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 1xvl_1_A DATA FIRST_RESID 49 DATA SEQUENCE GETEEKKKVL TTFTVLADMV QNVAGDKLVV ESITRIGAEI HGYEPTPSDI DATA SEQUENCE VKAQDADLIL YNGMNLERWF EQFLGNVKDV PSVVLTEGIE PIPIADGPYT DATA SEQUENCE DKPNPHAWMS PRNALVYVEN IRQAFVELDP DNAKYYNANA AVYSEQLKAI DATA SEQUENCE DRQLGADLEQ VPANQRFLVS cEGAFSYLAR DYGMEEIYMW PINAEQQFTP DATA SEQUENCE KQVQTVIEEV KTNNVPTIFc ESTVSDKGQK QVAQATGARF GGNLYVDSLS DATA SEQUENCE TEEGPVPTFL DLLEYDARVI TNGLLAGTN 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 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 49 G C 0.000 174.897 174.900 -0.005 0.000 0.946 49 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 50 E N 0.608 120.805 120.200 -0.006 0.000 2.392 50 E HA 0.466 4.815 4.350 -0.001 0.000 0.264 50 E C 1.298 177.893 176.600 -0.009 0.000 1.024 50 E CA 0.313 56.708 56.400 -0.008 0.000 0.903 50 E CB 1.121 30.815 29.700 -0.009 0.000 0.963 50 E HN 0.977 nan 8.360 nan 0.000 0.432 51 T N 0.997 115.544 114.554 -0.011 0.000 3.007 51 T HA -0.040 4.309 4.350 -0.001 0.000 0.270 51 T C 0.768 175.460 174.700 -0.014 0.000 1.107 51 T CA 1.665 63.757 62.100 -0.012 0.000 1.118 51 T CB -0.829 68.029 68.868 -0.017 0.000 0.889 51 T HN 1.108 nan 8.240 nan 0.000 0.506 52 E N -0.513 119.678 120.200 -0.015 0.000 8.959 52 E HA -0.165 4.184 4.350 -0.001 0.000 0.409 52 E C -1.223 175.365 176.600 -0.021 0.000 1.446 52 E CA 0.194 56.585 56.400 -0.015 0.000 2.542 52 E CB -1.210 28.483 29.700 -0.012 0.000 1.118 52 E HN 0.294 nan 8.360 nan 0.000 0.379 53 E N 0.715 120.903 120.200 -0.021 0.000 2.322 53 E HA 0.427 4.776 4.350 -0.001 0.000 0.257 53 E C -0.527 176.054 176.600 -0.032 0.000 1.155 53 E CA -0.238 56.146 56.400 -0.026 0.000 0.936 53 E CB 0.602 30.288 29.700 -0.022 0.000 1.130 53 E HN 0.322 nan 8.360 nan 0.000 0.465 54 K N 1.338 121.714 120.400 -0.039 0.000 2.130 54 K HA 0.297 4.616 4.320 -0.001 0.000 0.268 54 K C -0.269 176.301 176.600 -0.050 0.000 0.983 54 K CA -0.957 55.301 56.287 -0.049 0.000 0.893 54 K CB 0.986 33.451 32.500 -0.059 0.000 1.066 54 K HN 0.151 nan 8.250 nan 0.000 0.450 55 K N 2.046 122.409 120.400 -0.062 0.000 2.440 55 K HA 0.048 4.368 4.320 -0.001 0.000 0.270 55 K C -0.024 176.526 176.600 -0.083 0.000 0.980 55 K CA 0.309 56.552 56.287 -0.074 0.000 0.953 55 K CB 0.341 32.776 32.500 -0.107 0.000 0.925 55 K HN 0.390 nan 8.250 nan 0.000 0.497 56 K N 2.054 122.416 120.400 -0.062 0.000 2.389 56 K HA 0.255 4.574 4.320 -0.001 0.000 0.261 56 K C -0.882 175.695 176.600 -0.038 0.000 1.014 56 K CA -0.596 55.664 56.287 -0.044 0.000 0.920 56 K CB 1.310 33.802 32.500 -0.015 0.000 1.149 56 K HN 0.217 nan 8.250 nan 0.000 0.444 57 V N 4.783 124.662 119.914 -0.058 0.000 2.394 57 V HA 0.335 4.455 4.120 -0.001 0.000 0.282 57 V C -0.118 175.996 176.094 0.034 0.000 1.031 57 V CA -0.973 61.317 62.300 -0.017 0.000 0.881 57 V CB 1.275 33.065 31.823 -0.055 0.000 0.982 57 V HN 0.530 nan 8.190 nan 0.000 0.451 58 L N 5.352 126.624 121.223 0.082 0.000 2.325 58 L HA 0.859 5.199 4.340 -0.001 0.000 0.278 58 L C 0.330 177.270 176.870 0.116 0.000 1.023 58 L CA 0.452 55.356 54.840 0.107 0.000 0.811 58 L CB 2.196 44.356 42.059 0.168 0.000 1.249 58 L HN 0.939 nan 8.230 nan 0.000 0.431 59 T N -1.406 113.193 114.554 0.076 0.000 2.906 59 T HA 0.366 4.716 4.350 -0.001 0.000 0.295 59 T C 0.952 175.696 174.700 0.073 0.000 1.061 59 T CA 0.023 62.145 62.100 0.037 0.000 1.000 59 T CB 1.342 70.162 68.868 -0.079 0.000 1.103 59 T HN 0.716 nan 8.240 nan 0.000 0.486 60 T N 0.058 114.680 114.554 0.114 0.000 2.674 60 T HA 0.096 4.446 4.350 -0.001 0.000 0.265 60 T C 0.744 175.636 174.700 0.320 0.000 1.039 60 T CA 0.871 63.148 62.100 0.295 0.000 1.150 60 T CB -0.927 68.097 68.868 0.261 0.000 0.864 60 T HN 0.814 nan 8.240 nan 0.000 0.427 61 F N -0.202 119.699 119.950 -0.081 0.000 2.691 61 F HA 0.687 5.214 4.527 -0.000 0.000 0.334 61 F C 1.755 177.462 175.800 -0.155 0.000 1.107 61 F CA -0.678 57.247 58.000 -0.125 0.000 0.991 61 F CB 0.912 39.833 39.000 -0.132 0.000 1.400 61 F HN -0.055 nan 8.300 nan 0.000 0.503 62 T N -1.998 112.499 114.554 -0.094 0.000 2.915 62 T HA -0.077 4.272 4.350 -0.001 0.000 0.269 62 T C 1.434 175.931 174.700 -0.339 0.000 1.071 62 T CA 1.447 63.441 62.100 -0.176 0.000 1.132 62 T CB -0.703 68.148 68.868 -0.027 0.000 0.878 62 T HN 0.418 nan 8.240 nan 0.000 0.479 63 V N 1.450 121.005 119.914 -0.599 0.000 2.323 63 V HA 0.041 4.161 4.120 -0.001 0.000 0.244 63 V C 2.802 178.359 176.094 -0.896 0.000 1.041 63 V CA 1.168 63.073 62.300 -0.657 0.000 1.025 63 V CB -0.764 30.635 31.823 -0.708 0.000 0.656 63 V HN 0.413 nan 8.190 nan 0.000 0.451 64 L N 0.238 120.644 121.223 -1.361 0.000 2.131 64 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 64 L C 2.766 179.320 176.870 -0.527 0.000 1.092 64 L CA 1.518 55.807 54.840 -0.919 0.000 0.759 64 L CB -0.794 40.732 42.059 -0.888 0.000 0.903 64 L HN 0.407 nan 8.230 nan 0.000 0.435 65 A N 0.064 122.602 122.820 -0.471 0.000 1.883 65 A HA -0.314 4.005 4.320 -0.001 0.000 0.217 65 A C 1.970 179.437 177.584 -0.195 0.000 1.186 65 A CA 2.312 54.196 52.037 -0.256 0.000 0.624 65 A CB -0.657 18.221 19.000 -0.203 0.000 0.822 65 A HN 0.430 nan 8.150 nan 0.000 0.444 66 D N -1.149 119.128 120.400 -0.206 0.000 2.178 66 D HA -0.082 4.558 4.640 -0.001 0.000 0.202 66 D C 2.020 178.242 176.300 -0.130 0.000 0.974 66 D CA 1.276 55.203 54.000 -0.121 0.000 0.841 66 D CB -0.154 40.620 40.800 -0.044 0.000 0.953 66 D HN 0.482 nan 8.370 nan 0.000 0.478 67 M N -0.244 119.240 119.600 -0.193 0.000 2.077 67 M HA -0.115 4.364 4.480 -0.001 0.000 0.261 67 M C 2.426 178.627 176.300 -0.164 0.000 1.070 67 M CA 1.331 56.548 55.300 -0.138 0.000 1.125 67 M CB -0.361 32.074 32.600 -0.275 0.000 1.339 67 M HN 0.089 nan 8.290 nan 0.000 0.409 68 V N -0.990 118.830 119.914 -0.157 0.000 2.343 68 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 68 V C 2.113 178.210 176.094 0.005 0.000 1.051 68 V CA 2.092 64.347 62.300 -0.075 0.000 1.036 68 V CB -1.378 30.457 31.823 0.021 0.000 0.654 68 V HN 0.472 nan 8.190 nan 0.000 0.451 69 Q N 1.313 121.087 119.800 -0.044 0.000 2.368 69 Q HA -0.178 4.161 4.340 -0.001 0.000 0.210 69 Q C 1.888 177.835 176.000 -0.088 0.000 0.982 69 Q CA 2.101 57.883 55.803 -0.036 0.000 0.884 69 Q CB -0.767 27.933 28.738 -0.063 0.000 0.933 69 Q HN 0.771 nan 8.270 nan 0.000 0.460 70 N N -1.220 117.345 118.700 -0.226 0.000 2.353 70 N HA 0.022 4.761 4.740 -0.001 0.000 0.185 70 N C 0.466 175.805 175.510 -0.285 0.000 1.098 70 N CA 0.694 53.496 53.050 -0.414 0.000 0.872 70 N CB 0.709 38.560 38.487 -1.061 0.000 0.970 70 N HN 0.165 nan 8.380 nan 0.000 0.467 71 V N -0.090 119.767 119.914 -0.095 0.000 3.523 71 V HA 0.200 4.319 4.120 -0.001 0.000 0.255 71 V C 1.980 178.288 176.094 0.356 0.000 1.226 71 V CA 0.699 63.039 62.300 0.067 0.000 1.092 71 V CB 0.482 32.260 31.823 -0.075 0.000 0.817 71 V HN 0.118 nan 8.190 nan 0.000 0.458 72 A N -0.063 122.988 122.820 0.385 0.000 2.030 72 A HA 0.471 4.791 4.320 -0.001 0.000 0.215 72 A C 1.836 179.558 177.584 0.230 0.000 1.164 72 A CA 1.306 53.613 52.037 0.450 0.000 0.697 72 A CB -0.548 18.611 19.000 0.266 0.000 0.827 72 A HN 0.880 nan 8.150 nan 0.000 0.457 73 G N 0.744 109.609 108.800 0.109 0.000 2.582 73 G HA2 -0.419 3.541 3.960 -0.001 0.000 0.288 73 G HA3 -0.419 3.541 3.960 -0.001 0.000 0.288 73 G C 0.298 175.194 174.900 -0.008 0.000 1.247 73 G CA 0.984 46.102 45.100 0.031 0.000 0.972 73 G HN 0.888 nan 8.290 nan 0.000 0.557 74 D N 0.049 120.415 120.400 -0.056 0.000 2.340 74 D HA 0.163 4.803 4.640 -0.001 0.000 0.220 74 D C 1.865 178.095 176.300 -0.116 0.000 1.039 74 D CA 0.965 54.916 54.000 -0.082 0.000 0.866 74 D CB 0.175 40.918 40.800 -0.095 0.000 0.913 74 D HN 0.321 nan 8.370 nan 0.000 0.523 75 K N 0.166 120.486 120.400 -0.132 0.000 2.097 75 K HA 0.130 4.450 4.320 -0.001 0.000 0.205 75 K C 0.781 177.339 176.600 -0.071 0.000 1.050 75 K CA 0.587 56.781 56.287 -0.155 0.000 0.938 75 K CB 0.085 32.448 32.500 -0.229 0.000 0.718 75 K HN 0.326 nan 8.250 nan 0.000 0.442 76 L N -0.130 121.065 121.223 -0.045 0.000 2.323 76 L HA 0.392 4.732 4.340 -0.001 0.000 0.265 76 L C -0.480 176.340 176.870 -0.083 0.000 1.012 76 L CA -1.149 53.628 54.840 -0.104 0.000 0.820 76 L CB 2.375 44.280 42.059 -0.258 0.000 1.334 76 L HN -0.313 nan 8.230 nan 0.000 0.427 77 V N 3.061 122.925 119.914 -0.083 0.000 2.318 77 V HA 0.386 4.506 4.120 -0.001 0.000 0.271 77 V C -0.278 175.786 176.094 -0.051 0.000 1.030 77 V CA -0.310 61.957 62.300 -0.056 0.000 0.844 77 V CB 1.459 33.255 31.823 -0.044 0.000 1.015 77 V HN 0.444 nan 8.190 nan 0.000 0.460 78 V N 6.582 126.473 119.914 -0.038 0.000 2.509 78 V HA 0.535 4.655 4.120 -0.001 0.000 0.284 78 V C 0.251 176.332 176.094 -0.022 0.000 1.047 78 V CA -0.300 61.985 62.300 -0.025 0.000 0.952 78 V CB 1.469 33.284 31.823 -0.014 0.000 0.988 78 V HN 0.959 nan 8.190 nan 0.000 0.469 79 E N 1.527 121.720 120.200 -0.011 0.000 2.343 79 E HA 0.570 4.919 4.350 -0.001 0.000 0.270 79 E C -1.274 175.319 176.600 -0.010 0.000 0.895 79 E CA -0.434 55.961 56.400 -0.008 0.000 0.767 79 E CB 2.303 32.008 29.700 0.009 0.000 1.248 79 E HN 0.664 nan 8.360 nan 0.000 0.440 80 S N 3.775 119.460 115.700 -0.025 0.000 2.502 80 S HA 0.262 4.732 4.470 -0.001 0.000 0.304 80 S C 1.270 175.845 174.600 -0.041 0.000 1.097 80 S CA -0.735 57.442 58.200 -0.039 0.000 1.045 80 S CB 0.637 63.792 63.200 -0.075 0.000 1.019 80 S HN 0.547 nan 8.310 nan 0.000 0.481 81 I N 3.378 123.929 120.570 -0.031 0.000 2.151 81 I HA -0.091 4.078 4.170 -0.001 0.000 0.243 81 I C 1.702 177.660 176.117 -0.266 0.000 1.080 81 I CA 1.493 62.725 61.300 -0.114 0.000 1.339 81 I CB -1.805 36.112 38.000 -0.137 0.000 1.039 81 I HN 0.809 nan 8.210 nan 0.000 0.409 82 T N -0.084 114.292 114.554 -0.297 0.000 2.922 82 T HA 0.481 4.831 4.350 -0.001 0.000 0.285 82 T C 0.085 174.677 174.700 -0.180 0.000 1.005 82 T CA -0.744 61.114 62.100 -0.403 0.000 1.061 82 T CB 2.337 70.937 68.868 -0.447 0.000 1.007 82 T HN -0.072 nan 8.240 nan 0.000 0.502 83 R N 1.745 122.155 120.500 -0.150 0.000 2.246 83 R HA 0.612 4.951 4.340 -0.001 0.000 0.332 83 R C 0.075 176.369 176.300 -0.010 0.000 0.974 83 R CA -1.310 54.756 56.100 -0.056 0.000 0.837 83 R CB -1.252 29.027 30.300 -0.035 0.000 1.145 83 R HN 0.789 nan 8.270 nan 0.000 0.467 84 I N 1.090 121.670 120.570 0.016 0.000 5.449 84 I HA -0.344 3.826 4.170 -0.001 0.000 0.129 84 I C 1.147 177.319 176.117 0.092 0.000 1.235 84 I CA 2.068 63.404 61.300 0.060 0.000 2.594 84 I CB -0.427 37.607 38.000 0.056 0.000 2.150 84 I HN 0.898 nan 8.210 nan 0.000 0.317 85 G N 1.833 110.713 108.800 0.132 0.000 2.735 85 G HA2 0.256 4.216 3.960 -0.001 0.000 0.246 85 G HA3 0.256 4.216 3.960 -0.001 0.000 0.246 85 G C 0.164 175.140 174.900 0.127 0.000 0.735 85 G CA 0.656 45.847 45.100 0.153 0.000 1.925 85 G HN 1.056 nan 8.290 nan 0.000 0.566 86 A N 0.343 123.226 122.820 0.105 0.000 2.305 86 A HA 0.632 4.952 4.320 -0.001 0.000 0.322 86 A C 0.317 177.976 177.584 0.125 0.000 1.187 86 A CA -0.734 51.360 52.037 0.094 0.000 0.825 86 A CB 0.884 19.897 19.000 0.021 0.000 1.164 86 A HN 0.426 nan 8.150 nan 0.000 0.498 87 E N 1.747 122.043 120.200 0.160 0.000 2.383 87 E HA 0.103 4.452 4.350 -0.001 0.000 0.257 87 E C 0.349 177.081 176.600 0.220 0.000 1.079 87 E CA 0.216 56.741 56.400 0.207 0.000 0.934 87 E CB -0.187 29.632 29.700 0.198 0.000 0.978 87 E HN 0.549 nan 8.360 nan 0.000 0.462 88 I N 1.699 122.391 120.570 0.204 0.000 3.603 88 I HA 0.069 4.239 4.170 -0.001 0.000 0.297 88 I C 1.335 177.643 176.117 0.318 0.000 1.269 88 I CA 0.489 61.899 61.300 0.184 0.000 1.361 88 I CB -0.339 37.607 38.000 -0.090 0.000 1.063 88 I HN 0.541 nan 8.210 nan 0.000 0.448 89 H N 1.575 120.771 119.070 0.210 0.000 2.457 89 H HA 0.198 4.754 4.556 -0.001 0.000 0.294 89 H C 1.307 176.811 175.328 0.294 0.000 1.064 89 H CA 1.431 57.587 56.048 0.179 0.000 1.330 89 H CB 0.337 30.175 29.762 0.126 0.000 1.395 89 H HN 0.582 nan 8.280 nan 0.000 0.541 90 G N -0.583 108.495 108.800 0.464 0.000 5.021 90 G HA2 0.015 3.974 3.960 -0.001 0.000 0.254 90 G HA3 0.015 3.974 3.960 -0.001 0.000 0.254 90 G C -0.641 174.416 174.900 0.261 0.000 0.932 90 G CA -0.466 44.875 45.100 0.401 0.000 0.743 90 G HN 0.188 nan 8.290 nan 0.000 0.441 91 Y N 1.435 121.754 120.300 0.031 0.000 2.597 91 Y HA 0.384 4.933 4.550 -0.001 0.000 0.336 91 Y C 0.263 175.906 175.900 -0.428 0.000 1.216 91 Y CA -0.241 57.674 58.100 -0.308 0.000 1.463 91 Y CB 0.928 39.056 38.460 -0.555 0.000 1.303 91 Y HN 0.159 nan 8.280 nan 0.000 0.576 92 E N 7.731 127.314 120.200 -1.028 0.000 2.081 92 E HA 0.367 4.716 4.350 -0.001 0.000 0.281 92 E C -2.731 173.223 176.600 -1.076 0.000 0.986 92 E CA -2.680 53.273 56.400 -0.745 0.000 0.796 92 E CB 0.782 30.235 29.700 -0.412 0.000 1.085 92 E HN 0.376 nan 8.360 nan 0.000 0.398 93 P HA 0.021 nan 4.420 nan 0.000 0.264 93 P C -0.714 176.511 177.300 -0.125 0.000 1.229 93 P CA -0.004 62.913 63.100 -0.304 0.000 0.780 93 P CB 0.456 32.149 31.700 -0.011 0.000 0.808 94 T N 2.563 117.063 114.554 -0.089 0.000 2.748 94 T HA 0.117 4.467 4.350 -0.001 0.000 0.304 94 T C -1.637 173.095 174.700 0.053 0.000 1.041 94 T CA -1.427 60.660 62.100 -0.022 0.000 1.033 94 T CB -0.257 68.612 68.868 0.002 0.000 0.995 94 T HN 0.129 nan 8.240 nan 0.000 0.536 95 P HA -0.065 nan 4.420 nan 0.000 0.216 95 P C 1.827 179.173 177.300 0.077 0.000 1.150 95 P CA 0.992 64.123 63.100 0.053 0.000 0.837 95 P CB -0.135 31.581 31.700 0.026 0.000 0.786 96 S N -0.520 115.223 115.700 0.071 0.000 2.383 96 S HA -0.177 4.292 4.470 -0.001 0.000 0.229 96 S C 1.494 176.172 174.600 0.129 0.000 1.030 96 S CA 1.563 59.810 58.200 0.078 0.000 1.002 96 S CB -1.110 62.125 63.200 0.059 0.000 0.829 96 S HN 0.253 nan 8.310 nan 0.000 0.467 97 D N 1.439 121.944 120.400 0.176 0.000 2.117 97 D HA -0.053 4.586 4.640 -0.001 0.000 0.197 97 D C 1.895 178.520 176.300 0.541 0.000 0.987 97 D CA 0.742 54.916 54.000 0.291 0.000 0.829 97 D CB -0.303 40.620 40.800 0.205 0.000 0.961 97 D HN 0.272 nan 8.370 nan 0.000 0.460 98 I N 0.725 121.541 120.570 0.411 0.000 2.179 98 I HA -0.173 3.997 4.170 -0.001 0.000 0.242 98 I C 2.619 178.747 176.117 0.019 0.000 1.088 98 I CA 0.691 62.065 61.300 0.124 0.000 1.357 98 I CB -1.066 36.960 38.000 0.043 0.000 1.051 98 I HN -0.058 nan 8.210 nan 0.000 0.409 99 V N 0.910 120.860 119.914 0.060 0.000 2.343 99 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 99 V C 2.584 178.707 176.094 0.049 0.000 1.051 99 V CA 1.787 64.106 62.300 0.031 0.000 1.036 99 V CB -0.302 31.540 31.823 0.032 0.000 0.654 99 V HN 0.374 nan 8.190 nan 0.000 0.451 100 K N 0.038 120.498 120.400 0.101 0.000 1.977 100 K HA -0.203 4.117 4.320 -0.001 0.000 0.218 100 K C 2.301 178.968 176.600 0.111 0.000 1.051 100 K CA 1.772 58.125 56.287 0.110 0.000 0.953 100 K CB -0.710 31.880 32.500 0.150 0.000 0.727 100 K HN 0.532 nan 8.250 nan 0.000 0.445 101 A N 1.631 124.558 122.820 0.178 0.000 1.971 101 A HA -0.314 4.006 4.320 -0.001 0.000 0.222 101 A C 2.042 179.630 177.584 0.007 0.000 1.182 101 A CA 1.934 54.045 52.037 0.123 0.000 0.649 101 A CB -0.699 18.306 19.000 0.008 0.000 0.818 101 A HN 0.438 nan 8.150 nan 0.000 0.458 102 Q N -1.113 118.666 119.800 -0.035 0.000 2.224 102 Q HA -0.145 4.194 4.340 -0.001 0.000 0.203 102 Q C 0.127 176.119 176.000 -0.013 0.000 0.970 102 Q CA 1.356 57.132 55.803 -0.044 0.000 0.865 102 Q CB -0.115 28.591 28.738 -0.053 0.000 0.922 102 Q HN 0.681 nan 8.270 nan 0.000 0.445 103 D N -0.364 120.041 120.400 0.008 0.000 2.755 103 D HA 0.280 4.919 4.640 -0.001 0.000 0.257 103 D C -1.069 175.243 176.300 0.019 0.000 1.291 103 D CA -0.029 53.977 54.000 0.010 0.000 0.836 103 D CB 0.799 41.605 40.800 0.010 0.000 1.059 103 D HN 0.131 nan 8.370 nan 0.000 0.486 104 A N 0.059 122.896 122.820 0.028 0.000 2.342 104 A HA 0.434 4.754 4.320 -0.001 0.000 0.323 104 A C 0.120 177.720 177.584 0.026 0.000 1.125 104 A CA -0.730 51.328 52.037 0.036 0.000 0.785 104 A CB 1.050 20.093 19.000 0.072 0.000 1.221 104 A HN -0.033 nan 8.150 nan 0.000 0.463 105 D N 0.109 120.516 120.400 0.011 0.000 2.347 105 D HA 0.279 4.919 4.640 -0.001 0.000 0.213 105 D C -0.246 176.064 176.300 0.017 0.000 0.985 105 D CA 0.815 54.817 54.000 0.004 0.000 0.879 105 D CB 0.194 40.983 40.800 -0.019 0.000 0.919 105 D HN 0.256 nan 8.370 nan 0.000 0.526 106 L N 0.084 121.330 121.223 0.037 0.000 2.643 106 L HA 0.393 4.732 4.340 -0.001 0.000 0.257 106 L C -2.161 174.778 176.870 0.115 0.000 0.922 106 L CA -0.568 54.315 54.840 0.071 0.000 0.909 106 L CB 1.798 43.890 42.059 0.055 0.000 1.424 106 L HN -0.172 nan 8.230 nan 0.000 0.422 107 I N 5.242 125.913 120.570 0.168 0.000 2.410 107 I HA 0.435 4.604 4.170 -0.001 0.000 0.286 107 I C -1.262 175.000 176.117 0.242 0.000 1.009 107 I CA -0.715 60.727 61.300 0.236 0.000 1.111 107 I CB 1.651 39.855 38.000 0.340 0.000 1.262 107 I HN 0.336 nan 8.210 nan 0.000 0.443 108 L N 8.534 129.863 121.223 0.177 0.000 2.313 108 L HA 0.487 4.827 4.340 -0.001 0.000 0.283 108 L C -0.601 176.306 176.870 0.062 0.000 1.013 108 L CA -0.642 54.262 54.840 0.106 0.000 0.816 108 L CB 0.885 42.969 42.059 0.042 0.000 1.236 108 L HN 0.402 nan 8.230 nan 0.000 0.419 109 Y N 0.455 120.602 120.300 -0.254 0.000 2.605 109 Y HA 0.475 5.025 4.550 -0.001 0.000 0.343 109 Y C 0.758 176.504 175.900 -0.257 0.000 1.036 109 Y CA -1.364 56.502 58.100 -0.389 0.000 1.065 109 Y CB 0.939 38.816 38.460 -0.970 0.000 1.288 109 Y HN 0.551 nan 8.280 nan 0.000 0.481 110 N N 0.554 119.141 118.700 -0.188 0.000 2.142 110 N HA 0.229 4.969 4.740 -0.001 0.000 0.186 110 N C 0.957 176.273 175.510 -0.322 0.000 1.023 110 N CA 1.888 54.856 53.050 -0.136 0.000 0.852 110 N CB -0.175 38.378 38.487 0.110 0.000 0.998 110 N HN 1.312 nan 8.380 nan 0.000 0.424 111 G N -0.260 108.360 108.800 -0.300 0.000 2.632 111 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.224 111 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.224 111 G C 0.106 174.954 174.900 -0.087 0.000 1.341 111 G CA -0.101 44.881 45.100 -0.197 0.000 0.880 111 G HN 0.407 nan 8.290 nan 0.000 0.566 112 M N -0.974 118.591 119.600 -0.059 0.000 2.682 112 M HA -0.270 4.209 4.480 -0.001 0.000 0.196 112 M C 0.820 177.091 176.300 -0.048 0.000 0.542 112 M CA 1.610 56.886 55.300 -0.041 0.000 0.593 112 M CB -1.819 30.754 32.600 -0.046 0.000 2.183 112 M HN 1.979 nan 8.290 nan 0.000 0.663 113 N N -0.127 118.552 118.700 -0.035 0.000 2.714 113 N HA -0.210 4.529 4.740 -0.001 0.000 0.250 113 N C 0.255 175.675 175.510 -0.150 0.000 1.117 113 N CA 1.163 54.173 53.050 -0.067 0.000 0.719 113 N CB -0.604 37.850 38.487 -0.056 0.000 1.081 113 N HN 0.630 nan 8.380 nan 0.000 0.557 114 L N 1.203 122.308 121.223 -0.196 0.000 1.961 114 L HA -0.072 4.267 4.340 -0.001 0.000 0.210 114 L C 0.814 177.427 176.870 -0.427 0.000 1.072 114 L CA 1.937 56.560 54.840 -0.361 0.000 0.749 114 L CB -0.419 41.434 42.059 -0.343 0.000 0.889 114 L HN 0.327 nan 8.230 nan 0.000 0.432 115 E N 0.553 120.485 120.200 -0.447 0.000 1.893 115 E HA 0.020 4.369 4.350 -0.001 0.000 0.269 115 E C 0.811 177.031 176.600 -0.632 0.000 1.129 115 E CA -0.184 55.785 56.400 -0.719 0.000 0.904 115 E CB 0.238 29.163 29.700 -1.291 0.000 1.077 115 E HN 0.410 nan 8.360 nan 0.000 0.407 116 R N 1.733 122.082 120.500 -0.252 0.000 2.170 116 R HA -0.109 4.230 4.340 -0.001 0.000 0.242 116 R C 1.394 177.688 176.300 -0.010 0.000 1.145 116 R CA 1.913 57.978 56.100 -0.058 0.000 0.984 116 R CB -0.078 30.278 30.300 0.094 0.000 0.869 116 R HN 0.695 nan 8.270 nan 0.000 0.455 117 W N -1.076 120.294 121.300 0.116 0.000 3.256 117 W HA 0.024 4.684 4.660 -0.001 0.000 0.269 117 W C 0.900 177.517 176.519 0.163 0.000 1.310 117 W CA -0.520 56.896 57.345 0.119 0.000 1.673 117 W CB -0.724 28.798 29.460 0.105 0.000 1.115 117 W HN -0.073 nan 8.180 nan 0.000 0.686 118 F N 2.742 122.348 119.950 -0.573 0.000 2.039 118 F HA -0.138 4.389 4.527 -0.001 0.000 0.294 118 F C 2.719 178.458 175.800 -0.101 0.000 1.130 118 F CA 2.583 60.312 58.000 -0.451 0.000 1.189 118 F CB -0.847 37.714 39.000 -0.732 0.000 0.983 118 F HN -0.105 nan 8.300 nan 0.000 0.471 119 E N -0.062 120.045 120.200 -0.154 0.000 2.200 119 E HA -0.434 3.916 4.350 -0.001 0.000 0.211 119 E C 2.185 178.687 176.600 -0.163 0.000 1.048 119 E CA 2.235 58.533 56.400 -0.171 0.000 0.851 119 E CB -0.380 29.302 29.700 -0.029 0.000 0.747 119 E HN 0.643 nan 8.360 nan 0.000 0.462 120 Q N -0.571 119.206 119.800 -0.038 0.000 1.990 120 Q HA -0.164 4.176 4.340 -0.001 0.000 0.200 120 Q C 2.053 178.053 176.000 -0.000 0.000 0.980 120 Q CA 1.832 57.642 55.803 0.011 0.000 0.832 120 Q CB -0.451 28.348 28.738 0.101 0.000 0.897 120 Q HN 0.366 nan 8.270 nan 0.000 0.427 121 F N 0.550 120.455 119.950 -0.076 0.000 2.043 121 F HA -0.296 4.230 4.527 -0.001 0.000 0.297 121 F C 1.801 177.460 175.800 -0.235 0.000 1.118 121 F CA 1.693 59.658 58.000 -0.059 0.000 1.202 121 F CB -0.623 38.472 39.000 0.158 0.000 0.965 121 F HN 0.271 nan 8.300 nan 0.000 0.482 122 L N 0.727 121.630 121.223 -0.533 0.000 2.191 122 L HA 0.006 4.346 4.340 -0.001 0.000 0.212 122 L C 2.485 179.128 176.870 -0.378 0.000 1.103 122 L CA 1.878 56.346 54.840 -0.619 0.000 0.769 122 L CB -1.491 40.027 42.059 -0.901 0.000 0.908 122 L HN 0.263 nan 8.230 nan 0.000 0.438 123 G N -0.011 108.617 108.800 -0.286 0.000 2.450 123 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.220 123 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.220 123 G C 0.857 175.656 174.900 -0.167 0.000 1.130 123 G CA 0.769 45.761 45.100 -0.179 0.000 0.760 123 G HN 0.625 nan 8.290 nan 0.000 0.557 124 N N -0.112 118.461 118.700 -0.212 0.000 3.228 124 N HA 0.288 5.028 4.740 -0.001 0.000 0.289 124 N C -0.786 174.585 175.510 -0.232 0.000 1.419 124 N CA -0.100 52.839 53.050 -0.185 0.000 1.088 124 N CB 0.919 39.323 38.487 -0.138 0.000 1.357 124 N HN 0.346 nan 8.380 nan 0.000 0.504 125 V N -2.994 116.798 119.914 -0.204 0.000 2.950 125 V HA 0.414 4.534 4.120 -0.001 0.000 0.295 125 V C 0.050 176.071 176.094 -0.120 0.000 1.297 125 V CA -1.160 61.033 62.300 -0.178 0.000 0.962 125 V CB 1.277 32.960 31.823 -0.235 0.000 1.081 125 V HN 0.091 nan 8.190 nan 0.000 0.432 126 K N 1.331 121.681 120.400 -0.082 0.000 3.065 126 K HA 0.144 4.464 4.320 -0.001 0.000 0.355 126 K C 0.341 176.913 176.600 -0.047 0.000 1.026 126 K CA 0.514 56.767 56.287 -0.058 0.000 1.177 126 K CB 0.033 32.508 32.500 -0.041 0.000 1.076 126 K HN 1.071 nan 8.250 nan 0.000 0.456 127 D N 1.741 122.124 120.400 -0.028 0.000 2.455 127 D HA 0.040 4.679 4.640 -0.001 0.000 0.234 127 D C -0.853 175.444 176.300 -0.005 0.000 1.224 127 D CA 0.010 54.001 54.000 -0.015 0.000 0.999 127 D CB 0.151 40.947 40.800 -0.007 0.000 1.072 127 D HN -0.106 nan 8.370 nan 0.000 0.514 128 V N 4.210 124.122 119.914 -0.002 0.000 2.313 128 V HA 0.225 4.345 4.120 -0.001 0.000 0.278 128 V C -1.786 174.335 176.094 0.046 0.000 1.017 128 V CA -1.559 60.752 62.300 0.018 0.000 0.823 128 V CB 1.405 33.238 31.823 0.016 0.000 1.010 128 V HN 0.470 nan 8.190 nan 0.000 0.443 129 P HA 0.076 nan 4.420 nan 0.000 0.264 129 P C -0.401 176.972 177.300 0.121 0.000 1.179 129 P CA 0.312 63.457 63.100 0.074 0.000 0.763 129 P CB 0.673 32.410 31.700 0.060 0.000 0.806 130 S N 0.758 116.552 115.700 0.156 0.000 2.571 130 S HA 0.523 4.993 4.470 -0.001 0.000 0.284 130 S C -0.299 174.446 174.600 0.241 0.000 1.128 130 S CA -0.678 57.678 58.200 0.259 0.000 0.970 130 S CB 1.750 65.165 63.200 0.358 0.000 1.039 130 S HN 0.531 nan 8.310 nan 0.000 0.485 131 V N 0.727 120.761 119.914 0.200 0.000 2.789 131 V HA 0.869 4.989 4.120 -0.001 0.000 0.311 131 V C -0.505 175.481 176.094 -0.179 0.000 1.073 131 V CA -0.830 61.493 62.300 0.039 0.000 0.921 131 V CB 1.754 33.570 31.823 -0.010 0.000 1.009 131 V HN 0.694 nan 8.190 nan 0.000 0.426 132 V N 6.835 126.518 119.914 -0.385 0.000 2.334 132 V HA 0.376 4.496 4.120 -0.001 0.000 0.267 132 V C 0.943 176.758 176.094 -0.465 0.000 1.040 132 V CA -0.167 61.684 62.300 -0.749 0.000 0.866 132 V CB 0.689 32.055 31.823 -0.761 0.000 1.019 132 V HN 0.959 nan 8.190 nan 0.000 0.468 133 L N 4.404 125.373 121.223 -0.423 0.000 2.651 133 L HA -0.060 4.280 4.340 -0.001 0.000 0.236 133 L C 2.035 178.552 176.870 -0.588 0.000 1.173 133 L CA 1.157 55.782 54.840 -0.359 0.000 0.843 133 L CB -0.644 41.303 42.059 -0.186 0.000 0.964 133 L HN 0.750 nan 8.230 nan 0.000 0.454 134 T N -1.545 112.678 114.554 -0.551 0.000 3.037 134 T HA -0.039 4.311 4.350 -0.001 0.000 0.251 134 T C 0.793 175.257 174.700 -0.393 0.000 1.079 134 T CA -0.202 61.540 62.100 -0.597 0.000 1.067 134 T CB 0.013 68.642 68.868 -0.398 0.000 0.948 134 T HN 0.334 nan 8.240 nan 0.000 0.496 135 E N 0.521 120.539 120.200 -0.304 0.000 2.765 135 E HA 0.130 4.479 4.350 -0.001 0.000 0.256 135 E C 1.185 177.679 176.600 -0.177 0.000 0.935 135 E CA 0.909 57.188 56.400 -0.202 0.000 0.954 135 E CB -0.210 29.392 29.700 -0.164 0.000 0.908 135 E HN 0.396 nan 8.360 nan 0.000 0.500 136 G N 4.135 112.859 108.800 -0.127 0.000 2.284 136 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.216 136 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.216 136 G C 0.323 175.174 174.900 -0.082 0.000 1.009 136 G CA -0.032 45.011 45.100 -0.096 0.000 0.625 136 G HN 0.584 nan 8.290 nan 0.000 0.501 137 I N 1.826 122.328 120.570 -0.112 0.000 2.556 137 I HA 0.360 4.529 4.170 -0.001 0.000 0.284 137 I C 0.479 176.588 176.117 -0.013 0.000 1.114 137 I CA -0.151 61.107 61.300 -0.070 0.000 1.418 137 I CB 1.149 39.075 38.000 -0.124 0.000 1.394 137 I HN 0.106 nan 8.210 nan 0.000 0.552 138 E N 8.954 129.171 120.200 0.029 0.000 1.996 138 E HA 0.242 4.591 4.350 -0.001 0.000 0.280 138 E C -2.031 174.636 176.600 0.113 0.000 1.092 138 E CA -1.732 54.695 56.400 0.046 0.000 0.862 138 E CB 0.466 30.184 29.700 0.031 0.000 1.066 138 E HN 0.296 nan 8.360 nan 0.000 0.396 139 P HA 0.010 nan 4.420 nan 0.000 0.270 139 P C -0.476 176.863 177.300 0.066 0.000 1.227 139 P CA -0.039 63.176 63.100 0.191 0.000 0.788 139 P CB 0.765 32.539 31.700 0.123 0.000 0.926 140 I N 1.348 121.894 120.570 -0.039 0.000 2.378 140 I HA 0.308 4.477 4.170 -0.001 0.000 0.291 140 I C -2.321 173.749 176.117 -0.077 0.000 0.992 140 I CA -2.834 58.341 61.300 -0.208 0.000 1.154 140 I CB 1.005 38.659 38.000 -0.577 0.000 1.315 140 I HN 0.126 nan 8.210 nan 0.000 0.448 141 P HA 0.337 nan 4.420 nan 0.000 0.277 141 P C -0.005 177.304 177.300 0.015 0.000 1.240 141 P CA -0.394 62.712 63.100 0.011 0.000 0.798 141 P CB 0.890 32.603 31.700 0.020 0.000 0.979 142 I N 1.056 121.655 120.570 0.049 0.000 2.696 142 I HA 0.039 4.209 4.170 -0.001 0.000 0.284 142 I C 1.576 177.743 176.117 0.085 0.000 1.129 142 I CA -0.039 61.298 61.300 0.062 0.000 1.410 142 I CB 0.723 38.786 38.000 0.106 0.000 1.399 142 I HN 0.443 nan 8.210 nan 0.000 0.579 143 A N 4.824 127.714 122.820 0.116 0.000 1.824 143 A HA -0.074 4.246 4.320 -0.001 0.000 0.215 143 A C 0.556 178.226 177.584 0.142 0.000 1.244 143 A CA 1.752 53.881 52.037 0.153 0.000 0.604 143 A CB -0.360 18.801 19.000 0.269 0.000 0.900 143 A HN 0.897 nan 8.150 nan 0.000 0.455 144 D N -4.674 115.834 120.400 0.180 0.000 2.961 144 D HA 0.506 5.145 4.640 -0.001 0.000 0.257 144 D C 0.609 177.007 176.300 0.164 0.000 1.211 144 D CA 0.056 54.145 54.000 0.149 0.000 1.066 144 D CB -0.268 40.612 40.800 0.133 0.000 1.291 144 D HN 1.344 nan 8.370 nan 0.000 0.629 145 G N -0.608 108.274 108.800 0.136 0.000 2.752 145 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.234 145 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.234 145 G C -2.395 172.548 174.900 0.071 0.000 1.367 145 G CA -0.364 44.810 45.100 0.124 0.000 0.879 145 G HN 0.704 nan 8.290 nan 0.000 0.563 146 P HA 0.218 nan 4.420 nan 0.000 0.272 146 P C 0.012 177.255 177.300 -0.095 0.000 1.254 146 P CA 0.787 63.768 63.100 -0.198 0.000 0.795 146 P CB -0.048 31.384 31.700 -0.448 0.000 1.022 147 Y N -3.657 116.682 120.300 0.065 0.000 3.825 147 Y HA -0.299 4.251 4.550 -0.001 0.000 0.221 147 Y C 2.081 178.021 175.900 0.067 0.000 1.195 147 Y CA 0.677 58.817 58.100 0.068 0.000 1.699 147 Y CB -3.158 35.351 38.460 0.082 0.000 1.531 147 Y HN 0.425 nan 8.280 nan 0.000 0.640 148 T N 1.294 115.926 114.554 0.130 0.000 2.176 148 T HA -0.318 4.031 4.350 -0.001 0.000 0.197 148 T C 0.883 175.653 174.700 0.116 0.000 1.683 148 T CA 2.527 64.692 62.100 0.108 0.000 1.094 148 T CB -0.217 68.690 68.868 0.066 0.000 0.846 148 T HN 0.614 nan 8.240 nan 0.000 0.404 149 D N 1.362 121.819 120.400 0.095 0.000 3.088 149 D HA 0.330 4.970 4.640 -0.001 0.000 0.310 149 D C -0.026 176.324 176.300 0.084 0.000 1.351 149 D CA -0.505 53.544 54.000 0.082 0.000 0.921 149 D CB 0.099 40.935 40.800 0.059 0.000 1.045 149 D HN 0.370 nan 8.370 nan 0.000 0.504 150 K N 0.515 120.983 120.400 0.112 0.000 2.132 150 K HA 0.434 4.753 4.320 -0.001 0.000 0.241 150 K C -2.612 174.038 176.600 0.083 0.000 1.000 150 K CA -2.054 54.296 56.287 0.106 0.000 0.911 150 K CB 0.641 33.234 32.500 0.154 0.000 1.093 150 K HN 0.054 nan 8.250 nan 0.000 0.460 151 P HA 0.003 nan 4.420 nan 0.000 0.271 151 P C -0.605 176.744 177.300 0.082 0.000 1.220 151 P CA -0.115 63.027 63.100 0.069 0.000 0.768 151 P CB 0.309 32.042 31.700 0.055 0.000 0.848 152 N N 5.122 123.896 118.700 0.123 0.000 2.470 152 N HA 0.060 4.800 4.740 -0.001 0.000 0.268 152 N C -1.465 174.156 175.510 0.186 0.000 1.136 152 N CA -2.069 51.087 53.050 0.176 0.000 0.961 152 N CB 0.445 39.051 38.487 0.197 0.000 1.067 152 N HN 0.246 nan 8.380 nan 0.000 0.468 153 P HA -0.013 nan 4.420 nan 0.000 0.227 153 P C -0.228 176.886 177.300 -0.310 0.000 1.161 153 P CA 0.842 63.857 63.100 -0.140 0.000 0.788 153 P CB 0.005 31.567 31.700 -0.231 0.000 0.822 154 H N 0.609 119.494 119.070 -0.308 0.000 3.761 154 H HA 0.270 4.826 4.556 -0.001 0.000 0.261 154 H C 1.733 176.421 175.328 -1.067 0.000 1.143 154 H CA 0.381 55.831 56.048 -0.995 0.000 1.239 154 H CB -0.947 28.348 29.762 -0.779 0.000 1.344 154 H HN 0.140 nan 8.280 nan 0.000 0.733 155 A N 0.636 122.943 122.820 -0.855 0.000 2.121 155 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 155 A C 1.646 178.997 177.584 -0.388 0.000 1.154 155 A CA 0.891 52.276 52.037 -1.087 0.000 0.679 155 A CB -0.774 17.858 19.000 -0.613 0.000 0.795 155 A HN 0.890 nan 8.150 nan 0.000 0.458 156 W N -2.171 118.980 121.300 -0.248 0.000 2.961 156 W HA 0.153 4.812 4.660 -0.001 0.000 0.240 156 W C 0.877 177.374 176.519 -0.036 0.000 1.305 156 W CA 0.418 57.478 57.345 -0.474 0.000 1.465 156 W CB -0.358 28.548 29.460 -0.924 0.000 1.135 156 W HN 0.064 nan 8.180 nan 0.000 0.688 157 M N 1.492 120.873 119.600 -0.365 0.000 2.568 157 M HA 0.109 4.588 4.480 -0.001 0.000 0.226 157 M C 0.356 176.698 176.300 0.070 0.000 1.148 157 M CA 0.274 55.528 55.300 -0.077 0.000 1.007 157 M CB -1.041 31.416 32.600 -0.238 0.000 1.651 157 M HN 0.137 nan 8.290 nan 0.000 0.488 158 S N 0.517 116.257 115.700 0.066 0.000 2.718 158 S HA 0.390 4.860 4.470 -0.001 0.000 0.294 158 S C -2.007 172.660 174.600 0.112 0.000 1.157 158 S CA -1.354 56.893 58.200 0.078 0.000 1.121 158 S CB 1.396 64.635 63.200 0.066 0.000 1.015 158 S HN -0.044 nan 8.310 nan 0.000 0.479 159 P HA -0.199 nan 4.420 nan 0.000 0.218 159 P C 1.264 178.617 177.300 0.087 0.000 1.152 159 P CA 1.462 64.636 63.100 0.122 0.000 0.857 159 P CB 0.094 31.864 31.700 0.117 0.000 0.787 160 R N -0.931 119.603 120.500 0.058 0.000 2.091 160 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 160 R C 2.101 178.438 176.300 0.062 0.000 1.136 160 R CA 1.776 57.900 56.100 0.040 0.000 0.959 160 R CB -1.008 29.297 30.300 0.009 0.000 0.856 160 R HN 0.389 nan 8.270 nan 0.000 0.437 161 N N 0.575 119.326 118.700 0.085 0.000 2.216 161 N HA -0.082 4.657 4.740 -0.001 0.000 0.183 161 N C 1.826 177.489 175.510 0.255 0.000 1.017 161 N CA 0.656 53.784 53.050 0.129 0.000 0.861 161 N CB -0.088 38.461 38.487 0.103 0.000 0.986 161 N HN 0.212 nan 8.380 nan 0.000 0.428 162 A N 1.362 124.309 122.820 0.212 0.000 2.032 162 A HA -0.123 4.197 4.320 -0.001 0.000 0.221 162 A C 2.077 179.760 177.584 0.164 0.000 1.165 162 A CA 1.029 53.177 52.037 0.185 0.000 0.645 162 A CB -0.629 18.486 19.000 0.191 0.000 0.807 162 A HN 0.213 nan 8.150 nan 0.000 0.453 163 L N -0.251 121.037 121.223 0.108 0.000 2.093 163 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 163 L C 2.596 179.497 176.870 0.052 0.000 1.085 163 L CA 1.456 56.330 54.840 0.058 0.000 0.755 163 L CB -0.567 41.512 42.059 0.032 0.000 0.904 163 L HN 0.464 nan 8.230 nan 0.000 0.435 164 V N -4.734 115.210 119.914 0.051 0.000 2.871 164 V HA -0.199 3.921 4.120 -0.001 0.000 0.256 164 V C 2.167 178.227 176.094 -0.058 0.000 1.082 164 V CA 0.838 63.123 62.300 -0.024 0.000 1.105 164 V CB -1.026 30.755 31.823 -0.071 0.000 0.713 164 V HN 0.248 nan 8.190 nan 0.000 0.473 165 Y N 1.919 122.173 120.300 -0.077 0.000 2.163 165 Y HA -0.125 4.425 4.550 -0.001 0.000 0.288 165 Y C 2.822 178.649 175.900 -0.121 0.000 1.136 165 Y CA 2.715 60.749 58.100 -0.111 0.000 1.147 165 Y CB -0.283 38.108 38.460 -0.115 0.000 0.987 165 Y HN 0.302 nan 8.280 nan 0.000 0.509 166 V N -1.607 118.365 119.914 0.096 0.000 2.667 166 V HA -0.148 3.971 4.120 -0.001 0.000 0.252 166 V C 1.915 177.989 176.094 -0.034 0.000 1.065 166 V CA 1.999 64.321 62.300 0.037 0.000 1.083 166 V CB -0.465 31.430 31.823 0.119 0.000 0.692 166 V HN 0.287 nan 8.190 nan 0.000 0.468 167 E N 2.139 122.318 120.200 -0.034 0.000 2.072 167 E HA -0.155 4.194 4.350 -0.001 0.000 0.190 167 E C 1.965 178.504 176.600 -0.100 0.000 0.982 167 E CA 1.895 58.263 56.400 -0.053 0.000 0.803 167 E CB -0.491 29.185 29.700 -0.040 0.000 0.755 167 E HN 0.684 nan 8.360 nan 0.000 0.453 168 N N 0.245 118.868 118.700 -0.127 0.000 2.270 168 N HA -0.061 4.678 4.740 -0.001 0.000 0.181 168 N C 1.913 177.291 175.510 -0.220 0.000 1.016 168 N CA 1.132 54.087 53.050 -0.159 0.000 0.870 168 N CB -0.104 38.272 38.487 -0.185 0.000 0.979 168 N HN 0.324 nan 8.380 nan 0.000 0.431 169 I N 0.763 121.165 120.570 -0.280 0.000 2.252 169 I HA -0.163 4.007 4.170 -0.001 0.000 0.245 169 I C 2.678 178.340 176.117 -0.758 0.000 1.102 169 I CA 0.708 61.694 61.300 -0.523 0.000 1.385 169 I CB -0.168 37.526 38.000 -0.510 0.000 1.064 169 I HN 0.063 nan 8.210 nan 0.000 0.414 170 R N 1.058 121.295 120.500 -0.438 0.000 2.070 170 R HA -0.202 4.138 4.340 -0.001 0.000 0.233 170 R C 2.315 178.508 176.300 -0.178 0.000 1.137 170 R CA 1.806 57.732 56.100 -0.291 0.000 0.945 170 R CB -0.246 29.996 30.300 -0.096 0.000 0.845 170 R HN 0.432 nan 8.270 nan 0.000 0.430 171 Q N -0.584 119.141 119.800 -0.125 0.000 2.135 171 Q HA -0.150 4.189 4.340 -0.001 0.000 0.204 171 Q C 2.000 177.979 176.000 -0.035 0.000 0.981 171 Q CA 1.789 57.558 55.803 -0.056 0.000 0.856 171 Q CB -0.111 28.594 28.738 -0.054 0.000 0.902 171 Q HN 0.416 nan 8.270 nan 0.000 0.425 172 A N -0.019 122.760 122.820 -0.069 0.000 2.014 172 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 172 A C 1.575 179.260 177.584 0.170 0.000 1.163 172 A CA 0.873 52.929 52.037 0.032 0.000 0.652 172 A CB -0.356 18.660 19.000 0.026 0.000 0.808 172 A HN 0.259 nan 8.150 nan 0.000 0.449 173 F N 0.014 119.813 119.950 -0.252 0.000 2.234 173 F HA -0.077 4.449 4.527 -0.001 0.000 0.296 173 F C 2.604 178.229 175.800 -0.293 0.000 1.089 173 F CA 0.953 58.660 58.000 -0.488 0.000 1.343 173 F CB -1.067 37.267 39.000 -1.111 0.000 1.040 173 F HN 0.184 nan 8.300 nan 0.000 0.498 174 V N -1.714 118.258 119.914 0.097 0.000 2.515 174 V HA -0.181 3.938 4.120 -0.001 0.000 0.250 174 V C 1.814 177.983 176.094 0.126 0.000 1.058 174 V CA 1.763 64.176 62.300 0.189 0.000 1.064 174 V CB -0.934 30.986 31.823 0.161 0.000 0.675 174 V HN 0.274 nan 8.190 nan 0.000 0.461 175 E N 0.324 120.573 120.200 0.082 0.000 2.112 175 E HA -0.048 4.301 4.350 -0.001 0.000 0.190 175 E C 2.031 178.665 176.600 0.056 0.000 0.979 175 E CA 1.243 57.680 56.400 0.061 0.000 0.814 175 E CB -0.161 29.566 29.700 0.045 0.000 0.762 175 E HN 0.547 nan 8.360 nan 0.000 0.460 176 L N 0.786 122.039 121.223 0.050 0.000 2.109 176 L HA -0.045 4.295 4.340 -0.001 0.000 0.207 176 L C 0.527 177.413 176.870 0.028 0.000 1.086 176 L CA 1.566 56.418 54.840 0.020 0.000 0.760 176 L CB 0.511 42.558 42.059 -0.021 0.000 0.910 176 L HN -0.103 nan 8.230 nan 0.000 0.437 177 D N -1.159 119.287 120.400 0.076 0.000 2.656 177 D HA 0.192 4.831 4.640 -0.001 0.000 0.303 177 D C -1.872 174.561 176.300 0.221 0.000 1.199 177 D CA -1.523 52.563 54.000 0.143 0.000 0.797 177 D CB 0.774 41.690 40.800 0.193 0.000 1.170 177 D HN 0.091 nan 8.370 nan 0.000 0.509 178 P HA -0.185 nan 4.420 nan 0.000 0.217 178 P C 0.839 178.214 177.300 0.125 0.000 1.151 178 P CA 1.024 64.205 63.100 0.135 0.000 0.849 178 P CB 0.651 32.401 31.700 0.084 0.000 0.787 179 D N -0.273 120.189 120.400 0.103 0.000 2.149 179 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 179 D C 1.445 177.799 176.300 0.089 0.000 0.990 179 D CA 0.975 55.022 54.000 0.078 0.000 0.839 179 D CB -0.759 40.075 40.800 0.057 0.000 0.948 179 D HN 0.293 nan 8.370 nan 0.000 0.460 180 N N 0.382 119.140 118.700 0.098 0.000 2.313 180 N HA 0.150 4.889 4.740 -0.001 0.000 0.207 180 N C 1.356 176.810 175.510 -0.094 0.000 1.141 180 N CA 0.151 53.207 53.050 0.011 0.000 0.830 180 N CB 0.723 39.064 38.487 -0.243 0.000 1.008 180 N HN 0.041 nan 8.380 nan 0.000 0.481 181 A N 3.195 126.082 122.820 0.112 0.000 1.870 181 A HA -0.327 3.993 4.320 -0.001 0.000 0.219 181 A C 2.190 179.807 177.584 0.056 0.000 1.224 181 A CA 2.225 54.374 52.037 0.187 0.000 0.650 181 A CB -0.723 18.357 19.000 0.134 0.000 0.836 181 A HN 0.507 nan 8.150 nan 0.000 0.454 182 K N -1.418 118.949 120.400 -0.054 0.000 2.066 182 K HA -0.327 3.993 4.320 -0.001 0.000 0.221 182 K C 1.845 178.318 176.600 -0.212 0.000 1.056 182 K CA 2.325 58.507 56.287 -0.176 0.000 0.950 182 K CB -1.052 31.247 32.500 -0.335 0.000 0.726 182 K HN 0.543 nan 8.250 nan 0.000 0.456 183 Y N 0.543 120.736 120.300 -0.179 0.000 2.097 183 Y HA -0.241 4.309 4.550 -0.001 0.000 0.282 183 Y C 2.605 178.438 175.900 -0.111 0.000 1.152 183 Y CA 1.749 59.726 58.100 -0.205 0.000 1.136 183 Y CB -0.773 37.476 38.460 -0.352 0.000 0.975 183 Y HN 0.051 nan 8.280 nan 0.000 0.498 184 Y N -0.161 120.278 120.300 0.232 0.000 2.165 184 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 184 Y C 2.064 178.028 175.900 0.108 0.000 1.155 184 Y CA 1.290 59.501 58.100 0.185 0.000 1.164 184 Y CB -1.213 37.380 38.460 0.222 0.000 0.978 184 Y HN 0.183 nan 8.280 nan 0.000 0.513 185 N N -0.157 118.669 118.700 0.210 0.000 2.142 185 N HA -0.098 4.642 4.740 -0.001 0.000 0.186 185 N C 1.999 177.561 175.510 0.086 0.000 1.023 185 N CA 1.332 54.455 53.050 0.121 0.000 0.852 185 N CB -0.574 37.957 38.487 0.073 0.000 0.998 185 N HN 0.341 nan 8.380 nan 0.000 0.424 186 A N 0.784 123.639 122.820 0.058 0.000 1.969 186 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 186 A C 1.926 179.559 177.584 0.082 0.000 1.169 186 A CA 1.199 53.261 52.037 0.042 0.000 0.635 186 A CB -0.335 18.662 19.000 -0.006 0.000 0.810 186 A HN 0.202 nan 8.150 nan 0.000 0.445 187 N N 0.451 119.223 118.700 0.120 0.000 2.109 187 N HA -0.061 4.678 4.740 -0.001 0.000 0.188 187 N C 2.029 177.626 175.510 0.146 0.000 1.034 187 N CA 1.583 54.711 53.050 0.129 0.000 0.846 187 N CB -0.653 37.930 38.487 0.160 0.000 1.010 187 N HN 0.407 nan 8.380 nan 0.000 0.425 188 A N 1.299 124.210 122.820 0.152 0.000 1.908 188 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 188 A C 2.384 180.056 177.584 0.147 0.000 1.181 188 A CA 2.133 54.265 52.037 0.158 0.000 0.627 188 A CB -0.924 18.140 19.000 0.107 0.000 0.818 188 A HN 0.336 nan 8.150 nan 0.000 0.445 189 A N -0.753 122.131 122.820 0.107 0.000 1.883 189 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 189 A C 2.289 179.927 177.584 0.090 0.000 1.186 189 A CA 1.981 54.065 52.037 0.079 0.000 0.624 189 A CB -1.037 17.997 19.000 0.057 0.000 0.822 189 A HN 0.425 nan 8.150 nan 0.000 0.444 190 V N -1.715 118.266 119.914 0.110 0.000 2.307 190 V HA -0.223 3.897 4.120 -0.001 0.000 0.245 190 V C 2.332 178.532 176.094 0.178 0.000 1.045 190 V CA 2.060 64.431 62.300 0.118 0.000 1.024 190 V CB -0.807 31.083 31.823 0.112 0.000 0.651 190 V HN 0.677 nan 8.190 nan 0.000 0.449 191 Y N 1.119 121.445 120.300 0.043 0.000 2.145 191 Y HA -0.218 4.331 4.550 -0.001 0.000 0.286 191 Y C 2.839 178.768 175.900 0.049 0.000 1.145 191 Y CA 1.603 59.731 58.100 0.047 0.000 1.148 191 Y CB -0.655 37.834 38.460 0.048 0.000 0.981 191 Y HN 0.225 nan 8.280 nan 0.000 0.507 192 S N -0.173 115.564 115.700 0.062 0.000 2.370 192 S HA -0.279 4.191 4.470 -0.001 0.000 0.226 192 S C 1.989 176.568 174.600 -0.036 0.000 1.033 192 S CA 1.529 59.715 58.200 -0.023 0.000 1.011 192 S CB -0.442 62.773 63.200 0.025 0.000 0.852 192 S HN 0.649 nan 8.310 nan 0.000 0.457 193 E N 0.851 121.054 120.200 0.005 0.000 2.160 193 E HA -0.256 4.094 4.350 -0.001 0.000 0.195 193 E C 1.914 178.506 176.600 -0.013 0.000 0.991 193 E CA 1.225 57.628 56.400 0.005 0.000 0.810 193 E CB -0.080 29.636 29.700 0.026 0.000 0.742 193 E HN 0.576 nan 8.360 nan 0.000 0.466 194 Q N -0.300 119.482 119.800 -0.030 0.000 2.137 194 Q HA -0.079 4.261 4.340 -0.001 0.000 0.198 194 Q C 2.148 178.093 176.000 -0.091 0.000 0.960 194 Q CA 0.600 56.376 55.803 -0.044 0.000 0.847 194 Q CB 0.082 28.811 28.738 -0.014 0.000 0.915 194 Q HN 0.250 nan 8.270 nan 0.000 0.448 195 L N 1.133 122.262 121.223 -0.156 0.000 1.989 195 L HA -0.211 4.129 4.340 -0.001 0.000 0.211 195 L C 1.997 178.839 176.870 -0.046 0.000 1.071 195 L CA 1.926 56.691 54.840 -0.125 0.000 0.749 195 L CB -0.935 41.045 42.059 -0.132 0.000 0.890 195 L HN 0.154 nan 8.230 nan 0.000 0.431 196 K N -0.611 119.770 120.400 -0.031 0.000 2.032 196 K HA -0.167 4.153 4.320 -0.001 0.000 0.209 196 K C 2.121 178.720 176.600 -0.001 0.000 1.048 196 K CA 1.635 57.920 56.287 -0.004 0.000 0.927 196 K CB -0.309 32.191 32.500 -0.001 0.000 0.712 196 K HN 0.337 nan 8.250 nan 0.000 0.441 197 A N 1.298 124.111 122.820 -0.012 0.000 1.902 197 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 197 A C 2.195 179.769 177.584 -0.017 0.000 1.181 197 A CA 1.822 53.852 52.037 -0.011 0.000 0.623 197 A CB -0.679 18.314 19.000 -0.011 0.000 0.818 197 A HN 0.449 nan 8.150 nan 0.000 0.443 198 I N -1.159 119.395 120.570 -0.028 0.000 2.439 198 I HA -0.088 4.081 4.170 -0.001 0.000 0.251 198 I C 1.679 177.786 176.117 -0.018 0.000 1.139 198 I CA 2.336 63.614 61.300 -0.038 0.000 1.438 198 I CB -0.551 37.410 38.000 -0.065 0.000 1.085 198 I HN 0.259 nan 8.210 nan 0.000 0.427 199 D N 1.194 121.606 120.400 0.020 0.000 2.123 199 D HA -0.286 4.354 4.640 -0.001 0.000 0.196 199 D C 2.371 178.718 176.300 0.079 0.000 0.992 199 D CA 1.578 55.636 54.000 0.096 0.000 0.833 199 D CB -0.254 40.606 40.800 0.099 0.000 0.954 199 D HN 0.387 nan 8.370 nan 0.000 0.455 200 R N 0.039 120.559 120.500 0.032 0.000 2.073 200 R HA -0.195 4.144 4.340 -0.001 0.000 0.234 200 R C 2.401 178.682 176.300 -0.032 0.000 1.134 200 R CA 1.741 57.849 56.100 0.013 0.000 0.952 200 R CB -0.376 29.927 30.300 0.004 0.000 0.850 200 R HN 0.381 nan 8.270 nan 0.000 0.433 201 Q N 0.194 119.964 119.800 -0.049 0.000 2.084 201 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 201 Q C 2.048 177.956 176.000 -0.153 0.000 0.978 201 Q CA 1.371 57.125 55.803 -0.082 0.000 0.844 201 Q CB -0.015 28.682 28.738 -0.068 0.000 0.898 201 Q HN 0.266 nan 8.270 nan 0.000 0.426 202 L N 0.188 121.291 121.223 -0.199 0.000 2.017 202 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 202 L C 2.388 178.845 176.870 -0.689 0.000 1.073 202 L CA 2.221 56.805 54.840 -0.426 0.000 0.745 202 L CB -1.194 40.614 42.059 -0.417 0.000 0.894 202 L HN 0.399 nan 8.230 nan 0.000 0.432 203 G N -1.479 106.995 108.800 -0.544 0.000 2.418 203 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 203 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 203 G C 1.562 176.353 174.900 -0.181 0.000 1.158 203 G CA 0.744 45.654 45.100 -0.318 0.000 0.771 203 G HN 0.516 nan 8.290 nan 0.000 0.545 204 A N -0.194 122.545 122.820 -0.135 0.000 2.168 204 A HA 0.081 4.400 4.320 -0.001 0.000 0.215 204 A C 1.987 179.502 177.584 -0.114 0.000 1.152 204 A CA 1.633 53.614 52.037 -0.093 0.000 0.716 204 A CB -0.159 18.803 19.000 -0.065 0.000 0.794 204 A HN 0.319 nan 8.150 nan 0.000 0.465 205 D N -0.244 120.053 120.400 -0.171 0.000 2.197 205 D HA 0.033 4.673 4.640 -0.001 0.000 0.212 205 D C 1.822 178.026 176.300 -0.161 0.000 0.963 205 D CA 0.837 54.741 54.000 -0.161 0.000 0.864 205 D CB 0.124 40.811 40.800 -0.188 0.000 1.009 205 D HN 0.419 nan 8.370 nan 0.000 0.479 206 L N 1.250 122.344 121.223 -0.215 0.000 2.270 206 L HA -0.014 4.326 4.340 -0.001 0.000 0.210 206 L C 2.280 179.090 176.870 -0.101 0.000 1.104 206 L CA 0.476 55.219 54.840 -0.161 0.000 0.804 206 L CB -0.320 41.626 42.059 -0.188 0.000 0.937 206 L HN 0.075 nan 8.230 nan 0.000 0.450 207 E N 0.376 120.523 120.200 -0.089 0.000 2.463 207 E HA -0.246 4.104 4.350 -0.001 0.000 0.201 207 E C 1.584 178.153 176.600 -0.052 0.000 1.045 207 E CA 0.696 57.065 56.400 -0.052 0.000 0.872 207 E CB -0.083 29.596 29.700 -0.036 0.000 0.797 207 E HN 0.613 nan 8.360 nan 0.000 0.538 208 Q N 0.939 120.703 119.800 -0.061 0.000 1.993 208 Q HA -0.049 4.291 4.340 -0.001 0.000 0.202 208 Q C 1.346 177.319 176.000 -0.046 0.000 0.984 208 Q CA 1.371 57.144 55.803 -0.050 0.000 0.837 208 Q CB -0.137 28.569 28.738 -0.054 0.000 0.902 208 Q HN 0.296 nan 8.270 nan 0.000 0.423 209 V N 3.904 123.787 119.914 -0.052 0.000 2.458 209 V HA 0.078 4.198 4.120 -0.001 0.000 0.287 209 V C -2.247 173.812 176.094 -0.058 0.000 1.009 209 V CA -1.731 60.539 62.300 -0.050 0.000 1.091 209 V CB 0.316 32.108 31.823 -0.052 0.000 0.960 209 V HN 0.115 nan 8.190 nan 0.000 0.476 210 P HA 0.007 nan 4.420 nan 0.000 0.264 210 P C 0.922 178.173 177.300 -0.082 0.000 1.183 210 P CA 0.888 63.957 63.100 -0.052 0.000 0.763 210 P CB 0.892 32.571 31.700 -0.034 0.000 0.807 211 A N 5.033 127.805 122.820 -0.080 0.000 1.935 211 A HA -0.293 4.026 4.320 -0.001 0.000 0.224 211 A C 1.404 178.881 177.584 -0.177 0.000 1.324 211 A CA 2.750 54.721 52.037 -0.110 0.000 0.686 211 A CB -1.833 17.125 19.000 -0.071 0.000 0.837 211 A HN 0.764 nan 8.150 nan 0.000 0.481 212 N N -0.878 117.749 118.700 -0.122 0.000 2.441 212 N HA 0.149 4.888 4.740 -0.001 0.000 0.225 212 N C 0.515 175.965 175.510 -0.101 0.000 1.208 212 N CA 0.645 53.629 53.050 -0.111 0.000 0.847 212 N CB 0.216 38.704 38.487 0.002 0.000 1.121 212 N HN 0.739 nan 8.380 nan 0.000 0.479 213 Q N -0.984 118.672 119.800 -0.240 0.000 2.043 213 Q HA 0.182 4.522 4.340 -0.001 0.000 0.219 213 Q C 0.036 175.872 176.000 -0.274 0.000 0.762 213 Q CA -0.306 55.428 55.803 -0.115 0.000 0.943 213 Q CB 0.715 29.445 28.738 -0.015 0.000 1.194 213 Q HN 0.220 nan 8.270 nan 0.000 0.447 214 R N 1.096 121.318 120.500 -0.463 0.000 4.559 214 R HA 0.130 4.469 4.340 -0.001 0.000 0.177 214 R C -1.098 174.919 176.300 -0.470 0.000 1.875 214 R CA 0.228 56.115 56.100 -0.356 0.000 1.509 214 R CB -0.489 29.654 30.300 -0.263 0.000 1.395 214 R HN -0.071 nan 8.270 nan 0.000 0.830 215 F N 1.303 121.249 119.950 -0.007 0.000 2.388 215 F HA 0.254 4.780 4.527 -0.001 0.000 0.358 215 F C 0.288 176.084 175.800 -0.007 0.000 1.122 215 F CA -0.815 57.178 58.000 -0.013 0.000 1.056 215 F CB 1.231 40.214 39.000 -0.029 0.000 1.155 215 F HN 0.043 nan 8.300 nan 0.000 0.461 216 L N 6.269 127.587 121.223 0.158 0.000 2.321 216 L HA 0.462 4.801 4.340 -0.001 0.000 0.272 216 L C -0.795 176.122 176.870 0.077 0.000 1.050 216 L CA -0.577 54.314 54.840 0.086 0.000 0.893 216 L CB 0.755 42.823 42.059 0.015 0.000 1.272 216 L HN 0.446 nan 8.230 nan 0.000 0.435 217 V N 4.973 124.923 119.914 0.060 0.000 2.509 217 V HA 0.698 4.817 4.120 -0.001 0.000 0.284 217 V C 0.080 176.175 176.094 0.001 0.000 1.047 217 V CA 0.313 62.619 62.300 0.010 0.000 0.952 217 V CB 1.691 33.486 31.823 -0.046 0.000 0.988 217 V HN 0.918 nan 8.190 nan 0.000 0.469 218 S N 4.877 120.578 115.700 0.002 0.000 2.752 218 S HA 0.409 4.879 4.470 -0.001 0.000 0.284 218 S C 0.530 175.076 174.600 -0.091 0.000 1.189 218 S CA -0.042 58.148 58.200 -0.017 0.000 0.835 218 S CB 1.073 64.269 63.200 -0.006 0.000 1.192 218 S HN 0.755 nan 8.310 nan 0.000 0.506 219 c N 1.003 119.504 118.600 -0.166 0.000 2.675 219 c HA 0.336 4.906 4.570 -0.001 0.000 0.285 219 c C 1.284 174.704 174.090 -1.117 0.000 1.282 219 c CA 0.749 56.754 56.329 -0.539 0.000 1.708 219 c CB -1.050 41.283 42.510 -0.294 0.000 2.134 219 c HN 0.904 nan 8.230 nan 0.000 0.494 220 E N 0.241 119.975 120.200 -0.776 0.000 2.242 220 E HA 0.392 4.742 4.350 -0.001 0.000 0.275 220 E C 0.042 176.371 176.600 -0.452 0.000 1.002 220 E CA -0.259 55.664 56.400 -0.794 0.000 0.841 220 E CB 1.053 30.539 29.700 -0.356 0.000 1.109 220 E HN 0.419 nan 8.360 nan 0.000 0.394 221 G N 2.490 110.937 108.800 -0.588 0.000 3.401 221 G HA2 0.262 4.221 3.960 -0.001 0.000 0.251 221 G HA3 0.262 4.221 3.960 -0.001 0.000 0.251 221 G C 0.510 175.140 174.900 -0.450 0.000 0.960 221 G CA 0.320 45.074 45.100 -0.577 0.000 1.900 221 G HN 0.498 nan 8.290 nan 0.000 0.645 222 A N 0.178 122.662 122.820 -0.560 0.000 2.178 222 A HA 0.348 4.667 4.320 -0.001 0.000 0.211 222 A C 1.123 178.268 177.584 -0.732 0.000 1.157 222 A CA 0.187 51.600 52.037 -1.039 0.000 0.780 222 A CB -0.074 18.055 19.000 -1.452 0.000 0.828 222 A HN 0.412 nan 8.150 nan 0.000 0.476 223 F N 0.077 119.911 119.950 -0.193 0.000 2.660 223 F HA 0.174 4.700 4.527 -0.001 0.000 0.297 223 F C 1.891 177.673 175.800 -0.030 0.000 1.132 223 F CA 0.167 58.121 58.000 -0.077 0.000 1.372 223 F CB -0.184 38.785 39.000 -0.051 0.000 1.003 223 F HN 0.044 nan 8.300 nan 0.000 0.524 224 S N -0.505 115.225 115.700 0.049 0.000 2.368 224 S HA -0.206 4.263 4.470 -0.001 0.000 0.225 224 S C 1.699 176.253 174.600 -0.076 0.000 1.030 224 S CA 1.372 59.553 58.200 -0.031 0.000 0.999 224 S CB -0.416 62.687 63.200 -0.161 0.000 0.844 224 S HN 0.449 nan 8.310 nan 0.000 0.459 225 Y N 0.983 121.253 120.300 -0.050 0.000 2.200 225 Y HA -0.004 4.545 4.550 -0.001 0.000 0.290 225 Y C 2.286 178.151 175.900 -0.058 0.000 1.137 225 Y CA 0.579 58.644 58.100 -0.059 0.000 1.163 225 Y CB -0.483 37.930 38.460 -0.079 0.000 0.988 225 Y HN 0.156 nan 8.280 nan 0.000 0.518 226 L N 0.095 121.412 121.223 0.157 0.000 2.083 226 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 226 L C 2.331 179.271 176.870 0.117 0.000 1.083 226 L CA 1.849 56.778 54.840 0.148 0.000 0.752 226 L CB -0.869 41.345 42.059 0.258 0.000 0.899 226 L HN 0.170 nan 8.230 nan 0.000 0.433 227 A N -0.483 122.400 122.820 0.105 0.000 1.873 227 A HA -0.205 4.115 4.320 -0.001 0.000 0.215 227 A C 2.520 180.107 177.584 0.005 0.000 1.186 227 A CA 1.552 53.632 52.037 0.073 0.000 0.616 227 A CB -0.682 18.363 19.000 0.074 0.000 0.823 227 A HN 0.452 nan 8.150 nan 0.000 0.442 228 R N -0.039 120.437 120.500 -0.041 0.000 2.096 228 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 228 R C 1.265 177.496 176.300 -0.115 0.000 1.127 228 R CA 2.123 58.179 56.100 -0.073 0.000 0.968 228 R CB -0.645 29.594 30.300 -0.101 0.000 0.861 228 R HN 0.434 nan 8.270 nan 0.000 0.440 229 D N -0.320 119.954 120.400 -0.210 0.000 2.097 229 D HA -0.158 4.481 4.640 -0.001 0.000 0.195 229 D C 0.474 176.479 176.300 -0.491 0.000 0.989 229 D CA 1.333 55.069 54.000 -0.440 0.000 0.827 229 D CB -0.128 40.219 40.800 -0.755 0.000 0.966 229 D HN 0.322 nan 8.370 nan 0.000 0.456 230 Y N -0.311 119.990 120.300 0.002 0.000 2.801 230 Y HA 0.426 4.975 4.550 -0.001 0.000 0.318 230 Y C 1.166 177.047 175.900 -0.033 0.000 1.073 230 Y CA -0.808 57.282 58.100 -0.016 0.000 1.360 230 Y CB 0.195 38.644 38.460 -0.019 0.000 1.220 230 Y HN -0.107 nan 8.280 nan 0.000 0.536 231 G N 1.678 110.502 108.800 0.040 0.000 2.306 231 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.274 231 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.274 231 G C -0.188 174.700 174.900 -0.020 0.000 0.890 231 G CA 0.276 45.377 45.100 0.002 0.000 1.298 231 G HN 0.369 nan 8.290 nan 0.000 0.445 232 M N -0.542 119.050 119.600 -0.013 0.000 2.602 232 M HA 0.519 4.999 4.480 -0.001 0.000 0.312 232 M C -0.114 176.168 176.300 -0.030 0.000 1.181 232 M CA -0.984 54.287 55.300 -0.048 0.000 0.910 232 M CB 2.268 34.867 32.600 -0.001 0.000 1.723 232 M HN 0.217 nan 8.290 nan 0.000 0.459 233 E N 1.779 121.944 120.200 -0.057 0.000 2.109 233 E HA 0.196 4.545 4.350 -0.001 0.000 0.278 233 E C -1.132 175.582 176.600 0.190 0.000 0.954 233 E CA -0.193 56.263 56.400 0.094 0.000 0.779 233 E CB 1.035 30.865 29.700 0.217 0.000 1.093 233 E HN 0.503 nan 8.360 nan 0.000 0.401 234 E N 3.961 124.252 120.200 0.151 0.000 2.343 234 E HA 0.383 4.733 4.350 -0.001 0.000 0.269 234 E C -0.615 176.041 176.600 0.093 0.000 1.047 234 E CA -0.405 56.092 56.400 0.162 0.000 0.874 234 E CB 0.694 30.523 29.700 0.216 0.000 1.033 234 E HN 0.569 nan 8.360 nan 0.000 0.409 235 I N 5.091 125.694 120.570 0.055 0.000 2.560 235 I HA 0.218 4.387 4.170 -0.001 0.000 0.283 235 I C -1.342 174.721 176.117 -0.090 0.000 1.115 235 I CA -0.819 60.408 61.300 -0.122 0.000 1.066 235 I CB 0.648 38.590 38.000 -0.098 0.000 1.221 235 I HN 0.459 nan 8.210 nan 0.000 0.450 236 Y N 2.892 123.156 120.300 -0.060 0.000 2.570 236 Y HA 0.650 5.200 4.550 -0.001 0.000 0.345 236 Y C 0.568 176.399 175.900 -0.114 0.000 1.014 236 Y CA -1.436 56.590 58.100 -0.123 0.000 1.063 236 Y CB 1.203 39.569 38.460 -0.157 0.000 1.272 236 Y HN 0.383 nan 8.280 nan 0.000 0.477 237 M N 0.711 120.312 119.600 0.003 0.000 2.349 237 M HA 0.113 4.592 4.480 -0.001 0.000 0.266 237 M C -1.117 175.429 176.300 0.410 0.000 1.076 237 M CA 1.473 56.822 55.300 0.082 0.000 1.126 237 M CB 0.247 32.864 32.600 0.027 0.000 1.392 237 M HN 0.792 nan 8.290 nan 0.000 0.440 238 W N -4.202 117.298 121.300 0.333 0.000 3.571 238 W HA 0.431 5.090 4.660 -0.001 0.000 0.294 238 W C -3.134 173.500 176.519 0.192 0.000 1.257 238 W CA -1.825 55.700 57.345 0.301 0.000 1.206 238 W CB -0.389 29.201 29.460 0.217 0.000 1.325 238 W HN -0.337 nan 8.180 nan 0.000 0.546 239 P HA -0.089 nan 4.420 nan 0.000 0.210 239 P C 0.020 177.268 177.300 -0.087 0.000 1.189 239 P CA 1.733 64.736 63.100 -0.162 0.000 0.920 239 P CB 0.602 32.373 31.700 0.120 0.000 0.782 240 I N -2.646 118.056 120.570 0.220 0.000 3.042 240 I HA 0.282 4.452 4.170 -0.001 0.000 0.310 240 I C -0.977 175.334 176.117 0.323 0.000 1.117 240 I CA -1.314 60.101 61.300 0.193 0.000 1.003 240 I CB 2.020 40.095 38.000 0.126 0.000 1.228 240 I HN -0.291 nan 8.210 nan 0.000 0.443 241 N N 3.947 122.672 118.700 0.041 0.000 2.470 241 N HA 0.556 5.295 4.740 -0.001 0.000 0.268 241 N C -0.303 175.243 175.510 0.059 0.000 1.136 241 N CA 0.037 53.101 53.050 0.024 0.000 0.961 241 N CB 1.419 39.800 38.487 -0.177 0.000 1.067 241 N HN 0.706 nan 8.380 nan 0.000 0.468 242 A N 1.881 124.752 122.820 0.086 0.000 4.258 242 A HA 0.232 4.551 4.320 -0.001 0.000 0.158 242 A C 1.068 178.694 177.584 0.070 0.000 0.780 242 A CA -0.073 52.090 52.037 0.208 0.000 1.200 242 A CB -0.184 19.081 19.000 0.442 0.000 2.104 242 A HN 0.536 nan 8.150 nan 0.000 0.922 243 E N -0.149 120.083 120.200 0.055 0.000 2.114 243 E HA -0.262 4.087 4.350 -0.001 0.000 0.199 243 E C 0.694 177.244 176.600 -0.084 0.000 1.008 243 E CA 1.653 58.045 56.400 -0.013 0.000 0.810 243 E CB -0.484 29.199 29.700 -0.029 0.000 0.739 243 E HN 0.528 nan 8.360 nan 0.000 0.456 244 Q N -0.665 119.058 119.800 -0.128 0.000 1.362 244 Q HA -0.342 3.997 4.340 -0.001 0.000 0.377 244 Q C 0.137 175.938 176.000 -0.331 0.000 0.972 244 Q CA 1.889 57.519 55.803 -0.290 0.000 0.658 244 Q CB -0.974 27.539 28.738 -0.375 0.000 4.537 244 Q HN 0.546 nan 8.270 nan 0.000 0.581 245 Q N -1.447 118.047 119.800 -0.509 0.000 2.305 245 Q HA -0.249 4.091 4.340 -0.001 0.000 0.203 245 Q C 0.319 175.759 176.000 -0.934 0.000 0.663 245 Q CA 1.700 57.103 55.803 -0.666 0.000 1.389 245 Q CB -2.313 26.191 28.738 -0.391 0.000 1.566 245 Q HN 0.669 nan 8.270 nan 0.000 0.755 246 F N -0.893 118.869 119.950 -0.313 0.000 1.377 246 F HA -0.296 4.230 4.527 -0.001 0.000 0.066 246 F C 0.472 176.244 175.800 -0.047 0.000 0.132 246 F CA 1.040 58.938 58.000 -0.169 0.000 0.284 246 F CB -1.750 37.195 39.000 -0.092 0.000 0.714 246 F HN 0.238 nan 8.300 nan 0.000 0.665 247 T N -4.434 110.433 114.554 0.522 0.000 2.896 247 T HA 0.698 5.047 4.350 -0.001 0.000 0.297 247 T C -2.473 172.389 174.700 0.271 0.000 1.108 247 T CA -1.343 60.946 62.100 0.315 0.000 1.004 247 T CB 2.436 71.399 68.868 0.158 0.000 1.159 247 T HN 0.413 nan 8.240 nan 0.000 0.499 248 P HA 0.023 nan 4.420 nan 0.000 0.222 248 P C 1.223 178.556 177.300 0.056 0.000 1.147 248 P CA 0.727 63.893 63.100 0.110 0.000 0.790 248 P CB 0.193 31.945 31.700 0.087 0.000 0.780 249 K N -0.210 120.228 120.400 0.062 0.000 2.186 249 K HA -0.083 4.237 4.320 -0.001 0.000 0.202 249 K C 1.967 178.584 176.600 0.028 0.000 1.052 249 K CA 0.902 57.211 56.287 0.037 0.000 0.965 249 K CB -0.025 32.499 32.500 0.040 0.000 0.746 249 K HN 0.100 nan 8.250 nan 0.000 0.457 250 Q N 0.322 120.156 119.800 0.056 0.000 2.079 250 Q HA -0.124 4.215 4.340 -0.001 0.000 0.200 250 Q C 2.173 178.160 176.000 -0.023 0.000 0.974 250 Q CA 1.753 57.589 55.803 0.055 0.000 0.840 250 Q CB -0.083 28.748 28.738 0.154 0.000 0.898 250 Q HN 0.330 nan 8.270 nan 0.000 0.430 251 V N -1.006 118.859 119.914 -0.082 0.000 2.667 251 V HA -0.229 3.890 4.120 -0.001 0.000 0.252 251 V C 2.142 178.189 176.094 -0.078 0.000 1.065 251 V CA 1.904 64.120 62.300 -0.140 0.000 1.083 251 V CB -0.409 31.285 31.823 -0.215 0.000 0.692 251 V HN 0.213 nan 8.190 nan 0.000 0.468 252 Q N 1.429 121.202 119.800 -0.044 0.000 2.046 252 Q HA -0.131 4.209 4.340 -0.001 0.000 0.200 252 Q C 2.196 178.167 176.000 -0.048 0.000 0.975 252 Q CA 2.919 58.701 55.803 -0.035 0.000 0.836 252 Q CB -1.097 27.632 28.738 -0.015 0.000 0.896 252 Q HN 0.651 nan 8.270 nan 0.000 0.428 253 T N -0.055 114.469 114.554 -0.049 0.000 2.746 253 T HA -0.096 4.253 4.350 -0.001 0.000 0.267 253 T C 1.741 176.384 174.700 -0.095 0.000 1.039 253 T CA 1.430 63.490 62.100 -0.067 0.000 1.142 253 T CB -0.300 68.530 68.868 -0.063 0.000 0.866 253 T HN 0.135 nan 8.240 nan 0.000 0.444 254 V N 1.290 121.145 119.914 -0.097 0.000 2.515 254 V HA -0.099 4.021 4.120 -0.001 0.000 0.250 254 V C 2.345 178.378 176.094 -0.102 0.000 1.058 254 V CA 1.201 63.433 62.300 -0.113 0.000 1.064 254 V CB -0.615 31.145 31.823 -0.105 0.000 0.675 254 V HN 0.498 nan 8.190 nan 0.000 0.461 255 I N 0.854 121.374 120.570 -0.084 0.000 2.226 255 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 255 I C 2.737 178.806 176.117 -0.080 0.000 1.100 255 I CA 2.149 63.405 61.300 -0.074 0.000 1.374 255 I CB -0.348 37.618 38.000 -0.057 0.000 1.057 255 I HN 0.560 nan 8.210 nan 0.000 0.413 256 E N 0.462 120.613 120.200 -0.082 0.000 2.051 256 E HA -0.202 4.148 4.350 -0.001 0.000 0.189 256 E C 1.876 178.406 176.600 -0.116 0.000 0.979 256 E CA 0.643 56.991 56.400 -0.086 0.000 0.803 256 E CB -0.385 29.272 29.700 -0.073 0.000 0.761 256 E HN 0.315 nan 8.360 nan 0.000 0.451 257 E N 1.056 121.174 120.200 -0.137 0.000 2.130 257 E HA -0.171 4.178 4.350 -0.001 0.000 0.196 257 E C 2.214 178.676 176.600 -0.230 0.000 0.998 257 E CA 1.140 57.427 56.400 -0.189 0.000 0.806 257 E CB -0.401 29.180 29.700 -0.197 0.000 0.738 257 E HN 0.247 nan 8.360 nan 0.000 0.459 258 V N 1.062 120.867 119.914 -0.181 0.000 2.343 258 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 258 V C 2.025 178.024 176.094 -0.159 0.000 1.051 258 V CA 2.009 64.205 62.300 -0.173 0.000 1.036 258 V CB -0.117 31.632 31.823 -0.123 0.000 0.654 258 V HN 0.200 nan 8.190 nan 0.000 0.451 259 K N 0.031 120.354 120.400 -0.128 0.000 2.057 259 K HA -0.077 4.242 4.320 -0.001 0.000 0.206 259 K C 1.704 178.234 176.600 -0.116 0.000 1.050 259 K CA 1.761 57.986 56.287 -0.103 0.000 0.935 259 K CB -0.522 31.931 32.500 -0.079 0.000 0.715 259 K HN 0.616 nan 8.250 nan 0.000 0.439 260 T N 0.993 115.463 114.554 -0.140 0.000 3.427 260 T HA 0.046 4.396 4.350 -0.001 0.000 0.256 260 T C 0.608 175.188 174.700 -0.200 0.000 1.172 260 T CA 0.506 62.520 62.100 -0.142 0.000 1.018 260 T CB -0.176 68.610 68.868 -0.138 0.000 0.981 260 T HN 0.151 nan 8.240 nan 0.000 0.555 261 N N 0.399 118.962 118.700 -0.228 0.000 1.900 261 N HA 0.017 4.756 4.740 -0.001 0.000 0.227 261 N C -0.655 174.777 175.510 -0.131 0.000 1.411 261 N CA -0.156 52.719 53.050 -0.291 0.000 0.780 261 N CB 0.440 38.454 38.487 -0.789 0.000 1.082 261 N HN 0.162 nan 8.380 nan 0.000 0.505 262 N N 1.018 119.655 118.700 -0.104 0.000 2.696 262 N HA -0.129 4.611 4.740 -0.001 0.000 0.256 262 N C -0.662 174.832 175.510 -0.027 0.000 1.031 262 N CA 0.459 53.478 53.050 -0.052 0.000 0.730 262 N CB -1.444 37.031 38.487 -0.021 0.000 0.894 262 N HN 0.006 nan 8.380 nan 0.000 0.544 263 V N 1.712 121.594 119.914 -0.054 0.000 2.427 263 V HA 0.100 4.219 4.120 -0.001 0.000 0.268 263 V C -0.413 175.650 176.094 -0.052 0.000 1.046 263 V CA -1.047 61.242 62.300 -0.018 0.000 0.970 263 V CB 1.254 33.056 31.823 -0.035 0.000 1.001 263 V HN 0.213 nan 8.190 nan 0.000 0.476 264 P HA -0.056 nan 4.420 nan 0.000 0.217 264 P C 0.480 177.711 177.300 -0.115 0.000 1.150 264 P CA 1.027 64.092 63.100 -0.059 0.000 0.832 264 P CB 0.332 32.013 31.700 -0.033 0.000 0.787 265 T N 1.629 116.073 114.554 -0.184 0.000 2.921 265 T HA 0.605 4.955 4.350 -0.001 0.000 0.297 265 T C -0.056 174.244 174.700 -0.667 0.000 1.013 265 T CA -0.574 61.291 62.100 -0.393 0.000 0.990 265 T CB 1.695 70.330 68.868 -0.388 0.000 1.023 265 T HN 0.010 nan 8.240 nan 0.000 0.447 266 I N -0.098 120.018 120.570 -0.757 0.000 2.569 266 I HA 0.852 5.022 4.170 -0.001 0.000 0.296 266 I C -1.358 174.169 176.117 -0.983 0.000 1.028 266 I CA -1.152 59.726 61.300 -0.703 0.000 1.082 266 I CB 1.501 39.344 38.000 -0.261 0.000 1.264 266 I HN 0.433 nan 8.210 nan 0.000 0.429 267 F N 3.971 123.764 119.950 -0.262 0.000 2.671 267 F HA 0.837 5.363 4.527 -0.001 0.000 0.373 267 F C 0.210 175.887 175.800 -0.205 0.000 1.122 267 F CA -0.740 57.037 58.000 -0.372 0.000 1.082 267 F CB 1.392 40.175 39.000 -0.362 0.000 1.399 267 F HN 0.715 nan 8.300 nan 0.000 0.509 268 c N -0.208 118.430 118.600 0.064 0.000 3.320 268 c HA 0.673 5.242 4.570 -0.001 0.000 0.335 268 c C -1.522 172.630 174.090 0.104 0.000 1.430 268 c CA -0.494 55.910 56.329 0.124 0.000 1.271 268 c CB 1.641 44.314 42.510 0.273 0.000 1.609 268 c HN 0.854 nan 8.230 nan 0.000 0.457 269 E N 0.367 120.643 120.200 0.127 0.000 2.222 269 E HA 0.385 4.734 4.350 -0.001 0.000 0.267 269 E C 0.348 176.968 176.600 0.033 0.000 0.963 269 E CA -0.156 56.287 56.400 0.072 0.000 0.837 269 E CB 1.200 30.983 29.700 0.138 0.000 1.183 269 E HN 0.642 nan 8.360 nan 0.000 0.403 270 S N -0.813 114.818 115.700 -0.115 0.000 2.786 270 S HA -0.048 4.421 4.470 -0.001 0.000 0.223 270 S C 0.727 175.380 174.600 0.090 0.000 0.956 270 S CA 0.677 58.844 58.200 -0.055 0.000 0.961 270 S CB -0.728 62.349 63.200 -0.205 0.000 0.784 270 S HN 0.578 nan 8.310 nan 0.000 0.519 271 T N -1.926 112.710 114.554 0.136 0.000 2.969 271 T HA 0.364 4.714 4.350 -0.001 0.000 0.258 271 T C 0.477 175.300 174.700 0.204 0.000 0.962 271 T CA 0.333 62.539 62.100 0.177 0.000 0.903 271 T CB -0.166 68.827 68.868 0.207 0.000 1.177 271 T HN 0.480 nan 8.240 nan 0.000 0.511 272 V N -0.396 119.663 119.914 0.241 0.000 3.177 272 V HA 0.840 4.959 4.120 -0.001 0.000 0.319 272 V C 0.369 176.640 176.094 0.295 0.000 1.125 272 V CA -1.088 61.402 62.300 0.316 0.000 1.029 272 V CB 1.359 33.500 31.823 0.530 0.000 1.119 272 V HN 0.231 nan 8.190 nan 0.000 0.452 273 S N 0.573 116.468 115.700 0.324 0.000 2.584 273 S HA 0.174 4.643 4.470 -0.001 0.000 0.270 273 S C 0.547 175.354 174.600 0.344 0.000 1.346 273 S CA 0.326 58.695 58.200 0.280 0.000 1.018 273 S CB 0.424 63.762 63.200 0.230 0.000 0.899 273 S HN 1.109 nan 8.310 nan 0.000 0.542 274 D N 1.737 122.287 120.400 0.250 0.000 2.469 274 D HA 0.119 4.758 4.640 -0.001 0.000 0.213 274 D C 0.846 177.211 176.300 0.109 0.000 1.135 274 D CA -0.182 53.946 54.000 0.213 0.000 0.834 274 D CB -0.012 40.901 40.800 0.188 0.000 1.009 274 D HN 0.519 nan 8.370 nan 0.000 0.507 275 K N 0.916 121.415 120.400 0.166 0.000 2.148 275 K HA -0.005 4.314 4.320 -0.001 0.000 0.204 275 K C 2.104 178.816 176.600 0.186 0.000 1.050 275 K CA 1.388 57.756 56.287 0.135 0.000 0.942 275 K CB -0.032 32.557 32.500 0.147 0.000 0.724 275 K HN 0.199 nan 8.250 nan 0.000 0.446 276 G N 0.889 109.888 108.800 0.332 0.000 2.395 276 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.214 276 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.214 276 G C 1.506 176.397 174.900 -0.015 0.000 1.177 276 G CA 0.325 45.500 45.100 0.125 0.000 0.794 276 G HN 0.166 nan 8.290 nan 0.000 0.532 277 Q N 0.635 120.475 119.800 0.067 0.000 2.050 277 Q HA 0.007 4.346 4.340 -0.001 0.000 0.202 277 Q C 2.468 178.467 176.000 -0.003 0.000 0.980 277 Q CA 1.550 57.398 55.803 0.075 0.000 0.840 277 Q CB -0.208 28.690 28.738 0.266 0.000 0.898 277 Q HN 0.420 nan 8.270 nan 0.000 0.424 278 K N -0.209 120.084 120.400 -0.178 0.000 2.113 278 K HA -0.234 4.085 4.320 -0.001 0.000 0.208 278 K C 2.221 178.738 176.600 -0.139 0.000 1.047 278 K CA 1.690 57.779 56.287 -0.331 0.000 0.928 278 K CB -0.100 32.138 32.500 -0.436 0.000 0.716 278 K HN 0.390 nan 8.250 nan 0.000 0.446 279 Q N 0.237 119.991 119.800 -0.076 0.000 2.045 279 Q HA -0.177 4.162 4.340 -0.001 0.000 0.206 279 Q C 2.262 178.236 176.000 -0.043 0.000 0.991 279 Q CA 1.940 57.716 55.803 -0.045 0.000 0.851 279 Q CB -0.450 28.276 28.738 -0.020 0.000 0.911 279 Q HN 0.313 nan 8.270 nan 0.000 0.418 280 V N -0.189 119.698 119.914 -0.044 0.000 2.568 280 V HA -0.215 3.904 4.120 -0.001 0.000 0.253 280 V C 1.928 178.005 176.094 -0.029 0.000 1.072 280 V CA 1.952 64.228 62.300 -0.041 0.000 1.084 280 V CB -0.679 31.114 31.823 -0.050 0.000 0.676 280 V HN 0.362 nan 8.190 nan 0.000 0.469 281 A N 0.082 122.892 122.820 -0.016 0.000 1.855 281 A HA -0.097 4.222 4.320 -0.001 0.000 0.215 281 A C 1.807 179.381 177.584 -0.016 0.000 1.191 281 A CA 1.550 53.590 52.037 0.005 0.000 0.613 281 A CB -0.480 18.544 19.000 0.040 0.000 0.829 281 A HN 0.665 nan 8.150 nan 0.000 0.442 282 Q N -0.882 118.898 119.800 -0.034 0.000 3.041 282 Q HA 0.639 4.979 4.340 -0.001 0.000 0.372 282 Q C -0.045 175.939 176.000 -0.026 0.000 1.241 282 Q CA 0.637 56.422 55.803 -0.029 0.000 1.010 282 Q CB 0.516 29.233 28.738 -0.035 0.000 1.467 282 Q HN 0.592 nan 8.270 nan 0.000 0.462 283 A N -1.060 121.744 122.820 -0.026 0.000 2.378 283 A HA 0.174 4.494 4.320 -0.001 0.000 0.213 283 A C 0.756 178.322 177.584 -0.030 0.000 1.712 283 A CA -0.022 51.999 52.037 -0.026 0.000 1.308 283 A CB 0.287 19.271 19.000 -0.026 0.000 1.006 283 A HN 0.225 nan 8.150 nan 0.000 0.466 284 T N -2.179 112.356 114.554 -0.031 0.000 3.259 284 T HA 0.377 4.726 4.350 -0.001 0.000 0.287 284 T C 1.398 176.078 174.700 -0.034 0.000 0.874 284 T CA 1.500 63.578 62.100 -0.037 0.000 0.878 284 T CB -0.040 68.799 68.868 -0.047 0.000 1.223 284 T HN 1.935 nan 8.240 nan 0.000 0.630 285 G N 1.964 110.749 108.800 -0.026 0.000 2.220 285 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.269 285 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.269 285 G C 0.422 175.307 174.900 -0.025 0.000 0.977 285 G CA 0.362 45.449 45.100 -0.022 0.000 0.634 285 G HN 1.167 nan 8.290 nan 0.000 0.539 286 A N 0.477 123.276 122.820 -0.035 0.000 2.511 286 A HA 0.532 4.851 4.320 -0.001 0.000 0.242 286 A C 1.024 178.585 177.584 -0.039 0.000 1.069 286 A CA 0.215 52.221 52.037 -0.052 0.000 0.763 286 A CB 0.273 19.228 19.000 -0.075 0.000 1.001 286 A HN 0.509 nan 8.150 nan 0.000 0.498 287 R N 2.125 122.587 120.500 -0.063 0.000 2.370 287 R HA 0.053 4.393 4.340 -0.001 0.000 0.309 287 R C -1.056 175.195 176.300 -0.081 0.000 1.059 287 R CA -0.197 55.875 56.100 -0.046 0.000 0.981 287 R CB -0.245 30.018 30.300 -0.063 0.000 0.972 287 R HN 0.587 nan 8.270 nan 0.000 0.437 288 F N 4.632 124.505 119.950 -0.128 0.000 2.468 288 F HA 0.287 4.813 4.527 -0.001 0.000 0.356 288 F C 0.739 176.467 175.800 -0.120 0.000 1.167 288 F CA -0.090 57.826 58.000 -0.140 0.000 1.135 288 F CB 0.213 39.175 39.000 -0.064 0.000 1.197 288 F HN 0.625 nan 8.300 nan 0.000 0.569 289 G N 3.865 112.210 108.800 -0.759 0.000 2.699 289 G HA2 0.359 4.318 3.960 -0.001 0.000 0.246 289 G HA3 0.359 4.318 3.960 -0.001 0.000 0.246 289 G C 0.629 175.211 174.900 -0.529 0.000 1.219 289 G CA -0.291 44.546 45.100 -0.437 0.000 0.866 289 G HN 0.975 nan 8.290 nan 0.000 0.572 290 G N -0.319 108.433 108.800 -0.081 0.000 2.522 290 G HA2 0.199 4.158 3.960 -0.001 0.000 0.223 290 G HA3 0.199 4.158 3.960 -0.001 0.000 0.223 290 G C 0.189 175.055 174.900 -0.056 0.000 1.565 290 G CA -0.414 44.662 45.100 -0.039 0.000 1.053 290 G HN 0.581 nan 8.290 nan 0.000 0.547 291 N N -0.396 118.343 118.700 0.064 0.000 2.473 291 N HA 0.491 5.231 4.740 -0.001 0.000 0.291 291 N C -0.291 175.196 175.510 -0.040 0.000 1.083 291 N CA -0.328 52.705 53.050 -0.027 0.000 0.951 291 N CB 1.568 39.967 38.487 -0.147 0.000 1.164 291 N HN 0.214 nan 8.380 nan 0.000 0.480 292 L N 1.418 122.590 121.223 -0.086 0.000 2.358 292 L HA 0.486 4.825 4.340 -0.001 0.000 0.268 292 L C -0.793 176.111 176.870 0.057 0.000 1.032 292 L CA -0.866 53.999 54.840 0.042 0.000 0.805 292 L CB 0.742 42.748 42.059 -0.088 0.000 1.253 292 L HN 0.396 nan 8.230 nan 0.000 0.452 293 Y N 0.106 120.619 120.300 0.355 0.000 2.341 293 Y HA 0.426 4.976 4.550 -0.001 0.000 0.338 293 Y C 0.481 176.582 175.900 0.335 0.000 0.965 293 Y CA -0.603 57.694 58.100 0.328 0.000 1.108 293 Y CB 1.671 40.299 38.460 0.280 0.000 1.180 293 Y HN 0.297 nan 8.280 nan 0.000 0.458 294 V N -2.295 117.858 119.914 0.398 0.000 3.415 294 V HA 0.164 4.283 4.120 -0.001 0.000 0.204 294 V C 0.542 177.057 176.094 0.702 0.000 1.365 294 V CA 0.175 62.727 62.300 0.420 0.000 1.310 294 V CB 0.198 31.976 31.823 -0.075 0.000 1.231 294 V HN 0.463 nan 8.190 nan 0.000 0.538 295 D N 1.569 122.276 120.400 0.512 0.000 2.340 295 D HA 0.410 5.050 4.640 -0.001 0.000 0.220 295 D C 0.679 177.202 176.300 0.372 0.000 1.039 295 D CA 1.289 55.555 54.000 0.442 0.000 0.866 295 D CB 0.839 41.842 40.800 0.340 0.000 0.913 295 D HN 0.483 nan 8.370 nan 0.000 0.523 296 S N -0.628 115.309 115.700 0.396 0.000 2.579 296 S HA 0.326 4.795 4.470 -0.001 0.000 0.290 296 S C -0.541 174.277 174.600 0.362 0.000 1.123 296 S CA -0.829 57.570 58.200 0.332 0.000 0.894 296 S CB 0.235 63.592 63.200 0.263 0.000 1.095 296 S HN -0.050 nan 8.310 nan 0.000 0.450 297 L N 2.192 123.553 121.223 0.230 0.000 2.671 297 L HA 0.600 4.939 4.340 -0.001 0.000 0.188 297 L C 1.184 178.128 176.870 0.123 0.000 1.165 297 L CA -0.515 54.414 54.840 0.148 0.000 0.926 297 L CB 0.143 42.232 42.059 0.051 0.000 1.664 297 L HN 0.689 nan 8.230 nan 0.000 0.512 298 S N -2.018 113.659 115.700 -0.039 0.000 2.855 298 S HA 0.478 4.948 4.470 -0.001 0.000 0.308 298 S C -0.342 174.241 174.600 -0.028 0.000 1.077 298 S CA -0.193 57.988 58.200 -0.033 0.000 0.896 298 S CB 1.393 64.462 63.200 -0.218 0.000 1.339 298 S HN 0.712 nan 8.310 nan 0.000 0.602 299 T N -0.221 114.316 114.554 -0.029 0.000 2.810 299 T HA 0.352 4.701 4.350 -0.001 0.000 0.277 299 T C 1.261 175.933 174.700 -0.046 0.000 0.973 299 T CA 0.118 62.205 62.100 -0.022 0.000 0.949 299 T CB 0.353 69.219 68.868 -0.003 0.000 1.075 299 T HN 0.779 nan 8.240 nan 0.000 0.537 300 E N -0.022 120.158 120.200 -0.033 0.000 2.153 300 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 300 E C 0.543 177.116 176.600 -0.046 0.000 0.988 300 E CA 0.723 57.100 56.400 -0.038 0.000 0.811 300 E CB -0.008 29.676 29.700 -0.025 0.000 0.746 300 E HN 0.560 nan 8.360 nan 0.000 0.466 301 E N 0.865 121.043 120.200 -0.037 0.000 2.602 301 E HA 0.327 4.676 4.350 -0.001 0.000 0.255 301 E C 0.718 177.281 176.600 -0.062 0.000 1.268 301 E CA 0.484 56.862 56.400 -0.037 0.000 1.007 301 E CB 0.382 30.072 29.700 -0.017 0.000 1.208 301 E HN 0.320 nan 8.360 nan 0.000 0.584 302 G N 1.204 109.967 108.800 -0.062 0.000 2.953 302 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.421 302 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.421 302 G C -2.401 172.375 174.900 -0.207 0.000 1.531 302 G CA -0.273 44.766 45.100 -0.101 0.000 0.971 302 G HN 0.384 nan 8.290 nan 0.000 0.558 303 P HA 0.465 nan 4.420 nan 0.000 0.302 303 P C 0.748 177.684 177.300 -0.606 0.000 1.307 303 P CA 0.644 63.408 63.100 -0.559 0.000 0.754 303 P CB 0.415 31.494 31.700 -1.036 0.000 1.298 304 V N -2.650 116.909 119.914 -0.592 0.000 5.479 304 V HA -0.150 3.969 4.120 -0.001 0.000 0.289 304 V C -1.106 174.830 176.094 -0.263 0.000 0.595 304 V CA 1.131 63.170 62.300 -0.436 0.000 0.649 304 V CB -2.458 28.930 31.823 -0.724 0.000 0.390 304 V HN 0.651 nan 8.190 nan 0.000 0.974 305 P HA 0.022 nan 4.420 nan 0.000 0.231 305 P C 0.670 177.938 177.300 -0.052 0.000 1.168 305 P CA 1.806 64.842 63.100 -0.108 0.000 0.779 305 P CB 0.330 31.973 31.700 -0.094 0.000 0.844 306 T N -5.204 109.329 114.554 -0.035 0.000 2.906 306 T HA 0.336 4.685 4.350 -0.001 0.000 0.295 306 T C 0.398 175.146 174.700 0.080 0.000 1.061 306 T CA -0.747 61.371 62.100 0.030 0.000 1.000 306 T CB 1.084 69.972 68.868 0.034 0.000 1.103 306 T HN -0.218 nan 8.240 nan 0.000 0.486 307 F N 1.895 121.849 119.950 0.007 0.000 2.065 307 F HA -0.041 4.485 4.527 -0.001 0.000 0.298 307 F C 1.706 177.544 175.800 0.062 0.000 1.112 307 F CA 1.458 59.479 58.000 0.033 0.000 1.212 307 F CB -0.730 38.284 39.000 0.024 0.000 0.975 307 F HN 0.535 nan 8.300 nan 0.000 0.476 308 L N 0.704 121.869 121.223 -0.097 0.000 2.043 308 L HA -0.268 4.071 4.340 -0.001 0.000 0.212 308 L C 2.191 178.949 176.870 -0.187 0.000 1.075 308 L CA 1.988 56.703 54.840 -0.208 0.000 0.752 308 L CB -1.223 40.836 42.059 0.001 0.000 0.891 308 L HN 0.146 nan 8.230 nan 0.000 0.432 309 D N -0.954 119.387 120.400 -0.098 0.000 2.117 309 D HA -0.213 4.426 4.640 -0.001 0.000 0.197 309 D C 2.324 178.582 176.300 -0.070 0.000 0.987 309 D CA 1.093 55.047 54.000 -0.078 0.000 0.829 309 D CB -0.260 40.489 40.800 -0.086 0.000 0.961 309 D HN 0.299 nan 8.370 nan 0.000 0.460 310 L N 0.443 121.610 121.223 -0.093 0.000 2.013 310 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 310 L C 2.304 179.169 176.870 -0.009 0.000 1.073 310 L CA 1.170 56.011 54.840 0.001 0.000 0.753 310 L CB -0.166 41.941 42.059 0.080 0.000 0.890 310 L HN 0.043 nan 8.230 nan 0.000 0.432 311 L N -0.575 120.513 121.223 -0.225 0.000 1.976 311 L HA -0.235 4.105 4.340 -0.001 0.000 0.209 311 L C 2.546 179.372 176.870 -0.073 0.000 1.071 311 L CA 1.687 56.427 54.840 -0.167 0.000 0.746 311 L CB -0.733 41.145 42.059 -0.302 0.000 0.890 311 L HN 0.287 nan 8.230 nan 0.000 0.432 312 E N -0.805 119.350 120.200 -0.075 0.000 2.118 312 E HA -0.284 4.066 4.350 -0.001 0.000 0.195 312 E C 1.993 178.595 176.600 0.004 0.000 0.992 312 E CA 1.722 58.096 56.400 -0.043 0.000 0.804 312 E CB -0.174 29.508 29.700 -0.030 0.000 0.741 312 E HN 0.430 nan 8.360 nan 0.000 0.458 313 Y N 1.907 122.157 120.300 -0.083 0.000 2.130 313 Y HA -0.174 4.375 4.550 -0.001 0.000 0.287 313 Y C 1.815 177.677 175.900 -0.065 0.000 1.124 313 Y CA 1.650 59.711 58.100 -0.065 0.000 1.118 313 Y CB -0.221 38.203 38.460 -0.060 0.000 0.994 313 Y HN -0.096 nan 8.280 nan 0.000 0.497 314 D N 0.362 120.717 120.400 -0.074 0.000 2.127 314 D HA -0.270 4.370 4.640 -0.001 0.000 0.190 314 D C 2.284 178.388 176.300 -0.327 0.000 1.000 314 D CA 2.066 55.947 54.000 -0.199 0.000 0.839 314 D CB -0.793 40.053 40.800 0.076 0.000 0.955 314 D HN 0.476 nan 8.370 nan 0.000 0.446 315 A N 0.314 123.017 122.820 -0.195 0.000 1.933 315 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 315 A C 2.211 179.650 177.584 -0.241 0.000 1.175 315 A CA 1.689 53.601 52.037 -0.210 0.000 0.628 315 A CB -0.490 18.404 19.000 -0.175 0.000 0.814 315 A HN 0.115 nan 8.150 nan 0.000 0.444 316 R N -0.431 119.931 120.500 -0.231 0.000 2.096 316 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 316 R C 2.005 178.154 176.300 -0.252 0.000 1.127 316 R CA 1.736 57.715 56.100 -0.201 0.000 0.968 316 R CB -0.321 29.901 30.300 -0.131 0.000 0.861 316 R HN 0.561 nan 8.270 nan 0.000 0.440 317 V N -2.264 117.395 119.914 -0.425 0.000 3.306 317 V HA 0.038 4.157 4.120 -0.001 0.000 0.264 317 V C 1.703 177.572 176.094 -0.376 0.000 1.149 317 V CA 0.974 63.030 62.300 -0.407 0.000 1.143 317 V CB -0.238 31.219 31.823 -0.610 0.000 0.767 317 V HN 0.198 nan 8.190 nan 0.000 0.476 318 I N 0.718 121.022 120.570 -0.444 0.000 2.296 318 I HA -0.114 4.055 4.170 -0.001 0.000 0.242 318 I C 2.710 178.763 176.117 -0.105 0.000 1.087 318 I CA 1.652 62.736 61.300 -0.360 0.000 1.393 318 I CB -0.523 37.240 38.000 -0.395 0.000 1.093 318 I HN 0.227 nan 8.210 nan 0.000 0.421 319 T N 1.681 116.155 114.554 -0.133 0.000 2.665 319 T HA -0.158 4.192 4.350 -0.001 0.000 0.268 319 T C 0.952 175.626 174.700 -0.044 0.000 1.035 319 T CA 1.490 63.538 62.100 -0.086 0.000 1.151 319 T CB -0.496 68.309 68.868 -0.105 0.000 0.862 319 T HN 0.367 nan 8.240 nan 0.000 0.438 320 N N 0.843 119.517 118.700 -0.044 0.000 2.949 320 N HA 0.403 5.142 4.740 -0.001 0.000 0.243 320 N C 0.347 175.874 175.510 0.028 0.000 1.113 320 N CA 0.092 53.134 53.050 -0.014 0.000 0.980 320 N CB 1.002 39.474 38.487 -0.024 0.000 1.256 320 N HN 0.420 nan 8.380 nan 0.000 0.508 321 G N 0.727 109.561 108.800 0.056 0.000 4.195 321 G HA2 0.010 3.970 3.960 -0.001 0.000 0.150 321 G HA3 0.010 3.970 3.960 -0.001 0.000 0.150 321 G C 0.636 175.559 174.900 0.039 0.000 1.058 321 G CA -0.256 44.898 45.100 0.091 0.000 0.859 321 G HN 0.336 nan 8.290 nan 0.000 0.547 322 L N 0.815 122.066 121.223 0.047 0.000 2.607 322 L HA 0.444 4.784 4.340 -0.001 0.000 0.228 322 L C -0.097 176.778 176.870 0.008 0.000 1.123 322 L CA 0.146 55.002 54.840 0.027 0.000 0.890 322 L CB 0.433 42.509 42.059 0.029 0.000 1.103 322 L HN 0.000 nan 8.230 nan 0.000 0.468 323 L N 0.976 122.201 121.223 0.003 0.000 2.283 323 L HA 0.660 5.000 4.340 -0.001 0.000 0.281 323 L C 0.434 177.302 176.870 -0.004 0.000 1.033 323 L CA -0.154 54.684 54.840 -0.005 0.000 0.848 323 L CB 0.596 42.648 42.059 -0.011 0.000 1.226 323 L HN 0.183 nan 8.230 nan 0.000 0.429 324 A N 3.086 125.904 122.820 -0.004 0.000 5.551 324 A HA 0.354 4.673 4.320 -0.001 0.000 0.463 324 A C 0.913 178.493 177.584 -0.008 0.000 1.540 324 A CA 0.328 52.362 52.037 -0.005 0.000 0.523 324 A CB -1.667 17.331 19.000 -0.004 0.000 2.585 324 A HN 2.128 nan 8.150 nan 0.000 0.451 325 G N -2.371 106.424 108.800 -0.009 0.000 2.140 325 G HA2 0.074 4.033 3.960 -0.001 0.000 0.211 325 G HA3 0.074 4.033 3.960 -0.001 0.000 0.211 325 G C 1.318 176.207 174.900 -0.018 0.000 1.013 325 G CA 1.718 46.810 45.100 -0.014 0.000 0.705 325 G HN 2.597 nan 8.290 nan 0.000 0.508 326 T N -0.582 113.964 114.554 -0.014 0.000 2.698 326 T HA 0.003 4.352 4.350 -0.001 0.000 0.260 326 T C 1.484 176.174 174.700 -0.017 0.000 1.044 326 T CA 1.843 63.933 62.100 -0.016 0.000 1.149 326 T CB -0.219 68.643 68.868 -0.010 0.000 0.864 326 T HN 0.604 nan 8.240 nan 0.000 0.419 327 N N 0.000 118.693 118.700 -0.012 0.000 1.763 327 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 327 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 327 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 327 N HN 0.000 nan 8.380 nan 0.000 0.667