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_F 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 0.000 174.568 174.600 -0.053 0.000 1.055 33 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 33 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 34 T N 2.210 116.722 114.554 -0.069 0.000 2.863 34 T HA 0.262 4.612 4.350 -0.001 0.000 0.299 34 T C 0.338 174.938 174.700 -0.166 0.000 0.973 34 T CA -0.206 61.830 62.100 -0.106 0.000 0.994 34 T CB -0.616 68.200 68.868 -0.086 0.000 0.961 34 T HN 0.670 nan 8.240 nan 0.000 0.552 35 c N 3.701 122.143 118.600 -0.264 0.000 2.307 35 c HA 0.558 5.128 4.570 -0.001 0.000 0.340 35 c C 1.051 174.716 174.090 -0.708 0.000 1.275 35 c CA -0.900 55.145 56.329 -0.473 0.000 1.811 35 c CB 0.003 42.169 42.510 -0.573 0.000 2.372 35 c HN 0.716 nan 8.230 nan 0.000 0.531 36 T N 3.737 117.958 114.554 -0.555 0.000 2.758 36 T HA 0.501 4.851 4.350 -0.001 0.000 0.285 36 T C -0.631 173.858 174.700 -0.351 0.000 0.981 36 T CA 0.088 61.934 62.100 -0.424 0.000 0.965 36 T CB 0.180 68.934 68.868 -0.191 0.000 0.927 36 T HN 0.458 nan 8.240 nan 0.000 0.448 37 F N 1.897 121.813 119.950 -0.055 0.000 2.444 37 F HA 0.342 4.869 4.527 -0.001 0.000 0.342 37 F C 1.664 177.432 175.800 -0.053 0.000 1.121 37 F CA -1.133 56.834 58.000 -0.055 0.000 0.997 37 F CB 1.856 40.816 39.000 -0.067 0.000 1.130 37 F HN 0.570 nan 8.300 nan 0.000 0.454 38 T N -2.324 112.318 114.554 0.146 0.000 3.054 38 T HA 0.181 4.531 4.350 -0.001 0.000 0.255 38 T C 0.203 174.925 174.700 0.036 0.000 1.035 38 T CA -0.037 62.100 62.100 0.062 0.000 0.941 38 T CB -0.077 68.813 68.868 0.036 0.000 1.026 38 T HN 0.476 nan 8.240 nan 0.000 0.533 39 S N -0.616 115.107 115.700 0.038 0.000 2.588 39 S HA 0.785 5.255 4.470 -0.001 0.000 0.275 39 S C 1.146 175.718 174.600 -0.046 0.000 1.130 39 S CA -0.406 57.786 58.200 -0.013 0.000 0.855 39 S CB 1.456 64.642 63.200 -0.022 0.000 1.116 39 S HN 0.179 nan 8.310 nan 0.000 0.472 40 A N 2.109 124.894 122.820 -0.058 0.000 1.933 40 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 40 A C 2.346 179.860 177.584 -0.117 0.000 1.175 40 A CA 2.181 54.173 52.037 -0.076 0.000 0.628 40 A CB -1.595 17.377 19.000 -0.048 0.000 0.814 40 A HN 1.588 nan 8.150 nan 0.000 0.444 41 S N -0.069 115.569 115.700 -0.104 0.000 2.368 41 S HA -0.222 4.247 4.470 -0.001 0.000 0.225 41 S C 1.729 176.218 174.600 -0.184 0.000 1.030 41 S CA 1.460 59.590 58.200 -0.117 0.000 0.999 41 S CB -0.553 62.597 63.200 -0.083 0.000 0.844 41 S HN 0.659 nan 8.310 nan 0.000 0.459 42 E N 1.704 121.779 120.200 -0.208 0.000 2.058 42 E HA -0.101 4.249 4.350 -0.001 0.000 0.194 42 E C 2.482 178.618 176.600 -0.773 0.000 0.997 42 E CA 1.118 57.311 56.400 -0.345 0.000 0.801 42 E CB -0.466 29.116 29.700 -0.197 0.000 0.746 42 E HN 0.704 nan 8.360 nan 0.000 0.450 43 A N 1.223 123.597 122.820 -0.743 0.000 1.877 43 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 43 A C 2.337 179.614 177.584 -0.512 0.000 1.186 43 A CA 2.238 53.751 52.037 -0.873 0.000 0.620 43 A CB -0.717 18.096 19.000 -0.312 0.000 0.822 43 A HN 0.363 nan 8.150 nan 0.000 0.443 44 S N -0.268 115.253 115.700 -0.299 0.000 2.406 44 S HA -0.135 4.334 4.470 -0.001 0.000 0.228 44 S C 1.629 176.123 174.600 -0.176 0.000 1.020 44 S CA 1.302 59.393 58.200 -0.181 0.000 0.965 44 S CB -0.399 62.732 63.200 -0.116 0.000 0.798 44 S HN 0.666 nan 8.310 nan 0.000 0.488 45 E N 1.181 121.249 120.200 -0.220 0.000 2.106 45 E HA 0.009 4.359 4.350 -0.001 0.000 0.192 45 E C 1.421 177.927 176.600 -0.156 0.000 0.984 45 E CA 1.354 57.656 56.400 -0.163 0.000 0.806 45 E CB -0.007 29.601 29.700 -0.154 0.000 0.750 45 E HN 0.581 nan 8.360 nan 0.000 0.458 46 S N -0.236 115.305 115.700 -0.266 0.000 2.578 46 S HA 0.170 4.640 4.470 -0.001 0.000 0.228 46 S C 1.536 176.148 174.600 0.021 0.000 1.022 46 S CA -0.425 57.702 58.200 -0.122 0.000 0.967 46 S CB 0.441 63.594 63.200 -0.077 0.000 0.914 46 S HN 0.179 nan 8.310 nan 0.000 0.515 47 I N 2.749 123.276 120.570 -0.072 0.000 2.264 47 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 47 I C 2.335 178.521 176.117 0.114 0.000 1.111 47 I CA 1.637 63.021 61.300 0.140 0.000 1.382 47 I CB -0.097 37.945 38.000 0.070 0.000 1.060 47 I HN 0.420 nan 8.210 nan 0.000 0.418 48 S N -0.313 115.419 115.700 0.054 0.000 2.474 48 S HA -0.118 4.351 4.470 -0.001 0.000 0.235 48 S C 1.733 176.364 174.600 0.052 0.000 0.997 48 S CA 0.966 59.195 58.200 0.048 0.000 0.949 48 S CB -0.666 62.551 63.200 0.029 0.000 0.766 48 S HN 0.628 nan 8.310 nan 0.000 0.517 49 S N -0.797 114.942 115.700 0.066 0.000 2.577 49 S HA 0.396 4.865 4.470 -0.001 0.000 0.219 49 S C 0.316 174.954 174.600 0.063 0.000 0.962 49 S CA -0.634 57.601 58.200 0.058 0.000 0.921 49 S CB -0.845 62.389 63.200 0.057 0.000 0.789 49 S HN 0.521 nan 8.310 nan 0.000 0.497 50 c N 1.851 120.497 118.600 0.077 0.000 2.455 50 c HA 0.741 5.311 4.570 -0.001 0.000 0.320 50 c C 1.580 175.687 174.090 0.028 0.000 1.226 50 c CA -0.384 55.976 56.329 0.051 0.000 1.569 50 c CB 1.525 44.080 42.510 0.075 0.000 2.200 50 c HN 0.590 nan 8.230 nan 0.000 0.491 51 S N -0.495 115.207 115.700 0.002 0.000 2.511 51 S HA 0.105 4.575 4.470 -0.001 0.000 0.214 51 S C -0.236 174.351 174.600 -0.020 0.000 0.997 51 S CA 0.387 58.585 58.200 -0.003 0.000 0.908 51 S CB -0.033 63.164 63.200 -0.005 0.000 0.803 51 S HN 0.815 nan 8.310 nan 0.000 0.504 52 D N 0.828 121.203 120.400 -0.043 0.000 2.602 52 D HA 0.489 5.128 4.640 -0.001 0.000 0.245 52 D C -1.560 174.672 176.300 -0.113 0.000 1.325 52 D CA -0.339 53.623 54.000 -0.064 0.000 0.952 52 D CB 1.983 42.746 40.800 -0.061 0.000 1.317 52 D HN 0.014 nan 8.370 nan 0.000 0.577 53 V N 3.598 123.441 119.914 -0.117 0.000 2.495 53 V HA 0.575 4.695 4.120 -0.001 0.000 0.298 53 V C -0.147 175.825 176.094 -0.204 0.000 1.031 53 V CA -0.771 61.412 62.300 -0.194 0.000 0.871 53 V CB 1.964 33.737 31.823 -0.085 0.000 0.988 53 V HN 0.416 nan 8.190 nan 0.000 0.432 54 V N 6.265 126.009 119.914 -0.284 0.000 2.448 54 V HA 0.469 4.588 4.120 -0.001 0.000 0.295 54 V C -0.355 175.619 176.094 -0.200 0.000 1.025 54 V CA -0.484 61.692 62.300 -0.207 0.000 0.859 54 V CB 1.798 33.523 31.823 -0.163 0.000 0.988 54 V HN 0.641 nan 8.190 nan 0.000 0.431 55 L N 4.072 125.189 121.223 -0.176 0.000 2.283 55 L HA 0.454 4.793 4.340 -0.001 0.000 0.281 55 L C 0.389 177.233 176.870 -0.042 0.000 1.033 55 L CA 0.041 54.806 54.840 -0.124 0.000 0.848 55 L CB 1.484 43.344 42.059 -0.331 0.000 1.226 55 L HN 0.610 nan 8.230 nan 0.000 0.429 56 S N 1.589 117.282 115.700 -0.010 0.000 2.415 56 S HA 0.207 4.677 4.470 -0.001 0.000 0.313 56 S C 0.643 175.254 174.600 0.019 0.000 1.067 56 S CA -0.411 57.792 58.200 0.005 0.000 1.099 56 S CB 0.214 63.408 63.200 -0.010 0.000 0.991 56 S HN 0.682 nan 8.310 nan 0.000 0.491 57 S N 3.301 119.021 115.700 0.033 0.000 3.559 57 S HA -0.178 4.292 4.470 -0.001 0.000 0.369 57 S C 0.325 174.923 174.600 -0.004 0.000 0.987 57 S CA 0.413 58.626 58.200 0.021 0.000 1.187 57 S CB -1.739 61.469 63.200 0.014 0.000 0.914 57 S HN 0.790 nan 8.310 nan 0.000 0.480 58 I N 1.554 122.118 120.570 -0.010 0.000 2.533 58 I HA 0.034 4.204 4.170 -0.001 0.000 0.284 58 I C 0.941 176.986 176.117 -0.120 0.000 1.109 58 I CA 0.566 61.838 61.300 -0.047 0.000 1.412 58 I CB 0.410 38.387 38.000 -0.038 0.000 1.396 58 I HN 0.264 nan 8.210 nan 0.000 0.543 59 E N 6.128 126.269 120.200 -0.099 0.000 1.993 59 E HA 0.240 4.590 4.350 -0.001 0.000 0.271 59 E C -0.788 175.744 176.600 -0.113 0.000 1.008 59 E CA -0.519 55.810 56.400 -0.118 0.000 0.814 59 E CB 1.127 30.793 29.700 -0.056 0.000 1.098 59 E HN 0.344 nan 8.360 nan 0.000 0.407 60 V N 5.119 124.920 119.914 -0.189 0.000 2.521 60 V HA 0.073 4.192 4.120 -0.001 0.000 0.286 60 V C -1.922 174.185 176.094 0.022 0.000 1.034 60 V CA -1.547 60.711 62.300 -0.071 0.000 1.045 60 V CB 0.166 31.981 31.823 -0.013 0.000 0.974 60 V HN 0.516 nan 8.190 nan 0.000 0.480 61 P HA 0.140 nan 4.420 nan 0.000 0.267 61 P C -0.136 177.180 177.300 0.027 0.000 1.200 61 P CA 0.028 63.130 63.100 0.004 0.000 0.772 61 P CB 0.420 32.098 31.700 -0.036 0.000 0.855 62 A N 2.983 125.816 122.820 0.021 0.000 2.565 62 A HA 0.365 4.685 4.320 -0.001 0.000 0.237 62 A C 1.561 179.000 177.584 -0.241 0.000 1.053 62 A CA 0.807 52.841 52.037 -0.005 0.000 0.755 62 A CB -1.443 17.558 19.000 0.002 0.000 0.980 62 A HN 0.912 nan 8.150 nan 0.000 0.506 63 G N 1.466 109.950 108.800 -0.527 0.000 2.148 63 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.254 63 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.254 63 G C -0.054 174.030 174.900 -1.360 0.000 0.981 63 G CA 0.689 44.902 45.100 -1.479 0.000 0.670 63 G HN 0.922 nan 8.290 nan 0.000 0.528 64 E N -0.120 119.774 120.200 -0.510 0.000 2.244 64 E HA 0.551 4.900 4.350 -0.001 0.000 0.266 64 E C -0.552 176.176 176.600 0.213 0.000 0.914 64 E CA -0.627 55.674 56.400 -0.164 0.000 0.794 64 E CB 1.529 31.177 29.700 -0.085 0.000 1.210 64 E HN 0.092 nan 8.360 nan 0.000 0.414 65 T N 1.828 116.506 114.554 0.205 0.000 2.837 65 T HA 0.191 4.541 4.350 -0.001 0.000 0.285 65 T C -0.250 174.497 174.700 0.078 0.000 0.984 65 T CA -0.626 61.578 62.100 0.173 0.000 1.049 65 T CB 0.471 69.398 68.868 0.098 0.000 0.947 65 T HN 0.180 nan 8.240 nan 0.000 0.472 66 L N 4.193 125.464 121.223 0.080 0.000 2.433 66 L HA 0.279 4.619 4.340 -0.001 0.000 0.284 66 L C -0.139 176.695 176.870 -0.061 0.000 1.120 66 L CA -0.170 54.683 54.840 0.021 0.000 0.879 66 L CB -0.360 41.744 42.059 0.074 0.000 1.232 66 L HN 0.455 nan 8.230 nan 0.000 0.454 67 D N 4.876 125.238 120.400 -0.063 0.000 2.456 67 D HA 0.176 4.815 4.640 -0.001 0.000 0.219 67 D C 0.360 176.611 176.300 -0.082 0.000 1.126 67 D CA -0.070 53.888 54.000 -0.070 0.000 0.890 67 D CB 0.519 41.296 40.800 -0.037 0.000 1.025 67 D HN 0.619 nan 8.370 nan 0.000 0.511 68 L N 2.557 123.712 121.223 -0.113 0.000 2.791 68 L HA 0.092 4.431 4.340 -0.001 0.000 0.239 68 L C 1.943 178.830 176.870 0.027 0.000 1.203 68 L CA -0.146 54.652 54.840 -0.071 0.000 1.002 68 L CB -0.065 41.899 42.059 -0.158 0.000 1.295 68 L HN 0.264 nan 8.230 nan 0.000 0.504 69 S N -2.045 113.676 115.700 0.035 0.000 2.481 69 S HA -0.081 4.388 4.470 -0.001 0.000 0.231 69 S C 1.055 175.705 174.600 0.084 0.000 0.996 69 S CA 0.563 58.817 58.200 0.091 0.000 0.942 69 S CB -0.084 63.167 63.200 0.085 0.000 0.768 69 S HN 0.350 nan 8.310 nan 0.000 0.520 70 D N 2.260 122.691 120.400 0.052 0.000 2.358 70 D HA 0.434 5.074 4.640 -0.001 0.000 0.224 70 D C 0.531 176.865 176.300 0.056 0.000 1.123 70 D CA 0.110 54.138 54.000 0.047 0.000 0.833 70 D CB 0.309 41.123 40.800 0.023 0.000 0.946 70 D HN 0.552 nan 8.370 nan 0.000 0.505 71 A N 0.831 123.698 122.820 0.079 0.000 2.561 71 A HA 0.377 4.697 4.320 -0.001 0.000 0.234 71 A C 0.763 178.391 177.584 0.073 0.000 1.055 71 A CA -0.099 51.990 52.037 0.086 0.000 0.756 71 A CB 0.289 19.359 19.000 0.117 0.000 0.986 71 A HN 0.237 nan 8.150 nan 0.000 0.505 72 A N 2.978 125.835 122.820 0.062 0.000 2.477 72 A HA 0.411 4.731 4.320 -0.001 0.000 0.246 72 A C 0.030 177.641 177.584 0.046 0.000 1.078 72 A CA -0.448 51.618 52.037 0.049 0.000 0.770 72 A CB -0.071 18.953 19.000 0.041 0.000 1.011 72 A HN 0.824 nan 8.150 nan 0.000 0.494 73 D N 1.326 121.751 120.400 0.042 0.000 2.493 73 D HA 0.346 4.985 4.640 -0.001 0.000 0.240 73 D C 1.342 177.659 176.300 0.028 0.000 1.142 73 D CA 2.036 56.059 54.000 0.039 0.000 0.872 73 D CB 0.496 41.318 40.800 0.037 0.000 1.173 73 D HN 1.128 nan 8.370 nan 0.000 0.467 74 G N 1.756 110.570 108.800 0.024 0.000 2.143 74 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.249 74 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.249 74 G C 0.462 175.364 174.900 0.004 0.000 0.981 74 G CA 0.529 45.636 45.100 0.012 0.000 0.665 74 G HN 0.734 nan 8.290 nan 0.000 0.528 75 S N -0.772 114.932 115.700 0.007 0.000 2.632 75 S HA 0.751 5.221 4.470 -0.001 0.000 0.267 75 S C 0.078 174.667 174.600 -0.018 0.000 1.276 75 S CA 0.289 58.489 58.200 0.000 0.000 0.998 75 S CB 2.062 65.272 63.200 0.017 0.000 0.953 75 S HN 0.515 nan 8.310 nan 0.000 0.547 76 T N 1.373 115.911 114.554 -0.025 0.000 2.797 76 T HA 0.581 4.930 4.350 -0.001 0.000 0.279 76 T C -0.504 174.172 174.700 -0.041 0.000 0.991 76 T CA -0.437 61.640 62.100 -0.039 0.000 0.979 76 T CB 0.345 69.191 68.868 -0.037 0.000 0.943 76 T HN 0.568 nan 8.240 nan 0.000 0.444 77 I N 2.628 123.172 120.570 -0.043 0.000 2.436 77 I HA 0.382 4.551 4.170 -0.001 0.000 0.289 77 I C -0.115 175.970 176.117 -0.053 0.000 1.010 77 I CA -0.619 60.646 61.300 -0.057 0.000 1.098 77 I CB 2.110 40.107 38.000 -0.004 0.000 1.266 77 I HN 0.486 nan 8.210 nan 0.000 0.434 78 T N 5.869 120.363 114.554 -0.099 0.000 2.812 78 T HA 0.509 4.858 4.350 -0.001 0.000 0.282 78 T C -0.531 174.121 174.700 -0.079 0.000 0.990 78 T CA -0.389 61.697 62.100 -0.022 0.000 0.960 78 T CB 0.738 69.598 68.868 -0.014 0.000 0.948 78 T HN 0.075 nan 8.240 nan 0.000 0.438 79 F N 2.397 122.379 119.950 0.053 0.000 2.410 79 F HA 0.395 4.922 4.527 -0.000 0.000 0.348 79 F C 1.157 176.977 175.800 0.032 0.000 1.106 79 F CA -0.470 57.563 58.000 0.055 0.000 1.163 79 F CB 0.829 39.878 39.000 0.082 0.000 1.129 79 F HN 0.452 nan 8.300 nan 0.000 0.516 80 E N 1.199 121.500 120.200 0.169 0.000 2.277 80 E HA 0.579 4.929 4.350 -0.001 0.000 0.266 80 E C 0.382 177.042 176.600 0.101 0.000 0.901 80 E CA -0.497 55.965 56.400 0.102 0.000 0.782 80 E CB 2.036 31.761 29.700 0.042 0.000 1.228 80 E HN 0.775 nan 8.360 nan 0.000 0.424 81 G N 1.552 110.397 108.800 0.075 0.000 2.564 81 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.273 81 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.273 81 G C -0.341 174.602 174.900 0.072 0.000 1.242 81 G CA -0.066 45.069 45.100 0.059 0.000 0.951 81 G HN 0.490 nan 8.290 nan 0.000 0.564 82 T N 1.367 115.954 114.554 0.055 0.000 2.758 82 T HA 0.604 4.953 4.350 -0.001 0.000 0.285 82 T C 0.215 174.938 174.700 0.039 0.000 0.981 82 T CA 0.307 62.440 62.100 0.055 0.000 0.965 82 T CB 1.387 70.280 68.868 0.042 0.000 0.927 82 T HN 0.702 nan 8.240 nan 0.000 0.448 83 T N 3.731 118.316 114.554 0.053 0.000 2.806 83 T HA 0.565 4.915 4.350 -0.001 0.000 0.290 83 T C 0.316 174.917 174.700 -0.166 0.000 0.966 83 T CA -0.605 61.471 62.100 -0.039 0.000 1.060 83 T CB 0.624 69.534 68.868 0.069 0.000 0.927 83 T HN 0.727 nan 8.240 nan 0.000 0.485 84 S N 2.095 117.556 115.700 -0.399 0.000 2.704 84 S HA 0.888 5.357 4.470 -0.001 0.000 0.296 84 S C -1.444 172.692 174.600 -0.774 0.000 1.138 84 S CA -0.955 57.039 58.200 -0.344 0.000 0.875 84 S CB 1.267 64.436 63.200 -0.051 0.000 1.151 84 S HN 0.438 nan 8.310 nan 0.000 0.500 85 F N -0.226 119.825 119.950 0.168 0.000 2.591 85 F HA 0.693 5.220 4.527 -0.001 0.000 0.309 85 F C 0.782 176.717 175.800 0.224 0.000 1.098 85 F CA -0.628 57.492 58.000 0.200 0.000 0.937 85 F CB 1.812 40.970 39.000 0.263 0.000 1.250 85 F HN 0.987 nan 8.300 nan 0.000 0.447 86 G N 0.337 109.339 108.800 0.336 0.000 2.539 86 G HA2 0.218 4.178 3.960 -0.001 0.000 0.258 86 G HA3 0.218 4.178 3.960 -0.001 0.000 0.258 86 G C -1.751 173.349 174.900 0.335 0.000 1.202 86 G CA -0.262 44.984 45.100 0.243 0.000 0.851 86 G HN 0.636 nan 8.290 nan 0.000 0.556 87 Y N 0.945 121.285 120.300 0.067 0.000 2.393 87 Y HA 0.502 5.051 4.550 -0.001 0.000 0.338 87 Y C 0.447 176.380 175.900 0.055 0.000 1.029 87 Y CA -0.020 58.053 58.100 -0.045 0.000 1.239 87 Y CB 0.673 38.949 38.460 -0.307 0.000 1.170 87 Y HN 0.440 nan 8.280 nan 0.000 0.515 88 K N 4.485 124.721 120.400 -0.274 0.000 2.542 88 K HA 0.253 4.573 4.320 -0.001 0.000 0.259 88 K C -1.427 175.210 176.600 0.061 0.000 0.932 88 K CA -0.698 55.477 56.287 -0.188 0.000 0.820 88 K CB 1.442 33.877 32.500 -0.109 0.000 1.345 88 K HN 0.674 nan 8.250 nan 0.000 0.432 89 E N 4.663 124.870 120.200 0.010 0.000 1.893 89 E HA 0.131 4.481 4.350 -0.001 0.000 0.269 89 E C -0.735 176.054 176.600 0.315 0.000 1.129 89 E CA -0.274 56.260 56.400 0.223 0.000 0.904 89 E CB 0.348 30.127 29.700 0.131 0.000 1.077 89 E HN 0.361 nan 8.360 nan 0.000 0.407 90 W N 1.833 123.151 121.300 0.030 0.000 3.003 90 W HA 0.374 5.034 4.660 -0.001 0.000 0.362 90 W C -0.302 176.182 176.519 -0.058 0.000 1.213 90 W CA -1.041 56.296 57.345 -0.013 0.000 1.157 90 W CB 0.254 29.702 29.460 -0.019 0.000 1.493 90 W HN 0.025 nan 8.180 nan 0.000 0.589 91 K N 1.015 121.267 120.400 -0.246 0.000 2.400 91 K HA 0.305 4.625 4.320 -0.001 0.000 0.194 91 K C 1.130 177.223 176.600 -0.846 0.000 1.033 91 K CA 0.914 56.935 56.287 -0.443 0.000 1.021 91 K CB 0.221 32.618 32.500 -0.172 0.000 0.808 91 K HN 0.818 nan 8.250 nan 0.000 0.505 92 G N 2.584 110.319 108.800 -1.774 0.000 2.642 92 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.231 92 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.231 92 G C -2.763 171.568 174.900 -0.949 0.000 1.338 92 G CA -0.756 43.310 45.100 -1.724 0.000 0.883 92 G HN 0.048 nan 8.290 nan 0.000 0.570 93 P HA 0.441 nan 4.420 nan 0.000 0.276 93 P C 1.170 178.104 177.300 -0.609 0.000 1.244 93 P CA -0.570 61.971 63.100 -0.931 0.000 0.801 93 P CB 0.721 31.574 31.700 -1.412 0.000 1.006 94 L N 0.302 121.167 121.223 -0.597 0.000 2.179 94 L HA 0.149 4.488 4.340 -0.001 0.000 0.208 94 L C 0.980 177.689 176.870 -0.268 0.000 1.096 94 L CA 1.085 55.669 54.840 -0.426 0.000 0.779 94 L CB -0.248 41.246 42.059 -0.942 0.000 0.922 94 L HN 0.304 nan 8.230 nan 0.000 0.443 95 I N -0.553 119.769 120.570 -0.413 0.000 2.569 95 I HA 0.311 4.481 4.170 -0.001 0.000 0.290 95 I C -0.397 175.542 176.117 -0.297 0.000 1.088 95 I CA -0.464 60.662 61.300 -0.290 0.000 1.047 95 I CB 2.517 40.335 38.000 -0.304 0.000 1.237 95 I HN -0.052 nan 8.210 nan 0.000 0.421 96 R N 5.928 126.274 120.500 -0.257 0.000 2.480 96 R HA 0.622 4.961 4.340 -0.001 0.000 0.306 96 R C -1.753 174.452 176.300 -0.158 0.000 0.958 96 R CA -0.382 55.639 56.100 -0.131 0.000 0.861 96 R CB 1.269 31.527 30.300 -0.069 0.000 1.171 96 R HN 0.381 nan 8.270 nan 0.000 0.445 97 F N 1.395 121.443 119.950 0.163 0.000 2.411 97 F HA 0.764 5.291 4.527 -0.001 0.000 0.324 97 F C 1.029 176.945 175.800 0.194 0.000 1.086 97 F CA -0.084 58.050 58.000 0.224 0.000 1.028 97 F CB 2.307 41.533 39.000 0.377 0.000 1.284 97 F HN 0.674 nan 8.300 nan 0.000 0.501 98 G N -0.402 108.646 108.800 0.414 0.000 2.596 98 G HA2 0.549 4.508 3.960 -0.001 0.000 0.296 98 G HA3 0.549 4.508 3.960 -0.001 0.000 0.296 98 G C -1.040 173.998 174.900 0.230 0.000 1.513 98 G CA -0.055 45.209 45.100 0.274 0.000 0.851 98 G HN 1.178 nan 8.290 nan 0.000 0.548 99 G N -0.136 108.773 108.800 0.182 0.000 2.347 99 G HA2 0.436 4.395 3.960 -0.001 0.000 0.341 99 G HA3 0.436 4.395 3.960 -0.001 0.000 0.341 99 G C -1.426 173.548 174.900 0.123 0.000 1.287 99 G CA -0.832 44.351 45.100 0.138 0.000 0.984 99 G HN 0.707 nan 8.290 nan 0.000 0.526 100 K N 0.264 120.719 120.400 0.092 0.000 2.371 100 K HA 0.555 4.874 4.320 -0.001 0.000 0.251 100 K C -0.810 175.826 176.600 0.060 0.000 0.934 100 K CA -0.716 55.617 56.287 0.078 0.000 0.798 100 K CB 1.893 34.431 32.500 0.064 0.000 1.204 100 K HN 0.567 nan 8.250 nan 0.000 0.427 101 D N 1.576 122.011 120.400 0.058 0.000 2.723 101 D HA -0.186 4.454 4.640 -0.001 0.000 0.236 101 D C -0.437 175.872 176.300 0.015 0.000 1.138 101 D CA 0.986 55.008 54.000 0.037 0.000 0.676 101 D CB -1.082 39.736 40.800 0.029 0.000 1.069 101 D HN 0.366 nan 8.370 nan 0.000 0.430 102 L N -0.175 121.049 121.223 0.002 0.000 2.399 102 L HA 0.411 4.750 4.340 -0.001 0.000 0.266 102 L C 1.017 177.816 176.870 -0.119 0.000 1.114 102 L CA -0.123 54.683 54.840 -0.056 0.000 0.804 102 L CB 1.306 43.318 42.059 -0.080 0.000 1.146 102 L HN -0.191 nan 8.230 nan 0.000 0.451 103 T N 1.817 116.293 114.554 -0.130 0.000 2.815 103 T HA 0.501 4.851 4.350 -0.001 0.000 0.289 103 T C -0.392 174.191 174.700 -0.195 0.000 1.000 103 T CA -0.375 61.639 62.100 -0.143 0.000 0.958 103 T CB 1.571 70.398 68.868 -0.069 0.000 0.944 103 T HN 0.210 nan 8.240 nan 0.000 0.442 104 V N 3.202 122.927 119.914 -0.315 0.000 2.495 104 V HA 0.831 4.950 4.120 -0.001 0.000 0.298 104 V C 0.262 176.346 176.094 -0.015 0.000 1.031 104 V CA -0.499 61.664 62.300 -0.229 0.000 0.871 104 V CB 1.908 33.366 31.823 -0.609 0.000 0.988 104 V HN 0.932 nan 8.190 nan 0.000 0.432 105 T N 4.571 119.186 114.554 0.102 0.000 2.754 105 T HA 0.663 5.012 4.350 -0.001 0.000 0.296 105 T C -1.556 173.266 174.700 0.203 0.000 1.205 105 T CA -0.644 61.528 62.100 0.121 0.000 1.009 105 T CB 1.715 70.621 68.868 0.063 0.000 1.368 105 T HN 0.453 nan 8.240 nan 0.000 0.509 106 M N 2.090 121.774 119.600 0.140 0.000 2.393 106 M HA 0.630 5.109 4.480 -0.001 0.000 0.316 106 M C 0.171 176.528 176.300 0.096 0.000 1.087 106 M CA -0.819 54.570 55.300 0.148 0.000 0.937 106 M CB 1.170 33.821 32.600 0.086 0.000 1.668 106 M HN 0.779 nan 8.290 nan 0.000 0.438 107 A N 1.480 124.357 122.820 0.095 0.000 2.346 107 A HA 0.241 4.561 4.320 -0.001 0.000 0.252 107 A C -0.107 177.508 177.584 0.052 0.000 1.089 107 A CA -0.205 51.868 52.037 0.059 0.000 0.797 107 A CB 0.076 19.106 19.000 0.050 0.000 1.047 107 A HN 0.799 nan 8.150 nan 0.000 0.494 108 D N -0.142 120.281 120.400 0.038 0.000 2.533 108 D HA 0.355 4.994 4.640 -0.001 0.000 0.236 108 D C 1.417 177.738 176.300 0.035 0.000 1.137 108 D CA 2.128 56.148 54.000 0.033 0.000 0.867 108 D CB 0.225 41.040 40.800 0.025 0.000 1.170 108 D HN 1.200 nan 8.370 nan 0.000 0.474 109 G N 2.147 110.968 108.800 0.035 0.000 2.205 109 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.261 109 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.261 109 G C 0.536 175.461 174.900 0.042 0.000 0.980 109 G CA 0.452 45.573 45.100 0.035 0.000 0.632 109 G HN 0.916 nan 8.290 nan 0.000 0.533 110 A N -0.779 122.073 122.820 0.053 0.000 2.386 110 A HA 0.794 5.113 4.320 -0.001 0.000 0.248 110 A C 0.283 177.899 177.584 0.053 0.000 1.082 110 A CA 0.616 52.694 52.037 0.069 0.000 0.789 110 A CB 1.516 20.578 19.000 0.104 0.000 1.025 110 A HN 1.741 nan 8.150 nan 0.000 0.490 111 V N 2.228 122.176 119.914 0.058 0.000 3.048 111 V HA 0.525 4.645 4.120 -0.001 0.000 0.303 111 V C -1.292 174.839 176.094 0.061 0.000 1.214 111 V CA -0.638 61.688 62.300 0.044 0.000 0.984 111 V CB 2.020 33.874 31.823 0.051 0.000 1.054 111 V HN 0.746 nan 8.190 nan 0.000 0.430 112 I N 4.516 125.127 120.570 0.069 0.000 2.328 112 I HA 0.440 4.610 4.170 -0.001 0.000 0.287 112 I C -1.077 175.225 176.117 0.308 0.000 1.012 112 I CA -0.271 61.142 61.300 0.188 0.000 1.195 112 I CB 1.509 39.596 38.000 0.146 0.000 1.350 112 I HN 0.555 nan 8.210 nan 0.000 0.464 113 D N 4.919 125.525 120.400 0.343 0.000 2.441 113 D HA 0.296 4.936 4.640 -0.001 0.000 0.231 113 D C 1.002 177.569 176.300 0.445 0.000 1.073 113 D CA -0.424 53.742 54.000 0.277 0.000 0.850 113 D CB 1.885 42.788 40.800 0.171 0.000 1.062 113 D HN 0.634 nan 8.370 nan 0.000 0.524 114 G N 2.746 111.731 108.800 0.308 0.000 2.572 114 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.216 114 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.216 114 G C 0.718 175.785 174.900 0.279 0.000 1.133 114 G CA 0.233 45.512 45.100 0.299 0.000 0.791 114 G HN 0.683 nan 8.290 nan 0.000 0.538 115 D N -0.451 120.035 120.400 0.143 0.000 2.692 115 D HA -0.143 4.497 4.640 -0.001 0.000 0.233 115 D C 1.657 177.939 176.300 -0.029 0.000 1.172 115 D CA 0.969 54.996 54.000 0.045 0.000 0.636 115 D CB -1.236 39.627 40.800 0.106 0.000 1.028 115 D HN 0.263 nan 8.370 nan 0.000 0.419 116 G N -0.053 108.570 108.800 -0.294 0.000 2.479 116 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.220 116 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.220 116 G C 1.636 175.732 174.900 -1.340 0.000 1.115 116 G CA 1.217 45.946 45.100 -0.619 0.000 0.757 116 G HN 0.673 nan 8.290 nan 0.000 0.560 117 S N 0.612 115.475 115.700 -1.396 0.000 2.442 117 S HA -0.102 4.367 4.470 -0.001 0.000 0.236 117 S C 2.187 176.601 174.600 -0.309 0.000 1.007 117 S CA 0.999 58.717 58.200 -0.803 0.000 0.965 117 S CB -0.315 62.694 63.200 -0.319 0.000 0.773 117 S HN 0.510 nan 8.310 nan 0.000 0.504 118 R N -0.034 120.285 120.500 -0.301 0.000 2.105 118 R HA 0.001 4.341 4.340 -0.001 0.000 0.239 118 R C 1.983 178.154 176.300 -0.215 0.000 1.135 118 R CA 1.830 57.697 56.100 -0.388 0.000 0.967 118 R CB -0.252 29.640 30.300 -0.681 0.000 0.861 118 R HN 0.596 nan 8.270 nan 0.000 0.442 119 W N -0.665 120.656 121.300 0.035 0.000 2.630 119 W HA 0.058 4.717 4.660 -0.001 0.000 0.271 119 W C 0.064 176.700 176.519 0.195 0.000 1.244 119 W CA -0.805 56.643 57.345 0.172 0.000 1.353 119 W CB -0.181 29.361 29.460 0.137 0.000 1.080 119 W HN 0.012 nan 8.180 nan 0.000 0.594 120 W N 3.580 125.072 121.300 0.321 0.000 2.343 120 W HA 0.012 4.672 4.660 -0.001 0.000 0.337 120 W C 0.717 177.313 176.519 0.128 0.000 1.320 120 W CA 0.280 57.737 57.345 0.186 0.000 1.290 120 W CB -0.290 29.250 29.460 0.133 0.000 1.206 120 W HN 0.130 nan 8.180 nan 0.000 0.565 121 D N -1.304 119.286 120.400 0.318 0.000 2.704 121 D HA 0.031 4.670 4.640 -0.001 0.000 0.291 121 D C 0.440 176.794 176.300 0.090 0.000 1.610 121 D CA -0.104 54.003 54.000 0.179 0.000 0.807 121 D CB -0.294 40.605 40.800 0.164 0.000 1.233 121 D HN 0.182 nan 8.370 nan 0.000 0.445 122 S N -0.512 115.227 115.700 0.065 0.000 2.929 122 S HA -0.238 4.232 4.470 -0.001 0.000 0.271 122 S C 1.065 175.537 174.600 -0.213 0.000 1.295 122 S CA 1.537 59.704 58.200 -0.055 0.000 1.277 122 S CB -1.170 62.000 63.200 -0.051 0.000 1.557 122 S HN 0.550 nan 8.310 nan 0.000 0.666 123 K N 0.499 120.843 120.400 -0.093 0.000 2.380 123 K HA 0.390 4.710 4.320 -0.001 0.000 0.198 123 K C 1.661 178.284 176.600 0.038 0.000 1.070 123 K CA 0.379 56.593 56.287 -0.123 0.000 1.040 123 K CB 0.517 33.004 32.500 -0.022 0.000 0.903 123 K HN 0.436 nan 8.250 nan 0.000 0.549 124 G N 1.846 110.734 108.800 0.146 0.000 2.672 124 G HA2 -0.456 3.504 3.960 -0.001 0.000 0.324 124 G HA3 -0.456 3.504 3.960 -0.001 0.000 0.324 124 G C 1.022 176.007 174.900 0.142 0.000 1.286 124 G CA 1.526 46.747 45.100 0.202 0.000 1.004 124 G HN 0.334 nan 8.290 nan 0.000 0.548 125 T N -1.561 113.069 114.554 0.126 0.000 3.148 125 T HA 0.141 4.490 4.350 -0.001 0.000 0.253 125 T C 1.551 176.300 174.700 0.082 0.000 1.134 125 T CA 1.485 63.631 62.100 0.076 0.000 1.051 125 T CB -0.018 68.877 68.868 0.045 0.000 0.959 125 T HN 0.421 nan 8.240 nan 0.000 0.525 126 N N 1.167 119.931 118.700 0.107 0.000 2.299 126 N HA 0.356 5.096 4.740 -0.001 0.000 0.187 126 N C 0.815 176.362 175.510 0.062 0.000 1.099 126 N CA 0.456 53.558 53.050 0.085 0.000 0.867 126 N CB 1.128 39.679 38.487 0.107 0.000 0.974 126 N HN 0.682 nan 8.380 nan 0.000 0.477 127 G N -1.872 106.965 108.800 0.061 0.000 2.427 127 G HA2 0.452 4.412 3.960 -0.001 0.000 0.306 127 G HA3 0.452 4.412 3.960 -0.001 0.000 0.306 127 G C -0.023 174.917 174.900 0.067 0.000 1.280 127 G CA 0.108 45.240 45.100 0.053 0.000 0.837 127 G HN 0.308 nan 8.290 nan 0.000 0.482 128 G N -0.351 108.487 108.800 0.065 0.000 2.547 128 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.271 128 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.271 128 G C 0.282 175.247 174.900 0.108 0.000 1.209 128 G CA 0.643 45.793 45.100 0.084 0.000 0.959 128 G HN 0.982 nan 8.290 nan 0.000 0.563 129 K N 0.689 121.179 120.400 0.150 0.000 2.319 129 K HA 0.425 4.745 4.320 -0.001 0.000 0.265 129 K C 0.436 177.138 176.600 0.170 0.000 1.000 129 K CA 0.459 56.856 56.287 0.184 0.000 0.943 129 K CB 0.276 32.944 32.500 0.280 0.000 0.950 129 K HN 0.481 nan 8.250 nan 0.000 0.485 130 T N 3.306 117.953 114.554 0.155 0.000 2.870 130 T HA 0.096 4.445 4.350 -0.001 0.000 0.300 130 T C -0.178 174.588 174.700 0.110 0.000 0.989 130 T CA -0.065 62.099 62.100 0.107 0.000 1.139 130 T CB 0.201 69.129 68.868 0.100 0.000 0.920 130 T HN 0.314 nan 8.240 nan 0.000 0.537 131 K N 4.557 124.934 120.400 -0.038 0.000 2.345 131 K HA 0.414 4.734 4.320 -0.001 0.000 0.255 131 K C -2.703 173.626 176.600 -0.451 0.000 0.934 131 K CA -2.149 53.968 56.287 -0.283 0.000 0.801 131 K CB 2.028 34.430 32.500 -0.162 0.000 1.137 131 K HN 0.313 nan 8.250 nan 0.000 0.424 132 P HA 0.104 nan 4.420 nan 0.000 0.280 132 P C -0.852 176.088 177.300 -0.600 0.000 1.244 132 P CA -0.526 62.087 63.100 -0.812 0.000 0.784 132 P CB 0.709 31.745 31.700 -1.107 0.000 0.913 133 K N 2.322 122.424 120.400 -0.497 0.000 2.380 133 K HA 0.083 4.402 4.320 -0.001 0.000 0.267 133 K C 0.662 177.043 176.600 -0.364 0.000 0.990 133 K CA -0.021 56.080 56.287 -0.310 0.000 0.946 133 K CB -0.099 32.285 32.500 -0.192 0.000 0.937 133 K HN 0.450 nan 8.250 nan 0.000 0.491 134 F N 0.995 120.730 119.950 -0.359 0.000 2.231 134 F HA 0.221 4.747 4.527 -0.001 0.000 0.267 134 F C 0.714 176.339 175.800 -0.291 0.000 1.108 134 F CA 0.419 58.195 58.000 -0.373 0.000 1.098 134 F CB 0.272 39.106 39.000 -0.276 0.000 1.088 134 F HN 0.412 nan 8.300 nan 0.000 0.541 135 M N 0.835 120.385 119.600 -0.083 0.000 2.181 135 M HA 0.301 4.781 4.480 -0.001 0.000 0.323 135 M C -2.102 174.315 176.300 0.195 0.000 1.004 135 M CA -0.726 54.536 55.300 -0.063 0.000 0.941 135 M CB 0.983 33.632 32.600 0.082 0.000 1.579 135 M HN 0.075 nan 8.290 nan 0.000 0.427 136 Y N 5.849 126.078 120.300 -0.117 0.000 2.367 136 Y HA 0.399 4.949 4.550 -0.001 0.000 0.342 136 Y C -0.072 175.852 175.900 0.040 0.000 0.979 136 Y CA -1.010 56.933 58.100 -0.261 0.000 1.161 136 Y CB 0.713 38.809 38.460 -0.607 0.000 1.155 136 Y HN 0.582 nan 8.280 nan 0.000 0.503 137 I N 5.589 126.302 120.570 0.239 0.000 2.417 137 I HA 0.224 4.394 4.170 -0.001 0.000 0.283 137 I C -0.096 176.223 176.117 0.336 0.000 1.121 137 I CA 0.036 61.477 61.300 0.235 0.000 1.211 137 I CB -0.135 37.815 38.000 -0.083 0.000 1.492 137 I HN 0.582 nan 8.210 nan 0.000 0.522 138 H N 3.904 123.059 119.070 0.142 0.000 2.621 138 H HA 0.239 4.795 4.556 -0.001 0.000 0.360 138 H C -0.329 175.066 175.328 0.112 0.000 1.163 138 H CA -1.150 54.937 56.048 0.064 0.000 1.194 138 H CB 1.696 31.468 29.762 0.017 0.000 1.649 138 H HN 0.390 nan 8.280 nan 0.000 0.532 139 D N 0.829 121.337 120.400 0.180 0.000 2.751 139 D HA -0.149 4.491 4.640 -0.001 0.000 0.233 139 D C -0.810 175.589 176.300 0.166 0.000 1.149 139 D CA 0.491 54.577 54.000 0.144 0.000 0.682 139 D CB -1.233 39.658 40.800 0.152 0.000 1.068 139 D HN 0.055 nan 8.370 nan 0.000 0.429 140 V N 0.895 120.911 119.914 0.170 0.000 2.540 140 V HA 0.441 4.561 4.120 -0.001 0.000 0.302 140 V C 0.322 176.502 176.094 0.143 0.000 1.035 140 V CA -0.601 61.815 62.300 0.193 0.000 0.873 140 V CB 2.410 34.400 31.823 0.279 0.000 0.992 140 V HN 0.143 nan 8.190 nan 0.000 0.428 141 E N 2.727 123.007 120.200 0.133 0.000 2.343 141 E HA 0.389 4.739 4.350 -0.001 0.000 0.270 141 E C -0.939 175.733 176.600 0.120 0.000 0.895 141 E CA -0.847 55.619 56.400 0.110 0.000 0.767 141 E CB 1.582 31.329 29.700 0.079 0.000 1.248 141 E HN 0.600 nan 8.360 nan 0.000 0.440 142 D N 0.321 120.796 120.400 0.124 0.000 2.686 142 D HA -0.129 4.510 4.640 -0.001 0.000 0.235 142 D C -0.865 175.514 176.300 0.132 0.000 1.160 142 D CA 1.166 55.243 54.000 0.128 0.000 0.645 142 D CB -1.382 39.471 40.800 0.089 0.000 1.039 142 D HN 0.379 nan 8.370 nan 0.000 0.423 143 S N -0.891 114.917 115.700 0.179 0.000 2.632 143 S HA 0.742 5.212 4.470 -0.001 0.000 0.289 143 S C 0.030 174.771 174.600 0.234 0.000 1.115 143 S CA -0.693 57.597 58.200 0.151 0.000 0.889 143 S CB 2.739 66.020 63.200 0.135 0.000 1.116 143 S HN 0.062 nan 8.310 nan 0.000 0.486 144 T N 2.220 116.849 114.554 0.125 0.000 2.841 144 T HA 0.583 4.933 4.350 -0.001 0.000 0.285 144 T C -1.384 173.383 174.700 0.112 0.000 0.991 144 T CA -0.259 61.965 62.100 0.206 0.000 0.966 144 T CB 0.191 69.124 68.868 0.107 0.000 0.962 144 T HN 0.336 nan 8.240 nan 0.000 0.438 145 F N 3.675 123.730 119.950 0.176 0.000 2.427 145 F HA 0.542 5.069 4.527 -0.000 0.000 0.346 145 F C 0.625 176.606 175.800 0.302 0.000 1.120 145 F CA -1.068 57.064 58.000 0.221 0.000 1.033 145 F CB 1.394 40.607 39.000 0.355 0.000 1.126 145 F HN 0.361 nan 8.300 nan 0.000 0.462 146 K N 0.833 121.416 120.400 0.305 0.000 2.443 146 K HA 0.688 5.007 4.320 -0.001 0.000 0.252 146 K C 0.359 177.033 176.600 0.124 0.000 0.933 146 K CA -0.778 55.650 56.287 0.235 0.000 0.792 146 K CB 1.995 34.582 32.500 0.145 0.000 1.185 146 K HN 0.775 nan 8.250 nan 0.000 0.425 147 G N 2.682 111.554 108.800 0.120 0.000 2.179 147 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.257 147 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.257 147 G C 0.115 174.960 174.900 -0.093 0.000 1.010 147 G CA 0.033 45.157 45.100 0.040 0.000 0.736 147 G HN 0.575 nan 8.290 nan 0.000 0.513 148 I N 0.842 121.202 120.570 -0.351 0.000 2.742 148 I HA 0.086 4.255 4.170 -0.001 0.000 0.287 148 I C 0.586 176.485 176.117 -0.364 0.000 1.186 148 I CA -0.305 60.672 61.300 -0.538 0.000 1.417 148 I CB 0.181 37.482 38.000 -1.166 0.000 1.377 148 I HN 0.250 nan 8.210 nan 0.000 0.556 149 N N 7.616 126.203 118.700 -0.187 0.000 2.479 149 N HA 0.542 5.282 4.740 -0.001 0.000 0.261 149 N C -1.076 174.404 175.510 -0.049 0.000 0.979 149 N CA -0.339 52.664 53.050 -0.079 0.000 0.930 149 N CB 0.841 39.311 38.487 -0.029 0.000 1.172 149 N HN 0.447 nan 8.380 nan 0.000 0.499 150 I N 1.752 122.307 120.570 -0.026 0.000 2.569 150 I HA 0.418 4.588 4.170 -0.001 0.000 0.296 150 I C -0.274 175.823 176.117 -0.033 0.000 1.028 150 I CA -0.833 60.465 61.300 -0.003 0.000 1.082 150 I CB 2.087 40.079 38.000 -0.012 0.000 1.264 150 I HN 0.330 nan 8.210 nan 0.000 0.429 151 K N 4.834 125.213 120.400 -0.035 0.000 2.468 151 K HA 0.413 4.733 4.320 -0.001 0.000 0.252 151 K C -0.999 175.567 176.600 -0.055 0.000 0.932 151 K CA -0.520 55.756 56.287 -0.019 0.000 0.794 151 K CB 1.063 33.584 32.500 0.035 0.000 1.241 151 K HN 0.600 nan 8.250 nan 0.000 0.428 152 N N 2.074 120.781 118.700 0.011 0.000 2.641 152 N HA -0.153 4.586 4.740 -0.001 0.000 0.267 152 N C -0.993 174.477 175.510 -0.067 0.000 1.087 152 N CA 1.489 54.607 53.050 0.113 0.000 0.731 152 N CB -1.312 37.203 38.487 0.046 0.000 0.886 152 N HN 0.843 nan 8.380 nan 0.000 0.547 153 T N -2.707 111.738 114.554 -0.182 0.000 2.913 153 T HA 0.363 4.713 4.350 -0.001 0.000 0.297 153 T C -1.208 173.484 174.700 -0.014 0.000 1.029 153 T CA -1.489 60.358 62.100 -0.422 0.000 1.104 153 T CB 1.907 70.364 68.868 -0.684 0.000 0.964 153 T HN -0.100 nan 8.240 nan 0.000 0.532 154 P HA -0.060 nan 4.420 nan 0.000 0.215 154 P C 1.066 178.456 177.300 0.150 0.000 1.157 154 P CA 1.276 64.303 63.100 -0.122 0.000 0.868 154 P CB -0.026 31.215 31.700 -0.764 0.000 0.788 155 V N -5.510 114.385 119.914 -0.032 0.000 6.997 155 V HA 0.320 4.440 4.120 -0.001 0.000 0.248 155 V C -0.440 175.615 176.094 -0.065 0.000 1.621 155 V CA -0.789 61.501 62.300 -0.017 0.000 0.743 155 V CB -0.832 30.963 31.823 -0.047 0.000 1.826 155 V HN -0.310 nan 8.190 nan 0.000 0.339 156 Q N 0.807 120.567 119.800 -0.067 0.000 2.364 156 Q HA 0.631 4.971 4.340 -0.001 0.000 0.267 156 Q C 0.864 176.836 176.000 -0.046 0.000 0.999 156 Q CA 0.664 56.430 55.803 -0.062 0.000 0.886 156 Q CB 1.217 29.937 28.738 -0.030 0.000 1.243 156 Q HN 0.795 nan 8.270 nan 0.000 0.415 157 A N 3.524 126.296 122.820 -0.081 0.000 1.844 157 A HA 0.146 4.465 4.320 -0.001 0.000 0.212 157 A C 0.410 178.059 177.584 0.107 0.000 1.221 157 A CA 0.743 52.744 52.037 -0.061 0.000 0.607 157 A CB 0.219 19.103 19.000 -0.194 0.000 0.878 157 A HN 0.694 nan 8.150 nan 0.000 0.451 158 I N 0.071 120.631 120.570 -0.016 0.000 2.418 158 I HA 0.307 4.477 4.170 -0.001 0.000 0.287 158 I C -0.400 175.767 176.117 0.084 0.000 1.008 158 I CA -0.309 61.021 61.300 0.050 0.000 1.104 158 I CB 2.027 39.989 38.000 -0.063 0.000 1.264 158 I HN 0.159 nan 8.210 nan 0.000 0.438 159 S N 6.005 121.792 115.700 0.145 0.000 2.429 159 S HA 0.588 5.058 4.470 -0.001 0.000 0.302 159 S C -0.673 174.026 174.600 0.165 0.000 1.115 159 S CA -0.467 57.808 58.200 0.126 0.000 1.095 159 S CB 0.781 64.029 63.200 0.080 0.000 0.987 159 S HN 0.340 nan 8.310 nan 0.000 0.474 160 V N 6.244 126.211 119.914 0.089 0.000 2.384 160 V HA 0.501 4.621 4.120 -0.001 0.000 0.287 160 V C -0.394 175.662 176.094 -0.063 0.000 1.020 160 V CA -0.490 61.838 62.300 0.046 0.000 0.850 160 V CB 1.459 33.282 31.823 -0.001 0.000 0.987 160 V HN 0.900 nan 8.190 nan 0.000 0.436 161 Q N 3.643 123.388 119.800 -0.091 0.000 3.021 161 Q HA 0.732 5.072 4.340 -0.001 0.000 0.234 161 Q C -0.626 175.316 176.000 -0.097 0.000 0.930 161 Q CA -0.108 55.557 55.803 -0.229 0.000 0.714 161 Q CB 2.135 30.517 28.738 -0.594 0.000 1.325 161 Q HN 0.926 nan 8.270 nan 0.000 0.473 162 A N 0.761 123.539 122.820 -0.071 0.000 2.602 162 A HA 0.885 5.205 4.320 -0.001 0.000 0.290 162 A C -0.939 176.621 177.584 -0.040 0.000 1.114 162 A CA -0.605 51.419 52.037 -0.022 0.000 0.683 162 A CB 2.079 21.085 19.000 0.010 0.000 1.281 162 A HN 0.209 nan 8.150 nan 0.000 0.416 163 T N 1.885 116.438 114.554 -0.002 0.000 2.809 163 T HA 0.519 4.868 4.350 -0.001 0.000 0.284 163 T C -0.142 174.577 174.700 0.032 0.000 0.992 163 T CA 0.073 62.170 62.100 -0.005 0.000 0.957 163 T CB 0.616 69.490 68.868 0.009 0.000 0.942 163 T HN 1.279 nan 8.240 nan 0.000 0.439 164 N N 2.254 120.965 118.700 0.019 0.000 2.726 164 N HA -0.155 4.585 4.740 -0.001 0.000 0.253 164 N C -1.058 174.550 175.510 0.163 0.000 1.059 164 N CA 0.354 53.474 53.050 0.117 0.000 0.701 164 N CB -1.193 37.378 38.487 0.140 0.000 0.899 164 N HN 0.401 nan 8.380 nan 0.000 0.548 165 V N 2.450 122.415 119.914 0.085 0.000 2.769 165 V HA 0.445 4.564 4.120 -0.001 0.000 0.312 165 V C 0.114 176.255 176.094 0.079 0.000 1.061 165 V CA -0.819 61.578 62.300 0.161 0.000 0.931 165 V CB 1.952 33.847 31.823 0.120 0.000 1.010 165 V HN 0.341 nan 8.190 nan 0.000 0.433 166 H N 4.797 123.993 119.070 0.210 0.000 2.459 166 H HA 0.536 5.091 4.556 -0.001 0.000 0.332 166 H C -1.020 174.398 175.328 0.151 0.000 1.094 166 H CA -0.429 55.723 56.048 0.175 0.000 1.224 166 H CB 1.954 31.799 29.762 0.139 0.000 1.449 166 H HN 0.364 nan 8.280 nan 0.000 0.484 167 L N 4.301 125.562 121.223 0.064 0.000 2.366 167 L HA 0.274 4.613 4.340 -0.001 0.000 0.266 167 L C -0.396 176.436 176.870 -0.063 0.000 1.010 167 L CA -0.671 54.105 54.840 -0.107 0.000 0.879 167 L CB 0.588 42.286 42.059 -0.602 0.000 1.228 167 L HN 0.450 nan 8.230 nan 0.000 0.439 168 N N 2.029 120.897 118.700 0.279 0.000 2.399 168 N HA 0.247 4.986 4.740 -0.001 0.000 0.295 168 N C -0.306 175.429 175.510 0.374 0.000 1.048 168 N CA -0.534 52.661 53.050 0.243 0.000 0.886 168 N CB 1.663 40.266 38.487 0.194 0.000 1.185 168 N HN 0.379 nan 8.380 nan 0.000 0.487 169 D N 0.369 120.913 120.400 0.239 0.000 2.751 169 D HA -0.208 4.432 4.640 -0.001 0.000 0.233 169 D C -0.610 175.890 176.300 0.333 0.000 1.149 169 D CA 0.885 55.017 54.000 0.220 0.000 0.682 169 D CB -1.349 39.535 40.800 0.141 0.000 1.068 169 D HN 0.306 nan 8.370 nan 0.000 0.429 170 F N 0.345 120.376 119.950 0.135 0.000 2.459 170 F HA 0.284 4.810 4.527 -0.001 0.000 0.346 170 F C 1.543 177.418 175.800 0.125 0.000 1.128 170 F CA -0.007 58.091 58.000 0.164 0.000 1.268 170 F CB 0.913 40.088 39.000 0.292 0.000 1.161 170 F HN -0.317 nan 8.300 nan 0.000 0.583 171 T N 5.163 119.828 114.554 0.184 0.000 2.815 171 T HA 0.543 4.892 4.350 -0.001 0.000 0.289 171 T C -0.199 174.547 174.700 0.076 0.000 1.000 171 T CA -0.377 61.798 62.100 0.125 0.000 0.958 171 T CB 0.460 69.371 68.868 0.072 0.000 0.944 171 T HN 0.275 nan 8.240 nan 0.000 0.442 172 I N 3.299 123.912 120.570 0.071 0.000 2.460 172 I HA 0.243 4.413 4.170 -0.001 0.000 0.277 172 I C -0.281 175.832 176.117 -0.008 0.000 1.057 172 I CA -0.633 60.662 61.300 -0.007 0.000 1.179 172 I CB 0.914 38.874 38.000 -0.065 0.000 1.329 172 I HN 0.465 nan 8.210 nan 0.000 0.478 173 D N 5.591 125.987 120.400 -0.006 0.000 2.479 173 D HA 0.159 4.798 4.640 -0.001 0.000 0.218 173 D C 0.175 176.487 176.300 0.020 0.000 1.131 173 D CA -0.051 53.957 54.000 0.013 0.000 0.916 173 D CB 0.560 41.378 40.800 0.030 0.000 1.022 173 D HN 0.294 nan 8.370 nan 0.000 0.515 174 N N 1.259 119.961 118.700 0.003 0.000 2.321 174 N HA -0.042 4.698 4.740 -0.001 0.000 0.242 174 N C 1.467 176.965 175.510 -0.020 0.000 1.141 174 N CA 0.005 53.069 53.050 0.023 0.000 0.864 174 N CB 0.664 39.121 38.487 -0.048 0.000 1.100 174 N HN 0.349 nan 8.380 nan 0.000 0.510 175 S N -0.178 115.528 115.700 0.010 0.000 2.399 175 S HA -0.126 4.344 4.470 -0.001 0.000 0.231 175 S C 1.280 175.885 174.600 0.009 0.000 1.022 175 S CA 0.948 59.145 58.200 -0.005 0.000 0.983 175 S CB -0.031 63.179 63.200 0.017 0.000 0.803 175 S HN 0.035 nan 8.310 nan 0.000 0.480 176 D N 2.137 122.596 120.400 0.097 0.000 2.265 176 D HA 0.015 4.654 4.640 -0.001 0.000 0.208 176 D C 2.019 178.378 176.300 0.098 0.000 0.977 176 D CA 1.160 55.267 54.000 0.179 0.000 0.871 176 D CB -0.968 40.031 40.800 0.332 0.000 0.925 176 D HN 0.601 nan 8.370 nan 0.000 0.485 177 G N 0.570 109.209 108.800 -0.268 0.000 2.470 177 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.220 177 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.220 177 G C 1.272 175.949 174.900 -0.371 0.000 1.121 177 G CA 0.496 45.111 45.100 -0.808 0.000 0.766 177 G HN 0.169 nan 8.290 nan 0.000 0.553 178 D N 1.076 121.368 120.400 -0.179 0.000 2.144 178 D HA -0.064 4.576 4.640 -0.001 0.000 0.199 178 D C 1.357 177.623 176.300 -0.056 0.000 0.984 178 D CA 1.018 54.955 54.000 -0.105 0.000 0.834 178 D CB -0.041 40.724 40.800 -0.058 0.000 0.955 178 D HN 0.221 nan 8.370 nan 0.000 0.465 179 D N -0.606 119.783 120.400 -0.018 0.000 2.369 179 D HA 0.065 4.704 4.640 -0.001 0.000 0.211 179 D C 0.647 176.982 176.300 0.058 0.000 1.077 179 D CA 0.064 54.076 54.000 0.020 0.000 0.842 179 D CB 0.142 40.964 40.800 0.036 0.000 0.947 179 D HN 0.116 nan 8.370 nan 0.000 0.509 180 N N -0.098 118.652 118.700 0.084 0.000 2.238 180 N HA 0.183 4.922 4.740 -0.001 0.000 0.235 180 N C 0.804 176.465 175.510 0.251 0.000 1.209 180 N CA 0.228 53.412 53.050 0.222 0.000 0.879 180 N CB 1.998 40.730 38.487 0.410 0.000 1.136 180 N HN 0.117 nan 8.380 nan 0.000 0.517 181 G N 0.524 109.351 108.800 0.045 0.000 2.131 181 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.223 181 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.223 181 G C 0.454 175.259 174.900 -0.158 0.000 0.990 181 G CA -0.228 44.890 45.100 0.029 0.000 0.671 181 G HN 0.472 nan 8.290 nan 0.000 0.521 182 G N -0.521 107.908 108.800 -0.618 0.000 2.432 182 G HA2 0.522 4.481 3.960 -0.001 0.000 0.239 182 G HA3 0.522 4.481 3.960 -0.001 0.000 0.239 182 G C -0.390 174.299 174.900 -0.352 0.000 1.291 182 G CA 0.674 45.147 45.100 -1.044 0.000 0.863 182 G HN 1.043 nan 8.290 nan 0.000 0.560 183 H N -0.133 118.723 119.070 -0.356 0.000 3.085 183 H HA 0.245 4.801 4.556 -0.001 0.000 0.356 183 H C 0.294 175.536 175.328 -0.143 0.000 1.178 183 H CA -0.470 55.465 56.048 -0.189 0.000 1.214 183 H CB 0.834 30.544 29.762 -0.088 0.000 1.881 183 H HN 0.708 nan 8.280 nan 0.000 0.538 184 N N 1.492 119.937 118.700 -0.425 0.000 2.740 184 N HA -0.183 4.557 4.740 -0.001 0.000 0.248 184 N C -0.629 174.773 175.510 -0.180 0.000 1.062 184 N CA 1.046 53.942 53.050 -0.257 0.000 0.704 184 N CB -0.858 37.569 38.487 -0.102 0.000 0.968 184 N HN 0.657 nan 8.380 nan 0.000 0.547 185 T N -3.186 111.231 114.554 -0.229 0.000 3.256 185 T HA 0.185 4.535 4.350 -0.001 0.000 0.237 185 T C -0.069 174.526 174.700 -0.174 0.000 0.908 185 T CA -0.754 61.239 62.100 -0.179 0.000 0.966 185 T CB 0.013 68.751 68.868 -0.216 0.000 1.134 185 T HN 0.044 nan 8.240 nan 0.000 0.573 186 D N 1.613 121.917 120.400 -0.159 0.000 2.548 186 D HA 0.216 4.856 4.640 -0.001 0.000 0.231 186 D C 1.511 177.735 176.300 -0.126 0.000 1.142 186 D CA 0.653 54.575 54.000 -0.130 0.000 0.866 186 D CB 0.463 41.209 40.800 -0.090 0.000 1.190 186 D HN 0.352 nan 8.370 nan 0.000 0.469 187 G N 0.953 109.690 108.800 -0.105 0.000 2.547 187 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.214 187 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.214 187 G C -0.040 174.660 174.900 -0.334 0.000 1.254 187 G CA 0.218 45.205 45.100 -0.189 0.000 0.817 187 G HN 0.414 nan 8.290 nan 0.000 0.551 188 F N 1.164 121.101 119.950 -0.022 0.000 2.477 188 F HA 0.422 4.949 4.527 -0.001 0.000 0.335 188 F C -1.063 174.701 175.800 -0.059 0.000 1.130 188 F CA -1.087 56.893 58.000 -0.033 0.000 0.948 188 F CB 2.228 41.199 39.000 -0.048 0.000 1.154 188 F HN -0.054 nan 8.300 nan 0.000 0.439 189 D N 4.797 125.259 120.400 0.103 0.000 2.303 189 D HA 0.513 5.152 4.640 -0.001 0.000 0.236 189 D C -0.409 175.903 176.300 0.020 0.000 1.068 189 D CA -0.012 54.008 54.000 0.033 0.000 0.830 189 D CB 2.314 43.118 40.800 0.007 0.000 1.109 189 D HN 0.334 nan 8.370 nan 0.000 0.496 190 I N 1.602 122.158 120.570 -0.023 0.000 2.465 190 I HA 0.312 4.482 4.170 -0.001 0.000 0.291 190 I C -0.022 176.041 176.117 -0.090 0.000 1.014 190 I CA -0.328 60.935 61.300 -0.062 0.000 1.093 190 I CB 1.696 39.644 38.000 -0.087 0.000 1.267 190 I HN 0.302 nan 8.210 nan 0.000 0.431 191 S N 2.529 118.160 115.700 -0.114 0.000 2.596 191 S HA 0.454 4.924 4.470 -0.001 0.000 0.270 191 S C -0.535 173.980 174.600 -0.141 0.000 1.155 191 S CA -0.934 57.193 58.200 -0.121 0.000 0.827 191 S CB 1.685 64.812 63.200 -0.121 0.000 1.130 191 S HN 0.709 nan 8.310 nan 0.000 0.467 192 E N 0.053 120.180 120.200 -0.122 0.000 2.238 192 E HA -0.161 4.188 4.350 -0.001 0.000 0.219 192 E C -0.758 175.770 176.600 -0.120 0.000 1.275 192 E CA 0.895 57.225 56.400 -0.118 0.000 0.714 192 E CB -1.582 28.037 29.700 -0.134 0.000 1.154 192 E HN 0.555 nan 8.360 nan 0.000 0.363 193 S N -0.299 115.330 115.700 -0.117 0.000 2.568 193 S HA 0.589 5.059 4.470 -0.001 0.000 0.293 193 S C -0.275 174.252 174.600 -0.122 0.000 1.089 193 S CA -0.708 57.420 58.200 -0.121 0.000 0.945 193 S CB 2.342 65.456 63.200 -0.143 0.000 1.077 193 S HN 0.133 nan 8.310 nan 0.000 0.485 194 T N 1.422 115.906 114.554 -0.118 0.000 2.890 194 T HA 0.629 4.978 4.350 -0.001 0.000 0.295 194 T C 0.163 174.768 174.700 -0.157 0.000 0.993 194 T CA -0.110 61.919 62.100 -0.119 0.000 0.979 194 T CB 1.176 70.003 68.868 -0.068 0.000 0.967 194 T HN 1.194 nan 8.240 nan 0.000 0.441 195 G N 2.153 110.793 108.800 -0.266 0.000 2.546 195 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.285 195 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.285 195 G C -0.426 174.034 174.900 -0.733 0.000 1.105 195 G CA -0.606 44.218 45.100 -0.459 0.000 1.189 195 G HN 0.823 nan 8.290 nan 0.000 0.534 196 V N 2.057 121.438 119.914 -0.888 0.000 2.407 196 V HA 0.594 4.714 4.120 -0.001 0.000 0.291 196 V C -0.454 175.129 176.094 -0.851 0.000 1.018 196 V CA -0.854 61.039 62.300 -0.679 0.000 0.842 196 V CB 1.247 32.836 31.823 -0.391 0.000 0.996 196 V HN 0.423 nan 8.190 nan 0.000 0.426 197 Y N 5.172 125.258 120.300 -0.358 0.000 2.388 197 Y HA 0.618 5.168 4.550 -0.001 0.000 0.328 197 Y C 0.055 175.767 175.900 -0.315 0.000 0.963 197 Y CA -0.658 57.232 58.100 -0.349 0.000 1.240 197 Y CB 1.228 39.393 38.460 -0.491 0.000 1.118 197 Y HN 0.448 nan 8.280 nan 0.000 0.484 198 I N 2.752 123.179 120.570 -0.238 0.000 2.336 198 I HA 0.410 4.580 4.170 -0.001 0.000 0.292 198 I C -0.047 175.836 176.117 -0.389 0.000 0.991 198 I CA -0.367 60.694 61.300 -0.399 0.000 1.227 198 I CB 1.544 39.183 38.000 -0.603 0.000 1.366 198 I HN 0.496 nan 8.210 nan 0.000 0.466 199 S N 4.012 119.535 115.700 -0.295 0.000 2.538 199 S HA 0.638 5.107 4.470 -0.001 0.000 0.288 199 S C 0.472 174.954 174.600 -0.196 0.000 1.108 199 S CA 0.157 58.213 58.200 -0.240 0.000 0.971 199 S CB 1.543 64.693 63.200 -0.083 0.000 1.041 199 S HN 1.076 nan 8.310 nan 0.000 0.483 200 G N 2.290 110.959 108.800 -0.219 0.000 2.225 200 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.267 200 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.267 200 G C 0.383 175.257 174.900 -0.043 0.000 1.024 200 G CA 0.261 45.299 45.100 -0.103 0.000 0.784 200 G HN 1.373 nan 8.290 nan 0.000 0.507 201 A N -0.508 122.235 122.820 -0.129 0.000 2.407 201 A HA 0.725 5.045 4.320 -0.001 0.000 0.248 201 A C 0.630 178.309 177.584 0.157 0.000 1.082 201 A CA 0.940 53.040 52.037 0.105 0.000 0.785 201 A CB 0.688 19.808 19.000 0.200 0.000 1.020 201 A HN 0.753 nan 8.150 nan 0.000 0.489 202 T N 1.589 116.270 114.554 0.210 0.000 2.812 202 T HA 0.539 4.889 4.350 -0.001 0.000 0.282 202 T C -0.910 173.899 174.700 0.182 0.000 0.990 202 T CA -0.245 61.956 62.100 0.169 0.000 0.960 202 T CB 1.087 70.025 68.868 0.117 0.000 0.948 202 T HN 0.497 nan 8.240 nan 0.000 0.438 203 V N 4.664 124.679 119.914 0.168 0.000 2.482 203 V HA 0.448 4.567 4.120 -0.001 0.000 0.295 203 V C -0.514 175.618 176.094 0.063 0.000 1.026 203 V CA -0.971 61.400 62.300 0.119 0.000 0.856 203 V CB 1.717 33.634 31.823 0.157 0.000 1.001 203 V HN 0.737 nan 8.190 nan 0.000 0.424 204 K N 5.357 125.772 120.400 0.025 0.000 2.425 204 K HA 0.655 4.975 4.320 -0.001 0.000 0.259 204 K C -0.409 176.166 176.600 -0.042 0.000 0.978 204 K CA -0.555 55.732 56.287 0.001 0.000 0.883 204 K CB 1.578 34.084 32.500 0.011 0.000 1.110 204 K HN 0.854 nan 8.250 nan 0.000 0.436 205 N N 1.142 119.798 118.700 -0.072 0.000 3.517 205 N HA 0.103 4.842 4.740 -0.001 0.000 0.329 205 N C -0.533 174.871 175.510 -0.177 0.000 1.569 205 N CA -0.636 52.333 53.050 -0.135 0.000 0.852 205 N CB 0.574 38.975 38.487 -0.142 0.000 1.955 205 N HN 0.206 nan 8.380 nan 0.000 0.555 206 Q N -0.595 119.050 119.800 -0.258 0.000 2.118 206 Q HA 0.491 4.830 4.340 -0.001 0.000 0.219 206 Q C -1.091 174.576 176.000 -0.556 0.000 0.794 206 Q CA -0.144 55.471 55.803 -0.313 0.000 1.035 206 Q CB 0.871 29.429 28.738 -0.300 0.000 1.177 206 Q HN 0.572 nan 8.270 nan 0.000 0.478 207 D N -1.042 119.033 120.400 -0.542 0.000 3.009 207 D HA 0.111 4.751 4.640 -0.001 0.000 0.318 207 D C -0.977 175.098 176.300 -0.375 0.000 1.273 207 D CA -0.501 53.043 54.000 -0.760 0.000 1.001 207 D CB 1.361 41.850 40.800 -0.517 0.000 1.411 207 D HN -0.183 nan 8.370 nan 0.000 0.577 208 D N 0.764 121.043 120.400 -0.200 0.000 2.525 208 D HA -0.051 4.588 4.640 -0.001 0.000 0.235 208 D C 1.085 177.341 176.300 -0.073 0.000 1.137 208 D CA 0.113 54.071 54.000 -0.071 0.000 0.868 208 D CB 0.978 41.752 40.800 -0.044 0.000 1.180 208 D HN 0.318 nan 8.370 nan 0.000 0.465 209 c N 3.060 121.628 118.600 -0.053 0.000 2.462 209 c HA 0.006 4.575 4.570 -0.001 0.000 0.278 209 c C 1.048 175.139 174.090 0.001 0.000 1.253 209 c CA 0.388 56.699 56.329 -0.029 0.000 1.713 209 c CB -0.612 41.857 42.510 -0.068 0.000 2.049 209 c HN 0.629 nan 8.230 nan 0.000 0.477 210 I N -1.445 119.058 120.570 -0.112 0.000 2.769 210 I HA 0.729 4.899 4.170 -0.001 0.000 0.298 210 I C -0.865 175.199 176.117 -0.089 0.000 1.128 210 I CA -0.783 60.467 61.300 -0.084 0.000 1.031 210 I CB 2.119 39.956 38.000 -0.271 0.000 1.235 210 I HN 0.117 nan 8.210 nan 0.000 0.423 211 A N 6.602 129.390 122.820 -0.054 0.000 2.411 211 A HA 0.723 5.043 4.320 -0.001 0.000 0.285 211 A C -0.879 176.664 177.584 -0.068 0.000 1.129 211 A CA -0.409 51.590 52.037 -0.063 0.000 0.736 211 A CB 0.761 19.729 19.000 -0.053 0.000 1.186 211 A HN 0.706 nan 8.150 nan 0.000 0.445 212 I N 3.516 124.035 120.570 -0.086 0.000 2.287 212 I HA 0.147 4.317 4.170 -0.001 0.000 0.290 212 I C 0.521 176.588 176.117 -0.083 0.000 1.069 212 I CA -0.521 60.723 61.300 -0.094 0.000 1.237 212 I CB 0.846 38.777 38.000 -0.116 0.000 1.418 212 I HN 0.678 nan 8.210 nan 0.000 0.481 213 N N 3.499 122.153 118.700 -0.077 0.000 2.333 213 N HA -0.014 4.725 4.740 -0.001 0.000 0.178 213 N C 0.329 175.797 175.510 -0.070 0.000 1.018 213 N CA 0.526 53.534 53.050 -0.071 0.000 0.882 213 N CB 0.386 38.834 38.487 -0.065 0.000 0.984 213 N HN 0.684 nan 8.380 nan 0.000 0.434 214 S N -1.746 113.906 115.700 -0.080 0.000 2.567 214 S HA 0.738 5.208 4.470 -0.001 0.000 0.270 214 S C -0.458 174.085 174.600 -0.095 0.000 1.152 214 S CA -0.273 57.880 58.200 -0.079 0.000 0.835 214 S CB 2.321 65.477 63.200 -0.072 0.000 1.115 214 S HN 0.370 nan 8.310 nan 0.000 0.459 215 G N 0.531 109.275 108.800 -0.093 0.000 2.350 215 G HA2 0.444 4.404 3.960 -0.001 0.000 0.304 215 G HA3 0.444 4.404 3.960 -0.001 0.000 0.304 215 G C -2.428 172.409 174.900 -0.105 0.000 1.421 215 G CA -0.834 44.201 45.100 -0.109 0.000 0.934 215 G HN 0.762 nan 8.290 nan 0.000 0.632 216 E N 0.142 120.273 120.200 -0.114 0.000 2.256 216 E HA 0.599 4.949 4.350 -0.001 0.000 0.268 216 E C -0.432 176.087 176.600 -0.135 0.000 0.877 216 E CA -0.550 55.788 56.400 -0.104 0.000 0.757 216 E CB 1.838 31.493 29.700 -0.076 0.000 1.183 216 E HN 1.034 nan 8.360 nan 0.000 0.418 217 S N 1.625 117.247 115.700 -0.130 0.000 3.766 217 S HA -0.127 4.343 4.470 -0.001 0.000 0.416 217 S C -0.180 174.246 174.600 -0.290 0.000 0.902 217 S CA 0.281 58.389 58.200 -0.153 0.000 1.283 217 S CB -1.111 62.029 63.200 -0.101 0.000 0.891 217 S HN 0.377 nan 8.310 nan 0.000 0.556 218 I N 2.044 122.462 120.570 -0.254 0.000 2.433 218 I HA 0.619 4.789 4.170 -0.001 0.000 0.292 218 I C 0.563 176.542 176.117 -0.230 0.000 1.001 218 I CA -0.458 60.661 61.300 -0.303 0.000 1.119 218 I CB 1.924 39.779 38.000 -0.241 0.000 1.289 218 I HN 0.501 nan 8.210 nan 0.000 0.438 219 S N 5.596 121.160 115.700 -0.227 0.000 2.541 219 S HA 0.739 5.208 4.470 -0.001 0.000 0.280 219 S C -1.152 173.416 174.600 -0.054 0.000 1.112 219 S CA -0.706 57.437 58.200 -0.095 0.000 0.925 219 S CB 2.463 65.673 63.200 0.016 0.000 1.067 219 S HN 0.470 nan 8.310 nan 0.000 0.479 220 F N 1.884 121.719 119.950 -0.192 0.000 2.539 220 F HA 0.687 5.214 4.527 -0.001 0.000 0.328 220 F C -0.498 175.226 175.800 -0.127 0.000 1.148 220 F CA 0.102 57.984 58.000 -0.197 0.000 0.940 220 F CB 1.975 40.841 39.000 -0.223 0.000 1.194 220 F HN 0.853 nan 8.300 nan 0.000 0.438 221 T N 3.290 117.622 114.554 -0.370 0.000 2.900 221 T HA 0.521 4.870 4.350 -0.001 0.000 0.303 221 T C 0.218 174.729 174.700 -0.314 0.000 1.142 221 T CA 0.107 62.078 62.100 -0.215 0.000 1.007 221 T CB 1.340 70.146 68.868 -0.104 0.000 1.156 221 T HN 1.458 nan 8.240 nan 0.000 0.490 222 G N 1.566 110.272 108.800 -0.157 0.000 2.249 222 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.273 222 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.273 222 G C 0.474 175.282 174.900 -0.154 0.000 1.036 222 G CA 0.317 45.346 45.100 -0.119 0.000 0.824 222 G HN 1.078 nan 8.290 nan 0.000 0.504 223 G N -1.450 107.250 108.800 -0.166 0.000 2.451 223 G HA2 0.666 4.626 3.960 -0.001 0.000 0.303 223 G HA3 0.666 4.626 3.960 -0.001 0.000 0.303 223 G C -0.302 174.682 174.900 0.139 0.000 1.166 223 G CA 0.204 45.258 45.100 -0.076 0.000 0.884 223 G HN 0.595 nan 8.290 nan 0.000 0.514 224 T N 0.256 114.909 114.554 0.166 0.000 2.864 224 T HA 0.383 4.732 4.350 -0.001 0.000 0.299 224 T C -0.644 174.156 174.700 0.167 0.000 1.011 224 T CA -0.255 61.928 62.100 0.140 0.000 0.975 224 T CB 0.591 69.514 68.868 0.093 0.000 0.962 224 T HN 0.569 nan 8.240 nan 0.000 0.448 225 c N 3.555 122.244 118.600 0.148 0.000 2.351 225 c HA 0.911 5.480 4.570 -0.001 0.000 0.326 225 c C 0.453 174.584 174.090 0.068 0.000 1.272 225 c CA -0.832 55.566 56.329 0.115 0.000 1.650 225 c CB 0.233 42.796 42.510 0.089 0.000 2.257 225 c HN 0.984 nan 8.230 nan 0.000 0.505 226 S N 1.016 116.745 115.700 0.048 0.000 2.546 226 S HA 0.784 5.254 4.470 -0.001 0.000 0.274 226 S C 0.303 174.907 174.600 0.007 0.000 1.121 226 S CA 0.291 58.508 58.200 0.028 0.000 0.887 226 S CB 1.463 64.680 63.200 0.029 0.000 1.094 226 S HN 2.235 nan 8.310 nan 0.000 0.474 227 G N 1.048 109.850 108.800 0.004 0.000 2.304 227 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.252 227 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.252 227 G C 0.738 175.627 174.900 -0.018 0.000 1.014 227 G CA 0.559 45.651 45.100 -0.013 0.000 0.619 227 G HN 1.522 nan 8.290 nan 0.000 0.525 228 G N -1.426 107.362 108.800 -0.020 0.000 3.182 228 G HA2 0.533 4.493 3.960 -0.001 0.000 0.167 228 G HA3 0.533 4.493 3.960 -0.001 0.000 0.167 228 G C 0.426 175.399 174.900 0.121 0.000 1.537 228 G CA 0.444 45.505 45.100 -0.065 0.000 1.046 228 G HN 0.517 nan 8.290 nan 0.000 0.580 229 H N -0.503 118.540 119.070 -0.045 0.000 2.784 229 H HA 0.395 4.951 4.556 -0.001 0.000 0.273 229 H C 1.206 176.517 175.328 -0.028 0.000 1.112 229 H CA -0.207 55.824 56.048 -0.030 0.000 1.162 229 H CB 0.792 30.532 29.762 -0.038 0.000 1.586 229 H HN 0.927 nan 8.280 nan 0.000 0.548 230 G N 1.300 110.144 108.800 0.073 0.000 2.587 230 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.212 230 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.212 230 G C -0.865 174.013 174.900 -0.037 0.000 1.327 230 G CA -0.856 44.252 45.100 0.013 0.000 0.898 230 G HN 0.122 nan 8.290 nan 0.000 0.551 231 L N 1.457 122.648 121.223 -0.053 0.000 2.272 231 L HA 0.538 4.877 4.340 -0.001 0.000 0.284 231 L C 0.261 177.132 176.870 0.002 0.000 1.045 231 L CA -0.395 54.395 54.840 -0.084 0.000 0.842 231 L CB 1.235 43.271 42.059 -0.039 0.000 1.224 231 L HN 0.475 nan 8.230 nan 0.000 0.430 232 S N 4.026 119.702 115.700 -0.040 0.000 2.454 232 S HA 0.572 5.042 4.470 -0.001 0.000 0.306 232 S C -0.171 174.411 174.600 -0.030 0.000 1.100 232 S CA -0.598 57.589 58.200 -0.021 0.000 1.087 232 S CB 1.870 65.041 63.200 -0.048 0.000 1.019 232 S HN 0.248 nan 8.310 nan 0.000 0.480 233 I N 3.228 123.798 120.570 0.000 0.000 2.342 233 I HA 0.592 4.762 4.170 -0.001 0.000 0.291 233 I C 1.009 177.087 176.117 -0.066 0.000 1.010 233 I CA 0.645 61.922 61.300 -0.039 0.000 1.308 233 I CB -0.036 37.954 38.000 -0.017 0.000 1.400 233 I HN 0.951 nan 8.210 nan 0.000 0.488 234 G N 4.763 113.514 108.800 -0.081 0.000 2.592 234 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.684 234 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.684 234 G C -0.506 174.321 174.900 -0.122 0.000 1.291 234 G CA -0.889 44.150 45.100 -0.102 0.000 0.891 234 G HN 0.535 nan 8.290 nan 0.000 0.544 235 S N -1.025 114.587 115.700 -0.146 0.000 2.549 235 S HA 0.424 4.893 4.470 -0.001 0.000 0.286 235 S C 0.640 175.194 174.600 -0.077 0.000 1.314 235 S CA 0.014 58.126 58.200 -0.146 0.000 1.062 235 S CB 0.934 64.052 63.200 -0.138 0.000 0.865 235 S HN 1.158 nan 8.310 nan 0.000 0.498 236 V N 3.072 122.953 119.914 -0.055 0.000 2.435 236 V HA 0.878 4.998 4.120 -0.001 0.000 0.290 236 V C 0.573 176.661 176.094 -0.010 0.000 1.030 236 V CA 0.126 62.407 62.300 -0.033 0.000 0.881 236 V CB 0.729 32.536 31.823 -0.027 0.000 0.983 236 V HN 1.175 nan 8.190 nan 0.000 0.445 237 G N 2.724 111.517 108.800 -0.012 0.000 2.428 237 G HA2 0.498 4.457 3.960 -0.001 0.000 0.681 237 G HA3 0.498 4.457 3.960 -0.001 0.000 0.681 237 G C 0.441 175.340 174.900 -0.000 0.000 1.340 237 G CA -0.313 44.786 45.100 -0.002 0.000 0.915 237 G HN 1.918 nan 8.290 nan 0.000 0.645 238 G N -0.550 108.248 108.800 -0.002 0.000 2.168 238 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.257 238 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.257 238 G C 0.573 175.470 174.900 -0.006 0.000 0.997 238 G CA 1.782 46.881 45.100 -0.001 0.000 0.708 238 G HN 0.889 nan 8.290 nan 0.000 0.520 239 R N -1.041 119.451 120.500 -0.014 0.000 2.893 239 R HA 0.455 4.795 4.340 -0.001 0.000 0.245 239 R C 0.585 176.871 176.300 -0.024 0.000 1.192 239 R CA -0.594 55.494 56.100 -0.021 0.000 1.077 239 R CB 0.468 30.750 30.300 -0.030 0.000 1.253 239 R HN -0.020 nan 8.270 nan 0.000 0.505 240 D N 0.227 120.609 120.400 -0.030 0.000 2.219 240 D HA -0.097 4.542 4.640 -0.001 0.000 0.205 240 D C -0.201 176.078 176.300 -0.035 0.000 0.970 240 D CA 1.608 55.589 54.000 -0.030 0.000 0.851 240 D CB 0.088 40.867 40.800 -0.035 0.000 0.943 240 D HN 0.289 nan 8.370 nan 0.000 0.488 241 D N -0.273 120.102 120.400 -0.041 0.000 2.696 241 D HA 0.174 4.814 4.640 -0.001 0.000 0.251 241 D C -0.573 175.702 176.300 -0.042 0.000 1.188 241 D CA -0.518 53.456 54.000 -0.044 0.000 0.876 241 D CB 0.684 41.451 40.800 -0.056 0.000 1.334 241 D HN -0.268 nan 8.370 nan 0.000 0.540 242 N N 2.377 121.056 118.700 -0.035 0.000 2.365 242 N HA 0.113 4.852 4.740 -0.001 0.000 0.257 242 N C -0.812 174.680 175.510 -0.030 0.000 1.287 242 N CA -0.179 52.853 53.050 -0.031 0.000 0.882 242 N CB 1.363 39.837 38.487 -0.023 0.000 1.250 242 N HN 0.254 nan 8.380 nan 0.000 0.507 243 T N 0.864 115.397 114.554 -0.036 0.000 2.779 243 T HA 0.432 4.781 4.350 -0.001 0.000 0.280 243 T C 0.057 174.729 174.700 -0.048 0.000 0.987 243 T CA -0.353 61.726 62.100 -0.036 0.000 0.966 243 T CB 2.400 71.248 68.868 -0.033 0.000 0.933 243 T HN -0.253 nan 8.240 nan 0.000 0.442 244 V N 4.130 124.016 119.914 -0.047 0.000 2.448 244 V HA 0.647 4.767 4.120 -0.001 0.000 0.295 244 V C -0.061 175.999 176.094 -0.056 0.000 1.025 244 V CA -0.735 61.528 62.300 -0.061 0.000 0.859 244 V CB 1.622 33.407 31.823 -0.065 0.000 0.988 244 V HN 0.763 nan 8.190 nan 0.000 0.431 245 K N 3.988 124.348 120.400 -0.067 0.000 2.525 245 K HA 0.477 4.796 4.320 -0.001 0.000 0.254 245 K C -0.493 176.063 176.600 -0.072 0.000 0.934 245 K CA -0.701 55.551 56.287 -0.059 0.000 0.802 245 K CB 1.177 33.651 32.500 -0.043 0.000 1.295 245 K HN 0.595 nan 8.250 nan 0.000 0.433 246 N N 1.905 120.563 118.700 -0.069 0.000 2.643 246 N HA -0.135 4.604 4.740 -0.001 0.000 0.267 246 N C -2.135 173.313 175.510 -0.104 0.000 1.158 246 N CA 0.624 53.630 53.050 -0.073 0.000 0.684 246 N CB -0.635 37.820 38.487 -0.054 0.000 0.879 246 N HN 0.254 nan 8.380 nan 0.000 0.553 247 V N 1.980 121.816 119.914 -0.130 0.000 2.588 247 V HA 0.619 4.739 4.120 -0.001 0.000 0.304 247 V C 0.307 176.280 176.094 -0.202 0.000 1.042 247 V CA -0.452 61.742 62.300 -0.177 0.000 0.877 247 V CB 2.222 33.918 31.823 -0.212 0.000 0.996 247 V HN 0.421 nan 8.190 nan 0.000 0.425 248 T N 6.250 120.695 114.554 -0.182 0.000 2.847 248 T HA 0.641 4.991 4.350 -0.001 0.000 0.291 248 T C -0.495 174.098 174.700 -0.178 0.000 0.998 248 T CA -0.093 61.904 62.100 -0.172 0.000 0.967 248 T CB 0.774 69.588 68.868 -0.089 0.000 0.954 248 T HN 0.393 nan 8.240 nan 0.000 0.441 249 I N 3.834 124.237 120.570 -0.277 0.000 2.382 249 I HA 0.518 4.687 4.170 -0.001 0.000 0.285 249 I C 0.215 176.308 176.117 -0.040 0.000 1.007 249 I CA -0.337 60.861 61.300 -0.172 0.000 1.142 249 I CB 1.292 39.043 38.000 -0.415 0.000 1.289 249 I HN 0.671 nan 8.210 nan 0.000 0.453 250 S N 2.844 118.575 115.700 0.051 0.000 2.607 250 S HA 0.487 4.957 4.470 -0.001 0.000 0.273 250 S C -0.793 173.841 174.600 0.056 0.000 1.148 250 S CA -0.848 57.379 58.200 0.043 0.000 0.833 250 S CB 1.953 65.154 63.200 0.001 0.000 1.130 250 S HN 0.625 nan 8.310 nan 0.000 0.470 251 D N 0.369 120.792 120.400 0.039 0.000 2.697 251 D HA -0.095 4.545 4.640 -0.001 0.000 0.235 251 D C -0.600 175.726 176.300 0.044 0.000 1.167 251 D CA 1.387 55.402 54.000 0.026 0.000 0.656 251 D CB -1.663 39.138 40.800 0.001 0.000 1.025 251 D HN 0.558 nan 8.370 nan 0.000 0.419 252 S N -1.011 114.739 115.700 0.084 0.000 2.595 252 S HA 0.788 5.257 4.470 -0.001 0.000 0.281 252 S C 0.084 174.747 174.600 0.105 0.000 1.117 252 S CA -0.698 57.579 58.200 0.129 0.000 0.873 252 S CB 2.576 65.945 63.200 0.282 0.000 1.108 252 S HN 0.269 nan 8.310 nan 0.000 0.477 253 T N -1.295 113.323 114.554 0.106 0.000 2.885 253 T HA 0.808 5.157 4.350 -0.001 0.000 0.285 253 T C -0.963 173.786 174.700 0.082 0.000 1.019 253 T CA -0.717 61.429 62.100 0.076 0.000 1.010 253 T CB 1.153 70.055 68.868 0.057 0.000 1.022 253 T HN 0.331 nan 8.240 nan 0.000 0.466 254 V N 2.712 122.657 119.914 0.053 0.000 2.525 254 V HA 0.737 4.856 4.120 -0.001 0.000 0.299 254 V C -0.124 175.989 176.094 0.031 0.000 1.034 254 V CA -0.725 61.600 62.300 0.042 0.000 0.863 254 V CB 1.364 33.203 31.823 0.026 0.000 0.999 254 V HN 1.264 nan 8.190 nan 0.000 0.423 255 S N 3.150 118.869 115.700 0.031 0.000 2.548 255 S HA 0.624 5.094 4.470 -0.001 0.000 0.286 255 S C -0.008 174.604 174.600 0.021 0.000 1.098 255 S CA -0.536 57.678 58.200 0.024 0.000 0.930 255 S CB 1.597 64.812 63.200 0.025 0.000 1.070 255 S HN 1.099 nan 8.310 nan 0.000 0.480 256 N N 0.962 119.671 118.700 0.015 0.000 2.705 256 N HA -0.178 4.561 4.740 -0.001 0.000 0.255 256 N C -0.906 174.615 175.510 0.019 0.000 1.008 256 N CA 1.159 54.216 53.050 0.013 0.000 0.742 256 N CB -1.387 37.106 38.487 0.010 0.000 0.906 256 N HN 0.682 nan 8.380 nan 0.000 0.541 257 S N -1.214 114.501 115.700 0.025 0.000 2.599 257 S HA 0.790 5.260 4.470 -0.001 0.000 0.294 257 S C 1.208 175.833 174.600 0.042 0.000 1.094 257 S CA -0.346 57.882 58.200 0.046 0.000 0.931 257 S CB 1.720 64.949 63.200 0.047 0.000 1.093 257 S HN 0.401 nan 8.310 nan 0.000 0.488 258 A N 1.553 124.413 122.820 0.068 0.000 1.930 258 A HA 0.060 4.380 4.320 -0.001 0.000 0.217 258 A C 0.615 178.207 177.584 0.014 0.000 1.175 258 A CA 1.031 53.069 52.037 0.002 0.000 0.627 258 A CB -0.304 18.641 19.000 -0.092 0.000 0.815 258 A HN 0.738 nan 8.150 nan 0.000 0.443 259 N N -2.548 116.180 118.700 0.047 0.000 2.321 259 N HA 0.419 5.159 4.740 -0.001 0.000 0.290 259 N C 0.609 176.138 175.510 0.031 0.000 1.212 259 N CA 0.158 53.248 53.050 0.068 0.000 0.767 259 N CB 1.719 40.255 38.487 0.082 0.000 1.494 259 N HN 0.079 nan 8.380 nan 0.000 0.479 260 G N 0.180 108.985 108.800 0.007 0.000 2.682 260 G HA2 0.155 4.114 3.960 -0.001 0.000 0.221 260 G HA3 0.155 4.114 3.960 -0.001 0.000 0.221 260 G C -0.121 174.721 174.900 -0.098 0.000 1.386 260 G CA 0.374 45.453 45.100 -0.036 0.000 0.909 260 G HN 0.341 nan 8.290 nan 0.000 0.558 261 V N 0.693 120.485 119.914 -0.204 0.000 2.459 261 V HA 0.673 4.792 4.120 -0.001 0.000 0.295 261 V C -0.184 175.719 176.094 -0.318 0.000 1.029 261 V CA -0.686 61.340 62.300 -0.457 0.000 0.874 261 V CB 1.485 32.817 31.823 -0.818 0.000 0.985 261 V HN 0.503 nan 8.190 nan 0.000 0.438 262 R N 4.478 124.836 120.500 -0.236 0.000 2.604 262 R HA 0.724 5.064 4.340 -0.001 0.000 0.281 262 R C -1.913 174.344 176.300 -0.071 0.000 1.020 262 R CA -0.602 55.422 56.100 -0.127 0.000 0.899 262 R CB 1.800 32.060 30.300 -0.067 0.000 1.205 262 R HN 0.708 nan 8.270 nan 0.000 0.450 263 I N 3.927 124.455 120.570 -0.070 0.000 2.447 263 I HA 0.388 4.557 4.170 -0.001 0.000 0.287 263 I C -0.711 175.374 176.117 -0.054 0.000 1.023 263 I CA -0.785 60.490 61.300 -0.041 0.000 1.083 263 I CB 2.076 40.062 38.000 -0.024 0.000 1.245 263 I HN 0.445 nan 8.210 nan 0.000 0.434 264 K N 4.566 124.910 120.400 -0.093 0.000 2.426 264 K HA 0.600 4.920 4.320 -0.001 0.000 0.254 264 K C -0.608 175.944 176.600 -0.080 0.000 0.936 264 K CA -0.702 55.506 56.287 -0.131 0.000 0.801 264 K CB 2.540 34.773 32.500 -0.445 0.000 1.139 264 K HN 0.683 nan 8.250 nan 0.000 0.424 265 T N -0.457 114.109 114.554 0.020 0.000 2.908 265 T HA 0.566 4.916 4.350 -0.001 0.000 0.290 265 T C 0.058 174.835 174.700 0.127 0.000 1.034 265 T CA -0.860 61.268 62.100 0.047 0.000 1.010 265 T CB 0.846 69.744 68.868 0.050 0.000 1.068 265 T HN 0.356 nan 8.240 nan 0.000 0.481 266 I N 2.697 123.335 120.570 0.112 0.000 2.395 266 I HA 0.215 4.385 4.170 -0.001 0.000 0.289 266 I C -0.002 176.218 176.117 0.172 0.000 1.023 266 I CA -0.978 60.422 61.300 0.167 0.000 1.350 266 I CB 0.626 38.693 38.000 0.111 0.000 1.409 266 I HN 0.676 nan 8.210 nan 0.000 0.507 267 Y N 7.583 127.927 120.300 0.073 0.000 2.721 267 Y HA -0.103 4.446 4.550 -0.001 0.000 0.329 267 Y C 1.020 176.937 175.900 0.028 0.000 1.211 267 Y CA -0.161 57.964 58.100 0.041 0.000 1.512 267 Y CB 0.043 38.521 38.460 0.030 0.000 1.249 267 Y HN 0.569 nan 8.280 nan 0.000 0.549 268 K N 2.240 122.360 120.400 -0.466 0.000 3.209 268 K HA -0.232 4.088 4.320 -0.001 0.000 0.289 268 K C -0.335 176.157 176.600 -0.180 0.000 1.191 268 K CA 1.000 57.023 56.287 -0.439 0.000 0.851 268 K CB -0.868 31.260 32.500 -0.620 0.000 1.242 268 K HN 0.667 nan 8.250 nan 0.000 0.480 269 E N 0.454 120.600 120.200 -0.089 0.000 2.285 269 E HA 0.404 4.753 4.350 -0.001 0.000 0.254 269 E C 0.484 177.063 176.600 -0.034 0.000 1.011 269 E CA -0.216 56.158 56.400 -0.043 0.000 0.873 269 E CB 1.600 31.295 29.700 -0.008 0.000 1.229 269 E HN 0.265 nan 8.360 nan 0.000 0.422 270 T N -2.669 111.871 114.554 -0.024 0.000 2.916 270 T HA 0.846 5.195 4.350 -0.001 0.000 0.292 270 T C 0.252 174.944 174.700 -0.013 0.000 1.055 270 T CA -0.287 61.801 62.100 -0.020 0.000 1.009 270 T CB 2.089 70.944 68.868 -0.022 0.000 1.118 270 T HN 0.639 nan 8.240 nan 0.000 0.497 271 G N 0.251 109.045 108.800 -0.010 0.000 2.344 271 G HA2 0.435 4.395 3.960 -0.001 0.000 0.282 271 G HA3 0.435 4.395 3.960 -0.001 0.000 0.282 271 G C -2.336 172.561 174.900 -0.004 0.000 1.281 271 G CA -0.504 44.590 45.100 -0.010 0.000 0.877 271 G HN 0.913 nan 8.290 nan 0.000 0.494 272 D N -1.113 119.284 120.400 -0.005 0.000 2.937 272 D HA 0.533 5.173 4.640 -0.001 0.000 0.215 272 D C -1.141 175.159 176.300 -0.001 0.000 1.274 272 D CA -0.137 53.865 54.000 0.003 0.000 0.869 272 D CB 2.145 42.945 40.800 -0.001 0.000 1.675 272 D HN 0.531 nan 8.370 nan 0.000 0.538 273 V N 2.921 122.843 119.914 0.013 0.000 2.407 273 V HA 0.742 4.862 4.120 -0.001 0.000 0.291 273 V C -0.202 175.901 176.094 0.015 0.000 1.018 273 V CA -0.471 61.831 62.300 0.004 0.000 0.842 273 V CB 1.200 33.028 31.823 0.010 0.000 0.996 273 V HN 0.662 nan 8.190 nan 0.000 0.426 274 S N 2.430 118.126 115.700 -0.005 0.000 2.579 274 S HA 0.697 5.167 4.470 -0.001 0.000 0.272 274 S C -0.595 173.991 174.600 -0.023 0.000 1.141 274 S CA -0.765 57.438 58.200 0.004 0.000 0.843 274 S CB 2.029 65.239 63.200 0.017 0.000 1.122 274 S HN 0.804 nan 8.310 nan 0.000 0.468 275 E N 0.439 120.628 120.200 -0.018 0.000 2.260 275 E HA -0.120 4.230 4.350 -0.001 0.000 0.204 275 E C -0.892 175.666 176.600 -0.070 0.000 1.319 275 E CA 0.467 56.847 56.400 -0.033 0.000 0.679 275 E CB -1.285 28.399 29.700 -0.028 0.000 1.158 275 E HN 0.559 nan 8.360 nan 0.000 0.376 276 I N 1.082 121.599 120.570 -0.089 0.000 2.433 276 I HA 0.339 4.509 4.170 -0.001 0.000 0.292 276 I C 0.605 176.639 176.117 -0.139 0.000 1.001 276 I CA -0.254 60.960 61.300 -0.143 0.000 1.119 276 I CB 1.839 39.756 38.000 -0.139 0.000 1.289 276 I HN -0.069 nan 8.210 nan 0.000 0.438 277 T N 6.106 120.544 114.554 -0.194 0.000 2.841 277 T HA 0.507 4.857 4.350 -0.001 0.000 0.285 277 T C -0.952 173.609 174.700 -0.230 0.000 0.991 277 T CA -0.382 61.632 62.100 -0.144 0.000 0.966 277 T CB 0.932 69.740 68.868 -0.100 0.000 0.962 277 T HN 0.197 nan 8.240 nan 0.000 0.438 278 Y N 1.672 121.899 120.300 -0.122 0.000 2.334 278 Y HA 0.574 5.124 4.550 -0.001 0.000 0.336 278 Y C 0.548 176.381 175.900 -0.112 0.000 0.960 278 Y CA -0.497 57.532 58.100 -0.119 0.000 1.164 278 Y CB 1.790 40.154 38.460 -0.160 0.000 1.155 278 Y HN 0.550 nan 8.280 nan 0.000 0.478 279 S N 3.868 119.598 115.700 0.050 0.000 2.614 279 S HA 0.392 4.862 4.470 -0.001 0.000 0.288 279 S C -0.960 173.649 174.600 0.016 0.000 1.137 279 S CA -0.762 57.443 58.200 0.009 0.000 0.992 279 S CB 0.243 63.438 63.200 -0.009 0.000 1.026 279 S HN 0.801 nan 8.310 nan 0.000 0.486 280 N N 2.508 121.207 118.700 -0.002 0.000 2.696 280 N HA -0.122 4.617 4.740 -0.001 0.000 0.256 280 N C -0.982 174.539 175.510 0.019 0.000 1.031 280 N CA 0.776 53.827 53.050 0.001 0.000 0.730 280 N CB -1.130 37.359 38.487 0.003 0.000 0.894 280 N HN 0.550 nan 8.380 nan 0.000 0.544 281 I N 0.367 120.945 120.570 0.014 0.000 2.336 281 I HA 0.253 4.423 4.170 -0.001 0.000 0.292 281 I C 0.764 176.883 176.117 0.002 0.000 0.991 281 I CA -0.228 61.088 61.300 0.027 0.000 1.227 281 I CB 1.572 39.591 38.000 0.031 0.000 1.366 281 I HN 0.193 nan 8.210 nan 0.000 0.466 282 Q N 6.481 126.290 119.800 0.015 0.000 2.312 282 Q HA 0.683 5.023 4.340 -0.001 0.000 0.263 282 Q C -1.743 174.263 176.000 0.010 0.000 0.995 282 Q CA -0.655 55.152 55.803 0.007 0.000 0.853 282 Q CB 2.150 30.896 28.738 0.013 0.000 1.300 282 Q HN 0.591 nan 8.270 nan 0.000 0.448 283 L N 2.224 123.448 121.223 0.002 0.000 2.346 283 L HA 0.672 5.012 4.340 -0.001 0.000 0.274 283 L C -0.671 176.203 176.870 0.006 0.000 1.007 283 L CA -0.794 54.048 54.840 0.003 0.000 0.818 283 L CB 2.140 44.195 42.059 -0.006 0.000 1.284 283 L HN 0.727 nan 8.230 nan 0.000 0.424 284 S N -0.672 115.034 115.700 0.009 0.000 2.536 284 S HA 0.652 5.122 4.470 -0.001 0.000 0.271 284 S C 0.245 174.850 174.600 0.007 0.000 1.134 284 S CA -0.205 58.000 58.200 0.008 0.000 0.897 284 S CB 1.777 64.984 63.200 0.010 0.000 1.094 284 S HN 1.137 nan 8.310 nan 0.000 0.473 285 G N 1.684 110.486 108.800 0.003 0.000 2.305 285 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.287 285 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.287 285 G C -0.023 174.876 174.900 -0.002 0.000 1.036 285 G CA 0.082 45.182 45.100 0.000 0.000 0.887 285 G HN 0.793 nan 8.290 nan 0.000 0.505 286 I N 1.230 121.798 120.570 -0.003 0.000 2.496 286 I HA 0.182 4.352 4.170 -0.001 0.000 0.285 286 I C 1.829 177.931 176.117 -0.025 0.000 1.080 286 I CA 0.958 62.254 61.300 -0.006 0.000 1.404 286 I CB 0.662 38.663 38.000 0.002 0.000 1.403 286 I HN 0.338 nan 8.210 nan 0.000 0.539 287 T N -0.028 114.504 114.554 -0.037 0.000 3.015 287 T HA 0.062 4.412 4.350 -0.001 0.000 0.250 287 T C 0.934 175.557 174.700 -0.130 0.000 1.057 287 T CA 0.174 62.235 62.100 -0.065 0.000 1.066 287 T CB 0.587 69.426 68.868 -0.048 0.000 0.959 287 T HN 0.493 nan 8.240 nan 0.000 0.488 288 D N -0.078 120.223 120.400 -0.166 0.000 3.194 288 D HA 0.227 4.867 4.640 -0.001 0.000 0.290 288 D C -0.946 175.017 176.300 -0.562 0.000 1.280 288 D CA 0.266 54.036 54.000 -0.383 0.000 1.058 288 D CB 0.689 41.291 40.800 -0.330 0.000 1.241 288 D HN 0.356 nan 8.370 nan 0.000 0.421 289 Y N -0.756 119.539 120.300 -0.008 0.000 2.433 289 Y HA 0.499 5.049 4.550 -0.001 0.000 0.337 289 Y C 1.072 176.975 175.900 0.005 0.000 1.026 289 Y CA -0.648 57.462 58.100 0.016 0.000 1.037 289 Y CB 2.300 40.792 38.460 0.055 0.000 1.245 289 Y HN -0.043 nan 8.280 nan 0.000 0.443 290 G N 2.370 111.276 108.800 0.176 0.000 2.434 290 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.214 290 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.214 290 G C 0.181 175.107 174.900 0.044 0.000 1.202 290 G CA 0.635 45.785 45.100 0.082 0.000 0.788 290 G HN 0.494 nan 8.290 nan 0.000 0.539 291 I N -0.131 120.487 120.570 0.080 0.000 2.466 291 I HA 0.488 4.657 4.170 -0.001 0.000 0.289 291 I C -1.335 174.821 176.117 0.065 0.000 1.026 291 I CA -0.744 60.562 61.300 0.009 0.000 1.078 291 I CB 2.821 40.833 38.000 0.019 0.000 1.249 291 I HN -0.041 nan 8.210 nan 0.000 0.429 292 V N 8.295 128.190 119.914 -0.032 0.000 2.525 292 V HA 0.599 4.718 4.120 -0.001 0.000 0.299 292 V C -1.108 174.924 176.094 -0.103 0.000 1.034 292 V CA -0.209 62.019 62.300 -0.121 0.000 0.863 292 V CB 1.853 33.474 31.823 -0.336 0.000 0.999 292 V HN 0.580 nan 8.190 nan 0.000 0.423 293 I N 7.331 127.850 120.570 -0.085 0.000 2.468 293 I HA 0.563 4.732 4.170 -0.001 0.000 0.284 293 I C -0.537 175.533 176.117 -0.079 0.000 1.038 293 I CA -0.257 61.027 61.300 -0.027 0.000 1.083 293 I CB 1.770 39.825 38.000 0.092 0.000 1.223 293 I HN 0.812 nan 8.210 nan 0.000 0.443 294 E N 5.501 125.673 120.200 -0.046 0.000 2.331 294 E HA 0.413 4.763 4.350 -0.001 0.000 0.275 294 E C -1.264 175.374 176.600 0.064 0.000 0.895 294 E CA -0.857 55.511 56.400 -0.054 0.000 0.753 294 E CB 1.880 31.529 29.700 -0.085 0.000 1.216 294 E HN 0.485 nan 8.360 nan 0.000 0.434 295 Q N 1.307 121.139 119.800 0.053 0.000 2.186 295 Q HA 0.077 4.416 4.340 -0.001 0.000 0.241 295 Q C -0.556 175.534 176.000 0.151 0.000 0.849 295 Q CA -0.009 55.856 55.803 0.103 0.000 1.053 295 Q CB 0.379 29.163 28.738 0.076 0.000 1.146 295 Q HN 0.552 nan 8.270 nan 0.000 0.475 296 D N -1.265 119.221 120.400 0.143 0.000 2.623 296 D HA -0.015 4.625 4.640 -0.001 0.000 0.252 296 D C -0.561 175.758 176.300 0.031 0.000 1.294 296 D CA -0.473 53.567 54.000 0.067 0.000 0.824 296 D CB -0.261 40.500 40.800 -0.064 0.000 1.070 296 D HN 0.002 nan 8.370 nan 0.000 0.487 297 Y N 1.567 121.904 120.300 0.061 0.000 2.377 297 Y HA 0.330 4.880 4.550 -0.001 0.000 0.330 297 Y C 0.622 176.575 175.900 0.089 0.000 1.108 297 Y CA 0.064 58.197 58.100 0.055 0.000 1.308 297 Y CB 0.963 39.450 38.460 0.045 0.000 1.216 297 Y HN 0.003 nan 8.280 nan 0.000 0.518 298 E N 3.304 123.570 120.200 0.109 0.000 2.275 298 E HA 0.242 4.592 4.350 -0.001 0.000 0.270 298 E C -0.768 175.895 176.600 0.105 0.000 0.882 298 E CA -0.679 55.799 56.400 0.130 0.000 0.758 298 E CB 0.705 30.465 29.700 0.100 0.000 1.195 298 E HN 0.707 nan 8.360 nan 0.000 0.419 299 N N 3.007 121.776 118.700 0.116 0.000 2.708 299 N HA -0.265 4.475 4.740 -0.001 0.000 0.251 299 N C 0.629 176.210 175.510 0.120 0.000 1.017 299 N CA 1.468 54.576 53.050 0.098 0.000 0.742 299 N CB -1.335 37.193 38.487 0.068 0.000 0.943 299 N HN 0.977 nan 8.380 nan 0.000 0.539 300 G N -2.402 106.516 108.800 0.195 0.000 2.179 300 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.260 300 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.260 300 G C 0.008 175.097 174.900 0.314 0.000 0.977 300 G CA 0.644 45.903 45.100 0.265 0.000 0.641 300 G HN 0.617 nan 8.290 nan 0.000 0.533 301 S N 0.660 116.417 115.700 0.095 0.000 2.570 301 S HA 0.706 5.176 4.470 -0.001 0.000 0.286 301 S C -2.964 171.294 174.600 -0.570 0.000 1.099 301 S CA -1.080 57.017 58.200 -0.172 0.000 0.913 301 S CB 2.947 66.105 63.200 -0.070 0.000 1.085 301 S HN 0.096 nan 8.310 nan 0.000 0.480 302 P HA 0.194 nan 4.420 nan 0.000 0.276 302 P C 0.725 177.843 177.300 -0.304 0.000 1.235 302 P CA -0.258 62.459 63.100 -0.638 0.000 0.772 302 P CB 0.459 31.892 31.700 -0.445 0.000 0.871 303 T N -0.358 114.035 114.554 -0.269 0.000 3.043 303 T HA 0.166 4.516 4.350 -0.001 0.000 0.263 303 T C 1.462 176.053 174.700 -0.182 0.000 1.094 303 T CA 0.925 62.886 62.100 -0.232 0.000 1.127 303 T CB -0.828 67.826 68.868 -0.358 0.000 0.905 303 T HN 0.575 nan 8.240 nan 0.000 0.490 304 G N 0.487 109.202 108.800 -0.141 0.000 2.217 304 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.246 304 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.246 304 G C 0.238 175.089 174.900 -0.081 0.000 0.990 304 G CA 0.168 45.228 45.100 -0.066 0.000 0.627 304 G HN 0.775 nan 8.290 nan 0.000 0.522 305 T N 3.960 118.409 114.554 -0.175 0.000 2.815 305 T HA 0.609 4.958 4.350 -0.001 0.000 0.289 305 T C -2.520 172.106 174.700 -0.123 0.000 1.000 305 T CA -0.839 61.165 62.100 -0.159 0.000 0.958 305 T CB 3.112 71.841 68.868 -0.232 0.000 0.944 305 T HN 0.207 nan 8.240 nan 0.000 0.442 306 P HA 0.401 nan 4.420 nan 0.000 0.279 306 P C -0.579 176.854 177.300 0.222 0.000 1.252 306 P CA -0.495 62.665 63.100 0.101 0.000 0.811 306 P CB 1.047 32.765 31.700 0.031 0.000 1.035 307 S N -0.915 114.928 115.700 0.238 0.000 2.751 307 S HA 0.603 5.073 4.470 -0.001 0.000 0.310 307 S C 0.629 175.261 174.600 0.053 0.000 1.128 307 S CA -0.216 58.063 58.200 0.131 0.000 0.931 307 S CB 0.756 63.953 63.200 -0.005 0.000 1.177 307 S HN 0.556 nan 8.310 nan 0.000 0.530 308 T N -3.966 110.594 114.554 0.009 0.000 3.091 308 T HA 0.351 4.701 4.350 -0.001 0.000 0.277 308 T C 1.330 176.026 174.700 -0.006 0.000 0.996 308 T CA 0.268 62.369 62.100 0.002 0.000 0.897 308 T CB -0.230 68.633 68.868 -0.008 0.000 1.109 308 T HN 0.822 nan 8.240 nan 0.000 0.534 309 G N 1.455 110.246 108.800 -0.016 0.000 2.920 309 G HA2 0.308 4.267 3.960 -0.001 0.000 0.208 309 G HA3 0.308 4.267 3.960 -0.001 0.000 0.208 309 G C 0.459 175.356 174.900 -0.006 0.000 1.159 309 G CA -0.041 45.047 45.100 -0.020 0.000 0.784 309 G HN 0.628 nan 8.290 nan 0.000 0.535 310 I N 1.812 122.387 120.570 0.009 0.000 2.555 310 I HA 0.238 4.408 4.170 -0.001 0.000 0.275 310 I C -2.513 173.624 176.117 0.035 0.000 1.082 310 I CA -2.093 59.218 61.300 0.019 0.000 1.167 310 I CB 2.148 40.161 38.000 0.023 0.000 1.312 310 I HN -0.170 nan 8.210 nan 0.000 0.493 311 P HA 0.162 nan 4.420 nan 0.000 0.268 311 P C -0.452 176.900 177.300 0.086 0.000 1.205 311 P CA 0.260 63.392 63.100 0.053 0.000 0.771 311 P CB 0.674 32.398 31.700 0.039 0.000 0.858 312 I N 2.745 123.405 120.570 0.151 0.000 2.405 312 I HA 0.289 4.459 4.170 -0.001 0.000 0.280 312 I C 0.422 176.763 176.117 0.372 0.000 1.027 312 I CA -0.199 61.239 61.300 0.230 0.000 1.161 312 I CB 1.156 39.338 38.000 0.304 0.000 1.300 312 I HN 0.319 nan 8.210 nan 0.000 0.463 313 T N 0.051 114.754 114.554 0.247 0.000 2.916 313 T HA 0.437 4.786 4.350 -0.001 0.000 0.292 313 T C -0.112 174.702 174.700 0.190 0.000 1.055 313 T CA -0.674 61.590 62.100 0.273 0.000 1.009 313 T CB 1.944 70.903 68.868 0.152 0.000 1.118 313 T HN 0.538 nan 8.240 nan 0.000 0.497 314 D N 0.044 120.580 120.400 0.226 0.000 2.746 314 D HA -0.145 4.494 4.640 -0.001 0.000 0.241 314 D C -0.716 175.607 176.300 0.039 0.000 1.140 314 D CA 0.397 54.475 54.000 0.130 0.000 0.707 314 D CB -1.329 39.515 40.800 0.073 0.000 1.034 314 D HN 0.572 nan 8.370 nan 0.000 0.423 315 V N 1.489 121.383 119.914 -0.034 0.000 2.394 315 V HA 0.497 4.617 4.120 -0.001 0.000 0.282 315 V C 0.900 176.934 176.094 -0.100 0.000 1.031 315 V CA -0.209 61.936 62.300 -0.259 0.000 0.881 315 V CB 1.976 33.287 31.823 -0.854 0.000 0.982 315 V HN 0.294 nan 8.190 nan 0.000 0.451 316 T N 4.792 119.314 114.554 -0.052 0.000 2.779 316 T HA 0.536 4.885 4.350 -0.001 0.000 0.280 316 T C -0.442 174.244 174.700 -0.023 0.000 0.987 316 T CA -0.307 61.797 62.100 0.008 0.000 0.966 316 T CB 1.489 70.362 68.868 0.007 0.000 0.933 316 T HN 0.326 nan 8.240 nan 0.000 0.442 317 V N 3.789 123.675 119.914 -0.046 0.000 2.378 317 V HA 0.474 4.594 4.120 -0.001 0.000 0.288 317 V C -0.612 175.373 176.094 -0.182 0.000 1.016 317 V CA -0.681 61.497 62.300 -0.203 0.000 0.840 317 V CB 1.597 33.063 31.823 -0.596 0.000 0.994 317 V HN 0.844 nan 8.190 nan 0.000 0.431 318 D N 4.220 124.546 120.400 -0.124 0.000 2.346 318 D HA 0.532 5.171 4.640 -0.001 0.000 0.255 318 D C 0.173 176.425 176.300 -0.081 0.000 1.276 318 D CA 0.476 54.425 54.000 -0.085 0.000 0.941 318 D CB 0.921 41.700 40.800 -0.036 0.000 1.199 318 D HN 0.943 nan 8.370 nan 0.000 0.537 319 G N 1.827 110.561 108.800 -0.110 0.000 2.858 319 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.266 319 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.266 319 G C -0.770 174.074 174.900 -0.093 0.000 1.023 319 G CA -0.211 44.840 45.100 -0.082 0.000 1.172 319 G HN 0.546 nan 8.290 nan 0.000 0.523 320 V N 2.887 122.723 119.914 -0.130 0.000 2.409 320 V HA 0.872 4.992 4.120 -0.001 0.000 0.290 320 V C 0.547 176.589 176.094 -0.086 0.000 1.017 320 V CA 0.169 62.396 62.300 -0.122 0.000 0.841 320 V CB 1.697 33.400 31.823 -0.201 0.000 1.003 320 V HN 1.370 nan 8.190 nan 0.000 0.426 321 T N 1.132 115.656 114.554 -0.050 0.000 2.887 321 T HA 1.010 5.359 4.350 -0.001 0.000 0.292 321 T C 0.019 174.709 174.700 -0.018 0.000 1.087 321 T CA -0.125 61.958 62.100 -0.029 0.000 1.009 321 T CB 2.351 71.207 68.868 -0.019 0.000 1.203 321 T HN 1.670 nan 8.240 nan 0.000 0.518 322 G N 0.535 109.330 108.800 -0.008 0.000 2.302 322 G HA2 0.401 4.361 3.960 -0.001 0.000 0.276 322 G HA3 0.401 4.361 3.960 -0.001 0.000 0.276 322 G C -0.568 174.333 174.900 0.001 0.000 1.316 322 G CA -0.159 44.940 45.100 -0.002 0.000 0.988 322 G HN 1.723 nan 8.290 nan 0.000 0.479 323 T N -1.512 113.043 114.554 0.002 0.000 2.856 323 T HA 0.763 5.112 4.350 -0.001 0.000 0.283 323 T C -0.775 173.926 174.700 0.002 0.000 1.008 323 T CA -0.661 61.441 62.100 0.003 0.000 0.997 323 T CB 1.992 70.862 68.868 0.003 0.000 0.992 323 T HN 0.750 nan 8.240 nan 0.000 0.454 324 L N 2.140 123.363 121.223 0.001 0.000 2.342 324 L HA 0.569 4.908 4.340 -0.001 0.000 0.271 324 L C 0.417 177.280 176.870 -0.011 0.000 1.008 324 L CA -0.672 54.165 54.840 -0.005 0.000 0.818 324 L CB 1.799 43.856 42.059 -0.002 0.000 1.296 324 L HN 0.697 nan 8.230 nan 0.000 0.427 325 E N 0.672 120.860 120.200 -0.020 0.000 2.369 325 E HA 0.052 4.402 4.350 -0.001 0.000 0.255 325 E C 0.179 176.761 176.600 -0.030 0.000 1.172 325 E CA -0.141 56.245 56.400 -0.023 0.000 0.932 325 E CB 0.644 30.327 29.700 -0.028 0.000 1.040 325 E HN 0.633 nan 8.360 nan 0.000 0.454 326 D N -0.424 119.959 120.400 -0.028 0.000 2.264 326 D HA -0.145 4.495 4.640 -0.001 0.000 0.208 326 D C 0.365 176.640 176.300 -0.042 0.000 0.966 326 D CA 0.900 54.882 54.000 -0.029 0.000 0.864 326 D CB 0.009 40.796 40.800 -0.022 0.000 0.933 326 D HN 0.200 nan 8.370 nan 0.000 0.499 327 D N 0.179 120.546 120.400 -0.056 0.000 2.349 327 D HA 0.229 4.869 4.640 -0.001 0.000 0.214 327 D C 0.485 176.714 176.300 -0.117 0.000 1.063 327 D CA 0.035 53.987 54.000 -0.079 0.000 0.847 327 D CB 0.355 41.108 40.800 -0.079 0.000 0.933 327 D HN 0.293 nan 8.370 nan 0.000 0.513 328 A N 0.331 123.088 122.820 -0.106 0.000 2.304 328 A HA 0.494 4.814 4.320 -0.001 0.000 0.271 328 A C 0.384 177.901 177.584 -0.110 0.000 1.091 328 A CA -0.095 51.856 52.037 -0.143 0.000 0.812 328 A CB 0.706 19.651 19.000 -0.091 0.000 1.056 328 A HN -0.044 nan 8.150 nan 0.000 0.489 329 T N 1.677 116.153 114.554 -0.130 0.000 2.794 329 T HA 0.275 4.624 4.350 -0.001 0.000 0.280 329 T C 1.123 175.895 174.700 0.121 0.000 0.987 329 T CA -0.371 61.735 62.100 0.009 0.000 0.993 329 T CB 1.445 70.343 68.868 0.051 0.000 0.939 329 T HN 0.720 nan 8.240 nan 0.000 0.449 330 Q N 1.373 121.243 119.800 0.117 0.000 1.975 330 Q HA -0.014 4.325 4.340 -0.001 0.000 0.205 330 Q C 0.216 176.331 176.000 0.192 0.000 0.990 330 Q CA 1.100 56.980 55.803 0.128 0.000 0.845 330 Q CB 0.138 28.942 28.738 0.109 0.000 0.913 330 Q HN 0.378 nan 8.270 nan 0.000 0.420 331 V N -0.159 119.894 119.914 0.233 0.000 2.686 331 V HA 0.277 4.397 4.120 -0.001 0.000 0.306 331 V C -1.617 174.663 176.094 0.311 0.000 1.065 331 V CA -0.885 61.581 62.300 0.275 0.000 0.894 331 V CB 1.772 33.785 31.823 0.316 0.000 1.004 331 V HN 0.181 nan 8.190 nan 0.000 0.424 332 Y N 5.768 126.123 120.300 0.092 0.000 2.329 332 Y HA 0.726 5.275 4.550 -0.001 0.000 0.328 332 Y C -0.970 174.917 175.900 -0.022 0.000 0.992 332 Y CA -1.517 56.585 58.100 0.003 0.000 1.151 332 Y CB 1.512 39.886 38.460 -0.144 0.000 1.150 332 Y HN 0.577 nan 8.280 nan 0.000 0.450 333 I N 7.730 128.171 120.570 -0.215 0.000 2.410 333 I HA 0.328 4.498 4.170 -0.001 0.000 0.286 333 I C -1.283 174.589 176.117 -0.409 0.000 1.009 333 I CA -0.809 60.352 61.300 -0.232 0.000 1.111 333 I CB 1.811 39.772 38.000 -0.065 0.000 1.262 333 I HN 0.511 nan 8.210 nan 0.000 0.443 334 L N 7.814 128.755 121.223 -0.469 0.000 2.457 334 L HA 0.492 4.832 4.340 -0.001 0.000 0.252 334 L C -0.811 175.956 176.870 -0.173 0.000 1.132 334 L CA 0.122 54.736 54.840 -0.377 0.000 0.938 334 L CB 0.472 42.229 42.059 -0.504 0.000 1.246 334 L HN 0.602 nan 8.230 nan 0.000 0.476 335 c N 1.992 120.512 118.600 -0.133 0.000 2.365 335 c HA 0.814 5.384 4.570 -0.001 0.000 0.349 335 c C 1.290 175.342 174.090 -0.064 0.000 1.191 335 c CA -0.578 55.701 56.329 -0.082 0.000 2.114 335 c CB 1.004 43.435 42.510 -0.132 0.000 2.367 335 c HN 0.890 nan 8.230 nan 0.000 0.530 336 G N 1.466 110.249 108.800 -0.028 0.000 2.667 336 G HA2 0.336 4.295 3.960 -0.001 0.000 0.250 336 G HA3 0.336 4.295 3.960 -0.001 0.000 0.250 336 G C -0.311 174.562 174.900 -0.044 0.000 1.212 336 G CA -0.172 44.919 45.100 -0.015 0.000 0.874 336 G HN 0.868 nan 8.290 nan 0.000 0.561 337 D N -0.707 119.671 120.400 -0.037 0.000 2.358 337 D HA 0.336 4.976 4.640 -0.001 0.000 0.258 337 D C 1.120 177.388 176.300 -0.054 0.000 1.223 337 D CA 0.313 54.281 54.000 -0.052 0.000 0.886 337 D CB 0.643 41.418 40.800 -0.040 0.000 1.120 337 D HN 1.128 nan 8.370 nan 0.000 0.482 338 G N 2.629 111.382 108.800 -0.077 0.000 2.179 338 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.260 338 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.260 338 G C 0.816 175.676 174.900 -0.066 0.000 0.977 338 G CA 0.560 45.616 45.100 -0.074 0.000 0.641 338 G HN 0.863 nan 8.290 nan 0.000 0.533 339 S N -1.830 113.832 115.700 -0.063 0.000 2.556 339 S HA 0.459 4.928 4.470 -0.001 0.000 0.216 339 S C 0.674 175.264 174.600 -0.017 0.000 0.970 339 S CA 0.422 58.605 58.200 -0.028 0.000 0.912 339 S CB 0.333 63.530 63.200 -0.005 0.000 0.790 339 S HN 0.794 nan 8.310 nan 0.000 0.504 340 c N 2.882 121.421 118.600 -0.101 0.000 2.369 340 c HA 0.917 5.486 4.570 -0.001 0.000 0.322 340 c C 0.203 174.084 174.090 -0.347 0.000 1.258 340 c CA -0.688 55.549 56.329 -0.152 0.000 1.487 340 c CB 0.519 42.816 42.510 -0.355 0.000 2.165 340 c HN 0.648 nan 8.230 nan 0.000 0.483 341 S N 0.652 116.230 115.700 -0.203 0.000 2.588 341 S HA 0.681 5.150 4.470 -0.001 0.000 0.269 341 S C -0.985 173.636 174.600 0.035 0.000 1.157 341 S CA -0.380 57.702 58.200 -0.198 0.000 0.824 341 S CB 1.246 64.390 63.200 -0.094 0.000 1.126 341 S HN 0.955 nan 8.310 nan 0.000 0.464 342 D N -0.187 120.233 120.400 0.032 0.000 2.746 342 D HA -0.121 4.519 4.640 -0.001 0.000 0.241 342 D C -1.391 175.142 176.300 0.390 0.000 1.140 342 D CA 0.971 55.065 54.000 0.157 0.000 0.707 342 D CB -1.280 39.598 40.800 0.130 0.000 1.034 342 D HN 0.492 nan 8.370 nan 0.000 0.423 343 W N 0.400 121.723 121.300 0.038 0.000 2.512 343 W HA 0.614 5.274 4.660 -0.001 0.000 0.335 343 W C 0.446 177.035 176.519 0.116 0.000 1.088 343 W CA -0.759 56.641 57.345 0.092 0.000 1.236 343 W CB 1.220 30.742 29.460 0.104 0.000 1.307 343 W HN -0.088 nan 8.180 nan 0.000 0.567 344 T N 3.171 117.946 114.554 0.367 0.000 2.815 344 T HA 0.255 4.605 4.350 -0.001 0.000 0.289 344 T C -1.402 173.506 174.700 0.346 0.000 1.000 344 T CA -0.460 61.809 62.100 0.281 0.000 0.958 344 T CB 0.928 69.897 68.868 0.168 0.000 0.944 344 T HN 0.370 nan 8.240 nan 0.000 0.442 345 W N 4.442 125.802 121.300 0.100 0.000 2.647 345 W HA 0.542 5.201 4.660 -0.001 0.000 0.328 345 W C -0.608 175.947 176.519 0.059 0.000 1.018 345 W CA -0.662 56.734 57.345 0.085 0.000 1.245 345 W CB 1.534 31.070 29.460 0.127 0.000 1.356 345 W HN 0.749 nan 8.180 nan 0.000 0.443 346 S N 2.194 117.907 115.700 0.022 0.000 2.570 346 S HA 0.632 5.102 4.470 -0.001 0.000 0.270 346 S C 0.242 174.792 174.600 -0.084 0.000 1.149 346 S CA 0.029 58.240 58.200 0.018 0.000 0.837 346 S CB 1.383 64.611 63.200 0.045 0.000 1.124 346 S HN 1.405 nan 8.310 nan 0.000 0.465 347 G N 0.067 108.846 108.800 -0.035 0.000 2.225 347 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.267 347 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.267 347 G C 0.003 174.847 174.900 -0.094 0.000 1.024 347 G CA 0.175 45.245 45.100 -0.050 0.000 0.784 347 G HN 1.428 nan 8.290 nan 0.000 0.507 348 V N 0.894 120.734 119.914 -0.122 0.000 2.387 348 V HA 0.448 4.567 4.120 -0.001 0.000 0.260 348 V C 0.123 176.203 176.094 -0.024 0.000 1.054 348 V CA 0.236 62.458 62.300 -0.130 0.000 0.967 348 V CB 1.488 33.193 31.823 -0.196 0.000 1.036 348 V HN 0.390 nan 8.190 nan 0.000 0.481 349 D N 5.583 125.968 120.400 -0.025 0.000 2.346 349 D HA 0.417 5.056 4.640 -0.001 0.000 0.255 349 D C -0.773 175.528 176.300 0.002 0.000 1.276 349 D CA -0.232 53.769 54.000 0.002 0.000 0.941 349 D CB 0.733 41.532 40.800 -0.000 0.000 1.199 349 D HN 0.374 nan 8.370 nan 0.000 0.537 350 L N 1.620 122.852 121.223 0.015 0.000 2.334 350 L HA 0.615 4.955 4.340 -0.001 0.000 0.276 350 L C 0.071 176.953 176.870 0.019 0.000 1.014 350 L CA -0.877 53.972 54.840 0.015 0.000 0.815 350 L CB 2.037 44.111 42.059 0.024 0.000 1.268 350 L HN 0.211 nan 8.230 nan 0.000 0.428 351 S N 0.937 116.645 115.700 0.013 0.000 2.454 351 S HA 0.894 5.363 4.470 -0.001 0.000 0.306 351 S C 0.104 174.710 174.600 0.010 0.000 1.100 351 S CA -0.412 57.796 58.200 0.012 0.000 1.087 351 S CB 1.772 64.978 63.200 0.009 0.000 1.019 351 S HN 1.104 nan 8.310 nan 0.000 0.480 352 G N 0.912 109.718 108.800 0.010 0.000 2.663 352 G HA2 0.453 4.412 3.960 -0.001 0.000 0.686 352 G HA3 0.453 4.412 3.960 -0.001 0.000 0.686 352 G C 0.116 175.019 174.900 0.005 0.000 1.288 352 G CA -0.324 44.779 45.100 0.005 0.000 0.836 352 G HN 2.160 nan 8.290 nan 0.000 0.584 353 G N -0.580 108.218 108.800 -0.003 0.000 2.760 353 G HA2 0.282 4.242 3.960 -0.001 0.000 0.246 353 G HA3 0.282 4.242 3.960 -0.001 0.000 0.246 353 G C -0.195 174.704 174.900 -0.001 0.000 1.359 353 G CA 0.514 45.609 45.100 -0.008 0.000 0.861 353 G HN 1.356 nan 8.290 nan 0.000 0.541 354 K N -0.527 119.870 120.400 -0.004 0.000 2.185 354 K HA 0.689 5.009 4.320 -0.001 0.000 0.240 354 K C -0.177 176.439 176.600 0.028 0.000 0.983 354 K CA -0.638 55.651 56.287 0.003 0.000 0.873 354 K CB 1.590 34.081 32.500 -0.016 0.000 1.118 354 K HN 0.472 nan 8.250 nan 0.000 0.441 355 T N 0.834 115.407 114.554 0.032 0.000 2.837 355 T HA 0.100 4.449 4.350 -0.001 0.000 0.285 355 T C -0.034 174.698 174.700 0.053 0.000 0.984 355 T CA -0.347 61.785 62.100 0.053 0.000 1.049 355 T CB 1.278 70.174 68.868 0.046 0.000 0.947 355 T HN 0.500 nan 8.240 nan 0.000 0.472 356 S N 1.861 117.612 115.700 0.085 0.000 2.548 356 S HA 0.122 4.592 4.470 -0.001 0.000 0.277 356 S C 0.708 175.350 174.600 0.071 0.000 1.315 356 S CA -0.738 57.514 58.200 0.087 0.000 1.050 356 S CB 0.284 63.592 63.200 0.179 0.000 0.918 356 S HN 0.787 nan 8.310 nan 0.000 0.497 357 D N 3.059 123.488 120.400 0.048 0.000 2.424 357 D HA 0.190 4.830 4.640 -0.001 0.000 0.220 357 D C 0.304 176.636 176.300 0.053 0.000 1.150 357 D CA -0.209 53.815 54.000 0.040 0.000 0.831 357 D CB 0.196 41.008 40.800 0.019 0.000 0.981 357 D HN 0.325 nan 8.370 nan 0.000 0.500 358 K N 0.048 120.508 120.400 0.099 0.000 2.447 358 K HA 0.198 4.518 4.320 -0.001 0.000 0.205 358 K C 0.020 176.756 176.600 0.227 0.000 1.059 358 K CA -0.354 56.019 56.287 0.143 0.000 1.065 358 K CB 0.160 32.738 32.500 0.129 0.000 0.885 358 K HN 0.147 nan 8.250 nan 0.000 0.545 359 c N 2.156 120.862 118.600 0.175 0.000 2.689 359 c HA 0.194 4.763 4.570 -0.001 0.000 0.409 359 c C 0.619 174.704 174.090 -0.007 0.000 1.293 359 c CA -0.184 56.189 56.329 0.074 0.000 2.136 359 c CB -0.124 42.405 42.510 0.032 0.000 2.719 359 c HN 0.352 nan 8.230 nan 0.000 0.644 360 E N 1.625 121.780 120.200 -0.076 0.000 2.275 360 E HA 0.227 4.577 4.350 -0.001 0.000 0.270 360 E C -0.732 175.793 176.600 -0.125 0.000 0.882 360 E CA -0.567 55.785 56.400 -0.080 0.000 0.758 360 E CB 1.195 30.859 29.700 -0.060 0.000 1.195 360 E HN 0.679 nan 8.360 nan 0.000 0.419 361 N N 0.459 119.084 118.700 -0.125 0.000 2.725 361 N HA -0.147 4.592 4.740 -0.001 0.000 0.251 361 N C -0.511 174.850 175.510 -0.249 0.000 1.031 361 N CA 0.490 53.443 53.050 -0.161 0.000 0.720 361 N CB -1.265 37.139 38.487 -0.138 0.000 0.930 361 N HN 0.194 nan 8.380 nan 0.000 0.543 362 V N 1.028 120.789 119.914 -0.255 0.000 2.529 362 V HA 0.108 4.227 4.120 -0.001 0.000 0.292 362 V C -1.336 174.494 176.094 -0.440 0.000 1.028 362 V CA -0.772 61.310 62.300 -0.363 0.000 1.074 362 V CB 0.401 32.051 31.823 -0.288 0.000 0.958 362 V HN 0.118 nan 8.190 nan 0.000 0.481 363 P HA 0.106 nan 4.420 nan 0.000 0.266 363 P C 0.952 178.018 177.300 -0.391 0.000 1.195 363 P CA 0.184 62.905 63.100 -0.632 0.000 0.768 363 P CB 0.550 31.570 31.700 -1.132 0.000 0.838 364 S N 2.345 117.890 115.700 -0.258 0.000 2.380 364 S HA -0.166 4.304 4.470 -0.001 0.000 0.229 364 S C 2.135 176.661 174.600 -0.122 0.000 1.043 364 S CA 1.864 59.967 58.200 -0.161 0.000 1.038 364 S CB -1.058 62.078 63.200 -0.107 0.000 0.872 364 S HN 0.795 nan 8.310 nan 0.000 0.456 365 G N 0.769 109.521 108.800 -0.079 0.000 2.501 365 G HA2 0.231 4.190 3.960 -0.001 0.000 0.220 365 G HA3 0.231 4.190 3.960 -0.001 0.000 0.220 365 G C 0.280 175.156 174.900 -0.040 0.000 1.114 365 G CA 0.891 46.005 45.100 0.024 0.000 0.757 365 G HN 0.690 nan 8.290 nan 0.000 0.559 366 A N -1.305 121.341 122.820 -0.290 0.000 2.344 366 A HA 0.851 5.170 4.320 -0.001 0.000 0.307 366 A C -0.354 176.835 177.584 -0.658 0.000 1.151 366 A CA -0.241 51.300 52.037 -0.827 0.000 0.842 366 A CB 1.756 20.151 19.000 -1.008 0.000 1.350 366 A HN 0.573 nan 8.150 nan 0.000 0.459 367 S N -1.708 113.508 115.700 -0.808 0.000 2.537 367 S HA 0.511 4.981 4.470 -0.001 0.000 0.271 367 S C -0.653 173.868 174.600 -0.131 0.000 1.148 367 S CA -0.499 57.517 58.200 -0.307 0.000 0.868 367 S CB 0.600 63.742 63.200 -0.097 0.000 1.115 367 S HN 1.030 nan 8.310 nan 0.000 0.461 368 c N 0.000 118.575 118.600 -0.042 0.000 2.653 368 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 368 c CA 0.000 56.371 56.329 0.071 0.000 1.963 368 c CB 0.000 42.550 42.510 0.067 0.000 2.134 368 c HN 0.000 nan 8.230 nan 0.000 0.568