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 1vak_1_A DATA FIRST_RESID 73 DATA SEQUENCE GITVLTHSEL SAEIGVTDSI VVSSELVMPY TVGTWLRGVA ANWSKYSWLS DATA SEQUENCE VRYTYIPSCP SSTAGSIHMG FQYDMADTVP VSVNQLSNLR GYVSGQVWSG DATA SEQUENCE SAGLCFINGT RCSDTSTAIS TTLDVSKLGK KWYPYKTSAD YATAVGVDVN DATA SEQUENCE IATPLVPARL VIALLDGSSS TAVAAGRIYC TYTIQMIEPT ASALNN 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 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 73 G C 0.000 174.932 174.900 0.053 0.000 0.946 73 G CA 0.000 45.120 45.100 0.034 0.000 0.502 74 I N 1.740 122.342 120.570 0.054 0.000 2.396 74 I HA 0.378 4.548 4.170 0.000 0.000 0.292 74 I C -0.127 176.023 176.117 0.055 0.000 0.999 74 I CA -0.191 61.148 61.300 0.065 0.000 1.310 74 I CB 1.788 39.861 38.000 0.121 0.000 1.404 74 I HN -0.091 nan 8.210 nan 0.000 0.496 75 T N 5.665 120.206 114.554 -0.020 0.000 2.893 75 T HA 0.349 4.700 4.350 0.000 0.000 0.324 75 T C -0.138 174.498 174.700 -0.106 0.000 1.082 75 T CA -0.412 61.650 62.100 -0.064 0.000 0.983 75 T CB 0.973 69.745 68.868 -0.161 0.000 1.005 75 T HN 0.173 nan 8.240 nan 0.000 0.475 76 V N 5.308 125.218 119.914 -0.007 0.000 2.509 76 V HA 0.587 4.707 4.120 0.000 0.000 0.284 76 V C 0.013 176.134 176.094 0.044 0.000 1.047 76 V CA -0.747 61.569 62.300 0.027 0.000 0.952 76 V CB 1.436 33.295 31.823 0.060 0.000 0.988 76 V HN 0.743 nan 8.190 nan 0.000 0.469 77 L N 4.096 125.371 121.223 0.086 0.000 2.464 77 L HA 0.713 5.053 4.340 0.000 0.000 0.266 77 L C -0.741 176.262 176.870 0.222 0.000 0.965 77 L CA -0.002 54.929 54.840 0.151 0.000 0.833 77 L CB 2.551 44.712 42.059 0.171 0.000 1.296 77 L HN 0.641 nan 8.230 nan 0.000 0.405 78 T N 2.461 117.115 114.554 0.168 0.000 2.812 78 T HA 0.592 4.942 4.350 0.000 0.000 0.282 78 T C -1.500 173.234 174.700 0.056 0.000 0.990 78 T CA -0.331 61.834 62.100 0.107 0.000 0.960 78 T CB 0.811 69.708 68.868 0.048 0.000 0.948 78 T HN 0.724 nan 8.240 nan 0.000 0.438 79 H N 0.592 119.469 119.070 -0.321 0.000 3.064 79 H HA 0.611 5.167 4.556 0.000 0.000 0.352 79 H C -1.292 173.554 175.328 -0.803 0.000 1.260 79 H CA -0.353 55.402 56.048 -0.488 0.000 1.160 79 H CB 1.555 31.097 29.762 -0.365 0.000 1.879 79 H HN 0.533 nan 8.280 nan 0.000 0.544 80 S N 1.724 116.762 115.700 -1.104 0.000 2.578 80 S HA 0.551 5.021 4.470 0.000 0.000 0.301 80 S C -1.118 172.991 174.600 -0.819 0.000 1.091 80 S CA -0.722 57.006 58.200 -0.787 0.000 1.032 80 S CB 1.596 64.507 63.200 -0.482 0.000 1.064 80 S HN 0.623 nan 8.310 nan 0.000 0.508 81 E N 1.140 121.179 120.200 -0.268 0.000 2.401 81 E HA 0.339 4.689 4.350 0.000 0.000 0.280 81 E C -1.785 174.920 176.600 0.176 0.000 1.039 81 E CA -0.798 55.589 56.400 -0.020 0.000 0.814 81 E CB 0.925 30.726 29.700 0.168 0.000 1.275 81 E HN 0.410 nan 8.360 nan 0.000 0.448 82 L N 2.358 123.673 121.223 0.153 0.000 2.410 82 L HA 0.286 4.626 4.340 0.000 0.000 0.273 82 L C 0.234 177.089 176.870 -0.025 0.000 1.152 82 L CA 0.916 55.722 54.840 -0.057 0.000 0.855 82 L CB 1.307 43.309 42.059 -0.095 0.000 1.129 82 L HN 0.591 nan 8.230 nan 0.000 0.463 83 S N 2.847 118.496 115.700 -0.084 0.000 2.641 83 S HA 0.681 5.151 4.470 0.000 0.000 0.239 83 S C 0.010 174.601 174.600 -0.016 0.000 1.081 83 S CA 0.299 58.516 58.200 0.028 0.000 0.904 83 S CB 0.243 63.535 63.200 0.152 0.000 0.803 83 S HN 0.959 nan 8.310 nan 0.000 0.510 84 A N 0.851 123.623 122.820 -0.081 0.000 2.589 84 A HA 0.635 4.955 4.320 0.000 0.000 0.296 84 A C -1.620 175.911 177.584 -0.088 0.000 1.062 84 A CA -0.692 51.308 52.037 -0.062 0.000 0.686 84 A CB 0.972 19.953 19.000 -0.033 0.000 1.282 84 A HN 0.158 nan 8.150 nan 0.000 0.404 85 E N 1.211 121.378 120.200 -0.054 0.000 2.266 85 E HA 0.483 4.833 4.350 0.000 0.000 0.277 85 E C -0.714 175.889 176.600 0.004 0.000 1.018 85 E CA -0.344 56.033 56.400 -0.038 0.000 0.840 85 E CB 1.502 31.187 29.700 -0.025 0.000 1.082 85 E HN 0.452 nan 8.360 nan 0.000 0.395 86 I N 1.175 121.772 120.570 0.045 0.000 2.509 86 I HA 0.483 4.653 4.170 0.000 0.000 0.293 86 I C 0.490 176.653 176.117 0.076 0.000 1.020 86 I CA -0.579 60.768 61.300 0.079 0.000 1.088 86 I CB 1.514 39.626 38.000 0.187 0.000 1.267 86 I HN 0.456 nan 8.210 nan 0.000 0.430 87 G N 4.542 113.370 108.800 0.047 0.000 2.563 87 G HA2 0.734 4.694 3.960 0.000 0.000 0.302 87 G HA3 0.734 4.694 3.960 0.000 0.000 0.302 87 G C -1.219 173.700 174.900 0.030 0.000 1.301 87 G CA -0.507 44.618 45.100 0.042 0.000 0.965 87 G HN 0.405 nan 8.290 nan 0.000 0.480 88 V N -0.630 119.305 119.914 0.035 0.000 2.769 88 V HA 0.928 5.048 4.120 0.000 0.000 0.312 88 V C 0.274 176.383 176.094 0.025 0.000 1.061 88 V CA -0.487 61.830 62.300 0.027 0.000 0.931 88 V CB 1.102 32.947 31.823 0.037 0.000 1.010 88 V HN 1.195 nan 8.190 nan 0.000 0.433 89 T N -1.400 113.164 114.554 0.018 0.000 2.831 89 T HA 0.479 4.829 4.350 0.000 0.000 0.287 89 T C 0.237 174.946 174.700 0.016 0.000 1.070 89 T CA 0.131 62.240 62.100 0.016 0.000 1.010 89 T CB 1.887 70.761 68.868 0.009 0.000 1.264 89 T HN 0.753 nan 8.240 nan 0.000 0.532 90 D N -0.425 119.983 120.400 0.013 0.000 2.355 90 D HA 0.252 4.892 4.640 0.000 0.000 0.218 90 D C 0.862 177.166 176.300 0.007 0.000 1.004 90 D CA 0.250 54.258 54.000 0.013 0.000 0.880 90 D CB -0.571 40.236 40.800 0.012 0.000 0.911 90 D HN 0.848 nan 8.370 nan 0.000 0.528 91 S N 0.456 116.157 115.700 0.003 0.000 2.503 91 S HA 0.529 4.999 4.470 0.000 0.000 0.301 91 S C -0.082 174.513 174.600 -0.009 0.000 1.087 91 S CA -1.001 57.196 58.200 -0.004 0.000 1.042 91 S CB 0.901 64.099 63.200 -0.005 0.000 1.043 91 S HN 0.244 nan 8.310 nan 0.000 0.489 92 I N 2.718 123.277 120.570 -0.018 0.000 2.752 92 I HA 0.343 4.513 4.170 0.000 0.000 0.287 92 I C -1.061 175.041 176.117 -0.024 0.000 1.188 92 I CA 0.079 61.362 61.300 -0.028 0.000 1.427 92 I CB 0.611 38.582 38.000 -0.048 0.000 1.365 92 I HN 0.324 nan 8.210 nan 0.000 0.585 93 V N 7.941 127.840 119.914 -0.025 0.000 2.482 93 V HA 0.307 4.427 4.120 0.000 0.000 0.295 93 V C -0.321 175.755 176.094 -0.030 0.000 1.026 93 V CA -0.608 61.678 62.300 -0.023 0.000 0.856 93 V CB 1.592 33.405 31.823 -0.016 0.000 1.001 93 V HN 0.477 nan 8.190 nan 0.000 0.424 94 V N 4.314 124.208 119.914 -0.033 0.000 2.483 94 V HA 0.845 4.965 4.120 0.000 0.000 0.295 94 V C 0.232 176.303 176.094 -0.039 0.000 1.035 94 V CA -0.174 62.103 62.300 -0.040 0.000 0.896 94 V CB 1.896 33.695 31.823 -0.041 0.000 0.986 94 V HN 1.040 nan 8.190 nan 0.000 0.447 95 S N 2.449 118.119 115.700 -0.051 0.000 2.651 95 S HA 0.930 5.400 4.470 0.000 0.000 0.279 95 S C -0.628 173.927 174.600 -0.075 0.000 1.148 95 S CA -0.419 57.749 58.200 -0.053 0.000 0.837 95 S CB 2.200 65.370 63.200 -0.050 0.000 1.138 95 S HN 1.237 nan 8.310 nan 0.000 0.478 96 S N -0.193 115.462 115.700 -0.075 0.000 2.579 96 S HA 0.817 5.287 4.470 0.000 0.000 0.272 96 S C -1.664 172.876 174.600 -0.100 0.000 1.141 96 S CA -0.627 57.512 58.200 -0.102 0.000 0.843 96 S CB 1.884 65.038 63.200 -0.077 0.000 1.122 96 S HN 0.799 nan 8.310 nan 0.000 0.468 97 E N 0.797 120.913 120.200 -0.138 0.000 2.292 97 E HA 0.574 4.924 4.350 0.000 0.000 0.272 97 E C -1.137 175.396 176.600 -0.111 0.000 0.881 97 E CA -0.580 55.750 56.400 -0.117 0.000 0.754 97 E CB 1.637 31.252 29.700 -0.143 0.000 1.201 97 E HN 0.737 nan 8.360 nan 0.000 0.425 98 L N 2.343 123.512 121.223 -0.090 0.000 2.439 98 L HA 0.259 4.599 4.340 0.000 0.000 0.269 98 L C 0.006 176.874 176.870 -0.003 0.000 1.179 98 L CA -0.595 54.188 54.840 -0.095 0.000 0.828 98 L CB 0.717 42.645 42.059 -0.218 0.000 1.106 98 L HN 0.344 nan 8.230 nan 0.000 0.467 99 V N 4.345 124.285 119.914 0.044 0.000 2.169 99 V HA 0.217 4.337 4.120 0.000 0.000 0.271 99 V C 0.217 176.510 176.094 0.331 0.000 1.372 99 V CA -0.078 62.318 62.300 0.159 0.000 1.348 99 V CB -0.490 31.388 31.823 0.091 0.000 1.379 99 V HN 0.687 nan 8.190 nan 0.000 0.491 100 M N 0.498 120.255 119.600 0.262 0.000 2.572 100 M HA 0.623 5.103 4.480 0.000 0.000 0.299 100 M C -2.488 173.844 176.300 0.053 0.000 1.205 100 M CA -1.966 53.449 55.300 0.192 0.000 0.876 100 M CB 2.132 34.730 32.600 -0.003 0.000 1.728 100 M HN -0.138 nan 8.290 nan 0.000 0.458 101 P HA -0.252 nan 4.420 nan 0.000 0.219 101 P C 1.226 178.461 177.300 -0.108 0.000 1.161 101 P CA 1.993 64.921 63.100 -0.287 0.000 0.909 101 P CB -0.290 31.093 31.700 -0.529 0.000 0.793 102 Y N 0.206 120.304 120.300 -0.338 0.000 2.207 102 Y HA -0.236 4.314 4.550 0.000 0.000 0.287 102 Y C 2.143 177.994 175.900 -0.081 0.000 1.156 102 Y CA 2.381 60.349 58.100 -0.219 0.000 1.182 102 Y CB -0.709 37.526 38.460 -0.374 0.000 0.979 102 Y HN 0.069 nan 8.280 nan 0.000 0.521 103 T N -3.198 111.409 114.554 0.088 0.000 3.044 103 T HA 0.002 4.352 4.350 0.000 0.000 0.250 103 T C 1.788 176.526 174.700 0.063 0.000 1.081 103 T CA 0.545 62.687 62.100 0.069 0.000 1.040 103 T CB -0.797 68.119 68.868 0.080 0.000 0.962 103 T HN 0.260 nan 8.240 nan 0.000 0.506 104 V N -0.035 119.935 119.914 0.093 0.000 2.407 104 V HA 0.464 4.584 4.120 0.000 0.000 0.248 104 V C 1.064 177.242 176.094 0.141 0.000 1.055 104 V CA 1.133 63.524 62.300 0.153 0.000 1.049 104 V CB -1.116 30.787 31.823 0.133 0.000 0.662 104 V HN 0.782 nan 8.190 nan 0.000 0.455 105 G N -1.452 107.411 108.800 0.105 0.000 2.523 105 G HA2 0.403 4.363 3.960 0.000 0.000 0.291 105 G HA3 0.403 4.363 3.960 0.000 0.000 0.291 105 G C 0.197 175.150 174.900 0.088 0.000 1.450 105 G CA 0.330 45.507 45.100 0.128 0.000 0.790 105 G HN 0.483 nan 8.290 nan 0.000 0.496 106 T N -2.744 111.870 114.554 0.100 0.000 2.821 106 T HA -0.149 4.201 4.350 0.000 0.000 0.267 106 T C 1.819 176.595 174.700 0.128 0.000 1.046 106 T CA 1.940 64.077 62.100 0.062 0.000 1.139 106 T CB -0.252 68.660 68.868 0.073 0.000 0.871 106 T HN 0.501 nan 8.240 nan 0.000 0.454 107 W N 1.477 122.828 121.300 0.085 0.000 2.352 107 W HA 0.055 4.715 4.660 0.000 0.000 0.322 107 W C 2.118 178.700 176.519 0.105 0.000 1.208 107 W CA 0.957 58.371 57.345 0.115 0.000 1.286 107 W CB -0.862 28.724 29.460 0.210 0.000 1.167 107 W HN 0.206 nan 8.180 nan 0.000 0.469 108 L N 1.811 123.271 121.223 0.396 0.000 2.127 108 L HA -0.175 4.165 4.340 0.000 0.000 0.211 108 L C 2.654 179.500 176.870 -0.039 0.000 1.089 108 L CA 2.418 57.331 54.840 0.121 0.000 0.757 108 L CB -1.159 40.967 42.059 0.112 0.000 0.899 108 L HN 0.154 nan 8.230 nan 0.000 0.434 109 R N -0.706 119.785 120.500 -0.015 0.000 2.083 109 R HA -0.166 4.174 4.340 0.000 0.000 0.237 109 R C 2.146 178.450 176.300 0.005 0.000 1.137 109 R CA 1.731 57.819 56.100 -0.021 0.000 0.951 109 R CB -0.892 29.269 30.300 -0.231 0.000 0.851 109 R HN 0.509 nan 8.270 nan 0.000 0.434 110 G N -0.018 108.714 108.800 -0.114 0.000 2.408 110 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 110 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 110 G C 1.419 176.197 174.900 -0.203 0.000 1.150 110 G CA 0.728 45.739 45.100 -0.148 0.000 0.776 110 G HN 0.227 nan 8.290 nan 0.000 0.542 111 V N 1.639 121.357 119.914 -0.326 0.000 2.229 111 V HA -0.093 4.027 4.120 0.000 0.000 0.243 111 V C 3.332 179.427 176.094 0.001 0.000 1.042 111 V CA 2.034 64.175 62.300 -0.264 0.000 1.000 111 V CB -1.035 30.442 31.823 -0.577 0.000 0.637 111 V HN 0.433 nan 8.190 nan 0.000 0.446 112 A N 0.035 122.841 122.820 -0.022 0.000 2.032 112 A HA -0.168 4.152 4.320 0.000 0.000 0.221 112 A C 2.318 179.760 177.584 -0.236 0.000 1.165 112 A CA 2.010 54.082 52.037 0.058 0.000 0.645 112 A CB -0.778 18.291 19.000 0.114 0.000 0.807 112 A HN 0.649 nan 8.150 nan 0.000 0.453 113 A N 0.179 122.649 122.820 -0.582 0.000 2.125 113 A HA -0.158 4.162 4.320 0.000 0.000 0.219 113 A C 1.656 178.959 177.584 -0.467 0.000 1.156 113 A CA 1.362 52.791 52.037 -1.013 0.000 0.671 113 A CB -0.545 18.140 19.000 -0.524 0.000 0.794 113 A HN 0.630 nan 8.150 nan 0.000 0.459 114 N N -1.229 117.326 118.700 -0.242 0.000 2.461 114 N HA -0.010 4.730 4.740 0.000 0.000 0.188 114 N C -0.484 174.741 175.510 -0.475 0.000 1.134 114 N CA 0.413 53.239 53.050 -0.374 0.000 0.878 114 N CB 0.153 38.311 38.487 -0.547 0.000 0.972 114 N HN 0.609 nan 8.380 nan 0.000 0.456 115 W N -0.055 121.136 121.300 -0.182 0.000 2.844 115 W HA 0.243 4.903 4.660 0.000 0.000 0.340 115 W C 0.909 177.400 176.519 -0.048 0.000 1.093 115 W CA -0.702 56.592 57.345 -0.085 0.000 1.212 115 W CB 1.494 30.937 29.460 -0.028 0.000 1.422 115 W HN -0.158 nan 8.180 nan 0.000 0.515 116 S N 1.089 116.909 115.700 0.199 0.000 2.357 116 S HA -0.031 4.439 4.470 0.000 0.000 0.221 116 S C 0.519 175.263 174.600 0.239 0.000 1.031 116 S CA 1.105 59.399 58.200 0.157 0.000 0.982 116 S CB 0.153 63.400 63.200 0.077 0.000 0.853 116 S HN 0.273 nan 8.310 nan 0.000 0.458 117 K N -0.464 120.080 120.400 0.240 0.000 2.409 117 K HA 0.576 4.896 4.320 0.000 0.000 0.252 117 K C -1.394 175.418 176.600 0.354 0.000 1.036 117 K CA -0.828 55.613 56.287 0.256 0.000 0.871 117 K CB 2.131 34.698 32.500 0.111 0.000 1.374 117 K HN 0.319 nan 8.250 nan 0.000 0.459 118 Y N -2.843 117.618 120.300 0.268 0.000 2.705 118 Y HA 0.672 5.223 4.550 0.000 0.000 0.332 118 Y C -1.133 174.864 175.900 0.161 0.000 1.221 118 Y CA -1.044 57.171 58.100 0.191 0.000 1.059 118 Y CB 1.743 40.135 38.460 -0.115 0.000 1.298 118 Y HN 0.478 nan 8.280 nan 0.000 0.459 119 S N 0.099 115.764 115.700 -0.058 0.000 2.536 119 S HA 0.492 4.962 4.470 0.000 0.000 0.271 119 S C -2.321 172.220 174.600 -0.097 0.000 1.134 119 S CA -0.666 57.309 58.200 -0.375 0.000 0.897 119 S CB 0.656 63.242 63.200 -1.024 0.000 1.094 119 S HN 0.691 nan 8.310 nan 0.000 0.473 120 W N 5.337 126.658 121.300 0.035 0.000 2.342 120 W HA 0.402 5.062 4.660 0.000 0.000 0.310 120 W C 1.109 177.613 176.519 -0.024 0.000 1.128 120 W CA -0.643 56.734 57.345 0.053 0.000 1.322 120 W CB 0.760 30.250 29.460 0.050 0.000 1.251 120 W HN 0.576 nan 8.180 nan 0.000 0.439 121 L N 2.569 123.945 121.223 0.255 0.000 2.307 121 L HA 0.084 4.424 4.340 0.000 0.000 0.211 121 L C 0.991 177.928 176.870 0.112 0.000 1.099 121 L CA 0.888 55.800 54.840 0.121 0.000 0.816 121 L CB 0.016 42.131 42.059 0.095 0.000 0.952 121 L HN 0.345 nan 8.230 nan 0.000 0.455 122 S N -0.766 115.026 115.700 0.154 0.000 2.570 122 S HA 0.520 4.990 4.470 0.000 0.000 0.286 122 S C -1.303 173.289 174.600 -0.013 0.000 1.143 122 S CA -0.566 57.661 58.200 0.045 0.000 0.921 122 S CB 1.545 64.762 63.200 0.028 0.000 1.108 122 S HN -0.183 nan 8.310 nan 0.000 0.456 123 V N 5.243 125.040 119.914 -0.196 0.000 2.612 123 V HA 0.709 4.829 4.120 0.000 0.000 0.301 123 V C -0.388 175.510 176.094 -0.327 0.000 1.059 123 V CA -0.803 61.253 62.300 -0.407 0.000 0.886 123 V CB 1.627 32.932 31.823 -0.864 0.000 1.007 123 V HN 0.926 nan 8.190 nan 0.000 0.426 124 R N 3.620 123.914 120.500 -0.343 0.000 2.574 124 R HA 0.639 4.979 4.340 0.000 0.000 0.288 124 R C -2.194 173.911 176.300 -0.326 0.000 1.004 124 R CA -0.690 55.261 56.100 -0.248 0.000 0.895 124 R CB 1.744 31.898 30.300 -0.244 0.000 1.191 124 R HN 0.559 nan 8.270 nan 0.000 0.444 125 Y N 1.822 122.106 120.300 -0.026 0.000 2.328 125 Y HA 0.358 4.908 4.550 0.000 0.000 0.337 125 Y C 0.406 176.287 175.900 -0.032 0.000 1.008 125 Y CA -0.219 57.868 58.100 -0.022 0.000 1.129 125 Y CB 2.329 40.760 38.460 -0.048 0.000 1.185 125 Y HN 0.683 nan 8.280 nan 0.000 0.476 126 T N 3.216 117.856 114.554 0.143 0.000 2.881 126 T HA 0.339 4.689 4.350 0.000 0.000 0.290 126 T C -1.583 173.246 174.700 0.214 0.000 1.000 126 T CA -0.637 61.542 62.100 0.132 0.000 0.978 126 T CB 0.451 69.376 68.868 0.095 0.000 0.997 126 T HN 0.469 nan 8.240 nan 0.000 0.443 127 Y N 6.285 126.624 120.300 0.064 0.000 2.316 127 Y HA 0.640 5.190 4.550 0.000 0.000 0.331 127 Y C -0.765 175.187 175.900 0.087 0.000 1.083 127 Y CA -1.285 56.850 58.100 0.058 0.000 1.206 127 Y CB 0.562 39.010 38.460 -0.021 0.000 1.195 127 Y HN 0.558 nan 8.280 nan 0.000 0.497 128 I N 9.164 129.404 120.570 -0.549 0.000 2.418 128 I HA 0.313 4.483 4.170 0.000 0.000 0.287 128 I C -2.457 173.248 176.117 -0.687 0.000 1.008 128 I CA -2.561 58.496 61.300 -0.404 0.000 1.104 128 I CB 1.748 39.722 38.000 -0.043 0.000 1.264 128 I HN 0.523 nan 8.210 nan 0.000 0.438 129 P HA 0.226 nan 4.420 nan 0.000 0.276 129 P C 0.018 177.274 177.300 -0.072 0.000 1.252 129 P CA -0.177 62.790 63.100 -0.220 0.000 0.802 129 P CB 1.361 33.083 31.700 0.036 0.000 1.035 130 S N -1.755 113.950 115.700 0.007 0.000 2.998 130 S HA 0.192 4.662 4.470 0.000 0.000 0.256 130 S C 0.557 175.187 174.600 0.051 0.000 0.970 130 S CA -0.489 57.725 58.200 0.023 0.000 1.238 130 S CB -1.387 61.820 63.200 0.012 0.000 1.170 130 S HN 0.674 nan 8.310 nan 0.000 0.663 131 C N 0.286 119.640 119.300 0.090 0.000 2.531 131 C HA 0.930 5.390 4.460 0.000 0.000 0.369 131 C C -2.761 172.273 174.990 0.073 0.000 1.258 131 C CA -2.072 56.998 59.018 0.087 0.000 1.876 131 C CB -0.019 27.794 27.740 0.121 0.000 2.256 131 C HN 0.235 nan 8.230 nan 0.000 0.510 132 P HA 0.242 nan 4.420 nan 0.000 0.274 132 P C 0.796 177.987 177.300 -0.182 0.000 1.237 132 P CA -0.089 62.972 63.100 -0.064 0.000 0.793 132 P CB 0.760 32.413 31.700 -0.078 0.000 0.977 133 S N -0.758 114.719 115.700 -0.371 0.000 2.507 133 S HA -0.124 4.346 4.470 0.000 0.000 0.235 133 S C 1.426 175.355 174.600 -1.119 0.000 0.988 133 S CA 1.166 58.754 58.200 -1.021 0.000 0.944 133 S CB -1.104 61.564 63.200 -0.886 0.000 0.762 133 S HN 0.486 nan 8.310 nan 0.000 0.526 134 S N 0.263 115.649 115.700 -0.524 0.000 2.593 134 S HA 0.120 4.590 4.470 0.000 0.000 0.217 134 S C 0.513 174.997 174.600 -0.194 0.000 0.966 134 S CA -0.321 57.681 58.200 -0.329 0.000 0.914 134 S CB -0.694 62.390 63.200 -0.193 0.000 0.776 134 S HN 0.391 nan 8.310 nan 0.000 0.523 135 T N 3.613 118.072 114.554 -0.159 0.000 2.853 135 T HA 0.535 4.885 4.350 0.000 0.000 0.298 135 T C 0.369 175.145 174.700 0.126 0.000 0.978 135 T CA 0.045 62.157 62.100 0.020 0.000 1.152 135 T CB 0.796 69.725 68.868 0.100 0.000 0.914 135 T HN 0.509 nan 8.240 nan 0.000 0.539 136 A N 2.978 125.856 122.820 0.095 0.000 2.340 136 A HA 0.798 5.118 4.320 0.000 0.000 0.268 136 A C 0.851 178.508 177.584 0.122 0.000 1.100 136 A CA 0.169 52.276 52.037 0.116 0.000 0.803 136 A CB 0.016 19.058 19.000 0.069 0.000 1.043 136 A HN 1.416 nan 8.150 nan 0.000 0.488 137 G N -0.284 108.588 108.800 0.119 0.000 2.335 137 G HA2 0.544 4.504 3.960 0.000 0.000 0.592 137 G HA3 0.544 4.504 3.960 0.000 0.000 0.592 137 G C -0.631 174.295 174.900 0.044 0.000 1.442 137 G CA -0.086 45.061 45.100 0.079 0.000 0.976 137 G HN 2.227 nan 8.290 nan 0.000 0.652 138 S N 0.098 115.801 115.700 0.006 0.000 2.564 138 S HA 0.831 5.301 4.470 0.000 0.000 0.274 138 S C -0.719 173.797 174.600 -0.140 0.000 1.124 138 S CA -0.948 57.198 58.200 -0.090 0.000 0.869 138 S CB 2.402 65.589 63.200 -0.021 0.000 1.105 138 S HN 1.544 nan 8.310 nan 0.000 0.472 139 I N 1.955 122.295 120.570 -0.384 0.000 2.603 139 I HA 0.545 4.715 4.170 0.000 0.000 0.300 139 I C -1.148 174.613 176.117 -0.593 0.000 1.017 139 I CA -0.497 60.560 61.300 -0.406 0.000 1.098 139 I CB 1.804 39.383 38.000 -0.701 0.000 1.279 139 I HN 0.896 nan 8.210 nan 0.000 0.437 140 H N 7.280 126.207 119.070 -0.238 0.000 2.771 140 H HA 0.536 5.092 4.556 0.000 0.000 0.361 140 H C -1.070 174.120 175.328 -0.230 0.000 1.108 140 H CA -0.725 55.189 56.048 -0.224 0.000 1.201 140 H CB 2.533 32.276 29.762 -0.031 0.000 1.681 140 H HN 0.475 nan 8.280 nan 0.000 0.534 141 M N 1.432 120.894 119.600 -0.230 0.000 2.501 141 M HA 0.591 5.071 4.480 0.000 0.000 0.293 141 M C -0.109 176.052 176.300 -0.232 0.000 1.192 141 M CA -0.706 54.443 55.300 -0.252 0.000 0.886 141 M CB 3.395 35.800 32.600 -0.325 0.000 1.710 141 M HN 0.794 nan 8.290 nan 0.000 0.457 142 G N 1.001 109.620 108.800 -0.303 0.000 2.559 142 G HA2 0.755 4.715 3.960 0.000 0.000 0.291 142 G HA3 0.755 4.715 3.960 0.000 0.000 0.291 142 G C -2.270 172.360 174.900 -0.450 0.000 1.424 142 G CA -0.622 44.330 45.100 -0.247 0.000 0.786 142 G HN 0.515 nan 8.290 nan 0.000 0.485 143 F N -0.107 119.834 119.950 -0.015 0.000 2.538 143 F HA 0.689 5.216 4.527 0.000 0.000 0.325 143 F C 0.552 176.251 175.800 -0.169 0.000 1.066 143 F CA -0.612 57.289 58.000 -0.165 0.000 0.946 143 F CB 2.489 41.354 39.000 -0.224 0.000 1.199 143 F HN 0.208 nan 8.300 nan 0.000 0.473 144 Q N 0.859 120.567 119.800 -0.153 0.000 2.423 144 Q HA 0.343 4.683 4.340 0.000 0.000 0.278 144 Q C -1.179 174.598 176.000 -0.371 0.000 1.097 144 Q CA -0.702 55.054 55.803 -0.078 0.000 0.809 144 Q CB 2.623 31.361 28.738 0.001 0.000 1.391 144 Q HN 0.734 nan 8.270 nan 0.000 0.428 145 Y N -1.078 119.273 120.300 0.086 0.000 2.432 145 Y HA 0.165 4.715 4.550 0.000 0.000 0.252 145 Y C 0.022 175.970 175.900 0.079 0.000 1.097 145 Y CA -0.397 57.749 58.100 0.077 0.000 1.250 145 Y CB 0.966 39.464 38.460 0.062 0.000 1.245 145 Y HN 0.486 nan 8.280 nan 0.000 0.522 146 D N 0.345 120.864 120.400 0.198 0.000 2.472 146 D HA 0.184 4.824 4.640 0.000 0.000 0.234 146 D C 1.096 177.458 176.300 0.104 0.000 1.088 146 D CA -0.102 53.982 54.000 0.141 0.000 0.882 146 D CB 0.675 41.546 40.800 0.118 0.000 1.037 146 D HN -0.091 nan 8.370 nan 0.000 0.520 147 M N 2.199 121.863 119.600 0.106 0.000 2.419 147 M HA -0.124 4.356 4.480 0.000 0.000 0.260 147 M C 1.729 178.072 176.300 0.073 0.000 1.073 147 M CA 0.779 56.137 55.300 0.097 0.000 1.056 147 M CB -1.268 31.419 32.600 0.145 0.000 1.394 147 M HN 0.513 nan 8.290 nan 0.000 0.444 148 A N -0.553 122.306 122.820 0.065 0.000 2.016 148 A HA -0.049 4.271 4.320 0.000 0.000 0.217 148 A C 0.747 178.356 177.584 0.042 0.000 1.162 148 A CA 0.440 52.505 52.037 0.046 0.000 0.662 148 A CB -0.367 18.657 19.000 0.041 0.000 0.812 148 A HN 0.312 nan 8.150 nan 0.000 0.450 149 D N 0.839 121.270 120.400 0.051 0.000 2.423 149 D HA 0.230 4.871 4.640 0.000 0.000 0.238 149 D C 0.682 177.002 176.300 0.033 0.000 1.142 149 D CA 0.685 54.712 54.000 0.044 0.000 0.884 149 D CB 0.703 41.539 40.800 0.059 0.000 1.199 149 D HN 0.285 nan 8.370 nan 0.000 0.438 150 T N -0.494 114.074 114.554 0.024 0.000 2.913 150 T HA 0.249 4.600 4.350 0.000 0.000 0.297 150 T C 0.152 174.858 174.700 0.010 0.000 1.029 150 T CA -0.858 61.251 62.100 0.015 0.000 1.104 150 T CB 0.549 69.422 68.868 0.009 0.000 0.964 150 T HN 0.036 nan 8.240 nan 0.000 0.532 151 V N 6.982 126.899 119.914 0.004 0.000 2.637 151 V HA 0.243 4.364 4.120 0.000 0.000 0.296 151 V C -1.663 174.424 176.094 -0.013 0.000 1.046 151 V CA -1.353 60.943 62.300 -0.006 0.000 1.066 151 V CB 0.364 32.180 31.823 -0.012 0.000 0.968 151 V HN 0.882 nan 8.190 nan 0.000 0.483 152 P HA 0.031 nan 4.420 nan 0.000 0.267 152 P C 0.413 177.693 177.300 -0.034 0.000 1.201 152 P CA 0.204 63.287 63.100 -0.028 0.000 0.775 152 P CB 0.408 32.089 31.700 -0.032 0.000 0.854 153 V N -1.404 118.487 119.914 -0.039 0.000 3.432 153 V HA 0.295 4.415 4.120 0.000 0.000 0.298 153 V C 0.138 176.199 176.094 -0.054 0.000 1.464 153 V CA 0.493 62.769 62.300 -0.040 0.000 1.046 153 V CB -0.192 31.613 31.823 -0.031 0.000 0.887 153 V HN 0.579 nan 8.190 nan 0.000 0.441 154 S N -1.788 113.871 115.700 -0.068 0.000 2.588 154 S HA 0.623 5.094 4.470 0.000 0.000 0.275 154 S C 0.353 174.878 174.600 -0.124 0.000 1.130 154 S CA 0.109 58.255 58.200 -0.089 0.000 0.855 154 S CB 1.852 65.007 63.200 -0.075 0.000 1.116 154 S HN -0.021 nan 8.310 nan 0.000 0.472 155 V N 2.228 122.038 119.914 -0.172 0.000 2.332 155 V HA -0.220 3.900 4.120 0.000 0.000 0.248 155 V C 2.747 178.724 176.094 -0.195 0.000 1.055 155 V CA 2.471 64.625 62.300 -0.243 0.000 1.038 155 V CB -1.267 30.359 31.823 -0.327 0.000 0.651 155 V HN 1.023 nan 8.190 nan 0.000 0.450 156 N N -0.154 118.456 118.700 -0.150 0.000 2.018 156 N HA -0.287 4.453 4.740 0.000 0.000 0.196 156 N C 1.972 177.388 175.510 -0.157 0.000 1.043 156 N CA 2.168 55.133 53.050 -0.142 0.000 0.856 156 N CB -0.082 38.348 38.487 -0.095 0.000 1.042 156 N HN 0.612 nan 8.380 nan 0.000 0.423 157 Q N 0.591 120.320 119.800 -0.118 0.000 2.096 157 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 157 Q C 2.387 178.315 176.000 -0.119 0.000 0.982 157 Q CA 1.106 56.850 55.803 -0.098 0.000 0.850 157 Q CB -0.176 28.523 28.738 -0.064 0.000 0.901 157 Q HN 0.478 nan 8.270 nan 0.000 0.422 158 L N 1.024 122.171 121.223 -0.126 0.000 2.083 158 L HA -0.192 4.148 4.340 0.000 0.000 0.209 158 L C 2.513 179.220 176.870 -0.272 0.000 1.083 158 L CA 1.447 56.233 54.840 -0.091 0.000 0.752 158 L CB -0.305 41.755 42.059 0.001 0.000 0.899 158 L HN 0.307 nan 8.230 nan 0.000 0.433 159 S N -1.312 114.008 115.700 -0.633 0.000 2.469 159 S HA -0.186 4.284 4.470 0.000 0.000 0.238 159 S C 1.394 175.643 174.600 -0.584 0.000 0.998 159 S CA 1.434 58.846 58.200 -1.314 0.000 0.957 159 S CB -0.796 61.839 63.200 -0.942 0.000 0.764 159 S HN 0.602 nan 8.310 nan 0.000 0.514 160 N N 0.666 119.200 118.700 -0.276 0.000 2.409 160 N HA 0.203 4.943 4.740 0.000 0.000 0.179 160 N C 0.170 175.666 175.510 -0.023 0.000 1.032 160 N CA 0.052 53.032 53.050 -0.117 0.000 0.898 160 N CB -0.180 38.262 38.487 -0.074 0.000 0.971 160 N HN 0.386 nan 8.380 nan 0.000 0.441 161 L N 1.450 122.679 121.223 0.009 0.000 2.482 161 L HA 0.050 4.390 4.340 0.000 0.000 0.273 161 L C 1.140 178.121 176.870 0.184 0.000 1.228 161 L CA -0.266 54.644 54.840 0.117 0.000 0.827 161 L CB 0.263 42.398 42.059 0.128 0.000 1.099 161 L HN 0.178 nan 8.230 nan 0.000 0.494 162 R N 1.228 121.882 120.500 0.258 0.000 2.442 162 R HA 0.116 4.456 4.340 0.000 0.000 0.291 162 R C 0.729 177.245 176.300 0.360 0.000 1.069 162 R CA 0.886 57.160 56.100 0.290 0.000 1.022 162 R CB 0.274 30.788 30.300 0.357 0.000 0.976 162 R HN 0.874 nan 8.270 nan 0.000 0.443 163 G N 3.545 112.513 108.800 0.280 0.000 2.160 163 G HA2 -0.341 3.619 3.960 0.000 0.000 0.251 163 G HA3 -0.341 3.619 3.960 0.000 0.000 0.251 163 G C -0.050 174.925 174.900 0.124 0.000 1.008 163 G CA 0.561 45.812 45.100 0.252 0.000 0.724 163 G HN 0.743 nan 8.290 nan 0.000 0.514 164 Y N 0.848 121.166 120.300 0.030 0.000 2.620 164 Y HA 0.384 4.934 4.550 0.000 0.000 0.330 164 Y C 0.656 176.540 175.900 -0.027 0.000 1.186 164 Y CA 0.239 58.329 58.100 -0.017 0.000 1.467 164 Y CB 0.732 39.197 38.460 0.008 0.000 1.262 164 Y HN 0.812 nan 8.280 nan 0.000 0.550 165 V N 2.791 122.205 119.914 -0.832 0.000 2.925 165 V HA 0.827 4.947 4.120 0.000 0.000 0.311 165 V C -0.780 174.754 176.094 -0.933 0.000 1.104 165 V CA -0.563 61.331 62.300 -0.677 0.000 0.954 165 V CB 1.524 33.139 31.823 -0.347 0.000 1.022 165 V HN 0.824 nan 8.190 nan 0.000 0.427 166 S N 1.326 116.635 115.700 -0.651 0.000 2.541 166 S HA 0.986 5.457 4.470 0.000 0.000 0.271 166 S C -0.400 173.939 174.600 -0.435 0.000 1.133 166 S CA 0.349 58.163 58.200 -0.644 0.000 0.876 166 S CB 1.611 64.544 63.200 -0.446 0.000 1.105 166 S HN 2.419 nan 8.310 nan 0.000 0.470 167 G N 2.093 110.605 108.800 -0.480 0.000 2.547 167 G HA2 0.417 4.377 3.960 0.000 0.000 0.291 167 G HA3 0.417 4.377 3.960 0.000 0.000 0.291 167 G C -1.929 172.758 174.900 -0.354 0.000 1.471 167 G CA -0.821 44.070 45.100 -0.349 0.000 0.798 167 G HN 0.787 nan 8.290 nan 0.000 0.504 168 Q N 0.058 119.640 119.800 -0.363 0.000 2.361 168 Q HA 0.207 4.547 4.340 0.000 0.000 0.276 168 Q C 1.170 176.982 176.000 -0.313 0.000 1.022 168 Q CA -0.487 55.086 55.803 -0.383 0.000 0.898 168 Q CB 2.215 30.514 28.738 -0.733 0.000 1.246 168 Q HN 0.271 nan 8.270 nan 0.000 0.410 169 V N 3.148 122.994 119.914 -0.113 0.000 2.828 169 V HA -0.178 3.942 4.120 0.000 0.000 0.260 169 V C 1.111 177.364 176.094 0.266 0.000 1.101 169 V CA 1.605 63.932 62.300 0.045 0.000 1.123 169 V CB -0.496 31.388 31.823 0.102 0.000 0.704 169 V HN 0.935 nan 8.190 nan 0.000 0.493 170 W N -1.740 119.627 121.300 0.112 0.000 3.127 170 W HA 0.450 5.110 4.660 0.000 0.000 0.344 170 W C 0.592 177.163 176.519 0.086 0.000 1.151 170 W CA 0.241 57.644 57.345 0.097 0.000 1.765 170 W CB -0.580 28.911 29.460 0.051 0.000 1.085 170 W HN 0.256 nan 8.180 nan 0.000 0.596 171 S N 0.354 115.876 115.700 -0.298 0.000 2.745 171 S HA 0.669 5.139 4.470 0.000 0.000 0.292 171 S C 1.017 175.596 174.600 -0.036 0.000 1.133 171 S CA 0.721 58.735 58.200 -0.310 0.000 0.998 171 S CB 1.283 64.148 63.200 -0.558 0.000 1.087 171 S HN 0.752 nan 8.310 nan 0.000 0.551 172 G N 0.754 109.531 108.800 -0.038 0.000 2.184 172 G HA2 -0.200 3.760 3.960 0.000 0.000 0.206 172 G HA3 -0.200 3.760 3.960 0.000 0.000 0.206 172 G C 0.978 175.880 174.900 0.002 0.000 0.995 172 G CA 0.512 45.630 45.100 0.030 0.000 0.651 172 G HN 0.749 nan 8.290 nan 0.000 0.511 173 S N 0.616 116.308 115.700 -0.014 0.000 2.387 173 S HA -0.006 4.464 4.470 0.000 0.000 0.230 173 S C 2.717 177.291 174.600 -0.042 0.000 1.035 173 S CA 2.038 60.222 58.200 -0.028 0.000 1.014 173 S CB -0.343 62.852 63.200 -0.008 0.000 0.836 173 S HN 1.537 nan 8.310 nan 0.000 0.466 174 A N 1.248 124.047 122.820 -0.036 0.000 2.131 174 A HA 0.047 4.367 4.320 0.000 0.000 0.220 174 A C 2.193 179.730 177.584 -0.079 0.000 1.158 174 A CA 1.497 53.496 52.037 -0.064 0.000 0.665 174 A CB -1.105 17.864 19.000 -0.051 0.000 0.795 174 A HN 0.533 nan 8.150 nan 0.000 0.460 175 G N -0.531 108.276 108.800 0.012 0.000 2.509 175 G HA2 -0.049 3.911 3.960 0.000 0.000 0.218 175 G HA3 -0.049 3.911 3.960 0.000 0.000 0.218 175 G C 1.299 176.220 174.900 0.035 0.000 1.124 175 G CA 0.874 46.056 45.100 0.137 0.000 0.776 175 G HN 0.459 nan 8.290 nan 0.000 0.547 176 L N 1.159 122.334 121.223 -0.080 0.000 2.081 176 L HA -0.142 4.198 4.340 0.000 0.000 0.212 176 L C 2.840 179.608 176.870 -0.171 0.000 1.080 176 L CA 1.806 56.562 54.840 -0.139 0.000 0.754 176 L CB -1.063 40.909 42.059 -0.145 0.000 0.893 176 L HN 0.338 nan 8.230 nan 0.000 0.433 177 C N -0.263 118.885 119.300 -0.253 0.000 2.363 177 C HA -0.319 4.141 4.460 0.000 0.000 0.274 177 C C 2.668 177.465 174.990 -0.322 0.000 1.183 177 C CA 1.682 60.489 59.018 -0.353 0.000 1.771 177 C CB -1.542 25.868 27.740 -0.551 0.000 2.059 177 C HN 0.600 nan 8.230 nan 0.000 0.455 178 F N 1.000 120.893 119.950 -0.096 0.000 2.134 178 F HA -0.012 4.515 4.527 0.000 0.000 0.299 178 F C 2.358 178.074 175.800 -0.141 0.000 1.097 178 F CA 1.884 59.824 58.000 -0.101 0.000 1.264 178 F CB -0.518 38.432 39.000 -0.084 0.000 1.001 178 F HN 0.212 nan 8.300 nan 0.000 0.479 179 I N 0.086 120.660 120.570 0.006 0.000 2.163 179 I HA -0.306 3.864 4.170 0.000 0.000 0.240 179 I C 2.214 178.228 176.117 -0.171 0.000 1.081 179 I CA 1.483 62.700 61.300 -0.138 0.000 1.353 179 I CB -0.574 37.271 38.000 -0.258 0.000 1.054 179 I HN 0.120 nan 8.210 nan 0.000 0.407 180 N N 0.794 119.396 118.700 -0.163 0.000 2.430 180 N HA -0.143 4.597 4.740 0.000 0.000 0.186 180 N C 1.385 176.823 175.510 -0.119 0.000 1.032 180 N CA 1.467 54.427 53.050 -0.150 0.000 0.893 180 N CB -0.047 38.354 38.487 -0.143 0.000 0.957 180 N HN 0.512 nan 8.380 nan 0.000 0.442 181 G N -1.657 107.083 108.800 -0.100 0.000 2.267 181 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 181 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 181 G C 0.406 175.264 174.900 -0.069 0.000 0.998 181 G CA 0.981 46.038 45.100 -0.072 0.000 0.620 181 G HN 0.658 nan 8.290 nan 0.000 0.529 182 T N -1.034 113.465 114.554 -0.092 0.000 2.855 182 T HA 0.561 4.911 4.350 0.000 0.000 0.314 182 T C 0.560 175.196 174.700 -0.106 0.000 1.077 182 T CA 0.905 62.950 62.100 -0.091 0.000 1.095 182 T CB 0.895 69.703 68.868 -0.101 0.000 0.987 182 T HN 1.566 nan 8.240 nan 0.000 0.546 183 R N -0.313 120.133 120.500 -0.090 0.000 2.297 183 R HA 0.630 4.970 4.340 0.000 0.000 0.308 183 R C -0.146 176.084 176.300 -0.117 0.000 1.029 183 R CA -0.892 55.153 56.100 -0.092 0.000 0.929 183 R CB -0.593 29.672 30.300 -0.058 0.000 1.046 183 R HN 0.991 nan 8.270 nan 0.000 0.461 184 C N 0.149 119.357 119.300 -0.154 0.000 3.171 184 C HA 0.869 5.329 4.460 0.000 0.000 0.308 184 C C 1.845 176.752 174.990 -0.138 0.000 1.334 184 C CA 0.164 59.087 59.018 -0.158 0.000 1.473 184 C CB 2.083 29.691 27.740 -0.220 0.000 1.866 184 C HN 1.062 nan 8.230 nan 0.000 0.465 185 S N 0.356 115.992 115.700 -0.106 0.000 2.517 185 S HA 0.047 4.517 4.470 0.000 0.000 0.228 185 S C 0.808 175.366 174.600 -0.071 0.000 1.060 185 S CA 0.694 58.850 58.200 -0.074 0.000 0.937 185 S CB -0.266 62.904 63.200 -0.051 0.000 0.840 185 S HN 0.911 nan 8.310 nan 0.000 0.546 186 D N 2.140 122.496 120.400 -0.074 0.000 2.736 186 D HA 0.070 4.710 4.640 0.000 0.000 0.228 186 D C 0.081 176.339 176.300 -0.071 0.000 1.077 186 D CA 0.146 54.110 54.000 -0.060 0.000 1.096 186 D CB -0.230 40.539 40.800 -0.052 0.000 1.138 186 D HN 0.196 nan 8.370 nan 0.000 0.461 187 T N -0.382 114.136 114.554 -0.059 0.000 3.065 187 T HA -0.045 4.305 4.350 0.000 0.000 0.252 187 T C 1.950 176.669 174.700 0.033 0.000 1.099 187 T CA 0.086 62.169 62.100 -0.029 0.000 1.063 187 T CB 0.161 69.026 68.868 -0.005 0.000 0.948 187 T HN 0.253 nan 8.240 nan 0.000 0.506 188 S N 1.871 117.579 115.700 0.013 0.000 2.393 188 S HA -0.214 4.256 4.470 0.000 0.000 0.234 188 S C 2.354 176.955 174.600 0.002 0.000 1.064 188 S CA 2.211 60.418 58.200 0.011 0.000 1.088 188 S CB -0.746 62.453 63.200 -0.002 0.000 0.939 188 S HN 0.826 nan 8.310 nan 0.000 0.448 189 T N 0.256 114.803 114.554 -0.012 0.000 3.085 189 T HA 0.401 4.751 4.350 0.000 0.000 0.263 189 T C 0.678 175.367 174.700 -0.018 0.000 1.127 189 T CA 0.468 62.547 62.100 -0.034 0.000 1.103 189 T CB -0.366 68.471 68.868 -0.051 0.000 0.921 189 T HN 0.414 nan 8.240 nan 0.000 0.510 190 A N 2.638 125.479 122.820 0.036 0.000 2.548 190 A HA 0.398 4.718 4.320 0.000 0.000 0.247 190 A C 0.662 178.280 177.584 0.057 0.000 1.067 190 A CA -0.324 51.770 52.037 0.095 0.000 0.757 190 A CB -0.393 18.769 19.000 0.270 0.000 0.996 190 A HN 0.494 nan 8.150 nan 0.000 0.504 191 I N 3.301 123.903 120.570 0.052 0.000 2.191 191 I HA 0.178 4.348 4.170 0.000 0.000 0.289 191 I C 0.722 176.856 176.117 0.029 0.000 1.141 191 I CA 0.748 62.049 61.300 0.002 0.000 1.430 191 I CB -1.107 36.916 38.000 0.038 0.000 1.497 191 I HN 0.493 nan 8.210 nan 0.000 0.636 192 S N 2.964 118.658 115.700 -0.011 0.000 2.548 192 S HA 0.722 5.192 4.470 0.000 0.000 0.286 192 S C -0.485 174.042 174.600 -0.121 0.000 1.098 192 S CA -0.280 57.880 58.200 -0.067 0.000 0.930 192 S CB 2.332 65.442 63.200 -0.150 0.000 1.070 192 S HN 0.536 nan 8.310 nan 0.000 0.480 193 T N 2.145 116.648 114.554 -0.085 0.000 2.916 193 T HA 0.685 5.035 4.350 0.000 0.000 0.305 193 T C -1.244 173.517 174.700 0.102 0.000 1.119 193 T CA -0.255 61.842 62.100 -0.005 0.000 1.008 193 T CB 1.617 70.484 68.868 -0.002 0.000 1.129 193 T HN 0.610 nan 8.240 nan 0.000 0.480 194 T N 3.663 118.288 114.554 0.119 0.000 2.912 194 T HA 0.612 4.962 4.350 0.000 0.000 0.288 194 T C -0.699 174.016 174.700 0.024 0.000 1.030 194 T CA -0.607 61.527 62.100 0.057 0.000 1.020 194 T CB 1.447 70.271 68.868 -0.074 0.000 1.056 194 T HN 0.526 nan 8.240 nan 0.000 0.480 195 L N 2.175 123.267 121.223 -0.217 0.000 2.371 195 L HA 0.318 4.658 4.340 0.000 0.000 0.272 195 L C 0.832 177.570 176.870 -0.221 0.000 1.124 195 L CA 0.155 54.696 54.840 -0.498 0.000 0.816 195 L CB 0.494 42.198 42.059 -0.592 0.000 1.129 195 L HN 0.601 nan 8.230 nan 0.000 0.448 196 D N 2.362 122.667 120.400 -0.159 0.000 2.126 196 D HA -0.210 4.430 4.640 0.000 0.000 0.190 196 D C 1.850 178.124 176.300 -0.045 0.000 1.001 196 D CA 2.052 56.013 54.000 -0.065 0.000 0.841 196 D CB -0.106 40.661 40.800 -0.054 0.000 0.949 196 D HN 0.385 nan 8.370 nan 0.000 0.446 197 V N -0.818 119.080 119.914 -0.027 0.000 0.489 197 V HA -0.403 3.717 4.120 0.000 0.000 0.092 197 V C 2.042 178.150 176.094 0.022 0.000 2.367 197 V CA 2.564 64.877 62.300 0.022 0.000 3.630 197 V CB -1.509 30.322 31.823 0.013 0.000 0.914 197 V HN 0.470 nan 8.190 nan 0.000 0.957 198 S N -1.400 114.297 115.700 -0.005 0.000 2.527 198 S HA 0.024 4.494 4.470 0.000 0.000 0.222 198 S C 1.111 175.701 174.600 -0.017 0.000 0.985 198 S CA 1.237 59.429 58.200 -0.014 0.000 0.921 198 S CB 0.083 63.272 63.200 -0.019 0.000 0.772 198 S HN 0.644 nan 8.310 nan 0.000 0.529 199 K N 1.031 121.417 120.400 -0.023 0.000 2.399 199 K HA 0.492 4.812 4.320 0.000 0.000 0.204 199 K C -0.109 176.476 176.600 -0.025 0.000 1.023 199 K CA -0.191 56.067 56.287 -0.048 0.000 1.127 199 K CB 0.050 32.487 32.500 -0.105 0.000 0.856 199 K HN 0.411 nan 8.250 nan 0.000 0.514 200 L N -0.889 120.366 121.223 0.053 0.000 2.472 200 L HA 0.165 4.505 4.340 0.000 0.000 0.260 200 L C 1.927 178.881 176.870 0.141 0.000 1.209 200 L CA -0.070 54.863 54.840 0.155 0.000 0.817 200 L CB 0.411 42.619 42.059 0.248 0.000 1.106 200 L HN 0.262 nan 8.230 nan 0.000 0.479 201 G N 1.549 110.475 108.800 0.211 0.000 2.529 201 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 201 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 201 G C 0.525 175.446 174.900 0.035 0.000 1.177 201 G CA 1.101 46.281 45.100 0.132 0.000 0.773 201 G HN 0.756 nan 8.290 nan 0.000 0.573 202 K N -2.176 118.216 120.400 -0.013 0.000 2.430 202 K HA 0.608 4.928 4.320 0.000 0.000 0.268 202 K C 0.496 177.003 176.600 -0.155 0.000 1.043 202 K CA -0.869 55.319 56.287 -0.164 0.000 0.899 202 K CB 1.723 34.026 32.500 -0.329 0.000 1.472 202 K HN -0.054 nan 8.250 nan 0.000 0.451 203 K N -0.041 120.218 120.400 -0.235 0.000 2.190 203 K HA 0.132 4.453 4.320 0.000 0.000 0.202 203 K C -0.590 175.707 176.600 -0.505 0.000 1.045 203 K CA 0.168 56.235 56.287 -0.367 0.000 0.976 203 K CB 0.239 32.409 32.500 -0.550 0.000 0.849 203 K HN 0.498 nan 8.250 nan 0.000 0.468 204 W N 1.051 122.212 121.300 -0.231 0.000 2.316 204 W HA 0.308 4.969 4.660 0.000 0.000 0.308 204 W C -0.839 175.416 176.519 -0.441 0.000 1.106 204 W CA -0.886 56.292 57.345 -0.278 0.000 1.262 204 W CB 0.485 29.837 29.460 -0.181 0.000 1.233 204 W HN -0.022 nan 8.180 nan 0.000 0.447 205 Y N 4.319 124.407 120.300 -0.352 0.000 2.457 205 Y HA 0.442 4.992 4.550 0.000 0.000 0.333 205 Y C -1.691 174.060 175.900 -0.248 0.000 1.119 205 Y CA -2.797 55.088 58.100 -0.360 0.000 1.143 205 Y CB 1.315 39.456 38.460 -0.533 0.000 1.230 205 Y HN 0.128 nan 8.280 nan 0.000 0.469 206 P HA 0.035 nan 4.420 nan 0.000 0.284 206 P C -1.273 176.270 177.300 0.405 0.000 1.253 206 P CA -0.289 62.955 63.100 0.239 0.000 0.800 206 P CB 0.886 32.692 31.700 0.177 0.000 0.961 207 Y N 4.089 124.581 120.300 0.319 0.000 2.465 207 Y HA 0.136 4.686 4.550 0.000 0.000 0.331 207 Y C 0.120 176.129 175.900 0.182 0.000 1.102 207 Y CA 0.643 58.911 58.100 0.280 0.000 1.358 207 Y CB 0.406 38.989 38.460 0.205 0.000 1.213 207 Y HN 0.179 nan 8.280 nan 0.000 0.525 208 K N 3.995 124.268 120.400 -0.212 0.000 2.340 208 K HA 0.429 4.749 4.320 0.000 0.000 0.244 208 K C -0.557 175.796 176.600 -0.411 0.000 0.973 208 K CA -0.761 55.447 56.287 -0.132 0.000 0.828 208 K CB 1.808 34.312 32.500 0.007 0.000 1.226 208 K HN 0.740 nan 8.250 nan 0.000 0.437 209 T N -2.526 111.831 114.554 -0.329 0.000 2.918 209 T HA 0.250 4.600 4.350 0.000 0.000 0.286 209 T C 1.187 175.482 174.700 -0.675 0.000 1.026 209 T CA -0.631 60.999 62.100 -0.783 0.000 1.031 209 T CB 1.542 70.193 68.868 -0.362 0.000 1.046 209 T HN 0.323 nan 8.240 nan 0.000 0.479 210 S N 1.298 116.391 115.700 -1.013 0.000 2.369 210 S HA -0.177 4.293 4.470 0.000 0.000 0.225 210 S C 2.517 177.054 174.600 -0.105 0.000 1.043 210 S CA 1.625 59.620 58.200 -0.342 0.000 1.074 210 S CB -1.093 62.030 63.200 -0.128 0.000 0.962 210 S HN 0.958 nan 8.310 nan 0.000 0.433 211 A N 1.381 124.132 122.820 -0.114 0.000 1.884 211 A HA -0.276 4.044 4.320 0.000 0.000 0.219 211 A C 1.937 179.514 177.584 -0.013 0.000 1.197 211 A CA 2.362 54.381 52.037 -0.031 0.000 0.637 211 A CB -1.185 17.802 19.000 -0.021 0.000 0.827 211 A HN 0.517 nan 8.150 nan 0.000 0.450 212 D N -2.372 118.012 120.400 -0.028 0.000 2.084 212 D HA -0.196 4.445 4.640 0.000 0.000 0.194 212 D C 1.799 178.111 176.300 0.020 0.000 0.990 212 D CA 1.679 55.678 54.000 -0.001 0.000 0.826 212 D CB -0.279 40.525 40.800 0.006 0.000 0.971 212 D HN 0.534 nan 8.370 nan 0.000 0.453 213 Y N 0.792 121.042 120.300 -0.083 0.000 2.128 213 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 213 Y C 2.122 178.001 175.900 -0.035 0.000 1.154 213 Y CA 2.110 60.177 58.100 -0.055 0.000 1.149 213 Y CB -0.611 37.803 38.460 -0.077 0.000 0.976 213 Y HN 0.031 nan 8.280 nan 0.000 0.505 214 A N -0.530 122.361 122.820 0.119 0.000 1.892 214 A HA -0.258 4.062 4.320 0.000 0.000 0.218 214 A C 2.243 179.796 177.584 -0.051 0.000 1.188 214 A CA 2.586 54.653 52.037 0.050 0.000 0.631 214 A CB -1.475 17.567 19.000 0.070 0.000 0.822 214 A HN 0.533 nan 8.150 nan 0.000 0.447 215 T N 0.153 114.682 114.554 -0.043 0.000 2.746 215 T HA -0.021 4.329 4.350 0.000 0.000 0.267 215 T C 2.212 176.860 174.700 -0.086 0.000 1.039 215 T CA 1.657 63.728 62.100 -0.049 0.000 1.142 215 T CB -0.499 68.351 68.868 -0.029 0.000 0.866 215 T HN 0.634 nan 8.240 nan 0.000 0.444 216 A N 1.662 124.403 122.820 -0.133 0.000 1.851 216 A HA -0.093 4.227 4.320 0.000 0.000 0.216 216 A C 2.616 180.083 177.584 -0.194 0.000 1.195 216 A CA 2.054 53.994 52.037 -0.162 0.000 0.622 216 A CB -1.161 17.717 19.000 -0.203 0.000 0.831 216 A HN 0.506 nan 8.150 nan 0.000 0.444 217 V N -1.749 117.976 119.914 -0.314 0.000 2.913 217 V HA 0.022 4.142 4.120 0.000 0.000 0.260 217 V C 2.188 178.209 176.094 -0.122 0.000 1.098 217 V CA 1.665 63.816 62.300 -0.247 0.000 1.121 217 V CB -1.699 29.930 31.823 -0.325 0.000 0.714 217 V HN 0.438 nan 8.190 nan 0.000 0.487 218 G N 0.432 109.172 108.800 -0.100 0.000 2.408 218 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 218 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 218 G C 1.460 176.334 174.900 -0.045 0.000 1.150 218 G CA 1.210 46.278 45.100 -0.053 0.000 0.776 218 G HN 0.459 nan 8.290 nan 0.000 0.542 219 V N 0.088 119.970 119.914 -0.053 0.000 2.323 219 V HA 0.068 4.188 4.120 0.000 0.000 0.244 219 V C 0.670 176.742 176.094 -0.037 0.000 1.041 219 V CA 1.690 63.966 62.300 -0.040 0.000 1.025 219 V CB -0.099 31.700 31.823 -0.040 0.000 0.656 219 V HN 0.422 nan 8.190 nan 0.000 0.451 220 D N -2.022 118.348 120.400 -0.050 0.000 2.812 220 D HA 0.121 4.761 4.640 0.000 0.000 0.210 220 D C 0.429 176.696 176.300 -0.054 0.000 1.260 220 D CA -0.136 53.840 54.000 -0.039 0.000 0.817 220 D CB 2.324 43.108 40.800 -0.026 0.000 1.694 220 D HN -0.113 nan 8.370 nan 0.000 0.530 221 V N 3.942 123.833 119.914 -0.039 0.000 2.324 221 V HA -0.277 3.843 4.120 0.000 0.000 0.250 221 V C 2.040 178.120 176.094 -0.023 0.000 1.060 221 V CA 2.089 64.368 62.300 -0.036 0.000 1.042 221 V CB -0.769 31.054 31.823 -0.001 0.000 0.650 221 V HN 0.568 nan 8.190 nan 0.000 0.450 222 N N 0.160 118.856 118.700 -0.005 0.000 2.348 222 N HA -0.083 4.657 4.740 0.000 0.000 0.185 222 N C 1.531 177.046 175.510 0.008 0.000 1.019 222 N CA 1.022 54.080 53.050 0.013 0.000 0.880 222 N CB -0.407 38.090 38.487 0.016 0.000 0.965 222 N HN 0.492 nan 8.380 nan 0.000 0.437 223 I N 0.122 120.677 120.570 -0.025 0.000 2.850 223 I HA -0.200 3.970 4.170 0.000 0.000 0.266 223 I C 2.010 178.111 176.117 -0.026 0.000 1.257 223 I CA 0.293 61.574 61.300 -0.031 0.000 1.465 223 I CB -0.231 37.730 38.000 -0.064 0.000 1.091 223 I HN 0.229 nan 8.210 nan 0.000 0.467 224 A N 0.764 123.568 122.820 -0.027 0.000 1.970 224 A HA -0.160 4.160 4.320 0.000 0.000 0.216 224 A C 2.475 180.165 177.584 0.177 0.000 1.170 224 A CA 1.665 53.730 52.037 0.047 0.000 0.645 224 A CB -0.884 18.150 19.000 0.056 0.000 0.816 224 A HN 0.463 nan 8.150 nan 0.000 0.447 225 T N -1.008 113.633 114.554 0.145 0.000 2.778 225 T HA -0.085 4.265 4.350 0.000 0.000 0.269 225 T C -0.170 174.674 174.700 0.240 0.000 1.050 225 T CA 1.545 63.757 62.100 0.187 0.000 1.137 225 T CB -1.076 67.877 68.868 0.142 0.000 0.860 225 T HN 0.437 nan 8.240 nan 0.000 0.468 226 P HA 0.304 nan 4.420 nan 0.000 0.255 226 P C 1.150 178.599 177.300 0.247 0.000 1.248 226 P CA 0.217 63.412 63.100 0.158 0.000 0.807 226 P CB -0.014 31.727 31.700 0.069 0.000 1.150 227 L N -1.321 120.093 121.223 0.318 0.000 2.537 227 L HA 0.283 4.623 4.340 0.000 0.000 0.224 227 L C 0.854 177.958 176.870 0.390 0.000 1.065 227 L CA 0.162 55.216 54.840 0.357 0.000 0.860 227 L CB 0.791 43.035 42.059 0.307 0.000 1.086 227 L HN -0.209 nan 8.230 nan 0.000 0.482 228 V N 0.632 120.730 119.914 0.308 0.000 2.808 228 V HA 0.353 4.473 4.120 0.000 0.000 0.308 228 V C -1.846 174.178 176.094 -0.116 0.000 1.099 228 V CA -1.322 60.989 62.300 0.018 0.000 0.920 228 V CB 2.581 34.437 31.823 0.054 0.000 1.014 228 V HN -0.175 nan 8.190 nan 0.000 0.425 229 P HA 0.206 nan 4.420 nan 0.000 0.218 229 P C 0.177 177.474 177.300 -0.005 0.000 1.152 229 P CA 1.448 64.402 63.100 -0.244 0.000 0.826 229 P CB 0.654 32.152 31.700 -0.337 0.000 0.790 230 A N -0.808 121.970 122.820 -0.070 0.000 2.515 230 A HA 0.628 4.948 4.320 0.000 0.000 0.292 230 A C -1.297 176.226 177.584 -0.102 0.000 1.065 230 A CA -0.894 51.038 52.037 -0.175 0.000 0.641 230 A CB 0.840 19.562 19.000 -0.462 0.000 1.306 230 A HN 0.167 nan 8.150 nan 0.000 0.441 231 R N -0.262 120.168 120.500 -0.116 0.000 2.750 231 R HA 0.820 5.160 4.340 0.000 0.000 0.281 231 R C -1.573 174.690 176.300 -0.061 0.000 0.972 231 R CA -0.699 55.358 56.100 -0.071 0.000 0.912 231 R CB 1.568 31.828 30.300 -0.067 0.000 1.187 231 R HN 0.914 nan 8.270 nan 0.000 0.464 232 L N 3.561 124.679 121.223 -0.175 0.000 2.265 232 L HA 0.436 4.776 4.340 0.000 0.000 0.289 232 L C -0.623 176.051 176.870 -0.327 0.000 1.033 232 L CA -0.632 53.971 54.840 -0.394 0.000 0.814 232 L CB 1.686 43.298 42.059 -0.745 0.000 1.203 232 L HN 0.648 nan 8.230 nan 0.000 0.423 233 V N 5.056 124.802 119.914 -0.279 0.000 2.539 233 V HA 0.666 4.786 4.120 0.000 0.000 0.292 233 V C -0.241 175.738 176.094 -0.191 0.000 1.045 233 V CA -0.318 61.873 62.300 -0.182 0.000 0.945 233 V CB 1.418 33.178 31.823 -0.106 0.000 0.993 233 V HN 0.732 nan 8.190 nan 0.000 0.464 234 I N 4.490 124.973 120.570 -0.144 0.000 2.608 234 I HA 0.863 5.033 4.170 0.000 0.000 0.295 234 I C -0.012 176.065 176.117 -0.067 0.000 1.049 234 I CA -0.767 60.460 61.300 -0.122 0.000 1.063 234 I CB 2.124 40.041 38.000 -0.139 0.000 1.248 234 I HN 0.964 nan 8.210 nan 0.000 0.424 235 A N 6.429 129.232 122.820 -0.028 0.000 2.422 235 A HA 0.909 5.229 4.320 0.000 0.000 0.302 235 A C -1.454 176.147 177.584 0.029 0.000 1.041 235 A CA -0.387 51.643 52.037 -0.011 0.000 0.708 235 A CB 1.342 20.321 19.000 -0.035 0.000 1.257 235 A HN 0.614 nan 8.150 nan 0.000 0.414 236 L N 3.073 124.298 121.223 0.003 0.000 2.409 236 L HA 0.827 5.167 4.340 0.000 0.000 0.272 236 L C -0.300 176.579 176.870 0.015 0.000 0.980 236 L CA -0.309 54.538 54.840 0.013 0.000 0.826 236 L CB 1.832 43.879 42.059 -0.020 0.000 1.268 236 L HN 0.899 nan 8.230 nan 0.000 0.407 237 L N -1.252 119.994 121.223 0.038 0.000 2.816 237 L HA 0.670 5.010 4.340 0.000 0.000 0.262 237 L C -1.010 175.886 176.870 0.043 0.000 1.106 237 L CA -0.869 53.986 54.840 0.025 0.000 0.973 237 L CB 1.788 43.847 42.059 -0.000 0.000 1.570 237 L HN 0.507 nan 8.230 nan 0.000 0.379 238 D N -0.645 119.777 120.400 0.036 0.000 3.076 238 D HA -0.129 4.511 4.640 0.000 0.000 0.218 238 D C 0.528 176.856 176.300 0.047 0.000 1.156 238 D CA 1.369 55.396 54.000 0.044 0.000 0.921 238 D CB -1.227 39.610 40.800 0.062 0.000 1.113 238 D HN 1.059 nan 8.370 nan 0.000 0.418 239 G N 0.074 108.897 108.800 0.039 0.000 2.634 239 G HA2 0.360 4.320 3.960 0.000 0.000 0.255 239 G HA3 0.360 4.320 3.960 0.000 0.000 0.255 239 G C 1.044 175.964 174.900 0.033 0.000 1.205 239 G CA 0.409 45.533 45.100 0.040 0.000 0.884 239 G HN 0.210 nan 8.290 nan 0.000 0.549 240 S N -1.895 113.824 115.700 0.032 0.000 2.535 240 S HA 0.272 4.742 4.470 0.000 0.000 0.214 240 S C 0.991 175.602 174.600 0.018 0.000 0.980 240 S CA 0.529 58.743 58.200 0.024 0.000 0.907 240 S CB 0.165 63.379 63.200 0.022 0.000 0.790 240 S HN 0.655 nan 8.310 nan 0.000 0.510 241 S N 0.817 116.528 115.700 0.018 0.000 2.600 241 S HA 0.555 5.025 4.470 0.000 0.000 0.300 241 S C 0.823 175.431 174.600 0.013 0.000 1.087 241 S CA -0.046 58.162 58.200 0.014 0.000 0.965 241 S CB 1.797 65.006 63.200 0.014 0.000 1.089 241 S HN 0.387 nan 8.310 nan 0.000 0.496 242 S N 1.526 117.232 115.700 0.010 0.000 2.528 242 S HA 0.155 4.625 4.470 0.000 0.000 0.219 242 S C 0.455 175.060 174.600 0.008 0.000 0.985 242 S CA -0.012 58.192 58.200 0.008 0.000 0.914 242 S CB -0.294 62.910 63.200 0.006 0.000 0.776 242 S HN 0.619 nan 8.310 nan 0.000 0.526 243 T N 3.258 117.818 114.554 0.010 0.000 2.758 243 T HA 0.695 5.045 4.350 0.000 0.000 0.285 243 T C 0.179 174.887 174.700 0.013 0.000 0.981 243 T CA -0.347 61.759 62.100 0.010 0.000 0.965 243 T CB 1.275 70.148 68.868 0.009 0.000 0.927 243 T HN 0.507 nan 8.240 nan 0.000 0.448 244 A N 3.474 126.302 122.820 0.013 0.000 2.603 244 A HA 0.298 4.619 4.320 0.000 0.000 0.235 244 A C 0.195 177.791 177.584 0.021 0.000 1.035 244 A CA 0.029 52.076 52.037 0.017 0.000 0.755 244 A CB -0.077 18.932 19.000 0.015 0.000 0.954 244 A HN 0.686 nan 8.150 nan 0.000 0.511 245 V N 2.761 122.692 119.914 0.029 0.000 2.409 245 V HA 0.516 4.637 4.120 0.000 0.000 0.291 245 V C 0.741 176.862 176.094 0.045 0.000 1.020 245 V CA -0.262 62.059 62.300 0.034 0.000 0.848 245 V CB 1.276 33.122 31.823 0.037 0.000 0.990 245 V HN 1.284 nan 8.190 nan 0.000 0.430 246 A N 3.838 126.683 122.820 0.042 0.000 2.537 246 A HA 0.530 4.851 4.320 0.000 0.000 0.260 246 A C 1.173 178.802 177.584 0.075 0.000 1.082 246 A CA 0.716 52.783 52.037 0.050 0.000 0.765 246 A CB 0.309 19.330 19.000 0.036 0.000 1.019 246 A HN 1.325 nan 8.150 nan 0.000 0.507 247 A N 2.685 125.570 122.820 0.109 0.000 1.944 247 A HA 0.627 4.947 4.320 0.000 0.000 0.207 247 A C 1.224 178.918 177.584 0.182 0.000 1.265 247 A CA 1.417 53.557 52.037 0.171 0.000 0.712 247 A CB -0.109 19.021 19.000 0.216 0.000 0.915 247 A HN 2.102 nan 8.150 nan 0.000 0.470 248 G N -0.879 108.018 108.800 0.163 0.000 2.393 248 G HA2 0.497 4.457 3.960 0.000 0.000 0.264 248 G HA3 0.497 4.457 3.960 0.000 0.000 0.264 248 G C -1.514 173.376 174.900 -0.016 0.000 1.221 248 G CA -0.273 44.817 45.100 -0.017 0.000 0.912 248 G HN 0.716 nan 8.290 nan 0.000 0.483 249 R N -0.983 119.405 120.500 -0.186 0.000 2.710 249 R HA 0.670 5.010 4.340 0.000 0.000 0.270 249 R C -1.443 174.752 176.300 -0.175 0.000 1.021 249 R CA -0.964 55.039 56.100 -0.161 0.000 0.889 249 R CB 1.580 31.694 30.300 -0.309 0.000 1.243 249 R HN 0.449 nan 8.270 nan 0.000 0.464 250 I N 2.071 122.568 120.570 -0.122 0.000 2.336 250 I HA 0.338 4.508 4.170 0.000 0.000 0.292 250 I C -0.867 175.163 176.117 -0.145 0.000 0.991 250 I CA -0.846 60.455 61.300 0.002 0.000 1.227 250 I CB 0.846 38.902 38.000 0.093 0.000 1.366 250 I HN 0.435 nan 8.210 nan 0.000 0.466 251 Y N 4.614 124.944 120.300 0.050 0.000 2.420 251 Y HA 0.418 4.968 4.550 0.000 0.000 0.334 251 Y C 0.115 176.009 175.900 -0.011 0.000 1.094 251 Y CA -0.569 57.534 58.100 0.006 0.000 1.126 251 Y CB 1.751 40.176 38.460 -0.059 0.000 1.217 251 Y HN 0.474 nan 8.280 nan 0.000 0.462 252 C N 2.274 121.633 119.300 0.098 0.000 2.322 252 C HA 0.725 5.185 4.460 0.000 0.000 0.324 252 C C -0.457 174.446 174.990 -0.145 0.000 1.284 252 C CA -0.188 58.766 59.018 -0.107 0.000 1.606 252 C CB -0.677 27.005 27.740 -0.097 0.000 2.251 252 C HN 0.859 nan 8.230 nan 0.000 0.502 253 T N 6.281 120.689 114.554 -0.243 0.000 2.792 253 T HA 0.645 4.995 4.350 0.000 0.000 0.280 253 T C -1.126 173.410 174.700 -0.273 0.000 0.990 253 T CA -0.085 61.809 62.100 -0.343 0.000 0.960 253 T CB 0.757 69.493 68.868 -0.219 0.000 0.939 253 T HN 0.716 nan 8.240 nan 0.000 0.439 254 Y N -0.842 119.421 120.300 -0.062 0.000 2.588 254 Y HA 0.795 5.345 4.550 0.000 0.000 0.343 254 Y C -0.618 175.352 175.900 0.117 0.000 1.065 254 Y CA -1.452 56.650 58.100 0.004 0.000 1.038 254 Y CB 1.017 39.519 38.460 0.069 0.000 1.297 254 Y HN 0.360 nan 8.280 nan 0.000 0.467 255 T N 4.031 118.808 114.554 0.372 0.000 2.892 255 T HA 0.503 4.853 4.350 0.000 0.000 0.311 255 T C -1.164 173.765 174.700 0.380 0.000 1.033 255 T CA -0.346 61.933 62.100 0.298 0.000 0.991 255 T CB 0.284 69.249 68.868 0.162 0.000 0.981 255 T HN 0.769 nan 8.240 nan 0.000 0.457 256 I N 2.873 123.667 120.570 0.374 0.000 2.530 256 I HA 0.466 4.636 4.170 0.000 0.000 0.297 256 I C -0.818 175.361 176.117 0.104 0.000 1.011 256 I CA -0.870 60.577 61.300 0.244 0.000 1.107 256 I CB 1.766 39.838 38.000 0.118 0.000 1.285 256 I HN 0.489 nan 8.210 nan 0.000 0.436 257 Q N 7.928 127.778 119.800 0.083 0.000 2.325 257 Q HA 0.508 4.848 4.340 0.000 0.000 0.262 257 Q C -1.307 174.767 176.000 0.123 0.000 0.968 257 Q CA -0.514 55.354 55.803 0.108 0.000 0.877 257 Q CB 2.276 31.139 28.738 0.209 0.000 1.253 257 Q HN 0.587 nan 8.270 nan 0.000 0.448 258 M N 4.374 123.886 119.600 -0.146 0.000 2.294 258 M HA 0.595 5.075 4.480 0.000 0.000 0.335 258 M C -0.377 175.741 176.300 -0.304 0.000 1.079 258 M CA -0.669 54.412 55.300 -0.365 0.000 0.982 258 M CB 1.389 33.298 32.600 -1.151 0.000 1.651 258 M HN 0.602 nan 8.290 nan 0.000 0.437 259 I N -1.519 119.058 120.570 0.013 0.000 3.145 259 I HA 0.604 4.774 4.170 0.000 0.000 0.313 259 I C -0.935 175.347 176.117 0.274 0.000 1.122 259 I CA -0.954 60.403 61.300 0.094 0.000 0.987 259 I CB 2.073 39.900 38.000 -0.288 0.000 1.236 259 I HN 0.790 nan 8.210 nan 0.000 0.453 260 E N 1.103 121.394 120.200 0.152 0.000 2.393 260 E HA -0.131 4.219 4.350 0.000 0.000 0.169 260 E C -2.347 174.285 176.600 0.053 0.000 1.591 260 E CA -0.110 56.329 56.400 0.064 0.000 0.661 260 E CB -1.274 28.421 29.700 -0.009 0.000 1.097 260 E HN 0.545 nan 8.360 nan 0.000 0.356 261 P HA -0.057 nan 4.420 nan 0.000 0.269 261 P C 0.011 177.162 177.300 -0.248 0.000 1.211 261 P CA 0.291 63.151 63.100 -0.399 0.000 0.781 261 P CB 1.305 32.685 31.700 -0.533 0.000 0.877 262 T N -0.731 113.647 114.554 -0.294 0.000 2.840 262 T HA 0.552 4.902 4.350 0.000 0.000 0.317 262 T C -1.290 173.282 174.700 -0.213 0.000 1.401 262 T CA -0.612 61.374 62.100 -0.190 0.000 1.028 262 T CB 0.821 69.618 68.868 -0.119 0.000 1.317 262 T HN 0.420 nan 8.240 nan 0.000 0.495 263 A N 2.255 124.983 122.820 -0.153 0.000 2.492 263 A HA 0.455 4.776 4.320 0.000 0.000 0.254 263 A C 1.712 179.216 177.584 -0.134 0.000 1.091 263 A CA 0.505 52.457 52.037 -0.141 0.000 0.768 263 A CB -0.163 18.778 19.000 -0.098 0.000 1.028 263 A HN 1.440 nan 8.150 nan 0.000 0.498 264 S N 3.162 118.770 115.700 -0.153 0.000 2.387 264 S HA -0.204 4.266 4.470 0.000 0.000 0.230 264 S C 1.884 176.436 174.600 -0.079 0.000 1.035 264 S CA 1.490 59.605 58.200 -0.142 0.000 1.014 264 S CB -0.668 62.445 63.200 -0.145 0.000 0.836 264 S HN 1.491 nan 8.310 nan 0.000 0.466 265 A N 1.482 124.266 122.820 -0.060 0.000 2.076 265 A HA 0.138 4.458 4.320 0.000 0.000 0.220 265 A C 2.173 179.747 177.584 -0.017 0.000 1.160 265 A CA 1.369 53.389 52.037 -0.029 0.000 0.653 265 A CB -0.703 18.280 19.000 -0.029 0.000 0.801 265 A HN 0.627 nan 8.150 nan 0.000 0.455 266 L N -0.834 120.372 121.223 -0.029 0.000 2.554 266 L HA 0.097 4.437 4.340 0.000 0.000 0.225 266 L C 0.628 177.502 176.870 0.006 0.000 1.104 266 L CA -0.273 54.559 54.840 -0.014 0.000 0.866 266 L CB -0.282 41.762 42.059 -0.026 0.000 1.047 266 L HN 0.230 nan 8.230 nan 0.000 0.468 267 N N 1.901 120.602 118.700 0.002 0.000 2.405 267 N HA 0.091 4.831 4.740 0.000 0.000 0.260 267 N C -0.765 174.822 175.510 0.128 0.000 1.152 267 N CA 0.244 53.324 53.050 0.049 0.000 0.948 267 N CB 0.347 38.813 38.487 -0.035 0.000 1.111 267 N HN 0.176 nan 8.380 nan 0.000 0.485 268 N N 0.000 118.777 118.700 0.128 0.000 1.763 268 N HA 0.000 4.740 4.740 0.000 0.000 0.220 268 N CA 0.000 53.118 53.050 0.113 0.000 0.885 268 N CB 0.000 38.525 38.487 0.063 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667