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 2wlp_1_A DATA FIRST_RESID 73 DATA SEQUENCE GITVLTHSEL SAEIGVTDSI VVSSELVMPY TVGTWLRGVA ANWSKYSWLS DATA SEQUENCE VRYTYIPSXX XXTAGSIHMG FQYDMADTVP VSVNQLSNLR GYVSGQVKSG DATA SEQUENCE SAGLCFINGT RXSDTSTAIS TTLDVSKLGK KWYPYKTSAD YATAVGVDVN DATA SEQUENCE IATPLVPARL VIALLDGSSS TAVAAGRIYC TYTIQMIEPT AS 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 3.979 3.960 0.031 0.000 0.244 73 G C 0.000 174.951 174.900 0.086 0.000 0.946 73 G CA 0.000 45.136 45.100 0.060 0.000 0.502 74 I N 1.722 122.330 120.570 0.063 0.000 2.452 74 I HA 0.260 4.449 4.170 0.031 0.000 0.287 74 I C 0.134 176.290 176.117 0.065 0.000 1.079 74 I CA 0.168 61.514 61.300 0.076 0.000 1.387 74 I CB 0.730 38.798 38.000 0.114 0.000 1.404 74 I HN 0.274 nan 8.210 nan 0.000 0.522 75 T N 5.991 120.545 114.554 0.000 0.000 2.823 75 T HA 0.531 4.900 4.350 0.031 0.000 0.279 75 T C -0.087 174.564 174.700 -0.081 0.000 0.998 75 T CA -0.510 61.563 62.100 -0.045 0.000 0.994 75 T CB 2.358 71.126 68.868 -0.167 0.000 0.960 75 T HN 0.242 nan 8.240 nan 0.000 0.448 76 V N 3.896 123.800 119.914 -0.017 0.000 2.555 76 V HA 0.640 4.779 4.120 0.031 0.000 0.302 76 V C -0.456 175.663 176.094 0.042 0.000 1.038 76 V CA -0.885 61.425 62.300 0.017 0.000 0.887 76 V CB 1.788 33.645 31.823 0.056 0.000 0.991 76 V HN 0.755 nan 8.190 nan 0.000 0.434 77 L N 3.549 124.823 121.223 0.086 0.000 2.438 77 L HA 0.727 5.085 4.340 0.031 0.000 0.270 77 L C -0.847 176.200 176.870 0.295 0.000 0.972 77 L CA 0.092 55.040 54.840 0.181 0.000 0.831 77 L CB 2.422 44.586 42.059 0.175 0.000 1.273 77 L HN 0.733 nan 8.230 nan 0.000 0.405 78 T N 2.223 116.937 114.554 0.266 0.000 2.841 78 T HA 0.645 5.014 4.350 0.031 0.000 0.285 78 T C -1.566 173.236 174.700 0.170 0.000 0.991 78 T CA -0.482 61.751 62.100 0.222 0.000 0.966 78 T CB 1.181 70.118 68.868 0.115 0.000 0.962 78 T HN 0.692 nan 8.240 nan 0.000 0.438 79 H N 0.377 119.297 119.070 -0.249 0.000 3.005 79 H HA 0.543 5.117 4.556 0.030 0.000 0.311 79 H C -1.473 173.372 175.328 -0.806 0.000 1.366 79 H CA -0.420 55.381 56.048 -0.411 0.000 1.210 79 H CB 1.107 30.753 29.762 -0.192 0.000 1.894 79 H HN 0.560 nan 8.280 nan 0.000 0.520 80 S N 1.505 116.505 115.700 -1.168 0.000 2.607 80 S HA 0.650 5.138 4.470 0.031 0.000 0.303 80 S C -1.048 173.090 174.600 -0.771 0.000 1.086 80 S CA -0.821 56.892 58.200 -0.813 0.000 0.995 80 S CB 2.065 64.988 63.200 -0.461 0.000 1.084 80 S HN 0.568 nan 8.310 nan 0.000 0.507 81 E N 0.471 120.519 120.200 -0.254 0.000 2.388 81 E HA 0.362 4.730 4.350 0.031 0.000 0.280 81 E C -1.806 174.841 176.600 0.079 0.000 1.019 81 E CA -0.733 55.641 56.400 -0.044 0.000 0.806 81 E CB 1.288 31.036 29.700 0.079 0.000 1.246 81 E HN 0.440 nan 8.360 nan 0.000 0.443 82 L N 2.269 123.482 121.223 -0.016 0.000 2.410 82 L HA 0.276 4.634 4.340 0.031 0.000 0.273 82 L C 0.003 176.764 176.870 -0.181 0.000 1.152 82 L CA 1.026 55.648 54.840 -0.365 0.000 0.855 82 L CB 1.101 42.978 42.059 -0.303 0.000 1.129 82 L HN 0.568 nan 8.230 nan 0.000 0.463 83 S N 3.064 118.640 115.700 -0.207 0.000 2.613 83 S HA 0.642 5.130 4.470 0.031 0.000 0.235 83 S C -0.052 174.527 174.600 -0.035 0.000 1.073 83 S CA 0.260 58.444 58.200 -0.027 0.000 0.899 83 S CB 0.563 63.834 63.200 0.119 0.000 0.818 83 S HN 0.879 nan 8.310 nan 0.000 0.484 84 A N 1.168 123.931 122.820 -0.095 0.000 2.589 84 A HA 0.614 4.952 4.320 0.031 0.000 0.296 84 A C -1.639 175.896 177.584 -0.081 0.000 1.062 84 A CA -0.711 51.288 52.037 -0.064 0.000 0.686 84 A CB 1.001 19.982 19.000 -0.031 0.000 1.282 84 A HN 0.034 nan 8.150 nan 0.000 0.404 85 E N 1.529 121.700 120.200 -0.049 0.000 2.283 85 E HA 0.402 4.771 4.350 0.031 0.000 0.278 85 E C -0.551 176.054 176.600 0.009 0.000 1.027 85 E CA -0.271 56.112 56.400 -0.028 0.000 0.843 85 E CB 1.294 30.982 29.700 -0.020 0.000 1.062 85 E HN 0.451 nan 8.360 nan 0.000 0.401 86 I N 1.399 121.996 120.570 0.045 0.000 2.441 86 I HA 0.460 4.649 4.170 0.031 0.000 0.295 86 I C 0.612 176.771 176.117 0.070 0.000 0.994 86 I CA -0.540 60.810 61.300 0.083 0.000 1.144 86 I CB 1.427 39.552 38.000 0.208 0.000 1.314 86 I HN 0.426 nan 8.210 nan 0.000 0.445 87 G N 4.811 113.638 108.800 0.044 0.000 2.571 87 G HA2 0.677 4.656 3.960 0.031 0.000 0.304 87 G HA3 0.677 4.656 3.960 0.031 0.000 0.304 87 G C -1.018 173.895 174.900 0.021 0.000 1.314 87 G CA -0.486 44.634 45.100 0.034 0.000 0.975 87 G HN 0.460 nan 8.290 nan 0.000 0.485 88 V N -0.555 119.371 119.914 0.020 0.000 2.667 88 V HA 0.964 5.102 4.120 0.031 0.000 0.308 88 V C 0.244 176.340 176.094 0.004 0.000 1.048 88 V CA -0.208 62.096 62.300 0.007 0.000 0.928 88 V CB 1.136 32.964 31.823 0.008 0.000 1.004 88 V HN 1.219 nan 8.190 nan 0.000 0.444 89 T N -0.853 113.699 114.554 -0.003 0.000 2.804 89 T HA 0.454 4.822 4.350 0.031 0.000 0.290 89 T C 0.390 175.085 174.700 -0.008 0.000 1.099 89 T CA 0.209 62.307 62.100 -0.004 0.000 1.011 89 T CB 1.846 70.710 68.868 -0.006 0.000 1.291 89 T HN 0.771 nan 8.240 nan 0.000 0.523 90 D N 0.654 121.050 120.400 -0.008 0.000 2.183 90 D HA 0.175 4.833 4.640 0.031 0.000 0.203 90 D C 1.196 177.486 176.300 -0.016 0.000 0.969 90 D CA 1.059 55.053 54.000 -0.010 0.000 0.842 90 D CB -0.849 39.946 40.800 -0.007 0.000 0.957 90 D HN 0.890 nan 8.370 nan 0.000 0.484 91 S N 0.589 116.278 115.700 -0.018 0.000 2.525 91 S HA 0.428 4.917 4.470 0.031 0.000 0.278 91 S C 0.188 174.768 174.600 -0.032 0.000 1.234 91 S CA -0.868 57.317 58.200 -0.024 0.000 1.058 91 S CB 0.247 63.435 63.200 -0.020 0.000 0.983 91 S HN 0.298 nan 8.310 nan 0.000 0.495 92 I N 3.053 123.596 120.570 -0.045 0.000 2.752 92 I HA 0.274 4.462 4.170 0.031 0.000 0.287 92 I C -0.947 175.139 176.117 -0.053 0.000 1.188 92 I CA 0.014 61.276 61.300 -0.063 0.000 1.427 92 I CB 0.745 38.694 38.000 -0.085 0.000 1.365 92 I HN 0.317 nan 8.210 nan 0.000 0.585 93 V N 8.203 128.084 119.914 -0.055 0.000 2.380 93 V HA 0.231 4.369 4.120 0.031 0.000 0.286 93 V C -0.314 175.749 176.094 -0.051 0.000 1.015 93 V CA -0.584 61.690 62.300 -0.044 0.000 0.834 93 V CB 1.652 33.456 31.823 -0.032 0.000 1.009 93 V HN 0.476 nan 8.190 nan 0.000 0.428 94 V N 4.749 124.634 119.914 -0.049 0.000 2.407 94 V HA 0.755 4.893 4.120 0.031 0.000 0.278 94 V C 0.334 176.405 176.094 -0.039 0.000 1.037 94 V CA -0.135 62.136 62.300 -0.049 0.000 0.900 94 V CB 1.244 33.040 31.823 -0.046 0.000 0.983 94 V HN 0.976 nan 8.190 nan 0.000 0.459 95 S N 2.999 118.671 115.700 -0.046 0.000 2.618 95 S HA 0.937 5.426 4.470 0.031 0.000 0.277 95 S C -0.515 174.048 174.600 -0.063 0.000 1.138 95 S CA -0.293 57.880 58.200 -0.044 0.000 0.844 95 S CB 2.292 65.470 63.200 -0.037 0.000 1.127 95 S HN 1.200 nan 8.310 nan 0.000 0.474 96 S N -0.127 115.535 115.700 -0.064 0.000 2.685 96 S HA 0.859 5.347 4.470 0.031 0.000 0.282 96 S C -1.427 173.113 174.600 -0.100 0.000 1.159 96 S CA -0.604 57.540 58.200 -0.093 0.000 0.833 96 S CB 1.869 65.024 63.200 -0.075 0.000 1.151 96 S HN 1.015 nan 8.310 nan 0.000 0.485 97 E N -0.057 120.064 120.200 -0.131 0.000 2.372 97 E HA 0.577 4.946 4.350 0.031 0.000 0.279 97 E C -1.648 174.875 176.600 -0.129 0.000 0.946 97 E CA -0.575 55.752 56.400 -0.121 0.000 0.769 97 E CB 1.465 31.104 29.700 -0.102 0.000 1.230 97 E HN 0.745 nan 8.360 nan 0.000 0.442 98 L N 2.207 123.347 121.223 -0.139 0.000 2.417 98 L HA 0.408 4.766 4.340 0.031 0.000 0.268 98 L C -0.031 176.827 176.870 -0.019 0.000 1.158 98 L CA -0.934 53.818 54.840 -0.147 0.000 0.819 98 L CB 0.929 42.828 42.059 -0.267 0.000 1.112 98 L HN 0.359 nan 8.230 nan 0.000 0.458 99 V N 3.968 123.893 119.914 0.018 0.000 2.125 99 V HA 0.251 4.390 4.120 0.031 0.000 0.263 99 V C 0.273 176.526 176.094 0.265 0.000 1.365 99 V CA -0.111 62.248 62.300 0.099 0.000 1.276 99 V CB -0.585 31.238 31.823 -0.001 0.000 1.350 99 V HN 0.724 nan 8.190 nan 0.000 0.487 100 M N 1.505 121.245 119.600 0.235 0.000 2.727 100 M HA 0.662 5.160 4.480 0.031 0.000 0.300 100 M C -2.476 173.885 176.300 0.101 0.000 1.246 100 M CA -2.055 53.369 55.300 0.208 0.000 0.835 100 M CB 2.001 34.636 32.600 0.059 0.000 1.755 100 M HN -0.143 nan 8.290 nan 0.000 0.473 101 P HA -0.110 nan 4.420 nan 0.000 0.218 101 P C 1.281 178.542 177.300 -0.065 0.000 1.149 101 P CA 1.371 64.341 63.100 -0.217 0.000 0.817 101 P CB -0.285 31.129 31.700 -0.477 0.000 0.785 102 Y N 0.905 121.040 120.300 -0.275 0.000 2.207 102 Y HA -0.244 4.323 4.550 0.029 0.000 0.287 102 Y C 2.125 178.018 175.900 -0.012 0.000 1.156 102 Y CA 2.458 60.475 58.100 -0.138 0.000 1.182 102 Y CB -0.718 37.611 38.460 -0.219 0.000 0.979 102 Y HN 0.060 nan 8.280 nan 0.000 0.521 103 T N -3.500 111.129 114.554 0.126 0.000 3.034 103 T HA -0.039 4.329 4.350 0.031 0.000 0.248 103 T C 1.922 176.675 174.700 0.089 0.000 1.040 103 T CA 0.709 62.877 62.100 0.113 0.000 1.107 103 T CB -1.084 67.871 68.868 0.145 0.000 0.932 103 T HN 0.242 nan 8.240 nan 0.000 0.474 104 V N 0.572 120.560 119.914 0.124 0.000 2.439 104 V HA 0.273 4.412 4.120 0.031 0.000 0.253 104 V C 1.050 177.230 176.094 0.144 0.000 1.074 104 V CA 1.225 63.620 62.300 0.159 0.000 1.076 104 V CB -1.462 30.439 31.823 0.130 0.000 0.664 104 V HN 0.903 nan 8.190 nan 0.000 0.461 105 G N -1.597 107.273 108.800 0.116 0.000 2.633 105 G HA2 0.411 4.389 3.960 0.031 0.000 0.299 105 G HA3 0.411 4.389 3.960 0.031 0.000 0.299 105 G C 0.036 175.011 174.900 0.124 0.000 1.501 105 G CA 0.267 45.457 45.100 0.149 0.000 0.887 105 G HN 0.615 nan 8.290 nan 0.000 0.561 106 T N -2.533 112.095 114.554 0.122 0.000 3.055 106 T HA -0.050 4.318 4.350 0.031 0.000 0.265 106 T C 1.596 176.390 174.700 0.158 0.000 1.111 106 T CA 1.546 63.691 62.100 0.075 0.000 1.118 106 T CB -0.060 68.843 68.868 0.059 0.000 0.909 106 T HN 0.517 nan 8.240 nan 0.000 0.501 107 W N 1.149 122.496 121.300 0.078 0.000 2.452 107 W HA 0.272 4.954 4.660 0.037 0.000 0.313 107 W C 1.889 178.474 176.519 0.111 0.000 1.176 107 W CA 0.298 57.709 57.345 0.110 0.000 1.350 107 W CB -0.592 28.978 29.460 0.183 0.000 1.148 107 W HN 0.209 nan 8.180 nan 0.000 0.498 108 L N 1.864 123.322 121.223 0.392 0.000 2.191 108 L HA -0.103 4.255 4.340 0.031 0.000 0.212 108 L C 2.631 179.494 176.870 -0.011 0.000 1.103 108 L CA 2.138 57.036 54.840 0.096 0.000 0.769 108 L CB -0.950 41.195 42.059 0.142 0.000 0.908 108 L HN 0.111 nan 8.230 nan 0.000 0.438 109 R N -0.643 119.867 120.500 0.018 0.000 2.083 109 R HA -0.163 4.195 4.340 0.031 0.000 0.237 109 R C 2.112 178.428 176.300 0.026 0.000 1.137 109 R CA 1.729 57.828 56.100 -0.003 0.000 0.951 109 R CB -0.833 29.353 30.300 -0.191 0.000 0.851 109 R HN 0.500 nan 8.270 nan 0.000 0.434 110 G N -0.196 108.553 108.800 -0.085 0.000 2.394 110 G HA2 -0.135 3.844 3.960 0.031 0.000 0.215 110 G HA3 -0.135 3.844 3.960 0.031 0.000 0.215 110 G C 1.417 176.201 174.900 -0.194 0.000 1.165 110 G CA 0.593 45.614 45.100 -0.132 0.000 0.784 110 G HN 0.223 nan 8.290 nan 0.000 0.535 111 V N 1.441 121.162 119.914 -0.321 0.000 2.307 111 V HA -0.044 4.095 4.120 0.031 0.000 0.245 111 V C 3.222 179.308 176.094 -0.013 0.000 1.045 111 V CA 1.979 64.097 62.300 -0.302 0.000 1.024 111 V CB -0.611 30.820 31.823 -0.653 0.000 0.651 111 V HN 0.424 nan 8.190 nan 0.000 0.449 112 A N -0.331 122.476 122.820 -0.022 0.000 2.168 112 A HA 0.179 4.517 4.320 0.031 0.000 0.215 112 A C 2.206 179.744 177.584 -0.077 0.000 1.152 112 A CA 1.188 53.286 52.037 0.102 0.000 0.716 112 A CB -0.480 18.587 19.000 0.113 0.000 0.794 112 A HN 0.541 nan 8.150 nan 0.000 0.465 113 A N 0.446 123.027 122.820 -0.400 0.000 2.172 113 A HA -0.083 4.255 4.320 0.031 0.000 0.216 113 A C 1.408 178.774 177.584 -0.363 0.000 1.154 113 A CA 1.036 52.578 52.037 -0.825 0.000 0.701 113 A CB -0.423 18.244 19.000 -0.555 0.000 0.789 113 A HN 0.584 nan 8.150 nan 0.000 0.465 114 N N -1.046 117.571 118.700 -0.138 0.000 2.322 114 N HA 0.033 4.792 4.740 0.031 0.000 0.194 114 N C -0.620 174.619 175.510 -0.452 0.000 1.126 114 N CA 0.300 53.157 53.050 -0.322 0.000 0.845 114 N CB 0.244 38.405 38.487 -0.543 0.000 0.976 114 N HN 0.609 nan 8.380 nan 0.000 0.475 115 W N -0.168 121.055 121.300 -0.129 0.000 2.936 115 W HA 0.230 4.906 4.660 0.028 0.000 0.338 115 W C 0.605 177.116 176.519 -0.013 0.000 1.121 115 W CA -0.644 56.669 57.345 -0.053 0.000 1.209 115 W CB 1.535 30.989 29.460 -0.009 0.000 1.420 115 W HN -0.155 nan 8.180 nan 0.000 0.516 116 S N 0.963 116.797 115.700 0.223 0.000 2.436 116 S HA 0.024 4.512 4.470 0.031 0.000 0.228 116 S C 0.271 175.017 174.600 0.244 0.000 1.014 116 S CA 0.927 59.230 58.200 0.172 0.000 0.950 116 S CB 0.217 63.466 63.200 0.082 0.000 0.784 116 S HN 0.257 nan 8.310 nan 0.000 0.504 117 K N -0.274 120.282 120.400 0.259 0.000 2.512 117 K HA 0.548 4.887 4.320 0.031 0.000 0.263 117 K C -1.452 175.345 176.600 0.328 0.000 0.966 117 K CA -0.886 55.540 56.287 0.232 0.000 0.851 117 K CB 2.238 34.807 32.500 0.115 0.000 1.395 117 K HN 0.221 nan 8.250 nan 0.000 0.440 118 Y N -2.395 118.039 120.300 0.224 0.000 2.728 118 Y HA 0.759 5.325 4.550 0.027 0.000 0.330 118 Y C -1.017 174.931 175.900 0.081 0.000 1.234 118 Y CA -1.162 56.994 58.100 0.092 0.000 1.070 118 Y CB 1.855 40.187 38.460 -0.215 0.000 1.300 118 Y HN 0.462 nan 8.280 nan 0.000 0.467 119 S N 0.013 115.739 115.700 0.044 0.000 2.592 119 S HA 0.380 4.869 4.470 0.031 0.000 0.275 119 S C -2.143 172.417 174.600 -0.067 0.000 1.169 119 S CA -0.717 57.371 58.200 -0.186 0.000 0.958 119 S CB 0.186 63.002 63.200 -0.640 0.000 1.095 119 S HN 0.711 nan 8.310 nan 0.000 0.471 120 W N 4.569 125.928 121.300 0.099 0.000 2.238 120 W HA 0.405 5.083 4.660 0.030 0.000 0.321 120 W C 0.991 177.502 176.519 -0.013 0.000 1.293 120 W CA -0.601 56.769 57.345 0.041 0.000 1.204 120 W CB 0.741 30.201 29.460 0.000 0.000 1.167 120 W HN 0.615 nan 8.180 nan 0.000 0.553 121 L N 3.000 124.393 121.223 0.285 0.000 2.664 121 L HA 0.207 4.566 4.340 0.031 0.000 0.233 121 L C 0.492 177.436 176.870 0.123 0.000 1.113 121 L CA 0.321 55.248 54.840 0.145 0.000 0.896 121 L CB 0.157 42.282 42.059 0.110 0.000 1.163 121 L HN 0.414 nan 8.230 nan 0.000 0.497 122 S N -0.363 115.427 115.700 0.149 0.000 2.679 122 S HA 0.370 4.859 4.470 0.031 0.000 0.326 122 S C -1.403 173.182 174.600 -0.026 0.000 0.851 122 S CA -0.706 57.518 58.200 0.040 0.000 0.787 122 S CB 0.282 63.507 63.200 0.042 0.000 1.027 122 S HN -0.193 nan 8.310 nan 0.000 0.496 123 V N 5.222 125.024 119.914 -0.186 0.000 2.760 123 V HA 0.854 4.992 4.120 0.031 0.000 0.309 123 V C -0.232 175.688 176.094 -0.289 0.000 1.077 123 V CA -0.813 61.274 62.300 -0.355 0.000 0.910 123 V CB 1.942 33.324 31.823 -0.734 0.000 1.008 123 V HN 1.032 nan 8.190 nan 0.000 0.424 124 R N 2.849 123.151 120.500 -0.329 0.000 2.584 124 R HA 0.672 5.031 4.340 0.031 0.000 0.276 124 R C -2.293 173.814 176.300 -0.323 0.000 1.046 124 R CA -0.735 55.237 56.100 -0.213 0.000 0.906 124 R CB 1.697 31.877 30.300 -0.200 0.000 1.215 124 R HN 0.552 nan 8.270 nan 0.000 0.449 125 Y N 0.789 121.085 120.300 -0.007 0.000 2.420 125 Y HA 0.599 5.167 4.550 0.029 0.000 0.334 125 Y C 0.244 176.126 175.900 -0.029 0.000 1.094 125 Y CA -0.348 57.745 58.100 -0.012 0.000 1.126 125 Y CB 2.655 41.101 38.460 -0.023 0.000 1.217 125 Y HN 0.756 nan 8.280 nan 0.000 0.462 126 T N 1.934 116.592 114.554 0.174 0.000 3.172 126 T HA 0.285 4.653 4.350 0.031 0.000 0.320 126 T C -1.840 172.981 174.700 0.203 0.000 1.085 126 T CA -0.622 61.556 62.100 0.130 0.000 1.052 126 T CB 0.236 69.142 68.868 0.064 0.000 1.107 126 T HN 0.513 nan 8.240 nan 0.000 0.458 127 Y N 5.961 126.299 120.300 0.064 0.000 2.304 127 Y HA 0.715 5.284 4.550 0.030 0.000 0.327 127 Y C -0.640 175.314 175.900 0.090 0.000 1.209 127 Y CA -1.003 57.138 58.100 0.068 0.000 1.299 127 Y CB 0.711 39.179 38.460 0.013 0.000 1.249 127 Y HN 0.605 nan 8.280 nan 0.000 0.519 128 I N 8.024 128.171 120.570 -0.705 0.000 2.468 128 I HA 0.265 4.454 4.170 0.031 0.000 0.285 128 I C -2.599 173.055 176.117 -0.771 0.000 1.039 128 I CA -2.249 58.748 61.300 -0.506 0.000 1.074 128 I CB 1.954 39.871 38.000 -0.138 0.000 1.228 128 I HN 0.513 nan 8.210 nan 0.000 0.436 129 P HA 0.301 nan 4.420 nan 0.000 0.274 129 P C -0.554 176.685 177.300 -0.103 0.000 1.231 129 P CA 0.044 63.039 63.100 -0.174 0.000 0.790 129 P CB 1.473 33.205 31.700 0.052 0.000 0.951 136 A N 0.634 123.466 122.820 0.019 0.000 2.444 136 A HA 0.724 5.063 4.320 0.031 0.000 0.273 136 A C 0.773 178.363 177.584 0.010 0.000 1.136 136 A CA 0.844 52.888 52.037 0.013 0.000 0.799 136 A CB -0.870 18.136 19.000 0.010 0.000 1.081 136 A HN 1.706 nan 8.150 nan 0.000 0.509 137 G N 0.162 108.966 108.800 0.006 0.000 2.353 137 G HA2 0.455 4.433 3.960 0.031 0.000 0.308 137 G HA3 0.455 4.433 3.960 0.031 0.000 0.308 137 G C -0.823 174.072 174.900 -0.009 0.000 1.418 137 G CA 0.016 45.116 45.100 0.000 0.000 0.966 137 G HN 1.377 nan 8.290 nan 0.000 0.638 138 S N -0.611 115.095 115.700 0.009 0.000 2.542 138 S HA 0.810 5.298 4.470 0.031 0.000 0.293 138 S C -0.651 173.979 174.600 0.050 0.000 1.089 138 S CA -0.772 57.452 58.200 0.040 0.000 0.961 138 S CB 1.297 64.616 63.200 0.199 0.000 1.062 138 S HN 0.852 nan 8.310 nan 0.000 0.483 139 I N 3.617 124.148 120.570 -0.065 0.000 2.569 139 I HA 0.531 4.719 4.170 0.031 0.000 0.296 139 I C -1.063 174.989 176.117 -0.109 0.000 1.028 139 I CA -0.502 60.727 61.300 -0.118 0.000 1.082 139 I CB 1.822 39.536 38.000 -0.477 0.000 1.264 139 I HN 0.819 nan 8.210 nan 0.000 0.429 140 H N 7.147 126.128 119.070 -0.148 0.000 2.856 140 H HA 0.552 5.126 4.556 0.031 0.000 0.355 140 H C -1.092 174.168 175.328 -0.113 0.000 1.079 140 H CA -0.719 55.276 56.048 -0.089 0.000 1.240 140 H CB 2.585 32.383 29.762 0.060 0.000 1.701 140 H HN 0.454 nan 8.280 nan 0.000 0.527 141 M N 1.371 120.913 119.600 -0.097 0.000 2.575 141 M HA 0.613 5.111 4.480 0.031 0.000 0.284 141 M C -0.265 175.939 176.300 -0.159 0.000 1.253 141 M CA -0.724 54.474 55.300 -0.169 0.000 0.861 141 M CB 3.500 35.943 32.600 -0.262 0.000 1.733 141 M HN 0.806 nan 8.290 nan 0.000 0.462 142 G N 0.789 109.423 108.800 -0.276 0.000 2.368 142 G HA2 0.640 4.618 3.960 0.031 0.000 0.293 142 G HA3 0.640 4.618 3.960 0.031 0.000 0.293 142 G C -2.366 172.330 174.900 -0.340 0.000 1.467 142 G CA -0.759 44.222 45.100 -0.199 0.000 0.804 142 G HN 0.510 nan 8.290 nan 0.000 0.535 143 F N -0.094 119.943 119.950 0.145 0.000 2.538 143 F HA 0.689 5.233 4.527 0.029 0.000 0.325 143 F C 0.553 176.516 175.800 0.272 0.000 1.066 143 F CA -0.664 57.444 58.000 0.181 0.000 0.946 143 F CB 2.536 41.717 39.000 0.301 0.000 1.199 143 F HN 0.284 nan 8.300 nan 0.000 0.473 144 Q N 0.714 120.775 119.800 0.435 0.000 2.345 144 Q HA 0.332 4.690 4.340 0.031 0.000 0.268 144 Q C -0.987 175.293 176.000 0.467 0.000 1.054 144 Q CA -0.667 55.379 55.803 0.404 0.000 0.835 144 Q CB 2.185 31.044 28.738 0.203 0.000 1.339 144 Q HN 0.673 nan 8.270 nan 0.000 0.447 145 Y N -0.934 119.425 120.300 0.097 0.000 2.444 145 Y HA 0.147 4.717 4.550 0.033 0.000 0.252 145 Y C 0.094 176.048 175.900 0.090 0.000 1.091 145 Y CA -0.313 57.837 58.100 0.083 0.000 1.276 145 Y CB 0.885 39.385 38.460 0.065 0.000 1.170 145 Y HN 0.495 nan 8.280 nan 0.000 0.517 146 D N 0.455 121.000 120.400 0.242 0.000 2.443 146 D HA 0.142 4.800 4.640 0.031 0.000 0.221 146 D C 1.052 177.442 176.300 0.149 0.000 1.097 146 D CA -0.058 54.043 54.000 0.169 0.000 0.865 146 D CB 0.827 41.705 40.800 0.130 0.000 1.034 146 D HN -0.089 nan 8.370 nan 0.000 0.511 147 M N 2.459 122.154 119.600 0.159 0.000 2.514 147 M HA -0.140 4.359 4.480 0.031 0.000 0.259 147 M C 1.719 178.102 176.300 0.139 0.000 1.073 147 M CA 0.588 55.998 55.300 0.182 0.000 1.049 147 M CB -1.349 31.406 32.600 0.258 0.000 1.392 147 M HN 0.489 nan 8.290 nan 0.000 0.466 148 A N -0.523 122.361 122.820 0.107 0.000 2.067 148 A HA -0.049 4.290 4.320 0.031 0.000 0.217 148 A C 0.832 178.458 177.584 0.071 0.000 1.156 148 A CA 0.424 52.507 52.037 0.076 0.000 0.683 148 A CB -0.361 18.675 19.000 0.061 0.000 0.808 148 A HN 0.369 nan 8.150 nan 0.000 0.455 149 D N 1.159 121.608 120.400 0.082 0.000 2.378 149 D HA 0.242 4.900 4.640 0.031 0.000 0.238 149 D C 0.281 176.617 176.300 0.060 0.000 1.180 149 D CA 0.740 54.781 54.000 0.068 0.000 0.895 149 D CB 0.382 41.229 40.800 0.078 0.000 1.192 149 D HN 0.299 nan 8.370 nan 0.000 0.438 150 T N -1.772 112.808 114.554 0.043 0.000 2.856 150 T HA 0.324 4.692 4.350 0.031 0.000 0.292 150 T C 0.426 175.145 174.700 0.032 0.000 0.980 150 T CA -0.990 61.131 62.100 0.035 0.000 1.091 150 T CB 0.932 69.814 68.868 0.022 0.000 0.936 150 T HN 0.056 nan 8.240 nan 0.000 0.503 151 V N 5.661 125.592 119.914 0.030 0.000 2.479 151 V HA 0.153 4.292 4.120 0.031 0.000 0.281 151 V C -1.645 174.452 176.094 0.004 0.000 1.031 151 V CA -1.383 60.929 62.300 0.019 0.000 1.038 151 V CB -0.399 31.432 31.823 0.015 0.000 0.981 151 V HN 0.811 nan 8.190 nan 0.000 0.478 152 P HA -0.058 nan 4.420 nan 0.000 0.271 152 P C 0.626 177.911 177.300 -0.025 0.000 1.197 152 P CA 0.360 63.449 63.100 -0.018 0.000 0.777 152 P CB 0.327 32.011 31.700 -0.025 0.000 0.827 153 V N -1.982 117.913 119.914 -0.033 0.000 3.539 153 V HA 0.125 4.263 4.120 0.031 0.000 0.262 153 V C 0.672 176.734 176.094 -0.053 0.000 1.381 153 V CA 0.581 62.858 62.300 -0.038 0.000 1.060 153 V CB -0.157 31.649 31.823 -0.029 0.000 0.842 153 V HN 0.616 nan 8.190 nan 0.000 0.445 154 S N -0.792 114.871 115.700 -0.062 0.000 2.648 154 S HA 0.584 5.073 4.470 0.031 0.000 0.305 154 S C 0.728 175.263 174.600 -0.109 0.000 1.094 154 S CA -0.076 58.076 58.200 -0.079 0.000 0.983 154 S CB 2.124 65.285 63.200 -0.066 0.000 1.101 154 S HN -0.088 nan 8.310 nan 0.000 0.514 155 V N 2.029 121.854 119.914 -0.148 0.000 2.568 155 V HA -0.207 3.932 4.120 0.031 0.000 0.253 155 V C 2.579 178.594 176.094 -0.131 0.000 1.072 155 V CA 2.349 64.529 62.300 -0.201 0.000 1.084 155 V CB -1.457 30.222 31.823 -0.240 0.000 0.676 155 V HN 0.998 nan 8.190 nan 0.000 0.469 156 N N -0.089 118.547 118.700 -0.107 0.000 2.048 156 N HA -0.223 4.535 4.740 0.031 0.000 0.193 156 N C 1.959 177.396 175.510 -0.122 0.000 1.061 156 N CA 1.600 54.588 53.050 -0.104 0.000 0.849 156 N CB -0.121 38.322 38.487 -0.073 0.000 1.044 156 N HN 0.518 nan 8.380 nan 0.000 0.429 157 Q N 0.658 120.404 119.800 -0.090 0.000 2.142 157 Q HA -0.226 4.132 4.340 0.031 0.000 0.213 157 Q C 2.300 178.244 176.000 -0.095 0.000 1.004 157 Q CA 1.705 57.462 55.803 -0.077 0.000 0.883 157 Q CB -0.336 28.370 28.738 -0.053 0.000 0.939 157 Q HN 0.528 nan 8.270 nan 0.000 0.413 158 L N 0.118 121.281 121.223 -0.100 0.000 2.131 158 L HA -0.158 4.201 4.340 0.031 0.000 0.210 158 L C 2.391 179.117 176.870 -0.241 0.000 1.092 158 L CA 0.949 55.737 54.840 -0.086 0.000 0.759 158 L CB -0.219 41.830 42.059 -0.017 0.000 0.903 158 L HN 0.201 nan 8.230 nan 0.000 0.435 159 S N -0.139 115.320 115.700 -0.401 0.000 2.469 159 S HA -0.171 4.317 4.470 0.031 0.000 0.238 159 S C 1.415 175.680 174.600 -0.559 0.000 0.998 159 S CA 1.675 59.381 58.200 -0.824 0.000 0.957 159 S CB -0.483 62.427 63.200 -0.483 0.000 0.764 159 S HN 0.638 nan 8.310 nan 0.000 0.514 160 N N 0.001 118.543 118.700 -0.264 0.000 2.336 160 N HA 0.177 4.936 4.740 0.031 0.000 0.177 160 N C 0.106 175.582 175.510 -0.058 0.000 1.018 160 N CA -0.026 52.946 53.050 -0.131 0.000 0.878 160 N CB -0.068 38.371 38.487 -0.080 0.000 0.997 160 N HN 0.299 nan 8.380 nan 0.000 0.433 161 L N 2.417 123.623 121.223 -0.029 0.000 2.554 161 L HA -0.029 4.330 4.340 0.031 0.000 0.293 161 L C 0.138 177.076 176.870 0.113 0.000 1.252 161 L CA -0.111 54.764 54.840 0.057 0.000 0.862 161 L CB 0.263 42.376 42.059 0.089 0.000 1.113 161 L HN 0.171 nan 8.230 nan 0.000 0.510 162 R N 1.903 122.470 120.500 0.112 0.000 2.590 162 R HA 0.280 4.639 4.340 0.031 0.000 0.274 162 R C 1.008 177.463 176.300 0.259 0.000 1.061 162 R CA 0.068 56.244 56.100 0.126 0.000 1.081 162 R CB -0.538 29.762 30.300 0.000 0.000 0.984 162 R HN 0.839 nan 8.270 nan 0.000 0.448 163 G N 0.505 109.444 108.800 0.232 0.000 2.155 163 G HA2 -0.352 3.627 3.960 0.031 0.000 0.257 163 G HA3 -0.352 3.627 3.960 0.031 0.000 0.257 163 G C -0.283 174.689 174.900 0.121 0.000 0.983 163 G CA 0.364 45.617 45.100 0.254 0.000 0.676 163 G HN 0.692 nan 8.290 nan 0.000 0.528 164 Y N 0.916 121.228 120.300 0.020 0.000 2.810 164 Y HA 0.324 4.893 4.550 0.030 0.000 0.332 164 Y C 0.676 176.550 175.900 -0.045 0.000 1.243 164 Y CA 0.323 58.406 58.100 -0.027 0.000 1.537 164 Y CB 0.539 38.993 38.460 -0.010 0.000 1.265 164 Y HN 0.973 nan 8.280 nan 0.000 0.572 165 V N 2.345 121.716 119.914 -0.905 0.000 3.120 165 V HA 0.857 4.995 4.120 0.031 0.000 0.303 165 V C -0.825 174.712 176.094 -0.928 0.000 1.238 165 V CA -0.563 61.255 62.300 -0.804 0.000 1.008 165 V CB 1.743 33.345 31.823 -0.369 0.000 1.064 165 V HN 0.813 nan 8.190 nan 0.000 0.434 166 S N 0.222 115.509 115.700 -0.688 0.000 2.567 166 S HA 0.997 5.486 4.470 0.031 0.000 0.270 166 S C -0.300 174.072 174.600 -0.380 0.000 1.152 166 S CA 0.267 58.090 58.200 -0.628 0.000 0.835 166 S CB 1.702 64.442 63.200 -0.768 0.000 1.115 166 S HN 2.384 nan 8.310 nan 0.000 0.459 167 G N 1.109 109.708 108.800 -0.336 0.000 2.428 167 G HA2 0.442 4.421 3.960 0.031 0.000 0.304 167 G HA3 0.442 4.421 3.960 0.031 0.000 0.304 167 G C -1.891 172.908 174.900 -0.169 0.000 1.303 167 G CA -0.623 44.359 45.100 -0.195 0.000 0.825 167 G HN 0.670 nan 8.290 nan 0.000 0.484 168 Q N -0.515 119.229 119.800 -0.093 0.000 2.314 168 Q HA 0.469 4.828 4.340 0.031 0.000 0.258 168 Q C 0.847 176.804 176.000 -0.072 0.000 0.954 168 Q CA -0.158 55.607 55.803 -0.063 0.000 0.890 168 Q CB 1.624 30.351 28.738 -0.018 0.000 1.210 168 Q HN 0.498 nan 8.270 nan 0.000 0.410 169 V N 4.966 124.825 119.914 -0.091 0.000 3.590 169 V HA -0.080 4.058 4.120 0.031 0.000 0.272 169 V C 0.832 177.001 176.094 0.126 0.000 1.233 169 V CA 1.706 63.940 62.300 -0.110 0.000 1.182 169 V CB -0.810 30.958 31.823 -0.092 0.000 0.901 169 V HN 0.838 nan 8.190 nan 0.000 0.485 170 K N -1.488 118.979 120.400 0.113 0.000 2.517 170 K HA 0.200 4.539 4.320 0.031 0.000 0.210 170 K C 0.540 177.209 176.600 0.115 0.000 1.166 170 K CA 0.030 56.391 56.287 0.124 0.000 1.030 170 K CB 0.725 33.265 32.500 0.067 0.000 0.974 170 K HN 0.279 nan 8.250 nan 0.000 0.585 171 S N -0.724 115.051 115.700 0.125 0.000 2.654 171 S HA 0.655 5.144 4.470 0.031 0.000 0.283 171 S C 0.636 175.341 174.600 0.175 0.000 1.180 171 S CA 0.542 58.803 58.200 0.102 0.000 1.021 171 S CB 1.485 64.717 63.200 0.054 0.000 1.018 171 S HN 0.529 nan 8.310 nan 0.000 0.532 172 G N 1.255 110.123 108.800 0.113 0.000 3.465 172 G HA2 -0.131 3.848 3.960 0.031 0.000 0.219 172 G HA3 -0.131 3.848 3.960 0.031 0.000 0.219 172 G C 1.173 176.099 174.900 0.043 0.000 0.984 172 G CA 0.479 45.649 45.100 0.117 0.000 0.864 172 G HN 0.700 nan 8.290 nan 0.000 0.485 173 S N 1.286 116.994 115.700 0.013 0.000 2.406 173 S HA -0.283 4.205 4.470 0.031 0.000 0.242 173 S C 2.627 177.216 174.600 -0.018 0.000 1.079 173 S CA 2.680 60.870 58.200 -0.016 0.000 1.133 173 S CB -0.596 62.593 63.200 -0.018 0.000 1.005 173 S HN 1.551 nan 8.310 nan 0.000 0.443 174 A N 0.901 123.720 122.820 -0.002 0.000 2.285 174 A HA 0.070 4.408 4.320 0.031 0.000 0.214 174 A C 2.008 179.592 177.584 -0.000 0.000 1.188 174 A CA 1.570 53.600 52.037 -0.012 0.000 0.707 174 A CB -1.072 17.931 19.000 0.005 0.000 0.771 174 A HN 0.573 nan 8.150 nan 0.000 0.488 175 G N -0.360 108.460 108.800 0.033 0.000 2.425 175 G HA2 -0.048 3.930 3.960 0.031 0.000 0.213 175 G HA3 -0.048 3.930 3.960 0.031 0.000 0.213 175 G C 1.349 176.266 174.900 0.027 0.000 1.201 175 G CA 0.673 45.839 45.100 0.109 0.000 0.799 175 G HN 0.392 nan 8.290 nan 0.000 0.534 176 L N 0.392 121.576 121.223 -0.065 0.000 2.232 176 L HA -0.338 4.020 4.340 0.031 0.000 0.219 176 L C 2.923 179.703 176.870 -0.151 0.000 1.086 176 L CA 1.560 56.320 54.840 -0.135 0.000 0.789 176 L CB -0.579 41.393 42.059 -0.145 0.000 0.890 176 L HN 0.453 nan 8.230 nan 0.000 0.441 177 C N 0.105 119.287 119.300 -0.196 0.000 2.250 177 C HA -0.354 4.124 4.460 0.031 0.000 0.264 177 C C 2.585 177.380 174.990 -0.325 0.000 1.111 177 C CA 1.963 60.773 59.018 -0.346 0.000 1.802 177 C CB -1.241 26.133 27.740 -0.609 0.000 1.902 177 C HN 0.541 nan 8.230 nan 0.000 0.411 178 F N 0.733 120.626 119.950 -0.094 0.000 2.171 178 F HA -0.026 4.520 4.527 0.031 0.000 0.300 178 F C 2.175 177.889 175.800 -0.143 0.000 1.090 178 F CA 1.901 59.840 58.000 -0.101 0.000 1.293 178 F CB -0.512 38.439 39.000 -0.081 0.000 1.013 178 F HN 0.264 nan 8.300 nan 0.000 0.486 179 I N 0.426 120.989 120.570 -0.011 0.000 2.233 179 I HA -0.232 3.957 4.170 0.031 0.000 0.243 179 I C 2.607 178.612 176.117 -0.187 0.000 1.093 179 I CA 1.493 62.695 61.300 -0.163 0.000 1.380 179 I CB -1.222 36.581 38.000 -0.329 0.000 1.067 179 I HN 0.274 nan 8.210 nan 0.000 0.413 180 N N 0.658 119.253 118.700 -0.175 0.000 2.512 180 N HA 0.079 4.837 4.740 0.031 0.000 0.183 180 N C 1.709 177.148 175.510 -0.119 0.000 1.073 180 N CA 0.850 53.810 53.050 -0.149 0.000 0.911 180 N CB -0.610 37.790 38.487 -0.144 0.000 0.964 180 N HN 0.583 nan 8.380 nan 0.000 0.447 181 G N -1.000 107.733 108.800 -0.111 0.000 2.246 181 G HA2 -0.189 3.789 3.960 0.031 0.000 0.273 181 G HA3 -0.189 3.789 3.960 0.031 0.000 0.273 181 G C 0.556 175.399 174.900 -0.096 0.000 1.055 181 G CA 1.083 46.133 45.100 -0.084 0.000 0.851 181 G HN 0.877 nan 8.290 nan 0.000 0.500 182 T N -1.859 112.611 114.554 -0.140 0.000 1.654 182 T HA 0.929 5.297 4.350 0.031 0.000 0.183 182 T C 0.924 175.525 174.700 -0.166 0.000 0.710 182 T CA 1.140 63.161 62.100 -0.132 0.000 1.182 182 T CB 0.339 69.135 68.868 -0.121 0.000 3.311 182 T HN 1.454 nan 8.240 nan 0.000 0.424 186 D N 2.892 123.249 120.400 -0.073 0.000 2.713 186 D HA 0.312 4.971 4.640 0.031 0.000 0.229 186 D C 0.545 176.841 176.300 -0.008 0.000 1.136 186 D CA 0.175 54.156 54.000 -0.032 0.000 1.010 186 D CB 0.126 40.909 40.800 -0.028 0.000 1.084 186 D HN 0.250 nan 8.370 nan 0.000 0.495 187 T N 0.250 114.816 114.554 0.019 0.000 2.821 187 T HA -0.204 4.165 4.350 0.031 0.000 0.267 187 T C 2.127 176.877 174.700 0.082 0.000 1.046 187 T CA 1.631 63.786 62.100 0.093 0.000 1.139 187 T CB -0.173 68.823 68.868 0.213 0.000 0.871 187 T HN 0.550 nan 8.240 nan 0.000 0.454 188 S N 1.686 117.416 115.700 0.050 0.000 2.448 188 S HA -0.274 4.215 4.470 0.031 0.000 0.250 188 S C 1.995 176.609 174.600 0.024 0.000 1.088 188 S CA 2.070 60.289 58.200 0.032 0.000 1.058 188 S CB -1.340 61.871 63.200 0.018 0.000 0.873 188 S HN 0.700 nan 8.310 nan 0.000 0.473 189 T N -0.418 114.153 114.554 0.028 0.000 3.107 189 T HA 0.610 4.978 4.350 0.031 0.000 0.249 189 T C 0.376 175.098 174.700 0.036 0.000 1.096 189 T CA 0.102 62.215 62.100 0.021 0.000 1.012 189 T CB -0.296 68.582 68.868 0.016 0.000 0.977 189 T HN 0.656 nan 8.240 nan 0.000 0.527 190 A N 1.712 124.569 122.820 0.062 0.000 2.293 190 A HA 0.667 5.005 4.320 0.031 0.000 0.302 190 A C 0.246 177.858 177.584 0.047 0.000 1.119 190 A CA -0.852 51.239 52.037 0.090 0.000 0.823 190 A CB 0.345 19.457 19.000 0.188 0.000 1.097 190 A HN 0.483 nan 8.150 nan 0.000 0.491 191 I N 2.328 122.934 120.570 0.061 0.000 2.317 191 I HA 0.363 4.552 4.170 0.031 0.000 0.286 191 I C 0.337 176.461 176.117 0.012 0.000 1.119 191 I CA 0.418 61.724 61.300 0.009 0.000 1.228 191 I CB -0.748 37.278 38.000 0.044 0.000 1.476 191 I HN 0.452 nan 8.210 nan 0.000 0.514 192 S N 3.815 119.483 115.700 -0.053 0.000 2.537 192 S HA 0.732 5.220 4.470 0.031 0.000 0.270 192 S C -0.765 173.762 174.600 -0.120 0.000 1.142 192 S CA -0.284 57.862 58.200 -0.090 0.000 0.870 192 S CB 2.351 65.436 63.200 -0.191 0.000 1.112 192 S HN 0.616 nan 8.310 nan 0.000 0.466 193 T N 1.941 116.458 114.554 -0.062 0.000 2.923 193 T HA 0.671 5.040 4.350 0.031 0.000 0.311 193 T C -1.339 173.460 174.700 0.165 0.000 1.183 193 T CA -0.240 61.873 62.100 0.022 0.000 1.020 193 T CB 1.691 70.575 68.868 0.026 0.000 1.165 193 T HN 0.598 nan 8.240 nan 0.000 0.482 194 T N 3.974 118.627 114.554 0.164 0.000 2.855 194 T HA 0.551 4.920 4.350 0.031 0.000 0.281 194 T C -0.009 174.726 174.700 0.058 0.000 1.007 194 T CA -0.563 61.593 62.100 0.094 0.000 1.009 194 T CB 1.291 70.142 68.868 -0.028 0.000 0.983 194 T HN 0.656 nan 8.240 nan 0.000 0.455 195 L N 2.515 123.573 121.223 -0.275 0.000 2.499 195 L HA 0.301 4.659 4.340 0.031 0.000 0.281 195 L C 1.432 178.169 176.870 -0.221 0.000 1.234 195 L CA 1.344 55.777 54.840 -0.678 0.000 0.839 195 L CB 0.096 41.745 42.059 -0.684 0.000 1.104 195 L HN 0.949 nan 8.230 nan 0.000 0.500 196 D N 1.650 122.018 120.400 -0.054 0.000 2.162 196 D HA 0.096 4.755 4.640 0.031 0.000 0.203 196 D C 1.745 178.073 176.300 0.046 0.000 0.967 196 D CA 1.511 55.556 54.000 0.075 0.000 0.840 196 D CB -0.198 40.706 40.800 0.174 0.000 0.972 196 D HN 0.657 nan 8.370 nan 0.000 0.482 197 V N 0.413 120.349 119.914 0.036 0.000 0.506 197 V HA -0.340 3.799 4.120 0.031 0.000 0.092 197 V C 1.769 177.904 176.094 0.068 0.000 2.295 197 V CA 2.550 64.878 62.300 0.046 0.000 3.596 197 V CB -1.726 30.114 31.823 0.028 0.000 0.884 197 V HN 1.005 nan 8.190 nan 0.000 0.925 198 S N 1.922 117.655 115.700 0.055 0.000 3.811 198 S HA 0.477 4.965 4.470 0.031 0.000 0.205 198 S C 0.349 174.981 174.600 0.054 0.000 1.445 198 S CA 0.407 58.633 58.200 0.043 0.000 1.097 198 S CB -0.094 63.122 63.200 0.027 0.000 1.350 198 S HN 0.933 nan 8.310 nan 0.000 0.471 199 K N 0.008 120.461 120.400 0.089 0.000 2.526 199 K HA 0.044 4.383 4.320 0.031 0.000 0.107 199 K C -0.567 176.170 176.600 0.228 0.000 1.579 199 K CA -0.253 56.098 56.287 0.106 0.000 0.980 199 K CB -1.415 31.114 32.500 0.048 0.000 1.676 199 K HN 0.402 nan 8.250 nan 0.000 0.341 200 L N 0.567 121.910 121.223 0.200 0.000 2.454 200 L HA 0.376 4.734 4.340 0.031 0.000 0.256 200 L C 1.917 178.902 176.870 0.191 0.000 1.136 200 L CA 0.174 55.150 54.840 0.228 0.000 0.804 200 L CB 0.639 42.816 42.059 0.198 0.000 1.181 200 L HN 0.254 nan 8.230 nan 0.000 0.469 201 G N 0.849 109.792 108.800 0.239 0.000 2.575 201 G HA2 -0.104 3.874 3.960 0.031 0.000 0.215 201 G HA3 -0.104 3.874 3.960 0.031 0.000 0.215 201 G C 0.320 175.236 174.900 0.026 0.000 1.262 201 G CA 0.553 45.742 45.100 0.150 0.000 0.807 201 G HN 0.663 nan 8.290 nan 0.000 0.567 202 K N -1.305 119.031 120.400 -0.108 0.000 2.279 202 K HA 0.659 4.998 4.320 0.031 0.000 0.238 202 K C 0.693 177.110 176.600 -0.305 0.000 1.084 202 K CA -0.850 55.277 56.287 -0.266 0.000 0.885 202 K CB 2.101 34.353 32.500 -0.413 0.000 1.319 202 K HN 0.061 nan 8.250 nan 0.000 0.494 203 K N -0.199 119.994 120.400 -0.345 0.000 2.067 203 K HA 0.078 4.417 4.320 0.031 0.000 0.203 203 K C -0.626 175.548 176.600 -0.710 0.000 1.048 203 K CA 0.590 56.553 56.287 -0.540 0.000 0.954 203 K CB 0.213 32.303 32.500 -0.682 0.000 0.737 203 K HN 0.491 nan 8.250 nan 0.000 0.444 204 W N 0.562 121.693 121.300 -0.282 0.000 2.471 204 W HA 0.361 5.038 4.660 0.028 0.000 0.318 204 W C -1.174 175.083 176.519 -0.437 0.000 1.034 204 W CA -0.904 56.275 57.345 -0.276 0.000 1.224 204 W CB 0.650 30.011 29.460 -0.165 0.000 1.335 204 W HN -0.113 nan 8.180 nan 0.000 0.452 205 Y N 3.641 123.740 120.300 -0.334 0.000 2.457 205 Y HA 0.471 5.038 4.550 0.029 0.000 0.333 205 Y C -1.676 174.021 175.900 -0.338 0.000 1.119 205 Y CA -2.985 54.872 58.100 -0.405 0.000 1.143 205 Y CB 0.932 38.984 38.460 -0.680 0.000 1.230 205 Y HN 0.108 nan 8.280 nan 0.000 0.469 206 P HA -0.070 nan 4.420 nan 0.000 0.271 206 P C -0.911 176.572 177.300 0.305 0.000 1.216 206 P CA -0.035 63.156 63.100 0.152 0.000 0.776 206 P CB 0.482 32.265 31.700 0.138 0.000 0.881 207 Y N 4.338 124.819 120.300 0.301 0.000 2.745 207 Y HA -0.009 4.551 4.550 0.015 0.000 0.335 207 Y C 0.297 176.324 175.900 0.211 0.000 1.212 207 Y CA 0.939 59.230 58.100 0.318 0.000 1.535 207 Y CB 0.088 38.682 38.460 0.223 0.000 1.220 207 Y HN 0.187 nan 8.280 nan 0.000 0.531 208 K N 3.857 124.194 120.400 -0.105 0.000 2.400 208 K HA 0.463 4.801 4.320 0.031 0.000 0.246 208 K C -0.343 176.081 176.600 -0.293 0.000 0.995 208 K CA -0.736 55.512 56.287 -0.064 0.000 0.840 208 K CB 1.745 34.268 32.500 0.037 0.000 1.293 208 K HN 0.661 nan 8.250 nan 0.000 0.445 209 T N -2.920 111.469 114.554 -0.276 0.000 2.949 209 T HA 0.288 4.656 4.350 0.031 0.000 0.287 209 T C 1.214 175.590 174.700 -0.539 0.000 1.034 209 T CA -0.543 61.112 62.100 -0.742 0.000 1.018 209 T CB 1.434 69.884 68.868 -0.697 0.000 1.135 209 T HN 0.307 nan 8.240 nan 0.000 0.532 210 S N 0.938 116.179 115.700 -0.765 0.000 2.392 210 S HA -0.178 4.310 4.470 0.031 0.000 0.225 210 S C 2.551 177.102 174.600 -0.081 0.000 1.041 210 S CA 1.768 59.834 58.200 -0.222 0.000 1.100 210 S CB -1.315 61.847 63.200 -0.065 0.000 1.029 210 S HN 1.002 nan 8.310 nan 0.000 0.424 211 A N 2.041 124.796 122.820 -0.108 0.000 1.909 211 A HA -0.328 4.011 4.320 0.031 0.000 0.221 211 A C 1.826 179.401 177.584 -0.015 0.000 1.223 211 A CA 2.479 54.495 52.037 -0.035 0.000 0.658 211 A CB -1.371 17.605 19.000 -0.039 0.000 0.831 211 A HN 0.476 nan 8.150 nan 0.000 0.462 212 D N -2.119 118.254 120.400 -0.044 0.000 2.116 212 D HA -0.194 4.464 4.640 0.031 0.000 0.193 212 D C 1.702 178.017 176.300 0.025 0.000 0.998 212 D CA 1.826 55.819 54.000 -0.011 0.000 0.836 212 D CB -0.509 40.282 40.800 -0.015 0.000 0.951 212 D HN 0.685 nan 8.370 nan 0.000 0.449 213 Y N 1.224 121.487 120.300 -0.061 0.000 2.114 213 Y HA -0.209 4.356 4.550 0.025 0.000 0.284 213 Y C 2.291 178.182 175.900 -0.015 0.000 1.143 213 Y CA 2.057 60.140 58.100 -0.028 0.000 1.135 213 Y CB -0.486 37.958 38.460 -0.026 0.000 0.980 213 Y HN -0.037 nan 8.280 nan 0.000 0.499 214 A N -0.288 122.622 122.820 0.150 0.000 1.884 214 A HA -0.283 4.056 4.320 0.031 0.000 0.219 214 A C 2.250 179.789 177.584 -0.075 0.000 1.197 214 A CA 2.648 54.715 52.037 0.051 0.000 0.637 214 A CB -1.614 17.437 19.000 0.084 0.000 0.827 214 A HN 0.553 nan 8.150 nan 0.000 0.450 215 T N -0.132 114.393 114.554 -0.049 0.000 2.544 215 T HA -0.159 4.209 4.350 0.031 0.000 0.264 215 T C 2.198 176.839 174.700 -0.098 0.000 1.096 215 T CA 2.674 64.740 62.100 -0.056 0.000 1.181 215 T CB -0.786 68.061 68.868 -0.034 0.000 0.864 215 T HN 0.752 nan 8.240 nan 0.000 0.415 216 A N 1.569 124.313 122.820 -0.126 0.000 1.870 216 A HA -0.140 4.198 4.320 0.031 0.000 0.219 216 A C 2.748 180.214 177.584 -0.197 0.000 1.224 216 A CA 3.150 55.097 52.037 -0.151 0.000 0.650 216 A CB -1.608 17.291 19.000 -0.169 0.000 0.836 216 A HN 0.708 nan 8.150 nan 0.000 0.454 217 V N -0.686 119.019 119.914 -0.348 0.000 2.277 217 V HA -0.233 3.905 4.120 0.031 0.000 0.255 217 V C 2.740 178.749 176.094 -0.141 0.000 1.074 217 V CA 3.573 65.695 62.300 -0.297 0.000 1.058 217 V CB -1.861 29.743 31.823 -0.364 0.000 0.656 217 V HN 0.799 nan 8.190 nan 0.000 0.449 218 G N -1.495 107.240 108.800 -0.109 0.000 2.568 218 G HA2 -0.047 3.932 3.960 0.031 0.000 0.220 218 G HA3 -0.047 3.932 3.960 0.031 0.000 0.220 218 G C 1.404 176.275 174.900 -0.048 0.000 1.104 218 G CA 1.631 46.695 45.100 -0.060 0.000 0.738 218 G HN 0.600 nan 8.290 nan 0.000 0.574 219 V N -0.989 118.890 119.914 -0.057 0.000 2.721 219 V HA 0.214 4.352 4.120 0.031 0.000 0.236 219 V C 0.310 176.383 176.094 -0.036 0.000 1.116 219 V CA 0.850 63.126 62.300 -0.040 0.000 1.148 219 V CB 0.647 32.447 31.823 -0.039 0.000 0.886 219 V HN 0.308 nan 8.190 nan 0.000 0.490 220 D N -0.830 119.543 120.400 -0.046 0.000 2.990 220 D HA 0.241 4.899 4.640 0.031 0.000 0.227 220 D C 0.454 176.725 176.300 -0.049 0.000 1.249 220 D CA -0.090 53.890 54.000 -0.034 0.000 0.891 220 D CB 2.894 43.681 40.800 -0.022 0.000 1.647 220 D HN -0.076 nan 8.370 nan 0.000 0.530 221 V N 3.811 123.704 119.914 -0.035 0.000 2.358 221 V HA -0.186 3.953 4.120 0.031 0.000 0.246 221 V C 1.742 177.829 176.094 -0.011 0.000 1.047 221 V CA 1.527 63.806 62.300 -0.035 0.000 1.035 221 V CB -0.648 31.174 31.823 -0.001 0.000 0.658 221 V HN 0.569 nan 8.190 nan 0.000 0.452 222 N N -0.274 118.430 118.700 0.007 0.000 2.575 222 N HA 0.143 4.902 4.740 0.031 0.000 0.192 222 N C 1.426 176.948 175.510 0.020 0.000 1.200 222 N CA 0.185 53.250 53.050 0.026 0.000 0.897 222 N CB -0.109 38.395 38.487 0.028 0.000 0.990 222 N HN 0.473 nan 8.380 nan 0.000 0.449 223 I N -0.030 120.538 120.570 -0.003 0.000 2.617 223 I HA -0.117 4.072 4.170 0.031 0.000 0.256 223 I C 2.088 178.210 176.117 0.008 0.000 1.167 223 I CA 0.440 61.737 61.300 -0.006 0.000 1.469 223 I CB 0.010 37.990 38.000 -0.033 0.000 1.098 223 I HN 0.231 nan 8.210 nan 0.000 0.436 224 A N 0.185 123.004 122.820 -0.001 0.000 1.984 224 A HA -0.140 4.198 4.320 0.031 0.000 0.214 224 A C 2.362 180.041 177.584 0.159 0.000 1.173 224 A CA 1.507 53.560 52.037 0.027 0.000 0.673 224 A CB -0.783 18.148 19.000 -0.114 0.000 0.830 224 A HN 0.420 nan 8.150 nan 0.000 0.453 225 T N -0.727 113.913 114.554 0.143 0.000 2.881 225 T HA -0.038 4.331 4.350 0.031 0.000 0.270 225 T C -0.313 174.527 174.700 0.233 0.000 1.068 225 T CA 1.390 63.599 62.100 0.182 0.000 1.131 225 T CB -0.798 68.159 68.868 0.150 0.000 0.871 225 T HN 0.400 nan 8.240 nan 0.000 0.479 226 P HA 0.251 nan 4.420 nan 0.000 0.255 226 P C 1.368 178.817 177.300 0.248 0.000 1.248 226 P CA 0.184 63.388 63.100 0.173 0.000 0.807 226 P CB -0.021 31.716 31.700 0.061 0.000 1.150 227 L N -0.670 120.709 121.223 0.259 0.000 2.357 227 L HA 0.188 4.547 4.340 0.031 0.000 0.211 227 L C 1.050 178.088 176.870 0.279 0.000 1.075 227 L CA 0.550 55.543 54.840 0.256 0.000 0.830 227 L CB 0.594 42.767 42.059 0.189 0.000 0.996 227 L HN -0.153 nan 8.230 nan 0.000 0.467 228 V N -0.872 119.180 119.914 0.230 0.000 2.623 228 V HA 0.371 4.509 4.120 0.031 0.000 0.304 228 V C -2.062 173.965 176.094 -0.112 0.000 1.054 228 V CA -1.526 60.800 62.300 0.044 0.000 0.882 228 V CB 2.184 34.061 31.823 0.090 0.000 1.002 228 V HN -0.170 nan 8.190 nan 0.000 0.424 229 P HA 0.165 nan 4.420 nan 0.000 0.220 229 P C 0.327 177.490 177.300 -0.229 0.000 1.148 229 P CA 1.874 64.705 63.100 -0.447 0.000 0.803 229 P CB 0.250 31.745 31.700 -0.342 0.000 0.782 230 A N -1.261 121.446 122.820 -0.187 0.000 2.489 230 A HA 0.569 4.908 4.320 0.031 0.000 0.293 230 A C -1.377 176.154 177.584 -0.088 0.000 1.004 230 A CA -0.929 50.960 52.037 -0.246 0.000 0.626 230 A CB 0.629 19.275 19.000 -0.590 0.000 1.345 230 A HN 0.119 nan 8.150 nan 0.000 0.447 231 R N 0.510 121.006 120.500 -0.007 0.000 2.575 231 R HA 0.757 5.115 4.340 0.031 0.000 0.293 231 R C -1.455 174.888 176.300 0.073 0.000 0.983 231 R CA -0.683 55.420 56.100 0.006 0.000 0.887 231 R CB 1.488 31.761 30.300 -0.045 0.000 1.184 231 R HN 0.906 nan 8.270 nan 0.000 0.445 232 L N 4.117 125.313 121.223 -0.044 0.000 2.319 232 L HA 0.365 4.724 4.340 0.031 0.000 0.280 232 L C -0.500 176.224 176.870 -0.243 0.000 1.099 232 L CA -0.235 54.431 54.840 -0.291 0.000 0.828 232 L CB 1.540 43.211 42.059 -0.648 0.000 1.150 232 L HN 0.629 nan 8.230 nan 0.000 0.442 233 V N 5.751 125.534 119.914 -0.219 0.000 2.628 233 V HA 0.696 4.835 4.120 0.031 0.000 0.306 233 V C -0.545 175.461 176.094 -0.148 0.000 1.045 233 V CA -0.438 61.779 62.300 -0.138 0.000 0.905 233 V CB 1.774 33.558 31.823 -0.065 0.000 0.997 233 V HN 0.721 nan 8.190 nan 0.000 0.436 234 I N 5.311 125.814 120.570 -0.111 0.000 2.533 234 I HA 0.826 5.015 4.170 0.031 0.000 0.290 234 I C 0.141 176.227 176.117 -0.051 0.000 1.056 234 I CA -0.444 60.802 61.300 -0.090 0.000 1.057 234 I CB 1.999 39.933 38.000 -0.111 0.000 1.240 234 I HN 0.963 nan 8.210 nan 0.000 0.423 235 A N 6.942 129.752 122.820 -0.016 0.000 2.355 235 A HA 0.969 5.307 4.320 0.031 0.000 0.324 235 A C -1.083 176.478 177.584 -0.037 0.000 1.117 235 A CA -0.480 51.523 52.037 -0.056 0.000 0.785 235 A CB 1.154 20.071 19.000 -0.138 0.000 1.254 235 A HN 0.686 nan 8.150 nan 0.000 0.453 236 L N 3.028 124.212 121.223 -0.065 0.000 2.568 236 L HA 0.461 4.819 4.340 0.031 0.000 0.262 236 L C -0.423 176.417 176.870 -0.050 0.000 0.980 236 L CA -0.068 54.748 54.840 -0.040 0.000 0.882 236 L CB 1.204 43.242 42.059 -0.035 0.000 1.198 236 L HN 0.886 nan 8.230 nan 0.000 0.425 237 L N -1.700 119.495 121.223 -0.048 0.000 2.348 237 L HA 0.783 5.142 4.340 0.031 0.000 0.258 237 L C -0.174 176.686 176.870 -0.017 0.000 1.208 237 L CA -0.754 54.059 54.840 -0.045 0.000 1.241 237 L CB 0.832 42.846 42.059 -0.076 0.000 1.742 237 L HN 0.271 nan 8.230 nan 0.000 0.544 238 D N -0.560 119.832 120.400 -0.014 0.000 3.006 238 D HA -0.149 4.510 4.640 0.031 0.000 0.208 238 D C 0.685 176.984 176.300 -0.000 0.000 1.116 238 D CA 1.458 55.457 54.000 -0.001 0.000 0.998 238 D CB -1.444 39.364 40.800 0.013 0.000 1.124 238 D HN 1.036 nan 8.370 nan 0.000 0.413 239 G N 0.002 108.800 108.800 -0.003 0.000 2.690 239 G HA2 0.272 4.250 3.960 0.031 0.000 0.239 239 G HA3 0.272 4.250 3.960 0.031 0.000 0.239 239 G C 1.005 175.906 174.900 0.001 0.000 1.233 239 G CA 0.481 45.581 45.100 0.001 0.000 0.847 239 G HN 0.340 nan 8.290 nan 0.000 0.588 240 S N -1.618 114.085 115.700 0.004 0.000 2.539 240 S HA 0.346 4.834 4.470 0.031 0.000 0.221 240 S C 0.798 175.400 174.600 0.003 0.000 0.987 240 S CA 0.309 58.511 58.200 0.004 0.000 0.929 240 S CB 0.326 63.529 63.200 0.005 0.000 0.832 240 S HN 0.665 nan 8.310 nan 0.000 0.492 241 S N 1.220 116.922 115.700 0.003 0.000 2.503 241 S HA 0.529 5.017 4.470 0.031 0.000 0.301 241 S C 0.922 175.523 174.600 0.001 0.000 1.087 241 S CA -0.040 58.162 58.200 0.003 0.000 1.042 241 S CB 1.823 65.026 63.200 0.005 0.000 1.043 241 S HN 0.368 nan 8.310 nan 0.000 0.489 242 S N 3.073 118.773 115.700 0.000 0.000 2.470 242 S HA 0.084 4.573 4.470 0.031 0.000 0.225 242 S C 0.863 175.463 174.600 -0.000 0.000 1.006 242 S CA 0.442 58.641 58.200 -0.002 0.000 0.934 242 S CB -0.324 62.876 63.200 -0.002 0.000 0.778 242 S HN 0.655 nan 8.310 nan 0.000 0.517 243 T N 2.615 117.170 114.554 0.002 0.000 2.889 243 T HA 0.642 5.011 4.350 0.031 0.000 0.291 243 T C 0.109 174.812 174.700 0.004 0.000 0.995 243 T CA -0.103 61.999 62.100 0.003 0.000 1.092 243 T CB 0.918 69.789 68.868 0.004 0.000 0.954 243 T HN 0.556 nan 8.240 nan 0.000 0.506 244 A N 3.538 126.361 122.820 0.005 0.000 2.540 244 A HA 0.436 4.774 4.320 0.031 0.000 0.239 244 A C -0.166 177.425 177.584 0.011 0.000 1.061 244 A CA -0.174 51.868 52.037 0.007 0.000 0.758 244 A CB 0.024 19.028 19.000 0.007 0.000 0.991 244 A HN 0.674 nan 8.150 nan 0.000 0.502 245 V N 2.500 122.423 119.914 0.015 0.000 2.487 245 V HA 0.526 4.664 4.120 0.031 0.000 0.298 245 V C 0.749 176.860 176.094 0.030 0.000 1.028 245 V CA -0.399 61.913 62.300 0.020 0.000 0.860 245 V CB 1.224 33.058 31.823 0.020 0.000 0.991 245 V HN 1.254 nan 8.190 nan 0.000 0.427 246 A N 3.698 126.535 122.820 0.029 0.000 2.561 246 A HA 0.494 4.832 4.320 0.031 0.000 0.251 246 A C 1.130 178.748 177.584 0.057 0.000 1.062 246 A CA 0.856 52.916 52.037 0.038 0.000 0.761 246 A CB 0.179 19.195 19.000 0.027 0.000 0.986 246 A HN 1.383 nan 8.150 nan 0.000 0.510 247 A N 2.654 125.529 122.820 0.092 0.000 1.993 247 A HA 0.670 5.008 4.320 0.031 0.000 0.202 247 A C 1.207 178.907 177.584 0.193 0.000 1.461 247 A CA 1.385 53.513 52.037 0.153 0.000 0.824 247 A CB -0.120 18.988 19.000 0.180 0.000 1.024 247 A HN 2.056 nan 8.150 nan 0.000 0.507 248 G N -0.879 108.033 108.800 0.187 0.000 2.529 248 G HA2 0.520 4.498 3.960 0.031 0.000 0.238 248 G HA3 0.520 4.498 3.960 0.031 0.000 0.238 248 G C -1.358 173.491 174.900 -0.085 0.000 1.207 248 G CA -0.129 44.923 45.100 -0.081 0.000 0.928 248 G HN 0.804 nan 8.290 nan 0.000 0.495 249 R N -1.258 119.067 120.500 -0.293 0.000 2.752 249 R HA 0.747 5.106 4.340 0.031 0.000 0.271 249 R C -1.569 174.670 176.300 -0.103 0.000 1.026 249 R CA -0.987 55.026 56.100 -0.146 0.000 0.901 249 R CB 1.472 31.649 30.300 -0.204 0.000 1.243 249 R HN 0.430 nan 8.270 nan 0.000 0.463 250 I N 1.592 122.110 120.570 -0.086 0.000 2.406 250 I HA 0.370 4.559 4.170 0.031 0.000 0.290 250 I C -1.130 174.939 176.117 -0.082 0.000 0.999 250 I CA -0.975 60.350 61.300 0.041 0.000 1.124 250 I CB 1.447 39.516 38.000 0.116 0.000 1.289 250 I HN 0.465 nan 8.210 nan 0.000 0.441 251 Y N 4.623 124.945 120.300 0.036 0.000 2.360 251 Y HA 0.370 4.939 4.550 0.032 0.000 0.337 251 Y C 0.239 176.100 175.900 -0.066 0.000 1.039 251 Y CA -0.408 57.679 58.100 -0.022 0.000 1.109 251 Y CB 1.737 40.149 38.460 -0.080 0.000 1.201 251 Y HN 0.519 nan 8.280 nan 0.000 0.458 252 C N 2.839 122.135 119.300 -0.006 0.000 2.330 252 C HA 0.730 5.209 4.460 0.031 0.000 0.344 252 C C -0.117 174.714 174.990 -0.265 0.000 1.273 252 C CA -0.003 58.857 59.018 -0.264 0.000 1.879 252 C CB -0.637 26.949 27.740 -0.256 0.000 2.376 252 C HN 0.868 nan 8.230 nan 0.000 0.534 253 T N 5.679 120.030 114.554 -0.338 0.000 2.824 253 T HA 0.711 5.080 4.350 0.031 0.000 0.282 253 T C -1.327 173.169 174.700 -0.340 0.000 0.993 253 T CA -0.055 61.793 62.100 -0.420 0.000 0.967 253 T CB 1.060 69.775 68.868 -0.256 0.000 0.960 253 T HN 0.729 nan 8.240 nan 0.000 0.441 254 Y N -0.917 119.329 120.300 -0.089 0.000 2.625 254 Y HA 0.785 5.356 4.550 0.034 0.000 0.338 254 Y C -0.772 175.182 175.900 0.089 0.000 1.123 254 Y CA -1.449 56.624 58.100 -0.045 0.000 1.046 254 Y CB 0.906 39.351 38.460 -0.024 0.000 1.299 254 Y HN 0.381 nan 8.280 nan 0.000 0.464 255 T N 3.644 118.455 114.554 0.429 0.000 2.930 255 T HA 0.536 4.904 4.350 0.031 0.000 0.313 255 T C -1.237 173.689 174.700 0.376 0.000 1.019 255 T CA -0.331 61.979 62.100 0.349 0.000 1.004 255 T CB 0.448 69.430 68.868 0.190 0.000 0.987 255 T HN 0.790 nan 8.240 nan 0.000 0.456 256 I N 3.496 124.257 120.570 0.318 0.000 2.603 256 I HA 0.534 4.722 4.170 0.031 0.000 0.300 256 I C -0.903 175.239 176.117 0.042 0.000 1.017 256 I CA -0.948 60.443 61.300 0.152 0.000 1.098 256 I CB 1.790 39.747 38.000 -0.072 0.000 1.279 256 I HN 0.573 nan 8.210 nan 0.000 0.437 257 Q N 7.213 127.023 119.800 0.016 0.000 2.337 257 Q HA 0.611 4.969 4.340 0.031 0.000 0.266 257 Q C -1.739 174.278 176.000 0.028 0.000 1.023 257 Q CA -0.978 54.844 55.803 0.032 0.000 0.829 257 Q CB 2.682 31.501 28.738 0.134 0.000 1.306 257 Q HN 0.596 nan 8.270 nan 0.000 0.449 258 M N 3.927 123.425 119.600 -0.170 0.000 2.259 258 M HA 0.568 5.067 4.480 0.031 0.000 0.304 258 M C -0.593 175.562 176.300 -0.240 0.000 1.019 258 M CA -0.757 54.348 55.300 -0.325 0.000 0.922 258 M CB 2.154 34.147 32.600 -1.012 0.000 1.600 258 M HN 0.743 nan 8.290 nan 0.000 0.433 259 I N -1.195 119.405 120.570 0.051 0.000 2.910 259 I HA 0.661 4.849 4.170 0.031 0.000 0.310 259 I C -0.851 175.447 176.117 0.302 0.000 1.043 259 I CA -0.643 60.737 61.300 0.133 0.000 1.053 259 I CB 2.068 39.922 38.000 -0.243 0.000 1.242 259 I HN 0.848 nan 8.210 nan 0.000 0.452 260 E N 0.874 121.186 120.200 0.187 0.000 3.375 260 E HA -0.099 4.270 4.350 0.031 0.000 0.160 260 E C -2.413 174.181 176.600 -0.010 0.000 1.617 260 E CA -0.350 56.081 56.400 0.052 0.000 0.787 260 E CB -1.291 28.408 29.700 -0.002 0.000 1.087 260 E HN 0.535 nan 8.360 nan 0.000 0.375 261 P HA -0.008 nan 4.420 nan 0.000 0.272 261 P C -0.008 177.135 177.300 -0.262 0.000 1.239 261 P CA 0.545 63.392 63.100 -0.422 0.000 0.807 261 P CB 0.707 32.197 31.700 -0.351 0.000 0.951 262 T N -2.001 112.379 114.554 -0.291 0.000 2.970 262 T HA 0.417 4.785 4.350 0.031 0.000 0.338 262 T C -1.729 172.853 174.700 -0.196 0.000 1.849 262 T CA -0.361 61.626 62.100 -0.189 0.000 1.039 262 T CB -0.649 68.141 68.868 -0.130 0.000 1.860 262 T HN 0.351 nan 8.240 nan 0.000 0.525 263 A N 3.772 126.508 122.820 -0.140 0.000 2.473 263 A HA 0.568 4.907 4.320 0.031 0.000 0.282 263 A C 1.282 178.793 177.584 -0.121 0.000 1.163 263 A CA 0.623 52.585 52.037 -0.125 0.000 0.827 263 A CB -1.212 17.735 19.000 -0.088 0.000 1.098 263 A HN 2.232 nan 8.150 nan 0.000 0.515 264 S N 0.000 115.615 115.700 -0.142 0.000 2.498 264 S HA 0.000 4.489 4.470 0.031 0.000 0.327 264 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 264 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 264 S HN 0.000 nan 8.310 nan 0.000 0.517