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 1d0k_1_A DATA FIRST_RESID 40 DATA SEQUENCE MVEPQHNVMQ MGGDFANNPN AQQFIDKMVN KHGFDRQQLQ EILSQAKRLD DATA SEQUENCE SVLRLMDNQA PXXXXXXXXG PNGAWLRYRK KFITPDNVQN GVVFWNQYED DATA SEQUENCE ALNRAWQVYG VPPEIIVGII GVETRWGRVM GKTRILDALA TLSFNYPRRA DATA SEQUENCE EYFSGELETF LLMARDEQDD PLNLKGSFAG AMGYGQFMPS SYKQYAVDFS DATA SEQUENCE GDGHINLWDP VDAIGSVANY FKAHGWVKGD QVAVMANGQA PGLPNGFKTK DATA SEQUENCE YSISQLAAAG LTPQQPLGNH QQASLLRLDV GTGYQYWYGL PNFYTITRYN DATA SEQUENCE HSTHYAMAVW QLGQAVALAR VQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 40 M HA 0.000 nan 4.480 nan 0.000 0.227 40 M C 0.000 176.295 176.300 -0.008 0.000 1.140 40 M CA 0.000 55.298 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 3.411 123.319 119.914 -0.009 0.000 2.488 41 V HA 0.559 4.685 4.120 0.010 0.000 0.277 41 V C -0.714 175.366 176.094 -0.023 0.000 1.046 41 V CA -0.081 62.209 62.300 -0.016 0.000 0.986 41 V CB 1.054 32.870 31.823 -0.013 0.000 0.989 41 V HN 0.654 nan 8.190 nan 0.000 0.475 42 E N 8.863 129.042 120.200 -0.035 0.000 2.173 42 E HA 0.308 4.664 4.350 0.010 0.000 0.249 42 E C -1.714 174.830 176.600 -0.092 0.000 0.923 42 E CA -1.584 54.788 56.400 -0.048 0.000 0.754 42 E CB 1.328 31.008 29.700 -0.033 0.000 1.177 42 E HN 0.688 nan 8.360 nan 0.000 0.430 43 P HA -0.157 nan 4.420 nan 0.000 0.218 43 P C -0.117 176.969 177.300 -0.357 0.000 1.149 43 P CA 0.579 63.480 63.100 -0.332 0.000 0.817 43 P CB 0.519 31.892 31.700 -0.546 0.000 0.785 44 Q N -1.474 118.198 119.800 -0.214 0.000 2.453 44 Q HA -0.226 4.120 4.340 0.010 0.000 0.294 44 Q C 0.905 176.854 176.000 -0.085 0.000 1.295 44 Q CA 0.222 55.960 55.803 -0.108 0.000 0.853 44 Q CB -1.787 26.913 28.738 -0.063 0.000 1.193 44 Q HN 0.560 nan 8.270 nan 0.000 0.461 45 H N 0.529 119.606 119.070 0.012 0.000 2.426 45 H HA -0.125 4.437 4.556 0.010 0.000 0.298 45 H C 1.933 177.268 175.328 0.011 0.000 1.107 45 H CA 1.801 57.856 56.048 0.012 0.000 1.298 45 H CB 0.023 29.791 29.762 0.009 0.000 1.377 45 H HN 0.669 nan 8.280 nan 0.000 0.519 46 N N 1.039 119.814 118.700 0.124 0.000 2.521 46 N HA -0.058 4.688 4.740 0.010 0.000 0.188 46 N C 0.275 175.813 175.510 0.046 0.000 1.146 46 N CA 0.142 53.235 53.050 0.073 0.000 0.893 46 N CB -0.340 38.182 38.487 0.057 0.000 0.975 46 N HN -0.023 nan 8.380 nan 0.000 0.451 47 V N 2.008 121.945 119.914 0.039 0.000 2.258 47 V HA 0.210 4.335 4.120 0.010 0.000 0.258 47 V C 0.875 176.989 176.094 0.033 0.000 1.121 47 V CA -0.104 62.213 62.300 0.028 0.000 0.942 47 V CB 0.412 32.245 31.823 0.017 0.000 1.170 47 V HN 0.211 nan 8.190 nan 0.000 0.487 48 M N 2.010 121.630 119.600 0.033 0.000 2.371 48 M HA 0.292 4.778 4.480 0.010 0.000 0.246 48 M C 0.394 176.710 176.300 0.026 0.000 1.103 48 M CA 0.514 55.833 55.300 0.032 0.000 1.010 48 M CB 0.250 32.869 32.600 0.031 0.000 1.457 48 M HN 0.518 nan 8.290 nan 0.000 0.486 49 Q N 1.663 121.478 119.800 0.025 0.000 2.325 49 Q HA 0.546 4.892 4.340 0.010 0.000 0.270 49 Q C -0.519 175.497 176.000 0.027 0.000 1.020 49 Q CA -0.314 55.503 55.803 0.022 0.000 0.785 49 Q CB 2.619 31.367 28.738 0.018 0.000 1.259 49 Q HN 0.340 nan 8.270 nan 0.000 0.452 50 M N -0.226 119.393 119.600 0.032 0.000 2.359 50 M HA 0.762 5.248 4.480 0.010 0.000 0.322 50 M C 0.158 176.482 176.300 0.041 0.000 1.166 50 M CA -0.503 54.822 55.300 0.042 0.000 1.067 50 M CB 0.927 33.562 32.600 0.058 0.000 1.523 50 M HN 0.514 nan 8.290 nan 0.000 0.467 51 G N 0.016 108.841 108.800 0.041 0.000 2.606 51 G HA2 0.737 4.703 3.960 0.010 0.000 0.262 51 G HA3 0.737 4.703 3.960 0.010 0.000 0.262 51 G C -0.028 174.897 174.900 0.042 0.000 1.394 51 G CA -0.528 44.591 45.100 0.031 0.000 1.044 51 G HN 1.402 nan 8.290 nan 0.000 0.553 52 G N -1.192 107.618 108.800 0.018 0.000 2.728 52 G HA2 -0.155 3.811 3.960 0.010 0.000 0.294 52 G HA3 -0.155 3.811 3.960 0.010 0.000 0.294 52 G C 0.321 175.185 174.900 -0.060 0.000 1.342 52 G CA 0.403 45.505 45.100 0.003 0.000 0.866 52 G HN 0.539 nan 8.290 nan 0.000 0.534 53 D N -0.466 119.832 120.400 -0.170 0.000 2.221 53 D HA -0.005 4.641 4.640 0.010 0.000 0.204 53 D C 1.764 177.745 176.300 -0.532 0.000 0.982 53 D CA 1.542 55.294 54.000 -0.413 0.000 0.857 53 D CB -0.140 40.266 40.800 -0.656 0.000 0.934 53 D HN 0.311 nan 8.370 nan 0.000 0.475 54 F N -0.238 119.729 119.950 0.027 0.000 2.647 54 F HA 0.434 4.967 4.527 0.009 0.000 0.300 54 F C 1.853 177.636 175.800 -0.028 0.000 1.106 54 F CA -0.586 57.422 58.000 0.013 0.000 1.313 54 F CB -0.225 38.805 39.000 0.050 0.000 1.007 54 F HN -0.158 nan 8.300 nan 0.000 0.536 55 A N 0.651 123.517 122.820 0.077 0.000 1.892 55 A HA -0.201 4.125 4.320 0.010 0.000 0.218 55 A C 1.730 179.331 177.584 0.029 0.000 1.188 55 A CA 1.808 53.873 52.037 0.046 0.000 0.631 55 A CB -0.427 18.583 19.000 0.018 0.000 0.822 55 A HN 0.343 nan 8.150 nan 0.000 0.447 56 N N 0.334 119.046 118.700 0.020 0.000 2.453 56 N HA 0.048 4.794 4.740 0.010 0.000 0.270 56 N C -0.728 174.792 175.510 0.017 0.000 1.195 56 N CA -0.096 52.962 53.050 0.012 0.000 0.902 56 N CB 0.058 38.548 38.487 0.006 0.000 1.186 56 N HN 0.394 nan 8.380 nan 0.000 0.510 57 N N 1.690 120.405 118.700 0.024 0.000 2.426 57 N HA 0.213 4.959 4.740 0.010 0.000 0.257 57 N C -1.859 173.623 175.510 -0.047 0.000 1.002 57 N CA -1.590 51.473 53.050 0.021 0.000 0.942 57 N CB 2.117 40.663 38.487 0.098 0.000 1.112 57 N HN -0.079 nan 8.380 nan 0.000 0.499 58 P HA -0.052 nan 4.420 nan 0.000 0.216 58 P C 0.819 178.087 177.300 -0.053 0.000 1.150 58 P CA 0.984 64.068 63.100 -0.026 0.000 0.837 58 P CB 0.458 32.161 31.700 0.004 0.000 0.786 59 N N -0.340 118.327 118.700 -0.055 0.000 2.188 59 N HA -0.104 4.642 4.740 0.010 0.000 0.184 59 N C 1.723 177.036 175.510 -0.328 0.000 1.018 59 N CA 1.542 54.567 53.050 -0.041 0.000 0.858 59 N CB -0.858 37.710 38.487 0.136 0.000 0.989 59 N HN 0.082 nan 8.380 nan 0.000 0.426 60 A N 1.417 123.756 122.820 -0.802 0.000 1.930 60 A HA -0.124 4.202 4.320 0.010 0.000 0.217 60 A C 2.189 179.547 177.584 -0.377 0.000 1.175 60 A CA 1.049 52.342 52.037 -1.241 0.000 0.627 60 A CB -0.284 18.076 19.000 -1.066 0.000 0.815 60 A HN 0.141 nan 8.150 nan 0.000 0.443 61 Q N -0.163 119.514 119.800 -0.206 0.000 2.084 61 Q HA -0.200 4.146 4.340 0.010 0.000 0.202 61 Q C 2.164 178.143 176.000 -0.034 0.000 0.978 61 Q CA 1.836 57.593 55.803 -0.078 0.000 0.844 61 Q CB -0.471 28.237 28.738 -0.050 0.000 0.898 61 Q HN 0.833 nan 8.270 nan 0.000 0.426 62 Q N -0.609 119.179 119.800 -0.019 0.000 2.119 62 Q HA -0.119 4.227 4.340 0.010 0.000 0.201 62 Q C 1.869 177.898 176.000 0.048 0.000 0.972 62 Q CA 1.038 56.852 55.803 0.019 0.000 0.847 62 Q CB -0.218 28.545 28.738 0.043 0.000 0.903 62 Q HN 0.271 nan 8.270 nan 0.000 0.433 63 F N 1.217 121.139 119.950 -0.047 0.000 2.134 63 F HA -0.188 4.345 4.527 0.010 0.000 0.299 63 F C 1.828 177.617 175.800 -0.018 0.000 1.097 63 F CA 1.219 59.230 58.000 0.019 0.000 1.264 63 F CB -0.064 39.031 39.000 0.159 0.000 1.001 63 F HN -0.048 nan 8.300 nan 0.000 0.479 64 I N 0.212 120.780 120.570 -0.004 0.000 2.226 64 I HA -0.310 3.866 4.170 0.010 0.000 0.245 64 I C 2.005 178.045 176.117 -0.129 0.000 1.100 64 I CA 1.534 62.788 61.300 -0.077 0.000 1.374 64 I CB -0.638 37.374 38.000 0.020 0.000 1.057 64 I HN 0.087 nan 8.210 nan 0.000 0.413 65 D N 0.840 121.190 120.400 -0.084 0.000 2.149 65 D HA -0.221 4.425 4.640 0.010 0.000 0.198 65 D C 2.075 178.308 176.300 -0.111 0.000 0.990 65 D CA 1.231 55.190 54.000 -0.069 0.000 0.839 65 D CB -0.179 40.597 40.800 -0.040 0.000 0.948 65 D HN 0.313 nan 8.370 nan 0.000 0.460 66 K N -0.086 120.210 120.400 -0.173 0.000 2.057 66 K HA -0.091 4.235 4.320 0.010 0.000 0.206 66 K C 1.946 178.391 176.600 -0.258 0.000 1.050 66 K CA 0.843 57.007 56.287 -0.205 0.000 0.935 66 K CB 0.075 32.445 32.500 -0.217 0.000 0.715 66 K HN -0.068 nan 8.250 nan 0.000 0.439 67 M N 0.648 120.014 119.600 -0.390 0.000 2.229 67 M HA -0.104 4.382 4.480 0.010 0.000 0.264 67 M C 2.183 178.450 176.300 -0.055 0.000 1.063 67 M CA 1.020 56.107 55.300 -0.356 0.000 1.114 67 M CB -0.565 31.575 32.600 -0.765 0.000 1.387 67 M HN 0.028 nan 8.290 nan 0.000 0.420 68 V N 0.836 120.729 119.914 -0.035 0.000 2.283 68 V HA -0.220 3.906 4.120 0.010 0.000 0.243 68 V C 2.368 178.476 176.094 0.024 0.000 1.039 68 V CA 1.777 64.115 62.300 0.063 0.000 1.016 68 V CB -0.825 31.022 31.823 0.040 0.000 0.650 68 V HN 0.537 nan 8.190 nan 0.000 0.449 69 N N 0.423 119.100 118.700 -0.037 0.000 2.080 69 N HA -0.228 4.518 4.740 0.010 0.000 0.189 69 N C 2.026 177.478 175.510 -0.096 0.000 1.036 69 N CA 1.924 54.941 53.050 -0.054 0.000 0.846 69 N CB -0.013 38.435 38.487 -0.066 0.000 1.015 69 N HN 0.456 nan 8.380 nan 0.000 0.423 70 K N -0.792 119.494 120.400 -0.189 0.000 2.116 70 K HA -0.065 4.261 4.320 0.010 0.000 0.203 70 K C 0.944 177.259 176.600 -0.474 0.000 1.052 70 K CA 0.971 57.031 56.287 -0.379 0.000 0.952 70 K CB 0.072 32.239 32.500 -0.556 0.000 0.729 70 K HN 0.345 nan 8.250 nan 0.000 0.446 71 H N -1.712 117.398 119.070 0.067 0.000 2.893 71 H HA 0.206 4.768 4.556 0.010 0.000 0.270 71 H C 0.677 176.129 175.328 0.207 0.000 1.095 71 H CA 0.605 56.754 56.048 0.169 0.000 1.186 71 H CB 1.394 31.321 29.762 0.275 0.000 1.562 71 H HN 0.469 nan 8.280 nan 0.000 0.536 72 G N 1.375 110.304 108.800 0.215 0.000 2.160 72 G HA2 -0.291 3.675 3.960 0.010 0.000 0.251 72 G HA3 -0.291 3.675 3.960 0.010 0.000 0.251 72 G C -0.124 174.863 174.900 0.145 0.000 1.008 72 G CA -0.123 45.059 45.100 0.137 0.000 0.724 72 G HN 0.166 nan 8.290 nan 0.000 0.514 73 F N 0.895 120.863 119.950 0.030 0.000 2.496 73 F HA 0.381 4.914 4.527 0.009 0.000 0.344 73 F C 0.999 176.807 175.800 0.013 0.000 1.155 73 F CA -0.479 57.534 58.000 0.021 0.000 1.302 73 F CB 0.676 39.686 39.000 0.017 0.000 1.159 73 F HN 0.094 nan 8.300 nan 0.000 0.595 74 D N 2.564 123.047 120.400 0.139 0.000 2.295 74 D HA 0.094 4.740 4.640 0.010 0.000 0.248 74 D C 1.239 177.612 176.300 0.122 0.000 1.154 74 D CA -0.242 53.811 54.000 0.087 0.000 0.857 74 D CB 0.766 41.582 40.800 0.027 0.000 1.117 74 D HN 0.629 nan 8.370 nan 0.000 0.468 75 R N 3.160 123.718 120.500 0.097 0.000 2.096 75 R HA -0.255 4.091 4.340 0.010 0.000 0.240 75 R C 1.394 177.740 176.300 0.076 0.000 1.139 75 R CA 1.820 57.971 56.100 0.086 0.000 0.952 75 R CB 0.140 30.479 30.300 0.065 0.000 0.854 75 R HN 0.391 nan 8.270 nan 0.000 0.436 76 Q N 0.332 120.163 119.800 0.052 0.000 2.124 76 Q HA -0.137 4.208 4.340 0.010 0.000 0.202 76 Q C 2.131 178.161 176.000 0.051 0.000 0.977 76 Q CA 1.839 57.664 55.803 0.037 0.000 0.850 76 Q CB -0.041 28.697 28.738 -0.000 0.000 0.901 76 Q HN 0.507 nan 8.270 nan 0.000 0.429 77 Q N -0.572 119.263 119.800 0.059 0.000 2.084 77 Q HA -0.134 4.212 4.340 0.010 0.000 0.202 77 Q C 1.844 177.915 176.000 0.117 0.000 0.978 77 Q CA 0.970 56.815 55.803 0.070 0.000 0.844 77 Q CB -0.161 28.610 28.738 0.054 0.000 0.898 77 Q HN 0.259 nan 8.270 nan 0.000 0.426 78 L N 0.961 122.280 121.223 0.161 0.000 2.093 78 L HA -0.176 4.170 4.340 0.010 0.000 0.208 78 L C 2.017 178.975 176.870 0.147 0.000 1.085 78 L CA 1.736 56.693 54.840 0.195 0.000 0.755 78 L CB -0.330 41.858 42.059 0.215 0.000 0.904 78 L HN 0.171 nan 8.230 nan 0.000 0.435 79 Q N -0.792 119.075 119.800 0.111 0.000 2.119 79 Q HA -0.215 4.131 4.340 0.010 0.000 0.201 79 Q C 2.057 178.112 176.000 0.091 0.000 0.972 79 Q CA 1.753 57.611 55.803 0.092 0.000 0.847 79 Q CB -0.074 28.704 28.738 0.067 0.000 0.903 79 Q HN 0.612 nan 8.270 nan 0.000 0.433 80 E N 0.159 120.408 120.200 0.082 0.000 2.077 80 E HA -0.180 4.176 4.350 0.010 0.000 0.193 80 E C 1.937 178.590 176.600 0.089 0.000 0.989 80 E CA 0.704 57.147 56.400 0.073 0.000 0.800 80 E CB 0.089 29.823 29.700 0.057 0.000 0.746 80 E HN 0.272 nan 8.360 nan 0.000 0.452 81 I N 0.938 121.573 120.570 0.109 0.000 2.163 81 I HA -0.239 3.937 4.170 0.010 0.000 0.240 81 I C 2.371 178.571 176.117 0.138 0.000 1.081 81 I CA 1.347 62.721 61.300 0.123 0.000 1.353 81 I CB -0.965 37.125 38.000 0.150 0.000 1.054 81 I HN 0.178 nan 8.210 nan 0.000 0.407 82 L N 0.002 121.316 121.223 0.153 0.000 2.275 82 L HA -0.125 4.221 4.340 0.010 0.000 0.215 82 L C 2.425 179.419 176.870 0.207 0.000 1.119 82 L CA 0.651 55.597 54.840 0.177 0.000 0.790 82 L CB -0.508 41.652 42.059 0.168 0.000 0.919 82 L HN 0.147 nan 8.230 nan 0.000 0.443 83 S N -0.531 115.260 115.700 0.151 0.000 2.447 83 S HA -0.155 4.321 4.470 0.010 0.000 0.233 83 S C 1.794 176.466 174.600 0.120 0.000 1.006 83 S CA 0.986 59.264 58.200 0.129 0.000 0.957 83 S CB -0.065 63.186 63.200 0.085 0.000 0.773 83 S HN 0.521 nan 8.310 nan 0.000 0.507 84 Q N 0.364 120.238 119.800 0.123 0.000 2.408 84 Q HA 0.327 4.673 4.340 0.010 0.000 0.205 84 Q C 0.598 176.675 176.000 0.128 0.000 0.919 84 Q CA -0.060 55.804 55.803 0.101 0.000 0.932 84 Q CB 0.137 28.924 28.738 0.082 0.000 1.058 84 Q HN 0.449 nan 8.270 nan 0.000 0.517 85 A N 1.771 124.712 122.820 0.203 0.000 2.477 85 A HA 0.192 4.518 4.320 0.010 0.000 0.246 85 A C -0.350 177.438 177.584 0.340 0.000 1.078 85 A CA 0.073 52.273 52.037 0.271 0.000 0.770 85 A CB 0.272 19.447 19.000 0.291 0.000 1.011 85 A HN 0.070 nan 8.150 nan 0.000 0.494 86 K N 1.365 121.903 120.400 0.230 0.000 2.164 86 K HA 0.395 4.720 4.320 0.010 0.000 0.258 86 K C -0.131 176.502 176.600 0.055 0.000 0.951 86 K CA -0.595 55.728 56.287 0.061 0.000 0.844 86 K CB 2.015 34.513 32.500 -0.003 0.000 1.099 86 K HN 0.700 nan 8.250 nan 0.000 0.435 87 R N 3.712 124.071 120.500 -0.234 0.000 2.210 87 R HA 0.183 4.529 4.340 0.010 0.000 0.338 87 R C -0.901 175.320 176.300 -0.131 0.000 1.062 87 R CA -0.301 55.683 56.100 -0.195 0.000 0.902 87 R CB 0.094 30.130 30.300 -0.441 0.000 1.050 87 R HN 0.528 nan 8.270 nan 0.000 0.461 88 L N 5.359 126.511 121.223 -0.118 0.000 2.272 88 L HA 0.196 4.542 4.340 0.010 0.000 0.284 88 L C 0.472 177.218 176.870 -0.207 0.000 1.045 88 L CA -0.667 54.061 54.840 -0.187 0.000 0.842 88 L CB 1.454 43.346 42.059 -0.278 0.000 1.224 88 L HN 0.592 nan 8.230 nan 0.000 0.430 89 D N 0.529 120.838 120.400 -0.151 0.000 2.218 89 D HA -0.161 4.485 4.640 0.010 0.000 0.204 89 D C 2.135 178.346 176.300 -0.149 0.000 0.976 89 D CA 1.590 55.517 54.000 -0.121 0.000 0.853 89 D CB 0.254 41.009 40.800 -0.074 0.000 0.939 89 D HN 0.638 nan 8.370 nan 0.000 0.481 90 S N -0.258 115.326 115.700 -0.193 0.000 2.382 90 S HA -0.120 4.356 4.470 0.010 0.000 0.228 90 S C 2.195 176.592 174.600 -0.339 0.000 1.027 90 S CA 0.780 58.869 58.200 -0.186 0.000 0.991 90 S CB -0.618 62.493 63.200 -0.148 0.000 0.823 90 S HN 0.101 nan 8.310 nan 0.000 0.469 91 V N 2.227 121.785 119.914 -0.593 0.000 2.358 91 V HA -0.087 4.039 4.120 0.010 0.000 0.246 91 V C 2.552 178.414 176.094 -0.387 0.000 1.047 91 V CA 1.717 63.633 62.300 -0.640 0.000 1.035 91 V CB -0.832 30.601 31.823 -0.650 0.000 0.658 91 V HN 0.471 nan 8.190 nan 0.000 0.452 92 L N -0.612 120.419 121.223 -0.319 0.000 2.046 92 L HA -0.152 4.194 4.340 0.010 0.000 0.208 92 L C 2.767 179.559 176.870 -0.130 0.000 1.077 92 L CA 1.593 56.269 54.840 -0.274 0.000 0.747 92 L CB -0.643 41.356 42.059 -0.099 0.000 0.896 92 L HN 0.233 nan 8.230 nan 0.000 0.432 93 R N -0.249 120.207 120.500 -0.074 0.000 2.075 93 R HA -0.153 4.193 4.340 0.010 0.000 0.232 93 R C 2.243 178.554 176.300 0.018 0.000 1.126 93 R CA 1.144 57.242 56.100 -0.004 0.000 0.963 93 R CB -0.478 29.826 30.300 0.006 0.000 0.858 93 R HN 0.192 nan 8.270 nan 0.000 0.435 94 L N 0.432 121.669 121.223 0.024 0.000 2.056 94 L HA -0.095 4.251 4.340 0.010 0.000 0.207 94 L C 2.272 179.161 176.870 0.031 0.000 1.078 94 L CA 1.506 56.394 54.840 0.080 0.000 0.749 94 L CB -0.252 41.948 42.059 0.235 0.000 0.901 94 L HN 0.066 nan 8.230 nan 0.000 0.433 95 M N -0.646 118.915 119.600 -0.065 0.000 2.279 95 M HA -0.173 4.313 4.480 0.010 0.000 0.264 95 M C 1.586 177.926 176.300 0.068 0.000 1.062 95 M CA 1.517 56.764 55.300 -0.089 0.000 1.099 95 M CB -0.553 31.780 32.600 -0.445 0.000 1.394 95 M HN 0.244 nan 8.290 nan 0.000 0.426 96 D N -0.661 119.795 120.400 0.093 0.000 2.162 96 D HA -0.029 4.617 4.640 0.010 0.000 0.203 96 D C 1.428 177.788 176.300 0.100 0.000 0.967 96 D CA 0.997 55.089 54.000 0.154 0.000 0.840 96 D CB -0.396 40.492 40.800 0.147 0.000 0.972 96 D HN 0.534 nan 8.370 nan 0.000 0.482 97 N N 0.231 118.976 118.700 0.075 0.000 2.453 97 N HA -0.086 4.660 4.740 0.010 0.000 0.183 97 N C 0.920 176.470 175.510 0.067 0.000 1.041 97 N CA 0.445 53.534 53.050 0.065 0.000 0.900 97 N CB 0.174 38.695 38.487 0.057 0.000 0.961 97 N HN 0.249 nan 8.380 nan 0.000 0.443 98 Q N -0.008 119.836 119.800 0.073 0.000 2.179 98 Q HA 0.290 4.635 4.340 0.010 0.000 0.213 98 Q C -0.406 175.642 176.000 0.080 0.000 0.833 98 Q CA -0.448 55.398 55.803 0.072 0.000 0.990 98 Q CB 1.149 29.925 28.738 0.064 0.000 1.132 98 Q HN 0.193 nan 8.270 nan 0.000 0.493 99 A N 3.164 126.039 122.820 0.092 0.000 2.511 99 A HA 0.299 4.625 4.320 0.010 0.000 0.242 99 A C -1.366 176.259 177.584 0.068 0.000 1.069 99 A CA -0.935 51.160 52.037 0.095 0.000 0.763 99 A CB -0.239 18.825 19.000 0.105 0.000 1.001 99 A HN 0.132 nan 8.150 nan 0.000 0.498 110 P HA 0.217 nan 4.420 nan 0.000 0.271 110 P C -0.306 176.949 177.300 -0.075 0.000 1.233 110 P CA -0.137 62.823 63.100 -0.232 0.000 0.764 110 P CB 0.938 32.300 31.700 -0.564 0.000 0.825 111 N N 1.172 119.868 118.700 -0.006 0.000 2.170 111 N HA 0.249 4.995 4.740 0.010 0.000 0.222 111 N C 0.941 176.468 175.510 0.028 0.000 1.218 111 N CA 0.068 53.129 53.050 0.018 0.000 0.889 111 N CB 0.156 38.671 38.487 0.046 0.000 1.083 111 N HN 0.579 nan 8.380 nan 0.000 0.520 112 G N -0.520 108.300 108.800 0.032 0.000 2.171 112 G HA2 -0.214 3.752 3.960 0.010 0.000 0.238 112 G HA3 -0.214 3.752 3.960 0.010 0.000 0.238 112 G C 1.007 175.963 174.900 0.094 0.000 1.039 112 G CA 0.206 45.337 45.100 0.052 0.000 0.759 112 G HN 0.695 nan 8.290 nan 0.000 0.501 113 A N 0.165 123.084 122.820 0.165 0.000 1.892 113 A HA -0.066 4.260 4.320 0.010 0.000 0.218 113 A C 2.104 179.810 177.584 0.205 0.000 1.188 113 A CA 2.244 54.419 52.037 0.230 0.000 0.631 113 A CB -0.831 18.373 19.000 0.340 0.000 0.822 113 A HN 1.366 nan 8.150 nan 0.000 0.447 114 W N 0.732 122.042 121.300 0.017 0.000 2.358 114 W HA -0.170 4.498 4.660 0.013 0.000 0.303 114 W C 1.605 178.092 176.519 -0.053 0.000 1.208 114 W CA 1.521 58.758 57.345 -0.179 0.000 1.274 114 W CB -0.263 29.191 29.460 -0.010 0.000 1.138 114 W HN 0.306 nan 8.180 nan 0.000 0.515 115 L N 0.767 121.860 121.223 -0.217 0.000 2.042 115 L HA -0.251 4.095 4.340 0.010 0.000 0.210 115 L C 2.829 179.523 176.870 -0.293 0.000 1.076 115 L CA 1.592 56.233 54.840 -0.332 0.000 0.749 115 L CB -0.940 41.046 42.059 -0.121 0.000 0.893 115 L HN -0.033 nan 8.230 nan 0.000 0.432 116 R N -1.229 119.179 120.500 -0.154 0.000 2.092 116 R HA -0.185 4.161 4.340 0.010 0.000 0.231 116 R C 2.295 178.508 176.300 -0.144 0.000 1.119 116 R CA 1.502 57.532 56.100 -0.116 0.000 0.970 116 R CB -0.440 29.842 30.300 -0.030 0.000 0.864 116 R HN 0.277 nan 8.270 nan 0.000 0.440 117 Y N 1.570 121.719 120.300 -0.252 0.000 2.163 117 Y HA -0.175 4.384 4.550 0.014 0.000 0.288 117 Y C 2.618 178.356 175.900 -0.270 0.000 1.136 117 Y CA 1.466 59.455 58.100 -0.184 0.000 1.147 117 Y CB -0.102 38.275 38.460 -0.138 0.000 0.987 117 Y HN -0.141 nan 8.280 nan 0.000 0.509 118 R N 1.236 121.452 120.500 -0.473 0.000 2.083 118 R HA -0.214 4.132 4.340 0.010 0.000 0.237 118 R C 2.136 178.248 176.300 -0.312 0.000 1.137 118 R CA 2.271 58.008 56.100 -0.606 0.000 0.951 118 R CB -0.348 29.209 30.300 -1.237 0.000 0.851 118 R HN 0.499 nan 8.270 nan 0.000 0.434 119 K N 0.127 120.335 120.400 -0.321 0.000 2.515 119 K HA -0.090 4.236 4.320 0.010 0.000 0.196 119 K C 1.342 177.771 176.600 -0.285 0.000 1.038 119 K CA 1.172 57.314 56.287 -0.241 0.000 0.967 119 K CB 0.108 32.488 32.500 -0.199 0.000 0.780 119 K HN 0.150 nan 8.250 nan 0.000 0.483 120 K N -0.222 119.915 120.400 -0.438 0.000 2.305 120 K HA 0.030 4.355 4.320 0.010 0.000 0.199 120 K C 0.873 176.970 176.600 -0.838 0.000 1.047 120 K CA 0.864 56.731 56.287 -0.699 0.000 0.976 120 K CB 0.071 31.942 32.500 -1.048 0.000 0.765 120 K HN 0.166 nan 8.250 nan 0.000 0.474 121 F N 0.011 119.824 119.950 -0.227 0.000 2.592 121 F HA 0.246 4.780 4.527 0.010 0.000 0.280 121 F C 0.884 176.632 175.800 -0.086 0.000 1.083 121 F CA -0.234 57.666 58.000 -0.167 0.000 1.365 121 F CB 0.436 39.327 39.000 -0.183 0.000 1.100 121 F HN -0.236 nan 8.300 nan 0.000 0.633 122 I N 2.284 122.892 120.570 0.063 0.000 2.268 122 I HA 0.230 4.406 4.170 0.010 0.000 0.290 122 I C -0.121 175.992 176.117 -0.006 0.000 1.125 122 I CA -0.194 61.132 61.300 0.044 0.000 1.236 122 I CB -0.297 37.721 38.000 0.031 0.000 1.469 122 I HN 0.068 nan 8.210 nan 0.000 0.512 123 T N 1.483 116.045 114.554 0.012 0.000 2.901 123 T HA 0.461 4.816 4.350 0.010 0.000 0.293 123 T C -2.277 172.433 174.700 0.016 0.000 1.084 123 T CA -1.941 60.153 62.100 -0.009 0.000 1.008 123 T CB 2.225 71.073 68.868 -0.032 0.000 1.170 123 T HN -0.026 nan 8.240 nan 0.000 0.509 124 P HA -0.069 nan 4.420 nan 0.000 0.215 124 P C 1.067 178.377 177.300 0.017 0.000 1.157 124 P CA 1.151 64.254 63.100 0.006 0.000 0.868 124 P CB -0.015 31.681 31.700 -0.006 0.000 0.788 125 D N -1.353 119.059 120.400 0.020 0.000 2.104 125 D HA -0.182 4.464 4.640 0.010 0.000 0.194 125 D C 1.815 178.163 176.300 0.080 0.000 0.994 125 D CA 1.369 55.390 54.000 0.035 0.000 0.830 125 D CB -0.636 40.180 40.800 0.026 0.000 0.959 125 D HN -0.082 nan 8.370 nan 0.000 0.452 126 N N -0.808 117.963 118.700 0.119 0.000 2.142 126 N HA -0.099 4.647 4.740 0.010 0.000 0.186 126 N C 1.800 177.456 175.510 0.243 0.000 1.023 126 N CA 0.878 54.087 53.050 0.265 0.000 0.852 126 N CB -0.190 38.442 38.487 0.242 0.000 0.998 126 N HN 0.077 nan 8.380 nan 0.000 0.424 127 V N 0.770 120.763 119.914 0.132 0.000 2.343 127 V HA -0.222 3.904 4.120 0.010 0.000 0.247 127 V C 2.114 178.189 176.094 -0.031 0.000 1.051 127 V CA 1.563 63.905 62.300 0.070 0.000 1.036 127 V CB -0.543 31.309 31.823 0.049 0.000 0.654 127 V HN 0.360 nan 8.190 nan 0.000 0.451 128 Q N -0.097 119.687 119.800 -0.026 0.000 2.084 128 Q HA -0.173 4.173 4.340 0.010 0.000 0.202 128 Q C 2.198 178.135 176.000 -0.105 0.000 0.978 128 Q CA 1.613 57.383 55.803 -0.056 0.000 0.844 128 Q CB -0.221 28.501 28.738 -0.027 0.000 0.898 128 Q HN 0.599 nan 8.270 nan 0.000 0.426 129 N N -0.153 118.480 118.700 -0.112 0.000 2.244 129 N HA -0.085 4.661 4.740 0.010 0.000 0.183 129 N C 1.691 176.832 175.510 -0.615 0.000 1.016 129 N CA 1.271 54.209 53.050 -0.186 0.000 0.866 129 N CB -0.439 38.063 38.487 0.025 0.000 0.980 129 N HN 0.329 nan 8.380 nan 0.000 0.430 130 G N 0.566 108.812 108.800 -0.923 0.000 2.408 130 G HA2 -0.148 3.818 3.960 0.010 0.000 0.217 130 G HA3 -0.148 3.818 3.960 0.010 0.000 0.217 130 G C 1.689 176.361 174.900 -0.380 0.000 1.150 130 G CA 0.561 44.922 45.100 -1.233 0.000 0.776 130 G HN 0.175 nan 8.290 nan 0.000 0.542 131 V N 0.584 120.377 119.914 -0.203 0.000 2.343 131 V HA -0.169 3.957 4.120 0.010 0.000 0.247 131 V C 3.027 179.082 176.094 -0.065 0.000 1.051 131 V CA 1.471 63.710 62.300 -0.102 0.000 1.036 131 V CB -0.370 31.377 31.823 -0.128 0.000 0.654 131 V HN 0.246 nan 8.190 nan 0.000 0.451 132 V N -0.519 119.338 119.914 -0.095 0.000 2.343 132 V HA -0.292 3.834 4.120 0.010 0.000 0.247 132 V C 2.150 178.244 176.094 0.001 0.000 1.051 132 V CA 2.559 64.829 62.300 -0.051 0.000 1.036 132 V CB -0.753 31.048 31.823 -0.038 0.000 0.654 132 V HN 0.585 nan 8.190 nan 0.000 0.451 133 F N -0.371 119.476 119.950 -0.171 0.000 2.102 133 F HA -0.220 4.311 4.527 0.007 0.000 0.298 133 F C 2.225 178.099 175.800 0.124 0.000 1.105 133 F CA 2.024 60.002 58.000 -0.036 0.000 1.239 133 F CB -0.349 38.461 39.000 -0.317 0.000 0.991 133 F HN 0.260 nan 8.300 nan 0.000 0.474 134 W N 2.027 123.329 121.300 0.003 0.000 2.333 134 W HA -0.243 4.421 4.660 0.006 0.000 0.316 134 W C 2.099 178.552 176.519 -0.110 0.000 1.215 134 W CA 1.984 59.315 57.345 -0.024 0.000 1.278 134 W CB -1.156 28.301 29.460 -0.005 0.000 1.154 134 W HN 0.080 nan 8.180 nan 0.000 0.486 135 N N 0.231 119.034 118.700 0.171 0.000 2.166 135 N HA -0.213 4.533 4.740 0.010 0.000 0.186 135 N C 1.755 177.212 175.510 -0.088 0.000 1.019 135 N CA 1.753 54.818 53.050 0.025 0.000 0.856 135 N CB -0.976 37.475 38.487 -0.059 0.000 0.993 135 N HN 0.440 nan 8.380 nan 0.000 0.426 136 Q N -0.490 119.174 119.800 -0.226 0.000 2.124 136 Q HA -0.105 4.241 4.340 0.010 0.000 0.202 136 Q C 0.205 175.751 176.000 -0.757 0.000 0.977 136 Q CA 1.264 56.757 55.803 -0.516 0.000 0.850 136 Q CB 0.087 28.421 28.738 -0.672 0.000 0.901 136 Q HN 0.425 nan 8.270 nan 0.000 0.429 137 Y N -0.214 119.925 120.300 -0.268 0.000 2.751 137 Y HA 0.220 4.773 4.550 0.005 0.000 0.289 137 Y C 1.136 176.957 175.900 -0.131 0.000 1.110 137 Y CA -0.379 57.557 58.100 -0.274 0.000 1.251 137 Y CB 0.219 38.347 38.460 -0.554 0.000 1.178 137 Y HN 0.208 nan 8.280 nan 0.000 0.540 138 E N 0.768 121.002 120.200 0.055 0.000 2.118 138 E HA -0.224 4.132 4.350 0.010 0.000 0.195 138 E C 0.988 177.667 176.600 0.131 0.000 0.992 138 E CA 1.845 58.342 56.400 0.161 0.000 0.804 138 E CB 0.249 30.071 29.700 0.203 0.000 0.741 138 E HN 0.449 nan 8.360 nan 0.000 0.458 139 D N 0.102 120.555 120.400 0.088 0.000 2.097 139 D HA -0.158 4.488 4.640 0.010 0.000 0.195 139 D C 1.847 178.214 176.300 0.113 0.000 0.989 139 D CA 1.388 55.440 54.000 0.085 0.000 0.827 139 D CB -0.350 40.475 40.800 0.042 0.000 0.966 139 D HN 0.302 nan 8.370 nan 0.000 0.456 140 A N 0.766 123.663 122.820 0.128 0.000 1.902 140 A HA -0.111 4.214 4.320 0.010 0.000 0.217 140 A C 2.435 180.184 177.584 0.276 0.000 1.181 140 A CA 0.879 53.045 52.037 0.216 0.000 0.623 140 A CB -0.776 18.347 19.000 0.205 0.000 0.818 140 A HN 0.181 nan 8.150 nan 0.000 0.443 141 L N -0.264 121.035 121.223 0.127 0.000 2.046 141 L HA -0.195 4.151 4.340 0.010 0.000 0.208 141 L C 2.295 179.253 176.870 0.147 0.000 1.077 141 L CA 1.203 56.059 54.840 0.028 0.000 0.747 141 L CB -0.576 41.374 42.059 -0.182 0.000 0.896 141 L HN 0.360 nan 8.230 nan 0.000 0.432 142 N N -0.024 118.807 118.700 0.219 0.000 2.188 142 N HA -0.183 4.563 4.740 0.010 0.000 0.184 142 N C 1.900 177.594 175.510 0.307 0.000 1.018 142 N CA 1.052 54.294 53.050 0.320 0.000 0.858 142 N CB -0.261 38.378 38.487 0.253 0.000 0.989 142 N HN 0.257 nan 8.380 nan 0.000 0.426 143 R N 0.743 121.405 120.500 0.270 0.000 2.092 143 R HA 0.042 4.388 4.340 0.010 0.000 0.231 143 R C 1.936 178.523 176.300 0.477 0.000 1.119 143 R CA 1.208 57.479 56.100 0.284 0.000 0.970 143 R CB -0.110 30.283 30.300 0.156 0.000 0.864 143 R HN 0.168 nan 8.270 nan 0.000 0.440 144 A N 0.007 123.140 122.820 0.522 0.000 1.930 144 A HA -0.174 4.152 4.320 0.010 0.000 0.217 144 A C 1.776 179.579 177.584 0.366 0.000 1.175 144 A CA 0.993 53.253 52.037 0.372 0.000 0.627 144 A CB -0.840 18.197 19.000 0.061 0.000 0.815 144 A HN 0.634 nan 8.150 nan 0.000 0.443 145 W N 0.940 122.307 121.300 0.112 0.000 2.379 145 W HA -0.142 4.525 4.660 0.012 0.000 0.307 145 W C 2.213 178.795 176.519 0.106 0.000 1.200 145 W CA 1.715 59.112 57.345 0.088 0.000 1.297 145 W CB -0.782 28.722 29.460 0.072 0.000 1.140 145 W HN 0.526 nan 8.180 nan 0.000 0.507 146 Q N -0.747 119.207 119.800 0.256 0.000 2.079 146 Q HA -0.160 4.186 4.340 0.010 0.000 0.200 146 Q C 2.118 178.154 176.000 0.059 0.000 0.974 146 Q CA 2.037 57.885 55.803 0.075 0.000 0.840 146 Q CB -0.525 28.241 28.738 0.046 0.000 0.898 146 Q HN 0.091 nan 8.270 nan 0.000 0.430 147 V N -0.696 119.250 119.914 0.053 0.000 2.346 147 V HA -0.183 3.943 4.120 0.010 0.000 0.244 147 V C 1.151 177.067 176.094 -0.297 0.000 1.037 147 V CA 1.588 63.778 62.300 -0.183 0.000 1.029 147 V CB -0.294 31.335 31.823 -0.324 0.000 0.663 147 V HN 0.344 nan 8.190 nan 0.000 0.454 148 Y N -0.053 120.344 120.300 0.163 0.000 2.442 148 Y HA 0.498 5.054 4.550 0.010 0.000 0.250 148 Y C 1.950 177.986 175.900 0.227 0.000 1.113 148 Y CA 0.330 58.524 58.100 0.156 0.000 1.273 148 Y CB 0.174 38.684 38.460 0.084 0.000 1.138 148 Y HN 0.284 nan 8.280 nan 0.000 0.522 149 G N 0.579 109.624 108.800 0.408 0.000 2.148 149 G HA2 -0.271 3.695 3.960 0.010 0.000 0.254 149 G HA3 -0.271 3.695 3.960 0.010 0.000 0.254 149 G C -0.227 175.002 174.900 0.548 0.000 0.981 149 G CA 0.315 45.718 45.100 0.505 0.000 0.670 149 G HN 0.135 nan 8.290 nan 0.000 0.528 150 V N 2.919 122.979 119.914 0.243 0.000 2.383 150 V HA 0.458 4.584 4.120 0.010 0.000 0.275 150 V C -1.144 174.693 176.094 -0.428 0.000 1.036 150 V CA -1.537 60.574 62.300 -0.315 0.000 0.889 150 V CB 1.517 33.008 31.823 -0.552 0.000 0.985 150 V HN 0.237 nan 8.190 nan 0.000 0.459 151 P HA 0.202 nan 4.420 nan 0.000 0.272 151 P C -2.393 174.392 177.300 -0.857 0.000 1.223 151 P CA -1.651 60.794 63.100 -1.091 0.000 0.784 151 P CB 0.840 32.110 31.700 -0.717 0.000 0.923 152 P HA -0.215 nan 4.420 nan 0.000 0.216 152 P C 1.571 178.298 177.300 -0.955 0.000 1.150 152 P CA 1.839 64.371 63.100 -0.946 0.000 0.843 152 P CB -0.227 30.781 31.700 -1.152 0.000 0.787 153 E N -0.742 119.052 120.200 -0.676 0.000 2.153 153 E HA -0.158 4.197 4.350 0.010 0.000 0.194 153 E C 1.728 178.178 176.600 -0.251 0.000 0.988 153 E CA 1.051 57.288 56.400 -0.273 0.000 0.811 153 E CB -0.838 28.906 29.700 0.074 0.000 0.746 153 E HN 0.136 nan 8.360 nan 0.000 0.466 154 I N 1.560 121.888 120.570 -0.404 0.000 2.233 154 I HA -0.169 4.007 4.170 0.010 0.000 0.243 154 I C 2.596 178.338 176.117 -0.624 0.000 1.093 154 I CA 0.978 61.958 61.300 -0.535 0.000 1.380 154 I CB -0.729 36.723 38.000 -0.914 0.000 1.067 154 I HN 0.191 nan 8.210 nan 0.000 0.413 155 I N 0.187 120.370 120.570 -0.645 0.000 2.226 155 I HA -0.233 3.943 4.170 0.010 0.000 0.245 155 I C 2.564 178.498 176.117 -0.305 0.000 1.100 155 I CA 0.941 61.930 61.300 -0.519 0.000 1.374 155 I CB -0.416 37.319 38.000 -0.441 0.000 1.057 155 I HN -0.025 nan 8.210 nan 0.000 0.413 156 V N 1.145 120.921 119.914 -0.230 0.000 2.407 156 V HA -0.193 3.933 4.120 0.010 0.000 0.248 156 V C 2.585 178.745 176.094 0.110 0.000 1.055 156 V CA 2.146 64.487 62.300 0.069 0.000 1.049 156 V CB -1.310 30.547 31.823 0.057 0.000 0.662 156 V HN 0.573 nan 8.190 nan 0.000 0.455 157 G N -0.124 108.632 108.800 -0.073 0.000 2.402 157 G HA2 -0.171 3.795 3.960 0.010 0.000 0.216 157 G HA3 -0.171 3.795 3.960 0.010 0.000 0.216 157 G C 1.504 176.203 174.900 -0.335 0.000 1.162 157 G CA 0.678 45.702 45.100 -0.128 0.000 0.777 157 G HN 0.358 nan 8.290 nan 0.000 0.539 158 I N 1.090 121.416 120.570 -0.407 0.000 2.142 158 I HA -0.090 4.086 4.170 0.010 0.000 0.240 158 I C 2.809 178.641 176.117 -0.475 0.000 1.078 158 I CA 1.106 62.105 61.300 -0.502 0.000 1.343 158 I CB -0.834 36.796 38.000 -0.618 0.000 1.046 158 I HN 0.165 nan 8.210 nan 0.000 0.405 159 I N 0.612 120.915 120.570 -0.445 0.000 2.454 159 I HA -0.186 3.990 4.170 0.010 0.000 0.254 159 I C 2.579 178.118 176.117 -0.964 0.000 1.156 159 I CA 1.231 62.223 61.300 -0.513 0.000 1.433 159 I CB -0.727 37.039 38.000 -0.389 0.000 1.082 159 I HN 0.232 nan 8.210 nan 0.000 0.432 160 G N 0.507 108.580 108.800 -1.211 0.000 2.404 160 G HA2 -0.147 3.819 3.960 0.010 0.000 0.214 160 G HA3 -0.147 3.819 3.960 0.010 0.000 0.214 160 G C 1.685 175.989 174.900 -0.994 0.000 1.189 160 G CA 0.592 44.525 45.100 -1.946 0.000 0.789 160 G HN 0.214 nan 8.290 nan 0.000 0.533 161 V N 0.728 120.244 119.914 -0.664 0.000 2.427 161 V HA -0.095 4.031 4.120 0.010 0.000 0.248 161 V C 2.818 178.719 176.094 -0.322 0.000 1.051 161 V CA 1.799 63.756 62.300 -0.571 0.000 1.048 161 V CB -0.193 31.105 31.823 -0.875 0.000 0.666 161 V HN 0.286 nan 8.190 nan 0.000 0.456 162 E N 0.688 120.701 120.200 -0.312 0.000 2.047 162 E HA -0.121 4.234 4.350 0.010 0.000 0.191 162 E C 2.035 178.524 176.600 -0.185 0.000 0.987 162 E CA 2.046 58.349 56.400 -0.162 0.000 0.799 162 E CB -0.239 29.392 29.700 -0.115 0.000 0.752 162 E HN 0.766 nan 8.360 nan 0.000 0.449 163 T N -3.557 110.815 114.554 -0.304 0.000 3.328 163 T HA 0.298 4.654 4.350 0.010 0.000 0.305 163 T C 0.250 174.763 174.700 -0.313 0.000 0.939 163 T CA -0.441 61.496 62.100 -0.271 0.000 0.950 163 T CB 0.262 68.959 68.868 -0.285 0.000 1.182 163 T HN 0.039 nan 8.240 nan 0.000 0.545 164 R N 1.462 121.671 120.500 -0.485 0.000 3.416 164 R HA -0.142 4.204 4.340 0.010 0.000 0.263 164 R C -0.624 175.575 176.300 -0.168 0.000 1.053 164 R CA 0.675 56.492 56.100 -0.472 0.000 0.705 164 R CB -2.294 27.926 30.300 -0.133 0.000 1.124 164 R HN 0.676 nan 8.270 nan 0.000 0.444 165 W N -1.550 119.632 121.300 -0.197 0.000 5.721 165 W HA -0.241 4.416 4.660 -0.005 0.000 0.406 165 W C 1.076 177.566 176.519 -0.049 0.000 1.576 165 W CA 1.269 58.479 57.345 -0.224 0.000 0.977 165 W CB -2.327 26.951 29.460 -0.304 0.000 2.771 165 W HN 0.923 nan 8.180 nan 0.000 1.435 166 G N -1.127 107.511 108.800 -0.270 0.000 2.176 166 G HA2 -0.390 3.576 3.960 0.010 0.000 0.253 166 G HA3 -0.390 3.576 3.960 0.010 0.000 0.253 166 G C 1.225 176.005 174.900 -0.200 0.000 0.979 166 G CA 0.635 45.386 45.100 -0.583 0.000 0.641 166 G HN 0.427 nan 8.290 nan 0.000 0.530 167 R N -0.754 119.703 120.500 -0.071 0.000 2.161 167 R HA 0.301 4.647 4.340 0.010 0.000 0.213 167 R C 0.566 176.836 176.300 -0.050 0.000 1.055 167 R CA 1.345 57.435 56.100 -0.016 0.000 0.996 167 R CB 0.407 30.730 30.300 0.038 0.000 0.901 167 R HN 0.368 nan 8.270 nan 0.000 0.456 168 V N 1.479 121.337 119.914 -0.094 0.000 2.383 168 V HA 0.203 4.329 4.120 0.010 0.000 0.264 168 V C 0.197 176.228 176.094 -0.104 0.000 1.001 168 V CA -0.134 62.114 62.300 -0.087 0.000 0.828 168 V CB 1.323 33.092 31.823 -0.090 0.000 1.069 168 V HN 0.228 nan 8.190 nan 0.000 0.451 169 M N 1.789 121.343 119.600 -0.075 0.000 2.371 169 M HA 0.452 4.938 4.480 0.010 0.000 0.246 169 M C 0.951 177.258 176.300 0.011 0.000 1.103 169 M CA 0.469 55.737 55.300 -0.054 0.000 1.010 169 M CB 0.845 33.430 32.600 -0.026 0.000 1.457 169 M HN 0.774 nan 8.290 nan 0.000 0.486 170 G N 1.465 110.264 108.800 -0.002 0.000 2.674 170 G HA2 -0.138 3.828 3.960 0.010 0.000 0.686 170 G HA3 -0.138 3.828 3.960 0.010 0.000 0.686 170 G C -0.413 174.513 174.900 0.043 0.000 1.195 170 G CA -0.838 44.268 45.100 0.011 0.000 0.776 170 G HN 0.402 nan 8.290 nan 0.000 0.654 171 K N -0.304 120.120 120.400 0.040 0.000 2.438 171 K HA 0.231 4.557 4.320 0.010 0.000 0.206 171 K C 0.613 177.258 176.600 0.076 0.000 1.081 171 K CA 0.199 56.516 56.287 0.051 0.000 1.053 171 K CB 1.086 33.606 32.500 0.032 0.000 0.908 171 K HN 0.523 nan 8.250 nan 0.000 0.556 172 T N 2.060 116.680 114.554 0.110 0.000 2.806 172 T HA 0.249 4.605 4.350 0.010 0.000 0.290 172 T C 0.045 174.771 174.700 0.042 0.000 0.966 172 T CA -0.551 61.612 62.100 0.105 0.000 1.060 172 T CB 1.022 70.006 68.868 0.194 0.000 0.927 172 T HN 0.059 nan 8.240 nan 0.000 0.485 173 R N 2.852 123.357 120.500 0.009 0.000 2.484 173 R HA 0.098 4.444 4.340 0.010 0.000 0.293 173 R C 1.267 177.517 176.300 -0.083 0.000 1.023 173 R CA -0.506 55.587 56.100 -0.011 0.000 1.037 173 R CB 0.320 30.620 30.300 -0.001 0.000 0.951 173 R HN 0.546 nan 8.270 nan 0.000 0.418 174 I N 3.156 123.642 120.570 -0.140 0.000 2.194 174 I HA -0.300 3.875 4.170 0.010 0.000 0.246 174 I C 2.230 178.044 176.117 -0.505 0.000 1.093 174 I CA 1.320 62.389 61.300 -0.385 0.000 1.355 174 I CB -0.832 36.754 38.000 -0.690 0.000 1.046 174 I HN 0.618 nan 8.210 nan 0.000 0.413 175 L N 1.200 122.215 121.223 -0.346 0.000 2.042 175 L HA -0.221 4.125 4.340 0.010 0.000 0.210 175 L C 2.103 178.870 176.870 -0.171 0.000 1.076 175 L CA 1.968 56.701 54.840 -0.178 0.000 0.749 175 L CB -0.707 41.404 42.059 0.087 0.000 0.893 175 L HN 0.166 nan 8.230 nan 0.000 0.432 176 D N -0.102 120.233 120.400 -0.108 0.000 2.084 176 D HA -0.178 4.468 4.640 0.010 0.000 0.194 176 D C 2.206 178.408 176.300 -0.162 0.000 0.990 176 D CA 1.645 55.605 54.000 -0.067 0.000 0.826 176 D CB -0.386 40.387 40.800 -0.046 0.000 0.971 176 D HN 0.491 nan 8.370 nan 0.000 0.453 177 A N 0.914 123.598 122.820 -0.227 0.000 1.865 177 A HA -0.149 4.176 4.320 0.010 0.000 0.217 177 A C 2.457 179.805 177.584 -0.393 0.000 1.191 177 A CA 1.173 53.026 52.037 -0.306 0.000 0.623 177 A CB -0.910 17.937 19.000 -0.256 0.000 0.826 177 A HN 0.212 nan 8.150 nan 0.000 0.444 178 L N -1.025 119.959 121.223 -0.398 0.000 2.093 178 L HA -0.147 4.199 4.340 0.010 0.000 0.208 178 L C 3.068 179.573 176.870 -0.608 0.000 1.085 178 L CA 0.936 55.515 54.840 -0.436 0.000 0.755 178 L CB -0.565 41.272 42.059 -0.369 0.000 0.904 178 L HN 0.457 nan 8.230 nan 0.000 0.435 179 A N -0.358 122.068 122.820 -0.657 0.000 1.898 179 A HA -0.166 4.160 4.320 0.010 0.000 0.216 179 A C 2.367 179.394 177.584 -0.928 0.000 1.181 179 A CA 2.139 53.504 52.037 -1.121 0.000 0.620 179 A CB -0.814 17.659 19.000 -0.878 0.000 0.819 179 A HN 0.337 nan 8.150 nan 0.000 0.442 180 T N 0.509 114.855 114.554 -0.346 0.000 2.708 180 T HA -0.097 4.259 4.350 0.010 0.000 0.266 180 T C 1.751 176.341 174.700 -0.183 0.000 1.037 180 T CA 1.591 63.665 62.100 -0.043 0.000 1.146 180 T CB -0.361 68.462 68.868 -0.076 0.000 0.865 180 T HN 0.360 nan 8.240 nan 0.000 0.435 181 L N 0.597 121.590 121.223 -0.383 0.000 2.217 181 L HA -0.000 4.346 4.340 0.010 0.000 0.211 181 L C 2.663 179.454 176.870 -0.131 0.000 1.107 181 L CA 0.725 55.339 54.840 -0.376 0.000 0.783 181 L CB -0.274 41.223 42.059 -0.937 0.000 0.919 181 L HN 0.212 nan 8.230 nan 0.000 0.442 182 S N -0.738 114.746 115.700 -0.360 0.000 2.406 182 S HA 0.048 4.524 4.470 0.010 0.000 0.224 182 S C 1.428 175.967 174.600 -0.103 0.000 1.030 182 S CA 0.737 58.730 58.200 -0.346 0.000 0.958 182 S CB -0.006 62.656 63.200 -0.896 0.000 0.811 182 S HN 0.266 nan 8.310 nan 0.000 0.489 183 F N 1.129 121.021 119.950 -0.096 0.000 2.717 183 F HA 0.370 4.904 4.527 0.011 0.000 0.295 183 F C 0.784 176.653 175.800 0.115 0.000 1.117 183 F CA -0.395 57.595 58.000 -0.016 0.000 1.361 183 F CB -0.608 38.316 39.000 -0.126 0.000 1.112 183 F HN 0.071 nan 8.300 nan 0.000 0.594 184 N N -1.442 117.430 118.700 0.287 0.000 2.451 184 N HA 0.077 4.823 4.740 0.010 0.000 0.271 184 N C -1.171 174.493 175.510 0.257 0.000 1.410 184 N CA 0.067 53.264 53.050 0.245 0.000 0.884 184 N CB 0.526 39.156 38.487 0.238 0.000 1.332 184 N HN 0.049 nan 8.380 nan 0.000 0.498 185 Y N -0.215 120.121 120.300 0.059 0.000 2.517 185 Y HA 0.346 4.903 4.550 0.011 0.000 0.328 185 Y C -2.382 173.564 175.900 0.078 0.000 1.130 185 Y CA -1.988 56.139 58.100 0.045 0.000 1.280 185 Y CB 1.261 39.724 38.460 0.003 0.000 1.101 185 Y HN 0.009 nan 8.280 nan 0.000 0.610 186 P HA -0.242 nan 4.420 nan 0.000 0.216 186 P C 1.644 178.876 177.300 -0.113 0.000 1.154 186 P CA 1.848 64.911 63.100 -0.061 0.000 0.865 186 P CB 0.242 31.902 31.700 -0.066 0.000 0.789 187 R N -0.136 120.169 120.500 -0.325 0.000 2.103 187 R HA -0.109 4.237 4.340 0.010 0.000 0.242 187 R C 1.148 177.435 176.300 -0.022 0.000 1.142 187 R CA 1.549 57.509 56.100 -0.234 0.000 0.960 187 R CB -0.019 30.044 30.300 -0.394 0.000 0.858 187 R HN 0.146 nan 8.270 nan 0.000 0.439 188 R N -1.383 119.201 120.500 0.141 0.000 2.659 188 R HA 0.260 4.606 4.340 0.010 0.000 0.418 188 R C 0.981 177.539 176.300 0.429 0.000 1.076 188 R CA 0.256 56.568 56.100 0.353 0.000 1.093 188 R CB 1.206 31.859 30.300 0.588 0.000 1.400 188 R HN 0.135 nan 8.270 nan 0.000 0.583 189 A N 1.604 124.590 122.820 0.277 0.000 1.908 189 A HA -0.200 4.126 4.320 0.010 0.000 0.218 189 A C 1.848 179.542 177.584 0.183 0.000 1.181 189 A CA 1.347 53.524 52.037 0.234 0.000 0.627 189 A CB -0.074 19.024 19.000 0.164 0.000 0.818 189 A HN 0.338 nan 8.150 nan 0.000 0.445 190 E N -1.809 118.480 120.200 0.149 0.000 2.072 190 E HA -0.189 4.167 4.350 0.010 0.000 0.191 190 E C 1.910 178.558 176.600 0.080 0.000 0.985 190 E CA 1.377 57.843 56.400 0.111 0.000 0.801 190 E CB -0.311 29.445 29.700 0.092 0.000 0.750 190 E HN 0.799 nan 8.360 nan 0.000 0.452 191 Y N 0.523 120.789 120.300 -0.057 0.000 2.145 191 Y HA -0.233 4.322 4.550 0.009 0.000 0.286 191 Y C 1.789 177.515 175.900 -0.290 0.000 1.145 191 Y CA 1.521 59.490 58.100 -0.219 0.000 1.148 191 Y CB -0.357 37.872 38.460 -0.386 0.000 0.981 191 Y HN -0.071 nan 8.280 nan 0.000 0.507 192 F N 0.253 120.130 119.950 -0.122 0.000 2.325 192 F HA -0.114 4.419 4.527 0.010 0.000 0.299 192 F C 2.805 178.449 175.800 -0.260 0.000 1.090 192 F CA 1.257 59.099 58.000 -0.263 0.000 1.392 192 F CB -0.924 37.992 39.000 -0.139 0.000 1.053 192 F HN 0.190 nan 8.300 nan 0.000 0.521 193 S N -0.445 115.245 115.700 -0.017 0.000 2.383 193 S HA -0.075 4.401 4.470 0.010 0.000 0.227 193 S C 2.433 177.076 174.600 0.071 0.000 1.026 193 S CA 1.032 59.233 58.200 0.001 0.000 0.981 193 S CB -1.322 61.964 63.200 0.143 0.000 0.818 193 S HN 0.331 nan 8.310 nan 0.000 0.472 194 G N 1.738 110.524 108.800 -0.023 0.000 2.408 194 G HA2 -0.110 3.855 3.960 0.010 0.000 0.217 194 G HA3 -0.110 3.855 3.960 0.010 0.000 0.217 194 G C 1.520 176.375 174.900 -0.075 0.000 1.150 194 G CA 0.641 45.721 45.100 -0.033 0.000 0.776 194 G HN 0.475 nan 8.290 nan 0.000 0.542 195 E N 0.050 120.123 120.200 -0.212 0.000 2.106 195 E HA -0.060 4.296 4.350 0.010 0.000 0.192 195 E C 2.468 179.072 176.600 0.007 0.000 0.984 195 E CA 0.457 56.762 56.400 -0.158 0.000 0.806 195 E CB -0.354 29.184 29.700 -0.271 0.000 0.750 195 E HN 0.389 nan 8.360 nan 0.000 0.458 196 L N 1.756 122.971 121.223 -0.013 0.000 2.056 196 L HA -0.138 4.208 4.340 0.010 0.000 0.207 196 L C 2.332 179.346 176.870 0.240 0.000 1.078 196 L CA 1.909 56.767 54.840 0.029 0.000 0.749 196 L CB -0.496 41.367 42.059 -0.326 0.000 0.901 196 L HN 0.090 nan 8.230 nan 0.000 0.433 197 E N -1.224 119.154 120.200 0.297 0.000 2.038 197 E HA -0.248 4.108 4.350 0.010 0.000 0.195 197 E C 1.846 178.489 176.600 0.071 0.000 1.000 197 E CA 2.058 58.593 56.400 0.225 0.000 0.803 197 E CB -0.156 29.649 29.700 0.176 0.000 0.750 197 E HN 0.538 nan 8.360 nan 0.000 0.448 198 T N 0.609 115.213 114.554 0.082 0.000 2.788 198 T HA -0.150 4.206 4.350 0.010 0.000 0.268 198 T C 1.353 176.116 174.700 0.105 0.000 1.044 198 T CA 1.195 63.340 62.100 0.075 0.000 1.139 198 T CB -0.449 68.473 68.868 0.090 0.000 0.867 198 T HN 0.264 nan 8.240 nan 0.000 0.454 199 F N 2.017 121.972 119.950 0.008 0.000 2.069 199 F HA -0.040 4.493 4.527 0.009 0.000 0.298 199 F C 1.879 177.692 175.800 0.022 0.000 1.113 199 F CA 1.143 59.141 58.000 -0.003 0.000 1.214 199 F CB -0.646 38.350 39.000 -0.005 0.000 0.978 199 F HN 0.049 nan 8.300 nan 0.000 0.474 200 L N -0.223 120.943 121.223 -0.095 0.000 2.083 200 L HA -0.236 4.110 4.340 0.010 0.000 0.209 200 L C 2.512 179.390 176.870 0.013 0.000 1.083 200 L CA 1.118 55.894 54.840 -0.106 0.000 0.752 200 L CB -0.779 41.308 42.059 0.047 0.000 0.899 200 L HN 0.252 nan 8.230 nan 0.000 0.433 201 L N -0.972 120.258 121.223 0.011 0.000 2.093 201 L HA -0.217 4.129 4.340 0.010 0.000 0.208 201 L C 2.651 179.513 176.870 -0.014 0.000 1.085 201 L CA 1.112 55.973 54.840 0.035 0.000 0.755 201 L CB -0.370 41.654 42.059 -0.057 0.000 0.904 201 L HN 0.364 nan 8.230 nan 0.000 0.435 202 M N -0.040 119.507 119.600 -0.089 0.000 2.086 202 M HA -0.203 4.283 4.480 0.010 0.000 0.261 202 M C 2.384 178.555 176.300 -0.216 0.000 1.067 202 M CA 2.081 57.269 55.300 -0.187 0.000 1.116 202 M CB -0.119 32.192 32.600 -0.481 0.000 1.348 202 M HN 0.237 nan 8.290 nan 0.000 0.407 203 A N 1.013 123.637 122.820 -0.326 0.000 1.877 203 A HA -0.230 4.096 4.320 0.010 0.000 0.216 203 A C 2.272 179.778 177.584 -0.130 0.000 1.186 203 A CA 1.993 53.860 52.037 -0.283 0.000 0.620 203 A CB -0.949 17.782 19.000 -0.449 0.000 0.822 203 A HN 0.675 nan 8.150 nan 0.000 0.443 204 R N -0.296 120.149 120.500 -0.090 0.000 2.080 204 R HA -0.206 4.140 4.340 0.010 0.000 0.236 204 R C 1.481 177.758 176.300 -0.038 0.000 1.137 204 R CA 2.187 58.245 56.100 -0.069 0.000 0.943 204 R CB -0.570 29.681 30.300 -0.083 0.000 0.846 204 R HN 0.444 nan 8.270 nan 0.000 0.431 205 D N 0.646 121.041 120.400 -0.007 0.000 2.084 205 D HA -0.131 4.515 4.640 0.010 0.000 0.194 205 D C 1.456 177.794 176.300 0.063 0.000 0.990 205 D CA 1.137 55.157 54.000 0.033 0.000 0.826 205 D CB -0.237 40.608 40.800 0.076 0.000 0.971 205 D HN 0.291 nan 8.370 nan 0.000 0.453 206 E N 1.135 121.379 120.200 0.073 0.000 2.463 206 E HA -0.071 4.285 4.350 0.010 0.000 0.191 206 E C 0.429 177.085 176.600 0.093 0.000 1.083 206 E CA 0.037 56.517 56.400 0.134 0.000 0.872 206 E CB -0.332 29.447 29.700 0.132 0.000 0.966 206 E HN 0.496 nan 8.360 nan 0.000 0.491 207 Q N 0.078 119.902 119.800 0.039 0.000 2.437 207 Q HA -0.197 4.149 4.340 0.010 0.000 0.274 207 Q C -1.010 174.981 176.000 -0.015 0.000 1.165 207 Q CA 0.953 56.762 55.803 0.010 0.000 0.925 207 Q CB -2.012 26.746 28.738 0.033 0.000 1.327 207 Q HN 0.080 nan 8.270 nan 0.000 0.505 208 D N 1.337 121.715 120.400 -0.037 0.000 2.294 208 D HA 0.288 4.934 4.640 0.010 0.000 0.250 208 D C -0.285 175.976 176.300 -0.065 0.000 1.058 208 D CA -0.353 53.613 54.000 -0.056 0.000 0.950 208 D CB 1.038 41.796 40.800 -0.069 0.000 1.158 208 D HN 0.247 nan 8.370 nan 0.000 0.453 209 D N 0.962 121.332 120.400 -0.051 0.000 2.316 209 D HA 0.106 4.752 4.640 0.010 0.000 0.245 209 D C -1.492 174.800 176.300 -0.013 0.000 1.171 209 D CA -1.963 52.021 54.000 -0.028 0.000 0.856 209 D CB 1.316 42.106 40.800 -0.016 0.000 1.090 209 D HN -0.069 nan 8.370 nan 0.000 0.476 210 P HA -0.180 nan 4.420 nan 0.000 0.217 210 P C 1.485 178.928 177.300 0.237 0.000 1.148 210 P CA 0.946 64.079 63.100 0.054 0.000 0.834 210 P CB 0.331 32.058 31.700 0.044 0.000 0.783 211 L N -1.093 120.208 121.223 0.131 0.000 2.395 211 L HA 0.010 4.356 4.340 0.010 0.000 0.218 211 L C 1.997 178.905 176.870 0.064 0.000 1.130 211 L CA 0.943 55.847 54.840 0.106 0.000 0.826 211 L CB -0.846 41.257 42.059 0.073 0.000 0.941 211 L HN -0.020 nan 8.230 nan 0.000 0.451 212 N N -0.630 118.091 118.700 0.035 0.000 2.422 212 N HA 0.107 4.853 4.740 0.010 0.000 0.181 212 N C 0.059 175.530 175.510 -0.065 0.000 1.080 212 N CA -0.088 52.947 53.050 -0.025 0.000 0.893 212 N CB 0.332 38.783 38.487 -0.061 0.000 0.973 212 N HN 0.194 nan 8.380 nan 0.000 0.456 213 L N 1.525 122.750 121.223 0.003 0.000 2.305 213 L HA 0.316 4.662 4.340 0.010 0.000 0.281 213 L C 0.035 176.942 176.870 0.060 0.000 1.085 213 L CA -0.087 54.737 54.840 -0.026 0.000 0.813 213 L CB 0.979 43.151 42.059 0.188 0.000 1.157 213 L HN -0.052 nan 8.230 nan 0.000 0.436 214 K N 1.625 122.067 120.400 0.069 0.000 2.340 214 K HA 0.879 5.205 4.320 0.010 0.000 0.244 214 K C -0.059 176.694 176.600 0.256 0.000 0.973 214 K CA -0.677 55.683 56.287 0.121 0.000 0.828 214 K CB 2.479 35.019 32.500 0.066 0.000 1.226 214 K HN 0.751 nan 8.250 nan 0.000 0.437 215 G N -0.007 108.888 108.800 0.158 0.000 2.450 215 G HA2 0.166 4.132 3.960 0.010 0.000 0.273 215 G HA3 0.166 4.132 3.960 0.010 0.000 0.273 215 G C -0.988 173.961 174.900 0.081 0.000 1.221 215 G CA -0.498 44.686 45.100 0.139 0.000 0.900 215 G HN 0.588 nan 8.290 nan 0.000 0.483 216 S N -0.788 114.943 115.700 0.051 0.000 2.634 216 S HA 0.439 4.915 4.470 0.010 0.000 0.261 216 S C 0.988 175.683 174.600 0.157 0.000 1.271 216 S CA -0.223 58.007 58.200 0.050 0.000 0.985 216 S CB 0.652 63.857 63.200 0.007 0.000 0.968 216 S HN 0.455 nan 8.310 nan 0.000 0.568 217 F N -0.061 119.838 119.950 -0.084 0.000 2.408 217 F HA 0.000 4.535 4.527 0.013 0.000 0.300 217 F C 2.374 178.066 175.800 -0.180 0.000 1.090 217 F CA 0.444 58.368 58.000 -0.127 0.000 1.427 217 F CB -0.121 38.807 39.000 -0.118 0.000 1.070 217 F HN 0.745 nan 8.300 nan 0.000 0.549 218 A N -0.544 122.311 122.820 0.058 0.000 2.348 218 A HA 0.434 4.760 4.320 0.010 0.000 0.224 218 A C 1.614 179.211 177.584 0.021 0.000 1.227 218 A CA 0.720 52.754 52.037 -0.005 0.000 0.885 218 A CB -0.307 18.765 19.000 0.120 0.000 0.933 218 A HN 0.435 nan 8.150 nan 0.000 0.506 219 G N -1.546 107.239 108.800 -0.025 0.000 2.141 219 G HA2 0.131 4.097 3.960 0.010 0.000 0.231 219 G HA3 0.131 4.097 3.960 0.010 0.000 0.231 219 G C 0.381 175.272 174.900 -0.014 0.000 0.984 219 G CA 0.185 45.244 45.100 -0.069 0.000 0.660 219 G HN 1.528 nan 8.290 nan 0.000 0.525 220 A N -0.110 122.721 122.820 0.018 0.000 2.388 220 A HA 0.835 5.161 4.320 0.010 0.000 0.257 220 A C 0.386 177.972 177.584 0.004 0.000 1.095 220 A CA 0.473 52.519 52.037 0.015 0.000 0.791 220 A CB 0.360 19.359 19.000 -0.003 0.000 1.029 220 A HN 0.666 nan 8.150 nan 0.000 0.489 221 M N 1.502 121.079 119.600 -0.039 0.000 2.530 221 M HA 0.610 5.096 4.480 0.010 0.000 0.307 221 M C 0.604 176.574 176.300 -0.550 0.000 1.161 221 M CA 0.351 55.514 55.300 -0.228 0.000 0.903 221 M CB 2.193 34.642 32.600 -0.251 0.000 1.711 221 M HN 1.488 nan 8.290 nan 0.000 0.451 222 G N 0.351 108.553 108.800 -0.997 0.000 2.697 222 G HA2 -0.289 3.677 3.960 0.010 0.000 0.240 222 G HA3 -0.289 3.677 3.960 0.010 0.000 0.240 222 G C -0.079 174.568 174.900 -0.421 0.000 1.346 222 G CA 0.265 44.721 45.100 -1.073 0.000 0.887 222 G HN 0.809 nan 8.290 nan 0.000 0.569 223 Y N 0.622 120.712 120.300 -0.350 0.000 2.151 223 Y HA -0.037 4.521 4.550 0.013 0.000 0.284 223 Y C 3.044 178.819 175.900 -0.209 0.000 1.166 223 Y CA 2.883 60.855 58.100 -0.214 0.000 1.163 223 Y CB -0.324 38.043 38.460 -0.154 0.000 0.974 223 Y HN 0.708 nan 8.280 nan 0.000 0.511 224 G N -1.661 107.118 108.800 -0.035 0.000 3.088 224 G HA2 0.022 3.988 3.960 0.010 0.000 0.217 224 G HA3 0.022 3.988 3.960 0.010 0.000 0.217 224 G C 0.042 175.058 174.900 0.194 0.000 1.159 224 G CA -0.066 45.071 45.100 0.061 0.000 0.760 224 G HN 0.173 nan 8.290 nan 0.000 0.550 225 Q N -0.721 119.101 119.800 0.036 0.000 2.453 225 Q HA -0.170 4.176 4.340 0.010 0.000 0.330 225 Q C -0.716 175.356 176.000 0.121 0.000 1.417 225 Q CA 0.518 56.340 55.803 0.030 0.000 0.902 225 Q CB -1.950 26.796 28.738 0.013 0.000 1.154 225 Q HN 0.412 nan 8.270 nan 0.000 0.395 226 F N 0.512 120.384 119.950 -0.130 0.000 2.443 226 F HA 0.254 4.787 4.527 0.010 0.000 0.353 226 F C 1.316 177.091 175.800 -0.042 0.000 1.101 226 F CA -0.458 57.485 58.000 -0.095 0.000 1.226 226 F CB 0.609 39.604 39.000 -0.009 0.000 1.140 226 F HN 0.132 nan 8.300 nan 0.000 0.557 227 M N 5.651 125.262 119.600 0.017 0.000 2.228 227 M HA 0.172 4.658 4.480 0.010 0.000 0.326 227 M C -1.246 175.135 176.300 0.136 0.000 1.122 227 M CA -2.163 53.167 55.300 0.051 0.000 1.161 227 M CB 0.377 32.984 32.600 0.011 0.000 1.437 227 M HN 0.238 nan 8.290 nan 0.000 0.465 228 P HA -0.155 nan 4.420 nan 0.000 0.216 228 P C 1.374 178.804 177.300 0.217 0.000 1.153 228 P CA 1.918 65.143 63.100 0.209 0.000 0.858 228 P CB 0.010 31.816 31.700 0.176 0.000 0.789 229 S N -1.912 113.845 115.700 0.095 0.000 2.399 229 S HA -0.102 4.374 4.470 0.010 0.000 0.231 229 S C 2.019 176.649 174.600 0.051 0.000 1.022 229 S CA 1.555 59.787 58.200 0.054 0.000 0.983 229 S CB -1.353 61.848 63.200 0.002 0.000 0.803 229 S HN 0.039 nan 8.310 nan 0.000 0.480 230 S N 0.768 116.514 115.700 0.077 0.000 2.406 230 S HA 0.035 4.511 4.470 0.010 0.000 0.228 230 S C 1.476 176.225 174.600 0.247 0.000 1.020 230 S CA 0.862 59.100 58.200 0.064 0.000 0.965 230 S CB -0.576 62.390 63.200 -0.390 0.000 0.798 230 S HN 0.747 nan 8.310 nan 0.000 0.488 231 Y N 2.691 123.165 120.300 0.290 0.000 2.145 231 Y HA -0.118 4.437 4.550 0.009 0.000 0.286 231 Y C 2.262 178.273 175.900 0.184 0.000 1.145 231 Y CA 1.972 60.290 58.100 0.364 0.000 1.148 231 Y CB -0.297 38.321 38.460 0.263 0.000 0.981 231 Y HN 0.056 nan 8.280 nan 0.000 0.507 232 K N 0.016 120.442 120.400 0.044 0.000 2.057 232 K HA -0.224 4.101 4.320 0.010 0.000 0.207 232 K C 1.928 178.387 176.600 -0.235 0.000 1.049 232 K CA 2.157 58.375 56.287 -0.114 0.000 0.931 232 K CB -0.155 32.382 32.500 0.062 0.000 0.714 232 K HN 0.562 nan 8.250 nan 0.000 0.440 233 Q N -1.586 118.016 119.800 -0.329 0.000 2.302 233 Q HA -0.046 4.300 4.340 0.010 0.000 0.202 233 Q C 0.757 176.306 176.000 -0.751 0.000 0.936 233 Q CA 0.838 56.248 55.803 -0.655 0.000 0.886 233 Q CB 0.396 28.478 28.738 -1.093 0.000 0.986 233 Q HN 0.399 nan 8.270 nan 0.000 0.487 234 Y N -1.124 119.207 120.300 0.052 0.000 2.425 234 Y HA 0.424 4.979 4.550 0.009 0.000 0.261 234 Y C 0.520 176.558 175.900 0.229 0.000 1.084 234 Y CA -0.668 57.520 58.100 0.145 0.000 1.248 234 Y CB 0.313 38.900 38.460 0.212 0.000 1.270 234 Y HN -0.104 nan 8.280 nan 0.000 0.524 235 A N 1.845 124.862 122.820 0.328 0.000 2.462 235 A HA 0.535 4.861 4.320 0.010 0.000 0.243 235 A C 0.068 177.669 177.584 0.027 0.000 1.076 235 A CA 0.048 52.172 52.037 0.145 0.000 0.773 235 A CB -0.081 18.947 19.000 0.046 0.000 1.010 235 A HN 0.270 nan 8.150 nan 0.000 0.493 236 V N -0.255 119.684 119.914 0.043 0.000 2.962 236 V HA 0.606 4.731 4.120 0.010 0.000 0.313 236 V C -0.466 175.712 176.094 0.140 0.000 1.099 236 V CA -0.856 61.505 62.300 0.101 0.000 0.971 236 V CB 2.011 33.943 31.823 0.182 0.000 1.028 236 V HN 0.770 nan 8.190 nan 0.000 0.430 237 D N 1.867 122.364 120.400 0.161 0.000 2.551 237 D HA 0.202 4.848 4.640 0.010 0.000 0.223 237 D C 0.440 176.882 176.300 0.236 0.000 1.144 237 D CA -0.317 53.785 54.000 0.170 0.000 1.025 237 D CB -0.020 40.854 40.800 0.124 0.000 1.085 237 D HN 0.523 nan 8.370 nan 0.000 0.506 238 F N 1.558 121.545 119.950 0.062 0.000 2.407 238 F HA -0.070 4.462 4.527 0.009 0.000 0.299 238 F C 2.406 178.237 175.800 0.053 0.000 1.097 238 F CA 1.007 59.049 58.000 0.070 0.000 1.422 238 F CB -0.073 38.965 39.000 0.064 0.000 1.067 238 F HN 0.372 nan 8.300 nan 0.000 0.539 239 S N -0.844 114.918 115.700 0.104 0.000 2.461 239 S HA 0.170 4.646 4.470 0.010 0.000 0.228 239 S C 1.881 176.481 174.600 0.001 0.000 1.005 239 S CA 0.618 58.833 58.200 0.025 0.000 0.942 239 S CB -0.517 62.722 63.200 0.066 0.000 0.776 239 S HN 0.653 nan 8.310 nan 0.000 0.514 240 G N 2.466 111.283 108.800 0.029 0.000 2.143 240 G HA2 -0.263 3.703 3.960 0.010 0.000 0.248 240 G HA3 -0.263 3.703 3.960 0.010 0.000 0.248 240 G C 0.262 175.192 174.900 0.050 0.000 0.991 240 G CA 0.435 45.549 45.100 0.023 0.000 0.689 240 G HN 0.769 nan 8.290 nan 0.000 0.522 241 D N -0.274 120.178 120.400 0.088 0.000 2.328 241 D HA 0.358 5.004 4.640 0.010 0.000 0.221 241 D C 1.791 178.197 176.300 0.176 0.000 1.072 241 D CA 0.535 54.608 54.000 0.123 0.000 0.850 241 D CB -0.518 40.363 40.800 0.134 0.000 0.922 241 D HN 1.553 nan 8.370 nan 0.000 0.516 242 G N -0.110 108.752 108.800 0.103 0.000 2.176 242 G HA2 -0.228 3.737 3.960 0.010 0.000 0.253 242 G HA3 -0.228 3.737 3.960 0.010 0.000 0.253 242 G C 0.000 174.813 174.900 -0.146 0.000 0.979 242 G CA 0.093 45.188 45.100 -0.009 0.000 0.641 242 G HN 0.580 nan 8.290 nan 0.000 0.530 243 H N -0.660 118.459 119.070 0.081 0.000 2.538 243 H HA 0.514 5.076 4.556 0.010 0.000 0.353 243 H C -0.232 175.176 175.328 0.133 0.000 1.109 243 H CA -0.721 55.390 56.048 0.105 0.000 1.192 243 H CB 1.755 31.576 29.762 0.097 0.000 1.555 243 H HN 0.134 nan 8.280 nan 0.000 0.518 244 I N 3.194 123.930 120.570 0.277 0.000 2.291 244 I HA 0.023 4.199 4.170 0.010 0.000 0.290 244 I C 0.222 176.539 176.117 0.333 0.000 1.050 244 I CA -0.240 61.224 61.300 0.274 0.000 1.245 244 I CB 0.257 38.415 38.000 0.263 0.000 1.405 244 I HN 0.332 nan 8.210 nan 0.000 0.478 245 N N 7.065 125.925 118.700 0.266 0.000 2.479 245 N HA 0.321 5.067 4.740 0.010 0.000 0.261 245 N C 0.395 176.045 175.510 0.233 0.000 0.979 245 N CA -0.470 52.760 53.050 0.300 0.000 0.930 245 N CB 1.508 40.156 38.487 0.268 0.000 1.172 245 N HN 0.521 nan 8.380 nan 0.000 0.499 246 L N 1.492 122.834 121.223 0.198 0.000 2.362 246 L HA 0.048 4.393 4.340 0.010 0.000 0.219 246 L C 1.077 177.837 176.870 -0.183 0.000 1.134 246 L CA 0.609 55.361 54.840 -0.148 0.000 0.807 246 L CB -0.034 41.759 42.059 -0.443 0.000 0.927 246 L HN 0.559 nan 8.230 nan 0.000 0.447 247 W N -0.330 121.066 121.300 0.161 0.000 3.316 247 W HA 0.112 4.775 4.660 0.004 0.000 0.327 247 W C 0.481 177.161 176.519 0.269 0.000 1.232 247 W CA -0.414 57.084 57.345 0.255 0.000 1.805 247 W CB 0.238 29.796 29.460 0.163 0.000 1.090 247 W HN 0.017 nan 8.180 nan 0.000 0.654 248 D N 1.746 122.300 120.400 0.258 0.000 2.317 248 D HA 0.099 4.745 4.640 0.010 0.000 0.234 248 D C -1.180 174.997 176.300 -0.205 0.000 1.112 248 D CA -2.271 51.775 54.000 0.077 0.000 0.840 248 D CB 2.122 42.978 40.800 0.093 0.000 1.078 248 D HN -0.141 nan 8.370 nan 0.000 0.486 249 P HA -0.164 nan 4.420 nan 0.000 0.218 249 P C 1.557 178.521 177.300 -0.560 0.000 1.148 249 P CA 0.559 63.068 63.100 -0.985 0.000 0.822 249 P CB 0.540 31.415 31.700 -1.376 0.000 0.784 250 V N 0.978 120.690 119.914 -0.336 0.000 2.307 250 V HA -0.199 3.927 4.120 0.010 0.000 0.245 250 V C 2.237 178.366 176.094 0.058 0.000 1.045 250 V CA 2.351 64.604 62.300 -0.078 0.000 1.024 250 V CB -1.396 30.444 31.823 0.029 0.000 0.651 250 V HN 0.037 nan 8.190 nan 0.000 0.449 251 D N 0.416 120.830 120.400 0.023 0.000 2.117 251 D HA -0.103 4.543 4.640 0.010 0.000 0.197 251 D C 2.207 178.452 176.300 -0.092 0.000 0.987 251 D CA 1.580 55.611 54.000 0.052 0.000 0.829 251 D CB -0.384 40.449 40.800 0.056 0.000 0.961 251 D HN 0.410 nan 8.370 nan 0.000 0.460 252 A N 0.430 123.143 122.820 -0.179 0.000 1.902 252 A HA -0.152 4.174 4.320 0.010 0.000 0.217 252 A C 2.333 179.767 177.584 -0.250 0.000 1.181 252 A CA 0.963 52.839 52.037 -0.269 0.000 0.623 252 A CB -0.755 18.110 19.000 -0.224 0.000 0.818 252 A HN 0.204 nan 8.150 nan 0.000 0.443 253 I N -0.359 120.095 120.570 -0.193 0.000 2.127 253 I HA -0.238 3.938 4.170 0.010 0.000 0.241 253 I C 2.708 178.616 176.117 -0.347 0.000 1.075 253 I CA 1.347 62.534 61.300 -0.189 0.000 1.334 253 I CB -0.570 37.376 38.000 -0.091 0.000 1.040 253 I HN 0.405 nan 8.210 nan 0.000 0.405 254 G N -0.475 108.035 108.800 -0.483 0.000 2.408 254 G HA2 -0.201 3.765 3.960 0.010 0.000 0.217 254 G HA3 -0.201 3.765 3.960 0.010 0.000 0.217 254 G C 1.746 176.304 174.900 -0.571 0.000 1.150 254 G CA 0.897 45.402 45.100 -0.992 0.000 0.776 254 G HN 0.365 nan 8.290 nan 0.000 0.542 255 S N -0.022 115.480 115.700 -0.330 0.000 2.368 255 S HA -0.084 4.391 4.470 0.010 0.000 0.224 255 S C 2.478 177.097 174.600 0.031 0.000 1.029 255 S CA 1.030 59.118 58.200 -0.188 0.000 0.988 255 S CB -0.177 62.765 63.200 -0.429 0.000 0.838 255 S HN 0.179 nan 8.310 nan 0.000 0.462 256 V N 1.994 121.870 119.914 -0.062 0.000 2.358 256 V HA -0.172 3.954 4.120 0.010 0.000 0.246 256 V C 2.642 178.768 176.094 0.053 0.000 1.047 256 V CA 1.646 64.028 62.300 0.137 0.000 1.035 256 V CB -1.161 30.613 31.823 -0.082 0.000 0.658 256 V HN 0.533 nan 8.190 nan 0.000 0.452 257 A N 0.449 123.109 122.820 -0.267 0.000 1.902 257 A HA -0.281 4.045 4.320 0.010 0.000 0.217 257 A C 2.075 179.385 177.584 -0.457 0.000 1.181 257 A CA 2.322 54.132 52.037 -0.378 0.000 0.623 257 A CB -0.821 17.915 19.000 -0.441 0.000 0.818 257 A HN 0.599 nan 8.150 nan 0.000 0.443 258 N N -1.586 116.643 118.700 -0.785 0.000 2.188 258 N HA -0.195 4.551 4.740 0.010 0.000 0.184 258 N C 1.559 177.051 175.510 -0.029 0.000 1.018 258 N CA 1.785 54.465 53.050 -0.616 0.000 0.858 258 N CB -0.484 37.743 38.487 -0.433 0.000 0.989 258 N HN 0.524 nan 8.380 nan 0.000 0.426 259 Y N -0.218 120.071 120.300 -0.018 0.000 2.145 259 Y HA -0.148 4.410 4.550 0.012 0.000 0.286 259 Y C 1.705 177.585 175.900 -0.032 0.000 1.145 259 Y CA 1.664 59.694 58.100 -0.116 0.000 1.148 259 Y CB -0.599 37.861 38.460 0.000 0.000 0.981 259 Y HN 0.046 nan 8.280 nan 0.000 0.507 260 F N 0.592 120.646 119.950 0.174 0.000 2.102 260 F HA -0.154 4.378 4.527 0.009 0.000 0.298 260 F C 2.594 178.507 175.800 0.189 0.000 1.105 260 F CA 2.123 60.208 58.000 0.141 0.000 1.239 260 F CB -0.607 38.335 39.000 -0.096 0.000 0.991 260 F HN -0.050 nan 8.300 nan 0.000 0.474 261 K N 0.167 120.757 120.400 0.316 0.000 2.057 261 K HA -0.151 4.175 4.320 0.010 0.000 0.207 261 K C 2.204 178.915 176.600 0.184 0.000 1.049 261 K CA 1.182 57.657 56.287 0.312 0.000 0.931 261 K CB -0.300 32.413 32.500 0.354 0.000 0.714 261 K HN 0.199 nan 8.250 nan 0.000 0.440 262 A N 0.247 123.114 122.820 0.078 0.000 1.972 262 A HA -0.154 4.172 4.320 0.010 0.000 0.219 262 A C 1.124 178.572 177.584 -0.226 0.000 1.169 262 A CA 1.501 53.504 52.037 -0.057 0.000 0.635 262 A CB -0.647 18.293 19.000 -0.101 0.000 0.810 262 A HN 0.449 nan 8.150 nan 0.000 0.446 263 H N -1.496 117.453 119.070 -0.201 0.000 2.538 263 H HA 0.378 4.940 4.556 0.011 0.000 0.286 263 H C 1.385 176.699 175.328 -0.023 0.000 1.035 263 H CA 0.570 56.503 56.048 -0.192 0.000 1.169 263 H CB 0.078 29.618 29.762 -0.370 0.000 1.417 263 H HN 0.591 nan 8.280 nan 0.000 0.567 264 G N -0.490 108.384 108.800 0.124 0.000 2.157 264 G HA2 -0.261 3.705 3.960 0.010 0.000 0.239 264 G HA3 -0.261 3.705 3.960 0.010 0.000 0.239 264 G C 0.109 175.131 174.900 0.204 0.000 0.982 264 G CA -0.174 45.013 45.100 0.144 0.000 0.650 264 G HN 0.471 nan 8.290 nan 0.000 0.527 265 W N 1.485 122.866 121.300 0.136 0.000 2.347 265 W HA 0.374 5.041 4.660 0.012 0.000 0.333 265 W C -0.301 176.315 176.519 0.162 0.000 1.383 265 W CA 0.494 57.949 57.345 0.184 0.000 1.283 265 W CB 0.666 30.302 29.460 0.293 0.000 1.253 265 W HN 0.135 nan 8.180 nan 0.000 0.563 266 V N 8.197 127.840 119.914 -0.451 0.000 2.350 266 V HA 0.052 4.177 4.120 0.010 0.000 0.276 266 V C 0.601 176.535 176.094 -0.267 0.000 1.028 266 V CA -0.836 61.325 62.300 -0.231 0.000 0.860 266 V CB 1.031 32.753 31.823 -0.169 0.000 0.990 266 V HN 0.412 nan 8.190 nan 0.000 0.453 267 K N 3.767 124.230 120.400 0.105 0.000 2.491 267 K HA 0.231 4.557 4.320 0.010 0.000 0.279 267 K C 1.314 178.031 176.600 0.196 0.000 1.026 267 K CA 1.192 57.655 56.287 0.293 0.000 1.070 267 K CB -0.011 32.678 32.500 0.315 0.000 0.887 267 K HN 1.082 nan 8.250 nan 0.000 0.481 268 G N 2.965 111.936 108.800 0.285 0.000 2.212 268 G HA2 -0.287 3.679 3.960 0.010 0.000 0.266 268 G HA3 -0.287 3.679 3.960 0.010 0.000 0.266 268 G C 0.025 174.998 174.900 0.123 0.000 0.978 268 G CA 0.449 45.684 45.100 0.226 0.000 0.632 268 G HN 0.774 nan 8.290 nan 0.000 0.537 269 D N 0.844 121.248 120.400 0.006 0.000 2.339 269 D HA 0.420 5.066 4.640 0.010 0.000 0.245 269 D C 0.957 177.233 176.300 -0.041 0.000 1.115 269 D CA -0.094 53.892 54.000 -0.024 0.000 0.917 269 D CB 0.389 41.120 40.800 -0.116 0.000 1.192 269 D HN 0.438 nan 8.370 nan 0.000 0.428 270 Q N 1.173 120.991 119.800 0.030 0.000 2.373 270 Q HA 0.119 4.465 4.340 0.010 0.000 0.255 270 Q C 0.910 176.819 176.000 -0.151 0.000 0.980 270 Q CA -0.547 55.264 55.803 0.013 0.000 0.882 270 Q CB 1.646 30.427 28.738 0.071 0.000 1.249 270 Q HN 0.323 nan 8.270 nan 0.000 0.438 271 V N 0.794 120.561 119.914 -0.246 0.000 2.300 271 V HA 0.097 4.223 4.120 0.010 0.000 0.241 271 V C 0.335 176.215 176.094 -0.358 0.000 1.034 271 V CA 1.563 63.576 62.300 -0.478 0.000 1.021 271 V CB 0.005 31.113 31.823 -1.190 0.000 0.662 271 V HN 0.850 nan 8.190 nan 0.000 0.458 272 A N -1.093 121.517 122.820 -0.350 0.000 2.604 272 A HA 0.713 5.038 4.320 0.010 0.000 0.295 272 A C -1.624 176.238 177.584 0.462 0.000 1.067 272 A CA -0.340 51.711 52.037 0.024 0.000 0.683 272 A CB 1.967 20.899 19.000 -0.113 0.000 1.281 272 A HN 0.003 nan 8.150 nan 0.000 0.407 273 V N 2.485 122.699 119.914 0.499 0.000 2.531 273 V HA 0.441 4.567 4.120 0.010 0.000 0.301 273 V C 0.180 176.467 176.094 0.322 0.000 1.034 273 V CA -0.374 62.167 62.300 0.401 0.000 0.865 273 V CB 1.713 33.626 31.823 0.149 0.000 0.995 273 V HN 0.999 nan 8.190 nan 0.000 0.424 274 M N 4.025 123.502 119.600 -0.204 0.000 2.245 274 M HA 0.539 5.024 4.480 0.010 0.000 0.344 274 M C 0.269 176.446 176.300 -0.204 0.000 1.170 274 M CA 0.126 54.944 55.300 -0.803 0.000 1.135 274 M CB 0.869 32.707 32.600 -1.271 0.000 1.574 274 M HN 0.838 nan 8.290 nan 0.000 0.452 275 A N 4.381 127.126 122.820 -0.124 0.000 2.306 275 A HA 0.606 4.931 4.320 0.010 0.000 0.330 275 A C -0.801 176.781 177.584 -0.005 0.000 1.146 275 A CA -0.909 51.181 52.037 0.088 0.000 0.827 275 A CB 0.695 19.748 19.000 0.089 0.000 1.178 275 A HN 0.862 nan 8.150 nan 0.000 0.490 276 N N 0.086 118.804 118.700 0.030 0.000 2.473 276 N HA 0.636 5.382 4.740 0.010 0.000 0.291 276 N C 0.336 175.844 175.510 -0.004 0.000 1.083 276 N CA 1.127 54.179 53.050 0.004 0.000 0.951 276 N CB 1.540 40.030 38.487 0.005 0.000 1.164 276 N HN 1.433 nan 8.380 nan 0.000 0.480 277 G N 0.851 109.644 108.800 -0.012 0.000 2.655 277 G HA2 -0.110 3.855 3.960 0.010 0.000 0.680 277 G HA3 -0.110 3.855 3.960 0.010 0.000 0.680 277 G C -1.612 173.223 174.900 -0.109 0.000 1.302 277 G CA -0.785 44.282 45.100 -0.054 0.000 0.872 277 G HN 0.442 nan 8.290 nan 0.000 0.540 278 Q N -1.034 118.641 119.800 -0.208 0.000 2.413 278 Q HA 0.733 5.079 4.340 0.010 0.000 0.276 278 Q C -0.096 175.538 176.000 -0.610 0.000 1.099 278 Q CA -0.308 55.242 55.803 -0.421 0.000 0.814 278 Q CB 2.207 30.879 28.738 -0.111 0.000 1.379 278 Q HN 1.871 nan 8.270 nan 0.000 0.436 279 A N 2.183 124.362 122.820 -1.068 0.000 3.355 279 A HA 0.354 4.680 4.320 0.010 0.000 0.290 279 A C -1.709 175.632 177.584 -0.404 0.000 0.973 279 A CA -0.929 50.709 52.037 -0.664 0.000 0.933 279 A CB 0.375 18.963 19.000 -0.687 0.000 1.138 279 A HN 0.415 nan 8.150 nan 0.000 0.490 280 P HA -0.121 nan 4.420 nan 0.000 0.220 280 P C 1.537 178.802 177.300 -0.058 0.000 1.148 280 P CA 1.838 64.910 63.100 -0.046 0.000 0.803 280 P CB 0.139 31.835 31.700 -0.006 0.000 0.782 281 G N 0.297 109.041 108.800 -0.093 0.000 2.403 281 G HA2 -0.030 3.936 3.960 0.010 0.000 0.216 281 G HA3 -0.030 3.936 3.960 0.010 0.000 0.216 281 G C 0.845 175.704 174.900 -0.070 0.000 1.154 281 G CA 0.064 45.121 45.100 -0.072 0.000 0.784 281 G HN 0.218 nan 8.290 nan 0.000 0.538 282 L N 1.647 122.797 121.223 -0.123 0.000 2.349 282 L HA 0.294 4.640 4.340 0.010 0.000 0.275 282 L C -2.115 174.745 176.870 -0.016 0.000 1.115 282 L CA -1.850 52.919 54.840 -0.117 0.000 0.820 282 L CB 1.135 42.951 42.059 -0.405 0.000 1.135 282 L HN -0.058 nan 8.230 nan 0.000 0.445 283 P HA 0.088 nan 4.420 nan 0.000 0.269 283 P C -1.321 176.054 177.300 0.125 0.000 1.209 283 P CA -0.227 62.922 63.100 0.082 0.000 0.776 283 P CB 0.511 32.261 31.700 0.085 0.000 0.876 284 N N 0.068 118.798 118.700 0.050 0.000 2.469 284 N HA 0.825 5.571 4.740 0.010 0.000 0.286 284 N C -0.671 174.833 175.510 -0.010 0.000 1.275 284 N CA -0.802 52.278 53.050 0.049 0.000 0.790 284 N CB 1.745 40.239 38.487 0.011 0.000 1.446 284 N HN 0.623 nan 8.380 nan 0.000 0.501 285 G N -1.659 107.137 108.800 -0.007 0.000 2.326 285 G HA2 0.076 4.042 3.960 0.010 0.000 0.413 285 G HA3 0.076 4.042 3.960 0.010 0.000 0.413 285 G C -0.263 174.638 174.900 0.001 0.000 1.444 285 G CA -0.476 44.600 45.100 -0.039 0.000 1.002 285 G HN 0.887 nan 8.290 nan 0.000 0.649 286 F N -0.371 119.636 119.950 0.096 0.000 2.408 286 F HA 0.212 4.745 4.527 0.011 0.000 0.300 286 F C 1.879 177.795 175.800 0.194 0.000 1.090 286 F CA 1.360 59.486 58.000 0.210 0.000 1.427 286 F CB -0.047 39.162 39.000 0.348 0.000 1.070 286 F HN 0.351 nan 8.300 nan 0.000 0.549 287 K N 0.769 120.889 120.400 -0.466 0.000 2.426 287 K HA 0.064 4.390 4.320 0.010 0.000 0.193 287 K C 0.826 177.289 176.600 -0.229 0.000 1.028 287 K CA 0.604 56.692 56.287 -0.333 0.000 1.047 287 K CB -0.116 32.096 32.500 -0.481 0.000 0.821 287 K HN 0.447 nan 8.250 nan 0.000 0.513 288 T N -0.346 114.103 114.554 -0.175 0.000 2.868 288 T HA 0.214 4.570 4.350 0.010 0.000 0.292 288 T C -0.213 174.338 174.700 -0.248 0.000 1.028 288 T CA -0.580 61.395 62.100 -0.209 0.000 1.059 288 T CB 1.545 70.378 68.868 -0.058 0.000 0.991 288 T HN -0.063 nan 8.240 nan 0.000 0.531 289 K N 1.324 121.432 120.400 -0.486 0.000 2.553 289 K HA 0.465 4.791 4.320 0.010 0.000 0.250 289 K C -2.152 174.086 176.600 -0.603 0.000 0.953 289 K CA -0.764 55.298 56.287 -0.374 0.000 0.800 289 K CB 1.442 33.781 32.500 -0.269 0.000 1.243 289 K HN 0.777 nan 8.250 nan 0.000 0.435 290 Y N 0.116 120.398 120.300 -0.029 0.000 2.534 290 Y HA 0.237 4.793 4.550 0.009 0.000 0.345 290 Y C 0.160 176.065 175.900 0.009 0.000 1.031 290 Y CA -0.842 57.247 58.100 -0.019 0.000 1.022 290 Y CB 2.175 40.617 38.460 -0.031 0.000 1.292 290 Y HN 0.595 nan 8.280 nan 0.000 0.459 291 S N 1.651 117.455 115.700 0.172 0.000 2.603 291 S HA 0.239 4.715 4.470 0.010 0.000 0.268 291 S C 0.914 175.602 174.600 0.147 0.000 1.317 291 S CA -0.659 57.614 58.200 0.121 0.000 1.012 291 S CB 0.624 63.871 63.200 0.080 0.000 0.926 291 S HN 0.565 nan 8.310 nan 0.000 0.539 292 I N 1.676 122.331 120.570 0.141 0.000 2.423 292 I HA -0.123 4.053 4.170 0.010 0.000 0.254 292 I C 2.435 178.626 176.117 0.124 0.000 1.151 292 I CA 1.068 62.471 61.300 0.172 0.000 1.421 292 I CB -2.105 35.971 38.000 0.125 0.000 1.079 292 I HN 0.703 nan 8.210 nan 0.000 0.431 293 S N 0.365 116.114 115.700 0.081 0.000 2.368 293 S HA -0.188 4.288 4.470 0.010 0.000 0.224 293 S C 1.901 176.525 174.600 0.040 0.000 1.029 293 S CA 1.031 59.262 58.200 0.052 0.000 0.988 293 S CB -0.195 63.028 63.200 0.038 0.000 0.838 293 S HN 0.530 nan 8.310 nan 0.000 0.462 294 Q N 0.696 120.527 119.800 0.051 0.000 2.050 294 Q HA -0.008 4.337 4.340 0.010 0.000 0.202 294 Q C 2.195 178.167 176.000 -0.046 0.000 0.980 294 Q CA 1.101 56.918 55.803 0.023 0.000 0.840 294 Q CB -0.396 28.396 28.738 0.089 0.000 0.898 294 Q HN 0.466 nan 8.270 nan 0.000 0.424 295 L N 0.088 121.289 121.223 -0.036 0.000 2.083 295 L HA -0.182 4.164 4.340 0.010 0.000 0.209 295 L C 2.509 179.341 176.870 -0.064 0.000 1.083 295 L CA 0.930 55.698 54.840 -0.121 0.000 0.752 295 L CB -0.624 41.378 42.059 -0.095 0.000 0.899 295 L HN 0.226 nan 8.230 nan 0.000 0.433 296 A N 0.129 122.963 122.820 0.024 0.000 1.902 296 A HA -0.133 4.193 4.320 0.010 0.000 0.217 296 A C 2.515 180.086 177.584 -0.021 0.000 1.181 296 A CA 1.612 53.664 52.037 0.024 0.000 0.623 296 A CB -0.653 18.373 19.000 0.042 0.000 0.818 296 A HN 0.388 nan 8.150 nan 0.000 0.443 297 A N -0.418 122.385 122.820 -0.029 0.000 2.019 297 A HA 0.249 4.575 4.320 0.010 0.000 0.219 297 A C 2.210 179.751 177.584 -0.071 0.000 1.164 297 A CA 1.653 53.666 52.037 -0.040 0.000 0.644 297 A CB -0.657 18.326 19.000 -0.029 0.000 0.805 297 A HN 1.050 nan 8.150 nan 0.000 0.449 298 A N -1.865 120.889 122.820 -0.111 0.000 2.238 298 A HA 0.420 4.746 4.320 0.010 0.000 0.208 298 A C 1.631 179.117 177.584 -0.165 0.000 1.177 298 A CA 1.167 53.108 52.037 -0.160 0.000 0.804 298 A CB -0.724 18.128 19.000 -0.246 0.000 0.823 298 A HN 1.809 nan 8.150 nan 0.000 0.482 299 G N -1.508 107.219 108.800 -0.121 0.000 2.138 299 G HA2 -0.144 3.822 3.960 0.010 0.000 0.193 299 G HA3 -0.144 3.822 3.960 0.010 0.000 0.193 299 G C -0.113 174.723 174.900 -0.107 0.000 0.998 299 G CA 0.068 45.103 45.100 -0.107 0.000 0.668 299 G HN 0.387 nan 8.290 nan 0.000 0.516 300 L N 1.018 122.183 121.223 -0.096 0.000 2.334 300 L HA 0.869 5.215 4.340 0.010 0.000 0.272 300 L C 0.547 177.476 176.870 0.098 0.000 1.020 300 L CA -0.388 54.425 54.840 -0.044 0.000 0.812 300 L CB 2.182 44.146 42.059 -0.158 0.000 1.264 300 L HN 0.357 nan 8.230 nan 0.000 0.439 301 T N -0.975 113.670 114.554 0.152 0.000 2.952 301 T HA 0.517 4.873 4.350 0.010 0.000 0.305 301 T C -2.943 171.852 174.700 0.159 0.000 1.064 301 T CA -1.934 60.246 62.100 0.134 0.000 1.008 301 T CB 2.102 70.996 68.868 0.044 0.000 1.078 301 T HN 0.276 nan 8.240 nan 0.000 0.459 302 P HA 0.254 nan 4.420 nan 0.000 0.280 302 P C 0.233 177.497 177.300 -0.060 0.000 1.244 302 P CA -0.285 62.719 63.100 -0.160 0.000 0.784 302 P CB 1.209 32.609 31.700 -0.500 0.000 0.913 303 Q N 0.546 120.327 119.800 -0.031 0.000 2.369 303 Q HA -0.044 4.302 4.340 0.010 0.000 0.206 303 Q C 0.550 176.540 176.000 -0.018 0.000 0.963 303 Q CA 1.024 56.810 55.803 -0.028 0.000 0.894 303 Q CB 0.235 28.943 28.738 -0.050 0.000 0.965 303 Q HN 0.540 nan 8.270 nan 0.000 0.475 304 Q N -0.205 119.581 119.800 -0.023 0.000 2.423 304 Q HA 0.399 4.744 4.340 0.010 0.000 0.278 304 Q C -2.622 173.359 176.000 -0.030 0.000 1.097 304 Q CA -2.289 53.514 55.803 0.001 0.000 0.809 304 Q CB 1.701 30.469 28.738 0.050 0.000 1.391 304 Q HN -0.099 nan 8.270 nan 0.000 0.428 305 P HA 0.079 nan 4.420 nan 0.000 0.264 305 P C 0.310 177.605 177.300 -0.008 0.000 1.193 305 P CA 0.255 63.344 63.100 -0.018 0.000 0.763 305 P CB 0.486 32.189 31.700 0.006 0.000 0.810 306 L N 1.955 123.156 121.223 -0.035 0.000 2.558 306 L HA 0.121 4.467 4.340 0.010 0.000 0.225 306 L C 1.713 178.654 176.870 0.118 0.000 1.128 306 L CA 0.705 55.559 54.840 0.023 0.000 0.868 306 L CB -0.936 41.084 42.059 -0.064 0.000 1.006 306 L HN 0.716 nan 8.230 nan 0.000 0.454 307 G N 1.398 110.221 108.800 0.039 0.000 2.561 307 G HA2 -0.420 3.546 3.960 0.010 0.000 0.289 307 G HA3 -0.420 3.546 3.960 0.010 0.000 0.289 307 G C 0.459 175.332 174.900 -0.046 0.000 1.169 307 G CA 0.701 45.800 45.100 -0.002 0.000 0.980 307 G HN 0.441 nan 8.290 nan 0.000 0.550 308 N N 0.813 119.427 118.700 -0.144 0.000 2.336 308 N HA 0.120 4.866 4.740 0.010 0.000 0.189 308 N C 0.230 175.642 175.510 -0.164 0.000 1.113 308 N CA -0.040 52.917 53.050 -0.155 0.000 0.858 308 N CB 0.052 38.435 38.487 -0.174 0.000 0.970 308 N HN 0.508 nan 8.380 nan 0.000 0.471 309 H N 1.245 120.309 119.070 -0.012 0.000 3.004 309 H HA 0.031 4.593 4.556 0.010 0.000 0.316 309 H C 0.670 176.001 175.328 0.004 0.000 1.014 309 H CA 0.604 56.650 56.048 -0.003 0.000 1.454 309 H CB 0.951 30.712 29.762 -0.001 0.000 1.472 309 H HN 0.247 nan 8.280 nan 0.000 0.571 310 Q N 1.953 121.825 119.800 0.119 0.000 2.281 310 Q HA 0.053 4.399 4.340 0.010 0.000 0.215 310 Q C 0.446 176.504 176.000 0.097 0.000 0.867 310 Q CA 0.265 56.117 55.803 0.081 0.000 0.940 310 Q CB 1.076 29.840 28.738 0.043 0.000 1.111 310 Q HN 0.783 nan 8.270 nan 0.000 0.513 311 Q N -1.319 118.552 119.800 0.118 0.000 2.553 311 Q HA 0.846 5.192 4.340 0.010 0.000 0.293 311 Q C -1.447 174.626 176.000 0.121 0.000 1.038 311 Q CA -1.127 54.742 55.803 0.110 0.000 0.777 311 Q CB 2.199 30.971 28.738 0.057 0.000 1.487 311 Q HN -0.069 nan 8.270 nan 0.000 0.426 312 A N 0.569 123.465 122.820 0.127 0.000 2.586 312 A HA 0.649 4.975 4.320 0.010 0.000 0.291 312 A C -1.072 176.582 177.584 0.116 0.000 1.062 312 A CA -0.278 51.830 52.037 0.120 0.000 0.666 312 A CB 1.270 20.402 19.000 0.221 0.000 1.281 312 A HN 1.010 nan 8.150 nan 0.000 0.421 313 S N -0.123 115.628 115.700 0.084 0.000 2.610 313 S HA 0.649 5.125 4.470 0.010 0.000 0.273 313 S C -0.375 174.289 174.600 0.107 0.000 1.274 313 S CA -0.464 57.790 58.200 0.090 0.000 1.023 313 S CB 1.202 64.451 63.200 0.081 0.000 0.962 313 S HN 1.722 nan 8.310 nan 0.000 0.523 314 L N 2.781 124.104 121.223 0.166 0.000 2.255 314 L HA 0.528 4.874 4.340 0.010 0.000 0.289 314 L C -1.072 175.832 176.870 0.056 0.000 1.046 314 L CA -0.478 54.415 54.840 0.089 0.000 0.816 314 L CB 0.021 42.130 42.059 0.083 0.000 1.197 314 L HN 0.731 nan 8.230 nan 0.000 0.427 315 L N 5.428 126.659 121.223 0.014 0.000 2.322 315 L HA 0.635 4.981 4.340 0.010 0.000 0.279 315 L C -0.000 176.844 176.870 -0.043 0.000 1.036 315 L CA -0.673 54.133 54.840 -0.056 0.000 0.807 315 L CB 1.535 43.452 42.059 -0.237 0.000 1.226 315 L HN 0.584 nan 8.230 nan 0.000 0.433 316 R N 3.478 123.893 120.500 -0.142 0.000 2.483 316 R HA 0.589 4.935 4.340 0.010 0.000 0.303 316 R C -1.718 174.515 176.300 -0.111 0.000 0.987 316 R CA -0.563 55.356 56.100 -0.303 0.000 0.881 316 R CB 1.326 31.306 30.300 -0.533 0.000 1.177 316 R HN 0.615 nan 8.270 nan 0.000 0.451 317 L N 3.155 124.372 121.223 -0.011 0.000 2.307 317 L HA 0.309 4.655 4.340 0.010 0.000 0.284 317 L C -0.236 176.802 176.870 0.281 0.000 1.023 317 L CA -0.891 54.004 54.840 0.091 0.000 0.810 317 L CB 1.711 43.687 42.059 -0.140 0.000 1.231 317 L HN 0.542 nan 8.230 nan 0.000 0.423 318 D N 2.863 123.493 120.400 0.383 0.000 2.374 318 D HA 0.120 4.766 4.640 0.010 0.000 0.240 318 D C 0.550 176.992 176.300 0.236 0.000 1.229 318 D CA -0.280 53.886 54.000 0.275 0.000 0.895 318 D CB 1.338 42.314 40.800 0.293 0.000 1.046 318 D HN 0.295 nan 8.370 nan 0.000 0.498 319 V N 2.164 122.165 119.914 0.145 0.000 3.252 319 V HA 0.470 4.595 4.120 0.010 0.000 0.350 319 V C 1.491 177.612 176.094 0.044 0.000 1.329 319 V CA 0.288 62.681 62.300 0.155 0.000 1.258 319 V CB -0.239 31.698 31.823 0.189 0.000 1.208 319 V HN 0.653 nan 8.190 nan 0.000 0.462 320 G N 1.963 110.756 108.800 -0.011 0.000 4.148 320 G HA2 -0.449 3.517 3.960 0.010 0.000 0.221 320 G HA3 -0.449 3.517 3.960 0.010 0.000 0.221 320 G C 1.259 176.119 174.900 -0.067 0.000 1.373 320 G CA 1.358 46.437 45.100 -0.035 0.000 0.940 320 G HN 1.217 nan 8.290 nan 0.000 0.610 321 T N -0.351 114.176 114.554 -0.045 0.000 3.085 321 T HA 0.499 4.854 4.350 0.010 0.000 0.263 321 T C 1.558 176.211 174.700 -0.077 0.000 1.127 321 T CA 1.752 63.826 62.100 -0.043 0.000 1.103 321 T CB 0.386 69.248 68.868 -0.010 0.000 0.921 321 T HN 2.331 nan 8.240 nan 0.000 0.510 322 G N -0.379 108.331 108.800 -0.150 0.000 2.399 322 G HA2 0.424 4.390 3.960 0.010 0.000 0.256 322 G HA3 0.424 4.390 3.960 0.010 0.000 0.256 322 G C -2.108 172.571 174.900 -0.368 0.000 1.236 322 G CA -1.068 43.887 45.100 -0.241 0.000 0.914 322 G HN 0.179 nan 8.290 nan 0.000 0.482 323 Y N 0.433 120.770 120.300 0.062 0.000 2.468 323 Y HA 0.744 5.299 4.550 0.010 0.000 0.342 323 Y C 0.345 176.241 175.900 -0.007 0.000 1.021 323 Y CA -0.626 57.462 58.100 -0.020 0.000 1.079 323 Y CB 2.358 40.733 38.460 -0.141 0.000 1.226 323 Y HN 0.493 nan 8.280 nan 0.000 0.460 324 Q N 2.591 122.459 119.800 0.113 0.000 2.357 324 Q HA 0.383 4.729 4.340 0.010 0.000 0.266 324 Q C -1.877 174.142 176.000 0.032 0.000 1.021 324 Q CA -0.660 55.208 55.803 0.107 0.000 0.784 324 Q CB 0.847 29.697 28.738 0.186 0.000 1.243 324 Q HN 0.724 nan 8.270 nan 0.000 0.465 325 Y N 2.213 122.543 120.300 0.049 0.000 2.320 325 Y HA 0.427 4.983 4.550 0.011 0.000 0.324 325 Y C -0.612 175.272 175.900 -0.028 0.000 1.190 325 Y CA 0.011 58.132 58.100 0.036 0.000 1.215 325 Y CB 0.918 39.333 38.460 -0.076 0.000 1.221 325 Y HN 0.543 nan 8.280 nan 0.000 0.486 326 W N 0.969 122.272 121.300 0.005 0.000 3.033 326 W HA 0.465 5.131 4.660 0.010 0.000 0.336 326 W C -1.708 174.759 176.519 -0.087 0.000 1.173 326 W CA -1.200 56.142 57.345 -0.005 0.000 1.185 326 W CB 0.812 30.230 29.460 -0.070 0.000 1.425 326 W HN 0.273 nan 8.180 nan 0.000 0.536 327 Y N 1.665 122.092 120.300 0.213 0.000 2.425 327 Y HA 0.482 5.038 4.550 0.009 0.000 0.347 327 Y C 1.014 176.929 175.900 0.026 0.000 0.976 327 Y CA -0.591 57.565 58.100 0.092 0.000 1.190 327 Y CB 0.627 39.121 38.460 0.057 0.000 1.136 327 Y HN 0.466 nan 8.280 nan 0.000 0.517 328 G N 5.253 114.085 108.800 0.053 0.000 2.349 328 G HA2 0.468 4.434 3.960 0.010 0.000 0.281 328 G HA3 0.468 4.434 3.960 0.010 0.000 0.281 328 G C -0.416 174.484 174.900 -0.000 0.000 1.182 328 G CA -0.477 44.570 45.100 -0.089 0.000 0.899 328 G HN 0.565 nan 8.290 nan 0.000 0.455 329 L N 3.417 124.613 121.223 -0.045 0.000 2.400 329 L HA 0.319 4.665 4.340 0.010 0.000 0.264 329 L C -1.188 175.665 176.870 -0.028 0.000 1.061 329 L CA -2.162 52.587 54.840 -0.151 0.000 0.799 329 L CB 1.952 43.788 42.059 -0.373 0.000 1.240 329 L HN 0.288 nan 8.230 nan 0.000 0.461 330 P HA -0.178 nan 4.420 nan 0.000 0.217 330 P C 0.828 178.158 177.300 0.049 0.000 1.158 330 P CA 1.348 64.473 63.100 0.042 0.000 0.887 330 P CB 0.111 31.831 31.700 0.033 0.000 0.792 331 N N -1.785 116.846 118.700 -0.115 0.000 2.289 331 N HA -0.153 4.593 4.740 0.010 0.000 0.184 331 N C 1.418 176.950 175.510 0.036 0.000 1.016 331 N CA 0.807 53.720 53.050 -0.229 0.000 0.872 331 N CB -0.986 37.025 38.487 -0.793 0.000 0.973 331 N HN 0.168 nan 8.380 nan 0.000 0.433 332 F N 0.105 119.996 119.950 -0.098 0.000 2.146 332 F HA -0.163 4.370 4.527 0.010 0.000 0.298 332 F C 2.247 178.064 175.800 0.028 0.000 1.096 332 F CA 0.983 58.936 58.000 -0.077 0.000 1.275 332 F CB -0.429 38.497 39.000 -0.124 0.000 1.008 332 F HN 0.008 nan 8.300 nan 0.000 0.480 333 Y N 0.943 121.317 120.300 0.123 0.000 2.274 333 Y HA -0.194 4.362 4.550 0.011 0.000 0.290 333 Y C 2.449 178.321 175.900 -0.046 0.000 1.145 333 Y CA 2.135 60.276 58.100 0.068 0.000 1.203 333 Y CB -0.911 37.625 38.460 0.127 0.000 0.984 333 Y HN 0.019 nan 8.280 nan 0.000 0.533 334 T N 0.878 115.440 114.554 0.014 0.000 2.788 334 T HA -0.176 4.180 4.350 0.010 0.000 0.268 334 T C 1.990 176.512 174.700 -0.298 0.000 1.044 334 T CA 1.860 63.917 62.100 -0.070 0.000 1.139 334 T CB -0.377 68.603 68.868 0.187 0.000 0.867 334 T HN 0.342 nan 8.240 nan 0.000 0.454 335 I N 1.864 122.326 120.570 -0.181 0.000 2.226 335 I HA -0.174 4.001 4.170 0.010 0.000 0.245 335 I C 2.892 178.816 176.117 -0.322 0.000 1.100 335 I CA 1.564 62.745 61.300 -0.199 0.000 1.374 335 I CB -0.838 37.055 38.000 -0.179 0.000 1.057 335 I HN 0.379 nan 8.210 nan 0.000 0.413 336 T N -1.317 112.928 114.554 -0.515 0.000 3.051 336 T HA -0.083 4.273 4.350 0.010 0.000 0.269 336 T C 1.870 176.302 174.700 -0.447 0.000 1.127 336 T CA 0.531 62.267 62.100 -0.607 0.000 1.107 336 T CB -0.215 68.037 68.868 -1.027 0.000 0.898 336 T HN 0.153 nan 8.240 nan 0.000 0.517 337 R N -0.379 119.852 120.500 -0.448 0.000 2.235 337 R HA 0.122 4.468 4.340 0.010 0.000 0.213 337 R C 1.646 177.751 176.300 -0.325 0.000 1.059 337 R CA 0.622 56.511 56.100 -0.352 0.000 0.997 337 R CB -0.950 29.074 30.300 -0.459 0.000 0.884 337 R HN 0.582 nan 8.270 nan 0.000 0.462 338 Y N 0.202 120.209 120.300 -0.488 0.000 2.314 338 Y HA 0.097 4.653 4.550 0.009 0.000 0.294 338 Y C 0.492 175.984 175.900 -0.679 0.000 1.119 338 Y CA 0.779 58.536 58.100 -0.572 0.000 1.179 338 Y CB 0.563 38.749 38.460 -0.457 0.000 1.025 338 Y HN -0.075 nan 8.280 nan 0.000 0.541 339 N N -0.395 117.931 118.700 -0.623 0.000 2.542 339 N HA 0.033 4.778 4.740 0.010 0.000 0.288 339 N C -1.895 173.222 175.510 -0.654 0.000 1.115 339 N CA -0.399 52.115 53.050 -0.894 0.000 0.924 339 N CB 0.391 37.887 38.487 -1.652 0.000 1.526 339 N HN 0.296 nan 8.380 nan 0.000 0.515 340 H N 1.537 120.341 119.070 -0.442 0.000 3.792 340 H HA 0.176 4.738 4.556 0.011 0.000 0.229 340 H C -0.106 175.004 175.328 -0.363 0.000 1.632 340 H CA 0.206 55.999 56.048 -0.426 0.000 1.522 340 H CB 0.150 29.864 29.762 -0.081 0.000 1.822 340 H HN 0.277 nan 8.280 nan 0.000 0.672 341 S N 1.057 116.479 115.700 -0.463 0.000 2.562 341 S HA 0.095 4.571 4.470 0.010 0.000 0.274 341 S C 1.012 175.495 174.600 -0.195 0.000 1.160 341 S CA -0.779 57.317 58.200 -0.173 0.000 0.933 341 S CB 1.529 64.716 63.200 -0.021 0.000 1.100 341 S HN 0.415 nan 8.310 nan 0.000 0.468 342 T N 3.415 117.989 114.554 0.034 0.000 2.777 342 T HA -0.061 4.295 4.350 0.010 0.000 0.266 342 T C 1.332 176.100 174.700 0.115 0.000 1.040 342 T CA 1.782 63.993 62.100 0.186 0.000 1.141 342 T CB -0.570 68.413 68.868 0.191 0.000 0.868 342 T HN 0.797 nan 8.240 nan 0.000 0.444 343 H N -1.043 117.962 119.070 -0.107 0.000 2.353 343 H HA -0.090 4.473 4.556 0.010 0.000 0.300 343 H C 2.191 177.395 175.328 -0.206 0.000 1.090 343 H CA 1.457 57.334 56.048 -0.284 0.000 1.327 343 H CB -0.105 29.204 29.762 -0.755 0.000 1.383 343 H HN 0.370 nan 8.280 nan 0.000 0.508 344 Y N 1.301 121.523 120.300 -0.129 0.000 2.114 344 Y HA -0.275 4.280 4.550 0.009 0.000 0.284 344 Y C 2.620 178.464 175.900 -0.093 0.000 1.143 344 Y CA 1.399 59.482 58.100 -0.028 0.000 1.135 344 Y CB -0.536 37.871 38.460 -0.088 0.000 0.980 344 Y HN 0.146 nan 8.280 nan 0.000 0.499 345 A N 0.066 122.835 122.820 -0.085 0.000 1.908 345 A HA -0.249 4.076 4.320 0.010 0.000 0.218 345 A C 2.252 179.739 177.584 -0.162 0.000 1.181 345 A CA 2.157 53.984 52.037 -0.351 0.000 0.627 345 A CB -0.898 17.523 19.000 -0.965 0.000 0.818 345 A HN 0.617 nan 8.150 nan 0.000 0.445 346 M N -0.074 119.564 119.600 0.063 0.000 2.175 346 M HA 0.053 4.539 4.480 0.010 0.000 0.264 346 M C 2.123 178.588 176.300 0.275 0.000 1.063 346 M CA 1.474 56.877 55.300 0.171 0.000 1.119 346 M CB -0.599 31.814 32.600 -0.312 0.000 1.377 346 M HN 0.381 nan 8.290 nan 0.000 0.415 347 A N -1.259 121.753 122.820 0.321 0.000 1.930 347 A HA -0.055 4.271 4.320 0.010 0.000 0.217 347 A C 2.183 179.749 177.584 -0.030 0.000 1.175 347 A CA 1.678 53.892 52.037 0.296 0.000 0.627 347 A CB -1.092 18.077 19.000 0.282 0.000 0.815 347 A HN 0.328 nan 8.150 nan 0.000 0.443 348 V N -1.815 117.955 119.914 -0.241 0.000 2.295 348 V HA -0.244 3.882 4.120 0.010 0.000 0.246 348 V C 2.211 178.292 176.094 -0.022 0.000 1.049 348 V CA 2.020 64.140 62.300 -0.300 0.000 1.024 348 V CB -0.790 30.740 31.823 -0.488 0.000 0.648 348 V HN 0.876 nan 8.190 nan 0.000 0.447 349 W N 0.899 122.128 121.300 -0.118 0.000 2.354 349 W HA -0.174 4.492 4.660 0.010 0.000 0.315 349 W C 2.536 179.086 176.519 0.052 0.000 1.206 349 W CA 1.789 59.126 57.345 -0.014 0.000 1.290 349 W CB -0.646 28.841 29.460 0.046 0.000 1.152 349 W HN 0.267 nan 8.180 nan 0.000 0.489 350 Q N -0.346 119.450 119.800 -0.007 0.000 2.167 350 Q HA -0.189 4.157 4.340 0.010 0.000 0.202 350 Q C 2.133 178.133 176.000 -0.000 0.000 0.970 350 Q CA 1.509 57.249 55.803 -0.106 0.000 0.855 350 Q CB -0.670 28.104 28.738 0.060 0.000 0.911 350 Q HN 0.306 nan 8.270 nan 0.000 0.438 351 L N 0.448 121.704 121.223 0.054 0.000 2.056 351 L HA -0.025 4.321 4.340 0.010 0.000 0.207 351 L C 2.083 179.025 176.870 0.120 0.000 1.078 351 L CA 2.224 57.119 54.840 0.091 0.000 0.749 351 L CB -0.991 41.112 42.059 0.073 0.000 0.901 351 L HN 0.127 nan 8.230 nan 0.000 0.433 352 G N -1.345 107.513 108.800 0.096 0.000 2.418 352 G HA2 -0.272 3.693 3.960 0.010 0.000 0.217 352 G HA3 -0.272 3.693 3.960 0.010 0.000 0.217 352 G C 1.461 176.459 174.900 0.164 0.000 1.158 352 G CA 0.790 45.974 45.100 0.139 0.000 0.771 352 G HN 0.557 nan 8.290 nan 0.000 0.545 353 Q N 0.104 119.936 119.800 0.054 0.000 2.119 353 Q HA 0.044 4.390 4.340 0.010 0.000 0.201 353 Q C 3.021 179.045 176.000 0.039 0.000 0.972 353 Q CA 1.106 56.921 55.803 0.020 0.000 0.847 353 Q CB -0.237 28.412 28.738 -0.149 0.000 0.903 353 Q HN 0.480 nan 8.270 nan 0.000 0.433 354 A N 0.348 123.191 122.820 0.038 0.000 1.902 354 A HA -0.134 4.192 4.320 0.010 0.000 0.217 354 A C 2.309 179.920 177.584 0.046 0.000 1.181 354 A CA 1.289 53.350 52.037 0.039 0.000 0.623 354 A CB -0.612 18.418 19.000 0.051 0.000 0.818 354 A HN 0.208 nan 8.150 nan 0.000 0.443 355 V N -0.216 119.759 119.914 0.102 0.000 2.358 355 V HA -0.205 3.921 4.120 0.010 0.000 0.246 355 V C 3.047 179.126 176.094 -0.024 0.000 1.047 355 V CA 1.758 64.113 62.300 0.092 0.000 1.035 355 V CB -1.178 30.792 31.823 0.246 0.000 0.658 355 V HN 0.607 nan 8.190 nan 0.000 0.452 356 A N -0.343 122.513 122.820 0.060 0.000 1.940 356 A HA -0.218 4.108 4.320 0.010 0.000 0.219 356 A C 2.159 179.646 177.584 -0.161 0.000 1.176 356 A CA 2.139 54.097 52.037 -0.132 0.000 0.631 356 A CB -0.510 18.578 19.000 0.146 0.000 0.814 356 A HN 0.443 nan 8.150 nan 0.000 0.446 357 L N -0.682 120.502 121.223 -0.065 0.000 2.095 357 L HA 0.097 4.443 4.340 0.010 0.000 0.204 357 L C 2.698 179.517 176.870 -0.084 0.000 1.080 357 L CA 1.849 56.654 54.840 -0.058 0.000 0.759 357 L CB -0.661 41.386 42.059 -0.020 0.000 0.914 357 L HN 0.321 nan 8.230 nan 0.000 0.439 358 A N -0.856 121.913 122.820 -0.086 0.000 2.070 358 A HA -0.178 4.147 4.320 0.010 0.000 0.220 358 A C 2.400 179.900 177.584 -0.139 0.000 1.159 358 A CA 1.360 53.343 52.037 -0.090 0.000 0.656 358 A CB -0.515 18.444 19.000 -0.069 0.000 0.800 358 A HN 0.443 nan 8.150 nan 0.000 0.453 359 R N -0.817 119.549 120.500 -0.223 0.000 2.090 359 R HA -0.030 4.316 4.340 0.010 0.000 0.228 359 R C 1.881 178.051 176.300 -0.218 0.000 1.110 359 R CA 1.260 57.181 56.100 -0.300 0.000 0.973 359 R CB -0.302 29.652 30.300 -0.575 0.000 0.869 359 R HN 0.404 nan 8.270 nan 0.000 0.440 360 V N 1.431 121.240 119.914 -0.175 0.000 2.626 360 V HA -0.185 3.941 4.120 0.010 0.000 0.252 360 V C 1.234 177.279 176.094 -0.081 0.000 1.067 360 V CA 1.335 63.568 62.300 -0.112 0.000 1.081 360 V CB -0.431 31.346 31.823 -0.076 0.000 0.686 360 V HN 0.283 nan 8.190 nan 0.000 0.468 361 Q N 0.000 119.753 119.800 -0.079 0.000 2.315 361 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 361 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 361 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481