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 2fq6_1_A DATA FIRST_RESID 5 DATA SEQUENCE KLDTQLVNAG RSKKYTLGAV NSVIQRASSL VFDSVEAKKH ATRNRANGEL DATA SEQUENCE FYGRRGTLTH FSLQQAMCEL EGGAGCVLFP CGAAAVANSI LAFIEQGDHV DATA SEQUENCE LMTNTAYEPS QDFCSKILSK LGVTTSWFDP LIGADIVKHL QPNTKIVFLE DATA SEQUENCE SPGSITMEVH DVPAIVAAVR SVVPDAIIMI DNTWAAGVLF KALDFGIDVS DATA SEQUENCE IQAATKYLVG HSDAMIGTAV CNARCWEQLR ENAYLMGQMV DADTAYITSR DATA SEQUENCE GLRTLGVRLR QHHESSLKVA EWLAEHPQVA RVNHPALPGS KGHEFWKRDF DATA SEQUENCE TGSSGLFSFV LKKKLNNEEL ANYLDNFSLF SMAYSWGGYE SLILANQPEH DATA SEQUENCE IAAIRPQGEI DFSGTLIRLH IGLEDVDDLI ADLDAGFARI V 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.606 176.600 0.010 0.000 0.988 5 K CA 0.000 56.292 56.287 0.008 0.000 0.838 5 K CB 0.000 32.502 32.500 0.004 0.000 1.064 6 L N 2.487 123.718 121.223 0.014 0.000 2.043 6 L HA -0.173 4.167 4.340 0.000 0.000 0.212 6 L C 1.447 178.328 176.870 0.019 0.000 1.075 6 L CA 2.214 57.065 54.840 0.018 0.000 0.752 6 L CB -0.198 41.876 42.059 0.025 0.000 0.891 6 L HN 0.144 nan 8.230 nan 0.000 0.432 7 D N -1.261 119.150 120.400 0.019 0.000 2.144 7 D HA -0.153 4.487 4.640 0.000 0.000 0.199 7 D C 2.039 178.348 176.300 0.015 0.000 0.984 7 D CA 1.824 55.835 54.000 0.019 0.000 0.834 7 D CB -0.167 40.643 40.800 0.018 0.000 0.955 7 D HN 0.407 nan 8.370 nan 0.000 0.465 8 T N 0.797 115.358 114.554 0.013 0.000 2.777 8 T HA -0.112 4.238 4.350 0.000 0.000 0.266 8 T C 1.962 176.668 174.700 0.011 0.000 1.040 8 T CA 0.789 62.895 62.100 0.011 0.000 1.141 8 T CB -0.056 68.817 68.868 0.009 0.000 0.868 8 T HN 0.182 nan 8.240 nan 0.000 0.444 9 Q N 0.291 120.097 119.800 0.011 0.000 2.084 9 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 9 Q C 2.429 178.437 176.000 0.012 0.000 0.978 9 Q CA 1.100 56.909 55.803 0.010 0.000 0.844 9 Q CB -0.343 28.400 28.738 0.008 0.000 0.898 9 Q HN 0.487 nan 8.270 nan 0.000 0.426 10 L N -0.251 120.981 121.223 0.015 0.000 2.017 10 L HA -0.210 4.130 4.340 0.000 0.000 0.208 10 L C 2.419 179.296 176.870 0.011 0.000 1.073 10 L CA 0.874 55.724 54.840 0.016 0.000 0.745 10 L CB -0.539 41.534 42.059 0.022 0.000 0.894 10 L HN 0.082 nan 8.230 nan 0.000 0.432 11 V N 0.181 120.102 119.914 0.012 0.000 2.380 11 V HA -0.304 3.816 4.120 0.000 0.000 0.251 11 V C 1.953 178.052 176.094 0.008 0.000 1.063 11 V CA 1.955 64.260 62.300 0.009 0.000 1.055 11 V CB -0.557 31.271 31.823 0.010 0.000 0.657 11 V HN 0.534 nan 8.190 nan 0.000 0.455 12 N N -0.443 118.265 118.700 0.013 0.000 2.368 12 N HA 0.170 4.910 4.740 0.000 0.000 0.178 12 N C 0.932 176.458 175.510 0.026 0.000 1.076 12 N CA 0.672 53.733 53.050 0.018 0.000 0.889 12 N CB 0.088 38.586 38.487 0.018 0.000 1.040 12 N HN 0.422 nan 8.380 nan 0.000 0.463 13 A N 0.797 123.629 122.820 0.020 0.000 2.563 13 A HA 0.329 4.649 4.320 0.000 0.000 0.256 13 A C 1.446 179.050 177.584 0.033 0.000 1.056 13 A CA 1.043 53.094 52.037 0.024 0.000 0.775 13 A CB -0.736 18.272 19.000 0.013 0.000 0.973 13 A HN 0.491 nan 8.150 nan 0.000 0.516 14 G N 2.548 111.387 108.800 0.065 0.000 2.179 14 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 14 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 14 G C 0.652 175.661 174.900 0.182 0.000 0.977 14 G CA 0.543 45.709 45.100 0.109 0.000 0.641 14 G HN 0.867 nan 8.290 nan 0.000 0.533 15 R N 1.223 121.799 120.500 0.125 0.000 4.031 15 R HA 0.334 4.674 4.340 0.000 0.000 0.269 15 R C 0.321 176.691 176.300 0.116 0.000 1.668 15 R CA 0.174 56.347 56.100 0.122 0.000 1.432 15 R CB 0.136 30.474 30.300 0.063 0.000 1.374 15 R HN 0.324 nan 8.270 nan 0.000 0.681 16 S N 1.014 116.808 115.700 0.156 0.000 2.576 16 S HA 0.025 4.495 4.470 0.000 0.000 0.276 16 S C 1.335 175.932 174.600 -0.006 0.000 1.339 16 S CA -0.370 57.846 58.200 0.027 0.000 1.039 16 S CB 1.681 64.823 63.200 -0.097 0.000 0.902 16 S HN 0.374 nan 8.310 nan 0.000 0.516 17 K N 2.298 122.677 120.400 -0.035 0.000 2.160 17 K HA -0.202 4.118 4.320 0.000 0.000 0.206 17 K C 1.904 178.470 176.600 -0.056 0.000 1.047 17 K CA 1.575 57.846 56.287 -0.025 0.000 0.930 17 K CB -0.151 32.334 32.500 -0.025 0.000 0.720 17 K HN 0.674 nan 8.250 nan 0.000 0.450 18 K N -1.141 119.148 120.400 -0.184 0.000 2.362 18 K HA -0.150 4.170 4.320 0.000 0.000 0.200 18 K C 0.994 177.523 176.600 -0.119 0.000 1.046 18 K CA 1.132 57.285 56.287 -0.223 0.000 0.952 18 K CB -0.047 32.226 32.500 -0.378 0.000 0.753 18 K HN 0.145 nan 8.250 nan 0.000 0.466 19 Y N 1.696 122.038 120.300 0.070 0.000 2.500 19 Y HA 0.035 4.585 4.550 0.000 0.000 0.284 19 Y C 2.727 178.661 175.900 0.056 0.000 1.118 19 Y CA 0.855 58.998 58.100 0.072 0.000 1.241 19 Y CB -0.280 38.227 38.460 0.079 0.000 1.171 19 Y HN 0.300 nan 8.280 nan 0.000 0.540 20 T N -2.626 112.045 114.554 0.196 0.000 3.009 20 T HA 0.039 4.389 4.350 0.000 0.000 0.258 20 T C 1.109 175.861 174.700 0.086 0.000 1.063 20 T CA 0.489 62.666 62.100 0.128 0.000 1.139 20 T CB -0.556 68.372 68.868 0.099 0.000 0.890 20 T HN 0.245 nan 8.240 nan 0.000 0.471 21 L N 0.919 122.181 121.223 0.066 0.000 3.843 21 L HA -0.215 4.125 4.340 0.000 0.000 0.411 21 L C 1.381 178.271 176.870 0.033 0.000 1.205 21 L CA 0.442 55.308 54.840 0.044 0.000 0.945 21 L CB -2.196 39.892 42.059 0.048 0.000 1.929 21 L HN 0.744 nan 8.230 nan 0.000 0.934 22 G N -2.526 106.293 108.800 0.033 0.000 2.284 22 G HA2 0.025 3.985 3.960 0.000 0.000 0.201 22 G HA3 0.025 3.985 3.960 0.000 0.000 0.201 22 G C 0.298 175.216 174.900 0.030 0.000 0.998 22 G CA -0.101 45.014 45.100 0.025 0.000 0.651 22 G HN 1.133 nan 8.290 nan 0.000 0.489 23 A N -0.190 122.655 122.820 0.041 0.000 2.246 23 A HA 0.842 5.162 4.320 0.000 0.000 0.291 23 A C 1.616 179.230 177.584 0.050 0.000 1.103 23 A CA 0.583 52.648 52.037 0.046 0.000 0.844 23 A CB 0.977 20.013 19.000 0.059 0.000 1.136 23 A HN 0.844 nan 8.150 nan 0.000 0.500 24 V N 0.743 120.687 119.914 0.050 0.000 2.346 24 V HA -0.063 4.057 4.120 0.000 0.000 0.244 24 V C 0.991 177.116 176.094 0.052 0.000 1.037 24 V CA 1.257 63.583 62.300 0.044 0.000 1.029 24 V CB -0.721 31.122 31.823 0.033 0.000 0.663 24 V HN 0.736 nan 8.190 nan 0.000 0.454 25 N N 0.662 119.409 118.700 0.078 0.000 2.476 25 N HA 0.239 4.980 4.740 0.000 0.000 0.275 25 N C 0.058 175.656 175.510 0.147 0.000 1.190 25 N CA 0.180 53.279 53.050 0.082 0.000 0.977 25 N CB 1.188 39.739 38.487 0.107 0.000 1.200 25 N HN 0.407 nan 8.380 nan 0.000 0.515 26 S N -0.565 115.216 115.700 0.134 0.000 2.573 26 S HA 0.132 4.602 4.470 0.000 0.000 0.277 26 S C 0.847 175.588 174.600 0.234 0.000 1.346 26 S CA -0.967 57.339 58.200 0.175 0.000 1.034 26 S CB 0.222 63.487 63.200 0.108 0.000 0.879 26 S HN 0.383 nan 8.310 nan 0.000 0.528 27 V N 0.624 120.621 119.914 0.139 0.000 3.237 27 V HA 0.393 4.513 4.120 0.000 0.000 0.305 27 V C 0.169 176.273 176.094 0.017 0.000 1.096 27 V CA -0.633 61.703 62.300 0.059 0.000 1.130 27 V CB -0.406 31.438 31.823 0.035 0.000 1.048 27 V HN 0.815 nan 8.190 nan 0.000 0.484 28 I N 2.469 122.976 120.570 -0.105 0.000 2.330 28 I HA 0.377 4.547 4.170 0.000 0.000 0.286 28 I C 0.089 176.134 176.117 -0.120 0.000 1.025 28 I CA 0.068 61.272 61.300 -0.160 0.000 1.197 28 I CB 1.186 39.000 38.000 -0.310 0.000 1.358 28 I HN 0.802 nan 8.210 nan 0.000 0.467 29 Q N 7.313 127.050 119.800 -0.105 0.000 2.431 29 Q HA 0.382 4.722 4.340 0.000 0.000 0.249 29 Q C -0.728 175.219 176.000 -0.087 0.000 1.025 29 Q CA -0.699 55.052 55.803 -0.085 0.000 0.835 29 Q CB 0.723 29.417 28.738 -0.073 0.000 1.207 29 Q HN 0.536 nan 8.270 nan 0.000 0.490 30 R N 2.123 122.575 120.500 -0.081 0.000 2.265 30 R HA 0.692 5.032 4.340 0.000 0.000 0.314 30 R C -0.973 175.287 176.300 -0.067 0.000 1.053 30 R CA -0.121 55.938 56.100 -0.068 0.000 0.931 30 R CB 1.386 31.645 30.300 -0.068 0.000 1.024 30 R HN 0.595 nan 8.270 nan 0.000 0.457 31 A N 1.392 124.169 122.820 -0.072 0.000 2.582 31 A HA 0.344 4.664 4.320 0.000 0.000 0.297 31 A C 0.086 177.577 177.584 -0.154 0.000 1.059 31 A CA -0.732 51.246 52.037 -0.098 0.000 0.705 31 A CB 1.276 20.215 19.000 -0.101 0.000 1.279 31 A HN 0.705 nan 8.150 nan 0.000 0.404 32 S N 0.750 116.356 115.700 -0.156 0.000 2.440 32 S HA 0.219 4.689 4.470 0.000 0.000 0.194 32 S C 0.880 175.361 174.600 -0.199 0.000 0.952 32 S CA 0.834 58.872 58.200 -0.270 0.000 0.898 32 S CB -0.732 62.408 63.200 -0.100 0.000 0.875 32 S HN 1.042 nan 8.310 nan 0.000 0.581 33 S N 2.151 117.856 115.700 0.008 0.000 2.552 33 S HA 0.379 4.849 4.470 0.000 0.000 0.289 33 S C -0.490 174.051 174.600 -0.099 0.000 1.304 33 S CA -0.106 58.109 58.200 0.026 0.000 1.063 33 S CB -0.185 63.009 63.200 -0.010 0.000 0.848 33 S HN 0.375 nan 8.310 nan 0.000 0.499 34 L N 3.369 124.481 121.223 -0.184 0.000 2.356 34 L HA 0.458 4.799 4.340 0.000 0.000 0.277 34 L C -0.516 175.962 176.870 -0.655 0.000 0.996 34 L CA -0.850 53.809 54.840 -0.301 0.000 0.822 34 L CB 1.662 43.611 42.059 -0.184 0.000 1.256 34 L HN 0.337 nan 8.230 nan 0.000 0.413 35 V N 3.243 122.881 119.914 -0.460 0.000 2.498 35 V HA 0.263 4.383 4.120 0.000 0.000 0.279 35 V C -0.327 175.493 176.094 -0.456 0.000 1.048 35 V CA -0.135 61.892 62.300 -0.455 0.000 0.967 35 V CB 0.933 32.645 31.823 -0.185 0.000 0.988 35 V HN 0.319 nan 8.190 nan 0.000 0.473 36 F N 2.776 122.736 119.950 0.017 0.000 2.404 36 F HA 0.403 4.930 4.527 -0.001 0.000 0.354 36 F C 1.188 177.003 175.800 0.025 0.000 1.122 36 F CA -1.078 56.941 58.000 0.031 0.000 1.080 36 F CB 0.826 39.844 39.000 0.031 0.000 1.131 36 F HN 0.446 nan 8.300 nan 0.000 0.471 37 D N 0.641 121.151 120.400 0.184 0.000 2.269 37 D HA -0.050 4.591 4.640 0.000 0.000 0.208 37 D C 0.717 177.080 176.300 0.104 0.000 0.963 37 D CA 1.021 55.085 54.000 0.107 0.000 0.864 37 D CB 0.276 41.120 40.800 0.073 0.000 0.936 37 D HN 0.490 nan 8.370 nan 0.000 0.505 38 S N -2.167 113.610 115.700 0.129 0.000 2.625 38 S HA 0.317 4.787 4.470 0.000 0.000 0.271 38 S C 0.757 175.406 174.600 0.081 0.000 1.161 38 S CA -0.777 57.475 58.200 0.087 0.000 0.820 38 S CB 1.591 64.825 63.200 0.057 0.000 1.137 38 S HN -0.205 nan 8.310 nan 0.000 0.470 39 V N 1.352 121.293 119.914 0.044 0.000 2.427 39 V HA -0.096 4.024 4.120 0.000 0.000 0.248 39 V C 2.850 178.944 176.094 -0.000 0.000 1.051 39 V CA 2.244 64.550 62.300 0.011 0.000 1.048 39 V CB -0.880 30.948 31.823 0.008 0.000 0.666 39 V HN 0.977 nan 8.190 nan 0.000 0.456 40 E N 0.790 121.002 120.200 0.020 0.000 2.038 40 E HA -0.253 4.097 4.350 0.000 0.000 0.195 40 E C 2.304 178.933 176.600 0.049 0.000 1.000 40 E CA 1.874 58.291 56.400 0.030 0.000 0.803 40 E CB -0.277 29.442 29.700 0.031 0.000 0.750 40 E HN 0.507 nan 8.360 nan 0.000 0.448 41 A N 1.582 124.439 122.820 0.061 0.000 1.908 41 A HA -0.223 4.097 4.320 0.000 0.000 0.218 41 A C 2.237 179.871 177.584 0.083 0.000 1.181 41 A CA 2.108 54.208 52.037 0.106 0.000 0.627 41 A CB -0.562 18.526 19.000 0.146 0.000 0.818 41 A HN 0.282 nan 8.150 nan 0.000 0.445 42 K N -0.458 119.894 120.400 -0.080 0.000 2.057 42 K HA -0.209 4.111 4.320 0.000 0.000 0.207 42 K C 2.233 178.669 176.600 -0.275 0.000 1.049 42 K CA 1.598 57.554 56.287 -0.552 0.000 0.931 42 K CB -0.147 31.971 32.500 -0.637 0.000 0.714 42 K HN 0.251 nan 8.250 nan 0.000 0.440 43 K N 0.740 121.077 120.400 -0.106 0.000 2.044 43 K HA -0.235 4.085 4.320 0.000 0.000 0.210 43 K C 2.131 178.728 176.600 -0.004 0.000 1.049 43 K CA 1.709 57.969 56.287 -0.046 0.000 0.927 43 K CB -0.579 31.913 32.500 -0.013 0.000 0.713 43 K HN 0.427 nan 8.250 nan 0.000 0.443 44 H N 0.006 119.058 119.070 -0.030 0.000 2.321 44 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 44 H C 1.735 177.076 175.328 0.023 0.000 1.087 44 H CA 1.814 57.862 56.048 0.000 0.000 1.319 44 H CB 0.144 29.922 29.762 0.027 0.000 1.379 44 H HN 0.286 nan 8.280 nan 0.000 0.501 45 A N 0.016 122.971 122.820 0.224 0.000 1.902 45 A HA -0.158 4.162 4.320 0.000 0.000 0.217 45 A C 2.664 180.325 177.584 0.128 0.000 1.181 45 A CA 2.109 54.319 52.037 0.288 0.000 0.623 45 A CB -1.001 18.319 19.000 0.533 0.000 0.818 45 A HN 0.512 nan 8.150 nan 0.000 0.443 46 T N 0.315 114.895 114.554 0.042 0.000 2.652 46 T HA -0.202 4.149 4.350 0.000 0.000 0.267 46 T C 2.026 176.541 174.700 -0.307 0.000 1.039 46 T CA 1.822 63.797 62.100 -0.208 0.000 1.153 46 T CB -0.366 68.463 68.868 -0.066 0.000 0.863 46 T HN 0.804 nan 8.240 nan 0.000 0.428 47 R N 1.521 121.894 120.500 -0.211 0.000 2.152 47 R HA 0.011 4.352 4.340 0.000 0.000 0.232 47 R C 1.192 177.345 176.300 -0.245 0.000 1.117 47 R CA 1.431 57.395 56.100 -0.228 0.000 0.981 47 R CB -0.263 29.913 30.300 -0.206 0.000 0.870 47 R HN 0.282 nan 8.270 nan 0.000 0.451 48 N N 1.223 119.784 118.700 -0.231 0.000 2.273 48 N HA 0.031 4.771 4.740 0.000 0.000 0.231 48 N C 0.642 176.050 175.510 -0.171 0.000 1.134 48 N CA -0.027 52.914 53.050 -0.182 0.000 0.856 48 N CB 0.631 39.040 38.487 -0.130 0.000 1.068 48 N HN 0.455 nan 8.380 nan 0.000 0.510 49 R N -0.009 120.311 120.500 -0.300 0.000 2.235 49 R HA 0.106 4.447 4.340 0.000 0.000 0.213 49 R C 1.163 177.316 176.300 -0.245 0.000 1.059 49 R CA 0.996 56.892 56.100 -0.341 0.000 0.997 49 R CB 0.005 29.725 30.300 -0.967 0.000 0.884 49 R HN -0.041 nan 8.270 nan 0.000 0.462 50 A N 0.935 123.598 122.820 -0.263 0.000 2.430 50 A HA 0.100 4.420 4.320 0.000 0.000 0.243 50 A C 0.777 178.282 177.584 -0.130 0.000 1.254 50 A CA -0.354 51.543 52.037 -0.234 0.000 0.914 50 A CB -0.145 18.649 19.000 -0.344 0.000 0.998 50 A HN 0.496 nan 8.150 nan 0.000 0.515 51 N N -0.283 118.338 118.700 -0.132 0.000 2.365 51 N HA 0.240 4.980 4.740 0.000 0.000 0.257 51 N C 0.787 176.189 175.510 -0.181 0.000 1.287 51 N CA 0.586 53.593 53.050 -0.072 0.000 0.882 51 N CB 0.193 38.641 38.487 -0.064 0.000 1.250 51 N HN 0.413 nan 8.380 nan 0.000 0.507 52 G N 1.638 110.183 108.800 -0.425 0.000 2.160 52 G HA2 -0.289 3.671 3.960 0.000 0.000 0.251 52 G HA3 -0.289 3.671 3.960 0.000 0.000 0.251 52 G C -0.242 174.318 174.900 -0.568 0.000 1.008 52 G CA 0.449 44.958 45.100 -0.985 0.000 0.724 52 G HN 0.604 nan 8.290 nan 0.000 0.514 53 E N -0.158 119.940 120.200 -0.170 0.000 2.191 53 E HA 0.571 4.922 4.350 0.000 0.000 0.278 53 E C 0.952 177.774 176.600 0.369 0.000 0.972 53 E CA -1.046 55.443 56.400 0.148 0.000 0.804 53 E CB 0.468 30.280 29.700 0.185 0.000 1.110 53 E HN 0.276 nan 8.360 nan 0.000 0.394 54 L N 5.596 127.118 121.223 0.497 0.000 2.601 54 L HA -0.006 4.334 4.340 0.000 0.000 0.277 54 L C 0.220 177.408 176.870 0.529 0.000 1.219 54 L CA 0.504 55.639 54.840 0.492 0.000 0.915 54 L CB -0.045 42.202 42.059 0.314 0.000 1.160 54 L HN 0.764 nan 8.230 nan 0.000 0.494 55 F N 3.736 123.895 119.950 0.349 0.000 1.975 55 F HA 0.252 4.779 4.527 -0.000 0.000 0.259 55 F C -0.603 175.456 175.800 0.431 0.000 1.011 55 F CA -0.282 57.978 58.000 0.434 0.000 1.196 55 F CB 0.674 39.868 39.000 0.324 0.000 1.427 55 F HN 0.272 nan 8.300 nan 0.000 0.669 56 Y N 0.246 120.682 120.300 0.227 0.000 2.521 56 Y HA 0.467 5.017 4.550 0.001 0.000 0.332 56 Y C 0.699 176.673 175.900 0.124 0.000 1.121 56 Y CA -1.084 57.054 58.100 0.063 0.000 1.037 56 Y CB 1.584 40.093 38.460 0.082 0.000 1.330 56 Y HN 0.136 nan 8.280 nan 0.000 0.452 57 G N 3.655 112.021 108.800 -0.724 0.000 2.450 57 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 57 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 57 G C 1.458 176.111 174.900 -0.413 0.000 1.130 57 G CA 1.020 45.809 45.100 -0.519 0.000 0.760 57 G HN 0.685 nan 8.290 nan 0.000 0.557 58 R N 0.054 120.288 120.500 -0.444 0.000 2.120 58 R HA -0.012 4.328 4.340 0.000 0.000 0.234 58 R C 2.495 178.926 176.300 0.217 0.000 1.123 58 R CA 0.818 56.911 56.100 -0.012 0.000 0.975 58 R CB -0.087 30.348 30.300 0.225 0.000 0.866 58 R HN 0.177 nan 8.270 nan 0.000 0.446 59 R N -0.377 120.299 120.500 0.294 0.000 2.240 59 R HA 0.122 4.462 4.340 0.000 0.000 0.203 59 R C 0.551 176.900 176.300 0.082 0.000 1.011 59 R CA 0.865 57.089 56.100 0.207 0.000 1.007 59 R CB 0.546 30.974 30.300 0.212 0.000 0.911 59 R HN 0.406 nan 8.270 nan 0.000 0.468 60 G N 0.310 109.023 108.800 -0.144 0.000 2.459 60 G HA2 -0.173 3.787 3.960 0.000 0.000 0.685 60 G HA3 -0.173 3.787 3.960 0.000 0.000 0.685 60 G C -0.232 174.446 174.900 -0.370 0.000 1.303 60 G CA -0.388 44.426 45.100 -0.477 0.000 0.907 60 G HN 0.162 nan 8.290 nan 0.000 0.632 61 T N -1.624 112.751 114.554 -0.298 0.000 2.844 61 T HA 0.690 5.040 4.350 0.000 0.000 0.274 61 T C 1.937 176.045 174.700 -0.987 0.000 0.991 61 T CA -0.061 61.747 62.100 -0.486 0.000 0.983 61 T CB 0.967 69.751 68.868 -0.141 0.000 1.310 61 T HN 0.841 nan 8.240 nan 0.000 0.596 62 L N 0.256 121.179 121.223 -0.501 0.000 2.081 62 L HA -0.126 4.214 4.340 0.000 0.000 0.212 62 L C 3.006 179.687 176.870 -0.316 0.000 1.080 62 L CA 1.749 56.442 54.840 -0.244 0.000 0.754 62 L CB -1.192 40.915 42.059 0.079 0.000 0.893 62 L HN 0.813 nan 8.230 nan 0.000 0.433 63 T N -2.214 112.174 114.554 -0.277 0.000 2.777 63 T HA -0.145 4.206 4.350 0.000 0.000 0.266 63 T C 1.760 176.268 174.700 -0.321 0.000 1.040 63 T CA 1.022 62.963 62.100 -0.264 0.000 1.141 63 T CB -0.297 68.410 68.868 -0.268 0.000 0.868 63 T HN 0.418 nan 8.240 nan 0.000 0.444 64 H N 0.292 119.199 119.070 -0.273 0.000 2.326 64 H HA -0.004 4.553 4.556 0.000 0.000 0.301 64 H C 2.197 177.483 175.328 -0.070 0.000 1.081 64 H CA 1.207 57.161 56.048 -0.157 0.000 1.334 64 H CB -0.431 29.248 29.762 -0.138 0.000 1.385 64 H HN 0.328 nan 8.280 nan 0.000 0.504 65 F N 1.195 121.109 119.950 -0.060 0.000 2.126 65 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 65 F C 2.943 178.452 175.800 -0.485 0.000 1.096 65 F CA 0.908 58.792 58.000 -0.192 0.000 1.255 65 F CB -1.245 37.681 39.000 -0.124 0.000 0.997 65 F HN 0.061 nan 8.300 nan 0.000 0.479 66 S N 0.368 115.666 115.700 -0.668 0.000 2.353 66 S HA -0.204 4.266 4.470 0.000 0.000 0.222 66 S C 2.181 176.672 174.600 -0.182 0.000 1.035 66 S CA 1.339 59.190 58.200 -0.582 0.000 1.025 66 S CB -0.674 62.248 63.200 -0.463 0.000 0.902 66 S HN 0.286 nan 8.310 nan 0.000 0.440 67 L N 1.709 122.858 121.223 -0.123 0.000 2.042 67 L HA -0.112 4.228 4.340 0.000 0.000 0.210 67 L C 2.435 179.302 176.870 -0.004 0.000 1.076 67 L CA 1.966 56.776 54.840 -0.050 0.000 0.749 67 L CB -0.862 41.173 42.059 -0.039 0.000 0.893 67 L HN 0.401 nan 8.230 nan 0.000 0.432 68 Q N -0.921 118.896 119.800 0.028 0.000 2.061 68 Q HA -0.307 4.034 4.340 0.000 0.000 0.204 68 Q C 2.272 178.277 176.000 0.008 0.000 0.984 68 Q CA 2.080 57.910 55.803 0.045 0.000 0.846 68 Q CB -0.342 28.463 28.738 0.112 0.000 0.902 68 Q HN 0.683 nan 8.270 nan 0.000 0.421 69 Q N 0.246 120.059 119.800 0.021 0.000 2.096 69 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 69 Q C 2.010 178.020 176.000 0.016 0.000 0.982 69 Q CA 1.562 57.386 55.803 0.035 0.000 0.850 69 Q CB -0.168 28.650 28.738 0.133 0.000 0.901 69 Q HN 0.392 nan 8.270 nan 0.000 0.422 70 A N 0.552 123.380 122.820 0.013 0.000 1.877 70 A HA -0.189 4.131 4.320 0.000 0.000 0.216 70 A C 2.040 179.624 177.584 0.000 0.000 1.186 70 A CA 1.637 53.679 52.037 0.008 0.000 0.620 70 A CB -0.467 18.533 19.000 -0.000 0.000 0.822 70 A HN 0.419 nan 8.150 nan 0.000 0.443 71 M N -0.626 118.974 119.600 -0.000 0.000 2.117 71 M HA -0.133 4.347 4.480 0.000 0.000 0.262 71 M C 2.399 178.687 176.300 -0.020 0.000 1.065 71 M CA 1.067 56.368 55.300 0.002 0.000 1.114 71 M CB -1.943 30.668 32.600 0.018 0.000 1.361 71 M HN 0.546 nan 8.290 nan 0.000 0.408 72 C N 1.055 120.328 119.300 -0.045 0.000 2.429 72 C HA -0.162 4.299 4.460 0.000 0.000 0.277 72 C C 2.683 177.637 174.990 -0.061 0.000 1.262 72 C CA 1.329 60.297 59.018 -0.083 0.000 1.733 72 C CB -1.149 26.512 27.740 -0.131 0.000 2.010 72 C HN 0.654 nan 8.230 nan 0.000 0.483 73 E N 0.902 121.080 120.200 -0.036 0.000 2.106 73 E HA -0.146 4.204 4.350 0.000 0.000 0.192 73 E C 1.885 178.472 176.600 -0.022 0.000 0.984 73 E CA 1.091 57.475 56.400 -0.027 0.000 0.806 73 E CB -0.509 29.184 29.700 -0.011 0.000 0.750 73 E HN 0.580 nan 8.360 nan 0.000 0.458 74 L N 0.809 122.024 121.223 -0.013 0.000 2.093 74 L HA -0.096 4.244 4.340 0.000 0.000 0.208 74 L C 2.037 178.899 176.870 -0.013 0.000 1.085 74 L CA 1.374 56.211 54.840 -0.006 0.000 0.755 74 L CB -0.247 41.816 42.059 0.007 0.000 0.904 74 L HN 0.139 nan 8.230 nan 0.000 0.435 75 E N -0.231 119.957 120.200 -0.020 0.000 2.476 75 E HA 0.137 4.487 4.350 0.000 0.000 0.196 75 E C 0.753 177.324 176.600 -0.048 0.000 1.029 75 E CA 0.375 56.758 56.400 -0.028 0.000 0.896 75 E CB 0.542 30.235 29.700 -0.011 0.000 1.012 75 E HN 0.441 nan 8.360 nan 0.000 0.475 76 G N 1.700 110.468 108.800 -0.053 0.000 2.333 76 G HA2 -0.220 3.740 3.960 0.000 0.000 0.296 76 G HA3 -0.220 3.740 3.960 0.000 0.000 0.296 76 G C 0.196 175.052 174.900 -0.073 0.000 1.059 76 G CA 0.110 45.172 45.100 -0.063 0.000 1.050 76 G HN 0.415 nan 8.290 nan 0.000 0.508 77 G N -1.827 106.917 108.800 -0.093 0.000 2.600 77 G HA2 0.854 4.814 3.960 0.000 0.000 0.303 77 G HA3 0.854 4.814 3.960 0.000 0.000 0.303 77 G C 0.810 175.592 174.900 -0.198 0.000 1.253 77 G CA 0.321 45.348 45.100 -0.122 0.000 0.974 77 G HN 1.253 nan 8.290 nan 0.000 0.483 78 A N -0.817 121.854 122.820 -0.248 0.000 1.975 78 A HA 0.588 4.908 4.320 0.000 0.000 0.215 78 A C 1.268 178.258 177.584 -0.991 0.000 1.170 78 A CA 1.552 53.346 52.037 -0.405 0.000 0.656 78 A CB -0.282 18.610 19.000 -0.181 0.000 0.821 78 A HN 1.654 nan 8.150 nan 0.000 0.449 79 G N -2.678 105.473 108.800 -1.081 0.000 2.660 79 G HA2 0.444 4.404 3.960 0.000 0.000 0.290 79 G HA3 0.444 4.404 3.960 0.000 0.000 0.290 79 G C -1.505 173.079 174.900 -0.526 0.000 1.432 79 G CA 0.141 44.314 45.100 -1.546 0.000 0.807 79 G HN 0.594 nan 8.290 nan 0.000 0.485 80 C N 1.236 120.427 119.300 -0.182 0.000 2.432 80 C HA 0.718 5.178 4.460 0.000 0.000 0.334 80 C C -0.374 174.719 174.990 0.171 0.000 1.155 80 C CA -0.352 58.689 59.018 0.039 0.000 1.335 80 C CB 0.021 27.772 27.740 0.019 0.000 1.964 80 C HN 0.646 nan 8.230 nan 0.000 0.444 81 V N 7.366 127.418 119.914 0.230 0.000 2.481 81 V HA 0.490 4.610 4.120 0.000 0.000 0.286 81 V C 0.107 176.208 176.094 0.012 0.000 1.042 81 V CA -0.361 62.021 62.300 0.138 0.000 0.928 81 V CB 1.488 33.429 31.823 0.197 0.000 0.986 81 V HN 0.774 nan 8.190 nan 0.000 0.462 82 L N 4.492 125.579 121.223 -0.226 0.000 2.331 82 L HA 0.712 5.053 4.340 0.000 0.000 0.275 82 L C -0.970 175.589 176.870 -0.518 0.000 1.022 82 L CA -0.253 54.493 54.840 -0.157 0.000 0.812 82 L CB 1.611 43.674 42.059 0.007 0.000 1.257 82 L HN 0.485 nan 8.230 nan 0.000 0.435 83 F N 0.561 120.559 119.950 0.080 0.000 2.626 83 F HA 0.405 4.932 4.527 -0.000 0.000 0.311 83 F C -1.737 174.090 175.800 0.044 0.000 1.088 83 F CA -1.376 56.658 58.000 0.058 0.000 0.949 83 F CB 1.296 40.326 39.000 0.049 0.000 1.322 83 F HN 0.267 nan 8.300 nan 0.000 0.461 84 P HA -0.020 nan 4.420 nan 0.000 0.226 84 P C 0.037 177.398 177.300 0.101 0.000 1.153 84 P CA 0.954 64.130 63.100 0.126 0.000 0.777 84 P CB 0.246 32.003 31.700 0.095 0.000 0.794 85 C N -5.663 113.705 119.300 0.114 0.000 3.295 85 C HA 0.726 5.186 4.460 0.000 0.000 0.341 85 C C 2.090 177.102 174.990 0.036 0.000 1.418 85 C CA -0.166 58.884 59.018 0.053 0.000 1.240 85 C CB 0.746 28.501 27.740 0.025 0.000 1.562 85 C HN 0.150 nan 8.230 nan 0.000 0.457 86 G N 0.555 109.348 108.800 -0.012 0.000 2.440 86 G HA2 0.108 4.068 3.960 0.000 0.000 0.218 86 G HA3 0.108 4.068 3.960 0.000 0.000 0.218 86 G C 1.619 176.495 174.900 -0.040 0.000 1.154 86 G CA 1.700 46.778 45.100 -0.036 0.000 0.767 86 G HN 1.716 nan 8.290 nan 0.000 0.552 87 A N 1.110 123.932 122.820 0.003 0.000 1.933 87 A HA 0.271 4.591 4.320 0.000 0.000 0.218 87 A C 2.810 180.335 177.584 -0.099 0.000 1.175 87 A CA 2.196 54.242 52.037 0.014 0.000 0.628 87 A CB -0.734 18.314 19.000 0.081 0.000 0.814 87 A HN 0.815 nan 8.150 nan 0.000 0.444 88 A N -0.145 122.628 122.820 -0.078 0.000 1.933 88 A HA 0.144 4.464 4.320 0.000 0.000 0.218 88 A C 2.470 179.805 177.584 -0.416 0.000 1.175 88 A CA 2.070 54.040 52.037 -0.111 0.000 0.628 88 A CB -0.901 18.147 19.000 0.080 0.000 0.814 88 A HN 1.029 nan 8.150 nan 0.000 0.444 89 A N -0.720 121.756 122.820 -0.574 0.000 1.930 89 A HA 0.082 4.402 4.320 0.000 0.000 0.217 89 A C 2.230 179.407 177.584 -0.679 0.000 1.175 89 A CA 1.605 52.873 52.037 -1.282 0.000 0.627 89 A CB -0.793 17.818 19.000 -0.649 0.000 0.815 89 A HN 0.334 nan 8.150 nan 0.000 0.443 90 V N -0.089 119.632 119.914 -0.322 0.000 2.244 90 V HA -0.234 3.886 4.120 0.000 0.000 0.244 90 V C 3.097 178.955 176.094 -0.393 0.000 1.042 90 V CA 1.994 64.197 62.300 -0.161 0.000 1.006 90 V CB -1.294 30.505 31.823 -0.041 0.000 0.641 90 V HN 0.600 nan 8.190 nan 0.000 0.446 91 A N 0.240 122.683 122.820 -0.628 0.000 1.883 91 A HA -0.263 4.058 4.320 0.000 0.000 0.217 91 A C 2.085 179.207 177.584 -0.771 0.000 1.186 91 A CA 2.253 53.514 52.037 -1.292 0.000 0.624 91 A CB -0.712 17.657 19.000 -1.051 0.000 0.822 91 A HN 0.628 nan 8.150 nan 0.000 0.444 92 N N -0.165 118.293 118.700 -0.404 0.000 2.250 92 N HA -0.069 4.671 4.740 0.000 0.000 0.181 92 N C 1.978 177.493 175.510 0.009 0.000 1.017 92 N CA 1.317 54.300 53.050 -0.112 0.000 0.866 92 N CB -0.202 38.342 38.487 0.095 0.000 0.985 92 N HN 0.449 nan 8.380 nan 0.000 0.429 93 S N 1.632 117.291 115.700 -0.068 0.000 2.359 93 S HA -0.055 4.415 4.470 0.000 0.000 0.224 93 S C 2.142 176.916 174.600 0.289 0.000 1.035 93 S CA 0.805 59.108 58.200 0.172 0.000 1.018 93 S CB -0.199 63.088 63.200 0.145 0.000 0.876 93 S HN 0.252 nan 8.310 nan 0.000 0.448 94 I N 0.935 121.612 120.570 0.178 0.000 2.142 94 I HA -0.184 3.986 4.170 0.000 0.000 0.240 94 I C 2.328 178.620 176.117 0.292 0.000 1.078 94 I CA 0.825 62.288 61.300 0.271 0.000 1.343 94 I CB -0.376 37.785 38.000 0.268 0.000 1.046 94 I HN 0.209 nan 8.210 nan 0.000 0.405 95 L N 1.306 122.675 121.223 0.244 0.000 2.043 95 L HA -0.232 4.108 4.340 0.000 0.000 0.212 95 L C 2.514 179.462 176.870 0.130 0.000 1.075 95 L CA 2.185 57.161 54.840 0.227 0.000 0.752 95 L CB -0.794 41.382 42.059 0.195 0.000 0.891 95 L HN 0.241 nan 8.230 nan 0.000 0.432 96 A N -2.031 120.837 122.820 0.081 0.000 2.125 96 A HA -0.163 4.157 4.320 0.000 0.000 0.219 96 A C 1.700 179.070 177.584 -0.357 0.000 1.156 96 A CA 1.764 53.716 52.037 -0.142 0.000 0.671 96 A CB -0.755 18.119 19.000 -0.210 0.000 0.794 96 A HN 0.507 nan 8.150 nan 0.000 0.459 97 F N -1.274 118.736 119.950 0.099 0.000 2.706 97 F HA 0.287 4.814 4.527 0.001 0.000 0.313 97 F C 0.417 176.261 175.800 0.073 0.000 1.096 97 F CA -0.988 57.062 58.000 0.084 0.000 1.219 97 F CB 0.283 39.337 39.000 0.090 0.000 1.051 97 F HN 0.166 nan 8.300 nan 0.000 0.568 98 I N -1.113 119.577 120.570 0.199 0.000 2.924 98 I HA 0.637 4.807 4.170 0.000 0.000 0.316 98 I C -0.279 175.890 176.117 0.087 0.000 1.014 98 I CA -1.309 60.074 61.300 0.139 0.000 1.106 98 I CB 1.006 39.076 38.000 0.118 0.000 1.311 98 I HN 0.124 nan 8.210 nan 0.000 0.502 99 E N 0.915 121.157 120.200 0.070 0.000 2.449 99 E HA 0.299 4.649 4.350 0.000 0.000 0.278 99 E C -1.404 175.219 176.600 0.038 0.000 0.992 99 E CA -1.146 55.283 56.400 0.047 0.000 0.807 99 E CB 0.897 30.622 29.700 0.042 0.000 1.350 99 E HN 0.754 nan 8.360 nan 0.000 0.462 100 Q N 0.352 120.168 119.800 0.027 0.000 2.315 100 Q HA 0.216 4.556 4.340 0.000 0.000 0.289 100 Q C 0.594 176.608 176.000 0.024 0.000 1.044 100 Q CA 1.481 57.295 55.803 0.020 0.000 0.920 100 Q CB 0.096 28.842 28.738 0.014 0.000 1.214 100 Q HN 0.970 nan 8.270 nan 0.000 0.392 101 G N 3.213 112.027 108.800 0.023 0.000 2.195 101 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 101 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 101 G C -0.363 174.563 174.900 0.043 0.000 0.984 101 G CA 0.107 45.224 45.100 0.028 0.000 0.633 101 G HN 0.722 nan 8.290 nan 0.000 0.525 102 D N 0.145 120.574 120.400 0.050 0.000 2.360 102 D HA 0.482 5.122 4.640 0.000 0.000 0.242 102 D C 0.367 176.725 176.300 0.098 0.000 1.184 102 D CA 0.093 54.135 54.000 0.070 0.000 0.930 102 D CB 0.486 41.325 40.800 0.064 0.000 1.161 102 D HN 0.410 nan 8.370 nan 0.000 0.447 103 H N -0.373 118.695 119.070 -0.005 0.000 2.572 103 H HA 0.496 5.052 4.556 0.000 0.000 0.359 103 H C -1.529 173.780 175.328 -0.031 0.000 1.134 103 H CA -0.787 55.245 56.048 -0.028 0.000 1.187 103 H CB 1.146 30.895 29.762 -0.023 0.000 1.597 103 H HN 0.001 nan 8.280 nan 0.000 0.524 104 V N 6.014 125.544 119.914 -0.640 0.000 2.459 104 V HA 0.195 4.315 4.120 0.000 0.000 0.295 104 V C -0.459 175.163 176.094 -0.785 0.000 1.029 104 V CA -0.815 61.169 62.300 -0.526 0.000 0.874 104 V CB 1.605 33.254 31.823 -0.289 0.000 0.985 104 V HN 0.510 nan 8.190 nan 0.000 0.438 105 L N 6.154 127.122 121.223 -0.425 0.000 2.294 105 L HA 0.707 5.047 4.340 0.000 0.000 0.283 105 L C -0.545 176.382 176.870 0.096 0.000 1.015 105 L CA -0.023 54.699 54.840 -0.197 0.000 0.831 105 L CB 1.152 43.197 42.059 -0.024 0.000 1.217 105 L HN 0.798 nan 8.230 nan 0.000 0.420 106 M N 3.591 123.215 119.600 0.039 0.000 2.464 106 M HA 0.382 4.862 4.480 0.000 0.000 0.308 106 M C -0.281 176.034 176.300 0.025 0.000 1.127 106 M CA -0.418 54.983 55.300 0.168 0.000 0.913 106 M CB 2.079 34.615 32.600 -0.106 0.000 1.689 106 M HN 0.665 nan 8.290 nan 0.000 0.445 107 T N 1.885 116.276 114.554 -0.271 0.000 2.934 107 T HA 0.042 4.392 4.350 0.000 0.000 0.306 107 T C 1.096 175.708 174.700 -0.146 0.000 1.042 107 T CA 0.252 61.849 62.100 -0.838 0.000 1.145 107 T CB 0.133 68.788 68.868 -0.356 0.000 0.982 107 T HN 0.877 nan 8.240 nan 0.000 0.544 108 N N 2.500 121.100 118.700 -0.167 0.000 2.550 108 N HA -0.062 4.678 4.740 0.000 0.000 0.186 108 N C 1.326 176.791 175.510 -0.076 0.000 1.110 108 N CA 1.108 54.130 53.050 -0.048 0.000 0.912 108 N CB -0.429 38.009 38.487 -0.082 0.000 0.968 108 N HN 0.668 nan 8.380 nan 0.000 0.448 109 T N -4.182 110.339 114.554 -0.054 0.000 3.144 109 T HA 0.490 4.840 4.350 0.000 0.000 0.249 109 T C 0.717 175.444 174.700 0.046 0.000 1.089 109 T CA -0.323 61.761 62.100 -0.026 0.000 0.989 109 T CB -0.404 68.427 68.868 -0.061 0.000 0.992 109 T HN 0.355 nan 8.240 nan 0.000 0.540 110 A N 1.495 124.381 122.820 0.110 0.000 2.498 110 A HA 0.359 4.679 4.320 0.000 0.000 0.239 110 A C 0.058 177.764 177.584 0.203 0.000 1.068 110 A CA -0.546 51.625 52.037 0.222 0.000 0.766 110 A CB -0.454 18.712 19.000 0.277 0.000 1.003 110 A HN 0.537 nan 8.150 nan 0.000 0.497 111 Y N 1.286 121.663 120.300 0.128 0.000 2.944 111 Y HA -0.137 4.413 4.550 -0.000 0.000 0.340 111 Y C 1.462 177.392 175.900 0.051 0.000 1.275 111 Y CA 1.270 59.430 58.100 0.099 0.000 1.590 111 Y CB 0.267 38.814 38.460 0.145 0.000 1.218 111 Y HN 0.987 nan 8.280 nan 0.000 0.576 112 E N 5.571 125.587 120.200 -0.307 0.000 2.086 112 E HA -0.227 4.123 4.350 0.000 0.000 0.200 112 E C -0.921 175.477 176.600 -0.337 0.000 1.012 112 E CA 1.843 58.054 56.400 -0.316 0.000 0.812 112 E CB -0.634 28.891 29.700 -0.291 0.000 0.743 112 E HN 0.646 nan 8.360 nan 0.000 0.453 113 P HA -0.088 nan 4.420 nan 0.000 0.219 113 P C 1.148 178.403 177.300 -0.074 0.000 1.146 113 P CA 1.330 64.253 63.100 -0.295 0.000 0.808 113 P CB 0.060 31.552 31.700 -0.347 0.000 0.779 114 S N -0.444 115.232 115.700 -0.041 0.000 2.355 114 S HA -0.202 4.268 4.470 0.000 0.000 0.222 114 S C 1.937 176.584 174.600 0.078 0.000 1.031 114 S CA 1.205 59.412 58.200 0.013 0.000 0.993 114 S CB -0.836 62.343 63.200 -0.035 0.000 0.859 114 S HN 0.342 nan 8.310 nan 0.000 0.453 115 Q N 0.854 120.711 119.800 0.094 0.000 2.050 115 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 115 Q C 1.669 177.778 176.000 0.182 0.000 0.980 115 Q CA 1.395 57.343 55.803 0.243 0.000 0.840 115 Q CB -0.368 28.336 28.738 -0.056 0.000 0.898 115 Q HN 0.427 nan 8.270 nan 0.000 0.424 116 D N 0.470 120.896 120.400 0.043 0.000 2.123 116 D HA -0.164 4.476 4.640 0.000 0.000 0.196 116 D C 1.554 177.884 176.300 0.050 0.000 0.992 116 D CA 0.829 54.840 54.000 0.019 0.000 0.833 116 D CB -0.397 40.384 40.800 -0.032 0.000 0.954 116 D HN 0.161 nan 8.370 nan 0.000 0.455 117 F N 1.449 121.379 119.950 -0.032 0.000 2.091 117 F HA -0.295 4.232 4.527 -0.000 0.000 0.299 117 F C 2.209 177.999 175.800 -0.017 0.000 1.103 117 F CA 1.230 59.211 58.000 -0.032 0.000 1.228 117 F CB -0.541 38.426 39.000 -0.055 0.000 0.984 117 F HN -0.001 nan 8.300 nan 0.000 0.477 118 C N 0.373 119.532 119.300 -0.235 0.000 2.432 118 C HA -0.153 4.307 4.460 0.000 0.000 0.277 118 C C 3.257 178.132 174.990 -0.193 0.000 1.249 118 C CA 1.604 60.434 59.018 -0.314 0.000 1.725 118 C CB -1.518 26.150 27.740 -0.120 0.000 2.028 118 C HN 0.723 nan 8.230 nan 0.000 0.477 119 S N 0.493 116.189 115.700 -0.007 0.000 2.428 119 S HA -0.053 4.417 4.470 0.000 0.000 0.230 119 S C 1.550 176.125 174.600 -0.042 0.000 1.014 119 S CA 1.062 59.282 58.200 0.032 0.000 0.957 119 S CB -0.325 62.944 63.200 0.115 0.000 0.784 119 S HN 0.706 nan 8.310 nan 0.000 0.499 120 K N -0.283 120.068 120.400 -0.082 0.000 2.313 120 K HA 0.354 4.675 4.320 0.000 0.000 0.197 120 K C 1.400 177.932 176.600 -0.113 0.000 1.061 120 K CA 0.166 56.409 56.287 -0.075 0.000 0.980 120 K CB 0.169 32.643 32.500 -0.043 0.000 0.888 120 K HN 0.276 nan 8.250 nan 0.000 0.502 121 I N 0.825 121.260 120.570 -0.223 0.000 2.900 121 I HA -0.040 4.130 4.170 0.000 0.000 0.251 121 I C 2.142 178.083 176.117 -0.293 0.000 1.102 121 I CA 0.802 61.960 61.300 -0.236 0.000 1.457 121 I CB -0.883 36.973 38.000 -0.241 0.000 1.285 121 I HN 0.048 nan 8.210 nan 0.000 0.459 122 L N 1.380 122.298 121.223 -0.508 0.000 2.079 122 L HA -0.235 4.106 4.340 0.000 0.000 0.210 122 L C 2.778 179.543 176.870 -0.175 0.000 1.081 122 L CA 1.911 56.545 54.840 -0.344 0.000 0.752 122 L CB -0.665 41.150 42.059 -0.407 0.000 0.896 122 L HN 0.357 nan 8.230 nan 0.000 0.433 123 S N 0.637 116.246 115.700 -0.152 0.000 2.400 123 S HA -0.230 4.240 4.470 0.000 0.000 0.232 123 S C 1.737 176.304 174.600 -0.056 0.000 1.025 123 S CA 1.362 59.514 58.200 -0.079 0.000 0.993 123 S CB -0.443 62.724 63.200 -0.054 0.000 0.808 123 S HN 0.613 nan 8.310 nan 0.000 0.478 124 K N 0.967 121.330 120.400 -0.062 0.000 2.444 124 K HA 0.251 4.571 4.320 0.000 0.000 0.193 124 K C 1.073 177.654 176.600 -0.031 0.000 1.024 124 K CA 0.266 56.530 56.287 -0.038 0.000 1.077 124 K CB -0.288 32.192 32.500 -0.033 0.000 0.833 124 K HN 0.404 nan 8.250 nan 0.000 0.517 125 L N 0.842 122.040 121.223 -0.041 0.000 2.818 125 L HA 0.309 4.650 4.340 0.000 0.000 0.243 125 L C 0.551 177.411 176.870 -0.017 0.000 1.185 125 L CA 0.073 54.897 54.840 -0.025 0.000 0.988 125 L CB 0.439 42.481 42.059 -0.027 0.000 1.292 125 L HN 0.507 nan 8.230 nan 0.000 0.519 126 G N 0.793 109.582 108.800 -0.018 0.000 2.160 126 G HA2 -0.237 3.724 3.960 0.000 0.000 0.251 126 G HA3 -0.237 3.724 3.960 0.000 0.000 0.251 126 G C -0.034 174.864 174.900 -0.005 0.000 1.008 126 G CA 0.130 45.226 45.100 -0.007 0.000 0.724 126 G HN 0.157 nan 8.290 nan 0.000 0.514 127 V N 1.398 121.299 119.914 -0.022 0.000 2.417 127 V HA 0.739 4.859 4.120 0.000 0.000 0.291 127 V C 0.781 176.856 176.094 -0.032 0.000 1.024 127 V CA 0.016 62.303 62.300 -0.022 0.000 0.861 127 V CB 1.708 33.508 31.823 -0.040 0.000 0.985 127 V HN 0.694 nan 8.190 nan 0.000 0.436 128 T N 1.145 115.703 114.554 0.008 0.000 2.929 128 T HA 0.702 5.053 4.350 0.000 0.000 0.284 128 T C -0.212 174.463 174.700 -0.042 0.000 1.014 128 T CA -0.597 61.518 62.100 0.025 0.000 1.051 128 T CB 1.687 70.617 68.868 0.105 0.000 1.028 128 T HN 0.565 nan 8.240 nan 0.000 0.485 129 T N 1.858 116.341 114.554 -0.117 0.000 2.886 129 T HA 0.721 5.071 4.350 0.000 0.000 0.292 129 T C -0.328 174.138 174.700 -0.390 0.000 1.012 129 T CA -0.806 61.055 62.100 -0.398 0.000 0.982 129 T CB 1.640 70.177 68.868 -0.553 0.000 1.018 129 T HN 1.034 nan 8.240 nan 0.000 0.451 130 S N 1.100 116.492 115.700 -0.513 0.000 2.732 130 S HA 0.887 5.357 4.470 0.000 0.000 0.293 130 S C -2.045 172.123 174.600 -0.721 0.000 1.159 130 S CA -1.019 56.923 58.200 -0.431 0.000 0.847 130 S CB 1.447 64.727 63.200 0.134 0.000 1.169 130 S HN 0.718 nan 8.310 nan 0.000 0.501 131 W N 0.234 121.562 121.300 0.047 0.000 3.031 131 W HA 0.749 5.409 4.660 -0.000 0.000 0.337 131 W C -1.050 175.424 176.519 -0.074 0.000 1.187 131 W CA -0.965 56.375 57.345 -0.009 0.000 1.166 131 W CB 1.054 30.477 29.460 -0.061 0.000 1.437 131 W HN 0.782 nan 8.180 nan 0.000 0.551 132 F N -0.625 119.348 119.950 0.037 0.000 2.588 132 F HA 0.520 5.047 4.527 -0.000 0.000 0.314 132 F C -0.282 175.556 175.800 0.063 0.000 1.069 132 F CA -1.475 56.447 58.000 -0.129 0.000 0.931 132 F CB 1.207 40.082 39.000 -0.208 0.000 1.260 132 F HN 0.259 nan 8.300 nan 0.000 0.465 133 D N 3.791 124.309 120.400 0.197 0.000 2.424 133 D HA 0.086 4.726 4.640 0.000 0.000 0.244 133 D C -1.592 174.854 176.300 0.243 0.000 1.134 133 D CA -1.384 52.710 54.000 0.157 0.000 0.881 133 D CB 1.784 42.698 40.800 0.189 0.000 1.191 133 D HN 0.385 nan 8.370 nan 0.000 0.445 134 P HA -0.078 nan 4.420 nan 0.000 0.223 134 P C 1.263 178.799 177.300 0.393 0.000 1.151 134 P CA 0.635 63.931 63.100 0.326 0.000 0.787 134 P CB 0.297 32.049 31.700 0.086 0.000 0.788 135 L N -0.942 120.435 121.223 0.256 0.000 2.653 135 L HA 0.128 4.468 4.340 0.000 0.000 0.232 135 L C 2.128 179.115 176.870 0.194 0.000 1.169 135 L CA -0.220 54.753 54.840 0.222 0.000 0.951 135 L CB -0.475 41.706 42.059 0.203 0.000 1.181 135 L HN -0.112 nan 8.230 nan 0.000 0.460 136 I N 0.255 120.965 120.570 0.232 0.000 2.394 136 I HA -0.057 4.113 4.170 0.000 0.000 0.251 136 I C 1.797 177.967 176.117 0.088 0.000 1.136 136 I CA 1.171 62.585 61.300 0.190 0.000 1.425 136 I CB -0.327 37.839 38.000 0.277 0.000 1.079 136 I HN 0.356 nan 8.210 nan 0.000 0.425 137 G N 0.242 109.060 108.800 0.031 0.000 2.634 137 G HA2 -0.446 3.514 3.960 0.000 0.000 0.309 137 G HA3 -0.446 3.514 3.960 0.000 0.000 0.309 137 G C 1.156 176.025 174.900 -0.052 0.000 1.265 137 G CA 0.908 45.976 45.100 -0.054 0.000 0.998 137 G HN 0.912 nan 8.290 nan 0.000 0.551 138 A N -0.811 121.991 122.820 -0.031 0.000 2.121 138 A HA 0.166 4.486 4.320 0.000 0.000 0.218 138 A C 1.792 179.360 177.584 -0.026 0.000 1.154 138 A CA 2.099 54.118 52.037 -0.030 0.000 0.679 138 A CB -0.280 18.714 19.000 -0.010 0.000 0.795 138 A HN 0.570 nan 8.150 nan 0.000 0.458 139 D N -0.342 120.055 120.400 -0.006 0.000 2.378 139 D HA -0.024 4.616 4.640 0.000 0.000 0.227 139 D C 1.399 177.687 176.300 -0.020 0.000 1.012 139 D CA 0.160 54.156 54.000 -0.007 0.000 0.905 139 D CB -0.140 40.673 40.800 0.022 0.000 0.895 139 D HN 0.588 nan 8.370 nan 0.000 0.532 140 I N 1.024 121.573 120.570 -0.036 0.000 2.700 140 I HA -0.228 3.942 4.170 0.000 0.000 0.261 140 I C 2.168 178.250 176.117 -0.058 0.000 1.219 140 I CA 0.521 61.790 61.300 -0.053 0.000 1.463 140 I CB 0.153 37.989 38.000 -0.274 0.000 1.092 140 I HN -0.106 nan 8.210 nan 0.000 0.452 141 V N -1.453 118.419 119.914 -0.070 0.000 2.392 141 V HA -0.313 3.807 4.120 0.000 0.000 0.249 141 V C 2.380 178.425 176.094 -0.081 0.000 1.059 141 V CA 1.820 64.083 62.300 -0.063 0.000 1.051 141 V CB -1.203 30.590 31.823 -0.051 0.000 0.658 141 V HN 0.383 nan 8.190 nan 0.000 0.455 142 K N -0.073 120.242 120.400 -0.142 0.000 2.127 142 K HA -0.281 4.039 4.320 0.000 0.000 0.212 142 K C 1.936 178.383 176.600 -0.255 0.000 1.050 142 K CA 2.675 58.811 56.287 -0.253 0.000 0.929 142 K CB -0.343 31.864 32.500 -0.489 0.000 0.715 142 K HN 0.776 nan 8.250 nan 0.000 0.457 143 H N -1.232 117.834 119.070 -0.007 0.000 2.586 143 H HA 0.212 4.768 4.556 0.000 0.000 0.273 143 H C -0.293 175.048 175.328 0.022 0.000 0.997 143 H CA -0.433 55.630 56.048 0.024 0.000 1.177 143 H CB 0.446 30.246 29.762 0.063 0.000 1.471 143 H HN -0.048 nan 8.280 nan 0.000 0.538 144 L N 2.183 123.450 121.223 0.074 0.000 2.313 144 L HA 0.177 4.517 4.340 0.000 0.000 0.282 144 L C -0.079 176.794 176.870 0.006 0.000 1.092 144 L CA -0.035 54.837 54.840 0.052 0.000 0.831 144 L CB 1.011 43.074 42.059 0.007 0.000 1.159 144 L HN 0.247 nan 8.230 nan 0.000 0.442 145 Q N 4.311 124.107 119.800 -0.006 0.000 2.215 145 Q HA 0.275 4.615 4.340 0.000 0.000 0.256 145 Q C -1.606 174.388 176.000 -0.011 0.000 0.972 145 Q CA -1.761 53.999 55.803 -0.070 0.000 0.889 145 Q CB 1.637 30.233 28.738 -0.238 0.000 1.281 145 Q HN 0.324 nan 8.270 nan 0.000 0.456 146 P HA -0.146 nan 4.420 nan 0.000 0.222 146 P C 0.211 177.523 177.300 0.019 0.000 1.147 146 P CA 1.170 64.270 63.100 0.000 0.000 0.790 146 P CB 0.160 31.856 31.700 -0.007 0.000 0.780 147 N N -1.825 116.889 118.700 0.024 0.000 2.276 147 N HA 0.008 4.748 4.740 0.000 0.000 0.212 147 N C -0.492 175.086 175.510 0.113 0.000 1.127 147 N CA 0.162 53.246 53.050 0.056 0.000 0.834 147 N CB -1.026 37.490 38.487 0.048 0.000 1.014 147 N HN -0.118 nan 8.380 nan 0.000 0.491 148 T N 1.209 115.843 114.554 0.133 0.000 2.769 148 T HA 0.069 4.419 4.350 0.000 0.000 0.293 148 T C 1.025 175.776 174.700 0.086 0.000 0.931 148 T CA -0.042 62.169 62.100 0.184 0.000 1.139 148 T CB 1.598 70.597 68.868 0.217 0.000 0.881 148 T HN 0.202 nan 8.240 nan 0.000 0.532 149 K N 3.468 123.906 120.400 0.064 0.000 2.287 149 K HA 0.259 4.579 4.320 0.000 0.000 0.199 149 K C 0.287 176.907 176.600 0.033 0.000 1.061 149 K CA 0.620 56.941 56.287 0.056 0.000 0.976 149 K CB 0.540 33.089 32.500 0.081 0.000 0.898 149 K HN 0.502 nan 8.250 nan 0.000 0.492 150 I N 2.013 122.592 120.570 0.016 0.000 2.498 150 I HA 0.299 4.469 4.170 0.000 0.000 0.290 150 I C -0.976 175.152 176.117 0.018 0.000 1.032 150 I CA -1.121 60.194 61.300 0.026 0.000 1.073 150 I CB 2.053 40.102 38.000 0.081 0.000 1.251 150 I HN -0.307 nan 8.210 nan 0.000 0.426 151 V N 6.303 126.237 119.914 0.033 0.000 2.357 151 V HA 0.354 4.474 4.120 0.000 0.000 0.284 151 V C -0.742 175.441 176.094 0.149 0.000 1.018 151 V CA -0.582 61.754 62.300 0.061 0.000 0.841 151 V CB 1.830 33.633 31.823 -0.033 0.000 0.991 151 V HN 0.498 nan 8.190 nan 0.000 0.437 152 F N 6.502 126.525 119.950 0.120 0.000 2.375 152 F HA 0.701 5.228 4.527 0.000 0.000 0.361 152 F C -0.410 175.523 175.800 0.222 0.000 1.117 152 F CA -0.520 57.562 58.000 0.136 0.000 1.037 152 F CB 0.857 39.921 39.000 0.106 0.000 1.192 152 F HN 0.316 nan 8.300 nan 0.000 0.452 153 L N 4.305 125.457 121.223 -0.119 0.000 2.358 153 L HA 0.615 4.955 4.340 0.000 0.000 0.268 153 L C -0.741 176.187 176.870 0.096 0.000 1.032 153 L CA -0.919 54.006 54.840 0.142 0.000 0.805 153 L CB 1.845 43.954 42.059 0.083 0.000 1.253 153 L HN 0.535 nan 8.230 nan 0.000 0.452 154 E N 0.831 121.242 120.200 0.352 0.000 2.317 154 E HA 0.341 4.691 4.350 0.000 0.000 0.270 154 E C -1.754 174.789 176.600 -0.093 0.000 0.899 154 E CA -0.145 56.343 56.400 0.145 0.000 0.814 154 E CB 1.864 31.693 29.700 0.215 0.000 1.296 154 E HN 0.469 nan 8.360 nan 0.000 0.404 155 S N 4.966 120.617 115.700 -0.082 0.000 2.672 155 S HA 0.557 5.027 4.470 0.000 0.000 0.291 155 S C -2.709 171.845 174.600 -0.076 0.000 1.145 155 S CA -1.460 56.600 58.200 -0.232 0.000 1.013 155 S CB 1.163 64.247 63.200 -0.194 0.000 1.017 155 S HN 0.325 nan 8.310 nan 0.000 0.487 156 P HA 0.272 nan 4.420 nan 0.000 0.272 156 P C 0.205 177.285 177.300 -0.367 0.000 1.240 156 P CA -0.180 62.605 63.100 -0.525 0.000 0.791 156 P CB 0.290 31.403 31.700 -0.977 0.000 0.978 157 G N 0.449 109.046 108.800 -0.337 0.000 2.527 157 G HA2 0.189 4.149 3.960 0.000 0.000 0.248 157 G HA3 0.189 4.149 3.960 0.000 0.000 0.248 157 G C -0.200 174.618 174.900 -0.137 0.000 1.231 157 G CA -0.274 44.707 45.100 -0.198 0.000 0.838 157 G HN 0.422 nan 8.290 nan 0.000 0.570 158 S N 0.175 115.865 115.700 -0.017 0.000 2.544 158 S HA 0.126 4.596 4.470 0.000 0.000 0.290 158 S C 1.484 176.063 174.600 -0.034 0.000 1.276 158 S CA 0.492 58.708 58.200 0.026 0.000 1.075 158 S CB -0.077 63.231 63.200 0.181 0.000 0.849 158 S HN 0.629 nan 8.310 nan 0.000 0.494 159 I N 0.450 120.968 120.570 -0.086 0.000 4.639 159 I HA -0.419 3.751 4.170 0.000 0.000 0.047 159 I C 1.904 177.931 176.117 -0.151 0.000 0.623 159 I CA 1.838 63.076 61.300 -0.103 0.000 0.827 159 I CB -1.825 36.155 38.000 -0.032 0.000 0.758 159 I HN 0.701 nan 8.210 nan 0.000 0.158 160 T N -0.818 113.660 114.554 -0.127 0.000 3.081 160 T HA 0.212 4.562 4.350 0.000 0.000 0.255 160 T C 1.009 175.608 174.700 -0.167 0.000 1.113 160 T CA 0.795 62.810 62.100 -0.142 0.000 1.082 160 T CB 0.424 69.251 68.868 -0.069 0.000 0.939 160 T HN 0.423 nan 8.240 nan 0.000 0.506 161 M N -0.678 118.793 119.600 -0.215 0.000 2.939 161 M HA -0.135 4.346 4.480 0.000 0.000 0.202 161 M C -0.608 175.507 176.300 -0.308 0.000 0.592 161 M CA 0.219 55.326 55.300 -0.321 0.000 0.749 161 M CB -2.955 29.458 32.600 -0.312 0.000 2.692 161 M HN 0.414 nan 8.290 nan 0.000 0.382 162 E N 0.472 120.540 120.200 -0.219 0.000 2.384 162 E HA 0.414 4.764 4.350 0.000 0.000 0.266 162 E C 0.255 176.710 176.600 -0.241 0.000 1.012 162 E CA -0.095 56.206 56.400 -0.166 0.000 0.901 162 E CB 0.849 30.496 29.700 -0.090 0.000 0.967 162 E HN 0.214 nan 8.360 nan 0.000 0.435 163 V N 4.772 124.598 119.914 -0.147 0.000 2.394 163 V HA 0.101 4.222 4.120 0.000 0.000 0.282 163 V C 0.094 176.210 176.094 0.037 0.000 1.031 163 V CA -0.829 61.392 62.300 -0.132 0.000 0.881 163 V CB 0.745 32.515 31.823 -0.088 0.000 0.982 163 V HN 0.658 nan 8.190 nan 0.000 0.451 164 H N 2.416 121.476 119.070 -0.018 0.000 2.771 164 H HA 0.082 4.638 4.556 0.000 0.000 0.364 164 H C 0.032 175.179 175.328 -0.303 0.000 1.133 164 H CA -0.078 55.920 56.048 -0.083 0.000 1.423 164 H CB 0.656 30.383 29.762 -0.059 0.000 1.425 164 H HN 0.615 nan 8.280 nan 0.000 0.606 165 D N 2.965 123.050 120.400 -0.525 0.000 2.483 165 D HA 0.044 4.684 4.640 0.000 0.000 0.220 165 D C 0.935 177.069 176.300 -0.276 0.000 1.173 165 D CA -0.106 53.388 54.000 -0.844 0.000 0.964 165 D CB 0.015 40.070 40.800 -1.242 0.000 1.046 165 D HN 0.197 nan 8.370 nan 0.000 0.517 166 V N 5.061 124.909 119.914 -0.110 0.000 2.295 166 V HA -0.146 3.974 4.120 0.000 0.000 0.246 166 V C -0.681 175.456 176.094 0.073 0.000 1.049 166 V CA 1.492 63.796 62.300 0.006 0.000 1.024 166 V CB -1.020 30.859 31.823 0.094 0.000 0.648 166 V HN 0.470 nan 8.190 nan 0.000 0.447 167 P HA -0.195 nan 4.420 nan 0.000 0.216 167 P C 1.632 178.967 177.300 0.058 0.000 1.153 167 P CA 2.174 65.378 63.100 0.173 0.000 0.858 167 P CB -0.151 31.686 31.700 0.229 0.000 0.789 168 A N -0.956 121.862 122.820 -0.004 0.000 1.930 168 A HA -0.144 4.176 4.320 0.000 0.000 0.217 168 A C 2.232 179.784 177.584 -0.053 0.000 1.175 168 A CA 1.266 53.285 52.037 -0.030 0.000 0.627 168 A CB -1.479 17.485 19.000 -0.060 0.000 0.815 168 A HN 0.096 nan 8.150 nan 0.000 0.443 169 I N -0.482 120.037 120.570 -0.085 0.000 2.202 169 I HA -0.200 3.970 4.170 0.000 0.000 0.242 169 I C 2.365 178.429 176.117 -0.088 0.000 1.091 169 I CA 1.138 62.364 61.300 -0.123 0.000 1.368 169 I CB -0.453 37.438 38.000 -0.183 0.000 1.058 169 I HN 0.140 nan 8.210 nan 0.000 0.410 170 V N 1.282 121.173 119.914 -0.038 0.000 2.332 170 V HA -0.322 3.799 4.120 0.000 0.000 0.248 170 V C 2.753 178.838 176.094 -0.015 0.000 1.055 170 V CA 2.109 64.401 62.300 -0.013 0.000 1.038 170 V CB -1.015 30.832 31.823 0.040 0.000 0.651 170 V HN 0.505 nan 8.190 nan 0.000 0.450 171 A N -0.235 122.581 122.820 -0.007 0.000 1.902 171 A HA -0.107 4.213 4.320 0.000 0.000 0.217 171 A C 2.412 179.984 177.584 -0.021 0.000 1.181 171 A CA 2.132 54.164 52.037 -0.008 0.000 0.623 171 A CB -0.739 18.262 19.000 0.001 0.000 0.818 171 A HN 0.573 nan 8.150 nan 0.000 0.443 172 A N -0.465 122.333 122.820 -0.036 0.000 1.855 172 A HA 0.011 4.331 4.320 0.000 0.000 0.215 172 A C 2.226 179.782 177.584 -0.047 0.000 1.191 172 A CA 1.771 53.782 52.037 -0.044 0.000 0.613 172 A CB -1.129 17.834 19.000 -0.061 0.000 0.829 172 A HN 0.413 nan 8.150 nan 0.000 0.442 173 V N 0.672 120.549 119.914 -0.062 0.000 2.252 173 V HA -0.318 3.802 4.120 0.000 0.000 0.249 173 V C 2.733 178.806 176.094 -0.034 0.000 1.056 173 V CA 2.304 64.571 62.300 -0.056 0.000 1.022 173 V CB -0.915 30.867 31.823 -0.068 0.000 0.641 173 V HN 0.473 nan 8.190 nan 0.000 0.445 174 R N 0.835 121.319 120.500 -0.027 0.000 2.127 174 R HA -0.113 4.227 4.340 0.000 0.000 0.238 174 R C 2.564 178.855 176.300 -0.015 0.000 1.134 174 R CA 1.696 57.786 56.100 -0.018 0.000 0.975 174 R CB -1.293 28.998 30.300 -0.014 0.000 0.865 174 R HN 0.760 nan 8.270 nan 0.000 0.447 175 S N -0.591 115.099 115.700 -0.017 0.000 2.461 175 S HA -0.006 4.464 4.470 0.000 0.000 0.228 175 S C 1.913 176.505 174.600 -0.013 0.000 1.005 175 S CA 0.811 59.003 58.200 -0.013 0.000 0.942 175 S CB 0.061 63.252 63.200 -0.014 0.000 0.776 175 S HN 0.047 nan 8.310 nan 0.000 0.514 176 V N 0.879 120.784 119.914 -0.016 0.000 2.911 176 V HA 0.276 4.396 4.120 0.000 0.000 0.237 176 V C 0.694 176.783 176.094 -0.008 0.000 1.156 176 V CA 0.709 63.001 62.300 -0.014 0.000 1.180 176 V CB 0.843 32.654 31.823 -0.020 0.000 0.932 176 V HN 0.573 nan 8.190 nan 0.000 0.483 177 V N -0.929 118.980 119.914 -0.008 0.000 2.260 177 V HA 0.448 4.568 4.120 0.000 0.000 0.263 177 V C -1.515 174.577 176.094 -0.003 0.000 1.036 177 V CA -1.419 60.881 62.300 -0.001 0.000 0.874 177 V CB 0.563 32.391 31.823 0.008 0.000 1.116 177 V HN 0.235 nan 8.190 nan 0.000 0.454 178 P HA -0.094 nan 4.420 nan 0.000 0.220 178 P C 0.723 178.023 177.300 -0.000 0.000 1.148 178 P CA 1.168 64.266 63.100 -0.003 0.000 0.803 178 P CB 0.419 32.118 31.700 -0.001 0.000 0.782 179 D N -0.011 120.394 120.400 0.008 0.000 2.348 179 D HA 0.059 4.699 4.640 0.000 0.000 0.216 179 D C 1.063 177.368 176.300 0.009 0.000 0.970 179 D CA 0.328 54.337 54.000 0.015 0.000 0.889 179 D CB -0.256 40.561 40.800 0.028 0.000 0.912 179 D HN 0.150 nan 8.370 nan 0.000 0.524 180 A N 1.062 123.881 122.820 -0.002 0.000 2.483 180 A HA 0.194 4.514 4.320 0.000 0.000 0.238 180 A C 0.308 177.858 177.584 -0.056 0.000 1.070 180 A CA -0.071 51.957 52.037 -0.015 0.000 0.770 180 A CB 0.309 19.302 19.000 -0.012 0.000 1.008 180 A HN 0.009 nan 8.150 nan 0.000 0.497 181 I N 2.936 123.448 120.570 -0.098 0.000 2.315 181 I HA 0.250 4.420 4.170 0.000 0.000 0.291 181 I C 0.056 176.096 176.117 -0.128 0.000 1.006 181 I CA -0.162 61.018 61.300 -0.200 0.000 1.265 181 I CB 0.399 38.119 38.000 -0.466 0.000 1.387 181 I HN 0.413 nan 8.210 nan 0.000 0.475 182 I N 7.005 127.510 120.570 -0.108 0.000 2.331 182 I HA 0.401 4.571 4.170 0.000 0.000 0.292 182 I C 0.128 176.190 176.117 -0.092 0.000 0.998 182 I CA -0.214 61.042 61.300 -0.073 0.000 1.267 182 I CB 0.944 38.913 38.000 -0.051 0.000 1.386 182 I HN 0.394 nan 8.210 nan 0.000 0.476 183 M N 7.005 126.536 119.600 -0.116 0.000 2.602 183 M HA 0.598 5.078 4.480 0.000 0.000 0.312 183 M C -0.943 175.131 176.300 -0.377 0.000 1.181 183 M CA -0.719 54.462 55.300 -0.199 0.000 0.910 183 M CB 3.319 35.827 32.600 -0.152 0.000 1.723 183 M HN 0.502 nan 8.290 nan 0.000 0.459 184 I N 0.960 121.330 120.570 -0.333 0.000 2.619 184 I HA 0.298 4.468 4.170 0.000 0.000 0.292 184 I C -1.272 174.680 176.117 -0.275 0.000 1.100 184 I CA -0.475 60.626 61.300 -0.331 0.000 1.043 184 I CB 1.905 39.888 38.000 -0.029 0.000 1.239 184 I HN 0.608 nan 8.210 nan 0.000 0.420 185 D N 6.334 126.582 120.400 -0.254 0.000 2.374 185 D HA 0.087 4.727 4.640 0.000 0.000 0.240 185 D C -0.233 176.149 176.300 0.136 0.000 1.229 185 D CA 0.445 54.478 54.000 0.056 0.000 0.895 185 D CB 0.350 41.306 40.800 0.260 0.000 1.046 185 D HN 0.648 nan 8.370 nan 0.000 0.498 186 N N 2.560 121.355 118.700 0.158 0.000 2.380 186 N HA 0.027 4.767 4.740 0.000 0.000 0.255 186 N C 0.636 176.319 175.510 0.288 0.000 1.158 186 N CA -0.205 52.983 53.050 0.230 0.000 0.878 186 N CB 0.488 39.099 38.487 0.207 0.000 1.138 186 N HN 0.221 nan 8.380 nan 0.000 0.509 187 T N -0.528 114.212 114.554 0.310 0.000 2.777 187 T HA -0.144 4.206 4.350 0.000 0.000 0.266 187 T C 1.219 176.251 174.700 0.552 0.000 1.040 187 T CA 0.836 63.125 62.100 0.315 0.000 1.141 187 T CB -0.240 68.761 68.868 0.221 0.000 0.868 187 T HN 0.498 nan 8.240 nan 0.000 0.444 188 W N 2.064 123.680 121.300 0.527 0.000 2.342 188 W HA -0.119 4.541 4.660 -0.000 0.000 0.297 188 W C 2.309 179.082 176.519 0.424 0.000 1.213 188 W CA 1.198 58.878 57.345 0.558 0.000 1.251 188 W CB -0.229 29.393 29.460 0.271 0.000 1.136 188 W HN 0.208 nan 8.180 nan 0.000 0.526 189 A N 0.010 123.217 122.820 0.645 0.000 2.238 189 A HA 0.373 4.693 4.320 0.000 0.000 0.208 189 A C 1.566 179.273 177.584 0.205 0.000 1.177 189 A CA 1.005 53.305 52.037 0.438 0.000 0.804 189 A CB -1.217 18.085 19.000 0.504 0.000 0.823 189 A HN 0.995 nan 8.150 nan 0.000 0.482 190 A N -2.545 120.406 122.820 0.217 0.000 2.826 190 A HA 0.055 4.375 4.320 0.000 0.000 0.274 190 A C 2.178 179.841 177.584 0.131 0.000 1.443 190 A CA 1.553 53.690 52.037 0.166 0.000 0.833 190 A CB -2.039 17.017 19.000 0.094 0.000 1.023 190 A HN 2.462 nan 8.150 nan 0.000 0.600 191 G N -3.347 105.545 108.800 0.153 0.000 2.382 191 G HA2 -0.271 3.689 3.960 0.000 0.000 0.259 191 G HA3 -0.271 3.689 3.960 0.000 0.000 0.259 191 G C 1.836 176.780 174.900 0.074 0.000 1.009 191 G CA 2.075 47.241 45.100 0.110 0.000 0.625 191 G HN 2.277 nan 8.290 nan 0.000 0.541 192 V N -1.755 118.205 119.914 0.077 0.000 3.523 192 V HA 0.498 4.618 4.120 0.000 0.000 0.255 192 V C 2.346 178.480 176.094 0.066 0.000 1.226 192 V CA 1.320 63.650 62.300 0.051 0.000 1.092 192 V CB -0.133 31.717 31.823 0.044 0.000 0.817 192 V HN 0.323 nan 8.190 nan 0.000 0.458 193 L N -0.553 120.740 121.223 0.118 0.000 2.478 193 L HA 0.316 4.657 4.340 0.000 0.000 0.223 193 L C 0.648 177.576 176.870 0.096 0.000 1.140 193 L CA 0.912 55.860 54.840 0.180 0.000 0.842 193 L CB -0.031 42.222 42.059 0.325 0.000 0.953 193 L HN 0.444 nan 8.230 nan 0.000 0.452 194 F N 0.654 120.471 119.950 -0.222 0.000 2.745 194 F HA 0.350 4.877 4.527 -0.000 0.000 0.343 194 F C -0.194 175.487 175.800 -0.198 0.000 1.196 194 F CA -1.089 56.614 58.000 -0.495 0.000 1.021 194 F CB 0.870 39.227 39.000 -1.072 0.000 1.297 194 F HN -0.315 nan 8.300 nan 0.000 0.486 195 K N 5.705 125.783 120.400 -0.537 0.000 2.278 195 K HA 0.338 4.658 4.320 0.000 0.000 0.237 195 K C 1.143 177.485 176.600 -0.430 0.000 1.229 195 K CA 0.455 56.546 56.287 -0.326 0.000 1.155 195 K CB 0.488 32.903 32.500 -0.142 0.000 1.590 195 K HN 0.816 nan 8.250 nan 0.000 0.290 196 A N 1.763 124.244 122.820 -0.566 0.000 1.903 196 A HA -0.208 4.112 4.320 0.000 0.000 0.219 196 A C 1.763 179.281 177.584 -0.110 0.000 1.191 196 A CA 1.440 53.224 52.037 -0.422 0.000 0.638 196 A CB -0.221 18.750 19.000 -0.049 0.000 0.823 196 A HN 0.437 nan 8.150 nan 0.000 0.451 197 L N 0.078 121.250 121.223 -0.085 0.000 2.265 197 L HA -0.120 4.220 4.340 0.000 0.000 0.215 197 L C 1.373 178.203 176.870 -0.066 0.000 1.117 197 L CA 1.702 56.512 54.840 -0.050 0.000 0.782 197 L CB -0.860 41.170 42.059 -0.048 0.000 0.914 197 L HN 0.316 nan 8.230 nan 0.000 0.441 198 D N -1.464 118.873 120.400 -0.105 0.000 2.317 198 D HA -0.085 4.555 4.640 0.000 0.000 0.211 198 D C 1.603 177.716 176.300 -0.311 0.000 0.966 198 D CA 0.821 54.697 54.000 -0.208 0.000 0.876 198 D CB -0.021 40.608 40.800 -0.284 0.000 0.927 198 D HN 0.266 nan 8.370 nan 0.000 0.519 199 F N -0.291 119.538 119.950 -0.202 0.000 2.732 199 F HA 0.292 4.819 4.527 0.000 0.000 0.303 199 F C 1.829 177.591 175.800 -0.063 0.000 1.110 199 F CA 0.064 57.992 58.000 -0.120 0.000 1.355 199 F CB 0.361 39.296 39.000 -0.108 0.000 1.081 199 F HN -0.006 nan 8.300 nan 0.000 0.565 200 G N 0.866 109.688 108.800 0.038 0.000 2.141 200 G HA2 -0.294 3.666 3.960 0.000 0.000 0.242 200 G HA3 -0.294 3.666 3.960 0.000 0.000 0.242 200 G C 0.284 175.200 174.900 0.027 0.000 0.982 200 G CA -0.259 44.853 45.100 0.020 0.000 0.662 200 G HN 0.289 nan 8.290 nan 0.000 0.527 201 I N 1.037 121.632 120.570 0.043 0.000 2.519 201 I HA 0.201 4.371 4.170 0.000 0.000 0.287 201 I C 1.203 177.315 176.117 -0.008 0.000 1.047 201 I CA -0.454 60.858 61.300 0.020 0.000 1.381 201 I CB 0.733 38.762 38.000 0.048 0.000 1.417 201 I HN 0.025 nan 8.210 nan 0.000 0.540 202 D N 4.075 124.454 120.400 -0.035 0.000 2.183 202 D HA 0.026 4.667 4.640 0.000 0.000 0.205 202 D C 0.042 176.330 176.300 -0.019 0.000 0.962 202 D CA 1.415 55.389 54.000 -0.043 0.000 0.849 202 D CB 0.546 41.284 40.800 -0.104 0.000 0.978 202 D HN 0.163 nan 8.370 nan 0.000 0.488 203 V N 0.616 120.516 119.914 -0.024 0.000 2.623 203 V HA 0.203 4.323 4.120 0.000 0.000 0.304 203 V C -0.485 175.618 176.094 0.014 0.000 1.054 203 V CA -0.811 61.503 62.300 0.023 0.000 0.882 203 V CB 2.102 33.953 31.823 0.047 0.000 1.002 203 V HN -0.093 nan 8.190 nan 0.000 0.424 204 S N 5.864 121.588 115.700 0.040 0.000 2.448 204 S HA 0.710 5.180 4.470 0.000 0.000 0.320 204 S C -0.592 174.051 174.600 0.071 0.000 1.071 204 S CA -0.414 57.813 58.200 0.045 0.000 1.113 204 S CB 0.063 63.291 63.200 0.046 0.000 0.972 204 S HN 0.522 nan 8.310 nan 0.000 0.465 205 I N 4.386 124.993 120.570 0.061 0.000 2.437 205 I HA 0.452 4.622 4.170 0.000 0.000 0.298 205 I C 0.132 176.305 176.117 0.092 0.000 0.984 205 I CA -0.534 60.815 61.300 0.082 0.000 1.214 205 I CB 1.702 39.749 38.000 0.079 0.000 1.365 205 I HN 0.504 nan 8.210 nan 0.000 0.469 206 Q N 3.832 123.685 119.800 0.087 0.000 2.347 206 Q HA 0.551 4.891 4.340 0.000 0.000 0.271 206 Q C -0.894 175.122 176.000 0.027 0.000 1.064 206 Q CA -0.962 54.884 55.803 0.071 0.000 0.800 206 Q CB 2.605 31.389 28.738 0.077 0.000 1.304 206 Q HN 0.787 nan 8.270 nan 0.000 0.438 207 A N 1.637 124.437 122.820 -0.033 0.000 2.666 207 A HA 0.384 4.704 4.320 0.000 0.000 0.301 207 A C 1.117 178.625 177.584 -0.127 0.000 1.470 207 A CA 0.422 52.394 52.037 -0.108 0.000 1.159 207 A CB -0.366 18.497 19.000 -0.229 0.000 1.116 207 A HN 0.876 nan 8.150 nan 0.000 0.548 208 A N 2.448 125.239 122.820 -0.049 0.000 2.070 208 A HA -0.059 4.261 4.320 0.000 0.000 0.220 208 A C 2.131 179.661 177.584 -0.090 0.000 1.159 208 A CA 2.137 54.151 52.037 -0.038 0.000 0.656 208 A CB -0.892 18.119 19.000 0.018 0.000 0.800 208 A HN 0.683 nan 8.150 nan 0.000 0.453 209 T N 0.169 114.650 114.554 -0.123 0.000 2.718 209 T HA -0.243 4.107 4.350 0.000 0.000 0.266 209 T C 1.643 176.163 174.700 -0.301 0.000 1.033 209 T CA 2.076 64.067 62.100 -0.182 0.000 1.151 209 T CB -0.223 68.522 68.868 -0.204 0.000 0.853 209 T HN 0.474 nan 8.240 nan 0.000 0.466 210 K N 0.229 120.367 120.400 -0.436 0.000 2.696 210 K HA 0.211 4.531 4.320 0.000 0.000 0.169 210 K C 1.714 178.027 176.600 -0.479 0.000 1.126 210 K CA 0.814 56.685 56.287 -0.694 0.000 1.251 210 K CB -1.054 30.788 32.500 -1.096 0.000 1.753 210 K HN 0.204 nan 8.250 nan 0.000 0.480 211 Y N 1.095 121.261 120.300 -0.223 0.000 2.352 211 Y HA -0.011 4.539 4.550 0.000 0.000 0.292 211 Y C 1.940 177.824 175.900 -0.028 0.000 1.136 211 Y CA 0.815 58.860 58.100 -0.091 0.000 1.227 211 Y CB -0.435 38.002 38.460 -0.039 0.000 0.991 211 Y HN 0.092 nan 8.280 nan 0.000 0.545 212 L N -1.337 119.945 121.223 0.099 0.000 1.976 212 L HA -0.235 4.105 4.340 0.000 0.000 0.209 212 L C 2.289 179.203 176.870 0.074 0.000 1.071 212 L CA 1.214 56.102 54.840 0.080 0.000 0.746 212 L CB -1.125 40.964 42.059 0.049 0.000 0.890 212 L HN 0.045 nan 8.230 nan 0.000 0.432 213 V N -0.055 119.882 119.914 0.040 0.000 2.233 213 V HA -0.205 3.915 4.120 0.000 0.000 0.247 213 V C 1.886 178.103 176.094 0.206 0.000 1.050 213 V CA 2.062 64.409 62.300 0.079 0.000 1.010 213 V CB -1.170 30.666 31.823 0.022 0.000 0.637 213 V HN 0.801 nan 8.190 nan 0.000 0.444 214 G N -1.218 107.632 108.800 0.084 0.000 2.176 214 G HA2 -0.295 3.666 3.960 0.000 0.000 0.253 214 G HA3 -0.295 3.666 3.960 0.000 0.000 0.253 214 G C 0.297 175.118 174.900 -0.131 0.000 0.979 214 G CA 0.663 45.776 45.100 0.022 0.000 0.641 214 G HN 0.697 nan 8.290 nan 0.000 0.530 215 H N -0.755 118.347 119.070 0.052 0.000 3.230 215 H HA 0.455 5.011 4.556 0.000 0.000 0.259 215 H C 1.492 176.811 175.328 -0.014 0.000 1.195 215 H CA 0.409 56.546 56.048 0.148 0.000 1.112 215 H CB 0.728 30.632 29.762 0.238 0.000 1.638 215 H HN 0.441 nan 8.280 nan 0.000 0.624 216 S N 1.110 116.789 115.700 -0.036 0.000 3.635 216 S HA -0.190 4.280 4.470 0.000 0.000 0.328 216 S C 0.512 175.097 174.600 -0.026 0.000 1.135 216 S CA 1.266 59.405 58.200 -0.102 0.000 0.942 216 S CB -1.111 61.976 63.200 -0.189 0.000 0.930 216 S HN 0.864 nan 8.310 nan 0.000 0.512 217 D N -1.210 119.202 120.400 0.020 0.000 2.516 217 D HA 0.538 5.178 4.640 0.000 0.000 0.241 217 D C 0.073 176.380 176.300 0.013 0.000 1.246 217 D CA 0.531 54.547 54.000 0.026 0.000 0.808 217 D CB -0.062 40.773 40.800 0.058 0.000 1.147 217 D HN 0.601 nan 8.370 nan 0.000 0.527 218 A N 0.466 123.288 122.820 0.002 0.000 2.475 218 A HA 0.772 5.092 4.320 0.000 0.000 0.301 218 A C -0.931 176.642 177.584 -0.019 0.000 1.059 218 A CA -0.769 51.267 52.037 -0.001 0.000 0.710 218 A CB 1.659 20.664 19.000 0.009 0.000 1.288 218 A HN 0.103 nan 8.150 nan 0.000 0.408 219 M N 2.116 121.710 119.600 -0.010 0.000 2.383 219 M HA 0.734 5.214 4.480 0.000 0.000 0.325 219 M C -0.834 175.472 176.300 0.010 0.000 1.092 219 M CA -0.445 54.845 55.300 -0.017 0.000 0.961 219 M CB 2.018 34.610 32.600 -0.014 0.000 1.672 219 M HN 0.736 nan 8.290 nan 0.000 0.438 220 I N 0.630 121.208 120.570 0.013 0.000 2.746 220 I HA 0.657 4.827 4.170 0.000 0.000 0.290 220 I C -1.599 174.560 176.117 0.069 0.000 1.600 220 I CA -0.237 61.097 61.300 0.057 0.000 1.019 220 I CB 1.954 39.984 38.000 0.050 0.000 1.426 220 I HN 0.769 nan 8.210 nan 0.000 0.460 221 G N 3.149 112.042 108.800 0.155 0.000 2.453 221 G HA2 0.749 4.709 3.960 0.000 0.000 0.323 221 G HA3 0.749 4.709 3.960 0.000 0.000 0.323 221 G C -0.970 174.112 174.900 0.303 0.000 1.198 221 G CA -0.330 44.875 45.100 0.175 0.000 0.959 221 G HN 0.725 nan 8.290 nan 0.000 0.482 222 T N -2.196 112.506 114.554 0.247 0.000 2.906 222 T HA 0.766 5.116 4.350 0.000 0.000 0.295 222 T C -0.556 174.315 174.700 0.285 0.000 1.061 222 T CA -0.630 61.640 62.100 0.283 0.000 1.000 222 T CB 2.180 71.146 68.868 0.164 0.000 1.103 222 T HN 1.541 nan 8.240 nan 0.000 0.486 223 A N 2.089 125.119 122.820 0.349 0.000 2.457 223 A HA 0.652 4.972 4.320 0.000 0.000 0.283 223 A C -0.597 177.121 177.584 0.224 0.000 1.166 223 A CA -0.716 51.494 52.037 0.289 0.000 0.740 223 A CB 0.955 20.204 19.000 0.416 0.000 1.181 223 A HN 0.866 nan 8.150 nan 0.000 0.446 224 V N 1.970 121.965 119.914 0.134 0.000 2.406 224 V HA 0.302 4.422 4.120 0.000 0.000 0.272 224 V C 0.087 176.221 176.094 0.066 0.000 1.043 224 V CA -0.328 62.012 62.300 0.067 0.000 0.915 224 V CB 0.581 32.417 31.823 0.021 0.000 0.988 224 V HN 0.938 nan 8.190 nan 0.000 0.466 225 C N 5.205 124.538 119.300 0.055 0.000 2.435 225 C HA 0.547 5.007 4.460 0.000 0.000 0.333 225 C C 0.561 175.572 174.990 0.035 0.000 1.202 225 C CA -1.236 57.845 59.018 0.106 0.000 1.830 225 C CB 1.168 29.075 27.740 0.279 0.000 2.326 225 C HN 0.998 nan 8.230 nan 0.000 0.507 226 N N 1.572 120.304 118.700 0.053 0.000 2.263 226 N HA 0.263 5.003 4.740 0.000 0.000 0.239 226 N C 0.800 176.376 175.510 0.109 0.000 1.317 226 N CA 0.149 53.223 53.050 0.039 0.000 0.909 226 N CB 0.286 38.787 38.487 0.023 0.000 1.171 226 N HN 0.708 nan 8.380 nan 0.000 0.492 227 A N -0.321 122.555 122.820 0.093 0.000 1.969 227 A HA -0.166 4.154 4.320 0.000 0.000 0.218 227 A C 2.188 179.878 177.584 0.177 0.000 1.169 227 A CA 1.426 53.560 52.037 0.161 0.000 0.635 227 A CB -0.774 18.289 19.000 0.106 0.000 0.810 227 A HN 0.781 nan 8.150 nan 0.000 0.445 228 R N -0.736 119.837 120.500 0.122 0.000 2.117 228 R HA -0.194 4.146 4.340 0.000 0.000 0.243 228 R C 1.359 177.762 176.300 0.171 0.000 1.143 228 R CA 2.247 58.415 56.100 0.114 0.000 0.968 228 R CB -0.435 29.905 30.300 0.067 0.000 0.863 228 R HN 0.545 nan 8.270 nan 0.000 0.444 229 C N -1.656 117.775 119.300 0.218 0.000 3.230 229 C HA 0.148 4.609 4.460 0.000 0.000 0.300 229 C C 1.725 176.991 174.990 0.459 0.000 1.292 229 C CA -1.363 57.861 59.018 0.343 0.000 1.707 229 C CB -1.032 26.816 27.740 0.179 0.000 2.181 229 C HN 0.722 nan 8.230 nan 0.000 0.655 230 W N 2.842 124.241 121.300 0.164 0.000 2.333 230 W HA -0.174 4.486 4.660 0.001 0.000 0.316 230 W C 2.252 178.834 176.519 0.105 0.000 1.215 230 W CA 2.202 59.627 57.345 0.133 0.000 1.278 230 W CB -0.673 28.832 29.460 0.076 0.000 1.154 230 W HN 0.485 nan 8.180 nan 0.000 0.486 231 E N -0.289 119.849 120.200 -0.103 0.000 2.058 231 E HA -0.347 4.003 4.350 0.000 0.000 0.194 231 E C 2.270 178.741 176.600 -0.214 0.000 0.997 231 E CA 1.951 58.135 56.400 -0.360 0.000 0.801 231 E CB -0.550 29.001 29.700 -0.247 0.000 0.746 231 E HN 0.509 nan 8.360 nan 0.000 0.450 232 Q N -0.141 119.609 119.800 -0.082 0.000 2.050 232 Q HA -0.182 4.159 4.340 0.000 0.000 0.202 232 Q C 2.272 178.100 176.000 -0.286 0.000 0.980 232 Q CA 1.389 57.075 55.803 -0.195 0.000 0.840 232 Q CB -0.145 28.449 28.738 -0.239 0.000 0.898 232 Q HN 0.349 nan 8.270 nan 0.000 0.424 233 L N 1.167 122.310 121.223 -0.132 0.000 2.017 233 L HA -0.158 4.182 4.340 0.000 0.000 0.208 233 L C 2.364 179.265 176.870 0.052 0.000 1.073 233 L CA 1.926 56.767 54.840 0.001 0.000 0.745 233 L CB -1.016 41.291 42.059 0.413 0.000 0.894 233 L HN 0.243 nan 8.230 nan 0.000 0.432 234 R N -0.622 119.884 120.500 0.009 0.000 2.082 234 R HA -0.164 4.176 4.340 0.000 0.000 0.234 234 R C 2.046 178.305 176.300 -0.067 0.000 1.136 234 R CA 1.685 57.754 56.100 -0.053 0.000 0.935 234 R CB -0.104 30.009 30.300 -0.313 0.000 0.842 234 R HN 0.366 nan 8.270 nan 0.000 0.430 235 E N 0.493 120.610 120.200 -0.138 0.000 2.110 235 E HA -0.141 4.209 4.350 0.000 0.000 0.193 235 E C 1.745 178.348 176.600 0.005 0.000 0.988 235 E CA 1.024 57.376 56.400 -0.081 0.000 0.804 235 E CB -0.354 29.265 29.700 -0.136 0.000 0.745 235 E HN 0.399 nan 8.360 nan 0.000 0.458 236 N N 0.912 119.586 118.700 -0.044 0.000 2.216 236 N HA -0.056 4.684 4.740 0.000 0.000 0.183 236 N C 1.721 177.257 175.510 0.043 0.000 1.017 236 N CA 1.291 54.325 53.050 -0.026 0.000 0.861 236 N CB -0.396 38.023 38.487 -0.112 0.000 0.986 236 N HN 0.138 nan 8.380 nan 0.000 0.428 237 A N 0.198 123.068 122.820 0.083 0.000 1.908 237 A HA -0.196 4.124 4.320 0.000 0.000 0.218 237 A C 2.122 179.764 177.584 0.097 0.000 1.181 237 A CA 1.100 53.220 52.037 0.140 0.000 0.627 237 A CB -0.991 18.109 19.000 0.166 0.000 0.818 237 A HN 0.372 nan 8.150 nan 0.000 0.445 238 Y N 0.238 120.519 120.300 -0.033 0.000 2.224 238 Y HA -0.120 4.430 4.550 0.000 0.000 0.289 238 Y C 1.934 177.834 175.900 0.001 0.000 1.146 238 Y CA 1.680 59.764 58.100 -0.026 0.000 1.182 238 Y CB -0.247 38.192 38.460 -0.035 0.000 0.983 238 Y HN 0.228 nan 8.280 nan 0.000 0.524 239 L N -0.693 120.567 121.223 0.062 0.000 2.275 239 L HA -0.217 4.123 4.340 0.000 0.000 0.215 239 L C 1.667 178.514 176.870 -0.038 0.000 1.119 239 L CA 0.626 55.465 54.840 -0.001 0.000 0.790 239 L CB -0.302 41.777 42.059 0.032 0.000 0.919 239 L HN 0.262 nan 8.230 nan 0.000 0.443 240 M N -0.860 118.729 119.600 -0.018 0.000 2.495 240 M HA 0.216 4.696 4.480 0.000 0.000 0.237 240 M C 1.476 177.751 176.300 -0.043 0.000 1.131 240 M CA 0.467 55.766 55.300 -0.002 0.000 1.032 240 M CB -0.861 31.774 32.600 0.057 0.000 1.513 240 M HN 0.291 nan 8.290 nan 0.000 0.488 241 G N 1.178 109.891 108.800 -0.145 0.000 2.198 241 G HA2 -0.204 3.756 3.960 0.000 0.000 0.260 241 G HA3 -0.204 3.756 3.960 0.000 0.000 0.260 241 G C 0.004 174.834 174.900 -0.117 0.000 1.025 241 G CA -0.030 44.952 45.100 -0.196 0.000 0.769 241 G HN 0.439 nan 8.290 nan 0.000 0.507 242 Q N -0.283 119.470 119.800 -0.078 0.000 2.296 242 Q HA 0.665 5.005 4.340 0.000 0.000 0.262 242 Q C 0.864 176.787 176.000 -0.128 0.000 0.981 242 Q CA 0.618 56.386 55.803 -0.058 0.000 0.905 242 Q CB 1.097 29.822 28.738 -0.022 0.000 1.186 242 Q HN 0.948 nan 8.270 nan 0.000 0.399 243 M N -0.744 118.804 119.600 -0.087 0.000 2.949 243 M HA 0.689 5.169 4.480 0.000 0.000 0.270 243 M C -1.549 174.748 176.300 -0.005 0.000 1.221 243 M CA -1.102 54.151 55.300 -0.079 0.000 0.818 243 M CB 1.710 34.264 32.600 -0.077 0.000 1.635 243 M HN 0.179 nan 8.290 nan 0.000 0.492 244 V N 1.043 120.985 119.914 0.047 0.000 3.040 244 V HA 0.513 4.633 4.120 0.000 0.000 0.312 244 V C -1.429 174.778 176.094 0.189 0.000 1.115 244 V CA -0.343 62.019 62.300 0.103 0.000 0.998 244 V CB 2.358 34.247 31.823 0.111 0.000 1.042 244 V HN 1.041 nan 8.190 nan 0.000 0.433 245 D N 3.774 124.245 120.400 0.118 0.000 2.362 245 D HA 0.217 4.857 4.640 0.000 0.000 0.242 245 D C 0.926 177.244 176.300 0.031 0.000 1.132 245 D CA 0.268 54.330 54.000 0.104 0.000 0.907 245 D CB 2.106 42.925 40.800 0.032 0.000 1.195 245 D HN 0.669 nan 8.370 nan 0.000 0.429 246 A N 2.589 125.376 122.820 -0.055 0.000 1.908 246 A HA -0.251 4.069 4.320 0.000 0.000 0.218 246 A C 1.697 179.163 177.584 -0.197 0.000 1.181 246 A CA 2.018 53.849 52.037 -0.343 0.000 0.627 246 A CB -0.655 18.221 19.000 -0.208 0.000 0.818 246 A HN 0.713 nan 8.150 nan 0.000 0.445 247 D N -1.215 119.127 120.400 -0.095 0.000 2.144 247 D HA -0.057 4.583 4.640 0.000 0.000 0.200 247 D C 1.993 178.305 176.300 0.020 0.000 0.978 247 D CA 1.660 55.632 54.000 -0.048 0.000 0.833 247 D CB -0.202 40.564 40.800 -0.056 0.000 0.961 247 D HN 0.391 nan 8.370 nan 0.000 0.470 248 T N 0.110 114.662 114.554 -0.003 0.000 2.746 248 T HA -0.166 4.184 4.350 0.000 0.000 0.267 248 T C 2.040 176.739 174.700 -0.001 0.000 1.039 248 T CA 1.257 63.364 62.100 0.011 0.000 1.142 248 T CB -0.405 68.472 68.868 0.015 0.000 0.866 248 T HN 0.186 nan 8.240 nan 0.000 0.444 249 A N 0.798 123.587 122.820 -0.051 0.000 1.873 249 A HA -0.172 4.149 4.320 0.000 0.000 0.218 249 A C 2.057 179.610 177.584 -0.051 0.000 1.193 249 A CA 1.964 53.949 52.037 -0.086 0.000 0.629 249 A CB -1.253 17.596 19.000 -0.252 0.000 0.826 249 A HN 0.621 nan 8.150 nan 0.000 0.447 250 Y N -0.235 119.972 120.300 -0.155 0.000 2.081 250 Y HA -0.246 4.304 4.550 0.000 0.000 0.280 250 Y C 2.116 177.974 175.900 -0.070 0.000 1.163 250 Y CA 2.029 60.063 58.100 -0.111 0.000 1.135 250 Y CB -0.180 38.213 38.460 -0.111 0.000 0.970 250 Y HN 0.260 nan 8.280 nan 0.000 0.498 251 I N 0.102 120.716 120.570 0.073 0.000 2.454 251 I HA -0.247 3.923 4.170 0.000 0.000 0.254 251 I C 2.096 178.172 176.117 -0.067 0.000 1.156 251 I CA 1.818 63.114 61.300 -0.005 0.000 1.433 251 I CB -1.272 36.763 38.000 0.058 0.000 1.082 251 I HN 0.360 nan 8.210 nan 0.000 0.432 252 T N -0.244 114.281 114.554 -0.049 0.000 2.770 252 T HA -0.090 4.260 4.350 0.000 0.000 0.263 252 T C 2.127 176.789 174.700 -0.063 0.000 1.039 252 T CA 1.545 63.626 62.100 -0.031 0.000 1.142 252 T CB -0.181 68.681 68.868 -0.010 0.000 0.868 252 T HN 0.238 nan 8.240 nan 0.000 0.435 253 S N 0.971 116.603 115.700 -0.114 0.000 2.368 253 S HA -0.181 4.289 4.470 0.000 0.000 0.226 253 S C 2.112 176.612 174.600 -0.167 0.000 1.044 253 S CA 1.341 59.456 58.200 -0.141 0.000 1.062 253 S CB -0.323 62.762 63.200 -0.192 0.000 0.931 253 S HN 0.383 nan 8.310 nan 0.000 0.440 254 R N 0.435 120.768 120.500 -0.279 0.000 2.103 254 R HA -0.149 4.191 4.340 0.000 0.000 0.242 254 R C 2.467 178.719 176.300 -0.079 0.000 1.142 254 R CA 1.562 57.521 56.100 -0.235 0.000 0.960 254 R CB -0.824 29.276 30.300 -0.334 0.000 0.858 254 R HN 0.487 nan 8.270 nan 0.000 0.439 255 G N 0.896 109.679 108.800 -0.027 0.000 2.440 255 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 255 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 255 G C 1.453 176.393 174.900 0.067 0.000 1.154 255 G CA 0.773 45.917 45.100 0.073 0.000 0.767 255 G HN 0.254 nan 8.290 nan 0.000 0.552 256 L N 0.092 121.330 121.223 0.026 0.000 2.081 256 L HA -0.126 4.214 4.340 0.000 0.000 0.212 256 L C 3.111 179.999 176.870 0.030 0.000 1.080 256 L CA 0.964 55.821 54.840 0.029 0.000 0.754 256 L CB -0.413 41.649 42.059 0.005 0.000 0.893 256 L HN 0.116 nan 8.230 nan 0.000 0.433 257 R N -0.065 120.444 120.500 0.014 0.000 2.120 257 R HA -0.105 4.235 4.340 0.000 0.000 0.234 257 R C 1.984 178.305 176.300 0.035 0.000 1.123 257 R CA 1.764 57.873 56.100 0.014 0.000 0.975 257 R CB -1.353 28.943 30.300 -0.006 0.000 0.866 257 R HN 0.526 nan 8.270 nan 0.000 0.446 258 T N -2.458 112.132 114.554 0.060 0.000 3.092 258 T HA 0.141 4.491 4.350 0.000 0.000 0.258 258 T C 1.594 176.343 174.700 0.082 0.000 1.031 258 T CA -0.323 61.820 62.100 0.071 0.000 0.925 258 T CB 0.032 68.959 68.868 0.098 0.000 1.036 258 T HN -0.025 nan 8.240 nan 0.000 0.544 259 L N 2.383 123.656 121.223 0.083 0.000 2.079 259 L HA 0.179 4.519 4.340 0.000 0.000 0.210 259 L C 2.371 179.285 176.870 0.073 0.000 1.081 259 L CA 2.170 57.066 54.840 0.094 0.000 0.752 259 L CB -1.035 41.074 42.059 0.083 0.000 0.896 259 L HN 0.389 nan 8.230 nan 0.000 0.433 260 G N -1.045 107.788 108.800 0.054 0.000 2.404 260 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 260 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 260 G C 1.552 176.477 174.900 0.040 0.000 1.174 260 G CA 1.296 46.423 45.100 0.045 0.000 0.780 260 G HN 0.457 nan 8.290 nan 0.000 0.537 261 V N -0.808 119.126 119.914 0.033 0.000 2.427 261 V HA -0.027 4.093 4.120 0.000 0.000 0.248 261 V C 2.584 178.681 176.094 0.005 0.000 1.051 261 V CA 1.840 64.150 62.300 0.017 0.000 1.048 261 V CB -0.686 31.143 31.823 0.011 0.000 0.666 261 V HN 0.272 nan 8.190 nan 0.000 0.456 262 R N 0.282 120.801 120.500 0.031 0.000 2.075 262 R HA 0.036 4.376 4.340 0.000 0.000 0.230 262 R C 2.489 178.823 176.300 0.056 0.000 1.140 262 R CA 2.058 58.171 56.100 0.022 0.000 0.928 262 R CB -0.673 29.724 30.300 0.162 0.000 0.834 262 R HN 0.433 nan 8.270 nan 0.000 0.429 263 L N 0.485 121.784 121.223 0.126 0.000 2.081 263 L HA -0.229 4.112 4.340 0.000 0.000 0.212 263 L C 2.696 179.633 176.870 0.110 0.000 1.080 263 L CA 1.453 56.349 54.840 0.093 0.000 0.754 263 L CB -0.401 41.651 42.059 -0.012 0.000 0.893 263 L HN 0.228 nan 8.230 nan 0.000 0.433 264 R N -0.485 120.058 120.500 0.072 0.000 2.081 264 R HA -0.223 4.117 4.340 0.000 0.000 0.235 264 R C 2.290 178.616 176.300 0.043 0.000 1.131 264 R CA 1.619 57.758 56.100 0.065 0.000 0.960 264 R CB -0.239 30.074 30.300 0.023 0.000 0.856 264 R HN 0.330 nan 8.270 nan 0.000 0.436 265 Q N -0.160 119.627 119.800 -0.021 0.000 2.079 265 Q HA -0.156 4.185 4.340 0.000 0.000 0.200 265 Q C 1.835 177.817 176.000 -0.030 0.000 0.974 265 Q CA 1.457 57.220 55.803 -0.067 0.000 0.840 265 Q CB 0.013 28.661 28.738 -0.150 0.000 0.898 265 Q HN 0.438 nan 8.270 nan 0.000 0.430 266 H N -0.854 118.259 119.070 0.073 0.000 2.353 266 H HA -0.143 4.413 4.556 0.000 0.000 0.300 266 H C 2.043 177.440 175.328 0.115 0.000 1.090 266 H CA 1.646 57.739 56.048 0.075 0.000 1.327 266 H CB -0.379 29.419 29.762 0.060 0.000 1.383 266 H HN 0.432 nan 8.280 nan 0.000 0.508 267 H N 1.343 120.487 119.070 0.123 0.000 2.267 267 H HA -0.121 4.435 4.556 0.000 0.000 0.297 267 H C 2.263 177.626 175.328 0.059 0.000 1.080 267 H CA 2.021 58.130 56.048 0.100 0.000 1.278 267 H CB -0.127 29.698 29.762 0.105 0.000 1.365 267 H HN 0.502 nan 8.280 nan 0.000 0.489 268 E N -0.264 120.050 120.200 0.190 0.000 2.051 268 E HA -0.128 4.222 4.350 0.000 0.000 0.192 268 E C 2.359 179.001 176.600 0.069 0.000 0.991 268 E CA 1.436 57.870 56.400 0.057 0.000 0.799 268 E CB 0.085 29.776 29.700 -0.015 0.000 0.748 268 E HN 0.380 nan 8.360 nan 0.000 0.449 269 S N 0.437 116.184 115.700 0.077 0.000 2.355 269 S HA -0.170 4.300 4.470 0.000 0.000 0.222 269 S C 2.198 176.864 174.600 0.109 0.000 1.031 269 S CA 1.363 59.607 58.200 0.074 0.000 0.993 269 S CB -0.313 62.925 63.200 0.063 0.000 0.859 269 S HN 0.492 nan 8.310 nan 0.000 0.453 270 S N 1.880 117.675 115.700 0.159 0.000 2.382 270 S HA -0.038 4.433 4.470 0.000 0.000 0.228 270 S C 1.841 176.373 174.600 -0.113 0.000 1.027 270 S CA 0.951 59.265 58.200 0.190 0.000 0.991 270 S CB -0.589 62.832 63.200 0.369 0.000 0.823 270 S HN 0.316 nan 8.310 nan 0.000 0.469 271 L N 1.813 122.939 121.223 -0.162 0.000 2.093 271 L HA 0.163 4.503 4.340 0.000 0.000 0.208 271 L C 2.482 179.225 176.870 -0.212 0.000 1.085 271 L CA 1.830 56.433 54.840 -0.395 0.000 0.755 271 L CB -0.780 41.144 42.059 -0.225 0.000 0.904 271 L HN 0.346 nan 8.230 nan 0.000 0.435 272 K N -0.954 119.408 120.400 -0.064 0.000 2.026 272 K HA -0.140 4.180 4.320 0.000 0.000 0.208 272 K C 1.870 178.512 176.600 0.071 0.000 1.048 272 K CA 1.909 58.196 56.287 -0.000 0.000 0.929 272 K CB -0.124 32.384 32.500 0.014 0.000 0.713 272 K HN 0.282 nan 8.250 nan 0.000 0.439 273 V N 1.457 121.438 119.914 0.112 0.000 2.287 273 V HA -0.279 3.841 4.120 0.000 0.000 0.248 273 V C 2.506 178.763 176.094 0.272 0.000 1.053 273 V CA 2.056 64.529 62.300 0.288 0.000 1.027 273 V CB -0.946 31.128 31.823 0.418 0.000 0.646 273 V HN 0.506 nan 8.190 nan 0.000 0.447 274 A N -0.335 122.448 122.820 -0.061 0.000 1.908 274 A HA -0.285 4.035 4.320 0.000 0.000 0.218 274 A C 2.195 179.727 177.584 -0.086 0.000 1.181 274 A CA 2.157 54.060 52.037 -0.223 0.000 0.627 274 A CB -0.529 18.028 19.000 -0.738 0.000 0.818 274 A HN 0.645 nan 8.150 nan 0.000 0.445 275 E N -1.819 118.336 120.200 -0.075 0.000 2.072 275 E HA -0.223 4.127 4.350 0.000 0.000 0.191 275 E C 1.754 178.385 176.600 0.052 0.000 0.985 275 E CA 1.275 57.653 56.400 -0.037 0.000 0.801 275 E CB -0.262 29.419 29.700 -0.032 0.000 0.750 275 E HN 0.868 nan 8.360 nan 0.000 0.452 276 W N 1.493 122.773 121.300 -0.033 0.000 2.355 276 W HA -0.169 4.491 4.660 0.000 0.000 0.309 276 W C 1.664 178.198 176.519 0.025 0.000 1.206 276 W CA 1.314 58.666 57.345 0.012 0.000 1.284 276 W CB -0.338 29.150 29.460 0.046 0.000 1.145 276 W HN -0.043 nan 8.180 nan 0.000 0.502 277 L N 0.772 121.909 121.223 -0.143 0.000 2.083 277 L HA -0.180 4.160 4.340 0.000 0.000 0.209 277 L C 2.700 179.394 176.870 -0.294 0.000 1.083 277 L CA 1.389 55.984 54.840 -0.409 0.000 0.752 277 L CB -1.272 40.628 42.059 -0.265 0.000 0.899 277 L HN 0.135 nan 8.230 nan 0.000 0.433 278 A N -0.751 121.972 122.820 -0.162 0.000 2.070 278 A HA -0.197 4.123 4.320 0.000 0.000 0.220 278 A C 2.079 179.574 177.584 -0.148 0.000 1.159 278 A CA 1.592 53.555 52.037 -0.124 0.000 0.656 278 A CB -0.241 18.702 19.000 -0.096 0.000 0.800 278 A HN 0.310 nan 8.150 nan 0.000 0.453 279 E N -1.238 118.847 120.200 -0.192 0.000 2.481 279 E HA 0.128 4.478 4.350 0.000 0.000 0.198 279 E C 0.043 176.472 176.600 -0.284 0.000 1.027 279 E CA -0.151 56.135 56.400 -0.190 0.000 0.900 279 E CB -0.266 29.350 29.700 -0.141 0.000 0.993 279 E HN 0.727 nan 8.360 nan 0.000 0.482 280 H N -0.253 118.527 119.070 -0.483 0.000 2.722 280 H HA 0.123 4.679 4.556 0.000 0.000 0.328 280 H C -1.671 173.380 175.328 -0.462 0.000 1.067 280 H CA -1.628 54.052 56.048 -0.614 0.000 1.447 280 H CB 1.466 30.623 29.762 -1.008 0.000 1.469 280 H HN -0.068 nan 8.280 nan 0.000 0.544 281 P HA -0.154 nan 4.420 nan 0.000 0.221 281 P C 0.446 177.617 177.300 -0.214 0.000 1.145 281 P CA 1.368 64.257 63.100 -0.350 0.000 0.795 281 P CB 0.257 31.734 31.700 -0.372 0.000 0.775 282 Q N -1.284 118.424 119.800 -0.153 0.000 2.360 282 Q HA 0.125 4.465 4.340 0.000 0.000 0.202 282 Q C -0.257 175.677 176.000 -0.110 0.000 0.915 282 Q CA 0.043 55.759 55.803 -0.144 0.000 0.943 282 Q CB 0.478 29.077 28.738 -0.232 0.000 1.064 282 Q HN 0.097 nan 8.270 nan 0.000 0.511 283 V N 0.361 120.198 119.914 -0.129 0.000 2.417 283 V HA 0.325 4.445 4.120 0.000 0.000 0.291 283 V C 0.498 176.583 176.094 -0.015 0.000 1.024 283 V CA -0.153 62.127 62.300 -0.034 0.000 0.861 283 V CB 1.410 33.150 31.823 -0.138 0.000 0.985 283 V HN 0.188 nan 8.190 nan 0.000 0.436 284 A N 4.996 127.839 122.820 0.039 0.000 1.878 284 A HA 0.259 4.579 4.320 0.000 0.000 0.213 284 A C 1.118 178.712 177.584 0.016 0.000 1.192 284 A CA 0.909 52.959 52.037 0.021 0.000 0.619 284 A CB 0.158 19.181 19.000 0.039 0.000 0.837 284 A HN 0.722 nan 8.150 nan 0.000 0.446 285 R N -2.172 118.352 120.500 0.041 0.000 2.663 285 R HA 0.530 4.870 4.340 0.000 0.000 0.267 285 R C -2.389 173.962 176.300 0.085 0.000 1.038 285 R CA -0.463 55.655 56.100 0.030 0.000 0.886 285 R CB 1.788 32.092 30.300 0.007 0.000 1.249 285 R HN 0.051 nan 8.270 nan 0.000 0.463 286 V N 2.544 122.502 119.914 0.074 0.000 2.540 286 V HA 0.393 4.513 4.120 0.000 0.000 0.302 286 V C -0.744 175.413 176.094 0.105 0.000 1.035 286 V CA -0.878 61.519 62.300 0.162 0.000 0.873 286 V CB 1.874 33.782 31.823 0.142 0.000 0.992 286 V HN 0.798 nan 8.190 nan 0.000 0.428 287 N N 2.903 121.695 118.700 0.153 0.000 2.817 287 N HA 0.400 5.140 4.740 0.000 0.000 0.234 287 N C -0.856 174.728 175.510 0.123 0.000 1.066 287 N CA -0.358 52.723 53.050 0.051 0.000 0.926 287 N CB 0.380 38.839 38.487 -0.046 0.000 1.176 287 N HN 0.819 nan 8.380 nan 0.000 0.506 288 H N 1.309 120.333 119.070 -0.076 0.000 2.906 288 H HA 0.240 4.796 4.556 0.000 0.000 0.324 288 H C -2.019 173.098 175.328 -0.352 0.000 0.973 288 H CA -2.264 53.666 56.048 -0.198 0.000 1.321 288 H CB 1.753 31.260 29.762 -0.426 0.000 1.535 288 H HN 0.220 nan 8.280 nan 0.000 0.518 289 P HA -0.233 nan 4.420 nan 0.000 0.217 289 P C 0.811 177.718 177.300 -0.655 0.000 1.148 289 P CA 1.949 64.732 63.100 -0.528 0.000 0.834 289 P CB 0.239 31.371 31.700 -0.946 0.000 0.783 290 A N -1.980 120.420 122.820 -0.701 0.000 2.169 290 A HA 0.060 4.380 4.320 0.000 0.000 0.212 290 A C 0.921 178.172 177.584 -0.555 0.000 1.153 290 A CA 0.079 51.448 52.037 -1.114 0.000 0.756 290 A CB -0.856 17.496 19.000 -1.080 0.000 0.813 290 A HN 0.161 nan 8.150 nan 0.000 0.471 291 L N 1.251 122.167 121.223 -0.511 0.000 2.265 291 L HA 0.429 4.769 4.340 0.000 0.000 0.288 291 L C -2.605 173.790 176.870 -0.792 0.000 1.058 291 L CA -2.242 52.278 54.840 -0.533 0.000 0.809 291 L CB 0.798 42.628 42.059 -0.383 0.000 1.179 291 L HN -0.109 nan 8.230 nan 0.000 0.429 292 P HA 0.127 nan 4.420 nan 0.000 0.261 292 P C 0.652 177.733 177.300 -0.366 0.000 1.173 292 P CA 1.212 63.863 63.100 -0.749 0.000 0.760 292 P CB 0.553 32.062 31.700 -0.317 0.000 0.783 293 G N 1.696 110.368 108.800 -0.214 0.000 2.258 293 G HA2 -0.260 3.700 3.960 0.000 0.000 0.233 293 G HA3 -0.260 3.700 3.960 0.000 0.000 0.233 293 G C 0.642 175.496 174.900 -0.078 0.000 1.006 293 G CA 0.188 45.227 45.100 -0.103 0.000 0.620 293 G HN 0.737 nan 8.290 nan 0.000 0.511 294 S N 0.827 116.461 115.700 -0.110 0.000 2.579 294 S HA 0.422 4.892 4.470 0.000 0.000 0.275 294 S C 0.735 175.325 174.600 -0.016 0.000 1.345 294 S CA -0.021 58.139 58.200 -0.066 0.000 1.031 294 S CB 0.346 63.487 63.200 -0.099 0.000 0.892 294 S HN 0.365 nan 8.310 nan 0.000 0.529 295 K N 2.234 122.622 120.400 -0.020 0.000 2.419 295 K HA 0.229 4.549 4.320 0.000 0.000 0.282 295 K C 1.165 177.783 176.600 0.029 0.000 1.056 295 K CA 0.784 57.079 56.287 0.013 0.000 1.035 295 K CB 0.048 32.556 32.500 0.014 0.000 0.921 295 K HN 0.951 nan 8.250 nan 0.000 0.472 296 G N 2.011 110.854 108.800 0.071 0.000 2.143 296 G HA2 -0.323 3.637 3.960 0.000 0.000 0.249 296 G HA3 -0.323 3.637 3.960 0.000 0.000 0.249 296 G C 0.796 175.701 174.900 0.007 0.000 0.981 296 G CA 0.498 45.685 45.100 0.144 0.000 0.665 296 G HN 0.930 nan 8.290 nan 0.000 0.528 297 H N 0.595 119.605 119.070 -0.099 0.000 2.387 297 H HA -0.071 4.485 4.556 0.000 0.000 0.299 297 H C 2.211 177.535 175.328 -0.008 0.000 1.099 297 H CA 1.786 57.808 56.048 -0.042 0.000 1.315 297 H CB 0.194 29.914 29.762 -0.070 0.000 1.380 297 H HN 0.484 nan 8.280 nan 0.000 0.513 298 E N 0.447 120.437 120.200 -0.351 0.000 2.118 298 E HA -0.148 4.202 4.350 0.000 0.000 0.195 298 E C 2.189 178.561 176.600 -0.379 0.000 0.992 298 E CA 0.838 56.965 56.400 -0.455 0.000 0.804 298 E CB -0.497 28.875 29.700 -0.547 0.000 0.741 298 E HN 0.515 nan 8.360 nan 0.000 0.458 299 F N -0.883 119.079 119.950 0.019 0.000 2.163 299 F HA -0.078 4.449 4.527 0.000 0.000 0.297 299 F C 2.337 178.175 175.800 0.064 0.000 1.094 299 F CA 0.254 58.288 58.000 0.057 0.000 1.290 299 F CB -1.247 37.795 39.000 0.069 0.000 1.017 299 F HN 0.135 nan 8.300 nan 0.000 0.483 300 W N 2.075 123.321 121.300 -0.090 0.000 2.335 300 W HA -0.239 4.421 4.660 -0.000 0.000 0.311 300 W C 2.553 179.038 176.519 -0.057 0.000 1.213 300 W CA 2.442 59.602 57.345 -0.309 0.000 1.274 300 W CB -0.353 28.782 29.460 -0.542 0.000 1.148 300 W HN -0.060 nan 8.180 nan 0.000 0.498 301 K N 0.247 120.553 120.400 -0.157 0.000 2.097 301 K HA -0.236 4.084 4.320 0.000 0.000 0.206 301 K C 2.405 178.881 176.600 -0.206 0.000 1.049 301 K CA 1.663 57.767 56.287 -0.303 0.000 0.933 301 K CB -0.357 32.031 32.500 -0.188 0.000 0.717 301 K HN 0.171 nan 8.250 nan 0.000 0.442 302 R N -0.010 120.461 120.500 -0.048 0.000 2.075 302 R HA -0.074 4.266 4.340 0.000 0.000 0.226 302 R C 0.770 177.165 176.300 0.158 0.000 1.114 302 R CA 1.743 57.886 56.100 0.072 0.000 0.972 302 R CB 0.200 30.593 30.300 0.155 0.000 0.869 302 R HN 0.181 nan 8.270 nan 0.000 0.437 303 D N -1.170 119.378 120.400 0.247 0.000 2.392 303 D HA 0.069 4.709 4.640 0.000 0.000 0.206 303 D C -0.347 176.165 176.300 0.352 0.000 1.046 303 D CA 0.352 54.590 54.000 0.397 0.000 0.865 303 D CB 0.348 41.357 40.800 0.348 0.000 0.969 303 D HN -0.008 nan 8.370 nan 0.000 0.509 304 F N 0.745 120.624 119.950 -0.119 0.000 2.440 304 F HA 0.253 4.780 4.527 0.000 0.000 0.328 304 F C 1.719 177.389 175.800 -0.218 0.000 1.070 304 F CA -0.799 57.112 58.000 -0.147 0.000 1.011 304 F CB 1.509 40.247 39.000 -0.436 0.000 1.226 304 F HN -0.314 nan 8.300 nan 0.000 0.491 305 T N -1.849 112.777 114.554 0.120 0.000 3.092 305 T HA 0.620 4.970 4.350 0.000 0.000 0.258 305 T C 0.369 175.172 174.700 0.171 0.000 1.031 305 T CA 0.145 62.295 62.100 0.083 0.000 0.925 305 T CB -0.334 68.583 68.868 0.082 0.000 1.036 305 T HN 0.876 nan 8.240 nan 0.000 0.544 306 G N 0.179 109.151 108.800 0.287 0.000 2.342 306 G HA2 0.488 4.448 3.960 0.000 0.000 0.297 306 G HA3 0.488 4.448 3.960 0.000 0.000 0.297 306 G C -1.786 173.510 174.900 0.660 0.000 1.313 306 G CA -0.318 45.072 45.100 0.484 0.000 0.830 306 G HN 0.334 nan 8.290 nan 0.000 0.506 307 S N -1.368 114.519 115.700 0.310 0.000 2.599 307 S HA 0.829 5.300 4.470 0.000 0.000 0.294 307 S C 0.589 174.998 174.600 -0.317 0.000 1.094 307 S CA 0.565 58.778 58.200 0.021 0.000 0.931 307 S CB 1.531 64.499 63.200 -0.387 0.000 1.093 307 S HN 1.802 nan 8.310 nan 0.000 0.488 308 S N 2.032 117.211 115.700 -0.868 0.000 2.561 308 S HA 0.672 5.142 4.470 0.000 0.000 0.282 308 S C 0.940 175.348 174.600 -0.321 0.000 1.123 308 S CA -0.061 57.681 58.200 -0.764 0.000 1.011 308 S CB 0.322 62.774 63.200 -1.247 0.000 1.244 308 S HN 1.135 nan 8.310 nan 0.000 0.503 309 G N -0.824 107.914 108.800 -0.104 0.000 3.324 309 G HA2 0.388 4.348 3.960 0.000 0.000 0.251 309 G HA3 0.388 4.348 3.960 0.000 0.000 0.251 309 G C -0.381 174.640 174.900 0.202 0.000 1.072 309 G CA -0.153 45.017 45.100 0.117 0.000 0.787 309 G HN 0.479 nan 8.290 nan 0.000 0.537 310 L N 2.085 123.443 121.223 0.225 0.000 2.275 310 L HA 0.757 5.097 4.340 0.000 0.000 0.288 310 L C -0.531 176.522 176.870 0.304 0.000 1.046 310 L CA -0.850 54.118 54.840 0.213 0.000 0.805 310 L CB 0.497 42.490 42.059 -0.111 0.000 1.193 310 L HN 0.191 nan 8.230 nan 0.000 0.426 311 F N 2.020 121.936 119.950 -0.057 0.000 3.090 311 F HA 0.894 5.421 4.527 0.000 0.000 0.324 311 F C -0.937 174.820 175.800 -0.072 0.000 1.189 311 F CA -0.367 57.552 58.000 -0.135 0.000 0.907 311 F CB 0.883 39.746 39.000 -0.228 0.000 1.445 311 F HN 0.474 nan 8.300 nan 0.000 0.500 312 S N 0.237 115.872 115.700 -0.108 0.000 2.638 312 S HA 0.907 5.377 4.470 0.000 0.000 0.274 312 S C -1.431 173.191 174.600 0.037 0.000 1.157 312 S CA -0.554 57.493 58.200 -0.255 0.000 0.826 312 S CB 2.265 65.296 63.200 -0.283 0.000 1.139 312 S HN 1.587 nan 8.310 nan 0.000 0.474 313 F N -1.251 118.592 119.950 -0.179 0.000 2.662 313 F HA 0.856 5.383 4.527 0.000 0.000 0.312 313 F C -1.790 173.910 175.800 -0.167 0.000 1.113 313 F CA -1.323 56.621 58.000 -0.093 0.000 0.951 313 F CB 1.039 40.054 39.000 0.025 0.000 1.344 313 F HN 0.451 nan 8.300 nan 0.000 0.462 314 V N 3.460 123.365 119.914 -0.016 0.000 2.370 314 V HA 0.384 4.504 4.120 0.000 0.000 0.283 314 V C 0.151 176.300 176.094 0.091 0.000 1.023 314 V CA -0.746 61.483 62.300 -0.120 0.000 0.857 314 V CB 1.241 32.961 31.823 -0.172 0.000 0.985 314 V HN 0.742 nan 8.190 nan 0.000 0.443 315 L N 4.192 125.437 121.223 0.037 0.000 2.467 315 L HA 0.257 4.597 4.340 0.000 0.000 0.270 315 L C 1.677 178.580 176.870 0.054 0.000 1.205 315 L CA -0.014 54.886 54.840 0.101 0.000 0.828 315 L CB 0.410 42.477 42.059 0.013 0.000 1.101 315 L HN 0.648 nan 8.230 nan 0.000 0.479 316 K N 1.188 121.613 120.400 0.042 0.000 2.057 316 K HA -0.113 4.207 4.320 0.000 0.000 0.206 316 K C 0.397 177.003 176.600 0.011 0.000 1.050 316 K CA 1.225 57.523 56.287 0.018 0.000 0.935 316 K CB 0.008 32.505 32.500 -0.005 0.000 0.715 316 K HN 0.530 nan 8.250 nan 0.000 0.439 317 K N 1.363 121.765 120.400 0.003 0.000 2.087 317 K HA 0.191 4.511 4.320 0.000 0.000 0.255 317 K C -0.612 175.979 176.600 -0.014 0.000 0.988 317 K CA -0.739 55.544 56.287 -0.007 0.000 0.915 317 K CB 1.316 33.809 32.500 -0.013 0.000 1.043 317 K HN -0.285 nan 8.250 nan 0.000 0.457 318 K N 3.248 123.638 120.400 -0.016 0.000 2.267 318 K HA 0.174 4.494 4.320 0.000 0.000 0.282 318 K C -0.657 175.923 176.600 -0.033 0.000 1.078 318 K CA -0.453 55.819 56.287 -0.026 0.000 0.903 318 K CB 0.328 32.810 32.500 -0.030 0.000 1.111 318 K HN 0.553 nan 8.250 nan 0.000 0.475 319 L N 4.173 125.370 121.223 -0.042 0.000 2.426 319 L HA 0.082 4.422 4.340 0.000 0.000 0.271 319 L C 0.683 177.543 176.870 -0.018 0.000 1.169 319 L CA -0.559 54.261 54.840 -0.033 0.000 0.836 319 L CB 0.324 42.358 42.059 -0.042 0.000 1.112 319 L HN 0.782 nan 8.230 nan 0.000 0.465 320 N N 1.277 119.974 118.700 -0.005 0.000 2.405 320 N HA 0.099 4.840 4.740 0.000 0.000 0.269 320 N C 0.365 175.884 175.510 0.016 0.000 1.249 320 N CA -0.633 52.418 53.050 0.002 0.000 0.974 320 N CB 0.238 38.726 38.487 0.003 0.000 1.204 320 N HN 0.361 nan 8.380 nan 0.000 0.565 321 N N -0.449 118.264 118.700 0.021 0.000 2.244 321 N HA -0.171 4.570 4.740 0.000 0.000 0.183 321 N C 1.122 176.655 175.510 0.038 0.000 1.016 321 N CA 0.813 53.883 53.050 0.033 0.000 0.866 321 N CB -0.193 38.313 38.487 0.032 0.000 0.980 321 N HN 0.798 nan 8.380 nan 0.000 0.430 322 E N 1.383 121.602 120.200 0.031 0.000 2.047 322 E HA -0.165 4.185 4.350 0.000 0.000 0.191 322 E C 1.381 178.008 176.600 0.045 0.000 0.987 322 E CA 1.030 57.450 56.400 0.034 0.000 0.799 322 E CB 0.108 29.823 29.700 0.026 0.000 0.752 322 E HN 0.361 nan 8.360 nan 0.000 0.449 323 E N 0.783 121.009 120.200 0.042 0.000 2.051 323 E HA -0.191 4.159 4.350 0.000 0.000 0.192 323 E C 2.357 179.013 176.600 0.093 0.000 0.991 323 E CA 1.014 57.447 56.400 0.054 0.000 0.799 323 E CB -0.153 29.563 29.700 0.027 0.000 0.748 323 E HN 0.315 nan 8.360 nan 0.000 0.449 324 L N 0.561 121.833 121.223 0.081 0.000 2.021 324 L HA -0.293 4.047 4.340 0.000 0.000 0.215 324 L C 2.525 179.482 176.870 0.145 0.000 1.074 324 L CA 1.447 56.359 54.840 0.120 0.000 0.760 324 L CB -0.447 41.661 42.059 0.082 0.000 0.889 324 L HN 0.205 nan 8.230 nan 0.000 0.433 325 A N -0.435 122.444 122.820 0.097 0.000 1.898 325 A HA -0.251 4.069 4.320 0.000 0.000 0.216 325 A C 1.982 179.616 177.584 0.083 0.000 1.181 325 A CA 1.922 54.007 52.037 0.080 0.000 0.620 325 A CB -0.680 18.352 19.000 0.054 0.000 0.819 325 A HN 0.482 nan 8.150 nan 0.000 0.442 326 N N -1.428 117.323 118.700 0.086 0.000 2.166 326 N HA -0.193 4.547 4.740 0.000 0.000 0.186 326 N C 1.526 177.090 175.510 0.090 0.000 1.019 326 N CA 1.856 54.949 53.050 0.071 0.000 0.856 326 N CB -0.472 38.055 38.487 0.066 0.000 0.993 326 N HN 0.546 nan 8.380 nan 0.000 0.426 327 Y N 0.745 121.050 120.300 0.009 0.000 2.092 327 Y HA 0.013 4.563 4.550 0.000 0.000 0.282 327 Y C 2.066 178.043 175.900 0.128 0.000 1.126 327 Y CA 1.563 59.672 58.100 0.016 0.000 1.111 327 Y CB -0.557 37.939 38.460 0.060 0.000 0.987 327 Y HN 0.046 nan 8.280 nan 0.000 0.489 328 L N -0.233 121.075 121.223 0.143 0.000 2.109 328 L HA -0.153 4.187 4.340 0.000 0.000 0.207 328 L C 1.777 178.730 176.870 0.138 0.000 1.086 328 L CA 1.267 56.184 54.840 0.128 0.000 0.760 328 L CB -0.535 41.575 42.059 0.085 0.000 0.910 328 L HN 0.166 nan 8.230 nan 0.000 0.437 329 D N -0.125 120.321 120.400 0.077 0.000 2.310 329 D HA -0.111 4.529 4.640 0.000 0.000 0.212 329 D C 1.248 177.573 176.300 0.041 0.000 0.965 329 D CA 0.853 54.886 54.000 0.055 0.000 0.879 329 D CB -0.166 40.656 40.800 0.037 0.000 0.921 329 D HN 0.309 nan 8.370 nan 0.000 0.510 330 N N -0.160 118.533 118.700 -0.011 0.000 2.214 330 N HA 0.041 4.781 4.740 0.000 0.000 0.214 330 N C -0.216 175.206 175.510 -0.146 0.000 1.132 330 N CA -0.182 52.821 53.050 -0.079 0.000 0.856 330 N CB 0.394 38.813 38.487 -0.114 0.000 1.020 330 N HN 0.087 nan 8.380 nan 0.000 0.509 331 F N 0.811 120.712 119.950 -0.081 0.000 2.459 331 F HA 0.056 4.583 4.527 0.000 0.000 0.346 331 F C 1.836 177.637 175.800 0.002 0.000 1.128 331 F CA 0.271 58.243 58.000 -0.047 0.000 1.268 331 F CB 1.026 40.001 39.000 -0.042 0.000 1.161 331 F HN -0.086 nan 8.300 nan 0.000 0.583 332 S N 1.791 117.611 115.700 0.201 0.000 2.492 332 S HA 0.201 4.671 4.470 0.000 0.000 0.218 332 S C 1.438 176.107 174.600 0.114 0.000 1.016 332 S CA 0.168 58.438 58.200 0.117 0.000 0.916 332 S CB 0.204 63.445 63.200 0.068 0.000 0.791 332 S HN 0.560 nan 8.310 nan 0.000 0.513 333 L N -1.222 120.101 121.223 0.166 0.000 2.713 333 L HA 0.417 4.757 4.340 0.000 0.000 0.223 333 L C -0.563 176.276 176.870 -0.053 0.000 1.040 333 L CA 0.138 54.994 54.840 0.027 0.000 0.894 333 L CB 0.163 42.193 42.059 -0.048 0.000 1.361 333 L HN 0.156 nan 8.230 nan 0.000 0.490 334 F N 1.079 121.032 119.950 0.005 0.000 2.456 334 F HA 0.164 4.691 4.527 0.000 0.000 0.358 334 F C 0.749 176.470 175.800 -0.131 0.000 1.095 334 F CA 0.201 58.112 58.000 -0.147 0.000 1.216 334 F CB 0.961 39.683 39.000 -0.463 0.000 1.125 334 F HN -0.138 nan 8.300 nan 0.000 0.549 335 S N 3.824 119.545 115.700 0.035 0.000 2.578 335 S HA 0.543 5.013 4.470 0.000 0.000 0.301 335 S C -0.282 174.286 174.600 -0.053 0.000 1.091 335 S CA -0.907 57.290 58.200 -0.006 0.000 1.032 335 S CB 1.493 64.683 63.200 -0.017 0.000 1.064 335 S HN 0.461 nan 8.310 nan 0.000 0.508 336 M N 2.711 122.267 119.600 -0.073 0.000 2.146 336 M HA 0.569 5.049 4.480 0.000 0.000 0.352 336 M C -0.043 176.172 176.300 -0.142 0.000 1.343 336 M CA 0.049 55.274 55.300 -0.126 0.000 1.115 336 M CB 0.609 33.139 32.600 -0.116 0.000 1.657 336 M HN 0.846 nan 8.290 nan 0.000 0.471 337 A N 3.143 125.839 122.820 -0.207 0.000 2.567 337 A HA 0.653 4.973 4.320 0.000 0.000 0.291 337 A C -2.018 175.398 177.584 -0.281 0.000 1.048 337 A CA -0.805 51.105 52.037 -0.212 0.000 0.661 337 A CB 0.846 19.795 19.000 -0.084 0.000 1.288 337 A HN 0.635 nan 8.150 nan 0.000 0.424 338 Y N 0.863 121.178 120.300 0.024 0.000 2.340 338 Y HA 0.689 5.239 4.550 0.000 0.000 0.327 338 Y C 1.483 177.406 175.900 0.037 0.000 1.321 338 Y CA 0.999 59.136 58.100 0.060 0.000 1.433 338 Y CB 1.059 39.558 38.460 0.065 0.000 1.373 338 Y HN 1.559 nan 8.280 nan 0.000 0.538 339 S N -0.122 115.736 115.700 0.264 0.000 3.756 339 S HA -0.123 4.347 4.470 0.000 0.000 0.640 339 S C -1.247 173.397 174.600 0.073 0.000 2.059 339 S CA 0.568 58.761 58.200 -0.012 0.000 2.224 339 S CB -0.824 62.272 63.200 -0.173 0.000 0.327 339 S HN 1.024 nan 8.310 nan 0.000 1.789 340 W N -2.495 118.604 121.300 -0.334 0.000 2.895 340 W HA 0.457 5.117 4.660 0.000 0.000 0.415 340 W C 0.641 176.630 176.519 -0.883 0.000 0.951 340 W CA -0.156 56.810 57.345 -0.630 0.000 1.060 340 W CB -0.018 29.160 29.460 -0.470 0.000 1.492 340 W HN 2.297 nan 8.180 nan 0.000 0.569 341 G N 0.023 108.070 108.800 -1.255 0.000 2.143 341 G HA2 0.104 4.064 3.960 0.000 0.000 0.249 341 G HA3 0.104 4.064 3.960 0.000 0.000 0.249 341 G C 0.213 174.605 174.900 -0.846 0.000 0.981 341 G CA 0.645 44.809 45.100 -1.561 0.000 0.665 341 G HN 1.331 nan 8.290 nan 0.000 0.528 342 G N -0.847 107.604 108.800 -0.582 0.000 2.583 342 G HA2 0.611 4.571 3.960 0.000 0.000 0.280 342 G HA3 0.611 4.571 3.960 0.000 0.000 0.280 342 G C 0.646 175.546 174.900 0.000 0.000 1.376 342 G CA 0.032 44.949 45.100 -0.304 0.000 1.043 342 G HN 0.797 nan 8.290 nan 0.000 0.538 343 Y N -1.130 119.195 120.300 0.041 0.000 2.500 343 Y HA 0.298 4.848 4.550 0.000 0.000 0.270 343 Y C 0.984 176.950 175.900 0.110 0.000 1.134 343 Y CA 0.035 58.184 58.100 0.083 0.000 1.293 343 Y CB -0.139 38.294 38.460 -0.044 0.000 1.063 343 Y HN 0.374 nan 8.280 nan 0.000 0.534 344 E N 1.426 121.549 120.200 -0.128 0.000 2.232 344 E HA 0.402 4.752 4.350 0.000 0.000 0.264 344 E C -1.100 175.525 176.600 0.043 0.000 0.973 344 E CA -0.783 55.594 56.400 -0.038 0.000 0.849 344 E CB 1.855 31.458 29.700 -0.162 0.000 1.198 344 E HN 0.076 nan 8.360 nan 0.000 0.407 345 S N 1.004 116.658 115.700 -0.076 0.000 2.541 345 S HA 0.568 5.038 4.470 0.000 0.000 0.283 345 S C -0.032 174.558 174.600 -0.016 0.000 1.196 345 S CA -0.647 57.480 58.200 -0.121 0.000 1.062 345 S CB 0.475 63.269 63.200 -0.677 0.000 1.009 345 S HN 0.386 nan 8.310 nan 0.000 0.502 346 L N 2.657 123.997 121.223 0.195 0.000 2.350 346 L HA 0.705 5.045 4.340 0.000 0.000 0.260 346 L C -0.799 176.163 176.870 0.153 0.000 1.015 346 L CA -0.745 54.185 54.840 0.150 0.000 0.821 346 L CB 1.822 43.930 42.059 0.082 0.000 1.370 346 L HN 0.550 nan 8.230 nan 0.000 0.416 347 I N 1.733 122.271 120.570 -0.052 0.000 2.686 347 I HA 0.589 4.760 4.170 0.000 0.000 0.295 347 I C -1.671 174.312 176.117 -0.224 0.000 1.114 347 I CA -0.424 60.731 61.300 -0.242 0.000 1.038 347 I CB 2.222 39.870 38.000 -0.587 0.000 1.238 347 I HN 0.469 nan 8.210 nan 0.000 0.420 348 L N 6.207 127.301 121.223 -0.216 0.000 2.434 348 L HA 0.781 5.121 4.340 0.000 0.000 0.260 348 L C -0.844 175.937 176.870 -0.148 0.000 0.983 348 L CA -0.676 54.059 54.840 -0.175 0.000 0.820 348 L CB 2.118 44.084 42.059 -0.154 0.000 1.361 348 L HN 0.668 nan 8.230 nan 0.000 0.410 349 A N 1.854 124.626 122.820 -0.080 0.000 2.355 349 A HA 0.805 5.125 4.320 0.000 0.000 0.324 349 A C -1.116 176.487 177.584 0.032 0.000 1.117 349 A CA -0.643 51.364 52.037 -0.051 0.000 0.785 349 A CB 1.202 20.202 19.000 0.000 0.000 1.254 349 A HN 0.710 nan 8.150 nan 0.000 0.453 350 N N 1.596 120.314 118.700 0.030 0.000 2.352 350 N HA 0.239 4.979 4.740 0.000 0.000 0.291 350 N C -1.160 174.373 175.510 0.039 0.000 1.040 350 N CA -0.501 52.647 53.050 0.162 0.000 0.864 350 N CB 1.952 40.520 38.487 0.135 0.000 1.440 350 N HN 0.644 nan 8.380 nan 0.000 0.483 351 Q N 1.390 121.071 119.800 -0.197 0.000 2.340 351 Q HA 0.235 4.575 4.340 0.000 0.000 0.249 351 Q C -1.404 174.465 176.000 -0.219 0.000 0.957 351 Q CA -1.299 54.289 55.803 -0.358 0.000 0.882 351 Q CB 0.864 29.183 28.738 -0.698 0.000 1.235 351 Q HN 0.322 nan 8.270 nan 0.000 0.439 352 P HA -0.201 nan 4.420 nan 0.000 0.216 352 P C 0.517 177.686 177.300 -0.219 0.000 1.150 352 P CA 1.475 64.440 63.100 -0.224 0.000 0.843 352 P CB 0.369 31.840 31.700 -0.381 0.000 0.787 353 E N -1.022 119.055 120.200 -0.204 0.000 2.058 353 E HA -0.228 4.122 4.350 0.000 0.000 0.194 353 E C 2.016 178.610 176.600 -0.011 0.000 0.997 353 E CA 1.358 57.686 56.400 -0.121 0.000 0.801 353 E CB -1.236 28.406 29.700 -0.097 0.000 0.746 353 E HN 0.539 nan 8.360 nan 0.000 0.450 354 H N 0.010 119.061 119.070 -0.033 0.000 2.290 354 H HA -0.114 4.442 4.556 0.000 0.000 0.298 354 H C 1.911 177.223 175.328 -0.027 0.000 1.087 354 H CA 0.934 56.969 56.048 -0.022 0.000 1.291 354 H CB -0.027 29.737 29.762 0.004 0.000 1.369 354 H HN 0.079 nan 8.280 nan 0.000 0.492 355 I N 1.064 121.706 120.570 0.120 0.000 2.252 355 I HA -0.186 3.984 4.170 0.000 0.000 0.245 355 I C 2.801 178.910 176.117 -0.015 0.000 1.102 355 I CA 1.027 62.374 61.300 0.077 0.000 1.385 355 I CB -1.457 36.663 38.000 0.199 0.000 1.064 355 I HN 0.265 nan 8.210 nan 0.000 0.414 356 A N 0.924 123.701 122.820 -0.071 0.000 2.032 356 A HA -0.117 4.203 4.320 0.000 0.000 0.221 356 A C 2.408 179.940 177.584 -0.087 0.000 1.165 356 A CA 1.927 53.904 52.037 -0.101 0.000 0.645 356 A CB -0.593 18.330 19.000 -0.127 0.000 0.807 356 A HN 0.446 nan 8.150 nan 0.000 0.453 357 A N -0.330 122.451 122.820 -0.065 0.000 2.178 357 A HA 0.314 4.634 4.320 0.000 0.000 0.211 357 A C 1.496 179.005 177.584 -0.125 0.000 1.157 357 A CA 0.893 52.882 52.037 -0.081 0.000 0.780 357 A CB -0.470 18.501 19.000 -0.048 0.000 0.828 357 A HN 1.005 nan 8.150 nan 0.000 0.476 358 I N -4.846 115.650 120.570 -0.123 0.000 3.762 358 I HA 0.448 4.618 4.170 0.000 0.000 0.333 358 I C -0.259 175.735 176.117 -0.204 0.000 1.566 358 I CA -0.456 60.737 61.300 -0.179 0.000 1.129 358 I CB 0.540 38.461 38.000 -0.132 0.000 1.218 358 I HN -0.172 nan 8.210 nan 0.000 0.456 359 R N 2.739 123.121 120.500 -0.196 0.000 2.868 359 R HA 0.432 4.772 4.340 0.000 0.000 0.289 359 R C -2.722 173.433 176.300 -0.242 0.000 1.443 359 R CA -1.868 54.118 56.100 -0.189 0.000 1.651 359 R CB 0.208 30.449 30.300 -0.098 0.000 1.242 359 R HN 0.149 nan 8.270 nan 0.000 0.621 360 P HA 0.002 nan 4.420 nan 0.000 0.265 360 P C -0.123 177.058 177.300 -0.198 0.000 1.193 360 P CA 0.328 63.145 63.100 -0.472 0.000 0.765 360 P CB 0.614 31.589 31.700 -1.207 0.000 0.823 361 Q N -0.985 118.779 119.800 -0.059 0.000 2.452 361 Q HA -0.183 4.157 4.340 0.000 0.000 0.248 361 Q C 0.658 176.681 176.000 0.039 0.000 0.874 361 Q CA 1.217 57.049 55.803 0.049 0.000 1.208 361 Q CB -2.089 26.744 28.738 0.157 0.000 1.569 361 Q HN 0.783 nan 8.270 nan 0.000 0.579 362 G N 0.455 109.247 108.800 -0.013 0.000 2.644 362 G HA2 0.628 4.588 3.960 0.000 0.000 0.307 362 G HA3 0.628 4.588 3.960 0.000 0.000 0.307 362 G C -0.935 173.953 174.900 -0.020 0.000 1.250 362 G CA -0.476 44.622 45.100 -0.002 0.000 0.996 362 G HN 0.124 nan 8.290 nan 0.000 0.489 363 E N 0.390 120.582 120.200 -0.012 0.000 2.246 363 E HA 0.385 4.735 4.350 0.000 0.000 0.266 363 E C -1.172 175.402 176.600 -0.044 0.000 0.880 363 E CA -0.907 55.473 56.400 -0.033 0.000 0.762 363 E CB 2.134 31.823 29.700 -0.017 0.000 1.180 363 E HN 0.196 nan 8.360 nan 0.000 0.416 364 I N 2.664 123.173 120.570 -0.101 0.000 2.892 364 I HA -0.057 4.113 4.170 0.000 0.000 0.287 364 I C 0.869 176.903 176.117 -0.138 0.000 1.205 364 I CA 0.677 61.880 61.300 -0.161 0.000 1.409 364 I CB 0.481 38.251 38.000 -0.382 0.000 1.367 364 I HN 0.610 nan 8.210 nan 0.000 0.597 365 D N 4.055 124.426 120.400 -0.048 0.000 2.673 365 D HA 0.119 4.759 4.640 0.000 0.000 0.278 365 D C -0.588 175.769 176.300 0.094 0.000 1.393 365 D CA -0.257 53.750 54.000 0.012 0.000 0.805 365 D CB -0.449 40.389 40.800 0.063 0.000 1.110 365 D HN 0.173 nan 8.370 nan 0.000 0.476 366 F N -1.220 118.711 119.950 -0.030 0.000 2.603 366 F HA 0.699 5.226 4.527 0.000 0.000 0.317 366 F C 0.649 176.424 175.800 -0.042 0.000 1.066 366 F CA -0.908 57.072 58.000 -0.034 0.000 0.941 366 F CB 1.475 40.453 39.000 -0.037 0.000 1.291 366 F HN -0.205 nan 8.300 nan 0.000 0.472 367 S N -1.025 114.722 115.700 0.079 0.000 2.687 367 S HA 0.464 4.934 4.470 0.000 0.000 0.247 367 S C 0.613 175.251 174.600 0.064 0.000 1.050 367 S CA 0.037 58.222 58.200 -0.024 0.000 1.063 367 S CB 0.061 63.234 63.200 -0.045 0.000 1.039 367 S HN 1.082 nan 8.310 nan 0.000 0.580 368 G N 1.237 110.142 108.800 0.175 0.000 2.547 368 G HA2 0.488 4.448 3.960 0.000 0.000 0.291 368 G HA3 0.488 4.448 3.960 0.000 0.000 0.291 368 G C -0.517 174.459 174.900 0.128 0.000 1.211 368 G CA -0.463 44.701 45.100 0.107 0.000 0.950 368 G HN 0.184 nan 8.290 nan 0.000 0.504 369 T N 0.303 114.864 114.554 0.010 0.000 2.901 369 T HA 0.205 4.555 4.350 0.000 0.000 0.301 369 T C 0.229 174.851 174.700 -0.130 0.000 1.012 369 T CA 0.153 62.229 62.100 -0.039 0.000 1.135 369 T CB 0.807 69.622 68.868 -0.088 0.000 0.936 369 T HN 0.375 nan 8.240 nan 0.000 0.539 370 L N 5.097 126.231 121.223 -0.148 0.000 2.289 370 L HA 0.523 4.863 4.340 0.000 0.000 0.285 370 L C -0.932 175.698 176.870 -0.399 0.000 1.049 370 L CA -0.741 53.881 54.840 -0.363 0.000 0.804 370 L CB 0.416 42.216 42.059 -0.432 0.000 1.195 370 L HN 0.456 nan 8.230 nan 0.000 0.428 371 I N 5.761 125.921 120.570 -0.683 0.000 2.362 371 I HA 0.401 4.571 4.170 0.000 0.000 0.289 371 I C -0.045 175.687 176.117 -0.642 0.000 0.994 371 I CA -0.297 60.571 61.300 -0.719 0.000 1.158 371 I CB 1.394 38.714 38.000 -1.134 0.000 1.315 371 I HN 0.706 nan 8.210 nan 0.000 0.451 372 R N 6.807 127.064 120.500 -0.405 0.000 2.312 372 R HA 0.682 5.022 4.340 0.000 0.000 0.311 372 R C -1.348 174.753 176.300 -0.332 0.000 1.004 372 R CA -0.554 55.334 56.100 -0.354 0.000 0.902 372 R CB 1.096 31.252 30.300 -0.240 0.000 1.073 372 R HN 0.552 nan 8.270 nan 0.000 0.457 373 L N 3.888 124.868 121.223 -0.405 0.000 2.329 373 L HA 0.372 4.713 4.340 0.000 0.000 0.279 373 L C -0.143 176.674 176.870 -0.088 0.000 1.014 373 L CA -0.862 53.818 54.840 -0.266 0.000 0.814 373 L CB 1.775 43.596 42.059 -0.398 0.000 1.257 373 L HN 0.562 nan 8.230 nan 0.000 0.424 374 H N 4.962 124.045 119.070 0.022 0.000 2.541 374 H HA 0.326 4.882 4.556 0.000 0.000 0.316 374 H C -0.921 174.528 175.328 0.201 0.000 1.043 374 H CA -0.827 55.282 56.048 0.100 0.000 1.232 374 H CB 1.400 31.217 29.762 0.092 0.000 1.406 374 H HN 0.326 nan 8.280 nan 0.000 0.469 375 I N 5.680 126.070 120.570 -0.299 0.000 2.322 375 I HA 0.113 4.283 4.170 0.000 0.000 0.292 375 I C 1.355 177.338 176.117 -0.222 0.000 1.060 375 I CA 0.079 61.323 61.300 -0.092 0.000 1.309 375 I CB 0.443 38.559 38.000 0.193 0.000 1.415 375 I HN 0.680 nan 8.210 nan 0.000 0.492 376 G N 6.210 114.965 108.800 -0.076 0.000 2.666 376 G HA2 0.459 4.419 3.960 0.000 0.000 0.207 376 G HA3 0.459 4.419 3.960 0.000 0.000 0.207 376 G C 0.677 175.629 174.900 0.086 0.000 1.481 376 G CA -0.482 44.717 45.100 0.166 0.000 1.071 376 G HN 0.560 nan 8.290 nan 0.000 0.572 377 L N 0.049 121.310 121.223 0.064 0.000 2.607 377 L HA 0.236 4.576 4.340 0.000 0.000 0.228 377 L C 0.494 177.352 176.870 -0.021 0.000 1.123 377 L CA -0.043 54.781 54.840 -0.027 0.000 0.890 377 L CB -0.226 41.822 42.059 -0.019 0.000 1.103 377 L HN 0.363 nan 8.230 nan 0.000 0.468 378 E N 0.631 120.817 120.200 -0.023 0.000 2.425 378 E HA -0.065 4.285 4.350 0.000 0.000 0.258 378 E C 0.208 176.780 176.600 -0.046 0.000 1.151 378 E CA -0.004 56.370 56.400 -0.043 0.000 0.958 378 E CB 0.359 30.007 29.700 -0.086 0.000 0.968 378 E HN 0.020 nan 8.360 nan 0.000 0.451 379 D N 1.094 121.469 120.400 -0.042 0.000 2.487 379 D HA -0.095 4.545 4.640 0.000 0.000 0.243 379 D C 0.868 177.144 176.300 -0.040 0.000 1.154 379 D CA 0.007 53.985 54.000 -0.037 0.000 0.876 379 D CB 1.186 41.965 40.800 -0.034 0.000 1.161 379 D HN 0.260 nan 8.370 nan 0.000 0.478 380 V N 4.561 124.456 119.914 -0.032 0.000 2.490 380 V HA -0.222 3.898 4.120 0.000 0.000 0.250 380 V C 1.459 177.523 176.094 -0.049 0.000 1.061 380 V CA 1.873 64.159 62.300 -0.023 0.000 1.064 380 V CB -0.148 31.671 31.823 -0.006 0.000 0.670 380 V HN 0.579 nan 8.190 nan 0.000 0.461 381 D N -0.356 120.007 120.400 -0.062 0.000 2.183 381 D HA -0.128 4.512 4.640 0.000 0.000 0.203 381 D C 1.806 178.059 176.300 -0.079 0.000 0.969 381 D CA 1.312 55.256 54.000 -0.093 0.000 0.842 381 D CB -0.250 40.504 40.800 -0.077 0.000 0.957 381 D HN 0.487 nan 8.370 nan 0.000 0.484 382 D N 0.664 121.035 120.400 -0.049 0.000 2.117 382 D HA -0.081 4.559 4.640 0.000 0.000 0.197 382 D C 2.392 178.690 176.300 -0.003 0.000 0.987 382 D CA 0.415 54.397 54.000 -0.030 0.000 0.829 382 D CB -0.205 40.576 40.800 -0.030 0.000 0.961 382 D HN 0.241 nan 8.370 nan 0.000 0.460 383 L N 0.278 121.498 121.223 -0.006 0.000 2.027 383 L HA -0.089 4.251 4.340 0.000 0.000 0.206 383 L C 2.560 179.533 176.870 0.172 0.000 1.074 383 L CA 0.635 55.531 54.840 0.093 0.000 0.745 383 L CB -0.280 41.794 42.059 0.025 0.000 0.898 383 L HN 0.001 nan 8.230 nan 0.000 0.433 384 I N 0.106 120.646 120.570 -0.050 0.000 2.163 384 I HA -0.312 3.858 4.170 0.000 0.000 0.243 384 I C 2.831 178.777 176.117 -0.285 0.000 1.085 384 I CA 1.216 62.296 61.300 -0.367 0.000 1.347 384 I CB -0.461 37.117 38.000 -0.702 0.000 1.044 384 I HN 0.218 nan 8.210 nan 0.000 0.408 385 A N 0.212 122.946 122.820 -0.143 0.000 1.948 385 A HA -0.322 3.998 4.320 0.000 0.000 0.220 385 A C 1.992 179.603 177.584 0.044 0.000 1.177 385 A CA 2.458 54.470 52.037 -0.043 0.000 0.636 385 A CB -0.677 18.308 19.000 -0.026 0.000 0.815 385 A HN 0.430 nan 8.150 nan 0.000 0.449 386 D N -0.454 120.020 120.400 0.123 0.000 2.123 386 D HA -0.052 4.588 4.640 0.000 0.000 0.200 386 D C 1.874 178.296 176.300 0.202 0.000 0.976 386 D CA 0.950 55.076 54.000 0.210 0.000 0.831 386 D CB -0.182 40.874 40.800 0.427 0.000 0.974 386 D HN 0.420 nan 8.370 nan 0.000 0.469 387 L N 0.071 121.455 121.223 0.268 0.000 2.056 387 L HA -0.124 4.216 4.340 0.000 0.000 0.207 387 L C 2.122 179.076 176.870 0.140 0.000 1.078 387 L CA 1.402 56.351 54.840 0.182 0.000 0.749 387 L CB -0.380 41.814 42.059 0.226 0.000 0.901 387 L HN 0.060 nan 8.230 nan 0.000 0.433 388 D N -0.043 120.558 120.400 0.335 0.000 2.104 388 D HA -0.231 4.409 4.640 0.000 0.000 0.194 388 D C 2.154 178.618 176.300 0.273 0.000 0.994 388 D CA 1.450 55.743 54.000 0.489 0.000 0.830 388 D CB 0.119 41.134 40.800 0.358 0.000 0.959 388 D HN 0.283 nan 8.370 nan 0.000 0.452 389 A N -0.113 122.765 122.820 0.097 0.000 1.930 389 A HA 0.047 4.367 4.320 0.000 0.000 0.217 389 A C 2.360 179.892 177.584 -0.086 0.000 1.175 389 A CA 1.790 53.829 52.037 0.003 0.000 0.627 389 A CB -1.246 17.717 19.000 -0.061 0.000 0.815 389 A HN 0.381 nan 8.150 nan 0.000 0.443 390 G N -1.174 107.473 108.800 -0.256 0.000 2.422 390 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 390 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 390 G C 1.296 176.283 174.900 0.145 0.000 1.146 390 G CA 1.060 45.964 45.100 -0.327 0.000 0.769 390 G HN 0.390 nan 8.290 nan 0.000 0.547 391 F N 1.840 121.916 119.950 0.210 0.000 2.134 391 F HA 0.054 4.581 4.527 0.000 0.000 0.299 391 F C 3.020 178.888 175.800 0.114 0.000 1.097 391 F CA 0.536 58.620 58.000 0.140 0.000 1.264 391 F CB -0.741 38.295 39.000 0.060 0.000 1.001 391 F HN 0.242 nan 8.300 nan 0.000 0.479 392 A N 0.078 123.069 122.820 0.285 0.000 1.978 392 A HA -0.210 4.111 4.320 0.000 0.000 0.220 392 A C 2.287 179.944 177.584 0.122 0.000 1.170 392 A CA 1.501 53.642 52.037 0.173 0.000 0.636 392 A CB -0.668 18.407 19.000 0.124 0.000 0.810 392 A HN 0.348 nan 8.150 nan 0.000 0.448 393 R N -0.592 119.975 120.500 0.111 0.000 2.280 393 R HA 0.030 4.371 4.340 0.000 0.000 0.207 393 R C 1.196 177.557 176.300 0.102 0.000 1.043 393 R CA 1.394 57.544 56.100 0.084 0.000 1.006 393 R CB -0.305 30.026 30.300 0.052 0.000 0.885 393 R HN 0.841 nan 8.270 nan 0.000 0.467 394 I N -3.653 116.991 120.570 0.124 0.000 4.225 394 I HA 0.201 4.371 4.170 0.000 0.000 0.327 394 I C 0.260 176.419 176.117 0.071 0.000 1.422 394 I CA -0.486 60.862 61.300 0.079 0.000 1.150 394 I CB 0.534 38.544 38.000 0.017 0.000 1.192 394 I HN -0.328 nan 8.210 nan 0.000 0.440 395 V N 0.000 119.967 119.914 0.088 0.000 2.409 395 V HA 0.000 4.120 4.120 0.000 0.000 0.244 395 V CA 0.000 62.339 62.300 0.065 0.000 1.235 395 V CB 0.000 31.863 31.823 0.067 0.000 1.184 395 V HN 0.000 nan 8.190 nan 0.000 0.556