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 1qdt_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 0.000 176.295 176.300 -0.008 0.000 1.140 40 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 40 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 41 V N 3.468 123.377 119.914 -0.008 0.000 2.508 41 V HA 0.529 4.658 4.120 0.014 0.000 0.281 41 V C -0.731 175.350 176.094 -0.022 0.000 1.041 41 V CA -0.029 62.262 62.300 -0.015 0.000 1.016 41 V CB 0.947 32.764 31.823 -0.010 0.000 0.984 41 V HN 0.658 nan 8.190 nan 0.000 0.478 42 E N 7.921 128.100 120.200 -0.036 0.000 2.183 42 E HA 0.318 4.677 4.350 0.014 0.000 0.250 42 E C -1.930 174.611 176.600 -0.098 0.000 0.901 42 E CA -1.580 54.790 56.400 -0.050 0.000 0.741 42 E CB 1.492 31.170 29.700 -0.037 0.000 1.182 42 E HN 0.623 nan 8.360 nan 0.000 0.425 43 P HA -0.101 nan 4.420 nan 0.000 0.219 43 P C -0.170 176.881 177.300 -0.415 0.000 1.150 43 P CA 0.478 63.357 63.100 -0.369 0.000 0.814 43 P CB 0.398 31.761 31.700 -0.562 0.000 0.787 44 Q N -1.748 117.903 119.800 -0.248 0.000 2.434 44 Q HA -0.267 4.081 4.340 0.014 0.000 0.299 44 Q C 0.641 176.574 176.000 -0.111 0.000 1.286 44 Q CA 0.162 55.887 55.803 -0.130 0.000 0.872 44 Q CB -1.808 26.884 28.738 -0.076 0.000 1.193 44 Q HN 0.570 nan 8.270 nan 0.000 0.466 45 H N 0.514 119.591 119.070 0.012 0.000 2.422 45 H HA -0.111 4.453 4.556 0.014 0.000 0.298 45 H C 1.917 177.252 175.328 0.012 0.000 1.098 45 H CA 1.742 57.797 56.048 0.012 0.000 1.315 45 H CB 0.049 29.816 29.762 0.009 0.000 1.382 45 H HN 0.650 nan 8.280 nan 0.000 0.523 46 N N 0.985 119.754 118.700 0.115 0.000 2.461 46 N HA -0.055 4.693 4.740 0.014 0.000 0.188 46 N C 0.336 175.872 175.510 0.042 0.000 1.134 46 N CA 0.134 53.226 53.050 0.069 0.000 0.878 46 N CB -0.260 38.260 38.487 0.055 0.000 0.972 46 N HN -0.015 nan 8.380 nan 0.000 0.456 47 V N 2.028 121.962 119.914 0.033 0.000 2.174 47 V HA 0.219 4.348 4.120 0.014 0.000 0.259 47 V C 0.966 177.078 176.094 0.029 0.000 1.261 47 V CA -0.102 62.212 62.300 0.023 0.000 1.137 47 V CB 0.298 32.128 31.823 0.011 0.000 1.290 47 V HN 0.219 nan 8.190 nan 0.000 0.486 48 M N 1.278 120.897 119.600 0.032 0.000 2.428 48 M HA 0.271 4.759 4.480 0.014 0.000 0.239 48 M C 0.468 176.783 176.300 0.026 0.000 1.121 48 M CA 0.367 55.687 55.300 0.032 0.000 1.019 48 M CB 0.297 32.917 32.600 0.032 0.000 1.485 48 M HN 0.512 nan 8.290 nan 0.000 0.484 49 Q N 1.731 121.545 119.800 0.023 0.000 2.310 49 Q HA 0.492 4.840 4.340 0.014 0.000 0.270 49 Q C -0.660 175.355 176.000 0.024 0.000 1.025 49 Q CA -0.095 55.720 55.803 0.021 0.000 0.772 49 Q CB 1.668 30.416 28.738 0.016 0.000 1.253 49 Q HN 0.379 nan 8.270 nan 0.000 0.450 50 M N 0.767 120.384 119.600 0.029 0.000 2.359 50 M HA 0.850 5.338 4.480 0.014 0.000 0.322 50 M C 0.322 176.643 176.300 0.035 0.000 1.166 50 M CA -0.537 54.786 55.300 0.038 0.000 1.067 50 M CB 1.060 33.692 32.600 0.053 0.000 1.523 50 M HN 0.498 nan 8.290 nan 0.000 0.467 51 G N -0.409 108.413 108.800 0.037 0.000 2.642 51 G HA2 0.761 4.729 3.960 0.014 0.000 0.291 51 G HA3 0.761 4.729 3.960 0.014 0.000 0.291 51 G C -0.145 174.776 174.900 0.035 0.000 1.345 51 G CA -0.548 44.568 45.100 0.027 0.000 1.043 51 G HN 1.384 nan 8.290 nan 0.000 0.528 52 G N -0.945 107.860 108.800 0.009 0.000 2.660 52 G HA2 -0.140 3.828 3.960 0.014 0.000 0.247 52 G HA3 -0.140 3.828 3.960 0.014 0.000 0.247 52 G C 0.301 175.157 174.900 -0.074 0.000 1.328 52 G CA 0.405 45.500 45.100 -0.008 0.000 0.884 52 G HN 0.545 nan 8.290 nan 0.000 0.531 53 D N -0.443 119.849 120.400 -0.181 0.000 2.221 53 D HA 0.006 4.654 4.640 0.014 0.000 0.204 53 D C 1.770 177.733 176.300 -0.561 0.000 0.982 53 D CA 1.536 55.280 54.000 -0.427 0.000 0.857 53 D CB -0.144 40.264 40.800 -0.653 0.000 0.934 53 D HN 0.292 nan 8.370 nan 0.000 0.475 54 F N -0.195 119.768 119.950 0.021 0.000 2.684 54 F HA 0.432 4.966 4.527 0.013 0.000 0.298 54 F C 1.856 177.634 175.800 -0.038 0.000 1.120 54 F CA -0.578 57.423 58.000 0.002 0.000 1.332 54 F CB -0.252 38.764 39.000 0.026 0.000 0.986 54 F HN -0.157 nan 8.300 nan 0.000 0.524 55 A N 0.532 123.390 122.820 0.064 0.000 1.917 55 A HA -0.195 4.134 4.320 0.014 0.000 0.219 55 A C 1.668 179.267 177.584 0.024 0.000 1.182 55 A CA 1.770 53.830 52.037 0.038 0.000 0.633 55 A CB -0.378 18.628 19.000 0.011 0.000 0.819 55 A HN 0.359 nan 8.150 nan 0.000 0.448 56 N N 0.138 118.850 118.700 0.019 0.000 2.467 56 N HA 0.055 4.803 4.740 0.014 0.000 0.278 56 N C -0.861 174.660 175.510 0.019 0.000 1.306 56 N CA -0.121 52.936 53.050 0.012 0.000 0.905 56 N CB 0.172 38.663 38.487 0.006 0.000 1.236 56 N HN 0.373 nan 8.380 nan 0.000 0.509 57 N N 1.735 120.450 118.700 0.024 0.000 2.457 57 N HA 0.228 4.976 4.740 0.014 0.000 0.250 57 N C -1.878 173.606 175.510 -0.044 0.000 0.982 57 N CA -1.592 51.473 53.050 0.024 0.000 0.941 57 N CB 2.123 40.672 38.487 0.103 0.000 1.120 57 N HN -0.085 nan 8.380 nan 0.000 0.505 58 P HA -0.073 nan 4.420 nan 0.000 0.216 58 P C 0.855 178.132 177.300 -0.040 0.000 1.150 58 P CA 1.031 64.120 63.100 -0.018 0.000 0.837 58 P CB 0.459 32.165 31.700 0.010 0.000 0.786 59 N N -0.464 118.215 118.700 -0.036 0.000 2.142 59 N HA -0.111 4.637 4.740 0.014 0.000 0.186 59 N C 1.733 177.079 175.510 -0.273 0.000 1.023 59 N CA 1.559 54.602 53.050 -0.011 0.000 0.852 59 N CB -0.903 37.677 38.487 0.156 0.000 0.998 59 N HN 0.070 nan 8.380 nan 0.000 0.424 60 A N 1.514 123.882 122.820 -0.753 0.000 1.902 60 A HA -0.151 4.177 4.320 0.014 0.000 0.217 60 A C 2.187 179.551 177.584 -0.367 0.000 1.181 60 A CA 1.152 52.460 52.037 -1.215 0.000 0.623 60 A CB -0.354 18.035 19.000 -1.019 0.000 0.818 60 A HN 0.153 nan 8.150 nan 0.000 0.443 61 Q N -0.204 119.479 119.800 -0.195 0.000 2.084 61 Q HA -0.212 4.136 4.340 0.014 0.000 0.202 61 Q C 2.154 178.139 176.000 -0.025 0.000 0.978 61 Q CA 1.943 57.703 55.803 -0.071 0.000 0.844 61 Q CB -0.496 28.216 28.738 -0.044 0.000 0.898 61 Q HN 0.846 nan 8.270 nan 0.000 0.426 62 Q N -0.750 119.046 119.800 -0.006 0.000 2.119 62 Q HA -0.100 4.248 4.340 0.014 0.000 0.201 62 Q C 1.829 177.860 176.000 0.053 0.000 0.972 62 Q CA 0.917 56.736 55.803 0.027 0.000 0.847 62 Q CB -0.189 28.580 28.738 0.052 0.000 0.903 62 Q HN 0.273 nan 8.270 nan 0.000 0.433 63 F N 1.137 121.071 119.950 -0.026 0.000 2.134 63 F HA -0.170 4.366 4.527 0.014 0.000 0.299 63 F C 1.790 177.587 175.800 -0.006 0.000 1.097 63 F CA 1.172 59.195 58.000 0.038 0.000 1.264 63 F CB -0.024 39.090 39.000 0.190 0.000 1.001 63 F HN -0.047 nan 8.300 nan 0.000 0.479 64 I N 0.173 120.756 120.570 0.022 0.000 2.226 64 I HA -0.305 3.873 4.170 0.014 0.000 0.245 64 I C 1.989 178.038 176.117 -0.114 0.000 1.100 64 I CA 1.511 62.782 61.300 -0.050 0.000 1.374 64 I CB -0.631 37.388 38.000 0.032 0.000 1.057 64 I HN 0.077 nan 8.210 nan 0.000 0.413 65 D N 0.880 121.234 120.400 -0.076 0.000 2.123 65 D HA -0.219 4.429 4.640 0.014 0.000 0.196 65 D C 2.070 178.303 176.300 -0.111 0.000 0.992 65 D CA 1.213 55.173 54.000 -0.066 0.000 0.833 65 D CB -0.206 40.571 40.800 -0.038 0.000 0.954 65 D HN 0.296 nan 8.370 nan 0.000 0.455 66 K N -0.060 120.235 120.400 -0.176 0.000 2.026 66 K HA -0.118 4.211 4.320 0.014 0.000 0.208 66 K C 1.955 178.401 176.600 -0.257 0.000 1.048 66 K CA 0.955 57.114 56.287 -0.213 0.000 0.929 66 K CB 0.050 32.406 32.500 -0.239 0.000 0.713 66 K HN -0.060 nan 8.250 nan 0.000 0.439 67 M N 0.665 120.034 119.600 -0.385 0.000 2.159 67 M HA -0.118 4.370 4.480 0.014 0.000 0.263 67 M C 2.236 178.517 176.300 -0.032 0.000 1.063 67 M CA 1.088 56.191 55.300 -0.328 0.000 1.110 67 M CB -0.703 31.479 32.600 -0.697 0.000 1.374 67 M HN 0.030 nan 8.290 nan 0.000 0.411 68 V N 0.757 120.660 119.914 -0.018 0.000 2.283 68 V HA -0.233 3.896 4.120 0.014 0.000 0.243 68 V C 2.343 178.453 176.094 0.027 0.000 1.039 68 V CA 1.840 64.183 62.300 0.071 0.000 1.016 68 V CB -0.847 31.003 31.823 0.046 0.000 0.650 68 V HN 0.553 nan 8.190 nan 0.000 0.449 69 N N 0.229 118.908 118.700 -0.035 0.000 2.058 69 N HA -0.231 4.518 4.740 0.014 0.000 0.191 69 N C 2.031 177.480 175.510 -0.101 0.000 1.037 69 N CA 1.821 54.837 53.050 -0.056 0.000 0.848 69 N CB -0.000 38.446 38.487 -0.067 0.000 1.021 69 N HN 0.448 nan 8.380 nan 0.000 0.422 70 K N -0.756 119.526 120.400 -0.196 0.000 2.137 70 K HA -0.055 4.274 4.320 0.014 0.000 0.202 70 K C 0.859 177.167 176.600 -0.486 0.000 1.052 70 K CA 0.915 56.965 56.287 -0.395 0.000 0.961 70 K CB 0.109 32.266 32.500 -0.573 0.000 0.741 70 K HN 0.347 nan 8.250 nan 0.000 0.452 71 H N -1.697 117.415 119.070 0.069 0.000 2.784 71 H HA 0.209 4.774 4.556 0.014 0.000 0.273 71 H C 0.682 176.130 175.328 0.201 0.000 1.112 71 H CA 0.591 56.739 56.048 0.167 0.000 1.162 71 H CB 1.434 31.356 29.762 0.268 0.000 1.586 71 H HN 0.473 nan 8.280 nan 0.000 0.548 72 G N 1.314 110.242 108.800 0.212 0.000 2.143 72 G HA2 -0.292 3.676 3.960 0.014 0.000 0.248 72 G HA3 -0.292 3.676 3.960 0.014 0.000 0.248 72 G C -0.076 174.904 174.900 0.133 0.000 0.991 72 G CA -0.136 45.042 45.100 0.130 0.000 0.689 72 G HN 0.175 nan 8.290 nan 0.000 0.522 73 F N 1.026 120.999 119.950 0.037 0.000 2.496 73 F HA 0.380 4.915 4.527 0.013 0.000 0.344 73 F C 1.010 176.821 175.800 0.019 0.000 1.155 73 F CA -0.315 57.702 58.000 0.028 0.000 1.302 73 F CB 0.635 39.652 39.000 0.027 0.000 1.159 73 F HN 0.083 nan 8.300 nan 0.000 0.595 74 D N 2.472 122.960 120.400 0.146 0.000 2.280 74 D HA 0.099 4.747 4.640 0.014 0.000 0.243 74 D C 1.230 177.608 176.300 0.129 0.000 1.129 74 D CA -0.271 53.785 54.000 0.094 0.000 0.848 74 D CB 0.788 41.607 40.800 0.032 0.000 1.107 74 D HN 0.629 nan 8.370 nan 0.000 0.471 75 R N 3.196 123.758 120.500 0.103 0.000 2.096 75 R HA -0.261 4.088 4.340 0.014 0.000 0.240 75 R C 1.373 177.721 176.300 0.080 0.000 1.139 75 R CA 1.835 57.989 56.100 0.090 0.000 0.952 75 R CB 0.129 30.470 30.300 0.069 0.000 0.854 75 R HN 0.384 nan 8.270 nan 0.000 0.436 76 Q N 0.381 120.213 119.800 0.054 0.000 2.084 76 Q HA -0.145 4.203 4.340 0.014 0.000 0.202 76 Q C 2.148 178.180 176.000 0.053 0.000 0.978 76 Q CA 1.920 57.746 55.803 0.038 0.000 0.844 76 Q CB -0.077 28.660 28.738 -0.002 0.000 0.898 76 Q HN 0.507 nan 8.270 nan 0.000 0.426 77 Q N -0.592 119.245 119.800 0.063 0.000 2.084 77 Q HA -0.146 4.202 4.340 0.014 0.000 0.202 77 Q C 1.850 177.924 176.000 0.123 0.000 0.978 77 Q CA 1.027 56.876 55.803 0.076 0.000 0.844 77 Q CB -0.179 28.596 28.738 0.061 0.000 0.898 77 Q HN 0.253 nan 8.270 nan 0.000 0.426 78 L N 0.949 122.274 121.223 0.170 0.000 2.093 78 L HA -0.187 4.161 4.340 0.014 0.000 0.208 78 L C 1.998 178.957 176.870 0.149 0.000 1.085 78 L CA 1.770 56.730 54.840 0.201 0.000 0.755 78 L CB -0.395 41.798 42.059 0.222 0.000 0.904 78 L HN 0.184 nan 8.230 nan 0.000 0.435 79 Q N -0.803 119.065 119.800 0.112 0.000 2.124 79 Q HA -0.226 4.122 4.340 0.014 0.000 0.202 79 Q C 2.083 178.137 176.000 0.089 0.000 0.977 79 Q CA 1.797 57.655 55.803 0.091 0.000 0.850 79 Q CB -0.081 28.696 28.738 0.065 0.000 0.901 79 Q HN 0.606 nan 8.270 nan 0.000 0.429 80 E N 0.057 120.306 120.200 0.082 0.000 2.072 80 E HA -0.177 4.181 4.350 0.014 0.000 0.191 80 E C 1.888 178.540 176.600 0.088 0.000 0.985 80 E CA 0.678 57.121 56.400 0.072 0.000 0.801 80 E CB 0.121 29.854 29.700 0.056 0.000 0.750 80 E HN 0.263 nan 8.360 nan 0.000 0.452 81 I N 0.874 121.509 120.570 0.108 0.000 2.163 81 I HA -0.242 3.936 4.170 0.014 0.000 0.240 81 I C 2.346 178.546 176.117 0.138 0.000 1.081 81 I CA 1.368 62.742 61.300 0.123 0.000 1.353 81 I CB -1.056 37.034 38.000 0.150 0.000 1.054 81 I HN 0.185 nan 8.210 nan 0.000 0.407 82 L N -0.023 121.292 121.223 0.153 0.000 2.275 82 L HA -0.129 4.219 4.340 0.014 0.000 0.215 82 L C 2.466 179.458 176.870 0.203 0.000 1.119 82 L CA 0.669 55.616 54.840 0.178 0.000 0.790 82 L CB -0.537 41.622 42.059 0.166 0.000 0.919 82 L HN 0.154 nan 8.230 nan 0.000 0.443 83 S N -0.479 115.309 115.700 0.146 0.000 2.447 83 S HA -0.173 4.305 4.470 0.014 0.000 0.233 83 S C 1.806 176.474 174.600 0.113 0.000 1.006 83 S CA 1.075 59.348 58.200 0.121 0.000 0.957 83 S CB -0.077 63.171 63.200 0.080 0.000 0.773 83 S HN 0.518 nan 8.310 nan 0.000 0.507 84 Q N 0.290 120.160 119.800 0.116 0.000 2.408 84 Q HA 0.333 4.681 4.340 0.014 0.000 0.205 84 Q C 0.549 176.621 176.000 0.120 0.000 0.919 84 Q CA -0.079 55.781 55.803 0.094 0.000 0.932 84 Q CB 0.166 28.950 28.738 0.077 0.000 1.058 84 Q HN 0.446 nan 8.270 nan 0.000 0.517 85 A N 1.561 124.499 122.820 0.196 0.000 2.425 85 A HA 0.242 4.570 4.320 0.014 0.000 0.249 85 A C -0.342 177.422 177.584 0.299 0.000 1.084 85 A CA 0.020 52.214 52.037 0.261 0.000 0.781 85 A CB 0.344 19.529 19.000 0.309 0.000 1.019 85 A HN 0.062 nan 8.150 nan 0.000 0.490 86 K N 0.965 121.490 120.400 0.209 0.000 2.164 86 K HA 0.407 4.735 4.320 0.014 0.000 0.258 86 K C -0.152 176.482 176.600 0.057 0.000 0.951 86 K CA -0.564 55.751 56.287 0.046 0.000 0.844 86 K CB 1.965 34.457 32.500 -0.014 0.000 1.099 86 K HN 0.695 nan 8.250 nan 0.000 0.435 87 R N 3.535 123.905 120.500 -0.216 0.000 2.210 87 R HA 0.209 4.557 4.340 0.014 0.000 0.338 87 R C -0.916 175.313 176.300 -0.118 0.000 1.062 87 R CA -0.309 55.694 56.100 -0.161 0.000 0.902 87 R CB 0.144 30.196 30.300 -0.412 0.000 1.050 87 R HN 0.506 nan 8.270 nan 0.000 0.461 88 L N 5.277 126.433 121.223 -0.110 0.000 2.272 88 L HA 0.203 4.551 4.340 0.014 0.000 0.284 88 L C 0.423 177.176 176.870 -0.194 0.000 1.045 88 L CA -0.660 54.069 54.840 -0.186 0.000 0.842 88 L CB 1.483 43.369 42.059 -0.288 0.000 1.224 88 L HN 0.589 nan 8.230 nan 0.000 0.430 89 D N 0.480 120.795 120.400 -0.142 0.000 2.263 89 D HA -0.153 4.495 4.640 0.014 0.000 0.208 89 D C 2.103 178.325 176.300 -0.130 0.000 0.971 89 D CA 1.503 55.438 54.000 -0.109 0.000 0.867 89 D CB 0.270 41.030 40.800 -0.067 0.000 0.929 89 D HN 0.634 nan 8.370 nan 0.000 0.492 90 S N -0.324 115.267 115.700 -0.182 0.000 2.383 90 S HA -0.106 4.372 4.470 0.014 0.000 0.227 90 S C 2.198 176.643 174.600 -0.259 0.000 1.026 90 S CA 0.644 58.745 58.200 -0.165 0.000 0.981 90 S CB -0.601 62.493 63.200 -0.177 0.000 0.818 90 S HN 0.096 nan 8.310 nan 0.000 0.472 91 V N 2.263 121.882 119.914 -0.491 0.000 2.358 91 V HA -0.093 4.036 4.120 0.014 0.000 0.246 91 V C 2.531 178.436 176.094 -0.314 0.000 1.047 91 V CA 1.684 63.692 62.300 -0.487 0.000 1.035 91 V CB -0.820 30.675 31.823 -0.546 0.000 0.658 91 V HN 0.473 nan 8.190 nan 0.000 0.452 92 L N -0.679 120.378 121.223 -0.275 0.000 2.056 92 L HA -0.141 4.207 4.340 0.014 0.000 0.207 92 L C 2.766 179.568 176.870 -0.113 0.000 1.078 92 L CA 1.569 56.257 54.840 -0.252 0.000 0.749 92 L CB -0.651 41.355 42.059 -0.087 0.000 0.901 92 L HN 0.226 nan 8.230 nan 0.000 0.433 93 R N -0.179 120.289 120.500 -0.053 0.000 2.081 93 R HA -0.177 4.171 4.340 0.014 0.000 0.235 93 R C 2.243 178.558 176.300 0.025 0.000 1.131 93 R CA 1.247 57.353 56.100 0.009 0.000 0.960 93 R CB -0.562 29.749 30.300 0.018 0.000 0.856 93 R HN 0.174 nan 8.270 nan 0.000 0.436 94 L N 0.544 121.788 121.223 0.035 0.000 2.046 94 L HA -0.117 4.231 4.340 0.014 0.000 0.208 94 L C 2.268 179.151 176.870 0.023 0.000 1.077 94 L CA 1.626 56.511 54.840 0.074 0.000 0.747 94 L CB -0.320 41.868 42.059 0.215 0.000 0.896 94 L HN 0.088 nan 8.230 nan 0.000 0.432 95 M N -0.735 118.824 119.600 -0.069 0.000 2.279 95 M HA -0.161 4.327 4.480 0.014 0.000 0.264 95 M C 1.556 177.897 176.300 0.068 0.000 1.062 95 M CA 1.468 56.712 55.300 -0.094 0.000 1.099 95 M CB -0.545 31.788 32.600 -0.444 0.000 1.394 95 M HN 0.253 nan 8.290 nan 0.000 0.426 96 D N -0.521 119.936 120.400 0.095 0.000 2.162 96 D HA -0.021 4.627 4.640 0.014 0.000 0.205 96 D C 1.303 177.662 176.300 0.099 0.000 0.964 96 D CA 0.986 55.081 54.000 0.158 0.000 0.847 96 D CB -0.413 40.478 40.800 0.152 0.000 0.988 96 D HN 0.527 nan 8.370 nan 0.000 0.480 97 N N 0.418 119.161 118.700 0.072 0.000 2.585 97 N HA -0.091 4.657 4.740 0.014 0.000 0.188 97 N C 0.758 176.304 175.510 0.059 0.000 1.102 97 N CA 0.320 53.406 53.050 0.060 0.000 0.920 97 N CB 0.224 38.742 38.487 0.052 0.000 0.963 97 N HN 0.449 nan 8.380 nan 0.000 0.447 110 P HA 0.223 nan 4.420 nan 0.000 0.271 110 P C -0.130 177.129 177.300 -0.068 0.000 1.233 110 P CA -0.330 62.640 63.100 -0.215 0.000 0.764 110 P CB 1.166 32.501 31.700 -0.609 0.000 0.825 111 N N 1.211 119.914 118.700 0.005 0.000 2.171 111 N HA 0.251 4.999 4.740 0.014 0.000 0.212 111 N C 0.946 176.476 175.510 0.033 0.000 1.184 111 N CA 0.079 53.143 53.050 0.024 0.000 0.888 111 N CB 0.176 38.694 38.487 0.050 0.000 1.038 111 N HN 0.582 nan 8.380 nan 0.000 0.517 112 G N -0.570 108.256 108.800 0.043 0.000 2.165 112 G HA2 -0.186 3.782 3.960 0.014 0.000 0.226 112 G HA3 -0.186 3.782 3.960 0.014 0.000 0.226 112 G C 0.984 175.949 174.900 0.109 0.000 1.035 112 G CA 0.175 45.312 45.100 0.063 0.000 0.744 112 G HN 0.668 nan 8.290 nan 0.000 0.501 113 A N 0.227 123.156 122.820 0.182 0.000 1.873 113 A HA -0.070 4.259 4.320 0.014 0.000 0.218 113 A C 2.114 179.840 177.584 0.237 0.000 1.193 113 A CA 2.286 54.475 52.037 0.253 0.000 0.629 113 A CB -0.901 18.317 19.000 0.362 0.000 0.826 113 A HN 1.371 nan 8.150 nan 0.000 0.447 114 W N 0.838 122.160 121.300 0.038 0.000 2.335 114 W HA -0.214 4.456 4.660 0.016 0.000 0.311 114 W C 1.677 178.168 176.519 -0.047 0.000 1.213 114 W CA 1.666 58.910 57.345 -0.169 0.000 1.274 114 W CB -0.303 29.158 29.460 0.002 0.000 1.148 114 W HN 0.314 nan 8.180 nan 0.000 0.498 115 L N 0.701 121.802 121.223 -0.203 0.000 2.043 115 L HA -0.268 4.080 4.340 0.014 0.000 0.212 115 L C 2.811 179.512 176.870 -0.282 0.000 1.075 115 L CA 1.708 56.351 54.840 -0.328 0.000 0.752 115 L CB -1.057 40.929 42.059 -0.121 0.000 0.891 115 L HN 0.002 nan 8.230 nan 0.000 0.432 116 R N -1.172 119.247 120.500 -0.135 0.000 2.092 116 R HA -0.188 4.160 4.340 0.014 0.000 0.231 116 R C 2.312 178.533 176.300 -0.131 0.000 1.119 116 R CA 1.562 57.602 56.100 -0.102 0.000 0.970 116 R CB -0.455 29.837 30.300 -0.014 0.000 0.864 116 R HN 0.286 nan 8.270 nan 0.000 0.440 117 Y N 1.485 121.653 120.300 -0.221 0.000 2.163 117 Y HA -0.186 4.375 4.550 0.018 0.000 0.288 117 Y C 2.619 178.376 175.900 -0.238 0.000 1.136 117 Y CA 1.478 59.486 58.100 -0.154 0.000 1.147 117 Y CB -0.066 38.334 38.460 -0.099 0.000 0.987 117 Y HN -0.135 nan 8.280 nan 0.000 0.509 118 R N 1.209 121.424 120.500 -0.474 0.000 2.083 118 R HA -0.208 4.141 4.340 0.014 0.000 0.237 118 R C 2.148 178.249 176.300 -0.330 0.000 1.137 118 R CA 2.204 57.939 56.100 -0.608 0.000 0.951 118 R CB -0.328 29.227 30.300 -1.241 0.000 0.851 118 R HN 0.497 nan 8.270 nan 0.000 0.434 119 K N 0.159 120.359 120.400 -0.333 0.000 2.515 119 K HA -0.092 4.237 4.320 0.014 0.000 0.196 119 K C 1.316 177.738 176.600 -0.297 0.000 1.038 119 K CA 1.192 57.329 56.287 -0.250 0.000 0.967 119 K CB 0.108 32.487 32.500 -0.202 0.000 0.780 119 K HN 0.129 nan 8.250 nan 0.000 0.483 120 K N -0.253 119.870 120.400 -0.462 0.000 2.296 120 K HA 0.026 4.354 4.320 0.014 0.000 0.200 120 K C 0.770 176.847 176.600 -0.871 0.000 1.048 120 K CA 0.879 56.733 56.287 -0.721 0.000 0.966 120 K CB 0.069 31.919 32.500 -1.084 0.000 0.754 120 K HN 0.164 nan 8.250 nan 0.000 0.466 121 F N -0.187 119.618 119.950 -0.241 0.000 2.619 121 F HA 0.259 4.794 4.527 0.014 0.000 0.281 121 F C 0.799 176.543 175.800 -0.092 0.000 1.065 121 F CA -0.314 57.580 58.000 -0.176 0.000 1.304 121 F CB 0.467 39.348 39.000 -0.199 0.000 1.059 121 F HN -0.236 nan 8.300 nan 0.000 0.648 122 I N 2.359 122.965 120.570 0.060 0.000 2.268 122 I HA 0.228 4.407 4.170 0.014 0.000 0.290 122 I C -0.102 176.013 176.117 -0.005 0.000 1.125 122 I CA -0.202 61.125 61.300 0.045 0.000 1.236 122 I CB -0.308 37.709 38.000 0.029 0.000 1.469 122 I HN 0.070 nan 8.210 nan 0.000 0.512 123 T N 1.402 115.965 114.554 0.015 0.000 2.916 123 T HA 0.457 4.815 4.350 0.014 0.000 0.292 123 T C -2.236 172.476 174.700 0.019 0.000 1.064 123 T CA -1.983 60.113 62.100 -0.007 0.000 1.011 123 T CB 2.266 71.117 68.868 -0.029 0.000 1.152 123 T HN -0.020 nan 8.240 nan 0.000 0.510 124 P HA -0.062 nan 4.420 nan 0.000 0.215 124 P C 1.010 178.323 177.300 0.020 0.000 1.153 124 P CA 1.115 64.220 63.100 0.008 0.000 0.853 124 P CB 0.006 31.703 31.700 -0.005 0.000 0.788 125 D N -1.390 119.024 120.400 0.025 0.000 2.117 125 D HA -0.168 4.481 4.640 0.014 0.000 0.197 125 D C 1.776 178.130 176.300 0.091 0.000 0.987 125 D CA 1.226 55.251 54.000 0.042 0.000 0.829 125 D CB -0.460 40.360 40.800 0.034 0.000 0.961 125 D HN -0.080 nan 8.370 nan 0.000 0.460 126 N N -0.527 118.255 118.700 0.137 0.000 2.188 126 N HA -0.092 4.656 4.740 0.014 0.000 0.184 126 N C 1.854 177.515 175.510 0.252 0.000 1.018 126 N CA 0.588 53.817 53.050 0.299 0.000 0.858 126 N CB -0.257 38.402 38.487 0.286 0.000 0.989 126 N HN 0.129 nan 8.380 nan 0.000 0.426 127 V N 1.246 121.240 119.914 0.132 0.000 2.358 127 V HA -0.202 3.926 4.120 0.014 0.000 0.246 127 V C 2.172 178.246 176.094 -0.033 0.000 1.047 127 V CA 1.490 63.832 62.300 0.069 0.000 1.035 127 V CB -0.495 31.360 31.823 0.053 0.000 0.658 127 V HN 0.307 nan 8.190 nan 0.000 0.452 128 Q N -0.039 119.744 119.800 -0.028 0.000 2.079 128 Q HA -0.166 4.182 4.340 0.014 0.000 0.200 128 Q C 2.212 178.144 176.000 -0.113 0.000 0.974 128 Q CA 1.616 57.384 55.803 -0.058 0.000 0.840 128 Q CB -0.236 28.485 28.738 -0.028 0.000 0.898 128 Q HN 0.583 nan 8.270 nan 0.000 0.430 129 N N -0.051 118.579 118.700 -0.117 0.000 2.244 129 N HA -0.091 4.658 4.740 0.014 0.000 0.183 129 N C 1.714 176.840 175.510 -0.640 0.000 1.016 129 N CA 1.279 54.214 53.050 -0.192 0.000 0.866 129 N CB -0.435 38.070 38.487 0.031 0.000 0.980 129 N HN 0.338 nan 8.380 nan 0.000 0.430 130 G N 0.594 108.812 108.800 -0.971 0.000 2.408 130 G HA2 -0.155 3.814 3.960 0.014 0.000 0.217 130 G HA3 -0.155 3.814 3.960 0.014 0.000 0.217 130 G C 1.700 176.353 174.900 -0.411 0.000 1.150 130 G CA 0.565 44.876 45.100 -1.315 0.000 0.776 130 G HN 0.181 nan 8.290 nan 0.000 0.542 131 V N 0.529 120.315 119.914 -0.213 0.000 2.343 131 V HA -0.169 3.959 4.120 0.014 0.000 0.247 131 V C 3.021 179.075 176.094 -0.067 0.000 1.051 131 V CA 1.461 63.700 62.300 -0.102 0.000 1.036 131 V CB -0.324 31.423 31.823 -0.127 0.000 0.654 131 V HN 0.249 nan 8.190 nan 0.000 0.451 132 V N -0.527 119.329 119.914 -0.097 0.000 2.295 132 V HA -0.286 3.842 4.120 0.014 0.000 0.246 132 V C 2.154 178.250 176.094 0.003 0.000 1.049 132 V CA 2.566 64.834 62.300 -0.052 0.000 1.024 132 V CB -0.743 31.057 31.823 -0.039 0.000 0.648 132 V HN 0.588 nan 8.190 nan 0.000 0.447 133 F N -0.355 119.496 119.950 -0.165 0.000 2.134 133 F HA -0.231 4.302 4.527 0.011 0.000 0.299 133 F C 2.210 178.091 175.800 0.135 0.000 1.097 133 F CA 2.051 60.041 58.000 -0.015 0.000 1.264 133 F CB -0.345 38.499 39.000 -0.259 0.000 1.001 133 F HN 0.274 nan 8.300 nan 0.000 0.479 134 W N 1.993 123.300 121.300 0.011 0.000 2.355 134 W HA -0.221 4.444 4.660 0.010 0.000 0.309 134 W C 2.085 178.534 176.519 -0.117 0.000 1.206 134 W CA 1.895 59.226 57.345 -0.023 0.000 1.284 134 W CB -1.150 28.311 29.460 0.001 0.000 1.145 134 W HN 0.068 nan 8.180 nan 0.000 0.502 135 N N 0.230 119.019 118.700 0.149 0.000 2.188 135 N HA -0.208 4.540 4.740 0.014 0.000 0.184 135 N C 1.746 177.196 175.510 -0.099 0.000 1.018 135 N CA 1.735 54.786 53.050 0.002 0.000 0.858 135 N CB -0.962 37.477 38.487 -0.078 0.000 0.989 135 N HN 0.438 nan 8.380 nan 0.000 0.426 136 Q N -0.493 119.169 119.800 -0.230 0.000 2.119 136 Q HA -0.103 4.245 4.340 0.014 0.000 0.201 136 Q C 0.171 175.723 176.000 -0.748 0.000 0.972 136 Q CA 1.241 56.736 55.803 -0.513 0.000 0.847 136 Q CB 0.087 28.422 28.738 -0.672 0.000 0.903 136 Q HN 0.410 nan 8.270 nan 0.000 0.433 137 Y N -0.126 120.016 120.300 -0.264 0.000 2.751 137 Y HA 0.229 4.785 4.550 0.009 0.000 0.289 137 Y C 1.097 176.914 175.900 -0.138 0.000 1.110 137 Y CA -0.410 57.520 58.100 -0.282 0.000 1.251 137 Y CB 0.233 38.340 38.460 -0.588 0.000 1.178 137 Y HN 0.207 nan 8.280 nan 0.000 0.540 138 E N 0.900 121.129 120.200 0.048 0.000 2.085 138 E HA -0.278 4.080 4.350 0.014 0.000 0.194 138 E C 1.519 178.186 176.600 0.111 0.000 0.994 138 E CA 1.838 58.324 56.400 0.143 0.000 0.801 138 E CB 0.179 29.976 29.700 0.162 0.000 0.743 138 E HN 0.605 nan 8.360 nan 0.000 0.453 139 D N -0.360 120.085 120.400 0.075 0.000 2.097 139 D HA -0.144 4.504 4.640 0.014 0.000 0.195 139 D C 1.853 178.219 176.300 0.110 0.000 0.989 139 D CA 1.710 55.756 54.000 0.076 0.000 0.827 139 D CB -0.127 40.696 40.800 0.038 0.000 0.966 139 D HN 0.249 nan 8.370 nan 0.000 0.456 140 A N 0.069 122.966 122.820 0.129 0.000 1.902 140 A HA -0.093 4.236 4.320 0.014 0.000 0.217 140 A C 2.398 180.145 177.584 0.271 0.000 1.181 140 A CA 1.183 53.356 52.037 0.227 0.000 0.623 140 A CB -0.913 18.213 19.000 0.210 0.000 0.818 140 A HN 0.377 nan 8.150 nan 0.000 0.443 141 L N -0.237 121.059 121.223 0.122 0.000 2.046 141 L HA -0.203 4.146 4.340 0.014 0.000 0.208 141 L C 2.287 179.239 176.870 0.135 0.000 1.077 141 L CA 1.229 56.092 54.840 0.038 0.000 0.747 141 L CB -0.595 41.368 42.059 -0.161 0.000 0.896 141 L HN 0.363 nan 8.230 nan 0.000 0.432 142 N N -0.058 118.746 118.700 0.174 0.000 2.188 142 N HA -0.168 4.580 4.740 0.014 0.000 0.184 142 N C 1.911 177.600 175.510 0.298 0.000 1.018 142 N CA 1.009 54.203 53.050 0.240 0.000 0.858 142 N CB -0.238 38.365 38.487 0.192 0.000 0.989 142 N HN 0.253 nan 8.380 nan 0.000 0.426 143 R N 0.742 121.401 120.500 0.264 0.000 2.092 143 R HA 0.031 4.380 4.340 0.014 0.000 0.231 143 R C 1.971 178.540 176.300 0.448 0.000 1.119 143 R CA 1.248 57.513 56.100 0.275 0.000 0.970 143 R CB -0.125 30.259 30.300 0.140 0.000 0.864 143 R HN 0.173 nan 8.270 nan 0.000 0.440 144 A N 0.764 123.885 122.820 0.501 0.000 1.930 144 A HA -0.196 4.133 4.320 0.014 0.000 0.217 144 A C 1.982 179.740 177.584 0.290 0.000 1.175 144 A CA 1.136 53.371 52.037 0.329 0.000 0.627 144 A CB -1.079 17.947 19.000 0.043 0.000 0.815 144 A HN 0.752 nan 8.150 nan 0.000 0.443 145 W N 0.774 122.134 121.300 0.100 0.000 2.358 145 W HA -0.229 4.439 4.660 0.014 0.000 0.303 145 W C 1.873 178.451 176.519 0.098 0.000 1.208 145 W CA 1.858 59.251 57.345 0.080 0.000 1.274 145 W CB -0.282 29.221 29.460 0.071 0.000 1.138 145 W HN 0.496 nan 8.180 nan 0.000 0.515 146 Q N 0.270 120.058 119.800 -0.020 0.000 2.079 146 Q HA -0.177 4.171 4.340 0.014 0.000 0.200 146 Q C 2.244 178.130 176.000 -0.189 0.000 0.974 146 Q CA 2.058 57.754 55.803 -0.178 0.000 0.840 146 Q CB -0.492 28.255 28.738 0.013 0.000 0.898 146 Q HN 0.142 nan 8.270 nan 0.000 0.430 147 V N -0.602 119.235 119.914 -0.128 0.000 2.407 147 V HA -0.192 3.936 4.120 0.014 0.000 0.245 147 V C 1.138 176.952 176.094 -0.468 0.000 1.041 147 V CA 1.620 63.724 62.300 -0.326 0.000 1.040 147 V CB -0.292 31.290 31.823 -0.403 0.000 0.671 147 V HN 0.350 nan 8.190 nan 0.000 0.455 148 Y N -0.250 120.040 120.300 -0.016 0.000 2.430 148 Y HA 0.497 5.056 4.550 0.014 0.000 0.248 148 Y C 1.935 177.826 175.900 -0.016 0.000 1.108 148 Y CA 0.220 58.315 58.100 -0.009 0.000 1.264 148 Y CB 0.243 38.697 38.460 -0.010 0.000 1.172 148 Y HN 0.273 nan 8.280 nan 0.000 0.520 149 G N 0.583 109.361 108.800 -0.036 0.000 2.148 149 G HA2 -0.263 3.705 3.960 0.014 0.000 0.254 149 G HA3 -0.263 3.705 3.960 0.014 0.000 0.254 149 G C -0.263 174.792 174.900 0.257 0.000 0.981 149 G CA 0.325 45.340 45.100 -0.141 0.000 0.670 149 G HN 0.128 nan 8.290 nan 0.000 0.528 150 V N 2.914 122.955 119.914 0.211 0.000 2.350 150 V HA 0.467 4.596 4.120 0.014 0.000 0.276 150 V C -1.183 175.027 176.094 0.193 0.000 1.028 150 V CA -1.557 60.689 62.300 -0.089 0.000 0.860 150 V CB 1.587 33.158 31.823 -0.420 0.000 0.990 150 V HN 0.235 nan 8.190 nan 0.000 0.453 151 P HA 0.203 nan 4.420 nan 0.000 0.272 151 P C -2.383 174.788 177.300 -0.216 0.000 1.223 151 P CA -1.626 61.482 63.100 0.014 0.000 0.784 151 P CB 0.847 32.536 31.700 -0.018 0.000 0.923 152 P HA -0.210 nan 4.420 nan 0.000 0.216 152 P C 1.555 178.405 177.300 -0.750 0.000 1.150 152 P CA 1.750 64.461 63.100 -0.648 0.000 0.843 152 P CB -0.200 30.949 31.700 -0.919 0.000 0.787 153 E N -0.570 119.357 120.200 -0.456 0.000 2.204 153 E HA -0.148 4.211 4.350 0.014 0.000 0.195 153 E C 1.813 178.333 176.600 -0.134 0.000 0.990 153 E CA 1.152 57.463 56.400 -0.149 0.000 0.821 153 E CB -0.993 28.819 29.700 0.185 0.000 0.750 153 E HN 0.227 nan 8.360 nan 0.000 0.477 154 I N 1.438 121.856 120.570 -0.254 0.000 2.286 154 I HA -0.122 4.056 4.170 0.014 0.000 0.245 154 I C 2.648 178.444 176.117 -0.536 0.000 1.104 154 I CA 0.696 61.749 61.300 -0.413 0.000 1.397 154 I CB -0.725 36.826 38.000 -0.748 0.000 1.072 154 I HN 0.065 nan 8.210 nan 0.000 0.417 155 I N 0.123 120.374 120.570 -0.530 0.000 2.252 155 I HA -0.207 3.971 4.170 0.014 0.000 0.245 155 I C 2.562 178.528 176.117 -0.252 0.000 1.102 155 I CA 0.836 61.867 61.300 -0.448 0.000 1.385 155 I CB -0.354 37.428 38.000 -0.363 0.000 1.064 155 I HN -0.049 nan 8.210 nan 0.000 0.414 156 V N 1.123 120.934 119.914 -0.172 0.000 2.407 156 V HA -0.204 3.924 4.120 0.014 0.000 0.248 156 V C 2.565 178.740 176.094 0.134 0.000 1.055 156 V CA 2.188 64.553 62.300 0.109 0.000 1.049 156 V CB -1.306 30.558 31.823 0.068 0.000 0.662 156 V HN 0.576 nan 8.190 nan 0.000 0.455 157 G N -0.236 108.542 108.800 -0.037 0.000 2.402 157 G HA2 -0.167 3.801 3.960 0.014 0.000 0.216 157 G HA3 -0.167 3.801 3.960 0.014 0.000 0.216 157 G C 1.504 176.218 174.900 -0.310 0.000 1.162 157 G CA 0.643 45.685 45.100 -0.096 0.000 0.777 157 G HN 0.358 nan 8.290 nan 0.000 0.539 158 I N 1.125 121.465 120.570 -0.383 0.000 2.142 158 I HA -0.080 4.099 4.170 0.014 0.000 0.240 158 I C 2.797 178.629 176.117 -0.475 0.000 1.078 158 I CA 1.080 62.085 61.300 -0.491 0.000 1.343 158 I CB -0.813 36.819 38.000 -0.614 0.000 1.046 158 I HN 0.166 nan 8.210 nan 0.000 0.405 159 I N 0.568 120.868 120.570 -0.449 0.000 2.454 159 I HA -0.177 4.001 4.170 0.014 0.000 0.254 159 I C 2.547 178.090 176.117 -0.957 0.000 1.156 159 I CA 1.203 62.188 61.300 -0.525 0.000 1.433 159 I CB -0.721 37.031 38.000 -0.413 0.000 1.082 159 I HN 0.223 nan 8.210 nan 0.000 0.432 160 G N 0.435 108.513 108.800 -1.203 0.000 2.395 160 G HA2 -0.124 3.844 3.960 0.014 0.000 0.214 160 G HA3 -0.124 3.844 3.960 0.014 0.000 0.214 160 G C 1.685 176.016 174.900 -0.950 0.000 1.177 160 G CA 0.447 44.405 45.100 -1.905 0.000 0.794 160 G HN 0.207 nan 8.290 nan 0.000 0.532 161 V N 0.752 120.282 119.914 -0.640 0.000 2.427 161 V HA -0.095 4.034 4.120 0.014 0.000 0.248 161 V C 2.811 178.725 176.094 -0.301 0.000 1.051 161 V CA 1.791 63.769 62.300 -0.535 0.000 1.048 161 V CB -0.154 31.175 31.823 -0.823 0.000 0.666 161 V HN 0.293 nan 8.190 nan 0.000 0.456 162 E N 0.643 120.663 120.200 -0.300 0.000 2.028 162 E HA -0.118 4.241 4.350 0.014 0.000 0.190 162 E C 2.031 178.527 176.600 -0.175 0.000 0.984 162 E CA 2.039 58.346 56.400 -0.156 0.000 0.800 162 E CB -0.271 29.362 29.700 -0.111 0.000 0.758 162 E HN 0.756 nan 8.360 nan 0.000 0.448 163 T N -3.394 110.986 114.554 -0.289 0.000 3.262 163 T HA 0.300 4.658 4.350 0.014 0.000 0.300 163 T C 0.216 174.740 174.700 -0.294 0.000 0.959 163 T CA -0.451 61.496 62.100 -0.254 0.000 0.936 163 T CB 0.234 68.943 68.868 -0.266 0.000 1.169 163 T HN 0.041 nan 8.240 nan 0.000 0.532 164 R N 1.474 121.696 120.500 -0.463 0.000 3.333 164 R HA -0.145 4.203 4.340 0.014 0.000 0.256 164 R C -0.602 175.594 176.300 -0.172 0.000 1.010 164 R CA 0.673 56.495 56.100 -0.463 0.000 0.680 164 R CB -2.285 27.941 30.300 -0.123 0.000 1.102 164 R HN 0.670 nan 8.270 nan 0.000 0.440 165 W N -1.600 119.589 121.300 -0.184 0.000 5.563 165 W HA -0.243 4.416 4.660 -0.001 0.000 0.396 165 W C 1.088 177.618 176.519 0.018 0.000 1.519 165 W CA 1.294 58.514 57.345 -0.207 0.000 0.953 165 W CB -2.325 26.963 29.460 -0.288 0.000 2.691 165 W HN 0.940 nan 8.180 nan 0.000 1.444 166 G N -1.171 107.524 108.800 -0.176 0.000 2.176 166 G HA2 -0.394 3.574 3.960 0.014 0.000 0.253 166 G HA3 -0.394 3.574 3.960 0.014 0.000 0.253 166 G C 1.246 176.042 174.900 -0.173 0.000 0.979 166 G CA 0.630 45.437 45.100 -0.489 0.000 0.641 166 G HN 0.419 nan 8.290 nan 0.000 0.530 167 R N -0.664 119.807 120.500 -0.048 0.000 2.119 167 R HA 0.268 4.616 4.340 0.014 0.000 0.222 167 R C 0.639 176.916 176.300 -0.040 0.000 1.088 167 R CA 1.423 57.520 56.100 -0.004 0.000 0.984 167 R CB 0.301 30.629 30.300 0.045 0.000 0.884 167 R HN 0.377 nan 8.270 nan 0.000 0.447 168 V N 1.376 121.242 119.914 -0.081 0.000 2.315 168 V HA 0.201 4.329 4.120 0.014 0.000 0.265 168 V C 0.229 176.267 176.094 -0.094 0.000 1.019 168 V CA -0.116 62.139 62.300 -0.075 0.000 0.824 168 V CB 1.272 33.049 31.823 -0.077 0.000 1.072 168 V HN 0.233 nan 8.190 nan 0.000 0.448 169 M N 1.789 121.348 119.600 -0.069 0.000 2.371 169 M HA 0.454 4.942 4.480 0.014 0.000 0.246 169 M C 0.943 177.253 176.300 0.018 0.000 1.103 169 M CA 0.508 55.776 55.300 -0.053 0.000 1.010 169 M CB 0.866 33.441 32.600 -0.041 0.000 1.457 169 M HN 0.775 nan 8.290 nan 0.000 0.486 170 G N 1.299 110.107 108.800 0.013 0.000 2.640 170 G HA2 -0.114 3.854 3.960 0.014 0.000 0.686 170 G HA3 -0.114 3.854 3.960 0.014 0.000 0.686 170 G C -0.455 174.482 174.900 0.061 0.000 1.229 170 G CA -0.867 44.253 45.100 0.033 0.000 0.796 170 G HN 0.375 nan 8.290 nan 0.000 0.654 171 K N -0.221 120.218 120.400 0.065 0.000 2.438 171 K HA 0.230 4.558 4.320 0.014 0.000 0.206 171 K C 0.573 177.225 176.600 0.087 0.000 1.081 171 K CA 0.114 56.442 56.287 0.068 0.000 1.053 171 K CB 1.148 33.680 32.500 0.054 0.000 0.908 171 K HN 0.501 nan 8.250 nan 0.000 0.556 172 T N 1.952 116.578 114.554 0.120 0.000 2.845 172 T HA 0.252 4.610 4.350 0.014 0.000 0.288 172 T C 0.045 174.764 174.700 0.033 0.000 0.980 172 T CA -0.561 61.595 62.100 0.094 0.000 1.071 172 T CB 1.096 70.062 68.868 0.163 0.000 0.941 172 T HN 0.056 nan 8.240 nan 0.000 0.487 173 R N 2.897 123.395 120.500 -0.004 0.000 2.449 173 R HA 0.097 4.445 4.340 0.014 0.000 0.296 173 R C 1.251 177.494 176.300 -0.094 0.000 1.047 173 R CA -0.510 55.578 56.100 -0.021 0.000 1.018 173 R CB 0.300 30.595 30.300 -0.009 0.000 0.962 173 R HN 0.538 nan 8.270 nan 0.000 0.428 174 I N 3.274 123.753 120.570 -0.151 0.000 2.151 174 I HA -0.315 3.863 4.170 0.014 0.000 0.243 174 I C 2.246 178.059 176.117 -0.507 0.000 1.080 174 I CA 1.361 62.424 61.300 -0.396 0.000 1.339 174 I CB -0.874 36.691 38.000 -0.725 0.000 1.039 174 I HN 0.626 nan 8.210 nan 0.000 0.409 175 L N 1.167 122.175 121.223 -0.358 0.000 2.042 175 L HA -0.238 4.110 4.340 0.014 0.000 0.210 175 L C 2.107 178.879 176.870 -0.163 0.000 1.076 175 L CA 2.002 56.741 54.840 -0.168 0.000 0.749 175 L CB -0.704 41.414 42.059 0.100 0.000 0.893 175 L HN 0.182 nan 8.230 nan 0.000 0.432 176 D N -0.229 120.106 120.400 -0.107 0.000 2.097 176 D HA -0.158 4.490 4.640 0.014 0.000 0.195 176 D C 2.206 178.411 176.300 -0.159 0.000 0.989 176 D CA 1.579 55.538 54.000 -0.068 0.000 0.827 176 D CB -0.331 40.437 40.800 -0.054 0.000 0.966 176 D HN 0.501 nan 8.370 nan 0.000 0.456 177 A N 0.765 123.449 122.820 -0.227 0.000 1.877 177 A HA -0.119 4.209 4.320 0.014 0.000 0.216 177 A C 2.416 179.772 177.584 -0.380 0.000 1.186 177 A CA 1.014 52.873 52.037 -0.298 0.000 0.620 177 A CB -0.808 18.039 19.000 -0.255 0.000 0.822 177 A HN 0.203 nan 8.150 nan 0.000 0.443 178 L N -1.018 119.973 121.223 -0.387 0.000 2.109 178 L HA -0.122 4.227 4.340 0.014 0.000 0.207 178 L C 3.043 179.546 176.870 -0.611 0.000 1.086 178 L CA 0.900 55.485 54.840 -0.426 0.000 0.760 178 L CB -0.536 41.306 42.059 -0.362 0.000 0.910 178 L HN 0.442 nan 8.230 nan 0.000 0.437 179 A N -0.329 122.091 122.820 -0.667 0.000 1.930 179 A HA -0.153 4.176 4.320 0.014 0.000 0.217 179 A C 2.364 179.377 177.584 -0.952 0.000 1.175 179 A CA 2.069 53.412 52.037 -1.156 0.000 0.627 179 A CB -0.765 17.727 19.000 -0.845 0.000 0.815 179 A HN 0.335 nan 8.150 nan 0.000 0.443 180 T N 0.508 114.853 114.554 -0.348 0.000 2.708 180 T HA -0.088 4.271 4.350 0.014 0.000 0.266 180 T C 1.774 176.372 174.700 -0.170 0.000 1.037 180 T CA 1.541 63.621 62.100 -0.033 0.000 1.146 180 T CB -0.359 68.475 68.868 -0.056 0.000 0.865 180 T HN 0.351 nan 8.240 nan 0.000 0.435 181 L N 0.663 121.667 121.223 -0.365 0.000 2.217 181 L HA -0.024 4.325 4.340 0.014 0.000 0.211 181 L C 2.688 179.488 176.870 -0.116 0.000 1.107 181 L CA 0.765 55.383 54.840 -0.369 0.000 0.783 181 L CB -0.298 41.206 42.059 -0.924 0.000 0.919 181 L HN 0.227 nan 8.230 nan 0.000 0.442 182 S N -0.743 114.751 115.700 -0.343 0.000 2.406 182 S HA 0.034 4.512 4.470 0.014 0.000 0.224 182 S C 1.425 175.956 174.600 -0.115 0.000 1.030 182 S CA 0.772 58.768 58.200 -0.341 0.000 0.958 182 S CB -0.017 62.635 63.200 -0.914 0.000 0.811 182 S HN 0.267 nan 8.310 nan 0.000 0.489 183 F N 1.101 120.986 119.950 -0.108 0.000 2.717 183 F HA 0.372 4.908 4.527 0.014 0.000 0.295 183 F C 0.877 176.746 175.800 0.114 0.000 1.117 183 F CA -0.361 57.619 58.000 -0.034 0.000 1.361 183 F CB -0.579 38.305 39.000 -0.194 0.000 1.112 183 F HN 0.076 nan 8.300 nan 0.000 0.594 184 N N -1.587 117.288 118.700 0.292 0.000 2.377 184 N HA 0.061 4.809 4.740 0.014 0.000 0.259 184 N C -1.132 174.539 175.510 0.268 0.000 1.332 184 N CA 0.057 53.261 53.050 0.258 0.000 0.877 184 N CB 0.566 39.208 38.487 0.258 0.000 1.299 184 N HN 0.039 nan 8.380 nan 0.000 0.501 185 Y N -0.022 120.320 120.300 0.070 0.000 2.517 185 Y HA 0.373 4.933 4.550 0.015 0.000 0.346 185 Y C -2.338 173.613 175.900 0.086 0.000 1.113 185 Y CA -2.146 55.988 58.100 0.056 0.000 1.295 185 Y CB 1.310 39.782 38.460 0.020 0.000 1.094 185 Y HN 0.002 nan 8.280 nan 0.000 0.608 186 P HA -0.238 nan 4.420 nan 0.000 0.216 186 P C 1.647 178.881 177.300 -0.111 0.000 1.154 186 P CA 1.789 64.857 63.100 -0.054 0.000 0.865 186 P CB 0.251 31.916 31.700 -0.058 0.000 0.789 187 R N -0.060 120.241 120.500 -0.332 0.000 2.096 187 R HA -0.104 4.244 4.340 0.014 0.000 0.240 187 R C 1.197 177.475 176.300 -0.036 0.000 1.139 187 R CA 1.555 57.506 56.100 -0.248 0.000 0.952 187 R CB -0.031 30.023 30.300 -0.410 0.000 0.854 187 R HN 0.138 nan 8.270 nan 0.000 0.436 188 R N -1.155 119.424 120.500 0.131 0.000 2.662 188 R HA 0.261 4.609 4.340 0.014 0.000 0.396 188 R C 1.033 177.585 176.300 0.419 0.000 1.096 188 R CA 0.252 56.554 56.100 0.336 0.000 1.081 188 R CB 1.197 31.826 30.300 0.548 0.000 1.382 188 R HN 0.157 nan 8.270 nan 0.000 0.580 189 A N 1.626 124.613 122.820 0.277 0.000 1.908 189 A HA -0.200 4.128 4.320 0.014 0.000 0.218 189 A C 1.857 179.553 177.584 0.185 0.000 1.181 189 A CA 1.336 53.516 52.037 0.239 0.000 0.627 189 A CB -0.075 19.027 19.000 0.170 0.000 0.818 189 A HN 0.338 nan 8.150 nan 0.000 0.445 190 E N -1.797 118.490 120.200 0.146 0.000 2.072 190 E HA -0.196 4.163 4.350 0.014 0.000 0.191 190 E C 1.910 178.554 176.600 0.073 0.000 0.985 190 E CA 1.416 57.880 56.400 0.107 0.000 0.801 190 E CB -0.318 29.434 29.700 0.087 0.000 0.750 190 E HN 0.800 nan 8.360 nan 0.000 0.452 191 Y N 0.486 120.747 120.300 -0.065 0.000 2.114 191 Y HA -0.245 4.313 4.550 0.013 0.000 0.284 191 Y C 1.817 177.544 175.900 -0.289 0.000 1.143 191 Y CA 1.588 59.555 58.100 -0.223 0.000 1.135 191 Y CB -0.327 37.901 38.460 -0.388 0.000 0.980 191 Y HN -0.067 nan 8.280 nan 0.000 0.499 192 F N -0.728 119.210 119.950 -0.022 0.000 2.407 192 F HA -0.095 4.440 4.527 0.014 0.000 0.299 192 F C 2.894 178.561 175.800 -0.222 0.000 1.097 192 F CA 1.395 59.291 58.000 -0.172 0.000 1.422 192 F CB -0.948 38.011 39.000 -0.069 0.000 1.067 192 F HN 0.111 nan 8.300 nan 0.000 0.539 193 S N -0.023 115.678 115.700 0.002 0.000 2.383 193 S HA -0.085 4.394 4.470 0.014 0.000 0.227 193 S C 2.491 177.143 174.600 0.087 0.000 1.026 193 S CA 1.343 59.559 58.200 0.025 0.000 0.981 193 S CB -0.833 62.466 63.200 0.166 0.000 0.818 193 S HN 0.391 nan 8.310 nan 0.000 0.472 194 G N 1.259 110.046 108.800 -0.022 0.000 2.422 194 G HA2 -0.141 3.827 3.960 0.014 0.000 0.218 194 G HA3 -0.141 3.827 3.960 0.014 0.000 0.218 194 G C 1.470 176.324 174.900 -0.077 0.000 1.146 194 G CA 0.677 45.751 45.100 -0.044 0.000 0.769 194 G HN 0.487 nan 8.290 nan 0.000 0.547 195 E N 0.067 120.152 120.200 -0.192 0.000 2.072 195 E HA -0.060 4.298 4.350 0.014 0.000 0.191 195 E C 2.492 179.105 176.600 0.020 0.000 0.985 195 E CA 0.475 56.796 56.400 -0.132 0.000 0.801 195 E CB -0.478 29.101 29.700 -0.202 0.000 0.750 195 E HN 0.375 nan 8.360 nan 0.000 0.452 196 L N 1.881 123.100 121.223 -0.007 0.000 2.046 196 L HA -0.173 4.175 4.340 0.014 0.000 0.208 196 L C 2.347 179.361 176.870 0.240 0.000 1.077 196 L CA 1.972 56.826 54.840 0.023 0.000 0.747 196 L CB -0.511 41.333 42.059 -0.358 0.000 0.896 196 L HN 0.125 nan 8.230 nan 0.000 0.432 197 E N -1.243 119.143 120.200 0.310 0.000 2.038 197 E HA -0.253 4.105 4.350 0.014 0.000 0.195 197 E C 1.870 178.512 176.600 0.070 0.000 1.000 197 E CA 2.128 58.667 56.400 0.232 0.000 0.803 197 E CB -0.209 29.594 29.700 0.172 0.000 0.750 197 E HN 0.537 nan 8.360 nan 0.000 0.448 198 T N 0.613 115.213 114.554 0.077 0.000 2.788 198 T HA -0.168 4.191 4.350 0.014 0.000 0.268 198 T C 1.371 176.134 174.700 0.105 0.000 1.044 198 T CA 1.281 63.424 62.100 0.072 0.000 1.139 198 T CB -0.455 68.464 68.868 0.086 0.000 0.867 198 T HN 0.271 nan 8.240 nan 0.000 0.454 199 F N 1.839 121.791 119.950 0.002 0.000 2.102 199 F HA 0.010 4.546 4.527 0.013 0.000 0.298 199 F C 1.861 177.672 175.800 0.018 0.000 1.105 199 F CA 1.068 59.063 58.000 -0.008 0.000 1.239 199 F CB -0.558 38.437 39.000 -0.008 0.000 0.991 199 F HN 0.046 nan 8.300 nan 0.000 0.474 200 L N -0.255 120.921 121.223 -0.079 0.000 2.083 200 L HA -0.216 4.132 4.340 0.014 0.000 0.209 200 L C 2.478 179.361 176.870 0.022 0.000 1.083 200 L CA 0.997 55.775 54.840 -0.103 0.000 0.752 200 L CB -0.735 41.336 42.059 0.019 0.000 0.899 200 L HN 0.241 nan 8.230 nan 0.000 0.433 201 L N -0.922 120.309 121.223 0.013 0.000 2.093 201 L HA -0.214 4.134 4.340 0.014 0.000 0.208 201 L C 2.650 179.518 176.870 -0.003 0.000 1.085 201 L CA 1.156 56.023 54.840 0.046 0.000 0.755 201 L CB -0.336 41.692 42.059 -0.052 0.000 0.904 201 L HN 0.350 nan 8.230 nan 0.000 0.435 202 M N -0.130 119.420 119.600 -0.084 0.000 2.086 202 M HA -0.208 4.281 4.480 0.014 0.000 0.261 202 M C 2.372 178.547 176.300 -0.208 0.000 1.067 202 M CA 2.087 57.275 55.300 -0.187 0.000 1.116 202 M CB -0.111 32.194 32.600 -0.492 0.000 1.348 202 M HN 0.227 nan 8.290 nan 0.000 0.407 203 A N 0.974 123.597 122.820 -0.327 0.000 1.877 203 A HA -0.228 4.101 4.320 0.014 0.000 0.216 203 A C 2.275 179.781 177.584 -0.129 0.000 1.186 203 A CA 1.994 53.856 52.037 -0.291 0.000 0.620 203 A CB -0.961 17.753 19.000 -0.477 0.000 0.822 203 A HN 0.678 nan 8.150 nan 0.000 0.443 204 R N -0.309 120.143 120.500 -0.081 0.000 2.083 204 R HA -0.202 4.147 4.340 0.014 0.000 0.237 204 R C 1.398 177.682 176.300 -0.026 0.000 1.137 204 R CA 2.157 58.224 56.100 -0.056 0.000 0.951 204 R CB -0.539 29.724 30.300 -0.062 0.000 0.851 204 R HN 0.461 nan 8.270 nan 0.000 0.434 205 D N 0.511 120.916 120.400 0.008 0.000 2.097 205 D HA -0.122 4.526 4.640 0.014 0.000 0.197 205 D C 1.654 178.011 176.300 0.095 0.000 0.984 205 D CA 1.055 55.089 54.000 0.055 0.000 0.826 205 D CB -0.215 40.645 40.800 0.099 0.000 0.973 205 D HN 0.274 nan 8.370 nan 0.000 0.460 206 E N 0.515 120.776 120.200 0.101 0.000 2.511 206 E HA -0.032 4.327 4.350 0.014 0.000 0.196 206 E C 0.154 176.810 176.600 0.093 0.000 1.066 206 E CA 0.085 56.582 56.400 0.162 0.000 0.871 206 E CB 0.011 29.803 29.700 0.153 0.000 0.863 206 E HN 0.398 nan 8.360 nan 0.000 0.520 207 Q N 0.961 120.782 119.800 0.035 0.000 2.478 207 Q HA -0.130 4.218 4.340 0.014 0.000 0.286 207 Q C -0.847 175.133 176.000 -0.032 0.000 1.299 207 Q CA 0.622 56.424 55.803 -0.002 0.000 0.826 207 Q CB -1.308 27.439 28.738 0.014 0.000 1.199 207 Q HN 0.274 nan 8.270 nan 0.000 0.451 208 D N 0.727 121.095 120.400 -0.054 0.000 2.181 208 D HA 0.190 4.839 4.640 0.014 0.000 0.248 208 D C -0.099 176.155 176.300 -0.076 0.000 1.020 208 D CA -0.466 53.491 54.000 -0.072 0.000 0.891 208 D CB 1.185 41.932 40.800 -0.088 0.000 1.187 208 D HN 0.039 nan 8.370 nan 0.000 0.443 209 D N 1.610 121.976 120.400 -0.057 0.000 2.343 209 D HA 0.060 4.709 4.640 0.014 0.000 0.255 209 D C -1.407 174.882 176.300 -0.019 0.000 1.187 209 D CA -1.879 52.103 54.000 -0.031 0.000 0.875 209 D CB 1.372 42.161 40.800 -0.019 0.000 1.136 209 D HN -0.021 nan 8.370 nan 0.000 0.469 210 P HA -0.140 nan 4.420 nan 0.000 0.219 210 P C 1.401 178.846 177.300 0.240 0.000 1.146 210 P CA 0.817 63.946 63.100 0.048 0.000 0.808 210 P CB 0.323 32.040 31.700 0.027 0.000 0.779 211 L N -1.064 120.237 121.223 0.130 0.000 2.554 211 L HA 0.072 4.421 4.340 0.014 0.000 0.226 211 L C 2.012 178.919 176.870 0.061 0.000 1.137 211 L CA 0.680 55.584 54.840 0.105 0.000 0.863 211 L CB -0.839 41.264 42.059 0.073 0.000 0.985 211 L HN -0.034 nan 8.230 nan 0.000 0.451 212 N N -0.633 118.089 118.700 0.035 0.000 2.415 212 N HA 0.114 4.862 4.740 0.014 0.000 0.176 212 N C 0.187 175.660 175.510 -0.063 0.000 1.042 212 N CA -0.086 52.949 53.050 -0.026 0.000 0.902 212 N CB 0.363 38.811 38.487 -0.065 0.000 0.986 212 N HN 0.176 nan 8.380 nan 0.000 0.447 213 L N 1.784 123.005 121.223 -0.004 0.000 2.367 213 L HA 0.264 4.613 4.340 0.014 0.000 0.275 213 L C 0.081 176.980 176.870 0.049 0.000 1.129 213 L CA 0.118 54.933 54.840 -0.043 0.000 0.839 213 L CB 0.773 42.916 42.059 0.139 0.000 1.133 213 L HN -0.018 nan 8.230 nan 0.000 0.453 214 K N 1.608 122.042 120.400 0.057 0.000 2.295 214 K HA 0.869 5.197 4.320 0.014 0.000 0.239 214 K C 0.007 176.757 176.600 0.249 0.000 0.991 214 K CA -0.632 55.723 56.287 0.113 0.000 0.845 214 K CB 2.401 34.940 32.500 0.065 0.000 1.197 214 K HN 0.769 nan 8.250 nan 0.000 0.441 215 G N 0.003 108.898 108.800 0.158 0.000 2.474 215 G HA2 0.142 4.110 3.960 0.014 0.000 0.234 215 G HA3 0.142 4.110 3.960 0.014 0.000 0.234 215 G C -1.016 173.939 174.900 0.092 0.000 1.204 215 G CA -0.465 44.722 45.100 0.145 0.000 0.939 215 G HN 0.587 nan 8.290 nan 0.000 0.491 216 S N -0.789 114.949 115.700 0.063 0.000 2.655 216 S HA 0.484 4.962 4.470 0.014 0.000 0.265 216 S C 0.964 175.669 174.600 0.176 0.000 1.240 216 S CA -0.263 57.978 58.200 0.069 0.000 0.986 216 S CB 0.761 63.969 63.200 0.015 0.000 0.985 216 S HN 0.458 nan 8.310 nan 0.000 0.562 217 F N -0.069 119.830 119.950 -0.084 0.000 2.408 217 F HA 0.017 4.554 4.527 0.016 0.000 0.300 217 F C 2.337 178.026 175.800 -0.185 0.000 1.090 217 F CA 0.428 58.351 58.000 -0.129 0.000 1.427 217 F CB -0.105 38.823 39.000 -0.120 0.000 1.070 217 F HN 0.739 nan 8.300 nan 0.000 0.549 218 A N -0.435 122.416 122.820 0.052 0.000 2.348 218 A HA 0.444 4.772 4.320 0.014 0.000 0.224 218 A C 1.590 179.182 177.584 0.014 0.000 1.227 218 A CA 0.661 52.687 52.037 -0.019 0.000 0.885 218 A CB -0.393 18.667 19.000 0.100 0.000 0.933 218 A HN 0.432 nan 8.150 nan 0.000 0.506 219 G N -1.409 107.374 108.800 -0.029 0.000 2.132 219 G HA2 0.113 4.081 3.960 0.014 0.000 0.234 219 G HA3 0.113 4.081 3.960 0.014 0.000 0.234 219 G C 0.376 175.269 174.900 -0.012 0.000 0.989 219 G CA 0.239 45.296 45.100 -0.070 0.000 0.676 219 G HN 1.561 nan 8.290 nan 0.000 0.522 220 A N -0.194 122.639 122.820 0.022 0.000 2.388 220 A HA 0.839 5.167 4.320 0.014 0.000 0.257 220 A C 0.378 177.969 177.584 0.011 0.000 1.095 220 A CA 0.366 52.417 52.037 0.024 0.000 0.791 220 A CB 0.412 19.419 19.000 0.010 0.000 1.029 220 A HN 0.624 nan 8.150 nan 0.000 0.489 221 M N 1.676 121.255 119.600 -0.035 0.000 2.535 221 M HA 0.595 5.083 4.480 0.014 0.000 0.314 221 M C 0.667 176.636 176.300 -0.552 0.000 1.153 221 M CA 0.421 55.579 55.300 -0.238 0.000 0.924 221 M CB 2.164 34.587 32.600 -0.296 0.000 1.710 221 M HN 1.444 nan 8.290 nan 0.000 0.451 222 G N 0.513 108.741 108.800 -0.954 0.000 2.697 222 G HA2 -0.294 3.674 3.960 0.014 0.000 0.240 222 G HA3 -0.294 3.674 3.960 0.014 0.000 0.240 222 G C -0.038 174.606 174.900 -0.428 0.000 1.346 222 G CA 0.270 44.756 45.100 -1.023 0.000 0.887 222 G HN 0.802 nan 8.290 nan 0.000 0.569 223 Y N 0.597 120.695 120.300 -0.336 0.000 2.102 223 Y HA -0.063 4.496 4.550 0.016 0.000 0.280 223 Y C 3.075 178.843 175.900 -0.221 0.000 1.178 223 Y CA 2.908 60.880 58.100 -0.214 0.000 1.146 223 Y CB -0.394 37.972 38.460 -0.156 0.000 0.968 223 Y HN 0.708 nan 8.280 nan 0.000 0.504 224 G N -1.612 107.147 108.800 -0.068 0.000 3.042 224 G HA2 0.011 3.979 3.960 0.014 0.000 0.212 224 G HA3 0.011 3.979 3.960 0.014 0.000 0.212 224 G C 0.084 175.080 174.900 0.159 0.000 1.166 224 G CA -0.021 45.083 45.100 0.007 0.000 0.767 224 G HN 0.192 nan 8.290 nan 0.000 0.546 225 Q N -0.761 119.049 119.800 0.015 0.000 2.452 225 Q HA -0.166 4.182 4.340 0.014 0.000 0.318 225 Q C -0.677 175.410 176.000 0.146 0.000 1.386 225 Q CA 0.502 56.325 55.803 0.034 0.000 0.872 225 Q CB -1.978 26.778 28.738 0.030 0.000 1.151 225 Q HN 0.405 nan 8.270 nan 0.000 0.417 226 F N 0.493 120.373 119.950 -0.117 0.000 2.443 226 F HA 0.241 4.776 4.527 0.014 0.000 0.353 226 F C 1.323 177.103 175.800 -0.032 0.000 1.101 226 F CA -0.531 57.422 58.000 -0.079 0.000 1.226 226 F CB 0.574 39.574 39.000 0.001 0.000 1.140 226 F HN 0.124 nan 8.300 nan 0.000 0.557 227 M N 5.766 125.383 119.600 0.030 0.000 2.228 227 M HA 0.166 4.654 4.480 0.014 0.000 0.326 227 M C -1.224 175.148 176.300 0.121 0.000 1.122 227 M CA -2.261 53.070 55.300 0.052 0.000 1.161 227 M CB 0.328 32.937 32.600 0.015 0.000 1.437 227 M HN 0.230 nan 8.290 nan 0.000 0.465 228 P HA -0.148 nan 4.420 nan 0.000 0.216 228 P C 1.355 178.771 177.300 0.194 0.000 1.153 228 P CA 1.860 65.076 63.100 0.194 0.000 0.858 228 P CB 0.000 31.799 31.700 0.165 0.000 0.789 229 S N -1.845 113.895 115.700 0.067 0.000 2.399 229 S HA -0.101 4.377 4.470 0.014 0.000 0.231 229 S C 2.001 176.606 174.600 0.007 0.000 1.022 229 S CA 1.541 59.752 58.200 0.019 0.000 0.983 229 S CB -1.354 61.819 63.200 -0.046 0.000 0.803 229 S HN 0.047 nan 8.310 nan 0.000 0.480 230 S N 0.826 116.539 115.700 0.021 0.000 2.387 230 S HA 0.027 4.505 4.470 0.014 0.000 0.226 230 S C 1.483 176.159 174.600 0.128 0.000 1.026 230 S CA 0.865 59.047 58.200 -0.031 0.000 0.972 230 S CB -0.607 62.297 63.200 -0.492 0.000 0.814 230 S HN 0.745 nan 8.310 nan 0.000 0.477 231 Y N 2.730 123.156 120.300 0.211 0.000 2.128 231 Y HA -0.149 4.409 4.550 0.013 0.000 0.284 231 Y C 2.260 178.262 175.900 0.170 0.000 1.154 231 Y CA 2.000 60.303 58.100 0.339 0.000 1.149 231 Y CB -0.274 38.344 38.460 0.264 0.000 0.976 231 Y HN 0.070 nan 8.280 nan 0.000 0.505 232 K N -0.002 120.433 120.400 0.059 0.000 2.057 232 K HA -0.217 4.112 4.320 0.014 0.000 0.207 232 K C 1.943 178.403 176.600 -0.234 0.000 1.049 232 K CA 2.100 58.323 56.287 -0.107 0.000 0.931 232 K CB -0.152 32.380 32.500 0.053 0.000 0.714 232 K HN 0.552 nan 8.250 nan 0.000 0.440 233 Q N -1.564 118.035 119.800 -0.336 0.000 2.302 233 Q HA -0.046 4.302 4.340 0.014 0.000 0.202 233 Q C 0.703 176.272 176.000 -0.718 0.000 0.936 233 Q CA 0.844 56.259 55.803 -0.647 0.000 0.886 233 Q CB 0.405 28.494 28.738 -1.081 0.000 0.986 233 Q HN 0.398 nan 8.270 nan 0.000 0.487 234 Y N -1.253 119.062 120.300 0.025 0.000 2.425 234 Y HA 0.420 4.978 4.550 0.013 0.000 0.261 234 Y C 0.487 176.521 175.900 0.223 0.000 1.084 234 Y CA -0.675 57.498 58.100 0.121 0.000 1.248 234 Y CB 0.295 38.869 38.460 0.190 0.000 1.270 234 Y HN -0.108 nan 8.280 nan 0.000 0.524 235 A N 1.884 124.918 122.820 0.357 0.000 2.462 235 A HA 0.531 4.860 4.320 0.014 0.000 0.243 235 A C 0.080 177.703 177.584 0.066 0.000 1.076 235 A CA 0.032 52.201 52.037 0.219 0.000 0.773 235 A CB -0.122 18.964 19.000 0.145 0.000 1.010 235 A HN 0.250 nan 8.150 nan 0.000 0.493 236 V N -0.197 119.766 119.914 0.082 0.000 2.914 236 V HA 0.596 4.725 4.120 0.014 0.000 0.314 236 V C -0.386 175.803 176.094 0.158 0.000 1.084 236 V CA -0.844 61.530 62.300 0.124 0.000 0.963 236 V CB 2.002 33.949 31.823 0.207 0.000 1.025 236 V HN 0.768 nan 8.190 nan 0.000 0.432 237 D N 1.664 122.164 120.400 0.166 0.000 2.619 237 D HA 0.194 4.843 4.640 0.014 0.000 0.224 237 D C 0.524 176.960 176.300 0.226 0.000 1.133 237 D CA -0.344 53.757 54.000 0.169 0.000 1.017 237 D CB -0.105 40.764 40.800 0.116 0.000 1.077 237 D HN 0.514 nan 8.370 nan 0.000 0.503 238 F N 1.467 121.455 119.950 0.064 0.000 2.365 238 F HA -0.105 4.430 4.527 0.013 0.000 0.300 238 F C 2.435 178.265 175.800 0.050 0.000 1.090 238 F CA 1.189 59.230 58.000 0.068 0.000 1.408 238 F CB -0.121 38.919 39.000 0.066 0.000 1.060 238 F HN 0.368 nan 8.300 nan 0.000 0.534 239 S N -0.740 115.024 115.700 0.108 0.000 2.461 239 S HA 0.152 4.631 4.470 0.014 0.000 0.228 239 S C 1.858 176.458 174.600 0.001 0.000 1.005 239 S CA 0.638 58.856 58.200 0.031 0.000 0.942 239 S CB -0.565 62.679 63.200 0.073 0.000 0.776 239 S HN 0.689 nan 8.310 nan 0.000 0.514 240 G N 2.434 111.248 108.800 0.023 0.000 2.147 240 G HA2 -0.256 3.712 3.960 0.014 0.000 0.244 240 G HA3 -0.256 3.712 3.960 0.014 0.000 0.244 240 G C 0.251 175.174 174.900 0.038 0.000 1.005 240 G CA 0.440 45.548 45.100 0.013 0.000 0.713 240 G HN 0.768 nan 8.290 nan 0.000 0.515 241 D N -0.419 120.027 120.400 0.077 0.000 2.339 241 D HA 0.353 5.002 4.640 0.014 0.000 0.217 241 D C 1.794 178.172 176.300 0.129 0.000 1.050 241 D CA 0.589 54.656 54.000 0.111 0.000 0.856 241 D CB -0.456 40.430 40.800 0.144 0.000 0.922 241 D HN 1.548 nan 8.370 nan 0.000 0.518 242 G N -0.100 108.730 108.800 0.049 0.000 2.195 242 G HA2 -0.218 3.750 3.960 0.014 0.000 0.246 242 G HA3 -0.218 3.750 3.960 0.014 0.000 0.246 242 G C 0.009 174.748 174.900 -0.269 0.000 0.984 242 G CA 0.017 45.062 45.100 -0.093 0.000 0.633 242 G HN 0.562 nan 8.290 nan 0.000 0.525 243 H N -0.502 118.619 119.070 0.085 0.000 2.538 243 H HA 0.521 5.086 4.556 0.014 0.000 0.353 243 H C -0.176 175.238 175.328 0.142 0.000 1.109 243 H CA -0.682 55.433 56.048 0.112 0.000 1.192 243 H CB 1.685 31.510 29.762 0.105 0.000 1.555 243 H HN 0.147 nan 8.280 nan 0.000 0.518 244 I N 3.153 123.896 120.570 0.288 0.000 2.291 244 I HA 0.017 4.195 4.170 0.014 0.000 0.290 244 I C 0.285 176.614 176.117 0.354 0.000 1.050 244 I CA -0.239 61.234 61.300 0.288 0.000 1.245 244 I CB 0.193 38.351 38.000 0.264 0.000 1.405 244 I HN 0.321 nan 8.210 nan 0.000 0.478 245 N N 7.052 125.923 118.700 0.285 0.000 2.479 245 N HA 0.313 5.062 4.740 0.014 0.000 0.261 245 N C 0.485 176.146 175.510 0.251 0.000 0.979 245 N CA -0.440 52.801 53.050 0.318 0.000 0.930 245 N CB 1.402 40.060 38.487 0.285 0.000 1.172 245 N HN 0.525 nan 8.380 nan 0.000 0.499 246 L N 1.491 122.840 121.223 0.209 0.000 2.353 246 L HA 0.006 4.354 4.340 0.014 0.000 0.220 246 L C 1.107 177.860 176.870 -0.196 0.000 1.133 246 L CA 0.721 55.474 54.840 -0.146 0.000 0.798 246 L CB -0.055 41.739 42.059 -0.442 0.000 0.922 246 L HN 0.573 nan 8.230 nan 0.000 0.445 247 W N -0.328 121.072 121.300 0.168 0.000 3.353 247 W HA 0.095 4.760 4.660 0.008 0.000 0.304 247 W C 0.493 177.193 176.519 0.300 0.000 1.273 247 W CA -0.415 57.079 57.345 0.250 0.000 1.773 247 W CB 0.115 29.668 29.460 0.154 0.000 1.095 247 W HN 0.030 nan 8.180 nan 0.000 0.676 248 D N 1.705 122.281 120.400 0.294 0.000 2.329 248 D HA 0.099 4.747 4.640 0.014 0.000 0.232 248 D C -1.148 175.058 176.300 -0.157 0.000 1.088 248 D CA -2.329 51.742 54.000 0.118 0.000 0.835 248 D CB 2.054 42.926 40.800 0.120 0.000 1.078 248 D HN -0.144 nan 8.370 nan 0.000 0.495 249 P HA -0.178 nan 4.420 nan 0.000 0.217 249 P C 1.541 178.502 177.300 -0.565 0.000 1.148 249 P CA 0.631 63.133 63.100 -0.997 0.000 0.828 249 P CB 0.510 31.351 31.700 -1.432 0.000 0.783 250 V N 0.938 120.655 119.914 -0.328 0.000 2.307 250 V HA -0.200 3.929 4.120 0.014 0.000 0.245 250 V C 2.265 178.397 176.094 0.064 0.000 1.045 250 V CA 2.362 64.620 62.300 -0.071 0.000 1.024 250 V CB -1.414 30.433 31.823 0.040 0.000 0.651 250 V HN 0.037 nan 8.190 nan 0.000 0.449 251 D N 0.501 120.923 120.400 0.037 0.000 2.117 251 D HA -0.112 4.537 4.640 0.014 0.000 0.197 251 D C 2.212 178.468 176.300 -0.074 0.000 0.987 251 D CA 1.640 55.681 54.000 0.069 0.000 0.829 251 D CB -0.408 40.436 40.800 0.074 0.000 0.961 251 D HN 0.410 nan 8.370 nan 0.000 0.460 252 A N 0.341 123.063 122.820 -0.164 0.000 1.902 252 A HA -0.147 4.182 4.320 0.014 0.000 0.217 252 A C 2.331 179.761 177.584 -0.257 0.000 1.181 252 A CA 0.924 52.800 52.037 -0.268 0.000 0.623 252 A CB -0.732 18.140 19.000 -0.213 0.000 0.818 252 A HN 0.200 nan 8.150 nan 0.000 0.443 253 I N -0.355 120.095 120.570 -0.200 0.000 2.127 253 I HA -0.234 3.944 4.170 0.014 0.000 0.241 253 I C 2.714 178.622 176.117 -0.348 0.000 1.075 253 I CA 1.409 62.593 61.300 -0.195 0.000 1.334 253 I CB -0.530 37.406 38.000 -0.106 0.000 1.040 253 I HN 0.394 nan 8.210 nan 0.000 0.405 254 G N -0.604 107.895 108.800 -0.501 0.000 2.422 254 G HA2 -0.206 3.762 3.960 0.014 0.000 0.218 254 G HA3 -0.206 3.762 3.960 0.014 0.000 0.218 254 G C 1.744 176.325 174.900 -0.532 0.000 1.146 254 G CA 0.933 45.434 45.100 -0.998 0.000 0.769 254 G HN 0.371 nan 8.290 nan 0.000 0.547 255 S N -0.041 115.480 115.700 -0.299 0.000 2.383 255 S HA -0.084 4.394 4.470 0.014 0.000 0.227 255 S C 2.472 177.092 174.600 0.035 0.000 1.026 255 S CA 1.034 59.146 58.200 -0.147 0.000 0.981 255 S CB -0.169 62.830 63.200 -0.335 0.000 0.818 255 S HN 0.181 nan 8.310 nan 0.000 0.472 256 V N 1.940 121.803 119.914 -0.086 0.000 2.358 256 V HA -0.157 3.971 4.120 0.014 0.000 0.246 256 V C 2.625 178.740 176.094 0.036 0.000 1.047 256 V CA 1.616 63.976 62.300 0.100 0.000 1.035 256 V CB -1.133 30.623 31.823 -0.111 0.000 0.658 256 V HN 0.531 nan 8.190 nan 0.000 0.452 257 A N 0.448 123.116 122.820 -0.254 0.000 1.902 257 A HA -0.269 4.059 4.320 0.014 0.000 0.217 257 A C 2.075 179.390 177.584 -0.448 0.000 1.181 257 A CA 2.251 54.081 52.037 -0.345 0.000 0.623 257 A CB -0.800 17.985 19.000 -0.357 0.000 0.818 257 A HN 0.595 nan 8.150 nan 0.000 0.443 258 N N -1.467 116.767 118.700 -0.777 0.000 2.120 258 N HA -0.205 4.543 4.740 0.014 0.000 0.188 258 N C 1.571 177.031 175.510 -0.083 0.000 1.024 258 N CA 1.864 54.496 53.050 -0.697 0.000 0.852 258 N CB -0.504 37.691 38.487 -0.486 0.000 1.003 258 N HN 0.526 nan 8.380 nan 0.000 0.424 259 Y N -0.191 120.079 120.300 -0.051 0.000 2.128 259 Y HA -0.169 4.391 4.550 0.016 0.000 0.284 259 Y C 1.715 177.607 175.900 -0.013 0.000 1.154 259 Y CA 1.712 59.718 58.100 -0.156 0.000 1.149 259 Y CB -0.619 37.843 38.460 0.004 0.000 0.976 259 Y HN 0.046 nan 8.280 nan 0.000 0.505 260 F N 0.698 120.760 119.950 0.186 0.000 2.102 260 F HA -0.151 4.384 4.527 0.014 0.000 0.298 260 F C 2.602 178.504 175.800 0.170 0.000 1.105 260 F CA 2.138 60.233 58.000 0.158 0.000 1.239 260 F CB -0.695 38.271 39.000 -0.058 0.000 0.991 260 F HN -0.021 nan 8.300 nan 0.000 0.474 261 K N 0.299 120.867 120.400 0.280 0.000 2.057 261 K HA -0.151 4.177 4.320 0.014 0.000 0.207 261 K C 2.198 178.881 176.600 0.138 0.000 1.049 261 K CA 1.237 57.681 56.287 0.262 0.000 0.931 261 K CB -0.303 32.364 32.500 0.279 0.000 0.714 261 K HN 0.187 nan 8.250 nan 0.000 0.440 262 A N 0.366 123.201 122.820 0.025 0.000 1.972 262 A HA -0.153 4.175 4.320 0.014 0.000 0.219 262 A C 1.148 178.573 177.584 -0.264 0.000 1.169 262 A CA 1.516 53.492 52.037 -0.101 0.000 0.635 262 A CB -0.691 18.228 19.000 -0.136 0.000 0.810 262 A HN 0.489 nan 8.150 nan 0.000 0.446 263 H N -1.410 117.527 119.070 -0.221 0.000 2.555 263 H HA 0.371 4.935 4.556 0.014 0.000 0.283 263 H C 1.390 176.696 175.328 -0.038 0.000 1.037 263 H CA 0.625 56.545 56.048 -0.213 0.000 1.169 263 H CB 0.014 29.530 29.762 -0.410 0.000 1.375 263 H HN 0.605 nan 8.280 nan 0.000 0.582 264 G N -0.429 108.432 108.800 0.101 0.000 2.141 264 G HA2 -0.266 3.702 3.960 0.014 0.000 0.231 264 G HA3 -0.266 3.702 3.960 0.014 0.000 0.231 264 G C 0.111 175.122 174.900 0.185 0.000 0.984 264 G CA -0.167 45.007 45.100 0.125 0.000 0.660 264 G HN 0.480 nan 8.290 nan 0.000 0.525 265 W N 1.480 122.847 121.300 0.112 0.000 2.417 265 W HA 0.367 5.036 4.660 0.016 0.000 0.332 265 W C -0.239 176.360 176.519 0.134 0.000 1.413 265 W CA 0.471 57.913 57.345 0.162 0.000 1.299 265 W CB 0.627 30.250 29.460 0.272 0.000 1.304 265 W HN 0.123 nan 8.180 nan 0.000 0.565 266 V N 8.265 127.946 119.914 -0.389 0.000 2.348 266 V HA 0.039 4.167 4.120 0.014 0.000 0.270 266 V C 0.630 176.587 176.094 -0.228 0.000 1.037 266 V CA -0.739 61.436 62.300 -0.209 0.000 0.872 266 V CB 0.997 32.726 31.823 -0.156 0.000 1.002 266 V HN 0.392 nan 8.190 nan 0.000 0.464 267 K N 3.872 124.318 120.400 0.077 0.000 2.472 267 K HA 0.258 4.586 4.320 0.014 0.000 0.280 267 K C 1.298 178.025 176.600 0.212 0.000 1.028 267 K CA 1.155 57.579 56.287 0.229 0.000 1.045 267 K CB -0.030 32.512 32.500 0.071 0.000 0.902 267 K HN 1.060 nan 8.250 nan 0.000 0.478 268 G N 2.994 112.023 108.800 0.382 0.000 2.205 268 G HA2 -0.279 3.689 3.960 0.014 0.000 0.261 268 G HA3 -0.279 3.689 3.960 0.014 0.000 0.261 268 G C 0.016 175.017 174.900 0.169 0.000 0.980 268 G CA 0.385 45.672 45.100 0.312 0.000 0.632 268 G HN 0.766 nan 8.290 nan 0.000 0.533 269 D N 0.908 121.341 120.400 0.054 0.000 2.339 269 D HA 0.415 5.064 4.640 0.014 0.000 0.245 269 D C 0.925 177.217 176.300 -0.014 0.000 1.115 269 D CA -0.103 53.904 54.000 0.012 0.000 0.917 269 D CB 0.389 41.143 40.800 -0.077 0.000 1.192 269 D HN 0.432 nan 8.370 nan 0.000 0.428 270 Q N 1.240 121.065 119.800 0.041 0.000 2.392 270 Q HA 0.094 4.443 4.340 0.014 0.000 0.262 270 Q C 0.949 176.862 176.000 -0.146 0.000 1.003 270 Q CA -0.484 55.331 55.803 0.020 0.000 0.888 270 Q CB 1.592 30.375 28.738 0.076 0.000 1.260 270 Q HN 0.333 nan 8.270 nan 0.000 0.435 271 V N 1.004 120.770 119.914 -0.247 0.000 2.331 271 V HA 0.071 4.200 4.120 0.014 0.000 0.242 271 V C 0.337 176.239 176.094 -0.320 0.000 1.034 271 V CA 1.607 63.611 62.300 -0.492 0.000 1.027 271 V CB 0.010 31.099 31.823 -1.224 0.000 0.667 271 V HN 0.848 nan 8.190 nan 0.000 0.457 272 A N -1.143 121.537 122.820 -0.235 0.000 2.604 272 A HA 0.701 5.029 4.320 0.014 0.000 0.295 272 A C -1.610 176.300 177.584 0.545 0.000 1.067 272 A CA -0.338 51.781 52.037 0.137 0.000 0.683 272 A CB 1.912 20.931 19.000 0.031 0.000 1.281 272 A HN -0.015 nan 8.150 nan 0.000 0.407 273 V N 2.580 122.808 119.914 0.524 0.000 2.531 273 V HA 0.448 4.576 4.120 0.014 0.000 0.301 273 V C 0.214 176.504 176.094 0.326 0.000 1.034 273 V CA -0.377 62.162 62.300 0.398 0.000 0.865 273 V CB 1.704 33.617 31.823 0.149 0.000 0.995 273 V HN 0.998 nan 8.190 nan 0.000 0.424 274 M N 4.094 123.585 119.600 -0.182 0.000 2.245 274 M HA 0.527 5.015 4.480 0.014 0.000 0.344 274 M C 0.293 176.489 176.300 -0.172 0.000 1.170 274 M CA 0.118 54.978 55.300 -0.735 0.000 1.135 274 M CB 0.825 32.669 32.600 -1.260 0.000 1.574 274 M HN 0.834 nan 8.290 nan 0.000 0.452 275 A N 4.441 127.210 122.820 -0.085 0.000 2.306 275 A HA 0.584 4.913 4.320 0.014 0.000 0.330 275 A C -0.770 176.821 177.584 0.012 0.000 1.146 275 A CA -0.890 51.216 52.037 0.114 0.000 0.827 275 A CB 0.623 19.681 19.000 0.096 0.000 1.178 275 A HN 0.863 nan 8.150 nan 0.000 0.490 276 N N 0.129 118.855 118.700 0.044 0.000 2.456 276 N HA 0.644 5.392 4.740 0.014 0.000 0.288 276 N C 0.307 175.824 175.510 0.011 0.000 1.059 276 N CA 1.116 54.175 53.050 0.014 0.000 0.946 276 N CB 1.530 40.024 38.487 0.012 0.000 1.150 276 N HN 1.409 nan 8.380 nan 0.000 0.479 277 G N 0.853 109.655 108.800 0.004 0.000 2.525 277 G HA2 -0.088 3.880 3.960 0.014 0.000 0.685 277 G HA3 -0.088 3.880 3.960 0.014 0.000 0.685 277 G C -1.729 173.131 174.900 -0.067 0.000 1.290 277 G CA -0.814 44.265 45.100 -0.036 0.000 0.915 277 G HN 0.424 nan 8.290 nan 0.000 0.548 278 Q N -0.984 118.715 119.800 -0.167 0.000 2.375 278 Q HA 0.724 5.072 4.340 0.014 0.000 0.271 278 Q C -0.145 175.508 176.000 -0.578 0.000 1.074 278 Q CA -0.261 55.345 55.803 -0.328 0.000 0.808 278 Q CB 2.172 30.889 28.738 -0.035 0.000 1.327 278 Q HN 1.842 nan 8.270 nan 0.000 0.441 279 A N 2.678 124.828 122.820 -1.115 0.000 3.317 279 A HA 0.374 4.703 4.320 0.014 0.000 0.307 279 A C -1.703 175.616 177.584 -0.443 0.000 1.003 279 A CA -0.965 50.642 52.037 -0.718 0.000 0.882 279 A CB 0.401 18.943 19.000 -0.763 0.000 1.136 279 A HN 0.403 nan 8.150 nan 0.000 0.488 280 P HA -0.096 nan 4.420 nan 0.000 0.221 280 P C 1.455 178.720 177.300 -0.058 0.000 1.150 280 P CA 1.715 64.793 63.100 -0.038 0.000 0.800 280 P CB 0.107 31.813 31.700 0.010 0.000 0.787 281 G N -0.243 108.499 108.800 -0.096 0.000 2.598 281 G HA2 0.040 4.008 3.960 0.014 0.000 0.215 281 G HA3 0.040 4.008 3.960 0.014 0.000 0.215 281 G C 0.704 175.557 174.900 -0.079 0.000 1.131 281 G CA 0.028 45.083 45.100 -0.075 0.000 0.785 281 G HN 0.226 nan 8.290 nan 0.000 0.539 282 L N 1.007 122.155 121.223 -0.124 0.000 2.295 282 L HA 0.359 4.707 4.340 0.014 0.000 0.285 282 L C -2.289 174.573 176.870 -0.014 0.000 1.035 282 L CA -2.093 52.675 54.840 -0.121 0.000 0.806 282 L CB 1.971 43.790 42.059 -0.400 0.000 1.214 282 L HN -0.152 nan 8.230 nan 0.000 0.426 283 P HA 0.090 nan 4.420 nan 0.000 0.268 283 P C -1.347 176.031 177.300 0.130 0.000 1.205 283 P CA -0.183 62.966 63.100 0.082 0.000 0.771 283 P CB 0.452 32.201 31.700 0.081 0.000 0.858 284 N N 0.382 119.118 118.700 0.060 0.000 2.545 284 N HA 0.829 5.577 4.740 0.014 0.000 0.289 284 N C -0.588 174.923 175.510 0.002 0.000 1.279 284 N CA -0.836 52.253 53.050 0.065 0.000 0.824 284 N CB 1.592 40.103 38.487 0.040 0.000 1.395 284 N HN 0.607 nan 8.380 nan 0.000 0.526 285 G N -1.849 106.953 108.800 0.003 0.000 2.317 285 G HA2 0.069 4.037 3.960 0.014 0.000 0.445 285 G HA3 0.069 4.037 3.960 0.014 0.000 0.445 285 G C -0.218 174.681 174.900 -0.000 0.000 1.486 285 G CA -0.483 44.598 45.100 -0.032 0.000 0.991 285 G HN 0.873 nan 8.290 nan 0.000 0.660 286 F N -0.207 119.798 119.950 0.093 0.000 2.307 286 F HA 0.132 4.668 4.527 0.015 0.000 0.301 286 F C 1.901 177.814 175.800 0.187 0.000 1.076 286 F CA 1.522 59.644 58.000 0.202 0.000 1.383 286 F CB -0.106 39.092 39.000 0.331 0.000 1.055 286 F HN 0.374 nan 8.300 nan 0.000 0.526 287 K N 0.697 120.795 120.400 -0.503 0.000 2.426 287 K HA 0.061 4.390 4.320 0.014 0.000 0.193 287 K C 0.934 177.388 176.600 -0.245 0.000 1.028 287 K CA 0.639 56.708 56.287 -0.364 0.000 1.047 287 K CB -0.156 32.035 32.500 -0.515 0.000 0.821 287 K HN 0.462 nan 8.250 nan 0.000 0.513 288 T N -0.001 114.440 114.554 -0.189 0.000 2.813 288 T HA 0.193 4.552 4.350 0.014 0.000 0.297 288 T C -0.199 174.342 174.700 -0.265 0.000 1.036 288 T CA -0.577 61.392 62.100 -0.219 0.000 1.044 288 T CB 1.284 70.112 68.868 -0.066 0.000 0.993 288 T HN 0.004 nan 8.240 nan 0.000 0.535 289 K N 0.899 120.986 120.400 -0.521 0.000 2.571 289 K HA 0.480 4.808 4.320 0.014 0.000 0.252 289 K C -2.251 173.965 176.600 -0.641 0.000 0.956 289 K CA -0.767 55.278 56.287 -0.403 0.000 0.822 289 K CB 1.294 33.628 32.500 -0.277 0.000 1.286 289 K HN 0.766 nan 8.250 nan 0.000 0.439 290 Y N 0.367 120.650 120.300 -0.029 0.000 2.562 290 Y HA 0.310 4.868 4.550 0.013 0.000 0.345 290 Y C -0.014 175.891 175.900 0.009 0.000 1.045 290 Y CA -0.913 57.176 58.100 -0.018 0.000 1.028 290 Y CB 2.251 40.694 38.460 -0.029 0.000 1.297 290 Y HN 0.621 nan 8.280 nan 0.000 0.463 291 S N 1.478 117.284 115.700 0.176 0.000 2.592 291 S HA 0.242 4.721 4.470 0.014 0.000 0.271 291 S C 0.917 175.607 174.600 0.150 0.000 1.326 291 S CA -0.660 57.614 58.200 0.124 0.000 1.024 291 S CB 0.618 63.867 63.200 0.081 0.000 0.921 291 S HN 0.556 nan 8.310 nan 0.000 0.527 292 I N 1.794 122.452 120.570 0.146 0.000 2.264 292 I HA -0.139 4.039 4.170 0.014 0.000 0.248 292 I C 2.764 178.957 176.117 0.127 0.000 1.111 292 I CA 1.554 62.961 61.300 0.178 0.000 1.382 292 I CB -2.052 36.024 38.000 0.127 0.000 1.060 292 I HN 0.916 nan 8.210 nan 0.000 0.418 293 S N 0.441 116.191 115.700 0.083 0.000 2.370 293 S HA -0.240 4.238 4.470 0.014 0.000 0.226 293 S C 1.963 176.587 174.600 0.040 0.000 1.033 293 S CA 1.515 59.747 58.200 0.053 0.000 1.011 293 S CB -0.080 63.144 63.200 0.040 0.000 0.852 293 S HN 0.540 nan 8.310 nan 0.000 0.457 294 Q N 0.108 119.938 119.800 0.050 0.000 2.167 294 Q HA 0.038 4.386 4.340 0.014 0.000 0.202 294 Q C 2.277 178.245 176.000 -0.053 0.000 0.970 294 Q CA 1.331 57.146 55.803 0.019 0.000 0.855 294 Q CB -0.237 28.549 28.738 0.080 0.000 0.911 294 Q HN 0.526 nan 8.270 nan 0.000 0.438 295 L N -0.051 121.150 121.223 -0.036 0.000 2.109 295 L HA -0.125 4.224 4.340 0.014 0.000 0.207 295 L C 2.477 179.304 176.870 -0.073 0.000 1.086 295 L CA 0.807 55.571 54.840 -0.126 0.000 0.760 295 L CB -0.526 41.472 42.059 -0.101 0.000 0.910 295 L HN 0.205 nan 8.230 nan 0.000 0.437 296 A N 0.211 123.042 122.820 0.018 0.000 1.877 296 A HA -0.156 4.172 4.320 0.014 0.000 0.216 296 A C 2.527 180.095 177.584 -0.026 0.000 1.186 296 A CA 1.620 53.669 52.037 0.020 0.000 0.620 296 A CB -0.725 18.300 19.000 0.041 0.000 0.822 296 A HN 0.376 nan 8.150 nan 0.000 0.443 297 A N -0.296 122.505 122.820 -0.031 0.000 2.024 297 A HA 0.159 4.487 4.320 0.014 0.000 0.220 297 A C 2.250 179.789 177.584 -0.075 0.000 1.164 297 A CA 1.875 53.886 52.037 -0.043 0.000 0.643 297 A CB -0.742 18.238 19.000 -0.033 0.000 0.806 297 A HN 1.112 nan 8.150 nan 0.000 0.451 298 A N -1.905 120.844 122.820 -0.118 0.000 2.238 298 A HA 0.413 4.742 4.320 0.014 0.000 0.208 298 A C 1.642 179.124 177.584 -0.168 0.000 1.177 298 A CA 1.185 53.121 52.037 -0.169 0.000 0.804 298 A CB -0.791 18.051 19.000 -0.262 0.000 0.823 298 A HN 1.891 nan 8.150 nan 0.000 0.482 299 G N -1.364 107.363 108.800 -0.122 0.000 2.131 299 G HA2 -0.140 3.828 3.960 0.014 0.000 0.201 299 G HA3 -0.140 3.828 3.960 0.014 0.000 0.201 299 G C -0.170 174.667 174.900 -0.104 0.000 1.000 299 G CA 0.075 45.113 45.100 -0.103 0.000 0.680 299 G HN 0.388 nan 8.290 nan 0.000 0.514 300 L N 0.795 121.963 121.223 -0.091 0.000 2.330 300 L HA 0.883 5.232 4.340 0.014 0.000 0.271 300 L C 0.522 177.451 176.870 0.099 0.000 1.013 300 L CA -0.424 54.391 54.840 -0.042 0.000 0.816 300 L CB 2.256 44.219 42.059 -0.159 0.000 1.287 300 L HN 0.377 nan 8.230 nan 0.000 0.435 301 T N -0.913 113.735 114.554 0.157 0.000 2.952 301 T HA 0.520 4.879 4.350 0.014 0.000 0.305 301 T C -2.954 171.851 174.700 0.175 0.000 1.064 301 T CA -1.901 60.284 62.100 0.141 0.000 1.008 301 T CB 2.130 71.027 68.868 0.049 0.000 1.078 301 T HN 0.270 nan 8.240 nan 0.000 0.459 302 P HA 0.277 nan 4.420 nan 0.000 0.280 302 P C 0.237 177.504 177.300 -0.055 0.000 1.244 302 P CA -0.337 62.677 63.100 -0.143 0.000 0.784 302 P CB 1.297 32.683 31.700 -0.523 0.000 0.913 303 Q N 0.464 120.247 119.800 -0.028 0.000 2.297 303 Q HA -0.051 4.298 4.340 0.014 0.000 0.204 303 Q C 0.552 176.539 176.000 -0.021 0.000 0.962 303 Q CA 1.059 56.845 55.803 -0.029 0.000 0.879 303 Q CB 0.216 28.923 28.738 -0.051 0.000 0.947 303 Q HN 0.535 nan 8.270 nan 0.000 0.462 304 Q N -0.143 119.642 119.800 -0.025 0.000 2.413 304 Q HA 0.409 4.757 4.340 0.014 0.000 0.276 304 Q C -2.578 173.403 176.000 -0.033 0.000 1.099 304 Q CA -2.313 53.488 55.803 -0.002 0.000 0.814 304 Q CB 1.601 30.366 28.738 0.044 0.000 1.379 304 Q HN -0.091 nan 8.270 nan 0.000 0.436 305 P HA 0.097 nan 4.420 nan 0.000 0.268 305 P C 0.271 177.563 177.300 -0.013 0.000 1.204 305 P CA 0.188 63.275 63.100 -0.022 0.000 0.768 305 P CB 0.524 32.225 31.700 0.002 0.000 0.842 306 L N 1.802 123.002 121.223 -0.037 0.000 2.591 306 L HA 0.143 4.491 4.340 0.014 0.000 0.228 306 L C 1.664 178.606 176.870 0.120 0.000 1.133 306 L CA 0.514 55.365 54.840 0.018 0.000 0.880 306 L CB -0.979 41.037 42.059 -0.072 0.000 1.033 306 L HN 0.711 nan 8.230 nan 0.000 0.450 307 G N 1.434 110.263 108.800 0.048 0.000 2.591 307 G HA2 -0.430 3.538 3.960 0.014 0.000 0.298 307 G HA3 -0.430 3.538 3.960 0.014 0.000 0.298 307 G C 0.482 175.361 174.900 -0.034 0.000 1.195 307 G CA 0.771 45.877 45.100 0.010 0.000 0.989 307 G HN 0.455 nan 8.290 nan 0.000 0.551 308 N N 0.699 119.320 118.700 -0.131 0.000 2.412 308 N HA 0.098 4.847 4.740 0.014 0.000 0.184 308 N C 0.274 175.689 175.510 -0.159 0.000 1.101 308 N CA -0.010 52.951 53.050 -0.148 0.000 0.881 308 N CB 0.023 38.407 38.487 -0.171 0.000 0.969 308 N HN 0.506 nan 8.380 nan 0.000 0.459 309 H N 1.202 120.266 119.070 -0.009 0.000 3.004 309 H HA 0.017 4.582 4.556 0.014 0.000 0.316 309 H C 0.658 175.990 175.328 0.006 0.000 1.014 309 H CA 0.613 56.660 56.048 -0.001 0.000 1.454 309 H CB 0.910 30.673 29.762 0.002 0.000 1.472 309 H HN 0.265 nan 8.280 nan 0.000 0.571 310 Q N 2.047 121.918 119.800 0.118 0.000 2.281 310 Q HA 0.055 4.403 4.340 0.014 0.000 0.215 310 Q C 0.449 176.508 176.000 0.098 0.000 0.867 310 Q CA 0.275 56.127 55.803 0.082 0.000 0.940 310 Q CB 1.081 29.845 28.738 0.042 0.000 1.111 310 Q HN 0.779 nan 8.270 nan 0.000 0.513 311 Q N -1.252 118.619 119.800 0.119 0.000 2.553 311 Q HA 0.852 5.201 4.340 0.014 0.000 0.293 311 Q C -1.400 174.676 176.000 0.127 0.000 1.038 311 Q CA -1.153 54.717 55.803 0.112 0.000 0.777 311 Q CB 2.188 30.960 28.738 0.056 0.000 1.487 311 Q HN -0.064 nan 8.270 nan 0.000 0.426 312 A N 0.536 123.434 122.820 0.129 0.000 2.567 312 A HA 0.641 4.969 4.320 0.014 0.000 0.291 312 A C -1.054 176.600 177.584 0.117 0.000 1.048 312 A CA -0.275 51.837 52.037 0.125 0.000 0.661 312 A CB 1.185 20.323 19.000 0.230 0.000 1.288 312 A HN 1.006 nan 8.150 nan 0.000 0.424 313 S N -0.179 115.574 115.700 0.088 0.000 2.632 313 S HA 0.655 5.133 4.470 0.014 0.000 0.271 313 S C -0.368 174.302 174.600 0.117 0.000 1.260 313 S CA -0.445 57.809 58.200 0.090 0.000 1.010 313 S CB 1.202 64.452 63.200 0.082 0.000 0.965 313 S HN 1.776 nan 8.310 nan 0.000 0.534 314 L N 2.594 123.920 121.223 0.171 0.000 2.262 314 L HA 0.532 4.880 4.340 0.014 0.000 0.288 314 L C -1.057 175.859 176.870 0.077 0.000 1.035 314 L CA -0.532 54.372 54.840 0.106 0.000 0.820 314 L CB 0.028 42.151 42.059 0.107 0.000 1.204 314 L HN 0.739 nan 8.230 nan 0.000 0.424 315 L N 5.188 126.432 121.223 0.035 0.000 2.334 315 L HA 0.637 4.985 4.340 0.014 0.000 0.275 315 L C 0.052 176.904 176.870 -0.031 0.000 1.036 315 L CA -0.677 54.137 54.840 -0.044 0.000 0.807 315 L CB 1.460 43.379 42.059 -0.233 0.000 1.231 315 L HN 0.581 nan 8.230 nan 0.000 0.438 316 R N 3.042 123.461 120.500 -0.136 0.000 2.514 316 R HA 0.591 4.939 4.340 0.014 0.000 0.296 316 R C -1.755 174.473 176.300 -0.119 0.000 1.012 316 R CA -0.561 55.359 56.100 -0.301 0.000 0.897 316 R CB 1.365 31.352 30.300 -0.521 0.000 1.184 316 R HN 0.606 nan 8.270 nan 0.000 0.440 317 L N 3.156 124.369 121.223 -0.017 0.000 2.307 317 L HA 0.312 4.661 4.340 0.014 0.000 0.284 317 L C -0.289 176.748 176.870 0.278 0.000 1.023 317 L CA -0.891 54.005 54.840 0.094 0.000 0.810 317 L CB 1.761 43.748 42.059 -0.120 0.000 1.231 317 L HN 0.546 nan 8.230 nan 0.000 0.423 318 D N 2.990 123.621 120.400 0.386 0.000 2.402 318 D HA 0.110 4.759 4.640 0.014 0.000 0.235 318 D C 0.541 176.995 176.300 0.256 0.000 1.226 318 D CA -0.298 53.886 54.000 0.306 0.000 0.918 318 D CB 1.317 42.310 40.800 0.323 0.000 1.043 318 D HN 0.293 nan 8.370 nan 0.000 0.506 319 V N 2.229 122.245 119.914 0.170 0.000 3.337 319 V HA 0.463 4.592 4.120 0.014 0.000 0.343 319 V C 1.502 177.627 176.094 0.051 0.000 1.302 319 V CA 0.266 62.666 62.300 0.167 0.000 1.268 319 V CB -0.294 31.649 31.823 0.199 0.000 1.185 319 V HN 0.646 nan 8.190 nan 0.000 0.447 320 G N 1.996 110.795 108.800 -0.001 0.000 4.148 320 G HA2 -0.464 3.505 3.960 0.014 0.000 0.221 320 G HA3 -0.464 3.505 3.960 0.014 0.000 0.221 320 G C 1.294 176.153 174.900 -0.070 0.000 1.373 320 G CA 1.430 46.511 45.100 -0.032 0.000 0.940 320 G HN 1.245 nan 8.290 nan 0.000 0.610 321 T N -0.499 114.026 114.554 -0.047 0.000 3.035 321 T HA 0.488 4.846 4.350 0.014 0.000 0.268 321 T C 1.485 176.135 174.700 -0.084 0.000 1.109 321 T CA 1.810 63.881 62.100 -0.047 0.000 1.119 321 T CB 0.302 69.161 68.868 -0.015 0.000 0.900 321 T HN 2.267 nan 8.240 nan 0.000 0.503 322 G N -0.607 108.108 108.800 -0.141 0.000 2.364 322 G HA2 0.471 4.439 3.960 0.014 0.000 0.286 322 G HA3 0.471 4.439 3.960 0.014 0.000 0.286 322 G C -2.154 172.554 174.900 -0.320 0.000 1.241 322 G CA -1.103 43.864 45.100 -0.222 0.000 0.887 322 G HN 0.153 nan 8.290 nan 0.000 0.484 323 Y N 0.485 120.816 120.300 0.051 0.000 2.393 323 Y HA 0.685 5.243 4.550 0.013 0.000 0.341 323 Y C 0.365 176.249 175.900 -0.026 0.000 0.988 323 Y CA -0.656 57.424 58.100 -0.033 0.000 1.078 323 Y CB 2.303 40.678 38.460 -0.142 0.000 1.203 323 Y HN 0.474 nan 8.280 nan 0.000 0.453 324 Q N 3.335 123.202 119.800 0.111 0.000 2.368 324 Q HA 0.362 4.710 4.340 0.014 0.000 0.263 324 Q C -1.800 174.224 176.000 0.040 0.000 1.009 324 Q CA -0.639 55.223 55.803 0.099 0.000 0.818 324 Q CB 0.733 29.568 28.738 0.163 0.000 1.239 324 Q HN 0.736 nan 8.270 nan 0.000 0.464 325 Y N 2.505 122.842 120.300 0.061 0.000 2.301 325 Y HA 0.374 4.933 4.550 0.015 0.000 0.325 325 Y C -0.611 175.297 175.900 0.013 0.000 1.203 325 Y CA 0.088 58.220 58.100 0.053 0.000 1.255 325 Y CB 0.877 39.300 38.460 -0.061 0.000 1.232 325 Y HN 0.560 nan 8.280 nan 0.000 0.501 326 W N 1.040 122.352 121.300 0.020 0.000 3.033 326 W HA 0.457 5.125 4.660 0.014 0.000 0.336 326 W C -1.709 174.771 176.519 -0.065 0.000 1.173 326 W CA -1.239 56.113 57.345 0.012 0.000 1.185 326 W CB 0.760 30.189 29.460 -0.051 0.000 1.425 326 W HN 0.267 nan 8.180 nan 0.000 0.536 327 Y N 1.640 122.085 120.300 0.241 0.000 2.425 327 Y HA 0.489 5.047 4.550 0.013 0.000 0.347 327 Y C 1.010 176.945 175.900 0.058 0.000 0.976 327 Y CA -0.570 57.601 58.100 0.117 0.000 1.190 327 Y CB 0.624 39.130 38.460 0.077 0.000 1.136 327 Y HN 0.461 nan 8.280 nan 0.000 0.517 328 G N 5.162 114.014 108.800 0.087 0.000 2.349 328 G HA2 0.489 4.457 3.960 0.014 0.000 0.281 328 G HA3 0.489 4.457 3.960 0.014 0.000 0.281 328 G C -0.489 174.428 174.900 0.028 0.000 1.182 328 G CA -0.488 44.585 45.100 -0.044 0.000 0.899 328 G HN 0.566 nan 8.290 nan 0.000 0.455 329 L N 3.339 124.551 121.223 -0.017 0.000 2.365 329 L HA 0.334 4.682 4.340 0.014 0.000 0.267 329 L C -1.223 175.636 176.870 -0.019 0.000 1.033 329 L CA -2.180 52.581 54.840 -0.131 0.000 0.802 329 L CB 2.074 43.921 42.059 -0.353 0.000 1.267 329 L HN 0.291 nan 8.230 nan 0.000 0.457 330 P HA -0.171 nan 4.420 nan 0.000 0.216 330 P C 0.821 178.141 177.300 0.032 0.000 1.154 330 P CA 1.316 64.440 63.100 0.039 0.000 0.865 330 P CB 0.111 31.829 31.700 0.030 0.000 0.789 331 N N -1.676 116.936 118.700 -0.148 0.000 2.205 331 N HA -0.159 4.589 4.740 0.014 0.000 0.186 331 N C 1.438 176.934 175.510 -0.023 0.000 1.015 331 N CA 0.842 53.703 53.050 -0.316 0.000 0.862 331 N CB -1.024 36.918 38.487 -0.908 0.000 0.986 331 N HN 0.162 nan 8.380 nan 0.000 0.429 332 F N 0.241 120.122 119.950 -0.115 0.000 2.146 332 F HA -0.188 4.348 4.527 0.014 0.000 0.298 332 F C 2.272 178.099 175.800 0.045 0.000 1.096 332 F CA 1.060 59.022 58.000 -0.064 0.000 1.275 332 F CB -0.460 38.483 39.000 -0.095 0.000 1.008 332 F HN 0.010 nan 8.300 nan 0.000 0.480 333 Y N 0.971 121.341 120.300 0.117 0.000 2.224 333 Y HA -0.216 4.342 4.550 0.015 0.000 0.289 333 Y C 2.493 178.364 175.900 -0.049 0.000 1.146 333 Y CA 2.176 60.316 58.100 0.068 0.000 1.182 333 Y CB -0.957 37.573 38.460 0.117 0.000 0.983 333 Y HN 0.025 nan 8.280 nan 0.000 0.524 334 T N 0.889 115.447 114.554 0.007 0.000 2.746 334 T HA -0.198 4.160 4.350 0.014 0.000 0.267 334 T C 1.990 176.520 174.700 -0.284 0.000 1.039 334 T CA 1.972 64.029 62.100 -0.073 0.000 1.142 334 T CB -0.425 68.559 68.868 0.194 0.000 0.866 334 T HN 0.345 nan 8.240 nan 0.000 0.444 335 I N 1.809 122.285 120.570 -0.158 0.000 2.286 335 I HA -0.170 4.009 4.170 0.014 0.000 0.248 335 I C 2.863 178.810 176.117 -0.283 0.000 1.115 335 I CA 1.535 62.733 61.300 -0.170 0.000 1.392 335 I CB -0.821 37.093 38.000 -0.143 0.000 1.065 335 I HN 0.378 nan 8.210 nan 0.000 0.418 336 T N -1.342 112.926 114.554 -0.476 0.000 3.051 336 T HA -0.073 4.286 4.350 0.014 0.000 0.269 336 T C 1.877 176.324 174.700 -0.422 0.000 1.127 336 T CA 0.485 62.251 62.100 -0.557 0.000 1.107 336 T CB -0.215 68.084 68.868 -0.947 0.000 0.898 336 T HN 0.162 nan 8.240 nan 0.000 0.517 337 R N -0.247 119.993 120.500 -0.433 0.000 2.189 337 R HA 0.090 4.438 4.340 0.014 0.000 0.223 337 R C 1.709 177.837 176.300 -0.287 0.000 1.092 337 R CA 0.746 56.629 56.100 -0.362 0.000 0.989 337 R CB -1.003 28.961 30.300 -0.561 0.000 0.876 337 R HN 0.567 nan 8.270 nan 0.000 0.457 338 Y N 0.296 120.345 120.300 -0.420 0.000 2.337 338 Y HA 0.050 4.607 4.550 0.013 0.000 0.293 338 Y C 0.482 176.004 175.900 -0.630 0.000 1.123 338 Y CA 0.826 58.641 58.100 -0.475 0.000 1.201 338 Y CB 0.515 38.774 38.460 -0.335 0.000 1.011 338 Y HN -0.051 nan 8.280 nan 0.000 0.545 339 N N -0.347 117.985 118.700 -0.613 0.000 2.697 339 N HA -0.006 4.742 4.740 0.014 0.000 0.271 339 N C -2.038 173.104 175.510 -0.613 0.000 1.149 339 N CA -0.371 52.156 53.050 -0.872 0.000 0.939 339 N CB 0.278 37.746 38.487 -1.698 0.000 1.534 339 N HN 0.060 nan 8.380 nan 0.000 0.556 340 H N 1.415 120.217 119.070 -0.447 0.000 3.901 340 H HA 0.202 4.767 4.556 0.015 0.000 0.233 340 H C -0.053 175.028 175.328 -0.412 0.000 1.479 340 H CA 0.343 56.120 56.048 -0.453 0.000 1.555 340 H CB -0.608 29.120 29.762 -0.057 0.000 1.802 340 H HN 0.384 nan 8.280 nan 0.000 0.666 341 S N 0.959 116.335 115.700 -0.539 0.000 2.563 341 S HA 0.173 4.651 4.470 0.014 0.000 0.279 341 S C 1.041 175.527 174.600 -0.190 0.000 1.155 341 S CA -0.592 57.487 58.200 -0.201 0.000 0.928 341 S CB 1.079 64.259 63.200 -0.034 0.000 1.107 341 S HN 0.366 nan 8.310 nan 0.000 0.462 342 T N 3.420 117.999 114.554 0.042 0.000 2.777 342 T HA -0.055 4.303 4.350 0.014 0.000 0.266 342 T C 1.353 176.147 174.700 0.156 0.000 1.040 342 T CA 1.817 64.038 62.100 0.202 0.000 1.141 342 T CB -0.594 68.382 68.868 0.180 0.000 0.868 342 T HN 0.798 nan 8.240 nan 0.000 0.444 343 H N -1.009 118.009 119.070 -0.087 0.000 2.353 343 H HA -0.097 4.467 4.556 0.014 0.000 0.300 343 H C 2.195 177.471 175.328 -0.087 0.000 1.090 343 H CA 1.466 57.375 56.048 -0.233 0.000 1.327 343 H CB -0.118 29.181 29.762 -0.772 0.000 1.383 343 H HN 0.368 nan 8.280 nan 0.000 0.508 344 Y N 1.288 121.558 120.300 -0.050 0.000 2.070 344 Y HA -0.295 4.263 4.550 0.013 0.000 0.280 344 Y C 2.630 178.509 175.900 -0.035 0.000 1.148 344 Y CA 1.490 59.610 58.100 0.034 0.000 1.125 344 Y CB -0.508 37.915 38.460 -0.061 0.000 0.975 344 Y HN 0.147 nan 8.280 nan 0.000 0.492 345 A N -0.136 122.672 122.820 -0.020 0.000 1.933 345 A HA -0.223 4.105 4.320 0.014 0.000 0.218 345 A C 2.218 179.746 177.584 -0.094 0.000 1.175 345 A CA 2.003 53.870 52.037 -0.284 0.000 0.628 345 A CB -0.843 17.625 19.000 -0.887 0.000 0.814 345 A HN 0.614 nan 8.150 nan 0.000 0.444 346 M N -0.141 119.541 119.600 0.138 0.000 2.229 346 M HA 0.074 4.562 4.480 0.014 0.000 0.264 346 M C 2.092 178.586 176.300 0.323 0.000 1.063 346 M CA 1.402 56.832 55.300 0.216 0.000 1.114 346 M CB -0.543 31.879 32.600 -0.296 0.000 1.387 346 M HN 0.379 nan 8.290 nan 0.000 0.420 347 A N -1.369 121.671 122.820 0.367 0.000 1.929 347 A HA -0.024 4.304 4.320 0.014 0.000 0.216 347 A C 2.168 179.745 177.584 -0.012 0.000 1.176 347 A CA 1.484 53.710 52.037 0.315 0.000 0.628 347 A CB -1.003 18.165 19.000 0.281 0.000 0.816 347 A HN 0.308 nan 8.150 nan 0.000 0.444 348 V N -1.677 118.112 119.914 -0.209 0.000 2.261 348 V HA -0.247 3.881 4.120 0.014 0.000 0.246 348 V C 2.223 178.331 176.094 0.024 0.000 1.047 348 V CA 2.054 64.195 62.300 -0.266 0.000 1.015 348 V CB -0.793 30.772 31.823 -0.430 0.000 0.642 348 V HN 0.874 nan 8.190 nan 0.000 0.446 349 W N 0.948 122.205 121.300 -0.072 0.000 2.354 349 W HA -0.191 4.477 4.660 0.013 0.000 0.315 349 W C 2.535 179.109 176.519 0.093 0.000 1.206 349 W CA 1.865 59.231 57.345 0.035 0.000 1.290 349 W CB -0.693 28.824 29.460 0.095 0.000 1.152 349 W HN 0.288 nan 8.180 nan 0.000 0.489 350 Q N -0.393 119.441 119.800 0.057 0.000 2.224 350 Q HA -0.171 4.177 4.340 0.014 0.000 0.203 350 Q C 2.122 178.148 176.000 0.044 0.000 0.970 350 Q CA 1.401 57.173 55.803 -0.052 0.000 0.865 350 Q CB -0.605 28.181 28.738 0.079 0.000 0.922 350 Q HN 0.310 nan 8.270 nan 0.000 0.445 351 L N 0.336 121.613 121.223 0.090 0.000 2.056 351 L HA 0.006 4.355 4.340 0.014 0.000 0.207 351 L C 2.076 179.040 176.870 0.157 0.000 1.078 351 L CA 2.118 57.030 54.840 0.119 0.000 0.749 351 L CB -0.905 41.212 42.059 0.096 0.000 0.901 351 L HN 0.114 nan 8.230 nan 0.000 0.433 352 G N -1.314 107.574 108.800 0.146 0.000 2.422 352 G HA2 -0.263 3.706 3.960 0.014 0.000 0.218 352 G HA3 -0.263 3.706 3.960 0.014 0.000 0.218 352 G C 1.460 176.492 174.900 0.220 0.000 1.146 352 G CA 0.767 45.984 45.100 0.196 0.000 0.769 352 G HN 0.547 nan 8.290 nan 0.000 0.547 353 Q N 0.088 119.960 119.800 0.119 0.000 2.079 353 Q HA 0.046 4.395 4.340 0.014 0.000 0.200 353 Q C 3.027 179.071 176.000 0.072 0.000 0.974 353 Q CA 1.098 56.944 55.803 0.071 0.000 0.840 353 Q CB -0.231 28.451 28.738 -0.093 0.000 0.898 353 Q HN 0.478 nan 8.270 nan 0.000 0.430 354 A N 0.357 123.218 122.820 0.068 0.000 1.902 354 A HA -0.140 4.188 4.320 0.014 0.000 0.217 354 A C 2.316 179.939 177.584 0.065 0.000 1.181 354 A CA 1.332 53.404 52.037 0.058 0.000 0.623 354 A CB -0.666 18.373 19.000 0.066 0.000 0.818 354 A HN 0.209 nan 8.150 nan 0.000 0.443 355 V N -0.151 119.839 119.914 0.127 0.000 2.358 355 V HA -0.224 3.904 4.120 0.014 0.000 0.246 355 V C 3.060 179.165 176.094 0.018 0.000 1.047 355 V CA 1.811 64.183 62.300 0.119 0.000 1.035 355 V CB -1.241 30.744 31.823 0.270 0.000 0.658 355 V HN 0.615 nan 8.190 nan 0.000 0.452 356 A N -0.349 122.538 122.820 0.111 0.000 1.917 356 A HA -0.237 4.091 4.320 0.014 0.000 0.219 356 A C 2.180 179.672 177.584 -0.154 0.000 1.182 356 A CA 2.253 54.234 52.037 -0.092 0.000 0.633 356 A CB -0.551 18.547 19.000 0.164 0.000 0.819 356 A HN 0.448 nan 8.150 nan 0.000 0.448 357 L N -0.650 120.537 121.223 -0.059 0.000 2.044 357 L HA 0.035 4.383 4.340 0.014 0.000 0.205 357 L C 2.768 179.585 176.870 -0.088 0.000 1.075 357 L CA 1.891 56.694 54.840 -0.061 0.000 0.747 357 L CB -0.599 41.447 42.059 -0.022 0.000 0.903 357 L HN 0.334 nan 8.230 nan 0.000 0.435 358 A N -0.828 121.943 122.820 -0.083 0.000 2.019 358 A HA -0.197 4.131 4.320 0.014 0.000 0.219 358 A C 2.395 179.894 177.584 -0.142 0.000 1.164 358 A CA 1.493 53.476 52.037 -0.090 0.000 0.644 358 A CB -0.535 18.426 19.000 -0.065 0.000 0.805 358 A HN 0.449 nan 8.150 nan 0.000 0.449 359 R N -0.740 119.625 120.500 -0.225 0.000 2.115 359 R HA -0.040 4.308 4.340 0.014 0.000 0.226 359 R C 1.883 178.039 176.300 -0.241 0.000 1.100 359 R CA 1.307 57.221 56.100 -0.309 0.000 0.980 359 R CB -0.325 29.624 30.300 -0.585 0.000 0.875 359 R HN 0.424 nan 8.270 nan 0.000 0.445 360 V N 1.346 121.140 119.914 -0.200 0.000 2.626 360 V HA -0.178 3.950 4.120 0.014 0.000 0.252 360 V C 1.228 177.259 176.094 -0.104 0.000 1.067 360 V CA 1.265 63.480 62.300 -0.142 0.000 1.081 360 V CB -0.488 31.271 31.823 -0.106 0.000 0.686 360 V HN 0.261 nan 8.190 nan 0.000 0.468 361 Q N 0.000 119.742 119.800 -0.097 0.000 2.315 361 Q HA 0.000 4.348 4.340 0.014 0.000 0.214 361 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 361 Q CB 0.000 28.700 28.738 -0.064 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481