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 2ys7_1_A DATA FIRST_RESID -1 DATA SEQUENCE HXMNVLVIGR GGREHAIAWK AAQSPLVGKL YVAPGNPGIA DVAELVHIDE DATA SEQUENCE LDIEALVQFA KQQAIDLTIV GPEAPLASGI VDRFMAEGLR IFGPSQRAAL DATA SEQUENCE IEGSKAFAKE LMKKYGIPTA DHAAFTSYEE AKAYIEQKGA PIVIKADXXX DATA SEQUENCE XXXGVTVAQT VEEALAAAKA ALVDGQFGTA GSQVVIEEYL EGEEFSFMAF DATA SEQUENCE VNGEKVYPLA IAQDHKRAYD GDEGPNTGGM GAYSPVPQIS DEMMDAALEA DATA SEQUENCE ILRPAAKALA AEGRPFLGVL YAGLMATANG PKVIEFNARF GDPEAQVVLP DATA SEQUENCE RLKTDLVEAV LAVMDGKELE LEWTDEAVLG VVLAAKGYPG AYERGAEIRG DATA SEQUENCE LDRISPDALL FHAGTKREGG AWYTNGGRVL LLAAKGETLA KAKEKAYEQL DATA SEQUENCE AAIDCDGLFY RRDIGRRAIE 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.327 175.328 -0.001 0.000 0.993 -1 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 -1 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 2 N N 0.977 119.654 118.700 -0.038 0.000 2.446 2 N HA 0.626 5.372 4.740 0.010 0.000 0.265 2 N C -1.551 174.019 175.510 0.100 0.000 0.975 2 N CA -0.584 52.505 53.050 0.064 0.000 0.928 2 N CB 2.358 40.877 38.487 0.053 0.000 1.160 2 N HN 0.156 nan 8.380 nan 0.000 0.495 3 V N 2.846 122.851 119.914 0.152 0.000 2.555 3 V HA 0.449 4.575 4.120 0.010 0.000 0.302 3 V C -0.484 175.756 176.094 0.242 0.000 1.038 3 V CA -0.792 61.595 62.300 0.145 0.000 0.887 3 V CB 1.785 33.655 31.823 0.078 0.000 0.991 3 V HN 0.445 nan 8.190 nan 0.000 0.434 4 L N 5.870 127.221 121.223 0.213 0.000 2.341 4 L HA 0.775 5.121 4.340 0.010 0.000 0.278 4 L C -0.716 176.244 176.870 0.149 0.000 1.005 4 L CA -0.028 54.954 54.840 0.237 0.000 0.818 4 L CB 1.911 44.131 42.059 0.267 0.000 1.259 4 L HN 0.428 nan 8.230 nan 0.000 0.418 5 V N 6.122 126.112 119.914 0.126 0.000 2.513 5 V HA 0.501 4.627 4.120 0.010 0.000 0.299 5 V C 0.050 176.178 176.094 0.058 0.000 1.035 5 V CA -0.513 61.841 62.300 0.090 0.000 0.889 5 V CB 1.725 33.601 31.823 0.089 0.000 0.988 5 V HN 0.600 nan 8.190 nan 0.000 0.440 6 I N 4.096 124.689 120.570 0.039 0.000 2.339 6 I HA 0.830 5.006 4.170 0.010 0.000 0.290 6 I C 0.656 176.789 176.117 0.028 0.000 0.994 6 I CA 0.031 61.338 61.300 0.012 0.000 1.191 6 I CB 1.271 39.253 38.000 -0.030 0.000 1.343 6 I HN 0.870 nan 8.210 nan 0.000 0.458 7 G N 5.761 114.576 108.800 0.025 0.000 2.369 7 G HA2 0.115 4.081 3.960 0.010 0.000 0.295 7 G HA3 0.115 4.081 3.960 0.010 0.000 0.295 7 G C -0.359 174.564 174.900 0.038 0.000 1.298 7 G CA -0.508 44.614 45.100 0.038 0.000 0.940 7 G HN 0.804 nan 8.290 nan 0.000 0.536 8 R N -0.910 119.619 120.500 0.048 0.000 2.504 8 R HA 0.440 4.786 4.340 0.010 0.000 0.341 8 R C 0.821 177.159 176.300 0.064 0.000 0.905 8 R CA 0.583 56.714 56.100 0.053 0.000 1.133 8 R CB 0.402 30.736 30.300 0.057 0.000 1.704 8 R HN 1.201 nan 8.270 nan 0.000 0.503 9 G N -0.153 108.683 108.800 0.061 0.000 2.583 9 G HA2 0.411 4.377 3.960 0.010 0.000 0.280 9 G HA3 0.411 4.377 3.960 0.010 0.000 0.280 9 G C 0.714 175.660 174.900 0.077 0.000 1.376 9 G CA -0.294 44.841 45.100 0.058 0.000 1.043 9 G HN 0.094 nan 8.290 nan 0.000 0.538 10 G N -0.963 107.867 108.800 0.049 0.000 2.422 10 G HA2 -0.168 3.798 3.960 0.010 0.000 0.218 10 G HA3 -0.168 3.798 3.960 0.010 0.000 0.218 10 G C 1.691 176.532 174.900 -0.098 0.000 1.140 10 G CA 1.040 46.167 45.100 0.046 0.000 0.775 10 G HN 0.598 nan 8.290 nan 0.000 0.545 11 R N 0.506 120.950 120.500 -0.094 0.000 2.105 11 R HA -0.094 4.252 4.340 0.010 0.000 0.239 11 R C 2.194 178.421 176.300 -0.121 0.000 1.135 11 R CA 1.823 57.833 56.100 -0.150 0.000 0.967 11 R CB -0.194 30.080 30.300 -0.043 0.000 0.861 11 R HN 0.285 nan 8.270 nan 0.000 0.442 12 E N -0.832 119.363 120.200 -0.009 0.000 2.158 12 E HA -0.134 4.222 4.350 0.010 0.000 0.191 12 E C 1.679 178.340 176.600 0.102 0.000 0.982 12 E CA 1.267 57.691 56.400 0.040 0.000 0.823 12 E CB -0.280 29.456 29.700 0.061 0.000 0.766 12 E HN 0.578 nan 8.360 nan 0.000 0.468 13 H N -0.317 118.759 119.070 0.011 0.000 2.353 13 H HA -0.074 4.489 4.556 0.011 0.000 0.300 13 H C 1.929 177.331 175.328 0.124 0.000 1.090 13 H CA 1.041 57.165 56.048 0.128 0.000 1.327 13 H CB 0.173 30.081 29.762 0.243 0.000 1.383 13 H HN 0.233 nan 8.280 nan 0.000 0.508 14 A N 0.996 123.712 122.820 -0.173 0.000 1.858 14 A HA -0.145 4.181 4.320 0.010 0.000 0.216 14 A C 2.455 180.051 177.584 0.020 0.000 1.190 14 A CA 1.608 53.369 52.037 -0.459 0.000 0.617 14 A CB -0.738 17.714 19.000 -0.914 0.000 0.827 14 A HN 0.481 nan 8.150 nan 0.000 0.443 15 I N -0.261 120.271 120.570 -0.063 0.000 2.179 15 I HA -0.282 3.894 4.170 0.010 0.000 0.242 15 I C 3.001 179.170 176.117 0.088 0.000 1.088 15 I CA 1.147 62.436 61.300 -0.019 0.000 1.357 15 I CB -0.436 37.553 38.000 -0.018 0.000 1.051 15 I HN 0.359 nan 8.210 nan 0.000 0.409 16 A N 0.250 123.155 122.820 0.142 0.000 1.902 16 A HA -0.276 4.050 4.320 0.010 0.000 0.217 16 A C 2.119 179.829 177.584 0.210 0.000 1.181 16 A CA 1.680 53.809 52.037 0.153 0.000 0.623 16 A CB -1.271 17.819 19.000 0.149 0.000 0.818 16 A HN 0.692 nan 8.150 nan 0.000 0.443 17 W N 0.783 122.181 121.300 0.162 0.000 2.338 17 W HA -0.155 4.511 4.660 0.011 0.000 0.304 17 W C 1.972 178.551 176.519 0.099 0.000 1.212 17 W CA 2.070 59.525 57.345 0.184 0.000 1.264 17 W CB 0.029 29.686 29.460 0.328 0.000 1.142 17 W HN 0.107 nan 8.180 nan 0.000 0.512 18 K N 0.463 120.813 120.400 -0.084 0.000 2.103 18 K HA -0.030 4.296 4.320 0.010 0.000 0.204 18 K C 2.150 178.603 176.600 -0.244 0.000 1.052 18 K CA 1.431 57.498 56.287 -0.367 0.000 0.945 18 K CB -0.838 31.589 32.500 -0.123 0.000 0.722 18 K HN 0.241 nan 8.250 nan 0.000 0.443 19 A N 0.920 123.677 122.820 -0.104 0.000 1.930 19 A HA -0.041 4.285 4.320 0.010 0.000 0.217 19 A C 2.223 179.751 177.584 -0.094 0.000 1.175 19 A CA 1.751 53.741 52.037 -0.078 0.000 0.627 19 A CB -0.485 18.505 19.000 -0.017 0.000 0.815 19 A HN 0.294 nan 8.150 nan 0.000 0.443 20 A N -0.894 121.870 122.820 -0.093 0.000 2.178 20 A HA -0.128 4.198 4.320 0.010 0.000 0.218 20 A C 1.883 179.389 177.584 -0.131 0.000 1.157 20 A CA 1.402 53.388 52.037 -0.085 0.000 0.689 20 A CB -0.394 18.581 19.000 -0.040 0.000 0.787 20 A HN 0.679 nan 8.150 nan 0.000 0.465 21 Q N -0.656 119.021 119.800 -0.206 0.000 2.356 21 Q HA 0.125 4.471 4.340 0.010 0.000 0.205 21 Q C 0.531 176.441 176.000 -0.150 0.000 0.901 21 Q CA -0.007 55.671 55.803 -0.210 0.000 0.938 21 Q CB 0.331 28.868 28.738 -0.335 0.000 1.081 21 Q HN 0.476 nan 8.270 nan 0.000 0.517 22 S N 2.063 117.687 115.700 -0.127 0.000 2.510 22 S HA 0.098 4.574 4.470 0.010 0.000 0.279 22 S C -1.500 173.059 174.600 -0.068 0.000 1.284 22 S CA -1.475 56.667 58.200 -0.097 0.000 1.059 22 S CB 0.743 63.891 63.200 -0.087 0.000 0.901 22 S HN 0.092 nan 8.310 nan 0.000 0.491 23 P HA -0.035 nan 4.420 nan 0.000 0.230 23 P C 0.883 178.169 177.300 -0.022 0.000 1.158 23 P CA 0.536 63.612 63.100 -0.040 0.000 0.769 23 P CB 0.077 31.753 31.700 -0.039 0.000 0.807 24 L N -0.972 120.235 121.223 -0.025 0.000 2.418 24 L HA 0.030 4.376 4.340 0.010 0.000 0.218 24 L C 1.212 178.085 176.870 0.006 0.000 1.125 24 L CA 0.618 55.456 54.840 -0.003 0.000 0.835 24 L CB -1.017 41.031 42.059 -0.018 0.000 0.953 24 L HN -0.251 nan 8.230 nan 0.000 0.454 25 V N 0.388 120.294 119.914 -0.015 0.000 2.432 25 V HA 0.351 4.477 4.120 0.010 0.000 0.271 25 V C 1.365 177.453 176.094 -0.010 0.000 1.046 25 V CA 0.368 62.659 62.300 -0.015 0.000 0.945 25 V CB 0.814 32.620 31.823 -0.028 0.000 0.992 25 V HN 0.334 nan 8.190 nan 0.000 0.471 26 G N 4.855 113.649 108.800 -0.010 0.000 2.510 26 G HA2 0.122 4.088 3.960 0.010 0.000 0.212 26 G HA3 0.122 4.088 3.960 0.010 0.000 0.212 26 G C 0.418 175.301 174.900 -0.028 0.000 1.151 26 G CA 0.146 45.239 45.100 -0.011 0.000 0.817 26 G HN 0.675 nan 8.290 nan 0.000 0.534 27 K N -1.086 119.297 120.400 -0.028 0.000 2.546 27 K HA 0.659 4.985 4.320 0.010 0.000 0.264 27 K C -2.303 174.255 176.600 -0.071 0.000 0.937 27 K CA -0.992 55.243 56.287 -0.086 0.000 0.833 27 K CB 2.288 34.734 32.500 -0.090 0.000 1.378 27 K HN 0.023 nan 8.250 nan 0.000 0.432 28 L N 2.477 123.586 121.223 -0.190 0.000 2.385 28 L HA 0.559 4.905 4.340 0.010 0.000 0.273 28 L C -1.964 174.782 176.870 -0.206 0.000 0.990 28 L CA -0.342 54.449 54.840 -0.082 0.000 0.821 28 L CB 1.294 43.331 42.059 -0.036 0.000 1.279 28 L HN 0.683 nan 8.230 nan 0.000 0.412 29 Y N 3.482 123.826 120.300 0.073 0.000 2.524 29 Y HA 0.798 5.354 4.550 0.010 0.000 0.344 29 Y C -0.508 175.402 175.900 0.017 0.000 1.012 29 Y CA -1.041 57.096 58.100 0.061 0.000 1.068 29 Y CB 2.328 40.886 38.460 0.163 0.000 1.249 29 Y HN 0.284 nan 8.280 nan 0.000 0.468 30 V N 1.801 121.783 119.914 0.113 0.000 2.569 30 V HA 0.808 4.934 4.120 0.010 0.000 0.301 30 V C -0.836 175.235 176.094 -0.039 0.000 1.044 30 V CA -0.976 61.347 62.300 0.038 0.000 0.874 30 V CB 1.543 33.378 31.823 0.020 0.000 1.002 30 V HN 0.868 nan 8.190 nan 0.000 0.424 31 A N 6.797 129.583 122.820 -0.056 0.000 2.311 31 A HA 0.856 5.182 4.320 0.010 0.000 0.306 31 A C -2.026 175.532 177.584 -0.043 0.000 1.189 31 A CA -1.529 50.446 52.037 -0.104 0.000 0.791 31 A CB 1.766 20.654 19.000 -0.187 0.000 1.172 31 A HN 0.586 nan 8.150 nan 0.000 0.481 32 P HA 0.167 nan 4.420 nan 0.000 0.252 32 P C 1.002 178.290 177.300 -0.021 0.000 1.218 32 P CA 1.197 64.281 63.100 -0.026 0.000 0.807 32 P CB 0.389 32.109 31.700 0.033 0.000 1.072 33 G N 1.576 110.375 108.800 -0.001 0.000 2.601 33 G HA2 -0.212 3.754 3.960 0.010 0.000 0.252 33 G HA3 -0.212 3.754 3.960 0.010 0.000 0.252 33 G C -0.598 174.319 174.900 0.028 0.000 1.294 33 G CA 0.137 45.238 45.100 0.002 0.000 0.912 33 G HN 0.744 nan 8.290 nan 0.000 0.574 34 N N -2.185 116.524 118.700 0.015 0.000 3.020 34 N HA 0.632 5.378 4.740 0.010 0.000 0.248 34 N C -2.183 173.346 175.510 0.032 0.000 1.480 34 N CA -0.867 52.218 53.050 0.057 0.000 0.874 34 N CB 1.009 39.552 38.487 0.094 0.000 1.433 34 N HN 0.254 nan 8.380 nan 0.000 0.530 35 P HA -0.051 nan 4.420 nan 0.000 0.216 35 P C 1.296 178.610 177.300 0.023 0.000 1.153 35 P CA 2.391 65.564 63.100 0.121 0.000 0.858 35 P CB -0.132 31.736 31.700 0.280 0.000 0.789 36 G N -0.483 108.167 108.800 -0.248 0.000 2.402 36 G HA2 -0.220 3.746 3.960 0.010 0.000 0.216 36 G HA3 -0.220 3.746 3.960 0.010 0.000 0.216 36 G C 1.524 176.086 174.900 -0.564 0.000 1.162 36 G CA 0.442 45.059 45.100 -0.805 0.000 0.777 36 G HN 0.236 nan 8.290 nan 0.000 0.539 37 I N 1.499 121.752 120.570 -0.529 0.000 2.361 37 I HA -0.177 3.999 4.170 0.010 0.000 0.251 37 I C 3.157 179.144 176.117 -0.216 0.000 1.133 37 I CA 0.810 61.811 61.300 -0.499 0.000 1.413 37 I CB -0.133 37.715 38.000 -0.253 0.000 1.073 37 I HN 0.238 nan 8.210 nan 0.000 0.424 38 A N 0.072 122.814 122.820 -0.130 0.000 2.186 38 A HA -0.214 4.112 4.320 0.010 0.000 0.219 38 A C 1.747 179.308 177.584 -0.039 0.000 1.159 38 A CA 1.562 53.561 52.037 -0.063 0.000 0.680 38 A CB -0.515 18.467 19.000 -0.029 0.000 0.787 38 A HN 0.382 nan 8.150 nan 0.000 0.467 39 D N -0.714 119.662 120.400 -0.041 0.000 2.317 39 D HA -0.030 4.616 4.640 0.010 0.000 0.211 39 D C 1.616 177.942 176.300 0.044 0.000 0.966 39 D CA 1.631 55.639 54.000 0.014 0.000 0.876 39 D CB 0.356 41.180 40.800 0.041 0.000 0.927 39 D HN 0.547 nan 8.370 nan 0.000 0.519 40 V N -3.771 116.168 119.914 0.041 0.000 3.398 40 V HA 0.684 4.810 4.120 0.010 0.000 0.298 40 V C 0.249 176.358 176.094 0.025 0.000 1.496 40 V CA -0.065 62.283 62.300 0.081 0.000 1.044 40 V CB 0.450 32.399 31.823 0.210 0.000 0.880 40 V HN 0.023 nan 8.190 nan 0.000 0.443 41 A N 0.081 122.890 122.820 -0.017 0.000 2.612 41 A HA 0.677 5.003 4.320 0.010 0.000 0.293 41 A C -0.909 176.625 177.584 -0.084 0.000 1.075 41 A CA -0.432 51.571 52.037 -0.057 0.000 0.680 41 A CB 1.452 20.438 19.000 -0.024 0.000 1.279 41 A HN 0.357 nan 8.150 nan 0.000 0.411 42 E N 1.467 121.577 120.200 -0.150 0.000 2.259 42 E HA 0.463 4.819 4.350 0.010 0.000 0.281 42 E C -0.824 175.739 176.600 -0.062 0.000 1.037 42 E CA -0.345 55.979 56.400 -0.126 0.000 0.854 42 E CB 0.420 29.984 29.700 -0.226 0.000 1.051 42 E HN 0.540 nan 8.360 nan 0.000 0.409 43 L N 3.847 125.018 121.223 -0.087 0.000 2.417 43 L HA 0.285 4.631 4.340 0.010 0.000 0.268 43 L C -0.453 176.249 176.870 -0.281 0.000 1.158 43 L CA -0.760 53.974 54.840 -0.175 0.000 0.819 43 L CB 1.266 43.188 42.059 -0.228 0.000 1.112 43 L HN 0.406 nan 8.230 nan 0.000 0.458 44 V N 1.906 121.616 119.914 -0.339 0.000 2.409 44 V HA 0.176 4.302 4.120 0.010 0.000 0.290 44 V C -0.081 175.767 176.094 -0.410 0.000 1.017 44 V CA -0.707 61.343 62.300 -0.417 0.000 0.841 44 V CB 1.113 32.574 31.823 -0.604 0.000 1.003 44 V HN 0.581 nan 8.190 nan 0.000 0.426 45 H N 5.926 124.945 119.070 -0.086 0.000 3.220 45 H HA 0.400 4.962 4.556 0.010 0.000 0.225 45 H C -0.229 175.062 175.328 -0.062 0.000 1.869 45 H CA 0.372 56.389 56.048 -0.052 0.000 1.428 45 H CB -0.118 29.633 29.762 -0.019 0.000 1.792 45 H HN 0.445 nan 8.280 nan 0.000 0.595 46 I N 0.666 121.219 120.570 -0.028 0.000 2.647 46 I HA 0.087 4.263 4.170 0.010 0.000 0.295 46 I C 0.149 176.261 176.117 -0.009 0.000 1.078 46 I CA -0.981 60.304 61.300 -0.026 0.000 1.048 46 I CB 2.708 40.654 38.000 -0.090 0.000 1.239 46 I HN 0.146 nan 8.210 nan 0.000 0.421 47 D N 2.914 123.323 120.400 0.014 0.000 2.341 47 D HA 0.110 4.756 4.640 0.010 0.000 0.245 47 D C 0.906 177.216 176.300 0.017 0.000 1.106 47 D CA 0.032 54.045 54.000 0.022 0.000 0.905 47 D CB 1.264 42.081 40.800 0.029 0.000 1.202 47 D HN 0.444 nan 8.370 nan 0.000 0.426 48 E N 1.410 121.620 120.200 0.017 0.000 2.070 48 E HA -0.163 4.193 4.350 0.010 0.000 0.197 48 E C 1.482 178.092 176.600 0.016 0.000 1.004 48 E CA 1.026 57.434 56.400 0.012 0.000 0.805 48 E CB -0.042 29.668 29.700 0.016 0.000 0.744 48 E HN 0.450 nan 8.360 nan 0.000 0.451 49 L N 0.945 122.181 121.223 0.022 0.000 2.478 49 L HA -0.024 4.322 4.340 0.010 0.000 0.223 49 L C 0.837 177.726 176.870 0.032 0.000 1.140 49 L CA 0.928 55.782 54.840 0.023 0.000 0.842 49 L CB -0.842 41.231 42.059 0.023 0.000 0.953 49 L HN 0.109 nan 8.230 nan 0.000 0.452 50 D N 0.634 121.055 120.400 0.035 0.000 2.767 50 D HA -0.002 4.644 4.640 0.010 0.000 0.231 50 D C 1.661 177.998 176.300 0.063 0.000 1.105 50 D CA 0.088 54.112 54.000 0.041 0.000 1.024 50 D CB -0.142 40.678 40.800 0.035 0.000 1.123 50 D HN 0.219 nan 8.370 nan 0.000 0.470 51 I N 0.303 120.917 120.570 0.073 0.000 2.248 51 I HA -0.282 3.894 4.170 0.010 0.000 0.248 51 I C 2.156 178.350 176.117 0.128 0.000 1.107 51 I CA 0.870 62.244 61.300 0.123 0.000 1.373 51 I CB 0.067 38.132 38.000 0.108 0.000 1.055 51 I HN 0.135 nan 8.210 nan 0.000 0.418 52 E N 0.950 121.195 120.200 0.074 0.000 2.077 52 E HA -0.160 4.196 4.350 0.010 0.000 0.193 52 E C 2.211 178.838 176.600 0.046 0.000 0.989 52 E CA 1.551 57.979 56.400 0.047 0.000 0.800 52 E CB -0.273 29.445 29.700 0.029 0.000 0.746 52 E HN 0.459 nan 8.360 nan 0.000 0.452 53 A N 0.095 122.949 122.820 0.057 0.000 1.930 53 A HA -0.084 4.242 4.320 0.010 0.000 0.217 53 A C 2.256 179.899 177.584 0.098 0.000 1.175 53 A CA 0.963 53.037 52.037 0.062 0.000 0.627 53 A CB -0.566 18.464 19.000 0.050 0.000 0.815 53 A HN 0.267 nan 8.150 nan 0.000 0.443 54 L N -0.644 120.656 121.223 0.127 0.000 2.083 54 L HA -0.156 4.190 4.340 0.010 0.000 0.209 54 L C 2.515 179.507 176.870 0.203 0.000 1.083 54 L CA 0.952 55.923 54.840 0.219 0.000 0.752 54 L CB -0.596 41.641 42.059 0.296 0.000 0.899 54 L HN 0.237 nan 8.230 nan 0.000 0.433 55 V N -0.630 119.308 119.914 0.039 0.000 2.261 55 V HA -0.286 3.840 4.120 0.010 0.000 0.246 55 V C 2.613 178.595 176.094 -0.187 0.000 1.047 55 V CA 1.577 63.695 62.300 -0.303 0.000 1.015 55 V CB -0.487 31.191 31.823 -0.242 0.000 0.642 55 V HN 0.468 nan 8.190 nan 0.000 0.446 56 Q N -0.953 118.811 119.800 -0.061 0.000 2.061 56 Q HA -0.223 4.123 4.340 0.010 0.000 0.204 56 Q C 2.086 178.069 176.000 -0.029 0.000 0.984 56 Q CA 2.045 57.821 55.803 -0.045 0.000 0.846 56 Q CB -0.732 28.004 28.738 -0.004 0.000 0.902 56 Q HN 0.671 nan 8.270 nan 0.000 0.421 57 F N 1.270 121.164 119.950 -0.094 0.000 2.069 57 F HA -0.254 4.279 4.527 0.010 0.000 0.298 57 F C 2.216 177.929 175.800 -0.145 0.000 1.113 57 F CA 1.747 59.682 58.000 -0.109 0.000 1.214 57 F CB -0.525 38.422 39.000 -0.088 0.000 0.978 57 F HN 0.073 nan 8.300 nan 0.000 0.474 58 A N 0.412 123.213 122.820 -0.031 0.000 1.917 58 A HA -0.268 4.058 4.320 0.010 0.000 0.219 58 A C 2.230 179.662 177.584 -0.254 0.000 1.182 58 A CA 2.255 54.208 52.037 -0.141 0.000 0.633 58 A CB -0.777 18.161 19.000 -0.104 0.000 0.819 58 A HN 0.546 nan 8.150 nan 0.000 0.448 59 K N -1.212 119.047 120.400 -0.235 0.000 1.985 59 K HA -0.149 4.177 4.320 0.010 0.000 0.210 59 K C 2.399 178.872 176.600 -0.212 0.000 1.047 59 K CA 1.321 57.487 56.287 -0.201 0.000 0.932 59 K CB -0.273 32.128 32.500 -0.166 0.000 0.716 59 K HN 0.330 nan 8.250 nan 0.000 0.439 60 Q N 0.742 120.402 119.800 -0.233 0.000 2.084 60 Q HA -0.128 4.218 4.340 0.010 0.000 0.202 60 Q C 1.910 177.725 176.000 -0.309 0.000 0.978 60 Q CA 1.515 57.181 55.803 -0.229 0.000 0.844 60 Q CB 0.084 28.706 28.738 -0.194 0.000 0.898 60 Q HN 0.271 nan 8.270 nan 0.000 0.426 61 Q N -0.816 118.668 119.800 -0.525 0.000 2.444 61 Q HA 0.181 4.527 4.340 0.010 0.000 0.206 61 Q C 0.322 176.102 176.000 -0.367 0.000 0.948 61 Q CA 0.598 56.048 55.803 -0.589 0.000 0.946 61 Q CB 0.048 28.034 28.738 -1.253 0.000 1.027 61 Q HN 0.360 nan 8.270 nan 0.000 0.513 62 A N 0.928 123.581 122.820 -0.279 0.000 2.739 62 A HA -0.179 4.147 4.320 0.010 0.000 0.296 62 A C 0.115 177.612 177.584 -0.144 0.000 1.488 62 A CA 0.108 52.039 52.037 -0.176 0.000 0.746 62 A CB -2.039 16.879 19.000 -0.136 0.000 1.047 62 A HN 0.265 nan 8.150 nan 0.000 0.477 63 I N 1.148 121.627 120.570 -0.152 0.000 2.662 63 I HA 0.006 4.182 4.170 0.010 0.000 0.285 63 I C 1.164 177.274 176.117 -0.011 0.000 1.161 63 I CA 0.383 61.654 61.300 -0.050 0.000 1.415 63 I CB 0.167 38.182 38.000 0.025 0.000 1.385 63 I HN 0.396 nan 8.210 nan 0.000 0.552 64 D N 5.033 125.432 120.400 -0.003 0.000 2.249 64 D HA 0.040 4.686 4.640 0.010 0.000 0.205 64 D C 0.361 176.678 176.300 0.029 0.000 0.962 64 D CA 0.921 54.920 54.000 -0.002 0.000 0.860 64 D CB 0.653 41.438 40.800 -0.024 0.000 0.955 64 D HN 0.264 nan 8.370 nan 0.000 0.505 65 L N 0.077 121.331 121.223 0.052 0.000 2.526 65 L HA 0.332 4.678 4.340 0.010 0.000 0.263 65 L C -1.327 175.604 176.870 0.101 0.000 0.943 65 L CA -0.192 54.685 54.840 0.063 0.000 0.859 65 L CB 2.423 44.491 42.059 0.014 0.000 1.313 65 L HN -0.337 nan 8.230 nan 0.000 0.406 66 T N 5.816 120.441 114.554 0.118 0.000 2.856 66 T HA 0.735 5.091 4.350 0.010 0.000 0.283 66 T C -0.559 174.186 174.700 0.074 0.000 1.008 66 T CA -0.195 61.966 62.100 0.101 0.000 0.997 66 T CB 1.251 70.170 68.868 0.084 0.000 0.992 66 T HN 0.456 nan 8.240 nan 0.000 0.454 67 I N 2.492 123.110 120.570 0.080 0.000 2.447 67 I HA 0.386 4.562 4.170 0.010 0.000 0.287 67 I C -0.525 175.643 176.117 0.085 0.000 1.023 67 I CA -1.122 60.261 61.300 0.138 0.000 1.083 67 I CB 2.004 40.121 38.000 0.194 0.000 1.245 67 I HN 0.262 nan 8.210 nan 0.000 0.434 68 V N 5.605 125.546 119.914 0.046 0.000 2.465 68 V HA 0.311 4.437 4.120 0.010 0.000 0.279 68 V C 1.078 177.228 176.094 0.093 0.000 1.045 68 V CA 0.090 62.395 62.300 0.009 0.000 0.938 68 V CB 1.200 32.977 31.823 -0.077 0.000 0.986 68 V HN 1.018 nan 8.190 nan 0.000 0.467 69 G N 6.268 115.124 108.800 0.093 0.000 2.557 69 G HA2 0.115 4.081 3.960 0.010 0.000 0.213 69 G HA3 0.115 4.081 3.960 0.010 0.000 0.213 69 G C -1.612 173.362 174.900 0.122 0.000 1.221 69 G CA 0.297 45.479 45.100 0.137 0.000 0.832 69 G HN 0.627 nan 8.290 nan 0.000 0.556 70 P HA 0.159 nan 4.420 nan 0.000 0.276 70 P C 0.202 177.536 177.300 0.055 0.000 1.252 70 P CA -0.215 62.930 63.100 0.075 0.000 0.802 70 P CB 2.105 33.841 31.700 0.060 0.000 1.035 71 E N 0.993 121.229 120.200 0.060 0.000 2.072 71 E HA -0.139 4.217 4.350 0.010 0.000 0.190 71 E C 1.879 178.490 176.600 0.018 0.000 0.982 71 E CA 1.091 57.516 56.400 0.042 0.000 0.803 71 E CB -0.367 29.364 29.700 0.052 0.000 0.755 71 E HN 0.462 nan 8.360 nan 0.000 0.453 72 A N 2.354 125.188 122.820 0.024 0.000 1.870 72 A HA -0.200 4.126 4.320 0.010 0.000 0.219 72 A C -0.113 177.470 177.584 -0.002 0.000 1.224 72 A CA 2.502 54.548 52.037 0.015 0.000 0.650 72 A CB -2.003 17.012 19.000 0.025 0.000 0.836 72 A HN 0.376 nan 8.150 nan 0.000 0.454 73 P HA -0.145 nan 4.420 nan 0.000 0.218 73 P C 1.559 178.829 177.300 -0.049 0.000 1.148 73 P CA 1.171 64.254 63.100 -0.027 0.000 0.822 73 P CB -0.243 31.433 31.700 -0.040 0.000 0.784 74 L N -0.491 120.699 121.223 -0.055 0.000 2.056 74 L HA -0.101 4.245 4.340 0.010 0.000 0.207 74 L C 2.806 179.638 176.870 -0.064 0.000 1.078 74 L CA 1.550 56.342 54.840 -0.080 0.000 0.749 74 L CB -1.270 40.739 42.059 -0.083 0.000 0.901 74 L HN -0.058 nan 8.230 nan 0.000 0.433 75 A N -0.871 121.926 122.820 -0.039 0.000 1.972 75 A HA -0.153 4.173 4.320 0.010 0.000 0.219 75 A C 2.371 179.936 177.584 -0.033 0.000 1.169 75 A CA 1.869 53.886 52.037 -0.033 0.000 0.635 75 A CB -0.414 18.577 19.000 -0.015 0.000 0.810 75 A HN 0.357 nan 8.150 nan 0.000 0.446 76 S N -1.525 114.159 115.700 -0.026 0.000 2.593 76 S HA 0.352 4.828 4.470 0.010 0.000 0.217 76 S C 1.197 175.785 174.600 -0.020 0.000 0.966 76 S CA 0.716 58.906 58.200 -0.017 0.000 0.914 76 S CB -0.058 63.139 63.200 -0.005 0.000 0.776 76 S HN 1.630 nan 8.310 nan 0.000 0.523 77 G N 1.723 110.501 108.800 -0.037 0.000 2.248 77 G HA2 -0.241 3.725 3.960 0.010 0.000 0.263 77 G HA3 -0.241 3.725 3.960 0.010 0.000 0.263 77 G C 0.576 175.463 174.900 -0.021 0.000 1.082 77 G CA 0.353 45.430 45.100 -0.039 0.000 0.863 77 G HN 0.536 nan 8.290 nan 0.000 0.495 78 I N -0.771 119.772 120.570 -0.045 0.000 2.361 78 I HA -0.158 4.018 4.170 0.010 0.000 0.251 78 I C 2.444 178.529 176.117 -0.053 0.000 1.133 78 I CA 1.805 63.080 61.300 -0.043 0.000 1.413 78 I CB 0.004 37.910 38.000 -0.157 0.000 1.073 78 I HN 0.221 nan 8.210 nan 0.000 0.424 79 V N 1.198 121.048 119.914 -0.105 0.000 2.358 79 V HA -0.283 3.843 4.120 0.010 0.000 0.246 79 V C 2.067 178.172 176.094 0.018 0.000 1.047 79 V CA 2.208 64.458 62.300 -0.084 0.000 1.035 79 V CB -0.774 30.962 31.823 -0.144 0.000 0.658 79 V HN 0.475 nan 8.190 nan 0.000 0.452 80 D N -0.349 120.053 120.400 0.005 0.000 2.117 80 D HA -0.139 4.507 4.640 0.010 0.000 0.197 80 D C 2.387 178.725 176.300 0.064 0.000 0.987 80 D CA 0.913 54.924 54.000 0.018 0.000 0.829 80 D CB -0.109 40.687 40.800 -0.006 0.000 0.961 80 D HN 0.301 nan 8.370 nan 0.000 0.460 81 R N 0.331 120.896 120.500 0.108 0.000 2.066 81 R HA -0.074 4.272 4.340 0.010 0.000 0.232 81 R C 2.350 178.743 176.300 0.155 0.000 1.131 81 R CA 0.508 56.682 56.100 0.124 0.000 0.955 81 R CB -1.014 29.381 30.300 0.158 0.000 0.851 81 R HN 0.232 nan 8.270 nan 0.000 0.432 82 F N 1.098 121.038 119.950 -0.016 0.000 2.126 82 F HA -0.094 4.439 4.527 0.011 0.000 0.299 82 F C 2.528 178.319 175.800 -0.015 0.000 1.096 82 F CA 1.264 59.257 58.000 -0.011 0.000 1.255 82 F CB -0.494 38.501 39.000 -0.007 0.000 0.997 82 F HN -0.057 nan 8.300 nan 0.000 0.479 83 M N -0.962 118.736 119.600 0.164 0.000 2.296 83 M HA -0.103 4.383 4.480 0.010 0.000 0.265 83 M C 1.842 178.160 176.300 0.031 0.000 1.064 83 M CA 1.346 56.692 55.300 0.075 0.000 1.109 83 M CB -0.538 32.089 32.600 0.046 0.000 1.396 83 M HN 0.109 nan 8.290 nan 0.000 0.430 84 A N -0.230 122.604 122.820 0.024 0.000 2.327 84 A HA 0.050 4.376 4.320 0.010 0.000 0.228 84 A C 0.977 178.546 177.584 -0.026 0.000 1.275 84 A CA 0.440 52.476 52.037 -0.001 0.000 0.875 84 A CB -0.138 18.862 19.000 0.001 0.000 0.925 84 A HN 0.331 nan 8.150 nan 0.000 0.493 85 E N -1.593 118.582 120.200 -0.042 0.000 2.789 85 E HA 0.185 4.541 4.350 0.010 0.000 0.217 85 E C 0.912 177.464 176.600 -0.079 0.000 0.970 85 E CA 0.450 56.799 56.400 -0.085 0.000 1.201 85 E CB 0.216 29.817 29.700 -0.165 0.000 1.069 85 E HN 0.719 nan 8.360 nan 0.000 0.499 86 G N 1.911 110.688 108.800 -0.038 0.000 2.166 86 G HA2 -0.309 3.657 3.960 0.010 0.000 0.260 86 G HA3 -0.309 3.657 3.960 0.010 0.000 0.260 86 G C 0.290 175.179 174.900 -0.018 0.000 0.986 86 G CA 0.533 45.618 45.100 -0.025 0.000 0.683 86 G HN 0.228 nan 8.290 nan 0.000 0.527 87 L N 0.820 122.032 121.223 -0.019 0.000 2.281 87 L HA 0.410 4.756 4.340 0.010 0.000 0.285 87 L C 1.196 178.157 176.870 0.152 0.000 1.074 87 L CA -0.785 54.072 54.840 0.028 0.000 0.817 87 L CB 0.807 42.799 42.059 -0.112 0.000 1.168 87 L HN 0.088 nan 8.230 nan 0.000 0.434 88 R N 4.539 125.113 120.500 0.124 0.000 2.316 88 R HA 0.447 4.793 4.340 0.010 0.000 0.314 88 R C -0.603 175.793 176.300 0.161 0.000 1.069 88 R CA -0.077 56.093 56.100 0.116 0.000 0.959 88 R CB 0.871 31.211 30.300 0.067 0.000 0.987 88 R HN 0.552 nan 8.270 nan 0.000 0.446 89 I N 3.089 123.738 120.570 0.132 0.000 2.569 89 I HA 0.274 4.450 4.170 0.010 0.000 0.290 89 I C -1.368 174.800 176.117 0.085 0.000 1.088 89 I CA -1.082 60.265 61.300 0.078 0.000 1.047 89 I CB 1.500 39.474 38.000 -0.044 0.000 1.237 89 I HN 0.446 nan 8.210 nan 0.000 0.421 90 F N 7.450 127.348 119.950 -0.085 0.000 2.350 90 F HA 0.794 5.327 4.527 0.010 0.000 0.365 90 F C 0.210 175.939 175.800 -0.118 0.000 1.122 90 F CA -0.199 57.740 58.000 -0.101 0.000 1.139 90 F CB 0.594 39.535 39.000 -0.099 0.000 1.220 90 F HN 0.513 nan 8.300 nan 0.000 0.499 91 G N 6.287 114.796 108.800 -0.485 0.000 2.340 91 G HA2 0.288 4.254 3.960 0.010 0.000 0.298 91 G HA3 0.288 4.254 3.960 0.010 0.000 0.298 91 G C -3.520 171.060 174.900 -0.534 0.000 1.498 91 G CA -1.055 43.747 45.100 -0.497 0.000 0.847 91 G HN 0.318 nan 8.290 nan 0.000 0.594 92 P HA 0.372 nan 4.420 nan 0.000 0.282 92 P C 0.673 177.742 177.300 -0.385 0.000 1.249 92 P CA -0.059 62.612 63.100 -0.716 0.000 0.806 92 P CB 1.676 32.721 31.700 -1.092 0.000 0.984 93 S N 1.375 116.895 115.700 -0.301 0.000 2.598 93 S HA -0.047 4.429 4.470 0.010 0.000 0.256 93 S C 1.496 176.000 174.600 -0.160 0.000 1.350 93 S CA -0.101 57.991 58.200 -0.180 0.000 0.984 93 S CB 0.093 63.212 63.200 -0.134 0.000 0.930 93 S HN 0.629 nan 8.310 nan 0.000 0.577 94 Q N 0.342 120.074 119.800 -0.114 0.000 2.119 94 Q HA -0.112 4.234 4.340 0.010 0.000 0.201 94 Q C 2.337 178.271 176.000 -0.111 0.000 0.972 94 Q CA 1.155 56.898 55.803 -0.099 0.000 0.847 94 Q CB -0.098 28.594 28.738 -0.076 0.000 0.903 94 Q HN 0.750 nan 8.270 nan 0.000 0.433 95 R N -0.363 120.069 120.500 -0.113 0.000 2.092 95 R HA -0.070 4.276 4.340 0.010 0.000 0.231 95 R C 2.275 178.500 176.300 -0.124 0.000 1.119 95 R CA 1.137 57.157 56.100 -0.133 0.000 0.970 95 R CB -0.235 30.000 30.300 -0.108 0.000 0.864 95 R HN 0.272 nan 8.270 nan 0.000 0.440 96 A N 1.054 123.820 122.820 -0.090 0.000 1.929 96 A HA -0.008 4.318 4.320 0.010 0.000 0.216 96 A C 2.253 179.862 177.584 0.042 0.000 1.176 96 A CA 1.344 53.374 52.037 -0.011 0.000 0.628 96 A CB -0.493 18.446 19.000 -0.101 0.000 0.816 96 A HN 0.362 nan 8.150 nan 0.000 0.444 97 A N -0.605 122.181 122.820 -0.057 0.000 2.225 97 A HA 0.020 4.346 4.320 0.010 0.000 0.215 97 A C 1.870 179.466 177.584 0.020 0.000 1.164 97 A CA 1.365 53.397 52.037 -0.008 0.000 0.710 97 A CB -0.550 18.410 19.000 -0.067 0.000 0.780 97 A HN 0.609 nan 8.150 nan 0.000 0.473 98 L N -0.728 120.473 121.223 -0.036 0.000 2.353 98 L HA -0.066 4.280 4.340 0.010 0.000 0.220 98 L C 1.886 178.845 176.870 0.148 0.000 1.133 98 L CA 1.310 56.102 54.840 -0.081 0.000 0.798 98 L CB -0.532 41.268 42.059 -0.431 0.000 0.922 98 L HN 0.391 nan 8.230 nan 0.000 0.445 99 I N -0.503 120.200 120.570 0.221 0.000 2.361 99 I HA -0.266 3.910 4.170 0.010 0.000 0.251 99 I C 2.357 178.566 176.117 0.153 0.000 1.133 99 I CA 1.688 63.115 61.300 0.212 0.000 1.413 99 I CB -0.196 37.796 38.000 -0.013 0.000 1.073 99 I HN 0.544 nan 8.210 nan 0.000 0.424 100 E N -0.684 119.591 120.200 0.125 0.000 2.162 100 E HA 0.007 4.363 4.350 0.010 0.000 0.193 100 E C 2.283 178.925 176.600 0.070 0.000 0.953 100 E CA 0.639 57.094 56.400 0.092 0.000 0.849 100 E CB -0.373 29.375 29.700 0.078 0.000 0.810 100 E HN 0.457 nan 8.360 nan 0.000 0.470 101 G N 0.686 109.520 108.800 0.057 0.000 2.476 101 G HA2 -0.232 3.734 3.960 0.010 0.000 0.218 101 G HA3 -0.232 3.734 3.960 0.010 0.000 0.218 101 G C 0.861 175.785 174.900 0.040 0.000 1.164 101 G CA 0.992 46.111 45.100 0.031 0.000 0.768 101 G HN 0.278 nan 8.290 nan 0.000 0.560 102 S N -0.857 114.890 115.700 0.077 0.000 2.596 102 S HA 0.413 4.889 4.470 0.010 0.000 0.318 102 S C 0.916 175.579 174.600 0.105 0.000 1.097 102 S CA -0.509 57.744 58.200 0.089 0.000 1.080 102 S CB 1.593 64.854 63.200 0.102 0.000 0.991 102 S HN 0.321 nan 8.310 nan 0.000 0.471 103 K N 3.954 124.375 120.400 0.034 0.000 2.148 103 K HA -0.018 4.308 4.320 0.010 0.000 0.204 103 K C 1.920 178.455 176.600 -0.109 0.000 1.050 103 K CA 1.356 57.623 56.287 -0.034 0.000 0.942 103 K CB -0.333 32.133 32.500 -0.057 0.000 0.724 103 K HN 0.725 nan 8.250 nan 0.000 0.446 104 A N 0.771 123.554 122.820 -0.061 0.000 1.902 104 A HA -0.165 4.161 4.320 0.010 0.000 0.217 104 A C 1.943 179.518 177.584 -0.015 0.000 1.181 104 A CA 1.275 53.264 52.037 -0.079 0.000 0.623 104 A CB -0.752 18.250 19.000 0.005 0.000 0.818 104 A HN 0.528 nan 8.150 nan 0.000 0.443 105 F N 1.089 121.000 119.950 -0.065 0.000 2.146 105 F HA 0.004 4.537 4.527 0.010 0.000 0.298 105 F C 2.429 178.207 175.800 -0.037 0.000 1.096 105 F CA 0.959 58.933 58.000 -0.043 0.000 1.275 105 F CB -0.528 38.452 39.000 -0.033 0.000 1.008 105 F HN 0.239 nan 8.300 nan 0.000 0.480 106 A N 0.768 123.471 122.820 -0.196 0.000 1.902 106 A HA -0.172 4.154 4.320 0.010 0.000 0.217 106 A C 2.284 179.732 177.584 -0.227 0.000 1.181 106 A CA 1.644 53.536 52.037 -0.241 0.000 0.623 106 A CB -0.598 18.412 19.000 0.016 0.000 0.818 106 A HN 0.289 nan 8.150 nan 0.000 0.443 107 K N -0.200 120.076 120.400 -0.205 0.000 2.057 107 K HA -0.156 4.170 4.320 0.010 0.000 0.207 107 K C 1.969 178.477 176.600 -0.154 0.000 1.049 107 K CA 1.477 57.654 56.287 -0.184 0.000 0.931 107 K CB -0.505 31.818 32.500 -0.294 0.000 0.714 107 K HN 0.796 nan 8.250 nan 0.000 0.440 108 E N 0.831 120.923 120.200 -0.180 0.000 2.038 108 E HA -0.222 4.134 4.350 0.010 0.000 0.195 108 E C 2.101 178.601 176.600 -0.167 0.000 1.000 108 E CA 1.168 57.485 56.400 -0.139 0.000 0.803 108 E CB -0.107 29.538 29.700 -0.092 0.000 0.750 108 E HN 0.076 nan 8.360 nan 0.000 0.448 109 L N 0.714 121.730 121.223 -0.344 0.000 1.989 109 L HA -0.201 4.145 4.340 0.010 0.000 0.211 109 L C 2.528 179.389 176.870 -0.015 0.000 1.071 109 L CA 1.915 56.617 54.840 -0.230 0.000 0.749 109 L CB -0.388 41.330 42.059 -0.568 0.000 0.890 109 L HN 0.289 nan 8.230 nan 0.000 0.431 110 M N -0.943 118.615 119.600 -0.070 0.000 2.108 110 M HA -0.269 4.217 4.480 0.010 0.000 0.261 110 M C 2.368 178.679 176.300 0.018 0.000 1.066 110 M CA 2.005 57.313 55.300 0.013 0.000 1.107 110 M CB -0.533 32.077 32.600 0.017 0.000 1.356 110 M HN 0.246 nan 8.290 nan 0.000 0.406 111 K N 0.940 121.328 120.400 -0.019 0.000 2.025 111 K HA -0.196 4.130 4.320 0.010 0.000 0.207 111 K C 2.084 178.654 176.600 -0.049 0.000 1.049 111 K CA 1.476 57.750 56.287 -0.022 0.000 0.933 111 K CB -0.063 32.422 32.500 -0.024 0.000 0.714 111 K HN 0.145 nan 8.250 nan 0.000 0.438 112 K N -0.426 119.926 120.400 -0.080 0.000 2.057 112 K HA -0.175 4.151 4.320 0.010 0.000 0.207 112 K C 1.065 177.446 176.600 -0.365 0.000 1.049 112 K CA 1.559 57.715 56.287 -0.217 0.000 0.931 112 K CB -0.062 32.282 32.500 -0.261 0.000 0.714 112 K HN 0.225 nan 8.250 nan 0.000 0.440 113 Y N -0.063 120.204 120.300 -0.055 0.000 2.493 113 Y HA 0.240 4.796 4.550 0.010 0.000 0.275 113 Y C 0.891 176.771 175.900 -0.033 0.000 1.183 113 Y CA 0.253 58.326 58.100 -0.045 0.000 1.258 113 Y CB 0.840 39.264 38.460 -0.059 0.000 1.108 113 Y HN 0.304 nan 8.280 nan 0.000 0.521 114 G N 1.541 110.367 108.800 0.043 0.000 2.295 114 G HA2 -0.276 3.690 3.960 0.010 0.000 0.287 114 G HA3 -0.276 3.690 3.960 0.010 0.000 0.287 114 G C -0.079 174.849 174.900 0.047 0.000 1.055 114 G CA -0.040 45.079 45.100 0.031 0.000 0.922 114 G HN 0.317 nan 8.290 nan 0.000 0.503 115 I N 1.529 122.133 120.570 0.056 0.000 2.342 115 I HA 0.212 4.388 4.170 0.010 0.000 0.291 115 I C -1.419 174.713 176.117 0.026 0.000 1.010 115 I CA -2.080 59.249 61.300 0.050 0.000 1.308 115 I CB 1.128 39.173 38.000 0.075 0.000 1.400 115 I HN 0.014 nan 8.210 nan 0.000 0.488 116 P HA 0.064 nan 4.420 nan 0.000 0.263 116 P C -0.259 177.025 177.300 -0.026 0.000 1.195 116 P CA 0.421 63.521 63.100 -0.001 0.000 0.762 116 P CB 1.220 32.921 31.700 0.002 0.000 0.799 117 T N 1.033 115.572 114.554 -0.024 0.000 2.749 117 T HA 0.535 4.891 4.350 0.010 0.000 0.310 117 T C -1.402 173.289 174.700 -0.014 0.000 1.496 117 T CA -0.457 61.616 62.100 -0.044 0.000 1.006 117 T CB 0.811 69.647 68.868 -0.053 0.000 1.457 117 T HN 0.370 nan 8.240 nan 0.000 0.497 118 A N 2.224 125.037 122.820 -0.011 0.000 2.440 118 A HA 0.482 4.808 4.320 0.010 0.000 0.251 118 A C 0.157 177.787 177.584 0.077 0.000 1.089 118 A CA -0.163 51.890 52.037 0.027 0.000 0.779 118 A CB -0.178 18.840 19.000 0.030 0.000 1.022 118 A HN 0.794 nan 8.150 nan 0.000 0.492 119 D N 0.609 121.066 120.400 0.096 0.000 2.478 119 D HA 0.196 4.843 4.640 0.010 0.000 0.234 119 D C -0.095 176.334 176.300 0.215 0.000 1.154 119 D CA 1.490 55.580 54.000 0.150 0.000 0.874 119 D CB 0.314 41.209 40.800 0.159 0.000 1.198 119 D HN 0.744 nan 8.370 nan 0.000 0.455 120 H N -0.886 118.239 119.070 0.092 0.000 2.947 120 H HA 0.577 5.138 4.556 0.009 0.000 0.354 120 H C -1.826 173.473 175.328 -0.048 0.000 1.085 120 H CA -0.650 55.422 56.048 0.040 0.000 1.253 120 H CB 1.233 30.993 29.762 -0.003 0.000 1.757 120 H HN 0.360 nan 8.280 nan 0.000 0.523 121 A N 3.424 125.976 122.820 -0.447 0.000 2.488 121 A HA 0.752 5.078 4.320 0.010 0.000 0.295 121 A C -1.361 175.768 177.584 -0.759 0.000 1.045 121 A CA -0.094 51.577 52.037 -0.610 0.000 0.703 121 A CB 1.173 19.603 19.000 -0.950 0.000 1.271 121 A HN 0.905 nan 8.150 nan 0.000 0.400 122 A N 1.233 123.587 122.820 -0.776 0.000 2.325 122 A HA 0.954 5.280 4.320 0.010 0.000 0.333 122 A C -1.105 175.946 177.584 -0.889 0.000 1.155 122 A CA -0.320 51.379 52.037 -0.563 0.000 0.814 122 A CB 0.422 19.262 19.000 -0.267 0.000 1.206 122 A HN 0.953 nan 8.150 nan 0.000 0.482 123 F N -0.364 119.514 119.950 -0.120 0.000 2.591 123 F HA 0.462 4.995 4.527 0.009 0.000 0.309 123 F C 1.134 176.909 175.800 -0.041 0.000 1.098 123 F CA 0.089 58.035 58.000 -0.090 0.000 0.937 123 F CB 2.775 41.712 39.000 -0.106 0.000 1.250 123 F HN 0.608 nan 8.300 nan 0.000 0.447 124 T N -3.274 111.379 114.554 0.165 0.000 2.985 124 T HA 0.186 4.542 4.350 0.010 0.000 0.254 124 T C 0.346 175.121 174.700 0.126 0.000 1.021 124 T CA 0.099 62.260 62.100 0.103 0.000 0.957 124 T CB 0.253 69.146 68.868 0.041 0.000 1.047 124 T HN 0.402 nan 8.240 nan 0.000 0.511 125 S N 0.357 116.150 115.700 0.154 0.000 2.456 125 S HA 0.417 4.893 4.470 0.010 0.000 0.316 125 S C 0.452 175.096 174.600 0.072 0.000 1.089 125 S CA -0.844 57.424 58.200 0.114 0.000 1.101 125 S CB 0.948 64.200 63.200 0.087 0.000 0.995 125 S HN 0.315 nan 8.310 nan 0.000 0.468 126 Y N 4.774 125.078 120.300 0.006 0.000 2.181 126 Y HA -0.076 4.479 4.550 0.009 0.000 0.288 126 Y C 1.955 177.808 175.900 -0.078 0.000 1.146 126 Y CA 2.135 60.216 58.100 -0.032 0.000 1.164 126 Y CB -0.130 38.322 38.460 -0.013 0.000 0.982 126 Y HN 0.733 nan 8.280 nan 0.000 0.515 127 E N 0.658 120.724 120.200 -0.224 0.000 2.118 127 E HA -0.216 4.140 4.350 0.010 0.000 0.195 127 E C 2.010 178.408 176.600 -0.337 0.000 0.992 127 E CA 1.760 57.986 56.400 -0.291 0.000 0.804 127 E CB -0.289 29.366 29.700 -0.075 0.000 0.741 127 E HN 0.719 nan 8.360 nan 0.000 0.458 128 E N 0.541 120.579 120.200 -0.270 0.000 2.106 128 E HA -0.073 4.283 4.350 0.010 0.000 0.192 128 E C 2.030 178.146 176.600 -0.807 0.000 0.984 128 E CA 0.832 57.046 56.400 -0.310 0.000 0.806 128 E CB -0.060 29.617 29.700 -0.039 0.000 0.750 128 E HN 0.185 nan 8.360 nan 0.000 0.458 129 A N 1.956 124.190 122.820 -0.976 0.000 1.930 129 A HA -0.203 4.123 4.320 0.010 0.000 0.217 129 A C 2.085 179.278 177.584 -0.650 0.000 1.175 129 A CA 1.501 52.835 52.037 -1.171 0.000 0.627 129 A CB -0.321 18.327 19.000 -0.586 0.000 0.815 129 A HN 0.071 nan 8.150 nan 0.000 0.443 130 K N -0.138 119.854 120.400 -0.680 0.000 2.002 130 K HA -0.100 4.226 4.320 0.010 0.000 0.209 130 K C 2.181 178.604 176.600 -0.296 0.000 1.048 130 K CA 1.352 57.329 56.287 -0.518 0.000 0.930 130 K CB -0.407 31.686 32.500 -0.679 0.000 0.714 130 K HN 0.312 nan 8.250 nan 0.000 0.438 131 A N 0.433 123.089 122.820 -0.273 0.000 1.917 131 A HA -0.232 4.094 4.320 0.010 0.000 0.219 131 A C 2.123 179.645 177.584 -0.103 0.000 1.182 131 A CA 1.732 53.678 52.037 -0.152 0.000 0.633 131 A CB -1.030 17.902 19.000 -0.113 0.000 0.819 131 A HN 0.634 nan 8.150 nan 0.000 0.448 132 Y N 0.107 120.239 120.300 -0.280 0.000 2.145 132 Y HA -0.173 4.382 4.550 0.010 0.000 0.286 132 Y C 2.030 177.856 175.900 -0.125 0.000 1.145 132 Y CA 1.794 59.787 58.100 -0.178 0.000 1.148 132 Y CB -0.311 37.996 38.460 -0.255 0.000 0.981 132 Y HN 0.259 nan 8.280 nan 0.000 0.507 133 I N 0.558 121.087 120.570 -0.068 0.000 2.163 133 I HA -0.332 3.844 4.170 0.010 0.000 0.243 133 I C 1.840 177.880 176.117 -0.128 0.000 1.085 133 I CA 1.935 63.184 61.300 -0.085 0.000 1.347 133 I CB -0.399 37.568 38.000 -0.055 0.000 1.044 133 I HN 0.240 nan 8.210 nan 0.000 0.408 134 E N 0.222 120.350 120.200 -0.119 0.000 2.533 134 E HA -0.154 4.202 4.350 0.010 0.000 0.201 134 E C 1.483 178.016 176.600 -0.111 0.000 1.097 134 E CA 0.271 56.612 56.400 -0.097 0.000 0.887 134 E CB 0.085 29.736 29.700 -0.081 0.000 0.855 134 E HN 0.535 nan 8.360 nan 0.000 0.540 135 Q N -0.689 119.009 119.800 -0.171 0.000 2.322 135 Q HA 0.099 4.445 4.340 0.010 0.000 0.250 135 Q C 1.308 177.185 176.000 -0.206 0.000 0.853 135 Q CA 0.262 55.958 55.803 -0.179 0.000 0.951 135 Q CB 0.718 29.331 28.738 -0.208 0.000 1.114 135 Q HN 0.041 nan 8.270 nan 0.000 0.523 136 K N 0.605 120.848 120.400 -0.263 0.000 2.353 136 K HA 0.211 4.537 4.320 0.010 0.000 0.195 136 K C 0.762 177.301 176.600 -0.100 0.000 1.031 136 K CA 0.611 56.773 56.287 -0.209 0.000 1.079 136 K CB 0.892 33.212 32.500 -0.300 0.000 0.857 136 K HN 0.251 nan 8.250 nan 0.000 0.535 137 G N 1.514 110.263 108.800 -0.084 0.000 2.914 137 G HA2 -0.158 3.808 3.960 0.010 0.000 0.254 137 G HA3 -0.158 3.808 3.960 0.010 0.000 0.254 137 G C -0.365 174.523 174.900 -0.020 0.000 1.449 137 G CA -0.159 44.916 45.100 -0.043 0.000 0.925 137 G HN 0.471 nan 8.290 nan 0.000 0.555 138 A N 0.077 122.891 122.820 -0.010 0.000 2.387 138 A HA 0.955 5.281 4.320 0.010 0.000 0.303 138 A C -2.132 175.454 177.584 0.004 0.000 1.145 138 A CA -0.868 51.165 52.037 -0.007 0.000 0.801 138 A CB 0.959 19.945 19.000 -0.023 0.000 1.342 138 A HN 0.855 nan 8.150 nan 0.000 0.440 139 P HA 0.467 nan 4.420 nan 0.000 0.269 139 P C -0.873 176.419 177.300 -0.013 0.000 1.209 139 P CA 0.220 63.260 63.100 -0.099 0.000 0.776 139 P CB 0.490 31.993 31.700 -0.329 0.000 0.876 140 I N 0.774 121.329 120.570 -0.025 0.000 2.894 140 I HA 0.316 4.492 4.170 0.010 0.000 0.302 140 I C -1.312 174.831 176.117 0.042 0.000 1.188 140 I CA -1.216 60.116 61.300 0.054 0.000 1.014 140 I CB 2.177 40.206 38.000 0.047 0.000 1.242 140 I HN -0.075 nan 8.210 nan 0.000 0.430 141 V N 6.855 126.826 119.914 0.095 0.000 2.407 141 V HA 0.424 4.550 4.120 0.010 0.000 0.278 141 V C -0.109 176.028 176.094 0.071 0.000 1.037 141 V CA -0.510 61.838 62.300 0.081 0.000 0.900 141 V CB 1.214 33.108 31.823 0.119 0.000 0.983 141 V HN 0.313 nan 8.190 nan 0.000 0.459 142 I N 5.029 125.631 120.570 0.054 0.000 2.404 142 I HA 0.521 4.697 4.170 0.010 0.000 0.293 142 I C -0.046 176.099 176.117 0.047 0.000 0.992 142 I CA -0.706 60.627 61.300 0.055 0.000 1.149 142 I CB 1.702 39.734 38.000 0.053 0.000 1.315 142 I HN 0.577 nan 8.210 nan 0.000 0.446 143 K N 4.909 125.335 120.400 0.044 0.000 2.535 143 K HA 0.736 5.062 4.320 0.010 0.000 0.253 143 K C -0.505 176.120 176.600 0.041 0.000 0.953 143 K CA -0.466 55.845 56.287 0.041 0.000 0.863 143 K CB 2.730 35.254 32.500 0.039 0.000 1.111 143 K HN 0.741 nan 8.250 nan 0.000 0.431 144 A N 3.160 126.005 122.820 0.041 0.000 2.242 144 A HA 0.565 4.891 4.320 0.010 0.000 0.304 144 A C -0.628 176.979 177.584 0.039 0.000 1.100 144 A CA -0.379 51.684 52.037 0.043 0.000 0.860 144 A CB 0.558 19.583 19.000 0.042 0.000 1.168 144 A HN 0.707 nan 8.150 nan 0.000 0.503 153 V N 2.305 122.237 119.914 0.031 0.000 2.383 153 V HA 0.654 4.780 4.120 0.010 0.000 0.275 153 V C 0.104 176.215 176.094 0.029 0.000 1.036 153 V CA 0.180 62.501 62.300 0.034 0.000 0.889 153 V CB 1.211 33.057 31.823 0.039 0.000 0.985 153 V HN 0.397 nan 8.190 nan 0.000 0.459 154 T N 4.290 118.859 114.554 0.026 0.000 2.824 154 T HA 0.516 4.872 4.350 0.010 0.000 0.282 154 T C -0.719 173.982 174.700 0.001 0.000 0.993 154 T CA -0.491 61.617 62.100 0.012 0.000 0.967 154 T CB 1.491 70.365 68.868 0.010 0.000 0.960 154 T HN 0.299 nan 8.240 nan 0.000 0.441 155 V N 5.156 125.053 119.914 -0.028 0.000 2.267 155 V HA 0.524 4.650 4.120 0.010 0.000 0.254 155 V C 1.111 177.140 176.094 -0.109 0.000 1.144 155 V CA -0.828 61.421 62.300 -0.085 0.000 0.992 155 V CB -0.271 31.455 31.823 -0.161 0.000 1.199 155 V HN 1.131 nan 8.190 nan 0.000 0.493 156 A N 4.299 127.078 122.820 -0.068 0.000 2.537 156 A HA 0.163 4.489 4.320 0.010 0.000 0.260 156 A C 1.339 178.867 177.584 -0.094 0.000 1.082 156 A CA -0.071 51.932 52.037 -0.057 0.000 0.765 156 A CB 0.216 19.204 19.000 -0.021 0.000 1.019 156 A HN 0.726 nan 8.150 nan 0.000 0.507 157 Q N 1.082 120.828 119.800 -0.090 0.000 2.230 157 Q HA -0.025 4.321 4.340 0.010 0.000 0.202 157 Q C 1.069 177.033 176.000 -0.060 0.000 0.963 157 Q CA 1.712 57.457 55.803 -0.097 0.000 0.866 157 Q CB -0.221 28.471 28.738 -0.076 0.000 0.931 157 Q HN 0.970 nan 8.270 nan 0.000 0.452 158 T N -4.490 110.040 114.554 -0.040 0.000 2.916 158 T HA 0.468 4.824 4.350 0.010 0.000 0.292 158 T C 1.184 175.874 174.700 -0.017 0.000 1.064 158 T CA -0.700 61.385 62.100 -0.025 0.000 1.011 158 T CB 1.450 70.307 68.868 -0.018 0.000 1.152 158 T HN -0.226 nan 8.240 nan 0.000 0.510 159 V N 1.060 120.966 119.914 -0.013 0.000 2.343 159 V HA -0.098 4.028 4.120 0.010 0.000 0.247 159 V C 2.654 178.750 176.094 0.003 0.000 1.051 159 V CA 2.043 64.338 62.300 -0.009 0.000 1.036 159 V CB -1.004 30.810 31.823 -0.014 0.000 0.654 159 V HN 0.915 nan 8.190 nan 0.000 0.451 160 E N 0.241 120.443 120.200 0.003 0.000 2.058 160 E HA -0.225 4.131 4.350 0.010 0.000 0.194 160 E C 2.200 178.809 176.600 0.016 0.000 0.997 160 E CA 1.565 57.972 56.400 0.012 0.000 0.801 160 E CB -0.278 29.426 29.700 0.006 0.000 0.746 160 E HN 0.651 nan 8.360 nan 0.000 0.450 161 E N 0.172 120.375 120.200 0.005 0.000 2.085 161 E HA -0.236 4.120 4.350 0.010 0.000 0.194 161 E C 2.043 178.653 176.600 0.016 0.000 0.994 161 E CA 1.037 57.439 56.400 0.004 0.000 0.801 161 E CB -0.207 29.488 29.700 -0.008 0.000 0.743 161 E HN 0.295 nan 8.360 nan 0.000 0.453 162 A N 1.063 123.892 122.820 0.016 0.000 1.883 162 A HA -0.199 4.127 4.320 0.010 0.000 0.217 162 A C 2.192 179.812 177.584 0.060 0.000 1.186 162 A CA 1.262 53.317 52.037 0.029 0.000 0.624 162 A CB -0.707 18.305 19.000 0.020 0.000 0.822 162 A HN 0.151 nan 8.150 nan 0.000 0.444 163 L N -0.923 120.342 121.223 0.071 0.000 2.046 163 L HA -0.185 4.161 4.340 0.010 0.000 0.208 163 L C 3.114 180.073 176.870 0.148 0.000 1.077 163 L CA 1.033 55.962 54.840 0.148 0.000 0.747 163 L CB -0.579 41.568 42.059 0.146 0.000 0.896 163 L HN 0.446 nan 8.230 nan 0.000 0.432 164 A N 0.047 122.907 122.820 0.067 0.000 1.902 164 A HA -0.175 4.151 4.320 0.010 0.000 0.217 164 A C 2.500 180.097 177.584 0.022 0.000 1.181 164 A CA 1.833 53.883 52.037 0.022 0.000 0.623 164 A CB -0.672 18.333 19.000 0.007 0.000 0.818 164 A HN 0.407 nan 8.150 nan 0.000 0.443 165 A N -0.408 122.435 122.820 0.038 0.000 1.929 165 A HA 0.280 4.606 4.320 0.010 0.000 0.216 165 A C 2.467 180.089 177.584 0.062 0.000 1.176 165 A CA 1.743 53.803 52.037 0.038 0.000 0.628 165 A CB -0.881 18.139 19.000 0.033 0.000 0.816 165 A HN 0.961 nan 8.150 nan 0.000 0.444 166 A N 0.149 123.031 122.820 0.103 0.000 1.858 166 A HA -0.159 4.167 4.320 0.010 0.000 0.216 166 A C 2.081 179.768 177.584 0.173 0.000 1.190 166 A CA 2.272 54.400 52.037 0.152 0.000 0.617 166 A CB -0.487 18.625 19.000 0.187 0.000 0.827 166 A HN 0.450 nan 8.150 nan 0.000 0.443 167 K N 0.005 120.485 120.400 0.134 0.000 2.032 167 K HA -0.090 4.236 4.320 0.010 0.000 0.209 167 K C 2.019 178.585 176.600 -0.058 0.000 1.048 167 K CA 1.767 57.978 56.287 -0.127 0.000 0.927 167 K CB -0.528 31.708 32.500 -0.439 0.000 0.712 167 K HN 0.354 nan 8.250 nan 0.000 0.441 168 A N 0.290 123.094 122.820 -0.028 0.000 1.972 168 A HA -0.069 4.257 4.320 0.010 0.000 0.219 168 A C 2.304 179.899 177.584 0.020 0.000 1.169 168 A CA 1.933 53.963 52.037 -0.011 0.000 0.635 168 A CB -0.924 18.073 19.000 -0.005 0.000 0.810 168 A HN 0.449 nan 8.150 nan 0.000 0.446 169 A N -0.447 122.399 122.820 0.043 0.000 1.930 169 A HA 0.024 4.350 4.320 0.010 0.000 0.217 169 A C 2.116 179.741 177.584 0.069 0.000 1.175 169 A CA 1.432 53.503 52.037 0.057 0.000 0.627 169 A CB -0.450 18.591 19.000 0.068 0.000 0.815 169 A HN 0.469 nan 8.150 nan 0.000 0.443 170 L N -0.955 120.316 121.223 0.080 0.000 2.209 170 L HA -0.052 4.294 4.340 0.010 0.000 0.207 170 L C 2.332 179.250 176.870 0.080 0.000 1.094 170 L CA 0.472 55.369 54.840 0.095 0.000 0.790 170 L CB -0.173 41.963 42.059 0.128 0.000 0.932 170 L HN 0.224 nan 8.230 nan 0.000 0.447 171 V N -0.729 119.209 119.914 0.040 0.000 2.535 171 V HA -0.146 3.980 4.120 0.010 0.000 0.246 171 V C 1.339 177.451 176.094 0.031 0.000 1.045 171 V CA 1.535 63.848 62.300 0.022 0.000 1.058 171 V CB -0.198 31.611 31.823 -0.023 0.000 0.689 171 V HN 0.403 nan 8.190 nan 0.000 0.461 172 D N -0.230 120.189 120.400 0.032 0.000 2.407 172 D HA 0.179 4.825 4.640 0.010 0.000 0.208 172 D C 1.123 177.453 176.300 0.051 0.000 1.083 172 D CA 0.501 54.520 54.000 0.032 0.000 0.844 172 D CB 0.438 41.248 40.800 0.018 0.000 0.967 172 D HN 0.414 nan 8.370 nan 0.000 0.506 173 G N 1.297 110.137 108.800 0.065 0.000 2.667 173 G HA2 0.154 4.120 3.960 0.010 0.000 0.250 173 G HA3 0.154 4.120 3.960 0.010 0.000 0.250 173 G C 0.272 175.230 174.900 0.096 0.000 1.212 173 G CA -0.444 44.699 45.100 0.071 0.000 0.874 173 G HN 0.122 nan 8.290 nan 0.000 0.561 174 Q N -1.054 118.797 119.800 0.084 0.000 2.337 174 Q HA 0.184 4.530 4.340 0.010 0.000 0.270 174 Q C -0.973 175.116 176.000 0.148 0.000 1.002 174 Q CA -0.423 55.443 55.803 0.105 0.000 0.888 174 Q CB 0.732 29.512 28.738 0.069 0.000 1.222 174 Q HN 0.264 nan 8.270 nan 0.000 0.400 175 F N 3.487 123.446 119.950 0.015 0.000 2.464 175 F HA 0.403 4.936 4.527 0.010 0.000 0.353 175 F C 0.619 176.428 175.800 0.015 0.000 1.191 175 F CA -0.134 57.876 58.000 0.016 0.000 1.147 175 F CB 0.065 39.072 39.000 0.013 0.000 1.294 175 F HN 0.786 nan 8.300 nan 0.000 0.583 176 G N 2.560 111.191 108.800 -0.282 0.000 2.563 176 G HA2 0.211 4.177 3.960 0.010 0.000 0.283 176 G HA3 0.211 4.177 3.960 0.010 0.000 0.283 176 G C 0.835 175.513 174.900 -0.370 0.000 1.309 176 G CA 0.099 45.064 45.100 -0.226 0.000 1.022 176 G HN 0.605 nan 8.290 nan 0.000 0.501 177 T N -2.997 111.435 114.554 -0.204 0.000 2.995 177 T HA 0.117 4.473 4.350 0.010 0.000 0.269 177 T C 1.768 176.340 174.700 -0.214 0.000 1.091 177 T CA 1.390 63.388 62.100 -0.170 0.000 1.128 177 T CB 0.035 68.856 68.868 -0.079 0.000 0.891 177 T HN 0.698 nan 8.240 nan 0.000 0.492 178 A N 0.705 123.388 122.820 -0.227 0.000 2.460 178 A HA 0.707 5.033 4.320 0.010 0.000 0.258 178 A C 1.296 178.712 177.584 -0.280 0.000 1.300 178 A CA 0.123 52.047 52.037 -0.188 0.000 0.913 178 A CB -0.908 18.024 19.000 -0.114 0.000 1.031 178 A HN 1.184 nan 8.150 nan 0.000 0.512 179 G N -0.058 108.388 108.800 -0.591 0.000 2.681 179 G HA2 0.014 3.980 3.960 0.010 0.000 0.220 179 G HA3 0.014 3.980 3.960 0.010 0.000 0.220 179 G C 0.162 174.814 174.900 -0.414 0.000 1.353 179 G CA -0.202 44.407 45.100 -0.818 0.000 0.872 179 G HN 1.656 nan 8.290 nan 0.000 0.557 180 S N -0.637 114.992 115.700 -0.118 0.000 2.601 180 S HA 0.680 5.156 4.470 0.010 0.000 0.271 180 S C -0.054 174.557 174.600 0.018 0.000 1.305 180 S CA 0.682 58.894 58.200 0.019 0.000 1.022 180 S CB 2.037 65.320 63.200 0.138 0.000 0.940 180 S HN 1.171 nan 8.310 nan 0.000 0.525 181 Q N 0.290 120.106 119.800 0.028 0.000 2.456 181 Q HA 0.681 5.027 4.340 0.010 0.000 0.284 181 Q C -2.174 173.860 176.000 0.055 0.000 1.061 181 Q CA -0.935 54.890 55.803 0.037 0.000 0.799 181 Q CB 2.343 31.081 28.738 -0.000 0.000 1.445 181 Q HN 0.699 nan 8.270 nan 0.000 0.411 182 V N 2.622 122.582 119.914 0.078 0.000 2.709 182 V HA 0.612 4.738 4.120 0.010 0.000 0.308 182 V C -1.359 174.768 176.094 0.055 0.000 1.062 182 V CA -0.462 61.886 62.300 0.080 0.000 0.901 182 V CB 2.152 34.046 31.823 0.118 0.000 1.003 182 V HN 0.647 nan 8.190 nan 0.000 0.425 183 V N 7.571 127.490 119.914 0.008 0.000 2.483 183 V HA 0.550 4.676 4.120 0.010 0.000 0.295 183 V C -0.165 175.898 176.094 -0.053 0.000 1.035 183 V CA -0.414 61.830 62.300 -0.094 0.000 0.896 183 V CB 1.695 33.450 31.823 -0.115 0.000 0.986 183 V HN 0.717 nan 8.190 nan 0.000 0.447 184 I N 4.267 124.784 120.570 -0.088 0.000 2.390 184 I HA 0.444 4.620 4.170 0.010 0.000 0.283 184 I C 0.027 176.159 176.117 0.025 0.000 1.016 184 I CA -0.210 61.123 61.300 0.056 0.000 1.151 184 I CB 1.239 39.389 38.000 0.250 0.000 1.293 184 I HN 0.581 nan 8.210 nan 0.000 0.458 185 E N 5.337 125.572 120.200 0.058 0.000 2.179 185 E HA 0.229 4.585 4.350 0.010 0.000 0.275 185 E C -0.604 176.080 176.600 0.139 0.000 0.945 185 E CA -0.739 55.720 56.400 0.098 0.000 0.792 185 E CB 2.201 31.966 29.700 0.109 0.000 1.125 185 E HN 0.504 nan 8.360 nan 0.000 0.397 186 E N 2.675 122.960 120.200 0.141 0.000 2.414 186 E HA -0.097 4.259 4.350 0.010 0.000 0.263 186 E C -1.112 175.575 176.600 0.145 0.000 1.000 186 E CA -0.057 56.420 56.400 0.128 0.000 0.914 186 E CB 0.473 30.227 29.700 0.090 0.000 0.948 186 E HN 0.369 nan 8.360 nan 0.000 0.444 187 Y N 5.567 125.886 120.300 0.031 0.000 2.359 187 Y HA 0.290 4.843 4.550 0.006 0.000 0.334 187 Y C -1.017 174.894 175.900 0.018 0.000 1.058 187 Y CA -0.275 57.839 58.100 0.024 0.000 1.244 187 Y CB 0.321 38.792 38.460 0.020 0.000 1.187 187 Y HN 0.393 nan 8.280 nan 0.000 0.510 188 L N 6.104 127.019 121.223 -0.514 0.000 2.342 188 L HA 0.568 4.914 4.340 0.010 0.000 0.271 188 L C -0.572 175.904 176.870 -0.656 0.000 1.008 188 L CA -0.907 53.657 54.840 -0.460 0.000 0.818 188 L CB 2.192 44.127 42.059 -0.207 0.000 1.296 188 L HN 0.565 nan 8.230 nan 0.000 0.427 189 E N 0.445 120.391 120.200 -0.424 0.000 2.277 189 E HA 0.804 5.160 4.350 0.010 0.000 0.266 189 E C -0.425 176.099 176.600 -0.128 0.000 0.901 189 E CA -0.676 55.553 56.400 -0.285 0.000 0.782 189 E CB 2.714 32.291 29.700 -0.205 0.000 1.228 189 E HN 0.785 nan 8.360 nan 0.000 0.424 190 G N 1.315 110.074 108.800 -0.069 0.000 2.357 190 G HA2 0.010 3.976 3.960 0.010 0.000 0.289 190 G HA3 0.010 3.976 3.960 0.010 0.000 0.289 190 G C -1.540 173.362 174.900 0.005 0.000 1.302 190 G CA -1.009 44.078 45.100 -0.023 0.000 0.936 190 G HN 0.435 nan 8.290 nan 0.000 0.513 191 E N 0.454 120.673 120.200 0.030 0.000 2.227 191 E HA 0.533 4.889 4.350 0.010 0.000 0.282 191 E C 0.177 176.856 176.600 0.132 0.000 1.015 191 E CA -0.264 56.167 56.400 0.052 0.000 0.823 191 E CB 0.706 30.418 29.700 0.021 0.000 1.081 191 E HN 0.408 nan 8.360 nan 0.000 0.396 192 E N 3.347 123.609 120.200 0.103 0.000 2.319 192 E HA 0.457 4.813 4.350 0.010 0.000 0.268 192 E C -0.611 176.128 176.600 0.233 0.000 1.050 192 E CA -0.531 55.940 56.400 0.118 0.000 0.878 192 E CB 0.890 30.592 29.700 0.005 0.000 1.066 192 E HN 0.473 nan 8.360 nan 0.000 0.406 193 F N -2.204 117.702 119.950 -0.074 0.000 2.693 193 F HA 0.502 5.034 4.527 0.008 0.000 0.309 193 F C -1.106 174.683 175.800 -0.018 0.000 1.129 193 F CA -1.115 56.831 58.000 -0.089 0.000 0.948 193 F CB 1.273 40.205 39.000 -0.114 0.000 1.315 193 F HN 0.086 nan 8.300 nan 0.000 0.447 194 S N 2.566 118.297 115.700 0.050 0.000 2.438 194 S HA 0.525 5.001 4.470 0.010 0.000 0.316 194 S C -1.549 173.122 174.600 0.118 0.000 1.084 194 S CA -0.386 57.851 58.200 0.061 0.000 1.107 194 S CB 0.959 64.153 63.200 -0.011 0.000 0.981 194 S HN 0.525 nan 8.310 nan 0.000 0.466 195 F N 4.768 124.692 119.950 -0.044 0.000 2.366 195 F HA 0.539 5.073 4.527 0.011 0.000 0.366 195 F C -0.438 175.369 175.800 0.012 0.000 1.096 195 F CA -1.675 56.327 58.000 0.002 0.000 1.060 195 F CB 0.151 39.162 39.000 0.018 0.000 1.282 195 F HN 0.464 nan 8.300 nan 0.000 0.450 196 M N 4.252 124.041 119.600 0.315 0.000 2.444 196 M HA 0.744 5.230 4.480 0.010 0.000 0.319 196 M C -0.447 175.878 176.300 0.042 0.000 1.183 196 M CA -0.645 54.711 55.300 0.094 0.000 1.032 196 M CB 1.846 34.445 32.600 -0.002 0.000 1.569 196 M HN 0.591 nan 8.290 nan 0.000 0.468 197 A N 1.556 124.337 122.820 -0.066 0.000 2.566 197 A HA 0.725 5.051 4.320 0.010 0.000 0.297 197 A C -1.483 176.133 177.584 0.053 0.000 1.059 197 A CA -0.754 51.242 52.037 -0.069 0.000 0.691 197 A CB 0.865 19.788 19.000 -0.129 0.000 1.282 197 A HN 0.571 nan 8.150 nan 0.000 0.401 198 F N 0.908 120.990 119.950 0.220 0.000 2.471 198 F HA 0.533 5.066 4.527 0.011 0.000 0.353 198 F C 0.559 176.561 175.800 0.336 0.000 1.113 198 F CA -0.359 57.815 58.000 0.290 0.000 1.262 198 F CB 1.240 40.413 39.000 0.289 0.000 1.146 198 F HN 0.292 nan 8.300 nan 0.000 0.578 199 V N 2.660 122.874 119.914 0.501 0.000 2.971 199 V HA 0.452 4.578 4.120 0.010 0.000 0.309 199 V C -0.922 175.391 176.094 0.365 0.000 1.130 199 V CA -0.966 61.555 62.300 0.368 0.000 0.964 199 V CB 2.370 34.286 31.823 0.155 0.000 1.029 199 V HN 0.727 nan 8.190 nan 0.000 0.427 200 N N 2.102 120.985 118.700 0.305 0.000 2.629 200 N HA 0.502 5.248 4.740 0.010 0.000 0.277 200 N C 0.237 175.839 175.510 0.153 0.000 1.188 200 N CA 0.857 54.042 53.050 0.226 0.000 0.835 200 N CB 1.707 40.345 38.487 0.252 0.000 1.420 200 N HN 1.126 nan 8.380 nan 0.000 0.542 201 G N 3.397 112.268 108.800 0.118 0.000 2.574 201 G HA2 -0.333 3.633 3.960 0.010 0.000 0.301 201 G HA3 -0.333 3.633 3.960 0.010 0.000 0.301 201 G C 0.529 175.449 174.900 0.034 0.000 1.166 201 G CA 0.612 45.751 45.100 0.065 0.000 0.971 201 G HN 0.565 nan 8.290 nan 0.000 0.542 202 E N 1.099 121.307 120.200 0.013 0.000 2.447 202 E HA 0.117 4.473 4.350 0.010 0.000 0.195 202 E C 0.688 177.263 176.600 -0.042 0.000 1.028 202 E CA 0.038 56.424 56.400 -0.024 0.000 0.876 202 E CB 0.143 29.826 29.700 -0.028 0.000 0.885 202 E HN 0.380 nan 8.360 nan 0.000 0.500 203 K N 1.460 121.848 120.400 -0.020 0.000 2.276 203 K HA 0.273 4.599 4.320 0.010 0.000 0.283 203 K C -0.673 175.847 176.600 -0.134 0.000 1.044 203 K CA -0.163 56.052 56.287 -0.120 0.000 0.944 203 K CB 1.959 34.404 32.500 -0.093 0.000 1.012 203 K HN -0.167 nan 8.250 nan 0.000 0.472 204 V N 3.969 123.717 119.914 -0.278 0.000 2.604 204 V HA 0.310 4.436 4.120 0.010 0.000 0.305 204 V C -1.233 174.703 176.094 -0.262 0.000 1.043 204 V CA -0.932 61.279 62.300 -0.150 0.000 0.888 204 V CB 1.072 32.819 31.823 -0.127 0.000 0.995 204 V HN 0.614 nan 8.190 nan 0.000 0.429 205 Y N 5.354 125.726 120.300 0.119 0.000 2.526 205 Y HA 0.404 4.960 4.550 0.010 0.000 0.328 205 Y C -2.261 173.703 175.900 0.107 0.000 0.995 205 Y CA -2.586 55.611 58.100 0.162 0.000 1.304 205 Y CB 1.719 40.352 38.460 0.288 0.000 1.096 205 Y HN 0.450 nan 8.280 nan 0.000 0.499 206 P HA 0.064 nan 4.420 nan 0.000 0.268 206 P C -0.395 177.069 177.300 0.272 0.000 1.205 206 P CA 0.335 63.585 63.100 0.249 0.000 0.771 206 P CB 1.639 33.552 31.700 0.356 0.000 0.858 207 L N 1.606 122.961 121.223 0.219 0.000 2.376 207 L HA 0.614 4.960 4.340 0.010 0.000 0.267 207 L C 1.058 177.765 176.870 -0.271 0.000 1.035 207 L CA -1.392 53.509 54.840 0.101 0.000 0.800 207 L CB 1.083 43.180 42.059 0.063 0.000 1.290 207 L HN 0.371 nan 8.230 nan 0.000 0.462 208 A N 1.010 123.212 122.820 -1.030 0.000 2.466 208 A HA 0.317 4.643 4.320 0.010 0.000 0.238 208 A C 0.015 177.308 177.584 -0.486 0.000 1.074 208 A CA -0.257 51.193 52.037 -0.979 0.000 0.774 208 A CB 0.005 18.207 19.000 -1.329 0.000 1.015 208 A HN 0.442 nan 8.150 nan 0.000 0.498 209 I N 0.516 120.826 120.570 -0.434 0.000 2.720 209 I HA 0.442 4.618 4.170 0.010 0.000 0.287 209 I C 0.777 176.773 176.117 -0.202 0.000 1.090 209 I CA 0.463 61.585 61.300 -0.296 0.000 1.384 209 I CB 0.958 38.751 38.000 -0.344 0.000 1.420 209 I HN 0.767 nan 8.210 nan 0.000 0.575 210 A N 5.530 128.265 122.820 -0.142 0.000 2.556 210 A HA 0.614 4.940 4.320 0.010 0.000 0.294 210 A C -0.940 176.510 177.584 -0.223 0.000 1.091 210 A CA -0.600 51.322 52.037 -0.192 0.000 0.704 210 A CB 2.206 21.111 19.000 -0.158 0.000 1.300 210 A HN 0.696 nan 8.150 nan 0.000 0.406 211 Q N 1.014 120.540 119.800 -0.455 0.000 2.325 211 Q HA 0.415 4.761 4.340 0.010 0.000 0.270 211 Q C -1.412 174.365 176.000 -0.371 0.000 1.020 211 Q CA -0.614 54.926 55.803 -0.437 0.000 0.785 211 Q CB 1.628 29.989 28.738 -0.628 0.000 1.259 211 Q HN 0.797 nan 8.270 nan 0.000 0.452 212 D N 1.196 121.473 120.400 -0.205 0.000 2.383 212 D HA 0.196 4.842 4.640 0.010 0.000 0.248 212 D C -1.178 174.975 176.300 -0.246 0.000 1.170 212 D CA 0.103 54.060 54.000 -0.072 0.000 0.977 212 D CB 0.708 41.519 40.800 0.018 0.000 1.120 212 D HN 0.575 nan 8.370 nan 0.000 0.481 213 H N 0.426 119.520 119.070 0.040 0.000 2.761 213 H HA 0.260 4.819 4.556 0.005 0.000 0.263 213 H C 0.457 175.824 175.328 0.065 0.000 1.292 213 H CA -0.476 55.614 56.048 0.070 0.000 1.540 213 H CB 1.282 31.105 29.762 0.101 0.000 1.569 213 H HN 0.236 nan 8.280 nan 0.000 0.510 214 K N 1.042 121.501 120.400 0.099 0.000 2.097 214 K HA 0.027 4.353 4.320 0.010 0.000 0.205 214 K C 0.554 177.192 176.600 0.063 0.000 1.050 214 K CA 0.574 56.907 56.287 0.077 0.000 0.938 214 K CB 0.231 32.756 32.500 0.042 0.000 0.718 214 K HN 0.241 nan 8.250 nan 0.000 0.442 215 R N 0.753 121.292 120.500 0.065 0.000 2.590 215 R HA 0.103 4.449 4.340 0.010 0.000 0.274 215 R C 1.080 177.379 176.300 -0.003 0.000 1.061 215 R CA 0.200 56.314 56.100 0.024 0.000 1.081 215 R CB 0.284 30.618 30.300 0.057 0.000 0.984 215 R HN 0.146 nan 8.270 nan 0.000 0.448 216 A N 2.902 125.616 122.820 -0.176 0.000 1.969 216 A HA -0.083 4.243 4.320 0.010 0.000 0.218 216 A C 0.026 177.484 177.584 -0.210 0.000 1.169 216 A CA 1.214 53.074 52.037 -0.294 0.000 0.635 216 A CB -0.198 18.376 19.000 -0.709 0.000 0.810 216 A HN 0.608 nan 8.150 nan 0.000 0.445 217 Y N -0.431 119.988 120.300 0.198 0.000 2.621 217 Y HA 0.473 5.026 4.550 0.005 0.000 0.334 217 Y C -0.242 175.745 175.900 0.145 0.000 1.074 217 Y CA -2.532 55.673 58.100 0.175 0.000 1.149 217 Y CB 0.183 38.701 38.460 0.097 0.000 1.302 217 Y HN -0.006 nan 8.280 nan 0.000 0.501 218 D N 0.392 120.976 120.400 0.306 0.000 2.506 218 D HA 0.271 4.917 4.640 0.010 0.000 0.234 218 D C 1.085 177.486 176.300 0.167 0.000 1.143 218 D CA 1.894 56.012 54.000 0.196 0.000 0.871 218 D CB 0.354 41.233 40.800 0.133 0.000 1.190 218 D HN 0.871 nan 8.370 nan 0.000 0.459 219 G N 2.114 110.999 108.800 0.143 0.000 2.176 219 G HA2 -0.325 3.641 3.960 0.010 0.000 0.252 219 G HA3 -0.325 3.641 3.960 0.010 0.000 0.252 219 G C 0.140 175.117 174.900 0.129 0.000 1.024 219 G CA 0.170 45.342 45.100 0.119 0.000 0.755 219 G HN 0.736 nan 8.290 nan 0.000 0.507 220 D N -0.305 120.186 120.400 0.151 0.000 2.701 220 D HA -0.133 4.513 4.640 0.010 0.000 0.235 220 D C 0.649 177.024 176.300 0.125 0.000 1.155 220 D CA 1.856 55.936 54.000 0.133 0.000 0.649 220 D CB -0.187 40.679 40.800 0.109 0.000 1.050 220 D HN 0.766 nan 8.370 nan 0.000 0.425 221 E N -0.376 119.925 120.200 0.167 0.000 2.250 221 E HA 0.571 4.927 4.350 0.010 0.000 0.265 221 E C 1.160 177.895 176.600 0.225 0.000 1.033 221 E CA 0.082 56.602 56.400 0.200 0.000 0.888 221 E CB 1.536 31.379 29.700 0.239 0.000 1.151 221 E HN 0.353 nan 8.360 nan 0.000 0.412 222 G N 1.787 110.733 108.800 0.242 0.000 2.698 222 G HA2 -0.167 3.799 3.960 0.010 0.000 0.225 222 G HA3 -0.167 3.799 3.960 0.010 0.000 0.225 222 G C -2.577 172.325 174.900 0.002 0.000 1.345 222 G CA -0.641 44.560 45.100 0.168 0.000 0.871 222 G HN 0.445 nan 8.290 nan 0.000 0.540 223 P HA 0.237 nan 4.420 nan 0.000 0.275 223 P C -0.355 176.892 177.300 -0.088 0.000 1.266 223 P CA -0.524 62.540 63.100 -0.059 0.000 0.793 223 P CB 0.561 32.221 31.700 -0.066 0.000 1.074 224 N N -0.357 118.309 118.700 -0.057 0.000 2.530 224 N HA 0.262 5.008 4.740 0.010 0.000 0.277 224 N C 0.499 175.961 175.510 -0.080 0.000 1.168 224 N CA 0.221 53.246 53.050 -0.042 0.000 0.979 224 N CB 0.835 39.315 38.487 -0.012 0.000 1.141 224 N HN 0.542 nan 8.380 nan 0.000 0.459 225 T N -3.532 110.999 114.554 -0.038 0.000 2.773 225 T HA 0.488 4.844 4.350 0.010 0.000 0.278 225 T C 1.090 175.844 174.700 0.090 0.000 1.011 225 T CA -0.709 61.374 62.100 -0.028 0.000 1.014 225 T CB 1.069 69.977 68.868 0.068 0.000 1.293 225 T HN 0.320 nan 8.240 nan 0.000 0.554 226 G N -1.024 107.897 108.800 0.202 0.000 2.848 226 G HA2 0.468 4.434 3.960 0.010 0.000 0.208 226 G HA3 0.468 4.434 3.960 0.010 0.000 0.208 226 G C 0.846 175.837 174.900 0.151 0.000 1.152 226 G CA 0.001 45.205 45.100 0.173 0.000 0.789 226 G HN 1.682 nan 8.290 nan 0.000 0.531 227 G N -0.521 108.374 108.800 0.158 0.000 3.088 227 G HA2 0.072 4.038 3.960 0.010 0.000 0.620 227 G HA3 0.072 4.038 3.960 0.010 0.000 0.620 227 G C 0.152 175.124 174.900 0.121 0.000 1.375 227 G CA -0.521 44.658 45.100 0.132 0.000 1.016 227 G HN -0.045 nan 8.290 nan 0.000 0.590 228 M N 0.947 120.626 119.600 0.132 0.000 2.428 228 M HA 0.346 4.832 4.480 0.010 0.000 0.239 228 M C 1.134 177.456 176.300 0.036 0.000 1.121 228 M CA 1.006 56.357 55.300 0.084 0.000 1.019 228 M CB 0.030 32.700 32.600 0.116 0.000 1.485 228 M HN 1.758 nan 8.290 nan 0.000 0.484 229 G N -0.057 108.788 108.800 0.075 0.000 2.328 229 G HA2 0.576 4.542 3.960 0.010 0.000 0.299 229 G HA3 0.576 4.542 3.960 0.010 0.000 0.299 229 G C -2.177 172.832 174.900 0.181 0.000 1.435 229 G CA -0.237 44.871 45.100 0.014 0.000 0.865 229 G HN 0.383 nan 8.290 nan 0.000 0.601 230 A N -0.768 122.123 122.820 0.118 0.000 2.586 230 A HA 0.997 5.323 4.320 0.010 0.000 0.291 230 A C -1.410 176.264 177.584 0.149 0.000 1.062 230 A CA -0.158 51.971 52.037 0.153 0.000 0.666 230 A CB 1.213 20.230 19.000 0.029 0.000 1.281 230 A HN 2.399 nan 8.150 nan 0.000 0.421 231 Y N -1.503 118.869 120.300 0.120 0.000 2.625 231 Y HA 0.898 5.454 4.550 0.009 0.000 0.338 231 Y C -0.441 175.477 175.900 0.030 0.000 1.123 231 Y CA -0.778 57.360 58.100 0.062 0.000 1.046 231 Y CB 1.308 39.813 38.460 0.075 0.000 1.299 231 Y HN 1.380 nan 8.280 nan 0.000 0.464 232 S N 2.812 118.640 115.700 0.213 0.000 2.543 232 S HA 0.664 5.140 4.470 0.010 0.000 0.271 232 S C -3.151 171.516 174.600 0.111 0.000 1.148 232 S CA -1.279 56.974 58.200 0.088 0.000 0.914 232 S CB 1.965 65.156 63.200 -0.014 0.000 1.096 232 S HN 0.663 nan 8.310 nan 0.000 0.471 233 P HA 0.350 nan 4.420 nan 0.000 0.297 233 P C -0.905 176.462 177.300 0.111 0.000 1.303 233 P CA -0.428 62.672 63.100 -0.001 0.000 0.753 233 P CB 0.452 32.117 31.700 -0.057 0.000 1.281 234 V N 0.469 120.393 119.914 0.016 0.000 2.320 234 V HA 0.145 4.271 4.120 0.010 0.000 0.268 234 V C -1.645 174.437 176.094 -0.020 0.000 1.021 234 V CA -1.212 61.140 62.300 0.087 0.000 0.813 234 V CB 0.628 32.429 31.823 -0.037 0.000 1.054 234 V HN 0.401 nan 8.190 nan 0.000 0.444 235 P HA -0.233 nan 4.420 nan 0.000 0.216 235 P C 1.772 179.035 177.300 -0.061 0.000 1.154 235 P CA 1.230 64.307 63.100 -0.038 0.000 0.865 235 P CB 0.189 31.875 31.700 -0.024 0.000 0.789 236 Q N -0.907 118.868 119.800 -0.041 0.000 2.500 236 Q HA -0.080 4.266 4.340 0.010 0.000 0.213 236 Q C 0.337 176.265 176.000 -0.119 0.000 0.974 236 Q CA 1.027 56.795 55.803 -0.058 0.000 0.918 236 Q CB -0.488 28.237 28.738 -0.022 0.000 0.980 236 Q HN 0.235 nan 8.270 nan 0.000 0.505 237 I N 3.625 124.080 120.570 -0.191 0.000 2.291 237 I HA 0.108 4.284 4.170 0.010 0.000 0.290 237 I C 0.470 176.420 176.117 -0.279 0.000 1.050 237 I CA -0.533 60.564 61.300 -0.338 0.000 1.245 237 I CB 0.820 38.446 38.000 -0.623 0.000 1.405 237 I HN 0.100 nan 8.210 nan 0.000 0.478 238 S N 4.485 120.058 115.700 -0.212 0.000 2.576 238 S HA 0.064 4.540 4.470 0.010 0.000 0.272 238 S C 0.875 175.372 174.600 -0.172 0.000 1.352 238 S CA -0.411 57.696 58.200 -0.155 0.000 1.021 238 S CB 1.131 64.267 63.200 -0.107 0.000 0.887 238 S HN 0.531 nan 8.310 nan 0.000 0.542 239 D N 1.376 121.701 120.400 -0.125 0.000 2.219 239 D HA -0.061 4.585 4.640 0.010 0.000 0.205 239 D C 1.663 177.917 176.300 -0.077 0.000 0.970 239 D CA 1.222 55.156 54.000 -0.110 0.000 0.851 239 D CB -0.235 40.521 40.800 -0.074 0.000 0.943 239 D HN 0.686 nan 8.370 nan 0.000 0.488 240 E N 0.492 120.654 120.200 -0.063 0.000 2.051 240 E HA -0.149 4.207 4.350 0.010 0.000 0.192 240 E C 1.886 178.467 176.600 -0.031 0.000 0.991 240 E CA 0.607 56.986 56.400 -0.034 0.000 0.799 240 E CB -0.264 29.418 29.700 -0.029 0.000 0.748 240 E HN 0.118 nan 8.360 nan 0.000 0.449 241 M N 0.041 119.600 119.600 -0.068 0.000 2.108 241 M HA -0.124 4.362 4.480 0.010 0.000 0.261 241 M C 2.018 178.302 176.300 -0.027 0.000 1.066 241 M CA 1.470 56.732 55.300 -0.064 0.000 1.107 241 M CB -0.220 32.280 32.600 -0.167 0.000 1.356 241 M HN 0.175 nan 8.290 nan 0.000 0.406 242 M N -0.371 119.161 119.600 -0.112 0.000 2.132 242 M HA -0.191 4.295 4.480 0.010 0.000 0.263 242 M C 1.070 177.446 176.300 0.126 0.000 1.065 242 M CA 2.128 57.382 55.300 -0.077 0.000 1.122 242 M CB -1.047 31.396 32.600 -0.260 0.000 1.365 242 M HN 0.262 nan 8.290 nan 0.000 0.411 243 D N 0.588 121.029 120.400 0.068 0.000 2.144 243 D HA -0.021 4.625 4.640 0.010 0.000 0.200 243 D C 2.033 178.401 176.300 0.113 0.000 0.978 243 D CA 1.566 55.626 54.000 0.100 0.000 0.833 243 D CB -0.007 40.822 40.800 0.049 0.000 0.961 243 D HN 0.490 nan 8.370 nan 0.000 0.470 244 A N 0.931 123.808 122.820 0.095 0.000 1.877 244 A HA -0.071 4.255 4.320 0.010 0.000 0.216 244 A C 2.282 179.944 177.584 0.130 0.000 1.186 244 A CA 1.975 54.066 52.037 0.089 0.000 0.620 244 A CB -1.009 18.034 19.000 0.071 0.000 0.822 244 A HN 0.240 nan 8.150 nan 0.000 0.443 245 A N -0.577 122.374 122.820 0.218 0.000 1.908 245 A HA -0.073 4.253 4.320 0.010 0.000 0.218 245 A C 2.149 179.843 177.584 0.183 0.000 1.181 245 A CA 1.846 54.044 52.037 0.269 0.000 0.627 245 A CB -0.645 18.680 19.000 0.542 0.000 0.818 245 A HN 0.727 nan 8.150 nan 0.000 0.445 246 L N -0.388 120.988 121.223 0.256 0.000 2.017 246 L HA -0.112 4.234 4.340 0.010 0.000 0.208 246 L C 1.962 178.841 176.870 0.016 0.000 1.073 246 L CA 2.334 57.223 54.840 0.083 0.000 0.745 246 L CB -0.532 41.648 42.059 0.200 0.000 0.894 246 L HN 0.347 nan 8.230 nan 0.000 0.432 247 E N -0.628 119.601 120.200 0.048 0.000 2.318 247 E HA 0.122 4.478 4.350 0.010 0.000 0.193 247 E C 1.900 178.510 176.600 0.016 0.000 0.998 247 E CA 0.941 57.354 56.400 0.021 0.000 0.859 247 E CB -0.015 29.702 29.700 0.028 0.000 0.812 247 E HN 0.593 nan 8.360 nan 0.000 0.492 248 A N -0.279 122.559 122.820 0.030 0.000 2.288 248 A HA 0.283 4.609 4.320 0.010 0.000 0.216 248 A C 1.832 179.431 177.584 0.024 0.000 1.199 248 A CA 0.033 52.087 52.037 0.027 0.000 0.891 248 A CB 0.273 19.294 19.000 0.035 0.000 0.923 248 A HN 0.083 nan 8.150 nan 0.000 0.500 249 I N -1.574 119.008 120.570 0.019 0.000 3.623 249 I HA 0.099 4.275 4.170 0.010 0.000 0.253 249 I C 1.993 178.113 176.117 0.006 0.000 1.144 249 I CA 0.157 61.474 61.300 0.030 0.000 1.461 249 I CB -0.229 37.780 38.000 0.015 0.000 1.575 249 I HN 0.127 nan 8.210 nan 0.000 0.445 250 L N 0.877 122.054 121.223 -0.078 0.000 1.976 250 L HA -0.168 4.178 4.340 0.010 0.000 0.209 250 L C 2.811 179.590 176.870 -0.152 0.000 1.071 250 L CA 1.666 56.410 54.840 -0.161 0.000 0.746 250 L CB -0.690 41.166 42.059 -0.339 0.000 0.890 250 L HN 0.206 nan 8.230 nan 0.000 0.432 251 R N -0.186 120.243 120.500 -0.119 0.000 2.070 251 R HA -0.151 4.195 4.340 0.010 0.000 0.233 251 R C -0.043 176.195 176.300 -0.104 0.000 1.137 251 R CA 1.606 57.643 56.100 -0.104 0.000 0.945 251 R CB -1.694 28.564 30.300 -0.071 0.000 0.845 251 R HN 0.342 nan 8.270 nan 0.000 0.430 252 P HA -0.070 nan 4.420 nan 0.000 0.218 252 P C 0.870 178.077 177.300 -0.155 0.000 1.149 252 P CA 1.481 64.534 63.100 -0.078 0.000 0.817 252 P CB 0.010 31.698 31.700 -0.020 0.000 0.785 253 A N 0.057 122.776 122.820 -0.169 0.000 1.898 253 A HA -0.038 4.288 4.320 0.010 0.000 0.216 253 A C 2.293 179.672 177.584 -0.342 0.000 1.181 253 A CA 1.819 53.681 52.037 -0.292 0.000 0.620 253 A CB -1.539 17.246 19.000 -0.358 0.000 0.819 253 A HN 0.176 nan 8.150 nan 0.000 0.442 254 A N -0.072 122.581 122.820 -0.278 0.000 1.902 254 A HA -0.165 4.161 4.320 0.010 0.000 0.217 254 A C 2.123 179.597 177.584 -0.184 0.000 1.181 254 A CA 1.820 53.720 52.037 -0.229 0.000 0.623 254 A CB -0.420 18.479 19.000 -0.169 0.000 0.818 254 A HN 0.522 nan 8.150 nan 0.000 0.443 255 K N -0.438 119.852 120.400 -0.183 0.000 2.097 255 K HA -0.020 4.306 4.320 0.010 0.000 0.205 255 K C 2.344 178.771 176.600 -0.288 0.000 1.050 255 K CA 0.974 57.159 56.287 -0.169 0.000 0.938 255 K CB -0.299 32.128 32.500 -0.121 0.000 0.718 255 K HN 0.445 nan 8.250 nan 0.000 0.442 256 A N 1.635 124.170 122.820 -0.475 0.000 1.858 256 A HA -0.150 4.176 4.320 0.010 0.000 0.216 256 A C 2.128 179.375 177.584 -0.561 0.000 1.190 256 A CA 1.279 52.744 52.037 -0.953 0.000 0.617 256 A CB -0.737 17.604 19.000 -1.099 0.000 0.827 256 A HN 0.163 nan 8.150 nan 0.000 0.443 257 L N -0.838 120.188 121.223 -0.328 0.000 2.079 257 L HA -0.231 4.115 4.340 0.010 0.000 0.210 257 L C 3.053 179.880 176.870 -0.071 0.000 1.081 257 L CA 1.068 55.829 54.840 -0.131 0.000 0.752 257 L CB -0.482 41.532 42.059 -0.074 0.000 0.896 257 L HN 0.479 nan 8.230 nan 0.000 0.433 258 A N -0.208 122.556 122.820 -0.094 0.000 1.897 258 A HA -0.064 4.262 4.320 0.010 0.000 0.215 258 A C 2.486 180.048 177.584 -0.036 0.000 1.181 258 A CA 1.359 53.369 52.037 -0.045 0.000 0.620 258 A CB -0.595 18.381 19.000 -0.042 0.000 0.821 258 A HN 0.371 nan 8.150 nan 0.000 0.443 259 A N -0.566 122.212 122.820 -0.069 0.000 2.067 259 A HA -0.066 4.260 4.320 0.010 0.000 0.219 259 A C 1.557 179.172 177.584 0.051 0.000 1.158 259 A CA 1.319 53.356 52.037 -0.000 0.000 0.661 259 A CB -0.218 18.798 19.000 0.026 0.000 0.801 259 A HN 0.422 nan 8.150 nan 0.000 0.452 260 E N -0.887 119.333 120.200 0.033 0.000 2.419 260 E HA 0.227 4.583 4.350 0.010 0.000 0.190 260 E C 0.918 177.552 176.600 0.056 0.000 1.040 260 E CA 0.470 56.922 56.400 0.088 0.000 0.900 260 E CB -0.265 29.520 29.700 0.141 0.000 1.054 260 E HN 0.709 nan 8.360 nan 0.000 0.462 261 G N 2.413 111.230 108.800 0.029 0.000 2.176 261 G HA2 -0.334 3.632 3.960 0.010 0.000 0.252 261 G HA3 -0.334 3.632 3.960 0.010 0.000 0.252 261 G C 0.384 175.286 174.900 0.003 0.000 1.024 261 G CA 0.162 45.270 45.100 0.014 0.000 0.755 261 G HN 0.260 nan 8.290 nan 0.000 0.507 262 R N 0.255 120.760 120.500 0.009 0.000 2.701 262 R HA 0.228 4.574 4.340 0.010 0.000 0.281 262 R C -2.625 173.687 176.300 0.020 0.000 1.367 262 R CA -1.391 54.713 56.100 0.006 0.000 1.510 262 R CB 1.585 31.901 30.300 0.027 0.000 1.306 262 R HN 0.286 nan 8.270 nan 0.000 0.682 263 P HA -0.112 nan 4.420 nan 0.000 0.265 263 P C -0.654 176.675 177.300 0.049 0.000 1.193 263 P CA 0.314 63.431 63.100 0.028 0.000 0.765 263 P CB 0.568 32.276 31.700 0.012 0.000 0.823 264 F N 4.635 124.538 119.950 -0.079 0.000 2.421 264 F HA 0.515 5.048 4.527 0.010 0.000 0.337 264 F C -0.594 175.153 175.800 -0.089 0.000 1.105 264 F CA -0.907 57.035 58.000 -0.097 0.000 1.049 264 F CB 1.215 40.142 39.000 -0.121 0.000 1.139 264 F HN 0.174 nan 8.300 nan 0.000 0.479 265 L N 5.978 126.971 121.223 -0.383 0.000 2.436 265 L HA 0.922 5.268 4.340 0.010 0.000 0.268 265 L C -0.406 176.095 176.870 -0.616 0.000 0.974 265 L CA 0.379 55.076 54.840 -0.238 0.000 0.826 265 L CB 1.538 43.479 42.059 -0.196 0.000 1.291 265 L HN 0.922 nan 8.230 nan 0.000 0.406 266 G N 2.768 111.231 108.800 -0.562 0.000 2.250 266 G HA2 0.077 4.043 3.960 0.010 0.000 0.196 266 G HA3 0.077 4.043 3.960 0.010 0.000 0.196 266 G C -1.619 173.141 174.900 -0.234 0.000 1.308 266 G CA -0.359 44.053 45.100 -1.145 0.000 1.207 266 G HN 0.792 nan 8.290 nan 0.000 0.505 267 V N 1.223 121.103 119.914 -0.058 0.000 2.357 267 V HA 0.609 4.735 4.120 0.010 0.000 0.284 267 V C -0.096 176.092 176.094 0.157 0.000 1.018 267 V CA -0.461 61.874 62.300 0.057 0.000 0.841 267 V CB 1.119 32.742 31.823 -0.334 0.000 0.991 267 V HN 0.819 nan 8.190 nan 0.000 0.437 268 L N 6.482 127.695 121.223 -0.016 0.000 2.265 268 L HA 0.425 4.771 4.340 0.010 0.000 0.288 268 L C -0.768 176.121 176.870 0.032 0.000 1.058 268 L CA 0.033 54.729 54.840 -0.241 0.000 0.809 268 L CB 0.587 42.312 42.059 -0.556 0.000 1.179 268 L HN 0.670 nan 8.230 nan 0.000 0.429 269 Y N 5.517 125.808 120.300 -0.014 0.000 2.356 269 Y HA 0.711 5.267 4.550 0.009 0.000 0.334 269 Y C -0.508 175.428 175.900 0.060 0.000 0.958 269 Y CA -1.281 56.840 58.100 0.034 0.000 1.196 269 Y CB 1.210 39.707 38.460 0.062 0.000 1.137 269 Y HN 0.790 nan 8.280 nan 0.000 0.485 270 A N 4.695 127.717 122.820 0.335 0.000 2.249 270 A HA 0.553 4.879 4.320 0.010 0.000 0.314 270 A C 0.120 177.636 177.584 -0.113 0.000 1.290 270 A CA -0.352 51.636 52.037 -0.082 0.000 0.893 270 A CB 0.354 19.252 19.000 -0.170 0.000 1.165 270 A HN 0.986 nan 8.150 nan 0.000 0.530 271 G N 2.520 111.105 108.800 -0.358 0.000 2.391 271 G HA2 0.523 4.489 3.960 0.010 0.000 0.305 271 G HA3 0.523 4.489 3.960 0.010 0.000 0.305 271 G C -0.301 174.363 174.900 -0.393 0.000 1.072 271 G CA -0.179 44.754 45.100 -0.277 0.000 1.016 271 G HN 0.664 nan 8.290 nan 0.000 0.418 272 L N 1.411 122.332 121.223 -0.503 0.000 2.256 272 L HA 0.723 5.069 4.340 0.010 0.000 0.261 272 L C -0.055 176.568 176.870 -0.412 0.000 1.022 272 L CA -1.176 53.316 54.840 -0.581 0.000 0.828 272 L CB 2.421 43.912 42.059 -0.946 0.000 1.374 272 L HN 0.419 nan 8.230 nan 0.000 0.436 273 M N 0.994 120.475 119.600 -0.199 0.000 2.267 273 M HA 0.587 5.073 4.480 0.010 0.000 0.289 273 M C -1.307 175.093 176.300 0.166 0.000 1.043 273 M CA -0.500 54.810 55.300 0.016 0.000 0.928 273 M CB 2.066 34.640 32.600 -0.043 0.000 1.613 273 M HN 0.662 nan 8.290 nan 0.000 0.450 274 A N 3.582 126.583 122.820 0.303 0.000 2.415 274 A HA 0.531 4.857 4.320 0.010 0.000 0.309 274 A C 0.227 177.851 177.584 0.068 0.000 1.356 274 A CA -0.254 51.907 52.037 0.207 0.000 0.998 274 A CB -0.420 18.630 19.000 0.082 0.000 1.145 274 A HN 0.815 nan 8.150 nan 0.000 0.545 275 T N -0.942 113.635 114.554 0.038 0.000 2.897 275 T HA 0.561 4.917 4.350 0.010 0.000 0.278 275 T C 1.325 176.024 174.700 -0.003 0.000 0.981 275 T CA -0.006 62.092 62.100 -0.003 0.000 0.973 275 T CB 1.324 70.177 68.868 -0.024 0.000 1.092 275 T HN 0.953 nan 8.240 nan 0.000 0.543 276 A N 0.929 123.742 122.820 -0.012 0.000 2.070 276 A HA -0.034 4.292 4.320 0.010 0.000 0.220 276 A C 1.958 179.539 177.584 -0.004 0.000 1.159 276 A CA 0.995 53.027 52.037 -0.009 0.000 0.656 276 A CB -0.795 18.200 19.000 -0.010 0.000 0.800 276 A HN 0.844 nan 8.150 nan 0.000 0.453 277 N N -0.436 118.261 118.700 -0.003 0.000 2.280 277 N HA 0.296 5.042 4.740 0.010 0.000 0.192 277 N C 0.768 176.283 175.510 0.008 0.000 1.109 277 N CA 0.970 54.021 53.050 0.001 0.000 0.855 277 N CB 0.694 39.180 38.487 -0.002 0.000 0.974 277 N HN 0.592 nan 8.380 nan 0.000 0.482 278 G N 1.491 110.300 108.800 0.015 0.000 2.353 278 G HA2 -0.111 3.855 3.960 0.010 0.000 0.615 278 G HA3 -0.111 3.855 3.960 0.010 0.000 0.615 278 G C -3.276 171.656 174.900 0.054 0.000 1.280 278 G CA -1.032 44.087 45.100 0.032 0.000 1.000 278 G HN -0.091 nan 8.290 nan 0.000 0.516 279 P HA 0.413 nan 4.420 nan 0.000 0.275 279 P C -0.945 176.376 177.300 0.035 0.000 1.228 279 P CA 0.179 63.355 63.100 0.127 0.000 0.786 279 P CB 1.172 33.004 31.700 0.219 0.000 0.927 280 K N 1.240 121.628 120.400 -0.020 0.000 2.501 280 K HA 0.373 4.699 4.320 0.010 0.000 0.252 280 K C -0.851 175.651 176.600 -0.165 0.000 0.934 280 K CA -1.116 55.128 56.287 -0.073 0.000 0.797 280 K CB 2.446 34.912 32.500 -0.055 0.000 1.270 280 K HN 0.143 nan 8.250 nan 0.000 0.431 281 V N 4.530 124.315 119.914 -0.216 0.000 2.572 281 V HA 0.051 4.177 4.120 0.010 0.000 0.291 281 V C 1.346 177.264 176.094 -0.293 0.000 1.039 281 V CA 0.382 62.459 62.300 -0.373 0.000 1.055 281 V CB 0.513 32.031 31.823 -0.508 0.000 0.969 281 V HN 0.780 nan 8.190 nan 0.000 0.482 282 I N 2.193 122.570 120.570 -0.323 0.000 2.947 282 I HA 0.250 4.426 4.170 0.010 0.000 0.263 282 I C 0.841 176.813 176.117 -0.241 0.000 1.130 282 I CA 0.641 61.809 61.300 -0.220 0.000 1.448 282 I CB 0.581 38.468 38.000 -0.188 0.000 1.222 282 I HN 0.650 nan 8.210 nan 0.000 0.453 283 E N -1.047 118.943 120.200 -0.350 0.000 2.430 283 E HA 0.463 4.819 4.350 0.010 0.000 0.279 283 E C -1.716 174.602 176.600 -0.470 0.000 1.003 283 E CA -0.529 55.681 56.400 -0.316 0.000 0.801 283 E CB 2.730 32.292 29.700 -0.229 0.000 1.313 283 E HN -0.186 nan 8.360 nan 0.000 0.459 284 F N 1.332 121.148 119.950 -0.224 0.000 2.532 284 F HA 0.538 5.072 4.527 0.012 0.000 0.321 284 F C -0.184 175.472 175.800 -0.241 0.000 1.089 284 F CA -0.663 57.196 58.000 -0.237 0.000 0.926 284 F CB 1.632 40.531 39.000 -0.169 0.000 1.168 284 F HN 0.220 nan 8.300 nan 0.000 0.459 285 N N 1.294 119.972 118.700 -0.037 0.000 2.238 285 N HA 0.513 5.259 4.740 0.010 0.000 0.302 285 N C -0.645 174.948 175.510 0.137 0.000 1.072 285 N CA -0.524 52.506 53.050 -0.034 0.000 0.792 285 N CB 2.231 40.575 38.487 -0.239 0.000 1.425 285 N HN 0.608 nan 8.380 nan 0.000 0.478 286 A N 1.436 124.365 122.820 0.183 0.000 2.577 286 A HA 0.332 4.658 4.320 0.010 0.000 0.280 286 A C -0.078 177.662 177.584 0.261 0.000 1.331 286 A CA 0.050 52.278 52.037 0.318 0.000 0.935 286 A CB -0.301 18.877 19.000 0.296 0.000 1.082 286 A HN 0.654 nan 8.150 nan 0.000 0.525 287 R N -2.910 117.731 120.500 0.234 0.000 2.756 287 R HA 0.528 4.874 4.340 0.010 0.000 0.273 287 R C -1.030 175.420 176.300 0.250 0.000 1.030 287 R CA -1.098 55.109 56.100 0.177 0.000 0.887 287 R CB -0.389 30.011 30.300 0.167 0.000 1.274 287 R HN -0.049 nan 8.270 nan 0.000 0.461 288 F N 0.944 121.011 119.950 0.195 0.000 2.629 288 F HA 0.364 4.897 4.527 0.009 0.000 0.369 288 F C 1.644 177.505 175.800 0.102 0.000 1.125 288 F CA 1.422 59.497 58.000 0.125 0.000 1.330 288 F CB 0.377 39.446 39.000 0.116 0.000 1.071 288 F HN 0.640 nan 8.300 nan 0.000 0.595 289 G N 1.926 110.812 108.800 0.144 0.000 2.476 289 G HA2 0.330 4.296 3.960 0.010 0.000 0.269 289 G HA3 0.330 4.296 3.960 0.010 0.000 0.269 289 G C -1.404 173.538 174.900 0.071 0.000 1.195 289 G CA -0.440 44.703 45.100 0.071 0.000 0.843 289 G HN 0.563 nan 8.290 nan 0.000 0.545 290 D N 0.758 121.224 120.400 0.110 0.000 2.593 290 D HA 0.325 4.972 4.640 0.010 0.000 0.251 290 D C -1.864 174.468 176.300 0.054 0.000 1.140 290 D CA -1.835 52.191 54.000 0.044 0.000 0.855 290 D CB 2.803 43.637 40.800 0.056 0.000 1.267 290 D HN 0.115 nan 8.370 nan 0.000 0.532 291 P HA 0.106 nan 4.420 nan 0.000 0.255 291 P C 0.428 177.691 177.300 -0.063 0.000 1.301 291 P CA 0.141 63.219 63.100 -0.037 0.000 0.817 291 P CB 0.646 32.328 31.700 -0.030 0.000 1.259 292 E N 0.958 121.118 120.200 -0.066 0.000 2.153 292 E HA -0.137 4.219 4.350 0.010 0.000 0.194 292 E C 2.268 178.809 176.600 -0.098 0.000 0.988 292 E CA 1.669 58.008 56.400 -0.101 0.000 0.811 292 E CB -0.821 28.762 29.700 -0.196 0.000 0.746 292 E HN 0.259 nan 8.360 nan 0.000 0.466 293 A N 0.607 123.350 122.820 -0.129 0.000 1.933 293 A HA -0.270 4.056 4.320 0.010 0.000 0.218 293 A C 2.022 179.436 177.584 -0.284 0.000 1.175 293 A CA 1.571 53.457 52.037 -0.251 0.000 0.628 293 A CB -0.462 18.298 19.000 -0.400 0.000 0.814 293 A HN 0.152 nan 8.150 nan 0.000 0.444 294 Q N -0.516 119.096 119.800 -0.313 0.000 2.226 294 Q HA -0.080 4.266 4.340 0.010 0.000 0.204 294 Q C 1.906 177.845 176.000 -0.101 0.000 0.975 294 Q CA 1.820 57.382 55.803 -0.402 0.000 0.866 294 Q CB -0.350 28.211 28.738 -0.295 0.000 0.915 294 Q HN 0.766 nan 8.270 nan 0.000 0.440 295 V N -5.255 114.634 119.914 -0.042 0.000 3.621 295 V HA 0.141 4.267 4.120 0.010 0.000 0.263 295 V C 1.562 177.699 176.094 0.072 0.000 1.272 295 V CA 0.169 62.490 62.300 0.035 0.000 1.080 295 V CB 0.144 31.987 31.823 0.034 0.000 0.816 295 V HN 0.068 nan 8.190 nan 0.000 0.451 296 V N 0.242 120.190 119.914 0.057 0.000 2.492 296 V HA 0.077 4.203 4.120 0.010 0.000 0.241 296 V C 2.492 178.758 176.094 0.287 0.000 1.041 296 V CA 1.527 63.916 62.300 0.149 0.000 1.057 296 V CB -0.111 31.775 31.823 0.105 0.000 0.711 296 V HN 0.405 nan 8.190 nan 0.000 0.468 297 L N 0.313 121.636 121.223 0.166 0.000 2.042 297 L HA -0.135 4.211 4.340 0.010 0.000 0.210 297 L C -0.246 176.797 176.870 0.287 0.000 1.076 297 L CA 1.800 56.752 54.840 0.185 0.000 0.749 297 L CB -1.746 40.340 42.059 0.045 0.000 0.893 297 L HN 0.376 nan 8.230 nan 0.000 0.432 298 P HA -0.107 nan 4.420 nan 0.000 0.230 298 P C 1.080 178.561 177.300 0.302 0.000 1.158 298 P CA 1.135 64.506 63.100 0.453 0.000 0.769 298 P CB -0.002 31.905 31.700 0.345 0.000 0.807 299 R N -1.536 119.148 120.500 0.306 0.000 2.334 299 R HA 0.175 4.521 4.340 0.010 0.000 0.216 299 R C 0.231 176.708 176.300 0.296 0.000 0.905 299 R CA -0.384 55.921 56.100 0.341 0.000 1.064 299 R CB -0.129 30.425 30.300 0.424 0.000 1.046 299 R HN 0.137 nan 8.270 nan 0.000 0.508 300 L N 2.030 123.306 121.223 0.087 0.000 2.325 300 L HA 0.105 4.451 4.340 0.010 0.000 0.284 300 L C 0.733 177.449 176.870 -0.257 0.000 1.089 300 L CA 0.392 54.996 54.840 -0.393 0.000 0.836 300 L CB 0.809 42.657 42.059 -0.352 0.000 1.184 300 L HN -0.101 nan 8.230 nan 0.000 0.444 301 K N 1.891 122.105 120.400 -0.310 0.000 2.076 301 K HA 0.061 4.387 4.320 0.010 0.000 0.204 301 K C 0.470 176.955 176.600 -0.191 0.000 1.051 301 K CA 0.680 56.858 56.287 -0.182 0.000 0.949 301 K CB -0.259 32.158 32.500 -0.138 0.000 0.726 301 K HN 0.650 nan 8.250 nan 0.000 0.443 302 T N 2.367 116.768 114.554 -0.255 0.000 2.946 302 T HA -0.071 4.285 4.350 0.010 0.000 0.311 302 T C -0.079 174.529 174.700 -0.153 0.000 1.063 302 T CA -0.034 61.955 62.100 -0.186 0.000 1.139 302 T CB 0.492 69.244 68.868 -0.194 0.000 0.994 302 T HN 0.135 nan 8.240 nan 0.000 0.547 303 D N 1.487 121.815 120.400 -0.120 0.000 2.401 303 D HA 0.009 4.655 4.640 0.010 0.000 0.254 303 D C 0.976 177.213 176.300 -0.106 0.000 1.192 303 D CA -0.472 53.459 54.000 -0.115 0.000 0.885 303 D CB 0.486 41.224 40.800 -0.102 0.000 1.147 303 D HN 0.328 nan 8.370 nan 0.000 0.478 304 L N 4.926 126.092 121.223 -0.095 0.000 2.046 304 L HA -0.132 4.214 4.340 0.010 0.000 0.208 304 L C 1.852 178.642 176.870 -0.135 0.000 1.077 304 L CA 1.515 56.321 54.840 -0.058 0.000 0.747 304 L CB -0.326 41.724 42.059 -0.014 0.000 0.896 304 L HN 0.505 nan 8.230 nan 0.000 0.432 305 V N -0.305 119.531 119.914 -0.129 0.000 2.427 305 V HA -0.264 3.862 4.120 0.010 0.000 0.248 305 V C 2.571 178.559 176.094 -0.176 0.000 1.051 305 V CA 1.920 64.130 62.300 -0.151 0.000 1.048 305 V CB -0.677 31.086 31.823 -0.100 0.000 0.666 305 V HN 0.593 nan 8.190 nan 0.000 0.456 306 E N 0.299 120.414 120.200 -0.143 0.000 2.072 306 E HA -0.203 4.153 4.350 0.010 0.000 0.191 306 E C 2.256 178.749 176.600 -0.178 0.000 0.985 306 E CA 1.290 57.610 56.400 -0.134 0.000 0.801 306 E CB -0.175 29.465 29.700 -0.100 0.000 0.750 306 E HN 0.558 nan 8.360 nan 0.000 0.452 307 A N 0.564 123.269 122.820 -0.193 0.000 1.877 307 A HA -0.137 4.189 4.320 0.010 0.000 0.216 307 A C 2.420 179.717 177.584 -0.478 0.000 1.186 307 A CA 1.457 53.353 52.037 -0.234 0.000 0.620 307 A CB -0.787 18.161 19.000 -0.087 0.000 0.822 307 A HN 0.220 nan 8.150 nan 0.000 0.443 308 V N 0.275 119.807 119.914 -0.637 0.000 2.287 308 V HA -0.290 3.837 4.120 0.010 0.000 0.248 308 V C 2.597 178.296 176.094 -0.658 0.000 1.053 308 V CA 2.098 63.794 62.300 -1.007 0.000 1.027 308 V CB -0.810 30.396 31.823 -1.029 0.000 0.646 308 V HN 0.577 nan 8.190 nan 0.000 0.447 309 L N -0.064 120.922 121.223 -0.394 0.000 2.079 309 L HA -0.196 4.150 4.340 0.010 0.000 0.210 309 L C 2.716 179.468 176.870 -0.196 0.000 1.081 309 L CA 1.575 56.274 54.840 -0.236 0.000 0.752 309 L CB -0.825 41.142 42.059 -0.153 0.000 0.896 309 L HN 0.384 nan 8.230 nan 0.000 0.433 310 A N -0.323 122.364 122.820 -0.222 0.000 1.902 310 A HA -0.150 4.176 4.320 0.010 0.000 0.217 310 A C 2.341 179.808 177.584 -0.196 0.000 1.181 310 A CA 1.775 53.709 52.037 -0.171 0.000 0.623 310 A CB -0.807 18.091 19.000 -0.169 0.000 0.818 310 A HN 0.192 nan 8.150 nan 0.000 0.443 311 V N -0.038 119.663 119.914 -0.355 0.000 2.343 311 V HA -0.327 3.799 4.120 0.010 0.000 0.247 311 V C 2.644 178.726 176.094 -0.019 0.000 1.051 311 V CA 2.327 64.442 62.300 -0.308 0.000 1.036 311 V CB -0.707 30.902 31.823 -0.358 0.000 0.654 311 V HN 0.586 nan 8.190 nan 0.000 0.451 312 M N -0.470 119.101 119.600 -0.048 0.000 2.175 312 M HA -0.114 4.372 4.480 0.010 0.000 0.264 312 M C 1.246 177.564 176.300 0.029 0.000 1.063 312 M CA 1.408 56.730 55.300 0.037 0.000 1.119 312 M CB -0.409 32.200 32.600 0.015 0.000 1.377 312 M HN 0.257 nan 8.290 nan 0.000 0.415 313 D N 0.225 120.623 120.400 -0.002 0.000 2.325 313 D HA 0.128 4.774 4.640 0.010 0.000 0.234 313 D C 1.186 177.513 176.300 0.045 0.000 1.122 313 D CA 0.465 54.473 54.000 0.014 0.000 0.850 313 D CB -0.232 40.565 40.800 -0.006 0.000 0.921 313 D HN 0.508 nan 8.370 nan 0.000 0.513 314 G N 1.498 110.347 108.800 0.082 0.000 2.233 314 G HA2 -0.369 3.597 3.960 0.010 0.000 0.270 314 G HA3 -0.369 3.597 3.960 0.010 0.000 0.270 314 G C 0.297 175.285 174.900 0.147 0.000 1.011 314 G CA 0.444 45.625 45.100 0.134 0.000 0.762 314 G HN 0.335 nan 8.290 nan 0.000 0.511 315 K N 0.416 120.887 120.400 0.118 0.000 2.202 315 K HA 0.404 4.730 4.320 0.010 0.000 0.264 315 K C 0.471 177.200 176.600 0.215 0.000 1.010 315 K CA -0.642 55.713 56.287 0.113 0.000 0.940 315 K CB 0.832 33.361 32.500 0.049 0.000 0.983 315 K HN 0.131 nan 8.250 nan 0.000 0.475 316 E N 1.451 121.760 120.200 0.182 0.000 2.398 316 E HA 0.139 4.495 4.350 0.010 0.000 0.263 316 E C -0.688 176.061 176.600 0.248 0.000 1.046 316 E CA -0.178 56.362 56.400 0.233 0.000 0.908 316 E CB 0.740 30.517 29.700 0.129 0.000 0.963 316 E HN 0.244 nan 8.360 nan 0.000 0.431 317 L N 1.633 123.070 121.223 0.357 0.000 2.472 317 L HA 0.337 4.683 4.340 0.010 0.000 0.260 317 L C -1.368 175.659 176.870 0.261 0.000 0.963 317 L CA -0.412 54.576 54.840 0.247 0.000 0.829 317 L CB 2.305 44.445 42.059 0.136 0.000 1.348 317 L HN 0.339 nan 8.230 nan 0.000 0.408 318 E N 3.519 123.816 120.200 0.161 0.000 2.267 318 E HA 0.514 4.870 4.350 0.010 0.000 0.248 318 E C -1.493 175.171 176.600 0.106 0.000 0.899 318 E CA -0.221 56.270 56.400 0.152 0.000 0.764 318 E CB 0.904 30.669 29.700 0.108 0.000 1.227 318 E HN 0.611 nan 8.360 nan 0.000 0.421 319 L N 3.010 124.320 121.223 0.145 0.000 2.397 319 L HA 0.365 4.711 4.340 0.010 0.000 0.271 319 L C 0.431 177.222 176.870 -0.131 0.000 1.148 319 L CA -0.102 54.728 54.840 -0.016 0.000 0.825 319 L CB 0.842 42.931 42.059 0.051 0.000 1.117 319 L HN 0.474 nan 8.230 nan 0.000 0.456 320 E N 1.585 121.554 120.200 -0.384 0.000 2.195 320 E HA 0.424 4.780 4.350 0.010 0.000 0.271 320 E C -1.634 174.577 176.600 -0.648 0.000 0.923 320 E CA -0.564 55.659 56.400 -0.294 0.000 0.790 320 E CB 1.756 31.373 29.700 -0.139 0.000 1.155 320 E HN 0.324 nan 8.360 nan 0.000 0.402 321 W N 0.810 122.135 121.300 0.041 0.000 2.844 321 W HA 0.267 4.934 4.660 0.012 0.000 0.340 321 W C 0.057 176.597 176.519 0.036 0.000 1.093 321 W CA -0.816 56.553 57.345 0.040 0.000 1.212 321 W CB 1.425 30.907 29.460 0.036 0.000 1.422 321 W HN 0.361 nan 8.180 nan 0.000 0.515 322 T N -1.915 112.783 114.554 0.240 0.000 2.898 322 T HA 0.072 4.428 4.350 0.010 0.000 0.301 322 T C 0.624 175.419 174.700 0.159 0.000 1.049 322 T CA -0.237 61.956 62.100 0.155 0.000 1.095 322 T CB 1.137 70.083 68.868 0.130 0.000 0.976 322 T HN 0.451 nan 8.240 nan 0.000 0.539 323 D N 0.662 121.126 120.400 0.107 0.000 2.224 323 D HA -0.027 4.619 4.640 0.010 0.000 0.205 323 D C 0.763 177.107 176.300 0.075 0.000 0.965 323 D CA 0.794 54.845 54.000 0.084 0.000 0.852 323 D CB 0.137 40.972 40.800 0.059 0.000 0.947 323 D HN 0.699 nan 8.370 nan 0.000 0.494 324 E N 0.674 120.921 120.200 0.077 0.000 2.415 324 E HA 0.282 4.638 4.350 0.010 0.000 0.262 324 E C -0.098 176.549 176.600 0.078 0.000 1.038 324 E CA -0.091 56.349 56.400 0.067 0.000 0.921 324 E CB 1.058 30.797 29.700 0.065 0.000 0.950 324 E HN 0.031 nan 8.360 nan 0.000 0.438 325 A N 2.165 125.021 122.820 0.060 0.000 2.256 325 A HA 0.594 4.920 4.320 0.010 0.000 0.318 325 A C -0.607 177.021 177.584 0.073 0.000 1.103 325 A CA -0.573 51.505 52.037 0.069 0.000 0.860 325 A CB 1.162 20.191 19.000 0.049 0.000 1.182 325 A HN 0.333 nan 8.150 nan 0.000 0.501 326 V N 0.356 120.325 119.914 0.092 0.000 2.808 326 V HA 0.546 4.672 4.120 0.010 0.000 0.308 326 V C -0.945 175.211 176.094 0.103 0.000 1.099 326 V CA -0.318 62.030 62.300 0.080 0.000 0.920 326 V CB 1.590 33.468 31.823 0.092 0.000 1.014 326 V HN 0.851 nan 8.190 nan 0.000 0.425 327 L N 3.457 124.716 121.223 0.061 0.000 2.409 327 L HA 0.974 5.320 4.340 0.010 0.000 0.272 327 L C -0.007 176.850 176.870 -0.021 0.000 0.980 327 L CA 0.017 54.903 54.840 0.077 0.000 0.826 327 L CB 1.844 43.938 42.059 0.058 0.000 1.268 327 L HN 0.798 nan 8.230 nan 0.000 0.407 328 G N 3.858 112.644 108.800 -0.024 0.000 2.495 328 G HA2 0.637 4.603 3.960 0.010 0.000 0.318 328 G HA3 0.637 4.603 3.960 0.010 0.000 0.318 328 G C -1.630 173.172 174.900 -0.164 0.000 1.257 328 G CA -0.489 44.548 45.100 -0.106 0.000 0.962 328 G HN 0.423 nan 8.290 nan 0.000 0.483 329 V N 1.752 121.500 119.914 -0.277 0.000 2.495 329 V HA 0.423 4.549 4.120 0.010 0.000 0.298 329 V C 0.116 176.033 176.094 -0.296 0.000 1.031 329 V CA -0.787 61.322 62.300 -0.319 0.000 0.871 329 V CB 1.655 33.139 31.823 -0.565 0.000 0.988 329 V HN 0.563 nan 8.190 nan 0.000 0.432 330 V N 5.750 125.535 119.914 -0.214 0.000 2.607 330 V HA 0.391 4.517 4.120 0.010 0.000 0.289 330 V C -0.289 175.648 176.094 -0.262 0.000 1.053 330 V CA -0.379 61.787 62.300 -0.224 0.000 0.996 330 V CB 1.497 33.215 31.823 -0.175 0.000 0.995 330 V HN 0.604 nan 8.190 nan 0.000 0.476 331 L N 4.765 125.810 121.223 -0.297 0.000 2.298 331 L HA 0.748 5.094 4.340 0.010 0.000 0.284 331 L C 0.233 176.903 176.870 -0.332 0.000 1.013 331 L CA 0.213 54.895 54.840 -0.264 0.000 0.824 331 L CB 1.392 43.310 42.059 -0.236 0.000 1.221 331 L HN 0.756 nan 8.230 nan 0.000 0.418 332 A N 2.495 125.030 122.820 -0.475 0.000 2.337 332 A HA 0.923 5.249 4.320 0.010 0.000 0.331 332 A C -0.132 177.322 177.584 -0.216 0.000 1.137 332 A CA -0.518 51.221 52.037 -0.497 0.000 0.807 332 A CB 1.225 19.843 19.000 -0.636 0.000 1.250 332 A HN 0.725 nan 8.150 nan 0.000 0.468 333 A N 1.540 124.283 122.820 -0.129 0.000 2.477 333 A HA 0.393 4.719 4.320 0.010 0.000 0.246 333 A C 0.402 178.228 177.584 0.404 0.000 1.078 333 A CA -0.112 51.987 52.037 0.102 0.000 0.770 333 A CB -0.225 18.778 19.000 0.005 0.000 1.011 333 A HN 0.754 nan 8.150 nan 0.000 0.494 334 K N 0.922 121.588 120.400 0.444 0.000 2.504 334 K HA 0.225 4.551 4.320 0.010 0.000 0.278 334 K C 1.277 178.086 176.600 0.348 0.000 1.025 334 K CA 1.415 57.938 56.287 0.394 0.000 1.093 334 K CB 0.088 32.721 32.500 0.221 0.000 0.873 334 K HN 1.311 nan 8.250 nan 0.000 0.483 335 G N 2.742 111.713 108.800 0.286 0.000 2.339 335 G HA2 -0.292 3.674 3.960 0.010 0.000 0.209 335 G HA3 -0.292 3.674 3.960 0.010 0.000 0.209 335 G C -0.263 174.852 174.900 0.359 0.000 1.015 335 G CA -0.215 45.050 45.100 0.274 0.000 0.635 335 G HN 0.637 nan 8.290 nan 0.000 0.499 336 Y N 4.595 125.121 120.300 0.377 0.000 2.702 336 Y HA 0.400 4.955 4.550 0.008 0.000 0.336 336 Y C -0.629 175.437 175.900 0.275 0.000 1.235 336 Y CA -0.352 57.931 58.100 0.305 0.000 1.492 336 Y CB 1.042 39.598 38.460 0.160 0.000 1.308 336 Y HN 0.091 nan 8.280 nan 0.000 0.589 337 P HA 0.084 nan 4.420 nan 0.000 0.245 337 P C 0.409 177.625 177.300 -0.141 0.000 1.212 337 P CA 0.678 63.273 63.100 -0.841 0.000 0.774 337 P CB 0.088 31.311 31.700 -0.795 0.000 0.999 338 G N 0.642 109.460 108.800 0.031 0.000 2.582 338 G HA2 0.465 4.431 3.960 0.010 0.000 0.232 338 G HA3 0.465 4.431 3.960 0.010 0.000 0.232 338 G C -0.440 174.574 174.900 0.190 0.000 1.458 338 G CA -0.241 44.914 45.100 0.092 0.000 1.062 338 G HN 0.246 nan 8.290 nan 0.000 0.566 339 A N -0.723 122.164 122.820 0.112 0.000 2.488 339 A HA 0.556 4.882 4.320 0.010 0.000 0.249 339 A C -0.530 177.143 177.584 0.148 0.000 1.083 339 A CA 0.127 52.192 52.037 0.047 0.000 0.768 339 A CB -0.563 18.439 19.000 0.005 0.000 1.017 339 A HN 1.122 nan 8.150 nan 0.000 0.496 340 Y N -0.289 120.090 120.300 0.132 0.000 2.609 340 Y HA 0.815 5.371 4.550 0.010 0.000 0.342 340 Y C -0.349 175.622 175.900 0.120 0.000 1.058 340 Y CA -1.477 56.715 58.100 0.152 0.000 1.055 340 Y CB 1.057 39.648 38.460 0.217 0.000 1.292 340 Y HN 0.506 nan 8.280 nan 0.000 0.476 341 E N 1.432 121.829 120.200 0.328 0.000 2.227 341 E HA 0.549 4.905 4.350 0.010 0.000 0.268 341 E C -0.972 175.817 176.600 0.315 0.000 0.990 341 E CA -0.884 55.644 56.400 0.214 0.000 0.856 341 E CB 1.978 31.770 29.700 0.153 0.000 1.159 341 E HN 0.790 nan 8.360 nan 0.000 0.401 342 R N -1.095 119.532 120.500 0.210 0.000 2.892 342 R HA 0.644 4.990 4.340 0.010 0.000 0.265 342 R C 0.491 176.878 176.300 0.146 0.000 1.025 342 R CA -0.417 55.809 56.100 0.210 0.000 0.982 342 R CB 1.577 31.992 30.300 0.193 0.000 1.185 342 R HN 0.705 nan 8.270 nan 0.000 0.484 343 G N -0.398 108.496 108.800 0.156 0.000 2.176 343 G HA2 -0.229 3.737 3.960 0.010 0.000 0.232 343 G HA3 -0.229 3.737 3.960 0.010 0.000 0.232 343 G C -0.056 174.972 174.900 0.213 0.000 0.986 343 G CA -0.124 45.039 45.100 0.106 0.000 0.643 343 G HN 0.800 nan 8.290 nan 0.000 0.522 344 A N 0.460 123.431 122.820 0.251 0.000 2.362 344 A HA 0.625 4.951 4.320 0.010 0.000 0.276 344 A C 0.501 178.279 177.584 0.324 0.000 1.153 344 A CA 0.475 52.662 52.037 0.250 0.000 0.813 344 A CB 0.393 19.500 19.000 0.178 0.000 1.081 344 A HN 0.669 nan 8.150 nan 0.000 0.507 345 E N 2.496 122.886 120.200 0.316 0.000 2.415 345 E HA 0.230 4.586 4.350 0.010 0.000 0.263 345 E C -0.904 175.709 176.600 0.022 0.000 0.995 345 E CA 0.055 56.510 56.400 0.091 0.000 0.915 345 E CB 0.269 30.022 29.700 0.088 0.000 0.951 345 E HN 0.559 nan 8.360 nan 0.000 0.449 346 I N 5.587 126.132 120.570 -0.041 0.000 2.330 346 I HA 0.320 4.496 4.170 0.010 0.000 0.289 346 I C 0.207 176.328 176.117 0.007 0.000 1.001 346 I CA -0.471 60.829 61.300 0.000 0.000 1.193 346 I CB 1.177 39.172 38.000 -0.009 0.000 1.345 346 I HN 0.401 nan 8.210 nan 0.000 0.461 347 R N 3.698 124.201 120.500 0.006 0.000 2.664 347 R HA 0.656 5.002 4.340 0.010 0.000 0.286 347 R C 0.731 177.031 176.300 0.000 0.000 0.967 347 R CA -0.293 55.816 56.100 0.017 0.000 0.933 347 R CB 1.762 32.074 30.300 0.019 0.000 1.146 347 R HN 0.893 nan 8.270 nan 0.000 0.468 348 G N 1.021 109.826 108.800 0.009 0.000 2.195 348 G HA2 -0.247 3.719 3.960 0.010 0.000 0.224 348 G HA3 -0.247 3.719 3.960 0.010 0.000 0.224 348 G C 0.732 175.607 174.900 -0.041 0.000 0.990 348 G CA -0.086 45.007 45.100 -0.012 0.000 0.639 348 G HN 0.529 nan 8.290 nan 0.000 0.514 349 L N 0.754 121.940 121.223 -0.061 0.000 2.189 349 L HA -0.043 4.303 4.340 0.010 0.000 0.214 349 L C 2.076 178.911 176.870 -0.059 0.000 1.097 349 L CA 1.780 56.542 54.840 -0.129 0.000 0.764 349 L CB -0.360 41.535 42.059 -0.274 0.000 0.900 349 L HN 0.242 nan 8.230 nan 0.000 0.436 350 D N -0.136 120.269 120.400 0.009 0.000 2.347 350 D HA -0.055 4.591 4.640 0.010 0.000 0.213 350 D C 2.028 178.324 176.300 -0.006 0.000 0.985 350 D CA 0.529 54.542 54.000 0.022 0.000 0.879 350 D CB 0.120 40.953 40.800 0.055 0.000 0.919 350 D HN 0.424 nan 8.370 nan 0.000 0.526 351 R N 0.284 120.771 120.500 -0.021 0.000 2.210 351 R HA 0.189 4.535 4.340 0.010 0.000 0.203 351 R C 1.120 177.393 176.300 -0.044 0.000 1.010 351 R CA 0.015 56.099 56.100 -0.025 0.000 1.008 351 R CB 0.436 30.723 30.300 -0.022 0.000 0.923 351 R HN 0.110 nan 8.270 nan 0.000 0.469 352 I N 1.788 122.317 120.570 -0.068 0.000 2.710 352 I HA -0.118 4.058 4.170 0.010 0.000 0.286 352 I C 0.963 177.030 176.117 -0.084 0.000 1.181 352 I CA 0.148 61.392 61.300 -0.095 0.000 1.430 352 I CB 0.740 38.655 38.000 -0.141 0.000 1.367 352 I HN 0.105 nan 8.210 nan 0.000 0.577 353 S N 7.076 122.726 115.700 -0.084 0.000 2.563 353 S HA 0.086 4.562 4.470 0.010 0.000 0.284 353 S C -1.487 173.062 174.600 -0.086 0.000 1.331 353 S CA -0.877 57.280 58.200 -0.072 0.000 1.047 353 S CB 0.798 63.958 63.200 -0.068 0.000 0.859 353 S HN 0.384 nan 8.310 nan 0.000 0.514 354 P HA 0.064 nan 4.420 nan 0.000 0.229 354 P C 0.190 177.444 177.300 -0.077 0.000 1.160 354 P CA 0.612 63.674 63.100 -0.064 0.000 0.777 354 P CB 0.106 31.787 31.700 -0.032 0.000 0.814 355 D N -0.788 119.568 120.400 -0.073 0.000 2.340 355 D HA 0.094 4.740 4.640 0.010 0.000 0.220 355 D C 0.795 177.022 176.300 -0.122 0.000 1.039 355 D CA 0.247 54.204 54.000 -0.071 0.000 0.866 355 D CB 0.116 40.889 40.800 -0.045 0.000 0.913 355 D HN 0.106 nan 8.370 nan 0.000 0.523 356 A N 0.809 123.530 122.820 -0.164 0.000 2.327 356 A HA 0.490 4.816 4.320 0.010 0.000 0.283 356 A C 0.030 177.400 177.584 -0.358 0.000 1.127 356 A CA -0.448 51.452 52.037 -0.228 0.000 0.810 356 A CB 0.476 19.346 19.000 -0.217 0.000 1.066 356 A HN 0.129 nan 8.150 nan 0.000 0.492 357 L N 2.734 123.683 121.223 -0.458 0.000 2.282 357 L HA 0.299 4.645 4.340 0.010 0.000 0.287 357 L C -0.509 175.821 176.870 -0.900 0.000 1.075 357 L CA -0.344 54.005 54.840 -0.819 0.000 0.839 357 L CB 0.600 42.194 42.059 -0.776 0.000 1.219 357 L HN 0.590 nan 8.230 nan 0.000 0.434 358 L N 4.864 125.538 121.223 -0.916 0.000 2.297 358 L HA 0.473 4.819 4.340 0.010 0.000 0.277 358 L C -0.833 175.584 176.870 -0.754 0.000 1.040 358 L CA 0.110 54.540 54.840 -0.683 0.000 0.867 358 L CB 0.082 41.880 42.059 -0.435 0.000 1.244 358 L HN 0.155 nan 8.230 nan 0.000 0.433 359 F N 2.982 122.677 119.950 -0.425 0.000 2.405 359 F HA 0.366 4.898 4.527 0.009 0.000 0.355 359 F C 0.459 176.209 175.800 -0.083 0.000 1.121 359 F CA -0.456 57.307 58.000 -0.395 0.000 1.112 359 F CB 0.512 39.283 39.000 -0.382 0.000 1.126 359 F HN 0.412 nan 8.300 nan 0.000 0.481 360 H N 1.457 120.742 119.070 0.357 0.000 2.646 360 H HA 0.508 5.071 4.556 0.011 0.000 0.325 360 H C 0.428 175.820 175.328 0.106 0.000 1.075 360 H CA 0.157 56.283 56.048 0.130 0.000 1.421 360 H CB 1.457 31.265 29.762 0.076 0.000 1.461 360 H HN 0.728 nan 8.280 nan 0.000 0.525 361 A N 2.414 125.281 122.820 0.078 0.000 2.226 361 A HA 0.390 4.716 4.320 0.010 0.000 0.207 361 A C 1.171 178.769 177.584 0.024 0.000 1.293 361 A CA 0.585 52.644 52.037 0.036 0.000 0.968 361 A CB 0.393 19.366 19.000 -0.044 0.000 1.044 361 A HN 0.730 nan 8.150 nan 0.000 0.493 362 G N 0.881 109.692 108.800 0.018 0.000 4.341 362 G HA2 0.450 4.416 3.960 0.010 0.000 0.252 362 G HA3 0.450 4.416 3.960 0.010 0.000 0.252 362 G C -0.322 174.626 174.900 0.079 0.000 2.181 362 G CA 0.458 45.581 45.100 0.038 0.000 0.602 362 G HN 0.618 nan 8.290 nan 0.000 0.346 363 T N -1.651 113.004 114.554 0.168 0.000 2.926 363 T HA 0.857 5.213 4.350 0.010 0.000 0.289 363 T C -0.445 174.459 174.700 0.340 0.000 1.054 363 T CA -0.931 61.330 62.100 0.268 0.000 1.015 363 T CB 2.728 71.808 68.868 0.353 0.000 1.167 363 T HN 0.639 nan 8.240 nan 0.000 0.526 364 K N 0.055 120.701 120.400 0.409 0.000 2.502 364 K HA 0.712 5.038 4.320 0.010 0.000 0.257 364 K C -1.174 175.607 176.600 0.302 0.000 0.938 364 K CA -1.220 55.258 56.287 0.318 0.000 0.819 364 K CB 1.878 34.522 32.500 0.240 0.000 1.333 364 K HN 0.296 nan 8.250 nan 0.000 0.434 365 R N 1.564 122.114 120.500 0.083 0.000 2.514 365 R HA 0.408 4.754 4.340 0.010 0.000 0.301 365 R C -1.180 175.108 176.300 -0.020 0.000 0.962 365 R CA -0.580 55.418 56.100 -0.171 0.000 0.882 365 R CB 1.636 31.689 30.300 -0.411 0.000 1.143 365 R HN 0.969 nan 8.270 nan 0.000 0.452 366 E N 0.036 120.250 120.200 0.023 0.000 2.397 366 E HA 0.249 4.605 4.350 0.010 0.000 0.293 366 E C -0.417 176.233 176.600 0.085 0.000 0.930 366 E CA -0.126 56.318 56.400 0.074 0.000 0.793 366 E CB 1.164 30.933 29.700 0.114 0.000 1.259 366 E HN 0.720 nan 8.360 nan 0.000 0.406 367 G N 2.806 111.615 108.800 0.015 0.000 2.356 367 G HA2 -0.192 3.774 3.960 0.010 0.000 0.296 367 G HA3 -0.192 3.774 3.960 0.010 0.000 0.296 367 G C 0.888 175.778 174.900 -0.017 0.000 1.022 367 G CA 0.898 46.004 45.100 0.011 0.000 0.961 367 G HN 1.572 nan 8.290 nan 0.000 0.510 368 G N -2.517 106.232 108.800 -0.085 0.000 2.198 368 G HA2 0.263 4.229 3.960 0.010 0.000 0.260 368 G HA3 0.263 4.229 3.960 0.010 0.000 0.260 368 G C 0.516 175.300 174.900 -0.193 0.000 1.025 368 G CA 1.191 46.207 45.100 -0.141 0.000 0.769 368 G HN 2.410 nan 8.290 nan 0.000 0.507 369 A N -1.450 121.228 122.820 -0.236 0.000 2.527 369 A HA 0.828 5.154 4.320 0.010 0.000 0.293 369 A C -0.798 176.470 177.584 -0.526 0.000 1.117 369 A CA -0.851 50.982 52.037 -0.340 0.000 0.723 369 A CB 1.145 19.981 19.000 -0.273 0.000 1.313 369 A HN 0.690 nan 8.150 nan 0.000 0.411 370 W N -0.312 120.737 121.300 -0.419 0.000 2.551 370 W HA 0.686 5.353 4.660 0.012 0.000 0.330 370 W C -1.119 175.044 176.519 -0.594 0.000 1.063 370 W CA 0.176 57.341 57.345 -0.300 0.000 1.222 370 W CB 1.431 30.813 29.460 -0.130 0.000 1.349 370 W HN 0.594 nan 8.180 nan 0.000 0.536 371 Y N 0.232 120.729 120.300 0.329 0.000 2.534 371 Y HA 0.316 4.872 4.550 0.010 0.000 0.345 371 Y C 0.571 176.578 175.900 0.179 0.000 1.031 371 Y CA -1.629 56.590 58.100 0.198 0.000 1.022 371 Y CB 1.578 40.120 38.460 0.136 0.000 1.292 371 Y HN 0.343 nan 8.280 nan 0.000 0.459 372 T N -0.920 113.804 114.554 0.283 0.000 2.940 372 T HA 0.196 4.552 4.350 0.010 0.000 0.309 372 T C 0.051 174.874 174.700 0.204 0.000 1.056 372 T CA -0.053 62.156 62.100 0.181 0.000 1.137 372 T CB 0.425 69.382 68.868 0.147 0.000 0.976 372 T HN 0.687 nan 8.240 nan 0.000 0.547 373 N N 0.717 119.512 118.700 0.159 0.000 2.605 373 N HA 0.399 5.145 4.740 0.010 0.000 0.265 373 N C -0.430 175.170 175.510 0.151 0.000 1.625 373 N CA 0.222 53.378 53.050 0.176 0.000 0.862 373 N CB 0.507 39.103 38.487 0.181 0.000 1.415 373 N HN 1.263 nan 8.380 nan 0.000 0.513 374 G N -1.877 106.994 108.800 0.118 0.000 2.316 374 G HA2 0.363 4.329 3.960 0.010 0.000 0.296 374 G HA3 0.363 4.329 3.960 0.010 0.000 0.296 374 G C 0.550 175.137 174.900 -0.523 0.000 1.399 374 G CA -0.170 44.936 45.100 0.010 0.000 0.833 374 G HN 0.202 nan 8.290 nan 0.000 0.565 375 G N -0.547 107.827 108.800 -0.711 0.000 2.484 375 G HA2 0.071 4.037 3.960 0.010 0.000 0.215 375 G HA3 0.071 4.037 3.960 0.010 0.000 0.215 375 G C 0.735 175.039 174.900 -0.994 0.000 1.219 375 G CA 0.544 44.975 45.100 -1.116 0.000 0.791 375 G HN 0.634 nan 8.290 nan 0.000 0.550 376 R N -0.099 119.915 120.500 -0.811 0.000 2.265 376 R HA 0.435 4.781 4.340 0.010 0.000 0.319 376 R C 0.447 176.527 176.300 -0.367 0.000 1.006 376 R CA -0.500 55.213 56.100 -0.645 0.000 0.880 376 R CB 2.157 32.147 30.300 -0.517 0.000 1.077 376 R HN 0.114 nan 8.270 nan 0.000 0.454 377 V N 3.756 123.482 119.914 -0.313 0.000 2.788 377 V HA 0.184 4.310 4.120 0.010 0.000 0.241 377 V C 0.607 176.565 176.094 -0.227 0.000 1.083 377 V CA 0.877 63.048 62.300 -0.215 0.000 1.103 377 V CB 0.068 31.782 31.823 -0.182 0.000 0.800 377 V HN 0.552 nan 8.190 nan 0.000 0.476 378 L N -0.910 120.152 121.223 -0.269 0.000 2.720 378 L HA 0.616 4.962 4.340 0.010 0.000 0.261 378 L C -1.587 175.123 176.870 -0.266 0.000 1.046 378 L CA -0.555 54.102 54.840 -0.304 0.000 0.886 378 L CB 2.761 44.562 42.059 -0.430 0.000 1.493 378 L HN 0.033 nan 8.230 nan 0.000 0.407 379 L N 1.635 122.713 121.223 -0.242 0.000 2.470 379 L HA 0.634 4.980 4.340 0.010 0.000 0.268 379 L C -1.910 174.807 176.870 -0.255 0.000 0.964 379 L CA -0.312 54.401 54.840 -0.212 0.000 0.839 379 L CB 2.075 44.074 42.059 -0.099 0.000 1.276 379 L HN 0.542 nan 8.230 nan 0.000 0.403 380 L N 5.252 126.285 121.223 -0.316 0.000 2.305 380 L HA 0.924 5.270 4.340 0.010 0.000 0.284 380 L C -0.597 176.096 176.870 -0.296 0.000 1.013 380 L CA -0.161 54.472 54.840 -0.345 0.000 0.819 380 L CB 1.453 43.285 42.059 -0.378 0.000 1.227 380 L HN 0.823 nan 8.230 nan 0.000 0.417 381 A N 4.210 126.872 122.820 -0.264 0.000 2.356 381 A HA 0.964 5.290 4.320 0.010 0.000 0.323 381 A C -0.989 176.481 177.584 -0.190 0.000 1.119 381 A CA -0.244 51.684 52.037 -0.182 0.000 0.790 381 A CB 1.757 20.709 19.000 -0.080 0.000 1.273 381 A HN 0.877 nan 8.150 nan 0.000 0.452 382 A N 1.231 123.974 122.820 -0.129 0.000 2.435 382 A HA 0.726 5.052 4.320 0.010 0.000 0.304 382 A C -0.560 176.995 177.584 -0.047 0.000 1.064 382 A CA -0.709 51.267 52.037 -0.102 0.000 0.727 382 A CB 1.097 20.039 19.000 -0.098 0.000 1.284 382 A HN 0.743 nan 8.150 nan 0.000 0.415 383 K N 0.309 120.692 120.400 -0.029 0.000 2.110 383 K HA 0.657 4.983 4.320 0.010 0.000 0.263 383 K C 0.070 176.673 176.600 0.005 0.000 0.975 383 K CA -0.206 56.086 56.287 0.008 0.000 0.895 383 K CB 1.948 34.464 32.500 0.027 0.000 1.060 383 K HN 0.901 nan 8.250 nan 0.000 0.448 384 G N 0.227 109.037 108.800 0.016 0.000 2.718 384 G HA2 0.072 4.038 3.960 0.010 0.000 0.295 384 G HA3 0.072 4.038 3.960 0.010 0.000 0.295 384 G C -0.140 174.770 174.900 0.016 0.000 1.421 384 G CA -0.490 44.616 45.100 0.010 0.000 0.902 384 G HN 0.692 nan 8.290 nan 0.000 0.501 385 E N -0.698 119.509 120.200 0.011 0.000 2.153 385 E HA -0.072 4.284 4.350 0.010 0.000 0.194 385 E C 1.110 177.716 176.600 0.009 0.000 0.988 385 E CA 1.666 58.074 56.400 0.013 0.000 0.811 385 E CB 0.185 29.890 29.700 0.008 0.000 0.746 385 E HN 0.621 nan 8.360 nan 0.000 0.466 386 T N -4.069 110.486 114.554 0.001 0.000 2.901 386 T HA 0.314 4.670 4.350 0.010 0.000 0.293 386 T C 1.052 175.741 174.700 -0.018 0.000 1.084 386 T CA -0.809 61.286 62.100 -0.009 0.000 1.008 386 T CB 1.029 69.888 68.868 -0.016 0.000 1.170 386 T HN -0.013 nan 8.240 nan 0.000 0.509 387 L N 0.809 122.009 121.223 -0.040 0.000 2.131 387 L HA -0.002 4.344 4.340 0.010 0.000 0.210 387 L C 3.085 179.913 176.870 -0.070 0.000 1.092 387 L CA 1.652 56.447 54.840 -0.074 0.000 0.759 387 L CB -0.794 41.168 42.059 -0.162 0.000 0.903 387 L HN 0.971 nan 8.230 nan 0.000 0.435 388 A N 0.029 122.815 122.820 -0.056 0.000 1.898 388 A HA -0.203 4.123 4.320 0.010 0.000 0.216 388 A C 2.317 179.891 177.584 -0.017 0.000 1.181 388 A CA 1.491 53.504 52.037 -0.039 0.000 0.620 388 A CB -0.260 18.719 19.000 -0.034 0.000 0.819 388 A HN 0.300 nan 8.150 nan 0.000 0.442 389 K N -0.304 120.088 120.400 -0.014 0.000 2.057 389 K HA -0.032 4.294 4.320 0.010 0.000 0.206 389 K C 2.343 178.941 176.600 -0.003 0.000 1.050 389 K CA 1.028 57.311 56.287 -0.006 0.000 0.935 389 K CB -0.316 32.181 32.500 -0.005 0.000 0.715 389 K HN 0.434 nan 8.250 nan 0.000 0.439 390 A N 2.049 124.865 122.820 -0.007 0.000 1.877 390 A HA -0.228 4.098 4.320 0.010 0.000 0.216 390 A C 2.082 179.665 177.584 -0.000 0.000 1.186 390 A CA 1.695 53.728 52.037 -0.007 0.000 0.620 390 A CB -0.439 18.560 19.000 -0.002 0.000 0.822 390 A HN 0.211 nan 8.150 nan 0.000 0.443 391 K N -0.362 120.048 120.400 0.017 0.000 2.063 391 K HA -0.232 4.094 4.320 0.010 0.000 0.208 391 K C 1.953 178.645 176.600 0.152 0.000 1.048 391 K CA 1.928 58.270 56.287 0.092 0.000 0.928 391 K CB -0.171 32.378 32.500 0.080 0.000 0.713 391 K HN 0.622 nan 8.250 nan 0.000 0.442 392 E N 0.228 120.476 120.200 0.079 0.000 2.047 392 E HA -0.156 4.200 4.350 0.010 0.000 0.191 392 E C 1.939 178.572 176.600 0.054 0.000 0.987 392 E CA 1.482 57.925 56.400 0.072 0.000 0.799 392 E CB 0.152 29.870 29.700 0.030 0.000 0.752 392 E HN 0.248 nan 8.360 nan 0.000 0.449 393 K N 0.314 120.723 120.400 0.014 0.000 2.097 393 K HA -0.099 4.227 4.320 0.010 0.000 0.206 393 K C 2.130 178.701 176.600 -0.049 0.000 1.049 393 K CA 1.045 57.321 56.287 -0.017 0.000 0.933 393 K CB -0.100 32.381 32.500 -0.031 0.000 0.717 393 K HN 0.061 nan 8.250 nan 0.000 0.442 394 A N 0.809 123.586 122.820 -0.071 0.000 1.845 394 A HA -0.168 4.158 4.320 0.010 0.000 0.215 394 A C 1.925 179.370 177.584 -0.231 0.000 1.195 394 A CA 1.315 53.238 52.037 -0.191 0.000 0.616 394 A CB -0.914 17.928 19.000 -0.265 0.000 0.832 394 A HN 0.265 nan 8.150 nan 0.000 0.443 395 Y N 0.047 120.304 120.300 -0.072 0.000 2.333 395 Y HA -0.150 4.411 4.550 0.019 0.000 0.290 395 Y C 2.430 178.311 175.900 -0.031 0.000 1.144 395 Y CA 1.512 59.587 58.100 -0.043 0.000 1.228 395 Y CB -0.190 38.278 38.460 0.012 0.000 0.985 395 Y HN 0.564 nan 8.280 nan 0.000 0.542 396 E N -0.118 120.137 120.200 0.092 0.000 2.051 396 E HA -0.250 4.106 4.350 0.010 0.000 0.192 396 E C 1.932 178.529 176.600 -0.005 0.000 0.991 396 E CA 1.318 57.744 56.400 0.043 0.000 0.799 396 E CB 0.103 29.815 29.700 0.019 0.000 0.748 396 E HN 0.391 nan 8.360 nan 0.000 0.449 397 Q N 0.403 120.168 119.800 -0.059 0.000 2.079 397 Q HA -0.101 4.245 4.340 0.010 0.000 0.200 397 Q C 2.530 178.458 176.000 -0.119 0.000 0.974 397 Q CA 0.856 56.599 55.803 -0.099 0.000 0.840 397 Q CB -0.343 28.308 28.738 -0.145 0.000 0.898 397 Q HN 0.410 nan 8.270 nan 0.000 0.430 398 L N 0.382 121.503 121.223 -0.169 0.000 2.081 398 L HA -0.216 4.130 4.340 0.010 0.000 0.212 398 L C 2.318 179.159 176.870 -0.048 0.000 1.080 398 L CA 1.239 55.948 54.840 -0.219 0.000 0.754 398 L CB -0.701 41.101 42.059 -0.429 0.000 0.893 398 L HN 0.128 nan 8.230 nan 0.000 0.433 399 A N -0.226 122.619 122.820 0.042 0.000 2.131 399 A HA -0.102 4.224 4.320 0.010 0.000 0.220 399 A C 2.404 180.010 177.584 0.036 0.000 1.158 399 A CA 1.504 53.592 52.037 0.084 0.000 0.665 399 A CB -0.522 18.530 19.000 0.087 0.000 0.795 399 A HN 0.436 nan 8.150 nan 0.000 0.460 400 A N -0.534 122.282 122.820 -0.006 0.000 2.119 400 A HA 0.260 4.586 4.320 0.010 0.000 0.216 400 A C 0.956 178.527 177.584 -0.022 0.000 1.152 400 A CA 0.158 52.185 52.037 -0.017 0.000 0.708 400 A CB -0.205 18.772 19.000 -0.039 0.000 0.805 400 A HN 0.416 nan 8.150 nan 0.000 0.460 401 I N 1.435 121.986 120.570 -0.032 0.000 2.441 401 I HA 0.143 4.319 4.170 0.010 0.000 0.287 401 I C -0.893 175.232 176.117 0.013 0.000 1.049 401 I CA 0.052 61.330 61.300 -0.036 0.000 1.381 401 I CB 0.662 38.613 38.000 -0.081 0.000 1.409 401 I HN 0.133 nan 8.210 nan 0.000 0.523 402 D N 6.288 126.694 120.400 0.011 0.000 2.440 402 D HA 0.339 4.985 4.640 0.010 0.000 0.239 402 D C -1.138 175.184 176.300 0.036 0.000 1.084 402 D CA 0.029 54.048 54.000 0.032 0.000 0.843 402 D CB 2.107 42.924 40.800 0.028 0.000 1.097 402 D HN 0.539 nan 8.370 nan 0.000 0.531 403 C N 3.589 122.922 119.300 0.056 0.000 3.008 403 C HA 0.094 4.560 4.460 0.010 0.000 0.405 403 C C 0.635 175.677 174.990 0.087 0.000 1.046 403 C CA -0.691 58.367 59.018 0.067 0.000 1.249 403 C CB 0.499 28.272 27.740 0.055 0.000 1.656 403 C HN 0.571 nan 8.230 nan 0.000 0.517 404 D N 2.622 123.074 120.400 0.085 0.000 2.269 404 D HA 0.014 4.660 4.640 0.010 0.000 0.208 404 D C 1.926 178.294 176.300 0.112 0.000 0.963 404 D CA 1.449 55.502 54.000 0.089 0.000 0.864 404 D CB 0.128 40.971 40.800 0.072 0.000 0.936 404 D HN 0.903 nan 8.370 nan 0.000 0.505 405 G N 0.041 108.914 108.800 0.122 0.000 2.848 405 G HA2 0.149 4.115 3.960 0.010 0.000 0.208 405 G HA3 0.149 4.115 3.960 0.010 0.000 0.208 405 G C 0.610 175.616 174.900 0.177 0.000 1.152 405 G CA 0.060 45.248 45.100 0.147 0.000 0.789 405 G HN 0.149 nan 8.290 nan 0.000 0.531 406 L N -0.328 120.999 121.223 0.174 0.000 2.341 406 L HA 0.758 5.104 4.340 0.010 0.000 0.267 406 L C -0.525 176.519 176.870 0.292 0.000 1.009 406 L CA -1.416 53.539 54.840 0.191 0.000 0.819 406 L CB 2.215 44.334 42.059 0.100 0.000 1.323 406 L HN 0.223 nan 8.230 nan 0.000 0.425 407 F N 0.819 120.847 119.950 0.130 0.000 2.692 407 F HA 0.845 5.376 4.527 0.006 0.000 0.320 407 F C -1.476 174.459 175.800 0.224 0.000 1.123 407 F CA -1.063 56.993 58.000 0.093 0.000 0.961 407 F CB 1.743 40.793 39.000 0.084 0.000 1.383 407 F HN 0.404 nan 8.300 nan 0.000 0.483 408 Y N -1.377 118.977 120.300 0.090 0.000 2.583 408 Y HA 0.550 5.105 4.550 0.009 0.000 0.330 408 Y C -1.256 174.757 175.900 0.189 0.000 1.185 408 Y CA -2.030 56.041 58.100 -0.048 0.000 1.107 408 Y CB 0.733 39.134 38.460 -0.098 0.000 1.344 408 Y HN 0.847 nan 8.280 nan 0.000 0.463 409 R N 2.284 122.998 120.500 0.357 0.000 2.590 409 R HA 0.326 4.672 4.340 0.010 0.000 0.274 409 R C 0.471 177.032 176.300 0.435 0.000 1.061 409 R CA -0.478 55.816 56.100 0.324 0.000 1.081 409 R CB 0.636 31.089 30.300 0.255 0.000 0.984 409 R HN 0.755 nan 8.270 nan 0.000 0.448 410 R N 1.499 122.147 120.500 0.246 0.000 2.290 410 R HA -0.028 4.318 4.340 0.010 0.000 0.197 410 R C 0.346 176.584 176.300 -0.103 0.000 0.913 410 R CA 0.446 56.571 56.100 0.041 0.000 1.040 410 R CB 0.205 30.437 30.300 -0.114 0.000 0.992 410 R HN 0.686 nan 8.270 nan 0.000 0.500 411 D N 0.669 121.113 120.400 0.073 0.000 2.370 411 D HA -0.003 4.643 4.640 0.010 0.000 0.230 411 D C 0.332 176.695 176.300 0.105 0.000 1.143 411 D CA -0.236 53.801 54.000 0.062 0.000 0.834 411 D CB 0.054 40.911 40.800 0.095 0.000 0.944 411 D HN -0.101 nan 8.370 nan 0.000 0.504 412 I N 1.377 122.023 120.570 0.126 0.000 2.598 412 I HA 0.204 4.380 4.170 0.010 0.000 0.284 412 I C 1.903 178.053 176.117 0.054 0.000 1.140 412 I CA 0.965 62.192 61.300 -0.122 0.000 1.420 412 I CB 0.106 38.031 38.000 -0.125 0.000 1.387 412 I HN 0.402 nan 8.210 nan 0.000 0.553 413 G N 5.807 114.729 108.800 0.203 0.000 2.176 413 G HA2 -0.352 3.614 3.960 0.010 0.000 0.253 413 G HA3 -0.352 3.614 3.960 0.010 0.000 0.253 413 G C 1.480 176.360 174.900 -0.033 0.000 0.979 413 G CA 0.555 45.651 45.100 -0.007 0.000 0.641 413 G HN 0.637 nan 8.290 nan 0.000 0.530 414 R N 0.562 121.122 120.500 0.099 0.000 2.091 414 R HA -0.033 4.313 4.340 0.010 0.000 0.238 414 R C 2.693 179.026 176.300 0.054 0.000 1.136 414 R CA 1.886 58.020 56.100 0.056 0.000 0.959 414 R CB -0.295 30.053 30.300 0.080 0.000 0.856 414 R HN 0.541 nan 8.270 nan 0.000 0.437 415 R N -0.446 120.131 120.500 0.129 0.000 2.120 415 R HA -0.082 4.264 4.340 0.010 0.000 0.234 415 R C 2.222 178.557 176.300 0.057 0.000 1.123 415 R CA 1.223 57.389 56.100 0.110 0.000 0.975 415 R CB -0.196 30.204 30.300 0.166 0.000 0.866 415 R HN 0.274 nan 8.270 nan 0.000 0.446 416 A N 1.236 124.040 122.820 -0.026 0.000 1.874 416 A HA -0.064 4.262 4.320 0.010 0.000 0.214 416 A C 2.019 179.539 177.584 -0.106 0.000 1.189 416 A CA 0.821 52.785 52.037 -0.121 0.000 0.615 416 A CB -0.114 18.593 19.000 -0.488 0.000 0.830 416 A HN 0.029 nan 8.150 nan 0.000 0.443 417 I N 0.661 121.161 120.570 -0.117 0.000 2.162 417 I HA -0.078 4.098 4.170 0.010 0.000 0.238 417 I C 1.431 177.522 176.117 -0.044 0.000 1.076 417 I CA 1.116 62.367 61.300 -0.082 0.000 1.353 417 I CB -1.750 36.205 38.000 -0.075 0.000 1.063 417 I HN 0.623 nan 8.210 nan 0.000 0.408 418 E N 0.000 120.183 120.200 -0.028 0.000 2.725 418 E HA 0.000 4.356 4.350 0.010 0.000 0.291 418 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 418 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 418 E HN 0.000 nan 8.360 nan 0.000 0.440