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 2pn8_1_A DATA FIRST_RESID 79 DATA SEQUENCE YFQSMPAPYW EGTAVIDGEF KELKLTDYRG KYLVFFFYPL DFTFVCPTEI DATA SEQUENCE IAFGDRLEEF RSINTEVVAC SVDSQFTHLA WINTPRRQGG LGPIRIPLLS DATA SEQUENCE DLTHQISKDY GVYLEDSGHT LRGLFIIDDK GILRQITLND LPVGRSVDET DATA SEQUENCE LRLVQAFQYT DKHGEVCPAG WKPGSETIIP DPAGKLKYFD K 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 79 Y HA 0.000 nan 4.550 nan 0.000 0.201 79 Y C 0.000 175.683 175.900 -0.362 0.000 1.272 79 Y CA 0.000 58.056 58.100 -0.073 0.000 1.940 79 Y CB 0.000 38.434 38.460 -0.044 0.000 1.050 80 F N 1.480 121.440 119.950 0.017 0.000 2.664 80 F HA 0.706 5.235 4.527 0.003 0.000 0.329 80 F C 0.116 175.929 175.800 0.021 0.000 1.090 80 F CA -1.330 56.680 58.000 0.016 0.000 0.978 80 F CB 2.426 41.432 39.000 0.010 0.000 1.378 80 F HN 0.790 nan 8.300 nan 0.000 0.495 81 Q N -0.861 119.067 119.800 0.213 0.000 2.212 81 Q HA 0.553 4.894 4.340 0.002 0.000 0.238 81 Q C -0.372 175.696 176.000 0.113 0.000 0.955 81 Q CA -0.756 55.127 55.803 0.133 0.000 0.906 81 Q CB 1.360 30.157 28.738 0.099 0.000 1.215 81 Q HN 0.650 nan 8.270 nan 0.000 0.478 82 S N 0.050 115.796 115.700 0.078 0.000 3.706 82 S HA -0.151 4.319 4.470 0.002 0.000 0.363 82 S C -0.312 174.309 174.600 0.035 0.000 0.999 82 S CA 0.616 58.843 58.200 0.046 0.000 1.143 82 S CB -1.521 61.702 63.200 0.038 0.000 0.902 82 S HN 0.610 nan 8.310 nan 0.000 0.476 83 M N 1.513 121.142 119.600 0.049 0.000 2.185 83 M HA 0.265 4.746 4.480 0.002 0.000 0.357 83 M C -2.259 174.045 176.300 0.007 0.000 1.260 83 M CA -1.789 53.531 55.300 0.035 0.000 1.124 83 M CB 0.342 32.983 32.600 0.068 0.000 1.600 83 M HN -0.076 nan 8.290 nan 0.000 0.467 84 P HA 0.111 nan 4.420 nan 0.000 0.271 84 P C -0.852 176.431 177.300 -0.028 0.000 1.216 84 P CA -0.249 62.837 63.100 -0.024 0.000 0.776 84 P CB 0.459 32.140 31.700 -0.032 0.000 0.881 85 A N 5.381 128.193 122.820 -0.013 0.000 2.546 85 A HA 0.275 4.596 4.320 0.002 0.000 0.243 85 A C -1.949 175.605 177.584 -0.050 0.000 1.063 85 A CA -0.802 51.227 52.037 -0.014 0.000 0.757 85 A CB -1.369 17.699 19.000 0.113 0.000 0.991 85 A HN 0.417 nan 8.150 nan 0.000 0.503 86 P HA 0.031 nan 4.420 nan 0.000 0.266 86 P C -0.402 176.983 177.300 0.141 0.000 1.195 86 P CA 0.278 63.326 63.100 -0.088 0.000 0.768 86 P CB 0.148 31.674 31.700 -0.291 0.000 0.838 87 Y N 4.622 124.923 120.300 0.002 0.000 2.597 87 Y HA 0.250 4.801 4.550 0.001 0.000 0.336 87 Y C -0.046 175.919 175.900 0.108 0.000 1.216 87 Y CA 0.332 58.397 58.100 -0.058 0.000 1.463 87 Y CB 0.309 38.722 38.460 -0.079 0.000 1.303 87 Y HN 0.426 nan 8.280 nan 0.000 0.576 88 W N 5.456 126.281 121.300 -0.792 0.000 3.083 88 W HA 0.601 5.262 4.660 0.001 0.000 0.333 88 W C -1.923 174.082 176.519 -0.857 0.000 1.217 88 W CA -0.990 55.987 57.345 -0.613 0.000 1.170 88 W CB 1.164 30.449 29.460 -0.291 0.000 1.437 88 W HN 0.715 nan 8.180 nan 0.000 0.557 89 E N 1.451 121.638 120.200 -0.021 0.000 2.372 89 E HA 0.774 5.125 4.350 0.002 0.000 0.279 89 E C -0.746 175.957 176.600 0.171 0.000 0.946 89 E CA -0.872 55.566 56.400 0.063 0.000 0.769 89 E CB 2.206 31.902 29.700 -0.006 0.000 1.230 89 E HN 0.867 nan 8.360 nan 0.000 0.442 90 G N 0.634 109.534 108.800 0.167 0.000 2.428 90 G HA2 0.397 4.358 3.960 0.002 0.000 0.304 90 G HA3 0.397 4.358 3.960 0.002 0.000 0.304 90 G C -1.257 173.678 174.900 0.058 0.000 1.303 90 G CA -0.687 44.462 45.100 0.082 0.000 0.825 90 G HN 0.411 nan 8.290 nan 0.000 0.484 91 T N 0.782 115.333 114.554 -0.005 0.000 2.771 91 T HA 0.666 5.017 4.350 0.002 0.000 0.291 91 T C 0.297 174.989 174.700 -0.013 0.000 0.954 91 T CA 0.574 62.654 62.100 -0.032 0.000 1.045 91 T CB 1.209 69.989 68.868 -0.146 0.000 0.917 91 T HN 1.174 nan 8.240 nan 0.000 0.484 92 A N 2.842 125.691 122.820 0.048 0.000 2.356 92 A HA 0.758 5.079 4.320 0.002 0.000 0.323 92 A C -0.421 177.251 177.584 0.146 0.000 1.119 92 A CA -0.738 51.349 52.037 0.083 0.000 0.790 92 A CB 1.189 20.238 19.000 0.082 0.000 1.273 92 A HN 0.651 nan 8.150 nan 0.000 0.452 93 V N 2.362 122.380 119.914 0.174 0.000 2.385 93 V HA 0.355 4.476 4.120 0.002 0.000 0.269 93 V C -0.344 175.806 176.094 0.094 0.000 1.043 93 V CA 0.280 62.700 62.300 0.199 0.000 0.906 93 V CB 0.179 32.141 31.823 0.232 0.000 0.995 93 V HN 0.600 nan 8.190 nan 0.000 0.467 94 I N 3.978 124.595 120.570 0.078 0.000 2.468 94 I HA 0.393 4.564 4.170 0.002 0.000 0.285 94 I C -0.362 175.769 176.117 0.022 0.000 1.039 94 I CA -0.657 60.671 61.300 0.046 0.000 1.074 94 I CB 1.835 39.869 38.000 0.056 0.000 1.228 94 I HN 0.537 nan 8.210 nan 0.000 0.436 95 D N 5.558 125.963 120.400 0.010 0.000 2.704 95 D HA -0.201 4.440 4.640 0.002 0.000 0.232 95 D C 1.205 177.493 176.300 -0.019 0.000 1.183 95 D CA 1.726 55.724 54.000 -0.004 0.000 0.647 95 D CB -0.784 40.016 40.800 -0.001 0.000 1.013 95 D HN 1.163 nan 8.370 nan 0.000 0.415 96 G N -0.293 108.495 108.800 -0.019 0.000 2.189 96 G HA2 -0.346 3.615 3.960 0.002 0.000 0.267 96 G HA3 -0.346 3.615 3.960 0.002 0.000 0.267 96 G C 0.122 174.948 174.900 -0.124 0.000 0.975 96 G CA 0.804 45.875 45.100 -0.048 0.000 0.644 96 G HN 0.538 nan 8.290 nan 0.000 0.537 97 E N -0.810 119.331 120.200 -0.099 0.000 2.277 97 E HA 0.617 4.968 4.350 0.002 0.000 0.266 97 E C -0.651 175.922 176.600 -0.044 0.000 0.901 97 E CA -1.149 55.146 56.400 -0.176 0.000 0.782 97 E CB 1.011 30.658 29.700 -0.088 0.000 1.228 97 E HN 0.028 nan 8.360 nan 0.000 0.424 98 F N 2.009 121.942 119.950 -0.028 0.000 2.467 98 F HA 0.305 4.833 4.527 0.002 0.000 0.362 98 F C 0.465 176.253 175.800 -0.021 0.000 1.090 98 F CA -0.491 57.480 58.000 -0.048 0.000 1.202 98 F CB 0.234 39.175 39.000 -0.098 0.000 1.113 98 F HN -0.025 nan 8.300 nan 0.000 0.541 99 K N 2.215 122.724 120.400 0.180 0.000 2.464 99 K HA 0.314 4.635 4.320 0.002 0.000 0.253 99 K C -0.452 176.198 176.600 0.085 0.000 0.933 99 K CA -0.924 55.426 56.287 0.104 0.000 0.801 99 K CB 2.259 34.806 32.500 0.078 0.000 1.271 99 K HN 0.392 nan 8.250 nan 0.000 0.430 100 E N 1.568 121.806 120.200 0.064 0.000 2.354 100 E HA 0.263 4.614 4.350 0.002 0.000 0.269 100 E C -0.518 176.122 176.600 0.068 0.000 1.036 100 E CA -0.519 55.916 56.400 0.059 0.000 0.876 100 E CB 0.748 30.474 29.700 0.044 0.000 1.009 100 E HN 0.301 nan 8.360 nan 0.000 0.416 101 L N 2.636 123.923 121.223 0.106 0.000 2.445 101 L HA 0.419 4.760 4.340 0.002 0.000 0.262 101 L C -1.110 175.849 176.870 0.148 0.000 0.974 101 L CA -0.439 54.492 54.840 0.152 0.000 0.822 101 L CB 1.502 43.725 42.059 0.275 0.000 1.339 101 L HN 0.536 nan 8.230 nan 0.000 0.409 102 K N 2.940 123.269 120.400 -0.118 0.000 2.512 102 K HA 0.411 4.732 4.320 0.002 0.000 0.263 102 K C 0.014 175.969 176.600 -1.075 0.000 0.966 102 K CA -0.876 55.061 56.287 -0.583 0.000 0.851 102 K CB 1.721 34.031 32.500 -0.316 0.000 1.395 102 K HN 0.448 nan 8.250 nan 0.000 0.440 103 L N 1.655 121.764 121.223 -1.856 0.000 2.042 103 L HA -0.173 4.168 4.340 0.002 0.000 0.210 103 L C 2.074 178.625 176.870 -0.531 0.000 1.076 103 L CA 2.887 56.809 54.840 -1.529 0.000 0.749 103 L CB -0.844 40.295 42.059 -1.534 0.000 0.893 103 L HN 1.015 nan 8.230 nan 0.000 0.432 104 T N -4.447 109.895 114.554 -0.353 0.000 3.007 104 T HA -0.123 4.228 4.350 0.002 0.000 0.270 104 T C 1.527 176.120 174.700 -0.178 0.000 1.107 104 T CA 0.898 62.905 62.100 -0.155 0.000 1.118 104 T CB -0.693 68.150 68.868 -0.042 0.000 0.889 104 T HN 0.336 nan 8.240 nan 0.000 0.506 105 D N 0.976 121.211 120.400 -0.276 0.000 2.221 105 D HA -0.076 4.565 4.640 0.002 0.000 0.204 105 D C 0.895 176.886 176.300 -0.515 0.000 0.982 105 D CA 1.076 54.840 54.000 -0.394 0.000 0.857 105 D CB -0.271 40.212 40.800 -0.528 0.000 0.934 105 D HN 0.586 nan 8.370 nan 0.000 0.475 106 Y N -0.115 120.106 120.300 -0.133 0.000 2.466 106 Y HA 0.146 4.697 4.550 0.002 0.000 0.272 106 Y C 0.871 176.733 175.900 -0.063 0.000 1.169 106 Y CA -0.588 57.468 58.100 -0.074 0.000 1.285 106 Y CB 0.044 38.464 38.460 -0.067 0.000 1.078 106 Y HN -0.286 nan 8.280 nan 0.000 0.523 107 R N 0.973 121.469 120.500 -0.007 0.000 2.538 107 R HA 0.261 4.602 4.340 0.002 0.000 0.282 107 R C 1.220 177.522 176.300 0.004 0.000 1.009 107 R CA 1.001 57.092 56.100 -0.015 0.000 1.063 107 R CB -0.280 29.994 30.300 -0.043 0.000 0.945 107 R HN 0.547 nan 8.270 nan 0.000 0.414 108 G N 2.643 111.453 108.800 0.018 0.000 2.195 108 G HA2 -0.251 3.710 3.960 0.002 0.000 0.246 108 G HA3 -0.251 3.710 3.960 0.002 0.000 0.246 108 G C -0.285 174.668 174.900 0.090 0.000 0.984 108 G CA 0.342 45.466 45.100 0.041 0.000 0.633 108 G HN 0.542 nan 8.290 nan 0.000 0.525 109 K N -0.492 119.979 120.400 0.119 0.000 2.328 109 K HA 0.581 4.902 4.320 0.002 0.000 0.246 109 K C -0.734 175.993 176.600 0.211 0.000 0.955 109 K CA -0.997 55.409 56.287 0.198 0.000 0.817 109 K CB 1.671 34.310 32.500 0.232 0.000 1.208 109 K HN 0.031 nan 8.250 nan 0.000 0.432 110 Y N 1.085 121.465 120.300 0.133 0.000 2.457 110 Y HA 0.170 4.721 4.550 0.001 0.000 0.341 110 Y C -0.032 175.940 175.900 0.119 0.000 1.240 110 Y CA 0.106 58.284 58.100 0.130 0.000 1.437 110 Y CB 0.531 39.087 38.460 0.160 0.000 1.328 110 Y HN 0.312 nan 8.280 nan 0.000 0.588 111 L N 2.831 124.159 121.223 0.175 0.000 2.438 111 L HA 0.542 4.883 4.340 0.002 0.000 0.270 111 L C -1.616 175.318 176.870 0.107 0.000 0.972 111 L CA -0.691 54.180 54.840 0.052 0.000 0.831 111 L CB 1.702 43.704 42.059 -0.096 0.000 1.273 111 L HN 0.304 nan 8.230 nan 0.000 0.405 112 V N 5.843 125.784 119.914 0.044 0.000 2.353 112 V HA 0.291 4.412 4.120 0.002 0.000 0.264 112 V C -0.531 175.588 176.094 0.041 0.000 1.049 112 V CA -0.162 62.153 62.300 0.026 0.000 0.896 112 V CB 0.478 32.193 31.823 -0.180 0.000 1.025 112 V HN 0.602 nan 8.190 nan 0.000 0.475 113 F N 8.722 128.654 119.950 -0.031 0.000 2.402 113 F HA 0.746 5.274 4.527 0.002 0.000 0.355 113 F C -0.603 175.184 175.800 -0.023 0.000 1.123 113 F CA -1.990 55.914 58.000 -0.161 0.000 1.021 113 F CB 1.000 39.915 39.000 -0.141 0.000 1.160 113 F HN 0.442 nan 8.300 nan 0.000 0.451 114 F N 4.929 124.463 119.950 -0.694 0.000 2.565 114 F HA 0.771 5.299 4.527 0.001 0.000 0.313 114 F C -2.077 173.338 175.800 -0.643 0.000 1.091 114 F CA -1.709 55.984 58.000 -0.512 0.000 0.915 114 F CB 0.940 39.757 39.000 -0.305 0.000 1.208 114 F HN 0.195 nan 8.300 nan 0.000 0.453 115 F N 2.947 122.778 119.950 -0.197 0.000 2.425 115 F HA 0.598 5.126 4.527 0.002 0.000 0.331 115 F C -0.532 175.338 175.800 0.117 0.000 1.085 115 F CA -0.883 56.981 58.000 -0.227 0.000 1.028 115 F CB 1.579 40.465 39.000 -0.189 0.000 1.177 115 F HN 0.611 nan 8.300 nan 0.000 0.487 116 Y N 0.799 121.191 120.300 0.153 0.000 2.524 116 Y HA 0.567 5.118 4.550 0.001 0.000 0.347 116 Y C -2.701 173.253 175.900 0.090 0.000 1.005 116 Y CA -3.178 55.019 58.100 0.162 0.000 1.025 116 Y CB 0.798 39.373 38.460 0.192 0.000 1.275 116 Y HN 0.220 nan 8.280 nan 0.000 0.460 117 P HA -0.150 nan 4.420 nan 0.000 0.212 117 P C -0.645 176.491 177.300 -0.273 0.000 1.174 117 P CA 1.913 64.928 63.100 -0.141 0.000 0.934 117 P CB 0.295 31.846 31.700 -0.249 0.000 0.791 118 L N -2.476 118.653 121.223 -0.156 0.000 2.549 118 L HA 0.284 4.625 4.340 0.002 0.000 0.259 118 L C -0.911 175.807 176.870 -0.253 0.000 0.934 118 L CA -1.117 53.593 54.840 -0.217 0.000 0.865 118 L CB 2.214 44.083 42.059 -0.317 0.000 1.352 118 L HN -0.235 nan 8.230 nan 0.000 0.410 119 D N 1.892 122.054 120.400 -0.397 0.000 2.423 119 D HA 0.239 4.880 4.640 0.002 0.000 0.238 119 D C 0.265 175.936 176.300 -1.048 0.000 1.142 119 D CA 0.619 53.850 54.000 -1.282 0.000 0.884 119 D CB 0.306 40.612 40.800 -0.823 0.000 1.199 119 D HN 0.386 nan 8.370 nan 0.000 0.438 120 F N -1.857 117.087 119.950 -1.676 0.000 3.018 120 F HA -0.285 4.243 4.527 0.001 0.000 0.287 120 F C 1.306 176.781 175.800 -0.541 0.000 0.813 120 F CA 0.923 58.481 58.000 -0.736 0.000 1.209 120 F CB -2.285 36.438 39.000 -0.460 0.000 1.321 120 F HN 0.419 nan 8.300 nan 0.000 0.477 121 T N -3.804 110.439 114.554 -0.519 0.000 2.766 121 T HA 0.748 5.099 4.350 0.002 0.000 0.245 121 T C 0.836 175.145 174.700 -0.652 0.000 1.045 121 T CA 0.341 61.836 62.100 -1.009 0.000 1.038 121 T CB 0.711 69.041 68.868 -0.897 0.000 2.089 121 T HN -0.123 nan 8.240 nan 0.000 0.546 122 F N -0.661 119.354 119.950 0.108 0.000 2.444 122 F HA 0.418 4.946 4.527 0.001 0.000 0.263 122 F C 2.596 178.455 175.800 0.099 0.000 0.912 122 F CA -0.299 57.761 58.000 0.101 0.000 1.122 122 F CB -0.884 38.157 39.000 0.068 0.000 1.246 122 F HN 0.217 nan 8.300 nan 0.000 0.752 123 V N -0.030 120.046 119.914 0.271 0.000 2.427 123 V HA -0.246 3.875 4.120 0.002 0.000 0.248 123 V C 2.314 178.490 176.094 0.137 0.000 1.051 123 V CA 1.615 64.016 62.300 0.168 0.000 1.048 123 V CB -0.951 30.957 31.823 0.143 0.000 0.666 123 V HN 0.567 nan 8.190 nan 0.000 0.456 124 C N 0.607 120.001 119.300 0.157 0.000 2.393 124 C HA -0.114 4.347 4.460 0.002 0.000 0.276 124 C C 0.796 175.836 174.990 0.084 0.000 1.215 124 C CA 1.573 60.684 59.018 0.156 0.000 1.743 124 C CB -2.293 25.601 27.740 0.257 0.000 2.044 124 C HN 0.505 nan 8.230 nan 0.000 0.464 125 P HA -0.128 nan 4.420 nan 0.000 0.216 125 P C 1.557 178.800 177.300 -0.095 0.000 1.150 125 P CA 2.910 65.966 63.100 -0.074 0.000 0.837 125 P CB -0.538 31.173 31.700 0.018 0.000 0.786 126 T N -2.300 112.250 114.554 -0.006 0.000 2.833 126 T HA -0.133 4.218 4.350 0.002 0.000 0.269 126 T C 1.764 176.444 174.700 -0.033 0.000 1.054 126 T CA 1.166 63.255 62.100 -0.019 0.000 1.135 126 T CB -0.803 68.072 68.868 0.012 0.000 0.869 126 T HN 0.213 nan 8.240 nan 0.000 0.466 127 E N 0.670 120.867 120.200 -0.006 0.000 2.076 127 E HA 0.086 4.437 4.350 0.002 0.000 0.190 127 E C 2.212 178.875 176.600 0.104 0.000 0.979 127 E CA 0.981 57.387 56.400 0.011 0.000 0.807 127 E CB -0.220 29.496 29.700 0.026 0.000 0.761 127 E HN 0.531 nan 8.360 nan 0.000 0.454 128 I N 1.092 121.699 120.570 0.062 0.000 2.179 128 I HA -0.268 3.903 4.170 0.002 0.000 0.242 128 I C 2.335 178.464 176.117 0.020 0.000 1.088 128 I CA 1.099 62.444 61.300 0.075 0.000 1.357 128 I CB -0.162 37.693 38.000 -0.241 0.000 1.051 128 I HN 0.083 nan 8.210 nan 0.000 0.409 129 I N 0.626 121.147 120.570 -0.081 0.000 2.286 129 I HA -0.291 3.880 4.170 0.002 0.000 0.248 129 I C 2.764 178.858 176.117 -0.037 0.000 1.115 129 I CA 1.283 62.536 61.300 -0.078 0.000 1.392 129 I CB -0.458 37.474 38.000 -0.113 0.000 1.065 129 I HN 0.195 nan 8.210 nan 0.000 0.418 130 A N 0.762 123.548 122.820 -0.057 0.000 1.877 130 A HA -0.204 4.117 4.320 0.002 0.000 0.216 130 A C 2.087 179.583 177.584 -0.147 0.000 1.186 130 A CA 1.586 53.543 52.037 -0.134 0.000 0.620 130 A CB -0.974 17.887 19.000 -0.231 0.000 0.822 130 A HN 0.313 nan 8.150 nan 0.000 0.443 131 F N 0.302 120.227 119.950 -0.042 0.000 2.146 131 F HA 0.002 4.530 4.527 0.001 0.000 0.298 131 F C 2.684 178.504 175.800 0.032 0.000 1.096 131 F CA 1.191 59.184 58.000 -0.011 0.000 1.275 131 F CB -0.883 38.068 39.000 -0.081 0.000 1.008 131 F HN 0.280 nan 8.300 nan 0.000 0.480 132 G N -0.560 108.349 108.800 0.183 0.000 2.418 132 G HA2 -0.235 3.726 3.960 0.002 0.000 0.217 132 G HA3 -0.235 3.726 3.960 0.002 0.000 0.217 132 G C 1.177 176.122 174.900 0.075 0.000 1.158 132 G CA 1.185 46.344 45.100 0.098 0.000 0.771 132 G HN 0.224 nan 8.290 nan 0.000 0.545 133 D N -0.120 120.306 120.400 0.044 0.000 2.347 133 D HA 0.051 4.692 4.640 0.002 0.000 0.215 133 D C 2.108 178.436 176.300 0.047 0.000 0.976 133 D CA 0.388 54.403 54.000 0.025 0.000 0.884 133 D CB 0.072 40.867 40.800 -0.008 0.000 0.915 133 D HN 0.276 nan 8.370 nan 0.000 0.526 134 R N 0.056 120.611 120.500 0.092 0.000 2.586 134 R HA 0.169 4.510 4.340 0.002 0.000 0.336 134 R C 1.278 177.734 176.300 0.261 0.000 1.060 134 R CA -0.213 55.962 56.100 0.126 0.000 1.079 134 R CB 0.361 30.717 30.300 0.094 0.000 1.317 134 R HN 0.012 nan 8.270 nan 0.000 0.568 135 L N 1.362 122.734 121.223 0.249 0.000 2.131 135 L HA -0.131 4.210 4.340 0.002 0.000 0.210 135 L C 1.716 178.764 176.870 0.297 0.000 1.092 135 L CA 1.935 56.966 54.840 0.319 0.000 0.759 135 L CB -0.022 42.152 42.059 0.192 0.000 0.903 135 L HN 0.061 nan 8.230 nan 0.000 0.435 136 E N -0.029 120.275 120.200 0.173 0.000 2.274 136 E HA -0.177 4.174 4.350 0.002 0.000 0.194 136 E C 2.006 178.657 176.600 0.085 0.000 0.996 136 E CA 0.792 57.265 56.400 0.121 0.000 0.840 136 E CB -0.090 29.654 29.700 0.073 0.000 0.772 136 E HN 0.670 nan 8.360 nan 0.000 0.491 137 E N -0.539 119.687 120.200 0.042 0.000 2.204 137 E HA -0.123 4.227 4.350 0.002 0.000 0.195 137 E C 1.504 177.969 176.600 -0.224 0.000 0.990 137 E CA 0.676 57.001 56.400 -0.125 0.000 0.821 137 E CB -0.105 29.445 29.700 -0.250 0.000 0.750 137 E HN 0.258 nan 8.360 nan 0.000 0.477 138 F N 0.321 120.330 119.950 0.098 0.000 2.188 138 F HA 0.086 4.613 4.527 0.001 0.000 0.289 138 F C 2.439 178.304 175.800 0.109 0.000 1.082 138 F CA 0.430 58.502 58.000 0.119 0.000 1.282 138 F CB -0.073 39.022 39.000 0.159 0.000 1.060 138 F HN -0.221 nan 8.300 nan 0.000 0.493 139 R N 0.334 121.008 120.500 0.291 0.000 2.120 139 R HA -0.136 4.205 4.340 0.002 0.000 0.234 139 R C 2.278 178.661 176.300 0.139 0.000 1.123 139 R CA 1.566 57.787 56.100 0.202 0.000 0.975 139 R CB -0.694 29.707 30.300 0.169 0.000 0.866 139 R HN 0.349 nan 8.270 nan 0.000 0.446 140 S N 0.978 116.741 115.700 0.105 0.000 2.507 140 S HA -0.064 4.407 4.470 0.002 0.000 0.235 140 S C 1.478 176.115 174.600 0.063 0.000 0.988 140 S CA 0.608 58.849 58.200 0.067 0.000 0.944 140 S CB -0.363 62.860 63.200 0.038 0.000 0.762 140 S HN 0.488 nan 8.310 nan 0.000 0.526 141 I N -2.061 118.555 120.570 0.078 0.000 3.399 141 I HA 0.520 4.691 4.170 0.002 0.000 0.345 141 I C 0.108 176.294 176.117 0.115 0.000 1.512 141 I CA -0.627 60.717 61.300 0.074 0.000 1.047 141 I CB -0.681 37.342 38.000 0.038 0.000 1.552 141 I HN 0.079 nan 8.210 nan 0.000 0.494 142 N N 1.282 120.064 118.700 0.135 0.000 2.725 142 N HA -0.170 4.571 4.740 0.002 0.000 0.249 142 N C -0.894 174.755 175.510 0.231 0.000 1.103 142 N CA 1.471 54.619 53.050 0.164 0.000 0.707 142 N CB -1.056 37.520 38.487 0.149 0.000 1.043 142 N HN 0.703 nan 8.380 nan 0.000 0.553 143 T N 0.361 115.070 114.554 0.257 0.000 2.848 143 T HA 0.430 4.781 4.350 0.002 0.000 0.285 143 T C -0.487 174.385 174.700 0.287 0.000 0.995 143 T CA -0.833 61.460 62.100 0.321 0.000 0.970 143 T CB 2.062 71.176 68.868 0.410 0.000 0.976 143 T HN 0.021 nan 8.240 nan 0.000 0.441 144 E N 1.430 121.763 120.200 0.222 0.000 2.243 144 E HA 0.715 5.066 4.350 0.002 0.000 0.260 144 E C -0.768 175.817 176.600 -0.026 0.000 0.985 144 E CA -0.854 55.633 56.400 0.144 0.000 0.858 144 E CB 2.218 32.066 29.700 0.246 0.000 1.210 144 E HN 0.311 nan 8.360 nan 0.000 0.411 145 V N 0.884 120.749 119.914 -0.081 0.000 2.638 145 V HA 0.412 4.533 4.120 0.002 0.000 0.306 145 V C -0.499 175.486 176.094 -0.182 0.000 1.052 145 V CA -0.827 61.362 62.300 -0.185 0.000 0.885 145 V CB 2.026 33.710 31.823 -0.232 0.000 0.999 145 V HN 0.346 nan 8.190 nan 0.000 0.424 146 V N 3.180 122.949 119.914 -0.242 0.000 2.638 146 V HA 0.869 4.990 4.120 0.002 0.000 0.306 146 V C 0.132 175.868 176.094 -0.596 0.000 1.052 146 V CA -0.460 61.676 62.300 -0.273 0.000 0.885 146 V CB 2.025 33.759 31.823 -0.148 0.000 0.999 146 V HN 1.053 nan 8.190 nan 0.000 0.424 147 A N 3.155 125.538 122.820 -0.728 0.000 2.325 147 A HA 0.848 5.169 4.320 0.002 0.000 0.333 147 A C -0.601 176.571 177.584 -0.686 0.000 1.155 147 A CA -0.457 50.917 52.037 -1.104 0.000 0.814 147 A CB 1.487 19.900 19.000 -0.979 0.000 1.206 147 A HN 1.088 nan 8.150 nan 0.000 0.482 148 C N 1.819 120.666 119.300 -0.756 0.000 2.686 148 C HA 0.882 5.343 4.460 0.002 0.000 0.318 148 C C -0.016 174.595 174.990 -0.632 0.000 1.160 148 C CA 0.354 58.972 59.018 -0.666 0.000 1.396 148 C CB 0.687 27.762 27.740 -1.108 0.000 1.924 148 C HN 1.551 nan 8.230 nan 0.000 0.471 149 S N 2.907 118.333 115.700 -0.457 0.000 2.685 149 S HA 0.555 5.026 4.470 0.002 0.000 0.282 149 S C 0.531 175.062 174.600 -0.116 0.000 1.159 149 S CA 0.077 58.008 58.200 -0.449 0.000 0.833 149 S CB 1.001 63.665 63.200 -0.894 0.000 1.151 149 S HN 1.922 nan 8.310 nan 0.000 0.485 150 V N -1.497 118.386 119.914 -0.053 0.000 3.444 150 V HA 0.169 4.290 4.120 0.002 0.000 0.271 150 V C 0.287 176.383 176.094 0.003 0.000 1.188 150 V CA 0.554 62.891 62.300 0.062 0.000 1.168 150 V CB -1.372 30.549 31.823 0.164 0.000 0.810 150 V HN 0.728 nan 8.190 nan 0.000 0.500 151 D N 2.299 122.648 120.400 -0.085 0.000 2.357 151 D HA 0.212 4.853 4.640 0.002 0.000 0.242 151 D C 0.702 176.797 176.300 -0.342 0.000 1.153 151 D CA 0.884 54.787 54.000 -0.162 0.000 0.918 151 D CB 1.559 42.275 40.800 -0.140 0.000 1.181 151 D HN 0.609 nan 8.370 nan 0.000 0.435 152 S N 0.525 116.079 115.700 -0.243 0.000 2.600 152 S HA -0.052 4.419 4.470 0.002 0.000 0.265 152 S C 1.328 175.645 174.600 -0.470 0.000 1.325 152 S CA -0.530 57.523 58.200 -0.246 0.000 1.002 152 S CB 1.333 64.546 63.200 0.023 0.000 0.921 152 S HN 0.492 nan 8.310 nan 0.000 0.554 153 Q N 1.020 120.508 119.800 -0.519 0.000 2.170 153 Q HA -0.161 4.180 4.340 0.002 0.000 0.203 153 Q C 1.528 177.324 176.000 -0.340 0.000 0.976 153 Q CA 1.595 57.062 55.803 -0.560 0.000 0.858 153 Q CB -0.873 27.233 28.738 -1.054 0.000 0.907 153 Q HN 0.784 nan 8.270 nan 0.000 0.433 154 F N 2.236 122.129 119.950 -0.095 0.000 2.134 154 F HA -0.095 4.433 4.527 0.001 0.000 0.299 154 F C 2.560 178.477 175.800 0.194 0.000 1.097 154 F CA 1.668 59.762 58.000 0.156 0.000 1.264 154 F CB -0.910 38.142 39.000 0.087 0.000 1.001 154 F HN 0.043 nan 8.300 nan 0.000 0.479 155 T N -1.673 113.049 114.554 0.279 0.000 2.812 155 T HA -0.146 4.205 4.350 0.002 0.000 0.264 155 T C 1.730 176.655 174.700 0.375 0.000 1.042 155 T CA 1.396 63.676 62.100 0.300 0.000 1.140 155 T CB -0.345 68.631 68.868 0.179 0.000 0.870 155 T HN 0.193 nan 8.240 nan 0.000 0.445 156 H N 0.820 120.026 119.070 0.227 0.000 2.319 156 H HA -0.030 4.527 4.556 0.001 0.000 0.297 156 H C 2.175 177.660 175.328 0.261 0.000 1.097 156 H CA 1.074 57.274 56.048 0.253 0.000 1.285 156 H CB -0.846 29.019 29.762 0.172 0.000 1.368 156 H HN 0.163 nan 8.280 nan 0.000 0.495 157 L N 0.636 122.102 121.223 0.405 0.000 2.056 157 L HA -0.020 4.321 4.340 0.002 0.000 0.207 157 L C 2.456 179.497 176.870 0.284 0.000 1.078 157 L CA 1.791 56.814 54.840 0.304 0.000 0.749 157 L CB -1.028 41.221 42.059 0.316 0.000 0.901 157 L HN 0.213 nan 8.230 nan 0.000 0.433 158 A N -1.402 121.635 122.820 0.361 0.000 1.940 158 A HA -0.281 4.040 4.320 0.002 0.000 0.219 158 A C 2.130 179.999 177.584 0.475 0.000 1.176 158 A CA 1.844 54.123 52.037 0.403 0.000 0.631 158 A CB -1.335 17.942 19.000 0.460 0.000 0.814 158 A HN 0.719 nan 8.150 nan 0.000 0.446 159 W N 0.437 121.800 121.300 0.106 0.000 2.409 159 W HA -0.014 4.647 4.660 0.001 0.000 0.299 159 W C 1.864 178.301 176.519 -0.138 0.000 1.203 159 W CA 0.934 58.096 57.345 -0.306 0.000 1.298 159 W CB -0.548 28.530 29.460 -0.638 0.000 1.127 159 W HN 0.307 nan 8.180 nan 0.000 0.528 160 I N 1.147 121.733 120.570 0.026 0.000 2.208 160 I HA -0.383 3.788 4.170 0.002 0.000 0.245 160 I C 1.563 177.667 176.117 -0.022 0.000 1.097 160 I CA 1.545 62.796 61.300 -0.081 0.000 1.363 160 I CB -0.705 37.285 38.000 -0.017 0.000 1.051 160 I HN -0.090 nan 8.210 nan 0.000 0.413 161 N N 0.422 119.166 118.700 0.073 0.000 2.515 161 N HA -0.009 4.732 4.740 0.002 0.000 0.191 161 N C -0.001 175.575 175.510 0.111 0.000 1.182 161 N CA 0.484 53.586 53.050 0.086 0.000 0.879 161 N CB -0.153 38.404 38.487 0.116 0.000 0.984 161 N HN 0.258 nan 8.380 nan 0.000 0.453 162 T N 2.331 116.958 114.554 0.122 0.000 2.795 162 T HA 0.326 4.677 4.350 0.002 0.000 0.282 162 T C -2.501 172.233 174.700 0.056 0.000 0.980 162 T CA -1.452 60.743 62.100 0.158 0.000 1.012 162 T CB 2.060 71.124 68.868 0.327 0.000 0.936 162 T HN -0.075 nan 8.240 nan 0.000 0.457 163 P HA 0.172 nan 4.420 nan 0.000 0.267 163 P C 0.876 178.179 177.300 0.005 0.000 1.200 163 P CA -0.289 62.824 63.100 0.022 0.000 0.772 163 P CB 0.660 32.383 31.700 0.038 0.000 0.855 164 R N 2.290 122.770 120.500 -0.033 0.000 2.117 164 R HA -0.187 4.154 4.340 0.002 0.000 0.243 164 R C 1.841 178.144 176.300 0.006 0.000 1.143 164 R CA 1.591 57.665 56.100 -0.043 0.000 0.968 164 R CB -0.331 29.935 30.300 -0.057 0.000 0.863 164 R HN 0.481 nan 8.270 nan 0.000 0.444 165 R N 0.501 121.013 120.500 0.021 0.000 2.285 165 R HA -0.084 4.257 4.340 0.002 0.000 0.213 165 R C 1.379 177.718 176.300 0.065 0.000 1.068 165 R CA 0.829 56.951 56.100 0.037 0.000 1.004 165 R CB 0.104 30.422 30.300 0.031 0.000 0.873 165 R HN 0.381 nan 8.270 nan 0.000 0.467 166 Q N -0.804 119.047 119.800 0.086 0.000 2.198 166 Q HA 0.173 4.514 4.340 0.002 0.000 0.209 166 Q C 0.483 176.594 176.000 0.185 0.000 0.848 166 Q CA 0.348 56.229 55.803 0.130 0.000 0.974 166 Q CB 1.522 30.346 28.738 0.143 0.000 1.115 166 Q HN 0.447 nan 8.270 nan 0.000 0.494 167 G N 0.626 109.519 108.800 0.154 0.000 2.141 167 G HA2 -0.234 3.727 3.960 0.002 0.000 0.242 167 G HA3 -0.234 3.727 3.960 0.002 0.000 0.242 167 G C 0.369 175.401 174.900 0.220 0.000 0.982 167 G CA -0.219 45.004 45.100 0.204 0.000 0.662 167 G HN 0.512 nan 8.290 nan 0.000 0.527 168 G N -1.220 107.622 108.800 0.070 0.000 2.543 168 G HA2 0.611 4.572 3.960 0.002 0.000 0.290 168 G HA3 0.611 4.572 3.960 0.002 0.000 0.290 168 G C 1.115 175.720 174.900 -0.491 0.000 1.310 168 G CA -0.297 44.689 45.100 -0.190 0.000 1.025 168 G HN 0.464 nan 8.290 nan 0.000 0.502 169 L N 0.124 120.920 121.223 -0.711 0.000 2.408 169 L HA 0.286 4.626 4.340 0.002 0.000 0.215 169 L C 1.728 178.410 176.870 -0.312 0.000 1.081 169 L CA 0.684 55.161 54.840 -0.604 0.000 0.840 169 L CB -0.836 40.761 42.059 -0.771 0.000 1.002 169 L HN 0.948 nan 8.230 nan 0.000 0.468 170 G N 0.594 109.261 108.800 -0.223 0.000 2.752 170 G HA2 -0.222 3.739 3.960 0.002 0.000 0.234 170 G HA3 -0.222 3.739 3.960 0.002 0.000 0.234 170 G C -2.589 172.237 174.900 -0.122 0.000 1.367 170 G CA -0.989 44.035 45.100 -0.126 0.000 0.879 170 G HN 0.055 nan 8.290 nan 0.000 0.563 171 P HA 0.440 nan 4.420 nan 0.000 0.264 171 P C -0.200 177.053 177.300 -0.079 0.000 1.183 171 P CA 0.247 63.309 63.100 -0.064 0.000 0.763 171 P CB 0.743 32.420 31.700 -0.039 0.000 0.807 172 I N 2.618 123.142 120.570 -0.075 0.000 2.686 172 I HA 0.300 4.471 4.170 0.002 0.000 0.295 172 I C 0.564 176.655 176.117 -0.043 0.000 1.114 172 I CA -0.616 60.637 61.300 -0.080 0.000 1.038 172 I CB 2.043 39.959 38.000 -0.139 0.000 1.238 172 I HN 0.180 nan 8.210 nan 0.000 0.420 173 R N 5.571 126.059 120.500 -0.020 0.000 2.362 173 R HA 0.414 4.755 4.340 0.002 0.000 0.227 173 R C -0.227 176.081 176.300 0.014 0.000 0.905 173 R CA 0.077 56.181 56.100 0.007 0.000 1.067 173 R CB 0.079 30.395 30.300 0.026 0.000 1.078 173 R HN 0.453 nan 8.270 nan 0.000 0.516 174 I N 2.963 123.526 120.570 -0.011 0.000 2.342 174 I HA 0.195 4.366 4.170 0.002 0.000 0.291 174 I C -2.175 173.909 176.117 -0.055 0.000 1.010 174 I CA -2.448 58.835 61.300 -0.028 0.000 1.308 174 I CB 1.318 39.290 38.000 -0.048 0.000 1.400 174 I HN -0.308 nan 8.210 nan 0.000 0.488 175 P HA 0.110 nan 4.420 nan 0.000 0.268 175 P C -0.931 176.296 177.300 -0.121 0.000 1.204 175 P CA 0.028 63.112 63.100 -0.026 0.000 0.768 175 P CB 0.383 32.115 31.700 0.053 0.000 0.842 176 L N 3.761 124.910 121.223 -0.123 0.000 2.277 176 L HA 0.325 4.666 4.340 0.002 0.000 0.284 176 L C 0.133 176.942 176.870 -0.101 0.000 1.028 176 L CA -1.016 53.675 54.840 -0.249 0.000 0.835 176 L CB 0.751 42.527 42.059 -0.472 0.000 1.215 176 L HN 0.264 nan 8.230 nan 0.000 0.425 177 L N 2.849 123.989 121.223 -0.139 0.000 2.349 177 L HA 0.291 4.632 4.340 0.002 0.000 0.275 177 L C 0.423 177.340 176.870 0.077 0.000 1.115 177 L CA 0.646 55.436 54.840 -0.084 0.000 0.820 177 L CB 1.635 43.508 42.059 -0.309 0.000 1.135 177 L HN 0.527 nan 8.230 nan 0.000 0.445 178 S N 2.697 118.427 115.700 0.051 0.000 2.480 178 S HA 0.319 4.790 4.470 0.002 0.000 0.286 178 S C -0.298 174.267 174.600 -0.057 0.000 1.180 178 S CA -0.548 57.630 58.200 -0.038 0.000 1.075 178 S CB 0.507 63.593 63.200 -0.189 0.000 0.996 178 S HN 0.716 nan 8.310 nan 0.000 0.487 179 D N 4.706 125.086 120.400 -0.034 0.000 3.010 179 D HA 0.268 4.909 4.640 0.002 0.000 0.347 179 D C 1.246 177.574 176.300 0.046 0.000 1.340 179 D CA -0.225 53.784 54.000 0.015 0.000 0.858 179 D CB -0.274 40.567 40.800 0.069 0.000 1.111 179 D HN 0.559 nan 8.370 nan 0.000 0.482 180 L N -0.088 121.118 121.223 -0.028 0.000 2.081 180 L HA -0.187 4.154 4.340 0.002 0.000 0.212 180 L C 2.403 179.149 176.870 -0.206 0.000 1.080 180 L CA 1.898 56.697 54.840 -0.068 0.000 0.754 180 L CB -0.519 41.488 42.059 -0.086 0.000 0.893 180 L HN 0.383 nan 8.230 nan 0.000 0.433 181 T N -4.976 109.480 114.554 -0.164 0.000 3.055 181 T HA -0.125 4.226 4.350 0.002 0.000 0.265 181 T C 0.827 175.360 174.700 -0.278 0.000 1.111 181 T CA 0.954 62.907 62.100 -0.245 0.000 1.118 181 T CB -0.341 68.457 68.868 -0.116 0.000 0.909 181 T HN 0.629 nan 8.240 nan 0.000 0.501 182 H N -1.297 117.683 119.070 -0.150 0.000 3.642 182 H HA -0.201 4.357 4.556 0.002 0.000 0.185 182 H C 1.440 176.643 175.328 -0.207 0.000 0.992 182 H CA 0.571 56.452 56.048 -0.278 0.000 1.216 182 H CB -1.530 27.836 29.762 -0.661 0.000 1.055 182 H HN 0.355 nan 8.280 nan 0.000 0.351 183 Q N 1.378 121.181 119.800 0.004 0.000 2.084 183 Q HA -0.022 4.319 4.340 0.002 0.000 0.202 183 Q C 2.090 178.150 176.000 0.099 0.000 0.978 183 Q CA 2.116 57.936 55.803 0.029 0.000 0.844 183 Q CB -0.101 28.661 28.738 0.040 0.000 0.898 183 Q HN 0.724 nan 8.270 nan 0.000 0.426 184 I N -0.611 120.044 120.570 0.142 0.000 2.202 184 I HA -0.271 3.900 4.170 0.002 0.000 0.242 184 I C 2.173 178.463 176.117 0.290 0.000 1.091 184 I CA 1.202 62.657 61.300 0.259 0.000 1.368 184 I CB -0.368 37.755 38.000 0.206 0.000 1.058 184 I HN 0.071 nan 8.210 nan 0.000 0.410 185 S N 0.652 116.436 115.700 0.140 0.000 2.370 185 S HA -0.199 4.271 4.470 0.002 0.000 0.226 185 S C 1.972 176.537 174.600 -0.058 0.000 1.033 185 S CA 1.420 59.540 58.200 -0.133 0.000 1.011 185 S CB -0.218 62.946 63.200 -0.060 0.000 0.852 185 S HN 0.376 nan 8.310 nan 0.000 0.457 186 K N 0.764 121.164 120.400 -0.001 0.000 2.097 186 K HA -0.057 4.264 4.320 0.002 0.000 0.205 186 K C 1.597 178.227 176.600 0.049 0.000 1.050 186 K CA 1.277 57.578 56.287 0.024 0.000 0.938 186 K CB -0.203 32.283 32.500 -0.024 0.000 0.718 186 K HN 0.182 nan 8.250 nan 0.000 0.442 187 D N -0.053 120.403 120.400 0.094 0.000 2.218 187 D HA -0.146 4.495 4.640 0.002 0.000 0.204 187 D C 1.179 177.470 176.300 -0.014 0.000 0.976 187 D CA 1.239 55.288 54.000 0.083 0.000 0.853 187 D CB -0.028 40.877 40.800 0.176 0.000 0.939 187 D HN 0.228 nan 8.370 nan 0.000 0.481 188 Y N -0.392 119.871 120.300 -0.060 0.000 2.466 188 Y HA 0.273 4.824 4.550 0.001 0.000 0.272 188 Y C 1.738 177.593 175.900 -0.075 0.000 1.169 188 Y CA 0.285 58.283 58.100 -0.169 0.000 1.285 188 Y CB 0.402 38.644 38.460 -0.364 0.000 1.078 188 Y HN -0.008 nan 8.280 nan 0.000 0.523 189 G N 0.532 109.358 108.800 0.042 0.000 2.198 189 G HA2 -0.292 3.669 3.960 0.002 0.000 0.260 189 G HA3 -0.292 3.669 3.960 0.002 0.000 0.260 189 G C 0.732 175.661 174.900 0.047 0.000 1.025 189 G CA 0.713 45.847 45.100 0.057 0.000 0.769 189 G HN 0.597 nan 8.290 nan 0.000 0.507 190 V N -3.672 116.217 119.914 -0.041 0.000 3.528 190 V HA 0.550 4.670 4.120 0.002 0.000 0.294 190 V C 0.862 176.892 176.094 -0.106 0.000 1.404 190 V CA -0.149 62.090 62.300 -0.103 0.000 1.065 190 V CB -0.308 31.353 31.823 -0.269 0.000 0.904 190 V HN 0.547 nan 8.190 nan 0.000 0.435 191 Y N 2.054 122.240 120.300 -0.189 0.000 2.377 191 Y HA 0.596 5.148 4.550 0.002 0.000 0.330 191 Y C -0.022 175.781 175.900 -0.162 0.000 1.108 191 Y CA -1.134 56.850 58.100 -0.193 0.000 1.308 191 Y CB 0.843 39.200 38.460 -0.171 0.000 1.216 191 Y HN 0.211 nan 8.280 nan 0.000 0.518 192 L N 7.200 127.902 121.223 -0.868 0.000 2.259 192 L HA 0.228 4.569 4.340 0.002 0.000 0.288 192 L C 1.104 177.403 176.870 -0.952 0.000 1.051 192 L CA -0.462 53.956 54.840 -0.705 0.000 0.824 192 L CB 1.114 42.829 42.059 -0.574 0.000 1.206 192 L HN 0.703 nan 8.230 nan 0.000 0.429 193 E N 1.864 121.743 120.200 -0.536 0.000 2.153 193 E HA -0.202 4.149 4.350 0.002 0.000 0.194 193 E C 1.261 177.720 176.600 -0.235 0.000 0.988 193 E CA 1.394 57.620 56.400 -0.290 0.000 0.811 193 E CB 0.162 29.831 29.700 -0.051 0.000 0.746 193 E HN 0.776 nan 8.360 nan 0.000 0.466 194 D N -0.616 119.640 120.400 -0.239 0.000 2.277 194 D HA -0.017 4.624 4.640 0.002 0.000 0.208 194 D C 1.485 177.665 176.300 -0.201 0.000 0.962 194 D CA 0.601 54.502 54.000 -0.166 0.000 0.865 194 D CB -0.120 40.606 40.800 -0.124 0.000 0.939 194 D HN -0.087 nan 8.370 nan 0.000 0.510 195 S N -1.200 114.285 115.700 -0.357 0.000 2.514 195 S HA 0.390 4.861 4.470 0.002 0.000 0.223 195 S C 1.628 176.003 174.600 -0.375 0.000 1.046 195 S CA 0.229 58.181 58.200 -0.412 0.000 0.914 195 S CB 0.854 63.615 63.200 -0.732 0.000 0.807 195 S HN 0.580 nan 8.310 nan 0.000 0.497 196 G N 2.220 110.748 108.800 -0.453 0.000 2.136 196 G HA2 -0.224 3.737 3.960 0.002 0.000 0.242 196 G HA3 -0.224 3.737 3.960 0.002 0.000 0.242 196 G C -0.122 174.694 174.900 -0.140 0.000 0.989 196 G CA 0.685 45.678 45.100 -0.178 0.000 0.682 196 G HN 0.845 nan 8.290 nan 0.000 0.522 197 H N -2.531 116.354 119.070 -0.308 0.000 2.933 197 H HA 0.810 5.367 4.556 0.002 0.000 0.310 197 H C 0.159 175.344 175.328 -0.238 0.000 1.351 197 H CA -0.169 55.768 56.048 -0.184 0.000 1.137 197 H CB 0.349 30.046 29.762 -0.109 0.000 1.853 197 H HN 0.562 nan 8.280 nan 0.000 0.539 198 T N -0.154 114.477 114.554 0.129 0.000 2.874 198 T HA 0.489 4.840 4.350 0.002 0.000 0.281 198 T C 0.389 175.168 174.700 0.131 0.000 0.994 198 T CA -0.592 61.526 62.100 0.030 0.000 1.015 198 T CB 0.636 69.495 68.868 -0.015 0.000 1.028 198 T HN 0.688 nan 8.240 nan 0.000 0.523 199 L N -0.465 120.777 121.223 0.032 0.000 2.543 199 L HA 0.539 4.880 4.340 0.002 0.000 0.231 199 L C 0.651 177.591 176.870 0.116 0.000 1.194 199 L CA -0.944 53.941 54.840 0.075 0.000 0.823 199 L CB -0.441 41.634 42.059 0.028 0.000 1.374 199 L HN 0.615 nan 8.230 nan 0.000 0.507 200 R N 0.253 120.825 120.500 0.119 0.000 2.891 200 R HA 0.460 4.801 4.340 0.002 0.000 0.248 200 R C -0.231 176.141 176.300 0.119 0.000 1.439 200 R CA 0.111 56.303 56.100 0.153 0.000 1.288 200 R CB -0.335 30.040 30.300 0.126 0.000 1.212 200 R HN 0.883 nan 8.270 nan 0.000 0.605 201 G N 2.600 111.504 108.800 0.173 0.000 2.370 201 G HA2 0.456 4.417 3.960 0.002 0.000 0.317 201 G HA3 0.456 4.417 3.960 0.002 0.000 0.317 201 G C -1.055 173.926 174.900 0.135 0.000 1.162 201 G CA -0.518 44.642 45.100 0.100 0.000 0.922 201 G HN 0.394 nan 8.290 nan 0.000 0.454 202 L N 2.098 123.211 121.223 -0.183 0.000 2.365 202 L HA 0.866 5.207 4.340 0.002 0.000 0.273 202 L C -1.494 175.131 176.870 -0.409 0.000 1.000 202 L CA -1.051 53.736 54.840 -0.090 0.000 0.819 202 L CB 1.658 43.697 42.059 -0.033 0.000 1.284 202 L HN 0.410 nan 8.230 nan 0.000 0.418 203 F N 5.015 125.080 119.950 0.191 0.000 2.518 203 F HA 0.516 5.044 4.527 0.002 0.000 0.323 203 F C -0.240 175.681 175.800 0.202 0.000 1.129 203 F CA -0.499 57.650 58.000 0.249 0.000 0.920 203 F CB 1.835 41.093 39.000 0.430 0.000 1.160 203 F HN 0.180 nan 8.300 nan 0.000 0.440 204 I N 5.104 125.841 120.570 0.278 0.000 2.312 204 I HA 0.422 4.593 4.170 0.002 0.000 0.290 204 I C -0.633 175.560 176.117 0.127 0.000 1.008 204 I CA -0.393 61.037 61.300 0.218 0.000 1.226 204 I CB 1.128 39.256 38.000 0.214 0.000 1.371 204 I HN 0.456 nan 8.210 nan 0.000 0.468 205 I N 5.709 126.333 120.570 0.089 0.000 2.406 205 I HA 0.219 4.390 4.170 0.002 0.000 0.290 205 I C -0.192 175.709 176.117 -0.361 0.000 0.999 205 I CA -0.783 60.487 61.300 -0.050 0.000 1.124 205 I CB 1.665 39.694 38.000 0.049 0.000 1.289 205 I HN 0.572 nan 8.210 nan 0.000 0.441 206 D N 4.350 124.395 120.400 -0.592 0.000 2.414 206 D HA -0.021 4.620 4.640 0.002 0.000 0.251 206 D C 0.828 176.767 176.300 -0.601 0.000 1.252 206 D CA -0.398 52.877 54.000 -1.208 0.000 0.999 206 D CB 0.501 40.806 40.800 -0.824 0.000 1.093 206 D HN 0.630 nan 8.370 nan 0.000 0.515 207 D N -0.594 119.540 120.400 -0.444 0.000 2.309 207 D HA -0.202 4.439 4.640 0.002 0.000 0.212 207 D C 0.776 177.032 176.300 -0.074 0.000 0.968 207 D CA 0.835 54.773 54.000 -0.103 0.000 0.882 207 D CB -0.176 40.658 40.800 0.056 0.000 0.918 207 D HN 0.446 nan 8.370 nan 0.000 0.503 208 K N -0.353 119.985 120.400 -0.103 0.000 2.417 208 K HA 0.256 4.577 4.320 0.002 0.000 0.196 208 K C 1.060 177.615 176.600 -0.076 0.000 1.023 208 K CA 0.389 56.635 56.287 -0.069 0.000 1.122 208 K CB 0.625 33.095 32.500 -0.051 0.000 0.850 208 K HN 0.238 nan 8.250 nan 0.000 0.521 209 G N 1.622 110.362 108.800 -0.099 0.000 2.143 209 G HA2 -0.205 3.756 3.960 0.002 0.000 0.249 209 G HA3 -0.205 3.756 3.960 0.002 0.000 0.249 209 G C 0.020 174.880 174.900 -0.066 0.000 0.981 209 G CA -0.310 44.743 45.100 -0.077 0.000 0.665 209 G HN 0.142 nan 8.290 nan 0.000 0.528 210 I N 0.891 121.406 120.570 -0.092 0.000 2.385 210 I HA 0.395 4.566 4.170 0.002 0.000 0.294 210 I C 1.122 177.196 176.117 -0.072 0.000 0.988 210 I CA -1.322 59.938 61.300 -0.067 0.000 1.265 210 I CB 1.300 39.263 38.000 -0.062 0.000 1.388 210 I HN -0.008 nan 8.210 nan 0.000 0.480 211 L N 6.839 128.053 121.223 -0.014 0.000 2.418 211 L HA 0.157 4.498 4.340 0.002 0.000 0.274 211 L C 1.295 178.136 176.870 -0.047 0.000 1.135 211 L CA -0.100 54.760 54.840 0.032 0.000 0.870 211 L CB 0.424 42.549 42.059 0.110 0.000 1.154 211 L HN 0.528 nan 8.230 nan 0.000 0.462 212 R N 1.297 121.704 120.500 -0.155 0.000 2.250 212 R HA 0.255 4.596 4.340 0.002 0.000 0.194 212 R C 0.066 176.173 176.300 -0.321 0.000 0.927 212 R CA 0.223 56.058 56.100 -0.441 0.000 1.052 212 R CB 0.370 30.047 30.300 -1.037 0.000 1.055 212 R HN 0.531 nan 8.270 nan 0.000 0.537 213 Q N 0.384 120.133 119.800 -0.085 0.000 2.320 213 Q HA 0.451 4.792 4.340 0.002 0.000 0.272 213 Q C -1.572 174.473 176.000 0.074 0.000 1.023 213 Q CA -0.398 55.445 55.803 0.067 0.000 0.855 213 Q CB 2.541 31.385 28.738 0.177 0.000 1.367 213 Q HN 0.059 nan 8.270 nan 0.000 0.406 214 I N 1.890 122.476 120.570 0.028 0.000 2.466 214 I HA 0.414 4.585 4.170 0.002 0.000 0.289 214 I C -0.527 175.511 176.117 -0.131 0.000 1.026 214 I CA -0.551 60.660 61.300 -0.150 0.000 1.078 214 I CB 2.459 40.420 38.000 -0.066 0.000 1.249 214 I HN 0.374 nan 8.210 nan 0.000 0.429 215 T N 7.244 121.664 114.554 -0.224 0.000 2.847 215 T HA 0.567 4.918 4.350 0.002 0.000 0.291 215 T C -0.446 174.172 174.700 -0.137 0.000 0.998 215 T CA -0.433 61.601 62.100 -0.110 0.000 0.967 215 T CB 0.889 69.733 68.868 -0.041 0.000 0.954 215 T HN 0.272 nan 8.240 nan 0.000 0.441 216 L N 3.977 125.156 121.223 -0.073 0.000 2.319 216 L HA 0.558 4.899 4.340 0.002 0.000 0.281 216 L C -0.385 176.484 176.870 -0.001 0.000 1.005 216 L CA -1.041 53.776 54.840 -0.039 0.000 0.828 216 L CB 1.183 43.229 42.059 -0.023 0.000 1.227 216 L HN 0.426 nan 8.230 nan 0.000 0.415 217 N N 1.392 120.103 118.700 0.017 0.000 2.399 217 N HA 0.232 4.973 4.740 0.002 0.000 0.295 217 N C -0.532 175.002 175.510 0.040 0.000 1.048 217 N CA -0.578 52.490 53.050 0.030 0.000 0.886 217 N CB 1.504 40.014 38.487 0.038 0.000 1.185 217 N HN 0.478 nan 8.380 nan 0.000 0.487 218 D N 0.632 121.054 120.400 0.035 0.000 2.362 218 D HA 0.022 4.663 4.640 0.002 0.000 0.238 218 D C 1.424 177.760 176.300 0.059 0.000 1.212 218 D CA -0.009 54.016 54.000 0.041 0.000 0.902 218 D CB 0.786 41.605 40.800 0.031 0.000 1.180 218 D HN 0.370 nan 8.370 nan 0.000 0.445 219 L N 1.845 123.112 121.223 0.073 0.000 2.043 219 L HA -0.112 4.229 4.340 0.002 0.000 0.212 219 L C -0.523 176.404 176.870 0.095 0.000 1.075 219 L CA 0.929 55.827 54.840 0.097 0.000 0.752 219 L CB -1.614 40.515 42.059 0.116 0.000 0.891 219 L HN 0.519 nan 8.230 nan 0.000 0.432 220 P HA 0.040 nan 4.420 nan 0.000 0.245 220 P C -0.005 177.332 177.300 0.060 0.000 1.212 220 P CA 0.731 63.873 63.100 0.070 0.000 0.774 220 P CB 0.312 32.041 31.700 0.048 0.000 0.999 221 V N 0.270 120.218 119.914 0.056 0.000 2.483 221 V HA 0.562 4.683 4.120 0.002 0.000 0.297 221 V C 0.852 176.974 176.094 0.046 0.000 1.027 221 V CA -0.848 61.478 62.300 0.043 0.000 0.855 221 V CB 1.470 33.312 31.823 0.031 0.000 0.995 221 V HN 0.041 nan 8.190 nan 0.000 0.424 222 G N 4.046 112.870 108.800 0.039 0.000 2.606 222 G HA2 0.461 4.422 3.960 0.002 0.000 0.252 222 G HA3 0.461 4.422 3.960 0.002 0.000 0.252 222 G C -0.038 174.868 174.900 0.011 0.000 1.206 222 G CA -0.406 44.712 45.100 0.031 0.000 0.861 222 G HN 0.659 nan 8.290 nan 0.000 0.561 223 R N -0.820 119.680 120.500 0.001 0.000 2.517 223 R HA 0.545 4.886 4.340 0.002 0.000 0.250 223 R C 0.104 176.379 176.300 -0.042 0.000 1.213 223 R CA -0.378 55.720 56.100 -0.003 0.000 1.146 223 R CB 0.847 31.153 30.300 0.010 0.000 1.279 223 R HN 0.485 nan 8.270 nan 0.000 0.597 224 S N -0.594 115.085 115.700 -0.035 0.000 2.519 224 S HA 0.194 4.665 4.470 0.002 0.000 0.309 224 S C 0.813 175.334 174.600 -0.131 0.000 1.100 224 S CA -0.846 57.304 58.200 -0.083 0.000 1.059 224 S CB 1.573 64.754 63.200 -0.031 0.000 1.008 224 S HN 0.360 nan 8.310 nan 0.000 0.478 225 V N 4.365 124.088 119.914 -0.318 0.000 2.427 225 V HA -0.074 4.047 4.120 0.002 0.000 0.248 225 V C 2.041 178.106 176.094 -0.049 0.000 1.051 225 V CA 1.821 63.895 62.300 -0.376 0.000 1.048 225 V CB -0.624 30.863 31.823 -0.559 0.000 0.666 225 V HN 0.780 nan 8.190 nan 0.000 0.456 226 D N -0.006 120.353 120.400 -0.068 0.000 2.104 226 D HA -0.206 4.435 4.640 0.002 0.000 0.194 226 D C 2.216 178.529 176.300 0.021 0.000 0.994 226 D CA 1.755 55.735 54.000 -0.033 0.000 0.830 226 D CB -0.132 40.640 40.800 -0.046 0.000 0.959 226 D HN 0.507 nan 8.370 nan 0.000 0.452 227 E N 0.111 120.334 120.200 0.037 0.000 2.106 227 E HA -0.102 4.249 4.350 0.002 0.000 0.192 227 E C 1.876 178.566 176.600 0.149 0.000 0.984 227 E CA 1.444 57.890 56.400 0.078 0.000 0.806 227 E CB -0.357 29.381 29.700 0.064 0.000 0.750 227 E HN 0.125 nan 8.360 nan 0.000 0.458 228 T N 1.221 115.898 114.554 0.205 0.000 2.684 228 T HA -0.170 4.181 4.350 0.002 0.000 0.267 228 T C 1.703 176.645 174.700 0.403 0.000 1.036 228 T CA 1.313 63.620 62.100 0.345 0.000 1.148 228 T CB -0.433 68.735 68.868 0.501 0.000 0.863 228 T HN 0.145 nan 8.240 nan 0.000 0.436 229 L N 1.377 122.792 121.223 0.319 0.000 2.012 229 L HA -0.015 4.326 4.340 0.002 0.000 0.210 229 L C 2.546 179.482 176.870 0.110 0.000 1.073 229 L CA 1.772 56.671 54.840 0.097 0.000 0.748 229 L CB -0.578 41.382 42.059 -0.164 0.000 0.891 229 L HN 0.080 nan 8.230 nan 0.000 0.431 230 R N -0.728 119.839 120.500 0.112 0.000 2.083 230 R HA -0.174 4.167 4.340 0.002 0.000 0.237 230 R C 2.319 178.745 176.300 0.209 0.000 1.137 230 R CA 2.007 58.191 56.100 0.141 0.000 0.951 230 R CB -0.394 29.968 30.300 0.103 0.000 0.851 230 R HN 0.450 nan 8.270 nan 0.000 0.434 231 L N 0.056 121.406 121.223 0.211 0.000 2.017 231 L HA -0.185 4.156 4.340 0.002 0.000 0.208 231 L C 2.500 179.571 176.870 0.336 0.000 1.073 231 L CA 1.076 56.067 54.840 0.251 0.000 0.745 231 L CB -0.435 41.823 42.059 0.331 0.000 0.894 231 L HN 0.075 nan 8.230 nan 0.000 0.432 232 V N -0.422 119.687 119.914 0.324 0.000 2.287 232 V HA -0.350 3.771 4.120 0.002 0.000 0.248 232 V C 2.489 178.631 176.094 0.080 0.000 1.053 232 V CA 1.862 64.296 62.300 0.224 0.000 1.027 232 V CB -0.635 31.338 31.823 0.250 0.000 0.646 232 V HN 0.495 nan 8.190 nan 0.000 0.447 233 Q N -0.285 119.598 119.800 0.138 0.000 2.077 233 Q HA -0.239 4.102 4.340 0.002 0.000 0.206 233 Q C 2.421 178.518 176.000 0.163 0.000 0.989 233 Q CA 2.068 57.989 55.803 0.196 0.000 0.853 233 Q CB -0.465 28.453 28.738 0.300 0.000 0.907 233 Q HN 0.692 nan 8.270 nan 0.000 0.418 234 A N 0.207 123.055 122.820 0.046 0.000 1.873 234 A HA -0.165 4.156 4.320 0.002 0.000 0.215 234 A C 1.793 179.150 177.584 -0.379 0.000 1.186 234 A CA 1.201 52.944 52.037 -0.490 0.000 0.616 234 A CB -0.769 17.947 19.000 -0.474 0.000 0.823 234 A HN 0.304 nan 8.150 nan 0.000 0.442 235 F N 0.351 120.273 119.950 -0.047 0.000 2.134 235 F HA -0.196 4.331 4.527 0.001 0.000 0.299 235 F C 2.764 178.563 175.800 -0.000 0.000 1.097 235 F CA 1.829 59.848 58.000 0.030 0.000 1.264 235 F CB -0.599 38.518 39.000 0.194 0.000 1.001 235 F HN 0.304 nan 8.300 nan 0.000 0.479 236 Q N -1.457 118.356 119.800 0.021 0.000 2.124 236 Q HA -0.254 4.087 4.340 0.002 0.000 0.202 236 Q C 2.092 178.127 176.000 0.059 0.000 0.977 236 Q CA 1.824 57.612 55.803 -0.025 0.000 0.850 236 Q CB -0.549 28.117 28.738 -0.120 0.000 0.901 236 Q HN 0.526 nan 8.270 nan 0.000 0.429 237 Y N 0.766 121.038 120.300 -0.047 0.000 2.163 237 Y HA -0.233 4.318 4.550 0.002 0.000 0.288 237 Y C 2.661 178.572 175.900 0.018 0.000 1.136 237 Y CA 1.869 59.980 58.100 0.019 0.000 1.147 237 Y CB -0.289 38.081 38.460 -0.149 0.000 0.987 237 Y HN -0.012 nan 8.280 nan 0.000 0.509 238 T N -0.624 113.952 114.554 0.037 0.000 2.915 238 T HA -0.136 4.215 4.350 0.002 0.000 0.269 238 T C 1.412 176.115 174.700 0.005 0.000 1.071 238 T CA 1.666 63.766 62.100 -0.000 0.000 1.132 238 T CB -0.404 68.432 68.868 -0.054 0.000 0.878 238 T HN 0.374 nan 8.240 nan 0.000 0.479 239 D N 0.783 121.211 120.400 0.047 0.000 2.144 239 D HA -0.047 4.593 4.640 0.002 0.000 0.199 239 D C 2.053 178.316 176.300 -0.061 0.000 0.984 239 D CA 1.025 55.056 54.000 0.051 0.000 0.834 239 D CB -0.139 40.741 40.800 0.134 0.000 0.955 239 D HN 0.469 nan 8.370 nan 0.000 0.465 240 K N -0.674 119.614 120.400 -0.186 0.000 2.211 240 K HA -0.042 4.279 4.320 0.002 0.000 0.201 240 K C 1.402 177.670 176.600 -0.554 0.000 1.052 240 K CA 0.772 56.818 56.287 -0.400 0.000 0.973 240 K CB 0.306 32.465 32.500 -0.568 0.000 0.766 240 K HN 0.194 nan 8.250 nan 0.000 0.466 241 H N -1.860 117.048 119.070 -0.270 0.000 2.855 241 H HA 0.190 4.747 4.556 0.001 0.000 0.259 241 H C 1.163 176.412 175.328 -0.132 0.000 0.972 241 H CA 0.814 56.706 56.048 -0.260 0.000 1.213 241 H CB 1.519 30.984 29.762 -0.494 0.000 1.451 241 H HN 0.464 nan 8.280 nan 0.000 0.484 242 G N 1.531 110.329 108.800 -0.004 0.000 2.212 242 G HA2 -0.288 3.673 3.960 0.002 0.000 0.266 242 G HA3 -0.288 3.673 3.960 0.002 0.000 0.266 242 G C 0.277 175.189 174.900 0.019 0.000 0.978 242 G CA 0.530 45.635 45.100 0.009 0.000 0.632 242 G HN 0.435 nan 8.290 nan 0.000 0.537 243 E N -0.079 120.143 120.200 0.038 0.000 2.345 243 E HA 0.511 4.862 4.350 0.002 0.000 0.259 243 E C 0.611 177.201 176.600 -0.017 0.000 1.117 243 E CA -0.046 56.368 56.400 0.023 0.000 0.913 243 E CB 1.882 31.621 29.700 0.064 0.000 1.057 243 E HN 0.736 nan 8.360 nan 0.000 0.432 244 V N -1.861 118.004 119.914 -0.082 0.000 2.769 244 V HA 0.440 4.561 4.120 0.002 0.000 0.312 244 V C -0.446 175.492 176.094 -0.260 0.000 1.058 244 V CA -1.013 61.197 62.300 -0.151 0.000 0.952 244 V CB 1.503 33.258 31.823 -0.114 0.000 1.019 244 V HN 0.704 nan 8.190 nan 0.000 0.445 245 C N 4.558 123.648 119.300 -0.350 0.000 2.255 245 C HA 0.623 5.084 4.460 0.002 0.000 0.326 245 C C -1.702 173.150 174.990 -0.230 0.000 1.258 245 C CA -0.583 58.157 59.018 -0.463 0.000 1.676 245 C CB -0.109 27.154 27.740 -0.796 0.000 2.314 245 C HN 0.859 nan 8.230 nan 0.000 0.509 246 P HA 0.204 nan 4.420 nan 0.000 0.270 246 P C -0.178 177.138 177.300 0.026 0.000 1.227 246 P CA -0.003 63.050 63.100 -0.080 0.000 0.788 246 P CB 0.450 32.110 31.700 -0.067 0.000 0.926 247 A N 1.386 124.229 122.820 0.038 0.000 2.598 247 A HA 0.333 4.654 4.320 0.002 0.000 0.239 247 A C 1.523 179.155 177.584 0.080 0.000 1.032 247 A CA 0.823 52.895 52.037 0.057 0.000 0.760 247 A CB -1.598 17.438 19.000 0.060 0.000 0.946 247 A HN 0.952 nan 8.150 nan 0.000 0.512 248 G N 1.069 109.917 108.800 0.080 0.000 2.162 248 G HA2 -0.306 3.655 3.960 0.002 0.000 0.260 248 G HA3 -0.306 3.655 3.960 0.002 0.000 0.260 248 G C 0.226 175.176 174.900 0.085 0.000 0.976 248 G CA 0.455 45.595 45.100 0.067 0.000 0.655 248 G HN 1.754 nan 8.290 nan 0.000 0.533 249 W N 1.695 122.947 121.300 -0.079 0.000 2.314 249 W HA 0.495 5.155 4.660 0.001 0.000 0.339 249 W C 0.526 176.977 176.519 -0.113 0.000 1.293 249 W CA 0.638 57.915 57.345 -0.113 0.000 1.288 249 W CB 0.421 29.787 29.460 -0.157 0.000 1.186 249 W HN 0.195 nan 8.180 nan 0.000 0.566 250 K N 6.186 126.028 120.400 -0.930 0.000 2.444 250 K HA 0.398 4.719 4.320 0.002 0.000 0.252 250 K C -2.461 172.999 176.600 -1.901 0.000 0.993 250 K CA -2.123 53.495 56.287 -1.116 0.000 0.847 250 K CB 1.614 33.804 32.500 -0.517 0.000 1.340 250 K HN 0.094 nan 8.250 nan 0.000 0.446 251 P HA -0.105 nan 4.420 nan 0.000 0.260 251 P C 0.442 177.375 177.300 -0.612 0.000 1.172 251 P CA 1.391 63.981 63.100 -0.850 0.000 0.760 251 P CB 0.301 31.795 31.700 -0.343 0.000 0.773 252 G N 1.711 110.230 108.800 -0.467 0.000 2.232 252 G HA2 -0.216 3.745 3.960 0.002 0.000 0.226 252 G HA3 -0.216 3.745 3.960 0.002 0.000 0.226 252 G C 0.447 175.171 174.900 -0.293 0.000 0.996 252 G CA -0.076 44.851 45.100 -0.288 0.000 0.626 252 G HN 0.569 nan 8.290 nan 0.000 0.509 253 S N 1.534 116.933 115.700 -0.502 0.000 2.593 253 S HA 0.478 4.949 4.470 0.002 0.000 0.269 253 S C 0.366 174.932 174.600 -0.056 0.000 1.334 253 S CA -0.538 57.464 58.200 -0.331 0.000 1.015 253 S CB 1.119 64.013 63.200 -0.509 0.000 0.912 253 S HN 0.384 nan 8.310 nan 0.000 0.541 254 E N 2.017 122.250 120.200 0.055 0.000 2.398 254 E HA 0.188 4.539 4.350 0.002 0.000 0.263 254 E C 0.475 177.193 176.600 0.196 0.000 1.046 254 E CA 0.145 56.636 56.400 0.152 0.000 0.908 254 E CB 0.640 30.469 29.700 0.215 0.000 0.963 254 E HN 0.754 nan 8.360 nan 0.000 0.431 255 T N -1.333 113.286 114.554 0.108 0.000 2.910 255 T HA 0.757 5.108 4.350 0.002 0.000 0.287 255 T C 0.309 174.915 174.700 -0.157 0.000 1.050 255 T CA -0.849 61.221 62.100 -0.050 0.000 1.011 255 T CB 0.855 69.720 68.868 -0.004 0.000 1.195 255 T HN 0.306 nan 8.240 nan 0.000 0.540 256 I N 0.730 121.138 120.570 -0.271 0.000 2.465 256 I HA 0.416 4.587 4.170 0.002 0.000 0.291 256 I C -0.340 175.714 176.117 -0.106 0.000 1.014 256 I CA -1.263 59.867 61.300 -0.284 0.000 1.093 256 I CB 1.946 39.652 38.000 -0.489 0.000 1.267 256 I HN 0.548 nan 8.210 nan 0.000 0.431 257 I N 7.563 128.113 120.570 -0.033 0.000 2.436 257 I HA 0.155 4.326 4.170 0.002 0.000 0.289 257 I C -1.786 174.342 176.117 0.019 0.000 1.083 257 I CA -1.416 59.889 61.300 0.008 0.000 1.372 257 I CB 0.621 38.641 38.000 0.034 0.000 1.408 257 I HN 0.310 nan 8.210 nan 0.000 0.516 258 P HA 0.094 nan 4.420 nan 0.000 0.220 258 P C -0.858 176.468 177.300 0.044 0.000 1.806 258 P CA 0.155 63.272 63.100 0.029 0.000 0.976 258 P CB 0.057 31.766 31.700 0.015 0.000 1.952 259 D N 1.508 121.943 120.400 0.058 0.000 2.819 259 D HA 0.236 4.877 4.640 0.002 0.000 0.232 259 D C -2.128 174.217 176.300 0.075 0.000 1.160 259 D CA -2.329 51.706 54.000 0.057 0.000 0.858 259 D CB 2.985 43.814 40.800 0.049 0.000 1.610 259 D HN -0.216 nan 8.370 nan 0.000 0.481 260 P HA -0.063 nan 4.420 nan 0.000 0.219 260 P C 0.702 178.045 177.300 0.073 0.000 1.146 260 P CA 1.232 64.370 63.100 0.064 0.000 0.808 260 P CB 0.341 32.066 31.700 0.042 0.000 0.779 261 A N -0.520 122.340 122.820 0.066 0.000 1.871 261 A HA 0.186 4.507 4.320 0.002 0.000 0.211 261 A C 2.460 180.094 177.584 0.084 0.000 1.207 261 A CA 1.299 53.376 52.037 0.067 0.000 0.620 261 A CB -1.634 17.395 19.000 0.049 0.000 0.860 261 A HN 0.221 nan 8.150 nan 0.000 0.450 262 G N 1.157 110.003 108.800 0.076 0.000 2.450 262 G HA2 -0.318 3.643 3.960 0.002 0.000 0.220 262 G HA3 -0.318 3.643 3.960 0.002 0.000 0.220 262 G C 1.585 176.549 174.900 0.106 0.000 1.130 262 G CA 1.381 46.527 45.100 0.077 0.000 0.760 262 G HN 0.747 nan 8.290 nan 0.000 0.557 263 K N 0.376 120.864 120.400 0.146 0.000 2.211 263 K HA 0.004 4.325 4.320 0.002 0.000 0.204 263 K C 2.153 178.947 176.600 0.323 0.000 1.047 263 K CA 1.137 57.566 56.287 0.236 0.000 0.935 263 K CB -0.456 32.271 32.500 0.378 0.000 0.728 263 K HN 0.367 nan 8.250 nan 0.000 0.452 264 L N 0.805 122.185 121.223 0.261 0.000 2.362 264 L HA -0.090 4.251 4.340 0.002 0.000 0.219 264 L C 3.088 180.052 176.870 0.157 0.000 1.134 264 L CA 1.305 56.293 54.840 0.247 0.000 0.807 264 L CB -0.789 41.365 42.059 0.158 0.000 0.927 264 L HN 0.393 nan 8.230 nan 0.000 0.447 265 K N 0.042 120.512 120.400 0.117 0.000 2.097 265 K HA -0.259 4.062 4.320 0.002 0.000 0.206 265 K C 1.886 178.519 176.600 0.055 0.000 1.049 265 K CA 1.885 58.216 56.287 0.073 0.000 0.933 265 K CB -1.276 31.263 32.500 0.065 0.000 0.717 265 K HN 0.444 nan 8.250 nan 0.000 0.442 266 Y N -0.391 119.849 120.300 -0.100 0.000 2.153 266 Y HA 0.025 4.576 4.550 0.001 0.000 0.289 266 Y C 2.077 177.845 175.900 -0.221 0.000 1.127 266 Y CA 1.687 59.647 58.100 -0.234 0.000 1.131 266 Y CB -0.043 38.145 38.460 -0.454 0.000 0.995 266 Y HN 0.161 nan 8.280 nan 0.000 0.505 267 F N 0.137 120.126 119.950 0.065 0.000 2.206 267 F HA -0.061 4.467 4.527 0.002 0.000 0.298 267 F C 1.506 177.258 175.800 -0.080 0.000 1.090 267 F CA 1.452 59.432 58.000 -0.033 0.000 1.323 267 F CB -0.467 38.595 39.000 0.104 0.000 1.028 267 F HN 0.016 nan 8.300 nan 0.000 0.492 268 D N 1.094 121.572 120.400 0.130 0.000 3.134 268 D HA 0.096 4.737 4.640 0.002 0.000 0.248 268 D C -0.045 176.261 176.300 0.010 0.000 1.273 268 D CA 0.189 54.233 54.000 0.073 0.000 0.904 268 D CB -0.393 40.455 40.800 0.080 0.000 1.089 268 D HN 0.164 nan 8.370 nan 0.000 0.478 269 K N 0.000 120.380 120.400 -0.034 0.000 2.780 269 K HA 0.000 4.321 4.320 0.002 0.000 0.191 269 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 269 K CB 0.000 32.428 32.500 -0.120 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543