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 1nhc_1_A DATA FIRST_RESID 33 DATA SEQUENCE STcTFTSASE ASESISScSD VVLSSIEVPA GETLDLSDAA DGSTITFEGT DATA SEQUENCE TSFGYKEWKG PLIRFGGKDL TVTMADGAVI DGDGSRWWDS KGTNGGKTKP DATA SEQUENCE KFMYIHDVED STFKGINIKN TPVQAISVQA TNVHLNDFTI DNSDGDDNGG DATA SEQUENCE HNTDGFDISE STGVYISGAT VKNQDDcIAI NSGESISFTG GTcSGGHGLS DATA SEQUENCE IGSVGGRDDN TVKNVTISDS TVSNSANGVR IKTIYKETGD VSEITYSNIQ DATA SEQUENCE LSGITDYGIV IEQDYENGSP TGTPSTGIPI TDVTVDGVTG TLEDDATQVY DATA SEQUENCE ILcGDGScSD WTWSGVDLSG GKTSDKcENV PSGASc 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 33 S HA 0.000 nan 4.470 nan 0.000 0.327 33 S C 0.000 174.565 174.600 -0.058 0.000 1.055 33 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 33 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 34 T N 2.116 116.627 114.554 -0.073 0.000 2.723 34 T HA -0.010 4.340 4.350 0.001 0.000 0.260 34 T C 0.601 175.201 174.700 -0.167 0.000 1.019 34 T CA 0.475 62.507 62.100 -0.113 0.000 1.155 34 T CB -0.464 68.340 68.868 -0.107 0.000 1.024 34 T HN 0.733 nan 8.240 nan 0.000 0.491 35 c N 4.897 123.342 118.600 -0.258 0.000 2.347 35 c HA 0.449 5.020 4.570 0.001 0.000 0.353 35 c C 1.164 174.827 174.090 -0.711 0.000 1.273 35 c CA -0.719 55.345 56.329 -0.442 0.000 1.861 35 c CB -0.114 42.099 42.510 -0.496 0.000 2.420 35 c HN 0.846 nan 8.230 nan 0.000 0.542 36 T N 4.331 118.551 114.554 -0.557 0.000 2.758 36 T HA 0.525 4.876 4.350 0.001 0.000 0.285 36 T C -0.621 173.861 174.700 -0.363 0.000 0.981 36 T CA 0.072 61.900 62.100 -0.453 0.000 0.965 36 T CB 0.249 68.997 68.868 -0.199 0.000 0.927 36 T HN 0.442 nan 8.240 nan 0.000 0.448 37 F N 1.658 121.574 119.950 -0.057 0.000 2.458 37 F HA 0.377 4.905 4.527 0.001 0.000 0.336 37 F C 1.622 177.388 175.800 -0.057 0.000 1.114 37 F CA -1.157 56.809 58.000 -0.057 0.000 0.987 37 F CB 1.936 40.894 39.000 -0.069 0.000 1.130 37 F HN 0.578 nan 8.300 nan 0.000 0.458 38 T N -2.624 112.018 114.554 0.146 0.000 3.044 38 T HA 0.196 4.547 4.350 0.001 0.000 0.260 38 T C 0.226 174.946 174.700 0.034 0.000 1.019 38 T CA 0.015 62.150 62.100 0.060 0.000 0.921 38 T CB -0.037 68.852 68.868 0.036 0.000 1.053 38 T HN 0.483 nan 8.240 nan 0.000 0.533 39 S N -0.487 115.235 115.700 0.036 0.000 2.588 39 S HA 0.809 5.280 4.470 0.001 0.000 0.275 39 S C 1.217 175.793 174.600 -0.040 0.000 1.130 39 S CA -0.449 57.744 58.200 -0.012 0.000 0.855 39 S CB 1.452 64.638 63.200 -0.024 0.000 1.116 39 S HN 0.181 nan 8.310 nan 0.000 0.472 40 A N 1.835 124.622 122.820 -0.054 0.000 1.933 40 A HA -0.016 4.305 4.320 0.001 0.000 0.218 40 A C 2.298 179.815 177.584 -0.113 0.000 1.175 40 A CA 2.132 54.126 52.037 -0.071 0.000 0.628 40 A CB -1.588 17.385 19.000 -0.045 0.000 0.814 40 A HN 1.439 nan 8.150 nan 0.000 0.444 41 S N 0.034 115.671 115.700 -0.104 0.000 2.356 41 S HA -0.215 4.256 4.470 0.001 0.000 0.223 41 S C 1.721 176.204 174.600 -0.195 0.000 1.032 41 S CA 1.398 59.525 58.200 -0.121 0.000 1.005 41 S CB -0.583 62.565 63.200 -0.086 0.000 0.867 41 S HN 0.663 nan 8.310 nan 0.000 0.449 42 E N 1.872 121.942 120.200 -0.216 0.000 2.058 42 E HA -0.122 4.228 4.350 0.001 0.000 0.194 42 E C 2.481 178.584 176.600 -0.828 0.000 0.997 42 E CA 1.138 57.315 56.400 -0.372 0.000 0.801 42 E CB -0.495 29.088 29.700 -0.195 0.000 0.746 42 E HN 0.683 nan 8.360 nan 0.000 0.450 43 A N 0.842 123.214 122.820 -0.746 0.000 1.851 43 A HA -0.256 4.065 4.320 0.001 0.000 0.216 43 A C 2.293 179.582 177.584 -0.492 0.000 1.195 43 A CA 2.059 53.617 52.037 -0.798 0.000 0.622 43 A CB -0.930 17.919 19.000 -0.252 0.000 0.831 43 A HN 0.259 nan 8.150 nan 0.000 0.444 44 S N -0.588 114.939 115.700 -0.289 0.000 2.383 44 S HA -0.210 4.261 4.470 0.001 0.000 0.229 44 S C 1.887 176.381 174.600 -0.178 0.000 1.030 44 S CA 1.841 59.934 58.200 -0.177 0.000 1.002 44 S CB -0.385 62.741 63.200 -0.122 0.000 0.829 44 S HN 0.648 nan 8.310 nan 0.000 0.467 45 E N -0.115 119.950 120.200 -0.224 0.000 2.152 45 E HA 0.032 4.383 4.350 0.001 0.000 0.192 45 E C 1.716 178.214 176.600 -0.169 0.000 0.983 45 E CA 1.177 57.476 56.400 -0.169 0.000 0.818 45 E CB 0.043 29.650 29.700 -0.154 0.000 0.758 45 E HN 0.436 nan 8.360 nan 0.000 0.467 46 S N -0.064 115.462 115.700 -0.290 0.000 2.559 46 S HA 0.161 4.631 4.470 0.001 0.000 0.226 46 S C 1.604 176.198 174.600 -0.009 0.000 1.030 46 S CA -0.422 57.682 58.200 -0.160 0.000 0.956 46 S CB 0.428 63.532 63.200 -0.160 0.000 0.900 46 S HN 0.172 nan 8.310 nan 0.000 0.510 47 I N 2.699 123.218 120.570 -0.084 0.000 2.248 47 I HA -0.254 3.916 4.170 0.001 0.000 0.248 47 I C 2.373 178.553 176.117 0.106 0.000 1.107 47 I CA 1.658 63.037 61.300 0.131 0.000 1.373 47 I CB -0.115 37.934 38.000 0.081 0.000 1.055 47 I HN 0.419 nan 8.210 nan 0.000 0.418 48 S N -0.393 115.336 115.700 0.049 0.000 2.469 48 S HA -0.142 4.329 4.470 0.001 0.000 0.238 48 S C 1.808 176.438 174.600 0.051 0.000 0.998 48 S CA 1.067 59.295 58.200 0.046 0.000 0.957 48 S CB -0.696 62.521 63.200 0.028 0.000 0.764 48 S HN 0.633 nan 8.310 nan 0.000 0.514 49 S N -0.781 114.957 115.700 0.063 0.000 2.605 49 S HA 0.357 4.828 4.470 0.001 0.000 0.217 49 S C 0.371 175.010 174.600 0.066 0.000 0.958 49 S CA -0.567 57.667 58.200 0.058 0.000 0.919 49 S CB -0.874 62.359 63.200 0.056 0.000 0.780 49 S HN 0.541 nan 8.310 nan 0.000 0.507 50 c N 1.805 120.454 118.600 0.082 0.000 2.507 50 c HA 0.749 5.320 4.570 0.001 0.000 0.319 50 c C 1.622 175.732 174.090 0.033 0.000 1.208 50 c CA -0.325 56.040 56.329 0.059 0.000 1.619 50 c CB 1.522 44.083 42.510 0.085 0.000 2.230 50 c HN 0.590 nan 8.230 nan 0.000 0.492 51 S N -0.433 115.271 115.700 0.008 0.000 2.503 51 S HA 0.093 4.564 4.470 0.001 0.000 0.215 51 S C -0.201 174.389 174.600 -0.016 0.000 1.003 51 S CA 0.448 58.648 58.200 0.001 0.000 0.910 51 S CB -0.021 63.178 63.200 -0.002 0.000 0.790 51 S HN 0.807 nan 8.310 nan 0.000 0.514 52 D N 0.766 121.143 120.400 -0.038 0.000 2.686 52 D HA 0.558 5.199 4.640 0.001 0.000 0.249 52 D C -1.593 174.639 176.300 -0.112 0.000 1.260 52 D CA -0.355 53.608 54.000 -0.062 0.000 0.910 52 D CB 2.162 42.925 40.800 -0.062 0.000 1.323 52 D HN 0.030 nan 8.370 nan 0.000 0.561 53 V N 3.535 123.378 119.914 -0.120 0.000 2.540 53 V HA 0.555 4.676 4.120 0.001 0.000 0.302 53 V C -0.239 175.725 176.094 -0.217 0.000 1.035 53 V CA -0.803 61.373 62.300 -0.207 0.000 0.873 53 V CB 2.038 33.806 31.823 -0.093 0.000 0.992 53 V HN 0.404 nan 8.190 nan 0.000 0.428 54 V N 6.044 125.774 119.914 -0.305 0.000 2.448 54 V HA 0.496 4.616 4.120 0.001 0.000 0.295 54 V C -0.393 175.564 176.094 -0.229 0.000 1.025 54 V CA -0.500 61.666 62.300 -0.224 0.000 0.859 54 V CB 1.817 33.535 31.823 -0.176 0.000 0.988 54 V HN 0.647 nan 8.190 nan 0.000 0.431 55 L N 3.980 125.086 121.223 -0.195 0.000 2.301 55 L HA 0.462 4.803 4.340 0.001 0.000 0.278 55 L C 0.313 177.146 176.870 -0.061 0.000 1.022 55 L CA -0.003 54.751 54.840 -0.143 0.000 0.854 55 L CB 1.580 43.429 42.059 -0.350 0.000 1.226 55 L HN 0.633 nan 8.230 nan 0.000 0.429 56 S N 1.646 117.332 115.700 -0.024 0.000 2.415 56 S HA 0.216 4.687 4.470 0.001 0.000 0.313 56 S C 0.606 175.213 174.600 0.011 0.000 1.067 56 S CA -0.399 57.798 58.200 -0.004 0.000 1.099 56 S CB 0.259 63.449 63.200 -0.016 0.000 0.991 56 S HN 0.670 nan 8.310 nan 0.000 0.491 57 S N 3.442 119.157 115.700 0.026 0.000 3.491 57 S HA -0.179 4.291 4.470 0.001 0.000 0.371 57 S C 0.278 174.872 174.600 -0.010 0.000 0.980 57 S CA 0.423 58.632 58.200 0.015 0.000 1.204 57 S CB -1.726 61.479 63.200 0.010 0.000 0.915 57 S HN 0.787 nan 8.310 nan 0.000 0.482 58 I N 1.537 122.097 120.570 -0.018 0.000 2.533 58 I HA 0.058 4.228 4.170 0.001 0.000 0.284 58 I C 0.915 176.960 176.117 -0.121 0.000 1.109 58 I CA 0.490 61.759 61.300 -0.052 0.000 1.412 58 I CB 0.497 38.471 38.000 -0.044 0.000 1.396 58 I HN 0.265 nan 8.210 nan 0.000 0.543 59 E N 6.123 126.264 120.200 -0.097 0.000 1.993 59 E HA 0.248 4.598 4.350 0.001 0.000 0.271 59 E C -0.847 175.690 176.600 -0.106 0.000 1.008 59 E CA -0.532 55.800 56.400 -0.113 0.000 0.814 59 E CB 1.213 30.881 29.700 -0.054 0.000 1.098 59 E HN 0.334 nan 8.360 nan 0.000 0.407 60 V N 5.112 124.921 119.914 -0.175 0.000 2.521 60 V HA 0.083 4.203 4.120 0.001 0.000 0.286 60 V C -1.929 174.183 176.094 0.030 0.000 1.034 60 V CA -1.534 60.729 62.300 -0.060 0.000 1.045 60 V CB 0.209 32.025 31.823 -0.011 0.000 0.974 60 V HN 0.513 nan 8.190 nan 0.000 0.480 61 P HA 0.168 nan 4.420 nan 0.000 0.269 61 P C -0.231 177.080 177.300 0.019 0.000 1.215 61 P CA -0.065 63.037 63.100 0.003 0.000 0.780 61 P CB 0.446 32.123 31.700 -0.038 0.000 0.898 62 A N 2.539 125.364 122.820 0.007 0.000 2.540 62 A HA 0.399 4.719 4.320 0.001 0.000 0.239 62 A C 1.502 178.934 177.584 -0.254 0.000 1.061 62 A CA 0.757 52.782 52.037 -0.020 0.000 0.758 62 A CB -1.459 17.540 19.000 -0.003 0.000 0.991 62 A HN 0.896 nan 8.150 nan 0.000 0.502 63 G N 1.525 109.995 108.800 -0.549 0.000 2.148 63 G HA2 -0.192 3.769 3.960 0.001 0.000 0.254 63 G HA3 -0.192 3.769 3.960 0.001 0.000 0.254 63 G C -0.087 173.963 174.900 -1.417 0.000 0.981 63 G CA 0.621 44.841 45.100 -1.466 0.000 0.670 63 G HN 0.904 nan 8.290 nan 0.000 0.528 64 E N -0.087 119.757 120.200 -0.593 0.000 2.277 64 E HA 0.555 4.905 4.350 0.001 0.000 0.266 64 E C -0.567 176.139 176.600 0.177 0.000 0.901 64 E CA -0.646 55.619 56.400 -0.226 0.000 0.782 64 E CB 1.570 31.206 29.700 -0.106 0.000 1.228 64 E HN 0.087 nan 8.360 nan 0.000 0.424 65 T N 1.849 116.522 114.554 0.198 0.000 2.837 65 T HA 0.185 4.535 4.350 0.001 0.000 0.285 65 T C -0.274 174.473 174.700 0.077 0.000 0.984 65 T CA -0.618 61.587 62.100 0.176 0.000 1.049 65 T CB 0.459 69.392 68.868 0.108 0.000 0.947 65 T HN 0.172 nan 8.240 nan 0.000 0.472 66 L N 4.215 125.485 121.223 0.078 0.000 2.454 66 L HA 0.281 4.622 4.340 0.001 0.000 0.284 66 L C -0.160 176.675 176.870 -0.058 0.000 1.139 66 L CA -0.204 54.651 54.840 0.024 0.000 0.911 66 L CB -0.400 41.708 42.059 0.081 0.000 1.262 66 L HN 0.450 nan 8.230 nan 0.000 0.453 67 D N 4.791 125.156 120.400 -0.058 0.000 2.428 67 D HA 0.190 4.831 4.640 0.001 0.000 0.221 67 D C 0.373 176.627 176.300 -0.077 0.000 1.123 67 D CA -0.034 53.926 54.000 -0.065 0.000 0.869 67 D CB 0.588 41.366 40.800 -0.036 0.000 1.032 67 D HN 0.617 nan 8.370 nan 0.000 0.506 68 L N 2.515 123.676 121.223 -0.104 0.000 2.818 68 L HA 0.087 4.427 4.340 0.001 0.000 0.243 68 L C 1.980 178.870 176.870 0.034 0.000 1.185 68 L CA -0.140 54.664 54.840 -0.060 0.000 0.988 68 L CB 0.056 42.029 42.059 -0.144 0.000 1.292 68 L HN 0.259 nan 8.230 nan 0.000 0.519 69 S N -1.897 113.828 115.700 0.041 0.000 2.447 69 S HA -0.099 4.372 4.470 0.001 0.000 0.233 69 S C 1.042 175.696 174.600 0.090 0.000 1.006 69 S CA 0.710 58.968 58.200 0.098 0.000 0.957 69 S CB -0.132 63.122 63.200 0.091 0.000 0.773 69 S HN 0.316 nan 8.310 nan 0.000 0.507 70 D N 2.268 122.703 120.400 0.057 0.000 2.370 70 D HA 0.481 5.122 4.640 0.001 0.000 0.230 70 D C 0.455 176.790 176.300 0.058 0.000 1.143 70 D CA 0.041 54.071 54.000 0.051 0.000 0.834 70 D CB 0.201 41.017 40.800 0.026 0.000 0.944 70 D HN 0.563 nan 8.370 nan 0.000 0.504 71 A N 0.659 123.528 122.820 0.082 0.000 2.531 71 A HA 0.437 4.757 4.320 0.001 0.000 0.236 71 A C 0.748 178.377 177.584 0.075 0.000 1.062 71 A CA -0.169 51.921 52.037 0.089 0.000 0.760 71 A CB 0.274 19.347 19.000 0.122 0.000 0.995 71 A HN 0.246 nan 8.150 nan 0.000 0.501 72 A N 3.002 125.860 122.820 0.063 0.000 2.477 72 A HA 0.415 4.736 4.320 0.001 0.000 0.246 72 A C 0.008 177.620 177.584 0.047 0.000 1.078 72 A CA -0.461 51.606 52.037 0.050 0.000 0.770 72 A CB -0.118 18.908 19.000 0.042 0.000 1.011 72 A HN 0.831 nan 8.150 nan 0.000 0.494 73 D N 1.317 121.743 120.400 0.043 0.000 2.533 73 D HA 0.333 4.974 4.640 0.001 0.000 0.236 73 D C 1.396 177.713 176.300 0.028 0.000 1.137 73 D CA 2.079 56.103 54.000 0.039 0.000 0.867 73 D CB 0.411 41.233 40.800 0.036 0.000 1.170 73 D HN 1.128 nan 8.370 nan 0.000 0.474 74 G N 1.628 110.442 108.800 0.024 0.000 2.179 74 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 74 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 74 G C 0.497 175.400 174.900 0.005 0.000 0.977 74 G CA 0.612 45.719 45.100 0.012 0.000 0.641 74 G HN 0.792 nan 8.290 nan 0.000 0.533 75 S N -0.651 115.055 115.700 0.010 0.000 2.632 75 S HA 0.704 5.175 4.470 0.001 0.000 0.267 75 S C 0.097 174.690 174.600 -0.013 0.000 1.276 75 S CA 0.472 58.674 58.200 0.004 0.000 0.998 75 S CB 1.955 65.168 63.200 0.020 0.000 0.953 75 S HN 0.530 nan 8.310 nan 0.000 0.547 76 T N 1.451 115.993 114.554 -0.019 0.000 2.797 76 T HA 0.573 4.924 4.350 0.001 0.000 0.279 76 T C -0.488 174.194 174.700 -0.031 0.000 0.991 76 T CA -0.418 61.663 62.100 -0.031 0.000 0.979 76 T CB 0.327 69.176 68.868 -0.031 0.000 0.943 76 T HN 0.571 nan 8.240 nan 0.000 0.444 77 I N 2.712 123.266 120.570 -0.026 0.000 2.436 77 I HA 0.380 4.550 4.170 0.001 0.000 0.289 77 I C -0.071 176.031 176.117 -0.025 0.000 1.010 77 I CA -0.570 60.710 61.300 -0.034 0.000 1.098 77 I CB 2.069 40.088 38.000 0.030 0.000 1.266 77 I HN 0.497 nan 8.210 nan 0.000 0.434 78 T N 5.835 120.341 114.554 -0.080 0.000 2.812 78 T HA 0.514 4.865 4.350 0.001 0.000 0.282 78 T C -0.563 174.094 174.700 -0.071 0.000 0.990 78 T CA -0.404 61.691 62.100 -0.009 0.000 0.960 78 T CB 0.778 69.641 68.868 -0.007 0.000 0.948 78 T HN 0.064 nan 8.240 nan 0.000 0.438 79 F N 2.253 122.235 119.950 0.055 0.000 2.404 79 F HA 0.470 4.998 4.527 0.001 0.000 0.345 79 F C 0.890 176.709 175.800 0.032 0.000 1.110 79 F CA -0.637 57.397 58.000 0.056 0.000 1.130 79 F CB 1.015 40.066 39.000 0.084 0.000 1.129 79 F HN 0.491 nan 8.300 nan 0.000 0.500 80 E N 1.736 122.032 120.200 0.160 0.000 2.288 80 E HA 0.572 4.923 4.350 0.001 0.000 0.268 80 E C 0.428 177.084 176.600 0.093 0.000 0.885 80 E CA -0.232 56.226 56.400 0.096 0.000 0.767 80 E CB 1.707 31.428 29.700 0.035 0.000 1.220 80 E HN 0.769 nan 8.360 nan 0.000 0.427 81 G N 1.988 110.831 108.800 0.071 0.000 2.566 81 G HA2 -0.267 3.693 3.960 0.001 0.000 0.280 81 G HA3 -0.267 3.693 3.960 0.001 0.000 0.280 81 G C -0.368 174.574 174.900 0.069 0.000 1.225 81 G CA 0.125 45.258 45.100 0.056 0.000 0.966 81 G HN 0.583 nan 8.290 nan 0.000 0.560 82 T N 1.396 115.981 114.554 0.052 0.000 2.758 82 T HA 0.602 4.953 4.350 0.001 0.000 0.285 82 T C 0.140 174.860 174.700 0.033 0.000 0.981 82 T CA 0.291 62.422 62.100 0.052 0.000 0.965 82 T CB 1.364 70.255 68.868 0.038 0.000 0.927 82 T HN 0.692 nan 8.240 nan 0.000 0.448 83 T N 3.847 118.429 114.554 0.047 0.000 2.771 83 T HA 0.540 4.891 4.350 0.001 0.000 0.291 83 T C 0.364 174.939 174.700 -0.208 0.000 0.954 83 T CA -0.576 61.493 62.100 -0.051 0.000 1.045 83 T CB 0.526 69.431 68.868 0.062 0.000 0.917 83 T HN 0.713 nan 8.240 nan 0.000 0.484 84 S N 2.233 117.681 115.700 -0.421 0.000 2.704 84 S HA 0.890 5.361 4.470 0.001 0.000 0.296 84 S C -1.382 172.744 174.600 -0.791 0.000 1.138 84 S CA -0.964 57.003 58.200 -0.388 0.000 0.875 84 S CB 1.271 64.431 63.200 -0.068 0.000 1.151 84 S HN 0.441 nan 8.310 nan 0.000 0.500 85 F N -0.227 119.820 119.950 0.162 0.000 2.581 85 F HA 0.675 5.202 4.527 0.001 0.000 0.311 85 F C 0.770 176.704 175.800 0.223 0.000 1.113 85 F CA -0.671 57.445 58.000 0.193 0.000 0.935 85 F CB 1.732 40.882 39.000 0.250 0.000 1.232 85 F HN 0.983 nan 8.300 nan 0.000 0.445 86 G N 0.481 109.476 108.800 0.325 0.000 2.569 86 G HA2 0.190 4.150 3.960 0.001 0.000 0.249 86 G HA3 0.190 4.150 3.960 0.001 0.000 0.249 86 G C -1.676 173.423 174.900 0.332 0.000 1.216 86 G CA -0.242 45.003 45.100 0.242 0.000 0.845 86 G HN 0.654 nan 8.290 nan 0.000 0.568 87 Y N 0.940 121.283 120.300 0.072 0.000 2.393 87 Y HA 0.500 5.050 4.550 0.001 0.000 0.338 87 Y C 0.429 176.365 175.900 0.060 0.000 1.029 87 Y CA -0.070 58.001 58.100 -0.048 0.000 1.239 87 Y CB 0.682 38.953 38.460 -0.314 0.000 1.170 87 Y HN 0.462 nan 8.280 nan 0.000 0.515 88 K N 4.605 124.832 120.400 -0.288 0.000 2.542 88 K HA 0.255 4.576 4.320 0.001 0.000 0.259 88 K C -1.463 175.163 176.600 0.044 0.000 0.932 88 K CA -0.667 55.506 56.287 -0.190 0.000 0.820 88 K CB 1.360 33.793 32.500 -0.112 0.000 1.345 88 K HN 0.690 nan 8.250 nan 0.000 0.432 89 E N 4.894 125.091 120.200 -0.004 0.000 1.893 89 E HA 0.125 4.475 4.350 0.001 0.000 0.269 89 E C -0.709 176.077 176.600 0.310 0.000 1.129 89 E CA -0.286 56.247 56.400 0.221 0.000 0.904 89 E CB 0.294 30.075 29.700 0.135 0.000 1.077 89 E HN 0.374 nan 8.360 nan 0.000 0.407 90 W N 1.832 123.150 121.300 0.029 0.000 3.018 90 W HA 0.378 5.039 4.660 0.001 0.000 0.352 90 W C -0.275 176.205 176.519 -0.065 0.000 1.230 90 W CA -1.119 56.215 57.345 -0.018 0.000 1.162 90 W CB 0.300 29.745 29.460 -0.025 0.000 1.483 90 W HN 0.024 nan 8.180 nan 0.000 0.584 91 K N 1.069 121.324 120.400 -0.242 0.000 2.426 91 K HA 0.266 4.586 4.320 0.001 0.000 0.193 91 K C 1.208 177.286 176.600 -0.871 0.000 1.028 91 K CA 0.904 56.919 56.287 -0.453 0.000 1.047 91 K CB 0.048 32.440 32.500 -0.180 0.000 0.821 91 K HN 0.818 nan 8.250 nan 0.000 0.513 92 G N 2.664 110.345 108.800 -1.865 0.000 2.601 92 G HA2 -0.249 3.712 3.960 0.001 0.000 0.252 92 G HA3 -0.249 3.712 3.960 0.001 0.000 0.252 92 G C -2.632 171.662 174.900 -1.010 0.000 1.294 92 G CA -0.614 43.361 45.100 -1.876 0.000 0.912 92 G HN 0.090 nan 8.290 nan 0.000 0.574 93 P HA 0.422 nan 4.420 nan 0.000 0.276 93 P C 1.149 178.083 177.300 -0.610 0.000 1.252 93 P CA -0.552 61.982 63.100 -0.943 0.000 0.802 93 P CB 0.714 31.588 31.700 -1.376 0.000 1.035 94 L N 0.178 121.033 121.223 -0.612 0.000 2.179 94 L HA 0.159 4.500 4.340 0.001 0.000 0.208 94 L C 0.980 177.676 176.870 -0.290 0.000 1.096 94 L CA 1.063 55.625 54.840 -0.465 0.000 0.779 94 L CB -0.207 41.220 42.059 -1.052 0.000 0.922 94 L HN 0.303 nan 8.230 nan 0.000 0.443 95 I N -0.638 119.680 120.570 -0.420 0.000 2.607 95 I HA 0.319 4.489 4.170 0.001 0.000 0.290 95 I C -0.492 175.451 176.117 -0.290 0.000 1.129 95 I CA -0.516 60.611 61.300 -0.289 0.000 1.042 95 I CB 2.604 40.427 38.000 -0.295 0.000 1.242 95 I HN -0.059 nan 8.210 nan 0.000 0.421 96 R N 5.673 126.022 120.500 -0.252 0.000 2.451 96 R HA 0.585 4.925 4.340 0.001 0.000 0.307 96 R C -1.686 174.536 176.300 -0.130 0.000 0.965 96 R CA -0.427 55.602 56.100 -0.119 0.000 0.865 96 R CB 1.289 31.551 30.300 -0.063 0.000 1.174 96 R HN 0.385 nan 8.270 nan 0.000 0.455 97 F N 1.268 121.320 119.950 0.170 0.000 2.380 97 F HA 0.747 5.275 4.527 0.002 0.000 0.319 97 F C 1.134 177.055 175.800 0.201 0.000 1.113 97 F CA 0.037 58.176 58.000 0.232 0.000 1.056 97 F CB 2.056 41.285 39.000 0.381 0.000 1.289 97 F HN 0.633 nan 8.300 nan 0.000 0.515 98 G N -0.569 108.479 108.800 0.413 0.000 2.596 98 G HA2 0.551 4.511 3.960 0.001 0.000 0.296 98 G HA3 0.551 4.511 3.960 0.001 0.000 0.296 98 G C -0.964 174.073 174.900 0.229 0.000 1.513 98 G CA -0.015 45.249 45.100 0.273 0.000 0.851 98 G HN 1.219 nan 8.290 nan 0.000 0.548 99 G N -0.262 108.647 108.800 0.180 0.000 2.331 99 G HA2 0.482 4.443 3.960 0.001 0.000 0.402 99 G HA3 0.482 4.443 3.960 0.001 0.000 0.402 99 G C -1.167 173.805 174.900 0.121 0.000 1.275 99 G CA -0.110 45.071 45.100 0.135 0.000 1.003 99 G HN 1.013 nan 8.290 nan 0.000 0.500 100 K N -0.147 120.307 120.400 0.090 0.000 2.426 100 K HA 0.553 4.874 4.320 0.001 0.000 0.251 100 K C -0.488 176.146 176.600 0.056 0.000 0.941 100 K CA -0.102 56.230 56.287 0.076 0.000 0.808 100 K CB 1.239 33.778 32.500 0.064 0.000 1.265 100 K HN 0.606 nan 8.250 nan 0.000 0.432 101 D N 1.782 122.214 120.400 0.053 0.000 2.772 101 D HA -0.187 4.454 4.640 0.001 0.000 0.233 101 D C -0.362 175.944 176.300 0.010 0.000 1.143 101 D CA 0.941 54.961 54.000 0.034 0.000 0.700 101 D CB -1.028 39.789 40.800 0.027 0.000 1.076 101 D HN 0.408 nan 8.370 nan 0.000 0.430 102 L N -0.087 121.133 121.223 -0.005 0.000 2.418 102 L HA 0.365 4.705 4.340 0.001 0.000 0.265 102 L C 1.040 177.834 176.870 -0.128 0.000 1.143 102 L CA 0.117 54.919 54.840 -0.063 0.000 0.809 102 L CB 1.096 43.102 42.059 -0.089 0.000 1.124 102 L HN -0.181 nan 8.230 nan 0.000 0.456 103 T N 1.749 116.224 114.554 -0.132 0.000 2.815 103 T HA 0.501 4.852 4.350 0.001 0.000 0.289 103 T C -0.463 174.126 174.700 -0.184 0.000 1.000 103 T CA -0.391 61.620 62.100 -0.148 0.000 0.958 103 T CB 1.607 70.434 68.868 -0.069 0.000 0.944 103 T HN 0.206 nan 8.240 nan 0.000 0.442 104 V N 3.180 122.913 119.914 -0.301 0.000 2.448 104 V HA 0.813 4.934 4.120 0.001 0.000 0.295 104 V C 0.250 176.347 176.094 0.006 0.000 1.025 104 V CA -0.505 61.678 62.300 -0.194 0.000 0.859 104 V CB 1.841 33.357 31.823 -0.511 0.000 0.988 104 V HN 0.934 nan 8.190 nan 0.000 0.431 105 T N 4.635 119.260 114.554 0.119 0.000 2.754 105 T HA 0.692 5.043 4.350 0.001 0.000 0.296 105 T C -1.495 173.333 174.700 0.212 0.000 1.205 105 T CA -0.645 61.534 62.100 0.131 0.000 1.009 105 T CB 1.725 70.635 68.868 0.071 0.000 1.368 105 T HN 0.437 nan 8.240 nan 0.000 0.509 106 M N 1.985 121.670 119.600 0.142 0.000 2.393 106 M HA 0.629 5.109 4.480 0.001 0.000 0.316 106 M C 0.146 176.505 176.300 0.098 0.000 1.087 106 M CA -0.804 54.585 55.300 0.148 0.000 0.937 106 M CB 1.168 33.817 32.600 0.081 0.000 1.668 106 M HN 0.785 nan 8.290 nan 0.000 0.438 107 A N 1.449 124.328 122.820 0.098 0.000 2.346 107 A HA 0.262 4.582 4.320 0.001 0.000 0.252 107 A C -0.099 177.516 177.584 0.052 0.000 1.089 107 A CA -0.214 51.860 52.037 0.061 0.000 0.797 107 A CB 0.078 19.109 19.000 0.052 0.000 1.047 107 A HN 0.806 nan 8.150 nan 0.000 0.494 108 D N -0.247 120.175 120.400 0.038 0.000 2.533 108 D HA 0.342 4.983 4.640 0.001 0.000 0.236 108 D C 1.437 177.758 176.300 0.035 0.000 1.137 108 D CA 2.050 56.069 54.000 0.033 0.000 0.867 108 D CB 0.176 40.991 40.800 0.025 0.000 1.170 108 D HN 1.265 nan 8.370 nan 0.000 0.474 109 G N 2.245 111.066 108.800 0.034 0.000 2.189 109 G HA2 -0.226 3.735 3.960 0.001 0.000 0.267 109 G HA3 -0.226 3.735 3.960 0.001 0.000 0.267 109 G C 0.541 175.467 174.900 0.042 0.000 0.975 109 G CA 0.573 45.694 45.100 0.035 0.000 0.644 109 G HN 0.949 nan 8.290 nan 0.000 0.537 110 A N -0.854 121.997 122.820 0.053 0.000 2.386 110 A HA 0.763 5.084 4.320 0.001 0.000 0.248 110 A C 0.285 177.903 177.584 0.056 0.000 1.082 110 A CA 0.629 52.708 52.037 0.069 0.000 0.789 110 A CB 1.496 20.559 19.000 0.105 0.000 1.025 110 A HN 1.726 nan 8.150 nan 0.000 0.490 111 V N 2.679 122.631 119.914 0.062 0.000 3.048 111 V HA 0.524 4.644 4.120 0.001 0.000 0.303 111 V C -1.224 174.912 176.094 0.070 0.000 1.214 111 V CA -0.653 61.677 62.300 0.050 0.000 0.984 111 V CB 1.989 33.845 31.823 0.054 0.000 1.054 111 V HN 0.740 nan 8.190 nan 0.000 0.430 112 I N 4.785 125.401 120.570 0.077 0.000 2.328 112 I HA 0.431 4.602 4.170 0.001 0.000 0.287 112 I C -1.017 175.290 176.117 0.317 0.000 1.012 112 I CA -0.269 61.145 61.300 0.191 0.000 1.195 112 I CB 1.428 39.520 38.000 0.155 0.000 1.350 112 I HN 0.553 nan 8.210 nan 0.000 0.464 113 D N 4.914 125.515 120.400 0.335 0.000 2.414 113 D HA 0.299 4.940 4.640 0.001 0.000 0.232 113 D C 0.987 177.569 176.300 0.470 0.000 1.070 113 D CA -0.419 53.752 54.000 0.285 0.000 0.839 113 D CB 1.957 42.859 40.800 0.171 0.000 1.079 113 D HN 0.630 nan 8.370 nan 0.000 0.521 114 G N 2.722 111.740 108.800 0.364 0.000 2.572 114 G HA2 -0.133 3.828 3.960 0.001 0.000 0.216 114 G HA3 -0.133 3.828 3.960 0.001 0.000 0.216 114 G C 0.688 175.779 174.900 0.319 0.000 1.133 114 G CA 0.180 45.510 45.100 0.382 0.000 0.791 114 G HN 0.683 nan 8.290 nan 0.000 0.538 115 D N -0.316 120.183 120.400 0.165 0.000 2.704 115 D HA -0.143 4.498 4.640 0.001 0.000 0.232 115 D C 1.660 177.943 176.300 -0.029 0.000 1.183 115 D CA 0.934 54.967 54.000 0.054 0.000 0.647 115 D CB -1.239 39.630 40.800 0.114 0.000 1.013 115 D HN 0.266 nan 8.370 nan 0.000 0.415 116 G N -0.010 108.612 108.800 -0.297 0.000 2.479 116 G HA2 -0.245 3.716 3.960 0.001 0.000 0.220 116 G HA3 -0.245 3.716 3.960 0.001 0.000 0.220 116 G C 1.619 175.705 174.900 -1.356 0.000 1.115 116 G CA 1.189 45.908 45.100 -0.635 0.000 0.757 116 G HN 0.671 nan 8.290 nan 0.000 0.560 117 S N 0.482 115.340 115.700 -1.403 0.000 2.469 117 S HA -0.081 4.389 4.470 0.001 0.000 0.238 117 S C 2.156 176.578 174.600 -0.296 0.000 0.998 117 S CA 0.906 58.649 58.200 -0.762 0.000 0.957 117 S CB -0.299 62.740 63.200 -0.269 0.000 0.764 117 S HN 0.508 nan 8.310 nan 0.000 0.514 118 R N -0.084 120.234 120.500 -0.304 0.000 2.096 118 R HA 0.016 4.357 4.340 0.001 0.000 0.235 118 R C 1.937 178.093 176.300 -0.239 0.000 1.127 118 R CA 1.765 57.621 56.100 -0.406 0.000 0.968 118 R CB -0.214 29.678 30.300 -0.680 0.000 0.861 118 R HN 0.598 nan 8.270 nan 0.000 0.440 119 W N -0.610 120.712 121.300 0.036 0.000 2.630 119 W HA 0.054 4.715 4.660 0.001 0.000 0.271 119 W C 0.111 176.748 176.519 0.198 0.000 1.244 119 W CA -0.779 56.672 57.345 0.176 0.000 1.353 119 W CB -0.242 29.303 29.460 0.142 0.000 1.080 119 W HN 0.003 nan 8.180 nan 0.000 0.594 120 W N 3.628 125.119 121.300 0.318 0.000 2.409 120 W HA -0.002 4.658 4.660 0.001 0.000 0.338 120 W C 0.685 177.283 176.519 0.132 0.000 1.273 120 W CA 0.309 57.767 57.345 0.188 0.000 1.299 120 W CB -0.334 29.207 29.460 0.134 0.000 1.192 120 W HN 0.140 nan 8.180 nan 0.000 0.565 121 D N -1.243 119.353 120.400 0.327 0.000 2.672 121 D HA 0.050 4.690 4.640 0.001 0.000 0.287 121 D C 0.470 176.829 176.300 0.099 0.000 1.559 121 D CA -0.111 54.000 54.000 0.185 0.000 0.796 121 D CB -0.215 40.684 40.800 0.166 0.000 1.181 121 D HN 0.179 nan 8.370 nan 0.000 0.458 122 S N -0.515 115.231 115.700 0.078 0.000 2.929 122 S HA -0.228 4.243 4.470 0.001 0.000 0.271 122 S C 1.093 175.590 174.600 -0.172 0.000 1.295 122 S CA 1.461 59.638 58.200 -0.039 0.000 1.277 122 S CB -1.112 62.061 63.200 -0.047 0.000 1.557 122 S HN 0.543 nan 8.310 nan 0.000 0.666 123 K N 0.567 120.938 120.400 -0.048 0.000 2.380 123 K HA 0.373 4.694 4.320 0.001 0.000 0.198 123 K C 1.662 178.315 176.600 0.089 0.000 1.070 123 K CA 0.414 56.661 56.287 -0.067 0.000 1.040 123 K CB 0.548 33.050 32.500 0.003 0.000 0.903 123 K HN 0.449 nan 8.250 nan 0.000 0.549 124 G N 1.965 110.872 108.800 0.179 0.000 2.672 124 G HA2 -0.451 3.510 3.960 0.001 0.000 0.324 124 G HA3 -0.451 3.510 3.960 0.001 0.000 0.324 124 G C 0.997 175.983 174.900 0.143 0.000 1.286 124 G CA 1.536 46.760 45.100 0.206 0.000 1.004 124 G HN 0.323 nan 8.290 nan 0.000 0.548 125 T N -1.314 113.310 114.554 0.118 0.000 3.113 125 T HA 0.102 4.453 4.350 0.001 0.000 0.256 125 T C 1.713 176.462 174.700 0.082 0.000 1.131 125 T CA 1.450 63.594 62.100 0.073 0.000 1.074 125 T CB -0.054 68.837 68.868 0.039 0.000 0.944 125 T HN 0.437 nan 8.240 nan 0.000 0.516 126 N N 1.530 120.295 118.700 0.110 0.000 2.416 126 N HA 0.277 5.018 4.740 0.001 0.000 0.177 126 N C 1.002 176.551 175.510 0.064 0.000 1.036 126 N CA 0.806 53.909 53.050 0.088 0.000 0.901 126 N CB 0.491 39.040 38.487 0.102 0.000 0.976 126 N HN 0.697 nan 8.380 nan 0.000 0.444 127 G N -2.057 106.783 108.800 0.066 0.000 2.427 127 G HA2 0.448 4.408 3.960 0.001 0.000 0.306 127 G HA3 0.448 4.408 3.960 0.001 0.000 0.306 127 G C -0.068 174.876 174.900 0.074 0.000 1.280 127 G CA 0.124 45.259 45.100 0.059 0.000 0.837 127 G HN 0.354 nan 8.290 nan 0.000 0.482 128 G N -0.378 108.464 108.800 0.070 0.000 2.547 128 G HA2 -0.182 3.779 3.960 0.001 0.000 0.271 128 G HA3 -0.182 3.779 3.960 0.001 0.000 0.271 128 G C 0.245 175.213 174.900 0.113 0.000 1.209 128 G CA 0.564 45.718 45.100 0.090 0.000 0.959 128 G HN 0.926 nan 8.290 nan 0.000 0.563 129 K N 0.802 121.294 120.400 0.154 0.000 2.355 129 K HA 0.402 4.722 4.320 0.001 0.000 0.270 129 K C 0.432 177.140 176.600 0.180 0.000 1.003 129 K CA 0.475 56.876 56.287 0.191 0.000 0.957 129 K CB 0.292 32.964 32.500 0.286 0.000 0.939 129 K HN 0.477 nan 8.250 nan 0.000 0.482 130 T N 3.715 118.366 114.554 0.163 0.000 2.834 130 T HA 0.080 4.430 4.350 0.001 0.000 0.298 130 T C -0.165 174.611 174.700 0.125 0.000 0.966 130 T CA 0.040 62.209 62.100 0.116 0.000 1.141 130 T CB 0.172 69.102 68.868 0.103 0.000 0.905 130 T HN 0.311 nan 8.240 nan 0.000 0.535 131 K N 4.776 125.162 120.400 -0.023 0.000 2.345 131 K HA 0.418 4.739 4.320 0.001 0.000 0.255 131 K C -2.665 173.663 176.600 -0.455 0.000 0.934 131 K CA -2.142 53.984 56.287 -0.269 0.000 0.801 131 K CB 2.007 34.420 32.500 -0.144 0.000 1.137 131 K HN 0.310 nan 8.250 nan 0.000 0.424 132 P HA 0.102 nan 4.420 nan 0.000 0.279 132 P C -0.866 176.068 177.300 -0.610 0.000 1.239 132 P CA -0.540 62.068 63.100 -0.820 0.000 0.789 132 P CB 0.710 31.744 31.700 -1.110 0.000 0.933 133 K N 2.366 122.457 120.400 -0.514 0.000 2.440 133 K HA 0.050 4.371 4.320 0.001 0.000 0.270 133 K C 0.684 177.054 176.600 -0.385 0.000 0.980 133 K CA 0.080 56.167 56.287 -0.333 0.000 0.953 133 K CB -0.125 32.237 32.500 -0.231 0.000 0.925 133 K HN 0.459 nan 8.250 nan 0.000 0.497 134 F N 1.209 120.935 119.950 -0.375 0.000 2.231 134 F HA 0.193 4.721 4.527 0.001 0.000 0.267 134 F C 0.817 176.436 175.800 -0.302 0.000 1.108 134 F CA 0.436 58.206 58.000 -0.383 0.000 1.098 134 F CB 0.234 39.066 39.000 -0.281 0.000 1.088 134 F HN 0.430 nan 8.300 nan 0.000 0.541 135 M N 0.786 120.360 119.600 -0.044 0.000 2.181 135 M HA 0.299 4.779 4.480 0.001 0.000 0.323 135 M C -2.118 174.303 176.300 0.201 0.000 1.004 135 M CA -0.699 54.575 55.300 -0.043 0.000 0.941 135 M CB 0.944 33.609 32.600 0.109 0.000 1.579 135 M HN 0.101 nan 8.290 nan 0.000 0.427 136 Y N 5.988 126.221 120.300 -0.112 0.000 2.385 136 Y HA 0.395 4.945 4.550 0.001 0.000 0.341 136 Y C -0.090 175.837 175.900 0.045 0.000 0.965 136 Y CA -1.033 56.914 58.100 -0.254 0.000 1.180 136 Y CB 0.673 38.774 38.460 -0.597 0.000 1.139 136 Y HN 0.593 nan 8.280 nan 0.000 0.502 137 I N 5.535 126.254 120.570 0.249 0.000 2.318 137 I HA 0.210 4.381 4.170 0.001 0.000 0.285 137 I C 0.031 176.353 176.117 0.341 0.000 1.127 137 I CA 0.065 61.510 61.300 0.240 0.000 1.243 137 I CB -0.200 37.754 38.000 -0.078 0.000 1.498 137 I HN 0.574 nan 8.210 nan 0.000 0.535 138 H N 3.817 122.972 119.070 0.141 0.000 2.616 138 H HA 0.231 4.788 4.556 0.001 0.000 0.353 138 H C -0.182 175.214 175.328 0.113 0.000 1.170 138 H CA -1.130 54.956 56.048 0.062 0.000 1.212 138 H CB 1.635 31.406 29.762 0.015 0.000 1.653 138 H HN 0.414 nan 8.280 nan 0.000 0.537 139 D N 0.696 121.203 120.400 0.178 0.000 2.737 139 D HA -0.157 4.483 4.640 0.001 0.000 0.233 139 D C -0.728 175.670 176.300 0.164 0.000 1.155 139 D CA 0.414 54.499 54.000 0.142 0.000 0.667 139 D CB -1.115 39.774 40.800 0.148 0.000 1.060 139 D HN 0.031 nan 8.370 nan 0.000 0.427 140 V N 0.294 120.311 119.914 0.171 0.000 2.555 140 V HA 0.487 4.607 4.120 0.001 0.000 0.302 140 V C 0.172 176.351 176.094 0.143 0.000 1.038 140 V CA -0.481 61.936 62.300 0.195 0.000 0.887 140 V CB 2.449 34.444 31.823 0.288 0.000 0.991 140 V HN 0.014 nan 8.190 nan 0.000 0.434 141 E N 1.948 122.227 120.200 0.133 0.000 2.340 141 E HA 0.514 4.865 4.350 0.001 0.000 0.273 141 E C -0.936 175.732 176.600 0.114 0.000 0.891 141 E CA -0.741 55.722 56.400 0.106 0.000 0.757 141 E CB 1.312 31.059 29.700 0.078 0.000 1.231 141 E HN 0.653 nan 8.360 nan 0.000 0.439 142 D N 0.479 120.950 120.400 0.119 0.000 2.701 142 D HA -0.157 4.483 4.640 0.001 0.000 0.235 142 D C -0.783 175.593 176.300 0.127 0.000 1.155 142 D CA 1.102 55.177 54.000 0.125 0.000 0.649 142 D CB -1.404 39.449 40.800 0.088 0.000 1.050 142 D HN 0.249 nan 8.370 nan 0.000 0.425 143 S N -0.818 114.983 115.700 0.168 0.000 2.599 143 S HA 0.718 5.189 4.470 0.001 0.000 0.294 143 S C 0.089 174.815 174.600 0.209 0.000 1.094 143 S CA -0.665 57.612 58.200 0.127 0.000 0.931 143 S CB 2.741 65.994 63.200 0.089 0.000 1.093 143 S HN 0.074 nan 8.310 nan 0.000 0.488 144 T N 2.261 116.871 114.554 0.093 0.000 2.812 144 T HA 0.602 4.952 4.350 0.001 0.000 0.282 144 T C -1.377 173.359 174.700 0.060 0.000 0.990 144 T CA -0.252 61.957 62.100 0.182 0.000 0.960 144 T CB 0.193 69.123 68.868 0.103 0.000 0.948 144 T HN 0.339 nan 8.240 nan 0.000 0.438 145 F N 3.091 123.148 119.950 0.178 0.000 2.444 145 F HA 0.532 5.059 4.527 0.000 0.000 0.342 145 F C 0.660 176.639 175.800 0.298 0.000 1.121 145 F CA -0.997 57.134 58.000 0.220 0.000 0.997 145 F CB 1.407 40.614 39.000 0.345 0.000 1.130 145 F HN 0.203 nan 8.300 nan 0.000 0.454 146 K N 1.232 121.812 120.400 0.300 0.000 2.397 146 K HA 0.588 4.909 4.320 0.001 0.000 0.253 146 K C 0.507 177.184 176.600 0.128 0.000 0.932 146 K CA -0.762 55.661 56.287 0.227 0.000 0.795 146 K CB 2.075 34.652 32.500 0.129 0.000 1.159 146 K HN 0.781 nan 8.250 nan 0.000 0.424 147 G N 2.299 111.175 108.800 0.126 0.000 2.168 147 G HA2 -0.234 3.726 3.960 0.001 0.000 0.257 147 G HA3 -0.234 3.726 3.960 0.001 0.000 0.257 147 G C 0.269 175.118 174.900 -0.085 0.000 0.997 147 G CA -0.295 44.831 45.100 0.043 0.000 0.708 147 G HN 0.528 nan 8.290 nan 0.000 0.520 148 I N 0.890 121.264 120.570 -0.328 0.000 2.742 148 I HA 0.061 4.232 4.170 0.001 0.000 0.287 148 I C 0.599 176.499 176.117 -0.361 0.000 1.186 148 I CA 0.010 60.992 61.300 -0.530 0.000 1.417 148 I CB 0.026 37.317 38.000 -1.182 0.000 1.377 148 I HN 0.264 nan 8.210 nan 0.000 0.556 149 N N 7.641 126.227 118.700 -0.190 0.000 2.443 149 N HA 0.561 5.302 4.740 0.001 0.000 0.269 149 N C -1.096 174.384 175.510 -0.051 0.000 0.985 149 N CA -0.360 52.641 53.050 -0.081 0.000 0.921 149 N CB 0.962 39.433 38.487 -0.028 0.000 1.195 149 N HN 0.458 nan 8.380 nan 0.000 0.492 150 I N 1.731 122.285 120.570 -0.027 0.000 2.608 150 I HA 0.411 4.581 4.170 0.001 0.000 0.295 150 I C -0.269 175.831 176.117 -0.027 0.000 1.049 150 I CA -0.804 60.494 61.300 -0.002 0.000 1.063 150 I CB 2.124 40.112 38.000 -0.020 0.000 1.248 150 I HN 0.316 nan 8.210 nan 0.000 0.424 151 K N 4.651 125.040 120.400 -0.020 0.000 2.427 151 K HA 0.403 4.724 4.320 0.001 0.000 0.252 151 K C -1.005 175.569 176.600 -0.043 0.000 0.931 151 K CA -0.575 55.708 56.287 -0.007 0.000 0.793 151 K CB 1.157 33.684 32.500 0.045 0.000 1.211 151 K HN 0.627 nan 8.250 nan 0.000 0.426 152 N N 2.066 120.780 118.700 0.024 0.000 2.608 152 N HA -0.152 4.589 4.740 0.001 0.000 0.273 152 N C -0.871 174.609 175.510 -0.049 0.000 1.133 152 N CA 1.397 54.526 53.050 0.131 0.000 0.726 152 N CB -1.216 37.306 38.487 0.059 0.000 0.890 152 N HN 0.828 nan 8.380 nan 0.000 0.548 153 T N -2.598 111.859 114.554 -0.162 0.000 2.913 153 T HA 0.383 4.734 4.350 0.001 0.000 0.297 153 T C -1.231 173.470 174.700 0.001 0.000 1.029 153 T CA -1.538 60.315 62.100 -0.411 0.000 1.104 153 T CB 1.943 70.391 68.868 -0.700 0.000 0.964 153 T HN -0.096 nan 8.240 nan 0.000 0.532 154 P HA -0.047 nan 4.420 nan 0.000 0.215 154 P C 1.041 178.448 177.300 0.179 0.000 1.157 154 P CA 1.210 64.250 63.100 -0.099 0.000 0.868 154 P CB -0.042 31.206 31.700 -0.754 0.000 0.788 155 V N -5.560 114.340 119.914 -0.022 0.000 6.890 155 V HA 0.333 4.453 4.120 0.001 0.000 0.285 155 V C -0.498 175.552 176.094 -0.073 0.000 1.685 155 V CA -0.830 61.457 62.300 -0.021 0.000 0.613 155 V CB -0.803 30.990 31.823 -0.051 0.000 1.612 155 V HN -0.315 nan 8.190 nan 0.000 0.363 156 Q N 0.823 120.577 119.800 -0.075 0.000 2.361 156 Q HA 0.617 4.958 4.340 0.001 0.000 0.276 156 Q C 0.864 176.829 176.000 -0.058 0.000 1.022 156 Q CA 0.706 56.467 55.803 -0.071 0.000 0.898 156 Q CB 1.141 29.856 28.738 -0.038 0.000 1.246 156 Q HN 0.809 nan 8.270 nan 0.000 0.410 157 A N 3.526 126.289 122.820 -0.096 0.000 1.844 157 A HA 0.160 4.480 4.320 0.001 0.000 0.212 157 A C 0.394 178.029 177.584 0.085 0.000 1.221 157 A CA 0.742 52.724 52.037 -0.091 0.000 0.607 157 A CB 0.241 19.108 19.000 -0.221 0.000 0.878 157 A HN 0.692 nan 8.150 nan 0.000 0.451 158 I N -0.028 120.526 120.570 -0.026 0.000 2.418 158 I HA 0.307 4.477 4.170 0.001 0.000 0.287 158 I C -0.432 175.732 176.117 0.079 0.000 1.008 158 I CA -0.330 60.997 61.300 0.045 0.000 1.104 158 I CB 2.073 40.036 38.000 -0.063 0.000 1.264 158 I HN 0.140 nan 8.210 nan 0.000 0.438 159 S N 5.976 121.761 115.700 0.141 0.000 2.422 159 S HA 0.579 5.050 4.470 0.001 0.000 0.308 159 S C -0.627 174.070 174.600 0.161 0.000 1.097 159 S CA -0.462 57.812 58.200 0.123 0.000 1.099 159 S CB 0.725 63.971 63.200 0.077 0.000 0.976 159 S HN 0.345 nan 8.310 nan 0.000 0.471 160 V N 6.340 126.306 119.914 0.085 0.000 2.384 160 V HA 0.503 4.623 4.120 0.001 0.000 0.287 160 V C -0.308 175.745 176.094 -0.069 0.000 1.020 160 V CA -0.478 61.848 62.300 0.043 0.000 0.850 160 V CB 1.457 33.278 31.823 -0.004 0.000 0.987 160 V HN 0.887 nan 8.190 nan 0.000 0.436 161 Q N 3.676 123.417 119.800 -0.098 0.000 3.021 161 Q HA 0.719 5.060 4.340 0.001 0.000 0.234 161 Q C -0.628 175.309 176.000 -0.106 0.000 0.930 161 Q CA -0.125 55.535 55.803 -0.239 0.000 0.714 161 Q CB 2.155 30.533 28.738 -0.600 0.000 1.325 161 Q HN 0.921 nan 8.270 nan 0.000 0.473 162 A N 0.774 123.549 122.820 -0.075 0.000 2.588 162 A HA 0.907 5.228 4.320 0.001 0.000 0.290 162 A C -0.965 176.594 177.584 -0.042 0.000 1.136 162 A CA -0.595 51.429 52.037 -0.023 0.000 0.681 162 A CB 2.129 21.136 19.000 0.011 0.000 1.282 162 A HN 0.209 nan 8.150 nan 0.000 0.421 163 T N 1.790 116.342 114.554 -0.004 0.000 2.881 163 T HA 0.520 4.871 4.350 0.001 0.000 0.291 163 T C -0.287 174.429 174.700 0.027 0.000 0.990 163 T CA 0.053 62.148 62.100 -0.008 0.000 0.976 163 T CB 0.713 69.586 68.868 0.009 0.000 0.970 163 T HN 1.355 nan 8.240 nan 0.000 0.438 164 N N 2.285 120.994 118.700 0.015 0.000 2.648 164 N HA -0.157 4.584 4.740 0.001 0.000 0.265 164 N C -1.146 174.443 175.510 0.131 0.000 1.100 164 N CA 0.397 53.513 53.050 0.110 0.000 0.715 164 N CB -1.120 37.447 38.487 0.134 0.000 0.881 164 N HN 0.412 nan 8.380 nan 0.000 0.548 165 V N 3.084 123.023 119.914 0.042 0.000 2.735 165 V HA 0.431 4.552 4.120 0.001 0.000 0.310 165 V C -0.040 176.050 176.094 -0.007 0.000 1.061 165 V CA -0.868 61.499 62.300 0.112 0.000 0.913 165 V CB 2.007 33.901 31.823 0.119 0.000 1.005 165 V HN 0.369 nan 8.190 nan 0.000 0.428 166 H N 5.008 124.216 119.070 0.230 0.000 2.476 166 H HA 0.535 5.092 4.556 0.001 0.000 0.328 166 H C -0.982 174.447 175.328 0.169 0.000 1.073 166 H CA -0.410 55.751 56.048 0.189 0.000 1.229 166 H CB 1.945 31.793 29.762 0.145 0.000 1.432 166 H HN 0.382 nan 8.280 nan 0.000 0.477 167 L N 4.293 125.564 121.223 0.080 0.000 2.366 167 L HA 0.280 4.621 4.340 0.001 0.000 0.266 167 L C -0.312 176.525 176.870 -0.054 0.000 1.010 167 L CA -0.672 54.116 54.840 -0.087 0.000 0.879 167 L CB 0.504 42.196 42.059 -0.611 0.000 1.228 167 L HN 0.446 nan 8.230 nan 0.000 0.439 168 N N 2.052 120.915 118.700 0.273 0.000 2.399 168 N HA 0.238 4.979 4.740 0.001 0.000 0.295 168 N C -0.279 175.446 175.510 0.358 0.000 1.048 168 N CA -0.544 52.645 53.050 0.231 0.000 0.886 168 N CB 1.663 40.256 38.487 0.176 0.000 1.185 168 N HN 0.386 nan 8.380 nan 0.000 0.487 169 D N 0.331 120.867 120.400 0.228 0.000 2.751 169 D HA -0.207 4.434 4.640 0.001 0.000 0.233 169 D C -0.569 175.925 176.300 0.325 0.000 1.149 169 D CA 0.894 55.022 54.000 0.214 0.000 0.682 169 D CB -1.363 39.520 40.800 0.138 0.000 1.068 169 D HN 0.308 nan 8.370 nan 0.000 0.429 170 F N 0.373 120.401 119.950 0.129 0.000 2.506 170 F HA 0.274 4.801 4.527 -0.000 0.000 0.351 170 F C 1.569 177.441 175.800 0.121 0.000 1.136 170 F CA 0.002 58.096 58.000 0.156 0.000 1.298 170 F CB 0.829 39.999 39.000 0.283 0.000 1.145 170 F HN -0.314 nan 8.300 nan 0.000 0.593 171 T N 5.004 119.671 114.554 0.188 0.000 2.840 171 T HA 0.576 4.926 4.350 0.001 0.000 0.287 171 T C -0.280 174.465 174.700 0.075 0.000 0.991 171 T CA -0.399 61.777 62.100 0.126 0.000 0.964 171 T CB 0.672 69.583 68.868 0.072 0.000 0.954 171 T HN 0.279 nan 8.240 nan 0.000 0.438 172 I N 3.270 123.879 120.570 0.065 0.000 2.464 172 I HA 0.252 4.422 4.170 0.001 0.000 0.277 172 I C -0.462 175.648 176.117 -0.012 0.000 1.040 172 I CA -0.630 60.661 61.300 -0.015 0.000 1.153 172 I CB 1.084 39.039 38.000 -0.075 0.000 1.274 172 I HN 0.477 nan 8.210 nan 0.000 0.469 173 D N 5.665 126.060 120.400 -0.008 0.000 2.485 173 D HA 0.177 4.817 4.640 0.001 0.000 0.221 173 D C 0.146 176.459 176.300 0.022 0.000 1.112 173 D CA -0.126 53.882 54.000 0.013 0.000 0.911 173 D CB 0.569 41.387 40.800 0.031 0.000 1.019 173 D HN 0.284 nan 8.370 nan 0.000 0.516 174 N N 1.230 119.932 118.700 0.004 0.000 2.279 174 N HA -0.045 4.695 4.740 0.001 0.000 0.226 174 N C 1.494 176.990 175.510 -0.022 0.000 1.126 174 N CA 0.018 53.083 53.050 0.025 0.000 0.846 174 N CB 0.620 39.077 38.487 -0.049 0.000 1.050 174 N HN 0.366 nan 8.380 nan 0.000 0.502 175 S N -0.152 115.553 115.700 0.008 0.000 2.419 175 S HA -0.133 4.338 4.470 0.001 0.000 0.235 175 S C 1.284 175.887 174.600 0.006 0.000 1.019 175 S CA 0.942 59.138 58.200 -0.007 0.000 0.982 175 S CB -0.036 63.173 63.200 0.016 0.000 0.789 175 S HN 0.043 nan 8.310 nan 0.000 0.490 176 D N 2.120 122.576 120.400 0.093 0.000 2.265 176 D HA 0.009 4.650 4.640 0.001 0.000 0.208 176 D C 2.006 178.357 176.300 0.085 0.000 0.977 176 D CA 1.185 55.290 54.000 0.175 0.000 0.871 176 D CB -0.943 40.059 40.800 0.337 0.000 0.925 176 D HN 0.606 nan 8.370 nan 0.000 0.485 177 G N 0.499 109.127 108.800 -0.286 0.000 2.471 177 G HA2 -0.213 3.748 3.960 0.001 0.000 0.219 177 G HA3 -0.213 3.748 3.960 0.001 0.000 0.219 177 G C 1.270 175.945 174.900 -0.376 0.000 1.125 177 G CA 0.402 45.006 45.100 -0.827 0.000 0.775 177 G HN 0.156 nan 8.290 nan 0.000 0.548 178 D N 1.209 121.496 120.400 -0.189 0.000 2.117 178 D HA -0.074 4.567 4.640 0.001 0.000 0.197 178 D C 1.303 177.569 176.300 -0.057 0.000 0.987 178 D CA 1.061 54.998 54.000 -0.107 0.000 0.829 178 D CB -0.032 40.733 40.800 -0.058 0.000 0.961 178 D HN 0.231 nan 8.370 nan 0.000 0.460 179 D N -0.674 119.715 120.400 -0.019 0.000 2.398 179 D HA 0.069 4.710 4.640 0.001 0.000 0.210 179 D C 0.619 176.954 176.300 0.058 0.000 1.094 179 D CA 0.038 54.050 54.000 0.020 0.000 0.839 179 D CB 0.156 40.977 40.800 0.036 0.000 0.963 179 D HN 0.120 nan 8.370 nan 0.000 0.506 180 N N -0.101 118.650 118.700 0.084 0.000 2.238 180 N HA 0.181 4.921 4.740 0.001 0.000 0.235 180 N C 0.780 176.440 175.510 0.250 0.000 1.209 180 N CA 0.217 53.399 53.050 0.219 0.000 0.879 180 N CB 2.028 40.759 38.487 0.408 0.000 1.136 180 N HN 0.114 nan 8.380 nan 0.000 0.517 181 G N 0.602 109.430 108.800 0.047 0.000 2.130 181 G HA2 -0.204 3.757 3.960 0.001 0.000 0.216 181 G HA3 -0.204 3.757 3.960 0.001 0.000 0.216 181 G C 0.439 175.251 174.900 -0.147 0.000 0.999 181 G CA -0.213 44.905 45.100 0.031 0.000 0.686 181 G HN 0.465 nan 8.290 nan 0.000 0.515 182 G N -0.534 107.897 108.800 -0.615 0.000 2.441 182 G HA2 0.531 4.492 3.960 0.001 0.000 0.243 182 G HA3 0.531 4.492 3.960 0.001 0.000 0.243 182 G C -0.407 174.279 174.900 -0.357 0.000 1.281 182 G CA 0.603 45.072 45.100 -1.051 0.000 0.854 182 G HN 1.039 nan 8.290 nan 0.000 0.560 183 H N -0.045 118.809 119.070 -0.359 0.000 3.085 183 H HA 0.246 4.803 4.556 0.001 0.000 0.356 183 H C 0.300 175.541 175.328 -0.144 0.000 1.178 183 H CA -0.481 55.452 56.048 -0.191 0.000 1.214 183 H CB 0.834 30.541 29.762 -0.090 0.000 1.881 183 H HN 0.706 nan 8.280 nan 0.000 0.538 184 N N 1.498 119.912 118.700 -0.478 0.000 2.735 184 N HA -0.180 4.560 4.740 0.001 0.000 0.248 184 N C -0.640 174.752 175.510 -0.196 0.000 1.083 184 N CA 1.055 53.935 53.050 -0.283 0.000 0.703 184 N CB -0.857 37.557 38.487 -0.121 0.000 1.005 184 N HN 0.660 nan 8.380 nan 0.000 0.550 185 T N -3.098 111.309 114.554 -0.244 0.000 3.256 185 T HA 0.199 4.549 4.350 0.001 0.000 0.237 185 T C -0.074 174.515 174.700 -0.184 0.000 0.908 185 T CA -0.754 61.233 62.100 -0.188 0.000 0.966 185 T CB 0.021 68.758 68.868 -0.219 0.000 1.134 185 T HN 0.032 nan 8.240 nan 0.000 0.573 186 D N 1.560 121.859 120.400 -0.168 0.000 2.548 186 D HA 0.239 4.880 4.640 0.001 0.000 0.231 186 D C 1.517 177.735 176.300 -0.137 0.000 1.142 186 D CA 0.595 54.512 54.000 -0.139 0.000 0.866 186 D CB 0.482 41.224 40.800 -0.098 0.000 1.190 186 D HN 0.352 nan 8.370 nan 0.000 0.469 187 G N 0.911 109.640 108.800 -0.117 0.000 2.547 187 G HA2 -0.052 3.909 3.960 0.001 0.000 0.214 187 G HA3 -0.052 3.909 3.960 0.001 0.000 0.214 187 G C -0.067 174.617 174.900 -0.359 0.000 1.254 187 G CA 0.265 45.242 45.100 -0.205 0.000 0.817 187 G HN 0.414 nan 8.290 nan 0.000 0.551 188 F N 1.103 121.034 119.950 -0.030 0.000 2.477 188 F HA 0.423 4.950 4.527 0.001 0.000 0.335 188 F C -1.091 174.669 175.800 -0.066 0.000 1.130 188 F CA -1.170 56.806 58.000 -0.041 0.000 0.948 188 F CB 2.163 41.129 39.000 -0.058 0.000 1.154 188 F HN -0.057 nan 8.300 nan 0.000 0.439 189 D N 4.797 125.256 120.400 0.098 0.000 2.280 189 D HA 0.497 5.138 4.640 0.001 0.000 0.236 189 D C -0.316 175.994 176.300 0.016 0.000 1.082 189 D CA 0.031 54.049 54.000 0.030 0.000 0.834 189 D CB 2.094 42.898 40.800 0.005 0.000 1.100 189 D HN 0.350 nan 8.370 nan 0.000 0.486 190 I N 1.629 122.183 120.570 -0.026 0.000 2.433 190 I HA 0.307 4.477 4.170 0.001 0.000 0.292 190 I C 0.039 176.102 176.117 -0.091 0.000 1.001 190 I CA -0.427 60.834 61.300 -0.064 0.000 1.119 190 I CB 1.685 39.632 38.000 -0.089 0.000 1.289 190 I HN 0.274 nan 8.210 nan 0.000 0.438 191 S N 2.685 118.316 115.700 -0.115 0.000 2.570 191 S HA 0.450 4.920 4.470 0.001 0.000 0.270 191 S C -0.444 174.072 174.600 -0.140 0.000 1.149 191 S CA -0.847 57.280 58.200 -0.121 0.000 0.837 191 S CB 1.830 64.958 63.200 -0.120 0.000 1.124 191 S HN 0.737 nan 8.310 nan 0.000 0.465 192 E N 0.066 120.193 120.200 -0.120 0.000 2.328 192 E HA -0.164 4.187 4.350 0.001 0.000 0.233 192 E C -0.681 175.847 176.600 -0.120 0.000 1.219 192 E CA 0.959 57.288 56.400 -0.117 0.000 0.717 192 E CB -1.732 27.886 29.700 -0.137 0.000 1.210 192 E HN 0.597 nan 8.360 nan 0.000 0.381 193 S N -0.438 115.191 115.700 -0.119 0.000 2.600 193 S HA 0.647 5.117 4.470 0.001 0.000 0.300 193 S C -0.181 174.346 174.600 -0.121 0.000 1.087 193 S CA -0.718 57.408 58.200 -0.123 0.000 0.965 193 S CB 2.404 65.517 63.200 -0.146 0.000 1.089 193 S HN 0.118 nan 8.310 nan 0.000 0.496 194 T N 1.318 115.800 114.554 -0.120 0.000 2.937 194 T HA 0.625 4.975 4.350 0.001 0.000 0.297 194 T C 0.096 174.704 174.700 -0.153 0.000 0.991 194 T CA -0.078 61.953 62.100 -0.115 0.000 0.990 194 T CB 1.201 70.031 68.868 -0.064 0.000 0.991 194 T HN 1.234 nan 8.240 nan 0.000 0.440 195 G N 2.135 110.785 108.800 -0.250 0.000 2.531 195 G HA2 -0.104 3.857 3.960 0.001 0.000 0.283 195 G HA3 -0.104 3.857 3.960 0.001 0.000 0.283 195 G C -0.407 174.008 174.900 -0.808 0.000 1.068 195 G CA -0.535 44.292 45.100 -0.455 0.000 1.273 195 G HN 0.837 nan 8.290 nan 0.000 0.532 196 V N 2.500 121.829 119.914 -0.975 0.000 2.376 196 V HA 0.542 4.662 4.120 0.001 0.000 0.287 196 V C -0.416 175.121 176.094 -0.928 0.000 1.015 196 V CA -0.885 60.963 62.300 -0.754 0.000 0.834 196 V CB 1.163 32.735 31.823 -0.418 0.000 1.001 196 V HN 0.439 nan 8.190 nan 0.000 0.428 197 Y N 5.218 125.316 120.300 -0.336 0.000 2.402 197 Y HA 0.614 5.165 4.550 0.001 0.000 0.332 197 Y C 0.143 175.883 175.900 -0.267 0.000 0.960 197 Y CA -0.684 57.238 58.100 -0.297 0.000 1.228 197 Y CB 1.000 39.241 38.460 -0.365 0.000 1.120 197 Y HN 0.445 nan 8.280 nan 0.000 0.491 198 I N 2.590 123.028 120.570 -0.221 0.000 2.336 198 I HA 0.397 4.568 4.170 0.001 0.000 0.292 198 I C 0.022 175.920 176.117 -0.365 0.000 0.991 198 I CA -0.364 60.708 61.300 -0.379 0.000 1.227 198 I CB 1.564 39.211 38.000 -0.588 0.000 1.366 198 I HN 0.475 nan 8.210 nan 0.000 0.466 199 S N 3.771 119.301 115.700 -0.283 0.000 2.538 199 S HA 0.630 5.101 4.470 0.001 0.000 0.288 199 S C 0.461 174.941 174.600 -0.201 0.000 1.108 199 S CA 0.157 58.216 58.200 -0.236 0.000 0.971 199 S CB 1.498 64.649 63.200 -0.081 0.000 1.041 199 S HN 1.066 nan 8.310 nan 0.000 0.483 200 G N 2.341 111.002 108.800 -0.230 0.000 2.225 200 G HA2 -0.126 3.835 3.960 0.001 0.000 0.267 200 G HA3 -0.126 3.835 3.960 0.001 0.000 0.267 200 G C 0.349 175.219 174.900 -0.049 0.000 1.024 200 G CA 0.240 45.273 45.100 -0.113 0.000 0.784 200 G HN 1.324 nan 8.290 nan 0.000 0.507 201 A N -0.490 122.252 122.820 -0.131 0.000 2.407 201 A HA 0.724 5.044 4.320 0.001 0.000 0.248 201 A C 0.613 178.292 177.584 0.159 0.000 1.082 201 A CA 0.959 53.061 52.037 0.109 0.000 0.785 201 A CB 0.687 19.822 19.000 0.225 0.000 1.020 201 A HN 0.759 nan 8.150 nan 0.000 0.489 202 T N 1.653 116.333 114.554 0.210 0.000 2.809 202 T HA 0.533 4.884 4.350 0.001 0.000 0.284 202 T C -0.907 173.902 174.700 0.181 0.000 0.992 202 T CA -0.244 61.958 62.100 0.168 0.000 0.957 202 T CB 1.070 70.008 68.868 0.116 0.000 0.942 202 T HN 0.490 nan 8.240 nan 0.000 0.439 203 V N 4.681 124.697 119.914 0.170 0.000 2.482 203 V HA 0.455 4.576 4.120 0.001 0.000 0.295 203 V C -0.455 175.676 176.094 0.062 0.000 1.026 203 V CA -0.972 61.397 62.300 0.116 0.000 0.856 203 V CB 1.723 33.636 31.823 0.150 0.000 1.001 203 V HN 0.732 nan 8.190 nan 0.000 0.424 204 K N 5.354 125.768 120.400 0.024 0.000 2.425 204 K HA 0.618 4.939 4.320 0.001 0.000 0.259 204 K C -0.422 176.153 176.600 -0.042 0.000 0.978 204 K CA -0.538 55.749 56.287 0.000 0.000 0.883 204 K CB 1.447 33.953 32.500 0.011 0.000 1.110 204 K HN 0.857 nan 8.250 nan 0.000 0.436 205 N N 1.068 119.726 118.700 -0.070 0.000 3.526 205 N HA 0.115 4.856 4.740 0.001 0.000 0.328 205 N C -0.450 174.957 175.510 -0.172 0.000 1.601 205 N CA -0.663 52.307 53.050 -0.134 0.000 0.834 205 N CB 0.590 38.991 38.487 -0.143 0.000 1.983 205 N HN 0.177 nan 8.380 nan 0.000 0.579 206 Q N -0.622 119.026 119.800 -0.254 0.000 2.139 206 Q HA 0.484 4.825 4.340 0.001 0.000 0.219 206 Q C -1.085 174.591 176.000 -0.541 0.000 0.805 206 Q CA -0.133 55.488 55.803 -0.304 0.000 1.024 206 Q CB 0.734 29.294 28.738 -0.298 0.000 1.163 206 Q HN 0.568 nan 8.270 nan 0.000 0.485 207 D N -1.075 119.004 120.400 -0.536 0.000 3.057 207 D HA 0.101 4.742 4.640 0.001 0.000 0.328 207 D C -1.007 175.081 176.300 -0.354 0.000 1.317 207 D CA -0.507 53.030 54.000 -0.771 0.000 0.973 207 D CB 1.338 41.806 40.800 -0.553 0.000 1.424 207 D HN -0.189 nan 8.370 nan 0.000 0.569 208 D N 0.781 121.067 120.400 -0.190 0.000 2.571 208 D HA -0.063 4.578 4.640 0.001 0.000 0.231 208 D C 1.123 177.379 176.300 -0.073 0.000 1.133 208 D CA 0.144 54.105 54.000 -0.065 0.000 0.862 208 D CB 0.916 41.689 40.800 -0.044 0.000 1.179 208 D HN 0.329 nan 8.370 nan 0.000 0.474 209 c N 3.257 121.824 118.600 -0.055 0.000 2.462 209 c HA -0.001 4.570 4.570 0.001 0.000 0.278 209 c C 1.048 175.134 174.090 -0.008 0.000 1.253 209 c CA 0.408 56.718 56.329 -0.032 0.000 1.713 209 c CB -0.612 41.852 42.510 -0.076 0.000 2.049 209 c HN 0.635 nan 8.230 nan 0.000 0.477 210 I N -1.356 119.141 120.570 -0.122 0.000 2.769 210 I HA 0.730 4.901 4.170 0.001 0.000 0.298 210 I C -0.835 175.224 176.117 -0.096 0.000 1.128 210 I CA -0.777 60.466 61.300 -0.095 0.000 1.031 210 I CB 2.105 39.931 38.000 -0.291 0.000 1.235 210 I HN 0.125 nan 8.210 nan 0.000 0.423 211 A N 6.716 129.502 122.820 -0.057 0.000 2.375 211 A HA 0.722 5.043 4.320 0.001 0.000 0.291 211 A C -0.821 176.721 177.584 -0.070 0.000 1.160 211 A CA -0.421 51.576 52.037 -0.066 0.000 0.747 211 A CB 0.704 19.671 19.000 -0.054 0.000 1.170 211 A HN 0.712 nan 8.150 nan 0.000 0.458 212 I N 3.504 124.021 120.570 -0.089 0.000 2.281 212 I HA 0.130 4.301 4.170 0.001 0.000 0.293 212 I C 0.568 176.635 176.117 -0.083 0.000 1.085 212 I CA -0.490 60.754 61.300 -0.093 0.000 1.257 212 I CB 0.765 38.697 38.000 -0.114 0.000 1.430 212 I HN 0.680 nan 8.210 nan 0.000 0.489 213 N N 3.705 122.359 118.700 -0.077 0.000 2.376 213 N HA -0.011 4.730 4.740 0.001 0.000 0.177 213 N C 0.288 175.757 175.510 -0.069 0.000 1.024 213 N CA 0.500 53.508 53.050 -0.070 0.000 0.893 213 N CB 0.385 38.834 38.487 -0.064 0.000 0.980 213 N HN 0.687 nan 8.380 nan 0.000 0.439 214 S N -1.718 113.934 115.700 -0.079 0.000 2.578 214 S HA 0.737 5.208 4.470 0.001 0.000 0.272 214 S C -0.471 174.073 174.600 -0.093 0.000 1.145 214 S CA -0.323 57.831 58.200 -0.078 0.000 0.835 214 S CB 2.331 65.489 63.200 -0.071 0.000 1.104 214 S HN 0.369 nan 8.310 nan 0.000 0.458 215 G N 0.411 109.156 108.800 -0.091 0.000 2.350 215 G HA2 0.448 4.409 3.960 0.001 0.000 0.304 215 G HA3 0.448 4.409 3.960 0.001 0.000 0.304 215 G C -2.440 172.399 174.900 -0.101 0.000 1.421 215 G CA -0.843 44.194 45.100 -0.107 0.000 0.934 215 G HN 0.773 nan 8.290 nan 0.000 0.632 216 E N 0.119 120.253 120.200 -0.110 0.000 2.272 216 E HA 0.603 4.954 4.350 0.001 0.000 0.269 216 E C -0.446 176.079 176.600 -0.126 0.000 0.877 216 E CA -0.589 55.753 56.400 -0.097 0.000 0.755 216 E CB 1.873 31.531 29.700 -0.069 0.000 1.192 216 E HN 1.028 nan 8.360 nan 0.000 0.422 217 S N 1.599 117.230 115.700 -0.115 0.000 3.727 217 S HA -0.129 4.341 4.470 0.001 0.000 0.444 217 S C -0.265 174.179 174.600 -0.259 0.000 0.867 217 S CA 0.252 58.379 58.200 -0.122 0.000 1.324 217 S CB -1.034 62.133 63.200 -0.054 0.000 0.890 217 S HN 0.365 nan 8.310 nan 0.000 0.599 218 I N 2.294 122.725 120.570 -0.232 0.000 2.378 218 I HA 0.596 4.767 4.170 0.001 0.000 0.291 218 I C 0.649 176.636 176.117 -0.216 0.000 0.992 218 I CA -0.549 60.575 61.300 -0.293 0.000 1.154 218 I CB 1.715 39.574 38.000 -0.235 0.000 1.315 218 I HN 0.504 nan 8.210 nan 0.000 0.448 219 S N 5.614 121.186 115.700 -0.213 0.000 2.548 219 S HA 0.783 5.254 4.470 0.001 0.000 0.286 219 S C -1.070 173.499 174.600 -0.050 0.000 1.098 219 S CA -0.726 57.423 58.200 -0.084 0.000 0.930 219 S CB 2.657 65.871 63.200 0.024 0.000 1.070 219 S HN 0.430 nan 8.310 nan 0.000 0.480 220 F N 1.469 121.301 119.950 -0.196 0.000 2.579 220 F HA 0.662 5.191 4.527 0.002 0.000 0.325 220 F C -0.524 175.194 175.800 -0.137 0.000 1.162 220 F CA 0.094 57.972 58.000 -0.204 0.000 0.946 220 F CB 1.917 40.777 39.000 -0.234 0.000 1.211 220 F HN 0.863 nan 8.300 nan 0.000 0.447 221 T N 3.234 117.547 114.554 -0.401 0.000 2.883 221 T HA 0.531 4.881 4.350 0.001 0.000 0.301 221 T C 0.254 174.743 174.700 -0.351 0.000 1.158 221 T CA 0.117 62.068 62.100 -0.249 0.000 1.007 221 T CB 1.364 70.159 68.868 -0.122 0.000 1.186 221 T HN 1.494 nan 8.240 nan 0.000 0.499 222 G N 1.438 110.128 108.800 -0.184 0.000 2.249 222 G HA2 -0.082 3.879 3.960 0.001 0.000 0.273 222 G HA3 -0.082 3.879 3.960 0.001 0.000 0.273 222 G C 0.462 175.259 174.900 -0.172 0.000 1.036 222 G CA 0.282 45.300 45.100 -0.137 0.000 0.824 222 G HN 1.086 nan 8.290 nan 0.000 0.504 223 G N -1.311 107.371 108.800 -0.197 0.000 2.412 223 G HA2 0.656 4.616 3.960 0.001 0.000 0.318 223 G HA3 0.656 4.616 3.960 0.001 0.000 0.318 223 G C -0.291 174.690 174.900 0.135 0.000 1.146 223 G CA 0.214 45.257 45.100 -0.095 0.000 0.882 223 G HN 0.581 nan 8.290 nan 0.000 0.501 224 T N 0.450 115.101 114.554 0.163 0.000 2.864 224 T HA 0.380 4.731 4.350 0.001 0.000 0.299 224 T C -0.626 174.176 174.700 0.170 0.000 1.011 224 T CA -0.255 61.929 62.100 0.140 0.000 0.975 224 T CB 0.619 69.542 68.868 0.092 0.000 0.962 224 T HN 0.556 nan 8.240 nan 0.000 0.448 225 c N 3.631 122.321 118.600 0.150 0.000 2.351 225 c HA 0.897 5.468 4.570 0.001 0.000 0.326 225 c C 0.485 174.617 174.090 0.070 0.000 1.272 225 c CA -0.817 55.582 56.329 0.117 0.000 1.650 225 c CB 0.206 42.770 42.510 0.090 0.000 2.257 225 c HN 0.988 nan 8.230 nan 0.000 0.505 226 S N 1.068 116.798 115.700 0.050 0.000 2.564 226 S HA 0.792 5.263 4.470 0.001 0.000 0.274 226 S C 0.336 174.942 174.600 0.010 0.000 1.124 226 S CA 0.281 58.499 58.200 0.031 0.000 0.869 226 S CB 1.497 64.716 63.200 0.031 0.000 1.105 226 S HN 2.204 nan 8.310 nan 0.000 0.472 227 G N 0.773 109.578 108.800 0.007 0.000 2.267 227 G HA2 -0.156 3.805 3.960 0.001 0.000 0.257 227 G HA3 -0.156 3.805 3.960 0.001 0.000 0.257 227 G C 0.687 175.581 174.900 -0.010 0.000 0.998 227 G CA 0.556 45.651 45.100 -0.008 0.000 0.620 227 G HN 1.494 nan 8.290 nan 0.000 0.529 228 G N -1.521 107.276 108.800 -0.004 0.000 3.392 228 G HA2 0.551 4.511 3.960 0.001 0.000 0.188 228 G HA3 0.551 4.511 3.960 0.001 0.000 0.188 228 G C 0.418 175.411 174.900 0.155 0.000 1.485 228 G CA 0.439 45.520 45.100 -0.031 0.000 0.943 228 G HN 0.480 nan 8.290 nan 0.000 0.627 229 H N -0.449 118.596 119.070 -0.042 0.000 2.893 229 H HA 0.396 4.953 4.556 0.001 0.000 0.270 229 H C 1.199 176.513 175.328 -0.023 0.000 1.095 229 H CA -0.160 55.873 56.048 -0.025 0.000 1.186 229 H CB 0.895 30.636 29.762 -0.035 0.000 1.562 229 H HN 0.911 nan 8.280 nan 0.000 0.536 230 G N 1.246 110.093 108.800 0.078 0.000 2.548 230 G HA2 -0.218 3.742 3.960 0.001 0.000 0.208 230 G HA3 -0.218 3.742 3.960 0.001 0.000 0.208 230 G C -1.005 173.875 174.900 -0.035 0.000 1.308 230 G CA -0.900 44.212 45.100 0.019 0.000 0.924 230 G HN 0.104 nan 8.290 nan 0.000 0.540 231 L N 1.479 122.673 121.223 -0.048 0.000 2.272 231 L HA 0.563 4.903 4.340 0.001 0.000 0.284 231 L C 0.185 177.046 176.870 -0.015 0.000 1.045 231 L CA -0.436 54.348 54.840 -0.094 0.000 0.842 231 L CB 1.306 43.326 42.059 -0.064 0.000 1.224 231 L HN 0.508 nan 8.230 nan 0.000 0.430 232 S N 4.051 119.718 115.700 -0.056 0.000 2.482 232 S HA 0.595 5.066 4.470 0.001 0.000 0.303 232 S C -0.288 174.285 174.600 -0.044 0.000 1.091 232 S CA -0.624 57.555 58.200 -0.034 0.000 1.057 232 S CB 2.131 65.299 63.200 -0.053 0.000 1.031 232 S HN 0.246 nan 8.310 nan 0.000 0.485 233 I N 3.044 123.603 120.570 -0.018 0.000 2.331 233 I HA 0.606 4.777 4.170 0.001 0.000 0.292 233 I C 1.018 177.091 176.117 -0.075 0.000 0.998 233 I CA 0.638 61.911 61.300 -0.046 0.000 1.267 233 I CB 0.036 38.024 38.000 -0.020 0.000 1.386 233 I HN 0.982 nan 8.210 nan 0.000 0.476 234 G N 4.998 113.746 108.800 -0.086 0.000 2.549 234 G HA2 -0.143 3.818 3.960 0.001 0.000 0.404 234 G HA3 -0.143 3.818 3.960 0.001 0.000 0.404 234 G C -0.495 174.329 174.900 -0.126 0.000 1.292 234 G CA -0.846 44.190 45.100 -0.107 0.000 0.935 234 G HN 0.556 nan 8.290 nan 0.000 0.512 235 S N -1.062 114.547 115.700 -0.152 0.000 2.560 235 S HA 0.417 4.887 4.470 0.001 0.000 0.284 235 S C 0.571 175.123 174.600 -0.081 0.000 1.327 235 S CA -0.029 58.079 58.200 -0.154 0.000 1.055 235 S CB 1.330 64.442 63.200 -0.147 0.000 0.868 235 S HN 1.181 nan 8.310 nan 0.000 0.506 236 V N 2.588 122.466 119.914 -0.059 0.000 2.435 236 V HA 0.860 4.980 4.120 0.001 0.000 0.290 236 V C 0.615 176.702 176.094 -0.012 0.000 1.030 236 V CA 0.231 62.510 62.300 -0.035 0.000 0.881 236 V CB 0.669 32.474 31.823 -0.030 0.000 0.983 236 V HN 1.227 nan 8.190 nan 0.000 0.445 237 G N 2.877 111.670 108.800 -0.012 0.000 2.406 237 G HA2 0.498 4.458 3.960 0.001 0.000 0.680 237 G HA3 0.498 4.458 3.960 0.001 0.000 0.680 237 G C 0.461 175.361 174.900 -0.000 0.000 1.338 237 G CA -0.268 44.830 45.100 -0.003 0.000 0.941 237 G HN 1.881 nan 8.290 nan 0.000 0.633 238 G N -0.822 107.977 108.800 -0.001 0.000 2.175 238 G HA2 -0.224 3.737 3.960 0.001 0.000 0.265 238 G HA3 -0.224 3.737 3.960 0.001 0.000 0.265 238 G C 0.614 175.512 174.900 -0.004 0.000 0.979 238 G CA 1.837 46.938 45.100 0.001 0.000 0.663 238 G HN 0.902 nan 8.290 nan 0.000 0.533 239 R N -0.934 119.558 120.500 -0.012 0.000 2.944 239 R HA 0.471 4.811 4.340 0.001 0.000 0.233 239 R C 0.625 176.912 176.300 -0.022 0.000 1.346 239 R CA -0.549 55.540 56.100 -0.019 0.000 1.082 239 R CB 0.377 30.660 30.300 -0.028 0.000 1.434 239 R HN -0.032 nan 8.270 nan 0.000 0.510 240 D N 0.220 120.604 120.400 -0.028 0.000 2.219 240 D HA -0.086 4.554 4.640 0.001 0.000 0.205 240 D C -0.257 176.023 176.300 -0.034 0.000 0.970 240 D CA 1.600 55.582 54.000 -0.030 0.000 0.851 240 D CB 0.100 40.879 40.800 -0.035 0.000 0.943 240 D HN 0.281 nan 8.370 nan 0.000 0.488 241 D N -0.322 120.054 120.400 -0.040 0.000 2.863 241 D HA 0.169 4.809 4.640 0.001 0.000 0.245 241 D C -0.653 175.623 176.300 -0.040 0.000 1.211 241 D CA -0.500 53.475 54.000 -0.042 0.000 0.888 241 D CB 0.716 41.483 40.800 -0.055 0.000 1.483 241 D HN -0.279 nan 8.370 nan 0.000 0.533 242 N N 2.323 121.003 118.700 -0.034 0.000 2.365 242 N HA 0.124 4.864 4.740 0.001 0.000 0.257 242 N C -0.871 174.621 175.510 -0.029 0.000 1.287 242 N CA -0.165 52.867 53.050 -0.030 0.000 0.882 242 N CB 1.399 39.873 38.487 -0.022 0.000 1.250 242 N HN 0.250 nan 8.380 nan 0.000 0.507 243 T N 0.809 115.342 114.554 -0.035 0.000 2.786 243 T HA 0.432 4.783 4.350 0.001 0.000 0.283 243 T C -0.024 174.649 174.700 -0.045 0.000 0.992 243 T CA -0.353 61.727 62.100 -0.034 0.000 0.954 243 T CB 2.339 71.188 68.868 -0.032 0.000 0.934 243 T HN -0.256 nan 8.240 nan 0.000 0.440 244 V N 4.152 124.040 119.914 -0.043 0.000 2.448 244 V HA 0.663 4.784 4.120 0.001 0.000 0.295 244 V C -0.071 175.993 176.094 -0.051 0.000 1.025 244 V CA -0.756 61.511 62.300 -0.057 0.000 0.859 244 V CB 1.662 33.450 31.823 -0.059 0.000 0.988 244 V HN 0.756 nan 8.190 nan 0.000 0.431 245 K N 3.897 124.261 120.400 -0.061 0.000 2.535 245 K HA 0.480 4.800 4.320 0.001 0.000 0.251 245 K C -0.488 176.074 176.600 -0.065 0.000 0.942 245 K CA -0.682 55.574 56.287 -0.052 0.000 0.798 245 K CB 1.156 33.633 32.500 -0.038 0.000 1.267 245 K HN 0.601 nan 8.250 nan 0.000 0.434 246 N N 1.864 120.527 118.700 -0.063 0.000 2.688 246 N HA -0.132 4.609 4.740 0.001 0.000 0.261 246 N C -2.121 173.332 175.510 -0.095 0.000 1.116 246 N CA 0.607 53.617 53.050 -0.066 0.000 0.689 246 N CB -0.689 37.770 38.487 -0.046 0.000 0.882 246 N HN 0.240 nan 8.380 nan 0.000 0.554 247 V N 1.630 121.472 119.914 -0.121 0.000 2.540 247 V HA 0.637 4.758 4.120 0.001 0.000 0.302 247 V C 0.413 176.389 176.094 -0.197 0.000 1.035 247 V CA -0.398 61.801 62.300 -0.168 0.000 0.873 247 V CB 2.164 33.867 31.823 -0.200 0.000 0.992 247 V HN 0.390 nan 8.190 nan 0.000 0.428 248 T N 6.235 120.681 114.554 -0.181 0.000 2.847 248 T HA 0.639 4.989 4.350 0.001 0.000 0.291 248 T C -0.508 174.077 174.700 -0.191 0.000 0.998 248 T CA -0.100 61.891 62.100 -0.182 0.000 0.967 248 T CB 0.780 69.591 68.868 -0.096 0.000 0.954 248 T HN 0.397 nan 8.240 nan 0.000 0.441 249 I N 3.855 124.244 120.570 -0.301 0.000 2.382 249 I HA 0.527 4.697 4.170 0.001 0.000 0.285 249 I C 0.137 176.201 176.117 -0.087 0.000 1.007 249 I CA -0.375 60.800 61.300 -0.208 0.000 1.142 249 I CB 1.309 39.025 38.000 -0.474 0.000 1.289 249 I HN 0.678 nan 8.210 nan 0.000 0.453 250 S N 2.812 118.527 115.700 0.025 0.000 2.607 250 S HA 0.490 4.961 4.470 0.001 0.000 0.273 250 S C -0.833 173.791 174.600 0.039 0.000 1.148 250 S CA -0.850 57.364 58.200 0.022 0.000 0.833 250 S CB 2.003 65.194 63.200 -0.016 0.000 1.130 250 S HN 0.623 nan 8.310 nan 0.000 0.470 251 D N 0.259 120.676 120.400 0.028 0.000 2.697 251 D HA -0.091 4.549 4.640 0.001 0.000 0.238 251 D C -0.546 175.775 176.300 0.035 0.000 1.152 251 D CA 1.394 55.404 54.000 0.017 0.000 0.666 251 D CB -1.624 39.171 40.800 -0.008 0.000 1.037 251 D HN 0.552 nan 8.370 nan 0.000 0.423 252 S N -1.111 114.635 115.700 0.077 0.000 2.627 252 S HA 0.815 5.285 4.470 0.001 0.000 0.283 252 S C 0.022 174.685 174.600 0.106 0.000 1.127 252 S CA -0.581 57.693 58.200 0.124 0.000 0.863 252 S CB 2.515 65.881 63.200 0.276 0.000 1.121 252 S HN 0.272 nan 8.310 nan 0.000 0.479 253 T N -1.334 113.286 114.554 0.111 0.000 2.887 253 T HA 0.805 5.156 4.350 0.001 0.000 0.288 253 T C -1.096 173.658 174.700 0.089 0.000 1.021 253 T CA -0.707 61.442 62.100 0.082 0.000 1.000 253 T CB 1.207 70.112 68.868 0.062 0.000 1.034 253 T HN 0.317 nan 8.240 nan 0.000 0.467 254 V N 2.339 122.289 119.914 0.061 0.000 2.482 254 V HA 0.615 4.736 4.120 0.001 0.000 0.295 254 V C -0.405 175.712 176.094 0.038 0.000 1.026 254 V CA -0.685 61.645 62.300 0.050 0.000 0.856 254 V CB 1.569 33.414 31.823 0.037 0.000 1.001 254 V HN 1.125 nan 8.190 nan 0.000 0.424 255 S N 3.595 119.318 115.700 0.037 0.000 2.526 255 S HA 0.525 4.995 4.470 0.001 0.000 0.293 255 S C 0.118 174.733 174.600 0.025 0.000 1.092 255 S CA -0.753 57.464 58.200 0.029 0.000 0.980 255 S CB 1.433 64.650 63.200 0.029 0.000 1.048 255 S HN 0.831 nan 8.310 nan 0.000 0.483 256 N N 1.181 119.893 118.700 0.020 0.000 2.705 256 N HA -0.150 4.591 4.740 0.001 0.000 0.255 256 N C -0.850 174.674 175.510 0.023 0.000 1.008 256 N CA 0.808 53.868 53.050 0.016 0.000 0.742 256 N CB -1.210 37.285 38.487 0.013 0.000 0.906 256 N HN 0.467 nan 8.380 nan 0.000 0.541 257 S N -1.146 114.572 115.700 0.030 0.000 2.599 257 S HA 0.723 5.193 4.470 0.001 0.000 0.294 257 S C 1.272 175.898 174.600 0.044 0.000 1.094 257 S CA -0.224 58.006 58.200 0.050 0.000 0.931 257 S CB 2.129 65.360 63.200 0.051 0.000 1.093 257 S HN 0.345 nan 8.310 nan 0.000 0.488 258 A N 1.813 124.670 122.820 0.062 0.000 1.933 258 A HA 0.021 4.341 4.320 0.001 0.000 0.218 258 A C 0.629 178.224 177.584 0.019 0.000 1.175 258 A CA 1.121 53.158 52.037 0.001 0.000 0.628 258 A CB -0.308 18.637 19.000 -0.091 0.000 0.814 258 A HN 0.748 nan 8.150 nan 0.000 0.444 259 N N -2.643 116.088 118.700 0.051 0.000 2.262 259 N HA 0.413 5.154 4.740 0.001 0.000 0.295 259 N C 0.647 176.182 175.510 0.043 0.000 1.161 259 N CA 0.150 53.246 53.050 0.078 0.000 0.767 259 N CB 1.695 40.237 38.487 0.092 0.000 1.499 259 N HN 0.078 nan 8.380 nan 0.000 0.476 260 G N 0.209 109.024 108.800 0.026 0.000 2.655 260 G HA2 0.139 4.100 3.960 0.001 0.000 0.217 260 G HA3 0.139 4.100 3.960 0.001 0.000 0.217 260 G C -0.064 174.801 174.900 -0.058 0.000 1.279 260 G CA 0.448 45.541 45.100 -0.012 0.000 0.870 260 G HN 0.345 nan 8.290 nan 0.000 0.560 261 V N 0.550 120.374 119.914 -0.150 0.000 2.459 261 V HA 0.688 4.809 4.120 0.001 0.000 0.295 261 V C -0.214 175.714 176.094 -0.277 0.000 1.029 261 V CA -0.718 61.366 62.300 -0.360 0.000 0.874 261 V CB 1.541 32.913 31.823 -0.751 0.000 0.985 261 V HN 0.509 nan 8.190 nan 0.000 0.438 262 R N 4.405 124.781 120.500 -0.206 0.000 2.604 262 R HA 0.723 5.064 4.340 0.001 0.000 0.281 262 R C -1.986 174.260 176.300 -0.089 0.000 1.020 262 R CA -0.582 55.440 56.100 -0.130 0.000 0.899 262 R CB 1.801 32.060 30.300 -0.068 0.000 1.205 262 R HN 0.714 nan 8.270 nan 0.000 0.450 263 I N 3.822 124.336 120.570 -0.092 0.000 2.418 263 I HA 0.403 4.573 4.170 0.001 0.000 0.287 263 I C -0.690 175.383 176.117 -0.074 0.000 1.008 263 I CA -0.840 60.424 61.300 -0.061 0.000 1.104 263 I CB 2.132 40.108 38.000 -0.040 0.000 1.264 263 I HN 0.444 nan 8.210 nan 0.000 0.438 264 K N 4.452 124.782 120.400 -0.117 0.000 2.345 264 K HA 0.625 4.946 4.320 0.001 0.000 0.255 264 K C -0.590 175.948 176.600 -0.104 0.000 0.934 264 K CA -0.712 55.472 56.287 -0.173 0.000 0.801 264 K CB 2.562 34.754 32.500 -0.514 0.000 1.137 264 K HN 0.705 nan 8.250 nan 0.000 0.424 265 T N -0.572 113.983 114.554 0.002 0.000 2.908 265 T HA 0.574 4.925 4.350 0.001 0.000 0.290 265 T C 0.012 174.787 174.700 0.125 0.000 1.034 265 T CA -0.870 61.253 62.100 0.038 0.000 1.010 265 T CB 0.833 69.728 68.868 0.044 0.000 1.068 265 T HN 0.362 nan 8.240 nan 0.000 0.481 266 I N 2.564 123.200 120.570 0.109 0.000 2.395 266 I HA 0.233 4.403 4.170 0.001 0.000 0.289 266 I C -0.001 176.216 176.117 0.167 0.000 1.023 266 I CA -1.035 60.366 61.300 0.167 0.000 1.350 266 I CB 0.697 38.766 38.000 0.114 0.000 1.409 266 I HN 0.686 nan 8.210 nan 0.000 0.507 267 Y N 7.248 127.594 120.300 0.077 0.000 2.810 267 Y HA -0.127 4.424 4.550 0.001 0.000 0.332 267 Y C 1.125 177.043 175.900 0.031 0.000 1.243 267 Y CA 0.041 58.167 58.100 0.044 0.000 1.537 267 Y CB 0.089 38.569 38.460 0.032 0.000 1.265 267 Y HN 0.585 nan 8.280 nan 0.000 0.572 268 K N 1.730 121.810 120.400 -0.533 0.000 3.274 268 K HA -0.242 4.079 4.320 0.001 0.000 0.300 268 K C -0.281 176.204 176.600 -0.191 0.000 1.230 268 K CA 1.202 57.204 56.287 -0.474 0.000 0.884 268 K CB -0.634 31.486 32.500 -0.633 0.000 1.242 268 K HN 0.696 nan 8.250 nan 0.000 0.467 269 E N 0.238 120.379 120.200 -0.097 0.000 2.284 269 E HA 0.358 4.708 4.350 0.001 0.000 0.255 269 E C 0.456 177.032 176.600 -0.039 0.000 1.052 269 E CA -0.172 56.200 56.400 -0.048 0.000 0.904 269 E CB 1.494 31.187 29.700 -0.012 0.000 1.217 269 E HN 0.255 nan 8.360 nan 0.000 0.438 270 T N -2.665 111.873 114.554 -0.027 0.000 2.924 270 T HA 0.832 5.183 4.350 0.001 0.000 0.291 270 T C 0.272 174.964 174.700 -0.014 0.000 1.045 270 T CA -0.274 61.813 62.100 -0.022 0.000 1.015 270 T CB 2.033 70.887 68.868 -0.023 0.000 1.103 270 T HN 0.646 nan 8.240 nan 0.000 0.496 271 G N 0.232 109.026 108.800 -0.011 0.000 2.344 271 G HA2 0.437 4.398 3.960 0.001 0.000 0.282 271 G HA3 0.437 4.398 3.960 0.001 0.000 0.282 271 G C -2.309 172.589 174.900 -0.004 0.000 1.281 271 G CA -0.472 44.623 45.100 -0.010 0.000 0.877 271 G HN 0.916 nan 8.290 nan 0.000 0.494 272 D N -1.091 119.306 120.400 -0.004 0.000 2.931 272 D HA 0.524 5.164 4.640 0.001 0.000 0.215 272 D C -1.214 175.087 176.300 0.002 0.000 1.297 272 D CA -0.135 53.868 54.000 0.004 0.000 0.892 272 D CB 2.072 42.872 40.800 0.001 0.000 1.642 272 D HN 0.548 nan 8.370 nan 0.000 0.560 273 V N 2.896 122.820 119.914 0.016 0.000 2.407 273 V HA 0.780 4.900 4.120 0.001 0.000 0.291 273 V C -0.262 175.844 176.094 0.020 0.000 1.018 273 V CA -0.462 61.843 62.300 0.008 0.000 0.842 273 V CB 1.297 33.128 31.823 0.014 0.000 0.996 273 V HN 0.679 nan 8.190 nan 0.000 0.426 274 S N 2.517 118.217 115.700 -0.000 0.000 2.565 274 S HA 0.691 5.161 4.470 0.001 0.000 0.269 274 S C -0.454 174.135 174.600 -0.018 0.000 1.153 274 S CA -0.514 57.691 58.200 0.008 0.000 0.835 274 S CB 1.948 65.161 63.200 0.022 0.000 1.122 274 S HN 0.979 nan 8.310 nan 0.000 0.462 275 E N 0.368 120.560 120.200 -0.013 0.000 2.252 275 E HA -0.134 4.217 4.350 0.001 0.000 0.199 275 E C -1.097 175.465 176.600 -0.064 0.000 1.352 275 E CA 0.313 56.696 56.400 -0.029 0.000 0.682 275 E CB -1.105 28.581 29.700 -0.024 0.000 1.142 275 E HN 0.584 nan 8.360 nan 0.000 0.367 276 I N 1.816 122.337 120.570 -0.082 0.000 2.378 276 I HA 0.337 4.507 4.170 0.001 0.000 0.291 276 I C 0.521 176.559 176.117 -0.131 0.000 0.992 276 I CA -0.288 60.935 61.300 -0.129 0.000 1.154 276 I CB 1.698 39.632 38.000 -0.109 0.000 1.315 276 I HN 0.026 nan 8.210 nan 0.000 0.448 277 T N 6.259 120.696 114.554 -0.195 0.000 2.841 277 T HA 0.525 4.876 4.350 0.001 0.000 0.285 277 T C -0.946 173.599 174.700 -0.259 0.000 0.991 277 T CA -0.380 61.630 62.100 -0.150 0.000 0.966 277 T CB 0.968 69.771 68.868 -0.108 0.000 0.962 277 T HN 0.185 nan 8.240 nan 0.000 0.438 278 Y N 1.593 121.808 120.300 -0.142 0.000 2.328 278 Y HA 0.594 5.145 4.550 0.001 0.000 0.337 278 Y C 0.524 176.349 175.900 -0.125 0.000 0.966 278 Y CA -0.527 57.491 58.100 -0.136 0.000 1.136 278 Y CB 1.895 40.244 38.460 -0.185 0.000 1.170 278 Y HN 0.559 nan 8.280 nan 0.000 0.470 279 S N 3.626 119.343 115.700 0.029 0.000 2.571 279 S HA 0.420 4.891 4.470 0.001 0.000 0.284 279 S C -0.978 173.627 174.600 0.008 0.000 1.128 279 S CA -0.748 57.451 58.200 -0.001 0.000 0.970 279 S CB 0.340 63.528 63.200 -0.019 0.000 1.039 279 S HN 0.794 nan 8.310 nan 0.000 0.485 280 N N 2.358 121.056 118.700 -0.003 0.000 2.696 280 N HA -0.120 4.620 4.740 0.001 0.000 0.256 280 N C -1.024 174.498 175.510 0.020 0.000 1.031 280 N CA 0.777 53.828 53.050 0.002 0.000 0.730 280 N CB -1.096 37.392 38.487 0.001 0.000 0.894 280 N HN 0.550 nan 8.380 nan 0.000 0.544 281 I N 0.462 121.043 120.570 0.019 0.000 2.354 281 I HA 0.249 4.420 4.170 0.001 0.000 0.292 281 I C 0.742 176.867 176.117 0.014 0.000 0.989 281 I CA -0.233 61.088 61.300 0.035 0.000 1.188 281 I CB 1.635 39.665 38.000 0.050 0.000 1.342 281 I HN 0.182 nan 8.210 nan 0.000 0.457 282 Q N 6.518 126.333 119.800 0.025 0.000 2.322 282 Q HA 0.640 4.981 4.340 0.001 0.000 0.265 282 Q C -1.659 174.353 176.000 0.021 0.000 0.985 282 Q CA -0.628 55.185 55.803 0.017 0.000 0.849 282 Q CB 1.972 30.722 28.738 0.020 0.000 1.274 282 Q HN 0.585 nan 8.270 nan 0.000 0.449 283 L N 2.272 123.503 121.223 0.013 0.000 2.334 283 L HA 0.666 5.007 4.340 0.001 0.000 0.273 283 L C -0.564 176.315 176.870 0.016 0.000 1.013 283 L CA -0.781 54.068 54.840 0.015 0.000 0.816 283 L CB 1.993 44.057 42.059 0.009 0.000 1.278 283 L HN 0.687 nan 8.230 nan 0.000 0.431 284 S N -0.658 115.053 115.700 0.018 0.000 2.540 284 S HA 0.643 5.114 4.470 0.001 0.000 0.275 284 S C 0.306 174.914 174.600 0.013 0.000 1.123 284 S CA -0.252 57.957 58.200 0.015 0.000 0.907 284 S CB 1.765 64.975 63.200 0.016 0.000 1.081 284 S HN 1.089 nan 8.310 nan 0.000 0.476 285 G N 1.508 110.314 108.800 0.009 0.000 2.305 285 G HA2 -0.205 3.755 3.960 0.001 0.000 0.287 285 G HA3 -0.205 3.755 3.960 0.001 0.000 0.287 285 G C -0.021 174.881 174.900 0.003 0.000 1.036 285 G CA -0.076 45.027 45.100 0.005 0.000 0.887 285 G HN 0.717 nan 8.290 nan 0.000 0.505 286 I N 1.192 121.764 120.570 0.003 0.000 2.556 286 I HA 0.167 4.338 4.170 0.001 0.000 0.284 286 I C 1.873 177.979 176.117 -0.019 0.000 1.114 286 I CA 1.043 62.343 61.300 0.001 0.000 1.418 286 I CB 0.692 38.699 38.000 0.011 0.000 1.394 286 I HN 0.349 nan 8.210 nan 0.000 0.552 287 T N 0.012 114.546 114.554 -0.032 0.000 3.015 287 T HA 0.057 4.407 4.350 0.001 0.000 0.250 287 T C 0.965 175.590 174.700 -0.125 0.000 1.057 287 T CA 0.173 62.236 62.100 -0.061 0.000 1.066 287 T CB 0.558 69.398 68.868 -0.045 0.000 0.959 287 T HN 0.493 nan 8.240 nan 0.000 0.488 288 D N 0.115 120.420 120.400 -0.159 0.000 3.105 288 D HA 0.234 4.875 4.640 0.001 0.000 0.291 288 D C -0.838 175.131 176.300 -0.553 0.000 1.218 288 D CA 0.197 53.975 54.000 -0.370 0.000 1.029 288 D CB 0.633 41.242 40.800 -0.319 0.000 1.207 288 D HN 0.430 nan 8.370 nan 0.000 0.437 289 Y N -0.714 119.587 120.300 0.001 0.000 2.396 289 Y HA 0.448 4.999 4.550 0.001 0.000 0.332 289 Y C 1.088 176.998 175.900 0.017 0.000 1.034 289 Y CA -0.703 57.413 58.100 0.027 0.000 1.057 289 Y CB 2.479 40.977 38.460 0.063 0.000 1.220 289 Y HN -0.015 nan 8.280 nan 0.000 0.440 290 G N 3.123 112.032 108.800 0.182 0.000 2.484 290 G HA2 -0.071 3.890 3.960 0.001 0.000 0.215 290 G HA3 -0.071 3.890 3.960 0.001 0.000 0.215 290 G C 0.265 175.201 174.900 0.061 0.000 1.219 290 G CA 0.756 45.913 45.100 0.096 0.000 0.791 290 G HN 0.513 nan 8.290 nan 0.000 0.550 291 I N -0.230 120.397 120.570 0.095 0.000 2.466 291 I HA 0.507 4.677 4.170 0.001 0.000 0.289 291 I C -1.321 174.841 176.117 0.074 0.000 1.026 291 I CA -0.750 60.563 61.300 0.021 0.000 1.078 291 I CB 2.751 40.768 38.000 0.029 0.000 1.249 291 I HN -0.017 nan 8.210 nan 0.000 0.429 292 V N 8.236 128.131 119.914 -0.030 0.000 2.569 292 V HA 0.599 4.720 4.120 0.001 0.000 0.301 292 V C -1.190 174.836 176.094 -0.113 0.000 1.044 292 V CA -0.206 62.023 62.300 -0.119 0.000 0.874 292 V CB 1.990 33.603 31.823 -0.350 0.000 1.002 292 V HN 0.581 nan 8.190 nan 0.000 0.424 293 I N 7.217 127.729 120.570 -0.097 0.000 2.468 293 I HA 0.575 4.745 4.170 0.001 0.000 0.284 293 I C -0.610 175.458 176.117 -0.082 0.000 1.038 293 I CA -0.288 60.991 61.300 -0.034 0.000 1.083 293 I CB 1.822 39.883 38.000 0.100 0.000 1.223 293 I HN 0.824 nan 8.210 nan 0.000 0.443 294 E N 5.432 125.604 120.200 -0.047 0.000 2.343 294 E HA 0.405 4.756 4.350 0.001 0.000 0.278 294 E C -1.292 175.349 176.600 0.070 0.000 0.910 294 E CA -0.857 55.510 56.400 -0.054 0.000 0.757 294 E CB 1.897 31.547 29.700 -0.083 0.000 1.218 294 E HN 0.491 nan 8.360 nan 0.000 0.435 295 Q N 1.312 121.151 119.800 0.064 0.000 2.186 295 Q HA 0.077 4.417 4.340 0.001 0.000 0.241 295 Q C -0.545 175.554 176.000 0.166 0.000 0.849 295 Q CA -0.006 55.864 55.803 0.111 0.000 1.053 295 Q CB 0.370 29.155 28.738 0.078 0.000 1.146 295 Q HN 0.549 nan 8.270 nan 0.000 0.475 296 D N -1.207 119.296 120.400 0.171 0.000 2.623 296 D HA -0.007 4.633 4.640 0.001 0.000 0.252 296 D C -0.542 175.790 176.300 0.053 0.000 1.294 296 D CA -0.459 53.605 54.000 0.106 0.000 0.824 296 D CB -0.252 40.533 40.800 -0.026 0.000 1.070 296 D HN 0.000 nan 8.370 nan 0.000 0.487 297 Y N 1.391 121.734 120.300 0.072 0.000 2.319 297 Y HA 0.382 4.933 4.550 0.001 0.000 0.328 297 Y C 0.600 176.554 175.900 0.091 0.000 1.133 297 Y CA 0.068 58.205 58.100 0.061 0.000 1.265 297 Y CB 1.066 39.556 38.460 0.049 0.000 1.218 297 Y HN -0.011 nan 8.280 nan 0.000 0.508 298 E N 2.980 123.253 120.200 0.122 0.000 2.291 298 E HA 0.221 4.571 4.350 0.001 0.000 0.276 298 E C -0.957 175.702 176.600 0.099 0.000 0.896 298 E CA -0.584 55.894 56.400 0.130 0.000 0.774 298 E CB 0.689 30.446 29.700 0.095 0.000 1.227 298 E HN 0.735 nan 8.360 nan 0.000 0.413 299 N N 2.698 121.467 118.700 0.114 0.000 2.735 299 N HA -0.224 4.516 4.740 0.001 0.000 0.248 299 N C 0.547 176.125 175.510 0.113 0.000 1.083 299 N CA 1.498 54.603 53.050 0.092 0.000 0.703 299 N CB -1.431 37.092 38.487 0.061 0.000 1.005 299 N HN 0.978 nan 8.380 nan 0.000 0.550 300 G N -2.314 106.597 108.800 0.185 0.000 2.162 300 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 300 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 300 G C -0.056 175.024 174.900 0.300 0.000 0.976 300 G CA 0.676 45.928 45.100 0.253 0.000 0.655 300 G HN 0.679 nan 8.290 nan 0.000 0.533 301 S N 0.524 116.288 115.700 0.106 0.000 2.564 301 S HA 0.706 5.176 4.470 0.001 0.000 0.274 301 S C -2.993 171.249 174.600 -0.596 0.000 1.124 301 S CA -1.036 57.056 58.200 -0.181 0.000 0.869 301 S CB 3.201 66.359 63.200 -0.071 0.000 1.105 301 S HN 0.123 nan 8.310 nan 0.000 0.472 302 P HA 0.164 nan 4.420 nan 0.000 0.271 302 P C 0.739 177.848 177.300 -0.319 0.000 1.220 302 P CA -0.129 62.571 63.100 -0.666 0.000 0.768 302 P CB 0.324 31.785 31.700 -0.399 0.000 0.848 303 T N -0.658 113.733 114.554 -0.272 0.000 3.054 303 T HA 0.207 4.557 4.350 0.001 0.000 0.259 303 T C 1.399 175.995 174.700 -0.174 0.000 1.092 303 T CA 0.936 62.898 62.100 -0.230 0.000 1.121 303 T CB -0.686 67.974 68.868 -0.347 0.000 0.912 303 T HN 0.574 nan 8.240 nan 0.000 0.489 304 G N 0.493 109.217 108.800 -0.127 0.000 2.213 304 G HA2 -0.188 3.772 3.960 0.001 0.000 0.236 304 G HA3 -0.188 3.772 3.960 0.001 0.000 0.236 304 G C 0.240 175.105 174.900 -0.059 0.000 0.991 304 G CA 0.130 45.198 45.100 -0.053 0.000 0.629 304 G HN 0.754 nan 8.290 nan 0.000 0.517 305 T N 4.097 118.569 114.554 -0.137 0.000 2.809 305 T HA 0.612 4.962 4.350 0.001 0.000 0.296 305 T C -2.461 172.211 174.700 -0.047 0.000 1.015 305 T CA -0.815 61.218 62.100 -0.113 0.000 0.954 305 T CB 3.069 71.822 68.868 -0.193 0.000 0.950 305 T HN 0.220 nan 8.240 nan 0.000 0.450 306 P HA 0.448 nan 4.420 nan 0.000 0.278 306 P C -0.600 176.838 177.300 0.231 0.000 1.266 306 P CA -0.498 62.683 63.100 0.135 0.000 0.807 306 P CB 1.061 32.790 31.700 0.049 0.000 1.094 307 S N -1.385 114.436 115.700 0.200 0.000 2.811 307 S HA 0.613 5.083 4.470 0.001 0.000 0.311 307 S C 0.486 175.103 174.600 0.028 0.000 1.152 307 S CA -0.183 58.066 58.200 0.082 0.000 0.864 307 S CB 0.743 63.892 63.200 -0.085 0.000 1.226 307 S HN 0.540 nan 8.310 nan 0.000 0.541 308 T N -3.689 110.858 114.554 -0.011 0.000 3.091 308 T HA 0.366 4.716 4.350 0.001 0.000 0.277 308 T C 1.331 176.022 174.700 -0.015 0.000 0.996 308 T CA 0.279 62.373 62.100 -0.010 0.000 0.897 308 T CB -0.163 68.696 68.868 -0.015 0.000 1.109 308 T HN 0.854 nan 8.240 nan 0.000 0.534 309 G N 1.507 110.291 108.800 -0.027 0.000 2.813 309 G HA2 0.301 4.261 3.960 0.001 0.000 0.209 309 G HA3 0.301 4.261 3.960 0.001 0.000 0.209 309 G C 0.486 175.380 174.900 -0.011 0.000 1.150 309 G CA -0.038 45.046 45.100 -0.026 0.000 0.785 309 G HN 0.629 nan 8.290 nan 0.000 0.535 310 I N 1.880 122.452 120.570 0.004 0.000 2.555 310 I HA 0.239 4.410 4.170 0.001 0.000 0.275 310 I C -2.536 173.601 176.117 0.033 0.000 1.082 310 I CA -2.080 59.229 61.300 0.015 0.000 1.167 310 I CB 2.088 40.099 38.000 0.019 0.000 1.312 310 I HN -0.169 nan 8.210 nan 0.000 0.493 311 P HA 0.188 nan 4.420 nan 0.000 0.268 311 P C -0.440 176.913 177.300 0.087 0.000 1.205 311 P CA 0.222 63.354 63.100 0.053 0.000 0.771 311 P CB 0.748 32.472 31.700 0.040 0.000 0.858 312 I N 2.625 123.287 120.570 0.153 0.000 2.437 312 I HA 0.299 4.469 4.170 0.001 0.000 0.279 312 I C 0.414 176.760 176.117 0.382 0.000 1.028 312 I CA -0.208 61.230 61.300 0.231 0.000 1.142 312 I CB 1.231 39.414 38.000 0.305 0.000 1.266 312 I HN 0.322 nan 8.210 nan 0.000 0.461 313 T N 0.046 114.756 114.554 0.260 0.000 2.901 313 T HA 0.435 4.786 4.350 0.001 0.000 0.293 313 T C -0.116 174.701 174.700 0.194 0.000 1.084 313 T CA -0.660 61.613 62.100 0.288 0.000 1.008 313 T CB 1.958 70.924 68.868 0.162 0.000 1.170 313 T HN 0.530 nan 8.240 nan 0.000 0.509 314 D N -0.003 120.532 120.400 0.225 0.000 2.705 314 D HA -0.141 4.500 4.640 0.001 0.000 0.240 314 D C -0.714 175.605 176.300 0.031 0.000 1.137 314 D CA 0.425 54.501 54.000 0.126 0.000 0.677 314 D CB -1.315 39.528 40.800 0.071 0.000 1.049 314 D HN 0.581 nan 8.370 nan 0.000 0.427 315 V N 1.489 121.371 119.914 -0.054 0.000 2.370 315 V HA 0.485 4.605 4.120 0.001 0.000 0.283 315 V C 0.860 176.870 176.094 -0.140 0.000 1.023 315 V CA -0.297 61.835 62.300 -0.279 0.000 0.857 315 V CB 1.988 33.302 31.823 -0.849 0.000 0.985 315 V HN 0.266 nan 8.190 nan 0.000 0.443 316 T N 4.847 119.353 114.554 -0.079 0.000 2.770 316 T HA 0.548 4.898 4.350 0.001 0.000 0.283 316 T C -0.400 174.259 174.700 -0.069 0.000 0.988 316 T CA -0.306 61.778 62.100 -0.027 0.000 0.957 316 T CB 1.457 70.318 68.868 -0.012 0.000 0.930 316 T HN 0.335 nan 8.240 nan 0.000 0.443 317 V N 3.766 123.602 119.914 -0.130 0.000 2.378 317 V HA 0.480 4.601 4.120 0.001 0.000 0.288 317 V C -0.594 175.365 176.094 -0.225 0.000 1.016 317 V CA -0.716 61.416 62.300 -0.282 0.000 0.840 317 V CB 1.631 33.004 31.823 -0.749 0.000 0.994 317 V HN 0.832 nan 8.190 nan 0.000 0.431 318 D N 4.107 124.420 120.400 -0.145 0.000 2.363 318 D HA 0.536 5.177 4.640 0.001 0.000 0.258 318 D C 0.185 176.437 176.300 -0.081 0.000 1.259 318 D CA 0.493 54.436 54.000 -0.095 0.000 0.921 318 D CB 0.903 41.675 40.800 -0.046 0.000 1.201 318 D HN 0.957 nan 8.370 nan 0.000 0.524 319 G N 1.807 110.546 108.800 -0.102 0.000 2.894 319 G HA2 -0.041 3.919 3.960 0.001 0.000 0.263 319 G HA3 -0.041 3.919 3.960 0.001 0.000 0.263 319 G C -0.765 174.087 174.900 -0.080 0.000 1.013 319 G CA -0.255 44.804 45.100 -0.069 0.000 1.226 319 G HN 0.499 nan 8.290 nan 0.000 0.563 320 V N 2.601 122.449 119.914 -0.111 0.000 2.407 320 V HA 0.887 5.007 4.120 0.001 0.000 0.291 320 V C 0.584 176.642 176.094 -0.061 0.000 1.018 320 V CA 0.203 62.444 62.300 -0.100 0.000 0.842 320 V CB 1.602 33.321 31.823 -0.172 0.000 0.996 320 V HN 1.326 nan 8.190 nan 0.000 0.426 321 T N 1.076 115.612 114.554 -0.030 0.000 2.887 321 T HA 1.006 5.357 4.350 0.001 0.000 0.292 321 T C 0.013 174.712 174.700 -0.002 0.000 1.087 321 T CA -0.166 61.927 62.100 -0.012 0.000 1.009 321 T CB 2.279 71.144 68.868 -0.005 0.000 1.203 321 T HN 1.722 nan 8.240 nan 0.000 0.518 322 G N 0.454 109.257 108.800 0.005 0.000 2.315 322 G HA2 0.393 4.354 3.960 0.001 0.000 0.296 322 G HA3 0.393 4.354 3.960 0.001 0.000 0.296 322 G C -0.505 174.402 174.900 0.012 0.000 1.289 322 G CA -0.151 44.955 45.100 0.009 0.000 0.996 322 G HN 1.783 nan 8.290 nan 0.000 0.487 323 T N -1.620 112.941 114.554 0.011 0.000 2.855 323 T HA 0.762 5.113 4.350 0.001 0.000 0.281 323 T C -0.730 173.976 174.700 0.009 0.000 1.007 323 T CA -0.677 61.429 62.100 0.011 0.000 1.009 323 T CB 1.953 70.827 68.868 0.009 0.000 0.983 323 T HN 0.802 nan 8.240 nan 0.000 0.455 324 L N 2.228 123.456 121.223 0.008 0.000 2.342 324 L HA 0.554 4.895 4.340 0.001 0.000 0.271 324 L C 0.425 177.292 176.870 -0.006 0.000 1.008 324 L CA -0.670 54.171 54.840 0.001 0.000 0.818 324 L CB 1.803 43.865 42.059 0.005 0.000 1.296 324 L HN 0.699 nan 8.230 nan 0.000 0.427 325 E N 0.839 121.030 120.200 -0.016 0.000 2.391 325 E HA 0.033 4.384 4.350 0.001 0.000 0.255 325 E C 0.135 176.719 176.600 -0.027 0.000 1.187 325 E CA -0.272 56.116 56.400 -0.020 0.000 0.941 325 E CB 0.602 30.287 29.700 -0.025 0.000 1.010 325 E HN 0.467 nan 8.360 nan 0.000 0.458 326 D N 0.695 121.080 120.400 -0.025 0.000 2.158 326 D HA -0.152 4.489 4.640 0.001 0.000 0.197 326 D C 0.507 176.783 176.300 -0.040 0.000 0.995 326 D CA 1.309 55.293 54.000 -0.027 0.000 0.846 326 D CB 0.089 40.875 40.800 -0.024 0.000 0.941 326 D HN 0.330 nan 8.370 nan 0.000 0.456 327 D N -0.213 120.155 120.400 -0.055 0.000 2.340 327 D HA 0.193 4.834 4.640 0.001 0.000 0.217 327 D C 0.441 176.672 176.300 -0.115 0.000 1.081 327 D CA -0.012 53.942 54.000 -0.077 0.000 0.842 327 D CB 0.347 41.100 40.800 -0.079 0.000 0.934 327 D HN 0.043 nan 8.370 nan 0.000 0.511 328 A N 0.437 123.195 122.820 -0.102 0.000 2.322 328 A HA 0.468 4.789 4.320 0.001 0.000 0.269 328 A C 0.418 177.941 177.584 -0.102 0.000 1.094 328 A CA -0.038 51.917 52.037 -0.136 0.000 0.807 328 A CB 0.632 19.582 19.000 -0.084 0.000 1.047 328 A HN -0.047 nan 8.150 nan 0.000 0.487 329 T N 1.985 116.468 114.554 -0.118 0.000 2.794 329 T HA 0.263 4.614 4.350 0.001 0.000 0.280 329 T C 1.164 175.940 174.700 0.125 0.000 0.987 329 T CA -0.380 61.731 62.100 0.019 0.000 0.993 329 T CB 1.401 70.305 68.868 0.060 0.000 0.939 329 T HN 0.723 nan 8.240 nan 0.000 0.449 330 Q N 1.447 121.318 119.800 0.119 0.000 2.002 330 Q HA -0.017 4.324 4.340 0.001 0.000 0.204 330 Q C 0.238 176.359 176.000 0.201 0.000 0.988 330 Q CA 1.087 56.971 55.803 0.135 0.000 0.843 330 Q CB 0.125 28.932 28.738 0.115 0.000 0.908 330 Q HN 0.384 nan 8.270 nan 0.000 0.420 331 V N -0.221 119.835 119.914 0.236 0.000 2.686 331 V HA 0.279 4.399 4.120 0.001 0.000 0.306 331 V C -1.655 174.622 176.094 0.305 0.000 1.065 331 V CA -0.926 61.540 62.300 0.277 0.000 0.894 331 V CB 1.814 33.818 31.823 0.302 0.000 1.004 331 V HN 0.175 nan 8.190 nan 0.000 0.424 332 Y N 5.738 126.095 120.300 0.094 0.000 2.327 332 Y HA 0.733 5.283 4.550 0.001 0.000 0.325 332 Y C -1.013 174.874 175.900 -0.021 0.000 0.999 332 Y CA -1.418 56.688 58.100 0.009 0.000 1.195 332 Y CB 1.486 39.884 38.460 -0.103 0.000 1.132 332 Y HN 0.584 nan 8.280 nan 0.000 0.455 333 I N 7.788 128.214 120.570 -0.240 0.000 2.410 333 I HA 0.332 4.503 4.170 0.001 0.000 0.286 333 I C -1.269 174.609 176.117 -0.397 0.000 1.009 333 I CA -0.774 60.377 61.300 -0.248 0.000 1.111 333 I CB 1.775 39.731 38.000 -0.074 0.000 1.262 333 I HN 0.530 nan 8.210 nan 0.000 0.443 334 L N 7.824 128.770 121.223 -0.461 0.000 2.433 334 L HA 0.505 4.845 4.340 0.001 0.000 0.256 334 L C -0.795 175.978 176.870 -0.161 0.000 1.063 334 L CA 0.134 54.762 54.840 -0.353 0.000 0.922 334 L CB 0.456 42.226 42.059 -0.482 0.000 1.238 334 L HN 0.605 nan 8.230 nan 0.000 0.466 335 c N 2.044 120.570 118.600 -0.124 0.000 2.365 335 c HA 0.815 5.385 4.570 0.001 0.000 0.349 335 c C 1.308 175.364 174.090 -0.057 0.000 1.191 335 c CA -0.516 55.768 56.329 -0.075 0.000 2.114 335 c CB 1.039 43.475 42.510 -0.124 0.000 2.367 335 c HN 0.899 nan 8.230 nan 0.000 0.530 336 G N 0.553 109.339 108.800 -0.024 0.000 2.667 336 G HA2 0.262 4.223 3.960 0.001 0.000 0.250 336 G HA3 0.262 4.223 3.960 0.001 0.000 0.250 336 G C -0.463 174.411 174.900 -0.042 0.000 1.212 336 G CA 0.032 45.123 45.100 -0.014 0.000 0.874 336 G HN 0.807 nan 8.290 nan 0.000 0.561 337 D N -0.454 119.927 120.400 -0.032 0.000 2.348 337 D HA 0.386 5.027 4.640 0.001 0.000 0.259 337 D C 1.377 177.648 176.300 -0.049 0.000 1.296 337 D CA 1.406 55.379 54.000 -0.044 0.000 0.931 337 D CB -0.299 40.484 40.800 -0.028 0.000 1.067 337 D HN 0.868 nan 8.370 nan 0.000 0.503 338 G N 2.789 111.547 108.800 -0.071 0.000 2.176 338 G HA2 -0.307 3.654 3.960 0.001 0.000 0.253 338 G HA3 -0.307 3.654 3.960 0.001 0.000 0.253 338 G C 0.960 175.822 174.900 -0.063 0.000 0.979 338 G CA 0.615 45.673 45.100 -0.070 0.000 0.641 338 G HN 0.740 nan 8.290 nan 0.000 0.530 339 S N -1.779 113.886 115.700 -0.059 0.000 2.556 339 S HA 0.469 4.940 4.470 0.001 0.000 0.216 339 S C 0.646 175.238 174.600 -0.014 0.000 0.970 339 S CA 0.391 58.575 58.200 -0.027 0.000 0.912 339 S CB 0.253 63.449 63.200 -0.006 0.000 0.790 339 S HN 0.814 nan 8.310 nan 0.000 0.504 340 c N 2.731 121.273 118.600 -0.097 0.000 2.396 340 c HA 0.913 5.483 4.570 0.001 0.000 0.321 340 c C 0.136 174.030 174.090 -0.328 0.000 1.233 340 c CA -0.694 55.547 56.329 -0.148 0.000 1.440 340 c CB 0.612 42.917 42.510 -0.341 0.000 2.110 340 c HN 0.650 nan 8.230 nan 0.000 0.473 341 S N 0.688 116.280 115.700 -0.179 0.000 2.596 341 S HA 0.698 5.169 4.470 0.001 0.000 0.270 341 S C -1.004 173.631 174.600 0.059 0.000 1.155 341 S CA -0.376 57.722 58.200 -0.169 0.000 0.827 341 S CB 1.311 64.465 63.200 -0.077 0.000 1.130 341 S HN 0.948 nan 8.310 nan 0.000 0.467 342 D N -0.163 120.271 120.400 0.057 0.000 2.746 342 D HA -0.120 4.521 4.640 0.001 0.000 0.241 342 D C -1.462 175.089 176.300 0.418 0.000 1.140 342 D CA 0.947 55.054 54.000 0.178 0.000 0.707 342 D CB -1.259 39.627 40.800 0.144 0.000 1.034 342 D HN 0.491 nan 8.370 nan 0.000 0.423 343 W N 0.383 121.719 121.300 0.060 0.000 2.512 343 W HA 0.591 5.252 4.660 0.002 0.000 0.335 343 W C 0.429 177.027 176.519 0.131 0.000 1.088 343 W CA -0.760 56.654 57.345 0.115 0.000 1.236 343 W CB 1.307 30.861 29.460 0.156 0.000 1.307 343 W HN -0.087 nan 8.180 nan 0.000 0.567 344 T N 3.190 117.958 114.554 0.357 0.000 2.912 344 T HA 0.135 4.485 4.350 0.001 0.000 0.326 344 T C -1.136 173.743 174.700 0.298 0.000 1.080 344 T CA -0.400 61.859 62.100 0.265 0.000 1.000 344 T CB 0.491 69.451 68.868 0.152 0.000 1.008 344 T HN 0.317 nan 8.240 nan 0.000 0.473 345 W N 5.061 126.428 121.300 0.111 0.000 2.294 345 W HA 0.530 5.191 4.660 0.003 0.000 0.314 345 W C -0.156 176.399 176.519 0.059 0.000 1.044 345 W CA -0.576 56.822 57.345 0.087 0.000 1.284 345 W CB 1.003 30.540 29.460 0.128 0.000 1.231 345 W HN 0.690 nan 8.180 nan 0.000 0.419 346 S N 2.251 117.972 115.700 0.034 0.000 2.618 346 S HA 0.667 5.137 4.470 0.001 0.000 0.277 346 S C 0.303 174.874 174.600 -0.048 0.000 1.138 346 S CA -0.008 58.220 58.200 0.047 0.000 0.844 346 S CB 1.540 64.775 63.200 0.059 0.000 1.127 346 S HN 1.215 nan 8.310 nan 0.000 0.474 347 G N -0.075 108.724 108.800 -0.002 0.000 2.225 347 G HA2 -0.194 3.766 3.960 0.001 0.000 0.267 347 G HA3 -0.194 3.766 3.960 0.001 0.000 0.267 347 G C -0.051 174.817 174.900 -0.052 0.000 1.024 347 G CA 0.136 45.223 45.100 -0.022 0.000 0.784 347 G HN 1.363 nan 8.290 nan 0.000 0.507 348 V N 0.929 120.816 119.914 -0.046 0.000 2.372 348 V HA 0.465 4.586 4.120 0.001 0.000 0.261 348 V C 0.079 176.194 176.094 0.034 0.000 1.055 348 V CA 0.234 62.507 62.300 -0.045 0.000 0.930 348 V CB 1.507 33.312 31.823 -0.029 0.000 1.031 348 V HN 0.384 nan 8.190 nan 0.000 0.479 349 D N 5.482 125.891 120.400 0.015 0.000 2.363 349 D HA 0.395 5.036 4.640 0.001 0.000 0.258 349 D C -0.730 175.584 176.300 0.024 0.000 1.259 349 D CA -0.222 53.795 54.000 0.029 0.000 0.921 349 D CB 0.650 41.462 40.800 0.020 0.000 1.201 349 D HN 0.366 nan 8.370 nan 0.000 0.524 350 L N 1.680 122.925 121.223 0.037 0.000 2.325 350 L HA 0.611 4.951 4.340 0.001 0.000 0.278 350 L C 0.348 177.238 176.870 0.032 0.000 1.023 350 L CA -0.893 53.967 54.840 0.034 0.000 0.811 350 L CB 1.900 43.986 42.059 0.046 0.000 1.249 350 L HN 0.324 nan 8.230 nan 0.000 0.431 351 S N 0.856 116.571 115.700 0.024 0.000 2.482 351 S HA 0.934 5.405 4.470 0.001 0.000 0.303 351 S C -0.058 174.552 174.600 0.017 0.000 1.091 351 S CA -0.154 58.058 58.200 0.021 0.000 1.057 351 S CB 1.912 65.121 63.200 0.016 0.000 1.031 351 S HN 1.206 nan 8.310 nan 0.000 0.485 352 G N 0.931 109.740 108.800 0.015 0.000 2.712 352 G HA2 0.428 4.389 3.960 0.001 0.000 0.683 352 G HA3 0.428 4.389 3.960 0.001 0.000 0.683 352 G C 0.407 175.313 174.900 0.010 0.000 1.320 352 G CA -0.144 44.961 45.100 0.009 0.000 0.847 352 G HN 2.658 nan 8.290 nan 0.000 0.553 353 G N -0.748 108.052 108.800 0.000 0.000 2.693 353 G HA2 0.232 4.193 3.960 0.001 0.000 0.226 353 G HA3 0.232 4.193 3.960 0.001 0.000 0.226 353 G C -0.172 174.729 174.900 0.001 0.000 1.354 353 G CA 0.802 45.898 45.100 -0.006 0.000 0.873 353 G HN 1.421 nan 8.290 nan 0.000 0.562 354 K N -0.750 119.650 120.400 0.000 0.000 2.350 354 K HA 0.688 5.008 4.320 0.001 0.000 0.241 354 K C -0.536 176.082 176.600 0.029 0.000 0.994 354 K CA -0.686 55.604 56.287 0.006 0.000 0.839 354 K CB 1.968 34.460 32.500 -0.013 0.000 1.244 354 K HN 0.491 nan 8.250 nan 0.000 0.443 355 T N 0.823 115.396 114.554 0.031 0.000 2.799 355 T HA 0.118 4.468 4.350 0.001 0.000 0.286 355 T C -0.056 174.673 174.700 0.048 0.000 0.973 355 T CA -0.275 61.855 62.100 0.049 0.000 1.035 355 T CB 1.268 70.160 68.868 0.040 0.000 0.932 355 T HN 0.469 nan 8.240 nan 0.000 0.469 356 S N 1.747 117.493 115.700 0.078 0.000 2.549 356 S HA 0.125 4.595 4.470 0.001 0.000 0.279 356 S C 0.576 175.214 174.600 0.062 0.000 1.321 356 S CA -0.713 57.536 58.200 0.081 0.000 1.054 356 S CB 0.225 63.528 63.200 0.172 0.000 0.899 356 S HN 0.788 nan 8.310 nan 0.000 0.497 357 D N 2.705 123.130 120.400 0.042 0.000 2.501 357 D HA 0.201 4.842 4.640 0.001 0.000 0.226 357 D C 0.367 176.695 176.300 0.047 0.000 1.198 357 D CA -0.147 53.873 54.000 0.034 0.000 0.830 357 D CB 0.077 40.886 40.800 0.015 0.000 1.014 357 D HN 0.507 nan 8.370 nan 0.000 0.496 358 K N -0.361 120.093 120.400 0.091 0.000 2.413 358 K HA 0.239 4.560 4.320 0.001 0.000 0.204 358 K C -0.249 176.484 176.600 0.221 0.000 1.041 358 K CA -0.333 56.035 56.287 0.134 0.000 1.082 358 K CB 0.676 33.243 32.500 0.111 0.000 0.871 358 K HN 0.091 nan 8.250 nan 0.000 0.535 359 c N 2.347 121.047 118.600 0.167 0.000 2.676 359 c HA 0.175 4.746 4.570 0.001 0.000 0.416 359 c C 0.435 174.521 174.090 -0.006 0.000 1.299 359 c CA -0.176 56.197 56.329 0.073 0.000 2.048 359 c CB -0.233 42.290 42.510 0.023 0.000 2.713 359 c HN 0.380 nan 8.230 nan 0.000 0.624 360 E N 1.474 121.633 120.200 -0.069 0.000 2.292 360 E HA 0.247 4.597 4.350 0.001 0.000 0.272 360 E C -0.666 175.861 176.600 -0.120 0.000 0.881 360 E CA -0.623 55.733 56.400 -0.075 0.000 0.754 360 E CB 1.153 30.822 29.700 -0.053 0.000 1.201 360 E HN 0.667 nan 8.360 nan 0.000 0.425 361 N N 0.402 119.030 118.700 -0.119 0.000 2.714 361 N HA -0.154 4.587 4.740 0.001 0.000 0.252 361 N C -0.563 174.805 175.510 -0.237 0.000 1.014 361 N CA 0.489 53.447 53.050 -0.154 0.000 0.735 361 N CB -1.259 37.150 38.487 -0.130 0.000 0.924 361 N HN 0.175 nan 8.380 nan 0.000 0.540 362 V N 0.988 120.755 119.914 -0.244 0.000 2.529 362 V HA 0.112 4.233 4.120 0.001 0.000 0.292 362 V C -1.336 174.511 176.094 -0.412 0.000 1.028 362 V CA -0.803 61.290 62.300 -0.345 0.000 1.074 362 V CB 0.436 32.089 31.823 -0.283 0.000 0.958 362 V HN 0.122 nan 8.190 nan 0.000 0.481 363 P HA 0.124 nan 4.420 nan 0.000 0.266 363 P C 0.913 178.004 177.300 -0.349 0.000 1.195 363 P CA 0.134 62.884 63.100 -0.583 0.000 0.768 363 P CB 0.563 31.624 31.700 -1.065 0.000 0.838 364 S N 2.219 117.782 115.700 -0.229 0.000 2.387 364 S HA -0.150 4.321 4.470 0.001 0.000 0.230 364 S C 2.065 176.610 174.600 -0.092 0.000 1.035 364 S CA 1.779 59.897 58.200 -0.138 0.000 1.014 364 S CB -0.944 62.202 63.200 -0.090 0.000 0.836 364 S HN 0.785 nan 8.310 nan 0.000 0.466 365 G N 0.489 109.262 108.800 -0.044 0.000 2.625 365 G HA2 0.356 4.317 3.960 0.001 0.000 0.214 365 G HA3 0.356 4.317 3.960 0.001 0.000 0.214 365 G C 0.223 175.164 174.900 0.069 0.000 1.132 365 G CA 0.725 45.868 45.100 0.072 0.000 0.782 365 G HN 0.665 nan 8.290 nan 0.000 0.538 366 A N -1.184 121.540 122.820 -0.159 0.000 2.437 366 A HA 0.870 5.191 4.320 0.001 0.000 0.288 366 A C -0.482 176.710 177.584 -0.653 0.000 1.201 366 A CA -0.327 51.341 52.037 -0.615 0.000 0.795 366 A CB 1.737 20.309 19.000 -0.714 0.000 1.359 366 A HN 0.612 nan 8.150 nan 0.000 0.435 367 S N -1.735 113.375 115.700 -0.983 0.000 2.542 367 S HA 0.513 4.983 4.470 0.001 0.000 0.276 367 S C -0.670 173.729 174.600 -0.336 0.000 1.148 367 S CA -0.493 57.424 58.200 -0.472 0.000 0.886 367 S CB 0.552 63.614 63.200 -0.231 0.000 1.109 367 S HN 1.068 nan 8.310 nan 0.000 0.458 368 c N 0.000 118.506 118.600 -0.157 0.000 2.653 368 c HA 0.000 4.571 4.570 0.001 0.000 0.325 368 c CA 0.000 56.322 56.329 -0.012 0.000 1.963 368 c CB 0.000 42.520 42.510 0.017 0.000 2.134 368 c HN 0.000 nan 8.230 nan 0.000 0.568