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 3dbi_1_A DATA FIRST_RESID 60 DATA SEQUENCE STQTLGLVVT NTLYHGIYFS ELLFHAARXA EEKGRQLLLA DGKHSAEEER DATA SEQUENCE QAIQYLLDLR CDAIXIYPRF LSVDEIDDII DAHSQPIXVL NRRLRKNSSH DATA SEQUENCE SVWCDHKQTS FNAVAELINA GHQEIAFLTG SXDSPTSIER LAGYKDALAQ DATA SEQUENCE HGIALNEKLI ANGKWTPASG AEGVEXLLER GAKFSALVAS NDDXAIGAXK DATA SEQUENCE ALHERGVAVP EQVSVIGFDD IAIAPYTVPA LSSVKIPVTE XIQEIIGRLI DATA SEQUENCE FXLDGGDFSP PKTFSGKLIR RDSLIAPS 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 60 S HA 0.000 nan 4.470 nan 0.000 0.327 60 S C 0.000 174.591 174.600 -0.014 0.000 1.055 60 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 60 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 61 T N -0.976 113.568 114.554 -0.017 0.000 3.044 61 T HA 0.203 4.553 4.350 -0.000 0.000 0.260 61 T C -0.044 174.645 174.700 -0.018 0.000 1.019 61 T CA -0.199 61.889 62.100 -0.019 0.000 0.921 61 T CB -0.067 68.786 68.868 -0.025 0.000 1.053 61 T HN 0.576 nan 8.240 nan 0.000 0.533 62 Q N 1.189 120.979 119.800 -0.017 0.000 2.459 62 Q HA -0.113 4.227 4.340 -0.000 0.000 0.322 62 Q C -0.905 175.084 176.000 -0.018 0.000 1.427 62 Q CA 0.887 56.681 55.803 -0.016 0.000 0.861 62 Q CB -2.633 26.096 28.738 -0.014 0.000 1.137 62 Q HN 0.683 nan 8.270 nan 0.000 0.394 63 T N 0.372 114.914 114.554 -0.020 0.000 2.952 63 T HA 0.727 5.077 4.350 -0.000 0.000 0.305 63 T C -0.296 174.393 174.700 -0.019 0.000 1.064 63 T CA -0.639 61.448 62.100 -0.022 0.000 1.008 63 T CB 1.983 70.833 68.868 -0.031 0.000 1.078 63 T HN 0.271 nan 8.240 nan 0.000 0.459 64 L N 1.951 123.165 121.223 -0.015 0.000 2.346 64 L HA 0.837 5.177 4.340 -0.000 0.000 0.274 64 L C 0.274 177.144 176.870 -0.001 0.000 1.007 64 L CA -0.296 54.539 54.840 -0.008 0.000 0.818 64 L CB 1.582 43.637 42.059 -0.006 0.000 1.284 64 L HN 0.851 nan 8.230 nan 0.000 0.424 65 G N 3.341 112.145 108.800 0.007 0.000 2.416 65 G HA2 0.620 4.580 3.960 -0.000 0.000 0.329 65 G HA3 0.620 4.580 3.960 -0.000 0.000 0.329 65 G C -2.046 172.882 174.900 0.047 0.000 1.173 65 G CA -0.383 44.731 45.100 0.022 0.000 0.929 65 G HN 0.448 nan 8.290 nan 0.000 0.475 66 L N 2.332 123.599 121.223 0.073 0.000 2.438 66 L HA 0.622 4.962 4.340 -0.000 0.000 0.270 66 L C -0.783 176.177 176.870 0.150 0.000 0.972 66 L CA -0.727 54.177 54.840 0.107 0.000 0.831 66 L CB 2.333 44.444 42.059 0.086 0.000 1.273 66 L HN 0.325 nan 8.230 nan 0.000 0.405 67 V N 5.731 125.746 119.914 0.169 0.000 2.385 67 V HA 0.315 4.434 4.120 -0.000 0.000 0.269 67 V C 0.051 176.269 176.094 0.206 0.000 1.043 67 V CA -0.626 61.764 62.300 0.150 0.000 0.906 67 V CB 1.341 33.225 31.823 0.102 0.000 0.995 67 V HN 0.546 nan 8.190 nan 0.000 0.467 68 V N 5.892 125.882 119.914 0.127 0.000 2.470 68 V HA 0.330 4.450 4.120 -0.000 0.000 0.276 68 V C 0.752 176.690 176.094 -0.259 0.000 1.040 68 V CA 0.038 62.310 62.300 -0.046 0.000 1.008 68 V CB 0.853 32.665 31.823 -0.019 0.000 0.990 68 V HN 1.067 nan 8.190 nan 0.000 0.477 69 T N 1.020 115.257 114.554 -0.527 0.000 2.926 69 T HA 0.332 4.682 4.350 -0.000 0.000 0.289 69 T C 0.342 174.757 174.700 -0.475 0.000 1.054 69 T CA -0.869 60.990 62.100 -0.402 0.000 1.015 69 T CB 1.202 69.877 68.868 -0.321 0.000 1.167 69 T HN 0.333 nan 8.240 nan 0.000 0.526 70 N N 1.144 119.648 118.700 -0.328 0.000 2.926 70 N HA 0.105 4.845 4.740 -0.000 0.000 0.284 70 N C 0.875 176.216 175.510 -0.283 0.000 1.303 70 N CA 0.244 53.149 53.050 -0.242 0.000 1.062 70 N CB -0.697 37.754 38.487 -0.060 0.000 1.389 70 N HN 0.809 nan 8.380 nan 0.000 0.538 71 T N -3.497 110.838 114.554 -0.365 0.000 3.087 71 T HA 0.189 4.539 4.350 -0.000 0.000 0.283 71 T C 0.641 175.283 174.700 -0.097 0.000 0.956 71 T CA -0.469 61.475 62.100 -0.260 0.000 0.894 71 T CB -0.562 68.043 68.868 -0.438 0.000 1.160 71 T HN 0.102 nan 8.240 nan 0.000 0.532 72 L N 0.760 121.821 121.223 -0.270 0.000 2.490 72 L HA 0.402 4.742 4.340 -0.000 0.000 0.274 72 L C 0.584 177.236 176.870 -0.363 0.000 1.201 72 L CA -0.559 54.081 54.840 -0.333 0.000 0.869 72 L CB -0.835 40.884 42.059 -0.566 0.000 1.123 72 L HN 0.335 nan 8.230 nan 0.000 0.484 73 Y N -0.894 119.476 120.300 0.116 0.000 4.894 73 Y HA -0.305 4.245 4.550 -0.000 0.000 0.270 73 Y C 0.882 176.833 175.900 0.086 0.000 0.930 73 Y CA 0.964 59.113 58.100 0.083 0.000 1.814 73 Y CB -1.791 36.707 38.460 0.063 0.000 1.235 73 Y HN 0.798 nan 8.280 nan 0.000 0.480 74 H N 1.873 120.995 119.070 0.085 0.000 2.923 74 H HA 0.473 5.029 4.556 -0.000 0.000 0.251 74 H C 0.811 176.194 175.328 0.090 0.000 1.741 74 H CA 0.899 56.946 56.048 -0.001 0.000 1.387 74 H CB -0.321 29.382 29.762 -0.099 0.000 1.740 74 H HN 0.598 nan 8.280 nan 0.000 0.544 75 G N 2.649 111.372 108.800 -0.128 0.000 2.697 75 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.240 75 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.240 75 G C 0.831 175.721 174.900 -0.017 0.000 1.346 75 G CA 0.013 45.050 45.100 -0.105 0.000 0.887 75 G HN 0.866 nan 8.290 nan 0.000 0.569 76 I N -2.831 117.648 120.570 -0.151 0.000 3.941 76 I HA 0.424 4.594 4.170 -0.000 0.000 0.335 76 I C 1.729 177.805 176.117 -0.069 0.000 1.402 76 I CA -0.202 61.041 61.300 -0.094 0.000 1.112 76 I CB -0.161 37.760 38.000 -0.132 0.000 1.043 76 I HN 0.476 nan 8.210 nan 0.000 0.395 77 Y N 0.940 121.254 120.300 0.024 0.000 2.070 77 Y HA -0.243 4.307 4.550 -0.000 0.000 0.280 77 Y C 2.356 178.307 175.900 0.085 0.000 1.148 77 Y CA 2.660 60.743 58.100 -0.027 0.000 1.125 77 Y CB -0.797 37.526 38.460 -0.227 0.000 0.975 77 Y HN 0.314 nan 8.280 nan 0.000 0.492 78 F N 0.139 120.262 119.950 0.287 0.000 2.113 78 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 78 F C 2.442 178.315 175.800 0.121 0.000 1.103 78 F CA 1.685 59.815 58.000 0.216 0.000 1.248 78 F CB -0.630 38.484 39.000 0.191 0.000 0.999 78 F HN -0.121 nan 8.300 nan 0.000 0.475 79 S N 0.265 116.014 115.700 0.081 0.000 2.359 79 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 79 S C 1.878 176.459 174.600 -0.031 0.000 1.035 79 S CA 1.474 59.659 58.200 -0.024 0.000 1.018 79 S CB -0.393 62.829 63.200 0.036 0.000 0.876 79 S HN 0.416 nan 8.310 nan 0.000 0.448 80 E N 0.881 121.091 120.200 0.016 0.000 2.077 80 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 80 E C 2.129 178.852 176.600 0.205 0.000 0.989 80 E CA 0.577 57.052 56.400 0.124 0.000 0.800 80 E CB -0.531 29.202 29.700 0.055 0.000 0.746 80 E HN 0.350 nan 8.360 nan 0.000 0.452 81 L N 0.967 122.206 121.223 0.026 0.000 2.012 81 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 81 L C 2.382 179.209 176.870 -0.072 0.000 1.073 81 L CA 1.402 56.230 54.840 -0.021 0.000 0.748 81 L CB -0.714 41.310 42.059 -0.058 0.000 0.891 81 L HN 0.120 nan 8.230 nan 0.000 0.431 82 L N -1.716 119.355 121.223 -0.253 0.000 2.017 82 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 82 L C 2.377 179.216 176.870 -0.053 0.000 1.073 82 L CA 1.692 56.385 54.840 -0.246 0.000 0.745 82 L CB -0.526 41.287 42.059 -0.410 0.000 0.894 82 L HN 0.362 nan 8.230 nan 0.000 0.432 83 F N 0.191 120.065 119.950 -0.126 0.000 2.046 83 F HA -0.311 4.216 4.527 -0.000 0.000 0.297 83 F C 2.346 178.054 175.800 -0.154 0.000 1.123 83 F CA 2.368 60.282 58.000 -0.142 0.000 1.199 83 F CB -0.476 38.414 39.000 -0.182 0.000 0.972 83 F HN 0.200 nan 8.300 nan 0.000 0.474 84 H N -0.516 118.557 119.070 0.004 0.000 2.423 84 H HA 0.058 4.614 4.556 -0.000 0.000 0.297 84 H C 2.266 177.521 175.328 -0.123 0.000 1.075 84 H CA 1.244 57.240 56.048 -0.085 0.000 1.342 84 H CB -0.584 29.196 29.762 0.031 0.000 1.395 84 H HN 0.357 nan 8.280 nan 0.000 0.530 85 A N 0.813 123.643 122.820 0.017 0.000 1.930 85 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 85 A C 2.498 180.037 177.584 -0.075 0.000 1.175 85 A CA 1.387 53.408 52.037 -0.026 0.000 0.627 85 A CB -0.952 18.033 19.000 -0.026 0.000 0.815 85 A HN 0.464 nan 8.150 nan 0.000 0.443 86 A N -0.273 122.471 122.820 -0.128 0.000 1.902 86 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 86 A C 1.713 179.181 177.584 -0.195 0.000 1.181 86 A CA 1.319 53.264 52.037 -0.153 0.000 0.623 86 A CB -0.357 18.539 19.000 -0.174 0.000 0.818 86 A HN 0.565 nan 8.150 nan 0.000 0.443 90 E N 0.984 121.149 120.200 -0.059 0.000 2.046 90 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 90 E C 1.575 178.149 176.600 -0.043 0.000 0.982 90 E CA 1.530 57.897 56.400 -0.054 0.000 0.800 90 E CB -0.072 29.585 29.700 -0.072 0.000 0.756 90 E HN 0.730 nan 8.360 nan 0.000 0.449 91 E N -0.033 120.139 120.200 -0.047 0.000 2.110 91 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 91 E C 1.681 178.269 176.600 -0.020 0.000 0.988 91 E CA 0.794 57.175 56.400 -0.032 0.000 0.804 91 E CB 0.162 29.844 29.700 -0.031 0.000 0.745 91 E HN -0.031 nan 8.360 nan 0.000 0.458 92 K N -0.644 119.744 120.400 -0.020 0.000 2.374 92 K HA 0.093 4.413 4.320 -0.000 0.000 0.196 92 K C 0.775 177.366 176.600 -0.014 0.000 1.023 92 K CA 0.602 56.881 56.287 -0.013 0.000 1.103 92 K CB 1.111 33.605 32.500 -0.009 0.000 0.848 92 K HN 0.239 nan 8.250 nan 0.000 0.528 93 G N 3.331 112.120 108.800 -0.018 0.000 2.198 93 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 93 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 93 G C -0.096 174.794 174.900 -0.017 0.000 1.042 93 G CA 0.496 45.586 45.100 -0.017 0.000 0.791 93 G HN 0.411 nan 8.290 nan 0.000 0.502 94 R N -0.682 119.807 120.500 -0.019 0.000 2.732 94 R HA 0.638 4.978 4.340 -0.000 0.000 0.278 94 R C -0.242 176.047 176.300 -0.019 0.000 0.976 94 R CA -0.974 55.116 56.100 -0.018 0.000 0.963 94 R CB 1.207 31.497 30.300 -0.016 0.000 1.150 94 R HN 0.285 nan 8.270 nan 0.000 0.478 95 Q N 1.104 120.894 119.800 -0.016 0.000 2.327 95 Q HA 0.220 4.560 4.340 -0.000 0.000 0.254 95 Q C -0.774 175.219 176.000 -0.012 0.000 0.952 95 Q CA -0.553 55.242 55.803 -0.014 0.000 0.884 95 Q CB 1.181 29.912 28.738 -0.011 0.000 1.224 95 Q HN 0.327 nan 8.270 nan 0.000 0.422 96 L N 3.859 125.077 121.223 -0.009 0.000 2.280 96 L HA 0.319 4.659 4.340 -0.000 0.000 0.287 96 L C -1.461 175.417 176.870 0.013 0.000 1.023 96 L CA -0.221 54.617 54.840 -0.003 0.000 0.819 96 L CB 0.775 42.827 42.059 -0.012 0.000 1.212 96 L HN 0.477 nan 8.230 nan 0.000 0.420 97 L N 6.200 127.435 121.223 0.021 0.000 2.295 97 L HA 0.458 4.798 4.340 -0.000 0.000 0.285 97 L C -0.333 176.583 176.870 0.076 0.000 1.035 97 L CA -0.406 54.461 54.840 0.044 0.000 0.806 97 L CB 1.705 43.778 42.059 0.024 0.000 1.214 97 L HN 0.586 nan 8.230 nan 0.000 0.426 98 L N 2.818 124.101 121.223 0.101 0.000 2.322 98 L HA 0.700 5.040 4.340 -0.000 0.000 0.279 98 L C 0.102 177.068 176.870 0.160 0.000 1.036 98 L CA -0.536 54.377 54.840 0.122 0.000 0.807 98 L CB 1.832 43.956 42.059 0.109 0.000 1.226 98 L HN 0.673 nan 8.230 nan 0.000 0.433 99 A N 1.404 124.314 122.820 0.150 0.000 2.393 99 A HA 0.451 4.771 4.320 -0.000 0.000 0.306 99 A C -1.234 176.374 177.584 0.040 0.000 1.050 99 A CA -0.574 51.538 52.037 0.126 0.000 0.724 99 A CB 1.575 20.718 19.000 0.238 0.000 1.248 99 A HN 0.649 nan 8.150 nan 0.000 0.424 100 D N 2.055 122.433 120.400 -0.037 0.000 2.339 100 D HA 0.406 5.046 4.640 -0.000 0.000 0.241 100 D C 1.279 177.527 176.300 -0.087 0.000 1.183 100 D CA 0.712 54.669 54.000 -0.071 0.000 0.859 100 D CB 1.145 41.890 40.800 -0.091 0.000 1.067 100 D HN 0.513 nan 8.370 nan 0.000 0.484 101 G N 3.531 112.276 108.800 -0.092 0.000 2.813 101 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.209 101 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.209 101 G C 0.852 175.670 174.900 -0.136 0.000 1.150 101 G CA 0.305 45.354 45.100 -0.085 0.000 0.785 101 G HN 0.663 nan 8.290 nan 0.000 0.535 102 K N -1.380 118.884 120.400 -0.227 0.000 1.779 102 K HA -0.319 4.001 4.320 -0.000 0.000 0.128 102 K C 0.374 176.675 176.600 -0.498 0.000 1.288 102 K CA 2.010 58.077 56.287 -0.367 0.000 0.398 102 K CB -0.757 31.649 32.500 -0.157 0.000 0.609 102 K HN 0.472 nan 8.250 nan 0.000 0.874 103 H N -0.145 118.865 119.070 -0.100 0.000 3.007 103 H HA 0.300 4.856 4.556 -0.000 0.000 0.251 103 H C -0.779 174.064 175.328 -0.809 0.000 1.188 103 H CA 0.270 56.209 56.048 -0.182 0.000 1.017 103 H CB 0.886 30.578 29.762 -0.115 0.000 1.805 103 H HN 0.463 nan 8.280 nan 0.000 0.659 104 S N -1.220 114.103 115.700 -0.630 0.000 2.671 104 S HA 0.650 5.120 4.470 -0.000 0.000 0.277 104 S C 1.050 175.449 174.600 -0.334 0.000 1.165 104 S CA -0.365 57.329 58.200 -0.844 0.000 0.822 104 S CB 1.436 64.366 63.200 -0.450 0.000 1.150 104 S HN 0.063 nan 8.310 nan 0.000 0.479 105 A N 0.410 123.125 122.820 -0.175 0.000 1.930 105 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 105 A C 1.952 179.525 177.584 -0.019 0.000 1.175 105 A CA 1.785 53.830 52.037 0.013 0.000 0.627 105 A CB -1.091 17.937 19.000 0.048 0.000 0.815 105 A HN 0.949 nan 8.150 nan 0.000 0.443 106 E N -0.162 120.002 120.200 -0.059 0.000 2.072 106 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 106 E C 1.861 178.435 176.600 -0.042 0.000 0.982 106 E CA 1.219 57.594 56.400 -0.043 0.000 0.803 106 E CB -0.105 29.564 29.700 -0.052 0.000 0.755 106 E HN 0.731 nan 8.360 nan 0.000 0.453 107 E N 0.289 120.446 120.200 -0.071 0.000 2.150 107 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 107 E C 1.983 178.558 176.600 -0.042 0.000 0.985 107 E CA 0.963 57.324 56.400 -0.065 0.000 0.814 107 E CB 0.063 29.706 29.700 -0.094 0.000 0.752 107 E HN 0.328 nan 8.360 nan 0.000 0.466 108 E N 0.445 120.631 120.200 -0.024 0.000 2.106 108 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 108 E C 2.138 178.748 176.600 0.016 0.000 0.984 108 E CA 0.450 56.854 56.400 0.007 0.000 0.806 108 E CB 0.003 29.729 29.700 0.044 0.000 0.750 108 E HN 0.090 nan 8.360 nan 0.000 0.458 109 R N 1.041 121.548 120.500 0.013 0.000 2.075 109 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 109 R C 2.153 178.465 176.300 0.019 0.000 1.126 109 R CA 1.404 57.515 56.100 0.017 0.000 0.963 109 R CB 0.052 30.361 30.300 0.015 0.000 0.858 109 R HN 0.170 nan 8.270 nan 0.000 0.435 110 Q N -0.372 119.435 119.800 0.012 0.000 2.084 110 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 110 Q C 2.096 178.129 176.000 0.055 0.000 0.978 110 Q CA 1.744 57.560 55.803 0.023 0.000 0.844 110 Q CB -0.088 28.648 28.738 -0.004 0.000 0.898 110 Q HN 0.431 nan 8.270 nan 0.000 0.426 111 A N 0.750 123.593 122.820 0.040 0.000 1.902 111 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 111 A C 2.014 179.670 177.584 0.121 0.000 1.181 111 A CA 1.153 53.239 52.037 0.082 0.000 0.623 111 A CB -0.626 18.397 19.000 0.038 0.000 0.818 111 A HN 0.319 nan 8.150 nan 0.000 0.443 112 I N -0.957 119.650 120.570 0.061 0.000 2.179 112 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 112 I C 2.782 178.895 176.117 -0.006 0.000 1.088 112 I CA 1.819 63.134 61.300 0.024 0.000 1.357 112 I CB -0.321 37.680 38.000 0.002 0.000 1.051 112 I HN 0.359 nan 8.210 nan 0.000 0.409 113 Q N 0.435 120.242 119.800 0.012 0.000 2.084 113 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 113 Q C 2.080 178.103 176.000 0.038 0.000 0.978 113 Q CA 1.905 57.709 55.803 0.002 0.000 0.844 113 Q CB -0.608 28.150 28.738 0.034 0.000 0.898 113 Q HN 0.598 nan 8.270 nan 0.000 0.426 114 Y N -0.126 120.157 120.300 -0.028 0.000 2.181 114 Y HA -0.168 4.382 4.550 0.000 0.000 0.288 114 Y C 1.528 177.416 175.900 -0.020 0.000 1.146 114 Y CA 1.684 59.773 58.100 -0.018 0.000 1.164 114 Y CB -0.192 38.261 38.460 -0.012 0.000 0.982 114 Y HN 0.146 nan 8.280 nan 0.000 0.515 115 L N -0.528 120.611 121.223 -0.140 0.000 2.109 115 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 115 L C 2.428 179.190 176.870 -0.181 0.000 1.086 115 L CA 0.908 55.616 54.840 -0.220 0.000 0.760 115 L CB -0.531 41.494 42.059 -0.057 0.000 0.910 115 L HN 0.279 nan 8.230 nan 0.000 0.437 116 L N -0.453 120.684 121.223 -0.143 0.000 2.093 116 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 116 L C 2.141 178.947 176.870 -0.106 0.000 1.085 116 L CA 1.014 55.765 54.840 -0.148 0.000 0.755 116 L CB -0.513 41.392 42.059 -0.256 0.000 0.904 116 L HN 0.256 nan 8.230 nan 0.000 0.435 117 D N -0.013 120.323 120.400 -0.107 0.000 2.144 117 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 117 D C 2.241 178.471 176.300 -0.117 0.000 0.978 117 D CA 1.098 55.051 54.000 -0.078 0.000 0.833 117 D CB -0.029 40.745 40.800 -0.043 0.000 0.961 117 D HN 0.274 nan 8.370 nan 0.000 0.470 118 L N -0.466 120.628 121.223 -0.215 0.000 2.552 118 L HA 0.109 4.449 4.340 -0.000 0.000 0.227 118 L C 0.195 176.986 176.870 -0.131 0.000 1.146 118 L CA 0.074 54.790 54.840 -0.208 0.000 0.858 118 L CB -0.017 41.833 42.059 -0.348 0.000 0.969 118 L HN -0.029 nan 8.230 nan 0.000 0.451 119 R N -0.766 119.669 120.500 -0.109 0.000 3.246 119 R HA -0.143 4.197 4.340 -0.000 0.000 0.260 119 R C -0.324 175.938 176.300 -0.063 0.000 1.034 119 R CA -0.101 55.959 56.100 -0.067 0.000 0.691 119 R CB -2.201 28.073 30.300 -0.044 0.000 1.186 119 R HN 0.257 nan 8.270 nan 0.000 0.416 120 C N 0.744 119.999 119.300 -0.075 0.000 2.653 120 C HA 0.030 4.490 4.460 -0.000 0.000 0.421 120 C C 1.861 176.831 174.990 -0.033 0.000 1.334 120 C CA -0.591 58.395 59.018 -0.053 0.000 1.885 120 C CB 0.589 28.297 27.740 -0.053 0.000 2.645 120 C HN 0.529 nan 8.230 nan 0.000 0.601 121 D N 1.074 121.461 120.400 -0.022 0.000 2.178 121 D HA 0.057 4.697 4.640 -0.000 0.000 0.201 121 D C 0.707 177.005 176.300 -0.004 0.000 0.980 121 D CA 1.526 55.519 54.000 -0.012 0.000 0.842 121 D CB 0.084 40.875 40.800 -0.014 0.000 0.948 121 D HN 0.753 nan 8.370 nan 0.000 0.472 122 A N -0.779 122.039 122.820 -0.004 0.000 2.606 122 A HA 0.678 4.998 4.320 -0.000 0.000 0.293 122 A C -1.051 176.540 177.584 0.012 0.000 1.082 122 A CA -0.627 51.416 52.037 0.010 0.000 0.685 122 A CB 1.219 20.225 19.000 0.010 0.000 1.284 122 A HN -0.006 nan 8.150 nan 0.000 0.408 126 Y N 9.853 130.228 120.300 0.125 0.000 2.721 126 Y HA 0.634 5.184 4.550 -0.000 0.000 0.328 126 Y C -2.614 173.296 175.900 0.016 0.000 1.003 126 Y CA -3.337 54.806 58.100 0.072 0.000 1.275 126 Y CB 0.586 39.118 38.460 0.120 0.000 1.097 126 Y HN 0.225 nan 8.280 nan 0.000 0.514 127 P HA 0.194 nan 4.420 nan 0.000 0.282 127 P C 0.023 177.173 177.300 -0.250 0.000 1.262 127 P CA -0.104 62.952 63.100 -0.074 0.000 0.773 127 P CB 1.940 33.653 31.700 0.023 0.000 0.879 128 R N 3.286 123.581 120.500 -0.342 0.000 2.090 128 R HA 0.126 4.466 4.340 -0.000 0.000 0.219 128 R C 1.035 177.026 176.300 -0.516 0.000 1.100 128 R CA 1.668 57.443 56.100 -0.542 0.000 0.991 128 R CB -0.799 29.083 30.300 -0.697 0.000 0.893 128 R HN 0.316 nan 8.270 nan 0.000 0.443 129 F N -0.525 119.362 119.950 -0.105 0.000 2.514 129 F HA 0.311 4.838 4.527 -0.000 0.000 0.281 129 F C 0.427 176.204 175.800 -0.039 0.000 1.060 129 F CA -0.507 57.457 58.000 -0.060 0.000 1.397 129 F CB -0.275 38.696 39.000 -0.049 0.000 1.129 129 F HN -0.085 nan 8.300 nan 0.000 0.620 130 L N 1.528 122.840 121.223 0.149 0.000 2.462 130 L HA 0.155 4.495 4.340 -0.000 0.000 0.272 130 L C 0.706 177.608 176.870 0.052 0.000 1.166 130 L CA -0.379 54.513 54.840 0.086 0.000 0.880 130 L CB 0.131 42.228 42.059 0.065 0.000 1.142 130 L HN 0.087 nan 8.230 nan 0.000 0.473 131 S N 3.649 119.376 115.700 0.045 0.000 2.568 131 S HA 0.061 4.531 4.470 -0.000 0.000 0.282 131 S C 1.336 175.948 174.600 0.020 0.000 1.338 131 S CA -0.115 58.102 58.200 0.029 0.000 1.045 131 S CB 0.957 64.172 63.200 0.024 0.000 0.873 131 S HN 0.592 nan 8.310 nan 0.000 0.516 132 V N 3.284 123.204 119.914 0.010 0.000 2.407 132 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 132 V C 1.985 178.074 176.094 -0.008 0.000 1.055 132 V CA 2.320 64.620 62.300 -0.001 0.000 1.049 132 V CB -0.699 31.113 31.823 -0.018 0.000 0.662 132 V HN 0.885 nan 8.190 nan 0.000 0.455 133 D N -0.540 119.855 120.400 -0.008 0.000 2.144 133 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 133 D C 2.177 178.474 176.300 -0.004 0.000 0.978 133 D CA 1.104 55.097 54.000 -0.011 0.000 0.833 133 D CB -0.088 40.706 40.800 -0.009 0.000 0.961 133 D HN 0.575 nan 8.370 nan 0.000 0.470 134 E N 0.290 120.493 120.200 0.005 0.000 2.106 134 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 134 E C 2.321 178.928 176.600 0.013 0.000 0.984 134 E CA 0.452 56.859 56.400 0.012 0.000 0.806 134 E CB 0.018 29.729 29.700 0.019 0.000 0.750 134 E HN 0.312 nan 8.360 nan 0.000 0.458 135 I N 1.436 122.013 120.570 0.013 0.000 2.315 135 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 135 I C 2.060 178.174 176.117 -0.005 0.000 1.117 135 I CA 0.813 62.121 61.300 0.013 0.000 1.404 135 I CB -0.192 37.821 38.000 0.023 0.000 1.071 135 I HN 0.011 nan 8.210 nan 0.000 0.419 136 D N 1.119 121.508 120.400 -0.018 0.000 2.133 136 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 136 D C 1.722 178.002 176.300 -0.033 0.000 0.997 136 D CA 1.478 55.454 54.000 -0.040 0.000 0.840 136 D CB -0.219 40.559 40.800 -0.037 0.000 0.947 136 D HN 0.313 nan 8.370 nan 0.000 0.452 137 D N 0.232 120.625 120.400 -0.012 0.000 2.097 137 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 137 D C 2.330 178.643 176.300 0.021 0.000 0.989 137 D CA 0.486 54.485 54.000 -0.002 0.000 0.827 137 D CB -0.339 40.464 40.800 0.005 0.000 0.966 137 D HN 0.333 nan 8.370 nan 0.000 0.456 138 I N 0.680 121.278 120.570 0.047 0.000 2.226 138 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 138 I C 2.409 178.617 176.117 0.151 0.000 1.100 138 I CA 0.705 62.078 61.300 0.122 0.000 1.374 138 I CB -0.199 37.849 38.000 0.080 0.000 1.057 138 I HN -0.049 nan 8.210 nan 0.000 0.413 139 I N 0.699 121.286 120.570 0.029 0.000 2.286 139 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 139 I C 2.046 178.138 176.117 -0.042 0.000 1.115 139 I CA 1.303 62.576 61.300 -0.045 0.000 1.392 139 I CB -0.472 37.392 38.000 -0.227 0.000 1.065 139 I HN 0.243 nan 8.210 nan 0.000 0.418 140 D N 1.126 121.500 120.400 -0.042 0.000 2.144 140 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 140 D C 2.179 178.446 176.300 -0.055 0.000 0.984 140 D CA 1.539 55.511 54.000 -0.046 0.000 0.834 140 D CB -0.069 40.705 40.800 -0.043 0.000 0.955 140 D HN 0.358 nan 8.370 nan 0.000 0.465 141 A N -0.106 122.672 122.820 -0.069 0.000 2.167 141 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 141 A C 0.128 177.436 177.584 -0.461 0.000 1.151 141 A CA 0.718 52.608 52.037 -0.246 0.000 0.735 141 A CB -0.260 18.567 19.000 -0.287 0.000 0.802 141 A HN 0.249 nan 8.150 nan 0.000 0.467 142 H N -2.079 116.981 119.070 -0.015 0.000 2.717 142 H HA 0.359 4.915 4.556 -0.000 0.000 0.366 142 H C 1.014 176.343 175.328 0.002 0.000 1.132 142 H CA 0.062 56.107 56.048 -0.005 0.000 1.180 142 H CB 1.861 31.623 29.762 -0.001 0.000 1.678 142 H HN 0.154 nan 8.280 nan 0.000 0.537 143 S N 1.640 117.411 115.700 0.118 0.000 2.489 143 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 143 S C 0.453 175.105 174.600 0.088 0.000 0.995 143 S CA 0.053 58.300 58.200 0.078 0.000 0.934 143 S CB -0.084 63.143 63.200 0.045 0.000 0.771 143 S HN 0.568 nan 8.310 nan 0.000 0.522 144 Q N 3.106 122.966 119.800 0.101 0.000 2.293 144 Q HA 0.402 4.742 4.340 -0.000 0.000 0.263 144 Q C -2.684 173.378 176.000 0.105 0.000 1.002 144 Q CA -1.776 54.070 55.803 0.072 0.000 0.910 144 Q CB 0.263 29.022 28.738 0.035 0.000 1.185 144 Q HN 0.255 nan 8.270 nan 0.000 0.401 145 P HA -0.004 nan 4.420 nan 0.000 0.267 145 P C -0.760 176.639 177.300 0.165 0.000 1.209 145 P CA 0.410 63.633 63.100 0.204 0.000 0.763 145 P CB 0.510 32.251 31.700 0.069 0.000 0.816 149 L N 4.372 125.657 121.223 0.105 0.000 2.309 149 L HA 0.768 5.108 4.340 -0.000 0.000 0.282 149 L C 0.750 177.572 176.870 -0.080 0.000 1.036 149 L CA 0.665 55.516 54.840 0.017 0.000 0.806 149 L CB 1.098 43.145 42.059 -0.020 0.000 1.220 149 L HN 0.846 nan 8.230 nan 0.000 0.429 150 N N 2.131 120.770 118.700 -0.103 0.000 2.776 150 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 150 N C -1.191 174.353 175.510 0.057 0.000 1.112 150 N CA 0.927 53.873 53.050 -0.173 0.000 0.733 150 N CB -0.501 37.450 38.487 -0.893 0.000 1.097 150 N HN 0.640 nan 8.380 nan 0.000 0.558 151 R N 0.115 120.698 120.500 0.139 0.000 2.668 151 R HA 0.385 4.725 4.340 -0.000 0.000 0.272 151 R C -0.528 175.801 176.300 0.049 0.000 1.019 151 R CA -0.694 55.474 56.100 0.114 0.000 0.894 151 R CB 1.379 31.734 30.300 0.091 0.000 1.228 151 R HN 0.236 nan 8.270 nan 0.000 0.460 152 R N 2.644 123.068 120.500 -0.127 0.000 2.265 152 R HA 0.403 4.743 4.340 -0.000 0.000 0.328 152 R C -0.522 175.611 176.300 -0.279 0.000 0.969 152 R CA -0.498 55.329 56.100 -0.456 0.000 0.832 152 R CB 0.661 30.364 30.300 -0.995 0.000 1.139 152 R HN 0.493 nan 8.270 nan 0.000 0.457 153 L N 5.221 126.326 121.223 -0.197 0.000 2.349 153 L HA 0.288 4.628 4.340 -0.000 0.000 0.275 153 L C 1.657 178.445 176.870 -0.136 0.000 1.115 153 L CA -0.436 54.336 54.840 -0.114 0.000 0.820 153 L CB 1.212 43.247 42.059 -0.041 0.000 1.135 153 L HN 0.610 nan 8.230 nan 0.000 0.445 154 R N 2.196 122.634 120.500 -0.103 0.000 2.080 154 R HA -0.058 4.282 4.340 -0.000 0.000 0.222 154 R C 1.597 177.861 176.300 -0.061 0.000 1.107 154 R CA 0.841 56.885 56.100 -0.093 0.000 0.980 154 R CB -0.011 30.245 30.300 -0.074 0.000 0.879 154 R HN 0.581 nan 8.270 nan 0.000 0.439 155 K N 0.872 121.244 120.400 -0.047 0.000 2.161 155 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 155 K C 0.584 177.172 176.600 -0.020 0.000 1.035 155 K CA 0.347 56.614 56.287 -0.032 0.000 0.970 155 K CB 0.319 32.799 32.500 -0.032 0.000 0.866 155 K HN -0.012 nan 8.250 nan 0.000 0.461 156 N N 2.657 121.338 118.700 -0.032 0.000 3.303 156 N HA -0.017 4.723 4.740 -0.000 0.000 0.304 156 N C 0.467 176.021 175.510 0.073 0.000 1.302 156 N CA 0.170 53.216 53.050 -0.007 0.000 1.213 156 N CB 1.038 39.431 38.487 -0.156 0.000 1.481 156 N HN 0.310 nan 8.380 nan 0.000 0.546 157 S N -0.796 114.938 115.700 0.056 0.000 2.474 157 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 157 S C 1.891 176.562 174.600 0.118 0.000 0.997 157 S CA 0.756 58.989 58.200 0.055 0.000 0.949 157 S CB -0.123 63.089 63.200 0.019 0.000 0.766 157 S HN 0.385 nan 8.310 nan 0.000 0.517 158 S N 0.708 116.487 115.700 0.132 0.000 2.489 158 S HA 0.013 4.483 4.470 -0.000 0.000 0.228 158 S C 1.456 176.099 174.600 0.072 0.000 0.995 158 S CA 0.339 58.592 58.200 0.089 0.000 0.934 158 S CB -0.904 62.317 63.200 0.034 0.000 0.771 158 S HN 0.742 nan 8.310 nan 0.000 0.522 159 H N 1.785 120.880 119.070 0.042 0.000 2.548 159 H HA 0.196 4.752 4.556 -0.000 0.000 0.268 159 H C 0.535 175.903 175.328 0.066 0.000 0.975 159 H CA 0.734 56.811 56.048 0.048 0.000 1.195 159 H CB 0.237 30.022 29.762 0.038 0.000 1.397 159 H HN 0.575 nan 8.280 nan 0.000 0.572 160 S N 0.633 116.445 115.700 0.185 0.000 2.482 160 S HA 0.471 4.941 4.470 -0.000 0.000 0.303 160 S C -0.359 174.400 174.600 0.264 0.000 1.091 160 S CA -0.817 57.491 58.200 0.180 0.000 1.057 160 S CB 2.701 65.973 63.200 0.121 0.000 1.031 160 S HN -0.080 nan 8.310 nan 0.000 0.485 161 V N 5.145 125.211 119.914 0.254 0.000 2.357 161 V HA 0.632 4.752 4.120 -0.000 0.000 0.284 161 V C -0.409 175.891 176.094 0.344 0.000 1.018 161 V CA -0.540 61.937 62.300 0.294 0.000 0.841 161 V CB 0.616 32.530 31.823 0.151 0.000 0.991 161 V HN 0.961 nan 8.190 nan 0.000 0.437 162 W N 3.862 125.230 121.300 0.113 0.000 2.992 162 W HA 0.763 5.423 4.660 -0.000 0.000 0.342 162 W C -1.077 175.505 176.519 0.106 0.000 1.176 162 W CA -1.914 55.474 57.345 0.072 0.000 1.118 162 W CB 1.236 30.731 29.460 0.058 0.000 1.457 162 W HN 0.608 nan 8.180 nan 0.000 0.573 163 C N 2.323 121.597 119.300 -0.044 0.000 2.417 163 C HA 0.328 4.788 4.460 -0.000 0.000 0.324 163 C C -0.038 174.774 174.990 -0.297 0.000 1.240 163 C CA -0.331 58.498 59.018 -0.314 0.000 1.632 163 C CB 0.668 28.185 27.740 -0.372 0.000 2.241 163 C HN 0.610 nan 8.230 nan 0.000 0.499 164 D N 2.950 123.161 120.400 -0.315 0.000 2.498 164 D HA 0.116 4.756 4.640 -0.000 0.000 0.229 164 D C 1.389 177.716 176.300 0.043 0.000 1.188 164 D CA 0.315 54.303 54.000 -0.020 0.000 1.028 164 D CB 0.009 40.781 40.800 -0.047 0.000 1.087 164 D HN 0.691 nan 8.370 nan 0.000 0.510 165 H N 1.863 121.070 119.070 0.228 0.000 2.457 165 H HA -0.115 4.441 4.556 -0.000 0.000 0.294 165 H C 1.787 177.246 175.328 0.218 0.000 1.064 165 H CA 1.051 57.228 56.048 0.214 0.000 1.330 165 H CB 0.386 30.258 29.762 0.183 0.000 1.395 165 H HN 0.353 nan 8.280 nan 0.000 0.541 166 K N 1.207 121.792 120.400 0.308 0.000 2.002 166 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 166 K C 2.328 179.086 176.600 0.262 0.000 1.048 166 K CA 1.557 57.995 56.287 0.252 0.000 0.930 166 K CB 0.052 32.668 32.500 0.193 0.000 0.714 166 K HN 0.005 nan 8.250 nan 0.000 0.438 167 Q N 0.180 120.104 119.800 0.206 0.000 2.119 167 Q HA -0.060 4.280 4.340 -0.000 0.000 0.201 167 Q C 1.796 177.964 176.000 0.280 0.000 0.972 167 Q CA 2.281 58.194 55.803 0.183 0.000 0.847 167 Q CB -0.556 28.229 28.738 0.078 0.000 0.903 167 Q HN 0.454 nan 8.270 nan 0.000 0.433 168 T N -0.575 114.136 114.554 0.262 0.000 2.684 168 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 168 T C 1.848 176.791 174.700 0.405 0.000 1.036 168 T CA 1.486 63.765 62.100 0.299 0.000 1.148 168 T CB -0.584 68.473 68.868 0.315 0.000 0.863 168 T HN 0.358 nan 8.240 nan 0.000 0.436 169 S N 0.265 116.260 115.700 0.492 0.000 2.368 169 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 169 S C 1.749 176.603 174.600 0.423 0.000 1.029 169 S CA 0.996 59.539 58.200 0.572 0.000 0.988 169 S CB -0.618 62.883 63.200 0.503 0.000 0.838 169 S HN 0.465 nan 8.310 nan 0.000 0.462 170 F N 3.226 123.313 119.950 0.229 0.000 2.043 170 F HA -0.232 4.295 4.527 -0.000 0.000 0.297 170 F C 2.078 177.957 175.800 0.131 0.000 1.118 170 F CA 2.351 60.446 58.000 0.159 0.000 1.202 170 F CB -0.743 38.336 39.000 0.131 0.000 0.965 170 F HN 0.258 nan 8.300 nan 0.000 0.482 171 N N 0.763 119.675 118.700 0.353 0.000 2.104 171 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 171 N C 1.930 177.467 175.510 0.046 0.000 1.024 171 N CA 1.614 54.779 53.050 0.192 0.000 0.853 171 N CB -0.987 37.633 38.487 0.221 0.000 1.008 171 N HN 0.482 nan 8.380 nan 0.000 0.424 172 A N 0.492 123.355 122.820 0.072 0.000 1.898 172 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 172 A C 2.439 180.016 177.584 -0.013 0.000 1.181 172 A CA 1.246 53.286 52.037 0.005 0.000 0.620 172 A CB -0.641 18.333 19.000 -0.042 0.000 0.819 172 A HN 0.121 nan 8.150 nan 0.000 0.442 173 V N -0.227 119.693 119.914 0.010 0.000 2.548 173 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 173 V C 2.954 178.918 176.094 -0.217 0.000 1.055 173 V CA 1.554 63.836 62.300 -0.031 0.000 1.065 173 V CB -1.074 30.788 31.823 0.066 0.000 0.681 173 V HN 0.593 nan 8.190 nan 0.000 0.462 174 A N -0.217 122.397 122.820 -0.344 0.000 1.933 174 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 174 A C 2.187 179.637 177.584 -0.223 0.000 1.175 174 A CA 1.693 53.460 52.037 -0.450 0.000 0.628 174 A CB -0.382 18.380 19.000 -0.396 0.000 0.814 174 A HN 0.599 nan 8.150 nan 0.000 0.444 175 E N -0.420 119.715 120.200 -0.108 0.000 2.150 175 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 175 E C 1.853 178.444 176.600 -0.015 0.000 0.985 175 E CA 0.909 57.285 56.400 -0.041 0.000 0.814 175 E CB -0.221 29.467 29.700 -0.021 0.000 0.752 175 E HN 0.625 nan 8.360 nan 0.000 0.466 176 L N 0.496 121.706 121.223 -0.022 0.000 2.056 176 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 176 L C 2.308 179.239 176.870 0.103 0.000 1.078 176 L CA 0.906 55.782 54.840 0.058 0.000 0.749 176 L CB -0.198 41.854 42.059 -0.012 0.000 0.901 176 L HN 0.125 nan 8.230 nan 0.000 0.433 177 I N -0.211 120.330 120.570 -0.048 0.000 2.202 177 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 177 I C 1.966 178.064 176.117 -0.032 0.000 1.091 177 I CA 1.012 62.263 61.300 -0.081 0.000 1.368 177 I CB -0.411 37.399 38.000 -0.317 0.000 1.058 177 I HN 0.311 nan 8.210 nan 0.000 0.410 178 N N 1.152 119.829 118.700 -0.039 0.000 2.381 178 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 178 N C 1.608 177.126 175.510 0.013 0.000 1.025 178 N CA 1.281 54.338 53.050 0.011 0.000 0.888 178 N CB -0.241 38.260 38.487 0.022 0.000 0.965 178 N HN 0.348 nan 8.380 nan 0.000 0.438 179 A N -0.416 122.419 122.820 0.025 0.000 2.251 179 A HA 0.433 4.753 4.320 -0.000 0.000 0.209 179 A C 1.457 178.998 177.584 -0.071 0.000 1.187 179 A CA 0.795 52.841 52.037 0.014 0.000 0.823 179 A CB -0.146 18.905 19.000 0.084 0.000 0.846 179 A HN 0.297 nan 8.150 nan 0.000 0.486 180 G N -1.409 107.353 108.800 -0.064 0.000 2.163 180 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.213 180 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.213 180 G C -0.092 174.709 174.900 -0.165 0.000 0.991 180 G CA -0.025 45.005 45.100 -0.117 0.000 0.653 180 G HN 0.621 nan 8.290 nan 0.000 0.518 181 H N 0.820 119.893 119.070 0.004 0.000 2.742 181 H HA 0.345 4.901 4.556 -0.000 0.000 0.302 181 H C 0.922 176.260 175.328 0.018 0.000 1.069 181 H CA 0.246 56.306 56.048 0.021 0.000 1.446 181 H CB 1.410 31.192 29.762 0.034 0.000 1.462 181 H HN 0.225 nan 8.280 nan 0.000 0.499 182 Q N 2.066 121.944 119.800 0.129 0.000 2.442 182 Q HA 0.065 4.405 4.340 -0.000 0.000 0.228 182 Q C -0.099 175.965 176.000 0.107 0.000 0.902 182 Q CA 0.557 56.411 55.803 0.086 0.000 0.933 182 Q CB 0.887 29.658 28.738 0.055 0.000 1.071 182 Q HN 0.691 nan 8.270 nan 0.000 0.562 183 E N 1.192 121.481 120.200 0.148 0.000 2.063 183 E HA 0.412 4.762 4.350 -0.000 0.000 0.265 183 E C -0.772 175.972 176.600 0.239 0.000 0.919 183 E CA -0.119 56.388 56.400 0.178 0.000 0.756 183 E CB 1.149 30.954 29.700 0.175 0.000 1.120 183 E HN 0.089 nan 8.360 nan 0.000 0.414 184 I N 2.659 123.364 120.570 0.225 0.000 2.410 184 I HA 0.392 4.562 4.170 -0.000 0.000 0.286 184 I C 0.104 176.358 176.117 0.228 0.000 1.009 184 I CA -0.786 60.655 61.300 0.235 0.000 1.111 184 I CB 1.674 39.828 38.000 0.256 0.000 1.262 184 I HN 0.450 nan 8.210 nan 0.000 0.443 185 A N 6.247 129.066 122.820 -0.002 0.000 2.304 185 A HA 0.662 4.982 4.320 -0.000 0.000 0.271 185 A C -1.096 176.366 177.584 -0.202 0.000 1.091 185 A CA -0.036 51.852 52.037 -0.247 0.000 0.812 185 A CB 0.559 19.013 19.000 -0.910 0.000 1.056 185 A HN 0.623 nan 8.150 nan 0.000 0.489 186 F N 1.083 120.756 119.950 -0.462 0.000 2.557 186 F HA 0.568 5.095 4.527 -0.000 0.000 0.316 186 F C -1.049 174.526 175.800 -0.376 0.000 1.141 186 F CA -0.642 57.024 58.000 -0.557 0.000 0.922 186 F CB 1.506 39.832 39.000 -1.124 0.000 1.194 186 F HN 0.424 nan 8.300 nan 0.000 0.443 187 L N 5.626 126.432 121.223 -0.695 0.000 2.287 187 L HA 0.466 4.806 4.340 -0.000 0.000 0.287 187 L C 0.200 176.703 176.870 -0.610 0.000 1.022 187 L CA -0.766 53.787 54.840 -0.479 0.000 0.814 187 L CB 1.745 43.585 42.059 -0.365 0.000 1.217 187 L HN 0.701 nan 8.230 nan 0.000 0.420 188 T N -0.103 114.287 114.554 -0.274 0.000 2.874 188 T HA 0.550 4.900 4.350 -0.000 0.000 0.281 188 T C 0.669 175.061 174.700 -0.513 0.000 0.994 188 T CA -0.302 61.673 62.100 -0.207 0.000 1.015 188 T CB 1.887 70.729 68.868 -0.044 0.000 1.028 188 T HN 0.586 nan 8.240 nan 0.000 0.523 189 G N 0.816 109.122 108.800 -0.823 0.000 2.485 189 G HA2 0.458 4.418 3.960 -0.000 0.000 0.260 189 G HA3 0.458 4.418 3.960 -0.000 0.000 0.260 189 G C 0.200 174.570 174.900 -0.884 0.000 1.459 189 G CA -0.802 43.318 45.100 -1.634 0.000 1.060 189 G HN 0.842 nan 8.290 nan 0.000 0.546 193 S N 1.199 116.935 115.700 0.060 0.000 2.474 193 S HA 0.405 4.875 4.470 -0.000 0.000 0.276 193 S C -1.463 173.204 174.600 0.111 0.000 1.227 193 S CA -0.853 57.419 58.200 0.119 0.000 1.050 193 S CB 1.404 64.818 63.200 0.357 0.000 0.939 193 S HN -0.203 nan 8.310 nan 0.000 0.490 194 P HA -0.075 nan 4.420 nan 0.000 0.215 194 P C 1.378 178.745 177.300 0.112 0.000 1.153 194 P CA 1.358 64.508 63.100 0.083 0.000 0.853 194 P CB -0.095 31.648 31.700 0.072 0.000 0.788 195 T N -1.198 113.425 114.554 0.115 0.000 2.777 195 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 195 T C 2.011 176.795 174.700 0.139 0.000 1.040 195 T CA 1.758 63.881 62.100 0.039 0.000 1.141 195 T CB -0.919 67.866 68.868 -0.137 0.000 0.868 195 T HN 0.136 nan 8.240 nan 0.000 0.444 196 S N 0.533 116.390 115.700 0.263 0.000 2.402 196 S HA -0.003 4.467 4.470 -0.000 0.000 0.229 196 S C 2.033 176.679 174.600 0.076 0.000 1.021 196 S CA 0.591 58.876 58.200 0.141 0.000 0.974 196 S CB -0.481 62.725 63.200 0.010 0.000 0.800 196 S HN 0.450 nan 8.310 nan 0.000 0.484 197 I N 1.074 121.690 120.570 0.077 0.000 2.202 197 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 197 I C 2.638 178.795 176.117 0.068 0.000 1.091 197 I CA 1.531 62.863 61.300 0.054 0.000 1.368 197 I CB -0.306 37.724 38.000 0.051 0.000 1.058 197 I HN 0.343 nan 8.210 nan 0.000 0.410 198 E N 0.359 120.622 120.200 0.104 0.000 2.110 198 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 198 E C 2.353 179.041 176.600 0.146 0.000 0.988 198 E CA 1.052 57.536 56.400 0.140 0.000 0.804 198 E CB 0.036 29.860 29.700 0.207 0.000 0.745 198 E HN 0.333 nan 8.360 nan 0.000 0.458 199 R N -0.054 120.525 120.500 0.131 0.000 2.090 199 R HA -0.089 4.251 4.340 -0.000 0.000 0.228 199 R C 2.379 178.748 176.300 0.116 0.000 1.110 199 R CA 0.717 56.912 56.100 0.158 0.000 0.973 199 R CB -0.265 30.051 30.300 0.026 0.000 0.869 199 R HN 0.136 nan 8.270 nan 0.000 0.440 200 L N 0.796 121.990 121.223 -0.049 0.000 2.093 200 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 200 L C 2.168 178.937 176.870 -0.168 0.000 1.085 200 L CA 1.745 56.315 54.840 -0.450 0.000 0.755 200 L CB -0.517 41.375 42.059 -0.278 0.000 0.904 200 L HN 0.096 nan 8.230 nan 0.000 0.435 201 A N -0.420 122.388 122.820 -0.020 0.000 1.877 201 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 201 A C 2.359 180.000 177.584 0.095 0.000 1.186 201 A CA 1.498 53.557 52.037 0.037 0.000 0.620 201 A CB -1.621 17.415 19.000 0.060 0.000 0.822 201 A HN 0.504 nan 8.150 nan 0.000 0.443 202 G N -1.643 107.253 108.800 0.159 0.000 2.442 202 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 202 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 202 G C 1.533 176.588 174.900 0.258 0.000 1.141 202 G CA 1.346 46.611 45.100 0.275 0.000 0.763 202 G HN 0.651 nan 8.290 nan 0.000 0.554 203 Y N 1.450 121.751 120.300 0.000 0.000 2.145 203 Y HA -0.050 4.500 4.550 0.000 0.000 0.286 203 Y C 2.763 178.621 175.900 -0.070 0.000 1.145 203 Y CA 2.141 60.191 58.100 -0.083 0.000 1.148 203 Y CB -0.200 38.019 38.460 -0.403 0.000 0.981 203 Y HN 0.148 nan 8.280 nan 0.000 0.507 204 K N -0.043 120.257 120.400 -0.167 0.000 2.057 204 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 204 K C 1.810 178.363 176.600 -0.079 0.000 1.049 204 K CA 1.810 57.977 56.287 -0.200 0.000 0.931 204 K CB -0.315 32.149 32.500 -0.061 0.000 0.714 204 K HN 0.322 nan 8.250 nan 0.000 0.440 205 D N 0.144 120.583 120.400 0.064 0.000 2.144 205 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 205 D C 1.719 178.197 176.300 0.296 0.000 0.984 205 D CA 1.233 55.355 54.000 0.204 0.000 0.834 205 D CB 0.068 41.050 40.800 0.304 0.000 0.955 205 D HN 0.250 nan 8.370 nan 0.000 0.465 206 A N -0.131 122.773 122.820 0.139 0.000 1.930 206 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 206 A C 2.233 179.770 177.584 -0.079 0.000 1.175 206 A CA 0.734 52.665 52.037 -0.177 0.000 0.627 206 A CB -0.622 18.087 19.000 -0.484 0.000 0.815 206 A HN 0.265 nan 8.150 nan 0.000 0.443 207 L N -0.854 120.266 121.223 -0.172 0.000 2.056 207 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 207 L C 3.102 179.958 176.870 -0.024 0.000 1.078 207 L CA 1.131 55.879 54.840 -0.154 0.000 0.749 207 L CB -0.669 41.208 42.059 -0.305 0.000 0.901 207 L HN 0.453 nan 8.230 nan 0.000 0.433 208 A N -0.505 122.314 122.820 -0.002 0.000 1.902 208 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 208 A C 2.161 179.785 177.584 0.066 0.000 1.181 208 A CA 1.361 53.417 52.037 0.031 0.000 0.623 208 A CB -0.385 18.635 19.000 0.033 0.000 0.818 208 A HN 0.472 nan 8.150 nan 0.000 0.443 209 Q N -1.629 118.250 119.800 0.133 0.000 2.435 209 Q HA -0.067 4.273 4.340 -0.000 0.000 0.207 209 Q C 0.472 176.443 176.000 -0.048 0.000 0.956 209 Q CA 0.793 56.654 55.803 0.097 0.000 0.917 209 Q CB 0.056 28.933 28.738 0.232 0.000 0.997 209 Q HN 0.874 nan 8.270 nan 0.000 0.497 210 H N -1.448 117.622 119.070 -0.000 0.000 2.505 210 H HA 0.231 4.787 4.556 -0.000 0.000 0.286 210 H C 0.788 176.109 175.328 -0.013 0.000 1.072 210 H CA 0.457 56.496 56.048 -0.014 0.000 1.141 210 H CB 0.806 30.540 29.762 -0.047 0.000 1.550 210 H HN 0.328 nan 8.280 nan 0.000 0.547 211 G N 0.929 109.766 108.800 0.061 0.000 2.153 211 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 211 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 211 G C 0.081 174.999 174.900 0.031 0.000 0.994 211 G CA 0.314 45.434 45.100 0.034 0.000 0.698 211 G HN 0.381 nan 8.290 nan 0.000 0.521 212 I N 1.040 121.627 120.570 0.029 0.000 2.385 212 I HA 0.587 4.757 4.170 -0.000 0.000 0.294 212 I C 0.949 177.061 176.117 -0.009 0.000 0.988 212 I CA -0.485 60.820 61.300 0.009 0.000 1.265 212 I CB 1.678 39.675 38.000 -0.005 0.000 1.388 212 I HN 0.244 nan 8.210 nan 0.000 0.480 213 A N 6.899 129.719 122.820 -0.001 0.000 2.401 213 A HA 0.344 4.664 4.320 -0.000 0.000 0.259 213 A C -0.161 177.416 177.584 -0.011 0.000 1.103 213 A CA -0.408 51.627 52.037 -0.002 0.000 0.789 213 A CB 0.319 19.325 19.000 0.009 0.000 1.035 213 A HN 0.788 nan 8.150 nan 0.000 0.491 214 L N 2.947 124.159 121.223 -0.018 0.000 2.565 214 L HA 0.040 4.380 4.340 -0.000 0.000 0.275 214 L C 0.090 176.970 176.870 0.018 0.000 1.137 214 L CA -0.222 54.606 54.840 -0.019 0.000 0.915 214 L CB -0.031 42.015 42.059 -0.022 0.000 1.232 214 L HN 0.768 nan 8.230 nan 0.000 0.473 215 N N 4.143 122.868 118.700 0.042 0.000 2.462 215 N HA 0.079 4.819 4.740 -0.000 0.000 0.242 215 N C 0.641 176.198 175.510 0.077 0.000 1.010 215 N CA -0.218 52.868 53.050 0.060 0.000 0.939 215 N CB 0.940 39.471 38.487 0.075 0.000 1.127 215 N HN 0.548 nan 8.380 nan 0.000 0.509 216 E N 2.151 122.386 120.200 0.058 0.000 2.418 216 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 216 E C 0.807 177.437 176.600 0.049 0.000 1.026 216 E CA 0.522 56.954 56.400 0.054 0.000 0.862 216 E CB 0.384 30.105 29.700 0.036 0.000 0.799 216 E HN 0.546 nan 8.360 nan 0.000 0.518 217 K N 0.874 121.305 120.400 0.052 0.000 2.283 217 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 217 K C 1.730 178.356 176.600 0.044 0.000 1.048 217 K CA 0.439 56.754 56.287 0.048 0.000 0.948 217 K CB 0.147 32.681 32.500 0.057 0.000 0.742 217 K HN 0.080 nan 8.250 nan 0.000 0.458 218 L N 0.814 122.072 121.223 0.059 0.000 2.599 218 L HA 0.143 4.483 4.340 -0.000 0.000 0.230 218 L C 0.191 177.049 176.870 -0.020 0.000 1.141 218 L CA 0.046 54.902 54.840 0.026 0.000 0.877 218 L CB 0.101 42.222 42.059 0.102 0.000 1.009 218 L HN 0.074 nan 8.230 nan 0.000 0.447 219 I N 0.515 121.092 120.570 0.011 0.000 2.339 219 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 219 I C 0.097 176.201 176.117 -0.022 0.000 0.994 219 I CA -0.235 61.065 61.300 0.000 0.000 1.191 219 I CB 1.487 39.504 38.000 0.029 0.000 1.343 219 I HN -0.092 nan 8.210 nan 0.000 0.458 220 A N 5.006 127.796 122.820 -0.051 0.000 2.374 220 A HA 0.556 4.876 4.320 -0.000 0.000 0.317 220 A C -0.590 176.948 177.584 -0.077 0.000 1.094 220 A CA -0.713 51.285 52.037 -0.064 0.000 0.765 220 A CB 1.254 20.202 19.000 -0.087 0.000 1.268 220 A HN 0.701 nan 8.150 nan 0.000 0.438 221 N N 0.415 119.071 118.700 -0.073 0.000 2.518 221 N HA 0.516 5.256 4.740 -0.000 0.000 0.266 221 N C 0.223 175.654 175.510 -0.131 0.000 1.196 221 N CA 1.209 54.201 53.050 -0.096 0.000 0.947 221 N CB 0.886 39.330 38.487 -0.073 0.000 1.098 221 N HN 0.887 nan 8.380 nan 0.000 0.450 222 G N 1.119 109.802 108.800 -0.194 0.000 2.949 222 G HA2 0.450 4.410 3.960 -0.000 0.000 0.285 222 G HA3 0.450 4.410 3.960 -0.000 0.000 0.285 222 G C -0.760 173.980 174.900 -0.267 0.000 1.395 222 G CA -0.595 44.376 45.100 -0.215 0.000 0.901 222 G HN 0.553 nan 8.290 nan 0.000 0.519 223 K N -1.006 119.266 120.400 -0.213 0.000 2.619 223 K HA 0.205 4.525 4.320 -0.000 0.000 0.201 223 K C -0.254 176.362 176.600 0.027 0.000 1.090 223 K CA -0.556 55.648 56.287 -0.137 0.000 1.063 223 K CB 0.467 32.952 32.500 -0.025 0.000 0.810 223 K HN 0.636 nan 8.250 nan 0.000 0.506 224 W N 0.348 121.658 121.300 0.017 0.000 2.076 224 W HA -0.323 4.337 4.660 -0.000 0.000 0.252 224 W C 0.675 177.214 176.519 0.033 0.000 1.003 224 W CA 0.958 58.328 57.345 0.041 0.000 0.468 224 W CB -2.129 27.404 29.460 0.122 0.000 2.014 224 W HN 0.202 nan 8.180 nan 0.000 1.377 225 T N -3.166 111.505 114.554 0.196 0.000 2.918 225 T HA 0.463 4.813 4.350 -0.000 0.000 0.283 225 T C -1.138 173.607 174.700 0.074 0.000 1.001 225 T CA -1.257 60.918 62.100 0.126 0.000 1.041 225 T CB 2.174 71.094 68.868 0.088 0.000 1.028 225 T HN -0.324 nan 8.240 nan 0.000 0.511 226 P HA -0.049 nan 4.420 nan 0.000 0.216 226 P C 1.661 178.974 177.300 0.020 0.000 1.150 226 P CA 1.440 64.561 63.100 0.035 0.000 0.837 226 P CB -0.299 31.419 31.700 0.029 0.000 0.786 227 A N 0.383 123.215 122.820 0.020 0.000 1.883 227 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 227 A C 2.404 179.988 177.584 0.001 0.000 1.186 227 A CA 2.579 54.623 52.037 0.011 0.000 0.624 227 A CB -1.678 17.328 19.000 0.011 0.000 0.822 227 A HN 0.362 nan 8.150 nan 0.000 0.444 228 S N -0.641 115.057 115.700 -0.003 0.000 2.447 228 S HA 0.071 4.541 4.470 -0.000 0.000 0.233 228 S C 1.895 176.468 174.600 -0.045 0.000 1.006 228 S CA 1.209 59.393 58.200 -0.027 0.000 0.957 228 S CB -0.793 62.383 63.200 -0.039 0.000 0.773 228 S HN 0.659 nan 8.310 nan 0.000 0.507 229 G N 1.322 110.102 108.800 -0.033 0.000 2.394 229 G HA2 0.194 4.154 3.960 -0.000 0.000 0.215 229 G HA3 0.194 4.154 3.960 -0.000 0.000 0.215 229 G C 1.654 176.536 174.900 -0.030 0.000 1.165 229 G CA 0.538 45.611 45.100 -0.045 0.000 0.784 229 G HN 0.725 nan 8.290 nan 0.000 0.535 230 A N 1.164 123.978 122.820 -0.009 0.000 1.902 230 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 230 A C 2.134 179.718 177.584 -0.001 0.000 1.181 230 A CA 1.956 53.995 52.037 0.004 0.000 0.623 230 A CB -0.415 18.593 19.000 0.012 0.000 0.818 230 A HN 0.426 nan 8.150 nan 0.000 0.443 231 E N -0.510 119.684 120.200 -0.010 0.000 2.110 231 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 231 E C 2.090 178.676 176.600 -0.022 0.000 0.988 231 E CA 0.825 57.218 56.400 -0.013 0.000 0.804 231 E CB -0.392 29.297 29.700 -0.018 0.000 0.745 231 E HN 0.611 nan 8.360 nan 0.000 0.458 232 G N 0.771 109.546 108.800 -0.042 0.000 2.446 232 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 232 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 232 G C 1.744 176.613 174.900 -0.052 0.000 1.168 232 G CA 0.763 45.824 45.100 -0.066 0.000 0.771 232 G HN 0.152 nan 8.290 nan 0.000 0.551 233 V N 0.546 120.445 119.914 -0.026 0.000 2.358 233 V HA -0.023 4.097 4.120 -0.000 0.000 0.246 233 V C 1.742 177.869 176.094 0.055 0.000 1.047 233 V CA 1.307 63.623 62.300 0.028 0.000 1.035 233 V CB -0.288 31.570 31.823 0.059 0.000 0.658 233 V HN 0.367 nan 8.190 nan 0.000 0.452 237 L N 0.716 122.028 121.223 0.148 0.000 2.240 237 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 237 L C 2.261 179.175 176.870 0.073 0.000 1.106 237 L CA 1.443 56.357 54.840 0.124 0.000 0.793 237 L CB -0.116 42.001 42.059 0.096 0.000 0.927 237 L HN 0.329 nan 8.230 nan 0.000 0.446 238 E N 1.309 121.543 120.200 0.057 0.000 2.072 238 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 238 E C 2.013 178.636 176.600 0.039 0.000 0.982 238 E CA 0.682 57.105 56.400 0.038 0.000 0.803 238 E CB 0.186 29.902 29.700 0.028 0.000 0.755 238 E HN 0.465 nan 8.360 nan 0.000 0.453 239 R N -0.453 120.074 120.500 0.046 0.000 2.325 239 R HA 0.131 4.471 4.340 -0.000 0.000 0.214 239 R C 1.036 177.370 176.300 0.056 0.000 0.961 239 R CA 0.669 56.795 56.100 0.044 0.000 1.086 239 R CB -0.183 30.141 30.300 0.039 0.000 1.037 239 R HN 0.162 nan 8.270 nan 0.000 0.493 240 G N 0.399 109.238 108.800 0.064 0.000 2.198 240 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 240 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 240 G C 0.289 175.242 174.900 0.088 0.000 1.025 240 G CA 0.136 45.273 45.100 0.062 0.000 0.769 240 G HN 0.729 nan 8.290 nan 0.000 0.507 241 A N -0.273 122.633 122.820 0.143 0.000 2.462 241 A HA 0.584 4.904 4.320 -0.000 0.000 0.243 241 A C 0.594 178.335 177.584 0.261 0.000 1.076 241 A CA 0.307 52.472 52.037 0.212 0.000 0.773 241 A CB 0.479 19.626 19.000 0.246 0.000 1.010 241 A HN 0.250 nan 8.150 nan 0.000 0.493 242 K N 1.700 122.233 120.400 0.220 0.000 2.244 242 K HA 0.638 4.958 4.320 -0.000 0.000 0.260 242 K C -1.237 175.501 176.600 0.230 0.000 0.951 242 K CA -0.102 56.240 56.287 0.092 0.000 0.826 242 K CB 1.429 33.949 32.500 0.033 0.000 1.108 242 K HN 0.658 nan 8.250 nan 0.000 0.433 243 F N -1.934 118.046 119.950 0.050 0.000 2.665 243 F HA 0.301 4.828 4.527 -0.000 0.000 0.308 243 F C 0.535 176.377 175.800 0.070 0.000 1.112 243 F CA -1.038 57.001 58.000 0.064 0.000 0.972 243 F CB 1.021 40.057 39.000 0.059 0.000 1.295 243 F HN 0.343 nan 8.300 nan 0.000 0.440 244 S N 0.292 116.137 115.700 0.241 0.000 2.523 244 S HA 0.775 5.245 4.470 -0.000 0.000 0.217 244 S C 0.206 174.940 174.600 0.223 0.000 0.996 244 S CA 0.310 58.642 58.200 0.219 0.000 0.921 244 S CB 0.212 63.592 63.200 0.299 0.000 0.829 244 S HN 1.305 nan 8.310 nan 0.000 0.495 245 A N 0.791 123.739 122.820 0.215 0.000 2.539 245 A HA 0.816 5.136 4.320 -0.000 0.000 0.296 245 A C -1.540 176.110 177.584 0.110 0.000 1.073 245 A CA -0.760 51.271 52.037 -0.011 0.000 0.700 245 A CB 1.575 20.338 19.000 -0.394 0.000 1.296 245 A HN 0.559 nan 8.150 nan 0.000 0.405 246 L N 1.720 122.948 121.223 0.008 0.000 2.436 246 L HA 0.748 5.088 4.340 -0.000 0.000 0.268 246 L C -1.654 175.154 176.870 -0.103 0.000 0.974 246 L CA -0.653 54.135 54.840 -0.086 0.000 0.826 246 L CB 2.179 44.183 42.059 -0.092 0.000 1.291 246 L HN 0.480 nan 8.230 nan 0.000 0.406 247 V N 4.715 124.538 119.914 -0.151 0.000 2.334 247 V HA 0.693 4.813 4.120 -0.000 0.000 0.281 247 V C 0.427 176.293 176.094 -0.380 0.000 1.016 247 V CA -0.334 61.870 62.300 -0.159 0.000 0.832 247 V CB 1.136 32.956 31.823 -0.006 0.000 0.999 247 V HN 0.852 nan 8.190 nan 0.000 0.439 248 A N 3.573 126.261 122.820 -0.220 0.000 2.310 248 A HA 0.590 4.910 4.320 -0.000 0.000 0.299 248 A C 1.130 178.647 177.584 -0.113 0.000 1.147 248 A CA -0.292 51.595 52.037 -0.249 0.000 0.818 248 A CB 0.959 19.890 19.000 -0.114 0.000 1.096 248 A HN 0.735 nan 8.150 nan 0.000 0.495 249 S N 0.750 116.291 115.700 -0.265 0.000 2.522 249 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 249 S C 0.680 175.403 174.600 0.205 0.000 0.986 249 S CA 0.917 59.007 58.200 -0.184 0.000 0.929 249 S CB -0.462 62.509 63.200 -0.382 0.000 0.769 249 S HN 0.935 nan 8.310 nan 0.000 0.529 250 N N -0.320 118.539 118.700 0.264 0.000 2.774 250 N HA 0.267 5.007 4.740 -0.000 0.000 0.264 250 N C -0.646 174.976 175.510 0.187 0.000 1.415 250 N CA -0.652 52.583 53.050 0.309 0.000 0.815 250 N CB 0.255 38.946 38.487 0.339 0.000 1.514 250 N HN -0.353 nan 8.380 nan 0.000 0.523 251 D N -0.141 120.345 120.400 0.143 0.000 2.117 251 D HA -0.050 4.590 4.640 -0.000 0.000 0.197 251 D C -0.293 176.047 176.300 0.067 0.000 0.987 251 D CA 1.307 55.356 54.000 0.081 0.000 0.829 251 D CB -0.356 40.478 40.800 0.057 0.000 0.961 251 D HN 0.584 nan 8.370 nan 0.000 0.460 255 I N 1.161 121.740 120.570 0.015 0.000 2.286 255 I HA -0.065 4.105 4.170 -0.000 0.000 0.245 255 I C 2.632 178.758 176.117 0.015 0.000 1.104 255 I CA 1.512 62.821 61.300 0.014 0.000 1.397 255 I CB -0.225 37.786 38.000 0.018 0.000 1.072 255 I HN 0.428 nan 8.210 nan 0.000 0.417 256 G N 0.813 109.623 108.800 0.016 0.000 2.446 256 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 256 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 256 G C 1.091 176.001 174.900 0.016 0.000 1.168 256 G CA 0.632 45.741 45.100 0.015 0.000 0.771 256 G HN 0.484 nan 8.290 nan 0.000 0.551 260 A N 1.575 124.437 122.820 0.070 0.000 1.929 260 A HA 0.116 4.436 4.320 -0.000 0.000 0.216 260 A C 1.962 179.589 177.584 0.071 0.000 1.176 260 A CA 1.488 53.562 52.037 0.062 0.000 0.628 260 A CB -0.618 18.409 19.000 0.046 0.000 0.816 260 A HN 0.240 nan 8.150 nan 0.000 0.444 261 L N -1.479 119.797 121.223 0.087 0.000 2.046 261 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 261 L C 2.635 179.554 176.870 0.082 0.000 1.077 261 L CA 1.869 56.761 54.840 0.087 0.000 0.747 261 L CB -0.612 41.509 42.059 0.102 0.000 0.896 261 L HN 0.658 nan 8.230 nan 0.000 0.432 262 H N 0.162 119.244 119.070 0.019 0.000 2.389 262 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 262 H C 2.063 177.397 175.328 0.010 0.000 1.081 262 H CA 1.644 57.699 56.048 0.012 0.000 1.345 262 H CB 0.192 29.962 29.762 0.012 0.000 1.393 262 H HN 0.291 nan 8.280 nan 0.000 0.520 263 E N -0.381 119.830 120.200 0.019 0.000 2.347 263 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 263 E C 1.278 177.845 176.600 -0.057 0.000 1.008 263 E CA 0.148 56.529 56.400 -0.032 0.000 0.852 263 E CB 0.325 30.049 29.700 0.039 0.000 0.783 263 E HN 0.314 nan 8.360 nan 0.000 0.505 264 R N -0.494 119.981 120.500 -0.042 0.000 2.393 264 R HA 0.100 4.440 4.340 -0.000 0.000 0.244 264 R C 0.882 177.146 176.300 -0.060 0.000 0.920 264 R CA 0.523 56.602 56.100 -0.036 0.000 1.076 264 R CB 0.845 31.143 30.300 -0.004 0.000 1.119 264 R HN 0.251 nan 8.270 nan 0.000 0.524 265 G N 0.943 109.678 108.800 -0.107 0.000 2.148 265 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 265 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 265 G C 0.108 174.966 174.900 -0.071 0.000 0.981 265 G CA 0.309 45.342 45.100 -0.112 0.000 0.670 265 G HN 0.144 nan 8.290 nan 0.000 0.528 266 V N 1.032 120.918 119.914 -0.047 0.000 2.406 266 V HA 0.684 4.804 4.120 -0.000 0.000 0.272 266 V C 0.923 177.020 176.094 0.004 0.000 1.043 266 V CA -0.263 62.019 62.300 -0.030 0.000 0.915 266 V CB 1.267 33.071 31.823 -0.032 0.000 0.988 266 V HN 1.043 nan 8.190 nan 0.000 0.466 267 A N 5.439 128.261 122.820 0.002 0.000 2.366 267 A HA 0.633 4.953 4.320 -0.000 0.000 0.272 267 A C -0.326 177.281 177.584 0.038 0.000 1.135 267 A CA -0.260 51.795 52.037 0.030 0.000 0.804 267 A CB 0.499 19.510 19.000 0.018 0.000 1.064 267 A HN 0.680 nan 8.150 nan 0.000 0.499 268 V N 5.600 125.548 119.914 0.057 0.000 2.384 268 V HA 0.388 4.508 4.120 -0.000 0.000 0.287 268 V C -1.545 174.571 176.094 0.038 0.000 1.020 268 V CA -0.808 61.521 62.300 0.049 0.000 0.850 268 V CB 1.878 33.733 31.823 0.053 0.000 0.987 268 V HN 0.910 nan 8.190 nan 0.000 0.436 269 P HA 0.169 nan 4.420 nan 0.000 0.261 269 P C 0.708 178.037 177.300 0.049 0.000 1.268 269 P CA 0.073 63.198 63.100 0.041 0.000 0.833 269 P CB 0.813 32.536 31.700 0.038 0.000 1.231 270 E N 0.611 120.832 120.200 0.035 0.000 2.058 270 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 270 E C 2.179 178.794 176.600 0.025 0.000 0.997 270 E CA 1.645 58.062 56.400 0.027 0.000 0.801 270 E CB -0.359 29.351 29.700 0.016 0.000 0.746 270 E HN 0.419 nan 8.360 nan 0.000 0.450 271 Q N -0.563 119.245 119.800 0.013 0.000 2.178 271 Q HA 0.135 4.475 4.340 -0.000 0.000 0.195 271 Q C -0.168 175.835 176.000 0.005 0.000 0.960 271 Q CA 0.557 56.354 55.803 -0.010 0.000 0.843 271 Q CB 0.839 29.549 28.738 -0.047 0.000 0.927 271 Q HN 0.038 nan 8.270 nan 0.000 0.487 272 V N 1.255 121.183 119.914 0.024 0.000 2.407 272 V HA 0.244 4.364 4.120 -0.000 0.000 0.291 272 V C -0.482 175.656 176.094 0.073 0.000 1.018 272 V CA -0.530 61.811 62.300 0.068 0.000 0.842 272 V CB 1.785 33.668 31.823 0.101 0.000 0.996 272 V HN 0.072 nan 8.190 nan 0.000 0.426 273 S N 3.487 119.219 115.700 0.054 0.000 2.565 273 S HA 0.568 5.038 4.470 -0.000 0.000 0.276 273 S C -0.200 174.381 174.600 -0.031 0.000 1.326 273 S CA -0.319 57.875 58.200 -0.011 0.000 1.045 273 S CB 1.249 64.385 63.200 -0.108 0.000 0.918 273 S HN 0.502 nan 8.310 nan 0.000 0.505 274 V N 5.095 124.993 119.914 -0.026 0.000 2.588 274 V HA 0.574 4.694 4.120 -0.000 0.000 0.304 274 V C -0.152 175.910 176.094 -0.054 0.000 1.042 274 V CA -0.738 61.544 62.300 -0.031 0.000 0.877 274 V CB 1.303 33.122 31.823 -0.005 0.000 0.996 274 V HN 0.825 nan 8.190 nan 0.000 0.425 275 I N 1.579 122.106 120.570 -0.072 0.000 2.846 275 I HA 1.083 5.253 4.170 -0.000 0.000 0.307 275 I C 0.226 176.295 176.117 -0.080 0.000 1.053 275 I CA -0.419 60.825 61.300 -0.094 0.000 1.050 275 I CB 2.403 40.323 38.000 -0.134 0.000 1.239 275 I HN 0.647 nan 8.210 nan 0.000 0.439 276 G N 2.378 111.120 108.800 -0.097 0.000 3.176 276 G HA2 0.759 4.719 3.960 -0.000 0.000 0.272 276 G HA3 0.759 4.719 3.960 -0.000 0.000 0.272 276 G C -1.773 173.065 174.900 -0.103 0.000 1.349 276 G CA -0.813 44.290 45.100 0.005 0.000 0.953 276 G HN 0.544 nan 8.290 nan 0.000 0.559 277 F N -1.096 118.872 119.950 0.030 0.000 2.576 277 F HA 0.542 5.069 4.527 -0.000 0.000 0.313 277 F C 0.422 176.241 175.800 0.031 0.000 1.078 277 F CA -0.219 57.814 58.000 0.055 0.000 0.921 277 F CB 2.829 41.891 39.000 0.104 0.000 1.232 277 F HN 0.531 nan 8.300 nan 0.000 0.459 278 D N -0.406 120.101 120.400 0.179 0.000 1.611 278 D HA -0.169 4.471 4.640 -0.000 0.000 0.244 278 D C -0.105 176.203 176.300 0.012 0.000 0.894 278 D CA 1.173 55.212 54.000 0.066 0.000 1.202 278 D CB -1.000 39.821 40.800 0.035 0.000 1.451 278 D HN 0.693 nan 8.370 nan 0.000 0.753 279 D N 0.751 121.157 120.400 0.009 0.000 2.737 279 D HA -0.183 4.457 4.640 -0.000 0.000 0.238 279 D C 0.213 176.510 176.300 -0.005 0.000 1.157 279 D CA 1.030 55.025 54.000 -0.009 0.000 0.694 279 D CB -1.339 39.448 40.800 -0.021 0.000 1.021 279 D HN 0.696 nan 8.370 nan 0.000 0.420 280 I N -3.396 117.178 120.570 0.006 0.000 2.938 280 I HA 0.398 4.568 4.170 -0.000 0.000 0.285 280 I C 1.837 177.972 176.117 0.030 0.000 1.182 280 I CA -0.245 61.062 61.300 0.010 0.000 1.388 280 I CB 0.734 38.744 38.000 0.017 0.000 1.390 280 I HN 0.026 nan 8.210 nan 0.000 0.600 281 A N 4.197 127.036 122.820 0.032 0.000 2.070 281 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 281 A C 1.986 179.650 177.584 0.133 0.000 1.159 281 A CA 1.161 53.236 52.037 0.063 0.000 0.656 281 A CB -0.634 18.382 19.000 0.026 0.000 0.800 281 A HN 0.791 nan 8.150 nan 0.000 0.453 282 I N -0.306 120.325 120.570 0.102 0.000 2.676 282 I HA -0.130 4.040 4.170 -0.000 0.000 0.259 282 I C 2.783 179.009 176.117 0.182 0.000 1.194 282 I CA 0.891 62.276 61.300 0.141 0.000 1.473 282 I CB -1.356 36.683 38.000 0.064 0.000 1.096 282 I HN 0.365 nan 8.210 nan 0.000 0.443 283 A N 1.973 124.853 122.820 0.100 0.000 1.892 283 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 283 A C -0.229 177.340 177.584 -0.025 0.000 1.188 283 A CA 1.842 53.900 52.037 0.034 0.000 0.631 283 A CB -2.052 16.950 19.000 0.005 0.000 0.822 283 A HN 0.304 nan 8.150 nan 0.000 0.447 284 P HA -0.024 nan 4.420 nan 0.000 0.237 284 P C 0.007 176.989 177.300 -0.531 0.000 1.178 284 P CA 0.792 63.679 63.100 -0.354 0.000 0.766 284 P CB -0.140 31.243 31.700 -0.529 0.000 0.876 285 Y N -1.181 119.108 120.300 -0.018 0.000 2.507 285 Y HA 0.141 4.691 4.550 -0.000 0.000 0.254 285 Y C 1.422 177.309 175.900 -0.022 0.000 1.171 285 Y CA -0.272 57.816 58.100 -0.018 0.000 1.238 285 Y CB -0.750 37.699 38.460 -0.017 0.000 1.148 285 Y HN -0.114 nan 8.280 nan 0.000 0.525 286 T N -1.651 112.937 114.554 0.056 0.000 2.816 286 T HA 0.504 4.854 4.350 -0.000 0.000 0.282 286 T C -0.140 174.554 174.700 -0.009 0.000 0.993 286 T CA -0.636 61.478 62.100 0.023 0.000 0.994 286 T CB 1.794 70.667 68.868 0.009 0.000 1.025 286 T HN -0.153 nan 8.240 nan 0.000 0.529 287 V N 3.178 123.078 119.914 -0.023 0.000 2.304 287 V HA 0.416 4.536 4.120 -0.000 0.000 0.278 287 V C -1.690 174.381 176.094 -0.039 0.000 1.018 287 V CA -1.418 60.860 62.300 -0.036 0.000 0.814 287 V CB 0.288 32.080 31.823 -0.052 0.000 1.021 287 V HN 0.926 nan 8.190 nan 0.000 0.440 288 P HA 0.494 nan 4.420 nan 0.000 0.278 288 P C -0.230 177.050 177.300 -0.033 0.000 1.266 288 P CA -0.448 62.637 63.100 -0.025 0.000 0.807 288 P CB 1.080 32.771 31.700 -0.015 0.000 1.094 289 A N 1.221 124.010 122.820 -0.051 0.000 2.524 289 A HA 0.149 4.469 4.320 -0.000 0.000 0.250 289 A C 0.160 177.711 177.584 -0.056 0.000 1.078 289 A CA -0.244 51.749 52.037 -0.073 0.000 0.761 289 A CB -0.822 18.112 19.000 -0.111 0.000 1.012 289 A HN 0.569 nan 8.150 nan 0.000 0.500 290 L N 3.729 124.923 121.223 -0.047 0.000 2.369 290 L HA 0.265 4.605 4.340 -0.000 0.000 0.279 290 L C 0.440 177.281 176.870 -0.049 0.000 1.108 290 L CA 0.597 55.415 54.840 -0.037 0.000 0.852 290 L CB 0.419 42.465 42.059 -0.021 0.000 1.169 290 L HN 0.593 nan 8.230 nan 0.000 0.452 291 S N 3.480 119.148 115.700 -0.054 0.000 2.533 291 S HA 0.450 4.920 4.470 -0.000 0.000 0.282 291 S C 0.045 174.593 174.600 -0.087 0.000 1.304 291 S CA -0.345 57.815 58.200 -0.068 0.000 1.063 291 S CB 0.718 63.877 63.200 -0.067 0.000 0.881 291 S HN 0.784 nan 8.310 nan 0.000 0.493 292 S N 1.798 117.437 115.700 -0.102 0.000 2.550 292 S HA 0.495 4.965 4.470 -0.000 0.000 0.270 292 S C -1.050 173.451 174.600 -0.166 0.000 1.145 292 S CA -0.725 57.395 58.200 -0.133 0.000 0.852 292 S CB 1.011 64.171 63.200 -0.067 0.000 1.119 292 S HN 0.402 nan 8.310 nan 0.000 0.465 293 V N 4.010 123.762 119.914 -0.269 0.000 2.432 293 V HA 0.379 4.499 4.120 -0.000 0.000 0.271 293 V C 0.406 176.470 176.094 -0.051 0.000 1.046 293 V CA -0.337 61.830 62.300 -0.222 0.000 0.945 293 V CB 0.931 32.471 31.823 -0.471 0.000 0.992 293 V HN 0.770 nan 8.190 nan 0.000 0.471 294 K N 5.828 126.213 120.400 -0.024 0.000 2.276 294 K HA 0.396 4.716 4.320 -0.000 0.000 0.285 294 K C -0.676 175.942 176.600 0.029 0.000 1.062 294 K CA -0.613 55.673 56.287 -0.001 0.000 0.918 294 K CB 0.560 33.050 32.500 -0.017 0.000 1.055 294 K HN 0.478 nan 8.250 nan 0.000 0.477 295 I N 6.886 127.477 120.570 0.034 0.000 2.365 295 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 295 I C -1.872 174.215 176.117 -0.051 0.000 1.004 295 I CA -2.856 58.465 61.300 0.035 0.000 1.311 295 I CB 1.004 39.059 38.000 0.092 0.000 1.401 295 I HN 0.559 nan 8.210 nan 0.000 0.491 296 P HA 0.139 nan 4.420 nan 0.000 0.237 296 P C 0.941 178.103 177.300 -0.230 0.000 1.788 296 P CA -0.074 62.961 63.100 -0.108 0.000 1.061 296 P CB 0.399 32.079 31.700 -0.034 0.000 1.967 297 V N 1.533 121.304 119.914 -0.237 0.000 2.358 297 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 297 V C 2.489 178.418 176.094 -0.276 0.000 1.047 297 V CA 2.275 64.389 62.300 -0.310 0.000 1.035 297 V CB -1.430 30.130 31.823 -0.438 0.000 0.658 297 V HN 0.307 nan 8.190 nan 0.000 0.452 298 T N -0.766 113.659 114.554 -0.216 0.000 2.821 298 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 298 T C 0.884 175.452 174.700 -0.220 0.000 1.046 298 T CA 0.817 62.803 62.100 -0.190 0.000 1.139 298 T CB -0.117 68.695 68.868 -0.094 0.000 0.871 298 T HN 0.547 nan 8.240 nan 0.000 0.454 302 Q N 1.358 121.007 119.800 -0.252 0.000 2.124 302 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 302 Q C 1.820 177.799 176.000 -0.035 0.000 0.977 302 Q CA 2.341 58.066 55.803 -0.130 0.000 0.850 302 Q CB 0.193 28.882 28.738 -0.082 0.000 0.901 302 Q HN 0.400 nan 8.270 nan 0.000 0.429 303 E N 1.178 121.372 120.200 -0.010 0.000 2.058 303 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 303 E C 1.642 178.267 176.600 0.041 0.000 0.997 303 E CA 1.079 57.522 56.400 0.070 0.000 0.801 303 E CB -0.261 29.566 29.700 0.212 0.000 0.746 303 E HN 0.370 nan 8.360 nan 0.000 0.450 304 I N -0.091 120.482 120.570 0.005 0.000 2.394 304 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 304 I C 1.587 177.711 176.117 0.011 0.000 1.136 304 I CA 0.616 61.924 61.300 0.013 0.000 1.425 304 I CB 0.049 38.054 38.000 0.009 0.000 1.079 304 I HN 0.217 nan 8.210 nan 0.000 0.425 305 I N 0.522 121.092 120.570 0.000 0.000 2.233 305 I HA -0.144 4.026 4.170 -0.000 0.000 0.243 305 I C 2.655 178.794 176.117 0.036 0.000 1.093 305 I CA 1.550 62.860 61.300 0.016 0.000 1.380 305 I CB -1.991 36.019 38.000 0.017 0.000 1.067 305 I HN 0.265 nan 8.210 nan 0.000 0.413 306 G N 0.973 109.798 108.800 0.043 0.000 2.446 306 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 306 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 306 G C 1.889 176.844 174.900 0.093 0.000 1.168 306 G CA 0.406 45.548 45.100 0.071 0.000 0.771 306 G HN 0.306 nan 8.290 nan 0.000 0.551 307 R N -0.749 119.786 120.500 0.059 0.000 2.081 307 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 307 R C 2.465 178.803 176.300 0.064 0.000 1.131 307 R CA 1.097 57.226 56.100 0.047 0.000 0.960 307 R CB -0.491 29.802 30.300 -0.010 0.000 0.856 307 R HN 0.370 nan 8.270 nan 0.000 0.436 308 L N 1.070 122.312 121.223 0.032 0.000 2.093 308 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 308 L C 1.944 178.830 176.870 0.027 0.000 1.085 308 L CA 1.435 56.282 54.840 0.011 0.000 0.755 308 L CB -0.243 41.820 42.059 0.007 0.000 0.904 308 L HN 0.103 nan 8.230 nan 0.000 0.435 309 I N -1.499 119.107 120.570 0.060 0.000 2.179 309 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 309 I C 1.430 177.605 176.117 0.096 0.000 1.088 309 I CA 0.592 61.933 61.300 0.069 0.000 1.357 309 I CB -0.330 37.720 38.000 0.083 0.000 1.051 309 I HN 0.175 nan 8.210 nan 0.000 0.409 313 D N 0.392 120.742 120.400 -0.084 0.000 2.423 313 D HA 0.395 5.035 4.640 -0.000 0.000 0.208 313 D C 1.058 177.318 176.300 -0.067 0.000 1.068 313 D CA 1.299 55.267 54.000 -0.054 0.000 0.860 313 D CB 1.181 41.974 40.800 -0.012 0.000 0.992 313 D HN 0.397 nan 8.370 nan 0.000 0.504 314 G N 0.014 108.730 108.800 -0.138 0.000 2.615 314 G HA2 0.322 4.282 3.960 -0.000 0.000 0.218 314 G HA3 0.322 4.282 3.960 -0.000 0.000 0.218 314 G C 0.458 175.454 174.900 0.159 0.000 1.339 314 G CA -0.379 44.636 45.100 -0.143 0.000 0.884 314 G HN 1.009 nan 8.290 nan 0.000 0.559 315 G N -1.025 107.926 108.800 0.253 0.000 2.500 315 G HA2 0.402 4.362 3.960 -0.000 0.000 0.209 315 G HA3 0.402 4.362 3.960 -0.000 0.000 0.209 315 G C -0.559 174.523 174.900 0.302 0.000 1.283 315 G CA 0.929 46.177 45.100 0.247 0.000 0.960 315 G HN 1.918 nan 8.290 nan 0.000 0.528 316 D N 0.035 120.510 120.400 0.124 0.000 2.255 316 D HA 0.638 5.278 4.640 -0.000 0.000 0.249 316 D C 0.260 176.546 176.300 -0.023 0.000 1.078 316 D CA -0.097 53.874 54.000 -0.049 0.000 0.896 316 D CB 0.459 41.209 40.800 -0.084 0.000 1.194 316 D HN 0.657 nan 8.370 nan 0.000 0.429 317 F N 0.307 120.130 119.950 -0.212 0.000 2.538 317 F HA 0.659 5.186 4.527 -0.000 0.000 0.325 317 F C -0.285 175.410 175.800 -0.176 0.000 1.066 317 F CA -1.259 56.585 58.000 -0.260 0.000 0.946 317 F CB 0.728 39.371 39.000 -0.596 0.000 1.199 317 F HN 0.060 nan 8.300 nan 0.000 0.473 318 S N 3.028 118.837 115.700 0.182 0.000 2.565 318 S HA 0.331 4.801 4.470 -0.000 0.000 0.276 318 S C -2.449 172.312 174.600 0.269 0.000 1.326 318 S CA -0.889 57.390 58.200 0.132 0.000 1.045 318 S CB 0.160 63.402 63.200 0.071 0.000 0.918 318 S HN 0.484 nan 8.310 nan 0.000 0.505 319 P HA 0.149 nan 4.420 nan 0.000 0.264 319 P C -2.620 174.698 177.300 0.030 0.000 1.193 319 P CA -1.104 62.085 63.100 0.149 0.000 0.763 319 P CB -0.846 30.898 31.700 0.073 0.000 0.810 320 P HA -0.004 nan 4.420 nan 0.000 0.258 320 P C 0.102 177.353 177.300 -0.083 0.000 1.172 320 P CA 0.771 63.842 63.100 -0.048 0.000 0.762 320 P CB 0.263 31.933 31.700 -0.049 0.000 0.764 321 K N 1.537 121.849 120.400 -0.147 0.000 2.090 321 K HA 0.562 4.882 4.320 -0.000 0.000 0.249 321 K C 0.371 176.662 176.600 -0.516 0.000 0.995 321 K CA -0.544 55.512 56.287 -0.384 0.000 0.914 321 K CB 1.021 33.148 32.500 -0.621 0.000 1.057 321 K HN 0.280 nan 8.250 nan 0.000 0.462 322 T N 0.614 114.763 114.554 -0.676 0.000 2.930 322 T HA 0.665 5.014 4.350 -0.000 0.000 0.290 322 T C -1.463 172.677 174.700 -0.934 0.000 1.052 322 T CA -0.605 61.059 62.100 -0.727 0.000 1.017 322 T CB 0.459 69.015 68.868 -0.520 0.000 1.137 322 T HN 0.299 nan 8.240 nan 0.000 0.511 323 F N 1.086 120.745 119.950 -0.485 0.000 2.588 323 F HA 0.709 5.236 4.527 0.000 0.000 0.314 323 F C 0.334 175.945 175.800 -0.315 0.000 1.069 323 F CA -0.639 57.169 58.000 -0.320 0.000 0.931 323 F CB 2.399 41.245 39.000 -0.256 0.000 1.260 323 F HN 0.600 nan 8.300 nan 0.000 0.465 324 S N 0.006 115.710 115.700 0.007 0.000 2.596 324 S HA 0.876 5.346 4.470 -0.000 0.000 0.270 324 S C -0.852 173.773 174.600 0.041 0.000 1.155 324 S CA -0.714 57.477 58.200 -0.015 0.000 0.827 324 S CB 1.498 64.683 63.200 -0.025 0.000 1.130 324 S HN 1.015 nan 8.310 nan 0.000 0.467 325 G N 0.054 108.896 108.800 0.069 0.000 2.521 325 G HA2 0.729 4.689 3.960 -0.000 0.000 0.323 325 G HA3 0.729 4.689 3.960 -0.000 0.000 0.323 325 G C -1.064 173.875 174.900 0.064 0.000 1.211 325 G CA -1.022 44.126 45.100 0.080 0.000 0.979 325 G HN 1.030 nan 8.290 nan 0.000 0.490 326 K N -0.791 119.630 120.400 0.034 0.000 2.469 326 K HA 0.598 4.918 4.320 -0.000 0.000 0.254 326 K C -1.302 175.282 176.600 -0.027 0.000 0.939 326 K CA -0.977 55.318 56.287 0.013 0.000 0.812 326 K CB 2.128 34.637 32.500 0.014 0.000 1.301 326 K HN 0.390 nan 8.250 nan 0.000 0.433 327 L N 3.931 125.126 121.223 -0.046 0.000 2.410 327 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 327 L C -0.919 175.915 176.870 -0.059 0.000 1.144 327 L CA 0.157 54.946 54.840 -0.086 0.000 0.863 327 L CB 0.155 42.159 42.059 -0.093 0.000 1.140 327 L HN 0.650 nan 8.230 nan 0.000 0.463 328 I N 5.790 126.319 120.570 -0.068 0.000 2.297 328 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 328 I C 0.259 176.342 176.117 -0.056 0.000 1.033 328 I CA -0.571 60.698 61.300 -0.052 0.000 1.253 328 I CB 0.632 38.603 38.000 -0.048 0.000 1.396 328 I HN 0.564 nan 8.210 nan 0.000 0.476 329 R N 6.442 126.916 120.500 -0.043 0.000 2.267 329 R HA 0.396 4.736 4.340 -0.000 0.000 0.319 329 R C -0.248 176.029 176.300 -0.038 0.000 1.067 329 R CA 0.089 56.166 56.100 -0.038 0.000 0.936 329 R CB 0.589 30.875 30.300 -0.024 0.000 1.006 329 R HN 0.573 nan 8.270 nan 0.000 0.452 330 R N 1.183 121.658 120.500 -0.042 0.000 3.076 330 R HA 0.232 4.572 4.340 -0.000 0.000 0.239 330 R C 0.138 176.417 176.300 -0.035 0.000 1.392 330 R CA -1.020 55.052 56.100 -0.046 0.000 1.044 330 R CB 0.582 30.845 30.300 -0.062 0.000 1.389 330 R HN 0.490 nan 8.270 nan 0.000 0.498 331 D N 0.667 121.044 120.400 -0.039 0.000 2.218 331 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 331 D C 1.596 177.888 176.300 -0.014 0.000 0.976 331 D CA 1.656 55.641 54.000 -0.025 0.000 0.853 331 D CB -0.115 40.666 40.800 -0.031 0.000 0.939 331 D HN 0.454 nan 8.370 nan 0.000 0.481 332 S N -0.311 115.377 115.700 -0.020 0.000 2.507 332 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 332 S C 0.711 175.308 174.600 -0.004 0.000 0.988 332 S CA -0.093 58.100 58.200 -0.011 0.000 0.944 332 S CB -0.071 63.117 63.200 -0.020 0.000 0.762 332 S HN 0.152 nan 8.310 nan 0.000 0.526 333 L N 1.620 122.841 121.223 -0.002 0.000 2.325 333 L HA 0.780 5.120 4.340 -0.000 0.000 0.281 333 L C -0.771 176.130 176.870 0.051 0.000 1.004 333 L CA -1.129 53.720 54.840 0.016 0.000 0.823 333 L CB 1.482 43.536 42.059 -0.008 0.000 1.236 333 L HN 0.356 nan 8.230 nan 0.000 0.415 334 I N 2.291 122.927 120.570 0.109 0.000 3.516 334 I HA 0.992 5.162 4.170 -0.000 0.000 0.302 334 I C -0.371 175.840 176.117 0.158 0.000 1.143 334 I CA -0.885 60.476 61.300 0.101 0.000 1.003 334 I CB 1.402 39.438 38.000 0.059 0.000 1.347 334 I HN 0.609 nan 8.210 nan 0.000 0.486 335 A N 1.649 124.491 122.820 0.038 0.000 2.290 335 A HA 0.841 5.161 4.320 -0.000 0.000 0.310 335 A C -2.407 175.102 177.584 -0.124 0.000 1.202 335 A CA -1.436 50.551 52.037 -0.082 0.000 0.837 335 A CB -0.447 18.515 19.000 -0.064 0.000 1.139 335 A HN 0.652 nan 8.150 nan 0.000 0.509 336 P HA 0.208 nan 4.420 nan 0.000 0.274 336 P C 0.248 177.489 177.300 -0.099 0.000 1.256 336 P CA -0.154 62.849 63.100 -0.162 0.000 0.795 336 P CB 1.011 32.566 31.700 -0.241 0.000 1.038 337 S N 0.000 115.667 115.700 -0.056 0.000 2.498 337 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 337 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 337 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 337 S HN 0.000 nan 8.310 nan 0.000 0.517