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 2gqn_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 0.000 176.607 176.600 0.011 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 2.385 123.617 121.223 0.015 0.000 2.043 6 L HA -0.181 4.160 4.340 0.000 0.000 0.212 6 L C 1.437 178.319 176.870 0.021 0.000 1.075 6 L CA 2.197 57.048 54.840 0.019 0.000 0.752 6 L CB -0.150 41.925 42.059 0.027 0.000 0.891 6 L HN 0.149 nan 8.230 nan 0.000 0.432 7 D N -1.372 119.041 120.400 0.021 0.000 2.178 7 D HA -0.135 4.505 4.640 0.000 0.000 0.202 7 D C 2.026 178.336 176.300 0.017 0.000 0.974 7 D CA 1.723 55.736 54.000 0.021 0.000 0.841 7 D CB -0.045 40.767 40.800 0.019 0.000 0.953 7 D HN 0.415 nan 8.370 nan 0.000 0.478 8 T N 0.743 115.305 114.554 0.014 0.000 2.812 8 T HA -0.091 4.259 4.350 0.000 0.000 0.264 8 T C 1.969 176.676 174.700 0.012 0.000 1.042 8 T CA 0.693 62.800 62.100 0.012 0.000 1.140 8 T CB -0.019 68.855 68.868 0.010 0.000 0.870 8 T HN 0.161 nan 8.240 nan 0.000 0.445 9 Q N 0.429 120.236 119.800 0.012 0.000 2.061 9 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 9 Q C 2.423 178.431 176.000 0.014 0.000 0.984 9 Q CA 1.269 57.079 55.803 0.011 0.000 0.846 9 Q CB -0.415 28.329 28.738 0.009 0.000 0.902 9 Q HN 0.481 nan 8.270 nan 0.000 0.421 10 L N -0.234 120.999 121.223 0.016 0.000 2.046 10 L HA -0.201 4.139 4.340 0.000 0.000 0.208 10 L C 2.408 179.286 176.870 0.013 0.000 1.077 10 L CA 0.790 55.640 54.840 0.018 0.000 0.747 10 L CB -0.475 41.599 42.059 0.025 0.000 0.896 10 L HN 0.083 nan 8.230 nan 0.000 0.432 11 V N 0.033 119.955 119.914 0.014 0.000 2.407 11 V HA -0.256 3.865 4.120 0.000 0.000 0.248 11 V C 1.891 177.991 176.094 0.010 0.000 1.055 11 V CA 1.783 64.090 62.300 0.010 0.000 1.049 11 V CB -0.497 31.333 31.823 0.012 0.000 0.662 11 V HN 0.528 nan 8.190 nan 0.000 0.455 12 N N -0.400 118.309 118.700 0.014 0.000 2.322 12 N HA 0.183 4.923 4.740 0.000 0.000 0.181 12 N C 0.875 176.401 175.510 0.027 0.000 1.088 12 N CA 0.607 53.668 53.050 0.020 0.000 0.885 12 N CB 0.222 38.720 38.487 0.019 0.000 1.013 12 N HN 0.406 nan 8.380 nan 0.000 0.472 13 A N 0.720 123.553 122.820 0.021 0.000 2.561 13 A HA 0.349 4.669 4.320 0.000 0.000 0.251 13 A C 1.445 179.050 177.584 0.035 0.000 1.062 13 A CA 0.957 53.008 52.037 0.024 0.000 0.761 13 A CB -0.650 18.358 19.000 0.013 0.000 0.986 13 A HN 0.456 nan 8.150 nan 0.000 0.510 14 G N 2.535 111.375 108.800 0.067 0.000 2.189 14 G HA2 -0.299 3.661 3.960 0.000 0.000 0.267 14 G HA3 -0.299 3.661 3.960 0.000 0.000 0.267 14 G C 0.643 175.658 174.900 0.192 0.000 0.975 14 G CA 0.673 45.843 45.100 0.117 0.000 0.644 14 G HN 0.877 nan 8.290 nan 0.000 0.537 15 R N 1.124 121.702 120.500 0.130 0.000 4.394 15 R HA 0.301 4.642 4.340 0.000 0.000 0.257 15 R C 0.311 176.683 176.300 0.120 0.000 1.727 15 R CA 0.197 56.373 56.100 0.126 0.000 1.497 15 R CB 0.106 30.445 30.300 0.065 0.000 1.406 15 R HN 0.345 nan 8.270 nan 0.000 0.745 16 S N 1.075 116.874 115.700 0.164 0.000 2.576 16 S HA 0.012 4.482 4.470 0.000 0.000 0.276 16 S C 1.278 175.872 174.600 -0.011 0.000 1.339 16 S CA -0.490 57.725 58.200 0.025 0.000 1.039 16 S CB 1.533 64.674 63.200 -0.099 0.000 0.902 16 S HN 0.275 nan 8.310 nan 0.000 0.516 17 K N 3.023 123.400 120.400 -0.039 0.000 2.160 17 K HA -0.193 4.127 4.320 0.000 0.000 0.206 17 K C 1.748 178.309 176.600 -0.065 0.000 1.047 17 K CA 1.741 58.011 56.287 -0.029 0.000 0.930 17 K CB -0.224 32.259 32.500 -0.029 0.000 0.720 17 K HN 0.702 nan 8.250 nan 0.000 0.450 18 K N -1.485 118.798 120.400 -0.196 0.000 2.439 18 K HA -0.132 4.188 4.320 0.000 0.000 0.197 18 K C 0.929 177.441 176.600 -0.146 0.000 1.041 18 K CA 1.121 57.268 56.287 -0.233 0.000 0.970 18 K CB -0.158 32.113 32.500 -0.382 0.000 0.773 18 K HN 0.115 nan 8.250 nan 0.000 0.479 19 Y N 1.625 121.967 120.300 0.070 0.000 2.500 19 Y HA 0.036 4.586 4.550 0.000 0.000 0.284 19 Y C 2.729 178.662 175.900 0.056 0.000 1.118 19 Y CA 0.819 58.962 58.100 0.071 0.000 1.241 19 Y CB -0.276 38.231 38.460 0.079 0.000 1.171 19 Y HN 0.288 nan 8.280 nan 0.000 0.540 20 T N -2.394 112.276 114.554 0.194 0.000 3.009 20 T HA 0.018 4.368 4.350 0.000 0.000 0.258 20 T C 1.107 175.859 174.700 0.086 0.000 1.063 20 T CA 0.554 62.731 62.100 0.128 0.000 1.139 20 T CB -0.593 68.334 68.868 0.098 0.000 0.890 20 T HN 0.257 nan 8.240 nan 0.000 0.471 21 L N 0.942 122.203 121.223 0.064 0.000 3.843 21 L HA -0.217 4.123 4.340 0.000 0.000 0.411 21 L C 1.393 178.283 176.870 0.033 0.000 1.205 21 L CA 0.386 55.252 54.840 0.042 0.000 0.945 21 L CB -2.290 39.798 42.059 0.047 0.000 1.929 21 L HN 0.744 nan 8.230 nan 0.000 0.934 22 G N -2.463 106.356 108.800 0.032 0.000 2.278 22 G HA2 -0.013 3.947 3.960 0.000 0.000 0.210 22 G HA3 -0.013 3.947 3.960 0.000 0.000 0.210 22 G C 0.345 175.263 174.900 0.030 0.000 1.000 22 G CA -0.046 45.069 45.100 0.025 0.000 0.635 22 G HN 1.169 nan 8.290 nan 0.000 0.495 23 A N -0.274 122.571 122.820 0.042 0.000 2.240 23 A HA 0.839 5.160 4.320 0.000 0.000 0.292 23 A C 1.640 179.254 177.584 0.051 0.000 1.121 23 A CA 0.657 52.722 52.037 0.047 0.000 0.851 23 A CB 0.818 19.855 19.000 0.061 0.000 1.167 23 A HN 0.857 nan 8.150 nan 0.000 0.503 24 V N 0.610 120.555 119.914 0.052 0.000 2.379 24 V HA -0.048 4.072 4.120 0.000 0.000 0.243 24 V C 0.932 177.058 176.094 0.054 0.000 1.035 24 V CA 1.164 63.491 62.300 0.045 0.000 1.035 24 V CB -0.695 31.149 31.823 0.036 0.000 0.673 24 V HN 0.723 nan 8.190 nan 0.000 0.457 25 N N 0.832 119.581 118.700 0.082 0.000 2.495 25 N HA 0.222 4.962 4.740 0.000 0.000 0.280 25 N C 0.085 175.687 175.510 0.152 0.000 1.168 25 N CA 0.205 53.308 53.050 0.087 0.000 0.978 25 N CB 1.175 39.733 38.487 0.118 0.000 1.191 25 N HN 0.409 nan 8.380 nan 0.000 0.497 26 S N -0.471 115.309 115.700 0.134 0.000 2.558 26 S HA 0.058 4.528 4.470 0.000 0.000 0.287 26 S C 0.868 175.614 174.600 0.242 0.000 1.321 26 S CA -0.953 57.355 58.200 0.181 0.000 1.048 26 S CB 0.012 63.276 63.200 0.108 0.000 0.844 26 S HN 0.382 nan 8.310 nan 0.000 0.512 27 V N 1.170 121.172 119.914 0.147 0.000 3.139 27 V HA 0.359 4.479 4.120 0.000 0.000 0.307 27 V C 0.300 176.408 176.094 0.024 0.000 1.095 27 V CA -0.593 61.746 62.300 0.065 0.000 1.160 27 V CB -0.385 31.461 31.823 0.038 0.000 1.003 27 V HN 0.816 nan 8.190 nan 0.000 0.489 28 I N 2.782 123.293 120.570 -0.098 0.000 2.330 28 I HA 0.375 4.546 4.170 0.000 0.000 0.286 28 I C 0.057 176.104 176.117 -0.116 0.000 1.025 28 I CA -0.019 61.190 61.300 -0.152 0.000 1.197 28 I CB 1.175 38.993 38.000 -0.303 0.000 1.358 28 I HN 0.824 nan 8.210 nan 0.000 0.467 29 Q N 7.514 127.254 119.800 -0.101 0.000 2.431 29 Q HA 0.361 4.702 4.340 0.000 0.000 0.249 29 Q C -0.727 175.223 176.000 -0.084 0.000 1.025 29 Q CA -0.706 55.047 55.803 -0.082 0.000 0.835 29 Q CB 0.744 29.440 28.738 -0.070 0.000 1.207 29 Q HN 0.550 nan 8.270 nan 0.000 0.490 30 R N 2.172 122.626 120.500 -0.077 0.000 2.267 30 R HA 0.657 4.997 4.340 0.000 0.000 0.319 30 R C -0.928 175.334 176.300 -0.063 0.000 1.067 30 R CA -0.055 56.007 56.100 -0.064 0.000 0.936 30 R CB 1.291 31.553 30.300 -0.064 0.000 1.006 30 R HN 0.589 nan 8.270 nan 0.000 0.452 31 A N 1.436 124.216 122.820 -0.068 0.000 2.594 31 A HA 0.367 4.687 4.320 0.000 0.000 0.296 31 A C 0.157 177.653 177.584 -0.146 0.000 1.061 31 A CA -0.726 51.255 52.037 -0.093 0.000 0.689 31 A CB 1.387 20.328 19.000 -0.098 0.000 1.280 31 A HN 0.691 nan 8.150 nan 0.000 0.406 32 S N 0.642 116.255 115.700 -0.145 0.000 2.440 32 S HA 0.198 4.669 4.470 0.000 0.000 0.194 32 S C 0.869 175.377 174.600 -0.154 0.000 0.952 32 S CA 0.856 58.908 58.200 -0.247 0.000 0.898 32 S CB -0.738 62.410 63.200 -0.086 0.000 0.875 32 S HN 0.996 nan 8.310 nan 0.000 0.581 33 S N 2.200 117.919 115.700 0.031 0.000 2.546 33 S HA 0.361 4.831 4.470 0.000 0.000 0.290 33 S C -0.474 174.069 174.600 -0.095 0.000 1.290 33 S CA -0.079 58.140 58.200 0.032 0.000 1.069 33 S CB -0.240 62.951 63.200 -0.014 0.000 0.846 33 S HN 0.373 nan 8.310 nan 0.000 0.495 34 L N 3.554 124.665 121.223 -0.186 0.000 2.356 34 L HA 0.471 4.811 4.340 0.000 0.000 0.277 34 L C -0.466 176.009 176.870 -0.659 0.000 0.996 34 L CA -0.870 53.790 54.840 -0.301 0.000 0.822 34 L CB 1.635 43.584 42.059 -0.183 0.000 1.256 34 L HN 0.329 nan 8.230 nan 0.000 0.413 35 V N 3.148 122.778 119.914 -0.475 0.000 2.546 35 V HA 0.280 4.400 4.120 0.000 0.000 0.284 35 V C -0.324 175.477 176.094 -0.489 0.000 1.050 35 V CA -0.179 61.835 62.300 -0.477 0.000 0.981 35 V CB 1.005 32.713 31.823 -0.193 0.000 0.990 35 V HN 0.321 nan 8.190 nan 0.000 0.474 36 F N 2.635 122.597 119.950 0.021 0.000 2.404 36 F HA 0.411 4.938 4.527 -0.001 0.000 0.354 36 F C 1.186 177.003 175.800 0.028 0.000 1.122 36 F CA -1.102 56.919 58.000 0.036 0.000 1.080 36 F CB 0.766 39.790 39.000 0.039 0.000 1.131 36 F HN 0.447 nan 8.300 nan 0.000 0.471 37 D N 0.643 121.152 120.400 0.182 0.000 2.310 37 D HA -0.047 4.593 4.640 0.000 0.000 0.212 37 D C 0.702 177.066 176.300 0.107 0.000 0.965 37 D CA 0.993 55.057 54.000 0.108 0.000 0.879 37 D CB 0.233 41.077 40.800 0.074 0.000 0.921 37 D HN 0.490 nan 8.370 nan 0.000 0.510 38 S N -2.178 113.604 115.700 0.136 0.000 2.615 38 S HA 0.297 4.767 4.470 0.000 0.000 0.269 38 S C 0.716 175.367 174.600 0.084 0.000 1.161 38 S CA -0.775 57.480 58.200 0.092 0.000 0.817 38 S CB 1.490 64.726 63.200 0.060 0.000 1.131 38 S HN -0.209 nan 8.310 nan 0.000 0.467 39 V N 1.452 121.393 119.914 0.046 0.000 2.358 39 V HA -0.108 4.012 4.120 0.000 0.000 0.246 39 V C 2.780 178.874 176.094 0.000 0.000 1.047 39 V CA 2.323 64.630 62.300 0.013 0.000 1.035 39 V CB -0.993 30.836 31.823 0.009 0.000 0.658 39 V HN 1.009 nan 8.190 nan 0.000 0.452 40 E N 0.549 120.762 120.200 0.021 0.000 2.038 40 E HA -0.275 4.075 4.350 0.000 0.000 0.195 40 E C 2.277 178.909 176.600 0.053 0.000 1.000 40 E CA 1.670 58.089 56.400 0.031 0.000 0.803 40 E CB -0.208 29.511 29.700 0.031 0.000 0.750 40 E HN 0.528 nan 8.360 nan 0.000 0.448 41 A N 1.756 124.615 122.820 0.066 0.000 1.892 41 A HA -0.266 4.054 4.320 0.000 0.000 0.218 41 A C 2.178 179.818 177.584 0.093 0.000 1.188 41 A CA 2.128 54.231 52.037 0.110 0.000 0.631 41 A CB -0.638 18.455 19.000 0.156 0.000 0.822 41 A HN 0.285 nan 8.150 nan 0.000 0.447 42 K N -0.639 119.722 120.400 -0.064 0.000 2.097 42 K HA -0.201 4.119 4.320 0.000 0.000 0.206 42 K C 1.986 178.424 176.600 -0.270 0.000 1.049 42 K CA 1.736 57.712 56.287 -0.518 0.000 0.933 42 K CB -0.111 32.015 32.500 -0.624 0.000 0.717 42 K HN 0.284 nan 8.250 nan 0.000 0.442 43 K N 0.043 120.382 120.400 -0.103 0.000 2.026 43 K HA -0.154 4.166 4.320 0.000 0.000 0.208 43 K C 2.190 178.785 176.600 -0.008 0.000 1.048 43 K CA 1.492 57.749 56.287 -0.051 0.000 0.929 43 K CB -0.510 31.978 32.500 -0.020 0.000 0.713 43 K HN 0.281 nan 8.250 nan 0.000 0.439 44 H N 0.035 119.087 119.070 -0.030 0.000 2.319 44 H HA -0.089 4.467 4.556 0.000 0.000 0.299 44 H C 1.770 177.109 175.328 0.018 0.000 1.092 44 H CA 1.941 57.988 56.048 -0.002 0.000 1.302 44 H CB 0.008 29.785 29.762 0.025 0.000 1.373 44 H HN 0.199 nan 8.280 nan 0.000 0.497 45 A N 0.128 123.084 122.820 0.227 0.000 1.883 45 A HA -0.188 4.132 4.320 0.000 0.000 0.217 45 A C 2.693 180.336 177.584 0.099 0.000 1.186 45 A CA 2.390 54.595 52.037 0.280 0.000 0.624 45 A CB -1.165 18.142 19.000 0.511 0.000 0.822 45 A HN 0.544 nan 8.150 nan 0.000 0.444 46 T N 0.597 115.161 114.554 0.017 0.000 2.635 46 T HA -0.234 4.116 4.350 0.000 0.000 0.267 46 T C 1.957 176.452 174.700 -0.340 0.000 1.040 46 T CA 1.963 63.901 62.100 -0.269 0.000 1.156 46 T CB -0.426 68.379 68.868 -0.105 0.000 0.863 46 T HN 0.799 nan 8.240 nan 0.000 0.430 47 R N 1.501 121.862 120.500 -0.232 0.000 2.152 47 R HA 0.038 4.378 4.340 0.000 0.000 0.232 47 R C 1.232 177.379 176.300 -0.256 0.000 1.117 47 R CA 1.255 57.210 56.100 -0.241 0.000 0.981 47 R CB -0.307 29.864 30.300 -0.216 0.000 0.870 47 R HN 0.310 nan 8.270 nan 0.000 0.451 48 N N 1.363 119.917 118.700 -0.244 0.000 2.273 48 N HA 0.037 4.777 4.740 0.000 0.000 0.231 48 N C 0.811 176.219 175.510 -0.170 0.000 1.134 48 N CA -0.042 52.896 53.050 -0.187 0.000 0.856 48 N CB 0.621 39.027 38.487 -0.135 0.000 1.068 48 N HN 0.435 nan 8.380 nan 0.000 0.510 49 R N 0.088 120.408 120.500 -0.300 0.000 2.237 49 R HA 0.081 4.421 4.340 0.000 0.000 0.219 49 R C 1.155 177.319 176.300 -0.226 0.000 1.080 49 R CA 1.111 57.014 56.100 -0.328 0.000 0.995 49 R CB -0.023 29.719 30.300 -0.930 0.000 0.875 49 R HN -0.041 nan 8.270 nan 0.000 0.462 50 A N 0.835 123.501 122.820 -0.256 0.000 2.500 50 A HA 0.123 4.444 4.320 0.000 0.000 0.267 50 A C 0.608 178.112 177.584 -0.134 0.000 1.290 50 A CA -0.400 51.497 52.037 -0.233 0.000 0.928 50 A CB -0.200 18.594 19.000 -0.343 0.000 1.066 50 A HN 0.510 nan 8.150 nan 0.000 0.516 51 N N -0.358 118.262 118.700 -0.134 0.000 2.451 51 N HA 0.236 4.976 4.740 0.000 0.000 0.271 51 N C 0.747 176.142 175.510 -0.193 0.000 1.410 51 N CA 0.538 53.540 53.050 -0.080 0.000 0.884 51 N CB 0.208 38.652 38.487 -0.070 0.000 1.332 51 N HN 0.419 nan 8.380 nan 0.000 0.498 52 G N 1.665 110.184 108.800 -0.468 0.000 2.198 52 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 52 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 52 G C -0.232 174.369 174.900 -0.497 0.000 1.025 52 G CA 0.547 45.034 45.100 -1.021 0.000 0.769 52 G HN 0.596 nan 8.290 nan 0.000 0.507 53 E N -0.421 119.693 120.200 -0.143 0.000 2.179 53 E HA 0.568 4.918 4.350 0.000 0.000 0.275 53 E C 0.883 177.725 176.600 0.404 0.000 0.945 53 E CA -1.081 55.425 56.400 0.176 0.000 0.792 53 E CB 0.557 30.374 29.700 0.195 0.000 1.125 53 E HN 0.252 nan 8.360 nan 0.000 0.397 54 L N 5.562 127.084 121.223 0.499 0.000 2.584 54 L HA -0.004 4.336 4.340 0.000 0.000 0.272 54 L C 0.238 177.420 176.870 0.521 0.000 1.195 54 L CA 0.527 55.651 54.840 0.475 0.000 0.920 54 L CB -0.058 42.177 42.059 0.293 0.000 1.173 54 L HN 0.747 nan 8.230 nan 0.000 0.489 55 F N 4.012 124.170 119.950 0.346 0.000 2.244 55 F HA 0.250 4.777 4.527 0.000 0.000 0.272 55 F C -0.588 175.475 175.800 0.438 0.000 0.882 55 F CA -0.280 57.980 58.000 0.434 0.000 1.101 55 F CB 0.687 39.879 39.000 0.320 0.000 1.097 55 F HN 0.264 nan 8.300 nan 0.000 0.762 56 Y N 0.384 120.798 120.300 0.189 0.000 2.519 56 Y HA 0.472 5.023 4.550 0.001 0.000 0.336 56 Y C 0.740 176.704 175.900 0.107 0.000 1.089 56 Y CA -1.174 56.945 58.100 0.032 0.000 1.025 56 Y CB 1.652 40.134 38.460 0.038 0.000 1.318 56 Y HN 0.129 nan 8.280 nan 0.000 0.452 57 G N 3.668 112.011 108.800 -0.761 0.000 2.485 57 G HA2 -0.244 3.716 3.960 0.000 0.000 0.221 57 G HA3 -0.244 3.716 3.960 0.000 0.000 0.221 57 G C 1.453 176.083 174.900 -0.450 0.000 1.115 57 G CA 1.010 45.781 45.100 -0.547 0.000 0.751 57 G HN 0.671 nan 8.290 nan 0.000 0.567 58 R N -0.082 120.122 120.500 -0.494 0.000 2.115 58 R HA 0.023 4.363 4.340 0.000 0.000 0.230 58 R C 2.510 178.936 176.300 0.210 0.000 1.111 58 R CA 0.585 56.663 56.100 -0.037 0.000 0.976 58 R CB -0.069 30.356 30.300 0.208 0.000 0.870 58 R HN 0.147 nan 8.270 nan 0.000 0.445 59 R N -0.293 120.370 120.500 0.273 0.000 2.236 59 R HA 0.113 4.453 4.340 0.000 0.000 0.208 59 R C 0.616 176.982 176.300 0.110 0.000 1.036 59 R CA 0.898 57.116 56.100 0.198 0.000 1.001 59 R CB 0.360 30.790 30.300 0.217 0.000 0.896 59 R HN 0.406 nan 8.270 nan 0.000 0.464 60 G N 0.198 108.936 108.800 -0.102 0.000 2.459 60 G HA2 -0.182 3.778 3.960 0.000 0.000 0.685 60 G HA3 -0.182 3.778 3.960 0.000 0.000 0.685 60 G C -0.242 174.453 174.900 -0.343 0.000 1.303 60 G CA -0.372 44.487 45.100 -0.400 0.000 0.907 60 G HN 0.188 nan 8.290 nan 0.000 0.632 61 T N -1.578 112.807 114.554 -0.282 0.000 2.870 61 T HA 0.686 5.036 4.350 0.000 0.000 0.277 61 T C 1.977 176.116 174.700 -0.935 0.000 1.000 61 T CA -0.041 61.778 62.100 -0.469 0.000 0.982 61 T CB 1.083 69.869 68.868 -0.136 0.000 1.249 61 T HN 0.904 nan 8.240 nan 0.000 0.589 62 L N 0.192 121.108 121.223 -0.512 0.000 2.089 62 L HA -0.168 4.172 4.340 0.000 0.000 0.213 62 L C 3.012 179.697 176.870 -0.309 0.000 1.079 62 L CA 1.954 56.644 54.840 -0.250 0.000 0.758 62 L CB -1.257 40.847 42.059 0.075 0.000 0.891 62 L HN 0.825 nan 8.230 nan 0.000 0.433 63 T N -2.382 112.010 114.554 -0.270 0.000 2.821 63 T HA -0.140 4.211 4.350 0.000 0.000 0.267 63 T C 1.763 176.278 174.700 -0.309 0.000 1.046 63 T CA 0.972 62.921 62.100 -0.252 0.000 1.139 63 T CB -0.287 68.428 68.868 -0.255 0.000 0.871 63 T HN 0.407 nan 8.240 nan 0.000 0.454 64 H N 0.317 119.227 119.070 -0.267 0.000 2.326 64 H HA 0.000 4.557 4.556 0.000 0.000 0.301 64 H C 2.193 177.488 175.328 -0.055 0.000 1.081 64 H CA 1.228 57.187 56.048 -0.149 0.000 1.334 64 H CB -0.413 29.268 29.762 -0.136 0.000 1.385 64 H HN 0.329 nan 8.280 nan 0.000 0.504 65 F N 1.143 121.057 119.950 -0.060 0.000 2.126 65 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 65 F C 2.950 178.452 175.800 -0.496 0.000 1.096 65 F CA 0.950 58.832 58.000 -0.197 0.000 1.255 65 F CB -1.311 37.605 39.000 -0.140 0.000 0.997 65 F HN 0.058 nan 8.300 nan 0.000 0.479 66 S N 0.419 115.691 115.700 -0.714 0.000 2.359 66 S HA -0.220 4.250 4.470 0.000 0.000 0.223 66 S C 2.180 176.662 174.600 -0.196 0.000 1.039 66 S CA 1.437 59.262 58.200 -0.625 0.000 1.042 66 S CB -0.686 62.224 63.200 -0.482 0.000 0.915 66 S HN 0.280 nan 8.310 nan 0.000 0.439 67 L N 1.668 122.812 121.223 -0.131 0.000 2.042 67 L HA -0.102 4.238 4.340 0.000 0.000 0.210 67 L C 2.438 179.302 176.870 -0.010 0.000 1.076 67 L CA 1.990 56.797 54.840 -0.055 0.000 0.749 67 L CB -0.966 41.069 42.059 -0.040 0.000 0.893 67 L HN 0.412 nan 8.230 nan 0.000 0.432 68 Q N -0.978 118.835 119.800 0.021 0.000 2.050 68 Q HA -0.296 4.044 4.340 0.000 0.000 0.202 68 Q C 2.261 178.261 176.000 0.000 0.000 0.980 68 Q CA 1.987 57.813 55.803 0.038 0.000 0.840 68 Q CB -0.334 28.464 28.738 0.100 0.000 0.898 68 Q HN 0.676 nan 8.270 nan 0.000 0.424 69 Q N 0.319 120.126 119.800 0.011 0.000 2.077 69 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 69 Q C 2.010 178.017 176.000 0.011 0.000 0.989 69 Q CA 1.651 57.471 55.803 0.028 0.000 0.853 69 Q CB -0.188 28.627 28.738 0.127 0.000 0.907 69 Q HN 0.398 nan 8.270 nan 0.000 0.418 70 A N 0.386 123.211 122.820 0.009 0.000 1.902 70 A HA -0.181 4.139 4.320 0.000 0.000 0.217 70 A C 2.020 179.604 177.584 -0.001 0.000 1.181 70 A CA 1.590 53.630 52.037 0.006 0.000 0.623 70 A CB -0.428 18.571 19.000 -0.002 0.000 0.818 70 A HN 0.419 nan 8.150 nan 0.000 0.443 71 M N -0.746 118.853 119.600 -0.002 0.000 2.175 71 M HA -0.102 4.378 4.480 0.000 0.000 0.264 71 M C 2.361 178.649 176.300 -0.020 0.000 1.063 71 M CA 0.983 56.284 55.300 0.001 0.000 1.119 71 M CB -1.838 30.771 32.600 0.016 0.000 1.377 71 M HN 0.543 nan 8.290 nan 0.000 0.415 72 C N 1.082 120.354 119.300 -0.047 0.000 2.429 72 C HA -0.155 4.306 4.460 0.000 0.000 0.277 72 C C 2.648 177.601 174.990 -0.061 0.000 1.262 72 C CA 1.270 60.238 59.018 -0.084 0.000 1.733 72 C CB -1.153 26.505 27.740 -0.136 0.000 2.010 72 C HN 0.641 nan 8.230 nan 0.000 0.483 73 E N 0.969 121.147 120.200 -0.037 0.000 2.072 73 E HA -0.139 4.211 4.350 0.000 0.000 0.190 73 E C 1.899 178.486 176.600 -0.021 0.000 0.982 73 E CA 1.068 57.453 56.400 -0.026 0.000 0.803 73 E CB -0.536 29.158 29.700 -0.010 0.000 0.755 73 E HN 0.579 nan 8.360 nan 0.000 0.453 74 L N 0.761 121.977 121.223 -0.012 0.000 2.093 74 L HA -0.094 4.246 4.340 0.000 0.000 0.208 74 L C 1.976 178.839 176.870 -0.011 0.000 1.085 74 L CA 1.341 56.178 54.840 -0.005 0.000 0.755 74 L CB -0.259 41.805 42.059 0.009 0.000 0.904 74 L HN 0.161 nan 8.230 nan 0.000 0.435 75 E N -0.398 119.791 120.200 -0.018 0.000 2.498 75 E HA 0.145 4.495 4.350 0.000 0.000 0.203 75 E C 0.791 177.364 176.600 -0.046 0.000 1.013 75 E CA 0.395 56.779 56.400 -0.026 0.000 0.927 75 E CB 0.665 30.360 29.700 -0.008 0.000 1.012 75 E HN 0.434 nan 8.360 nan 0.000 0.482 76 G N 1.729 110.498 108.800 -0.051 0.000 2.298 76 G HA2 -0.226 3.734 3.960 0.000 0.000 0.287 76 G HA3 -0.226 3.734 3.960 0.000 0.000 0.287 76 G C 0.238 175.095 174.900 -0.072 0.000 1.075 76 G CA 0.067 45.130 45.100 -0.062 0.000 0.960 76 G HN 0.416 nan 8.290 nan 0.000 0.502 77 G N -1.995 106.750 108.800 -0.091 0.000 2.537 77 G HA2 0.836 4.797 3.960 0.000 0.000 0.323 77 G HA3 0.836 4.797 3.960 0.000 0.000 0.323 77 G C 0.848 175.628 174.900 -0.199 0.000 1.207 77 G CA 0.292 45.318 45.100 -0.123 0.000 0.976 77 G HN 1.239 nan 8.290 nan 0.000 0.487 78 A N -0.836 121.831 122.820 -0.256 0.000 1.984 78 A HA 0.606 4.926 4.320 0.000 0.000 0.214 78 A C 1.233 178.208 177.584 -1.014 0.000 1.173 78 A CA 1.441 53.229 52.037 -0.414 0.000 0.673 78 A CB -0.203 18.680 19.000 -0.194 0.000 0.830 78 A HN 1.644 nan 8.150 nan 0.000 0.453 79 G N -2.543 105.614 108.800 -1.073 0.000 2.677 79 G HA2 0.443 4.403 3.960 0.000 0.000 0.291 79 G HA3 0.443 4.403 3.960 0.000 0.000 0.291 79 G C -1.515 173.088 174.900 -0.496 0.000 1.435 79 G CA 0.132 44.334 45.100 -1.496 0.000 0.826 79 G HN 0.586 nan 8.290 nan 0.000 0.491 80 C N 1.163 120.361 119.300 -0.170 0.000 2.397 80 C HA 0.763 5.223 4.460 0.000 0.000 0.325 80 C C -0.382 174.705 174.990 0.161 0.000 1.201 80 C CA -0.319 58.723 59.018 0.040 0.000 1.377 80 C CB 0.127 27.877 27.740 0.017 0.000 2.038 80 C HN 0.669 nan 8.230 nan 0.000 0.457 81 V N 7.218 127.254 119.914 0.203 0.000 2.483 81 V HA 0.537 4.657 4.120 0.000 0.000 0.295 81 V C -0.016 176.045 176.094 -0.055 0.000 1.035 81 V CA -0.453 61.904 62.300 0.095 0.000 0.896 81 V CB 1.549 33.452 31.823 0.134 0.000 0.986 81 V HN 0.789 nan 8.190 nan 0.000 0.447 82 L N 4.151 125.206 121.223 -0.280 0.000 2.334 82 L HA 0.723 5.063 4.340 0.000 0.000 0.273 82 L C -1.009 175.534 176.870 -0.545 0.000 1.013 82 L CA -0.244 54.475 54.840 -0.201 0.000 0.816 82 L CB 1.671 43.727 42.059 -0.003 0.000 1.278 82 L HN 0.487 nan 8.230 nan 0.000 0.431 83 F N 0.474 120.471 119.950 0.078 0.000 2.643 83 F HA 0.418 4.945 4.527 0.000 0.000 0.314 83 F C -1.741 174.084 175.800 0.043 0.000 1.096 83 F CA -1.382 56.652 58.000 0.056 0.000 0.953 83 F CB 1.305 40.332 39.000 0.046 0.000 1.345 83 F HN 0.268 nan 8.300 nan 0.000 0.468 84 P HA -0.003 nan 4.420 nan 0.000 0.226 84 P C -0.009 177.352 177.300 0.100 0.000 1.153 84 P CA 0.875 64.051 63.100 0.127 0.000 0.777 84 P CB 0.197 31.953 31.700 0.094 0.000 0.794 85 C N -5.684 113.683 119.300 0.113 0.000 3.295 85 C HA 0.718 5.178 4.460 0.000 0.000 0.341 85 C C 2.081 177.090 174.990 0.032 0.000 1.418 85 C CA -0.156 58.892 59.018 0.050 0.000 1.240 85 C CB 0.741 28.494 27.740 0.020 0.000 1.562 85 C HN 0.135 nan 8.230 nan 0.000 0.457 86 G N 0.441 109.233 108.800 -0.013 0.000 2.418 86 G HA2 0.145 4.106 3.960 0.000 0.000 0.217 86 G HA3 0.145 4.106 3.960 0.000 0.000 0.217 86 G C 1.594 176.469 174.900 -0.041 0.000 1.158 86 G CA 1.590 46.669 45.100 -0.035 0.000 0.771 86 G HN 1.705 nan 8.290 nan 0.000 0.545 87 A N 1.032 123.852 122.820 -0.000 0.000 1.972 87 A HA 0.321 4.641 4.320 0.000 0.000 0.219 87 A C 2.766 180.281 177.584 -0.115 0.000 1.169 87 A CA 2.053 54.092 52.037 0.003 0.000 0.635 87 A CB -0.612 18.426 19.000 0.063 0.000 0.810 87 A HN 0.745 nan 8.150 nan 0.000 0.446 88 A N -0.213 122.545 122.820 -0.103 0.000 1.969 88 A HA 0.213 4.534 4.320 0.000 0.000 0.218 88 A C 2.429 179.722 177.584 -0.486 0.000 1.169 88 A CA 1.832 53.779 52.037 -0.150 0.000 0.635 88 A CB -0.790 18.240 19.000 0.049 0.000 0.810 88 A HN 0.964 nan 8.150 nan 0.000 0.445 89 A N -0.668 121.768 122.820 -0.640 0.000 1.929 89 A HA 0.101 4.422 4.320 0.000 0.000 0.216 89 A C 2.202 179.379 177.584 -0.678 0.000 1.176 89 A CA 1.546 52.774 52.037 -1.349 0.000 0.628 89 A CB -0.714 17.903 19.000 -0.640 0.000 0.816 89 A HN 0.314 nan 8.150 nan 0.000 0.444 90 V N -0.127 119.594 119.914 -0.323 0.000 2.270 90 V HA -0.212 3.908 4.120 0.000 0.000 0.245 90 V C 3.082 178.954 176.094 -0.369 0.000 1.043 90 V CA 1.942 64.155 62.300 -0.144 0.000 1.014 90 V CB -1.219 30.596 31.823 -0.013 0.000 0.645 90 V HN 0.588 nan 8.190 nan 0.000 0.447 91 A N 0.199 122.641 122.820 -0.631 0.000 1.902 91 A HA -0.231 4.089 4.320 0.000 0.000 0.217 91 A C 2.077 179.195 177.584 -0.777 0.000 1.181 91 A CA 2.080 53.327 52.037 -1.316 0.000 0.623 91 A CB -0.644 17.676 19.000 -1.133 0.000 0.818 91 A HN 0.613 nan 8.150 nan 0.000 0.443 92 N N -0.102 118.351 118.700 -0.413 0.000 2.300 92 N HA -0.060 4.680 4.740 0.000 0.000 0.179 92 N C 1.916 177.434 175.510 0.012 0.000 1.016 92 N CA 1.308 54.285 53.050 -0.122 0.000 0.876 92 N CB -0.159 38.365 38.487 0.063 0.000 0.979 92 N HN 0.437 nan 8.380 nan 0.000 0.432 93 S N 1.475 117.145 115.700 -0.050 0.000 2.368 93 S HA 0.009 4.479 4.470 0.000 0.000 0.225 93 S C 2.133 176.916 174.600 0.306 0.000 1.030 93 S CA 0.642 58.960 58.200 0.197 0.000 0.999 93 S CB -0.097 63.210 63.200 0.179 0.000 0.844 93 S HN 0.249 nan 8.310 nan 0.000 0.459 94 I N 0.971 121.658 120.570 0.195 0.000 2.179 94 I HA -0.167 4.003 4.170 0.000 0.000 0.242 94 I C 2.307 178.608 176.117 0.306 0.000 1.088 94 I CA 0.777 62.253 61.300 0.292 0.000 1.357 94 I CB -0.332 37.850 38.000 0.304 0.000 1.051 94 I HN 0.215 nan 8.210 nan 0.000 0.409 95 L N 1.337 122.709 121.223 0.248 0.000 2.042 95 L HA -0.200 4.141 4.340 0.000 0.000 0.210 95 L C 2.555 179.503 176.870 0.132 0.000 1.076 95 L CA 2.113 57.092 54.840 0.232 0.000 0.749 95 L CB -0.788 41.393 42.059 0.203 0.000 0.893 95 L HN 0.223 nan 8.230 nan 0.000 0.432 96 A N -1.756 121.112 122.820 0.081 0.000 2.076 96 A HA -0.195 4.125 4.320 0.000 0.000 0.220 96 A C 1.744 179.108 177.584 -0.367 0.000 1.160 96 A CA 1.956 53.904 52.037 -0.148 0.000 0.653 96 A CB -0.810 18.055 19.000 -0.225 0.000 0.801 96 A HN 0.514 nan 8.150 nan 0.000 0.455 97 F N -1.288 118.723 119.950 0.101 0.000 2.682 97 F HA 0.282 4.810 4.527 0.001 0.000 0.308 97 F C 0.433 176.278 175.800 0.074 0.000 1.093 97 F CA -0.981 57.071 58.000 0.086 0.000 1.244 97 F CB 0.251 39.306 39.000 0.091 0.000 1.052 97 F HN 0.168 nan 8.300 nan 0.000 0.573 98 I N -1.655 119.034 120.570 0.198 0.000 2.924 98 I HA 0.608 4.778 4.170 0.000 0.000 0.316 98 I C -0.444 175.725 176.117 0.087 0.000 1.014 98 I CA -1.410 59.974 61.300 0.140 0.000 1.106 98 I CB 0.896 38.968 38.000 0.120 0.000 1.311 98 I HN -0.035 nan 8.210 nan 0.000 0.502 99 E N 0.827 121.068 120.200 0.069 0.000 2.429 99 E HA 0.271 4.621 4.350 0.000 0.000 0.276 99 E C -1.565 175.058 176.600 0.038 0.000 0.953 99 E CA -1.092 55.337 56.400 0.047 0.000 0.787 99 E CB 1.425 31.151 29.700 0.043 0.000 1.307 99 E HN 0.717 nan 8.360 nan 0.000 0.458 100 Q N 0.417 120.233 119.800 0.027 0.000 2.304 100 Q HA 0.108 4.448 4.340 0.000 0.000 0.301 100 Q C 0.620 176.634 176.000 0.023 0.000 1.063 100 Q CA 1.597 57.411 55.803 0.019 0.000 0.947 100 Q CB 0.051 28.797 28.738 0.014 0.000 1.201 100 Q HN 0.854 nan 8.270 nan 0.000 0.389 101 G N 3.193 112.006 108.800 0.023 0.000 2.195 101 G HA2 -0.210 3.750 3.960 0.000 0.000 0.246 101 G HA3 -0.210 3.750 3.960 0.000 0.000 0.246 101 G C -0.350 174.575 174.900 0.042 0.000 0.984 101 G CA 0.117 45.233 45.100 0.027 0.000 0.633 101 G HN 0.727 nan 8.290 nan 0.000 0.525 102 D N 0.170 120.600 120.400 0.049 0.000 2.360 102 D HA 0.470 5.110 4.640 0.000 0.000 0.242 102 D C 0.343 176.702 176.300 0.098 0.000 1.184 102 D CA 0.096 54.138 54.000 0.069 0.000 0.930 102 D CB 0.467 41.306 40.800 0.064 0.000 1.161 102 D HN 0.406 nan 8.370 nan 0.000 0.447 103 H N -0.249 118.817 119.070 -0.006 0.000 2.495 103 H HA 0.480 5.037 4.556 0.000 0.000 0.348 103 H C -1.496 173.813 175.328 -0.031 0.000 1.113 103 H CA -0.785 55.245 56.048 -0.029 0.000 1.195 103 H CB 1.113 30.860 29.762 -0.025 0.000 1.521 103 H HN -0.007 nan 8.280 nan 0.000 0.509 104 V N 6.255 125.801 119.914 -0.614 0.000 2.459 104 V HA 0.183 4.303 4.120 0.000 0.000 0.295 104 V C -0.439 175.183 176.094 -0.788 0.000 1.029 104 V CA -0.805 61.184 62.300 -0.519 0.000 0.874 104 V CB 1.576 33.234 31.823 -0.276 0.000 0.985 104 V HN 0.502 nan 8.190 nan 0.000 0.438 105 L N 6.231 127.192 121.223 -0.436 0.000 2.294 105 L HA 0.692 5.032 4.340 0.000 0.000 0.283 105 L C -0.531 176.397 176.870 0.097 0.000 1.015 105 L CA -0.014 54.703 54.840 -0.205 0.000 0.831 105 L CB 1.132 43.166 42.059 -0.040 0.000 1.217 105 L HN 0.791 nan 8.230 nan 0.000 0.420 106 M N 3.602 123.223 119.600 0.036 0.000 2.393 106 M HA 0.376 4.857 4.480 0.000 0.000 0.316 106 M C -0.244 176.072 176.300 0.027 0.000 1.087 106 M CA -0.410 54.981 55.300 0.152 0.000 0.937 106 M CB 2.039 34.568 32.600 -0.118 0.000 1.668 106 M HN 0.667 nan 8.290 nan 0.000 0.438 107 T N 1.845 116.255 114.554 -0.239 0.000 2.940 107 T HA 0.050 4.400 4.350 0.000 0.000 0.309 107 T C 1.114 175.735 174.700 -0.133 0.000 1.056 107 T CA 0.174 61.793 62.100 -0.802 0.000 1.137 107 T CB 0.190 68.847 68.868 -0.352 0.000 0.976 107 T HN 0.879 nan 8.240 nan 0.000 0.547 108 N N 2.376 120.979 118.700 -0.162 0.000 2.550 108 N HA -0.056 4.684 4.740 0.000 0.000 0.186 108 N C 1.317 176.778 175.510 -0.081 0.000 1.110 108 N CA 1.068 54.086 53.050 -0.055 0.000 0.912 108 N CB -0.452 37.987 38.487 -0.080 0.000 0.968 108 N HN 0.666 nan 8.380 nan 0.000 0.448 109 T N -4.032 110.491 114.554 -0.052 0.000 3.188 109 T HA 0.494 4.844 4.350 0.000 0.000 0.250 109 T C 0.707 175.437 174.700 0.051 0.000 1.077 109 T CA -0.328 61.760 62.100 -0.021 0.000 0.967 109 T CB -0.423 68.415 68.868 -0.050 0.000 1.006 109 T HN 0.358 nan 8.240 nan 0.000 0.552 110 A N 1.480 124.363 122.820 0.106 0.000 2.498 110 A HA 0.376 4.696 4.320 0.000 0.000 0.239 110 A C 0.047 177.747 177.584 0.194 0.000 1.068 110 A CA -0.576 51.588 52.037 0.213 0.000 0.766 110 A CB -0.412 18.738 19.000 0.250 0.000 1.003 110 A HN 0.533 nan 8.150 nan 0.000 0.497 111 Y N 1.306 121.681 120.300 0.125 0.000 2.944 111 Y HA -0.131 4.419 4.550 0.000 0.000 0.340 111 Y C 1.452 177.379 175.900 0.046 0.000 1.275 111 Y CA 1.228 59.387 58.100 0.099 0.000 1.590 111 Y CB 0.265 38.813 38.460 0.146 0.000 1.218 111 Y HN 0.993 nan 8.280 nan 0.000 0.576 112 E N 5.526 125.524 120.200 -0.338 0.000 2.065 112 E HA -0.225 4.125 4.350 0.000 0.000 0.201 112 E C -0.934 175.448 176.600 -0.362 0.000 1.016 112 E CA 1.875 58.074 56.400 -0.334 0.000 0.818 112 E CB -0.636 28.888 29.700 -0.293 0.000 0.749 112 E HN 0.645 nan 8.360 nan 0.000 0.453 113 P HA -0.065 nan 4.420 nan 0.000 0.220 113 P C 1.065 178.302 177.300 -0.104 0.000 1.148 113 P CA 1.246 64.155 63.100 -0.320 0.000 0.803 113 P CB 0.098 31.581 31.700 -0.362 0.000 0.782 114 S N -0.552 115.102 115.700 -0.077 0.000 2.371 114 S HA -0.164 4.306 4.470 0.000 0.000 0.224 114 S C 1.906 176.540 174.600 0.056 0.000 1.029 114 S CA 1.087 59.282 58.200 -0.008 0.000 0.978 114 S CB -0.708 62.451 63.200 -0.067 0.000 0.833 114 S HN 0.341 nan 8.310 nan 0.000 0.466 115 Q N 0.948 120.782 119.800 0.056 0.000 2.050 115 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 115 Q C 1.584 177.674 176.000 0.151 0.000 0.980 115 Q CA 1.317 57.233 55.803 0.188 0.000 0.840 115 Q CB -0.334 28.345 28.738 -0.098 0.000 0.898 115 Q HN 0.415 nan 8.270 nan 0.000 0.424 116 D N 0.574 120.988 120.400 0.023 0.000 2.123 116 D HA -0.168 4.472 4.640 0.000 0.000 0.196 116 D C 1.562 177.888 176.300 0.043 0.000 0.992 116 D CA 0.821 54.826 54.000 0.008 0.000 0.833 116 D CB -0.403 40.373 40.800 -0.039 0.000 0.954 116 D HN 0.144 nan 8.370 nan 0.000 0.455 117 F N 1.599 121.526 119.950 -0.038 0.000 2.087 117 F HA -0.318 4.209 4.527 -0.000 0.000 0.299 117 F C 2.242 178.032 175.800 -0.016 0.000 1.100 117 F CA 1.239 59.218 58.000 -0.034 0.000 1.226 117 F CB -0.630 38.337 39.000 -0.056 0.000 0.983 117 F HN 0.007 nan 8.300 nan 0.000 0.479 118 C N 0.366 119.524 119.300 -0.236 0.000 2.436 118 C HA -0.177 4.284 4.460 0.000 0.000 0.277 118 C C 3.258 178.140 174.990 -0.180 0.000 1.241 118 C CA 1.751 60.593 59.018 -0.293 0.000 1.721 118 C CB -1.552 26.136 27.740 -0.086 0.000 2.043 118 C HN 0.728 nan 8.230 nan 0.000 0.472 119 S N 0.311 116.010 115.700 -0.002 0.000 2.436 119 S HA -0.037 4.433 4.470 0.000 0.000 0.228 119 S C 1.548 176.123 174.600 -0.041 0.000 1.014 119 S CA 0.988 59.208 58.200 0.034 0.000 0.950 119 S CB -0.317 62.950 63.200 0.113 0.000 0.784 119 S HN 0.689 nan 8.310 nan 0.000 0.504 120 K N -0.154 120.200 120.400 -0.078 0.000 2.308 120 K HA 0.351 4.671 4.320 0.000 0.000 0.197 120 K C 1.403 177.936 176.600 -0.112 0.000 1.049 120 K CA 0.242 56.485 56.287 -0.074 0.000 0.991 120 K CB 0.150 32.624 32.500 -0.043 0.000 0.836 120 K HN 0.280 nan 8.250 nan 0.000 0.500 121 I N 0.584 121.021 120.570 -0.222 0.000 2.899 121 I HA -0.038 4.132 4.170 0.000 0.000 0.257 121 I C 2.072 178.016 176.117 -0.288 0.000 1.115 121 I CA 0.809 61.968 61.300 -0.235 0.000 1.451 121 I CB -0.843 37.006 38.000 -0.251 0.000 1.251 121 I HN 0.054 nan 8.210 nan 0.000 0.456 122 L N 1.344 122.272 121.223 -0.491 0.000 2.042 122 L HA -0.219 4.122 4.340 0.000 0.000 0.210 122 L C 2.782 179.547 176.870 -0.174 0.000 1.076 122 L CA 1.867 56.502 54.840 -0.342 0.000 0.749 122 L CB -0.642 41.171 42.059 -0.409 0.000 0.893 122 L HN 0.336 nan 8.230 nan 0.000 0.432 123 S N 0.604 116.215 115.700 -0.148 0.000 2.400 123 S HA -0.238 4.232 4.470 0.000 0.000 0.232 123 S C 1.764 176.331 174.600 -0.055 0.000 1.025 123 S CA 1.417 59.571 58.200 -0.077 0.000 0.993 123 S CB -0.480 62.689 63.200 -0.051 0.000 0.808 123 S HN 0.599 nan 8.310 nan 0.000 0.478 124 K N 1.108 121.471 120.400 -0.063 0.000 2.487 124 K HA 0.206 4.526 4.320 0.000 0.000 0.192 124 K C 1.079 177.660 176.600 -0.031 0.000 1.027 124 K CA 0.381 56.645 56.287 -0.039 0.000 1.054 124 K CB -0.311 32.168 32.500 -0.034 0.000 0.824 124 K HN 0.425 nan 8.250 nan 0.000 0.510 125 L N 0.790 121.989 121.223 -0.041 0.000 2.818 125 L HA 0.322 4.662 4.340 0.000 0.000 0.243 125 L C 0.522 177.382 176.870 -0.017 0.000 1.185 125 L CA 0.035 54.861 54.840 -0.025 0.000 0.988 125 L CB 0.548 42.591 42.059 -0.026 0.000 1.292 125 L HN 0.467 nan 8.230 nan 0.000 0.519 126 G N 0.862 109.651 108.800 -0.019 0.000 2.176 126 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 126 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 126 G C -0.076 174.821 174.900 -0.005 0.000 1.024 126 G CA 0.130 45.225 45.100 -0.008 0.000 0.755 126 G HN 0.155 nan 8.290 nan 0.000 0.507 127 V N 1.280 121.181 119.914 -0.022 0.000 2.417 127 V HA 0.744 4.865 4.120 0.000 0.000 0.291 127 V C 0.785 176.859 176.094 -0.033 0.000 1.024 127 V CA -0.006 62.282 62.300 -0.021 0.000 0.861 127 V CB 1.737 33.537 31.823 -0.039 0.000 0.985 127 V HN 0.691 nan 8.190 nan 0.000 0.436 128 T N 1.129 115.687 114.554 0.007 0.000 2.928 128 T HA 0.700 5.051 4.350 0.000 0.000 0.284 128 T C -0.199 174.475 174.700 -0.044 0.000 1.008 128 T CA -0.605 61.509 62.100 0.023 0.000 1.057 128 T CB 1.693 70.622 68.868 0.102 0.000 1.018 128 T HN 0.566 nan 8.240 nan 0.000 0.493 129 T N 1.799 116.281 114.554 -0.120 0.000 2.886 129 T HA 0.719 5.069 4.350 0.000 0.000 0.292 129 T C -0.391 174.061 174.700 -0.414 0.000 1.012 129 T CA -0.815 61.042 62.100 -0.406 0.000 0.982 129 T CB 1.632 70.165 68.868 -0.559 0.000 1.018 129 T HN 1.027 nan 8.240 nan 0.000 0.451 130 S N 1.072 116.443 115.700 -0.547 0.000 2.697 130 S HA 0.884 5.354 4.470 0.000 0.000 0.289 130 S C -2.013 172.136 174.600 -0.751 0.000 1.149 130 S CA -1.048 56.877 58.200 -0.458 0.000 0.850 130 S CB 1.481 64.754 63.200 0.121 0.000 1.151 130 S HN 0.721 nan 8.310 nan 0.000 0.491 131 W N 0.312 121.637 121.300 0.041 0.000 2.962 131 W HA 0.758 5.418 4.660 0.000 0.000 0.341 131 W C -1.013 175.456 176.519 -0.084 0.000 1.155 131 W CA -0.972 56.361 57.345 -0.019 0.000 1.165 131 W CB 1.045 30.463 29.460 -0.070 0.000 1.435 131 W HN 0.789 nan 8.180 nan 0.000 0.546 132 F N -0.688 119.278 119.950 0.026 0.000 2.603 132 F HA 0.527 5.054 4.527 0.000 0.000 0.317 132 F C -0.328 175.510 175.800 0.064 0.000 1.066 132 F CA -1.494 56.423 58.000 -0.139 0.000 0.941 132 F CB 1.184 40.058 39.000 -0.211 0.000 1.291 132 F HN 0.257 nan 8.300 nan 0.000 0.472 133 D N 3.410 123.938 120.400 0.213 0.000 2.424 133 D HA 0.114 4.755 4.640 0.000 0.000 0.244 133 D C -1.640 174.814 176.300 0.256 0.000 1.134 133 D CA -1.544 52.556 54.000 0.166 0.000 0.881 133 D CB 1.849 42.764 40.800 0.192 0.000 1.191 133 D HN 0.362 nan 8.370 nan 0.000 0.445 134 P HA -0.076 nan 4.420 nan 0.000 0.222 134 P C 1.264 178.819 177.300 0.425 0.000 1.147 134 P CA 0.675 63.982 63.100 0.344 0.000 0.790 134 P CB 0.294 32.062 31.700 0.112 0.000 0.780 135 L N -0.991 120.403 121.223 0.285 0.000 2.653 135 L HA 0.165 4.506 4.340 0.000 0.000 0.231 135 L C 2.159 179.164 176.870 0.224 0.000 1.153 135 L CA -0.187 54.809 54.840 0.260 0.000 0.933 135 L CB -0.429 41.764 42.059 0.224 0.000 1.175 135 L HN -0.118 nan 8.230 nan 0.000 0.473 136 I N 0.018 120.740 120.570 0.254 0.000 2.394 136 I HA -0.057 4.113 4.170 0.000 0.000 0.251 136 I C 1.783 177.963 176.117 0.105 0.000 1.136 136 I CA 1.176 62.600 61.300 0.207 0.000 1.425 136 I CB -0.164 38.014 38.000 0.297 0.000 1.079 136 I HN 0.360 nan 8.210 nan 0.000 0.425 137 G N 0.278 109.108 108.800 0.051 0.000 2.611 137 G HA2 -0.462 3.499 3.960 0.000 0.000 0.301 137 G HA3 -0.462 3.499 3.960 0.000 0.000 0.301 137 G C 1.090 175.960 174.900 -0.050 0.000 1.233 137 G CA 0.738 45.812 45.100 -0.042 0.000 0.993 137 G HN 0.842 nan 8.290 nan 0.000 0.553 138 A N -0.850 121.951 122.820 -0.032 0.000 2.121 138 A HA 0.168 4.489 4.320 0.000 0.000 0.218 138 A C 1.823 179.390 177.584 -0.028 0.000 1.154 138 A CA 2.133 54.151 52.037 -0.032 0.000 0.679 138 A CB -0.293 18.699 19.000 -0.013 0.000 0.795 138 A HN 0.572 nan 8.150 nan 0.000 0.458 139 D N -0.348 120.047 120.400 -0.007 0.000 2.378 139 D HA -0.039 4.601 4.640 0.000 0.000 0.227 139 D C 1.451 177.736 176.300 -0.025 0.000 1.012 139 D CA 0.198 54.193 54.000 -0.009 0.000 0.905 139 D CB -0.185 40.628 40.800 0.022 0.000 0.895 139 D HN 0.585 nan 8.370 nan 0.000 0.532 140 I N 1.037 121.585 120.570 -0.038 0.000 2.657 140 I HA -0.245 3.925 4.170 0.000 0.000 0.261 140 I C 2.159 178.237 176.117 -0.064 0.000 1.212 140 I CA 0.563 61.830 61.300 -0.055 0.000 1.453 140 I CB 0.128 37.961 38.000 -0.279 0.000 1.092 140 I HN -0.101 nan 8.210 nan 0.000 0.452 141 V N -1.356 118.513 119.914 -0.075 0.000 2.380 141 V HA -0.337 3.783 4.120 0.000 0.000 0.251 141 V C 2.380 178.422 176.094 -0.086 0.000 1.063 141 V CA 1.971 64.232 62.300 -0.066 0.000 1.055 141 V CB -1.271 30.520 31.823 -0.053 0.000 0.657 141 V HN 0.400 nan 8.190 nan 0.000 0.455 142 K N -0.007 120.302 120.400 -0.151 0.000 2.127 142 K HA -0.279 4.041 4.320 0.000 0.000 0.212 142 K C 1.981 178.427 176.600 -0.257 0.000 1.050 142 K CA 2.692 58.824 56.287 -0.259 0.000 0.929 142 K CB -0.382 31.808 32.500 -0.517 0.000 0.715 142 K HN 0.775 nan 8.250 nan 0.000 0.457 143 H N -0.978 118.090 119.070 -0.002 0.000 2.575 143 H HA 0.194 4.751 4.556 0.000 0.000 0.267 143 H C -0.171 175.173 175.328 0.026 0.000 0.966 143 H CA -0.419 55.646 56.048 0.028 0.000 1.165 143 H CB 0.343 30.146 29.762 0.069 0.000 1.433 143 H HN -0.039 nan 8.280 nan 0.000 0.544 144 L N 2.272 123.542 121.223 0.078 0.000 2.360 144 L HA 0.132 4.472 4.340 0.000 0.000 0.276 144 L C -0.018 176.858 176.870 0.010 0.000 1.121 144 L CA 0.092 54.965 54.840 0.055 0.000 0.845 144 L CB 0.811 42.875 42.059 0.008 0.000 1.143 144 L HN 0.273 nan 8.230 nan 0.000 0.452 145 Q N 4.284 124.085 119.800 0.002 0.000 2.248 145 Q HA 0.294 4.634 4.340 0.000 0.000 0.263 145 Q C -1.661 174.335 176.000 -0.008 0.000 1.007 145 Q CA -1.812 53.954 55.803 -0.062 0.000 0.877 145 Q CB 1.602 30.209 28.738 -0.217 0.000 1.315 145 Q HN 0.325 nan 8.270 nan 0.000 0.454 146 P HA -0.142 nan 4.420 nan 0.000 0.222 146 P C 0.300 177.612 177.300 0.019 0.000 1.147 146 P CA 1.167 64.268 63.100 0.001 0.000 0.790 146 P CB 0.154 31.851 31.700 -0.006 0.000 0.780 147 N N -1.772 116.943 118.700 0.025 0.000 2.276 147 N HA 0.002 4.742 4.740 0.000 0.000 0.212 147 N C -0.466 175.111 175.510 0.112 0.000 1.127 147 N CA 0.201 53.285 53.050 0.056 0.000 0.834 147 N CB -1.046 37.469 38.487 0.047 0.000 1.014 147 N HN -0.114 nan 8.380 nan 0.000 0.491 148 T N 1.278 115.911 114.554 0.131 0.000 2.751 148 T HA 0.062 4.412 4.350 0.000 0.000 0.290 148 T C 1.027 175.776 174.700 0.081 0.000 0.919 148 T CA -0.027 62.177 62.100 0.172 0.000 1.136 148 T CB 1.495 70.485 68.868 0.202 0.000 0.875 148 T HN 0.218 nan 8.240 nan 0.000 0.532 149 K N 3.606 124.042 120.400 0.061 0.000 2.313 149 K HA 0.286 4.606 4.320 0.000 0.000 0.197 149 K C 0.233 176.853 176.600 0.032 0.000 1.061 149 K CA 0.575 56.896 56.287 0.055 0.000 0.980 149 K CB 0.542 33.091 32.500 0.082 0.000 0.888 149 K HN 0.566 nan 8.250 nan 0.000 0.502 150 I N 1.711 122.289 120.570 0.015 0.000 2.533 150 I HA 0.291 4.461 4.170 0.000 0.000 0.290 150 I C -1.140 174.987 176.117 0.016 0.000 1.056 150 I CA -1.250 60.065 61.300 0.024 0.000 1.057 150 I CB 2.306 40.356 38.000 0.084 0.000 1.240 150 I HN -0.332 nan 8.210 nan 0.000 0.423 151 V N 6.282 126.218 119.914 0.037 0.000 2.378 151 V HA 0.347 4.467 4.120 0.000 0.000 0.288 151 V C -0.873 175.314 176.094 0.154 0.000 1.016 151 V CA -0.550 61.789 62.300 0.066 0.000 0.840 151 V CB 1.884 33.690 31.823 -0.029 0.000 0.994 151 V HN 0.470 nan 8.190 nan 0.000 0.431 152 F N 6.655 126.678 119.950 0.122 0.000 2.375 152 F HA 0.713 5.241 4.527 0.000 0.000 0.361 152 F C -0.438 175.500 175.800 0.230 0.000 1.117 152 F CA -0.530 57.556 58.000 0.143 0.000 1.037 152 F CB 0.865 39.933 39.000 0.113 0.000 1.192 152 F HN 0.310 nan 8.300 nan 0.000 0.452 153 L N 4.239 125.429 121.223 -0.055 0.000 2.332 153 L HA 0.631 4.971 4.340 0.000 0.000 0.269 153 L C -0.790 176.166 176.870 0.144 0.000 1.016 153 L CA -0.943 54.019 54.840 0.203 0.000 0.809 153 L CB 1.890 44.029 42.059 0.132 0.000 1.280 153 L HN 0.528 nan 8.230 nan 0.000 0.447 154 E N 0.769 121.191 120.200 0.369 0.000 2.378 154 E HA 0.320 4.670 4.350 0.000 0.000 0.282 154 E C -1.771 174.767 176.600 -0.103 0.000 0.910 154 E CA -0.113 56.382 56.400 0.158 0.000 0.816 154 E CB 1.790 31.632 29.700 0.237 0.000 1.359 154 E HN 0.463 nan 8.360 nan 0.000 0.397 155 S N 4.930 120.573 115.700 -0.095 0.000 2.733 155 S HA 0.558 5.029 4.470 0.000 0.000 0.294 155 S C -2.701 171.845 174.600 -0.090 0.000 1.149 155 S CA -1.465 56.588 58.200 -0.245 0.000 1.034 155 S CB 1.130 64.205 63.200 -0.208 0.000 1.015 155 S HN 0.310 nan 8.310 nan 0.000 0.486 156 P HA 0.260 nan 4.420 nan 0.000 0.272 156 P C 0.236 177.317 177.300 -0.365 0.000 1.240 156 P CA -0.158 62.621 63.100 -0.536 0.000 0.791 156 P CB 0.268 31.363 31.700 -1.009 0.000 0.978 157 G N 0.518 109.120 108.800 -0.331 0.000 2.527 157 G HA2 0.177 4.137 3.960 0.000 0.000 0.248 157 G HA3 0.177 4.137 3.960 0.000 0.000 0.248 157 G C -0.187 174.637 174.900 -0.127 0.000 1.231 157 G CA -0.263 44.724 45.100 -0.190 0.000 0.838 157 G HN 0.422 nan 8.290 nan 0.000 0.570 158 S N 0.306 116.003 115.700 -0.005 0.000 2.544 158 S HA 0.131 4.601 4.470 0.000 0.000 0.290 158 S C 1.492 176.081 174.600 -0.018 0.000 1.276 158 S CA 0.457 58.683 58.200 0.044 0.000 1.075 158 S CB -0.066 63.256 63.200 0.202 0.000 0.849 158 S HN 0.628 nan 8.310 nan 0.000 0.494 159 I N 0.426 120.954 120.570 -0.070 0.000 4.639 159 I HA -0.411 3.759 4.170 0.000 0.000 0.047 159 I C 1.863 177.896 176.117 -0.141 0.000 0.623 159 I CA 1.831 63.077 61.300 -0.091 0.000 0.827 159 I CB -1.881 36.106 38.000 -0.021 0.000 0.758 159 I HN 0.699 nan 8.210 nan 0.000 0.158 160 T N -0.907 113.578 114.554 -0.116 0.000 3.065 160 T HA 0.249 4.599 4.350 0.000 0.000 0.252 160 T C 1.000 175.604 174.700 -0.159 0.000 1.099 160 T CA 0.711 62.733 62.100 -0.131 0.000 1.063 160 T CB 0.479 69.314 68.868 -0.056 0.000 0.948 160 T HN 0.412 nan 8.240 nan 0.000 0.506 161 M N -0.647 118.829 119.600 -0.207 0.000 2.899 161 M HA -0.141 4.339 4.480 0.000 0.000 0.195 161 M C -0.578 175.539 176.300 -0.306 0.000 0.603 161 M CA 0.247 55.358 55.300 -0.314 0.000 0.712 161 M CB -2.977 29.437 32.600 -0.310 0.000 2.569 161 M HN 0.423 nan 8.290 nan 0.000 0.406 162 E N 0.458 120.530 120.200 -0.214 0.000 2.414 162 E HA 0.400 4.750 4.350 0.000 0.000 0.263 162 E C 0.255 176.714 176.600 -0.236 0.000 1.000 162 E CA -0.075 56.228 56.400 -0.161 0.000 0.914 162 E CB 0.819 30.470 29.700 -0.081 0.000 0.948 162 E HN 0.215 nan 8.360 nan 0.000 0.444 163 V N 4.784 124.612 119.914 -0.143 0.000 2.394 163 V HA 0.107 4.227 4.120 0.000 0.000 0.282 163 V C 0.120 176.267 176.094 0.088 0.000 1.031 163 V CA -0.813 61.414 62.300 -0.120 0.000 0.881 163 V CB 0.786 32.557 31.823 -0.086 0.000 0.982 163 V HN 0.660 nan 8.190 nan 0.000 0.451 164 H N 2.307 121.398 119.070 0.035 0.000 2.757 164 H HA 0.120 4.676 4.556 0.000 0.000 0.370 164 H C -0.037 175.165 175.328 -0.209 0.000 1.172 164 H CA -0.210 55.828 56.048 -0.016 0.000 1.426 164 H CB 0.716 30.462 29.762 -0.026 0.000 1.438 164 H HN 0.611 nan 8.280 nan 0.000 0.612 165 D N 2.515 122.643 120.400 -0.453 0.000 2.483 165 D HA 0.049 4.690 4.640 0.000 0.000 0.220 165 D C 0.926 177.058 176.300 -0.280 0.000 1.173 165 D CA -0.108 53.383 54.000 -0.848 0.000 0.964 165 D CB 0.051 40.083 40.800 -1.279 0.000 1.046 165 D HN 0.184 nan 8.370 nan 0.000 0.517 166 V N 5.132 124.978 119.914 -0.114 0.000 2.295 166 V HA -0.142 3.978 4.120 0.000 0.000 0.246 166 V C -0.711 175.418 176.094 0.058 0.000 1.049 166 V CA 1.513 63.813 62.300 -0.001 0.000 1.024 166 V CB -0.968 30.904 31.823 0.082 0.000 0.648 166 V HN 0.481 nan 8.190 nan 0.000 0.447 167 P HA -0.163 nan 4.420 nan 0.000 0.216 167 P C 1.582 178.908 177.300 0.044 0.000 1.150 167 P CA 2.021 65.216 63.100 0.159 0.000 0.837 167 P CB -0.127 31.703 31.700 0.217 0.000 0.786 168 A N -1.018 121.788 122.820 -0.023 0.000 1.929 168 A HA -0.117 4.204 4.320 0.000 0.000 0.216 168 A C 2.200 179.748 177.584 -0.061 0.000 1.176 168 A CA 1.133 53.143 52.037 -0.044 0.000 0.628 168 A CB -1.440 17.515 19.000 -0.075 0.000 0.816 168 A HN 0.100 nan 8.150 nan 0.000 0.444 169 I N -0.588 119.928 120.570 -0.089 0.000 2.202 169 I HA -0.188 3.982 4.170 0.000 0.000 0.242 169 I C 2.347 178.410 176.117 -0.089 0.000 1.091 169 I CA 0.999 62.224 61.300 -0.125 0.000 1.368 169 I CB -0.316 37.575 38.000 -0.183 0.000 1.058 169 I HN 0.138 nan 8.210 nan 0.000 0.410 170 V N 1.153 121.043 119.914 -0.040 0.000 2.295 170 V HA -0.311 3.809 4.120 0.000 0.000 0.246 170 V C 2.732 178.816 176.094 -0.018 0.000 1.049 170 V CA 2.081 64.372 62.300 -0.015 0.000 1.024 170 V CB -0.966 30.880 31.823 0.037 0.000 0.648 170 V HN 0.498 nan 8.190 nan 0.000 0.447 171 A N -0.193 122.621 122.820 -0.010 0.000 1.902 171 A HA -0.130 4.190 4.320 0.000 0.000 0.217 171 A C 2.411 179.981 177.584 -0.024 0.000 1.181 171 A CA 2.190 54.220 52.037 -0.011 0.000 0.623 171 A CB -0.760 18.238 19.000 -0.003 0.000 0.818 171 A HN 0.575 nan 8.150 nan 0.000 0.443 172 A N -0.501 122.296 122.820 -0.038 0.000 1.855 172 A HA 0.009 4.329 4.320 0.000 0.000 0.215 172 A C 2.233 179.787 177.584 -0.049 0.000 1.191 172 A CA 1.787 53.797 52.037 -0.046 0.000 0.613 172 A CB -1.115 17.847 19.000 -0.064 0.000 0.829 172 A HN 0.418 nan 8.150 nan 0.000 0.442 173 V N 0.654 120.530 119.914 -0.063 0.000 2.252 173 V HA -0.307 3.813 4.120 0.000 0.000 0.249 173 V C 2.721 178.794 176.094 -0.035 0.000 1.056 173 V CA 2.256 64.522 62.300 -0.057 0.000 1.022 173 V CB -0.913 30.868 31.823 -0.069 0.000 0.641 173 V HN 0.470 nan 8.190 nan 0.000 0.445 174 R N 0.866 121.349 120.500 -0.029 0.000 2.127 174 R HA -0.118 4.222 4.340 0.000 0.000 0.238 174 R C 2.546 178.836 176.300 -0.016 0.000 1.134 174 R CA 1.728 57.817 56.100 -0.019 0.000 0.975 174 R CB -1.228 29.063 30.300 -0.015 0.000 0.865 174 R HN 0.755 nan 8.270 nan 0.000 0.447 175 S N -0.694 114.995 115.700 -0.018 0.000 2.470 175 S HA 0.014 4.484 4.470 0.000 0.000 0.225 175 S C 1.896 176.488 174.600 -0.014 0.000 1.006 175 S CA 0.630 58.821 58.200 -0.015 0.000 0.934 175 S CB 0.129 63.320 63.200 -0.015 0.000 0.778 175 S HN 0.040 nan 8.310 nan 0.000 0.517 176 V N 0.949 120.853 119.914 -0.017 0.000 2.911 176 V HA 0.280 4.400 4.120 0.000 0.000 0.237 176 V C 0.653 176.742 176.094 -0.009 0.000 1.156 176 V CA 0.709 63.000 62.300 -0.015 0.000 1.180 176 V CB 0.849 32.660 31.823 -0.020 0.000 0.932 176 V HN 0.570 nan 8.190 nan 0.000 0.483 177 V N -1.107 118.801 119.914 -0.009 0.000 2.313 177 V HA 0.443 4.563 4.120 0.000 0.000 0.262 177 V C -1.566 174.526 176.094 -0.004 0.000 1.011 177 V CA -1.443 60.856 62.300 -0.001 0.000 0.858 177 V CB 0.581 32.409 31.823 0.007 0.000 1.104 177 V HN 0.216 nan 8.190 nan 0.000 0.456 178 P HA -0.114 nan 4.420 nan 0.000 0.219 178 P C 0.720 178.020 177.300 0.000 0.000 1.146 178 P CA 1.258 64.356 63.100 -0.003 0.000 0.808 178 P CB 0.395 32.094 31.700 -0.001 0.000 0.779 179 D N -0.218 120.187 120.400 0.008 0.000 2.363 179 D HA 0.078 4.718 4.640 0.000 0.000 0.220 179 D C 1.040 177.345 176.300 0.009 0.000 0.994 179 D CA 0.289 54.298 54.000 0.016 0.000 0.890 179 D CB -0.235 40.582 40.800 0.028 0.000 0.906 179 D HN 0.146 nan 8.370 nan 0.000 0.530 180 A N 1.050 123.868 122.820 -0.002 0.000 2.483 180 A HA 0.217 4.538 4.320 0.000 0.000 0.238 180 A C 0.317 177.867 177.584 -0.057 0.000 1.070 180 A CA -0.078 51.950 52.037 -0.016 0.000 0.770 180 A CB 0.338 19.330 19.000 -0.014 0.000 1.008 180 A HN 0.020 nan 8.150 nan 0.000 0.497 181 I N 2.951 123.461 120.570 -0.100 0.000 2.315 181 I HA 0.245 4.416 4.170 0.000 0.000 0.291 181 I C -0.016 176.022 176.117 -0.132 0.000 1.006 181 I CA -0.067 61.109 61.300 -0.205 0.000 1.265 181 I CB 0.511 38.215 38.000 -0.493 0.000 1.387 181 I HN 0.426 nan 8.210 nan 0.000 0.475 182 I N 7.076 127.580 120.570 -0.109 0.000 2.331 182 I HA 0.382 4.552 4.170 0.000 0.000 0.292 182 I C 0.134 176.195 176.117 -0.092 0.000 0.998 182 I CA -0.157 61.099 61.300 -0.073 0.000 1.267 182 I CB 0.899 38.870 38.000 -0.049 0.000 1.386 182 I HN 0.402 nan 8.210 nan 0.000 0.476 183 M N 7.024 126.555 119.600 -0.116 0.000 2.602 183 M HA 0.590 5.070 4.480 0.000 0.000 0.312 183 M C -0.957 175.111 176.300 -0.386 0.000 1.181 183 M CA -0.687 54.489 55.300 -0.206 0.000 0.910 183 M CB 3.302 35.800 32.600 -0.170 0.000 1.723 183 M HN 0.493 nan 8.290 nan 0.000 0.459 184 I N 1.021 121.387 120.570 -0.339 0.000 2.582 184 I HA 0.291 4.461 4.170 0.000 0.000 0.292 184 I C -1.201 174.752 176.117 -0.273 0.000 1.066 184 I CA -0.475 60.630 61.300 -0.323 0.000 1.053 184 I CB 1.775 39.764 38.000 -0.019 0.000 1.241 184 I HN 0.606 nan 8.210 nan 0.000 0.421 185 D N 6.452 126.701 120.400 -0.251 0.000 2.374 185 D HA 0.068 4.708 4.640 0.000 0.000 0.240 185 D C -0.202 176.182 176.300 0.141 0.000 1.229 185 D CA 0.464 54.498 54.000 0.057 0.000 0.895 185 D CB 0.332 41.291 40.800 0.264 0.000 1.046 185 D HN 0.634 nan 8.370 nan 0.000 0.498 186 N N 2.574 121.371 118.700 0.162 0.000 2.376 186 N HA 0.030 4.770 4.740 0.000 0.000 0.249 186 N C 0.642 176.330 175.510 0.296 0.000 1.140 186 N CA -0.216 52.977 53.050 0.238 0.000 0.870 186 N CB 0.472 39.089 38.487 0.218 0.000 1.124 186 N HN 0.222 nan 8.380 nan 0.000 0.505 187 T N -0.587 114.158 114.554 0.318 0.000 2.812 187 T HA -0.141 4.209 4.350 0.000 0.000 0.264 187 T C 1.235 176.270 174.700 0.558 0.000 1.042 187 T CA 0.788 63.081 62.100 0.322 0.000 1.140 187 T CB -0.236 68.764 68.868 0.219 0.000 0.870 187 T HN 0.506 nan 8.240 nan 0.000 0.445 188 W N 2.086 123.701 121.300 0.525 0.000 2.325 188 W HA -0.128 4.532 4.660 0.000 0.000 0.299 188 W C 2.303 179.061 176.519 0.399 0.000 1.215 188 W CA 1.202 58.869 57.345 0.537 0.000 1.244 188 W CB -0.211 29.402 29.460 0.256 0.000 1.140 188 W HN 0.207 nan 8.180 nan 0.000 0.523 189 A N 0.051 123.252 122.820 0.635 0.000 2.238 189 A HA 0.364 4.685 4.320 0.000 0.000 0.208 189 A C 1.560 179.267 177.584 0.207 0.000 1.177 189 A CA 0.994 53.298 52.037 0.445 0.000 0.804 189 A CB -1.255 18.067 19.000 0.536 0.000 0.823 189 A HN 0.993 nan 8.150 nan 0.000 0.482 190 A N -2.519 120.431 122.820 0.217 0.000 2.798 190 A HA 0.046 4.366 4.320 0.000 0.000 0.282 190 A C 2.182 179.850 177.584 0.141 0.000 1.464 190 A CA 1.571 53.712 52.037 0.173 0.000 0.844 190 A CB -2.020 17.035 19.000 0.093 0.000 1.006 190 A HN 2.467 nan 8.150 nan 0.000 0.577 191 G N -3.468 105.432 108.800 0.167 0.000 2.382 191 G HA2 -0.275 3.685 3.960 0.000 0.000 0.259 191 G HA3 -0.275 3.685 3.960 0.000 0.000 0.259 191 G C 1.779 176.730 174.900 0.085 0.000 1.009 191 G CA 1.986 47.160 45.100 0.123 0.000 0.625 191 G HN 2.244 nan 8.290 nan 0.000 0.541 192 V N -1.790 118.176 119.914 0.086 0.000 3.523 192 V HA 0.498 4.619 4.120 0.000 0.000 0.255 192 V C 2.342 178.479 176.094 0.073 0.000 1.226 192 V CA 1.254 63.588 62.300 0.057 0.000 1.092 192 V CB -0.122 31.731 31.823 0.050 0.000 0.817 192 V HN 0.315 nan 8.190 nan 0.000 0.458 193 L N -0.577 120.724 121.223 0.129 0.000 2.492 193 L HA 0.328 4.668 4.340 0.000 0.000 0.223 193 L C 0.608 177.551 176.870 0.122 0.000 1.132 193 L CA 0.900 55.858 54.840 0.196 0.000 0.850 193 L CB 0.037 42.303 42.059 0.345 0.000 0.966 193 L HN 0.449 nan 8.230 nan 0.000 0.454 194 F N 0.698 120.525 119.950 -0.205 0.000 2.831 194 F HA 0.338 4.865 4.527 0.000 0.000 0.346 194 F C -0.231 175.444 175.800 -0.207 0.000 1.224 194 F CA -1.077 56.624 58.000 -0.498 0.000 1.048 194 F CB 0.863 39.213 39.000 -1.085 0.000 1.339 194 F HN -0.310 nan 8.300 nan 0.000 0.514 195 K N 5.721 125.781 120.400 -0.567 0.000 2.278 195 K HA 0.333 4.653 4.320 0.000 0.000 0.237 195 K C 1.124 177.462 176.600 -0.438 0.000 1.229 195 K CA 0.472 56.553 56.287 -0.343 0.000 1.155 195 K CB 0.596 33.009 32.500 -0.146 0.000 1.590 195 K HN 0.817 nan 8.250 nan 0.000 0.290 196 A N 2.002 124.497 122.820 -0.541 0.000 1.892 196 A HA -0.209 4.112 4.320 0.000 0.000 0.218 196 A C 1.826 179.355 177.584 -0.092 0.000 1.188 196 A CA 1.419 53.228 52.037 -0.381 0.000 0.631 196 A CB -0.221 18.766 19.000 -0.022 0.000 0.822 196 A HN 0.453 nan 8.150 nan 0.000 0.447 197 L N 0.048 121.228 121.223 -0.072 0.000 2.191 197 L HA -0.139 4.201 4.340 0.000 0.000 0.212 197 L C 1.528 178.363 176.870 -0.058 0.000 1.103 197 L CA 1.818 56.633 54.840 -0.042 0.000 0.769 197 L CB -0.811 41.220 42.059 -0.046 0.000 0.908 197 L HN 0.316 nan 8.230 nan 0.000 0.438 198 D N -1.428 118.914 120.400 -0.096 0.000 2.312 198 D HA -0.105 4.535 4.640 0.000 0.000 0.211 198 D C 1.689 177.806 176.300 -0.305 0.000 0.964 198 D CA 0.895 54.773 54.000 -0.203 0.000 0.877 198 D CB -0.024 40.608 40.800 -0.280 0.000 0.924 198 D HN 0.272 nan 8.370 nan 0.000 0.515 199 F N -0.385 119.445 119.950 -0.200 0.000 2.732 199 F HA 0.282 4.809 4.527 0.000 0.000 0.303 199 F C 1.856 177.616 175.800 -0.067 0.000 1.110 199 F CA 0.187 58.113 58.000 -0.123 0.000 1.355 199 F CB 0.336 39.270 39.000 -0.111 0.000 1.081 199 F HN -0.007 nan 8.300 nan 0.000 0.565 200 G N 0.820 109.646 108.800 0.043 0.000 2.141 200 G HA2 -0.283 3.677 3.960 0.000 0.000 0.231 200 G HA3 -0.283 3.677 3.960 0.000 0.000 0.231 200 G C 0.254 175.171 174.900 0.029 0.000 0.984 200 G CA -0.323 44.790 45.100 0.021 0.000 0.660 200 G HN 0.274 nan 8.290 nan 0.000 0.525 201 I N 1.076 121.674 120.570 0.047 0.000 2.519 201 I HA 0.208 4.379 4.170 0.000 0.000 0.287 201 I C 1.223 177.336 176.117 -0.005 0.000 1.047 201 I CA -0.429 60.885 61.300 0.023 0.000 1.381 201 I CB 0.726 38.757 38.000 0.052 0.000 1.417 201 I HN 0.038 nan 8.210 nan 0.000 0.540 202 D N 4.064 124.445 120.400 -0.032 0.000 2.162 202 D HA 0.028 4.668 4.640 0.000 0.000 0.205 202 D C 0.040 176.328 176.300 -0.019 0.000 0.964 202 D CA 1.422 55.398 54.000 -0.041 0.000 0.847 202 D CB 0.521 41.261 40.800 -0.099 0.000 0.988 202 D HN 0.165 nan 8.370 nan 0.000 0.480 203 V N 0.722 120.621 119.914 -0.026 0.000 2.577 203 V HA 0.213 4.333 4.120 0.000 0.000 0.303 203 V C -0.390 175.712 176.094 0.013 0.000 1.042 203 V CA -0.820 61.493 62.300 0.022 0.000 0.872 203 V CB 2.045 33.895 31.823 0.044 0.000 0.998 203 V HN -0.077 nan 8.190 nan 0.000 0.423 204 S N 5.840 121.564 115.700 0.041 0.000 2.422 204 S HA 0.735 5.205 4.470 0.000 0.000 0.308 204 S C -0.635 174.009 174.600 0.073 0.000 1.097 204 S CA -0.404 57.824 58.200 0.047 0.000 1.099 204 S CB 0.131 63.362 63.200 0.050 0.000 0.976 204 S HN 0.526 nan 8.310 nan 0.000 0.471 205 I N 4.307 124.915 120.570 0.062 0.000 2.493 205 I HA 0.455 4.625 4.170 0.000 0.000 0.298 205 I C -0.028 176.148 176.117 0.097 0.000 0.998 205 I CA -0.612 60.740 61.300 0.087 0.000 1.137 205 I CB 1.917 39.964 38.000 0.079 0.000 1.310 205 I HN 0.519 nan 8.210 nan 0.000 0.445 206 Q N 3.819 123.676 119.800 0.095 0.000 2.347 206 Q HA 0.577 4.917 4.340 0.000 0.000 0.271 206 Q C -0.849 175.169 176.000 0.030 0.000 1.064 206 Q CA -0.972 54.877 55.803 0.077 0.000 0.800 206 Q CB 2.640 31.427 28.738 0.083 0.000 1.304 206 Q HN 0.779 nan 8.270 nan 0.000 0.438 207 A N 1.598 124.397 122.820 -0.035 0.000 2.666 207 A HA 0.397 4.717 4.320 0.000 0.000 0.301 207 A C 1.105 178.614 177.584 -0.124 0.000 1.470 207 A CA 0.340 52.312 52.037 -0.110 0.000 1.159 207 A CB -0.324 18.531 19.000 -0.242 0.000 1.116 207 A HN 0.887 nan 8.150 nan 0.000 0.548 208 A N 2.517 125.311 122.820 -0.044 0.000 2.070 208 A HA -0.059 4.261 4.320 0.000 0.000 0.220 208 A C 2.149 179.685 177.584 -0.080 0.000 1.159 208 A CA 2.181 54.201 52.037 -0.028 0.000 0.656 208 A CB -0.906 18.110 19.000 0.026 0.000 0.800 208 A HN 0.683 nan 8.150 nan 0.000 0.453 209 T N 0.167 114.652 114.554 -0.115 0.000 2.701 209 T HA -0.258 4.092 4.350 0.000 0.000 0.265 209 T C 1.716 176.247 174.700 -0.281 0.000 1.032 209 T CA 2.127 64.124 62.100 -0.173 0.000 1.158 209 T CB -0.235 68.512 68.868 -0.201 0.000 0.854 209 T HN 0.475 nan 8.240 nan 0.000 0.463 210 K N 0.182 120.333 120.400 -0.416 0.000 2.217 210 K HA 0.177 4.498 4.320 0.000 0.000 0.186 210 K C 1.790 178.113 176.600 -0.461 0.000 1.082 210 K CA 0.985 56.873 56.287 -0.665 0.000 1.075 210 K CB -1.075 30.795 32.500 -1.050 0.000 1.448 210 K HN 0.247 nan 8.250 nan 0.000 0.464 211 Y N 1.042 121.222 120.300 -0.199 0.000 2.373 211 Y HA -0.003 4.547 4.550 0.000 0.000 0.293 211 Y C 1.957 177.845 175.900 -0.019 0.000 1.129 211 Y CA 0.830 58.885 58.100 -0.076 0.000 1.226 211 Y CB -0.369 38.075 38.460 -0.026 0.000 1.000 211 Y HN 0.078 nan 8.280 nan 0.000 0.549 212 L N -1.402 119.885 121.223 0.106 0.000 1.976 212 L HA -0.214 4.126 4.340 0.000 0.000 0.209 212 L C 2.289 179.206 176.870 0.078 0.000 1.071 212 L CA 1.091 55.983 54.840 0.087 0.000 0.746 212 L CB -1.091 41.002 42.059 0.057 0.000 0.890 212 L HN 0.041 nan 8.230 nan 0.000 0.432 213 V N 0.073 120.013 119.914 0.044 0.000 2.233 213 V HA -0.232 3.888 4.120 0.000 0.000 0.247 213 V C 1.888 178.106 176.094 0.206 0.000 1.050 213 V CA 2.124 64.473 62.300 0.083 0.000 1.010 213 V CB -1.207 30.633 31.823 0.028 0.000 0.637 213 V HN 0.801 nan 8.190 nan 0.000 0.444 214 G N -1.325 107.524 108.800 0.082 0.000 2.176 214 G HA2 -0.292 3.668 3.960 0.000 0.000 0.253 214 G HA3 -0.292 3.668 3.960 0.000 0.000 0.253 214 G C 0.301 175.123 174.900 -0.130 0.000 0.979 214 G CA 0.652 45.765 45.100 0.022 0.000 0.641 214 G HN 0.698 nan 8.290 nan 0.000 0.530 215 H N -0.726 118.365 119.070 0.035 0.000 3.230 215 H HA 0.458 5.014 4.556 0.000 0.000 0.259 215 H C 1.502 176.799 175.328 -0.052 0.000 1.195 215 H CA 0.432 56.548 56.048 0.113 0.000 1.112 215 H CB 0.748 30.651 29.762 0.234 0.000 1.638 215 H HN 0.438 nan 8.280 nan 0.000 0.624 216 S N 1.101 116.765 115.700 -0.060 0.000 3.635 216 S HA -0.189 4.282 4.470 0.000 0.000 0.328 216 S C 0.504 175.081 174.600 -0.038 0.000 1.135 216 S CA 1.263 59.391 58.200 -0.119 0.000 0.942 216 S CB -1.116 61.961 63.200 -0.205 0.000 0.930 216 S HN 0.865 nan 8.310 nan 0.000 0.512 217 D N -1.193 119.213 120.400 0.011 0.000 2.538 217 D HA 0.545 5.185 4.640 0.000 0.000 0.241 217 D C 0.046 176.352 176.300 0.010 0.000 1.297 217 D CA 0.539 54.551 54.000 0.021 0.000 0.804 217 D CB -0.047 40.786 40.800 0.055 0.000 1.122 217 D HN 0.617 nan 8.370 nan 0.000 0.519 218 A N 0.439 123.259 122.820 -0.001 0.000 2.486 218 A HA 0.755 5.075 4.320 0.000 0.000 0.300 218 A C -1.038 176.534 177.584 -0.020 0.000 1.048 218 A CA -0.779 51.257 52.037 -0.002 0.000 0.696 218 A CB 1.642 20.647 19.000 0.010 0.000 1.278 218 A HN 0.101 nan 8.150 nan 0.000 0.405 219 M N 2.131 121.724 119.600 -0.011 0.000 2.383 219 M HA 0.743 5.223 4.480 0.000 0.000 0.325 219 M C -0.848 175.458 176.300 0.011 0.000 1.092 219 M CA -0.470 54.820 55.300 -0.017 0.000 0.961 219 M CB 2.015 34.605 32.600 -0.016 0.000 1.672 219 M HN 0.735 nan 8.290 nan 0.000 0.438 220 I N 0.805 121.384 120.570 0.016 0.000 2.739 220 I HA 0.631 4.801 4.170 0.000 0.000 0.288 220 I C -1.560 174.602 176.117 0.075 0.000 1.582 220 I CA -0.192 61.144 61.300 0.061 0.000 1.035 220 I CB 1.794 39.825 38.000 0.053 0.000 1.432 220 I HN 0.769 nan 8.210 nan 0.000 0.444 221 G N 3.467 112.364 108.800 0.163 0.000 2.453 221 G HA2 0.754 4.714 3.960 0.000 0.000 0.323 221 G HA3 0.754 4.714 3.960 0.000 0.000 0.323 221 G C -0.919 174.174 174.900 0.321 0.000 1.198 221 G CA -0.323 44.887 45.100 0.182 0.000 0.959 221 G HN 0.724 nan 8.290 nan 0.000 0.482 222 T N -2.189 112.523 114.554 0.263 0.000 2.906 222 T HA 0.757 5.107 4.350 0.000 0.000 0.295 222 T C -0.545 174.334 174.700 0.299 0.000 1.061 222 T CA -0.635 61.640 62.100 0.291 0.000 1.000 222 T CB 2.173 71.141 68.868 0.167 0.000 1.103 222 T HN 1.486 nan 8.240 nan 0.000 0.486 223 A N 2.202 125.237 122.820 0.357 0.000 2.522 223 A HA 0.658 4.978 4.320 0.000 0.000 0.285 223 A C -0.466 177.251 177.584 0.221 0.000 1.198 223 A CA -0.723 51.493 52.037 0.298 0.000 0.742 223 A CB 0.835 20.100 19.000 0.441 0.000 1.176 223 A HN 0.870 nan 8.150 nan 0.000 0.444 224 V N 1.602 121.596 119.914 0.134 0.000 2.498 224 V HA 0.326 4.446 4.120 0.000 0.000 0.279 224 V C 0.134 176.270 176.094 0.070 0.000 1.048 224 V CA -0.288 62.052 62.300 0.067 0.000 0.967 224 V CB 0.698 32.533 31.823 0.020 0.000 0.988 224 V HN 0.933 nan 8.190 nan 0.000 0.473 225 C N 4.964 124.295 119.300 0.052 0.000 2.561 225 C HA 0.550 5.010 4.460 0.000 0.000 0.319 225 C C 0.434 175.447 174.990 0.038 0.000 1.198 225 C CA -1.221 57.862 59.018 0.108 0.000 1.665 225 C CB 1.376 29.283 27.740 0.279 0.000 2.258 225 C HN 1.017 nan 8.230 nan 0.000 0.493 226 N N 1.539 120.271 118.700 0.054 0.000 2.294 226 N HA 0.284 5.024 4.740 0.000 0.000 0.248 226 N C 0.805 176.379 175.510 0.107 0.000 1.300 226 N CA 0.144 53.216 53.050 0.037 0.000 0.925 226 N CB 0.316 38.816 38.487 0.023 0.000 1.188 226 N HN 0.704 nan 8.380 nan 0.000 0.512 227 A N -0.286 122.589 122.820 0.091 0.000 1.969 227 A HA -0.167 4.153 4.320 0.000 0.000 0.218 227 A C 2.203 179.892 177.584 0.174 0.000 1.169 227 A CA 1.465 53.596 52.037 0.156 0.000 0.635 227 A CB -0.778 18.282 19.000 0.100 0.000 0.810 227 A HN 0.791 nan 8.150 nan 0.000 0.445 228 R N -0.726 119.847 120.500 0.122 0.000 2.103 228 R HA -0.194 4.146 4.340 0.000 0.000 0.242 228 R C 1.450 177.851 176.300 0.168 0.000 1.142 228 R CA 2.290 58.458 56.100 0.113 0.000 0.960 228 R CB -0.466 29.874 30.300 0.067 0.000 0.858 228 R HN 0.536 nan 8.270 nan 0.000 0.439 229 C N -1.477 117.950 119.300 0.213 0.000 3.065 229 C HA 0.146 4.606 4.460 0.000 0.000 0.285 229 C C 1.770 177.027 174.990 0.446 0.000 1.257 229 C CA -1.324 57.894 59.018 0.334 0.000 1.691 229 C CB -1.048 26.800 27.740 0.181 0.000 2.089 229 C HN 0.726 nan 8.230 nan 0.000 0.630 230 W N 2.769 124.165 121.300 0.160 0.000 2.335 230 W HA -0.161 4.500 4.660 0.001 0.000 0.311 230 W C 2.253 178.832 176.519 0.100 0.000 1.213 230 W CA 2.126 59.548 57.345 0.128 0.000 1.274 230 W CB -0.649 28.854 29.460 0.072 0.000 1.148 230 W HN 0.477 nan 8.180 nan 0.000 0.498 231 E N -0.322 119.826 120.200 -0.087 0.000 2.077 231 E HA -0.333 4.017 4.350 0.000 0.000 0.193 231 E C 2.258 178.733 176.600 -0.208 0.000 0.989 231 E CA 1.871 58.063 56.400 -0.346 0.000 0.800 231 E CB -0.486 29.073 29.700 -0.234 0.000 0.746 231 E HN 0.501 nan 8.360 nan 0.000 0.452 232 Q N -0.172 119.582 119.800 -0.078 0.000 2.046 232 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 232 Q C 2.244 178.078 176.000 -0.277 0.000 0.975 232 Q CA 1.144 56.834 55.803 -0.187 0.000 0.836 232 Q CB -0.096 28.506 28.738 -0.227 0.000 0.896 232 Q HN 0.330 nan 8.270 nan 0.000 0.428 233 L N 1.231 122.380 121.223 -0.124 0.000 2.017 233 L HA -0.155 4.185 4.340 0.000 0.000 0.208 233 L C 2.364 179.262 176.870 0.047 0.000 1.073 233 L CA 1.912 56.755 54.840 0.005 0.000 0.745 233 L CB -1.025 41.278 42.059 0.407 0.000 0.894 233 L HN 0.246 nan 8.230 nan 0.000 0.432 234 R N -0.677 119.823 120.500 0.000 0.000 2.070 234 R HA -0.155 4.185 4.340 0.000 0.000 0.233 234 R C 2.032 178.296 176.300 -0.061 0.000 1.137 234 R CA 1.537 57.604 56.100 -0.055 0.000 0.945 234 R CB -0.047 30.063 30.300 -0.318 0.000 0.845 234 R HN 0.341 nan 8.270 nan 0.000 0.430 235 E N 0.569 120.692 120.200 -0.129 0.000 2.072 235 E HA -0.138 4.212 4.350 0.000 0.000 0.191 235 E C 1.733 178.338 176.600 0.009 0.000 0.985 235 E CA 1.035 57.393 56.400 -0.071 0.000 0.801 235 E CB -0.356 29.268 29.700 -0.128 0.000 0.750 235 E HN 0.396 nan 8.360 nan 0.000 0.452 236 N N 0.845 119.519 118.700 -0.043 0.000 2.216 236 N HA -0.056 4.684 4.740 0.000 0.000 0.183 236 N C 1.693 177.229 175.510 0.043 0.000 1.017 236 N CA 1.237 54.274 53.050 -0.023 0.000 0.861 236 N CB -0.339 38.084 38.487 -0.106 0.000 0.986 236 N HN 0.135 nan 8.380 nan 0.000 0.428 237 A N 0.225 123.094 122.820 0.082 0.000 1.902 237 A HA -0.183 4.138 4.320 0.000 0.000 0.217 237 A C 2.117 179.759 177.584 0.097 0.000 1.181 237 A CA 1.005 53.126 52.037 0.139 0.000 0.623 237 A CB -0.970 18.135 19.000 0.174 0.000 0.818 237 A HN 0.347 nan 8.150 nan 0.000 0.443 238 Y N 0.315 120.600 120.300 -0.025 0.000 2.165 238 Y HA -0.153 4.397 4.550 0.000 0.000 0.286 238 Y C 1.935 177.839 175.900 0.008 0.000 1.155 238 Y CA 1.799 59.888 58.100 -0.018 0.000 1.164 238 Y CB -0.286 38.158 38.460 -0.027 0.000 0.978 238 Y HN 0.227 nan 8.280 nan 0.000 0.513 239 L N -0.643 120.612 121.223 0.054 0.000 2.353 239 L HA -0.218 4.122 4.340 0.000 0.000 0.220 239 L C 1.655 178.500 176.870 -0.042 0.000 1.133 239 L CA 0.603 55.441 54.840 -0.004 0.000 0.798 239 L CB -0.295 41.784 42.059 0.033 0.000 0.922 239 L HN 0.275 nan 8.230 nan 0.000 0.445 240 M N -0.920 118.665 119.600 -0.025 0.000 2.495 240 M HA 0.227 4.707 4.480 0.000 0.000 0.237 240 M C 1.469 177.743 176.300 -0.043 0.000 1.131 240 M CA 0.392 55.689 55.300 -0.005 0.000 1.032 240 M CB -0.796 31.836 32.600 0.054 0.000 1.513 240 M HN 0.272 nan 8.290 nan 0.000 0.488 241 G N 1.372 110.085 108.800 -0.146 0.000 2.198 241 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 241 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 241 G C 0.007 174.838 174.900 -0.115 0.000 1.025 241 G CA -0.000 44.980 45.100 -0.200 0.000 0.769 241 G HN 0.444 nan 8.290 nan 0.000 0.507 242 Q N -0.351 119.408 119.800 -0.069 0.000 2.296 242 Q HA 0.640 4.981 4.340 0.000 0.000 0.262 242 Q C 0.876 176.811 176.000 -0.110 0.000 0.981 242 Q CA 0.672 56.454 55.803 -0.036 0.000 0.905 242 Q CB 1.027 29.787 28.738 0.037 0.000 1.186 242 Q HN 0.947 nan 8.270 nan 0.000 0.399 243 M N -0.788 118.768 119.600 -0.073 0.000 2.949 243 M HA 0.688 5.168 4.480 0.000 0.000 0.270 243 M C -1.547 174.752 176.300 -0.002 0.000 1.221 243 M CA -1.118 54.138 55.300 -0.074 0.000 0.818 243 M CB 1.731 34.281 32.600 -0.083 0.000 1.635 243 M HN 0.167 nan 8.290 nan 0.000 0.492 244 V N 1.210 121.152 119.914 0.047 0.000 2.962 244 V HA 0.490 4.610 4.120 0.000 0.000 0.313 244 V C -1.397 174.824 176.094 0.213 0.000 1.099 244 V CA -0.342 62.025 62.300 0.113 0.000 0.971 244 V CB 2.342 34.236 31.823 0.119 0.000 1.028 244 V HN 1.031 nan 8.190 nan 0.000 0.430 245 D N 4.130 124.608 120.400 0.130 0.000 2.362 245 D HA 0.192 4.832 4.640 0.000 0.000 0.242 245 D C 0.950 177.270 176.300 0.034 0.000 1.132 245 D CA 0.280 54.348 54.000 0.113 0.000 0.907 245 D CB 2.102 42.924 40.800 0.036 0.000 1.195 245 D HN 0.657 nan 8.370 nan 0.000 0.429 246 A N 2.810 125.596 122.820 -0.056 0.000 1.908 246 A HA -0.258 4.062 4.320 0.000 0.000 0.218 246 A C 1.709 179.173 177.584 -0.200 0.000 1.181 246 A CA 2.057 53.881 52.037 -0.355 0.000 0.627 246 A CB -0.678 18.198 19.000 -0.206 0.000 0.818 246 A HN 0.725 nan 8.150 nan 0.000 0.445 247 D N -1.144 119.199 120.400 -0.096 0.000 2.117 247 D HA -0.070 4.570 4.640 0.000 0.000 0.198 247 D C 2.004 178.315 176.300 0.019 0.000 0.982 247 D CA 1.745 55.717 54.000 -0.047 0.000 0.828 247 D CB -0.225 40.542 40.800 -0.054 0.000 0.967 247 D HN 0.397 nan 8.370 nan 0.000 0.464 248 T N 0.105 114.657 114.554 -0.004 0.000 2.720 248 T HA -0.178 4.172 4.350 0.000 0.000 0.268 248 T C 2.025 176.723 174.700 -0.002 0.000 1.037 248 T CA 1.272 63.379 62.100 0.011 0.000 1.144 248 T CB -0.403 68.475 68.868 0.016 0.000 0.864 248 T HN 0.194 nan 8.240 nan 0.000 0.444 249 A N 0.723 123.509 122.820 -0.057 0.000 1.883 249 A HA -0.149 4.171 4.320 0.000 0.000 0.217 249 A C 2.058 179.608 177.584 -0.056 0.000 1.186 249 A CA 1.855 53.839 52.037 -0.089 0.000 0.624 249 A CB -1.213 17.634 19.000 -0.255 0.000 0.822 249 A HN 0.614 nan 8.150 nan 0.000 0.444 250 Y N -0.074 120.134 120.300 -0.154 0.000 2.081 250 Y HA -0.244 4.306 4.550 0.000 0.000 0.280 250 Y C 2.139 177.998 175.900 -0.068 0.000 1.163 250 Y CA 2.035 60.070 58.100 -0.109 0.000 1.135 250 Y CB -0.138 38.256 38.460 -0.110 0.000 0.970 250 Y HN 0.258 nan 8.280 nan 0.000 0.498 251 I N -0.075 120.540 120.570 0.076 0.000 2.394 251 I HA -0.255 3.915 4.170 0.000 0.000 0.251 251 I C 2.041 178.119 176.117 -0.064 0.000 1.136 251 I CA 1.867 63.168 61.300 0.001 0.000 1.425 251 I CB -1.175 36.864 38.000 0.066 0.000 1.079 251 I HN 0.362 nan 8.210 nan 0.000 0.425 252 T N -0.039 114.488 114.554 -0.045 0.000 2.737 252 T HA -0.116 4.234 4.350 0.000 0.000 0.265 252 T C 2.143 176.807 174.700 -0.059 0.000 1.038 252 T CA 1.606 63.689 62.100 -0.028 0.000 1.144 252 T CB -0.162 68.701 68.868 -0.009 0.000 0.866 252 T HN 0.236 nan 8.240 nan 0.000 0.434 253 S N 0.677 116.308 115.700 -0.114 0.000 2.365 253 S HA -0.141 4.330 4.470 0.000 0.000 0.225 253 S C 2.145 176.645 174.600 -0.167 0.000 1.039 253 S CA 1.195 59.309 58.200 -0.143 0.000 1.033 253 S CB -0.270 62.808 63.200 -0.203 0.000 0.887 253 S HN 0.378 nan 8.310 nan 0.000 0.447 254 R N 0.334 120.671 120.500 -0.271 0.000 2.105 254 R HA -0.111 4.229 4.340 0.000 0.000 0.239 254 R C 2.452 178.708 176.300 -0.073 0.000 1.135 254 R CA 1.402 57.364 56.100 -0.230 0.000 0.967 254 R CB -0.747 29.364 30.300 -0.315 0.000 0.861 254 R HN 0.474 nan 8.270 nan 0.000 0.442 255 G N 0.986 109.772 108.800 -0.022 0.000 2.442 255 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 255 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 255 G C 1.444 176.387 174.900 0.071 0.000 1.141 255 G CA 0.645 45.791 45.100 0.078 0.000 0.763 255 G HN 0.247 nan 8.290 nan 0.000 0.554 256 L N 0.122 121.362 121.223 0.029 0.000 2.127 256 L HA -0.093 4.247 4.340 0.000 0.000 0.211 256 L C 3.047 179.938 176.870 0.034 0.000 1.089 256 L CA 0.765 55.625 54.840 0.033 0.000 0.757 256 L CB -0.393 41.672 42.059 0.009 0.000 0.899 256 L HN 0.094 nan 8.230 nan 0.000 0.434 257 R N -0.009 120.502 120.500 0.018 0.000 2.152 257 R HA -0.092 4.248 4.340 0.000 0.000 0.232 257 R C 1.934 178.257 176.300 0.039 0.000 1.117 257 R CA 1.709 57.819 56.100 0.018 0.000 0.981 257 R CB -1.304 28.996 30.300 -0.001 0.000 0.870 257 R HN 0.509 nan 8.270 nan 0.000 0.451 258 T N -2.397 112.196 114.554 0.065 0.000 3.085 258 T HA 0.148 4.498 4.350 0.000 0.000 0.264 258 T C 1.544 176.297 174.700 0.087 0.000 1.019 258 T CA -0.343 61.802 62.100 0.076 0.000 0.910 258 T CB 0.046 68.976 68.868 0.104 0.000 1.059 258 T HN -0.027 nan 8.240 nan 0.000 0.542 259 L N 2.341 123.616 121.223 0.087 0.000 2.079 259 L HA 0.220 4.560 4.340 0.000 0.000 0.210 259 L C 2.359 179.277 176.870 0.081 0.000 1.081 259 L CA 2.165 57.065 54.840 0.100 0.000 0.752 259 L CB -1.030 41.083 42.059 0.089 0.000 0.896 259 L HN 0.379 nan 8.230 nan 0.000 0.433 260 G N -0.999 107.837 108.800 0.060 0.000 2.394 260 G HA2 -0.165 3.795 3.960 0.000 0.000 0.214 260 G HA3 -0.165 3.795 3.960 0.000 0.000 0.214 260 G C 1.550 176.477 174.900 0.046 0.000 1.176 260 G CA 1.222 46.352 45.100 0.050 0.000 0.786 260 G HN 0.454 nan 8.290 nan 0.000 0.533 261 V N -0.746 119.192 119.914 0.039 0.000 2.427 261 V HA -0.044 4.076 4.120 0.000 0.000 0.248 261 V C 2.590 178.692 176.094 0.013 0.000 1.051 261 V CA 1.859 64.172 62.300 0.022 0.000 1.048 261 V CB -0.692 31.141 31.823 0.016 0.000 0.666 261 V HN 0.273 nan 8.190 nan 0.000 0.456 262 R N 0.277 120.802 120.500 0.042 0.000 2.061 262 R HA 0.063 4.403 4.340 0.000 0.000 0.230 262 R C 2.483 178.834 176.300 0.085 0.000 1.140 262 R CA 1.974 58.099 56.100 0.041 0.000 0.940 262 R CB -0.640 29.766 30.300 0.177 0.000 0.839 262 R HN 0.430 nan 8.270 nan 0.000 0.429 263 L N 0.481 121.791 121.223 0.144 0.000 2.079 263 L HA -0.215 4.125 4.340 0.000 0.000 0.210 263 L C 2.680 179.620 176.870 0.117 0.000 1.081 263 L CA 1.431 56.336 54.840 0.108 0.000 0.752 263 L CB -0.386 41.669 42.059 -0.007 0.000 0.896 263 L HN 0.215 nan 8.230 nan 0.000 0.433 264 R N -0.501 120.046 120.500 0.078 0.000 2.081 264 R HA -0.223 4.117 4.340 0.000 0.000 0.235 264 R C 2.293 178.617 176.300 0.041 0.000 1.131 264 R CA 1.604 57.743 56.100 0.064 0.000 0.960 264 R CB -0.250 30.064 30.300 0.024 0.000 0.856 264 R HN 0.317 nan 8.270 nan 0.000 0.436 265 Q N -0.136 119.654 119.800 -0.017 0.000 2.079 265 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 265 Q C 1.872 177.855 176.000 -0.027 0.000 0.974 265 Q CA 1.498 57.263 55.803 -0.063 0.000 0.840 265 Q CB -0.009 28.641 28.738 -0.147 0.000 0.898 265 Q HN 0.444 nan 8.270 nan 0.000 0.430 266 H N -0.941 118.174 119.070 0.074 0.000 2.387 266 H HA -0.146 4.410 4.556 0.000 0.000 0.299 266 H C 2.049 177.446 175.328 0.114 0.000 1.099 266 H CA 1.639 57.732 56.048 0.076 0.000 1.315 266 H CB -0.313 29.487 29.762 0.063 0.000 1.380 266 H HN 0.431 nan 8.280 nan 0.000 0.513 267 H N 1.313 120.456 119.070 0.122 0.000 2.293 267 H HA -0.106 4.451 4.556 0.000 0.000 0.300 267 H C 2.242 177.604 175.328 0.057 0.000 1.082 267 H CA 1.921 58.028 56.048 0.098 0.000 1.308 267 H CB -0.055 29.771 29.762 0.106 0.000 1.375 267 H HN 0.501 nan 8.280 nan 0.000 0.495 268 E N -0.249 120.060 120.200 0.182 0.000 2.051 268 E HA -0.117 4.233 4.350 0.000 0.000 0.192 268 E C 2.307 178.945 176.600 0.064 0.000 0.991 268 E CA 1.323 57.752 56.400 0.048 0.000 0.799 268 E CB 0.124 29.809 29.700 -0.025 0.000 0.748 268 E HN 0.365 nan 8.360 nan 0.000 0.449 269 S N 0.446 116.191 115.700 0.074 0.000 2.355 269 S HA -0.154 4.316 4.470 0.000 0.000 0.222 269 S C 2.192 176.855 174.600 0.105 0.000 1.031 269 S CA 1.335 59.577 58.200 0.071 0.000 0.993 269 S CB -0.264 62.973 63.200 0.062 0.000 0.859 269 S HN 0.487 nan 8.310 nan 0.000 0.453 270 S N 1.861 117.654 115.700 0.155 0.000 2.383 270 S HA -0.026 4.444 4.470 0.000 0.000 0.227 270 S C 1.844 176.366 174.600 -0.130 0.000 1.026 270 S CA 0.868 59.175 58.200 0.178 0.000 0.981 270 S CB -0.597 62.818 63.200 0.359 0.000 0.818 270 S HN 0.306 nan 8.310 nan 0.000 0.472 271 L N 1.894 123.015 121.223 -0.170 0.000 2.093 271 L HA 0.106 4.446 4.340 0.000 0.000 0.208 271 L C 2.521 179.258 176.870 -0.221 0.000 1.085 271 L CA 1.892 56.489 54.840 -0.404 0.000 0.755 271 L CB -0.733 41.194 42.059 -0.220 0.000 0.904 271 L HN 0.352 nan 8.230 nan 0.000 0.435 272 K N -1.031 119.328 120.400 -0.069 0.000 2.057 272 K HA -0.138 4.182 4.320 0.000 0.000 0.207 272 K C 1.868 178.509 176.600 0.068 0.000 1.049 272 K CA 1.844 58.129 56.287 -0.004 0.000 0.931 272 K CB -0.104 32.404 32.500 0.012 0.000 0.714 272 K HN 0.287 nan 8.250 nan 0.000 0.440 273 V N 1.353 121.332 119.914 0.107 0.000 2.343 273 V HA -0.247 3.873 4.120 0.000 0.000 0.247 273 V C 2.473 178.731 176.094 0.273 0.000 1.051 273 V CA 1.988 64.461 62.300 0.288 0.000 1.036 273 V CB -0.769 31.299 31.823 0.409 0.000 0.654 273 V HN 0.490 nan 8.190 nan 0.000 0.451 274 A N -0.284 122.504 122.820 -0.054 0.000 1.902 274 A HA -0.235 4.085 4.320 0.000 0.000 0.217 274 A C 2.182 179.712 177.584 -0.090 0.000 1.181 274 A CA 1.862 53.775 52.037 -0.207 0.000 0.623 274 A CB -0.450 18.105 19.000 -0.741 0.000 0.818 274 A HN 0.622 nan 8.150 nan 0.000 0.443 275 E N -1.621 118.531 120.200 -0.079 0.000 2.077 275 E HA -0.232 4.119 4.350 0.000 0.000 0.193 275 E C 1.732 178.361 176.600 0.048 0.000 0.989 275 E CA 1.295 57.671 56.400 -0.039 0.000 0.800 275 E CB -0.270 29.410 29.700 -0.033 0.000 0.746 275 E HN 0.854 nan 8.360 nan 0.000 0.452 276 W N 1.588 122.868 121.300 -0.033 0.000 2.335 276 W HA -0.195 4.465 4.660 0.000 0.000 0.311 276 W C 1.686 178.222 176.519 0.029 0.000 1.213 276 W CA 1.436 58.789 57.345 0.013 0.000 1.274 276 W CB -0.372 29.116 29.460 0.047 0.000 1.148 276 W HN -0.037 nan 8.180 nan 0.000 0.498 277 L N 0.692 121.801 121.223 -0.190 0.000 2.083 277 L HA -0.186 4.154 4.340 0.000 0.000 0.209 277 L C 2.690 179.382 176.870 -0.296 0.000 1.083 277 L CA 1.445 56.032 54.840 -0.423 0.000 0.752 277 L CB -1.333 40.559 42.059 -0.279 0.000 0.899 277 L HN 0.128 nan 8.230 nan 0.000 0.433 278 A N -0.769 121.952 122.820 -0.164 0.000 2.121 278 A HA -0.193 4.127 4.320 0.000 0.000 0.218 278 A C 2.060 179.555 177.584 -0.148 0.000 1.154 278 A CA 1.588 53.551 52.037 -0.123 0.000 0.679 278 A CB -0.249 18.694 19.000 -0.095 0.000 0.795 278 A HN 0.341 nan 8.150 nan 0.000 0.458 279 E N -1.413 118.669 120.200 -0.196 0.000 2.498 279 E HA 0.134 4.484 4.350 0.000 0.000 0.203 279 E C 0.086 176.512 176.600 -0.289 0.000 1.013 279 E CA -0.189 56.095 56.400 -0.193 0.000 0.927 279 E CB -0.175 29.441 29.700 -0.141 0.000 1.012 279 E HN 0.721 nan 8.360 nan 0.000 0.482 280 H N -0.188 118.590 119.070 -0.486 0.000 2.722 280 H HA 0.102 4.659 4.556 0.000 0.000 0.328 280 H C -1.690 173.365 175.328 -0.455 0.000 1.067 280 H CA -1.577 54.104 56.048 -0.612 0.000 1.447 280 H CB 1.416 30.574 29.762 -1.007 0.000 1.469 280 H HN -0.051 nan 8.280 nan 0.000 0.544 281 P HA -0.154 nan 4.420 nan 0.000 0.221 281 P C 0.368 177.554 177.300 -0.190 0.000 1.145 281 P CA 1.387 64.289 63.100 -0.329 0.000 0.795 281 P CB 0.251 31.742 31.700 -0.348 0.000 0.775 282 Q N -1.388 118.343 119.800 -0.114 0.000 2.280 282 Q HA 0.146 4.486 4.340 0.000 0.000 0.201 282 Q C -0.327 175.607 176.000 -0.111 0.000 0.890 282 Q CA -0.029 55.690 55.803 -0.141 0.000 0.947 282 Q CB 0.613 29.208 28.738 -0.238 0.000 1.081 282 Q HN 0.083 nan 8.270 nan 0.000 0.502 283 V N 0.287 120.127 119.914 -0.123 0.000 2.495 283 V HA 0.354 4.474 4.120 0.000 0.000 0.298 283 V C 0.433 176.520 176.094 -0.012 0.000 1.031 283 V CA -0.153 62.132 62.300 -0.025 0.000 0.871 283 V CB 1.477 33.225 31.823 -0.125 0.000 0.988 283 V HN 0.198 nan 8.190 nan 0.000 0.432 284 A N 4.914 127.757 122.820 0.039 0.000 1.903 284 A HA 0.312 4.632 4.320 0.000 0.000 0.213 284 A C 1.071 178.664 177.584 0.014 0.000 1.185 284 A CA 0.836 52.884 52.037 0.019 0.000 0.628 284 A CB 0.181 19.201 19.000 0.033 0.000 0.830 284 A HN 0.741 nan 8.150 nan 0.000 0.446 285 R N -2.272 118.250 120.500 0.037 0.000 2.692 285 R HA 0.535 4.875 4.340 0.000 0.000 0.269 285 R C -2.433 173.915 176.300 0.080 0.000 1.030 285 R CA -0.437 55.678 56.100 0.025 0.000 0.882 285 R CB 1.631 31.931 30.300 0.001 0.000 1.250 285 R HN 0.037 nan 8.270 nan 0.000 0.465 286 V N 2.393 122.350 119.914 0.073 0.000 2.588 286 V HA 0.407 4.527 4.120 0.000 0.000 0.304 286 V C -0.899 175.259 176.094 0.106 0.000 1.042 286 V CA -0.919 61.482 62.300 0.168 0.000 0.877 286 V CB 1.983 33.897 31.823 0.151 0.000 0.996 286 V HN 0.819 nan 8.190 nan 0.000 0.425 287 N N 2.776 121.565 118.700 0.148 0.000 2.817 287 N HA 0.425 5.165 4.740 0.000 0.000 0.234 287 N C -0.877 174.705 175.510 0.120 0.000 1.066 287 N CA -0.397 52.681 53.050 0.046 0.000 0.926 287 N CB 0.450 38.908 38.487 -0.049 0.000 1.176 287 N HN 0.827 nan 8.380 nan 0.000 0.506 288 H N 1.473 120.496 119.070 -0.077 0.000 2.823 288 H HA 0.252 4.808 4.556 0.000 0.000 0.332 288 H C -2.025 173.090 175.328 -0.355 0.000 0.980 288 H CA -2.270 53.659 56.048 -0.198 0.000 1.286 288 H CB 1.810 31.313 29.762 -0.431 0.000 1.541 288 H HN 0.230 nan 8.280 nan 0.000 0.521 289 P HA -0.215 nan 4.420 nan 0.000 0.217 289 P C 0.835 177.724 177.300 -0.684 0.000 1.148 289 P CA 1.898 64.662 63.100 -0.561 0.000 0.834 289 P CB 0.227 31.327 31.700 -1.001 0.000 0.783 290 A N -1.825 120.553 122.820 -0.738 0.000 2.169 290 A HA 0.034 4.354 4.320 0.000 0.000 0.212 290 A C 0.960 178.237 177.584 -0.512 0.000 1.153 290 A CA 0.144 51.500 52.037 -1.135 0.000 0.756 290 A CB -0.934 17.439 19.000 -1.045 0.000 0.813 290 A HN 0.164 nan 8.150 nan 0.000 0.471 291 L N 1.187 122.136 121.223 -0.456 0.000 2.281 291 L HA 0.420 4.760 4.340 0.000 0.000 0.285 291 L C -2.595 173.837 176.870 -0.730 0.000 1.074 291 L CA -2.248 52.302 54.840 -0.483 0.000 0.817 291 L CB 0.750 42.598 42.059 -0.352 0.000 1.168 291 L HN -0.109 nan 8.230 nan 0.000 0.434 292 P HA 0.129 nan 4.420 nan 0.000 0.260 292 P C 0.640 177.718 177.300 -0.370 0.000 1.172 292 P CA 1.216 63.867 63.100 -0.749 0.000 0.760 292 P CB 0.534 32.026 31.700 -0.347 0.000 0.773 293 G N 1.785 110.444 108.800 -0.235 0.000 2.234 293 G HA2 -0.256 3.704 3.960 0.000 0.000 0.235 293 G HA3 -0.256 3.704 3.960 0.000 0.000 0.235 293 G C 0.595 175.445 174.900 -0.084 0.000 0.997 293 G CA 0.184 45.216 45.100 -0.112 0.000 0.623 293 G HN 0.749 nan 8.290 nan 0.000 0.514 294 S N 0.809 116.443 115.700 -0.109 0.000 2.572 294 S HA 0.439 4.909 4.470 0.000 0.000 0.279 294 S C 0.764 175.346 174.600 -0.030 0.000 1.341 294 S CA -0.051 58.108 58.200 -0.069 0.000 1.043 294 S CB 0.343 63.486 63.200 -0.096 0.000 0.887 294 S HN 0.367 nan 8.310 nan 0.000 0.516 295 K N 2.506 122.886 120.400 -0.033 0.000 2.430 295 K HA 0.183 4.504 4.320 0.000 0.000 0.280 295 K C 1.219 177.815 176.600 -0.007 0.000 1.063 295 K CA 0.856 57.137 56.287 -0.010 0.000 1.071 295 K CB -0.183 32.318 32.500 0.001 0.000 0.899 295 K HN 0.963 nan 8.250 nan 0.000 0.473 296 G N 1.993 110.793 108.800 -0.001 0.000 2.159 296 G HA2 -0.333 3.627 3.960 0.000 0.000 0.256 296 G HA3 -0.333 3.627 3.960 0.000 0.000 0.256 296 G C 0.819 175.665 174.900 -0.091 0.000 0.977 296 G CA 0.506 45.610 45.100 0.006 0.000 0.652 296 G HN 0.934 nan 8.290 nan 0.000 0.531 297 H N 0.665 119.648 119.070 -0.146 0.000 2.390 297 H HA -0.097 4.460 4.556 0.000 0.000 0.298 297 H C 2.229 177.547 175.328 -0.015 0.000 1.106 297 H CA 1.895 57.903 56.048 -0.066 0.000 1.297 297 H CB 0.167 29.880 29.762 -0.081 0.000 1.375 297 H HN 0.487 nan 8.280 nan 0.000 0.509 298 E N 0.368 120.364 120.200 -0.339 0.000 2.118 298 E HA -0.154 4.196 4.350 0.000 0.000 0.195 298 E C 2.206 178.622 176.600 -0.306 0.000 0.992 298 E CA 0.853 57.014 56.400 -0.399 0.000 0.804 298 E CB -0.498 28.921 29.700 -0.469 0.000 0.741 298 E HN 0.515 nan 8.360 nan 0.000 0.458 299 F N -0.957 119.010 119.950 0.028 0.000 2.163 299 F HA -0.076 4.451 4.527 0.000 0.000 0.297 299 F C 2.335 178.191 175.800 0.093 0.000 1.094 299 F CA 0.214 58.257 58.000 0.072 0.000 1.290 299 F CB -1.266 37.784 39.000 0.085 0.000 1.017 299 F HN 0.142 nan 8.300 nan 0.000 0.483 300 W N 2.010 123.264 121.300 -0.078 0.000 2.335 300 W HA -0.197 4.463 4.660 0.000 0.000 0.311 300 W C 2.523 179.016 176.519 -0.044 0.000 1.213 300 W CA 2.273 59.453 57.345 -0.276 0.000 1.274 300 W CB -0.324 28.800 29.460 -0.559 0.000 1.148 300 W HN -0.071 nan 8.180 nan 0.000 0.498 301 K N 0.374 120.686 120.400 -0.146 0.000 2.097 301 K HA -0.227 4.093 4.320 0.000 0.000 0.206 301 K C 2.394 178.877 176.600 -0.196 0.000 1.049 301 K CA 1.602 57.706 56.287 -0.305 0.000 0.933 301 K CB -0.367 32.018 32.500 -0.192 0.000 0.717 301 K HN 0.166 nan 8.250 nan 0.000 0.442 302 R N -0.051 120.433 120.500 -0.026 0.000 2.093 302 R HA -0.075 4.265 4.340 0.000 0.000 0.224 302 R C 0.695 177.092 176.300 0.161 0.000 1.101 302 R CA 1.702 57.853 56.100 0.085 0.000 0.979 302 R CB 0.218 30.620 30.300 0.171 0.000 0.877 302 R HN 0.175 nan 8.270 nan 0.000 0.441 303 D N -1.220 119.327 120.400 0.245 0.000 2.423 303 D HA 0.079 4.719 4.640 0.000 0.000 0.208 303 D C -0.368 176.126 176.300 0.323 0.000 1.068 303 D CA 0.348 54.573 54.000 0.375 0.000 0.860 303 D CB 0.362 41.364 40.800 0.337 0.000 0.992 303 D HN -0.016 nan 8.370 nan 0.000 0.504 304 F N 0.733 120.613 119.950 -0.117 0.000 2.440 304 F HA 0.256 4.783 4.527 0.000 0.000 0.328 304 F C 1.678 177.348 175.800 -0.215 0.000 1.070 304 F CA -0.803 57.115 58.000 -0.136 0.000 1.011 304 F CB 1.468 40.230 39.000 -0.398 0.000 1.226 304 F HN -0.322 nan 8.300 nan 0.000 0.491 305 T N -1.716 112.915 114.554 0.129 0.000 3.134 305 T HA 0.630 4.980 4.350 0.000 0.000 0.260 305 T C 0.319 175.121 174.700 0.171 0.000 1.027 305 T CA 0.101 62.251 62.100 0.083 0.000 0.913 305 T CB -0.450 68.467 68.868 0.082 0.000 1.046 305 T HN 0.908 nan 8.240 nan 0.000 0.553 306 G N 0.147 109.119 108.800 0.286 0.000 2.320 306 G HA2 0.474 4.434 3.960 0.000 0.000 0.296 306 G HA3 0.474 4.434 3.960 0.000 0.000 0.296 306 G C -1.766 173.532 174.900 0.662 0.000 1.306 306 G CA -0.314 45.075 45.100 0.483 0.000 0.836 306 G HN 0.363 nan 8.290 nan 0.000 0.517 307 S N -1.390 114.501 115.700 0.318 0.000 2.599 307 S HA 0.836 5.306 4.470 0.000 0.000 0.294 307 S C 0.608 175.014 174.600 -0.323 0.000 1.094 307 S CA 0.606 58.819 58.200 0.022 0.000 0.931 307 S CB 1.544 64.508 63.200 -0.393 0.000 1.093 307 S HN 1.880 nan 8.310 nan 0.000 0.488 308 S N 2.004 117.159 115.700 -0.907 0.000 2.505 308 S HA 0.679 5.149 4.470 0.000 0.000 0.273 308 S C 0.910 175.297 174.600 -0.356 0.000 1.123 308 S CA -0.031 57.682 58.200 -0.812 0.000 1.006 308 S CB 0.341 62.733 63.200 -1.348 0.000 1.243 308 S HN 1.175 nan 8.310 nan 0.000 0.498 309 G N -0.728 107.983 108.800 -0.148 0.000 3.377 309 G HA2 0.402 4.362 3.960 0.000 0.000 0.257 309 G HA3 0.402 4.362 3.960 0.000 0.000 0.257 309 G C -0.451 174.552 174.900 0.172 0.000 1.038 309 G CA -0.159 45.000 45.100 0.098 0.000 0.809 309 G HN 0.491 nan 8.290 nan 0.000 0.526 310 L N 2.093 123.431 121.223 0.192 0.000 2.275 310 L HA 0.779 5.119 4.340 0.000 0.000 0.288 310 L C -0.533 176.504 176.870 0.278 0.000 1.046 310 L CA -0.830 54.114 54.840 0.174 0.000 0.805 310 L CB 0.518 42.470 42.059 -0.178 0.000 1.193 310 L HN 0.194 nan 8.230 nan 0.000 0.426 311 F N 1.969 121.873 119.950 -0.077 0.000 2.985 311 F HA 0.879 5.406 4.527 0.000 0.000 0.322 311 F C -1.035 174.718 175.800 -0.078 0.000 1.187 311 F CA -0.371 57.540 58.000 -0.149 0.000 0.910 311 F CB 0.858 39.706 39.000 -0.254 0.000 1.411 311 F HN 0.478 nan 8.300 nan 0.000 0.492 312 S N 0.306 115.915 115.700 -0.151 0.000 2.607 312 S HA 0.907 5.377 4.470 0.000 0.000 0.273 312 S C -1.435 173.176 174.600 0.019 0.000 1.148 312 S CA -0.550 57.487 58.200 -0.273 0.000 0.833 312 S CB 2.278 65.305 63.200 -0.287 0.000 1.130 312 S HN 1.595 nan 8.310 nan 0.000 0.470 313 F N -1.239 118.596 119.950 -0.191 0.000 2.662 313 F HA 0.870 5.398 4.527 0.000 0.000 0.312 313 F C -1.803 173.891 175.800 -0.177 0.000 1.113 313 F CA -1.323 56.617 58.000 -0.100 0.000 0.951 313 F CB 1.039 40.050 39.000 0.018 0.000 1.344 313 F HN 0.455 nan 8.300 nan 0.000 0.462 314 V N 3.363 123.254 119.914 -0.037 0.000 2.384 314 V HA 0.388 4.508 4.120 0.000 0.000 0.287 314 V C 0.102 176.233 176.094 0.063 0.000 1.020 314 V CA -0.769 61.433 62.300 -0.164 0.000 0.850 314 V CB 1.332 33.019 31.823 -0.226 0.000 0.987 314 V HN 0.751 nan 8.190 nan 0.000 0.436 315 L N 4.078 125.307 121.223 0.009 0.000 2.467 315 L HA 0.247 4.588 4.340 0.000 0.000 0.270 315 L C 1.660 178.557 176.870 0.045 0.000 1.205 315 L CA 0.003 54.895 54.840 0.087 0.000 0.828 315 L CB 0.407 42.466 42.059 -0.000 0.000 1.101 315 L HN 0.654 nan 8.230 nan 0.000 0.479 316 K N 1.094 121.517 120.400 0.038 0.000 2.097 316 K HA -0.110 4.210 4.320 0.000 0.000 0.205 316 K C 0.367 176.972 176.600 0.008 0.000 1.050 316 K CA 1.190 57.486 56.287 0.015 0.000 0.938 316 K CB 0.025 32.521 32.500 -0.006 0.000 0.718 316 K HN 0.520 nan 8.250 nan 0.000 0.442 317 K N 1.297 121.698 120.400 0.000 0.000 2.087 317 K HA 0.191 4.512 4.320 0.000 0.000 0.255 317 K C -0.678 175.910 176.600 -0.020 0.000 0.988 317 K CA -0.765 55.516 56.287 -0.010 0.000 0.915 317 K CB 1.385 33.875 32.500 -0.015 0.000 1.043 317 K HN -0.291 nan 8.250 nan 0.000 0.457 318 K N 3.479 123.867 120.400 -0.021 0.000 2.263 318 K HA 0.167 4.488 4.320 0.000 0.000 0.282 318 K C -0.630 175.947 176.600 -0.039 0.000 1.089 318 K CA -0.431 55.837 56.287 -0.031 0.000 0.907 318 K CB 0.257 32.738 32.500 -0.033 0.000 1.148 318 K HN 0.559 nan 8.250 nan 0.000 0.470 319 L N 4.282 125.474 121.223 -0.052 0.000 2.456 319 L HA 0.041 4.381 4.340 0.000 0.000 0.272 319 L C 0.677 177.532 176.870 -0.025 0.000 1.189 319 L CA -0.462 54.351 54.840 -0.044 0.000 0.846 319 L CB 0.168 42.190 42.059 -0.063 0.000 1.111 319 L HN 0.785 nan 8.230 nan 0.000 0.475 320 N N 1.741 120.434 118.700 -0.011 0.000 2.413 320 N HA 0.085 4.825 4.740 0.000 0.000 0.266 320 N C 0.461 175.979 175.510 0.012 0.000 1.238 320 N CA -0.616 52.433 53.050 -0.002 0.000 0.972 320 N CB 0.248 38.735 38.487 0.000 0.000 1.210 320 N HN 0.359 nan 8.380 nan 0.000 0.547 321 N N -0.033 118.678 118.700 0.018 0.000 2.094 321 N HA -0.228 4.512 4.740 0.000 0.000 0.191 321 N C 1.144 176.675 175.510 0.035 0.000 1.023 321 N CA 1.227 54.295 53.050 0.030 0.000 0.857 321 N CB -0.283 38.221 38.487 0.029 0.000 1.013 321 N HN 0.823 nan 8.380 nan 0.000 0.426 322 E N 1.178 121.395 120.200 0.029 0.000 2.051 322 E HA -0.184 4.167 4.350 0.000 0.000 0.192 322 E C 1.482 178.108 176.600 0.043 0.000 0.991 322 E CA 1.113 57.532 56.400 0.032 0.000 0.799 322 E CB 0.065 29.780 29.700 0.025 0.000 0.748 322 E HN 0.398 nan 8.360 nan 0.000 0.449 323 E N 0.760 120.983 120.200 0.039 0.000 2.058 323 E HA -0.200 4.150 4.350 0.000 0.000 0.194 323 E C 2.365 179.015 176.600 0.083 0.000 0.997 323 E CA 1.032 57.462 56.400 0.049 0.000 0.801 323 E CB -0.175 29.537 29.700 0.020 0.000 0.746 323 E HN 0.317 nan 8.360 nan 0.000 0.450 324 L N 0.541 121.806 121.223 0.069 0.000 2.021 324 L HA -0.303 4.037 4.340 0.000 0.000 0.215 324 L C 2.513 179.471 176.870 0.147 0.000 1.074 324 L CA 1.465 56.369 54.840 0.108 0.000 0.760 324 L CB -0.439 41.664 42.059 0.074 0.000 0.889 324 L HN 0.208 nan 8.230 nan 0.000 0.433 325 A N -0.447 122.432 122.820 0.099 0.000 1.873 325 A HA -0.254 4.066 4.320 0.000 0.000 0.215 325 A C 1.975 179.613 177.584 0.090 0.000 1.186 325 A CA 1.949 54.036 52.037 0.084 0.000 0.616 325 A CB -0.689 18.345 19.000 0.056 0.000 0.823 325 A HN 0.489 nan 8.150 nan 0.000 0.442 326 N N -1.501 117.254 118.700 0.091 0.000 2.166 326 N HA -0.189 4.552 4.740 0.000 0.000 0.186 326 N C 1.519 177.088 175.510 0.098 0.000 1.019 326 N CA 1.796 54.892 53.050 0.076 0.000 0.856 326 N CB -0.456 38.072 38.487 0.070 0.000 0.993 326 N HN 0.534 nan 8.380 nan 0.000 0.426 327 Y N 0.823 121.130 120.300 0.012 0.000 2.084 327 Y HA -0.035 4.516 4.550 0.000 0.000 0.279 327 Y C 2.037 178.016 175.900 0.132 0.000 1.119 327 Y CA 1.665 59.779 58.100 0.023 0.000 1.101 327 Y CB -0.614 37.886 38.460 0.065 0.000 0.989 327 Y HN 0.052 nan 8.280 nan 0.000 0.484 328 L N -0.229 121.101 121.223 0.180 0.000 2.109 328 L HA -0.161 4.179 4.340 0.000 0.000 0.207 328 L C 1.718 178.678 176.870 0.150 0.000 1.086 328 L CA 1.294 56.228 54.840 0.157 0.000 0.760 328 L CB -0.535 41.589 42.059 0.108 0.000 0.910 328 L HN 0.172 nan 8.230 nan 0.000 0.437 329 D N -0.222 120.230 120.400 0.087 0.000 2.348 329 D HA -0.094 4.546 4.640 0.000 0.000 0.216 329 D C 1.177 177.502 176.300 0.043 0.000 0.970 329 D CA 0.778 54.813 54.000 0.060 0.000 0.889 329 D CB -0.140 40.684 40.800 0.041 0.000 0.912 329 D HN 0.313 nan 8.370 nan 0.000 0.524 330 N N -0.138 118.559 118.700 -0.005 0.000 2.234 330 N HA 0.045 4.785 4.740 0.000 0.000 0.227 330 N C -0.247 175.181 175.510 -0.137 0.000 1.151 330 N CA -0.200 52.807 53.050 -0.073 0.000 0.865 330 N CB 0.447 38.867 38.487 -0.111 0.000 1.066 330 N HN 0.077 nan 8.380 nan 0.000 0.515 331 F N 0.851 120.754 119.950 -0.079 0.000 2.459 331 F HA 0.061 4.589 4.527 0.000 0.000 0.346 331 F C 1.842 177.643 175.800 0.002 0.000 1.128 331 F CA 0.281 58.254 58.000 -0.045 0.000 1.268 331 F CB 1.036 40.015 39.000 -0.035 0.000 1.161 331 F HN -0.084 nan 8.300 nan 0.000 0.583 332 S N 1.789 117.609 115.700 0.199 0.000 2.492 332 S HA 0.197 4.668 4.470 0.000 0.000 0.218 332 S C 1.469 176.138 174.600 0.115 0.000 1.016 332 S CA 0.171 58.439 58.200 0.114 0.000 0.916 332 S CB 0.208 63.448 63.200 0.067 0.000 0.791 332 S HN 0.558 nan 8.310 nan 0.000 0.513 333 L N -1.190 120.136 121.223 0.171 0.000 2.663 333 L HA 0.415 4.755 4.340 0.000 0.000 0.218 333 L C -0.506 176.342 176.870 -0.037 0.000 1.043 333 L CA 0.161 55.023 54.840 0.036 0.000 0.876 333 L CB 0.113 42.152 42.059 -0.035 0.000 1.263 333 L HN 0.165 nan 8.230 nan 0.000 0.486 334 F N 0.965 120.921 119.950 0.011 0.000 2.484 334 F HA 0.154 4.681 4.527 0.000 0.000 0.360 334 F C 0.756 176.482 175.800 -0.123 0.000 1.101 334 F CA 0.262 58.176 58.000 -0.143 0.000 1.251 334 F CB 0.986 39.705 39.000 -0.469 0.000 1.132 334 F HN -0.142 nan 8.300 nan 0.000 0.570 335 S N 3.623 119.353 115.700 0.050 0.000 2.578 335 S HA 0.548 5.018 4.470 0.000 0.000 0.301 335 S C -0.303 174.274 174.600 -0.038 0.000 1.091 335 S CA -0.873 57.331 58.200 0.007 0.000 1.032 335 S CB 1.451 64.646 63.200 -0.007 0.000 1.064 335 S HN 0.453 nan 8.310 nan 0.000 0.508 336 M N 2.720 122.284 119.600 -0.060 0.000 2.146 336 M HA 0.592 5.072 4.480 0.000 0.000 0.357 336 M C -0.090 176.135 176.300 -0.126 0.000 1.261 336 M CA 0.013 55.246 55.300 -0.112 0.000 1.106 336 M CB 0.751 33.288 32.600 -0.105 0.000 1.612 336 M HN 0.832 nan 8.290 nan 0.000 0.470 337 A N 3.058 125.767 122.820 -0.186 0.000 2.569 337 A HA 0.622 4.943 4.320 0.000 0.000 0.292 337 A C -2.028 175.418 177.584 -0.231 0.000 1.032 337 A CA -0.819 51.108 52.037 -0.182 0.000 0.669 337 A CB 0.781 19.739 19.000 -0.069 0.000 1.290 337 A HN 0.637 nan 8.150 nan 0.000 0.422 338 Y N 0.930 121.243 120.300 0.022 0.000 2.340 338 Y HA 0.678 5.229 4.550 0.001 0.000 0.327 338 Y C 1.509 177.424 175.900 0.025 0.000 1.321 338 Y CA 1.064 59.197 58.100 0.054 0.000 1.433 338 Y CB 1.006 39.501 38.460 0.058 0.000 1.373 338 Y HN 1.610 nan 8.280 nan 0.000 0.538 339 S N -0.152 115.691 115.700 0.239 0.000 3.756 339 S HA -0.130 4.340 4.470 0.000 0.000 0.640 339 S C -1.217 173.399 174.600 0.027 0.000 2.059 339 S CA 0.588 58.758 58.200 -0.050 0.000 2.224 339 S CB -0.827 62.261 63.200 -0.187 0.000 0.327 339 S HN 0.991 nan 8.310 nan 0.000 1.789 340 W N -2.458 118.639 121.300 -0.338 0.000 2.804 340 W HA 0.469 5.130 4.660 0.001 0.000 0.420 340 W C 0.680 176.661 176.519 -0.897 0.000 1.049 340 W CA -0.174 56.792 57.345 -0.633 0.000 1.133 340 W CB 0.022 29.200 29.460 -0.470 0.000 1.478 340 W HN 2.269 nan 8.180 nan 0.000 0.581 341 G N -0.074 107.978 108.800 -1.247 0.000 2.141 341 G HA2 0.116 4.077 3.960 0.000 0.000 0.242 341 G HA3 0.116 4.077 3.960 0.000 0.000 0.242 341 G C 0.156 174.555 174.900 -0.836 0.000 0.982 341 G CA 0.546 44.730 45.100 -1.528 0.000 0.662 341 G HN 1.294 nan 8.290 nan 0.000 0.527 342 G N -0.836 107.611 108.800 -0.588 0.000 2.702 342 G HA2 0.623 4.584 3.960 0.000 0.000 0.254 342 G HA3 0.623 4.584 3.960 0.000 0.000 0.254 342 G C 0.634 175.534 174.900 0.000 0.000 1.380 342 G CA 0.048 44.959 45.100 -0.315 0.000 1.042 342 G HN 0.791 nan 8.290 nan 0.000 0.557 343 Y N -1.002 119.322 120.300 0.040 0.000 2.523 343 Y HA 0.303 4.853 4.550 0.000 0.000 0.279 343 Y C 0.913 176.880 175.900 0.112 0.000 1.139 343 Y CA -0.017 58.132 58.100 0.081 0.000 1.296 343 Y CB -0.130 38.300 38.460 -0.051 0.000 1.045 343 Y HN 0.369 nan 8.280 nan 0.000 0.538 344 E N 1.283 121.439 120.200 -0.073 0.000 2.222 344 E HA 0.406 4.756 4.350 0.000 0.000 0.267 344 E C -1.150 175.494 176.600 0.072 0.000 0.963 344 E CA -0.808 55.596 56.400 0.006 0.000 0.837 344 E CB 1.901 31.528 29.700 -0.121 0.000 1.183 344 E HN 0.069 nan 8.360 nan 0.000 0.403 345 S N 1.215 116.884 115.700 -0.052 0.000 2.554 345 S HA 0.556 5.026 4.470 0.000 0.000 0.278 345 S C -0.034 174.564 174.600 -0.004 0.000 1.242 345 S CA -0.621 57.512 58.200 -0.112 0.000 1.051 345 S CB 0.420 63.202 63.200 -0.696 0.000 0.986 345 S HN 0.383 nan 8.310 nan 0.000 0.502 346 L N 2.766 124.121 121.223 0.220 0.000 2.350 346 L HA 0.704 5.045 4.340 0.000 0.000 0.260 346 L C -0.798 176.180 176.870 0.180 0.000 1.015 346 L CA -0.740 54.204 54.840 0.174 0.000 0.821 346 L CB 1.848 43.966 42.059 0.098 0.000 1.370 346 L HN 0.550 nan 8.230 nan 0.000 0.416 347 I N 1.735 122.284 120.570 -0.035 0.000 2.686 347 I HA 0.594 4.764 4.170 0.000 0.000 0.295 347 I C -1.665 174.323 176.117 -0.215 0.000 1.114 347 I CA -0.413 60.746 61.300 -0.235 0.000 1.038 347 I CB 2.190 39.844 38.000 -0.576 0.000 1.238 347 I HN 0.462 nan 8.210 nan 0.000 0.420 348 L N 6.161 127.257 121.223 -0.212 0.000 2.466 348 L HA 0.778 5.118 4.340 0.000 0.000 0.258 348 L C -0.908 175.872 176.870 -0.150 0.000 0.973 348 L CA -0.693 54.042 54.840 -0.174 0.000 0.826 348 L CB 2.126 44.091 42.059 -0.157 0.000 1.372 348 L HN 0.665 nan 8.230 nan 0.000 0.409 349 A N 1.872 124.641 122.820 -0.084 0.000 2.355 349 A HA 0.808 5.128 4.320 0.000 0.000 0.324 349 A C -1.151 176.450 177.584 0.028 0.000 1.117 349 A CA -0.645 51.358 52.037 -0.057 0.000 0.785 349 A CB 1.231 20.226 19.000 -0.008 0.000 1.254 349 A HN 0.716 nan 8.150 nan 0.000 0.453 350 N N 1.581 120.296 118.700 0.026 0.000 2.295 350 N HA 0.255 4.995 4.740 0.000 0.000 0.293 350 N C -1.168 174.353 175.510 0.019 0.000 1.040 350 N CA -0.531 52.619 53.050 0.166 0.000 0.840 350 N CB 1.969 40.544 38.487 0.147 0.000 1.468 350 N HN 0.646 nan 8.380 nan 0.000 0.478 351 Q N 1.312 120.957 119.800 -0.259 0.000 2.306 351 Q HA 0.254 4.594 4.340 0.000 0.000 0.241 351 Q C -1.408 174.444 176.000 -0.248 0.000 0.948 351 Q CA -1.345 54.218 55.803 -0.400 0.000 0.886 351 Q CB 0.965 29.275 28.738 -0.715 0.000 1.227 351 Q HN 0.332 nan 8.270 nan 0.000 0.457 352 P HA -0.186 nan 4.420 nan 0.000 0.216 352 P C 0.471 177.635 177.300 -0.227 0.000 1.150 352 P CA 1.417 64.380 63.100 -0.227 0.000 0.837 352 P CB 0.390 31.843 31.700 -0.411 0.000 0.786 353 E N -0.855 119.219 120.200 -0.211 0.000 2.085 353 E HA -0.222 4.128 4.350 0.000 0.000 0.194 353 E C 2.040 178.629 176.600 -0.017 0.000 0.994 353 E CA 1.341 57.667 56.400 -0.124 0.000 0.801 353 E CB -1.168 28.474 29.700 -0.096 0.000 0.743 353 E HN 0.546 nan 8.360 nan 0.000 0.453 354 H N -0.106 118.944 119.070 -0.034 0.000 2.321 354 H HA -0.090 4.466 4.556 0.000 0.000 0.300 354 H C 1.874 177.185 175.328 -0.029 0.000 1.087 354 H CA 0.844 56.878 56.048 -0.024 0.000 1.319 354 H CB 0.025 29.788 29.762 0.002 0.000 1.379 354 H HN 0.077 nan 8.280 nan 0.000 0.501 355 I N 1.083 121.723 120.570 0.116 0.000 2.252 355 I HA -0.173 3.997 4.170 0.000 0.000 0.245 355 I C 2.769 178.875 176.117 -0.019 0.000 1.102 355 I CA 0.979 62.322 61.300 0.072 0.000 1.385 355 I CB -1.393 36.713 38.000 0.177 0.000 1.064 355 I HN 0.259 nan 8.210 nan 0.000 0.414 356 A N 0.908 123.683 122.820 -0.075 0.000 2.032 356 A HA -0.118 4.202 4.320 0.000 0.000 0.221 356 A C 2.402 179.933 177.584 -0.089 0.000 1.165 356 A CA 1.892 53.866 52.037 -0.104 0.000 0.645 356 A CB -0.570 18.351 19.000 -0.131 0.000 0.807 356 A HN 0.442 nan 8.150 nan 0.000 0.453 357 A N -0.331 122.450 122.820 -0.065 0.000 2.178 357 A HA 0.317 4.637 4.320 0.000 0.000 0.211 357 A C 1.499 179.007 177.584 -0.126 0.000 1.157 357 A CA 0.901 52.889 52.037 -0.080 0.000 0.780 357 A CB -0.452 18.520 19.000 -0.046 0.000 0.828 357 A HN 1.014 nan 8.150 nan 0.000 0.476 358 I N -4.940 115.554 120.570 -0.126 0.000 3.707 358 I HA 0.442 4.612 4.170 0.000 0.000 0.330 358 I C -0.226 175.765 176.117 -0.210 0.000 1.572 358 I CA -0.438 60.752 61.300 -0.183 0.000 1.104 358 I CB 0.556 38.477 38.000 -0.132 0.000 1.240 358 I HN -0.167 nan 8.210 nan 0.000 0.475 359 R N 2.706 123.085 120.500 -0.201 0.000 2.868 359 R HA 0.426 4.766 4.340 0.000 0.000 0.289 359 R C -2.706 173.448 176.300 -0.244 0.000 1.443 359 R CA -1.746 54.238 56.100 -0.193 0.000 1.651 359 R CB 0.233 30.471 30.300 -0.103 0.000 1.242 359 R HN 0.162 nan 8.270 nan 0.000 0.621 360 P HA 0.004 nan 4.420 nan 0.000 0.265 360 P C -0.143 177.038 177.300 -0.197 0.000 1.193 360 P CA 0.293 63.108 63.100 -0.474 0.000 0.765 360 P CB 0.592 31.574 31.700 -1.197 0.000 0.823 361 Q N -0.992 118.776 119.800 -0.054 0.000 2.439 361 Q HA -0.185 4.155 4.340 0.000 0.000 0.247 361 Q C 0.638 176.662 176.000 0.041 0.000 0.899 361 Q CA 1.184 57.019 55.803 0.053 0.000 1.201 361 Q CB -2.171 26.663 28.738 0.161 0.000 1.608 361 Q HN 0.783 nan 8.270 nan 0.000 0.563 362 G N 0.408 109.201 108.800 -0.012 0.000 2.685 362 G HA2 0.634 4.594 3.960 0.000 0.000 0.298 362 G HA3 0.634 4.594 3.960 0.000 0.000 0.298 362 G C -0.969 173.919 174.900 -0.020 0.000 1.277 362 G CA -0.518 44.581 45.100 -0.002 0.000 0.986 362 G HN 0.122 nan 8.290 nan 0.000 0.487 363 E N 0.334 120.525 120.200 -0.014 0.000 2.246 363 E HA 0.406 4.756 4.350 0.000 0.000 0.266 363 E C -1.221 175.352 176.600 -0.046 0.000 0.880 363 E CA -0.927 55.453 56.400 -0.034 0.000 0.762 363 E CB 2.183 31.873 29.700 -0.017 0.000 1.180 363 E HN 0.203 nan 8.360 nan 0.000 0.416 364 I N 2.610 123.118 120.570 -0.103 0.000 2.836 364 I HA -0.033 4.137 4.170 0.000 0.000 0.285 364 I C 0.810 176.842 176.117 -0.141 0.000 1.174 364 I CA 0.542 61.743 61.300 -0.165 0.000 1.405 364 I CB 0.537 38.317 38.000 -0.367 0.000 1.385 364 I HN 0.588 nan 8.210 nan 0.000 0.594 365 D N 4.271 124.639 120.400 -0.053 0.000 2.650 365 D HA 0.115 4.755 4.640 0.000 0.000 0.265 365 D C -0.546 175.805 176.300 0.085 0.000 1.339 365 D CA -0.240 53.763 54.000 0.006 0.000 0.816 365 D CB -0.438 40.396 40.800 0.057 0.000 1.091 365 D HN 0.180 nan 8.370 nan 0.000 0.483 366 F N -1.157 118.773 119.950 -0.034 0.000 2.603 366 F HA 0.698 5.225 4.527 0.000 0.000 0.317 366 F C 0.661 176.434 175.800 -0.046 0.000 1.066 366 F CA -0.937 57.041 58.000 -0.037 0.000 0.941 366 F CB 1.503 40.478 39.000 -0.042 0.000 1.291 366 F HN -0.210 nan 8.300 nan 0.000 0.472 367 S N -0.930 114.827 115.700 0.095 0.000 2.604 367 S HA 0.444 4.914 4.470 0.000 0.000 0.235 367 S C 0.673 175.318 174.600 0.076 0.000 1.043 367 S CA 0.035 58.228 58.200 -0.012 0.000 0.997 367 S CB 0.095 63.272 63.200 -0.038 0.000 0.956 367 S HN 1.069 nan 8.310 nan 0.000 0.535 368 G N 1.369 110.276 108.800 0.179 0.000 2.580 368 G HA2 0.470 4.430 3.960 0.000 0.000 0.278 368 G HA3 0.470 4.430 3.960 0.000 0.000 0.278 368 G C -0.458 174.513 174.900 0.119 0.000 1.212 368 G CA -0.444 44.718 45.100 0.104 0.000 0.939 368 G HN 0.186 nan 8.290 nan 0.000 0.513 369 T N 0.379 114.931 114.554 -0.003 0.000 2.888 369 T HA 0.160 4.510 4.350 0.000 0.000 0.301 369 T C 0.314 174.923 174.700 -0.151 0.000 1.001 369 T CA 0.158 62.224 62.100 -0.056 0.000 1.147 369 T CB 0.701 69.503 68.868 -0.110 0.000 0.931 369 T HN 0.379 nan 8.240 nan 0.000 0.541 370 L N 5.314 126.436 121.223 -0.168 0.000 2.276 370 L HA 0.477 4.817 4.340 0.000 0.000 0.286 370 L C -0.812 175.810 176.870 -0.413 0.000 1.061 370 L CA -0.757 53.851 54.840 -0.387 0.000 0.807 370 L CB 0.329 42.109 42.059 -0.465 0.000 1.177 370 L HN 0.460 nan 8.230 nan 0.000 0.429 371 I N 5.902 126.049 120.570 -0.704 0.000 2.339 371 I HA 0.385 4.556 4.170 0.000 0.000 0.290 371 I C 0.055 175.784 176.117 -0.646 0.000 0.994 371 I CA -0.251 60.616 61.300 -0.723 0.000 1.191 371 I CB 1.316 38.676 38.000 -1.067 0.000 1.343 371 I HN 0.707 nan 8.210 nan 0.000 0.458 372 R N 6.928 127.184 120.500 -0.408 0.000 2.265 372 R HA 0.657 4.997 4.340 0.000 0.000 0.319 372 R C -1.335 174.765 176.300 -0.334 0.000 1.006 372 R CA -0.563 55.323 56.100 -0.357 0.000 0.880 372 R CB 1.038 31.194 30.300 -0.241 0.000 1.077 372 R HN 0.556 nan 8.270 nan 0.000 0.454 373 L N 3.968 124.942 121.223 -0.415 0.000 2.329 373 L HA 0.380 4.720 4.340 0.000 0.000 0.279 373 L C -0.075 176.738 176.870 -0.094 0.000 1.014 373 L CA -0.864 53.811 54.840 -0.275 0.000 0.814 373 L CB 1.726 43.555 42.059 -0.385 0.000 1.257 373 L HN 0.551 nan 8.230 nan 0.000 0.424 374 H N 4.897 123.987 119.070 0.033 0.000 2.504 374 H HA 0.347 4.903 4.556 0.000 0.000 0.322 374 H C -1.008 174.449 175.328 0.215 0.000 1.055 374 H CA -0.803 55.307 56.048 0.104 0.000 1.231 374 H CB 1.505 31.325 29.762 0.097 0.000 1.417 374 H HN 0.336 nan 8.280 nan 0.000 0.472 375 I N 5.666 126.038 120.570 -0.330 0.000 2.301 375 I HA 0.130 4.300 4.170 0.000 0.000 0.292 375 I C 1.320 177.328 176.117 -0.182 0.000 1.046 375 I CA 0.035 61.285 61.300 -0.084 0.000 1.282 375 I CB 0.523 38.639 38.000 0.193 0.000 1.409 375 I HN 0.691 nan 8.210 nan 0.000 0.484 376 G N 6.206 114.984 108.800 -0.037 0.000 2.714 376 G HA2 0.464 4.424 3.960 0.000 0.000 0.197 376 G HA3 0.464 4.424 3.960 0.000 0.000 0.197 376 G C 0.618 175.567 174.900 0.082 0.000 1.449 376 G CA -0.434 44.790 45.100 0.207 0.000 1.065 376 G HN 0.555 nan 8.290 nan 0.000 0.575 377 L N 0.121 121.378 121.223 0.057 0.000 2.667 377 L HA 0.273 4.613 4.340 0.000 0.000 0.232 377 L C 0.396 177.251 176.870 -0.026 0.000 1.138 377 L CA -0.084 54.734 54.840 -0.036 0.000 0.921 377 L CB -0.076 41.964 42.059 -0.031 0.000 1.180 377 L HN 0.324 nan 8.230 nan 0.000 0.487 378 E N 0.615 120.799 120.200 -0.026 0.000 2.409 378 E HA -0.046 4.304 4.350 0.000 0.000 0.257 378 E C 0.185 176.757 176.600 -0.048 0.000 1.150 378 E CA -0.057 56.316 56.400 -0.044 0.000 0.942 378 E CB 0.383 30.032 29.700 -0.086 0.000 0.979 378 E HN 0.024 nan 8.360 nan 0.000 0.447 379 D N 1.027 121.401 120.400 -0.043 0.000 2.487 379 D HA -0.098 4.543 4.640 0.000 0.000 0.243 379 D C 0.867 177.142 176.300 -0.041 0.000 1.154 379 D CA 0.004 53.981 54.000 -0.039 0.000 0.876 379 D CB 1.159 41.938 40.800 -0.035 0.000 1.161 379 D HN 0.260 nan 8.370 nan 0.000 0.478 380 V N 4.467 124.362 119.914 -0.032 0.000 2.490 380 V HA -0.207 3.913 4.120 0.000 0.000 0.250 380 V C 1.427 177.493 176.094 -0.046 0.000 1.061 380 V CA 1.807 64.095 62.300 -0.021 0.000 1.064 380 V CB -0.143 31.677 31.823 -0.005 0.000 0.670 380 V HN 0.570 nan 8.190 nan 0.000 0.461 381 D N -0.343 120.020 120.400 -0.061 0.000 2.183 381 D HA -0.119 4.521 4.640 0.000 0.000 0.203 381 D C 1.796 178.049 176.300 -0.078 0.000 0.969 381 D CA 1.260 55.206 54.000 -0.091 0.000 0.842 381 D CB -0.216 40.537 40.800 -0.077 0.000 0.957 381 D HN 0.479 nan 8.370 nan 0.000 0.484 382 D N 0.675 121.045 120.400 -0.050 0.000 2.117 382 D HA -0.082 4.558 4.640 0.000 0.000 0.197 382 D C 2.379 178.676 176.300 -0.005 0.000 0.987 382 D CA 0.436 54.417 54.000 -0.031 0.000 0.829 382 D CB -0.185 40.596 40.800 -0.033 0.000 0.961 382 D HN 0.236 nan 8.370 nan 0.000 0.460 383 L N 0.289 121.508 121.223 -0.007 0.000 2.044 383 L HA -0.078 4.262 4.340 0.000 0.000 0.205 383 L C 2.549 179.524 176.870 0.177 0.000 1.075 383 L CA 0.564 55.457 54.840 0.089 0.000 0.747 383 L CB -0.271 41.799 42.059 0.019 0.000 0.903 383 L HN 0.003 nan 8.230 nan 0.000 0.435 384 I N 0.163 120.711 120.570 -0.037 0.000 2.163 384 I HA -0.340 3.830 4.170 0.000 0.000 0.243 384 I C 2.856 178.813 176.117 -0.267 0.000 1.085 384 I CA 1.278 62.374 61.300 -0.339 0.000 1.347 384 I CB -0.522 37.082 38.000 -0.660 0.000 1.044 384 I HN 0.230 nan 8.210 nan 0.000 0.408 385 A N 0.357 123.097 122.820 -0.133 0.000 1.917 385 A HA -0.339 3.981 4.320 0.000 0.000 0.219 385 A C 2.014 179.621 177.584 0.039 0.000 1.182 385 A CA 2.557 54.569 52.037 -0.042 0.000 0.633 385 A CB -0.772 18.213 19.000 -0.024 0.000 0.819 385 A HN 0.436 nan 8.150 nan 0.000 0.448 386 D N -0.483 119.988 120.400 0.118 0.000 2.117 386 D HA -0.072 4.568 4.640 0.000 0.000 0.198 386 D C 1.891 178.314 176.300 0.204 0.000 0.982 386 D CA 1.090 55.215 54.000 0.208 0.000 0.828 386 D CB -0.205 40.856 40.800 0.435 0.000 0.967 386 D HN 0.420 nan 8.370 nan 0.000 0.464 387 L N 0.057 121.448 121.223 0.280 0.000 2.046 387 L HA -0.137 4.203 4.340 0.000 0.000 0.208 387 L C 2.134 179.084 176.870 0.132 0.000 1.077 387 L CA 1.277 56.231 54.840 0.190 0.000 0.747 387 L CB -0.360 41.840 42.059 0.235 0.000 0.896 387 L HN 0.024 nan 8.230 nan 0.000 0.432 388 D N -0.149 120.453 120.400 0.336 0.000 2.149 388 D HA -0.191 4.449 4.640 0.000 0.000 0.198 388 D C 2.147 178.605 176.300 0.263 0.000 0.990 388 D CA 1.338 55.636 54.000 0.496 0.000 0.839 388 D CB 0.122 41.167 40.800 0.408 0.000 0.948 388 D HN 0.283 nan 8.370 nan 0.000 0.460 389 A N -0.148 122.721 122.820 0.082 0.000 1.930 389 A HA 0.055 4.375 4.320 0.000 0.000 0.217 389 A C 2.348 179.867 177.584 -0.109 0.000 1.175 389 A CA 1.829 53.858 52.037 -0.013 0.000 0.627 389 A CB -1.141 17.813 19.000 -0.077 0.000 0.815 389 A HN 0.343 nan 8.150 nan 0.000 0.443 390 G N -1.013 107.605 108.800 -0.304 0.000 2.418 390 G HA2 -0.180 3.781 3.960 0.000 0.000 0.217 390 G HA3 -0.180 3.781 3.960 0.000 0.000 0.217 390 G C 1.298 176.275 174.900 0.129 0.000 1.158 390 G CA 1.122 45.984 45.100 -0.395 0.000 0.771 390 G HN 0.389 nan 8.290 nan 0.000 0.545 391 F N 1.876 121.953 119.950 0.212 0.000 2.171 391 F HA 0.050 4.577 4.527 0.000 0.000 0.300 391 F C 3.003 178.875 175.800 0.121 0.000 1.090 391 F CA 0.443 58.533 58.000 0.149 0.000 1.293 391 F CB -0.675 38.350 39.000 0.041 0.000 1.013 391 F HN 0.249 nan 8.300 nan 0.000 0.486 392 A N -0.012 122.984 122.820 0.293 0.000 1.978 392 A HA -0.195 4.125 4.320 0.000 0.000 0.220 392 A C 2.279 179.937 177.584 0.123 0.000 1.170 392 A CA 1.383 53.526 52.037 0.176 0.000 0.636 392 A CB -0.625 18.450 19.000 0.126 0.000 0.810 392 A HN 0.332 nan 8.150 nan 0.000 0.448 393 R N -0.619 119.949 120.500 0.113 0.000 2.307 393 R HA 0.074 4.414 4.340 0.000 0.000 0.199 393 R C 1.016 177.383 176.300 0.112 0.000 1.000 393 R CA 1.267 57.419 56.100 0.086 0.000 1.023 393 R CB -0.252 30.076 30.300 0.047 0.000 0.908 393 R HN 0.834 nan 8.270 nan 0.000 0.473 394 I N -3.698 116.954 120.570 0.137 0.000 4.102 394 I HA 0.200 4.370 4.170 0.000 0.000 0.325 394 I C 0.231 176.394 176.117 0.077 0.000 1.471 394 I CA -0.512 60.842 61.300 0.090 0.000 1.133 394 I CB 0.533 38.554 38.000 0.035 0.000 1.184 394 I HN -0.335 nan 8.210 nan 0.000 0.451 395 V N 0.000 119.969 119.914 0.092 0.000 2.409 395 V HA 0.000 4.120 4.120 0.000 0.000 0.244 395 V CA 0.000 62.342 62.300 0.069 0.000 1.235 395 V CB 0.000 31.865 31.823 0.070 0.000 1.184 395 V HN 0.000 nan 8.190 nan 0.000 0.556