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 1d0l_1_A DATA FIRST_RESID 40 DATA SEQUENCE MVEPQHNVMQ MGGDFANNPN AQQFIDKMVN KHGFDRQQLQ EILSQAKRLD DATA SEQUENCE SVLRLMDNQA PXXXXXXXXG PNGAWLRYRK KFITPDNVQN GVVFWNQYED DATA SEQUENCE ALNRAWQVYG VPPEIIVGII GVETRWGRVM GKTRILDALA TLSFNYPRRA DATA SEQUENCE EYFSGELETF LLMARDEQDD PLNLKGSFAG AMGYGQFMPS SYKQYAVDFS DATA SEQUENCE GDGHINLWDP VDAIGSVANY FKAHGWVKGD QVAVMANGQA PGLPNGFKTK DATA SEQUENCE YSISQLAAAG LTPQQPLGNH QQASLLRLDV GTGYQYWYGL PNFYTITRYN DATA SEQUENCE HSTHYAMAVW QLGQAVALAR VQ 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 40 M HA 0.000 nan 4.480 nan 0.000 0.227 40 M C 0.000 176.295 176.300 -0.009 0.000 1.140 40 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 40 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 41 V N 3.186 123.094 119.914 -0.010 0.000 2.488 41 V HA 0.603 4.731 4.120 0.012 0.000 0.277 41 V C -0.808 175.271 176.094 -0.026 0.000 1.046 41 V CA -0.094 62.196 62.300 -0.017 0.000 0.986 41 V CB 1.037 32.853 31.823 -0.012 0.000 0.989 41 V HN 0.706 nan 8.190 nan 0.000 0.475 42 E N 8.777 128.954 120.200 -0.038 0.000 2.376 42 E HA 0.318 4.675 4.350 0.012 0.000 0.236 42 E C -1.706 174.835 176.600 -0.099 0.000 0.962 42 E CA -1.669 54.699 56.400 -0.054 0.000 0.768 42 E CB 1.314 30.991 29.700 -0.038 0.000 1.236 42 E HN 0.700 nan 8.360 nan 0.000 0.431 43 P HA -0.168 nan 4.420 nan 0.000 0.216 43 P C -0.260 176.826 177.300 -0.357 0.000 1.153 43 P CA 0.716 63.615 63.100 -0.334 0.000 0.848 43 P CB 0.480 31.829 31.700 -0.585 0.000 0.787 44 Q N -1.572 118.063 119.800 -0.275 0.000 2.463 44 Q HA -0.197 4.151 4.340 0.012 0.000 0.299 44 Q C 0.869 176.797 176.000 -0.120 0.000 1.353 44 Q CA 0.183 55.901 55.803 -0.143 0.000 0.828 44 Q CB -2.019 26.673 28.738 -0.077 0.000 1.157 44 Q HN 0.570 nan 8.270 nan 0.000 0.436 45 H N 0.621 119.698 119.070 0.012 0.000 2.387 45 H HA -0.121 4.443 4.556 0.012 0.000 0.299 45 H C 2.018 177.353 175.328 0.012 0.000 1.099 45 H CA 1.810 57.865 56.048 0.012 0.000 1.315 45 H CB 0.041 29.809 29.762 0.010 0.000 1.380 45 H HN 0.686 nan 8.280 nan 0.000 0.513 46 N N 1.529 120.303 118.700 0.122 0.000 2.309 46 N HA -0.095 4.652 4.740 0.012 0.000 0.182 46 N C 0.721 176.258 175.510 0.046 0.000 1.018 46 N CA 0.331 53.424 53.050 0.072 0.000 0.876 46 N CB -0.807 37.712 38.487 0.054 0.000 0.972 46 N HN -0.001 nan 8.380 nan 0.000 0.434 47 V N 2.130 122.064 119.914 0.034 0.000 2.302 47 V HA 0.095 4.222 4.120 0.012 0.000 0.244 47 V C 1.060 177.173 176.094 0.031 0.000 1.160 47 V CA 0.155 62.470 62.300 0.024 0.000 1.127 47 V CB -0.132 31.699 31.823 0.012 0.000 1.253 47 V HN 0.265 nan 8.190 nan 0.000 0.496 48 M N 1.718 121.338 119.600 0.032 0.000 2.465 48 M HA 0.234 4.721 4.480 0.012 0.000 0.249 48 M C 0.659 176.975 176.300 0.026 0.000 1.130 48 M CA 0.411 55.731 55.300 0.033 0.000 1.067 48 M CB 0.034 32.652 32.600 0.031 0.000 1.394 48 M HN 0.538 nan 8.290 nan 0.000 0.483 49 Q N 1.757 121.571 119.800 0.024 0.000 2.341 49 Q HA 0.491 4.839 4.340 0.012 0.000 0.268 49 Q C -0.683 175.332 176.000 0.025 0.000 1.013 49 Q CA -0.065 55.750 55.803 0.021 0.000 0.798 49 Q CB 1.353 30.101 28.738 0.017 0.000 1.253 49 Q HN 0.382 nan 8.270 nan 0.000 0.457 50 M N 0.930 120.549 119.600 0.030 0.000 2.291 50 M HA 0.818 5.305 4.480 0.012 0.000 0.324 50 M C 0.429 176.752 176.300 0.038 0.000 1.148 50 M CA -0.537 54.787 55.300 0.040 0.000 1.104 50 M CB 1.050 33.682 32.600 0.054 0.000 1.483 50 M HN 0.477 nan 8.290 nan 0.000 0.467 51 G N -0.138 108.686 108.800 0.039 0.000 2.606 51 G HA2 0.750 4.717 3.960 0.012 0.000 0.262 51 G HA3 0.750 4.717 3.960 0.012 0.000 0.262 51 G C -0.064 174.860 174.900 0.041 0.000 1.394 51 G CA -0.592 44.526 45.100 0.030 0.000 1.044 51 G HN 1.377 nan 8.290 nan 0.000 0.553 52 G N -1.223 107.587 108.800 0.017 0.000 2.757 52 G HA2 -0.142 3.825 3.960 0.012 0.000 0.638 52 G HA3 -0.142 3.825 3.960 0.012 0.000 0.638 52 G C 0.292 175.158 174.900 -0.056 0.000 1.344 52 G CA 0.387 45.490 45.100 0.004 0.000 0.855 52 G HN 0.548 nan 8.290 nan 0.000 0.537 53 D N -0.453 119.846 120.400 -0.168 0.000 2.265 53 D HA -0.019 4.628 4.640 0.012 0.000 0.208 53 D C 1.807 177.801 176.300 -0.510 0.000 0.977 53 D CA 1.631 55.388 54.000 -0.405 0.000 0.871 53 D CB -0.146 40.261 40.800 -0.656 0.000 0.925 53 D HN 0.333 nan 8.370 nan 0.000 0.485 54 F N -0.147 119.815 119.950 0.020 0.000 2.639 54 F HA 0.439 4.973 4.527 0.011 0.000 0.302 54 F C 1.959 177.738 175.800 -0.035 0.000 1.097 54 F CA -0.534 57.469 58.000 0.005 0.000 1.294 54 F CB -0.266 38.756 39.000 0.038 0.000 1.027 54 F HN -0.152 nan 8.300 nan 0.000 0.550 55 A N 0.948 123.819 122.820 0.085 0.000 1.881 55 A HA -0.249 4.079 4.320 0.012 0.000 0.219 55 A C 1.791 179.392 177.584 0.028 0.000 1.215 55 A CA 2.104 54.169 52.037 0.047 0.000 0.648 55 A CB -0.594 18.417 19.000 0.019 0.000 0.832 55 A HN 0.375 nan 8.150 nan 0.000 0.455 56 N N 0.261 118.973 118.700 0.019 0.000 2.376 56 N HA 0.033 4.780 4.740 0.012 0.000 0.249 56 N C -0.542 174.977 175.510 0.014 0.000 1.140 56 N CA -0.099 52.957 53.050 0.010 0.000 0.870 56 N CB -0.054 38.435 38.487 0.005 0.000 1.124 56 N HN 0.416 nan 8.380 nan 0.000 0.505 57 N N 1.866 120.579 118.700 0.022 0.000 2.414 57 N HA 0.176 4.924 4.740 0.012 0.000 0.256 57 N C -1.795 173.687 175.510 -0.047 0.000 1.029 57 N CA -1.584 51.478 53.050 0.020 0.000 0.948 57 N CB 2.000 40.543 38.487 0.093 0.000 1.102 57 N HN -0.064 nan 8.380 nan 0.000 0.496 58 P HA -0.065 nan 4.420 nan 0.000 0.216 58 P C 0.809 178.077 177.300 -0.054 0.000 1.150 58 P CA 1.050 64.134 63.100 -0.027 0.000 0.837 58 P CB 0.430 32.131 31.700 0.003 0.000 0.786 59 N N -0.241 118.428 118.700 -0.052 0.000 2.166 59 N HA -0.113 4.634 4.740 0.012 0.000 0.186 59 N C 1.741 177.054 175.510 -0.328 0.000 1.019 59 N CA 1.574 54.601 53.050 -0.038 0.000 0.856 59 N CB -0.899 37.665 38.487 0.128 0.000 0.993 59 N HN 0.091 nan 8.380 nan 0.000 0.426 60 A N 1.553 123.905 122.820 -0.779 0.000 1.898 60 A HA -0.130 4.197 4.320 0.012 0.000 0.216 60 A C 2.206 179.529 177.584 -0.435 0.000 1.181 60 A CA 1.081 52.328 52.037 -1.317 0.000 0.620 60 A CB -0.299 18.067 19.000 -1.056 0.000 0.819 60 A HN 0.146 nan 8.150 nan 0.000 0.442 61 Q N -0.225 119.440 119.800 -0.225 0.000 2.079 61 Q HA -0.189 4.158 4.340 0.012 0.000 0.200 61 Q C 2.147 178.123 176.000 -0.040 0.000 0.974 61 Q CA 1.735 57.485 55.803 -0.088 0.000 0.840 61 Q CB -0.459 28.247 28.738 -0.054 0.000 0.898 61 Q HN 0.825 nan 8.270 nan 0.000 0.430 62 Q N -0.560 119.224 119.800 -0.026 0.000 2.079 62 Q HA -0.117 4.230 4.340 0.012 0.000 0.200 62 Q C 1.870 177.897 176.000 0.046 0.000 0.974 62 Q CA 1.013 56.825 55.803 0.015 0.000 0.840 62 Q CB -0.201 28.560 28.738 0.038 0.000 0.898 62 Q HN 0.270 nan 8.270 nan 0.000 0.430 63 F N 1.210 121.128 119.950 -0.055 0.000 2.134 63 F HA -0.205 4.330 4.527 0.013 0.000 0.299 63 F C 1.839 177.629 175.800 -0.017 0.000 1.097 63 F CA 1.251 59.262 58.000 0.017 0.000 1.264 63 F CB -0.061 39.032 39.000 0.155 0.000 1.001 63 F HN -0.035 nan 8.300 nan 0.000 0.479 64 I N 0.149 120.746 120.570 0.045 0.000 2.226 64 I HA -0.312 3.865 4.170 0.012 0.000 0.245 64 I C 2.010 178.070 176.117 -0.095 0.000 1.100 64 I CA 1.529 62.810 61.300 -0.030 0.000 1.374 64 I CB -0.656 37.364 38.000 0.033 0.000 1.057 64 I HN 0.095 nan 8.210 nan 0.000 0.413 65 D N 0.901 121.262 120.400 -0.066 0.000 2.123 65 D HA -0.222 4.425 4.640 0.012 0.000 0.196 65 D C 2.073 178.313 176.300 -0.100 0.000 0.992 65 D CA 1.248 55.213 54.000 -0.057 0.000 0.833 65 D CB -0.205 40.574 40.800 -0.035 0.000 0.954 65 D HN 0.316 nan 8.370 nan 0.000 0.455 66 K N -0.001 120.301 120.400 -0.164 0.000 2.025 66 K HA -0.109 4.219 4.320 0.012 0.000 0.207 66 K C 1.995 178.442 176.600 -0.256 0.000 1.049 66 K CA 0.903 57.066 56.287 -0.208 0.000 0.933 66 K CB 0.042 32.399 32.500 -0.238 0.000 0.714 66 K HN -0.063 nan 8.250 nan 0.000 0.438 67 M N 0.804 120.182 119.600 -0.369 0.000 2.159 67 M HA -0.128 4.359 4.480 0.012 0.000 0.263 67 M C 2.245 178.542 176.300 -0.005 0.000 1.063 67 M CA 1.078 56.200 55.300 -0.295 0.000 1.110 67 M CB -0.743 31.477 32.600 -0.633 0.000 1.374 67 M HN 0.035 nan 8.290 nan 0.000 0.411 68 V N 0.920 120.832 119.914 -0.003 0.000 2.244 68 V HA -0.265 3.862 4.120 0.012 0.000 0.244 68 V C 2.354 178.470 176.094 0.036 0.000 1.042 68 V CA 2.031 64.380 62.300 0.081 0.000 1.006 68 V CB -0.925 30.927 31.823 0.049 0.000 0.641 68 V HN 0.559 nan 8.190 nan 0.000 0.446 69 N N 0.238 118.921 118.700 -0.028 0.000 2.043 69 N HA -0.264 4.484 4.740 0.012 0.000 0.193 69 N C 2.062 177.518 175.510 -0.089 0.000 1.037 69 N CA 2.065 55.085 53.050 -0.050 0.000 0.851 69 N CB -0.077 38.371 38.487 -0.064 0.000 1.027 69 N HN 0.453 nan 8.380 nan 0.000 0.422 70 K N -0.698 119.591 120.400 -0.185 0.000 2.062 70 K HA -0.098 4.229 4.320 0.012 0.000 0.205 70 K C 1.015 177.360 176.600 -0.426 0.000 1.051 70 K CA 1.128 57.196 56.287 -0.366 0.000 0.941 70 K CB 0.050 32.208 32.500 -0.570 0.000 0.719 70 K HN 0.383 nan 8.250 nan 0.000 0.440 71 H N -1.865 117.258 119.070 0.088 0.000 2.893 71 H HA 0.206 4.770 4.556 0.013 0.000 0.270 71 H C 0.740 176.175 175.328 0.178 0.000 1.095 71 H CA 0.616 56.772 56.048 0.180 0.000 1.186 71 H CB 1.375 31.342 29.762 0.341 0.000 1.562 71 H HN 0.471 nan 8.280 nan 0.000 0.536 72 G N 1.366 110.287 108.800 0.203 0.000 2.160 72 G HA2 -0.291 3.676 3.960 0.012 0.000 0.251 72 G HA3 -0.291 3.676 3.960 0.012 0.000 0.251 72 G C -0.125 174.837 174.900 0.103 0.000 1.008 72 G CA -0.130 45.037 45.100 0.112 0.000 0.724 72 G HN 0.178 nan 8.290 nan 0.000 0.514 73 F N 0.986 120.960 119.950 0.040 0.000 2.496 73 F HA 0.329 4.863 4.527 0.012 0.000 0.344 73 F C 1.066 176.880 175.800 0.023 0.000 1.155 73 F CA -0.328 57.691 58.000 0.032 0.000 1.302 73 F CB 0.673 39.693 39.000 0.032 0.000 1.159 73 F HN 0.104 nan 8.300 nan 0.000 0.595 74 D N 3.184 123.673 120.400 0.148 0.000 2.325 74 D HA 0.062 4.710 4.640 0.012 0.000 0.251 74 D C 1.305 177.687 176.300 0.137 0.000 1.196 74 D CA -0.170 53.890 54.000 0.101 0.000 0.866 74 D CB 0.662 41.488 40.800 0.043 0.000 1.101 74 D HN 0.637 nan 8.370 nan 0.000 0.476 75 R N 3.215 123.782 120.500 0.112 0.000 2.096 75 R HA -0.255 4.092 4.340 0.012 0.000 0.240 75 R C 1.483 177.834 176.300 0.084 0.000 1.139 75 R CA 1.813 57.971 56.100 0.097 0.000 0.952 75 R CB 0.164 30.509 30.300 0.076 0.000 0.854 75 R HN 0.408 nan 8.270 nan 0.000 0.436 76 Q N 0.306 120.144 119.800 0.063 0.000 2.084 76 Q HA -0.143 4.204 4.340 0.012 0.000 0.202 76 Q C 2.124 178.158 176.000 0.057 0.000 0.978 76 Q CA 1.863 57.692 55.803 0.044 0.000 0.844 76 Q CB -0.040 28.702 28.738 0.006 0.000 0.898 76 Q HN 0.488 nan 8.270 nan 0.000 0.426 77 Q N -0.602 119.240 119.800 0.069 0.000 2.124 77 Q HA -0.145 4.203 4.340 0.012 0.000 0.202 77 Q C 1.804 177.877 176.000 0.121 0.000 0.977 77 Q CA 0.920 56.772 55.803 0.082 0.000 0.850 77 Q CB -0.134 28.651 28.738 0.078 0.000 0.901 77 Q HN 0.245 nan 8.270 nan 0.000 0.429 78 L N 0.919 122.236 121.223 0.156 0.000 2.093 78 L HA -0.180 4.167 4.340 0.012 0.000 0.208 78 L C 2.011 178.957 176.870 0.127 0.000 1.085 78 L CA 1.760 56.701 54.840 0.169 0.000 0.755 78 L CB -0.358 41.804 42.059 0.172 0.000 0.904 78 L HN 0.184 nan 8.230 nan 0.000 0.435 79 Q N -0.890 118.969 119.800 0.099 0.000 2.119 79 Q HA -0.212 4.135 4.340 0.012 0.000 0.201 79 Q C 2.030 178.079 176.000 0.081 0.000 0.972 79 Q CA 1.649 57.501 55.803 0.081 0.000 0.847 79 Q CB -0.101 28.673 28.738 0.061 0.000 0.903 79 Q HN 0.607 nan 8.270 nan 0.000 0.433 80 E N 0.563 120.809 120.200 0.076 0.000 2.077 80 E HA -0.165 4.192 4.350 0.012 0.000 0.193 80 E C 1.966 178.614 176.600 0.081 0.000 0.989 80 E CA 0.852 57.292 56.400 0.067 0.000 0.800 80 E CB -0.023 29.710 29.700 0.055 0.000 0.746 80 E HN 0.349 nan 8.360 nan 0.000 0.452 81 I N 0.876 121.505 120.570 0.098 0.000 2.163 81 I HA -0.273 3.904 4.170 0.012 0.000 0.240 81 I C 2.272 178.463 176.117 0.123 0.000 1.081 81 I CA 1.061 62.427 61.300 0.110 0.000 1.353 81 I CB -0.170 37.908 38.000 0.131 0.000 1.054 81 I HN 0.106 nan 8.210 nan 0.000 0.407 82 L N 0.499 121.802 121.223 0.133 0.000 2.362 82 L HA -0.126 4.222 4.340 0.012 0.000 0.219 82 L C 2.657 179.641 176.870 0.191 0.000 1.134 82 L CA 1.110 56.043 54.840 0.155 0.000 0.807 82 L CB -0.576 41.566 42.059 0.139 0.000 0.927 82 L HN 0.373 nan 8.230 nan 0.000 0.447 83 S N -0.995 114.789 115.700 0.139 0.000 2.453 83 S HA -0.177 4.301 4.470 0.012 0.000 0.231 83 S C 1.733 176.402 174.600 0.115 0.000 1.005 83 S CA 0.612 58.885 58.200 0.122 0.000 0.949 83 S CB -0.115 63.133 63.200 0.080 0.000 0.774 83 S HN 0.522 nan 8.310 nan 0.000 0.510 84 Q N 0.725 120.593 119.800 0.114 0.000 2.408 84 Q HA 0.426 4.773 4.340 0.012 0.000 0.205 84 Q C 0.712 176.784 176.000 0.119 0.000 0.919 84 Q CA 0.243 56.102 55.803 0.093 0.000 0.932 84 Q CB 0.149 28.932 28.738 0.075 0.000 1.058 84 Q HN 0.702 nan 8.270 nan 0.000 0.517 85 A N 1.728 124.660 122.820 0.187 0.000 2.462 85 A HA 0.178 4.505 4.320 0.012 0.000 0.243 85 A C -0.297 177.476 177.584 0.315 0.000 1.076 85 A CA 0.094 52.279 52.037 0.247 0.000 0.773 85 A CB 0.307 19.468 19.000 0.268 0.000 1.010 85 A HN 0.065 nan 8.150 nan 0.000 0.493 86 K N 1.526 122.055 120.400 0.216 0.000 2.182 86 K HA 0.350 4.677 4.320 0.012 0.000 0.262 86 K C -0.208 176.429 176.600 0.062 0.000 0.957 86 K CA -0.671 55.652 56.287 0.060 0.000 0.842 86 K CB 2.135 34.630 32.500 -0.009 0.000 1.099 86 K HN 0.713 nan 8.250 nan 0.000 0.438 87 R N 4.142 124.502 120.500 -0.233 0.000 2.220 87 R HA 0.156 4.503 4.340 0.012 0.000 0.340 87 R C -0.768 175.452 176.300 -0.133 0.000 1.076 87 R CA -0.302 55.684 56.100 -0.190 0.000 0.920 87 R CB 0.031 30.048 30.300 -0.472 0.000 1.062 87 R HN 0.542 nan 8.270 nan 0.000 0.469 88 L N 5.681 126.832 121.223 -0.121 0.000 2.282 88 L HA 0.141 4.489 4.340 0.012 0.000 0.287 88 L C 0.701 177.451 176.870 -0.201 0.000 1.075 88 L CA -0.579 54.143 54.840 -0.196 0.000 0.839 88 L CB 1.255 43.127 42.059 -0.312 0.000 1.219 88 L HN 0.601 nan 8.230 nan 0.000 0.434 89 D N 0.752 121.066 120.400 -0.143 0.000 2.178 89 D HA -0.159 4.488 4.640 0.012 0.000 0.201 89 D C 2.093 178.323 176.300 -0.118 0.000 0.980 89 D CA 1.632 55.568 54.000 -0.106 0.000 0.842 89 D CB 0.241 41.001 40.800 -0.066 0.000 0.948 89 D HN 0.661 nan 8.370 nan 0.000 0.472 90 S N 0.197 115.810 115.700 -0.145 0.000 2.399 90 S HA -0.113 4.364 4.470 0.012 0.000 0.231 90 S C 2.236 176.731 174.600 -0.174 0.000 1.022 90 S CA 0.713 58.858 58.200 -0.091 0.000 0.983 90 S CB -0.626 62.561 63.200 -0.023 0.000 0.803 90 S HN 0.090 nan 8.310 nan 0.000 0.480 91 V N 2.048 121.684 119.914 -0.464 0.000 2.427 91 V HA -0.059 4.068 4.120 0.012 0.000 0.248 91 V C 2.501 178.406 176.094 -0.315 0.000 1.051 91 V CA 1.561 63.557 62.300 -0.507 0.000 1.048 91 V CB -0.789 30.656 31.823 -0.630 0.000 0.666 91 V HN 0.472 nan 8.190 nan 0.000 0.456 92 L N -0.793 120.271 121.223 -0.265 0.000 2.093 92 L HA -0.091 4.256 4.340 0.012 0.000 0.208 92 L C 2.828 179.630 176.870 -0.114 0.000 1.085 92 L CA 1.148 55.851 54.840 -0.229 0.000 0.755 92 L CB -0.595 41.416 42.059 -0.080 0.000 0.904 92 L HN 0.208 nan 8.230 nan 0.000 0.435 93 R N -0.037 120.432 120.500 -0.053 0.000 2.092 93 R HA -0.092 4.255 4.340 0.012 0.000 0.231 93 R C 2.134 178.446 176.300 0.020 0.000 1.119 93 R CA 1.060 57.164 56.100 0.006 0.000 0.970 93 R CB -0.940 29.372 30.300 0.019 0.000 0.864 93 R HN 0.243 nan 8.270 nan 0.000 0.440 94 L N 0.338 121.578 121.223 0.029 0.000 2.093 94 L HA -0.031 4.316 4.340 0.012 0.000 0.208 94 L C 2.168 179.046 176.870 0.013 0.000 1.085 94 L CA 1.483 56.360 54.840 0.062 0.000 0.755 94 L CB -0.391 41.775 42.059 0.179 0.000 0.904 94 L HN 0.012 nan 8.230 nan 0.000 0.435 95 M N -0.635 118.913 119.600 -0.086 0.000 2.296 95 M HA -0.149 4.339 4.480 0.012 0.000 0.265 95 M C 1.555 177.877 176.300 0.036 0.000 1.064 95 M CA 1.408 56.627 55.300 -0.136 0.000 1.109 95 M CB -0.543 31.714 32.600 -0.572 0.000 1.396 95 M HN 0.253 nan 8.290 nan 0.000 0.430 96 D N -0.766 119.675 120.400 0.068 0.000 2.162 96 D HA -0.031 4.616 4.640 0.012 0.000 0.205 96 D C 1.498 177.854 176.300 0.094 0.000 0.964 96 D CA 1.035 55.120 54.000 0.141 0.000 0.847 96 D CB -0.398 40.482 40.800 0.133 0.000 0.988 96 D HN 0.517 nan 8.370 nan 0.000 0.480 97 N N 0.406 119.146 118.700 0.067 0.000 2.309 97 N HA -0.097 4.650 4.740 0.012 0.000 0.182 97 N C 1.178 176.725 175.510 0.061 0.000 1.018 97 N CA 0.527 53.613 53.050 0.059 0.000 0.876 97 N CB 0.115 38.632 38.487 0.050 0.000 0.972 97 N HN 0.233 nan 8.380 nan 0.000 0.434 98 Q N 0.174 120.013 119.800 0.065 0.000 2.280 98 Q HA 0.260 4.608 4.340 0.012 0.000 0.201 98 Q C -0.267 175.780 176.000 0.077 0.000 0.890 98 Q CA -0.405 55.438 55.803 0.066 0.000 0.947 98 Q CB 0.802 29.575 28.738 0.059 0.000 1.081 98 Q HN 0.235 nan 8.270 nan 0.000 0.502 99 A N 3.123 125.997 122.820 0.090 0.000 2.440 99 A HA 0.316 4.643 4.320 0.012 0.000 0.251 99 A C -1.427 176.198 177.584 0.068 0.000 1.089 99 A CA -1.071 51.024 52.037 0.098 0.000 0.779 99 A CB -0.174 18.896 19.000 0.116 0.000 1.022 99 A HN 0.119 nan 8.150 nan 0.000 0.492 110 P HA 0.241 nan 4.420 nan 0.000 0.271 110 P C -0.186 177.064 177.300 -0.083 0.000 1.226 110 P CA -0.346 62.598 63.100 -0.261 0.000 0.765 110 P CB 1.148 32.511 31.700 -0.561 0.000 0.835 111 N N 0.877 119.571 118.700 -0.010 0.000 2.194 111 N HA 0.276 5.023 4.740 0.012 0.000 0.231 111 N C 0.946 176.476 175.510 0.033 0.000 1.247 111 N CA -0.017 53.044 53.050 0.019 0.000 0.884 111 N CB 0.199 38.713 38.487 0.045 0.000 1.146 111 N HN 0.572 nan 8.380 nan 0.000 0.516 112 G N -0.576 108.247 108.800 0.038 0.000 2.160 112 G HA2 -0.285 3.682 3.960 0.012 0.000 0.244 112 G HA3 -0.285 3.682 3.960 0.012 0.000 0.244 112 G C 1.078 176.035 174.900 0.096 0.000 1.022 112 G CA 0.259 45.392 45.100 0.056 0.000 0.741 112 G HN 0.720 nan 8.290 nan 0.000 0.508 113 A N 0.109 123.031 122.820 0.169 0.000 1.892 113 A HA -0.065 4.262 4.320 0.012 0.000 0.218 113 A C 2.094 179.822 177.584 0.239 0.000 1.188 113 A CA 2.205 54.388 52.037 0.243 0.000 0.631 113 A CB -0.826 18.378 19.000 0.341 0.000 0.822 113 A HN 1.328 nan 8.150 nan 0.000 0.447 114 W N 0.671 121.997 121.300 0.044 0.000 2.358 114 W HA -0.156 4.513 4.660 0.015 0.000 0.303 114 W C 1.558 178.044 176.519 -0.055 0.000 1.208 114 W CA 1.478 58.714 57.345 -0.181 0.000 1.274 114 W CB -0.231 29.206 29.460 -0.037 0.000 1.138 114 W HN 0.303 nan 8.180 nan 0.000 0.515 115 L N 0.679 121.745 121.223 -0.262 0.000 2.083 115 L HA -0.216 4.132 4.340 0.012 0.000 0.209 115 L C 2.843 179.533 176.870 -0.301 0.000 1.083 115 L CA 1.400 56.022 54.840 -0.363 0.000 0.752 115 L CB -0.909 41.067 42.059 -0.139 0.000 0.899 115 L HN -0.057 nan 8.230 nan 0.000 0.433 116 R N -1.103 119.305 120.500 -0.155 0.000 2.075 116 R HA -0.190 4.158 4.340 0.012 0.000 0.232 116 R C 2.310 178.523 176.300 -0.145 0.000 1.126 116 R CA 1.580 57.612 56.100 -0.113 0.000 0.963 116 R CB -0.413 29.875 30.300 -0.020 0.000 0.858 116 R HN 0.272 nan 8.270 nan 0.000 0.435 117 Y N 1.371 121.525 120.300 -0.243 0.000 2.163 117 Y HA -0.186 4.374 4.550 0.017 0.000 0.288 117 Y C 2.606 178.328 175.900 -0.297 0.000 1.136 117 Y CA 1.511 59.503 58.100 -0.181 0.000 1.147 117 Y CB -0.064 38.342 38.460 -0.089 0.000 0.987 117 Y HN -0.126 nan 8.280 nan 0.000 0.509 118 R N 1.205 121.388 120.500 -0.528 0.000 2.083 118 R HA -0.198 4.149 4.340 0.012 0.000 0.237 118 R C 2.116 178.211 176.300 -0.343 0.000 1.137 118 R CA 2.166 57.883 56.100 -0.638 0.000 0.951 118 R CB -0.305 29.265 30.300 -1.217 0.000 0.851 118 R HN 0.479 nan 8.270 nan 0.000 0.434 119 K N 0.128 120.324 120.400 -0.341 0.000 2.515 119 K HA -0.089 4.238 4.320 0.012 0.000 0.196 119 K C 1.303 177.717 176.600 -0.309 0.000 1.038 119 K CA 1.152 57.285 56.287 -0.256 0.000 0.967 119 K CB 0.124 32.502 32.500 -0.204 0.000 0.780 119 K HN 0.146 nan 8.250 nan 0.000 0.483 120 K N -0.082 120.026 120.400 -0.487 0.000 2.228 120 K HA 0.021 4.348 4.320 0.012 0.000 0.202 120 K C 0.978 177.055 176.600 -0.872 0.000 1.051 120 K CA 1.023 56.860 56.287 -0.751 0.000 0.960 120 K CB 0.027 31.831 32.500 -1.160 0.000 0.743 120 K HN 0.147 nan 8.250 nan 0.000 0.458 121 F N 0.013 119.818 119.950 -0.241 0.000 2.553 121 F HA 0.258 4.792 4.527 0.012 0.000 0.282 121 F C 0.806 176.551 175.800 -0.092 0.000 1.089 121 F CA -0.276 57.619 58.000 -0.176 0.000 1.411 121 F CB 0.366 39.246 39.000 -0.200 0.000 1.125 121 F HN -0.236 nan 8.300 nan 0.000 0.610 122 I N 2.201 122.803 120.570 0.052 0.000 2.276 122 I HA 0.261 4.438 4.170 0.012 0.000 0.290 122 I C -0.184 175.926 176.117 -0.011 0.000 1.109 122 I CA -0.174 61.148 61.300 0.037 0.000 1.229 122 I CB -0.182 37.835 38.000 0.028 0.000 1.452 122 I HN 0.064 nan 8.210 nan 0.000 0.497 123 T N 1.559 116.118 114.554 0.009 0.000 2.883 123 T HA 0.449 4.806 4.350 0.012 0.000 0.296 123 T C -2.328 172.381 174.700 0.014 0.000 1.117 123 T CA -1.887 60.207 62.100 -0.010 0.000 1.006 123 T CB 2.149 70.997 68.868 -0.032 0.000 1.191 123 T HN -0.031 nan 8.240 nan 0.000 0.508 124 P HA -0.082 nan 4.420 nan 0.000 0.215 124 P C 1.083 178.392 177.300 0.015 0.000 1.157 124 P CA 1.280 64.382 63.100 0.004 0.000 0.874 124 P CB -0.025 31.671 31.700 -0.006 0.000 0.790 125 D N -1.407 119.004 120.400 0.018 0.000 2.123 125 D HA -0.190 4.458 4.640 0.012 0.000 0.196 125 D C 1.830 178.177 176.300 0.077 0.000 0.992 125 D CA 1.389 55.409 54.000 0.033 0.000 0.833 125 D CB -0.578 40.238 40.800 0.026 0.000 0.954 125 D HN -0.069 nan 8.370 nan 0.000 0.455 126 N N -0.865 117.904 118.700 0.115 0.000 2.106 126 N HA -0.093 4.654 4.740 0.012 0.000 0.188 126 N C 1.765 177.416 175.510 0.235 0.000 1.029 126 N CA 0.951 54.155 53.050 0.257 0.000 0.848 126 N CB -0.131 38.501 38.487 0.241 0.000 1.007 126 N HN 0.072 nan 8.380 nan 0.000 0.423 127 V N 0.774 120.766 119.914 0.129 0.000 2.407 127 V HA -0.223 3.905 4.120 0.012 0.000 0.248 127 V C 2.095 178.168 176.094 -0.035 0.000 1.055 127 V CA 1.559 63.900 62.300 0.068 0.000 1.049 127 V CB -0.545 31.306 31.823 0.046 0.000 0.662 127 V HN 0.374 nan 8.190 nan 0.000 0.455 128 Q N -0.145 119.636 119.800 -0.031 0.000 2.079 128 Q HA -0.164 4.183 4.340 0.012 0.000 0.200 128 Q C 2.210 178.137 176.000 -0.122 0.000 0.974 128 Q CA 1.546 57.311 55.803 -0.064 0.000 0.840 128 Q CB -0.227 28.492 28.738 -0.032 0.000 0.898 128 Q HN 0.594 nan 8.270 nan 0.000 0.430 129 N N -0.056 118.565 118.700 -0.132 0.000 2.244 129 N HA -0.093 4.655 4.740 0.012 0.000 0.183 129 N C 1.694 176.780 175.510 -0.707 0.000 1.016 129 N CA 1.297 54.212 53.050 -0.224 0.000 0.866 129 N CB -0.401 38.089 38.487 0.004 0.000 0.980 129 N HN 0.333 nan 8.380 nan 0.000 0.430 130 G N 0.474 108.669 108.800 -1.009 0.000 2.408 130 G HA2 -0.133 3.835 3.960 0.012 0.000 0.217 130 G HA3 -0.133 3.835 3.960 0.012 0.000 0.217 130 G C 1.703 176.372 174.900 -0.385 0.000 1.150 130 G CA 0.472 44.810 45.100 -1.271 0.000 0.776 130 G HN 0.170 nan 8.290 nan 0.000 0.542 131 V N 0.646 120.431 119.914 -0.214 0.000 2.343 131 V HA -0.169 3.958 4.120 0.012 0.000 0.247 131 V C 3.031 179.080 176.094 -0.074 0.000 1.051 131 V CA 1.483 63.716 62.300 -0.112 0.000 1.036 131 V CB -0.340 31.402 31.823 -0.135 0.000 0.654 131 V HN 0.245 nan 8.190 nan 0.000 0.451 132 V N -0.584 119.267 119.914 -0.106 0.000 2.343 132 V HA -0.277 3.850 4.120 0.012 0.000 0.247 132 V C 2.135 178.226 176.094 -0.004 0.000 1.051 132 V CA 2.465 64.730 62.300 -0.059 0.000 1.036 132 V CB -0.753 31.041 31.823 -0.048 0.000 0.654 132 V HN 0.585 nan 8.190 nan 0.000 0.451 133 F N -0.304 119.539 119.950 -0.180 0.000 2.102 133 F HA -0.210 4.322 4.527 0.009 0.000 0.298 133 F C 2.221 178.113 175.800 0.152 0.000 1.105 133 F CA 1.971 59.950 58.000 -0.034 0.000 1.239 133 F CB -0.351 38.439 39.000 -0.351 0.000 0.991 133 F HN 0.258 nan 8.300 nan 0.000 0.474 134 W N 1.982 123.295 121.300 0.023 0.000 2.335 134 W HA -0.234 4.431 4.660 0.008 0.000 0.311 134 W C 2.023 178.487 176.519 -0.092 0.000 1.213 134 W CA 1.914 59.259 57.345 -0.001 0.000 1.274 134 W CB -1.102 28.368 29.460 0.016 0.000 1.148 134 W HN 0.081 nan 8.180 nan 0.000 0.498 135 N N 0.180 118.988 118.700 0.179 0.000 2.188 135 N HA -0.196 4.551 4.740 0.012 0.000 0.184 135 N C 1.753 177.214 175.510 -0.083 0.000 1.018 135 N CA 1.600 54.670 53.050 0.034 0.000 0.858 135 N CB -0.941 37.514 38.487 -0.052 0.000 0.989 135 N HN 0.419 nan 8.380 nan 0.000 0.426 136 Q N -0.605 119.063 119.800 -0.219 0.000 2.167 136 Q HA -0.093 4.255 4.340 0.012 0.000 0.202 136 Q C 0.137 175.671 176.000 -0.777 0.000 0.970 136 Q CA 1.224 56.717 55.803 -0.517 0.000 0.855 136 Q CB 0.123 28.461 28.738 -0.667 0.000 0.911 136 Q HN 0.436 nan 8.270 nan 0.000 0.438 137 Y N -0.569 119.574 120.300 -0.262 0.000 2.713 137 Y HA 0.208 4.762 4.550 0.008 0.000 0.269 137 Y C 1.078 176.908 175.900 -0.117 0.000 1.106 137 Y CA -0.407 57.539 58.100 -0.256 0.000 1.174 137 Y CB 0.258 38.408 38.460 -0.517 0.000 1.186 137 Y HN 0.178 nan 8.280 nan 0.000 0.555 138 E N 0.848 121.090 120.200 0.070 0.000 2.085 138 E HA -0.228 4.130 4.350 0.012 0.000 0.194 138 E C 1.033 177.718 176.600 0.142 0.000 0.994 138 E CA 1.999 58.505 56.400 0.177 0.000 0.801 138 E CB 0.229 30.058 29.700 0.216 0.000 0.743 138 E HN 0.422 nan 8.360 nan 0.000 0.453 139 D N 0.107 120.566 120.400 0.098 0.000 2.097 139 D HA -0.159 4.488 4.640 0.012 0.000 0.195 139 D C 1.863 178.238 176.300 0.125 0.000 0.989 139 D CA 1.415 55.472 54.000 0.095 0.000 0.827 139 D CB -0.375 40.455 40.800 0.050 0.000 0.966 139 D HN 0.322 nan 8.370 nan 0.000 0.456 140 A N 0.743 123.648 122.820 0.142 0.000 1.902 140 A HA -0.118 4.209 4.320 0.012 0.000 0.217 140 A C 2.432 180.181 177.584 0.275 0.000 1.181 140 A CA 0.898 53.074 52.037 0.232 0.000 0.623 140 A CB -0.758 18.378 19.000 0.228 0.000 0.818 140 A HN 0.187 nan 8.150 nan 0.000 0.443 141 L N -0.352 120.948 121.223 0.128 0.000 2.056 141 L HA -0.185 4.162 4.340 0.012 0.000 0.207 141 L C 2.268 179.226 176.870 0.147 0.000 1.078 141 L CA 1.183 56.038 54.840 0.024 0.000 0.749 141 L CB -0.571 41.370 42.059 -0.195 0.000 0.901 141 L HN 0.346 nan 8.230 nan 0.000 0.433 142 N N -0.032 118.801 118.700 0.221 0.000 2.188 142 N HA -0.182 4.566 4.740 0.012 0.000 0.184 142 N C 1.886 177.579 175.510 0.305 0.000 1.018 142 N CA 1.019 54.268 53.050 0.331 0.000 0.858 142 N CB -0.246 38.402 38.487 0.267 0.000 0.989 142 N HN 0.264 nan 8.380 nan 0.000 0.426 143 R N 0.695 121.358 120.500 0.271 0.000 2.092 143 R HA 0.056 4.403 4.340 0.012 0.000 0.231 143 R C 1.948 178.520 176.300 0.454 0.000 1.119 143 R CA 1.177 57.447 56.100 0.283 0.000 0.970 143 R CB -0.116 30.297 30.300 0.189 0.000 0.864 143 R HN 0.152 nan 8.270 nan 0.000 0.440 144 A N 0.245 123.365 122.820 0.500 0.000 1.930 144 A HA -0.189 4.139 4.320 0.012 0.000 0.217 144 A C 1.809 179.610 177.584 0.362 0.000 1.175 144 A CA 1.124 53.373 52.037 0.354 0.000 0.627 144 A CB -0.928 18.087 19.000 0.025 0.000 0.815 144 A HN 0.662 nan 8.150 nan 0.000 0.443 145 W N 0.919 122.277 121.300 0.098 0.000 2.355 145 W HA -0.167 4.502 4.660 0.014 0.000 0.309 145 W C 2.235 178.812 176.519 0.097 0.000 1.206 145 W CA 1.785 59.176 57.345 0.077 0.000 1.284 145 W CB -0.839 28.657 29.460 0.060 0.000 1.145 145 W HN 0.523 nan 8.180 nan 0.000 0.502 146 Q N -0.693 119.236 119.800 0.215 0.000 2.079 146 Q HA -0.172 4.175 4.340 0.012 0.000 0.200 146 Q C 2.142 178.162 176.000 0.033 0.000 0.974 146 Q CA 2.168 57.989 55.803 0.031 0.000 0.840 146 Q CB -0.567 28.176 28.738 0.009 0.000 0.898 146 Q HN 0.112 nan 8.270 nan 0.000 0.430 147 V N -0.644 119.287 119.914 0.028 0.000 2.346 147 V HA -0.198 3.930 4.120 0.012 0.000 0.244 147 V C 1.198 177.099 176.094 -0.321 0.000 1.037 147 V CA 1.648 63.826 62.300 -0.204 0.000 1.029 147 V CB -0.327 31.289 31.823 -0.345 0.000 0.663 147 V HN 0.351 nan 8.190 nan 0.000 0.454 148 Y N -0.137 120.260 120.300 0.161 0.000 2.442 148 Y HA 0.500 5.057 4.550 0.012 0.000 0.250 148 Y C 1.938 177.968 175.900 0.216 0.000 1.113 148 Y CA 0.320 58.511 58.100 0.152 0.000 1.273 148 Y CB 0.168 38.678 38.460 0.083 0.000 1.138 148 Y HN 0.283 nan 8.280 nan 0.000 0.522 149 G N 0.638 109.675 108.800 0.395 0.000 2.148 149 G HA2 -0.264 3.703 3.960 0.012 0.000 0.254 149 G HA3 -0.264 3.703 3.960 0.012 0.000 0.254 149 G C -0.274 174.938 174.900 0.520 0.000 0.981 149 G CA 0.303 45.700 45.100 0.496 0.000 0.670 149 G HN 0.135 nan 8.290 nan 0.000 0.528 150 V N 2.847 122.896 119.914 0.225 0.000 2.370 150 V HA 0.475 4.602 4.120 0.012 0.000 0.279 150 V C -1.170 174.688 176.094 -0.393 0.000 1.029 150 V CA -1.553 60.556 62.300 -0.318 0.000 0.870 150 V CB 1.609 33.099 31.823 -0.556 0.000 0.984 150 V HN 0.237 nan 8.190 nan 0.000 0.451 151 P HA 0.205 nan 4.420 nan 0.000 0.272 151 P C -2.399 174.430 177.300 -0.785 0.000 1.223 151 P CA -1.636 60.869 63.100 -0.992 0.000 0.784 151 P CB 0.802 32.092 31.700 -0.684 0.000 0.923 152 P HA -0.211 nan 4.420 nan 0.000 0.216 152 P C 1.559 178.305 177.300 -0.923 0.000 1.150 152 P CA 1.768 64.318 63.100 -0.918 0.000 0.843 152 P CB -0.207 30.768 31.700 -1.210 0.000 0.787 153 E N -0.677 119.132 120.200 -0.652 0.000 2.153 153 E HA -0.158 4.199 4.350 0.012 0.000 0.194 153 E C 1.733 178.188 176.600 -0.242 0.000 0.988 153 E CA 1.058 57.304 56.400 -0.257 0.000 0.811 153 E CB -0.854 28.883 29.700 0.062 0.000 0.746 153 E HN 0.127 nan 8.360 nan 0.000 0.466 154 I N 1.568 121.910 120.570 -0.380 0.000 2.233 154 I HA -0.173 4.004 4.170 0.012 0.000 0.243 154 I C 2.580 178.330 176.117 -0.611 0.000 1.093 154 I CA 0.988 61.982 61.300 -0.511 0.000 1.380 154 I CB -0.712 36.765 38.000 -0.872 0.000 1.067 154 I HN 0.200 nan 8.210 nan 0.000 0.413 155 I N 0.044 120.243 120.570 -0.618 0.000 2.252 155 I HA -0.228 3.949 4.170 0.012 0.000 0.245 155 I C 2.569 178.506 176.117 -0.300 0.000 1.102 155 I CA 0.910 61.910 61.300 -0.500 0.000 1.385 155 I CB -0.418 37.328 38.000 -0.424 0.000 1.064 155 I HN -0.033 nan 8.210 nan 0.000 0.414 156 V N 1.168 120.953 119.914 -0.216 0.000 2.343 156 V HA -0.199 3.928 4.120 0.012 0.000 0.247 156 V C 2.588 178.732 176.094 0.083 0.000 1.051 156 V CA 2.187 64.532 62.300 0.075 0.000 1.036 156 V CB -1.301 30.589 31.823 0.112 0.000 0.654 156 V HN 0.572 nan 8.190 nan 0.000 0.451 157 G N -0.119 108.632 108.800 -0.082 0.000 2.402 157 G HA2 -0.180 3.787 3.960 0.012 0.000 0.216 157 G HA3 -0.180 3.787 3.960 0.012 0.000 0.216 157 G C 1.509 176.198 174.900 -0.351 0.000 1.162 157 G CA 0.718 45.730 45.100 -0.148 0.000 0.777 157 G HN 0.351 nan 8.290 nan 0.000 0.539 158 I N 1.144 121.466 120.570 -0.414 0.000 2.142 158 I HA -0.114 4.063 4.170 0.012 0.000 0.240 158 I C 2.820 178.660 176.117 -0.462 0.000 1.078 158 I CA 1.166 62.166 61.300 -0.500 0.000 1.343 158 I CB -0.847 36.786 38.000 -0.612 0.000 1.046 158 I HN 0.172 nan 8.210 nan 0.000 0.405 159 I N 0.520 120.826 120.570 -0.441 0.000 2.454 159 I HA -0.181 3.997 4.170 0.012 0.000 0.254 159 I C 2.577 178.138 176.117 -0.926 0.000 1.156 159 I CA 1.232 62.229 61.300 -0.505 0.000 1.433 159 I CB -0.725 37.026 38.000 -0.415 0.000 1.082 159 I HN 0.229 nan 8.210 nan 0.000 0.432 160 G N 0.470 108.550 108.800 -1.200 0.000 2.394 160 G HA2 -0.140 3.827 3.960 0.012 0.000 0.214 160 G HA3 -0.140 3.827 3.960 0.012 0.000 0.214 160 G C 1.688 176.010 174.900 -0.963 0.000 1.176 160 G CA 0.550 44.508 45.100 -1.902 0.000 0.786 160 G HN 0.214 nan 8.290 nan 0.000 0.533 161 V N 0.732 120.237 119.914 -0.682 0.000 2.427 161 V HA -0.096 4.032 4.120 0.012 0.000 0.248 161 V C 2.813 178.703 176.094 -0.340 0.000 1.051 161 V CA 1.797 63.711 62.300 -0.643 0.000 1.048 161 V CB -0.177 31.084 31.823 -0.937 0.000 0.666 161 V HN 0.286 nan 8.190 nan 0.000 0.456 162 E N 0.691 120.709 120.200 -0.303 0.000 2.028 162 E HA -0.118 4.240 4.350 0.012 0.000 0.190 162 E C 2.054 178.558 176.600 -0.160 0.000 0.984 162 E CA 2.047 58.361 56.400 -0.144 0.000 0.800 162 E CB -0.276 29.369 29.700 -0.090 0.000 0.758 162 E HN 0.759 nan 8.360 nan 0.000 0.448 163 T N -2.582 111.810 114.554 -0.270 0.000 3.262 163 T HA 0.209 4.566 4.350 0.012 0.000 0.300 163 T C 0.118 174.656 174.700 -0.269 0.000 0.959 163 T CA -0.543 61.418 62.100 -0.231 0.000 0.936 163 T CB 0.452 69.179 68.868 -0.235 0.000 1.169 163 T HN -0.099 nan 8.240 nan 0.000 0.532 164 R N 1.398 121.630 120.500 -0.447 0.000 3.422 164 R HA -0.151 4.196 4.340 0.012 0.000 0.267 164 R C -0.460 175.752 176.300 -0.147 0.000 1.074 164 R CA 0.742 56.576 56.100 -0.444 0.000 0.718 164 R CB -2.901 27.343 30.300 -0.094 0.000 1.157 164 R HN 0.797 nan 8.270 nan 0.000 0.440 165 W N -1.343 119.862 121.300 -0.158 0.000 5.158 165 W HA -0.249 4.409 4.660 -0.003 0.000 0.393 165 W C 1.155 177.704 176.519 0.050 0.000 1.508 165 W CA 1.473 58.714 57.345 -0.173 0.000 0.901 165 W CB -2.253 27.065 29.460 -0.237 0.000 2.676 165 W HN 0.891 nan 8.180 nan 0.000 1.392 166 G N -1.128 107.594 108.800 -0.130 0.000 2.176 166 G HA2 -0.394 3.573 3.960 0.012 0.000 0.253 166 G HA3 -0.394 3.573 3.960 0.012 0.000 0.253 166 G C 1.240 176.046 174.900 -0.157 0.000 0.979 166 G CA 0.620 45.440 45.100 -0.468 0.000 0.641 166 G HN 0.417 nan 8.290 nan 0.000 0.530 167 R N -0.632 119.850 120.500 -0.029 0.000 2.153 167 R HA 0.273 4.621 4.340 0.012 0.000 0.218 167 R C 0.579 176.862 176.300 -0.028 0.000 1.072 167 R CA 1.359 57.465 56.100 0.009 0.000 0.990 167 R CB 0.350 30.687 30.300 0.061 0.000 0.889 167 R HN 0.380 nan 8.270 nan 0.000 0.452 168 V N 1.518 121.391 119.914 -0.068 0.000 2.383 168 V HA 0.150 4.278 4.120 0.012 0.000 0.264 168 V C 0.468 176.518 176.094 -0.074 0.000 1.001 168 V CA -0.185 62.078 62.300 -0.062 0.000 0.828 168 V CB 1.351 33.134 31.823 -0.066 0.000 1.069 168 V HN 0.187 nan 8.190 nan 0.000 0.451 169 M N 1.365 120.938 119.600 -0.046 0.000 2.541 169 M HA 0.339 4.826 4.480 0.012 0.000 0.252 169 M C 1.071 177.397 176.300 0.044 0.000 1.125 169 M CA 0.999 56.293 55.300 -0.010 0.000 1.091 169 M CB 0.094 32.746 32.600 0.088 0.000 1.420 169 M HN 0.808 nan 8.290 nan 0.000 0.486 170 G N 1.310 110.126 108.800 0.026 0.000 2.617 170 G HA2 -0.141 3.826 3.960 0.012 0.000 0.686 170 G HA3 -0.141 3.826 3.960 0.012 0.000 0.686 170 G C -0.247 174.688 174.900 0.059 0.000 1.214 170 G CA -0.758 44.363 45.100 0.035 0.000 0.796 170 G HN 0.362 nan 8.290 nan 0.000 0.654 171 K N -0.329 120.105 120.400 0.058 0.000 2.447 171 K HA 0.235 4.563 4.320 0.012 0.000 0.205 171 K C 0.527 177.175 176.600 0.079 0.000 1.059 171 K CA 0.126 56.449 56.287 0.059 0.000 1.065 171 K CB 1.118 33.643 32.500 0.043 0.000 0.885 171 K HN 0.503 nan 8.250 nan 0.000 0.545 172 T N 2.091 116.712 114.554 0.112 0.000 2.806 172 T HA 0.246 4.603 4.350 0.012 0.000 0.290 172 T C 0.051 174.769 174.700 0.030 0.000 0.966 172 T CA -0.553 61.604 62.100 0.094 0.000 1.060 172 T CB 0.997 69.969 68.868 0.173 0.000 0.927 172 T HN 0.064 nan 8.240 nan 0.000 0.485 173 R N 2.978 123.475 120.500 -0.004 0.000 2.484 173 R HA 0.086 4.433 4.340 0.012 0.000 0.293 173 R C 1.230 177.473 176.300 -0.096 0.000 1.023 173 R CA -0.505 55.582 56.100 -0.022 0.000 1.037 173 R CB 0.304 30.599 30.300 -0.008 0.000 0.951 173 R HN 0.541 nan 8.270 nan 0.000 0.418 174 I N 3.203 123.680 120.570 -0.155 0.000 2.248 174 I HA -0.301 3.876 4.170 0.012 0.000 0.248 174 I C 2.209 178.026 176.117 -0.500 0.000 1.107 174 I CA 1.313 62.373 61.300 -0.399 0.000 1.373 174 I CB -0.855 36.703 38.000 -0.737 0.000 1.055 174 I HN 0.616 nan 8.210 nan 0.000 0.418 175 L N 1.144 122.169 121.223 -0.330 0.000 2.046 175 L HA -0.212 4.136 4.340 0.012 0.000 0.208 175 L C 2.091 178.865 176.870 -0.160 0.000 1.077 175 L CA 1.960 56.705 54.840 -0.158 0.000 0.747 175 L CB -0.703 41.411 42.059 0.091 0.000 0.896 175 L HN 0.161 nan 8.230 nan 0.000 0.432 176 D N -0.157 120.178 120.400 -0.108 0.000 2.097 176 D HA -0.157 4.491 4.640 0.012 0.000 0.195 176 D C 2.201 178.401 176.300 -0.167 0.000 0.989 176 D CA 1.569 55.526 54.000 -0.073 0.000 0.827 176 D CB -0.318 40.447 40.800 -0.058 0.000 0.966 176 D HN 0.491 nan 8.370 nan 0.000 0.456 177 A N 0.872 123.550 122.820 -0.236 0.000 1.858 177 A HA -0.125 4.202 4.320 0.012 0.000 0.216 177 A C 2.429 179.783 177.584 -0.385 0.000 1.190 177 A CA 1.032 52.882 52.037 -0.312 0.000 0.617 177 A CB -0.856 17.985 19.000 -0.265 0.000 0.827 177 A HN 0.198 nan 8.150 nan 0.000 0.443 178 L N -0.960 120.034 121.223 -0.381 0.000 2.093 178 L HA -0.154 4.194 4.340 0.012 0.000 0.208 178 L C 3.077 179.591 176.870 -0.594 0.000 1.085 178 L CA 0.942 55.532 54.840 -0.418 0.000 0.755 178 L CB -0.579 41.266 42.059 -0.358 0.000 0.904 178 L HN 0.458 nan 8.230 nan 0.000 0.435 179 A N -0.263 122.182 122.820 -0.625 0.000 1.873 179 A HA -0.174 4.153 4.320 0.012 0.000 0.215 179 A C 2.369 179.438 177.584 -0.858 0.000 1.186 179 A CA 2.188 53.602 52.037 -1.040 0.000 0.616 179 A CB -0.868 17.645 19.000 -0.812 0.000 0.823 179 A HN 0.340 nan 8.150 nan 0.000 0.442 180 T N 0.635 115.008 114.554 -0.303 0.000 2.684 180 T HA -0.127 4.230 4.350 0.012 0.000 0.267 180 T C 1.761 176.360 174.700 -0.168 0.000 1.036 180 T CA 1.686 63.774 62.100 -0.021 0.000 1.148 180 T CB -0.406 68.416 68.868 -0.077 0.000 0.863 180 T HN 0.363 nan 8.240 nan 0.000 0.436 181 L N 0.599 121.597 121.223 -0.376 0.000 2.217 181 L HA -0.002 4.345 4.340 0.012 0.000 0.211 181 L C 2.706 179.486 176.870 -0.150 0.000 1.107 181 L CA 0.709 55.320 54.840 -0.382 0.000 0.783 181 L CB -0.327 41.125 42.059 -1.011 0.000 0.919 181 L HN 0.210 nan 8.230 nan 0.000 0.442 182 S N -0.611 114.858 115.700 -0.386 0.000 2.406 182 S HA 0.036 4.513 4.470 0.012 0.000 0.224 182 S C 1.428 175.928 174.600 -0.166 0.000 1.030 182 S CA 0.839 58.798 58.200 -0.403 0.000 0.958 182 S CB -0.027 62.564 63.200 -1.015 0.000 0.811 182 S HN 0.276 nan 8.310 nan 0.000 0.489 183 F N 1.015 120.904 119.950 -0.101 0.000 2.731 183 F HA 0.380 4.915 4.527 0.013 0.000 0.298 183 F C 0.866 176.732 175.800 0.109 0.000 1.106 183 F CA -0.408 57.580 58.000 -0.020 0.000 1.329 183 F CB -0.571 38.356 39.000 -0.121 0.000 1.100 183 F HN 0.073 nan 8.300 nan 0.000 0.592 184 N N -1.569 117.297 118.700 0.277 0.000 2.377 184 N HA 0.060 4.807 4.740 0.012 0.000 0.259 184 N C -1.086 174.571 175.510 0.245 0.000 1.332 184 N CA 0.063 53.257 53.050 0.239 0.000 0.877 184 N CB 0.588 39.216 38.487 0.235 0.000 1.299 184 N HN 0.049 nan 8.380 nan 0.000 0.501 185 Y N -0.027 120.305 120.300 0.053 0.000 2.520 185 Y HA 0.374 4.932 4.550 0.014 0.000 0.339 185 Y C -2.358 173.588 175.900 0.077 0.000 1.113 185 Y CA -2.160 55.964 58.100 0.040 0.000 1.255 185 Y CB 1.228 39.683 38.460 -0.008 0.000 1.099 185 Y HN -0.011 nan 8.280 nan 0.000 0.628 186 P HA -0.261 nan 4.420 nan 0.000 0.217 186 P C 1.639 178.851 177.300 -0.147 0.000 1.158 186 P CA 1.967 65.012 63.100 -0.091 0.000 0.887 186 P CB 0.235 31.885 31.700 -0.083 0.000 0.792 187 R N -0.198 120.077 120.500 -0.376 0.000 2.103 187 R HA -0.121 4.226 4.340 0.012 0.000 0.242 187 R C 1.242 177.519 176.300 -0.039 0.000 1.142 187 R CA 1.615 57.559 56.100 -0.261 0.000 0.960 187 R CB -0.052 30.006 30.300 -0.404 0.000 0.858 187 R HN 0.136 nan 8.270 nan 0.000 0.439 188 R N -1.447 119.122 120.500 0.116 0.000 2.659 188 R HA 0.254 4.601 4.340 0.012 0.000 0.418 188 R C 1.030 177.595 176.300 0.443 0.000 1.076 188 R CA 0.264 56.576 56.100 0.354 0.000 1.093 188 R CB 1.189 31.849 30.300 0.601 0.000 1.400 188 R HN 0.151 nan 8.270 nan 0.000 0.583 189 A N 1.532 124.518 122.820 0.276 0.000 1.940 189 A HA -0.199 4.128 4.320 0.012 0.000 0.219 189 A C 1.811 179.506 177.584 0.186 0.000 1.176 189 A CA 1.353 53.530 52.037 0.233 0.000 0.631 189 A CB -0.067 19.026 19.000 0.156 0.000 0.814 189 A HN 0.330 nan 8.150 nan 0.000 0.446 190 E N -1.809 118.484 120.200 0.155 0.000 2.072 190 E HA -0.182 4.176 4.350 0.012 0.000 0.191 190 E C 1.900 178.558 176.600 0.096 0.000 0.985 190 E CA 1.337 57.810 56.400 0.121 0.000 0.801 190 E CB -0.312 29.448 29.700 0.101 0.000 0.750 190 E HN 0.803 nan 8.360 nan 0.000 0.452 191 Y N 0.671 120.951 120.300 -0.033 0.000 2.114 191 Y HA -0.242 4.315 4.550 0.011 0.000 0.284 191 Y C 1.832 177.599 175.900 -0.222 0.000 1.143 191 Y CA 1.543 59.537 58.100 -0.176 0.000 1.135 191 Y CB -0.429 37.829 38.460 -0.336 0.000 0.980 191 Y HN -0.080 nan 8.280 nan 0.000 0.499 192 F N -0.180 119.700 119.950 -0.116 0.000 2.293 192 F HA -0.138 4.396 4.527 0.012 0.000 0.300 192 F C 2.604 178.239 175.800 -0.274 0.000 1.086 192 F CA 1.513 59.356 58.000 -0.262 0.000 1.375 192 F CB -0.780 38.146 39.000 -0.123 0.000 1.045 192 F HN -0.016 nan 8.300 nan 0.000 0.516 193 S N -0.222 115.463 115.700 -0.025 0.000 2.383 193 S HA -0.093 4.384 4.470 0.012 0.000 0.227 193 S C 2.495 177.144 174.600 0.082 0.000 1.026 193 S CA 1.086 59.277 58.200 -0.016 0.000 0.981 193 S CB -0.893 62.391 63.200 0.141 0.000 0.818 193 S HN 0.489 nan 8.310 nan 0.000 0.472 194 G N 1.755 110.547 108.800 -0.014 0.000 2.408 194 G HA2 -0.162 3.806 3.960 0.012 0.000 0.217 194 G HA3 -0.162 3.806 3.960 0.012 0.000 0.217 194 G C 1.331 176.192 174.900 -0.065 0.000 1.150 194 G CA 0.505 45.592 45.100 -0.021 0.000 0.776 194 G HN 0.363 nan 8.290 nan 0.000 0.542 195 E N 0.147 120.224 120.200 -0.206 0.000 2.072 195 E HA -0.076 4.282 4.350 0.012 0.000 0.191 195 E C 2.473 179.070 176.600 -0.004 0.000 0.985 195 E CA 0.507 56.813 56.400 -0.157 0.000 0.801 195 E CB -0.467 29.076 29.700 -0.262 0.000 0.750 195 E HN 0.394 nan 8.360 nan 0.000 0.452 196 L N 1.759 122.965 121.223 -0.029 0.000 2.046 196 L HA -0.152 4.196 4.340 0.012 0.000 0.208 196 L C 2.342 179.346 176.870 0.223 0.000 1.077 196 L CA 1.994 56.838 54.840 0.007 0.000 0.747 196 L CB -0.510 41.341 42.059 -0.347 0.000 0.896 196 L HN 0.109 nan 8.230 nan 0.000 0.432 197 E N -1.233 119.150 120.200 0.304 0.000 2.058 197 E HA -0.245 4.112 4.350 0.012 0.000 0.194 197 E C 1.844 178.493 176.600 0.082 0.000 0.997 197 E CA 2.028 58.580 56.400 0.252 0.000 0.801 197 E CB -0.173 29.651 29.700 0.206 0.000 0.746 197 E HN 0.552 nan 8.360 nan 0.000 0.450 198 T N 0.555 115.161 114.554 0.087 0.000 2.788 198 T HA -0.148 4.209 4.350 0.012 0.000 0.268 198 T C 1.357 176.121 174.700 0.105 0.000 1.044 198 T CA 1.212 63.355 62.100 0.072 0.000 1.139 198 T CB -0.449 68.468 68.868 0.082 0.000 0.867 198 T HN 0.268 nan 8.240 nan 0.000 0.454 199 F N 1.899 121.848 119.950 -0.002 0.000 2.102 199 F HA -0.010 4.524 4.527 0.012 0.000 0.298 199 F C 1.848 177.659 175.800 0.019 0.000 1.105 199 F CA 1.086 59.079 58.000 -0.010 0.000 1.239 199 F CB -0.554 38.435 39.000 -0.018 0.000 0.991 199 F HN 0.051 nan 8.300 nan 0.000 0.474 200 L N -0.302 120.879 121.223 -0.070 0.000 2.093 200 L HA -0.218 4.129 4.340 0.012 0.000 0.208 200 L C 2.483 179.365 176.870 0.021 0.000 1.085 200 L CA 1.006 55.782 54.840 -0.107 0.000 0.755 200 L CB -0.755 41.289 42.059 -0.025 0.000 0.904 200 L HN 0.231 nan 8.230 nan 0.000 0.435 201 L N -1.064 120.171 121.223 0.021 0.000 2.093 201 L HA -0.208 4.140 4.340 0.012 0.000 0.208 201 L C 2.639 179.508 176.870 -0.003 0.000 1.085 201 L CA 1.247 56.118 54.840 0.051 0.000 0.755 201 L CB -0.330 41.696 42.059 -0.054 0.000 0.904 201 L HN 0.284 nan 8.230 nan 0.000 0.435 202 M N -0.615 118.947 119.600 -0.064 0.000 2.086 202 M HA -0.197 4.290 4.480 0.012 0.000 0.261 202 M C 2.545 178.754 176.300 -0.151 0.000 1.067 202 M CA 2.000 57.239 55.300 -0.101 0.000 1.116 202 M CB -0.514 31.935 32.600 -0.252 0.000 1.348 202 M HN 0.307 nan 8.290 nan 0.000 0.407 203 A N 0.104 122.747 122.820 -0.295 0.000 1.902 203 A HA -0.196 4.131 4.320 0.012 0.000 0.217 203 A C 2.158 179.672 177.584 -0.116 0.000 1.181 203 A CA 1.871 53.745 52.037 -0.271 0.000 0.623 203 A CB -0.731 17.992 19.000 -0.461 0.000 0.818 203 A HN 0.463 nan 8.150 nan 0.000 0.443 204 R N -0.436 120.024 120.500 -0.067 0.000 2.073 204 R HA -0.153 4.194 4.340 0.012 0.000 0.234 204 R C 1.560 177.836 176.300 -0.039 0.000 1.134 204 R CA 1.810 57.878 56.100 -0.054 0.000 0.952 204 R CB -0.320 29.935 30.300 -0.074 0.000 0.850 204 R HN 0.458 nan 8.270 nan 0.000 0.433 205 D N 0.636 121.028 120.400 -0.012 0.000 2.077 205 D HA -0.149 4.499 4.640 0.012 0.000 0.193 205 D C 1.400 177.731 176.300 0.051 0.000 0.989 205 D CA 1.219 55.232 54.000 0.022 0.000 0.831 205 D CB -0.211 40.622 40.800 0.054 0.000 0.979 205 D HN 0.245 nan 8.370 nan 0.000 0.449 206 E N 0.689 120.930 120.200 0.068 0.000 2.512 206 E HA -0.039 4.319 4.350 0.012 0.000 0.195 206 E C 0.181 176.820 176.600 0.064 0.000 1.083 206 E CA 0.044 56.516 56.400 0.120 0.000 0.873 206 E CB -0.025 29.767 29.700 0.154 0.000 0.897 206 E HN 0.410 nan 8.360 nan 0.000 0.514 207 Q N 0.596 120.408 119.800 0.020 0.000 2.480 207 Q HA -0.160 4.187 4.340 0.012 0.000 0.265 207 Q C -0.600 175.387 176.000 -0.022 0.000 1.072 207 Q CA 0.727 56.527 55.803 -0.005 0.000 1.018 207 Q CB -1.068 27.675 28.738 0.008 0.000 1.433 207 Q HN 0.273 nan 8.270 nan 0.000 0.513 208 D N 0.925 121.302 120.400 -0.039 0.000 2.313 208 D HA 0.118 4.765 4.640 0.012 0.000 0.247 208 D C 0.043 176.308 176.300 -0.059 0.000 1.094 208 D CA -0.230 53.738 54.000 -0.053 0.000 0.925 208 D CB 0.778 41.538 40.800 -0.067 0.000 1.188 208 D HN 0.033 nan 8.370 nan 0.000 0.430 209 D N 1.426 121.802 120.400 -0.041 0.000 2.325 209 D HA 0.071 4.718 4.640 0.012 0.000 0.251 209 D C -1.479 174.819 176.300 -0.003 0.000 1.196 209 D CA -1.867 52.122 54.000 -0.018 0.000 0.866 209 D CB 1.236 42.030 40.800 -0.009 0.000 1.101 209 D HN -0.010 nan 8.370 nan 0.000 0.476 210 P HA -0.143 nan 4.420 nan 0.000 0.221 210 P C 1.444 178.886 177.300 0.236 0.000 1.145 210 P CA 0.773 63.906 63.100 0.055 0.000 0.795 210 P CB 0.378 32.094 31.700 0.027 0.000 0.775 211 L N -1.066 120.234 121.223 0.128 0.000 2.418 211 L HA 0.042 4.390 4.340 0.012 0.000 0.218 211 L C 2.070 178.981 176.870 0.068 0.000 1.125 211 L CA 0.836 55.738 54.840 0.105 0.000 0.835 211 L CB -0.745 41.356 42.059 0.070 0.000 0.953 211 L HN -0.036 nan 8.230 nan 0.000 0.454 212 N N -0.579 118.148 118.700 0.045 0.000 2.395 212 N HA 0.077 4.824 4.740 0.012 0.000 0.175 212 N C 0.216 175.704 175.510 -0.037 0.000 1.029 212 N CA -0.027 53.017 53.050 -0.010 0.000 0.897 212 N CB 0.264 38.724 38.487 -0.046 0.000 0.991 212 N HN 0.157 nan 8.380 nan 0.000 0.441 213 L N 1.811 123.047 121.223 0.022 0.000 2.410 213 L HA 0.187 4.535 4.340 0.012 0.000 0.273 213 L C 0.075 176.980 176.870 0.058 0.000 1.152 213 L CA 0.339 55.178 54.840 -0.001 0.000 0.855 213 L CB 0.586 42.771 42.059 0.211 0.000 1.129 213 L HN 0.033 nan 8.230 nan 0.000 0.463 214 K N 1.726 122.162 120.400 0.060 0.000 2.340 214 K HA 0.862 5.189 4.320 0.012 0.000 0.244 214 K C -0.025 176.714 176.600 0.233 0.000 0.973 214 K CA -0.664 55.687 56.287 0.105 0.000 0.828 214 K CB 2.442 34.975 32.500 0.054 0.000 1.226 214 K HN 0.737 nan 8.250 nan 0.000 0.437 215 G N 0.047 108.936 108.800 0.148 0.000 2.529 215 G HA2 0.173 4.140 3.960 0.012 0.000 0.238 215 G HA3 0.173 4.140 3.960 0.012 0.000 0.238 215 G C -0.952 174.003 174.900 0.091 0.000 1.207 215 G CA -0.431 44.753 45.100 0.139 0.000 0.928 215 G HN 0.589 nan 8.290 nan 0.000 0.495 216 S N -0.816 114.923 115.700 0.066 0.000 2.634 216 S HA 0.457 4.934 4.470 0.012 0.000 0.261 216 S C 0.960 175.668 174.600 0.181 0.000 1.271 216 S CA -0.204 58.045 58.200 0.081 0.000 0.985 216 S CB 0.705 63.925 63.200 0.032 0.000 0.968 216 S HN 0.444 nan 8.310 nan 0.000 0.568 217 F N -0.071 119.834 119.950 -0.076 0.000 2.451 217 F HA 0.041 4.577 4.527 0.015 0.000 0.299 217 F C 2.333 178.034 175.800 -0.165 0.000 1.101 217 F CA 0.433 58.363 58.000 -0.117 0.000 1.436 217 F CB -0.094 38.840 39.000 -0.110 0.000 1.074 217 F HN 0.739 nan 8.300 nan 0.000 0.553 218 A N -0.526 122.335 122.820 0.068 0.000 2.348 218 A HA 0.444 4.771 4.320 0.012 0.000 0.224 218 A C 1.567 179.175 177.584 0.040 0.000 1.227 218 A CA 0.660 52.708 52.037 0.018 0.000 0.885 218 A CB -0.388 18.704 19.000 0.153 0.000 0.933 218 A HN 0.433 nan 8.150 nan 0.000 0.506 219 G N -1.426 107.360 108.800 -0.024 0.000 2.132 219 G HA2 0.116 4.084 3.960 0.012 0.000 0.234 219 G HA3 0.116 4.084 3.960 0.012 0.000 0.234 219 G C 0.389 175.271 174.900 -0.030 0.000 0.989 219 G CA 0.231 45.285 45.100 -0.078 0.000 0.676 219 G HN 1.554 nan 8.290 nan 0.000 0.522 220 A N -0.243 122.582 122.820 0.008 0.000 2.388 220 A HA 0.849 5.176 4.320 0.012 0.000 0.257 220 A C 0.359 177.941 177.584 -0.002 0.000 1.095 220 A CA 0.426 52.466 52.037 0.004 0.000 0.791 220 A CB 0.420 19.415 19.000 -0.010 0.000 1.029 220 A HN 0.666 nan 8.150 nan 0.000 0.489 221 M N 1.398 120.970 119.600 -0.046 0.000 2.518 221 M HA 0.606 5.093 4.480 0.012 0.000 0.300 221 M C 0.526 176.512 176.300 -0.524 0.000 1.175 221 M CA 0.394 55.568 55.300 -0.211 0.000 0.890 221 M CB 2.292 34.742 32.600 -0.251 0.000 1.710 221 M HN 1.529 nan 8.290 nan 0.000 0.453 222 G N 0.384 108.636 108.800 -0.913 0.000 2.698 222 G HA2 -0.282 3.686 3.960 0.012 0.000 0.233 222 G HA3 -0.282 3.686 3.960 0.012 0.000 0.233 222 G C -0.114 174.537 174.900 -0.414 0.000 1.352 222 G CA 0.160 44.621 45.100 -1.065 0.000 0.879 222 G HN 0.802 nan 8.290 nan 0.000 0.567 223 Y N 0.614 120.711 120.300 -0.339 0.000 2.151 223 Y HA -0.033 4.525 4.550 0.014 0.000 0.284 223 Y C 3.033 178.820 175.900 -0.189 0.000 1.166 223 Y CA 2.903 60.885 58.100 -0.198 0.000 1.163 223 Y CB -0.268 38.104 38.460 -0.147 0.000 0.974 223 Y HN 0.721 nan 8.280 nan 0.000 0.511 224 G N -1.635 107.164 108.800 -0.001 0.000 3.088 224 G HA2 0.026 3.993 3.960 0.012 0.000 0.217 224 G HA3 0.026 3.993 3.960 0.012 0.000 0.217 224 G C 0.020 175.059 174.900 0.232 0.000 1.159 224 G CA -0.083 45.085 45.100 0.114 0.000 0.760 224 G HN 0.174 nan 8.290 nan 0.000 0.550 225 Q N -0.679 119.156 119.800 0.059 0.000 2.453 225 Q HA -0.172 4.176 4.340 0.012 0.000 0.330 225 Q C -0.701 175.359 176.000 0.100 0.000 1.417 225 Q CA 0.544 56.370 55.803 0.037 0.000 0.902 225 Q CB -1.967 26.780 28.738 0.015 0.000 1.154 225 Q HN 0.419 nan 8.270 nan 0.000 0.395 226 F N 0.479 120.336 119.950 -0.155 0.000 2.443 226 F HA 0.252 4.786 4.527 0.012 0.000 0.353 226 F C 1.340 177.094 175.800 -0.076 0.000 1.101 226 F CA -0.451 57.467 58.000 -0.137 0.000 1.226 226 F CB 0.591 39.571 39.000 -0.034 0.000 1.140 226 F HN 0.127 nan 8.300 nan 0.000 0.557 227 M N 5.467 125.066 119.600 -0.001 0.000 2.228 227 M HA 0.166 4.654 4.480 0.012 0.000 0.326 227 M C -1.251 175.119 176.300 0.117 0.000 1.122 227 M CA -2.195 53.123 55.300 0.030 0.000 1.161 227 M CB 0.328 32.924 32.600 -0.006 0.000 1.437 227 M HN 0.238 nan 8.290 nan 0.000 0.465 228 P HA -0.159 nan 4.420 nan 0.000 0.216 228 P C 1.379 178.793 177.300 0.190 0.000 1.153 228 P CA 1.981 65.182 63.100 0.168 0.000 0.858 228 P CB -0.004 31.778 31.700 0.136 0.000 0.789 229 S N -2.001 113.749 115.700 0.083 0.000 2.402 229 S HA -0.084 4.394 4.470 0.012 0.000 0.229 229 S C 2.032 176.669 174.600 0.061 0.000 1.021 229 S CA 1.448 59.679 58.200 0.052 0.000 0.974 229 S CB -1.326 61.871 63.200 -0.006 0.000 0.800 229 S HN 0.026 nan 8.310 nan 0.000 0.484 230 S N 0.713 116.480 115.700 0.111 0.000 2.387 230 S HA 0.024 4.502 4.470 0.012 0.000 0.226 230 S C 1.457 176.253 174.600 0.327 0.000 1.026 230 S CA 0.929 59.221 58.200 0.153 0.000 0.972 230 S CB -0.589 62.502 63.200 -0.181 0.000 0.814 230 S HN 0.726 nan 8.310 nan 0.000 0.477 231 Y N 2.629 123.122 120.300 0.323 0.000 2.114 231 Y HA -0.159 4.398 4.550 0.012 0.000 0.284 231 Y C 2.334 178.334 175.900 0.166 0.000 1.143 231 Y CA 2.056 60.366 58.100 0.350 0.000 1.135 231 Y CB -0.296 38.307 38.460 0.238 0.000 0.980 231 Y HN 0.051 nan 8.280 nan 0.000 0.499 232 K N -0.025 120.504 120.400 0.215 0.000 2.063 232 K HA -0.254 4.073 4.320 0.012 0.000 0.208 232 K C 1.938 178.441 176.600 -0.162 0.000 1.048 232 K CA 2.268 58.573 56.287 0.030 0.000 0.928 232 K CB -0.168 32.387 32.500 0.092 0.000 0.713 232 K HN 0.566 nan 8.250 nan 0.000 0.442 233 Q N -1.607 118.013 119.800 -0.300 0.000 2.250 233 Q HA -0.057 4.291 4.340 0.012 0.000 0.200 233 Q C 0.901 176.484 176.000 -0.695 0.000 0.941 233 Q CA 0.913 56.332 55.803 -0.641 0.000 0.872 233 Q CB 0.347 28.401 28.738 -1.141 0.000 0.965 233 Q HN 0.399 nan 8.270 nan 0.000 0.480 234 Y N -1.013 119.337 120.300 0.083 0.000 2.423 234 Y HA 0.435 4.992 4.550 0.012 0.000 0.257 234 Y C 0.533 176.552 175.900 0.198 0.000 1.087 234 Y CA -0.695 57.494 58.100 0.149 0.000 1.258 234 Y CB 0.266 38.858 38.460 0.218 0.000 1.237 234 Y HN -0.100 nan 8.280 nan 0.000 0.517 235 A N 1.769 124.738 122.820 0.248 0.000 2.462 235 A HA 0.537 4.864 4.320 0.012 0.000 0.243 235 A C 0.053 177.604 177.584 -0.055 0.000 1.076 235 A CA 0.028 52.083 52.037 0.030 0.000 0.773 235 A CB -0.056 18.828 19.000 -0.194 0.000 1.010 235 A HN 0.264 nan 8.150 nan 0.000 0.493 236 V N -0.302 119.600 119.914 -0.021 0.000 2.962 236 V HA 0.589 4.716 4.120 0.012 0.000 0.313 236 V C -0.470 175.686 176.094 0.102 0.000 1.099 236 V CA -0.845 61.490 62.300 0.059 0.000 0.971 236 V CB 2.006 33.926 31.823 0.163 0.000 1.028 236 V HN 0.768 nan 8.190 nan 0.000 0.430 237 D N 2.004 122.480 120.400 0.127 0.000 2.551 237 D HA 0.191 4.838 4.640 0.012 0.000 0.223 237 D C 0.507 176.937 176.300 0.215 0.000 1.144 237 D CA -0.310 53.776 54.000 0.144 0.000 1.025 237 D CB -0.092 40.766 40.800 0.097 0.000 1.085 237 D HN 0.530 nan 8.370 nan 0.000 0.506 238 F N 1.442 121.423 119.950 0.052 0.000 2.407 238 F HA -0.095 4.439 4.527 0.011 0.000 0.299 238 F C 2.429 178.260 175.800 0.052 0.000 1.097 238 F CA 1.125 59.165 58.000 0.066 0.000 1.422 238 F CB -0.090 38.947 39.000 0.061 0.000 1.067 238 F HN 0.356 nan 8.300 nan 0.000 0.539 239 S N -0.865 114.902 115.700 0.112 0.000 2.489 239 S HA 0.170 4.648 4.470 0.012 0.000 0.228 239 S C 1.878 176.480 174.600 0.005 0.000 0.995 239 S CA 0.594 58.814 58.200 0.035 0.000 0.934 239 S CB -0.525 62.722 63.200 0.077 0.000 0.771 239 S HN 0.665 nan 8.310 nan 0.000 0.522 240 G N 2.474 111.290 108.800 0.027 0.000 2.143 240 G HA2 -0.269 3.698 3.960 0.012 0.000 0.248 240 G HA3 -0.269 3.698 3.960 0.012 0.000 0.248 240 G C 0.281 175.210 174.900 0.048 0.000 0.991 240 G CA 0.433 45.544 45.100 0.019 0.000 0.689 240 G HN 0.764 nan 8.290 nan 0.000 0.522 241 D N -0.271 120.181 120.400 0.086 0.000 2.340 241 D HA 0.355 5.002 4.640 0.012 0.000 0.220 241 D C 1.806 178.212 176.300 0.178 0.000 1.039 241 D CA 0.603 54.675 54.000 0.120 0.000 0.866 241 D CB -0.528 40.351 40.800 0.131 0.000 0.913 241 D HN 1.569 nan 8.370 nan 0.000 0.523 242 G N -0.196 108.669 108.800 0.108 0.000 2.176 242 G HA2 -0.222 3.746 3.960 0.012 0.000 0.253 242 G HA3 -0.222 3.746 3.960 0.012 0.000 0.253 242 G C -0.042 174.756 174.900 -0.169 0.000 0.979 242 G CA 0.039 45.138 45.100 -0.001 0.000 0.641 242 G HN 0.576 nan 8.290 nan 0.000 0.530 243 H N -0.569 118.548 119.070 0.078 0.000 2.600 243 H HA 0.470 5.034 4.556 0.012 0.000 0.357 243 H C -0.140 175.265 175.328 0.129 0.000 1.106 243 H CA -0.735 55.376 56.048 0.104 0.000 1.193 243 H CB 1.650 31.474 29.762 0.103 0.000 1.594 243 H HN 0.148 nan 8.280 nan 0.000 0.526 244 I N 3.216 123.933 120.570 0.246 0.000 2.291 244 I HA 0.011 4.189 4.170 0.012 0.000 0.292 244 I C 0.338 176.672 176.117 0.361 0.000 1.064 244 I CA -0.169 61.273 61.300 0.238 0.000 1.269 244 I CB 0.083 38.152 38.000 0.116 0.000 1.418 244 I HN 0.309 nan 8.210 nan 0.000 0.485 245 N N 7.109 125.979 118.700 0.282 0.000 2.479 245 N HA 0.309 5.056 4.740 0.012 0.000 0.261 245 N C 0.458 176.107 175.510 0.232 0.000 0.979 245 N CA -0.446 52.794 53.050 0.317 0.000 0.930 245 N CB 1.458 40.117 38.487 0.287 0.000 1.172 245 N HN 0.530 nan 8.380 nan 0.000 0.499 246 L N 1.465 122.788 121.223 0.168 0.000 2.362 246 L HA 0.022 4.370 4.340 0.012 0.000 0.219 246 L C 1.056 177.797 176.870 -0.215 0.000 1.134 246 L CA 0.682 55.407 54.840 -0.191 0.000 0.807 246 L CB -0.037 41.711 42.059 -0.520 0.000 0.927 246 L HN 0.561 nan 8.230 nan 0.000 0.447 247 W N -0.463 120.944 121.300 0.179 0.000 3.316 247 W HA 0.129 4.792 4.660 0.006 0.000 0.327 247 W C 0.509 177.232 176.519 0.341 0.000 1.232 247 W CA -0.422 57.083 57.345 0.267 0.000 1.805 247 W CB 0.229 29.778 29.460 0.148 0.000 1.090 247 W HN 0.011 nan 8.180 nan 0.000 0.654 248 D N 1.960 122.556 120.400 0.326 0.000 2.317 248 D HA 0.090 4.737 4.640 0.012 0.000 0.234 248 D C -1.205 175.014 176.300 -0.135 0.000 1.112 248 D CA -2.112 51.978 54.000 0.150 0.000 0.840 248 D CB 2.277 43.157 40.800 0.134 0.000 1.078 248 D HN -0.141 nan 8.370 nan 0.000 0.486 249 P HA -0.169 nan 4.420 nan 0.000 0.216 249 P C 1.585 178.557 177.300 -0.546 0.000 1.150 249 P CA 0.630 63.149 63.100 -0.968 0.000 0.843 249 P CB 0.499 31.442 31.700 -1.262 0.000 0.787 250 V N 0.948 120.688 119.914 -0.291 0.000 2.307 250 V HA -0.193 3.935 4.120 0.012 0.000 0.245 250 V C 2.261 178.396 176.094 0.070 0.000 1.045 250 V CA 2.308 64.580 62.300 -0.047 0.000 1.024 250 V CB -1.402 30.464 31.823 0.070 0.000 0.651 250 V HN 0.034 nan 8.190 nan 0.000 0.449 251 D N 0.516 120.938 120.400 0.036 0.000 2.117 251 D HA -0.113 4.534 4.640 0.012 0.000 0.197 251 D C 2.219 178.462 176.300 -0.096 0.000 0.987 251 D CA 1.624 55.656 54.000 0.054 0.000 0.829 251 D CB -0.380 40.454 40.800 0.057 0.000 0.961 251 D HN 0.416 nan 8.370 nan 0.000 0.460 252 A N 0.468 123.183 122.820 -0.175 0.000 1.902 252 A HA -0.150 4.177 4.320 0.012 0.000 0.217 252 A C 2.354 179.790 177.584 -0.247 0.000 1.181 252 A CA 0.953 52.833 52.037 -0.262 0.000 0.623 252 A CB -0.746 18.120 19.000 -0.223 0.000 0.818 252 A HN 0.202 nan 8.150 nan 0.000 0.443 253 I N -0.337 120.108 120.570 -0.208 0.000 2.127 253 I HA -0.238 3.939 4.170 0.012 0.000 0.241 253 I C 2.707 178.590 176.117 -0.389 0.000 1.075 253 I CA 1.354 62.525 61.300 -0.215 0.000 1.334 253 I CB -0.561 37.367 38.000 -0.119 0.000 1.040 253 I HN 0.402 nan 8.210 nan 0.000 0.405 254 G N -0.507 107.952 108.800 -0.568 0.000 2.408 254 G HA2 -0.202 3.765 3.960 0.012 0.000 0.217 254 G HA3 -0.202 3.765 3.960 0.012 0.000 0.217 254 G C 1.750 176.302 174.900 -0.580 0.000 1.150 254 G CA 0.897 45.360 45.100 -1.062 0.000 0.776 254 G HN 0.360 nan 8.290 nan 0.000 0.542 255 S N -0.027 115.474 115.700 -0.332 0.000 2.368 255 S HA -0.094 4.384 4.470 0.012 0.000 0.224 255 S C 2.486 177.131 174.600 0.075 0.000 1.029 255 S CA 1.071 59.163 58.200 -0.180 0.000 0.988 255 S CB -0.211 62.728 63.200 -0.436 0.000 0.838 255 S HN 0.177 nan 8.310 nan 0.000 0.462 256 V N 1.959 121.870 119.914 -0.006 0.000 2.343 256 V HA -0.181 3.946 4.120 0.012 0.000 0.247 256 V C 2.616 178.745 176.094 0.058 0.000 1.051 256 V CA 1.645 64.057 62.300 0.186 0.000 1.036 256 V CB -1.156 30.637 31.823 -0.051 0.000 0.654 256 V HN 0.533 nan 8.190 nan 0.000 0.451 257 A N 0.436 123.102 122.820 -0.257 0.000 1.877 257 A HA -0.275 4.052 4.320 0.012 0.000 0.216 257 A C 2.079 179.426 177.584 -0.396 0.000 1.186 257 A CA 2.284 54.106 52.037 -0.359 0.000 0.620 257 A CB -0.824 17.926 19.000 -0.417 0.000 0.822 257 A HN 0.589 nan 8.150 nan 0.000 0.443 258 N N -1.609 116.654 118.700 -0.729 0.000 2.166 258 N HA -0.198 4.549 4.740 0.012 0.000 0.186 258 N C 1.544 177.046 175.510 -0.014 0.000 1.019 258 N CA 1.782 54.504 53.050 -0.547 0.000 0.856 258 N CB -0.475 37.759 38.487 -0.422 0.000 0.993 258 N HN 0.534 nan 8.380 nan 0.000 0.426 259 Y N -0.263 120.041 120.300 0.006 0.000 2.145 259 Y HA -0.143 4.415 4.550 0.014 0.000 0.286 259 Y C 1.689 177.589 175.900 -0.000 0.000 1.145 259 Y CA 1.639 59.692 58.100 -0.079 0.000 1.148 259 Y CB -0.568 37.895 38.460 0.005 0.000 0.981 259 Y HN 0.037 nan 8.280 nan 0.000 0.507 260 F N 0.684 120.739 119.950 0.174 0.000 2.102 260 F HA -0.161 4.373 4.527 0.012 0.000 0.298 260 F C 2.595 178.500 175.800 0.175 0.000 1.105 260 F CA 2.123 60.205 58.000 0.137 0.000 1.239 260 F CB -0.676 38.259 39.000 -0.108 0.000 0.991 260 F HN -0.036 nan 8.300 nan 0.000 0.474 261 K N 0.264 120.848 120.400 0.306 0.000 2.057 261 K HA -0.163 4.164 4.320 0.012 0.000 0.207 261 K C 2.188 178.884 176.600 0.160 0.000 1.049 261 K CA 1.260 57.724 56.287 0.294 0.000 0.931 261 K CB -0.310 32.387 32.500 0.328 0.000 0.714 261 K HN 0.199 nan 8.250 nan 0.000 0.440 262 A N 0.292 123.135 122.820 0.038 0.000 2.019 262 A HA -0.142 4.185 4.320 0.012 0.000 0.219 262 A C 1.064 178.459 177.584 -0.315 0.000 1.164 262 A CA 1.445 53.406 52.037 -0.126 0.000 0.644 262 A CB -0.618 18.248 19.000 -0.224 0.000 0.805 262 A HN 0.464 nan 8.150 nan 0.000 0.449 263 H N -1.523 117.401 119.070 -0.244 0.000 2.538 263 H HA 0.386 4.949 4.556 0.013 0.000 0.286 263 H C 1.351 176.657 175.328 -0.038 0.000 1.035 263 H CA 0.524 56.439 56.048 -0.221 0.000 1.169 263 H CB 0.125 29.651 29.762 -0.393 0.000 1.417 263 H HN 0.576 nan 8.280 nan 0.000 0.567 264 G N -0.520 108.343 108.800 0.105 0.000 2.144 264 G HA2 -0.254 3.713 3.960 0.012 0.000 0.218 264 G HA3 -0.254 3.713 3.960 0.012 0.000 0.218 264 G C 0.066 175.089 174.900 0.206 0.000 0.988 264 G CA -0.222 44.959 45.100 0.137 0.000 0.659 264 G HN 0.458 nan 8.290 nan 0.000 0.522 265 W N 1.421 122.797 121.300 0.126 0.000 2.347 265 W HA 0.390 5.058 4.660 0.014 0.000 0.333 265 W C -0.315 176.301 176.519 0.160 0.000 1.383 265 W CA 0.423 57.876 57.345 0.180 0.000 1.283 265 W CB 0.748 30.382 29.460 0.290 0.000 1.253 265 W HN 0.122 nan 8.180 nan 0.000 0.563 266 V N 8.143 127.799 119.914 -0.430 0.000 2.333 266 V HA 0.059 4.186 4.120 0.012 0.000 0.274 266 V C 0.607 176.543 176.094 -0.263 0.000 1.028 266 V CA -0.832 61.334 62.300 -0.223 0.000 0.851 266 V CB 1.016 32.740 31.823 -0.166 0.000 1.000 266 V HN 0.402 nan 8.190 nan 0.000 0.456 267 K N 3.583 124.052 120.400 0.115 0.000 2.484 267 K HA 0.240 4.568 4.320 0.012 0.000 0.280 267 K C 1.330 178.051 176.600 0.200 0.000 1.013 267 K CA 1.193 57.662 56.287 0.303 0.000 1.029 267 K CB 0.092 32.792 32.500 0.334 0.000 0.902 267 K HN 1.071 nan 8.250 nan 0.000 0.481 268 G N 2.951 111.923 108.800 0.286 0.000 2.212 268 G HA2 -0.278 3.690 3.960 0.012 0.000 0.266 268 G HA3 -0.278 3.690 3.960 0.012 0.000 0.266 268 G C 0.036 175.011 174.900 0.125 0.000 0.978 268 G CA 0.456 45.693 45.100 0.228 0.000 0.632 268 G HN 0.756 nan 8.290 nan 0.000 0.537 269 D N 0.865 121.270 120.400 0.008 0.000 2.339 269 D HA 0.437 5.085 4.640 0.012 0.000 0.245 269 D C 0.986 177.260 176.300 -0.043 0.000 1.115 269 D CA -0.115 53.872 54.000 -0.022 0.000 0.917 269 D CB 0.415 41.154 40.800 -0.101 0.000 1.192 269 D HN 0.445 nan 8.370 nan 0.000 0.428 270 Q N 0.977 120.789 119.800 0.020 0.000 2.421 270 Q HA 0.126 4.474 4.340 0.012 0.000 0.255 270 Q C 0.822 176.722 176.000 -0.165 0.000 1.013 270 Q CA -0.520 55.283 55.803 0.000 0.000 0.895 270 Q CB 1.599 30.364 28.738 0.047 0.000 1.271 270 Q HN 0.305 nan 8.270 nan 0.000 0.460 271 V N 0.465 120.220 119.914 -0.266 0.000 2.403 271 V HA 0.175 4.303 4.120 0.012 0.000 0.239 271 V C 0.188 176.017 176.094 -0.441 0.000 1.041 271 V CA 1.370 63.371 62.300 -0.497 0.000 1.051 271 V CB 0.270 31.440 31.823 -1.088 0.000 0.704 271 V HN 0.833 nan 8.190 nan 0.000 0.472 272 A N -0.900 121.589 122.820 -0.553 0.000 2.589 272 A HA 0.708 5.036 4.320 0.012 0.000 0.296 272 A C -1.615 176.154 177.584 0.309 0.000 1.062 272 A CA -0.323 51.617 52.037 -0.161 0.000 0.686 272 A CB 1.969 20.784 19.000 -0.308 0.000 1.282 272 A HN -0.003 nan 8.150 nan 0.000 0.404 273 V N 2.932 123.095 119.914 0.414 0.000 2.531 273 V HA 0.437 4.565 4.120 0.012 0.000 0.301 273 V C 0.254 176.515 176.094 0.280 0.000 1.034 273 V CA -0.392 62.122 62.300 0.356 0.000 0.865 273 V CB 1.695 33.585 31.823 0.112 0.000 0.995 273 V HN 1.010 nan 8.190 nan 0.000 0.424 274 M N 3.936 123.412 119.600 -0.208 0.000 2.248 274 M HA 0.535 5.022 4.480 0.012 0.000 0.337 274 M C 0.250 176.422 176.300 -0.212 0.000 1.121 274 M CA 0.157 54.978 55.300 -0.798 0.000 1.155 274 M CB 0.892 32.747 32.600 -1.241 0.000 1.514 274 M HN 0.833 nan 8.290 nan 0.000 0.452 275 A N 4.133 126.869 122.820 -0.140 0.000 2.320 275 A HA 0.626 4.953 4.320 0.012 0.000 0.334 275 A C -0.876 176.705 177.584 -0.006 0.000 1.147 275 A CA -0.926 51.160 52.037 0.081 0.000 0.820 275 A CB 0.772 19.851 19.000 0.132 0.000 1.218 275 A HN 0.856 nan 8.150 nan 0.000 0.482 276 N N 0.077 118.792 118.700 0.025 0.000 2.473 276 N HA 0.651 5.398 4.740 0.012 0.000 0.291 276 N C 0.345 175.852 175.510 -0.006 0.000 1.083 276 N CA 1.125 54.176 53.050 0.002 0.000 0.951 276 N CB 1.547 40.035 38.487 0.001 0.000 1.164 276 N HN 1.453 nan 8.380 nan 0.000 0.480 277 G N 0.798 109.589 108.800 -0.015 0.000 2.592 277 G HA2 -0.100 3.867 3.960 0.012 0.000 0.684 277 G HA3 -0.100 3.867 3.960 0.012 0.000 0.684 277 G C -1.644 173.180 174.900 -0.125 0.000 1.291 277 G CA -0.782 44.281 45.100 -0.062 0.000 0.891 277 G HN 0.450 nan 8.290 nan 0.000 0.544 278 Q N -1.120 118.535 119.800 -0.243 0.000 2.423 278 Q HA 0.738 5.085 4.340 0.012 0.000 0.278 278 Q C -0.142 175.455 176.000 -0.671 0.000 1.097 278 Q CA -0.339 55.159 55.803 -0.508 0.000 0.809 278 Q CB 2.239 30.896 28.738 -0.134 0.000 1.391 278 Q HN 1.917 nan 8.270 nan 0.000 0.428 279 A N 1.934 124.086 122.820 -1.113 0.000 3.410 279 A HA 0.349 4.676 4.320 0.012 0.000 0.276 279 A C -1.672 175.699 177.584 -0.355 0.000 0.995 279 A CA -0.913 50.745 52.037 -0.632 0.000 0.934 279 A CB 0.339 18.956 19.000 -0.637 0.000 1.191 279 A HN 0.418 nan 8.150 nan 0.000 0.511 280 P HA -0.191 nan 4.420 nan 0.000 0.216 280 P C 1.647 178.934 177.300 -0.022 0.000 1.150 280 P CA 2.182 65.286 63.100 0.007 0.000 0.843 280 P CB 0.063 31.783 31.700 0.033 0.000 0.787 281 G N 0.446 109.211 108.800 -0.059 0.000 2.402 281 G HA2 -0.079 3.888 3.960 0.012 0.000 0.216 281 G HA3 -0.079 3.888 3.960 0.012 0.000 0.216 281 G C 0.905 175.778 174.900 -0.044 0.000 1.162 281 G CA 0.036 45.109 45.100 -0.046 0.000 0.777 281 G HN 0.220 nan 8.290 nan 0.000 0.539 282 L N 1.927 123.096 121.223 -0.090 0.000 2.455 282 L HA 0.188 4.535 4.340 0.012 0.000 0.272 282 L C -1.970 174.903 176.870 0.005 0.000 1.174 282 L CA -1.545 53.246 54.840 -0.082 0.000 0.869 282 L CB 0.580 42.444 42.059 -0.325 0.000 1.130 282 L HN 0.014 nan 8.230 nan 0.000 0.474 283 P HA 0.069 nan 4.420 nan 0.000 0.269 283 P C -1.230 176.138 177.300 0.114 0.000 1.209 283 P CA -0.175 62.971 63.100 0.078 0.000 0.776 283 P CB 0.548 32.294 31.700 0.077 0.000 0.876 284 N N -0.059 118.660 118.700 0.033 0.000 2.629 284 N HA 0.823 5.571 4.740 0.012 0.000 0.279 284 N C -0.693 174.800 175.510 -0.029 0.000 1.344 284 N CA -0.814 52.253 53.050 0.028 0.000 0.789 284 N CB 1.618 40.095 38.487 -0.017 0.000 1.508 284 N HN 0.626 nan 8.380 nan 0.000 0.516 285 G N -1.770 107.015 108.800 -0.025 0.000 2.334 285 G HA2 0.027 3.994 3.960 0.012 0.000 0.566 285 G HA3 0.027 3.994 3.960 0.012 0.000 0.566 285 G C -0.206 174.689 174.900 -0.008 0.000 1.413 285 G CA -0.471 44.595 45.100 -0.057 0.000 0.993 285 G HN 0.958 nan 8.290 nan 0.000 0.642 286 F N -0.424 119.587 119.950 0.101 0.000 2.408 286 F HA 0.187 4.722 4.527 0.013 0.000 0.300 286 F C 1.883 177.814 175.800 0.217 0.000 1.090 286 F CA 1.410 59.541 58.000 0.220 0.000 1.427 286 F CB -0.084 39.124 39.000 0.348 0.000 1.070 286 F HN 0.356 nan 8.300 nan 0.000 0.549 287 K N 0.746 120.947 120.400 -0.332 0.000 2.393 287 K HA 0.075 4.402 4.320 0.012 0.000 0.193 287 K C 0.829 177.330 176.600 -0.166 0.000 1.026 287 K CA 0.566 56.725 56.287 -0.212 0.000 1.064 287 K CB -0.086 32.187 32.500 -0.378 0.000 0.833 287 K HN 0.427 nan 8.250 nan 0.000 0.521 288 T N -0.222 114.252 114.554 -0.133 0.000 2.860 288 T HA 0.193 4.550 4.350 0.012 0.000 0.299 288 T C -0.185 174.390 174.700 -0.209 0.000 1.045 288 T CA -0.542 61.452 62.100 -0.175 0.000 1.071 288 T CB 1.393 70.240 68.868 -0.036 0.000 0.985 288 T HN -0.057 nan 8.240 nan 0.000 0.537 289 K N 1.378 121.511 120.400 -0.445 0.000 2.581 289 K HA 0.451 4.778 4.320 0.012 0.000 0.249 289 K C -2.121 174.145 176.600 -0.558 0.000 0.966 289 K CA -0.731 55.351 56.287 -0.342 0.000 0.811 289 K CB 1.350 33.702 32.500 -0.248 0.000 1.223 289 K HN 0.772 nan 8.250 nan 0.000 0.438 290 Y N 0.151 120.430 120.300 -0.034 0.000 2.553 290 Y HA 0.265 4.822 4.550 0.012 0.000 0.347 290 Y C 0.245 176.145 175.900 0.001 0.000 1.019 290 Y CA -0.864 57.221 58.100 -0.026 0.000 1.032 290 Y CB 2.164 40.600 38.460 -0.041 0.000 1.284 290 Y HN 0.572 nan 8.280 nan 0.000 0.466 291 S N 1.538 117.339 115.700 0.169 0.000 2.603 291 S HA 0.237 4.714 4.470 0.012 0.000 0.268 291 S C 0.911 175.598 174.600 0.144 0.000 1.317 291 S CA -0.662 57.609 58.200 0.119 0.000 1.012 291 S CB 0.645 63.892 63.200 0.078 0.000 0.926 291 S HN 0.562 nan 8.310 nan 0.000 0.539 292 I N 1.708 122.363 120.570 0.141 0.000 2.335 292 I HA -0.127 4.050 4.170 0.012 0.000 0.251 292 I C 2.740 178.932 176.117 0.124 0.000 1.129 292 I CA 1.481 62.887 61.300 0.175 0.000 1.402 292 I CB -1.982 36.097 38.000 0.131 0.000 1.069 292 I HN 0.906 nan 8.210 nan 0.000 0.424 293 S N 0.287 116.035 115.700 0.081 0.000 2.382 293 S HA -0.221 4.256 4.470 0.012 0.000 0.228 293 S C 1.956 176.580 174.600 0.040 0.000 1.027 293 S CA 1.380 59.611 58.200 0.052 0.000 0.991 293 S CB -0.027 63.196 63.200 0.039 0.000 0.823 293 S HN 0.523 nan 8.310 nan 0.000 0.469 294 Q N 0.200 120.032 119.800 0.052 0.000 2.079 294 Q HA 0.022 4.370 4.340 0.012 0.000 0.200 294 Q C 2.297 178.272 176.000 -0.041 0.000 0.974 294 Q CA 1.455 57.275 55.803 0.029 0.000 0.840 294 Q CB -0.277 28.520 28.738 0.097 0.000 0.898 294 Q HN 0.515 nan 8.270 nan 0.000 0.430 295 L N 0.117 121.315 121.223 -0.042 0.000 2.083 295 L HA -0.165 4.183 4.340 0.012 0.000 0.209 295 L C 2.478 179.303 176.870 -0.076 0.000 1.083 295 L CA 0.858 55.614 54.840 -0.141 0.000 0.752 295 L CB -0.556 41.416 42.059 -0.144 0.000 0.899 295 L HN 0.219 nan 8.230 nan 0.000 0.433 296 A N 0.103 122.930 122.820 0.013 0.000 1.898 296 A HA -0.134 4.194 4.320 0.012 0.000 0.216 296 A C 2.523 180.092 177.584 -0.025 0.000 1.181 296 A CA 1.590 53.638 52.037 0.017 0.000 0.620 296 A CB -0.640 18.382 19.000 0.037 0.000 0.819 296 A HN 0.382 nan 8.150 nan 0.000 0.442 297 A N -0.325 122.476 122.820 -0.031 0.000 2.019 297 A HA 0.228 4.555 4.320 0.012 0.000 0.219 297 A C 2.257 179.799 177.584 -0.070 0.000 1.164 297 A CA 1.710 53.723 52.037 -0.040 0.000 0.644 297 A CB -0.706 18.277 19.000 -0.028 0.000 0.805 297 A HN 1.061 nan 8.150 nan 0.000 0.449 298 A N -1.899 120.856 122.820 -0.110 0.000 2.235 298 A HA 0.407 4.734 4.320 0.012 0.000 0.208 298 A C 1.685 179.170 177.584 -0.165 0.000 1.172 298 A CA 1.241 53.183 52.037 -0.158 0.000 0.786 298 A CB -0.760 18.093 19.000 -0.245 0.000 0.804 298 A HN 1.832 nan 8.150 nan 0.000 0.479 299 G N -1.682 107.044 108.800 -0.123 0.000 2.148 299 G HA2 -0.148 3.819 3.960 0.012 0.000 0.203 299 G HA3 -0.148 3.819 3.960 0.012 0.000 0.203 299 G C -0.083 174.750 174.900 -0.112 0.000 0.993 299 G CA 0.071 45.104 45.100 -0.110 0.000 0.661 299 G HN 0.390 nan 8.290 nan 0.000 0.518 300 L N 1.169 122.329 121.223 -0.105 0.000 2.334 300 L HA 0.846 5.193 4.340 0.012 0.000 0.272 300 L C 0.567 177.495 176.870 0.096 0.000 1.020 300 L CA -0.346 54.463 54.840 -0.052 0.000 0.812 300 L CB 2.118 44.076 42.059 -0.168 0.000 1.264 300 L HN 0.350 nan 8.230 nan 0.000 0.439 301 T N -0.855 113.786 114.554 0.144 0.000 2.916 301 T HA 0.519 4.877 4.350 0.012 0.000 0.298 301 T C -2.909 171.866 174.700 0.125 0.000 1.031 301 T CA -1.978 60.194 62.100 0.121 0.000 0.993 301 T CB 2.073 70.962 68.868 0.034 0.000 1.045 301 T HN 0.270 nan 8.240 nan 0.000 0.454 302 P HA 0.241 nan 4.420 nan 0.000 0.275 302 P C 0.206 177.451 177.300 -0.092 0.000 1.227 302 P CA -0.268 62.696 63.100 -0.225 0.000 0.781 302 P CB 1.158 32.510 31.700 -0.581 0.000 0.906 303 Q N 0.415 120.180 119.800 -0.057 0.000 2.378 303 Q HA -0.029 4.318 4.340 0.012 0.000 0.205 303 Q C 0.509 176.493 176.000 -0.026 0.000 0.954 303 Q CA 0.956 56.736 55.803 -0.039 0.000 0.901 303 Q CB 0.240 28.947 28.738 -0.052 0.000 0.981 303 Q HN 0.529 nan 8.270 nan 0.000 0.483 304 Q N -0.151 119.628 119.800 -0.034 0.000 2.397 304 Q HA 0.403 4.750 4.340 0.012 0.000 0.275 304 Q C -2.615 173.362 176.000 -0.039 0.000 1.090 304 Q CA -2.308 53.492 55.803 -0.006 0.000 0.809 304 Q CB 1.655 30.421 28.738 0.047 0.000 1.362 304 Q HN -0.096 nan 8.270 nan 0.000 0.431 305 P HA 0.073 nan 4.420 nan 0.000 0.265 305 P C 0.182 177.474 177.300 -0.014 0.000 1.193 305 P CA 0.255 63.342 63.100 -0.022 0.000 0.765 305 P CB 0.495 32.197 31.700 0.005 0.000 0.823 306 L N 1.708 122.912 121.223 -0.032 0.000 2.628 306 L HA 0.200 4.547 4.340 0.012 0.000 0.229 306 L C 1.650 178.592 176.870 0.120 0.000 1.137 306 L CA 0.359 55.215 54.840 0.026 0.000 0.909 306 L CB -0.878 41.149 42.059 -0.052 0.000 1.137 306 L HN 0.704 nan 8.230 nan 0.000 0.470 307 G N 1.577 110.405 108.800 0.047 0.000 2.591 307 G HA2 -0.422 3.546 3.960 0.012 0.000 0.298 307 G HA3 -0.422 3.546 3.960 0.012 0.000 0.298 307 G C 0.467 175.346 174.900 -0.035 0.000 1.195 307 G CA 0.778 45.882 45.100 0.007 0.000 0.989 307 G HN 0.474 nan 8.290 nan 0.000 0.551 308 N N 0.693 119.317 118.700 -0.126 0.000 2.336 308 N HA 0.132 4.879 4.740 0.012 0.000 0.189 308 N C 0.212 175.629 175.510 -0.154 0.000 1.113 308 N CA -0.151 52.818 53.050 -0.135 0.000 0.858 308 N CB 0.076 38.474 38.487 -0.150 0.000 0.970 308 N HN 0.488 nan 8.380 nan 0.000 0.471 309 H N 1.167 120.230 119.070 -0.012 0.000 2.964 309 H HA 0.025 4.588 4.556 0.012 0.000 0.328 309 H C 0.720 176.051 175.328 0.005 0.000 1.030 309 H CA 0.688 56.733 56.048 -0.004 0.000 1.445 309 H CB 1.013 30.773 29.762 -0.003 0.000 1.449 309 H HN 0.257 nan 8.280 nan 0.000 0.581 310 Q N 1.840 121.715 119.800 0.124 0.000 2.280 310 Q HA 0.050 4.397 4.340 0.012 0.000 0.228 310 Q C 0.395 176.455 176.000 0.101 0.000 0.857 310 Q CA 0.292 56.146 55.803 0.085 0.000 0.939 310 Q CB 1.104 29.868 28.738 0.044 0.000 1.114 310 Q HN 0.772 nan 8.270 nan 0.000 0.514 311 Q N -1.011 118.861 119.800 0.120 0.000 2.495 311 Q HA 0.848 5.195 4.340 0.012 0.000 0.287 311 Q C -1.385 174.685 176.000 0.117 0.000 1.078 311 Q CA -1.116 54.751 55.803 0.108 0.000 0.793 311 Q CB 2.461 31.232 28.738 0.055 0.000 1.459 311 Q HN -0.059 nan 8.270 nan 0.000 0.422 312 A N 0.660 123.554 122.820 0.123 0.000 2.597 312 A HA 0.652 4.980 4.320 0.012 0.000 0.292 312 A C -0.980 176.672 177.584 0.113 0.000 1.057 312 A CA -0.357 51.749 52.037 0.114 0.000 0.674 312 A CB 1.455 20.587 19.000 0.219 0.000 1.278 312 A HN 0.964 nan 8.150 nan 0.000 0.416 313 S N -0.002 115.745 115.700 0.078 0.000 2.632 313 S HA 0.661 5.139 4.470 0.012 0.000 0.271 313 S C -0.372 174.278 174.600 0.083 0.000 1.260 313 S CA -0.470 57.783 58.200 0.089 0.000 1.010 313 S CB 1.201 64.450 63.200 0.083 0.000 0.965 313 S HN 1.692 nan 8.310 nan 0.000 0.534 314 L N 2.484 123.790 121.223 0.140 0.000 2.262 314 L HA 0.544 4.891 4.340 0.012 0.000 0.288 314 L C -1.146 175.737 176.870 0.023 0.000 1.035 314 L CA -0.511 54.354 54.840 0.042 0.000 0.820 314 L CB 0.203 42.268 42.059 0.010 0.000 1.204 314 L HN 0.734 nan 8.230 nan 0.000 0.424 315 L N 5.454 126.666 121.223 -0.018 0.000 2.309 315 L HA 0.631 4.978 4.340 0.012 0.000 0.282 315 L C -0.018 176.826 176.870 -0.045 0.000 1.036 315 L CA -0.647 54.147 54.840 -0.077 0.000 0.806 315 L CB 1.512 43.413 42.059 -0.264 0.000 1.220 315 L HN 0.590 nan 8.230 nan 0.000 0.429 316 R N 3.754 124.174 120.500 -0.134 0.000 2.483 316 R HA 0.579 4.926 4.340 0.012 0.000 0.303 316 R C -1.665 174.563 176.300 -0.120 0.000 0.987 316 R CA -0.553 55.375 56.100 -0.286 0.000 0.881 316 R CB 1.180 31.186 30.300 -0.489 0.000 1.177 316 R HN 0.618 nan 8.270 nan 0.000 0.451 317 L N 3.223 124.432 121.223 -0.023 0.000 2.295 317 L HA 0.308 4.655 4.340 0.012 0.000 0.285 317 L C -0.152 176.904 176.870 0.310 0.000 1.035 317 L CA -0.910 53.985 54.840 0.093 0.000 0.806 317 L CB 1.613 43.563 42.059 -0.180 0.000 1.214 317 L HN 0.536 nan 8.230 nan 0.000 0.426 318 D N 3.033 123.686 120.400 0.422 0.000 2.374 318 D HA 0.131 4.778 4.640 0.012 0.000 0.240 318 D C 0.492 176.948 176.300 0.259 0.000 1.229 318 D CA -0.291 53.906 54.000 0.327 0.000 0.895 318 D CB 1.350 42.358 40.800 0.346 0.000 1.046 318 D HN 0.297 nan 8.370 nan 0.000 0.498 319 V N 2.167 122.175 119.914 0.156 0.000 3.170 319 V HA 0.510 4.637 4.120 0.012 0.000 0.354 319 V C 1.476 177.596 176.094 0.043 0.000 1.350 319 V CA 0.234 62.627 62.300 0.155 0.000 1.244 319 V CB -0.185 31.759 31.823 0.201 0.000 1.222 319 V HN 0.670 nan 8.190 nan 0.000 0.478 320 G N 2.044 110.837 108.800 -0.012 0.000 4.754 320 G HA2 -0.451 3.516 3.960 0.012 0.000 0.222 320 G HA3 -0.451 3.516 3.960 0.012 0.000 0.222 320 G C 1.285 176.144 174.900 -0.068 0.000 1.377 320 G CA 1.352 46.430 45.100 -0.035 0.000 0.942 320 G HN 1.228 nan 8.290 nan 0.000 0.671 321 T N -0.222 114.305 114.554 -0.044 0.000 3.072 321 T HA 0.475 4.833 4.350 0.012 0.000 0.266 321 T C 1.618 176.271 174.700 -0.077 0.000 1.127 321 T CA 1.872 63.947 62.100 -0.042 0.000 1.107 321 T CB 0.247 69.110 68.868 -0.009 0.000 0.910 321 T HN 2.374 nan 8.240 nan 0.000 0.513 322 G N -0.449 108.262 108.800 -0.149 0.000 2.399 322 G HA2 0.419 4.386 3.960 0.012 0.000 0.256 322 G HA3 0.419 4.386 3.960 0.012 0.000 0.256 322 G C -2.082 172.598 174.900 -0.367 0.000 1.236 322 G CA -1.053 43.900 45.100 -0.246 0.000 0.914 322 G HN 0.172 nan 8.290 nan 0.000 0.482 323 Y N 0.475 120.800 120.300 0.042 0.000 2.468 323 Y HA 0.749 5.306 4.550 0.012 0.000 0.342 323 Y C 0.381 176.235 175.900 -0.077 0.000 1.021 323 Y CA -0.629 57.429 58.100 -0.069 0.000 1.079 323 Y CB 2.306 40.625 38.460 -0.234 0.000 1.226 323 Y HN 0.511 nan 8.280 nan 0.000 0.460 324 Q N 2.205 122.042 119.800 0.063 0.000 2.333 324 Q HA 0.408 4.755 4.340 0.012 0.000 0.268 324 Q C -1.919 174.067 176.000 -0.024 0.000 1.007 324 Q CA -0.688 55.166 55.803 0.085 0.000 0.810 324 Q CB 0.935 29.811 28.738 0.230 0.000 1.264 324 Q HN 0.713 nan 8.270 nan 0.000 0.452 325 Y N 2.293 122.627 120.300 0.058 0.000 2.334 325 Y HA 0.464 5.022 4.550 0.013 0.000 0.328 325 Y C -0.764 175.109 175.900 -0.046 0.000 1.130 325 Y CA -0.193 57.926 58.100 0.032 0.000 1.163 325 Y CB 1.023 39.440 38.460 -0.072 0.000 1.207 325 Y HN 0.551 nan 8.280 nan 0.000 0.471 326 W N 1.405 122.709 121.300 0.006 0.000 3.032 326 W HA 0.472 5.140 4.660 0.013 0.000 0.335 326 W C -1.670 174.793 176.519 -0.093 0.000 1.154 326 W CA -1.217 56.124 57.345 -0.005 0.000 1.204 326 W CB 0.860 30.270 29.460 -0.083 0.000 1.416 326 W HN 0.295 nan 8.180 nan 0.000 0.521 327 Y N 1.682 122.086 120.300 0.174 0.000 2.425 327 Y HA 0.489 5.046 4.550 0.012 0.000 0.347 327 Y C 1.006 176.896 175.900 -0.016 0.000 0.976 327 Y CA -0.526 57.609 58.100 0.058 0.000 1.190 327 Y CB 0.695 39.172 38.460 0.028 0.000 1.136 327 Y HN 0.467 nan 8.280 nan 0.000 0.517 328 G N 5.357 114.162 108.800 0.009 0.000 2.320 328 G HA2 0.509 4.476 3.960 0.012 0.000 0.300 328 G HA3 0.509 4.476 3.960 0.012 0.000 0.300 328 G C -0.476 174.408 174.900 -0.027 0.000 1.126 328 G CA -0.521 44.493 45.100 -0.143 0.000 0.896 328 G HN 0.565 nan 8.290 nan 0.000 0.436 329 L N 3.334 124.516 121.223 -0.069 0.000 2.416 329 L HA 0.323 4.671 4.340 0.012 0.000 0.263 329 L C -1.179 175.665 176.870 -0.042 0.000 1.065 329 L CA -2.150 52.588 54.840 -0.170 0.000 0.798 329 L CB 1.810 43.627 42.059 -0.403 0.000 1.267 329 L HN 0.280 nan 8.230 nan 0.000 0.467 330 P HA -0.172 nan 4.420 nan 0.000 0.216 330 P C 0.823 178.148 177.300 0.043 0.000 1.154 330 P CA 1.335 64.456 63.100 0.034 0.000 0.865 330 P CB 0.106 31.825 31.700 0.032 0.000 0.789 331 N N -1.773 116.855 118.700 -0.120 0.000 2.289 331 N HA -0.148 4.600 4.740 0.012 0.000 0.184 331 N C 1.420 176.949 175.510 0.032 0.000 1.016 331 N CA 0.786 53.700 53.050 -0.227 0.000 0.872 331 N CB -0.991 37.023 38.487 -0.788 0.000 0.973 331 N HN 0.166 nan 8.380 nan 0.000 0.433 332 F N 0.255 120.143 119.950 -0.102 0.000 2.113 332 F HA -0.183 4.352 4.527 0.012 0.000 0.297 332 F C 2.290 178.098 175.800 0.013 0.000 1.103 332 F CA 1.062 59.014 58.000 -0.082 0.000 1.248 332 F CB -0.505 38.415 39.000 -0.133 0.000 0.999 332 F HN 0.010 nan 8.300 nan 0.000 0.475 333 Y N 1.021 121.393 120.300 0.120 0.000 2.207 333 Y HA -0.231 4.327 4.550 0.013 0.000 0.287 333 Y C 2.475 178.332 175.900 -0.071 0.000 1.156 333 Y CA 2.259 60.392 58.100 0.055 0.000 1.182 333 Y CB -0.951 37.578 38.460 0.115 0.000 0.979 333 Y HN 0.035 nan 8.280 nan 0.000 0.521 334 T N 0.935 115.497 114.554 0.013 0.000 2.788 334 T HA -0.192 4.165 4.350 0.012 0.000 0.268 334 T C 1.961 176.469 174.700 -0.319 0.000 1.044 334 T CA 1.900 63.954 62.100 -0.077 0.000 1.139 334 T CB -0.403 68.566 68.868 0.168 0.000 0.867 334 T HN 0.361 nan 8.240 nan 0.000 0.454 335 I N 1.795 122.229 120.570 -0.228 0.000 2.286 335 I HA -0.160 4.017 4.170 0.012 0.000 0.248 335 I C 2.871 178.779 176.117 -0.349 0.000 1.115 335 I CA 1.510 62.660 61.300 -0.251 0.000 1.392 335 I CB -0.795 37.094 38.000 -0.185 0.000 1.065 335 I HN 0.374 nan 8.210 nan 0.000 0.418 336 T N -1.390 112.835 114.554 -0.549 0.000 3.051 336 T HA -0.069 4.288 4.350 0.012 0.000 0.269 336 T C 1.880 176.290 174.700 -0.483 0.000 1.127 336 T CA 0.509 62.218 62.100 -0.651 0.000 1.107 336 T CB -0.195 67.983 68.868 -1.151 0.000 0.898 336 T HN 0.155 nan 8.240 nan 0.000 0.517 337 R N -0.358 119.865 120.500 -0.462 0.000 2.235 337 R HA 0.129 4.476 4.340 0.012 0.000 0.213 337 R C 1.716 177.839 176.300 -0.296 0.000 1.059 337 R CA 0.611 56.514 56.100 -0.330 0.000 0.997 337 R CB -0.967 29.105 30.300 -0.381 0.000 0.884 337 R HN 0.579 nan 8.270 nan 0.000 0.462 338 Y N 0.444 120.451 120.300 -0.487 0.000 2.314 338 Y HA 0.076 4.633 4.550 0.011 0.000 0.294 338 Y C 0.436 175.924 175.900 -0.686 0.000 1.119 338 Y CA 0.849 58.581 58.100 -0.614 0.000 1.179 338 Y CB 0.521 38.672 38.460 -0.516 0.000 1.025 338 Y HN -0.077 nan 8.280 nan 0.000 0.541 339 N N -0.342 118.014 118.700 -0.574 0.000 2.616 339 N HA 0.026 4.773 4.740 0.012 0.000 0.281 339 N C -1.872 173.254 175.510 -0.639 0.000 1.145 339 N CA -0.401 52.130 53.050 -0.864 0.000 0.919 339 N CB 0.323 37.855 38.487 -1.591 0.000 1.509 339 N HN 0.323 nan 8.380 nan 0.000 0.537 340 H N 1.540 120.342 119.070 -0.447 0.000 4.163 340 H HA 0.157 4.721 4.556 0.013 0.000 0.214 340 H C -0.064 175.077 175.328 -0.311 0.000 1.465 340 H CA 0.220 56.017 56.048 -0.419 0.000 1.517 340 H CB 0.114 29.794 29.762 -0.137 0.000 1.790 340 H HN 0.286 nan 8.280 nan 0.000 0.743 341 S N 0.993 116.479 115.700 -0.356 0.000 2.562 341 S HA 0.099 4.576 4.470 0.012 0.000 0.274 341 S C 0.999 175.544 174.600 -0.091 0.000 1.160 341 S CA -0.776 57.375 58.200 -0.082 0.000 0.933 341 S CB 1.594 64.800 63.200 0.010 0.000 1.100 341 S HN 0.392 nan 8.310 nan 0.000 0.468 342 T N 3.370 118.007 114.554 0.139 0.000 2.737 342 T HA -0.060 4.297 4.350 0.012 0.000 0.265 342 T C 1.355 176.160 174.700 0.176 0.000 1.038 342 T CA 1.789 64.045 62.100 0.260 0.000 1.144 342 T CB -0.623 68.409 68.868 0.273 0.000 0.866 342 T HN 0.795 nan 8.240 nan 0.000 0.434 343 H N -1.018 118.012 119.070 -0.067 0.000 2.353 343 H HA -0.115 4.448 4.556 0.013 0.000 0.300 343 H C 2.211 177.467 175.328 -0.120 0.000 1.090 343 H CA 1.548 57.470 56.048 -0.209 0.000 1.327 343 H CB -0.136 29.227 29.762 -0.666 0.000 1.383 343 H HN 0.379 nan 8.280 nan 0.000 0.508 344 Y N 1.296 121.550 120.300 -0.078 0.000 2.097 344 Y HA -0.299 4.258 4.550 0.011 0.000 0.282 344 Y C 2.621 178.485 175.900 -0.060 0.000 1.152 344 Y CA 1.486 59.595 58.100 0.015 0.000 1.136 344 Y CB -0.519 37.904 38.460 -0.062 0.000 0.975 344 Y HN 0.147 nan 8.280 nan 0.000 0.498 345 A N -0.036 122.731 122.820 -0.088 0.000 1.933 345 A HA -0.225 4.102 4.320 0.012 0.000 0.218 345 A C 2.239 179.715 177.584 -0.179 0.000 1.175 345 A CA 2.033 53.857 52.037 -0.354 0.000 0.628 345 A CB -0.862 17.598 19.000 -0.901 0.000 0.814 345 A HN 0.621 nan 8.150 nan 0.000 0.444 346 M N -0.028 119.603 119.600 0.053 0.000 2.175 346 M HA 0.070 4.558 4.480 0.012 0.000 0.264 346 M C 2.107 178.567 176.300 0.268 0.000 1.063 346 M CA 1.463 56.862 55.300 0.165 0.000 1.119 346 M CB -0.592 31.822 32.600 -0.310 0.000 1.377 346 M HN 0.369 nan 8.290 nan 0.000 0.415 347 A N -1.202 121.809 122.820 0.318 0.000 1.930 347 A HA -0.051 4.276 4.320 0.012 0.000 0.217 347 A C 2.173 179.728 177.584 -0.049 0.000 1.175 347 A CA 1.676 53.883 52.037 0.282 0.000 0.627 347 A CB -1.099 18.059 19.000 0.263 0.000 0.815 347 A HN 0.331 nan 8.150 nan 0.000 0.443 348 V N -1.866 117.896 119.914 -0.255 0.000 2.295 348 V HA -0.251 3.877 4.120 0.012 0.000 0.246 348 V C 2.207 178.277 176.094 -0.041 0.000 1.049 348 V CA 2.049 64.161 62.300 -0.313 0.000 1.024 348 V CB -0.806 30.720 31.823 -0.495 0.000 0.648 348 V HN 0.884 nan 8.190 nan 0.000 0.447 349 W N 0.802 122.029 121.300 -0.121 0.000 2.379 349 W HA -0.160 4.507 4.660 0.013 0.000 0.307 349 W C 2.519 179.067 176.519 0.048 0.000 1.200 349 W CA 1.734 59.071 57.345 -0.014 0.000 1.297 349 W CB -0.497 28.992 29.460 0.048 0.000 1.140 349 W HN 0.248 nan 8.180 nan 0.000 0.507 350 Q N -0.282 119.487 119.800 -0.052 0.000 2.167 350 Q HA -0.190 4.157 4.340 0.012 0.000 0.202 350 Q C 2.145 178.114 176.000 -0.053 0.000 0.970 350 Q CA 1.543 57.246 55.803 -0.166 0.000 0.855 350 Q CB -0.648 28.117 28.738 0.045 0.000 0.911 350 Q HN 0.324 nan 8.270 nan 0.000 0.438 351 L N 0.387 121.619 121.223 0.015 0.000 2.056 351 L HA -0.021 4.327 4.340 0.012 0.000 0.207 351 L C 2.082 179.003 176.870 0.086 0.000 1.078 351 L CA 2.215 57.091 54.840 0.060 0.000 0.749 351 L CB -0.974 41.112 42.059 0.044 0.000 0.901 351 L HN 0.125 nan 8.230 nan 0.000 0.433 352 G N -1.348 107.484 108.800 0.053 0.000 2.418 352 G HA2 -0.270 3.697 3.960 0.012 0.000 0.217 352 G HA3 -0.270 3.697 3.960 0.012 0.000 0.217 352 G C 1.465 176.436 174.900 0.119 0.000 1.158 352 G CA 0.774 45.936 45.100 0.102 0.000 0.771 352 G HN 0.551 nan 8.290 nan 0.000 0.545 353 Q N 0.097 119.887 119.800 -0.017 0.000 2.119 353 Q HA 0.025 4.373 4.340 0.012 0.000 0.201 353 Q C 3.033 179.031 176.000 -0.003 0.000 0.972 353 Q CA 1.095 56.871 55.803 -0.045 0.000 0.847 353 Q CB -0.241 28.349 28.738 -0.247 0.000 0.903 353 Q HN 0.481 nan 8.270 nan 0.000 0.433 354 A N 0.370 123.190 122.820 -0.000 0.000 1.902 354 A HA -0.141 4.186 4.320 0.012 0.000 0.217 354 A C 2.311 179.911 177.584 0.027 0.000 1.181 354 A CA 1.348 53.394 52.037 0.015 0.000 0.623 354 A CB -0.642 18.378 19.000 0.032 0.000 0.818 354 A HN 0.211 nan 8.150 nan 0.000 0.443 355 V N -0.219 119.745 119.914 0.082 0.000 2.358 355 V HA -0.208 3.919 4.120 0.012 0.000 0.246 355 V C 3.045 179.113 176.094 -0.044 0.000 1.047 355 V CA 1.776 64.122 62.300 0.076 0.000 1.035 355 V CB -1.215 30.748 31.823 0.234 0.000 0.658 355 V HN 0.616 nan 8.190 nan 0.000 0.452 356 A N -0.040 122.801 122.820 0.035 0.000 1.883 356 A HA -0.187 4.141 4.320 0.012 0.000 0.217 356 A C 2.214 179.689 177.584 -0.181 0.000 1.186 356 A CA 1.954 53.897 52.037 -0.157 0.000 0.624 356 A CB -0.567 18.508 19.000 0.125 0.000 0.822 356 A HN 0.501 nan 8.150 nan 0.000 0.444 357 L N -0.889 120.288 121.223 -0.077 0.000 2.056 357 L HA -0.146 4.201 4.340 0.012 0.000 0.207 357 L C 3.020 179.835 176.870 -0.092 0.000 1.078 357 L CA 0.966 55.765 54.840 -0.067 0.000 0.749 357 L CB -0.483 41.558 42.059 -0.030 0.000 0.901 357 L HN 0.419 nan 8.230 nan 0.000 0.433 358 A N -0.081 122.681 122.820 -0.095 0.000 2.070 358 A HA -0.172 4.155 4.320 0.012 0.000 0.220 358 A C 2.365 179.863 177.584 -0.144 0.000 1.159 358 A CA 1.253 53.232 52.037 -0.097 0.000 0.656 358 A CB -0.423 18.532 19.000 -0.075 0.000 0.800 358 A HN 0.341 nan 8.150 nan 0.000 0.453 359 R N -0.872 119.491 120.500 -0.229 0.000 2.119 359 R HA -0.014 4.334 4.340 0.012 0.000 0.222 359 R C 1.886 178.060 176.300 -0.210 0.000 1.088 359 R CA 1.165 57.090 56.100 -0.292 0.000 0.984 359 R CB -0.368 29.605 30.300 -0.545 0.000 0.884 359 R HN 0.386 nan 8.270 nan 0.000 0.447 360 V N 1.548 121.360 119.914 -0.171 0.000 2.490 360 V HA -0.209 3.919 4.120 0.012 0.000 0.250 360 V C 1.252 177.298 176.094 -0.080 0.000 1.061 360 V CA 1.384 63.619 62.300 -0.109 0.000 1.064 360 V CB -0.483 31.295 31.823 -0.075 0.000 0.670 360 V HN 0.295 nan 8.190 nan 0.000 0.461 361 Q N 0.000 119.752 119.800 -0.079 0.000 2.315 361 Q HA 0.000 4.347 4.340 0.012 0.000 0.214 361 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 361 Q CB 0.000 28.705 28.738 -0.056 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481