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 1qut_1_A DATA FIRST_RESID 40 DATA SEQUENCE MVEPQHNVMQ MGGDFANNPN AQQFIDKMVN KHGFDRQQLQ EILSQAKRLD DATA SEQUENCE SVLRLMDNQX XXXXXXXXXG 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 0.000 176.296 176.300 -0.007 0.000 1.140 40 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 40 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 41 V N 2.961 122.871 119.914 -0.007 0.000 2.509 41 V HA 0.663 4.789 4.120 0.010 0.000 0.284 41 V C -0.935 175.146 176.094 -0.022 0.000 1.047 41 V CA -0.271 62.020 62.300 -0.014 0.000 0.952 41 V CB 1.480 33.297 31.823 -0.010 0.000 0.988 41 V HN 0.672 nan 8.190 nan 0.000 0.469 42 E N 8.079 128.257 120.200 -0.036 0.000 2.256 42 E HA 0.324 4.680 4.350 0.010 0.000 0.243 42 E C -1.818 174.721 176.600 -0.103 0.000 0.925 42 E CA -1.564 54.804 56.400 -0.053 0.000 0.748 42 E CB 1.434 31.111 29.700 -0.038 0.000 1.206 42 E HN 0.680 nan 8.360 nan 0.000 0.428 43 P HA -0.148 nan 4.420 nan 0.000 0.217 43 P C -0.101 176.940 177.300 -0.432 0.000 1.151 43 P CA 0.580 63.452 63.100 -0.380 0.000 0.828 43 P CB 0.540 31.891 31.700 -0.580 0.000 0.788 44 Q N -1.387 118.247 119.800 -0.276 0.000 2.453 44 Q HA -0.226 4.120 4.340 0.010 0.000 0.294 44 Q C 0.962 176.889 176.000 -0.122 0.000 1.295 44 Q CA 0.232 55.949 55.803 -0.144 0.000 0.853 44 Q CB -1.659 27.031 28.738 -0.079 0.000 1.193 44 Q HN 0.579 nan 8.270 nan 0.000 0.461 45 H N 0.657 119.736 119.070 0.015 0.000 2.352 45 H HA -0.130 4.432 4.556 0.010 0.000 0.299 45 H C 1.953 177.290 175.328 0.015 0.000 1.097 45 H CA 1.812 57.869 56.048 0.015 0.000 1.311 45 H CB -0.063 29.706 29.762 0.012 0.000 1.377 45 H HN 0.663 nan 8.280 nan 0.000 0.504 46 N N 1.475 120.252 118.700 0.128 0.000 2.573 46 N HA -0.078 4.668 4.740 0.010 0.000 0.187 46 N C 0.406 175.945 175.510 0.048 0.000 1.107 46 N CA 0.239 53.334 53.050 0.075 0.000 0.918 46 N CB -0.556 37.967 38.487 0.059 0.000 0.966 46 N HN 0.023 nan 8.380 nan 0.000 0.448 47 V N 1.921 121.859 119.914 0.040 0.000 2.222 47 V HA 0.188 4.314 4.120 0.010 0.000 0.253 47 V C 1.015 177.130 176.094 0.036 0.000 1.210 47 V CA -0.135 62.183 62.300 0.030 0.000 1.079 47 V CB 0.355 32.189 31.823 0.018 0.000 1.265 47 V HN 0.175 nan 8.190 nan 0.000 0.494 48 M N 1.072 120.694 119.600 0.037 0.000 2.492 48 M HA 0.242 4.728 4.480 0.010 0.000 0.255 48 M C 0.681 176.999 176.300 0.031 0.000 1.139 48 M CA 0.473 55.794 55.300 0.036 0.000 1.096 48 M CB -0.057 32.564 32.600 0.035 0.000 1.360 48 M HN 0.499 nan 8.290 nan 0.000 0.480 49 Q N 1.669 121.486 119.800 0.029 0.000 2.333 49 Q HA 0.511 4.857 4.340 0.010 0.000 0.265 49 Q C -0.672 175.347 176.000 0.031 0.000 0.989 49 Q CA -0.033 55.786 55.803 0.027 0.000 0.842 49 Q CB 1.468 30.220 28.738 0.022 0.000 1.262 49 Q HN 0.373 nan 8.270 nan 0.000 0.451 50 M N 0.646 120.269 119.600 0.038 0.000 2.368 50 M HA 0.847 5.333 4.480 0.010 0.000 0.311 50 M C 0.429 176.757 176.300 0.048 0.000 1.168 50 M CA -0.615 54.714 55.300 0.048 0.000 1.044 50 M CB 1.116 33.755 32.600 0.065 0.000 1.506 50 M HN 0.461 nan 8.290 nan 0.000 0.475 51 G N -0.465 108.364 108.800 0.048 0.000 2.641 51 G HA2 0.763 4.729 3.960 0.010 0.000 0.239 51 G HA3 0.763 4.729 3.960 0.010 0.000 0.239 51 G C -0.016 174.913 174.900 0.049 0.000 1.402 51 G CA -0.592 44.531 45.100 0.039 0.000 1.046 51 G HN 1.375 nan 8.290 nan 0.000 0.565 52 G N -1.041 107.773 108.800 0.024 0.000 2.615 52 G HA2 -0.191 3.775 3.960 0.010 0.000 0.218 52 G HA3 -0.191 3.775 3.960 0.010 0.000 0.218 52 G C 0.362 175.223 174.900 -0.065 0.000 1.339 52 G CA 0.468 45.572 45.100 0.007 0.000 0.884 52 G HN 0.520 nan 8.290 nan 0.000 0.559 53 D N -0.265 120.027 120.400 -0.180 0.000 2.312 53 D HA 0.096 4.742 4.640 0.010 0.000 0.211 53 D C 1.607 177.536 176.300 -0.618 0.000 0.964 53 D CA 1.181 54.907 54.000 -0.456 0.000 0.877 53 D CB -0.054 40.328 40.800 -0.697 0.000 0.924 53 D HN 0.263 nan 8.370 nan 0.000 0.515 54 F N -0.150 119.835 119.950 0.058 0.000 2.735 54 F HA 0.398 4.930 4.527 0.009 0.000 0.304 54 F C 1.858 177.657 175.800 -0.002 0.000 1.119 54 F CA -0.614 57.414 58.000 0.047 0.000 1.280 54 F CB -0.112 38.945 39.000 0.096 0.000 0.994 54 F HN -0.183 nan 8.300 nan 0.000 0.520 55 A N 0.787 123.660 122.820 0.088 0.000 1.927 55 A HA -0.224 4.102 4.320 0.010 0.000 0.220 55 A C 1.731 179.340 177.584 0.041 0.000 1.185 55 A CA 1.989 54.059 52.037 0.056 0.000 0.639 55 A CB -0.442 18.573 19.000 0.024 0.000 0.820 55 A HN 0.412 nan 8.150 nan 0.000 0.451 56 N N -0.149 118.572 118.700 0.036 0.000 2.338 56 N HA 0.037 4.783 4.740 0.010 0.000 0.251 56 N C -0.637 174.893 175.510 0.032 0.000 1.199 56 N CA -0.163 52.902 53.050 0.026 0.000 0.879 56 N CB 0.124 38.622 38.487 0.018 0.000 1.159 56 N HN 0.373 nan 8.380 nan 0.000 0.514 57 N N 2.117 120.844 118.700 0.046 0.000 2.408 57 N HA 0.171 4.917 4.740 0.010 0.000 0.257 57 N C -1.768 173.724 175.510 -0.030 0.000 1.064 57 N CA -1.453 51.624 53.050 0.045 0.000 0.952 57 N CB 2.037 40.603 38.487 0.131 0.000 1.093 57 N HN -0.064 nan 8.380 nan 0.000 0.490 58 P HA -0.056 nan 4.420 nan 0.000 0.216 58 P C 0.852 178.122 177.300 -0.050 0.000 1.153 58 P CA 1.033 64.123 63.100 -0.018 0.000 0.848 58 P CB 0.404 32.112 31.700 0.013 0.000 0.787 59 N N -0.205 118.465 118.700 -0.050 0.000 2.166 59 N HA -0.124 4.622 4.740 0.010 0.000 0.186 59 N C 1.715 177.015 175.510 -0.351 0.000 1.019 59 N CA 1.563 54.583 53.050 -0.049 0.000 0.856 59 N CB -0.720 37.848 38.487 0.136 0.000 0.993 59 N HN 0.101 nan 8.380 nan 0.000 0.426 60 A N 1.586 123.925 122.820 -0.802 0.000 1.898 60 A HA -0.120 4.206 4.320 0.010 0.000 0.216 60 A C 2.218 179.577 177.584 -0.374 0.000 1.181 60 A CA 1.018 52.333 52.037 -1.203 0.000 0.620 60 A CB -0.266 18.096 19.000 -1.063 0.000 0.819 60 A HN 0.128 nan 8.150 nan 0.000 0.442 61 Q N -0.289 119.388 119.800 -0.204 0.000 2.124 61 Q HA -0.199 4.147 4.340 0.010 0.000 0.202 61 Q C 2.099 178.078 176.000 -0.035 0.000 0.977 61 Q CA 1.717 57.474 55.803 -0.077 0.000 0.850 61 Q CB -0.431 28.279 28.738 -0.046 0.000 0.901 61 Q HN 0.825 nan 8.270 nan 0.000 0.429 62 Q N -0.643 119.143 119.800 -0.024 0.000 2.046 62 Q HA -0.122 4.224 4.340 0.010 0.000 0.200 62 Q C 1.858 177.888 176.000 0.051 0.000 0.975 62 Q CA 1.071 56.886 55.803 0.020 0.000 0.836 62 Q CB -0.162 28.604 28.738 0.047 0.000 0.896 62 Q HN 0.277 nan 8.270 nan 0.000 0.428 63 F N 1.080 120.994 119.950 -0.060 0.000 2.095 63 F HA -0.232 4.301 4.527 0.010 0.000 0.298 63 F C 1.844 177.629 175.800 -0.026 0.000 1.104 63 F CA 1.360 59.361 58.000 0.001 0.000 1.232 63 F CB -0.124 38.932 39.000 0.094 0.000 0.987 63 F HN 0.010 nan 8.300 nan 0.000 0.475 64 I N 0.060 120.649 120.570 0.031 0.000 2.264 64 I HA -0.315 3.861 4.170 0.010 0.000 0.248 64 I C 1.958 178.023 176.117 -0.087 0.000 1.111 64 I CA 1.557 62.834 61.300 -0.037 0.000 1.382 64 I CB -0.678 37.338 38.000 0.027 0.000 1.060 64 I HN 0.142 nan 8.210 nan 0.000 0.418 65 D N 0.862 121.225 120.400 -0.061 0.000 2.117 65 D HA -0.196 4.450 4.640 0.010 0.000 0.198 65 D C 2.094 178.347 176.300 -0.079 0.000 0.982 65 D CA 1.166 55.138 54.000 -0.047 0.000 0.828 65 D CB -0.154 40.632 40.800 -0.025 0.000 0.967 65 D HN 0.298 nan 8.370 nan 0.000 0.464 66 K N 0.065 120.386 120.400 -0.131 0.000 2.057 66 K HA -0.107 4.219 4.320 0.010 0.000 0.207 66 K C 1.945 178.448 176.600 -0.163 0.000 1.049 66 K CA 0.918 57.116 56.287 -0.149 0.000 0.931 66 K CB 0.079 32.476 32.500 -0.171 0.000 0.714 66 K HN -0.055 nan 8.250 nan 0.000 0.440 67 M N 0.546 119.980 119.600 -0.276 0.000 2.175 67 M HA -0.101 4.385 4.480 0.010 0.000 0.264 67 M C 2.206 178.549 176.300 0.072 0.000 1.063 67 M CA 0.994 56.177 55.300 -0.194 0.000 1.119 67 M CB -0.573 31.660 32.600 -0.612 0.000 1.377 67 M HN 0.025 nan 8.290 nan 0.000 0.415 68 V N 0.971 120.905 119.914 0.033 0.000 2.283 68 V HA -0.231 3.894 4.120 0.010 0.000 0.243 68 V C 2.377 178.502 176.094 0.052 0.000 1.039 68 V CA 1.834 64.192 62.300 0.096 0.000 1.016 68 V CB -0.828 31.031 31.823 0.060 0.000 0.650 68 V HN 0.540 nan 8.190 nan 0.000 0.449 69 N N 0.455 119.153 118.700 -0.004 0.000 2.039 69 N HA -0.247 4.499 4.740 0.010 0.000 0.193 69 N C 2.043 177.509 175.510 -0.074 0.000 1.044 69 N CA 2.041 55.072 53.050 -0.032 0.000 0.847 69 N CB -0.080 38.382 38.487 -0.043 0.000 1.030 69 N HN 0.445 nan 8.380 nan 0.000 0.422 70 K N -0.837 119.475 120.400 -0.147 0.000 2.167 70 K HA -0.079 4.247 4.320 0.010 0.000 0.203 70 K C 0.924 177.219 176.600 -0.508 0.000 1.052 70 K CA 1.029 57.109 56.287 -0.344 0.000 0.956 70 K CB 0.076 32.303 32.500 -0.454 0.000 0.735 70 K HN 0.388 nan 8.250 nan 0.000 0.451 71 H N -1.915 117.201 119.070 0.077 0.000 3.058 71 H HA 0.188 4.750 4.556 0.010 0.000 0.266 71 H C 0.648 176.059 175.328 0.138 0.000 1.135 71 H CA 0.623 56.759 56.048 0.147 0.000 1.174 71 H CB 1.524 31.454 29.762 0.280 0.000 1.581 71 H HN 0.427 nan 8.280 nan 0.000 0.553 72 G N 1.455 110.362 108.800 0.179 0.000 2.160 72 G HA2 -0.280 3.686 3.960 0.010 0.000 0.244 72 G HA3 -0.280 3.686 3.960 0.010 0.000 0.244 72 G C -0.177 174.775 174.900 0.085 0.000 1.022 72 G CA -0.134 45.024 45.100 0.096 0.000 0.741 72 G HN 0.170 nan 8.290 nan 0.000 0.508 73 F N 0.428 120.399 119.950 0.036 0.000 2.406 73 F HA 0.468 5.001 4.527 0.009 0.000 0.327 73 F C 0.931 176.743 175.800 0.019 0.000 1.153 73 F CA -0.036 57.979 58.000 0.025 0.000 1.218 73 F CB 0.831 39.843 39.000 0.019 0.000 1.215 73 F HN 0.085 nan 8.300 nan 0.000 0.570 74 D N 1.446 121.950 120.400 0.173 0.000 2.280 74 D HA 0.171 4.817 4.640 0.010 0.000 0.243 74 D C 1.198 177.580 176.300 0.138 0.000 1.129 74 D CA -0.201 53.865 54.000 0.110 0.000 0.848 74 D CB 0.794 41.625 40.800 0.052 0.000 1.107 74 D HN 0.483 nan 8.370 nan 0.000 0.471 75 R N 2.750 123.315 120.500 0.108 0.000 2.113 75 R HA -0.288 4.058 4.340 0.010 0.000 0.244 75 R C 1.264 177.613 176.300 0.081 0.000 1.142 75 R CA 1.858 58.012 56.100 0.091 0.000 0.953 75 R CB 0.087 30.430 30.300 0.071 0.000 0.860 75 R HN 0.464 nan 8.270 nan 0.000 0.438 76 Q N 0.365 120.202 119.800 0.061 0.000 2.050 76 Q HA -0.161 4.185 4.340 0.010 0.000 0.202 76 Q C 2.179 178.214 176.000 0.059 0.000 0.980 76 Q CA 2.039 57.868 55.803 0.044 0.000 0.840 76 Q CB -0.095 28.648 28.738 0.008 0.000 0.898 76 Q HN 0.511 nan 8.270 nan 0.000 0.424 77 Q N -0.545 119.297 119.800 0.070 0.000 2.084 77 Q HA -0.147 4.199 4.340 0.010 0.000 0.202 77 Q C 1.907 177.981 176.000 0.123 0.000 0.978 77 Q CA 1.032 56.886 55.803 0.084 0.000 0.844 77 Q CB -0.195 28.591 28.738 0.081 0.000 0.898 77 Q HN 0.249 nan 8.270 nan 0.000 0.426 78 L N 0.972 122.290 121.223 0.160 0.000 2.056 78 L HA -0.200 4.146 4.340 0.010 0.000 0.207 78 L C 2.033 178.982 176.870 0.132 0.000 1.078 78 L CA 1.799 56.742 54.840 0.171 0.000 0.749 78 L CB -0.366 41.791 42.059 0.164 0.000 0.901 78 L HN 0.180 nan 8.230 nan 0.000 0.433 79 Q N -0.791 119.072 119.800 0.106 0.000 2.124 79 Q HA -0.217 4.129 4.340 0.010 0.000 0.202 79 Q C 2.053 178.109 176.000 0.092 0.000 0.977 79 Q CA 1.754 57.612 55.803 0.092 0.000 0.850 79 Q CB -0.137 28.642 28.738 0.070 0.000 0.901 79 Q HN 0.614 nan 8.270 nan 0.000 0.429 80 E N 0.309 120.559 120.200 0.083 0.000 2.150 80 E HA -0.150 4.206 4.350 0.010 0.000 0.193 80 E C 1.887 178.540 176.600 0.088 0.000 0.985 80 E CA 0.723 57.167 56.400 0.074 0.000 0.814 80 E CB 0.036 29.772 29.700 0.059 0.000 0.752 80 E HN 0.400 nan 8.360 nan 0.000 0.466 81 I N 0.671 121.304 120.570 0.106 0.000 2.206 81 I HA -0.234 3.942 4.170 0.010 0.000 0.239 81 I C 2.296 178.494 176.117 0.136 0.000 1.078 81 I CA 0.865 62.235 61.300 0.117 0.000 1.367 81 I CB -0.211 37.870 38.000 0.134 0.000 1.078 81 I HN 0.077 nan 8.210 nan 0.000 0.413 82 L N 0.884 122.198 121.223 0.153 0.000 2.353 82 L HA -0.157 4.189 4.340 0.010 0.000 0.220 82 L C 2.658 179.668 176.870 0.233 0.000 1.133 82 L CA 1.264 56.217 54.840 0.188 0.000 0.798 82 L CB -0.539 41.626 42.059 0.177 0.000 0.922 82 L HN 0.396 nan 8.230 nan 0.000 0.445 83 S N -1.282 114.519 115.700 0.168 0.000 2.453 83 S HA -0.149 4.327 4.470 0.010 0.000 0.231 83 S C 1.694 176.374 174.600 0.132 0.000 1.005 83 S CA 0.422 58.710 58.200 0.147 0.000 0.949 83 S CB -0.086 63.172 63.200 0.097 0.000 0.774 83 S HN 0.527 nan 8.310 nan 0.000 0.510 84 Q N 0.830 120.708 119.800 0.130 0.000 2.402 84 Q HA 0.406 4.752 4.340 0.010 0.000 0.206 84 Q C 0.768 176.848 176.000 0.133 0.000 0.919 84 Q CA 0.297 56.163 55.803 0.105 0.000 0.923 84 Q CB 0.039 28.828 28.738 0.085 0.000 1.048 84 Q HN 0.695 nan 8.270 nan 0.000 0.515 85 A N 1.814 124.761 122.820 0.211 0.000 2.462 85 A HA 0.179 4.504 4.320 0.010 0.000 0.243 85 A C -0.222 177.556 177.584 0.323 0.000 1.076 85 A CA 0.076 52.281 52.037 0.280 0.000 0.773 85 A CB 0.323 19.523 19.000 0.333 0.000 1.010 85 A HN 0.059 nan 8.150 nan 0.000 0.493 86 K N 1.239 121.775 120.400 0.227 0.000 2.156 86 K HA 0.391 4.717 4.320 0.010 0.000 0.254 86 K C -0.260 176.406 176.600 0.110 0.000 0.950 86 K CA -0.686 55.653 56.287 0.086 0.000 0.849 86 K CB 2.081 34.602 32.500 0.034 0.000 1.100 86 K HN 0.693 nan 8.250 nan 0.000 0.434 87 R N 3.560 123.985 120.500 -0.125 0.000 2.235 87 R HA 0.207 4.553 4.340 0.010 0.000 0.338 87 R C -0.832 175.458 176.300 -0.017 0.000 1.087 87 R CA -0.353 55.706 56.100 -0.069 0.000 0.948 87 R CB 0.068 30.174 30.300 -0.324 0.000 1.099 87 R HN 0.510 nan 8.270 nan 0.000 0.483 88 L N 5.149 126.392 121.223 0.033 0.000 2.268 88 L HA 0.163 4.509 4.340 0.010 0.000 0.289 88 L C 0.699 177.572 176.870 0.005 0.000 1.064 88 L CA -0.630 54.224 54.840 0.023 0.000 0.824 88 L CB 1.333 43.425 42.059 0.054 0.000 1.202 88 L HN 0.556 nan 8.230 nan 0.000 0.433 89 D N 0.761 121.157 120.400 -0.006 0.000 2.182 89 D HA -0.158 4.488 4.640 0.010 0.000 0.201 89 D C 2.093 178.364 176.300 -0.048 0.000 0.986 89 D CA 1.648 55.637 54.000 -0.018 0.000 0.847 89 D CB 0.224 41.014 40.800 -0.017 0.000 0.942 89 D HN 0.669 nan 8.370 nan 0.000 0.467 90 S N 0.012 115.680 115.700 -0.052 0.000 2.382 90 S HA -0.110 4.366 4.470 0.010 0.000 0.228 90 S C 2.245 176.702 174.600 -0.238 0.000 1.027 90 S CA 0.706 58.819 58.200 -0.145 0.000 0.991 90 S CB -0.646 62.489 63.200 -0.109 0.000 0.823 90 S HN 0.093 nan 8.310 nan 0.000 0.469 91 V N 2.063 121.916 119.914 -0.102 0.000 2.427 91 V HA -0.054 4.072 4.120 0.010 0.000 0.248 91 V C 2.460 178.419 176.094 -0.226 0.000 1.051 91 V CA 1.539 63.770 62.300 -0.116 0.000 1.048 91 V CB -0.784 31.020 31.823 -0.032 0.000 0.666 91 V HN 0.459 nan 8.190 nan 0.000 0.456 92 L N -0.726 120.398 121.223 -0.164 0.000 2.109 92 L HA -0.090 4.256 4.340 0.010 0.000 0.207 92 L C 2.716 179.542 176.870 -0.074 0.000 1.086 92 L CA 1.393 56.152 54.840 -0.134 0.000 0.760 92 L CB -0.548 41.523 42.059 0.020 0.000 0.910 92 L HN 0.212 nan 8.230 nan 0.000 0.437 93 R N -0.006 120.441 120.500 -0.090 0.000 2.090 93 R HA -0.055 4.290 4.340 0.010 0.000 0.228 93 R C 2.270 178.503 176.300 -0.112 0.000 1.110 93 R CA 0.994 57.049 56.100 -0.075 0.000 0.973 93 R CB -0.303 29.944 30.300 -0.088 0.000 0.869 93 R HN 0.310 nan 8.270 nan 0.000 0.440 94 L N -0.080 121.022 121.223 -0.202 0.000 2.141 94 L HA -0.100 4.246 4.340 0.010 0.000 0.209 94 L C 2.381 179.170 176.870 -0.136 0.000 1.094 94 L CA 0.729 55.441 54.840 -0.214 0.000 0.763 94 L CB -0.159 41.674 42.059 -0.378 0.000 0.908 94 L HN 0.161 nan 8.230 nan 0.000 0.437 95 M N -0.557 118.939 119.600 -0.173 0.000 2.492 95 M HA -0.119 4.367 4.480 0.010 0.000 0.262 95 M C 1.427 177.748 176.300 0.034 0.000 1.090 95 M CA 1.466 56.677 55.300 -0.149 0.000 1.110 95 M CB -0.287 32.019 32.600 -0.491 0.000 1.407 95 M HN 0.066 nan 8.290 nan 0.000 0.470 96 D N -0.519 119.918 120.400 0.062 0.000 2.183 96 D HA 0.000 4.646 4.640 0.010 0.000 0.205 96 D C 1.242 177.576 176.300 0.056 0.000 0.962 96 D CA 0.894 54.965 54.000 0.119 0.000 0.849 96 D CB -0.327 40.541 40.800 0.112 0.000 0.978 96 D HN 0.511 nan 8.370 nan 0.000 0.488 97 N N 0.542 119.251 118.700 0.015 0.000 2.585 97 N HA -0.091 4.655 4.740 0.010 0.000 0.188 97 N C 0.802 176.325 175.510 0.023 0.000 1.102 97 N CA 0.383 53.438 53.050 0.008 0.000 0.920 97 N CB 0.257 38.732 38.487 -0.021 0.000 0.963 97 N HN 0.453 nan 8.380 nan 0.000 0.447 110 P HA 0.162 nan 4.420 nan 0.000 0.264 110 P C -0.014 177.237 177.300 -0.082 0.000 1.229 110 P CA -0.253 62.692 63.100 -0.260 0.000 0.780 110 P CB 0.891 32.188 31.700 -0.672 0.000 0.808 111 N N 1.877 120.581 118.700 0.007 0.000 2.236 111 N HA 0.180 4.926 4.740 0.010 0.000 0.196 111 N C 1.101 176.633 175.510 0.036 0.000 1.114 111 N CA 0.181 53.248 53.050 0.027 0.000 0.859 111 N CB -0.037 38.483 38.487 0.055 0.000 0.982 111 N HN 0.572 nan 8.380 nan 0.000 0.493 112 G N -0.901 107.927 108.800 0.046 0.000 2.130 112 G HA2 -0.202 3.764 3.960 0.010 0.000 0.216 112 G HA3 -0.202 3.764 3.960 0.010 0.000 0.216 112 G C 1.026 175.997 174.900 0.118 0.000 0.999 112 G CA 0.308 45.448 45.100 0.067 0.000 0.686 112 G HN 0.659 nan 8.290 nan 0.000 0.515 113 A N 0.447 123.378 122.820 0.185 0.000 1.870 113 A HA -0.148 4.178 4.320 0.010 0.000 0.219 113 A C 2.148 179.896 177.584 0.274 0.000 1.224 113 A CA 2.462 54.656 52.037 0.260 0.000 0.650 113 A CB -1.120 18.093 19.000 0.355 0.000 0.836 113 A HN 1.443 nan 8.150 nan 0.000 0.454 114 W N 0.706 122.087 121.300 0.135 0.000 2.318 114 W HA -0.230 4.438 4.660 0.013 0.000 0.313 114 W C 1.749 178.272 176.519 0.006 0.000 1.221 114 W CA 1.845 59.177 57.345 -0.022 0.000 1.266 114 W CB -0.334 29.210 29.460 0.140 0.000 1.150 114 W HN 0.344 nan 8.180 nan 0.000 0.496 115 L N 0.644 121.767 121.223 -0.167 0.000 2.042 115 L HA -0.252 4.094 4.340 0.010 0.000 0.210 115 L C 2.824 179.534 176.870 -0.267 0.000 1.076 115 L CA 1.627 56.281 54.840 -0.310 0.000 0.749 115 L CB -1.024 40.968 42.059 -0.111 0.000 0.893 115 L HN -0.033 nan 8.230 nan 0.000 0.432 116 R N -1.190 119.235 120.500 -0.126 0.000 2.120 116 R HA -0.194 4.151 4.340 0.010 0.000 0.234 116 R C 2.273 178.494 176.300 -0.131 0.000 1.123 116 R CA 1.570 57.612 56.100 -0.097 0.000 0.975 116 R CB -0.367 29.926 30.300 -0.011 0.000 0.866 116 R HN 0.314 nan 8.270 nan 0.000 0.446 117 Y N 1.180 121.332 120.300 -0.247 0.000 2.206 117 Y HA -0.113 4.446 4.550 0.015 0.000 0.292 117 Y C 2.578 178.316 175.900 -0.271 0.000 1.123 117 Y CA 1.282 59.262 58.100 -0.200 0.000 1.142 117 Y CB -0.031 38.298 38.460 -0.218 0.000 1.006 117 Y HN -0.162 nan 8.280 nan 0.000 0.518 118 R N 1.249 121.439 120.500 -0.517 0.000 2.083 118 R HA -0.202 4.143 4.340 0.010 0.000 0.237 118 R C 2.080 178.178 176.300 -0.337 0.000 1.137 118 R CA 2.234 57.941 56.100 -0.656 0.000 0.951 118 R CB -0.318 29.228 30.300 -1.256 0.000 0.851 118 R HN 0.467 nan 8.270 nan 0.000 0.434 119 K N 0.072 120.275 120.400 -0.329 0.000 2.555 119 K HA -0.070 4.256 4.320 0.010 0.000 0.193 119 K C 1.287 177.714 176.600 -0.288 0.000 1.032 119 K CA 1.050 57.192 56.287 -0.242 0.000 1.004 119 K CB 0.161 32.545 32.500 -0.193 0.000 0.804 119 K HN 0.116 nan 8.250 nan 0.000 0.496 120 K N -0.248 119.884 120.400 -0.446 0.000 2.305 120 K HA 0.036 4.362 4.320 0.010 0.000 0.199 120 K C 0.657 176.718 176.600 -0.897 0.000 1.047 120 K CA 0.857 56.714 56.287 -0.716 0.000 0.976 120 K CB 0.097 31.963 32.500 -1.056 0.000 0.765 120 K HN 0.178 nan 8.250 nan 0.000 0.474 121 F N -0.315 119.489 119.950 -0.244 0.000 2.577 121 F HA 0.252 4.786 4.527 0.011 0.000 0.276 121 F C 0.764 176.508 175.800 -0.094 0.000 1.032 121 F CA -0.412 57.481 58.000 -0.177 0.000 1.297 121 F CB 0.394 39.269 39.000 -0.209 0.000 1.061 121 F HN -0.250 nan 8.300 nan 0.000 0.680 122 I N 2.507 123.120 120.570 0.070 0.000 2.243 122 I HA 0.206 4.381 4.170 0.010 0.000 0.297 122 I C -0.099 176.016 176.117 -0.003 0.000 1.161 122 I CA -0.039 61.288 61.300 0.045 0.000 1.298 122 I CB -0.413 37.602 38.000 0.025 0.000 1.475 122 I HN 0.116 nan 8.210 nan 0.000 0.561 123 T N 1.665 116.229 114.554 0.018 0.000 2.883 123 T HA 0.446 4.802 4.350 0.010 0.000 0.296 123 T C -2.256 172.455 174.700 0.018 0.000 1.117 123 T CA -1.935 60.162 62.100 -0.004 0.000 1.006 123 T CB 2.128 70.980 68.868 -0.027 0.000 1.191 123 T HN -0.035 nan 8.240 nan 0.000 0.508 124 P HA -0.136 nan 4.420 nan 0.000 0.214 124 P C 1.320 178.628 177.300 0.013 0.000 1.163 124 P CA 1.045 64.148 63.100 0.005 0.000 0.889 124 P CB 0.032 31.728 31.700 -0.006 0.000 0.790 125 D N -1.281 119.128 120.400 0.015 0.000 2.133 125 D HA -0.199 4.447 4.640 0.010 0.000 0.195 125 D C 1.640 177.979 176.300 0.064 0.000 0.997 125 D CA 1.254 55.270 54.000 0.026 0.000 0.840 125 D CB -0.223 40.589 40.800 0.021 0.000 0.947 125 D HN -0.016 nan 8.370 nan 0.000 0.452 126 N N -0.135 118.631 118.700 0.108 0.000 2.171 126 N HA -0.102 4.644 4.740 0.010 0.000 0.184 126 N C 1.981 177.617 175.510 0.211 0.000 1.021 126 N CA 0.503 53.703 53.050 0.250 0.000 0.854 126 N CB -0.278 38.365 38.487 0.260 0.000 0.994 126 N HN 0.068 nan 8.380 nan 0.000 0.426 127 V N 1.107 121.094 119.914 0.120 0.000 2.490 127 V HA -0.192 3.934 4.120 0.010 0.000 0.250 127 V C 2.083 178.154 176.094 -0.039 0.000 1.061 127 V CA 1.454 63.793 62.300 0.066 0.000 1.064 127 V CB -0.465 31.388 31.823 0.050 0.000 0.670 127 V HN 0.338 nan 8.190 nan 0.000 0.461 128 Q N -0.174 119.600 119.800 -0.044 0.000 2.123 128 Q HA -0.120 4.226 4.340 0.010 0.000 0.199 128 Q C 2.149 178.064 176.000 -0.141 0.000 0.966 128 Q CA 1.356 57.114 55.803 -0.076 0.000 0.845 128 Q CB -0.167 28.545 28.738 -0.043 0.000 0.907 128 Q HN 0.602 nan 8.270 nan 0.000 0.439 129 N N -0.061 118.530 118.700 -0.182 0.000 2.331 129 N HA -0.071 4.675 4.740 0.010 0.000 0.180 129 N C 1.692 176.762 175.510 -0.733 0.000 1.019 129 N CA 1.222 54.094 53.050 -0.298 0.000 0.881 129 N CB -0.320 38.089 38.487 -0.130 0.000 0.972 129 N HN 0.308 nan 8.380 nan 0.000 0.435 130 G N 0.567 108.774 108.800 -0.988 0.000 2.422 130 G HA2 -0.127 3.839 3.960 0.010 0.000 0.218 130 G HA3 -0.127 3.839 3.960 0.010 0.000 0.218 130 G C 1.685 176.399 174.900 -0.310 0.000 1.140 130 G CA 0.426 44.851 45.100 -1.125 0.000 0.775 130 G HN 0.160 nan 8.290 nan 0.000 0.545 131 V N 0.646 120.444 119.914 -0.193 0.000 2.307 131 V HA -0.167 3.959 4.120 0.010 0.000 0.245 131 V C 3.026 179.076 176.094 -0.075 0.000 1.045 131 V CA 1.501 63.737 62.300 -0.105 0.000 1.024 131 V CB -0.356 31.385 31.823 -0.137 0.000 0.651 131 V HN 0.249 nan 8.190 nan 0.000 0.449 132 V N -0.421 119.425 119.914 -0.112 0.000 2.287 132 V HA -0.299 3.827 4.120 0.010 0.000 0.248 132 V C 2.166 178.243 176.094 -0.028 0.000 1.053 132 V CA 2.579 64.833 62.300 -0.075 0.000 1.027 132 V CB -0.805 30.977 31.823 -0.069 0.000 0.646 132 V HN 0.588 nan 8.190 nan 0.000 0.447 133 F N -0.318 119.516 119.950 -0.193 0.000 2.134 133 F HA -0.207 4.326 4.527 0.009 0.000 0.299 133 F C 2.210 178.076 175.800 0.109 0.000 1.097 133 F CA 1.904 59.872 58.000 -0.054 0.000 1.264 133 F CB -0.306 38.535 39.000 -0.266 0.000 1.001 133 F HN 0.271 nan 8.300 nan 0.000 0.479 134 W N 2.041 123.310 121.300 -0.052 0.000 2.354 134 W HA -0.218 4.446 4.660 0.006 0.000 0.315 134 W C 2.010 178.441 176.519 -0.147 0.000 1.206 134 W CA 1.873 59.174 57.345 -0.073 0.000 1.290 134 W CB -1.153 28.299 29.460 -0.013 0.000 1.152 134 W HN 0.054 nan 8.180 nan 0.000 0.489 135 N N 0.334 119.128 118.700 0.156 0.000 2.244 135 N HA -0.195 4.551 4.740 0.010 0.000 0.183 135 N C 1.732 177.186 175.510 -0.092 0.000 1.016 135 N CA 1.628 54.691 53.050 0.021 0.000 0.866 135 N CB -0.811 37.635 38.487 -0.068 0.000 0.980 135 N HN 0.475 nan 8.380 nan 0.000 0.430 136 Q N -0.372 119.285 119.800 -0.237 0.000 2.079 136 Q HA -0.092 4.254 4.340 0.010 0.000 0.200 136 Q C 0.213 175.807 176.000 -0.676 0.000 0.974 136 Q CA 1.206 56.708 55.803 -0.503 0.000 0.840 136 Q CB 0.061 28.375 28.738 -0.707 0.000 0.898 136 Q HN 0.361 nan 8.270 nan 0.000 0.430 137 Y N 0.338 120.482 120.300 -0.260 0.000 2.756 137 Y HA 0.210 4.763 4.550 0.006 0.000 0.300 137 Y C 1.114 176.922 175.900 -0.153 0.000 1.113 137 Y CA -0.254 57.680 58.100 -0.278 0.000 1.291 137 Y CB 0.118 38.245 38.460 -0.554 0.000 1.175 137 Y HN 0.280 nan 8.280 nan 0.000 0.534 138 E N 0.563 120.786 120.200 0.038 0.000 2.153 138 E HA -0.209 4.147 4.350 0.010 0.000 0.194 138 E C 1.014 177.683 176.600 0.114 0.000 0.988 138 E CA 1.777 58.256 56.400 0.132 0.000 0.811 138 E CB 0.264 30.070 29.700 0.177 0.000 0.746 138 E HN 0.390 nan 8.360 nan 0.000 0.466 139 D N 0.017 120.467 120.400 0.084 0.000 2.097 139 D HA -0.111 4.535 4.640 0.010 0.000 0.197 139 D C 1.823 178.189 176.300 0.110 0.000 0.984 139 D CA 1.452 55.502 54.000 0.084 0.000 0.826 139 D CB -0.386 40.443 40.800 0.049 0.000 0.973 139 D HN 0.309 nan 8.370 nan 0.000 0.460 140 A N 0.515 123.410 122.820 0.125 0.000 1.930 140 A HA -0.090 4.236 4.320 0.010 0.000 0.217 140 A C 2.372 180.103 177.584 0.244 0.000 1.175 140 A CA 0.822 52.985 52.037 0.211 0.000 0.627 140 A CB -0.699 18.411 19.000 0.183 0.000 0.815 140 A HN 0.191 nan 8.150 nan 0.000 0.443 141 L N -0.340 120.938 121.223 0.092 0.000 2.056 141 L HA -0.180 4.166 4.340 0.010 0.000 0.207 141 L C 2.247 179.183 176.870 0.110 0.000 1.078 141 L CA 1.190 56.022 54.840 -0.013 0.000 0.749 141 L CB -0.578 41.349 42.059 -0.220 0.000 0.901 141 L HN 0.360 nan 8.230 nan 0.000 0.433 142 N N -0.003 118.812 118.700 0.192 0.000 2.188 142 N HA -0.173 4.573 4.740 0.010 0.000 0.184 142 N C 1.890 177.579 175.510 0.298 0.000 1.018 142 N CA 0.984 54.216 53.050 0.303 0.000 0.858 142 N CB -0.238 38.401 38.487 0.253 0.000 0.989 142 N HN 0.259 nan 8.380 nan 0.000 0.426 143 R N 0.715 121.374 120.500 0.266 0.000 2.115 143 R HA 0.070 4.416 4.340 0.010 0.000 0.230 143 R C 1.888 178.470 176.300 0.470 0.000 1.111 143 R CA 1.117 57.386 56.100 0.282 0.000 0.976 143 R CB -0.061 30.338 30.300 0.165 0.000 0.870 143 R HN 0.150 nan 8.270 nan 0.000 0.445 144 A N -0.099 123.026 122.820 0.508 0.000 1.968 144 A HA -0.155 4.171 4.320 0.010 0.000 0.217 144 A C 1.729 179.534 177.584 0.369 0.000 1.169 144 A CA 0.823 53.085 52.037 0.376 0.000 0.638 144 A CB -0.774 18.243 19.000 0.028 0.000 0.812 144 A HN 0.619 nan 8.150 nan 0.000 0.446 145 W N 1.068 122.432 121.300 0.106 0.000 2.381 145 W HA -0.142 4.526 4.660 0.012 0.000 0.301 145 W C 2.201 178.780 176.519 0.100 0.000 1.205 145 W CA 1.697 59.090 57.345 0.080 0.000 1.285 145 W CB -0.721 28.776 29.460 0.061 0.000 1.133 145 W HN 0.535 nan 8.180 nan 0.000 0.521 146 Q N -0.737 119.203 119.800 0.234 0.000 2.079 146 Q HA -0.159 4.187 4.340 0.010 0.000 0.200 146 Q C 2.106 178.133 176.000 0.046 0.000 0.974 146 Q CA 2.046 57.883 55.803 0.057 0.000 0.840 146 Q CB -0.657 28.105 28.738 0.040 0.000 0.898 146 Q HN 0.088 nan 8.270 nan 0.000 0.430 147 V N -0.592 119.351 119.914 0.048 0.000 2.407 147 V HA -0.185 3.940 4.120 0.010 0.000 0.245 147 V C 1.202 177.108 176.094 -0.314 0.000 1.041 147 V CA 1.605 63.799 62.300 -0.175 0.000 1.040 147 V CB -0.324 31.334 31.823 -0.276 0.000 0.671 147 V HN 0.342 nan 8.190 nan 0.000 0.455 148 Y N -0.188 120.203 120.300 0.151 0.000 2.462 148 Y HA 0.493 5.049 4.550 0.010 0.000 0.253 148 Y C 2.011 178.039 175.900 0.214 0.000 1.095 148 Y CA 0.425 58.611 58.100 0.143 0.000 1.283 148 Y CB 0.283 38.784 38.460 0.068 0.000 1.138 148 Y HN 0.272 nan 8.280 nan 0.000 0.522 149 G N 0.346 109.386 108.800 0.401 0.000 2.179 149 G HA2 -0.266 3.700 3.960 0.010 0.000 0.260 149 G HA3 -0.266 3.700 3.960 0.010 0.000 0.260 149 G C -0.196 175.037 174.900 0.554 0.000 0.977 149 G CA 0.211 45.606 45.100 0.493 0.000 0.641 149 G HN 0.114 nan 8.290 nan 0.000 0.533 150 V N 3.296 123.362 119.914 0.254 0.000 2.406 150 V HA 0.448 4.574 4.120 0.010 0.000 0.272 150 V C -1.132 174.729 176.094 -0.389 0.000 1.043 150 V CA -1.398 60.724 62.300 -0.296 0.000 0.915 150 V CB 1.406 32.919 31.823 -0.517 0.000 0.988 150 V HN 0.250 nan 8.190 nan 0.000 0.466 151 P HA 0.216 nan 4.420 nan 0.000 0.275 151 P C -2.390 174.397 177.300 -0.855 0.000 1.228 151 P CA -1.721 60.755 63.100 -1.042 0.000 0.786 151 P CB 0.943 32.273 31.700 -0.617 0.000 0.927 152 P HA -0.222 nan 4.420 nan 0.000 0.216 152 P C 1.545 178.272 177.300 -0.955 0.000 1.153 152 P CA 1.920 64.447 63.100 -0.956 0.000 0.858 152 P CB -0.228 30.793 31.700 -1.131 0.000 0.789 153 E N -0.961 118.830 120.200 -0.683 0.000 2.153 153 E HA -0.150 4.206 4.350 0.010 0.000 0.194 153 E C 1.744 178.194 176.600 -0.249 0.000 0.988 153 E CA 0.959 57.191 56.400 -0.279 0.000 0.811 153 E CB -0.825 28.924 29.700 0.082 0.000 0.746 153 E HN 0.138 nan 8.360 nan 0.000 0.466 154 I N 1.613 121.934 120.570 -0.414 0.000 2.233 154 I HA -0.162 4.014 4.170 0.010 0.000 0.243 154 I C 2.530 178.266 176.117 -0.635 0.000 1.093 154 I CA 1.009 61.976 61.300 -0.554 0.000 1.380 154 I CB -0.683 36.752 38.000 -0.941 0.000 1.067 154 I HN 0.193 nan 8.210 nan 0.000 0.413 155 I N 0.004 120.185 120.570 -0.648 0.000 2.394 155 I HA -0.215 3.961 4.170 0.010 0.000 0.251 155 I C 2.513 178.462 176.117 -0.280 0.000 1.136 155 I CA 0.818 61.809 61.300 -0.516 0.000 1.425 155 I CB -0.392 37.339 38.000 -0.448 0.000 1.079 155 I HN -0.025 nan 8.210 nan 0.000 0.425 156 V N 1.098 120.891 119.914 -0.202 0.000 2.453 156 V HA -0.138 3.988 4.120 0.010 0.000 0.247 156 V C 2.599 178.744 176.094 0.086 0.000 1.048 156 V CA 2.064 64.437 62.300 0.121 0.000 1.049 156 V CB -1.154 30.751 31.823 0.135 0.000 0.672 156 V HN 0.546 nan 8.190 nan 0.000 0.457 157 G N 0.006 108.756 108.800 -0.083 0.000 2.402 157 G HA2 -0.173 3.793 3.960 0.010 0.000 0.216 157 G HA3 -0.173 3.793 3.960 0.010 0.000 0.216 157 G C 1.498 176.188 174.900 -0.350 0.000 1.162 157 G CA 0.696 45.706 45.100 -0.150 0.000 0.777 157 G HN 0.353 nan 8.290 nan 0.000 0.539 158 I N 1.075 121.398 120.570 -0.412 0.000 2.163 158 I HA -0.074 4.102 4.170 0.010 0.000 0.240 158 I C 2.806 178.669 176.117 -0.424 0.000 1.081 158 I CA 1.051 62.060 61.300 -0.484 0.000 1.353 158 I CB -0.871 36.757 38.000 -0.621 0.000 1.054 158 I HN 0.163 nan 8.210 nan 0.000 0.407 159 I N 0.653 120.980 120.570 -0.403 0.000 2.454 159 I HA -0.181 3.995 4.170 0.010 0.000 0.254 159 I C 2.586 178.166 176.117 -0.896 0.000 1.156 159 I CA 1.205 62.228 61.300 -0.462 0.000 1.433 159 I CB -0.731 37.064 38.000 -0.342 0.000 1.082 159 I HN 0.230 nan 8.210 nan 0.000 0.432 160 G N 0.590 108.723 108.800 -1.111 0.000 2.414 160 G HA2 -0.156 3.810 3.960 0.010 0.000 0.215 160 G HA3 -0.156 3.810 3.960 0.010 0.000 0.215 160 G C 1.665 175.984 174.900 -0.969 0.000 1.188 160 G CA 0.667 44.679 45.100 -1.815 0.000 0.783 160 G HN 0.228 nan 8.290 nan 0.000 0.537 161 V N 0.653 120.191 119.914 -0.626 0.000 2.548 161 V HA -0.069 4.057 4.120 0.010 0.000 0.249 161 V C 2.765 178.710 176.094 -0.249 0.000 1.055 161 V CA 1.652 63.651 62.300 -0.502 0.000 1.065 161 V CB -0.136 31.189 31.823 -0.830 0.000 0.681 161 V HN 0.270 nan 8.190 nan 0.000 0.462 162 E N 0.894 120.946 120.200 -0.246 0.000 2.028 162 E HA -0.108 4.248 4.350 0.010 0.000 0.190 162 E C 2.079 178.598 176.600 -0.135 0.000 0.984 162 E CA 2.036 58.374 56.400 -0.102 0.000 0.800 162 E CB -0.289 29.378 29.700 -0.055 0.000 0.758 162 E HN 0.746 nan 8.360 nan 0.000 0.448 163 T N -3.213 111.188 114.554 -0.255 0.000 3.209 163 T HA 0.327 4.683 4.350 0.010 0.000 0.295 163 T C 0.317 174.848 174.700 -0.281 0.000 0.977 163 T CA -0.431 61.527 62.100 -0.237 0.000 0.922 163 T CB 0.281 68.991 68.868 -0.264 0.000 1.152 163 T HN 0.048 nan 8.240 nan 0.000 0.527 164 R N 1.338 121.578 120.500 -0.433 0.000 3.516 164 R HA -0.150 4.196 4.340 0.010 0.000 0.271 164 R C -0.621 175.575 176.300 -0.174 0.000 1.098 164 R CA 0.744 56.580 56.100 -0.440 0.000 0.732 164 R CB -2.215 28.032 30.300 -0.089 0.000 1.152 164 R HN 0.682 nan 8.270 nan 0.000 0.455 165 W N -1.862 119.299 121.300 -0.231 0.000 4.754 165 W HA -0.220 4.437 4.660 -0.005 0.000 0.389 165 W C 1.049 177.462 176.519 -0.177 0.000 1.497 165 W CA 1.139 58.295 57.345 -0.314 0.000 0.851 165 W CB -2.306 26.932 29.460 -0.371 0.000 2.661 165 W HN 0.876 nan 8.180 nan 0.000 1.339 166 G N -1.061 107.527 108.800 -0.354 0.000 2.176 166 G HA2 -0.391 3.575 3.960 0.010 0.000 0.253 166 G HA3 -0.391 3.575 3.960 0.010 0.000 0.253 166 G C 1.255 176.023 174.900 -0.220 0.000 0.979 166 G CA 0.702 45.422 45.100 -0.633 0.000 0.641 166 G HN 0.418 nan 8.290 nan 0.000 0.530 167 R N -0.764 119.685 120.500 -0.085 0.000 2.100 167 R HA 0.259 4.605 4.340 0.010 0.000 0.220 167 R C 0.664 176.935 176.300 -0.048 0.000 1.091 167 R CA 1.420 57.508 56.100 -0.020 0.000 0.986 167 R CB 0.295 30.620 30.300 0.042 0.000 0.888 167 R HN 0.355 nan 8.270 nan 0.000 0.444 168 V N 1.593 121.458 119.914 -0.082 0.000 2.276 168 V HA 0.196 4.322 4.120 0.010 0.000 0.268 168 V C 0.392 176.431 176.094 -0.092 0.000 1.032 168 V CA -0.077 62.181 62.300 -0.070 0.000 0.810 168 V CB 1.309 33.098 31.823 -0.056 0.000 1.060 168 V HN 0.251 nan 8.190 nan 0.000 0.446 169 M N 1.797 121.350 119.600 -0.079 0.000 2.441 169 M HA 0.428 4.914 4.480 0.010 0.000 0.244 169 M C 0.933 177.219 176.300 -0.023 0.000 1.122 169 M CA 0.592 55.853 55.300 -0.064 0.000 1.041 169 M CB 0.895 33.479 32.600 -0.027 0.000 1.438 169 M HN 0.764 nan 8.290 nan 0.000 0.484 170 G N 1.272 110.045 108.800 -0.044 0.000 2.697 170 G HA2 -0.088 3.878 3.960 0.010 0.000 0.684 170 G HA3 -0.088 3.878 3.960 0.010 0.000 0.684 170 G C -0.421 174.424 174.900 -0.091 0.000 1.274 170 G CA -0.852 44.194 45.100 -0.089 0.000 0.806 170 G HN 0.327 nan 8.290 nan 0.000 0.644 171 K N -0.214 120.085 120.400 -0.168 0.000 2.373 171 K HA 0.197 4.523 4.320 0.010 0.000 0.200 171 K C 0.717 177.214 176.600 -0.171 0.000 1.054 171 K CA 0.267 56.471 56.287 -0.138 0.000 1.065 171 K CB 0.982 33.412 32.500 -0.115 0.000 0.886 171 K HN 0.499 nan 8.250 nan 0.000 0.546 172 T N 2.183 116.577 114.554 -0.267 0.000 2.856 172 T HA 0.233 4.588 4.350 0.010 0.000 0.292 172 T C 0.070 174.673 174.700 -0.162 0.000 0.980 172 T CA -0.513 61.435 62.100 -0.254 0.000 1.091 172 T CB 1.065 69.677 68.868 -0.427 0.000 0.936 172 T HN 0.057 nan 8.240 nan 0.000 0.503 173 R N 2.732 123.164 120.500 -0.113 0.000 2.489 173 R HA 0.107 4.453 4.340 0.010 0.000 0.287 173 R C 1.305 177.517 176.300 -0.146 0.000 1.053 173 R CA -0.532 55.518 56.100 -0.085 0.000 1.036 173 R CB 0.330 30.607 30.300 -0.039 0.000 0.966 173 R HN 0.544 nan 8.270 nan 0.000 0.432 174 I N 3.151 123.604 120.570 -0.194 0.000 2.264 174 I HA -0.289 3.887 4.170 0.010 0.000 0.248 174 I C 2.168 177.954 176.117 -0.552 0.000 1.111 174 I CA 1.312 62.346 61.300 -0.444 0.000 1.382 174 I CB -0.833 36.718 38.000 -0.748 0.000 1.060 174 I HN 0.617 nan 8.210 nan 0.000 0.418 175 L N 1.111 122.137 121.223 -0.328 0.000 2.093 175 L HA -0.182 4.163 4.340 0.010 0.000 0.208 175 L C 2.032 178.811 176.870 -0.152 0.000 1.085 175 L CA 1.869 56.617 54.840 -0.152 0.000 0.755 175 L CB -0.625 41.503 42.059 0.115 0.000 0.904 175 L HN 0.117 nan 8.230 nan 0.000 0.435 176 D N -0.010 120.335 120.400 -0.091 0.000 2.084 176 D HA -0.173 4.473 4.640 0.010 0.000 0.194 176 D C 2.227 178.464 176.300 -0.105 0.000 0.990 176 D CA 1.647 55.628 54.000 -0.031 0.000 0.826 176 D CB -0.438 40.358 40.800 -0.006 0.000 0.971 176 D HN 0.466 nan 8.370 nan 0.000 0.453 177 A N 0.884 123.603 122.820 -0.169 0.000 1.851 177 A HA -0.160 4.165 4.320 0.010 0.000 0.216 177 A C 2.426 179.811 177.584 -0.331 0.000 1.195 177 A CA 1.268 53.175 52.037 -0.216 0.000 0.622 177 A CB -0.968 17.902 19.000 -0.218 0.000 0.831 177 A HN 0.226 nan 8.150 nan 0.000 0.444 178 L N -1.048 119.958 121.223 -0.363 0.000 2.141 178 L HA -0.161 4.185 4.340 0.010 0.000 0.209 178 L C 3.026 179.558 176.870 -0.564 0.000 1.094 178 L CA 0.992 55.596 54.840 -0.394 0.000 0.763 178 L CB -0.581 41.273 42.059 -0.342 0.000 0.908 178 L HN 0.470 nan 8.230 nan 0.000 0.437 179 A N -0.538 121.910 122.820 -0.620 0.000 1.968 179 A HA -0.130 4.196 4.320 0.010 0.000 0.217 179 A C 2.351 179.343 177.584 -0.987 0.000 1.169 179 A CA 1.907 53.284 52.037 -1.100 0.000 0.638 179 A CB -0.639 17.859 19.000 -0.837 0.000 0.812 179 A HN 0.328 nan 8.150 nan 0.000 0.446 180 T N 0.400 114.734 114.554 -0.367 0.000 2.737 180 T HA -0.033 4.322 4.350 0.010 0.000 0.265 180 T C 1.705 176.305 174.700 -0.166 0.000 1.038 180 T CA 1.402 63.473 62.100 -0.048 0.000 1.144 180 T CB -0.314 68.557 68.868 0.005 0.000 0.866 180 T HN 0.354 nan 8.240 nan 0.000 0.434 181 L N 0.671 121.683 121.223 -0.353 0.000 2.376 181 L HA 0.026 4.372 4.340 0.010 0.000 0.219 181 L C 2.617 179.411 176.870 -0.126 0.000 1.133 181 L CA 0.569 55.194 54.840 -0.357 0.000 0.816 181 L CB -0.257 41.239 42.059 -0.939 0.000 0.933 181 L HN 0.210 nan 8.230 nan 0.000 0.449 182 S N -0.568 114.922 115.700 -0.350 0.000 2.371 182 S HA 0.043 4.519 4.470 0.010 0.000 0.221 182 S C 1.357 175.921 174.600 -0.059 0.000 1.036 182 S CA 0.802 58.806 58.200 -0.326 0.000 0.965 182 S CB 0.002 62.658 63.200 -0.906 0.000 0.845 182 S HN 0.295 nan 8.310 nan 0.000 0.475 183 F N 1.093 120.991 119.950 -0.086 0.000 2.721 183 F HA 0.400 4.934 4.527 0.011 0.000 0.301 183 F C 0.744 176.616 175.800 0.120 0.000 1.096 183 F CA -0.454 57.542 58.000 -0.007 0.000 1.308 183 F CB -0.681 38.257 39.000 -0.105 0.000 1.086 183 F HN 0.075 nan 8.300 nan 0.000 0.587 184 N N -1.441 117.429 118.700 0.283 0.000 2.387 184 N HA 0.074 4.820 4.740 0.010 0.000 0.259 184 N C -1.129 174.537 175.510 0.261 0.000 1.369 184 N CA 0.029 53.231 53.050 0.254 0.000 0.867 184 N CB 0.580 39.226 38.487 0.265 0.000 1.341 184 N HN 0.082 nan 8.380 nan 0.000 0.495 185 Y N -0.100 120.242 120.300 0.070 0.000 2.520 185 Y HA 0.348 4.905 4.550 0.011 0.000 0.339 185 Y C -2.360 173.590 175.900 0.085 0.000 1.113 185 Y CA -1.862 56.270 58.100 0.054 0.000 1.255 185 Y CB 1.346 39.812 38.460 0.011 0.000 1.099 185 Y HN -0.003 nan 8.280 nan 0.000 0.628 186 P HA -0.233 nan 4.420 nan 0.000 0.216 186 P C 1.627 178.895 177.300 -0.053 0.000 1.154 186 P CA 1.687 64.770 63.100 -0.027 0.000 0.865 186 P CB 0.238 31.905 31.700 -0.054 0.000 0.789 187 R N -0.156 120.203 120.500 -0.235 0.000 2.103 187 R HA -0.095 4.251 4.340 0.010 0.000 0.242 187 R C 1.296 177.637 176.300 0.068 0.000 1.142 187 R CA 1.486 57.497 56.100 -0.149 0.000 0.960 187 R CB 0.003 30.116 30.300 -0.312 0.000 0.858 187 R HN 0.137 nan 8.270 nan 0.000 0.439 188 R N -1.532 119.132 120.500 0.274 0.000 2.629 188 R HA 0.245 4.591 4.340 0.010 0.000 0.408 188 R C 1.101 177.687 176.300 0.477 0.000 1.057 188 R CA 0.303 56.654 56.100 0.418 0.000 1.119 188 R CB 1.161 31.830 30.300 0.615 0.000 1.403 188 R HN 0.125 nan 8.270 nan 0.000 0.576 189 A N 1.615 124.637 122.820 0.335 0.000 1.940 189 A HA -0.202 4.124 4.320 0.010 0.000 0.219 189 A C 1.832 179.549 177.584 0.222 0.000 1.176 189 A CA 1.376 53.577 52.037 0.274 0.000 0.631 189 A CB -0.086 19.034 19.000 0.199 0.000 0.814 189 A HN 0.318 nan 8.150 nan 0.000 0.446 190 E N -1.910 118.402 120.200 0.187 0.000 2.107 190 E HA -0.172 4.184 4.350 0.010 0.000 0.191 190 E C 1.883 178.555 176.600 0.120 0.000 0.982 190 E CA 1.329 57.815 56.400 0.144 0.000 0.809 190 E CB -0.279 29.491 29.700 0.115 0.000 0.756 190 E HN 0.837 nan 8.360 nan 0.000 0.459 191 Y N 0.276 120.568 120.300 -0.013 0.000 2.163 191 Y HA -0.198 4.357 4.550 0.009 0.000 0.288 191 Y C 1.719 177.477 175.900 -0.236 0.000 1.136 191 Y CA 1.431 59.433 58.100 -0.163 0.000 1.147 191 Y CB -0.236 38.045 38.460 -0.298 0.000 0.987 191 Y HN -0.089 nan 8.280 nan 0.000 0.509 192 F N -0.634 119.312 119.950 -0.007 0.000 2.558 192 F HA -0.048 4.484 4.527 0.009 0.000 0.298 192 F C 2.815 178.497 175.800 -0.196 0.000 1.119 192 F CA 1.257 59.158 58.000 -0.164 0.000 1.451 192 F CB -0.723 38.245 39.000 -0.054 0.000 1.091 192 F HN 0.124 nan 8.300 nan 0.000 0.563 193 S N -0.083 115.641 115.700 0.040 0.000 2.371 193 S HA -0.075 4.401 4.470 0.010 0.000 0.224 193 S C 2.472 177.149 174.600 0.129 0.000 1.029 193 S CA 1.371 59.614 58.200 0.072 0.000 0.978 193 S CB -0.773 62.545 63.200 0.197 0.000 0.833 193 S HN 0.380 nan 8.310 nan 0.000 0.466 194 G N 0.989 109.800 108.800 0.018 0.000 2.443 194 G HA2 -0.093 3.873 3.960 0.010 0.000 0.219 194 G HA3 -0.093 3.873 3.960 0.010 0.000 0.219 194 G C 1.454 176.317 174.900 -0.063 0.000 1.131 194 G CA 0.492 45.586 45.100 -0.009 0.000 0.775 194 G HN 0.473 nan 8.290 nan 0.000 0.547 195 E N -0.023 120.074 120.200 -0.171 0.000 2.112 195 E HA -0.010 4.346 4.350 0.010 0.000 0.190 195 E C 2.430 179.045 176.600 0.025 0.000 0.979 195 E CA 0.293 56.611 56.400 -0.137 0.000 0.814 195 E CB -0.336 29.219 29.700 -0.241 0.000 0.762 195 E HN 0.393 nan 8.360 nan 0.000 0.460 196 L N 1.769 123.000 121.223 0.014 0.000 2.093 196 L HA -0.108 4.238 4.340 0.010 0.000 0.208 196 L C 2.273 179.305 176.870 0.270 0.000 1.085 196 L CA 1.776 56.651 54.840 0.059 0.000 0.755 196 L CB -0.382 41.504 42.059 -0.289 0.000 0.904 196 L HN 0.078 nan 8.230 nan 0.000 0.435 197 E N -1.176 119.214 120.200 0.316 0.000 2.038 197 E HA -0.237 4.119 4.350 0.010 0.000 0.195 197 E C 1.844 178.483 176.600 0.064 0.000 1.000 197 E CA 2.020 58.554 56.400 0.224 0.000 0.803 197 E CB -0.132 29.663 29.700 0.158 0.000 0.750 197 E HN 0.515 nan 8.360 nan 0.000 0.448 198 T N 0.623 115.224 114.554 0.078 0.000 2.833 198 T HA -0.157 4.199 4.350 0.010 0.000 0.269 198 T C 1.362 176.128 174.700 0.110 0.000 1.054 198 T CA 1.205 63.350 62.100 0.075 0.000 1.135 198 T CB -0.409 68.513 68.868 0.089 0.000 0.869 198 T HN 0.263 nan 8.240 nan 0.000 0.466 199 F N 1.753 121.704 119.950 0.002 0.000 2.113 199 F HA 0.043 4.576 4.527 0.009 0.000 0.297 199 F C 1.853 177.662 175.800 0.015 0.000 1.103 199 F CA 0.967 58.961 58.000 -0.011 0.000 1.248 199 F CB -0.558 38.435 39.000 -0.012 0.000 0.999 199 F HN 0.039 nan 8.300 nan 0.000 0.475 200 L N -0.129 121.036 121.223 -0.096 0.000 2.083 200 L HA -0.234 4.112 4.340 0.010 0.000 0.209 200 L C 2.468 179.349 176.870 0.018 0.000 1.083 200 L CA 1.202 55.968 54.840 -0.123 0.000 0.752 200 L CB -0.723 41.298 42.059 -0.064 0.000 0.899 200 L HN 0.240 nan 8.230 nan 0.000 0.433 201 L N -1.097 120.142 121.223 0.026 0.000 2.156 201 L HA -0.200 4.146 4.340 0.010 0.000 0.208 201 L C 2.578 179.454 176.870 0.010 0.000 1.095 201 L CA 0.941 55.818 54.840 0.062 0.000 0.770 201 L CB -0.338 41.709 42.059 -0.020 0.000 0.914 201 L HN 0.376 nan 8.230 nan 0.000 0.439 202 M N -0.063 119.498 119.600 -0.065 0.000 2.200 202 M HA -0.134 4.352 4.480 0.010 0.000 0.265 202 M C 2.241 178.434 176.300 -0.178 0.000 1.066 202 M CA 1.847 57.066 55.300 -0.135 0.000 1.127 202 M CB -0.059 32.311 32.600 -0.383 0.000 1.379 202 M HN 0.226 nan 8.290 nan 0.000 0.420 203 A N 0.517 123.163 122.820 -0.289 0.000 2.066 203 A HA -0.151 4.175 4.320 0.010 0.000 0.218 203 A C 2.197 179.710 177.584 -0.118 0.000 1.157 203 A CA 1.430 53.307 52.037 -0.267 0.000 0.670 203 A CB -0.686 18.037 19.000 -0.462 0.000 0.804 203 A HN 0.669 nan 8.150 nan 0.000 0.453 204 R N -0.447 120.013 120.500 -0.067 0.000 2.080 204 R HA -0.072 4.274 4.340 0.010 0.000 0.222 204 R C 0.827 177.118 176.300 -0.016 0.000 1.107 204 R CA 1.369 57.442 56.100 -0.044 0.000 0.980 204 R CB -0.216 30.051 30.300 -0.054 0.000 0.879 204 R HN 0.311 nan 8.270 nan 0.000 0.439 205 D N 0.686 121.097 120.400 0.017 0.000 2.224 205 D HA -0.082 4.564 4.640 0.010 0.000 0.205 205 D C 0.859 177.222 176.300 0.105 0.000 0.965 205 D CA 0.893 54.931 54.000 0.063 0.000 0.852 205 D CB 0.179 41.043 40.800 0.106 0.000 0.947 205 D HN 0.245 nan 8.370 nan 0.000 0.494 206 E N 0.375 120.635 120.200 0.099 0.000 2.501 206 E HA 0.052 4.408 4.350 0.010 0.000 0.200 206 E C 0.185 176.837 176.600 0.086 0.000 1.016 206 E CA -0.075 56.421 56.400 0.161 0.000 0.921 206 E CB 0.468 30.263 29.700 0.159 0.000 1.034 206 E HN 0.227 nan 8.360 nan 0.000 0.468 207 Q N 0.763 120.587 119.800 0.040 0.000 2.481 207 Q HA -0.159 4.187 4.340 0.010 0.000 0.272 207 Q C -0.684 175.298 176.000 -0.031 0.000 1.157 207 Q CA 0.857 56.663 55.803 0.003 0.000 0.935 207 Q CB -1.242 27.508 28.738 0.021 0.000 1.338 207 Q HN 0.305 nan 8.270 nan 0.000 0.494 208 D N 0.918 121.288 120.400 -0.051 0.000 2.264 208 D HA 0.172 4.818 4.640 0.010 0.000 0.249 208 D C -0.002 176.247 176.300 -0.084 0.000 1.070 208 D CA -0.249 53.704 54.000 -0.079 0.000 0.912 208 D CB 0.967 41.707 40.800 -0.100 0.000 1.193 208 D HN 0.003 nan 8.370 nan 0.000 0.427 209 D N 1.771 122.129 120.400 -0.071 0.000 2.316 209 D HA 0.092 4.738 4.640 0.010 0.000 0.245 209 D C -1.461 174.814 176.300 -0.041 0.000 1.171 209 D CA -2.025 51.948 54.000 -0.045 0.000 0.856 209 D CB 1.407 42.188 40.800 -0.032 0.000 1.090 209 D HN -0.021 nan 8.370 nan 0.000 0.476 210 P HA -0.167 nan 4.420 nan 0.000 0.218 210 P C 1.359 178.775 177.300 0.192 0.000 1.146 210 P CA 0.916 64.015 63.100 -0.002 0.000 0.820 210 P CB 0.381 32.077 31.700 -0.006 0.000 0.778 211 L N -1.109 120.174 121.223 0.101 0.000 2.375 211 L HA 0.066 4.411 4.340 0.010 0.000 0.215 211 L C 2.017 178.909 176.870 0.037 0.000 1.108 211 L CA 0.893 55.783 54.840 0.085 0.000 0.830 211 L CB -0.900 41.194 42.059 0.058 0.000 0.959 211 L HN -0.083 nan 8.230 nan 0.000 0.457 212 N N -0.348 118.353 118.700 0.002 0.000 2.494 212 N HA 0.065 4.811 4.740 0.010 0.000 0.182 212 N C 0.036 175.484 175.510 -0.104 0.000 1.076 212 N CA 0.100 53.115 53.050 -0.057 0.000 0.908 212 N CB 0.159 38.594 38.487 -0.087 0.000 0.967 212 N HN 0.199 nan 8.380 nan 0.000 0.449 213 L N 1.421 122.618 121.223 -0.043 0.000 2.331 213 L HA 0.291 4.637 4.340 0.010 0.000 0.278 213 L C 0.083 176.952 176.870 -0.003 0.000 1.106 213 L CA -0.054 54.737 54.840 -0.081 0.000 0.824 213 L CB 0.920 43.059 42.059 0.133 0.000 1.142 213 L HN -0.025 nan 8.230 nan 0.000 0.443 214 K N 1.769 122.162 120.400 -0.012 0.000 2.340 214 K HA 0.877 5.203 4.320 0.010 0.000 0.244 214 K C -0.088 176.604 176.600 0.153 0.000 0.973 214 K CA -0.718 55.584 56.287 0.024 0.000 0.828 214 K CB 2.521 35.000 32.500 -0.035 0.000 1.226 214 K HN 0.740 nan 8.250 nan 0.000 0.437 215 G N 0.070 108.880 108.800 0.017 0.000 2.529 215 G HA2 0.177 4.142 3.960 0.010 0.000 0.238 215 G HA3 0.177 4.142 3.960 0.010 0.000 0.238 215 G C -0.868 173.944 174.900 -0.146 0.000 1.207 215 G CA -0.444 44.658 45.100 0.003 0.000 0.928 215 G HN 0.590 nan 8.290 nan 0.000 0.495 216 S N -0.845 114.775 115.700 -0.134 0.000 2.641 216 S HA 0.457 4.933 4.470 0.010 0.000 0.261 216 S C 0.809 175.262 174.600 -0.245 0.000 1.257 216 S CA -0.040 58.050 58.200 -0.185 0.000 0.983 216 S CB 0.544 63.714 63.200 -0.049 0.000 0.990 216 S HN 0.429 nan 8.310 nan 0.000 0.572 217 F N -0.015 119.890 119.950 -0.075 0.000 2.699 217 F HA 0.242 4.774 4.527 0.009 0.000 0.298 217 F C 2.174 177.870 175.800 -0.172 0.000 1.154 217 F CA 0.633 58.563 58.000 -0.118 0.000 1.457 217 F CB -0.194 38.742 39.000 -0.107 0.000 1.106 217 F HN 0.710 nan 8.300 nan 0.000 0.585 218 A N -0.646 122.187 122.820 0.021 0.000 2.431 218 A HA 0.534 4.860 4.320 0.010 0.000 0.239 218 A C 1.637 179.240 177.584 0.031 0.000 1.230 218 A CA 0.494 52.528 52.037 -0.004 0.000 0.928 218 A CB -0.422 18.663 19.000 0.141 0.000 1.006 218 A HN 0.422 nan 8.150 nan 0.000 0.520 219 G N -1.031 107.733 108.800 -0.060 0.000 2.142 219 G HA2 0.152 4.117 3.960 0.010 0.000 0.225 219 G HA3 0.152 4.117 3.960 0.010 0.000 0.225 219 G C 0.332 175.202 174.900 -0.050 0.000 1.015 219 G CA 0.231 45.270 45.100 -0.103 0.000 0.716 219 G HN 1.559 nan 8.290 nan 0.000 0.508 220 A N -0.207 122.597 122.820 -0.026 0.000 2.354 220 A HA 0.866 5.192 4.320 0.010 0.000 0.269 220 A C 0.399 177.953 177.584 -0.049 0.000 1.109 220 A CA 0.242 52.264 52.037 -0.025 0.000 0.800 220 A CB 0.447 19.429 19.000 -0.030 0.000 1.045 220 A HN 0.695 nan 8.150 nan 0.000 0.489 221 M N 1.675 121.216 119.600 -0.099 0.000 2.530 221 M HA 0.623 5.109 4.480 0.010 0.000 0.307 221 M C 0.587 176.501 176.300 -0.642 0.000 1.161 221 M CA 0.267 55.380 55.300 -0.313 0.000 0.903 221 M CB 2.059 34.438 32.600 -0.368 0.000 1.711 221 M HN 1.475 nan 8.290 nan 0.000 0.451 222 G N 0.393 108.543 108.800 -1.083 0.000 2.697 222 G HA2 -0.284 3.682 3.960 0.010 0.000 0.240 222 G HA3 -0.284 3.682 3.960 0.010 0.000 0.240 222 G C -0.132 174.529 174.900 -0.399 0.000 1.346 222 G CA 0.193 44.650 45.100 -1.071 0.000 0.887 222 G HN 0.802 nan 8.290 nan 0.000 0.569 223 Y N 0.632 120.731 120.300 -0.335 0.000 2.151 223 Y HA -0.022 4.536 4.550 0.014 0.000 0.284 223 Y C 3.050 178.826 175.900 -0.206 0.000 1.166 223 Y CA 2.847 60.821 58.100 -0.210 0.000 1.163 223 Y CB -0.370 37.997 38.460 -0.154 0.000 0.974 223 Y HN 0.718 nan 8.280 nan 0.000 0.511 224 G N -1.544 107.232 108.800 -0.038 0.000 3.088 224 G HA2 0.016 3.982 3.960 0.010 0.000 0.217 224 G HA3 0.016 3.982 3.960 0.010 0.000 0.217 224 G C 0.104 175.095 174.900 0.151 0.000 1.159 224 G CA -0.065 45.069 45.100 0.057 0.000 0.760 224 G HN 0.182 nan 8.290 nan 0.000 0.550 225 Q N -0.702 119.094 119.800 -0.007 0.000 2.452 225 Q HA -0.176 4.170 4.340 0.010 0.000 0.318 225 Q C -0.616 175.416 176.000 0.055 0.000 1.386 225 Q CA 0.529 56.322 55.803 -0.016 0.000 0.872 225 Q CB -1.971 26.758 28.738 -0.014 0.000 1.151 225 Q HN 0.419 nan 8.270 nan 0.000 0.417 226 F N 0.431 120.264 119.950 -0.196 0.000 2.443 226 F HA 0.205 4.738 4.527 0.010 0.000 0.353 226 F C 1.363 177.108 175.800 -0.092 0.000 1.101 226 F CA -0.373 57.529 58.000 -0.163 0.000 1.226 226 F CB 0.539 39.501 39.000 -0.064 0.000 1.140 226 F HN 0.121 nan 8.300 nan 0.000 0.557 227 M N 5.675 125.267 119.600 -0.015 0.000 2.228 227 M HA 0.160 4.646 4.480 0.010 0.000 0.326 227 M C -1.215 175.144 176.300 0.100 0.000 1.122 227 M CA -2.168 53.145 55.300 0.022 0.000 1.161 227 M CB 0.416 33.011 32.600 -0.009 0.000 1.437 227 M HN 0.242 nan 8.290 nan 0.000 0.465 228 P HA -0.160 nan 4.420 nan 0.000 0.217 228 P C 1.276 178.684 177.300 0.180 0.000 1.151 228 P CA 1.849 65.048 63.100 0.165 0.000 0.849 228 P CB 0.046 31.824 31.700 0.131 0.000 0.787 229 S N -2.518 113.219 115.700 0.060 0.000 2.453 229 S HA -0.014 4.462 4.470 0.010 0.000 0.231 229 S C 1.942 176.552 174.600 0.017 0.000 1.005 229 S CA 1.085 59.298 58.200 0.022 0.000 0.949 229 S CB -1.060 62.111 63.200 -0.048 0.000 0.774 229 S HN 0.009 nan 8.310 nan 0.000 0.510 230 S N 0.583 116.316 115.700 0.055 0.000 2.436 230 S HA 0.093 4.569 4.470 0.010 0.000 0.228 230 S C 1.377 176.123 174.600 0.242 0.000 1.014 230 S CA 0.595 58.817 58.200 0.037 0.000 0.950 230 S CB -0.483 62.489 63.200 -0.380 0.000 0.784 230 S HN 0.751 nan 8.310 nan 0.000 0.504 231 Y N 2.767 123.231 120.300 0.273 0.000 2.163 231 Y HA -0.068 4.487 4.550 0.010 0.000 0.288 231 Y C 2.244 178.243 175.900 0.165 0.000 1.136 231 Y CA 1.937 60.240 58.100 0.337 0.000 1.147 231 Y CB -0.320 38.282 38.460 0.237 0.000 0.987 231 Y HN 0.053 nan 8.280 nan 0.000 0.509 232 K N 0.106 120.543 120.400 0.062 0.000 2.009 232 K HA -0.254 4.072 4.320 0.010 0.000 0.210 232 K C 1.988 178.451 176.600 -0.229 0.000 1.049 232 K CA 2.332 58.564 56.287 -0.093 0.000 0.929 232 K CB -0.231 32.300 32.500 0.052 0.000 0.714 232 K HN 0.549 nan 8.250 nan 0.000 0.440 233 Q N -1.517 118.088 119.800 -0.324 0.000 2.212 233 Q HA -0.080 4.266 4.340 0.010 0.000 0.199 233 Q C 1.106 176.680 176.000 -0.710 0.000 0.950 233 Q CA 1.065 56.489 55.803 -0.630 0.000 0.863 233 Q CB 0.260 28.384 28.738 -1.025 0.000 0.944 233 Q HN 0.420 nan 8.270 nan 0.000 0.465 234 Y N -0.891 119.436 120.300 0.045 0.000 2.423 234 Y HA 0.420 4.976 4.550 0.009 0.000 0.257 234 Y C 0.581 176.618 175.900 0.229 0.000 1.087 234 Y CA -0.687 57.498 58.100 0.142 0.000 1.258 234 Y CB 0.239 38.822 38.460 0.204 0.000 1.237 234 Y HN -0.094 nan 8.280 nan 0.000 0.517 235 A N 1.736 124.742 122.820 0.311 0.000 2.462 235 A HA 0.534 4.860 4.320 0.010 0.000 0.243 235 A C 0.089 177.675 177.584 0.005 0.000 1.076 235 A CA 0.055 52.165 52.037 0.122 0.000 0.773 235 A CB -0.092 18.911 19.000 0.005 0.000 1.010 235 A HN 0.238 nan 8.150 nan 0.000 0.493 236 V N -0.290 119.641 119.914 0.028 0.000 3.040 236 V HA 0.638 4.764 4.120 0.010 0.000 0.312 236 V C -0.519 175.649 176.094 0.123 0.000 1.115 236 V CA -0.843 61.507 62.300 0.084 0.000 0.998 236 V CB 2.014 33.938 31.823 0.168 0.000 1.042 236 V HN 0.789 nan 8.190 nan 0.000 0.433 237 D N 1.503 121.992 120.400 0.148 0.000 2.517 237 D HA 0.228 4.874 4.640 0.010 0.000 0.220 237 D C 0.266 176.703 176.300 0.229 0.000 1.158 237 D CA -0.244 53.851 54.000 0.157 0.000 0.992 237 D CB 0.156 41.020 40.800 0.107 0.000 1.058 237 D HN 0.515 nan 8.370 nan 0.000 0.516 238 F N 1.772 121.751 119.950 0.047 0.000 2.615 238 F HA -0.005 4.527 4.527 0.009 0.000 0.297 238 F C 2.373 178.195 175.800 0.038 0.000 1.124 238 F CA 0.762 58.795 58.000 0.055 0.000 1.451 238 F CB 0.021 39.049 39.000 0.047 0.000 1.103 238 F HN 0.399 nan 8.300 nan 0.000 0.569 239 S N -0.851 114.905 115.700 0.093 0.000 2.527 239 S HA 0.184 4.660 4.470 0.010 0.000 0.222 239 S C 1.902 176.498 174.600 -0.008 0.000 0.985 239 S CA 0.611 58.821 58.200 0.017 0.000 0.921 239 S CB -0.506 62.726 63.200 0.053 0.000 0.772 239 S HN 0.620 nan 8.310 nan 0.000 0.529 240 G N 2.515 111.320 108.800 0.010 0.000 2.148 240 G HA2 -0.304 3.662 3.960 0.010 0.000 0.254 240 G HA3 -0.304 3.662 3.960 0.010 0.000 0.254 240 G C 0.358 175.278 174.900 0.033 0.000 0.981 240 G CA 0.510 45.613 45.100 0.005 0.000 0.670 240 G HN 0.778 nan 8.290 nan 0.000 0.528 241 D N -0.087 120.354 120.400 0.068 0.000 2.349 241 D HA 0.333 4.979 4.640 0.010 0.000 0.224 241 D C 1.856 178.231 176.300 0.124 0.000 1.029 241 D CA 0.733 54.793 54.000 0.101 0.000 0.879 241 D CB -0.629 40.248 40.800 0.129 0.000 0.906 241 D HN 1.587 nan 8.370 nan 0.000 0.528 242 G N -0.373 108.464 108.800 0.062 0.000 2.199 242 G HA2 -0.239 3.727 3.960 0.010 0.000 0.254 242 G HA3 -0.239 3.727 3.960 0.010 0.000 0.254 242 G C 0.134 174.938 174.900 -0.160 0.000 0.982 242 G CA 0.198 45.273 45.100 -0.042 0.000 0.632 242 G HN 0.569 nan 8.290 nan 0.000 0.529 243 H N -0.799 118.313 119.070 0.071 0.000 2.670 243 H HA 0.612 5.174 4.556 0.010 0.000 0.361 243 H C -0.245 175.154 175.328 0.117 0.000 1.169 243 H CA -0.580 55.525 56.048 0.095 0.000 1.198 243 H CB 1.782 31.599 29.762 0.091 0.000 1.700 243 H HN 0.124 nan 8.280 nan 0.000 0.542 244 I N 2.757 123.501 120.570 0.290 0.000 2.388 244 I HA 0.054 4.229 4.170 0.010 0.000 0.281 244 I C 0.036 176.350 176.117 0.327 0.000 1.046 244 I CA -0.440 61.016 61.300 0.261 0.000 1.187 244 I CB 0.438 38.569 38.000 0.218 0.000 1.351 244 I HN 0.269 nan 8.210 nan 0.000 0.472 245 N N 6.233 125.084 118.700 0.251 0.000 2.437 245 N HA 0.332 5.078 4.740 0.010 0.000 0.259 245 N C 0.560 176.190 175.510 0.200 0.000 0.983 245 N CA -0.306 52.911 53.050 0.278 0.000 0.937 245 N CB 1.673 40.306 38.487 0.243 0.000 1.122 245 N HN 0.536 nan 8.380 nan 0.000 0.499 246 L N 1.635 122.958 121.223 0.166 0.000 2.376 246 L HA 0.071 4.417 4.340 0.010 0.000 0.219 246 L C 1.094 177.842 176.870 -0.203 0.000 1.133 246 L CA 0.523 55.255 54.840 -0.181 0.000 0.816 246 L CB 0.026 41.795 42.059 -0.484 0.000 0.933 246 L HN 0.563 nan 8.230 nan 0.000 0.449 247 W N -0.198 121.182 121.300 0.134 0.000 3.330 247 W HA 0.137 4.799 4.660 0.004 0.000 0.348 247 W C 0.467 177.138 176.519 0.253 0.000 1.205 247 W CA -0.341 57.142 57.345 0.231 0.000 1.841 247 W CB 0.233 29.775 29.460 0.137 0.000 1.084 247 W HN 0.027 nan 8.180 nan 0.000 0.665 248 D N 1.799 122.342 120.400 0.239 0.000 2.280 248 D HA 0.091 4.737 4.640 0.010 0.000 0.236 248 D C -1.268 174.874 176.300 -0.264 0.000 1.082 248 D CA -2.035 51.997 54.000 0.053 0.000 0.834 248 D CB 2.690 43.532 40.800 0.070 0.000 1.100 248 D HN -0.164 nan 8.370 nan 0.000 0.486 249 P HA -0.167 nan 4.420 nan 0.000 0.216 249 P C 1.583 178.510 177.300 -0.622 0.000 1.153 249 P CA 0.755 63.233 63.100 -1.036 0.000 0.858 249 P CB 0.429 31.340 31.700 -1.314 0.000 0.789 250 V N 0.799 120.481 119.914 -0.387 0.000 2.427 250 V HA -0.171 3.955 4.120 0.010 0.000 0.248 250 V C 2.248 178.355 176.094 0.021 0.000 1.051 250 V CA 2.216 64.442 62.300 -0.124 0.000 1.048 250 V CB -1.379 30.439 31.823 -0.009 0.000 0.666 250 V HN 0.031 nan 8.190 nan 0.000 0.456 251 D N 0.534 120.923 120.400 -0.019 0.000 2.144 251 D HA -0.054 4.592 4.640 0.010 0.000 0.200 251 D C 2.246 178.474 176.300 -0.120 0.000 0.978 251 D CA 1.514 55.525 54.000 0.018 0.000 0.833 251 D CB -0.311 40.508 40.800 0.032 0.000 0.961 251 D HN 0.402 nan 8.370 nan 0.000 0.470 252 A N 0.627 123.324 122.820 -0.205 0.000 1.902 252 A HA -0.149 4.177 4.320 0.010 0.000 0.217 252 A C 2.340 179.765 177.584 -0.265 0.000 1.181 252 A CA 0.936 52.803 52.037 -0.283 0.000 0.623 252 A CB -0.716 18.131 19.000 -0.256 0.000 0.818 252 A HN 0.196 nan 8.150 nan 0.000 0.443 253 I N -0.405 120.034 120.570 -0.219 0.000 2.142 253 I HA -0.224 3.952 4.170 0.010 0.000 0.240 253 I C 2.748 178.637 176.117 -0.380 0.000 1.078 253 I CA 1.310 62.476 61.300 -0.222 0.000 1.343 253 I CB -0.720 37.198 38.000 -0.137 0.000 1.046 253 I HN 0.400 nan 8.210 nan 0.000 0.405 254 G N -0.144 108.351 108.800 -0.508 0.000 2.422 254 G HA2 -0.217 3.749 3.960 0.010 0.000 0.218 254 G HA3 -0.217 3.749 3.960 0.010 0.000 0.218 254 G C 1.750 176.308 174.900 -0.570 0.000 1.146 254 G CA 0.971 45.499 45.100 -0.954 0.000 0.769 254 G HN 0.373 nan 8.290 nan 0.000 0.547 255 S N -0.016 115.489 115.700 -0.325 0.000 2.383 255 S HA -0.085 4.391 4.470 0.010 0.000 0.227 255 S C 2.411 177.046 174.600 0.057 0.000 1.026 255 S CA 1.064 59.161 58.200 -0.170 0.000 0.981 255 S CB -0.138 62.828 63.200 -0.390 0.000 0.818 255 S HN 0.180 nan 8.310 nan 0.000 0.472 256 V N 1.653 121.530 119.914 -0.062 0.000 2.667 256 V HA -0.072 4.054 4.120 0.010 0.000 0.252 256 V C 2.492 178.589 176.094 0.004 0.000 1.065 256 V CA 1.427 63.808 62.300 0.135 0.000 1.083 256 V CB -0.999 30.775 31.823 -0.082 0.000 0.692 256 V HN 0.526 nan 8.190 nan 0.000 0.468 257 A N 0.518 123.157 122.820 -0.302 0.000 1.898 257 A HA -0.182 4.144 4.320 0.010 0.000 0.214 257 A C 2.081 179.342 177.584 -0.538 0.000 1.183 257 A CA 1.821 53.588 52.037 -0.449 0.000 0.622 257 A CB -0.637 18.027 19.000 -0.561 0.000 0.824 257 A HN 0.556 nan 8.150 nan 0.000 0.444 258 N N -1.450 116.773 118.700 -0.794 0.000 2.270 258 N HA -0.161 4.585 4.740 0.010 0.000 0.181 258 N C 1.472 176.975 175.510 -0.012 0.000 1.016 258 N CA 1.511 54.221 53.050 -0.567 0.000 0.870 258 N CB -0.491 37.775 38.487 -0.369 0.000 0.979 258 N HN 0.516 nan 8.380 nan 0.000 0.431 259 Y N -0.101 120.196 120.300 -0.004 0.000 2.114 259 Y HA -0.115 4.443 4.550 0.012 0.000 0.284 259 Y C 1.719 177.630 175.900 0.019 0.000 1.143 259 Y CA 1.674 59.730 58.100 -0.074 0.000 1.135 259 Y CB -0.643 37.874 38.460 0.095 0.000 0.980 259 Y HN -0.010 nan 8.280 nan 0.000 0.499 260 F N 0.833 120.898 119.950 0.192 0.000 2.069 260 F HA -0.222 4.311 4.527 0.010 0.000 0.298 260 F C 2.626 178.535 175.800 0.181 0.000 1.113 260 F CA 2.258 60.344 58.000 0.144 0.000 1.214 260 F CB -0.760 38.179 39.000 -0.101 0.000 0.978 260 F HN -0.023 nan 8.300 nan 0.000 0.474 261 K N 0.187 120.777 120.400 0.316 0.000 2.063 261 K HA -0.190 4.136 4.320 0.010 0.000 0.208 261 K C 2.206 178.901 176.600 0.159 0.000 1.048 261 K CA 1.283 57.752 56.287 0.303 0.000 0.928 261 K CB -0.348 32.366 32.500 0.357 0.000 0.713 261 K HN 0.217 nan 8.250 nan 0.000 0.442 262 A N 0.343 123.183 122.820 0.034 0.000 1.972 262 A HA -0.162 4.164 4.320 0.010 0.000 0.219 262 A C 1.127 178.516 177.584 -0.325 0.000 1.169 262 A CA 1.556 53.509 52.037 -0.140 0.000 0.635 262 A CB -0.654 18.188 19.000 -0.263 0.000 0.810 262 A HN 0.480 nan 8.150 nan 0.000 0.446 263 H N -1.548 117.386 119.070 -0.227 0.000 2.538 263 H HA 0.386 4.948 4.556 0.010 0.000 0.286 263 H C 1.353 176.652 175.328 -0.049 0.000 1.035 263 H CA 0.545 56.464 56.048 -0.215 0.000 1.169 263 H CB 0.093 29.623 29.762 -0.386 0.000 1.417 263 H HN 0.592 nan 8.280 nan 0.000 0.567 264 G N -0.179 108.679 108.800 0.098 0.000 2.132 264 G HA2 -0.266 3.700 3.960 0.010 0.000 0.234 264 G HA3 -0.266 3.700 3.960 0.010 0.000 0.234 264 G C 0.052 175.060 174.900 0.180 0.000 0.989 264 G CA -0.146 45.029 45.100 0.126 0.000 0.676 264 G HN 0.491 nan 8.290 nan 0.000 0.522 265 W N 1.596 122.963 121.300 0.111 0.000 2.417 265 W HA 0.383 5.050 4.660 0.012 0.000 0.332 265 W C -0.203 176.405 176.519 0.149 0.000 1.413 265 W CA 0.356 57.797 57.345 0.160 0.000 1.299 265 W CB 0.624 30.251 29.460 0.279 0.000 1.304 265 W HN 0.154 nan 8.180 nan 0.000 0.565 266 V N 8.329 127.977 119.914 -0.443 0.000 2.368 266 V HA 0.024 4.150 4.120 0.010 0.000 0.266 266 V C 0.716 176.634 176.094 -0.294 0.000 1.045 266 V CA -0.692 61.460 62.300 -0.247 0.000 0.899 266 V CB 0.736 32.456 31.823 -0.171 0.000 1.006 266 V HN 0.421 nan 8.190 nan 0.000 0.470 267 K N 3.844 124.295 120.400 0.084 0.000 2.511 267 K HA 0.181 4.506 4.320 0.010 0.000 0.280 267 K C 1.389 178.101 176.600 0.188 0.000 1.008 267 K CA 1.189 57.647 56.287 0.285 0.000 1.050 267 K CB -0.013 32.668 32.500 0.302 0.000 0.889 267 K HN 1.057 nan 8.250 nan 0.000 0.484 268 G N 2.963 111.939 108.800 0.292 0.000 2.257 268 G HA2 -0.321 3.645 3.960 0.010 0.000 0.267 268 G HA3 -0.321 3.645 3.960 0.010 0.000 0.267 268 G C 0.116 175.086 174.900 0.116 0.000 0.984 268 G CA 0.563 45.800 45.100 0.227 0.000 0.626 268 G HN 0.798 nan 8.290 nan 0.000 0.540 269 D N 1.033 121.432 120.400 -0.002 0.000 2.382 269 D HA 0.403 5.049 4.640 0.010 0.000 0.240 269 D C 1.056 177.324 176.300 -0.052 0.000 1.146 269 D CA 0.057 54.037 54.000 -0.034 0.000 0.897 269 D CB 0.323 41.053 40.800 -0.116 0.000 1.197 269 D HN 0.507 nan 8.370 nan 0.000 0.432 270 Q N 1.016 120.830 119.800 0.024 0.000 2.373 270 Q HA 0.145 4.491 4.340 0.010 0.000 0.255 270 Q C 0.977 176.884 176.000 -0.154 0.000 0.980 270 Q CA -0.623 55.186 55.803 0.009 0.000 0.882 270 Q CB 1.506 30.296 28.738 0.088 0.000 1.249 270 Q HN 0.303 nan 8.270 nan 0.000 0.438 271 V N 0.733 120.480 119.914 -0.279 0.000 2.331 271 V HA 0.105 4.231 4.120 0.010 0.000 0.242 271 V C 0.400 176.322 176.094 -0.287 0.000 1.034 271 V CA 1.557 63.562 62.300 -0.491 0.000 1.027 271 V CB -0.118 30.966 31.823 -1.231 0.000 0.667 271 V HN 0.853 nan 8.190 nan 0.000 0.457 272 A N -1.231 121.472 122.820 -0.195 0.000 2.601 272 A HA 0.721 5.047 4.320 0.010 0.000 0.291 272 A C -1.709 176.183 177.584 0.513 0.000 1.075 272 A CA -0.348 51.793 52.037 0.173 0.000 0.671 272 A CB 1.921 21.018 19.000 0.162 0.000 1.277 272 A HN 0.015 nan 8.150 nan 0.000 0.417 273 V N 1.909 122.148 119.914 0.543 0.000 2.612 273 V HA 0.423 4.549 4.120 0.010 0.000 0.301 273 V C 0.017 176.318 176.094 0.345 0.000 1.059 273 V CA -0.295 62.256 62.300 0.418 0.000 0.886 273 V CB 1.757 33.684 31.823 0.174 0.000 1.007 273 V HN 1.017 nan 8.190 nan 0.000 0.426 274 M N 3.943 123.472 119.600 -0.119 0.000 2.248 274 M HA 0.559 5.045 4.480 0.010 0.000 0.337 274 M C 0.302 176.518 176.300 -0.140 0.000 1.121 274 M CA 0.228 55.131 55.300 -0.662 0.000 1.155 274 M CB 0.875 32.786 32.600 -1.148 0.000 1.514 274 M HN 0.849 nan 8.290 nan 0.000 0.452 275 A N 4.095 126.866 122.820 -0.082 0.000 2.320 275 A HA 0.610 4.936 4.320 0.010 0.000 0.334 275 A C -0.834 176.759 177.584 0.015 0.000 1.147 275 A CA -0.924 51.187 52.037 0.123 0.000 0.820 275 A CB 0.718 19.790 19.000 0.120 0.000 1.218 275 A HN 0.857 nan 8.150 nan 0.000 0.482 276 N N 0.094 118.823 118.700 0.047 0.000 2.473 276 N HA 0.636 5.382 4.740 0.010 0.000 0.291 276 N C 0.360 175.874 175.510 0.006 0.000 1.083 276 N CA 1.166 54.224 53.050 0.013 0.000 0.951 276 N CB 1.521 40.015 38.487 0.011 0.000 1.164 276 N HN 1.443 nan 8.380 nan 0.000 0.480 277 G N 0.865 109.663 108.800 -0.003 0.000 2.655 277 G HA2 -0.114 3.852 3.960 0.010 0.000 0.680 277 G HA3 -0.114 3.852 3.960 0.010 0.000 0.680 277 G C -1.589 173.264 174.900 -0.079 0.000 1.302 277 G CA -0.779 44.297 45.100 -0.040 0.000 0.872 277 G HN 0.448 nan 8.290 nan 0.000 0.540 278 Q N -0.999 118.702 119.800 -0.164 0.000 2.413 278 Q HA 0.739 5.085 4.340 0.010 0.000 0.276 278 Q C -0.154 175.523 176.000 -0.540 0.000 1.099 278 Q CA -0.311 55.298 55.803 -0.323 0.000 0.814 278 Q CB 2.236 30.946 28.738 -0.047 0.000 1.379 278 Q HN 1.924 nan 8.270 nan 0.000 0.436 279 A N 2.209 124.436 122.820 -0.990 0.000 3.266 279 A HA 0.382 4.708 4.320 0.010 0.000 0.310 279 A C -1.934 175.397 177.584 -0.422 0.000 1.066 279 A CA -0.891 50.743 52.037 -0.672 0.000 0.839 279 A CB 0.537 19.095 19.000 -0.737 0.000 1.192 279 A HN 0.417 nan 8.150 nan 0.000 0.496 280 P HA -0.006 nan 4.420 nan 0.000 0.231 280 P C 1.404 178.669 177.300 -0.059 0.000 1.168 280 P CA 1.403 64.483 63.100 -0.033 0.000 0.779 280 P CB 0.262 31.971 31.700 0.015 0.000 0.844 281 G N 0.260 109.002 108.800 -0.096 0.000 2.464 281 G HA2 0.021 3.987 3.960 0.010 0.000 0.217 281 G HA3 0.021 3.987 3.960 0.010 0.000 0.217 281 G C 0.764 175.617 174.900 -0.078 0.000 1.138 281 G CA 0.059 45.113 45.100 -0.076 0.000 0.793 281 G HN 0.209 nan 8.290 nan 0.000 0.539 282 L N 1.399 122.540 121.223 -0.136 0.000 2.312 282 L HA 0.339 4.685 4.340 0.010 0.000 0.281 282 L C -2.115 174.734 176.870 -0.036 0.000 1.070 282 L CA -1.984 52.771 54.840 -0.143 0.000 0.805 282 L CB 1.537 43.316 42.059 -0.466 0.000 1.174 282 L HN -0.094 nan 8.230 nan 0.000 0.434 283 P HA 0.115 nan 4.420 nan 0.000 0.270 283 P C -1.413 175.968 177.300 0.134 0.000 1.223 283 P CA -0.246 62.909 63.100 0.091 0.000 0.785 283 P CB 0.501 32.259 31.700 0.097 0.000 0.923 284 N N -0.903 117.829 118.700 0.054 0.000 2.647 284 N HA 0.800 5.546 4.740 0.010 0.000 0.266 284 N C -0.802 174.700 175.510 -0.013 0.000 1.373 284 N CA -0.738 52.344 53.050 0.053 0.000 0.807 284 N CB 1.516 40.022 38.487 0.032 0.000 1.513 284 N HN 0.674 nan 8.380 nan 0.000 0.505 285 G N -1.626 107.171 108.800 -0.005 0.000 2.340 285 G HA2 0.087 4.053 3.960 0.010 0.000 0.527 285 G HA3 0.087 4.053 3.960 0.010 0.000 0.527 285 G C -0.224 174.686 174.900 0.017 0.000 1.381 285 G CA -0.442 44.643 45.100 -0.025 0.000 1.001 285 G HN 0.965 nan 8.290 nan 0.000 0.626 286 F N -0.411 119.605 119.950 0.109 0.000 2.333 286 F HA 0.195 4.729 4.527 0.011 0.000 0.300 286 F C 1.960 177.848 175.800 0.148 0.000 1.083 286 F CA 1.496 59.623 58.000 0.213 0.000 1.395 286 F CB -0.178 39.068 39.000 0.410 0.000 1.056 286 F HN 0.361 nan 8.300 nan 0.000 0.529 287 K N 0.745 120.878 120.400 -0.445 0.000 2.426 287 K HA 0.052 4.377 4.320 0.010 0.000 0.193 287 K C 0.914 177.374 176.600 -0.233 0.000 1.028 287 K CA 0.668 56.760 56.287 -0.325 0.000 1.047 287 K CB -0.226 32.015 32.500 -0.432 0.000 0.821 287 K HN 0.467 nan 8.250 nan 0.000 0.513 288 T N -0.053 114.389 114.554 -0.186 0.000 2.813 288 T HA 0.225 4.581 4.350 0.010 0.000 0.297 288 T C -0.203 174.332 174.700 -0.276 0.000 1.036 288 T CA -0.623 61.340 62.100 -0.228 0.000 1.044 288 T CB 1.233 70.059 68.868 -0.070 0.000 0.993 288 T HN -0.070 nan 8.240 nan 0.000 0.535 289 K N 1.222 121.309 120.400 -0.520 0.000 2.695 289 K HA 0.449 4.775 4.320 0.010 0.000 0.255 289 K C -2.207 174.057 176.600 -0.560 0.000 1.016 289 K CA -0.608 55.446 56.287 -0.388 0.000 0.928 289 K CB 0.818 33.156 32.500 -0.271 0.000 1.235 289 K HN 0.743 nan 8.250 nan 0.000 0.467 290 Y N 0.495 120.772 120.300 -0.040 0.000 2.570 290 Y HA 0.469 5.025 4.550 0.009 0.000 0.345 290 Y C 0.405 176.303 175.900 -0.002 0.000 1.014 290 Y CA -0.982 57.101 58.100 -0.029 0.000 1.063 290 Y CB 2.155 40.590 38.460 -0.043 0.000 1.272 290 Y HN 0.570 nan 8.280 nan 0.000 0.477 291 S N 0.956 116.757 115.700 0.168 0.000 2.652 291 S HA 0.303 4.779 4.470 0.010 0.000 0.270 291 S C 0.819 175.502 174.600 0.139 0.000 1.243 291 S CA -0.688 57.584 58.200 0.119 0.000 0.999 291 S CB 0.658 63.905 63.200 0.078 0.000 0.973 291 S HN 0.562 nan 8.310 nan 0.000 0.544 292 I N 1.565 122.218 120.570 0.138 0.000 2.361 292 I HA -0.121 4.055 4.170 0.010 0.000 0.251 292 I C 2.736 178.924 176.117 0.117 0.000 1.133 292 I CA 1.522 62.922 61.300 0.168 0.000 1.413 292 I CB -1.977 36.101 38.000 0.130 0.000 1.073 292 I HN 0.900 nan 8.210 nan 0.000 0.424 293 S N 0.445 116.192 115.700 0.078 0.000 2.368 293 S HA -0.213 4.263 4.470 0.010 0.000 0.224 293 S C 1.958 176.581 174.600 0.038 0.000 1.029 293 S CA 1.311 59.541 58.200 0.050 0.000 0.988 293 S CB -0.029 63.194 63.200 0.037 0.000 0.838 293 S HN 0.519 nan 8.310 nan 0.000 0.462 294 Q N 0.314 120.143 119.800 0.047 0.000 2.046 294 Q HA -0.004 4.342 4.340 0.010 0.000 0.200 294 Q C 2.348 178.324 176.000 -0.040 0.000 0.975 294 Q CA 1.596 57.413 55.803 0.023 0.000 0.836 294 Q CB -0.335 28.453 28.738 0.083 0.000 0.896 294 Q HN 0.518 nan 8.270 nan 0.000 0.428 295 L N 0.260 121.464 121.223 -0.032 0.000 2.046 295 L HA -0.196 4.149 4.340 0.010 0.000 0.208 295 L C 2.551 179.378 176.870 -0.072 0.000 1.077 295 L CA 1.003 55.770 54.840 -0.122 0.000 0.747 295 L CB -0.666 41.333 42.059 -0.100 0.000 0.896 295 L HN 0.225 nan 8.230 nan 0.000 0.432 296 A N 0.081 122.912 122.820 0.020 0.000 1.940 296 A HA -0.185 4.141 4.320 0.010 0.000 0.219 296 A C 2.474 180.044 177.584 -0.023 0.000 1.176 296 A CA 1.778 53.829 52.037 0.023 0.000 0.631 296 A CB -0.666 18.359 19.000 0.042 0.000 0.814 296 A HN 0.419 nan 8.150 nan 0.000 0.446 297 A N -0.660 122.139 122.820 -0.034 0.000 2.066 297 A HA 0.326 4.652 4.320 0.010 0.000 0.218 297 A C 2.159 179.697 177.584 -0.077 0.000 1.157 297 A CA 1.476 53.487 52.037 -0.044 0.000 0.670 297 A CB -0.579 18.401 19.000 -0.033 0.000 0.804 297 A HN 1.029 nan 8.150 nan 0.000 0.453 298 A N -1.712 121.036 122.820 -0.120 0.000 2.251 298 A HA 0.431 4.757 4.320 0.010 0.000 0.209 298 A C 1.572 179.054 177.584 -0.169 0.000 1.187 298 A CA 1.078 53.013 52.037 -0.170 0.000 0.823 298 A CB -0.703 18.139 19.000 -0.263 0.000 0.846 298 A HN 1.783 nan 8.150 nan 0.000 0.486 299 G N -1.226 107.500 108.800 -0.123 0.000 2.131 299 G HA2 -0.145 3.821 3.960 0.010 0.000 0.201 299 G HA3 -0.145 3.821 3.960 0.010 0.000 0.201 299 G C -0.133 174.706 174.900 -0.102 0.000 1.000 299 G CA 0.101 45.140 45.100 -0.102 0.000 0.680 299 G HN 0.383 nan 8.290 nan 0.000 0.514 300 L N 0.561 121.728 121.223 -0.093 0.000 2.334 300 L HA 0.907 5.253 4.340 0.010 0.000 0.270 300 L C 0.538 177.469 176.870 0.101 0.000 1.018 300 L CA -0.464 54.351 54.840 -0.042 0.000 0.811 300 L CB 2.188 44.152 42.059 -0.160 0.000 1.271 300 L HN 0.346 nan 8.230 nan 0.000 0.443 301 T N -1.187 113.478 114.554 0.185 0.000 2.982 301 T HA 0.429 4.785 4.350 0.010 0.000 0.321 301 T C -2.995 171.803 174.700 0.163 0.000 1.229 301 T CA -1.620 60.572 62.100 0.154 0.000 1.044 301 T CB 1.979 70.877 68.868 0.049 0.000 1.184 301 T HN 0.300 nan 8.240 nan 0.000 0.477 302 P HA 0.263 nan 4.420 nan 0.000 0.282 302 P C 0.208 177.451 177.300 -0.095 0.000 1.262 302 P CA -0.275 62.658 63.100 -0.277 0.000 0.773 302 P CB 1.168 32.533 31.700 -0.557 0.000 0.879 303 Q N 1.053 120.827 119.800 -0.044 0.000 2.437 303 Q HA -0.064 4.282 4.340 0.010 0.000 0.210 303 Q C 0.573 176.561 176.000 -0.019 0.000 0.972 303 Q CA 1.048 56.833 55.803 -0.030 0.000 0.903 303 Q CB 0.183 28.895 28.738 -0.044 0.000 0.967 303 Q HN 0.564 nan 8.270 nan 0.000 0.486 304 Q N -0.362 119.421 119.800 -0.027 0.000 2.421 304 Q HA 0.395 4.741 4.340 0.010 0.000 0.280 304 Q C -2.673 173.307 176.000 -0.032 0.000 1.085 304 Q CA -2.253 53.550 55.803 0.000 0.000 0.807 304 Q CB 1.738 30.507 28.738 0.052 0.000 1.405 304 Q HN -0.116 nan 8.270 nan 0.000 0.419 305 P HA 0.091 nan 4.420 nan 0.000 0.267 305 P C 0.179 177.475 177.300 -0.007 0.000 1.205 305 P CA 0.226 63.315 63.100 -0.019 0.000 0.765 305 P CB 0.448 32.150 31.700 0.004 0.000 0.828 306 L N 2.142 123.345 121.223 -0.033 0.000 2.612 306 L HA 0.157 4.503 4.340 0.010 0.000 0.230 306 L C 1.622 178.560 176.870 0.113 0.000 1.140 306 L CA 0.417 55.274 54.840 0.027 0.000 0.896 306 L CB -1.073 40.956 42.059 -0.050 0.000 1.065 306 L HN 0.713 nan 8.230 nan 0.000 0.447 307 G N 1.377 110.201 108.800 0.040 0.000 2.556 307 G HA2 -0.411 3.555 3.960 0.010 0.000 0.283 307 G HA3 -0.411 3.555 3.960 0.010 0.000 0.283 307 G C 0.425 175.289 174.900 -0.060 0.000 1.177 307 G CA 0.685 45.778 45.100 -0.013 0.000 0.978 307 G HN 0.473 nan 8.290 nan 0.000 0.554 308 N N 0.544 119.143 118.700 -0.169 0.000 2.280 308 N HA 0.142 4.888 4.740 0.010 0.000 0.192 308 N C 0.253 175.680 175.510 -0.139 0.000 1.109 308 N CA -0.064 52.898 53.050 -0.148 0.000 0.855 308 N CB 0.103 38.494 38.487 -0.159 0.000 0.974 308 N HN 0.518 nan 8.380 nan 0.000 0.482 309 H N 1.398 120.467 119.070 -0.003 0.000 3.070 309 H HA 0.003 4.565 4.556 0.010 0.000 0.313 309 H C 0.696 176.033 175.328 0.015 0.000 0.997 309 H CA 0.722 56.774 56.048 0.007 0.000 1.438 309 H CB 0.845 30.615 29.762 0.013 0.000 1.455 309 H HN 0.270 nan 8.280 nan 0.000 0.575 310 Q N 1.948 121.831 119.800 0.137 0.000 2.246 310 Q HA 0.057 4.403 4.340 0.010 0.000 0.222 310 Q C 0.354 176.417 176.000 0.106 0.000 0.851 310 Q CA 0.236 56.095 55.803 0.094 0.000 0.945 310 Q CB 1.086 29.856 28.738 0.054 0.000 1.122 310 Q HN 0.775 nan 8.270 nan 0.000 0.508 311 Q N -1.119 118.756 119.800 0.125 0.000 2.456 311 Q HA 0.848 5.194 4.340 0.010 0.000 0.284 311 Q C -1.437 174.627 176.000 0.107 0.000 1.061 311 Q CA -1.083 54.784 55.803 0.107 0.000 0.799 311 Q CB 2.354 31.125 28.738 0.056 0.000 1.445 311 Q HN -0.058 nan 8.270 nan 0.000 0.411 312 A N 0.728 123.616 122.820 0.113 0.000 2.601 312 A HA 0.715 5.041 4.320 0.010 0.000 0.291 312 A C -0.933 176.709 177.584 0.096 0.000 1.075 312 A CA -0.332 51.765 52.037 0.099 0.000 0.671 312 A CB 1.501 20.619 19.000 0.198 0.000 1.277 312 A HN 0.955 nan 8.150 nan 0.000 0.417 313 S N -0.293 115.447 115.700 0.066 0.000 2.652 313 S HA 0.654 5.130 4.470 0.010 0.000 0.270 313 S C -0.414 174.247 174.600 0.102 0.000 1.243 313 S CA -0.458 57.789 58.200 0.078 0.000 0.999 313 S CB 1.176 64.412 63.200 0.060 0.000 0.973 313 S HN 1.625 nan 8.310 nan 0.000 0.544 314 L N 2.225 123.549 121.223 0.168 0.000 2.264 314 L HA 0.510 4.856 4.340 0.010 0.000 0.287 314 L C -1.065 175.842 176.870 0.062 0.000 1.039 314 L CA -0.516 54.377 54.840 0.089 0.000 0.829 314 L CB -0.053 42.043 42.059 0.063 0.000 1.211 314 L HN 0.708 nan 8.230 nan 0.000 0.427 315 L N 5.092 126.325 121.223 0.018 0.000 2.325 315 L HA 0.606 4.952 4.340 0.010 0.000 0.279 315 L C 0.133 176.987 176.870 -0.026 0.000 1.054 315 L CA -0.600 54.212 54.840 -0.047 0.000 0.804 315 L CB 1.305 43.233 42.059 -0.218 0.000 1.200 315 L HN 0.574 nan 8.230 nan 0.000 0.436 316 R N 3.565 123.987 120.500 -0.131 0.000 2.483 316 R HA 0.546 4.892 4.340 0.010 0.000 0.303 316 R C -1.674 174.545 176.300 -0.135 0.000 0.987 316 R CA -0.569 55.354 56.100 -0.294 0.000 0.881 316 R CB 1.259 31.265 30.300 -0.490 0.000 1.177 316 R HN 0.613 nan 8.270 nan 0.000 0.451 317 L N 3.334 124.533 121.223 -0.039 0.000 2.282 317 L HA 0.280 4.626 4.340 0.010 0.000 0.288 317 L C -0.075 176.955 176.870 0.267 0.000 1.033 317 L CA -0.813 54.065 54.840 0.062 0.000 0.807 317 L CB 1.621 43.567 42.059 -0.188 0.000 1.209 317 L HN 0.517 nan 8.230 nan 0.000 0.423 318 D N 3.230 123.864 120.400 0.390 0.000 2.383 318 D HA 0.074 4.719 4.640 0.010 0.000 0.245 318 D C 0.619 177.077 176.300 0.263 0.000 1.263 318 D CA -0.207 53.980 54.000 0.312 0.000 0.936 318 D CB 1.183 42.185 40.800 0.336 0.000 1.053 318 D HN 0.307 nan 8.370 nan 0.000 0.507 319 V N 2.164 122.180 119.914 0.169 0.000 3.337 319 V HA 0.442 4.568 4.120 0.010 0.000 0.343 319 V C 1.521 177.650 176.094 0.058 0.000 1.302 319 V CA 0.240 62.647 62.300 0.178 0.000 1.268 319 V CB -0.296 31.651 31.823 0.206 0.000 1.185 319 V HN 0.627 nan 8.190 nan 0.000 0.447 320 G N 2.045 110.847 108.800 0.002 0.000 5.266 320 G HA2 -0.476 3.490 3.960 0.010 0.000 0.262 320 G HA3 -0.476 3.490 3.960 0.010 0.000 0.262 320 G C 1.322 176.182 174.900 -0.067 0.000 1.359 320 G CA 1.514 46.597 45.100 -0.028 0.000 0.955 320 G HN 1.188 nan 8.290 nan 0.000 0.754 321 T N -0.660 113.870 114.554 -0.040 0.000 2.915 321 T HA 0.451 4.807 4.350 0.010 0.000 0.269 321 T C 1.515 176.169 174.700 -0.076 0.000 1.071 321 T CA 1.949 64.025 62.100 -0.040 0.000 1.132 321 T CB 0.092 68.955 68.868 -0.009 0.000 0.878 321 T HN 2.185 nan 8.240 nan 0.000 0.479 322 G N -0.840 107.892 108.800 -0.113 0.000 2.570 322 G HA2 0.520 4.486 3.960 0.010 0.000 0.310 322 G HA3 0.520 4.486 3.960 0.010 0.000 0.310 322 G C -2.085 172.660 174.900 -0.258 0.000 1.266 322 G CA -1.112 43.888 45.100 -0.168 0.000 0.825 322 G HN 0.139 nan 8.290 nan 0.000 0.483 323 Y N 0.361 120.683 120.300 0.037 0.000 2.409 323 Y HA 0.667 5.223 4.550 0.010 0.000 0.339 323 Y C 0.389 176.239 175.900 -0.083 0.000 1.033 323 Y CA -0.611 57.451 58.100 -0.064 0.000 1.094 323 Y CB 2.288 40.652 38.460 -0.161 0.000 1.210 323 Y HN 0.440 nan 8.280 nan 0.000 0.456 324 Q N 2.911 122.738 119.800 0.045 0.000 2.333 324 Q HA 0.386 4.732 4.340 0.010 0.000 0.265 324 Q C -1.834 174.121 176.000 -0.075 0.000 0.989 324 Q CA -0.700 55.124 55.803 0.035 0.000 0.842 324 Q CB 0.906 29.729 28.738 0.140 0.000 1.262 324 Q HN 0.715 nan 8.270 nan 0.000 0.451 325 Y N 2.279 122.585 120.300 0.009 0.000 2.334 325 Y HA 0.420 4.977 4.550 0.011 0.000 0.328 325 Y C -0.735 175.113 175.900 -0.087 0.000 1.130 325 Y CA -0.177 57.921 58.100 -0.004 0.000 1.163 325 Y CB 0.997 39.403 38.460 -0.091 0.000 1.207 325 Y HN 0.554 nan 8.280 nan 0.000 0.471 326 W N 1.409 122.715 121.300 0.010 0.000 2.936 326 W HA 0.458 5.124 4.660 0.010 0.000 0.338 326 W C -1.595 174.878 176.519 -0.077 0.000 1.121 326 W CA -1.164 56.181 57.345 -0.000 0.000 1.209 326 W CB 0.849 30.266 29.460 -0.071 0.000 1.420 326 W HN 0.319 nan 8.180 nan 0.000 0.516 327 Y N 1.835 122.267 120.300 0.220 0.000 2.556 327 Y HA 0.430 4.986 4.550 0.009 0.000 0.352 327 Y C 1.076 177.008 175.900 0.052 0.000 1.006 327 Y CA -0.446 57.717 58.100 0.106 0.000 1.277 327 Y CB 0.444 38.948 38.460 0.074 0.000 1.136 327 Y HN 0.477 nan 8.280 nan 0.000 0.523 328 G N 5.551 114.388 108.800 0.062 0.000 2.360 328 G HA2 0.417 4.383 3.960 0.010 0.000 0.279 328 G HA3 0.417 4.383 3.960 0.010 0.000 0.279 328 G C -0.307 174.596 174.900 0.004 0.000 1.189 328 G CA -0.462 44.590 45.100 -0.080 0.000 0.941 328 G HN 0.557 nan 8.290 nan 0.000 0.445 329 L N 3.514 124.724 121.223 -0.022 0.000 2.400 329 L HA 0.301 4.647 4.340 0.010 0.000 0.264 329 L C -1.208 175.639 176.870 -0.040 0.000 1.061 329 L CA -2.168 52.583 54.840 -0.147 0.000 0.799 329 L CB 1.924 43.785 42.059 -0.330 0.000 1.240 329 L HN 0.276 nan 8.230 nan 0.000 0.461 330 P HA -0.163 nan 4.420 nan 0.000 0.217 330 P C 0.839 178.161 177.300 0.036 0.000 1.151 330 P CA 1.257 64.372 63.100 0.025 0.000 0.849 330 P CB 0.138 31.851 31.700 0.021 0.000 0.787 331 N N -1.888 116.735 118.700 -0.127 0.000 2.309 331 N HA -0.123 4.623 4.740 0.010 0.000 0.182 331 N C 1.376 176.889 175.510 0.004 0.000 1.018 331 N CA 0.702 53.591 53.050 -0.267 0.000 0.876 331 N CB -0.871 37.142 38.487 -0.790 0.000 0.972 331 N HN 0.157 nan 8.380 nan 0.000 0.434 332 F N 0.216 120.113 119.950 -0.088 0.000 2.146 332 F HA -0.165 4.368 4.527 0.010 0.000 0.298 332 F C 2.266 178.096 175.800 0.049 0.000 1.096 332 F CA 1.000 58.974 58.000 -0.044 0.000 1.275 332 F CB -0.459 38.505 39.000 -0.060 0.000 1.008 332 F HN -0.009 nan 8.300 nan 0.000 0.480 333 Y N 1.196 121.557 120.300 0.101 0.000 2.181 333 Y HA -0.216 4.340 4.550 0.011 0.000 0.288 333 Y C 2.519 178.371 175.900 -0.080 0.000 1.146 333 Y CA 2.209 60.340 58.100 0.051 0.000 1.164 333 Y CB -1.058 37.481 38.460 0.132 0.000 0.982 333 Y HN 0.039 nan 8.280 nan 0.000 0.515 334 T N 1.078 115.603 114.554 -0.048 0.000 2.759 334 T HA -0.220 4.136 4.350 0.010 0.000 0.269 334 T C 2.033 176.485 174.700 -0.412 0.000 1.042 334 T CA 1.977 63.979 62.100 -0.163 0.000 1.140 334 T CB -0.461 68.469 68.868 0.103 0.000 0.864 334 T HN 0.363 nan 8.240 nan 0.000 0.455 335 I N 1.758 122.160 120.570 -0.280 0.000 2.226 335 I HA -0.166 4.010 4.170 0.010 0.000 0.245 335 I C 2.843 178.734 176.117 -0.376 0.000 1.100 335 I CA 1.558 62.683 61.300 -0.291 0.000 1.374 335 I CB -0.767 37.104 38.000 -0.215 0.000 1.057 335 I HN 0.390 nan 8.210 nan 0.000 0.413 336 T N -1.645 112.588 114.554 -0.534 0.000 3.113 336 T HA -0.041 4.315 4.350 0.010 0.000 0.263 336 T C 1.827 176.198 174.700 -0.549 0.000 1.143 336 T CA 0.398 62.126 62.100 -0.620 0.000 1.090 336 T CB -0.178 68.114 68.868 -0.960 0.000 0.922 336 T HN 0.139 nan 8.240 nan 0.000 0.521 337 R N -0.357 119.824 120.500 -0.532 0.000 2.236 337 R HA 0.162 4.508 4.340 0.010 0.000 0.208 337 R C 1.542 177.566 176.300 -0.461 0.000 1.036 337 R CA 0.514 56.338 56.100 -0.461 0.000 1.001 337 R CB -0.880 29.078 30.300 -0.570 0.000 0.896 337 R HN 0.585 nan 8.270 nan 0.000 0.464 338 Y N 0.228 120.167 120.300 -0.602 0.000 2.397 338 Y HA 0.135 4.690 4.550 0.009 0.000 0.292 338 Y C 0.321 175.752 175.900 -0.781 0.000 1.115 338 Y CA 0.647 58.357 58.100 -0.649 0.000 1.208 338 Y CB 0.615 38.756 38.460 -0.532 0.000 1.046 338 Y HN -0.095 nan 8.280 nan 0.000 0.552 339 N N -0.034 118.212 118.700 -0.756 0.000 2.655 339 N HA -0.006 4.740 4.740 0.010 0.000 0.277 339 N C -1.984 173.027 175.510 -0.831 0.000 1.177 339 N CA -0.363 52.070 53.050 -1.028 0.000 0.882 339 N CB 0.389 37.777 38.487 -1.831 0.000 1.481 339 N HN 0.170 nan 8.380 nan 0.000 0.547 340 H N 1.654 120.487 119.070 -0.396 0.000 3.513 340 H HA 0.170 4.733 4.556 0.011 0.000 0.253 340 H C -0.104 175.058 175.328 -0.276 0.000 1.514 340 H CA 0.325 56.170 56.048 -0.339 0.000 1.565 340 H CB -0.375 29.356 29.762 -0.052 0.000 1.776 340 H HN 0.377 nan 8.280 nan 0.000 0.562 341 S N 1.587 117.011 115.700 -0.460 0.000 2.570 341 S HA 0.129 4.605 4.470 0.010 0.000 0.286 341 S C 0.965 175.439 174.600 -0.209 0.000 1.143 341 S CA -0.603 57.503 58.200 -0.157 0.000 0.921 341 S CB 1.227 64.426 63.200 -0.002 0.000 1.108 341 S HN 0.423 nan 8.310 nan 0.000 0.456 342 T N 3.311 117.901 114.554 0.060 0.000 2.777 342 T HA -0.045 4.311 4.350 0.010 0.000 0.266 342 T C 1.348 176.139 174.700 0.151 0.000 1.040 342 T CA 1.772 64.002 62.100 0.218 0.000 1.141 342 T CB -0.560 68.454 68.868 0.243 0.000 0.868 342 T HN 0.783 nan 8.240 nan 0.000 0.444 343 H N -1.072 117.965 119.070 -0.055 0.000 2.353 343 H HA -0.086 4.476 4.556 0.011 0.000 0.300 343 H C 2.178 177.460 175.328 -0.078 0.000 1.090 343 H CA 1.454 57.382 56.048 -0.200 0.000 1.327 343 H CB -0.088 29.267 29.762 -0.677 0.000 1.383 343 H HN 0.373 nan 8.280 nan 0.000 0.508 344 Y N 1.196 121.468 120.300 -0.047 0.000 2.070 344 Y HA -0.301 4.254 4.550 0.009 0.000 0.280 344 Y C 2.627 178.488 175.900 -0.064 0.000 1.148 344 Y CA 1.494 59.602 58.100 0.014 0.000 1.125 344 Y CB -0.554 37.858 38.460 -0.080 0.000 0.975 344 Y HN 0.158 nan 8.280 nan 0.000 0.492 345 A N 0.014 122.790 122.820 -0.074 0.000 1.940 345 A HA -0.266 4.060 4.320 0.010 0.000 0.219 345 A C 2.247 179.742 177.584 -0.148 0.000 1.176 345 A CA 2.220 54.053 52.037 -0.340 0.000 0.631 345 A CB -0.887 17.555 19.000 -0.930 0.000 0.814 345 A HN 0.636 nan 8.150 nan 0.000 0.446 346 M N -0.317 119.336 119.600 0.088 0.000 2.254 346 M HA 0.115 4.601 4.480 0.010 0.000 0.265 346 M C 2.105 178.576 176.300 0.284 0.000 1.066 346 M CA 1.392 56.806 55.300 0.189 0.000 1.123 346 M CB -0.488 31.974 32.600 -0.231 0.000 1.388 346 M HN 0.373 nan 8.290 nan 0.000 0.425 347 A N -1.219 121.791 122.820 0.317 0.000 1.930 347 A HA -0.051 4.275 4.320 0.010 0.000 0.217 347 A C 2.159 179.698 177.584 -0.075 0.000 1.175 347 A CA 1.656 53.839 52.037 0.245 0.000 0.627 347 A CB -1.033 18.087 19.000 0.200 0.000 0.815 347 A HN 0.323 nan 8.150 nan 0.000 0.443 348 V N -1.858 117.900 119.914 -0.260 0.000 2.307 348 V HA -0.222 3.904 4.120 0.010 0.000 0.245 348 V C 2.201 178.275 176.094 -0.032 0.000 1.045 348 V CA 1.915 64.022 62.300 -0.321 0.000 1.024 348 V CB -0.761 30.749 31.823 -0.521 0.000 0.651 348 V HN 0.870 nan 8.190 nan 0.000 0.449 349 W N 0.999 122.222 121.300 -0.129 0.000 2.353 349 W HA -0.176 4.489 4.660 0.009 0.000 0.319 349 W C 2.556 179.100 176.519 0.041 0.000 1.207 349 W CA 1.782 59.113 57.345 -0.024 0.000 1.291 349 W CB -0.798 28.687 29.460 0.042 0.000 1.159 349 W HN 0.270 nan 8.180 nan 0.000 0.478 350 Q N -0.308 119.495 119.800 0.004 0.000 2.170 350 Q HA -0.216 4.130 4.340 0.010 0.000 0.203 350 Q C 2.119 178.119 176.000 -0.001 0.000 0.976 350 Q CA 1.605 57.347 55.803 -0.102 0.000 0.858 350 Q CB -0.703 28.071 28.738 0.060 0.000 0.907 350 Q HN 0.294 nan 8.270 nan 0.000 0.433 351 L N 0.324 121.576 121.223 0.048 0.000 2.093 351 L HA -0.015 4.331 4.340 0.010 0.000 0.208 351 L C 2.077 179.023 176.870 0.128 0.000 1.085 351 L CA 2.077 56.968 54.840 0.085 0.000 0.755 351 L CB -0.874 41.217 42.059 0.053 0.000 0.904 351 L HN 0.130 nan 8.230 nan 0.000 0.435 352 G N -1.503 107.363 108.800 0.109 0.000 2.408 352 G HA2 -0.236 3.730 3.960 0.010 0.000 0.217 352 G HA3 -0.236 3.730 3.960 0.010 0.000 0.217 352 G C 1.443 176.458 174.900 0.191 0.000 1.150 352 G CA 0.629 45.829 45.100 0.166 0.000 0.776 352 G HN 0.521 nan 8.290 nan 0.000 0.542 353 Q N 0.165 120.011 119.800 0.078 0.000 2.079 353 Q HA -0.000 4.346 4.340 0.010 0.000 0.200 353 Q C 3.039 179.069 176.000 0.050 0.000 0.974 353 Q CA 1.167 56.990 55.803 0.034 0.000 0.840 353 Q CB -0.258 28.391 28.738 -0.148 0.000 0.898 353 Q HN 0.471 nan 8.270 nan 0.000 0.430 354 A N 0.441 123.290 122.820 0.047 0.000 1.902 354 A HA -0.145 4.181 4.320 0.010 0.000 0.217 354 A C 2.306 179.922 177.584 0.053 0.000 1.181 354 A CA 1.431 53.496 52.037 0.046 0.000 0.623 354 A CB -0.660 18.374 19.000 0.056 0.000 0.818 354 A HN 0.219 nan 8.150 nan 0.000 0.443 355 V N -0.282 119.699 119.914 0.111 0.000 2.515 355 V HA -0.176 3.950 4.120 0.010 0.000 0.250 355 V C 2.975 179.061 176.094 -0.013 0.000 1.058 355 V CA 1.616 63.976 62.300 0.100 0.000 1.064 355 V CB -1.098 30.879 31.823 0.257 0.000 0.675 355 V HN 0.612 nan 8.190 nan 0.000 0.461 356 A N -0.128 122.732 122.820 0.066 0.000 1.933 356 A HA -0.125 4.201 4.320 0.010 0.000 0.218 356 A C 2.198 179.697 177.584 -0.142 0.000 1.175 356 A CA 1.626 53.608 52.037 -0.092 0.000 0.628 356 A CB -0.418 18.672 19.000 0.149 0.000 0.814 356 A HN 0.506 nan 8.150 nan 0.000 0.444 357 L N -1.086 120.103 121.223 -0.057 0.000 2.131 357 L HA -0.079 4.267 4.340 0.010 0.000 0.206 357 L C 2.955 179.777 176.870 -0.080 0.000 1.087 357 L CA 0.829 55.637 54.840 -0.053 0.000 0.767 357 L CB -0.429 41.620 42.059 -0.017 0.000 0.917 357 L HN 0.411 nan 8.230 nan 0.000 0.441 358 A N -0.006 122.763 122.820 -0.086 0.000 2.121 358 A HA -0.140 4.186 4.320 0.010 0.000 0.218 358 A C 2.331 179.830 177.584 -0.141 0.000 1.154 358 A CA 1.103 53.084 52.037 -0.092 0.000 0.679 358 A CB -0.348 18.608 19.000 -0.072 0.000 0.795 358 A HN 0.339 nan 8.150 nan 0.000 0.458 359 R N -1.081 119.286 120.500 -0.222 0.000 2.100 359 R HA 0.035 4.381 4.340 0.010 0.000 0.220 359 R C 1.969 178.146 176.300 -0.204 0.000 1.091 359 R CA 1.021 56.949 56.100 -0.286 0.000 0.986 359 R CB -0.399 29.579 30.300 -0.536 0.000 0.888 359 R HN 0.346 nan 8.270 nan 0.000 0.444 360 V N 1.768 121.581 119.914 -0.169 0.000 2.252 360 V HA -0.251 3.874 4.120 0.010 0.000 0.249 360 V C 1.264 177.311 176.094 -0.078 0.000 1.056 360 V CA 1.587 63.824 62.300 -0.104 0.000 1.022 360 V CB -0.439 31.344 31.823 -0.068 0.000 0.641 360 V HN 0.323 nan 8.190 nan 0.000 0.445 361 Q N 0.000 119.756 119.800 -0.073 0.000 2.315 361 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 361 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 361 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481