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 3dz2_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFPEXX DATA SEQUENCE XXSQPDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ SSKCXXXXXX XXXXEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAK 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.499 174.600 -0.168 0.000 1.055 69 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 69 S CB 0.000 63.299 63.200 0.165 0.000 0.593 70 M N 2.700 122.083 119.600 -0.360 0.000 2.267 70 M HA 0.659 5.139 4.480 0.001 0.000 0.289 70 M C -2.281 173.667 176.300 -0.587 0.000 1.043 70 M CA -0.390 54.681 55.300 -0.381 0.000 0.928 70 M CB 0.980 33.437 32.600 -0.238 0.000 1.613 70 M HN 0.614 nan 8.290 nan 0.000 0.450 71 F N 4.151 123.882 119.950 -0.364 0.000 2.493 71 F HA 0.636 5.164 4.527 0.001 0.000 0.329 71 F C -0.626 175.031 175.800 -0.238 0.000 1.126 71 F CA -0.750 57.072 58.000 -0.296 0.000 0.937 71 F CB 2.021 40.759 39.000 -0.437 0.000 1.146 71 F HN 0.179 nan 8.300 nan 0.000 0.442 72 V N 3.164 123.119 119.914 0.069 0.000 2.407 72 V HA 0.566 4.686 4.120 0.001 0.000 0.291 72 V C -0.265 175.911 176.094 0.136 0.000 1.018 72 V CA -0.580 61.807 62.300 0.144 0.000 0.842 72 V CB 1.239 33.165 31.823 0.171 0.000 0.996 72 V HN 0.856 nan 8.190 nan 0.000 0.426 73 S N 3.844 119.628 115.700 0.141 0.000 2.801 73 S HA 0.515 4.985 4.470 0.001 0.000 0.312 73 S C 1.056 175.745 174.600 0.148 0.000 1.112 73 S CA -0.496 57.780 58.200 0.126 0.000 0.943 73 S CB 1.733 64.994 63.200 0.102 0.000 1.269 73 S HN 0.556 nan 8.310 nan 0.000 0.558 74 K N 0.873 121.357 120.400 0.140 0.000 2.020 74 K HA -0.120 4.200 4.320 0.001 0.000 0.212 74 K C 1.937 178.674 176.600 0.227 0.000 1.050 74 K CA 1.900 58.296 56.287 0.181 0.000 0.929 74 K CB -0.187 32.407 32.500 0.158 0.000 0.714 74 K HN 0.739 nan 8.250 nan 0.000 0.443 75 R N -1.060 119.504 120.500 0.107 0.000 2.531 75 R HA 0.209 4.550 4.340 0.001 0.000 0.316 75 R C 0.248 176.510 176.300 -0.063 0.000 0.955 75 R CA -0.431 55.618 56.100 -0.084 0.000 1.120 75 R CB 0.327 30.527 30.300 -0.167 0.000 1.361 75 R HN -0.107 nan 8.270 nan 0.000 0.534 76 R N 0.997 121.528 120.500 0.053 0.000 2.514 76 R HA 0.346 4.686 4.340 0.001 0.000 0.301 76 R C -1.778 174.621 176.300 0.164 0.000 0.962 76 R CA -0.573 55.576 56.100 0.081 0.000 0.882 76 R CB 1.237 31.570 30.300 0.054 0.000 1.143 76 R HN 0.043 nan 8.270 nan 0.000 0.452 77 F N 5.737 125.695 119.950 0.014 0.000 2.493 77 F HA 0.545 5.073 4.527 0.001 0.000 0.329 77 F C -1.221 174.589 175.800 0.016 0.000 1.126 77 F CA -0.788 57.230 58.000 0.030 0.000 0.937 77 F CB 1.128 40.159 39.000 0.051 0.000 1.146 77 F HN 0.349 nan 8.300 nan 0.000 0.442 78 I N 7.299 127.451 120.570 -0.697 0.000 2.466 78 I HA 0.409 4.580 4.170 0.001 0.000 0.289 78 I C -1.685 174.009 176.117 -0.705 0.000 1.026 78 I CA -1.040 59.955 61.300 -0.509 0.000 1.078 78 I CB 2.021 39.840 38.000 -0.302 0.000 1.249 78 I HN 0.438 nan 8.210 nan 0.000 0.429 79 L N 7.468 128.434 121.223 -0.428 0.000 2.406 79 L HA 0.529 4.870 4.340 0.001 0.000 0.272 79 L C -1.070 175.763 176.870 -0.062 0.000 0.980 79 L CA -0.338 54.355 54.840 -0.245 0.000 0.831 79 L CB 1.509 43.538 42.059 -0.051 0.000 1.253 79 L HN 0.521 nan 8.230 nan 0.000 0.406 80 K N 3.071 123.441 120.400 -0.051 0.000 2.426 80 K HA 0.796 5.117 4.320 0.001 0.000 0.254 80 K C -1.187 175.370 176.600 -0.072 0.000 0.936 80 K CA -0.317 55.956 56.287 -0.023 0.000 0.801 80 K CB 1.476 33.986 32.500 0.016 0.000 1.139 80 K HN 0.789 nan 8.250 nan 0.000 0.424 81 T N -0.241 114.278 114.554 -0.058 0.000 2.896 81 T HA 0.653 5.004 4.350 0.001 0.000 0.297 81 T C 0.236 174.880 174.700 -0.093 0.000 1.108 81 T CA -0.856 61.187 62.100 -0.095 0.000 1.004 81 T CB 0.879 69.708 68.868 -0.065 0.000 1.159 81 T HN 0.803 nan 8.240 nan 0.000 0.499 82 C N -0.012 119.212 119.300 -0.127 0.000 3.459 82 C HA 1.056 5.517 4.460 0.001 0.000 0.358 82 C C 1.653 176.552 174.990 -0.152 0.000 2.992 82 C CA 0.212 59.160 59.018 -0.115 0.000 1.568 82 C CB 0.456 28.129 27.740 -0.112 0.000 3.388 82 C HN 2.000 nan 8.230 nan 0.000 0.515 83 G N 0.939 109.635 108.800 -0.173 0.000 2.583 83 G HA2 -0.176 3.784 3.960 0.001 0.000 0.292 83 G HA3 -0.176 3.784 3.960 0.001 0.000 0.292 83 G C 0.505 175.262 174.900 -0.238 0.000 1.203 83 G CA 1.775 46.758 45.100 -0.195 0.000 0.987 83 G HN 2.258 nan 8.290 nan 0.000 0.554 84 T N -1.114 113.325 114.554 -0.191 0.000 3.214 84 T HA 0.491 4.841 4.350 0.001 0.000 0.264 84 T C 1.004 175.616 174.700 -0.147 0.000 1.012 84 T CA 1.093 63.081 62.100 -0.186 0.000 0.901 84 T CB -0.509 68.279 68.868 -0.133 0.000 1.070 84 T HN 1.628 nan 8.240 nan 0.000 0.561 85 T N 1.352 115.816 114.554 -0.149 0.000 2.946 85 T HA 0.331 4.682 4.350 0.001 0.000 0.311 85 T C 0.354 174.978 174.700 -0.127 0.000 1.063 85 T CA -0.527 61.506 62.100 -0.112 0.000 1.139 85 T CB 0.341 69.148 68.868 -0.101 0.000 0.994 85 T HN 0.357 nan 8.240 nan 0.000 0.547 86 L N 3.796 124.995 121.223 -0.041 0.000 2.657 86 L HA 0.295 4.636 4.340 0.001 0.000 0.239 86 L C 1.755 178.673 176.870 0.080 0.000 1.215 86 L CA -0.444 54.428 54.840 0.053 0.000 1.161 86 L CB -0.094 41.992 42.059 0.044 0.000 1.436 86 L HN 0.746 nan 8.230 nan 0.000 0.414 87 L N 1.027 122.272 121.223 0.037 0.000 2.021 87 L HA -0.257 4.084 4.340 0.001 0.000 0.215 87 L C 2.220 179.167 176.870 0.128 0.000 1.074 87 L CA 1.866 56.762 54.840 0.094 0.000 0.760 87 L CB -0.013 42.107 42.059 0.101 0.000 0.889 87 L HN 0.537 nan 8.230 nan 0.000 0.433 88 L N -0.439 120.858 121.223 0.123 0.000 2.349 88 L HA -0.238 4.103 4.340 0.001 0.000 0.220 88 L C 2.347 179.184 176.870 -0.055 0.000 1.130 88 L CA 1.117 55.874 54.840 -0.138 0.000 0.791 88 L CB -0.492 41.156 42.059 -0.686 0.000 0.918 88 L HN 0.303 nan 8.230 nan 0.000 0.444 89 K N -0.136 120.234 120.400 -0.049 0.000 2.504 89 K HA -0.013 4.308 4.320 0.001 0.000 0.195 89 K C 1.840 178.500 176.600 0.101 0.000 1.036 89 K CA 0.764 57.089 56.287 0.063 0.000 0.984 89 K CB 0.048 32.567 32.500 0.030 0.000 0.788 89 K HN 0.267 nan 8.250 nan 0.000 0.488 90 A N 0.553 123.434 122.820 0.102 0.000 2.195 90 A HA 0.019 4.339 4.320 0.001 0.000 0.210 90 A C 1.760 179.410 177.584 0.109 0.000 1.165 90 A CA 0.103 52.201 52.037 0.102 0.000 0.806 90 A CB -0.057 19.016 19.000 0.122 0.000 0.847 90 A HN 0.166 nan 8.150 nan 0.000 0.482 91 L N 0.188 121.503 121.223 0.152 0.000 1.976 91 L HA -0.122 4.219 4.340 0.001 0.000 0.209 91 L C 2.345 179.272 176.870 0.096 0.000 1.071 91 L CA 2.252 57.197 54.840 0.175 0.000 0.746 91 L CB -0.802 41.407 42.059 0.252 0.000 0.890 91 L HN 0.156 nan 8.230 nan 0.000 0.432 92 V N 0.285 120.227 119.914 0.046 0.000 2.332 92 V HA -0.202 3.919 4.120 0.001 0.000 0.248 92 V C -0.029 176.068 176.094 0.004 0.000 1.055 92 V CA 2.245 64.535 62.300 -0.016 0.000 1.038 92 V CB -1.904 29.881 31.823 -0.064 0.000 0.651 92 V HN 0.375 nan 8.190 nan 0.000 0.450 93 P HA -0.128 nan 4.420 nan 0.000 0.217 93 P C 1.899 179.199 177.300 -0.001 0.000 1.150 93 P CA 1.014 64.123 63.100 0.015 0.000 0.832 93 P CB -0.049 31.665 31.700 0.023 0.000 0.787 94 L N -0.645 120.564 121.223 -0.023 0.000 2.017 94 L HA -0.151 4.190 4.340 0.001 0.000 0.208 94 L C 2.069 178.913 176.870 -0.044 0.000 1.073 94 L CA 1.880 56.655 54.840 -0.109 0.000 0.745 94 L CB -1.383 40.562 42.059 -0.191 0.000 0.894 94 L HN -0.130 nan 8.230 nan 0.000 0.432 95 L N -0.443 120.792 121.223 0.020 0.000 2.131 95 L HA -0.231 4.110 4.340 0.001 0.000 0.210 95 L C 2.658 179.562 176.870 0.058 0.000 1.092 95 L CA 1.655 56.532 54.840 0.063 0.000 0.759 95 L CB -0.716 41.390 42.059 0.079 0.000 0.903 95 L HN 0.380 nan 8.230 nan 0.000 0.435 96 K N 0.710 121.132 120.400 0.037 0.000 2.062 96 K HA -0.115 4.205 4.320 0.001 0.000 0.205 96 K C 2.155 178.797 176.600 0.071 0.000 1.051 96 K CA 0.939 57.249 56.287 0.039 0.000 0.941 96 K CB 0.046 32.560 32.500 0.024 0.000 0.719 96 K HN 0.227 nan 8.250 nan 0.000 0.440 97 L N 0.347 121.622 121.223 0.087 0.000 2.093 97 L HA -0.107 4.234 4.340 0.001 0.000 0.208 97 L C 2.556 179.539 176.870 0.188 0.000 1.085 97 L CA 1.090 56.034 54.840 0.174 0.000 0.755 97 L CB -0.475 41.633 42.059 0.082 0.000 0.904 97 L HN 0.246 nan 8.230 nan 0.000 0.435 98 A N -0.046 122.851 122.820 0.128 0.000 1.969 98 A HA -0.216 4.104 4.320 0.001 0.000 0.218 98 A C 2.457 180.150 177.584 0.181 0.000 1.169 98 A CA 1.575 53.735 52.037 0.206 0.000 0.635 98 A CB -0.477 18.666 19.000 0.237 0.000 0.810 98 A HN 0.350 nan 8.150 nan 0.000 0.445 99 R N -0.478 120.096 120.500 0.123 0.000 2.062 99 R HA -0.105 4.236 4.340 0.001 0.000 0.226 99 R C 1.324 177.625 176.300 0.002 0.000 1.125 99 R CA 1.565 57.704 56.100 0.066 0.000 0.966 99 R CB -0.278 30.055 30.300 0.054 0.000 0.861 99 R HN 0.382 nan 8.270 nan 0.000 0.433 100 D N -0.473 119.923 120.400 -0.006 0.000 2.117 100 D HA -0.156 4.485 4.640 0.001 0.000 0.198 100 D C 1.590 177.760 176.300 -0.217 0.000 0.982 100 D CA 1.474 55.398 54.000 -0.127 0.000 0.828 100 D CB -0.214 40.478 40.800 -0.181 0.000 0.967 100 D HN 0.332 nan 8.370 nan 0.000 0.464 101 Y N 0.148 120.424 120.300 -0.040 0.000 2.389 101 Y HA 0.107 4.658 4.550 0.001 0.000 0.292 101 Y C 2.389 178.229 175.900 -0.100 0.000 1.117 101 Y CA 0.689 58.759 58.100 -0.050 0.000 1.195 101 Y CB 0.313 38.758 38.460 -0.026 0.000 1.076 101 Y HN -0.147 nan 8.280 nan 0.000 0.548 102 S N -1.552 114.153 115.700 0.007 0.000 2.511 102 S HA 0.237 4.707 4.470 0.001 0.000 0.214 102 S C 1.634 175.920 174.600 -0.524 0.000 0.997 102 S CA 0.537 58.570 58.200 -0.279 0.000 0.908 102 S CB 0.423 63.429 63.200 -0.323 0.000 0.803 102 S HN 0.617 nan 8.310 nan 0.000 0.504 103 G N 1.508 110.139 108.800 -0.281 0.000 2.148 103 G HA2 -0.271 3.690 3.960 0.001 0.000 0.254 103 G HA3 -0.271 3.690 3.960 0.001 0.000 0.254 103 G C -0.048 174.754 174.900 -0.164 0.000 0.981 103 G CA -0.313 44.655 45.100 -0.219 0.000 0.670 103 G HN 0.515 nan 8.290 nan 0.000 0.528 104 F N 1.490 121.463 119.950 0.038 0.000 2.444 104 F HA 0.403 4.930 4.527 0.001 0.000 0.360 104 F C 1.172 176.994 175.800 0.036 0.000 1.106 104 F CA -0.303 57.720 58.000 0.038 0.000 1.170 104 F CB 1.054 40.083 39.000 0.049 0.000 1.113 104 F HN 0.176 nan 8.300 nan 0.000 0.521 105 D N -0.187 120.342 120.400 0.215 0.000 2.402 105 D HA 0.101 4.742 4.640 0.001 0.000 0.216 105 D C -0.051 176.319 176.300 0.117 0.000 1.128 105 D CA -0.072 54.007 54.000 0.132 0.000 0.833 105 D CB 0.101 40.950 40.800 0.083 0.000 0.971 105 D HN 0.301 nan 8.370 nan 0.000 0.503 106 S N -0.955 114.819 115.700 0.123 0.000 2.596 106 S HA 0.639 5.109 4.470 0.001 0.000 0.270 106 S C -1.020 173.597 174.600 0.027 0.000 1.155 106 S CA -1.072 57.170 58.200 0.070 0.000 0.827 106 S CB 1.199 64.410 63.200 0.018 0.000 1.130 106 S HN 0.079 nan 8.310 nan 0.000 0.467 107 I N 1.783 122.351 120.570 -0.004 0.000 2.378 107 I HA 0.375 4.546 4.170 0.001 0.000 0.291 107 I C 1.302 177.257 176.117 -0.270 0.000 0.992 107 I CA -0.545 60.735 61.300 -0.033 0.000 1.154 107 I CB 1.896 39.971 38.000 0.124 0.000 1.315 107 I HN 0.912 nan 8.210 nan 0.000 0.448 108 Q N 4.302 123.978 119.800 -0.206 0.000 2.123 108 Q HA -0.002 4.339 4.340 0.001 0.000 0.196 108 Q C 0.088 175.987 176.000 -0.168 0.000 0.958 108 Q CA 0.817 56.469 55.803 -0.252 0.000 0.841 108 Q CB 0.496 29.163 28.738 -0.119 0.000 0.915 108 Q HN 0.803 nan 8.270 nan 0.000 0.455 109 S N -1.392 114.296 115.700 -0.020 0.000 2.537 109 S HA 0.568 5.038 4.470 0.001 0.000 0.270 109 S C -1.319 173.244 174.600 -0.062 0.000 1.142 109 S CA -0.982 57.213 58.200 -0.009 0.000 0.870 109 S CB 1.418 64.684 63.200 0.109 0.000 1.112 109 S HN 0.272 nan 8.310 nan 0.000 0.466 110 F N 1.747 121.357 119.950 -0.567 0.000 2.574 110 F HA 0.797 5.325 4.527 0.001 0.000 0.313 110 F C -2.344 172.985 175.800 -0.785 0.000 1.130 110 F CA -0.925 56.804 58.000 -0.451 0.000 0.936 110 F CB 1.330 40.142 39.000 -0.314 0.000 1.219 110 F HN 0.676 nan 8.300 nan 0.000 0.445 111 F N 6.624 126.260 119.950 -0.525 0.000 2.585 111 F HA 0.347 4.875 4.527 0.001 0.000 0.319 111 F C -1.587 173.981 175.800 -0.387 0.000 1.165 111 F CA -0.947 56.849 58.000 -0.341 0.000 0.949 111 F CB 1.498 40.273 39.000 -0.375 0.000 1.218 111 F HN 0.426 nan 8.300 nan 0.000 0.453 112 Y N 3.339 123.604 120.300 -0.057 0.000 2.350 112 Y HA 0.734 5.285 4.550 0.001 0.000 0.338 112 Y C -0.592 175.328 175.900 0.033 0.000 0.961 112 Y CA -0.835 57.266 58.100 0.001 0.000 1.100 112 Y CB 1.567 40.128 38.460 0.168 0.000 1.179 112 Y HN 0.636 nan 8.280 nan 0.000 0.454 113 S N 6.047 121.246 115.700 -0.834 0.000 2.596 113 S HA 0.961 5.432 4.470 0.001 0.000 0.270 113 S C -1.372 172.784 174.600 -0.740 0.000 1.155 113 S CA -1.174 56.530 58.200 -0.827 0.000 0.827 113 S CB 2.788 65.623 63.200 -0.609 0.000 1.130 113 S HN 1.047 nan 8.310 nan 0.000 0.467 114 R N -0.081 119.974 120.500 -0.742 0.000 2.824 114 R HA 0.492 4.833 4.340 0.001 0.000 0.267 114 R C -1.688 174.401 176.300 -0.351 0.000 1.035 114 R CA -1.071 54.794 56.100 -0.393 0.000 0.887 114 R CB 0.959 31.021 30.300 -0.396 0.000 1.262 114 R HN 0.753 nan 8.270 nan 0.000 0.487 115 K N 1.295 121.662 120.400 -0.055 0.000 2.107 115 K HA 0.142 4.463 4.320 0.001 0.000 0.251 115 K C -0.377 176.084 176.600 -0.233 0.000 1.012 115 K CA -0.350 55.951 56.287 0.023 0.000 0.920 115 K CB 0.589 33.214 32.500 0.208 0.000 1.033 115 K HN 0.766 nan 8.250 nan 0.000 0.478 116 N N 0.456 119.049 118.700 -0.178 0.000 2.441 116 N HA 0.004 4.745 4.740 0.001 0.000 0.251 116 N C -0.841 174.591 175.510 -0.130 0.000 1.242 116 N CA -0.179 52.793 53.050 -0.130 0.000 0.898 116 N CB 0.300 38.772 38.487 -0.024 0.000 1.100 116 N HN 0.226 nan 8.380 nan 0.000 0.443 117 F N 0.404 120.385 119.950 0.052 0.000 2.380 117 F HA 0.217 4.744 4.527 0.001 0.000 0.325 117 F C 1.839 177.617 175.800 -0.036 0.000 1.136 117 F CA -0.919 57.065 58.000 -0.028 0.000 1.171 117 F CB 0.822 39.800 39.000 -0.038 0.000 1.230 117 F HN 0.443 nan 8.300 nan 0.000 0.554 118 M N 0.421 120.107 119.600 0.144 0.000 2.236 118 M HA -0.023 4.458 4.480 0.001 0.000 0.266 118 M C 0.144 176.434 176.300 -0.018 0.000 1.070 118 M CA 1.730 57.058 55.300 0.046 0.000 1.137 118 M CB 0.029 32.634 32.600 0.009 0.000 1.378 118 M HN 0.377 nan 8.290 nan 0.000 0.426 119 K N -0.469 119.873 120.400 -0.098 0.000 2.827 119 K HA 0.238 4.558 4.320 0.001 0.000 0.186 119 K C -2.224 174.275 176.600 -0.168 0.000 1.093 119 K CA -1.254 54.886 56.287 -0.244 0.000 0.993 119 K CB 1.317 33.416 32.500 -0.668 0.000 1.199 119 K HN -0.178 nan 8.250 nan 0.000 0.598 120 P HA -0.258 nan 4.420 nan 0.000 0.216 120 P C 1.318 178.660 177.300 0.069 0.000 1.150 120 P CA 1.387 64.568 63.100 0.135 0.000 0.843 120 P CB 0.243 32.059 31.700 0.193 0.000 0.787 121 S N -2.104 113.640 115.700 0.072 0.000 2.474 121 S HA -0.183 4.288 4.470 0.001 0.000 0.235 121 S C 1.712 176.414 174.600 0.169 0.000 0.997 121 S CA 0.854 59.125 58.200 0.118 0.000 0.949 121 S CB -1.531 61.748 63.200 0.132 0.000 0.766 121 S HN 0.384 nan 8.310 nan 0.000 0.517 122 H N 0.566 119.588 119.070 -0.080 0.000 2.529 122 H HA 0.182 4.739 4.556 0.001 0.000 0.277 122 H C 0.558 175.803 175.328 -0.138 0.000 0.999 122 H CA 0.169 56.150 56.048 -0.112 0.000 1.256 122 H CB 0.182 29.854 29.762 -0.152 0.000 1.402 122 H HN 0.436 nan 8.280 nan 0.000 0.566 123 Q N 0.903 120.680 119.800 -0.038 0.000 2.368 123 Q HA 0.221 4.562 4.340 0.001 0.000 0.237 123 Q C 0.563 176.559 176.000 -0.008 0.000 0.987 123 Q CA -0.099 55.648 55.803 -0.094 0.000 0.896 123 Q CB 1.374 30.021 28.738 -0.152 0.000 1.241 123 Q HN 0.330 nan 8.270 nan 0.000 0.485 124 G N 0.017 108.821 108.800 0.006 0.000 2.471 124 G HA2 0.318 4.279 3.960 0.001 0.000 0.332 124 G HA3 0.318 4.279 3.960 0.001 0.000 0.332 124 G C -1.254 173.685 174.900 0.065 0.000 1.176 124 G CA -0.571 44.556 45.100 0.045 0.000 0.949 124 G HN 0.535 nan 8.290 nan 0.000 0.488 125 Y N 1.793 122.067 120.300 -0.043 0.000 2.702 125 Y HA 0.256 4.806 4.550 0.001 0.000 0.336 125 Y C -1.307 174.472 175.900 -0.202 0.000 1.235 125 Y CA -1.019 57.020 58.100 -0.103 0.000 1.492 125 Y CB 1.274 39.689 38.460 -0.074 0.000 1.308 125 Y HN 0.295 nan 8.280 nan 0.000 0.589 126 P HA 0.090 nan 4.420 nan 0.000 0.243 126 P C -0.572 176.199 177.300 -0.883 0.000 1.672 126 P CA 0.529 62.727 63.100 -1.504 0.000 1.000 126 P CB 0.089 30.648 31.700 -1.901 0.000 1.562 127 H N -0.262 118.637 119.070 -0.284 0.000 2.487 127 H HA 0.299 4.855 4.556 0.001 0.000 0.290 127 H C 1.404 176.765 175.328 0.056 0.000 1.081 127 H CA -0.163 55.848 56.048 -0.060 0.000 1.116 127 H CB 0.392 30.154 29.762 0.000 0.000 1.560 127 H HN 0.196 nan 8.280 nan 0.000 0.548 128 R N 1.155 121.706 120.500 0.085 0.000 2.189 128 R HA -0.050 4.291 4.340 0.001 0.000 0.218 128 R C -0.160 176.218 176.300 0.129 0.000 1.074 128 R CA 0.848 57.013 56.100 0.109 0.000 0.991 128 R CB 0.137 30.487 30.300 0.084 0.000 0.883 128 R HN 0.465 nan 8.270 nan 0.000 0.457 129 N N -3.520 115.241 118.700 0.101 0.000 3.265 129 N HA -0.056 4.685 4.740 0.001 0.000 0.235 129 N C -0.327 175.197 175.510 0.022 0.000 1.343 129 N CA -0.704 52.387 53.050 0.069 0.000 0.904 129 N CB -0.098 38.416 38.487 0.045 0.000 1.492 129 N HN -0.264 nan 8.380 nan 0.000 0.504 130 F N 0.696 120.466 119.950 -0.299 0.000 2.171 130 F HA -0.052 4.476 4.527 0.001 0.000 0.300 130 F C 2.070 177.753 175.800 -0.195 0.000 1.090 130 F CA 1.709 59.476 58.000 -0.389 0.000 1.293 130 F CB -0.199 38.237 39.000 -0.939 0.000 1.013 130 F HN 0.522 nan 8.300 nan 0.000 0.486 131 Q N 0.277 119.957 119.800 -0.199 0.000 2.096 131 Q HA -0.260 4.080 4.340 0.001 0.000 0.204 131 Q C 2.270 178.151 176.000 -0.199 0.000 0.982 131 Q CA 1.880 57.554 55.803 -0.216 0.000 0.850 131 Q CB -0.667 28.016 28.738 -0.091 0.000 0.901 131 Q HN 0.622 nan 8.270 nan 0.000 0.422 132 E N 0.700 120.817 120.200 -0.137 0.000 2.110 132 E HA -0.186 4.165 4.350 0.001 0.000 0.193 132 E C 1.595 178.061 176.600 -0.224 0.000 0.988 132 E CA 0.982 57.310 56.400 -0.119 0.000 0.804 132 E CB 0.172 29.825 29.700 -0.078 0.000 0.745 132 E HN 0.412 nan 8.360 nan 0.000 0.458 133 E N 0.214 120.244 120.200 -0.282 0.000 2.106 133 E HA -0.159 4.192 4.350 0.001 0.000 0.192 133 E C 2.154 178.528 176.600 -0.376 0.000 0.984 133 E CA 1.022 57.214 56.400 -0.347 0.000 0.806 133 E CB -0.027 29.593 29.700 -0.133 0.000 0.750 133 E HN 0.376 nan 8.360 nan 0.000 0.458 134 I N 1.292 121.586 120.570 -0.460 0.000 2.179 134 I HA -0.269 3.901 4.170 0.001 0.000 0.242 134 I C 2.167 178.172 176.117 -0.186 0.000 1.088 134 I CA 1.313 62.408 61.300 -0.341 0.000 1.357 134 I CB -0.247 37.532 38.000 -0.369 0.000 1.051 134 I HN 0.095 nan 8.210 nan 0.000 0.409 135 E N 0.331 120.440 120.200 -0.152 0.000 2.110 135 E HA -0.251 4.100 4.350 0.001 0.000 0.193 135 E C 2.054 178.605 176.600 -0.082 0.000 0.988 135 E CA 1.328 57.677 56.400 -0.086 0.000 0.804 135 E CB -0.183 29.490 29.700 -0.044 0.000 0.745 135 E HN 0.431 nan 8.360 nan 0.000 0.458 136 F N 1.120 120.909 119.950 -0.267 0.000 2.146 136 F HA -0.131 4.397 4.527 0.001 0.000 0.298 136 F C 1.873 177.475 175.800 -0.331 0.000 1.096 136 F CA 1.189 59.013 58.000 -0.293 0.000 1.275 136 F CB 0.051 38.794 39.000 -0.429 0.000 1.008 136 F HN -0.095 nan 8.300 nan 0.000 0.480 137 L N 0.044 121.127 121.223 -0.233 0.000 2.156 137 L HA -0.181 4.159 4.340 0.001 0.000 0.208 137 L C 1.964 178.678 176.870 -0.260 0.000 1.095 137 L CA 0.757 55.353 54.840 -0.406 0.000 0.770 137 L CB -0.749 40.715 42.059 -0.991 0.000 0.914 137 L HN 0.110 nan 8.230 nan 0.000 0.439 138 N N 0.367 118.980 118.700 -0.144 0.000 2.309 138 N HA -0.110 4.631 4.740 0.001 0.000 0.182 138 N C 1.780 177.206 175.510 -0.140 0.000 1.018 138 N CA 1.272 54.302 53.050 -0.034 0.000 0.876 138 N CB -0.130 38.348 38.487 -0.016 0.000 0.972 138 N HN 0.290 nan 8.380 nan 0.000 0.434 139 A N 0.021 122.693 122.820 -0.247 0.000 2.066 139 A HA 0.075 4.396 4.320 0.001 0.000 0.218 139 A C 2.083 179.447 177.584 -0.367 0.000 1.157 139 A CA 0.591 52.456 52.037 -0.286 0.000 0.670 139 A CB -0.198 18.600 19.000 -0.337 0.000 0.804 139 A HN 0.205 nan 8.150 nan 0.000 0.453 140 I N -2.568 117.703 120.570 -0.499 0.000 2.810 140 I HA 0.148 4.319 4.170 0.001 0.000 0.262 140 I C -0.060 175.617 176.117 -0.732 0.000 1.131 140 I CA 0.334 61.200 61.300 -0.723 0.000 1.453 140 I CB 0.119 37.475 38.000 -1.073 0.000 1.161 140 I HN 0.164 nan 8.210 nan 0.000 0.444 141 F N 1.603 121.437 119.950 -0.193 0.000 2.508 141 F HA 0.365 4.893 4.527 0.001 0.000 0.325 141 F C -1.644 174.082 175.800 -0.122 0.000 1.090 141 F CA -1.857 56.046 58.000 -0.162 0.000 0.945 141 F CB 1.050 39.931 39.000 -0.199 0.000 1.156 141 F HN -0.225 nan 8.300 nan 0.000 0.463 142 P HA -0.010 nan 4.420 nan 0.000 0.245 142 P C -0.111 177.156 177.300 -0.055 0.000 1.199 142 P CA 0.686 63.781 63.100 -0.008 0.000 0.807 142 P CB 0.306 31.995 31.700 -0.018 0.000 1.002 143 N N 0.142 118.774 118.700 -0.114 0.000 2.458 143 N HA 0.150 4.890 4.740 0.001 0.000 0.274 143 N C 0.511 175.845 175.510 -0.294 0.000 1.242 143 N CA -0.442 52.471 53.050 -0.228 0.000 0.904 143 N CB -0.350 37.916 38.487 -0.370 0.000 1.206 143 N HN -0.144 nan 8.380 nan 0.000 0.510 144 G N -0.280 108.392 108.800 -0.213 0.000 2.527 144 G HA2 0.555 4.515 3.960 0.001 0.000 0.248 144 G HA3 0.555 4.515 3.960 0.001 0.000 0.248 144 G C -0.821 173.756 174.900 -0.538 0.000 1.231 144 G CA -0.384 44.442 45.100 -0.457 0.000 0.838 144 G HN 0.480 nan 8.290 nan 0.000 0.570 145 A N 0.322 122.694 122.820 -0.745 0.000 2.414 145 A HA 0.771 5.092 4.320 0.001 0.000 0.286 145 A C -0.042 177.181 177.584 -0.601 0.000 1.073 145 A CA -0.009 51.718 52.037 -0.516 0.000 0.727 145 A CB 1.169 20.054 19.000 -0.192 0.000 1.215 145 A HN 1.772 nan 8.150 nan 0.000 0.430 146 A N 2.043 124.525 122.820 -0.562 0.000 2.312 146 A HA 0.872 5.192 4.320 0.001 0.000 0.326 146 A C -1.089 176.290 177.584 -0.342 0.000 1.172 146 A CA -0.271 51.645 52.037 -0.201 0.000 0.821 146 A CB 0.446 19.428 19.000 -0.030 0.000 1.166 146 A HN 0.843 nan 8.150 nan 0.000 0.493 147 Y N -0.526 119.932 120.300 0.264 0.000 2.581 147 Y HA 0.595 5.145 4.550 0.001 0.000 0.345 147 Y C -0.124 175.851 175.900 0.125 0.000 1.036 147 Y CA -0.822 57.388 58.100 0.183 0.000 1.042 147 Y CB 2.154 40.707 38.460 0.155 0.000 1.289 147 Y HN 0.786 nan 8.280 nan 0.000 0.471 148 C N 4.707 124.153 119.300 0.243 0.000 2.381 148 C HA 0.722 5.182 4.460 0.001 0.000 0.328 148 C C -1.274 173.685 174.990 -0.051 0.000 1.190 148 C CA -0.801 58.235 59.018 0.029 0.000 1.369 148 C CB -0.661 27.144 27.740 0.109 0.000 2.029 148 C HN 0.690 nan 8.230 nan 0.000 0.448 149 M N 5.047 124.526 119.600 -0.201 0.000 2.300 149 M HA 0.618 5.098 4.480 0.001 0.000 0.348 149 M C 0.757 176.569 176.300 -0.814 0.000 1.151 149 M CA 0.664 55.732 55.300 -0.387 0.000 1.046 149 M CB 0.670 33.066 32.600 -0.339 0.000 1.647 149 M HN 1.241 nan 8.290 nan 0.000 0.451 150 G N 3.233 111.685 108.800 -0.579 0.000 2.698 150 G HA2 -0.170 3.790 3.960 0.001 0.000 0.225 150 G HA3 -0.170 3.790 3.960 0.001 0.000 0.225 150 G C -0.818 174.006 174.900 -0.126 0.000 1.345 150 G CA -0.961 43.960 45.100 -0.297 0.000 0.871 150 G HN 0.721 nan 8.290 nan 0.000 0.540 151 R N 0.213 120.695 120.500 -0.030 0.000 2.296 151 R HA 0.378 4.718 4.340 0.001 0.000 0.323 151 R C 1.918 178.197 176.300 -0.034 0.000 1.067 151 R CA -0.091 56.001 56.100 -0.014 0.000 0.946 151 R CB 0.397 30.707 30.300 0.018 0.000 0.991 151 R HN 0.554 nan 8.270 nan 0.000 0.448 152 M N 2.054 121.643 119.600 -0.019 0.000 2.213 152 M HA -0.178 4.303 4.480 0.001 0.000 0.263 152 M C 1.345 177.668 176.300 0.038 0.000 1.062 152 M CA 1.466 56.771 55.300 0.009 0.000 1.105 152 M CB -0.213 32.421 32.600 0.056 0.000 1.385 152 M HN 0.558 nan 8.290 nan 0.000 0.417 153 N N -0.760 117.961 118.700 0.035 0.000 2.322 153 N HA 0.038 4.779 4.740 0.001 0.000 0.194 153 N C 0.425 175.960 175.510 0.042 0.000 1.126 153 N CA 0.248 53.324 53.050 0.044 0.000 0.845 153 N CB 0.437 38.949 38.487 0.040 0.000 0.976 153 N HN 0.179 nan 8.380 nan 0.000 0.475 154 S N -0.251 115.469 115.700 0.034 0.000 3.952 154 S HA 0.239 4.709 4.470 0.001 0.000 0.293 154 S C -1.663 172.962 174.600 0.042 0.000 1.090 154 S CA -0.587 57.639 58.200 0.043 0.000 1.264 154 S CB -0.033 63.193 63.200 0.044 0.000 1.393 154 S HN 0.072 nan 8.310 nan 0.000 0.757 155 D N 1.263 121.702 120.400 0.065 0.000 2.358 155 D HA 0.442 5.083 4.640 0.001 0.000 0.258 155 D C -0.002 176.353 176.300 0.092 0.000 1.223 155 D CA 0.268 54.325 54.000 0.095 0.000 0.886 155 D CB 0.174 41.053 40.800 0.132 0.000 1.120 155 D HN 0.718 nan 8.370 nan 0.000 0.482 156 C N 1.451 120.741 119.300 -0.016 0.000 3.318 156 C HA 0.832 5.292 4.460 0.001 0.000 0.329 156 C C -1.613 173.228 174.990 -0.248 0.000 1.449 156 C CA -1.246 57.643 59.018 -0.216 0.000 1.397 156 C CB 0.495 28.004 27.740 -0.385 0.000 1.810 156 C HN 0.767 nan 8.230 nan 0.000 0.449 157 W N 0.616 121.481 121.300 -0.725 0.000 2.957 157 W HA 0.697 5.358 4.660 0.001 0.000 0.336 157 W C -2.000 174.094 176.519 -0.709 0.000 1.087 157 W CA -0.630 56.377 57.345 -0.564 0.000 1.235 157 W CB 1.249 30.586 29.460 -0.206 0.000 1.399 157 W HN 0.795 nan 8.180 nan 0.000 0.480 158 Y N 5.927 125.670 120.300 -0.928 0.000 2.420 158 Y HA 0.711 5.261 4.550 0.001 0.000 0.334 158 Y C -0.406 174.674 175.900 -1.367 0.000 1.094 158 Y CA -1.252 56.117 58.100 -1.218 0.000 1.126 158 Y CB 1.825 39.217 38.460 -1.779 0.000 1.217 158 Y HN 0.310 nan 8.280 nan 0.000 0.462 159 L N 3.520 124.375 121.223 -0.614 0.000 2.464 159 L HA 0.498 4.838 4.340 0.001 0.000 0.266 159 L C -2.228 174.838 176.870 0.326 0.000 0.965 159 L CA -0.914 53.735 54.840 -0.317 0.000 0.833 159 L CB 1.636 43.459 42.059 -0.393 0.000 1.296 159 L HN 0.635 nan 8.230 nan 0.000 0.405 160 Y N 3.597 124.075 120.300 0.297 0.000 2.331 160 Y HA 0.707 5.257 4.550 0.001 0.000 0.334 160 Y C -0.538 175.532 175.900 0.284 0.000 0.960 160 Y CA -0.114 58.203 58.100 0.363 0.000 1.130 160 Y CB 1.737 40.469 38.460 0.454 0.000 1.164 160 Y HN 0.787 nan 8.280 nan 0.000 0.458 161 T N 5.760 120.314 114.554 0.000 0.000 2.887 161 T HA 0.600 4.950 4.350 0.001 0.000 0.292 161 T C -1.502 173.050 174.700 -0.248 0.000 1.087 161 T CA -0.696 61.381 62.100 -0.039 0.000 1.009 161 T CB 0.917 69.650 68.868 -0.226 0.000 1.203 161 T HN 0.593 nan 8.240 nan 0.000 0.518 162 L N 2.561 123.625 121.223 -0.264 0.000 2.309 162 L HA 0.479 4.820 4.340 0.001 0.000 0.282 162 L C -0.522 176.118 176.870 -0.382 0.000 1.036 162 L CA -0.859 53.703 54.840 -0.463 0.000 0.806 162 L CB 1.459 43.117 42.059 -0.668 0.000 1.220 162 L HN 0.630 nan 8.230 nan 0.000 0.429 163 D N 2.935 123.082 120.400 -0.422 0.000 2.456 163 D HA 0.267 4.908 4.640 0.001 0.000 0.219 163 D C -1.077 175.042 176.300 -0.302 0.000 1.126 163 D CA -0.167 53.702 54.000 -0.218 0.000 0.890 163 D CB 0.222 40.952 40.800 -0.117 0.000 1.025 163 D HN 0.052 nan 8.370 nan 0.000 0.511 164 F N 4.263 124.209 119.950 -0.007 0.000 2.361 164 F HA 0.333 4.861 4.527 0.001 0.000 0.364 164 F C -1.106 174.710 175.800 0.026 0.000 1.120 164 F CA -1.864 56.137 58.000 0.001 0.000 1.102 164 F CB 1.499 40.497 39.000 -0.004 0.000 1.183 164 F HN 0.280 nan 8.300 nan 0.000 0.476 165 P HA -0.114 nan 4.420 nan 0.000 0.208 165 P C -0.203 177.172 177.300 0.125 0.000 1.195 165 P CA 1.306 64.478 63.100 0.120 0.000 0.927 165 P CB 0.306 32.057 31.700 0.085 0.000 0.778 172 Q N 0.890 120.705 119.800 0.025 0.000 2.492 172 Q HA 0.382 4.723 4.340 0.001 0.000 0.238 172 Q C -2.716 173.302 176.000 0.030 0.000 1.045 172 Q CA -0.875 54.946 55.803 0.029 0.000 0.934 172 Q CB -1.130 27.632 28.738 0.041 0.000 1.276 172 Q HN 0.420 nan 8.270 nan 0.000 0.521 173 P HA 0.064 nan 4.420 nan 0.000 0.261 173 P C -1.242 176.099 177.300 0.069 0.000 1.183 173 P CA 0.678 63.801 63.100 0.039 0.000 0.761 173 P CB 0.364 32.087 31.700 0.037 0.000 0.785 174 D N 1.878 122.335 120.400 0.094 0.000 2.859 174 D HA 0.426 5.067 4.640 0.001 0.000 0.223 174 D C -1.510 174.933 176.300 0.238 0.000 1.218 174 D CA -0.369 53.733 54.000 0.170 0.000 0.850 174 D CB 1.231 42.178 40.800 0.246 0.000 1.656 174 D HN 0.214 nan 8.370 nan 0.000 0.484 175 Q N 1.067 120.984 119.800 0.195 0.000 2.527 175 Q HA 0.551 4.892 4.340 0.001 0.000 0.280 175 Q C -1.691 174.341 176.000 0.052 0.000 0.977 175 Q CA -0.763 55.145 55.803 0.176 0.000 0.837 175 Q CB 1.304 30.143 28.738 0.168 0.000 1.454 175 Q HN 0.354 nan 8.270 nan 0.000 0.387 176 T N 1.874 116.435 114.554 0.011 0.000 2.991 176 T HA 0.547 4.898 4.350 0.001 0.000 0.303 176 T C -1.214 173.420 174.700 -0.110 0.000 1.015 176 T CA -0.569 61.491 62.100 -0.066 0.000 1.007 176 T CB 1.255 70.081 68.868 -0.070 0.000 1.034 176 T HN 0.568 nan 8.240 nan 0.000 0.446 177 L N 2.741 123.835 121.223 -0.215 0.000 2.341 177 L HA 0.718 5.059 4.340 0.001 0.000 0.278 177 L C -0.712 176.098 176.870 -0.099 0.000 1.005 177 L CA -0.156 54.532 54.840 -0.253 0.000 0.818 177 L CB 1.429 43.225 42.059 -0.439 0.000 1.259 177 L HN 0.610 nan 8.230 nan 0.000 0.418 178 E N 5.469 125.636 120.200 -0.056 0.000 2.238 178 E HA 0.553 4.904 4.350 0.001 0.000 0.267 178 E C -1.298 175.329 176.600 0.045 0.000 0.887 178 E CA -0.575 55.842 56.400 0.028 0.000 0.769 178 E CB 2.614 32.347 29.700 0.055 0.000 1.187 178 E HN 0.541 nan 8.360 nan 0.000 0.416 179 I N 3.908 124.554 120.570 0.127 0.000 2.448 179 I HA 0.253 4.423 4.170 0.001 0.000 0.281 179 I C -0.889 175.242 176.117 0.023 0.000 1.027 179 I CA -0.475 60.864 61.300 0.065 0.000 1.111 179 I CB 0.939 38.933 38.000 -0.011 0.000 1.236 179 I HN 0.284 nan 8.210 nan 0.000 0.452 180 L N 6.933 128.181 121.223 0.042 0.000 2.276 180 L HA 0.577 4.917 4.340 0.001 0.000 0.286 180 L C -0.364 176.476 176.870 -0.051 0.000 1.024 180 L CA -0.286 54.536 54.840 -0.029 0.000 0.826 180 L CB 0.980 43.149 42.059 0.183 0.000 1.211 180 L HN 0.545 nan 8.230 nan 0.000 0.422 181 M N 2.032 121.448 119.600 -0.305 0.000 2.508 181 M HA 0.571 5.051 4.480 0.001 0.000 0.327 181 M C -0.339 175.872 176.300 -0.147 0.000 1.160 181 M CA -0.136 55.074 55.300 -0.150 0.000 0.980 181 M CB 2.315 34.792 32.600 -0.205 0.000 1.693 181 M HN 0.466 nan 8.290 nan 0.000 0.452 182 S N -0.040 115.720 115.700 0.100 0.000 2.697 182 S HA 0.422 4.892 4.470 0.001 0.000 0.289 182 S C -0.947 173.758 174.600 0.174 0.000 1.149 182 S CA -1.052 57.266 58.200 0.196 0.000 0.850 182 S CB 1.637 65.007 63.200 0.283 0.000 1.151 182 S HN 0.784 nan 8.310 nan 0.000 0.491 183 E N 0.401 120.703 120.200 0.171 0.000 2.252 183 E HA -0.208 4.143 4.350 0.001 0.000 0.218 183 E C -1.045 175.638 176.600 0.137 0.000 1.253 183 E CA 0.091 56.578 56.400 0.144 0.000 0.705 183 E CB -1.612 28.175 29.700 0.145 0.000 1.172 183 E HN 0.299 nan 8.360 nan 0.000 0.369 184 L N 0.453 121.752 121.223 0.127 0.000 2.436 184 L HA 0.179 4.519 4.340 0.001 0.000 0.265 184 L C 0.848 177.792 176.870 0.124 0.000 1.168 184 L CA -0.155 54.765 54.840 0.133 0.000 0.815 184 L CB 0.409 42.549 42.059 0.134 0.000 1.109 184 L HN 0.102 nan 8.230 nan 0.000 0.462 185 D N 2.014 122.489 120.400 0.126 0.000 2.487 185 D HA -0.001 4.639 4.640 0.001 0.000 0.243 185 D C -1.699 174.661 176.300 0.100 0.000 1.154 185 D CA -0.746 53.311 54.000 0.096 0.000 0.876 185 D CB 1.020 41.871 40.800 0.084 0.000 1.161 185 D HN 0.250 nan 8.370 nan 0.000 0.478 186 P HA -0.180 nan 4.420 nan 0.000 0.215 186 P C 0.857 178.187 177.300 0.051 0.000 1.153 186 P CA 1.625 64.759 63.100 0.058 0.000 0.853 186 P CB 0.078 31.793 31.700 0.024 0.000 0.788 187 A N -0.744 122.095 122.820 0.031 0.000 1.902 187 A HA -0.153 4.168 4.320 0.001 0.000 0.217 187 A C 2.323 179.922 177.584 0.025 0.000 1.181 187 A CA 1.773 53.816 52.037 0.009 0.000 0.623 187 A CB -1.690 17.307 19.000 -0.005 0.000 0.818 187 A HN 0.026 nan 8.150 nan 0.000 0.443 188 V N 0.001 119.956 119.914 0.069 0.000 2.295 188 V HA -0.281 3.839 4.120 0.001 0.000 0.246 188 V C 2.643 178.868 176.094 0.217 0.000 1.049 188 V CA 1.975 64.343 62.300 0.113 0.000 1.024 188 V CB -0.678 31.249 31.823 0.172 0.000 0.648 188 V HN 0.502 nan 8.190 nan 0.000 0.447 189 M N -0.149 119.618 119.600 0.280 0.000 2.279 189 M HA -0.180 4.300 4.480 0.001 0.000 0.264 189 M C 1.963 178.500 176.300 0.395 0.000 1.062 189 M CA 1.662 57.213 55.300 0.418 0.000 1.099 189 M CB -1.417 31.373 32.600 0.317 0.000 1.394 189 M HN 0.461 nan 8.290 nan 0.000 0.426 190 D N 0.194 120.700 120.400 0.178 0.000 2.263 190 D HA -0.171 4.469 4.640 0.001 0.000 0.208 190 D C 1.880 178.218 176.300 0.064 0.000 0.971 190 D CA 1.009 55.059 54.000 0.083 0.000 0.867 190 D CB 0.158 40.920 40.800 -0.062 0.000 0.929 190 D HN 0.461 nan 8.370 nan 0.000 0.492 191 Q N -1.059 118.655 119.800 -0.143 0.000 2.291 191 Q HA -0.087 4.253 4.340 0.001 0.000 0.205 191 Q C 0.636 176.319 176.000 -0.528 0.000 0.970 191 Q CA 0.673 56.214 55.803 -0.437 0.000 0.876 191 Q CB -0.023 28.229 28.738 -0.810 0.000 0.935 191 Q HN 0.446 nan 8.270 nan 0.000 0.455 192 F N -0.750 119.303 119.950 0.172 0.000 2.713 192 F HA 0.201 4.728 4.527 0.001 0.000 0.294 192 F C -0.393 175.479 175.800 0.120 0.000 1.152 192 F CA -0.454 57.630 58.000 0.141 0.000 1.385 192 F CB 0.262 39.325 39.000 0.106 0.000 0.981 192 F HN -0.081 nan 8.300 nan 0.000 0.514 193 Y N 0.350 120.734 120.300 0.139 0.000 2.364 193 Y HA 0.432 4.983 4.550 0.001 0.000 0.340 193 Y C 0.403 176.356 175.900 0.088 0.000 0.975 193 Y CA -1.603 56.572 58.100 0.124 0.000 1.089 193 Y CB 1.161 39.668 38.460 0.078 0.000 1.192 193 Y HN -0.059 nan 8.280 nan 0.000 0.454 194 M N 4.488 124.213 119.600 0.209 0.000 2.260 194 M HA 0.078 4.558 4.480 0.001 0.000 0.348 194 M C -0.626 175.749 176.300 0.124 0.000 1.342 194 M CA 1.154 56.539 55.300 0.142 0.000 1.040 194 M CB 0.175 32.843 32.600 0.113 0.000 1.810 194 M HN 0.533 nan 8.290 nan 0.000 0.453 195 K N 1.812 122.261 120.400 0.082 0.000 2.422 195 K HA 0.317 4.637 4.320 0.001 0.000 0.251 195 K C -1.400 175.223 176.600 0.038 0.000 0.933 195 K CA -1.082 55.238 56.287 0.055 0.000 0.798 195 K CB 1.730 34.252 32.500 0.036 0.000 1.238 195 K HN 0.504 nan 8.250 nan 0.000 0.428 196 D N 0.947 121.365 120.400 0.030 0.000 2.493 196 D HA 0.059 4.700 4.640 0.001 0.000 0.240 196 D C 1.261 177.571 176.300 0.016 0.000 1.142 196 D CA 1.542 55.556 54.000 0.023 0.000 0.872 196 D CB 0.927 41.738 40.800 0.019 0.000 1.173 196 D HN 0.842 nan 8.370 nan 0.000 0.467 197 G N 1.310 110.119 108.800 0.015 0.000 2.184 197 G HA2 -0.259 3.701 3.960 0.001 0.000 0.264 197 G HA3 -0.259 3.701 3.960 0.001 0.000 0.264 197 G C 0.232 175.138 174.900 0.011 0.000 0.975 197 G CA 0.239 45.346 45.100 0.011 0.000 0.642 197 G HN 0.502 nan 8.290 nan 0.000 0.536 198 V N 2.287 122.210 119.914 0.015 0.000 2.347 198 V HA 0.660 4.780 4.120 0.001 0.000 0.280 198 V C 0.885 176.996 176.094 0.027 0.000 1.021 198 V CA 0.000 62.310 62.300 0.016 0.000 0.847 198 V CB 1.218 33.047 31.823 0.010 0.000 0.990 198 V HN 0.695 nan 8.190 nan 0.000 0.444 199 T N 2.162 116.733 114.554 0.027 0.000 2.881 199 T HA 0.602 4.953 4.350 0.001 0.000 0.278 199 T C 1.365 176.104 174.700 0.064 0.000 0.982 199 T CA 0.080 62.201 62.100 0.035 0.000 0.989 199 T CB 1.816 70.699 68.868 0.025 0.000 1.058 199 T HN 0.676 nan 8.240 nan 0.000 0.529 200 A N 0.544 123.407 122.820 0.072 0.000 1.933 200 A HA -0.037 4.283 4.320 0.001 0.000 0.218 200 A C 2.339 180.017 177.584 0.157 0.000 1.175 200 A CA 1.852 53.973 52.037 0.139 0.000 0.628 200 A CB -0.929 18.103 19.000 0.054 0.000 0.814 200 A HN 0.967 nan 8.150 nan 0.000 0.444 201 K N -0.460 119.991 120.400 0.085 0.000 2.057 201 K HA -0.190 4.130 4.320 0.001 0.000 0.207 201 K C 1.359 178.004 176.600 0.075 0.000 1.049 201 K CA 1.622 57.955 56.287 0.077 0.000 0.931 201 K CB -0.184 32.342 32.500 0.043 0.000 0.714 201 K HN 0.391 nan 8.250 nan 0.000 0.440 202 D N 0.270 120.703 120.400 0.054 0.000 2.104 202 D HA -0.158 4.483 4.640 0.001 0.000 0.194 202 D C 1.983 178.297 176.300 0.024 0.000 0.994 202 D CA 1.236 55.254 54.000 0.030 0.000 0.830 202 D CB -0.318 40.492 40.800 0.015 0.000 0.959 202 D HN 0.032 nan 8.370 nan 0.000 0.452 203 V N 1.146 121.082 119.914 0.037 0.000 2.287 203 V HA -0.254 3.867 4.120 0.001 0.000 0.248 203 V C 2.541 178.648 176.094 0.022 0.000 1.053 203 V CA 2.038 64.329 62.300 -0.015 0.000 1.027 203 V CB -0.922 30.912 31.823 0.017 0.000 0.646 203 V HN 0.229 nan 8.190 nan 0.000 0.447 204 T N -0.383 114.259 114.554 0.147 0.000 2.720 204 T HA -0.270 4.081 4.350 0.001 0.000 0.268 204 T C 2.020 176.787 174.700 0.111 0.000 1.037 204 T CA 2.060 64.272 62.100 0.186 0.000 1.144 204 T CB -0.246 68.772 68.868 0.250 0.000 0.864 204 T HN 0.453 nan 8.240 nan 0.000 0.444 205 R N 0.981 121.526 120.500 0.075 0.000 2.057 205 R HA -0.044 4.297 4.340 0.001 0.000 0.229 205 R C 2.284 178.588 176.300 0.007 0.000 1.136 205 R CA 1.511 57.640 56.100 0.047 0.000 0.952 205 R CB -0.121 30.202 30.300 0.039 0.000 0.848 205 R HN 0.429 nan 8.270 nan 0.000 0.430 206 E N 0.372 120.562 120.200 -0.017 0.000 2.204 206 E HA -0.138 4.213 4.350 0.001 0.000 0.195 206 E C 1.806 178.357 176.600 -0.081 0.000 0.990 206 E CA 1.538 57.908 56.400 -0.050 0.000 0.821 206 E CB 0.048 29.711 29.700 -0.061 0.000 0.750 206 E HN 0.467 nan 8.360 nan 0.000 0.477 207 S N -0.920 114.724 115.700 -0.093 0.000 2.522 207 S HA 0.109 4.580 4.470 0.001 0.000 0.227 207 S C 1.708 176.238 174.600 -0.116 0.000 0.986 207 S CA 0.431 58.558 58.200 -0.122 0.000 0.929 207 S CB 0.404 63.544 63.200 -0.100 0.000 0.769 207 S HN 0.387 nan 8.310 nan 0.000 0.529 208 G N 1.068 109.826 108.800 -0.070 0.000 2.175 208 G HA2 -0.243 3.717 3.960 0.001 0.000 0.244 208 G HA3 -0.243 3.717 3.960 0.001 0.000 0.244 208 G C 0.619 175.497 174.900 -0.037 0.000 0.982 208 G CA 0.250 45.304 45.100 -0.075 0.000 0.641 208 G HN 0.519 nan 8.290 nan 0.000 0.527 209 I N 0.201 120.786 120.570 0.025 0.000 2.179 209 I HA -0.152 4.019 4.170 0.001 0.000 0.242 209 I C 2.801 179.114 176.117 0.326 0.000 1.088 209 I CA 1.833 63.241 61.300 0.180 0.000 1.357 209 I CB -0.319 37.837 38.000 0.260 0.000 1.051 209 I HN 0.312 nan 8.210 nan 0.000 0.409 210 R N 1.020 121.675 120.500 0.258 0.000 2.103 210 R HA -0.231 4.110 4.340 0.001 0.000 0.242 210 R C 1.310 177.760 176.300 0.250 0.000 1.142 210 R CA 2.152 58.429 56.100 0.294 0.000 0.960 210 R CB -0.227 30.177 30.300 0.173 0.000 0.858 210 R HN 0.331 nan 8.270 nan 0.000 0.439 211 D N 0.381 120.851 120.400 0.117 0.000 2.363 211 D HA -0.035 4.606 4.640 0.001 0.000 0.226 211 D C 1.695 177.971 176.300 -0.041 0.000 1.020 211 D CA 0.283 54.303 54.000 0.034 0.000 0.892 211 D CB 0.091 40.890 40.800 -0.003 0.000 0.900 211 D HN 0.319 nan 8.370 nan 0.000 0.531 212 L N -0.208 120.986 121.223 -0.050 0.000 2.046 212 L HA -0.028 4.313 4.340 0.001 0.000 0.208 212 L C 0.941 177.593 176.870 -0.364 0.000 1.077 212 L CA 1.042 55.759 54.840 -0.205 0.000 0.747 212 L CB 0.057 42.012 42.059 -0.174 0.000 0.896 212 L HN -0.044 nan 8.230 nan 0.000 0.432 213 I N -0.377 119.878 120.570 -0.525 0.000 2.583 213 I HA 0.255 4.425 4.170 0.001 0.000 0.276 213 I C -2.423 173.598 176.117 -0.160 0.000 1.089 213 I CA -1.759 59.218 61.300 -0.537 0.000 1.103 213 I CB 1.502 38.786 38.000 -1.193 0.000 1.209 213 I HN -0.201 nan 8.210 nan 0.000 0.484 214 P HA 0.113 nan 4.420 nan 0.000 0.268 214 P C 0.950 178.287 177.300 0.062 0.000 1.208 214 P CA 0.637 63.754 63.100 0.027 0.000 0.777 214 P CB 0.643 32.339 31.700 -0.007 0.000 0.875 215 G N 0.394 109.249 108.800 0.092 0.000 2.143 215 G HA2 -0.212 3.748 3.960 0.001 0.000 0.248 215 G HA3 -0.212 3.748 3.960 0.001 0.000 0.248 215 G C 0.152 175.138 174.900 0.143 0.000 0.991 215 G CA -0.003 45.154 45.100 0.094 0.000 0.689 215 G HN 0.559 nan 8.290 nan 0.000 0.522 216 S N -0.878 114.957 115.700 0.225 0.000 2.578 216 S HA 0.626 5.096 4.470 0.001 0.000 0.283 216 S C 0.454 175.167 174.600 0.188 0.000 1.195 216 S CA -0.591 57.786 58.200 0.294 0.000 1.050 216 S CB 2.414 65.989 63.200 0.625 0.000 1.012 216 S HN 0.559 nan 8.310 nan 0.000 0.511 217 V N 3.862 123.857 119.914 0.136 0.000 2.461 217 V HA 0.351 4.471 4.120 0.001 0.000 0.275 217 V C -0.122 175.986 176.094 0.023 0.000 1.047 217 V CA -0.160 62.184 62.300 0.073 0.000 0.955 217 V CB 0.385 32.244 31.823 0.060 0.000 0.988 217 V HN 0.693 nan 8.190 nan 0.000 0.471 218 I N 4.051 124.618 120.570 -0.006 0.000 2.474 218 I HA 0.429 4.600 4.170 0.001 0.000 0.294 218 I C -0.753 175.313 176.117 -0.085 0.000 1.005 218 I CA -0.452 60.796 61.300 -0.087 0.000 1.113 218 I CB 2.079 40.036 38.000 -0.071 0.000 1.289 218 I HN 0.492 nan 8.210 nan 0.000 0.436 219 D N 5.710 126.029 120.400 -0.135 0.000 2.453 219 D HA 0.619 5.259 4.640 0.001 0.000 0.238 219 D C -0.969 175.218 176.300 -0.188 0.000 1.088 219 D CA -0.123 53.797 54.000 -0.132 0.000 0.854 219 D CB 1.530 42.252 40.800 -0.129 0.000 1.076 219 D HN 0.606 nan 8.370 nan 0.000 0.533 220 A N 2.728 125.441 122.820 -0.180 0.000 2.374 220 A HA 0.801 5.122 4.320 0.001 0.000 0.317 220 A C -0.414 176.991 177.584 -0.299 0.000 1.094 220 A CA -0.556 51.306 52.037 -0.292 0.000 0.765 220 A CB 1.640 20.534 19.000 -0.176 0.000 1.268 220 A HN 0.393 nan 8.150 nan 0.000 0.438 221 T N 3.063 117.341 114.554 -0.459 0.000 2.916 221 T HA 0.500 4.851 4.350 0.001 0.000 0.298 221 T C -0.630 173.798 174.700 -0.454 0.000 1.031 221 T CA -0.451 61.381 62.100 -0.447 0.000 0.993 221 T CB 1.093 69.614 68.868 -0.578 0.000 1.045 221 T HN 0.570 nan 8.240 nan 0.000 0.454 222 M N 3.215 122.650 119.600 -0.275 0.000 2.238 222 M HA 0.496 4.976 4.480 0.001 0.000 0.350 222 M C -0.939 175.229 176.300 -0.220 0.000 1.138 222 M CA -0.612 54.661 55.300 -0.045 0.000 1.040 222 M CB 0.761 33.418 32.600 0.095 0.000 1.639 222 M HN 0.523 nan 8.290 nan 0.000 0.451 223 F N 1.873 121.865 119.950 0.070 0.000 2.377 223 F HA 0.312 4.840 4.527 0.001 0.000 0.328 223 F C 0.996 176.819 175.800 0.039 0.000 1.094 223 F CA -0.462 57.562 58.000 0.040 0.000 1.093 223 F CB 0.643 39.663 39.000 0.033 0.000 1.214 223 F HN 0.472 nan 8.300 nan 0.000 0.518 224 N N 2.814 121.641 118.700 0.211 0.000 2.422 224 N HA 0.303 5.043 4.740 0.001 0.000 0.266 224 N C -1.469 174.120 175.510 0.132 0.000 1.007 224 N CA -1.777 51.354 53.050 0.136 0.000 0.941 224 N CB 1.033 39.578 38.487 0.096 0.000 1.115 224 N HN 0.340 nan 8.380 nan 0.000 0.492 225 P HA 0.182 nan 4.420 nan 0.000 0.239 225 P C -0.126 177.216 177.300 0.069 0.000 1.188 225 P CA 0.037 63.204 63.100 0.111 0.000 0.794 225 P CB 0.198 31.978 31.700 0.134 0.000 0.937 226 C N -2.556 116.737 119.300 -0.013 0.000 3.236 226 C HA 0.931 5.392 4.460 0.001 0.000 0.312 226 C C -0.054 174.951 174.990 0.025 0.000 1.374 226 C CA -0.097 58.801 59.018 -0.200 0.000 1.455 226 C CB 1.345 28.549 27.740 -0.895 0.000 1.834 226 C HN 0.553 nan 8.230 nan 0.000 0.460 227 G N -0.086 108.767 108.800 0.088 0.000 2.640 227 G HA2 0.421 4.381 3.960 0.001 0.000 0.686 227 G HA3 0.421 4.381 3.960 0.001 0.000 0.686 227 G C -1.628 173.593 174.900 0.535 0.000 1.229 227 G CA -0.116 45.139 45.100 0.259 0.000 0.796 227 G HN 2.374 nan 8.290 nan 0.000 0.654 228 Y N 0.501 121.000 120.300 0.333 0.000 2.519 228 Y HA 0.719 5.269 4.550 0.001 0.000 0.336 228 Y C -0.511 175.547 175.900 0.263 0.000 1.089 228 Y CA -0.396 57.882 58.100 0.297 0.000 1.025 228 Y CB 2.137 40.725 38.460 0.213 0.000 1.318 228 Y HN 1.028 nan 8.280 nan 0.000 0.452 229 S N 5.630 121.169 115.700 -0.269 0.000 2.540 229 S HA 0.789 5.259 4.470 0.001 0.000 0.275 229 S C -1.399 172.832 174.600 -0.614 0.000 1.123 229 S CA -0.709 57.361 58.200 -0.217 0.000 0.907 229 S CB 1.625 65.018 63.200 0.322 0.000 1.081 229 S HN 0.746 nan 8.310 nan 0.000 0.476 230 M N 1.474 120.767 119.600 -0.512 0.000 2.470 230 M HA 0.711 5.191 4.480 0.001 0.000 0.285 230 M C -1.904 174.202 176.300 -0.324 0.000 1.213 230 M CA -0.510 54.549 55.300 -0.402 0.000 0.901 230 M CB 1.420 33.840 32.600 -0.300 0.000 1.718 230 M HN 0.257 nan 8.290 nan 0.000 0.469 231 N N 0.607 119.140 118.700 -0.277 0.000 2.269 231 N HA 0.872 5.613 4.740 0.001 0.000 0.304 231 N C -1.276 174.031 175.510 -0.338 0.000 1.072 231 N CA -0.265 52.680 53.050 -0.174 0.000 0.802 231 N CB 2.411 40.816 38.487 -0.138 0.000 1.348 231 N HN 1.070 nan 8.380 nan 0.000 0.484 232 G N 0.453 108.962 108.800 -0.484 0.000 2.571 232 G HA2 0.773 4.734 3.960 0.001 0.000 0.304 232 G HA3 0.773 4.734 3.960 0.001 0.000 0.304 232 G C -0.972 173.885 174.900 -0.072 0.000 1.314 232 G CA -0.445 44.246 45.100 -0.682 0.000 0.975 232 G HN 0.351 nan 8.290 nan 0.000 0.485 233 M N 1.038 120.727 119.600 0.148 0.000 2.371 233 M HA 0.398 4.878 4.480 0.001 0.000 0.287 233 M C -0.731 175.713 176.300 0.240 0.000 1.149 233 M CA -0.701 54.750 55.300 0.253 0.000 0.929 233 M CB 3.294 36.022 32.600 0.213 0.000 1.683 233 M HN 0.294 nan 8.290 nan 0.000 0.470 234 K N 0.178 120.711 120.400 0.221 0.000 2.156 234 K HA 0.426 4.746 4.320 0.001 0.000 0.250 234 K C 0.866 177.538 176.600 0.119 0.000 0.955 234 K CA -0.401 55.981 56.287 0.158 0.000 0.855 234 K CB 1.788 34.362 32.500 0.125 0.000 1.101 234 K HN 0.814 nan 8.250 nan 0.000 0.434 235 S N 0.375 116.131 115.700 0.093 0.000 2.419 235 S HA -0.189 4.281 4.470 0.001 0.000 0.235 235 S C 1.213 175.857 174.600 0.072 0.000 1.019 235 S CA 1.747 59.993 58.200 0.077 0.000 0.982 235 S CB -0.388 62.849 63.200 0.061 0.000 0.789 235 S HN 0.797 nan 8.310 nan 0.000 0.490 236 D N 0.727 121.167 120.400 0.067 0.000 2.363 236 D HA 0.214 4.855 4.640 0.001 0.000 0.226 236 D C 1.383 177.724 176.300 0.069 0.000 1.020 236 D CA 0.695 54.729 54.000 0.058 0.000 0.892 236 D CB -0.722 40.103 40.800 0.043 0.000 0.900 236 D HN 0.652 nan 8.370 nan 0.000 0.531 237 G N -0.860 107.994 108.800 0.089 0.000 2.179 237 G HA2 -0.236 3.725 3.960 0.001 0.000 0.220 237 G HA3 -0.236 3.725 3.960 0.001 0.000 0.220 237 G C 0.362 175.335 174.900 0.121 0.000 0.990 237 G CA 0.114 45.278 45.100 0.107 0.000 0.646 237 G HN 0.440 nan 8.290 nan 0.000 0.517 238 T N 1.407 116.018 114.554 0.095 0.000 2.901 238 T HA 0.518 4.868 4.350 0.001 0.000 0.301 238 T C -0.091 174.689 174.700 0.135 0.000 1.012 238 T CA 0.915 63.047 62.100 0.053 0.000 1.135 238 T CB 0.565 69.447 68.868 0.023 0.000 0.936 238 T HN 0.835 nan 8.240 nan 0.000 0.539 239 Y N 1.290 121.597 120.300 0.012 0.000 2.570 239 Y HA 0.839 5.390 4.550 0.001 0.000 0.345 239 Y C -1.425 174.516 175.900 0.069 0.000 1.014 239 Y CA -1.900 56.176 58.100 -0.039 0.000 1.063 239 Y CB 1.461 39.592 38.460 -0.549 0.000 1.272 239 Y HN 0.733 nan 8.280 nan 0.000 0.477 240 W N 1.108 122.318 121.300 -0.150 0.000 3.213 240 W HA 0.650 5.310 4.660 0.001 0.000 0.318 240 W C -2.323 174.208 176.519 0.020 0.000 1.248 240 W CA -1.155 56.034 57.345 -0.259 0.000 1.187 240 W CB 1.304 30.598 29.460 -0.278 0.000 1.403 240 W HN 0.914 nan 8.180 nan 0.000 0.556 241 T N 2.196 116.789 114.554 0.064 0.000 2.956 241 T HA 0.713 5.064 4.350 0.001 0.000 0.312 241 T C -1.622 173.041 174.700 -0.061 0.000 1.151 241 T CA -0.363 61.751 62.100 0.024 0.000 1.024 241 T CB 1.291 70.332 68.868 0.287 0.000 1.140 241 T HN 0.423 nan 8.240 nan 0.000 0.473 242 I N 4.561 125.020 120.570 -0.184 0.000 2.533 242 I HA 0.482 4.652 4.170 0.001 0.000 0.290 242 I C -0.756 175.117 176.117 -0.406 0.000 1.056 242 I CA -0.913 60.334 61.300 -0.090 0.000 1.057 242 I CB 1.998 40.130 38.000 0.219 0.000 1.240 242 I HN 0.602 nan 8.210 nan 0.000 0.423 243 H N 6.811 125.920 119.070 0.066 0.000 2.689 243 H HA 0.581 5.137 4.556 0.001 0.000 0.346 243 H C -1.030 174.297 175.328 -0.002 0.000 1.037 243 H CA -0.484 55.605 56.048 0.068 0.000 1.234 243 H CB 2.598 32.404 29.762 0.074 0.000 1.572 243 H HN 0.373 nan 8.280 nan 0.000 0.524 244 I N 2.276 122.911 120.570 0.108 0.000 2.436 244 I HA 0.173 4.343 4.170 0.001 0.000 0.289 244 I C -0.058 176.097 176.117 0.064 0.000 1.010 244 I CA -0.411 60.864 61.300 -0.041 0.000 1.098 244 I CB 2.131 39.918 38.000 -0.355 0.000 1.266 244 I HN 0.391 nan 8.210 nan 0.000 0.434 245 T N 7.334 121.945 114.554 0.095 0.000 3.053 245 T HA 0.255 4.606 4.350 0.001 0.000 0.363 245 T C -1.755 173.009 174.700 0.108 0.000 1.239 245 T CA -1.081 61.105 62.100 0.143 0.000 1.071 245 T CB 1.128 70.151 68.868 0.258 0.000 1.089 245 T HN 0.461 nan 8.240 nan 0.000 0.527 246 P HA 0.043 nan 4.420 nan 0.000 0.236 246 P C 0.026 177.387 177.300 0.101 0.000 1.177 246 P CA 0.211 63.387 63.100 0.126 0.000 0.773 246 P CB 0.325 32.148 31.700 0.204 0.000 0.878 247 E N 2.584 122.732 120.200 -0.087 0.000 2.585 247 E HA -0.032 4.319 4.350 0.001 0.000 0.252 247 E C -1.185 175.210 176.600 -0.342 0.000 0.981 247 E CA -0.932 55.306 56.400 -0.269 0.000 0.943 247 E CB -0.024 29.205 29.700 -0.785 0.000 0.923 247 E HN 0.280 nan 8.360 nan 0.000 0.486 248 P HA -0.201 nan 4.420 nan 0.000 0.218 248 P C 0.225 177.455 177.300 -0.117 0.000 1.146 248 P CA 1.237 64.286 63.100 -0.084 0.000 0.813 248 P CB 0.407 32.092 31.700 -0.025 0.000 0.778 249 E N -0.621 119.437 120.200 -0.236 0.000 2.274 249 E HA -0.043 4.307 4.350 0.001 0.000 0.194 249 E C 0.664 177.309 176.600 0.076 0.000 0.996 249 E CA 0.849 57.210 56.400 -0.064 0.000 0.840 249 E CB -0.520 29.215 29.700 0.058 0.000 0.772 249 E HN 0.536 nan 8.360 nan 0.000 0.491 250 F N -1.891 118.115 119.950 0.094 0.000 2.496 250 F HA 0.354 4.881 4.527 0.001 0.000 0.373 250 F C -0.331 175.546 175.800 0.128 0.000 1.379 250 F CA -1.313 56.742 58.000 0.091 0.000 1.066 250 F CB -0.703 38.328 39.000 0.053 0.000 1.338 250 F HN -0.194 nan 8.300 nan 0.000 0.505 251 S N 0.638 116.389 115.700 0.085 0.000 2.552 251 S HA 0.347 4.817 4.470 0.001 0.000 0.289 251 S C -0.930 173.838 174.600 0.280 0.000 1.304 251 S CA 0.126 58.407 58.200 0.135 0.000 1.063 251 S CB 0.952 64.206 63.200 0.091 0.000 0.848 251 S HN 0.575 nan 8.310 nan 0.000 0.499 252 Y N 1.302 121.652 120.300 0.083 0.000 2.480 252 Y HA 0.537 5.087 4.550 0.001 0.000 0.329 252 Y C -1.598 174.290 175.900 -0.021 0.000 1.127 252 Y CA -0.914 57.223 58.100 0.062 0.000 1.037 252 Y CB 1.555 40.080 38.460 0.109 0.000 1.320 252 Y HN 0.700 nan 8.280 nan 0.000 0.446 253 V N 4.793 124.333 119.914 -0.623 0.000 2.686 253 V HA 0.601 4.721 4.120 0.001 0.000 0.306 253 V C -0.983 174.698 176.094 -0.690 0.000 1.065 253 V CA -0.579 61.360 62.300 -0.602 0.000 0.894 253 V CB 1.962 33.295 31.823 -0.817 0.000 1.004 253 V HN 0.803 nan 8.190 nan 0.000 0.424 254 S N 4.238 119.733 115.700 -0.341 0.000 2.503 254 S HA 0.866 5.337 4.470 0.001 0.000 0.301 254 S C -1.146 173.468 174.600 0.022 0.000 1.087 254 S CA -0.590 57.536 58.200 -0.123 0.000 1.042 254 S CB 2.005 65.283 63.200 0.130 0.000 1.043 254 S HN 0.735 nan 8.310 nan 0.000 0.489 255 F N 1.487 121.394 119.950 -0.072 0.000 2.539 255 F HA 0.674 5.202 4.527 0.001 0.000 0.318 255 F C -0.637 175.193 175.800 0.051 0.000 1.135 255 F CA -0.423 57.585 58.000 0.013 0.000 0.915 255 F CB 1.605 40.603 39.000 -0.003 0.000 1.176 255 F HN 0.908 nan 8.300 nan 0.000 0.440 256 E N 4.187 124.053 120.200 -0.557 0.000 2.314 256 E HA 0.582 4.932 4.350 0.001 0.000 0.272 256 E C -1.793 174.440 176.600 -0.613 0.000 0.884 256 E CA -0.564 55.611 56.400 -0.376 0.000 0.753 256 E CB 2.433 32.112 29.700 -0.035 0.000 1.213 256 E HN 0.739 nan 8.360 nan 0.000 0.432 257 T N 1.384 115.623 114.554 -0.526 0.000 2.830 257 T HA 0.214 4.564 4.350 0.001 0.000 0.322 257 T C -1.021 173.332 174.700 -0.578 0.000 1.501 257 T CA -0.597 61.105 62.100 -0.662 0.000 1.036 257 T CB 0.816 69.413 68.868 -0.452 0.000 1.379 257 T HN 0.605 nan 8.240 nan 0.000 0.493 258 N N 2.875 121.124 118.700 -0.751 0.000 2.234 258 N HA 0.153 4.893 4.740 0.001 0.000 0.227 258 N C 0.154 175.567 175.510 -0.162 0.000 1.151 258 N CA -0.426 52.406 53.050 -0.363 0.000 0.865 258 N CB -0.232 38.090 38.487 -0.275 0.000 1.066 258 N HN 0.439 nan 8.380 nan 0.000 0.515 259 L N 1.522 122.656 121.223 -0.148 0.000 2.540 259 L HA 0.111 4.451 4.340 0.001 0.000 0.276 259 L C 0.355 177.272 176.870 0.078 0.000 1.212 259 L CA 0.187 55.000 54.840 -0.044 0.000 0.893 259 L CB 0.428 42.450 42.059 -0.062 0.000 1.138 259 L HN 0.156 nan 8.230 nan 0.000 0.491 260 S N 4.672 120.387 115.700 0.025 0.000 2.499 260 S HA 0.422 4.893 4.470 0.001 0.000 0.275 260 S C -0.476 174.068 174.600 -0.094 0.000 1.257 260 S CA -0.566 57.651 58.200 0.029 0.000 1.050 260 S CB 0.103 63.309 63.200 0.009 0.000 0.937 260 S HN 0.728 nan 8.310 nan 0.000 0.490 261 Q N 2.729 122.388 119.800 -0.236 0.000 2.379 261 Q HA 0.299 4.640 4.340 0.001 0.000 0.278 261 Q C 0.444 176.199 176.000 -0.407 0.000 1.068 261 Q CA -0.661 54.853 55.803 -0.482 0.000 0.816 261 Q CB 1.556 29.672 28.738 -1.037 0.000 1.387 261 Q HN 0.636 nan 8.270 nan 0.000 0.413 262 T N 0.067 114.449 114.554 -0.287 0.000 2.942 262 T HA -0.000 4.351 4.350 0.001 0.000 0.265 262 T C 0.626 175.209 174.700 -0.194 0.000 1.062 262 T CA 1.115 63.108 62.100 -0.178 0.000 1.139 262 T CB 0.177 68.971 68.868 -0.124 0.000 0.883 262 T HN 0.421 nan 8.240 nan 0.000 0.468 263 S N -0.876 114.641 115.700 -0.304 0.000 2.543 263 S HA 0.425 4.896 4.470 0.001 0.000 0.271 263 S C -0.974 173.401 174.600 -0.376 0.000 1.148 263 S CA -0.749 57.315 58.200 -0.227 0.000 0.914 263 S CB 0.771 63.897 63.200 -0.123 0.000 1.096 263 S HN 0.219 nan 8.310 nan 0.000 0.471 264 Y N 2.080 122.339 120.300 -0.069 0.000 2.461 264 Y HA 0.161 4.712 4.550 0.001 0.000 0.277 264 Y C 1.517 177.358 175.900 -0.099 0.000 1.182 264 Y CA -0.185 57.866 58.100 -0.081 0.000 1.276 264 Y CB 0.111 38.527 38.460 -0.073 0.000 1.087 264 Y HN 0.598 nan 8.280 nan 0.000 0.519 265 D N 0.510 120.900 120.400 -0.016 0.000 2.104 265 D HA -0.195 4.445 4.640 0.001 0.000 0.194 265 D C 1.573 177.820 176.300 -0.089 0.000 0.994 265 D CA 1.692 55.663 54.000 -0.049 0.000 0.830 265 D CB -0.103 40.666 40.800 -0.051 0.000 0.959 265 D HN 0.307 nan 8.370 nan 0.000 0.452 266 D N -0.110 120.228 120.400 -0.105 0.000 2.097 266 D HA -0.111 4.529 4.640 0.001 0.000 0.195 266 D C 2.176 178.390 176.300 -0.144 0.000 0.989 266 D CA 0.338 54.265 54.000 -0.122 0.000 0.827 266 D CB -0.404 40.321 40.800 -0.124 0.000 0.966 266 D HN 0.112 nan 8.370 nan 0.000 0.456 267 L N 1.025 122.167 121.223 -0.135 0.000 2.017 267 L HA -0.100 4.240 4.340 0.001 0.000 0.208 267 L C 2.195 178.929 176.870 -0.227 0.000 1.073 267 L CA 1.314 56.058 54.840 -0.160 0.000 0.745 267 L CB -0.525 41.496 42.059 -0.062 0.000 0.894 267 L HN -0.003 nan 8.230 nan 0.000 0.432 268 I N -0.737 119.730 120.570 -0.173 0.000 2.226 268 I HA -0.322 3.848 4.170 0.001 0.000 0.245 268 I C 2.727 178.644 176.117 -0.334 0.000 1.100 268 I CA 1.529 62.673 61.300 -0.259 0.000 1.374 268 I CB -0.385 37.508 38.000 -0.178 0.000 1.057 268 I HN 0.326 nan 8.210 nan 0.000 0.413 269 R N 1.527 121.876 120.500 -0.251 0.000 2.091 269 R HA -0.196 4.145 4.340 0.001 0.000 0.238 269 R C 2.266 178.426 176.300 -0.233 0.000 1.136 269 R CA 1.600 57.562 56.100 -0.230 0.000 0.959 269 R CB -0.058 30.148 30.300 -0.156 0.000 0.856 269 R HN 0.262 nan 8.270 nan 0.000 0.437 270 K N -0.193 120.067 120.400 -0.233 0.000 2.057 270 K HA -0.091 4.230 4.320 0.001 0.000 0.207 270 K C 2.046 178.473 176.600 -0.288 0.000 1.049 270 K CA 1.571 57.718 56.287 -0.234 0.000 0.931 270 K CB -0.053 32.312 32.500 -0.224 0.000 0.714 270 K HN 0.062 nan 8.250 nan 0.000 0.440 271 V N 1.122 120.815 119.914 -0.368 0.000 2.343 271 V HA -0.211 3.910 4.120 0.001 0.000 0.247 271 V C 2.295 178.237 176.094 -0.254 0.000 1.051 271 V CA 1.445 63.522 62.300 -0.372 0.000 1.036 271 V CB -0.296 31.170 31.823 -0.595 0.000 0.654 271 V HN 0.078 nan 8.190 nan 0.000 0.451 272 V N -0.115 119.577 119.914 -0.369 0.000 2.407 272 V HA -0.261 3.859 4.120 0.001 0.000 0.248 272 V C 2.400 178.390 176.094 -0.174 0.000 1.055 272 V CA 2.027 64.100 62.300 -0.378 0.000 1.049 272 V CB -0.630 30.823 31.823 -0.618 0.000 0.662 272 V HN 0.631 nan 8.190 nan 0.000 0.455 273 E N -0.387 119.709 120.200 -0.174 0.000 2.150 273 E HA -0.144 4.207 4.350 0.001 0.000 0.193 273 E C 2.250 178.754 176.600 -0.159 0.000 0.985 273 E CA 1.186 57.514 56.400 -0.121 0.000 0.814 273 E CB -0.104 29.523 29.700 -0.122 0.000 0.752 273 E HN 0.453 nan 8.360 nan 0.000 0.466 274 V N 0.317 120.069 119.914 -0.270 0.000 2.307 274 V HA -0.208 3.913 4.120 0.001 0.000 0.245 274 V C 1.692 177.501 176.094 -0.475 0.000 1.045 274 V CA 1.687 63.722 62.300 -0.442 0.000 1.024 274 V CB -0.334 31.060 31.823 -0.714 0.000 0.651 274 V HN 0.223 nan 8.190 nan 0.000 0.449 275 F N -0.605 119.304 119.950 -0.069 0.000 2.698 275 F HA 0.234 4.761 4.527 0.001 0.000 0.295 275 F C 1.218 177.015 175.800 -0.005 0.000 1.124 275 F CA -0.081 57.899 58.000 -0.033 0.000 1.426 275 F CB -0.099 38.845 39.000 -0.092 0.000 1.120 275 F HN -0.032 nan 8.300 nan 0.000 0.583 276 K N 0.695 121.168 120.400 0.122 0.000 3.451 276 K HA -0.175 4.145 4.320 0.001 0.000 0.273 276 K C -2.700 174.012 176.600 0.187 0.000 0.944 276 K CA -0.141 56.228 56.287 0.136 0.000 0.734 276 K CB -1.665 30.891 32.500 0.093 0.000 1.437 276 K HN 0.197 nan 8.250 nan 0.000 0.454 277 P HA 0.016 nan 4.420 nan 0.000 0.277 277 P C 0.804 178.332 177.300 0.379 0.000 1.240 277 P CA 0.091 63.331 63.100 0.235 0.000 0.798 277 P CB 1.264 33.055 31.700 0.151 0.000 0.979 278 G N 1.792 110.768 108.800 0.295 0.000 2.494 278 G HA2 0.010 3.971 3.960 0.001 0.000 0.216 278 G HA3 0.010 3.971 3.960 0.001 0.000 0.216 278 G C 0.365 175.491 174.900 0.377 0.000 1.140 278 G CA 0.229 45.493 45.100 0.273 0.000 0.801 278 G HN 0.677 nan 8.290 nan 0.000 0.536 279 K N -1.204 119.426 120.400 0.383 0.000 2.568 279 K HA 0.623 4.943 4.320 0.001 0.000 0.273 279 K C -1.470 175.344 176.600 0.357 0.000 0.951 279 K CA -1.131 55.359 56.287 0.338 0.000 0.854 279 K CB 1.799 34.421 32.500 0.203 0.000 1.424 279 K HN 0.261 nan 8.250 nan 0.000 0.427 280 F N -1.419 118.572 119.950 0.067 0.000 2.770 280 F HA 0.661 5.188 4.527 0.001 0.000 0.313 280 F C -1.761 174.031 175.800 -0.013 0.000 1.154 280 F CA -1.100 56.894 58.000 -0.010 0.000 0.923 280 F CB 1.037 39.962 39.000 -0.125 0.000 1.301 280 F HN 0.432 nan 8.300 nan 0.000 0.449 281 V N -0.461 119.504 119.914 0.085 0.000 2.914 281 V HA 0.986 5.107 4.120 0.001 0.000 0.314 281 V C -0.691 175.374 176.094 -0.049 0.000 1.084 281 V CA -0.193 62.011 62.300 -0.161 0.000 0.963 281 V CB 1.356 33.097 31.823 -0.136 0.000 1.025 281 V HN 1.382 nan 8.190 nan 0.000 0.432 282 T N -0.173 114.223 114.554 -0.265 0.000 2.893 282 T HA 0.846 5.197 4.350 0.001 0.000 0.291 282 T C -0.274 174.180 174.700 -0.410 0.000 1.028 282 T CA -0.044 61.936 62.100 -0.200 0.000 0.995 282 T CB 1.666 70.475 68.868 -0.099 0.000 1.051 282 T HN 1.612 nan 8.240 nan 0.000 0.470 283 T N 0.583 114.912 114.554 -0.375 0.000 2.886 283 T HA 0.708 5.058 4.350 0.001 0.000 0.292 283 T C -1.170 173.254 174.700 -0.461 0.000 1.012 283 T CA -0.898 60.873 62.100 -0.549 0.000 0.982 283 T CB 1.553 70.063 68.868 -0.596 0.000 1.018 283 T HN 0.790 nan 8.240 nan 0.000 0.451 284 L N 2.819 123.620 121.223 -0.703 0.000 2.439 284 L HA 0.770 5.111 4.340 0.001 0.000 0.270 284 L C -2.066 174.567 176.870 -0.395 0.000 0.972 284 L CA -0.830 53.732 54.840 -0.465 0.000 0.836 284 L CB 1.388 43.173 42.059 -0.457 0.000 1.255 284 L HN 0.797 nan 8.230 nan 0.000 0.404 285 F N 4.481 124.382 119.950 -0.081 0.000 2.469 285 F HA 0.789 5.317 4.527 0.001 0.000 0.332 285 F C -0.241 175.647 175.800 0.147 0.000 1.103 285 F CA -0.646 57.412 58.000 0.096 0.000 0.979 285 F CB 2.214 41.155 39.000 -0.099 0.000 1.137 285 F HN 0.149 nan 8.300 nan 0.000 0.463 286 V N 3.579 123.780 119.914 0.479 0.000 2.668 286 V HA 0.291 4.412 4.120 0.001 0.000 0.304 286 V C -0.731 175.539 176.094 0.293 0.000 1.071 286 V CA -1.050 61.453 62.300 0.338 0.000 0.894 286 V CB 1.804 33.728 31.823 0.169 0.000 1.008 286 V HN 0.797 nan 8.190 nan 0.000 0.425 287 N N 4.269 123.018 118.700 0.081 0.000 2.448 287 N HA 0.230 4.971 4.740 0.001 0.000 0.274 287 N C 0.723 176.184 175.510 -0.082 0.000 1.239 287 N CA -0.635 52.262 53.050 -0.255 0.000 0.982 287 N CB 0.572 38.665 38.487 -0.657 0.000 1.199 287 N HN 0.424 nan 8.380 nan 0.000 0.576 288 Q N -0.398 119.346 119.800 -0.094 0.000 2.291 288 Q HA -0.000 4.340 4.340 0.001 0.000 0.206 288 Q C 0.970 176.959 176.000 -0.019 0.000 0.976 288 Q CA 1.203 56.985 55.803 -0.035 0.000 0.875 288 Q CB -0.450 28.271 28.738 -0.028 0.000 0.927 288 Q HN 0.680 nan 8.270 nan 0.000 0.450 289 S N 0.141 115.826 115.700 -0.026 0.000 2.524 289 S HA 0.041 4.511 4.470 0.001 0.000 0.216 289 S C 0.868 175.474 174.600 0.010 0.000 0.987 289 S CA -0.209 57.988 58.200 -0.006 0.000 0.909 289 S CB 0.321 63.518 63.200 -0.006 0.000 0.781 289 S HN 0.257 nan 8.310 nan 0.000 0.521 290 S N 1.596 117.309 115.700 0.021 0.000 2.568 290 S HA 0.089 4.559 4.470 0.001 0.000 0.282 290 S C 0.884 175.506 174.600 0.037 0.000 1.338 290 S CA -0.156 58.072 58.200 0.047 0.000 1.045 290 S CB 0.446 63.697 63.200 0.085 0.000 0.873 290 S HN 0.309 nan 8.310 nan 0.000 0.516 291 K N 1.815 122.235 120.400 0.032 0.000 2.525 291 K HA 0.063 4.384 4.320 0.001 0.000 0.192 291 K C 0.728 177.331 176.600 0.006 0.000 1.029 291 K CA -0.048 56.244 56.287 0.009 0.000 1.029 291 K CB -0.362 32.133 32.500 -0.009 0.000 0.814 291 K HN 0.570 nan 8.250 nan 0.000 0.503 304 G N 1.234 110.088 108.800 0.090 0.000 2.175 304 G HA2 -0.256 3.705 3.960 0.001 0.000 0.244 304 G HA3 -0.256 3.705 3.960 0.001 0.000 0.244 304 G C -0.435 174.327 174.900 -0.231 0.000 0.982 304 G CA 0.041 45.102 45.100 -0.065 0.000 0.641 304 G HN 0.265 nan 8.290 nan 0.000 0.527 305 F N 0.342 120.321 119.950 0.049 0.000 2.551 305 F HA 0.641 5.169 4.527 0.001 0.000 0.316 305 F C 0.297 176.200 175.800 0.171 0.000 1.089 305 F CA -1.044 57.020 58.000 0.107 0.000 0.915 305 F CB 2.000 41.059 39.000 0.099 0.000 1.186 305 F HN -0.009 nan 8.300 nan 0.000 0.456 306 K N 3.020 123.612 120.400 0.320 0.000 2.211 306 K HA 0.352 4.673 4.320 0.001 0.000 0.275 306 K C -0.209 176.477 176.600 0.144 0.000 1.024 306 K CA -0.682 55.718 56.287 0.189 0.000 0.887 306 K CB 0.887 33.436 32.500 0.081 0.000 1.084 306 K HN 0.722 nan 8.250 nan 0.000 0.463 307 R N 5.595 126.091 120.500 -0.005 0.000 2.296 307 R HA 0.079 4.420 4.340 0.001 0.000 0.323 307 R C 0.570 176.673 176.300 -0.327 0.000 1.067 307 R CA -0.037 55.777 56.100 -0.475 0.000 0.946 307 R CB 0.366 30.375 30.300 -0.486 0.000 0.991 307 R HN 0.780 nan 8.270 nan 0.000 0.448 308 L N 2.483 123.483 121.223 -0.373 0.000 2.130 308 L HA 0.142 4.483 4.340 0.001 0.000 0.200 308 L C 0.340 177.099 176.870 -0.184 0.000 1.075 308 L CA 0.867 55.584 54.840 -0.204 0.000 0.768 308 L CB 0.013 41.985 42.059 -0.145 0.000 0.933 308 L HN 0.601 nan 8.230 nan 0.000 0.451 309 D N -2.018 118.233 120.400 -0.248 0.000 2.581 309 D HA 0.369 5.009 4.640 0.001 0.000 0.232 309 D C -1.512 174.657 176.300 -0.218 0.000 1.143 309 D CA -0.230 53.690 54.000 -0.133 0.000 0.881 309 D CB 3.121 43.959 40.800 0.064 0.000 1.500 309 D HN -0.113 nan 8.370 nan 0.000 0.458 310 C N 1.607 120.849 119.300 -0.098 0.000 2.887 310 C HA 0.320 4.781 4.460 0.001 0.000 0.379 310 C C -1.568 173.413 174.990 -0.014 0.000 1.064 310 C CA -0.233 58.714 59.018 -0.118 0.000 1.282 310 C CB 0.053 27.692 27.740 -0.168 0.000 1.749 310 C HN 0.494 nan 8.230 nan 0.000 0.489 311 Q N 3.139 122.980 119.800 0.070 0.000 2.356 311 Q HA 0.699 5.039 4.340 0.001 0.000 0.270 311 Q C -0.438 175.587 176.000 0.041 0.000 1.058 311 Q CA -0.274 55.577 55.803 0.079 0.000 0.802 311 Q CB 2.559 31.380 28.738 0.140 0.000 1.303 311 Q HN 0.837 nan 8.270 nan 0.000 0.444 312 S N 0.580 116.282 115.700 0.003 0.000 2.648 312 S HA 0.970 5.441 4.470 0.001 0.000 0.305 312 S C -0.900 173.688 174.600 -0.020 0.000 1.094 312 S CA -0.566 57.611 58.200 -0.038 0.000 0.983 312 S CB 2.128 65.278 63.200 -0.085 0.000 1.101 312 S HN 0.744 nan 8.310 nan 0.000 0.514 313 A N 1.160 123.920 122.820 -0.099 0.000 2.612 313 A HA 0.726 5.047 4.320 0.001 0.000 0.293 313 A C -1.268 176.015 177.584 -0.503 0.000 1.075 313 A CA -0.865 50.975 52.037 -0.327 0.000 0.680 313 A CB 1.308 19.984 19.000 -0.540 0.000 1.279 313 A HN 0.835 nan 8.150 nan 0.000 0.411 314 M N 1.972 121.283 119.600 -0.483 0.000 2.181 314 M HA 0.552 5.032 4.480 0.001 0.000 0.323 314 M C -1.438 174.674 176.300 -0.313 0.000 1.004 314 M CA -0.058 55.055 55.300 -0.312 0.000 0.941 314 M CB 1.071 33.614 32.600 -0.095 0.000 1.579 314 M HN 0.636 nan 8.290 nan 0.000 0.427 315 F N 0.617 120.662 119.950 0.158 0.000 2.535 315 F HA 0.462 4.990 4.527 0.001 0.000 0.367 315 F C 1.583 177.515 175.800 0.219 0.000 1.096 315 F CA -1.010 57.103 58.000 0.188 0.000 1.088 315 F CB 0.033 39.208 39.000 0.292 0.000 1.387 315 F HN 0.490 nan 8.300 nan 0.000 0.494 316 N N 0.530 119.503 118.700 0.455 0.000 2.036 316 N HA -0.211 4.530 4.740 0.001 0.000 0.199 316 N C 0.768 176.440 175.510 0.270 0.000 1.036 316 N CA 2.310 55.548 53.050 0.313 0.000 0.870 316 N CB -0.202 38.462 38.487 0.296 0.000 1.055 316 N HN 0.531 nan 8.380 nan 0.000 0.436 317 D N -2.474 118.133 120.400 0.344 0.000 2.498 317 D HA 0.077 4.717 4.640 0.001 0.000 0.223 317 D C -0.237 176.091 176.300 0.048 0.000 1.125 317 D CA 0.060 54.146 54.000 0.143 0.000 0.835 317 D CB 0.490 41.314 40.800 0.039 0.000 1.086 317 D HN 0.197 nan 8.370 nan 0.000 0.510 318 Y N 0.872 121.384 120.300 0.354 0.000 2.487 318 Y HA 0.379 4.929 4.550 0.001 0.000 0.337 318 Y C 0.600 176.661 175.900 0.269 0.000 1.076 318 Y CA -0.934 57.385 58.100 0.366 0.000 1.115 318 Y CB 1.081 39.891 38.460 0.583 0.000 1.235 318 Y HN -0.346 nan 8.280 nan 0.000 0.468 319 N N 1.678 120.576 118.700 0.331 0.000 2.456 319 N HA 0.403 5.144 4.740 0.001 0.000 0.296 319 N C -1.602 173.994 175.510 0.145 0.000 1.102 319 N CA -0.428 52.696 53.050 0.123 0.000 0.924 319 N CB 1.566 40.085 38.487 0.053 0.000 1.186 319 N HN 0.576 nan 8.380 nan 0.000 0.492 320 F N 0.951 120.762 119.950 -0.232 0.000 2.588 320 F HA 0.661 5.189 4.527 0.001 0.000 0.314 320 F C -1.371 174.248 175.800 -0.301 0.000 1.069 320 F CA -0.609 57.174 58.000 -0.361 0.000 0.931 320 F CB 1.349 40.048 39.000 -0.502 0.000 1.260 320 F HN 0.135 nan 8.300 nan 0.000 0.465 321 V N 5.523 124.603 119.914 -1.390 0.000 2.733 321 V HA 0.406 4.527 4.120 0.001 0.000 0.306 321 V C -1.474 173.870 176.094 -1.249 0.000 1.084 321 V CA -0.816 60.912 62.300 -0.955 0.000 0.905 321 V CB 1.776 33.296 31.823 -0.505 0.000 1.010 321 V HN 0.693 nan 8.190 nan 0.000 0.424 322 F N 3.283 122.748 119.950 -0.809 0.000 2.495 322 F HA 0.847 5.374 4.527 0.001 0.000 0.327 322 F C -0.079 175.521 175.800 -0.334 0.000 1.103 322 F CA 0.139 57.827 58.000 -0.521 0.000 0.949 322 F CB 2.126 41.041 39.000 -0.142 0.000 1.142 322 F HN 0.516 nan 8.300 nan 0.000 0.457 323 T N 3.584 117.459 114.554 -1.131 0.000 2.912 323 T HA 0.463 4.813 4.350 0.001 0.000 0.299 323 T C -1.338 172.687 174.700 -1.125 0.000 1.052 323 T CA -0.846 60.712 62.100 -0.904 0.000 0.996 323 T CB 1.625 70.202 68.868 -0.485 0.000 1.070 323 T HN 0.569 nan 8.240 nan 0.000 0.465 324 S N 1.465 116.592 115.700 -0.954 0.000 2.521 324 S HA 0.862 5.333 4.470 0.001 0.000 0.295 324 S C -1.604 172.495 174.600 -0.835 0.000 1.098 324 S CA -0.592 57.186 58.200 -0.704 0.000 0.999 324 S CB 0.314 63.309 63.200 -0.342 0.000 1.034 324 S HN 0.486 nan 8.310 nan 0.000 0.483 325 F N 1.667 121.240 119.950 -0.629 0.000 2.603 325 F HA 0.874 5.401 4.527 0.001 0.000 0.317 325 F C 0.220 175.868 175.800 -0.253 0.000 1.066 325 F CA -0.563 57.115 58.000 -0.537 0.000 0.941 325 F CB 2.322 40.693 39.000 -1.049 0.000 1.291 325 F HN 0.759 nan 8.300 nan 0.000 0.472 326 A N 1.668 124.645 122.820 0.261 0.000 2.594 326 A HA 0.582 4.902 4.320 0.001 0.000 0.296 326 A C -1.144 176.606 177.584 0.276 0.000 1.061 326 A CA -1.026 51.182 52.037 0.285 0.000 0.689 326 A CB 1.508 20.584 19.000 0.127 0.000 1.280 326 A HN 0.704 nan 8.150 nan 0.000 0.406 327 K N 0.000 120.482 120.400 0.137 0.000 2.780 327 K HA 0.000 4.321 4.320 0.001 0.000 0.191 327 K CA 0.000 56.211 56.287 -0.126 0.000 0.838 327 K CB 0.000 32.383 32.500 -0.196 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543