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 2yrw_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 0.000 175.324 175.328 -0.007 0.000 0.993 -1 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 -1 H CB 0.000 29.750 29.762 -0.019 0.000 1.292 2 N N 1.264 120.016 118.700 0.087 0.000 2.444 2 N HA 0.607 5.354 4.740 0.011 0.000 0.262 2 N C -1.433 174.177 175.510 0.166 0.000 0.974 2 N CA -0.599 52.539 53.050 0.148 0.000 0.933 2 N CB 2.164 40.747 38.487 0.161 0.000 1.137 2 N HN 0.174 nan 8.380 nan 0.000 0.498 3 V N 2.855 122.882 119.914 0.187 0.000 2.513 3 V HA 0.428 4.555 4.120 0.011 0.000 0.299 3 V C -0.415 175.844 176.094 0.276 0.000 1.035 3 V CA -0.816 61.592 62.300 0.179 0.000 0.889 3 V CB 1.691 33.574 31.823 0.100 0.000 0.988 3 V HN 0.443 nan 8.190 nan 0.000 0.440 4 L N 5.911 127.289 121.223 0.259 0.000 2.341 4 L HA 0.780 5.127 4.340 0.011 0.000 0.278 4 L C -0.688 176.294 176.870 0.187 0.000 1.005 4 L CA -0.056 54.956 54.840 0.286 0.000 0.818 4 L CB 1.902 44.156 42.059 0.325 0.000 1.259 4 L HN 0.427 nan 8.230 nan 0.000 0.418 5 V N 6.056 126.064 119.914 0.157 0.000 2.495 5 V HA 0.497 4.624 4.120 0.011 0.000 0.298 5 V C -0.038 176.104 176.094 0.080 0.000 1.031 5 V CA -0.586 61.784 62.300 0.115 0.000 0.871 5 V CB 1.753 33.642 31.823 0.110 0.000 0.988 5 V HN 0.563 nan 8.190 nan 0.000 0.432 6 I N 4.253 124.858 120.570 0.058 0.000 2.321 6 I HA 0.815 4.992 4.170 0.011 0.000 0.291 6 I C 0.670 176.811 176.117 0.040 0.000 0.998 6 I CA 0.276 61.592 61.300 0.027 0.000 1.227 6 I CB 0.892 38.882 38.000 -0.016 0.000 1.368 6 I HN 0.867 nan 8.210 nan 0.000 0.466 7 G N 6.325 115.146 108.800 0.035 0.000 2.368 7 G HA2 0.149 4.115 3.960 0.011 0.000 0.302 7 G HA3 0.149 4.115 3.960 0.011 0.000 0.302 7 G C -0.310 174.617 174.900 0.045 0.000 1.329 7 G CA -0.525 44.603 45.100 0.046 0.000 0.935 7 G HN 0.765 nan 8.290 nan 0.000 0.590 8 R N -0.889 119.642 120.500 0.052 0.000 2.526 8 R HA 0.452 4.798 4.340 0.011 0.000 0.346 8 R C 0.800 177.137 176.300 0.062 0.000 0.926 8 R CA 0.545 56.677 56.100 0.055 0.000 1.147 8 R CB 0.563 30.898 30.300 0.059 0.000 1.629 8 R HN 1.162 nan 8.270 nan 0.000 0.516 9 G N -0.204 108.632 108.800 0.061 0.000 2.671 9 G HA2 0.428 4.395 3.960 0.011 0.000 0.275 9 G HA3 0.428 4.395 3.960 0.011 0.000 0.275 9 G C 0.695 175.641 174.900 0.076 0.000 1.368 9 G CA -0.326 44.809 45.100 0.058 0.000 1.044 9 G HN 0.068 nan 8.290 nan 0.000 0.543 10 G N -0.752 108.080 108.800 0.054 0.000 2.418 10 G HA2 -0.210 3.757 3.960 0.011 0.000 0.217 10 G HA3 -0.210 3.757 3.960 0.011 0.000 0.217 10 G C 1.719 176.562 174.900 -0.095 0.000 1.158 10 G CA 1.223 46.352 45.100 0.049 0.000 0.771 10 G HN 0.618 nan 8.290 nan 0.000 0.545 11 R N 0.558 121.001 120.500 -0.095 0.000 2.091 11 R HA -0.119 4.228 4.340 0.011 0.000 0.238 11 R C 2.310 178.540 176.300 -0.118 0.000 1.136 11 R CA 1.938 57.947 56.100 -0.152 0.000 0.959 11 R CB -0.280 29.994 30.300 -0.043 0.000 0.856 11 R HN 0.298 nan 8.270 nan 0.000 0.437 12 E N -0.660 119.539 120.200 -0.003 0.000 2.150 12 E HA -0.165 4.191 4.350 0.011 0.000 0.193 12 E C 1.751 178.415 176.600 0.105 0.000 0.985 12 E CA 1.428 57.856 56.400 0.047 0.000 0.814 12 E CB -0.328 29.413 29.700 0.068 0.000 0.752 12 E HN 0.590 nan 8.360 nan 0.000 0.466 13 H N -0.529 118.542 119.070 0.002 0.000 2.353 13 H HA -0.052 4.511 4.556 0.012 0.000 0.300 13 H C 1.920 177.303 175.328 0.091 0.000 1.090 13 H CA 0.959 57.073 56.048 0.109 0.000 1.327 13 H CB 0.181 30.076 29.762 0.223 0.000 1.383 13 H HN 0.241 nan 8.280 nan 0.000 0.508 14 A N 1.047 123.717 122.820 -0.250 0.000 1.873 14 A HA -0.117 4.210 4.320 0.011 0.000 0.215 14 A C 2.455 180.027 177.584 -0.020 0.000 1.186 14 A CA 1.358 53.079 52.037 -0.527 0.000 0.616 14 A CB -0.664 17.736 19.000 -1.000 0.000 0.823 14 A HN 0.459 nan 8.150 nan 0.000 0.442 15 I N -0.188 120.334 120.570 -0.080 0.000 2.127 15 I HA -0.321 3.856 4.170 0.011 0.000 0.241 15 I C 3.040 179.207 176.117 0.084 0.000 1.075 15 I CA 1.244 62.527 61.300 -0.028 0.000 1.334 15 I CB -0.546 37.454 38.000 -0.000 0.000 1.040 15 I HN 0.374 nan 8.210 nan 0.000 0.405 16 A N 0.418 123.325 122.820 0.144 0.000 1.865 16 A HA -0.295 4.032 4.320 0.011 0.000 0.217 16 A C 2.113 179.823 177.584 0.211 0.000 1.191 16 A CA 1.946 54.082 52.037 0.165 0.000 0.623 16 A CB -1.436 17.675 19.000 0.185 0.000 0.826 16 A HN 0.680 nan 8.150 nan 0.000 0.444 17 W N 0.874 122.262 121.300 0.146 0.000 2.304 17 W HA -0.231 4.436 4.660 0.012 0.000 0.315 17 W C 2.108 178.673 176.519 0.077 0.000 1.233 17 W CA 2.466 59.901 57.345 0.150 0.000 1.261 17 W CB -0.095 29.514 29.460 0.248 0.000 1.150 17 W HN 0.145 nan 8.180 nan 0.000 0.494 18 K N 0.385 120.738 120.400 -0.078 0.000 2.002 18 K HA -0.120 4.207 4.320 0.011 0.000 0.209 18 K C 2.220 178.669 176.600 -0.252 0.000 1.048 18 K CA 1.781 57.848 56.287 -0.367 0.000 0.930 18 K CB -1.196 31.231 32.500 -0.121 0.000 0.714 18 K HN 0.241 nan 8.250 nan 0.000 0.438 19 A N 1.040 123.797 122.820 -0.105 0.000 1.978 19 A HA -0.130 4.197 4.320 0.011 0.000 0.220 19 A C 2.253 179.782 177.584 -0.093 0.000 1.170 19 A CA 2.096 54.086 52.037 -0.079 0.000 0.636 19 A CB -0.545 18.446 19.000 -0.016 0.000 0.810 19 A HN 0.366 nan 8.150 nan 0.000 0.448 20 A N -1.014 121.750 122.820 -0.094 0.000 2.121 20 A HA -0.121 4.205 4.320 0.011 0.000 0.218 20 A C 1.895 179.400 177.584 -0.131 0.000 1.154 20 A CA 1.388 53.374 52.037 -0.084 0.000 0.679 20 A CB -0.361 18.616 19.000 -0.038 0.000 0.795 20 A HN 0.675 nan 8.150 nan 0.000 0.458 21 Q N -0.411 119.260 119.800 -0.214 0.000 2.360 21 Q HA 0.133 4.480 4.340 0.011 0.000 0.202 21 Q C 0.454 176.358 176.000 -0.160 0.000 0.915 21 Q CA -0.026 55.645 55.803 -0.219 0.000 0.943 21 Q CB 0.284 28.812 28.738 -0.351 0.000 1.064 21 Q HN 0.460 nan 8.270 nan 0.000 0.511 22 S N 1.905 117.525 115.700 -0.133 0.000 2.505 22 S HA 0.133 4.610 4.470 0.011 0.000 0.276 22 S C -1.586 172.968 174.600 -0.076 0.000 1.274 22 S CA -1.572 56.564 58.200 -0.107 0.000 1.053 22 S CB 0.740 63.881 63.200 -0.099 0.000 0.919 22 S HN 0.091 nan 8.310 nan 0.000 0.490 23 P HA 0.007 nan 4.420 nan 0.000 0.239 23 P C 0.616 177.893 177.300 -0.039 0.000 1.184 23 P CA 0.403 63.474 63.100 -0.049 0.000 0.760 23 P CB 0.106 31.770 31.700 -0.059 0.000 0.884 24 L N -1.261 119.928 121.223 -0.057 0.000 2.513 24 L HA 0.096 4.443 4.340 0.011 0.000 0.222 24 L C 1.067 177.943 176.870 0.011 0.000 1.096 24 L CA 0.419 55.226 54.840 -0.055 0.000 0.857 24 L CB -0.643 41.363 42.059 -0.087 0.000 1.026 24 L HN -0.278 nan 8.230 nan 0.000 0.469 25 V N 0.645 120.559 119.914 0.000 0.000 2.408 25 V HA 0.358 4.485 4.120 0.011 0.000 0.267 25 V C 1.395 177.503 176.094 0.023 0.000 1.047 25 V CA 0.292 62.598 62.300 0.011 0.000 0.937 25 V CB 0.620 32.433 31.823 -0.016 0.000 0.999 25 V HN 0.351 nan 8.190 nan 0.000 0.472 26 G N 5.263 114.085 108.800 0.036 0.000 2.417 26 G HA2 0.044 4.010 3.960 0.011 0.000 0.212 26 G HA3 0.044 4.010 3.960 0.011 0.000 0.212 26 G C 0.471 175.359 174.900 -0.020 0.000 1.187 26 G CA 0.225 45.332 45.100 0.012 0.000 0.804 26 G HN 0.669 nan 8.290 nan 0.000 0.534 27 K N -1.077 119.312 120.400 -0.020 0.000 2.502 27 K HA 0.713 5.040 4.320 0.011 0.000 0.257 27 K C -2.162 174.364 176.600 -0.123 0.000 0.938 27 K CA -1.027 55.194 56.287 -0.109 0.000 0.819 27 K CB 2.616 35.039 32.500 -0.129 0.000 1.333 27 K HN 0.055 nan 8.250 nan 0.000 0.434 28 L N 2.518 123.589 121.223 -0.253 0.000 2.381 28 L HA 0.519 4.865 4.340 0.011 0.000 0.274 28 L C -1.973 174.736 176.870 -0.269 0.000 0.988 28 L CA -0.401 54.355 54.840 -0.141 0.000 0.824 28 L CB 1.216 43.245 42.059 -0.049 0.000 1.263 28 L HN 0.685 nan 8.230 nan 0.000 0.410 29 Y N 3.608 123.969 120.300 0.101 0.000 2.468 29 Y HA 0.784 5.340 4.550 0.011 0.000 0.342 29 Y C -0.402 175.527 175.900 0.047 0.000 1.021 29 Y CA -1.014 57.141 58.100 0.092 0.000 1.079 29 Y CB 2.271 40.856 38.460 0.207 0.000 1.226 29 Y HN 0.279 nan 8.280 nan 0.000 0.460 30 V N 2.093 122.092 119.914 0.142 0.000 2.525 30 V HA 0.792 4.919 4.120 0.011 0.000 0.299 30 V C -0.785 175.301 176.094 -0.013 0.000 1.034 30 V CA -0.919 61.419 62.300 0.063 0.000 0.863 30 V CB 1.512 33.360 31.823 0.042 0.000 0.999 30 V HN 0.865 nan 8.190 nan 0.000 0.423 31 A N 7.068 129.867 122.820 -0.035 0.000 2.311 31 A HA 0.842 5.169 4.320 0.011 0.000 0.306 31 A C -2.002 175.565 177.584 -0.028 0.000 1.189 31 A CA -1.512 50.472 52.037 -0.087 0.000 0.791 31 A CB 1.715 20.610 19.000 -0.176 0.000 1.172 31 A HN 0.585 nan 8.150 nan 0.000 0.481 32 P HA 0.169 nan 4.420 nan 0.000 0.252 32 P C 1.003 178.306 177.300 0.006 0.000 1.218 32 P CA 1.217 64.317 63.100 -0.001 0.000 0.807 32 P CB 0.430 32.162 31.700 0.052 0.000 1.072 33 G N 1.551 110.360 108.800 0.016 0.000 2.601 33 G HA2 -0.202 3.765 3.960 0.011 0.000 0.252 33 G HA3 -0.202 3.765 3.960 0.011 0.000 0.252 33 G C -0.617 174.304 174.900 0.035 0.000 1.294 33 G CA 0.130 45.239 45.100 0.015 0.000 0.912 33 G HN 0.766 nan 8.290 nan 0.000 0.574 34 N N -2.205 116.505 118.700 0.017 0.000 3.046 34 N HA 0.592 5.339 4.740 0.011 0.000 0.243 34 N C -2.177 173.347 175.510 0.025 0.000 1.452 34 N CA -0.694 52.388 53.050 0.052 0.000 0.882 34 N CB 0.935 39.470 38.487 0.079 0.000 1.425 34 N HN 0.271 nan 8.380 nan 0.000 0.517 35 P HA -0.084 nan 4.420 nan 0.000 0.216 35 P C 1.313 178.619 177.300 0.010 0.000 1.154 35 P CA 2.649 65.820 63.100 0.119 0.000 0.865 35 P CB -0.153 31.721 31.700 0.291 0.000 0.789 36 G N -0.550 108.091 108.800 -0.264 0.000 2.418 36 G HA2 -0.224 3.743 3.960 0.011 0.000 0.217 36 G HA3 -0.224 3.743 3.960 0.011 0.000 0.217 36 G C 1.501 176.025 174.900 -0.627 0.000 1.158 36 G CA 0.521 45.094 45.100 -0.879 0.000 0.771 36 G HN 0.243 nan 8.290 nan 0.000 0.545 37 I N 1.559 121.782 120.570 -0.578 0.000 2.361 37 I HA -0.158 4.019 4.170 0.011 0.000 0.251 37 I C 3.149 179.163 176.117 -0.171 0.000 1.133 37 I CA 0.755 61.776 61.300 -0.465 0.000 1.413 37 I CB -0.114 37.745 38.000 -0.235 0.000 1.073 37 I HN 0.227 nan 8.210 nan 0.000 0.424 38 A N 0.213 122.966 122.820 -0.112 0.000 2.131 38 A HA -0.219 4.107 4.320 0.011 0.000 0.220 38 A C 1.781 179.353 177.584 -0.019 0.000 1.158 38 A CA 1.671 53.681 52.037 -0.044 0.000 0.665 38 A CB -0.502 18.487 19.000 -0.018 0.000 0.795 38 A HN 0.371 nan 8.150 nan 0.000 0.460 39 D N -0.700 119.689 120.400 -0.017 0.000 2.317 39 D HA -0.042 4.605 4.640 0.011 0.000 0.211 39 D C 1.739 178.080 176.300 0.068 0.000 0.966 39 D CA 1.648 55.669 54.000 0.034 0.000 0.876 39 D CB 0.259 41.093 40.800 0.056 0.000 0.927 39 D HN 0.545 nan 8.370 nan 0.000 0.519 40 V N -3.623 116.339 119.914 0.080 0.000 3.502 40 V HA 0.680 4.806 4.120 0.011 0.000 0.288 40 V C 0.380 176.504 176.094 0.051 0.000 1.461 40 V CA 0.065 62.433 62.300 0.113 0.000 1.029 40 V CB 0.422 32.394 31.823 0.248 0.000 0.843 40 V HN 0.035 nan 8.190 nan 0.000 0.438 41 A N 0.147 122.974 122.820 0.012 0.000 2.610 41 A HA 0.675 5.002 4.320 0.011 0.000 0.291 41 A C -0.898 176.651 177.584 -0.059 0.000 1.086 41 A CA -0.439 51.576 52.037 -0.036 0.000 0.677 41 A CB 1.401 20.398 19.000 -0.005 0.000 1.278 41 A HN 0.363 nan 8.150 nan 0.000 0.414 42 E N 1.336 121.465 120.200 -0.118 0.000 2.259 42 E HA 0.473 4.830 4.350 0.011 0.000 0.281 42 E C -0.906 175.688 176.600 -0.010 0.000 1.037 42 E CA -0.390 55.966 56.400 -0.074 0.000 0.854 42 E CB 0.433 30.061 29.700 -0.119 0.000 1.051 42 E HN 0.535 nan 8.360 nan 0.000 0.409 43 L N 3.774 124.965 121.223 -0.053 0.000 2.417 43 L HA 0.266 4.613 4.340 0.011 0.000 0.268 43 L C -0.421 176.309 176.870 -0.232 0.000 1.158 43 L CA -0.756 54.004 54.840 -0.133 0.000 0.819 43 L CB 1.226 43.173 42.059 -0.186 0.000 1.112 43 L HN 0.414 nan 8.230 nan 0.000 0.458 44 V N 2.023 121.768 119.914 -0.282 0.000 2.376 44 V HA 0.173 4.299 4.120 0.011 0.000 0.287 44 V C -0.112 175.770 176.094 -0.354 0.000 1.015 44 V CA -0.727 61.344 62.300 -0.381 0.000 0.834 44 V CB 1.041 32.503 31.823 -0.601 0.000 1.001 44 V HN 0.566 nan 8.190 nan 0.000 0.428 45 H N 6.034 125.051 119.070 -0.087 0.000 3.460 45 H HA 0.413 4.976 4.556 0.011 0.000 0.238 45 H C -0.277 175.009 175.328 -0.070 0.000 1.752 45 H CA 0.366 56.381 56.048 -0.056 0.000 1.503 45 H CB -0.133 29.617 29.762 -0.020 0.000 1.830 45 H HN 0.458 nan 8.280 nan 0.000 0.614 46 I N 0.925 121.486 120.570 -0.016 0.000 2.619 46 I HA 0.067 4.243 4.170 0.011 0.000 0.292 46 I C 0.118 176.231 176.117 -0.007 0.000 1.100 46 I CA -0.940 60.344 61.300 -0.027 0.000 1.043 46 I CB 2.760 40.699 38.000 -0.101 0.000 1.239 46 I HN 0.171 nan 8.210 nan 0.000 0.420 47 D N 3.014 123.423 120.400 0.014 0.000 2.372 47 D HA 0.090 4.737 4.640 0.011 0.000 0.243 47 D C 0.902 177.211 176.300 0.015 0.000 1.121 47 D CA 0.144 54.157 54.000 0.021 0.000 0.898 47 D CB 1.198 42.014 40.800 0.026 0.000 1.202 47 D HN 0.448 nan 8.370 nan 0.000 0.428 48 E N 1.366 121.575 120.200 0.016 0.000 2.118 48 E HA -0.129 4.228 4.350 0.011 0.000 0.195 48 E C 1.440 178.047 176.600 0.011 0.000 0.992 48 E CA 1.016 57.422 56.400 0.010 0.000 0.804 48 E CB -0.059 29.650 29.700 0.014 0.000 0.741 48 E HN 0.518 nan 8.360 nan 0.000 0.458 49 L N 0.407 121.641 121.223 0.018 0.000 2.558 49 L HA 0.033 4.380 4.340 0.011 0.000 0.225 49 L C 0.771 177.658 176.870 0.027 0.000 1.128 49 L CA 0.050 54.901 54.840 0.019 0.000 0.868 49 L CB 0.139 42.209 42.059 0.019 0.000 1.006 49 L HN -0.006 nan 8.230 nan 0.000 0.454 50 D N 0.605 121.024 120.400 0.031 0.000 2.934 50 D HA 0.049 4.696 4.640 0.011 0.000 0.237 50 D C 1.494 177.830 176.300 0.060 0.000 1.158 50 D CA 0.157 54.181 54.000 0.039 0.000 0.971 50 D CB -0.115 40.705 40.800 0.033 0.000 1.123 50 D HN 0.177 nan 8.370 nan 0.000 0.467 51 I N 0.127 120.738 120.570 0.068 0.000 2.248 51 I HA -0.267 3.909 4.170 0.011 0.000 0.248 51 I C 2.157 178.353 176.117 0.131 0.000 1.107 51 I CA 0.861 62.231 61.300 0.116 0.000 1.373 51 I CB -0.029 38.031 38.000 0.099 0.000 1.055 51 I HN 0.205 nan 8.210 nan 0.000 0.418 52 E N 1.173 121.421 120.200 0.081 0.000 2.085 52 E HA -0.205 4.151 4.350 0.011 0.000 0.194 52 E C 2.163 178.800 176.600 0.062 0.000 0.994 52 E CA 1.744 58.180 56.400 0.060 0.000 0.801 52 E CB -0.205 29.518 29.700 0.038 0.000 0.743 52 E HN 0.462 nan 8.360 nan 0.000 0.453 53 A N -0.021 122.840 122.820 0.068 0.000 1.929 53 A HA -0.057 4.269 4.320 0.011 0.000 0.216 53 A C 2.268 179.921 177.584 0.115 0.000 1.176 53 A CA 1.011 53.092 52.037 0.074 0.000 0.628 53 A CB -0.577 18.457 19.000 0.056 0.000 0.816 53 A HN 0.298 nan 8.150 nan 0.000 0.444 54 L N -0.490 120.819 121.223 0.145 0.000 2.083 54 L HA -0.167 4.180 4.340 0.011 0.000 0.209 54 L C 2.508 179.530 176.870 0.254 0.000 1.083 54 L CA 0.965 55.948 54.840 0.239 0.000 0.752 54 L CB -0.594 41.639 42.059 0.291 0.000 0.899 54 L HN 0.241 nan 8.230 nan 0.000 0.433 55 V N -0.589 119.396 119.914 0.118 0.000 2.261 55 V HA -0.291 3.836 4.120 0.011 0.000 0.246 55 V C 2.607 178.614 176.094 -0.144 0.000 1.047 55 V CA 1.598 63.775 62.300 -0.205 0.000 1.015 55 V CB -0.570 31.161 31.823 -0.153 0.000 0.642 55 V HN 0.477 nan 8.190 nan 0.000 0.446 56 Q N -0.734 119.046 119.800 -0.033 0.000 2.061 56 Q HA -0.242 4.104 4.340 0.011 0.000 0.204 56 Q C 2.081 178.069 176.000 -0.020 0.000 0.984 56 Q CA 2.109 57.895 55.803 -0.029 0.000 0.846 56 Q CB -0.898 27.847 28.738 0.011 0.000 0.902 56 Q HN 0.663 nan 8.270 nan 0.000 0.421 57 F N 1.374 121.275 119.950 -0.081 0.000 2.095 57 F HA -0.229 4.304 4.527 0.012 0.000 0.298 57 F C 2.221 177.941 175.800 -0.133 0.000 1.104 57 F CA 1.634 59.574 58.000 -0.100 0.000 1.232 57 F CB -0.409 38.545 39.000 -0.077 0.000 0.987 57 F HN 0.077 nan 8.300 nan 0.000 0.475 58 A N 0.307 123.111 122.820 -0.026 0.000 1.908 58 A HA -0.236 4.091 4.320 0.011 0.000 0.218 58 A C 2.224 179.663 177.584 -0.241 0.000 1.181 58 A CA 2.113 54.071 52.037 -0.131 0.000 0.627 58 A CB -0.712 18.201 19.000 -0.144 0.000 0.818 58 A HN 0.510 nan 8.150 nan 0.000 0.445 59 K N -1.116 119.146 120.400 -0.229 0.000 2.001 59 K HA -0.179 4.148 4.320 0.011 0.000 0.208 59 K C 2.365 178.845 176.600 -0.200 0.000 1.048 59 K CA 1.570 57.740 56.287 -0.194 0.000 0.932 59 K CB -0.174 32.228 32.500 -0.163 0.000 0.715 59 K HN 0.440 nan 8.250 nan 0.000 0.437 60 Q N 0.891 120.553 119.800 -0.231 0.000 2.167 60 Q HA -0.103 4.244 4.340 0.011 0.000 0.202 60 Q C 1.219 177.029 176.000 -0.318 0.000 0.970 60 Q CA 1.442 57.105 55.803 -0.233 0.000 0.855 60 Q CB 0.244 28.861 28.738 -0.200 0.000 0.911 60 Q HN 0.139 nan 8.270 nan 0.000 0.438 61 Q N -0.494 118.995 119.800 -0.520 0.000 2.222 61 Q HA 0.371 4.718 4.340 0.011 0.000 0.206 61 Q C -0.199 175.609 176.000 -0.320 0.000 0.877 61 Q CA 0.365 55.827 55.803 -0.568 0.000 0.958 61 Q CB 0.097 28.098 28.738 -1.227 0.000 1.075 61 Q HN 0.412 nan 8.270 nan 0.000 0.483 62 A N 1.165 123.853 122.820 -0.221 0.000 2.511 62 A HA -0.187 4.140 4.320 0.011 0.000 0.297 62 A C 0.198 177.737 177.584 -0.074 0.000 1.476 62 A CA 0.259 52.224 52.037 -0.120 0.000 0.757 62 A CB -1.798 17.156 19.000 -0.077 0.000 1.072 62 A HN 0.318 nan 8.150 nan 0.000 0.413 63 I N 1.161 121.680 120.570 -0.085 0.000 2.436 63 I HA 0.054 4.231 4.170 0.011 0.000 0.289 63 I C 0.929 177.070 176.117 0.041 0.000 1.083 63 I CA 0.159 61.467 61.300 0.013 0.000 1.372 63 I CB 0.352 38.388 38.000 0.061 0.000 1.408 63 I HN 0.393 nan 8.210 nan 0.000 0.516 64 D N 5.238 125.670 120.400 0.054 0.000 2.323 64 D HA 0.042 4.689 4.640 0.011 0.000 0.209 64 D C 0.385 176.721 176.300 0.060 0.000 0.973 64 D CA 0.869 54.895 54.000 0.045 0.000 0.874 64 D CB 0.787 41.608 40.800 0.034 0.000 0.930 64 D HN 0.276 nan 8.370 nan 0.000 0.521 65 L N 0.213 121.489 121.223 0.088 0.000 2.543 65 L HA 0.279 4.625 4.340 0.011 0.000 0.265 65 L C -1.384 175.570 176.870 0.140 0.000 0.945 65 L CA -0.157 54.740 54.840 0.094 0.000 0.869 65 L CB 2.423 44.504 42.059 0.037 0.000 1.294 65 L HN -0.352 nan 8.230 nan 0.000 0.405 66 T N 6.130 120.783 114.554 0.165 0.000 2.797 66 T HA 0.699 5.056 4.350 0.011 0.000 0.279 66 T C -0.408 174.362 174.700 0.116 0.000 0.991 66 T CA -0.113 62.080 62.100 0.155 0.000 0.979 66 T CB 1.025 70.000 68.868 0.177 0.000 0.943 66 T HN 0.431 nan 8.240 nan 0.000 0.444 67 I N 2.928 123.570 120.570 0.121 0.000 2.418 67 I HA 0.388 4.565 4.170 0.011 0.000 0.287 67 I C -0.396 175.787 176.117 0.110 0.000 1.008 67 I CA -1.099 60.304 61.300 0.171 0.000 1.104 67 I CB 1.860 39.994 38.000 0.223 0.000 1.264 67 I HN 0.264 nan 8.210 nan 0.000 0.438 68 V N 5.730 125.683 119.914 0.064 0.000 2.432 68 V HA 0.316 4.443 4.120 0.011 0.000 0.275 68 V C 1.066 177.218 176.094 0.096 0.000 1.043 68 V CA -0.003 62.308 62.300 0.018 0.000 0.925 68 V CB 1.106 32.883 31.823 -0.077 0.000 0.985 68 V HN 1.016 nan 8.190 nan 0.000 0.466 69 G N 6.152 115.012 108.800 0.100 0.000 2.508 69 G HA2 0.124 4.090 3.960 0.011 0.000 0.212 69 G HA3 0.124 4.090 3.960 0.011 0.000 0.212 69 G C -1.653 173.321 174.900 0.122 0.000 1.206 69 G CA 0.299 45.485 45.100 0.144 0.000 0.822 69 G HN 0.623 nan 8.290 nan 0.000 0.550 70 P HA 0.197 nan 4.420 nan 0.000 0.279 70 P C 0.160 177.490 177.300 0.050 0.000 1.252 70 P CA -0.276 62.868 63.100 0.073 0.000 0.811 70 P CB 2.421 34.157 31.700 0.059 0.000 1.035 71 E N 1.463 121.697 120.200 0.057 0.000 2.072 71 E HA -0.167 4.190 4.350 0.011 0.000 0.191 71 E C 1.872 178.480 176.600 0.013 0.000 0.985 71 E CA 1.239 57.661 56.400 0.037 0.000 0.801 71 E CB -0.353 29.376 29.700 0.049 0.000 0.750 71 E HN 0.488 nan 8.360 nan 0.000 0.452 72 A N 2.210 125.042 122.820 0.021 0.000 1.870 72 A HA -0.209 4.118 4.320 0.011 0.000 0.219 72 A C -0.087 177.493 177.584 -0.007 0.000 1.224 72 A CA 2.536 54.580 52.037 0.011 0.000 0.650 72 A CB -1.999 17.014 19.000 0.022 0.000 0.836 72 A HN 0.379 nan 8.150 nan 0.000 0.454 73 P HA -0.140 nan 4.420 nan 0.000 0.218 73 P C 1.607 178.871 177.300 -0.060 0.000 1.148 73 P CA 1.208 64.286 63.100 -0.037 0.000 0.822 73 P CB -0.240 31.429 31.700 -0.052 0.000 0.784 74 L N -0.280 120.904 121.223 -0.066 0.000 2.027 74 L HA -0.110 4.236 4.340 0.011 0.000 0.206 74 L C 2.838 179.663 176.870 -0.074 0.000 1.074 74 L CA 1.682 56.467 54.840 -0.091 0.000 0.745 74 L CB -1.427 40.575 42.059 -0.096 0.000 0.898 74 L HN -0.062 nan 8.230 nan 0.000 0.433 75 A N -0.811 121.980 122.820 -0.049 0.000 2.024 75 A HA -0.161 4.166 4.320 0.011 0.000 0.220 75 A C 2.345 179.904 177.584 -0.042 0.000 1.164 75 A CA 1.892 53.903 52.037 -0.043 0.000 0.643 75 A CB -0.438 18.548 19.000 -0.024 0.000 0.806 75 A HN 0.381 nan 8.150 nan 0.000 0.451 76 S N -1.616 114.064 115.700 -0.034 0.000 2.593 76 S HA 0.355 4.832 4.470 0.011 0.000 0.217 76 S C 1.265 175.849 174.600 -0.027 0.000 0.966 76 S CA 0.729 58.914 58.200 -0.025 0.000 0.914 76 S CB -0.028 63.165 63.200 -0.012 0.000 0.776 76 S HN 1.615 nan 8.310 nan 0.000 0.523 77 G N 1.611 110.384 108.800 -0.045 0.000 2.149 77 G HA2 -0.258 3.709 3.960 0.011 0.000 0.235 77 G HA3 -0.258 3.709 3.960 0.011 0.000 0.235 77 G C 0.650 175.533 174.900 -0.028 0.000 1.018 77 G CA 0.381 45.455 45.100 -0.043 0.000 0.728 77 G HN 0.530 nan 8.290 nan 0.000 0.508 78 I N -0.468 120.070 120.570 -0.054 0.000 2.208 78 I HA -0.195 3.981 4.170 0.011 0.000 0.245 78 I C 2.577 178.652 176.117 -0.071 0.000 1.097 78 I CA 2.123 63.385 61.300 -0.064 0.000 1.363 78 I CB -0.085 37.806 38.000 -0.181 0.000 1.051 78 I HN 0.199 nan 8.210 nan 0.000 0.413 79 V N 1.526 121.365 119.914 -0.124 0.000 2.255 79 V HA -0.372 3.755 4.120 0.011 0.000 0.247 79 V C 2.002 178.104 176.094 0.015 0.000 1.051 79 V CA 2.672 64.917 62.300 -0.093 0.000 1.018 79 V CB -0.995 30.740 31.823 -0.147 0.000 0.641 79 V HN 0.519 nan 8.190 nan 0.000 0.445 80 D N -0.572 119.825 120.400 -0.006 0.000 2.106 80 D HA -0.188 4.458 4.640 0.011 0.000 0.191 80 D C 2.420 178.758 176.300 0.063 0.000 0.997 80 D CA 1.215 55.223 54.000 0.014 0.000 0.834 80 D CB -0.225 40.569 40.800 -0.009 0.000 0.956 80 D HN 0.214 nan 8.370 nan 0.000 0.448 81 R N -0.122 120.437 120.500 0.098 0.000 2.083 81 R HA -0.117 4.230 4.340 0.011 0.000 0.237 81 R C 2.276 178.688 176.300 0.187 0.000 1.137 81 R CA 0.861 57.040 56.100 0.132 0.000 0.951 81 R CB -0.998 29.402 30.300 0.166 0.000 0.851 81 R HN 0.281 nan 8.270 nan 0.000 0.434 82 F N 0.999 120.942 119.950 -0.011 0.000 2.102 82 F HA -0.103 4.431 4.527 0.012 0.000 0.298 82 F C 2.574 178.369 175.800 -0.008 0.000 1.105 82 F CA 1.276 59.273 58.000 -0.004 0.000 1.239 82 F CB -0.529 38.472 39.000 0.001 0.000 0.991 82 F HN -0.049 nan 8.300 nan 0.000 0.474 83 M N -0.892 118.812 119.600 0.172 0.000 2.175 83 M HA -0.160 4.327 4.480 0.011 0.000 0.264 83 M C 2.384 178.706 176.300 0.037 0.000 1.063 83 M CA 1.563 56.911 55.300 0.081 0.000 1.119 83 M CB -0.720 31.911 32.600 0.052 0.000 1.377 83 M HN 0.152 nan 8.290 nan 0.000 0.415 84 A N -0.100 122.740 122.820 0.033 0.000 2.015 84 A HA -0.102 4.225 4.320 0.011 0.000 0.219 84 A C 1.788 179.365 177.584 -0.013 0.000 1.163 84 A CA 1.239 53.281 52.037 0.008 0.000 0.646 84 A CB -0.316 18.689 19.000 0.010 0.000 0.806 84 A HN 0.375 nan 8.150 nan 0.000 0.448 85 E N -0.875 119.307 120.200 -0.030 0.000 2.465 85 E HA 0.191 4.548 4.350 0.011 0.000 0.191 85 E C 1.026 177.581 176.600 -0.075 0.000 1.053 85 E CA 0.508 56.862 56.400 -0.076 0.000 0.869 85 E CB -0.275 29.333 29.700 -0.155 0.000 0.977 85 E HN 0.706 nan 8.360 nan 0.000 0.483 86 G N 1.740 110.519 108.800 -0.035 0.000 2.225 86 G HA2 -0.293 3.673 3.960 0.011 0.000 0.267 86 G HA3 -0.293 3.673 3.960 0.011 0.000 0.267 86 G C 0.127 175.013 174.900 -0.024 0.000 1.024 86 G CA 0.311 45.397 45.100 -0.023 0.000 0.784 86 G HN 0.224 nan 8.290 nan 0.000 0.507 87 L N 0.115 121.326 121.223 -0.020 0.000 2.295 87 L HA 0.486 4.833 4.340 0.011 0.000 0.285 87 L C 1.130 178.083 176.870 0.138 0.000 1.035 87 L CA -1.045 53.798 54.840 0.006 0.000 0.806 87 L CB 1.175 43.132 42.059 -0.171 0.000 1.214 87 L HN 0.072 nan 8.230 nan 0.000 0.426 88 R N 4.165 124.737 120.500 0.119 0.000 2.404 88 R HA 0.385 4.732 4.340 0.011 0.000 0.315 88 R C -0.654 175.759 176.300 0.188 0.000 1.032 88 R CA 0.082 56.257 56.100 0.125 0.000 0.992 88 R CB 0.611 30.957 30.300 0.077 0.000 0.959 88 R HN 0.535 nan 8.270 nan 0.000 0.428 89 I N 3.244 123.913 120.570 0.166 0.000 2.569 89 I HA 0.253 4.430 4.170 0.011 0.000 0.290 89 I C -1.349 174.838 176.117 0.116 0.000 1.088 89 I CA -1.079 60.296 61.300 0.126 0.000 1.047 89 I CB 1.509 39.533 38.000 0.040 0.000 1.237 89 I HN 0.431 nan 8.210 nan 0.000 0.421 90 F N 7.596 127.512 119.950 -0.056 0.000 2.335 90 F HA 0.791 5.325 4.527 0.011 0.000 0.365 90 F C 0.192 175.934 175.800 -0.098 0.000 1.122 90 F CA -0.260 57.694 58.000 -0.076 0.000 1.151 90 F CB 0.495 39.452 39.000 -0.071 0.000 1.282 90 F HN 0.502 nan 8.300 nan 0.000 0.513 91 G N 6.221 114.736 108.800 -0.474 0.000 2.340 91 G HA2 0.299 4.266 3.960 0.011 0.000 0.298 91 G HA3 0.299 4.266 3.960 0.011 0.000 0.298 91 G C -3.509 171.071 174.900 -0.532 0.000 1.498 91 G CA -1.050 43.744 45.100 -0.510 0.000 0.847 91 G HN 0.294 nan 8.290 nan 0.000 0.594 92 P HA 0.371 nan 4.420 nan 0.000 0.281 92 P C 0.553 177.622 177.300 -0.385 0.000 1.249 92 P CA -0.073 62.597 63.100 -0.717 0.000 0.810 92 P CB 1.638 32.687 31.700 -1.085 0.000 1.008 93 S N 1.031 116.552 115.700 -0.299 0.000 2.600 93 S HA 0.001 4.478 4.470 0.011 0.000 0.265 93 S C 1.511 176.013 174.600 -0.164 0.000 1.325 93 S CA -0.191 57.901 58.200 -0.180 0.000 1.002 93 S CB 0.405 63.527 63.200 -0.130 0.000 0.921 93 S HN 0.607 nan 8.310 nan 0.000 0.554 94 Q N 0.957 120.685 119.800 -0.120 0.000 2.077 94 Q HA -0.208 4.139 4.340 0.011 0.000 0.206 94 Q C 2.327 178.253 176.000 -0.123 0.000 0.989 94 Q CA 1.747 57.486 55.803 -0.108 0.000 0.853 94 Q CB -0.152 28.536 28.738 -0.083 0.000 0.907 94 Q HN 0.783 nan 8.270 nan 0.000 0.418 95 R N -0.368 120.059 120.500 -0.121 0.000 2.083 95 R HA -0.158 4.189 4.340 0.011 0.000 0.237 95 R C 2.314 178.533 176.300 -0.135 0.000 1.137 95 R CA 1.354 57.369 56.100 -0.142 0.000 0.951 95 R CB -0.429 29.808 30.300 -0.105 0.000 0.851 95 R HN 0.315 nan 8.270 nan 0.000 0.434 96 A N 1.065 123.829 122.820 -0.094 0.000 1.968 96 A HA 0.002 4.328 4.320 0.011 0.000 0.217 96 A C 2.287 179.888 177.584 0.029 0.000 1.169 96 A CA 1.345 53.373 52.037 -0.014 0.000 0.638 96 A CB -0.435 18.510 19.000 -0.092 0.000 0.812 96 A HN 0.387 nan 8.150 nan 0.000 0.446 97 A N -0.598 122.177 122.820 -0.075 0.000 2.121 97 A HA 0.033 4.360 4.320 0.011 0.000 0.218 97 A C 1.904 179.492 177.584 0.006 0.000 1.154 97 A CA 1.363 53.383 52.037 -0.029 0.000 0.679 97 A CB -0.508 18.441 19.000 -0.086 0.000 0.795 97 A HN 0.600 nan 8.150 nan 0.000 0.458 98 L N -0.600 120.586 121.223 -0.061 0.000 2.353 98 L HA -0.093 4.254 4.340 0.011 0.000 0.220 98 L C 1.923 178.869 176.870 0.126 0.000 1.133 98 L CA 1.354 56.126 54.840 -0.113 0.000 0.798 98 L CB -0.521 41.247 42.059 -0.485 0.000 0.922 98 L HN 0.398 nan 8.230 nan 0.000 0.445 99 I N -0.525 120.178 120.570 0.222 0.000 2.335 99 I HA -0.276 3.901 4.170 0.011 0.000 0.251 99 I C 2.342 178.556 176.117 0.163 0.000 1.129 99 I CA 1.744 63.188 61.300 0.240 0.000 1.402 99 I CB -0.215 37.792 38.000 0.012 0.000 1.069 99 I HN 0.549 nan 8.210 nan 0.000 0.424 100 E N -0.717 119.560 120.200 0.128 0.000 2.206 100 E HA 0.016 4.373 4.350 0.011 0.000 0.195 100 E C 2.280 178.921 176.600 0.068 0.000 0.935 100 E CA 0.624 57.080 56.400 0.095 0.000 0.875 100 E CB -0.354 29.395 29.700 0.082 0.000 0.841 100 E HN 0.458 nan 8.360 nan 0.000 0.477 101 G N 0.721 109.553 108.800 0.052 0.000 2.476 101 G HA2 -0.240 3.727 3.960 0.011 0.000 0.218 101 G HA3 -0.240 3.727 3.960 0.011 0.000 0.218 101 G C 0.885 175.804 174.900 0.032 0.000 1.164 101 G CA 1.029 46.144 45.100 0.024 0.000 0.768 101 G HN 0.280 nan 8.290 nan 0.000 0.560 102 S N -0.762 114.978 115.700 0.068 0.000 2.669 102 S HA 0.403 4.880 4.470 0.011 0.000 0.315 102 S C 0.937 175.595 174.600 0.098 0.000 1.106 102 S CA -0.458 57.790 58.200 0.079 0.000 1.107 102 S CB 1.449 64.701 63.200 0.087 0.000 0.990 102 S HN 0.337 nan 8.310 nan 0.000 0.471 103 K N 3.986 124.397 120.400 0.018 0.000 2.147 103 K HA -0.072 4.255 4.320 0.011 0.000 0.205 103 K C 1.964 178.479 176.600 -0.141 0.000 1.049 103 K CA 1.512 57.761 56.287 -0.065 0.000 0.936 103 K CB -0.346 32.084 32.500 -0.116 0.000 0.722 103 K HN 0.736 nan 8.250 nan 0.000 0.446 104 A N 0.789 123.561 122.820 -0.080 0.000 1.908 104 A HA -0.186 4.140 4.320 0.011 0.000 0.218 104 A C 1.971 179.558 177.584 0.004 0.000 1.181 104 A CA 1.460 53.458 52.037 -0.065 0.000 0.627 104 A CB -0.813 18.207 19.000 0.033 0.000 0.818 104 A HN 0.539 nan 8.150 nan 0.000 0.445 105 F N 1.079 120.992 119.950 -0.061 0.000 2.134 105 F HA -0.028 4.506 4.527 0.011 0.000 0.299 105 F C 2.477 178.257 175.800 -0.033 0.000 1.097 105 F CA 1.051 59.028 58.000 -0.038 0.000 1.264 105 F CB -0.620 38.361 39.000 -0.032 0.000 1.001 105 F HN 0.245 nan 8.300 nan 0.000 0.479 106 A N 0.788 123.511 122.820 -0.162 0.000 1.883 106 A HA -0.195 4.132 4.320 0.011 0.000 0.217 106 A C 2.283 179.745 177.584 -0.204 0.000 1.186 106 A CA 1.779 53.689 52.037 -0.212 0.000 0.624 106 A CB -0.634 18.378 19.000 0.022 0.000 0.822 106 A HN 0.310 nan 8.150 nan 0.000 0.444 107 K N -0.255 120.035 120.400 -0.183 0.000 2.057 107 K HA -0.161 4.166 4.320 0.011 0.000 0.207 107 K C 1.961 178.489 176.600 -0.120 0.000 1.049 107 K CA 1.507 57.707 56.287 -0.144 0.000 0.931 107 K CB -0.541 31.841 32.500 -0.197 0.000 0.714 107 K HN 0.800 nan 8.250 nan 0.000 0.440 108 E N 0.804 120.913 120.200 -0.151 0.000 2.049 108 E HA -0.225 4.132 4.350 0.011 0.000 0.198 108 E C 2.085 178.591 176.600 -0.157 0.000 1.007 108 E CA 1.185 57.510 56.400 -0.125 0.000 0.809 108 E CB -0.100 29.544 29.700 -0.093 0.000 0.749 108 E HN 0.083 nan 8.360 nan 0.000 0.450 109 L N 0.652 121.674 121.223 -0.336 0.000 1.994 109 L HA -0.185 4.162 4.340 0.011 0.000 0.208 109 L C 2.501 179.369 176.870 -0.004 0.000 1.071 109 L CA 1.921 56.626 54.840 -0.226 0.000 0.745 109 L CB -0.390 41.341 42.059 -0.546 0.000 0.892 109 L HN 0.280 nan 8.230 nan 0.000 0.431 110 M N -0.907 118.660 119.600 -0.055 0.000 2.149 110 M HA -0.254 4.233 4.480 0.011 0.000 0.261 110 M C 2.332 178.653 176.300 0.036 0.000 1.064 110 M CA 1.894 57.210 55.300 0.028 0.000 1.102 110 M CB -0.487 32.133 32.600 0.033 0.000 1.369 110 M HN 0.267 nan 8.290 nan 0.000 0.408 111 K N 0.992 121.393 120.400 0.001 0.000 2.031 111 K HA -0.178 4.149 4.320 0.011 0.000 0.205 111 K C 2.081 178.663 176.600 -0.030 0.000 1.049 111 K CA 1.353 57.636 56.287 -0.005 0.000 0.939 111 K CB -0.037 32.457 32.500 -0.009 0.000 0.717 111 K HN 0.135 nan 8.250 nan 0.000 0.438 112 K N -0.402 119.966 120.400 -0.053 0.000 2.097 112 K HA -0.169 4.158 4.320 0.011 0.000 0.206 112 K C 0.891 177.296 176.600 -0.325 0.000 1.049 112 K CA 1.498 57.675 56.287 -0.183 0.000 0.933 112 K CB -0.034 32.343 32.500 -0.205 0.000 0.717 112 K HN 0.228 nan 8.250 nan 0.000 0.442 113 Y N -0.029 120.239 120.300 -0.052 0.000 2.524 113 Y HA 0.247 4.803 4.550 0.011 0.000 0.266 113 Y C 0.869 176.751 175.900 -0.030 0.000 1.180 113 Y CA 0.153 58.228 58.100 -0.042 0.000 1.244 113 Y CB 0.870 39.296 38.460 -0.056 0.000 1.125 113 Y HN 0.281 nan 8.280 nan 0.000 0.524 114 G N 1.633 110.465 108.800 0.053 0.000 2.323 114 G HA2 -0.311 3.656 3.960 0.011 0.000 0.292 114 G HA3 -0.311 3.656 3.960 0.011 0.000 0.292 114 G C -0.085 174.846 174.900 0.051 0.000 1.040 114 G CA 0.102 45.225 45.100 0.038 0.000 0.942 114 G HN 0.419 nan 8.290 nan 0.000 0.506 115 I N 1.835 122.442 120.570 0.062 0.000 2.315 115 I HA 0.236 4.413 4.170 0.011 0.000 0.291 115 I C -1.418 174.716 176.117 0.028 0.000 1.006 115 I CA -2.387 58.945 61.300 0.053 0.000 1.265 115 I CB 1.383 39.428 38.000 0.076 0.000 1.387 115 I HN -0.020 nan 8.210 nan 0.000 0.475 116 P HA -0.023 nan 4.420 nan 0.000 0.258 116 P C -0.336 176.945 177.300 -0.032 0.000 1.187 116 P CA 0.506 63.604 63.100 -0.003 0.000 0.767 116 P CB 0.837 32.537 31.700 0.000 0.000 0.770 117 T N 1.495 116.032 114.554 -0.028 0.000 2.802 117 T HA 0.552 4.908 4.350 0.011 0.000 0.311 117 T C -1.189 173.498 174.700 -0.021 0.000 1.405 117 T CA -0.473 61.596 62.100 -0.051 0.000 1.016 117 T CB 1.094 69.928 68.868 -0.057 0.000 1.352 117 T HN 0.357 nan 8.240 nan 0.000 0.498 118 A N 2.422 125.227 122.820 -0.025 0.000 2.477 118 A HA 0.458 4.784 4.320 0.011 0.000 0.246 118 A C 0.188 177.811 177.584 0.066 0.000 1.078 118 A CA -0.174 51.871 52.037 0.013 0.000 0.770 118 A CB -0.150 18.855 19.000 0.008 0.000 1.011 118 A HN 0.815 nan 8.150 nan 0.000 0.494 119 D N 0.553 121.010 120.400 0.094 0.000 2.449 119 D HA 0.255 4.901 4.640 0.011 0.000 0.236 119 D C -0.046 176.383 176.300 0.214 0.000 1.149 119 D CA 1.339 55.431 54.000 0.154 0.000 0.878 119 D CB 0.456 41.359 40.800 0.172 0.000 1.198 119 D HN 0.764 nan 8.370 nan 0.000 0.446 120 H N -1.107 118.018 119.070 0.091 0.000 2.996 120 H HA 0.596 5.158 4.556 0.011 0.000 0.368 120 H C -1.880 173.411 175.328 -0.061 0.000 1.185 120 H CA -0.626 55.441 56.048 0.032 0.000 1.160 120 H CB 1.516 31.273 29.762 -0.008 0.000 1.820 120 H HN 0.430 nan 8.280 nan 0.000 0.547 121 A N 2.677 125.058 122.820 -0.731 0.000 2.583 121 A HA 0.694 5.021 4.320 0.011 0.000 0.298 121 A C -1.616 175.443 177.584 -0.876 0.000 1.055 121 A CA -0.104 51.471 52.037 -0.769 0.000 0.714 121 A CB 0.744 19.181 19.000 -0.939 0.000 1.277 121 A HN 1.051 nan 8.150 nan 0.000 0.406 122 A N 0.967 123.258 122.820 -0.882 0.000 2.337 122 A HA 0.999 5.325 4.320 0.011 0.000 0.331 122 A C -1.098 175.927 177.584 -0.933 0.000 1.137 122 A CA -0.426 51.236 52.037 -0.624 0.000 0.807 122 A CB 0.596 19.409 19.000 -0.312 0.000 1.250 122 A HN 1.189 nan 8.150 nan 0.000 0.468 123 F N -0.612 119.259 119.950 -0.132 0.000 2.619 123 F HA 0.469 5.002 4.527 0.011 0.000 0.308 123 F C 1.141 176.913 175.800 -0.047 0.000 1.097 123 F CA 0.061 58.003 58.000 -0.097 0.000 0.953 123 F CB 2.732 41.665 39.000 -0.111 0.000 1.287 123 F HN 0.600 nan 8.300 nan 0.000 0.446 124 T N -3.538 111.112 114.554 0.160 0.000 2.985 124 T HA 0.155 4.512 4.350 0.011 0.000 0.254 124 T C 0.410 175.185 174.700 0.124 0.000 1.021 124 T CA 0.155 62.315 62.100 0.101 0.000 0.957 124 T CB 0.260 69.154 68.868 0.044 0.000 1.047 124 T HN 0.425 nan 8.240 nan 0.000 0.511 125 S N 0.606 116.393 115.700 0.145 0.000 2.438 125 S HA 0.380 4.857 4.470 0.011 0.000 0.316 125 S C 0.613 175.251 174.600 0.063 0.000 1.084 125 S CA -0.863 57.402 58.200 0.108 0.000 1.107 125 S CB 0.802 64.050 63.200 0.080 0.000 0.981 125 S HN 0.312 nan 8.310 nan 0.000 0.466 126 Y N 4.868 125.171 120.300 0.006 0.000 2.128 126 Y HA -0.133 4.424 4.550 0.011 0.000 0.284 126 Y C 1.995 177.849 175.900 -0.078 0.000 1.154 126 Y CA 2.307 60.388 58.100 -0.032 0.000 1.149 126 Y CB -0.191 38.262 38.460 -0.013 0.000 0.976 126 Y HN 0.741 nan 8.280 nan 0.000 0.505 127 E N 0.632 120.706 120.200 -0.209 0.000 2.097 127 E HA -0.233 4.124 4.350 0.011 0.000 0.196 127 E C 2.037 178.437 176.600 -0.334 0.000 1.000 127 E CA 1.867 58.105 56.400 -0.270 0.000 0.804 127 E CB -0.293 29.369 29.700 -0.063 0.000 0.740 127 E HN 0.725 nan 8.360 nan 0.000 0.454 128 E N 0.454 120.487 120.200 -0.279 0.000 2.072 128 E HA -0.070 4.287 4.350 0.011 0.000 0.190 128 E C 2.087 178.205 176.600 -0.803 0.000 0.982 128 E CA 0.794 56.995 56.400 -0.332 0.000 0.803 128 E CB -0.093 29.558 29.700 -0.082 0.000 0.755 128 E HN 0.190 nan 8.360 nan 0.000 0.453 129 A N 2.205 124.438 122.820 -0.978 0.000 1.902 129 A HA -0.257 4.069 4.320 0.011 0.000 0.217 129 A C 2.110 179.297 177.584 -0.662 0.000 1.181 129 A CA 1.816 53.168 52.037 -1.142 0.000 0.623 129 A CB -0.442 18.227 19.000 -0.552 0.000 0.818 129 A HN 0.102 nan 8.150 nan 0.000 0.443 130 K N -0.259 119.724 120.400 -0.695 0.000 2.009 130 K HA -0.119 4.207 4.320 0.011 0.000 0.210 130 K C 2.171 178.589 176.600 -0.302 0.000 1.049 130 K CA 1.445 57.415 56.287 -0.528 0.000 0.929 130 K CB -0.427 31.654 32.500 -0.698 0.000 0.714 130 K HN 0.324 nan 8.250 nan 0.000 0.440 131 A N 0.350 123.000 122.820 -0.284 0.000 1.948 131 A HA -0.224 4.103 4.320 0.011 0.000 0.220 131 A C 2.112 179.629 177.584 -0.112 0.000 1.177 131 A CA 1.675 53.615 52.037 -0.161 0.000 0.636 131 A CB -0.959 17.967 19.000 -0.123 0.000 0.815 131 A HN 0.641 nan 8.150 nan 0.000 0.449 132 Y N 0.398 120.519 120.300 -0.298 0.000 2.163 132 Y HA -0.130 4.426 4.550 0.011 0.000 0.288 132 Y C 2.065 177.888 175.900 -0.128 0.000 1.136 132 Y CA 1.650 59.637 58.100 -0.189 0.000 1.147 132 Y CB -0.180 38.124 38.460 -0.259 0.000 0.987 132 Y HN 0.271 nan 8.280 nan 0.000 0.509 133 I N 0.151 120.686 120.570 -0.059 0.000 2.163 133 I HA -0.315 3.861 4.170 0.011 0.000 0.243 133 I C 2.011 178.056 176.117 -0.119 0.000 1.085 133 I CA 1.896 63.153 61.300 -0.072 0.000 1.347 133 I CB -0.542 37.431 38.000 -0.045 0.000 1.044 133 I HN 0.297 nan 8.210 nan 0.000 0.408 134 E N 0.278 120.409 120.200 -0.115 0.000 2.265 134 E HA -0.204 4.153 4.350 0.011 0.000 0.196 134 E C 2.102 178.636 176.600 -0.110 0.000 0.996 134 E CA 0.655 56.998 56.400 -0.094 0.000 0.832 134 E CB 0.045 29.697 29.700 -0.081 0.000 0.756 134 E HN 0.492 nan 8.360 nan 0.000 0.491 135 Q N -0.034 119.669 119.800 -0.162 0.000 2.302 135 Q HA 0.000 4.347 4.340 0.011 0.000 0.202 135 Q C 1.544 177.423 176.000 -0.201 0.000 0.936 135 Q CA 0.695 56.395 55.803 -0.172 0.000 0.886 135 Q CB 0.391 29.010 28.738 -0.198 0.000 0.986 135 Q HN 0.087 nan 8.270 nan 0.000 0.487 136 K N -0.072 120.173 120.400 -0.259 0.000 2.361 136 K HA 0.177 4.503 4.320 0.011 0.000 0.194 136 K C 0.842 177.381 176.600 -0.102 0.000 1.032 136 K CA 0.651 56.812 56.287 -0.210 0.000 1.048 136 K CB 0.497 32.819 32.500 -0.298 0.000 0.842 136 K HN 0.226 nan 8.250 nan 0.000 0.526 137 G N 1.263 110.012 108.800 -0.085 0.000 2.894 137 G HA2 -0.111 3.855 3.960 0.011 0.000 0.247 137 G HA3 -0.111 3.855 3.960 0.011 0.000 0.247 137 G C -0.479 174.407 174.900 -0.025 0.000 1.442 137 G CA -0.269 44.804 45.100 -0.046 0.000 0.897 137 G HN 0.488 nan 8.290 nan 0.000 0.550 138 A N 0.023 122.833 122.820 -0.016 0.000 2.387 138 A HA 0.969 5.295 4.320 0.011 0.000 0.303 138 A C -2.105 175.472 177.584 -0.011 0.000 1.145 138 A CA -0.770 51.258 52.037 -0.016 0.000 0.801 138 A CB 0.907 19.888 19.000 -0.031 0.000 1.342 138 A HN 0.899 nan 8.150 nan 0.000 0.440 139 P HA 0.480 nan 4.420 nan 0.000 0.268 139 P C -0.829 176.456 177.300 -0.026 0.000 1.208 139 P CA 0.236 63.258 63.100 -0.131 0.000 0.777 139 P CB 0.450 31.901 31.700 -0.414 0.000 0.875 140 I N -0.022 120.527 120.570 -0.034 0.000 2.908 140 I HA 0.281 4.458 4.170 0.011 0.000 0.300 140 I C -1.518 174.633 176.117 0.058 0.000 1.385 140 I CA -1.123 60.214 61.300 0.062 0.000 1.004 140 I CB 2.105 40.137 38.000 0.054 0.000 1.309 140 I HN -0.080 nan 8.210 nan 0.000 0.449 141 V N 6.662 126.643 119.914 0.113 0.000 2.394 141 V HA 0.467 4.594 4.120 0.011 0.000 0.282 141 V C -0.152 175.996 176.094 0.089 0.000 1.031 141 V CA -0.549 61.811 62.300 0.100 0.000 0.881 141 V CB 1.181 33.084 31.823 0.134 0.000 0.982 141 V HN 0.303 nan 8.190 nan 0.000 0.451 142 I N 4.753 125.364 120.570 0.069 0.000 2.378 142 I HA 0.526 4.703 4.170 0.011 0.000 0.291 142 I C -0.061 176.092 176.117 0.060 0.000 0.992 142 I CA -0.662 60.679 61.300 0.069 0.000 1.154 142 I CB 1.664 39.702 38.000 0.064 0.000 1.315 142 I HN 0.599 nan 8.210 nan 0.000 0.448 143 K N 4.825 125.260 120.400 0.058 0.000 2.450 143 K HA 0.725 5.052 4.320 0.011 0.000 0.257 143 K C -0.611 176.019 176.600 0.050 0.000 0.953 143 K CA -0.511 55.808 56.287 0.052 0.000 0.844 143 K CB 2.695 35.227 32.500 0.054 0.000 1.103 143 K HN 0.737 nan 8.250 nan 0.000 0.429 144 A N 3.071 125.920 122.820 0.048 0.000 2.303 144 A HA 0.455 4.782 4.320 0.011 0.000 0.317 144 A C -0.582 177.027 177.584 0.043 0.000 1.149 144 A CA -0.540 51.526 52.037 0.048 0.000 0.822 144 A CB 0.592 19.620 19.000 0.047 0.000 1.131 144 A HN 0.629 nan 8.150 nan 0.000 0.493 153 V N 2.399 122.334 119.914 0.035 0.000 2.394 153 V HA 0.700 4.827 4.120 0.011 0.000 0.282 153 V C 0.085 176.200 176.094 0.035 0.000 1.031 153 V CA 0.131 62.455 62.300 0.039 0.000 0.881 153 V CB 1.254 33.102 31.823 0.043 0.000 0.982 153 V HN 0.441 nan 8.190 nan 0.000 0.451 154 T N 3.141 117.715 114.554 0.034 0.000 2.848 154 T HA 0.561 4.918 4.350 0.011 0.000 0.285 154 T C -0.801 173.908 174.700 0.014 0.000 0.995 154 T CA -0.555 61.558 62.100 0.022 0.000 0.970 154 T CB 1.644 70.523 68.868 0.017 0.000 0.976 154 T HN 0.269 nan 8.240 nan 0.000 0.441 155 V N 4.466 124.375 119.914 -0.008 0.000 2.284 155 V HA 0.570 4.696 4.120 0.011 0.000 0.260 155 V C 1.111 177.150 176.094 -0.092 0.000 1.084 155 V CA -0.746 61.520 62.300 -0.055 0.000 0.894 155 V CB -0.310 31.459 31.823 -0.090 0.000 1.119 155 V HN 1.156 nan 8.190 nan 0.000 0.484 156 A N 4.306 127.089 122.820 -0.062 0.000 2.491 156 A HA 0.271 4.598 4.320 0.011 0.000 0.261 156 A C 1.202 178.727 177.584 -0.098 0.000 1.101 156 A CA -0.194 51.809 52.037 -0.056 0.000 0.772 156 A CB 0.332 19.321 19.000 -0.019 0.000 1.043 156 A HN 0.713 nan 8.150 nan 0.000 0.501 157 Q N 0.957 120.702 119.800 -0.092 0.000 2.311 157 Q HA 0.000 4.347 4.340 0.011 0.000 0.203 157 Q C 0.848 176.808 176.000 -0.066 0.000 0.954 157 Q CA 1.540 57.282 55.803 -0.103 0.000 0.885 157 Q CB -0.112 28.577 28.738 -0.083 0.000 0.963 157 Q HN 0.950 nan 8.270 nan 0.000 0.471 158 T N -4.216 110.312 114.554 -0.043 0.000 2.916 158 T HA 0.460 4.816 4.350 0.011 0.000 0.292 158 T C 1.177 175.866 174.700 -0.019 0.000 1.055 158 T CA -0.716 61.367 62.100 -0.028 0.000 1.009 158 T CB 1.640 70.496 68.868 -0.019 0.000 1.118 158 T HN -0.231 nan 8.240 nan 0.000 0.497 159 V N 1.188 121.093 119.914 -0.015 0.000 2.407 159 V HA -0.115 4.012 4.120 0.011 0.000 0.248 159 V C 2.619 178.715 176.094 0.003 0.000 1.055 159 V CA 2.012 64.306 62.300 -0.010 0.000 1.049 159 V CB -1.035 30.779 31.823 -0.016 0.000 0.662 159 V HN 0.912 nan 8.190 nan 0.000 0.455 160 E N 0.324 120.526 120.200 0.003 0.000 2.038 160 E HA -0.228 4.128 4.350 0.011 0.000 0.195 160 E C 2.226 178.836 176.600 0.017 0.000 1.000 160 E CA 1.658 58.065 56.400 0.012 0.000 0.803 160 E CB -0.282 29.421 29.700 0.005 0.000 0.750 160 E HN 0.658 nan 8.360 nan 0.000 0.448 161 E N 0.134 120.337 120.200 0.006 0.000 2.085 161 E HA -0.223 4.134 4.350 0.011 0.000 0.194 161 E C 2.052 178.664 176.600 0.019 0.000 0.994 161 E CA 0.961 57.365 56.400 0.007 0.000 0.801 161 E CB -0.204 29.492 29.700 -0.006 0.000 0.743 161 E HN 0.290 nan 8.360 nan 0.000 0.453 162 A N 1.210 124.041 122.820 0.018 0.000 1.883 162 A HA -0.209 4.118 4.320 0.011 0.000 0.217 162 A C 2.196 179.819 177.584 0.064 0.000 1.186 162 A CA 1.289 53.346 52.037 0.033 0.000 0.624 162 A CB -0.735 18.279 19.000 0.023 0.000 0.822 162 A HN 0.153 nan 8.150 nan 0.000 0.444 163 L N -0.997 120.271 121.223 0.075 0.000 2.046 163 L HA -0.195 4.152 4.340 0.011 0.000 0.208 163 L C 3.123 180.083 176.870 0.149 0.000 1.077 163 L CA 1.072 56.004 54.840 0.155 0.000 0.747 163 L CB -0.689 41.465 42.059 0.157 0.000 0.896 163 L HN 0.457 nan 8.230 nan 0.000 0.432 164 A N 0.208 123.068 122.820 0.068 0.000 1.902 164 A HA -0.174 4.153 4.320 0.011 0.000 0.217 164 A C 2.533 180.134 177.584 0.029 0.000 1.181 164 A CA 1.834 53.885 52.037 0.024 0.000 0.623 164 A CB -0.689 18.317 19.000 0.009 0.000 0.818 164 A HN 0.403 nan 8.150 nan 0.000 0.443 165 A N -0.331 122.516 122.820 0.044 0.000 1.930 165 A HA 0.222 4.549 4.320 0.011 0.000 0.217 165 A C 2.477 180.104 177.584 0.071 0.000 1.175 165 A CA 1.909 53.973 52.037 0.045 0.000 0.627 165 A CB -0.914 18.110 19.000 0.041 0.000 0.815 165 A HN 1.012 nan 8.150 nan 0.000 0.443 166 A N -0.089 122.798 122.820 0.113 0.000 1.902 166 A HA -0.135 4.192 4.320 0.011 0.000 0.217 166 A C 2.074 179.769 177.584 0.185 0.000 1.181 166 A CA 2.261 54.394 52.037 0.160 0.000 0.623 166 A CB -0.417 18.698 19.000 0.191 0.000 0.818 166 A HN 0.450 nan 8.150 nan 0.000 0.443 167 K N 0.144 120.627 120.400 0.138 0.000 2.009 167 K HA -0.039 4.287 4.320 0.011 0.000 0.210 167 K C 2.055 178.638 176.600 -0.029 0.000 1.049 167 K CA 1.745 57.986 56.287 -0.078 0.000 0.929 167 K CB -0.604 31.699 32.500 -0.327 0.000 0.714 167 K HN 0.323 nan 8.250 nan 0.000 0.440 168 A N 0.463 123.276 122.820 -0.011 0.000 1.940 168 A HA -0.117 4.210 4.320 0.011 0.000 0.219 168 A C 2.347 179.948 177.584 0.028 0.000 1.176 168 A CA 2.159 54.197 52.037 0.000 0.000 0.631 168 A CB -1.082 17.921 19.000 0.004 0.000 0.814 168 A HN 0.455 nan 8.150 nan 0.000 0.446 169 A N -0.386 122.464 122.820 0.050 0.000 1.902 169 A HA -0.030 4.296 4.320 0.011 0.000 0.217 169 A C 2.151 179.780 177.584 0.074 0.000 1.181 169 A CA 1.536 53.611 52.037 0.063 0.000 0.623 169 A CB -0.519 18.526 19.000 0.075 0.000 0.818 169 A HN 0.482 nan 8.150 nan 0.000 0.443 170 L N -0.920 120.355 121.223 0.087 0.000 2.179 170 L HA -0.071 4.276 4.340 0.011 0.000 0.208 170 L C 2.376 179.297 176.870 0.085 0.000 1.096 170 L CA 0.578 55.479 54.840 0.101 0.000 0.779 170 L CB -0.295 41.844 42.059 0.133 0.000 0.922 170 L HN 0.232 nan 8.230 nan 0.000 0.443 171 V N -0.560 119.382 119.914 0.046 0.000 2.535 171 V HA -0.153 3.974 4.120 0.011 0.000 0.246 171 V C 1.459 177.573 176.094 0.033 0.000 1.045 171 V CA 1.585 63.901 62.300 0.027 0.000 1.058 171 V CB -0.215 31.599 31.823 -0.015 0.000 0.689 171 V HN 0.421 nan 8.190 nan 0.000 0.461 172 D N -0.188 120.233 120.400 0.034 0.000 2.417 172 D HA 0.163 4.809 4.640 0.011 0.000 0.207 172 D C 1.159 177.490 176.300 0.052 0.000 1.075 172 D CA 0.544 54.564 54.000 0.034 0.000 0.851 172 D CB 0.297 41.109 40.800 0.020 0.000 0.976 172 D HN 0.417 nan 8.370 nan 0.000 0.505 173 G N 1.427 110.267 108.800 0.066 0.000 2.667 173 G HA2 0.165 4.131 3.960 0.011 0.000 0.250 173 G HA3 0.165 4.131 3.960 0.011 0.000 0.250 173 G C 0.320 175.278 174.900 0.096 0.000 1.212 173 G CA -0.443 44.700 45.100 0.071 0.000 0.874 173 G HN 0.125 nan 8.290 nan 0.000 0.561 174 Q N -1.248 118.602 119.800 0.084 0.000 2.386 174 Q HA 0.135 4.482 4.340 0.011 0.000 0.282 174 Q C -1.014 175.078 176.000 0.154 0.000 1.050 174 Q CA -0.183 55.683 55.803 0.105 0.000 0.918 174 Q CB 0.639 29.417 28.738 0.067 0.000 1.266 174 Q HN 0.273 nan 8.270 nan 0.000 0.423 175 F N 2.583 122.543 119.950 0.016 0.000 2.334 175 F HA 0.477 5.011 4.527 0.011 0.000 0.365 175 F C 0.433 176.242 175.800 0.015 0.000 1.124 175 F CA -0.449 57.560 58.000 0.016 0.000 1.166 175 F CB 0.263 39.271 39.000 0.013 0.000 1.355 175 F HN 0.762 nan 8.300 nan 0.000 0.532 176 G N 2.373 110.984 108.800 -0.315 0.000 2.621 176 G HA2 0.218 4.185 3.960 0.011 0.000 0.271 176 G HA3 0.218 4.185 3.960 0.011 0.000 0.271 176 G C 0.822 175.480 174.900 -0.403 0.000 1.236 176 G CA 0.060 45.008 45.100 -0.255 0.000 0.958 176 G HN 0.637 nan 8.290 nan 0.000 0.512 177 T N -3.094 111.331 114.554 -0.215 0.000 3.007 177 T HA 0.107 4.464 4.350 0.011 0.000 0.270 177 T C 1.632 176.206 174.700 -0.209 0.000 1.107 177 T CA 1.408 63.404 62.100 -0.173 0.000 1.118 177 T CB 0.055 68.874 68.868 -0.081 0.000 0.889 177 T HN 0.744 nan 8.240 nan 0.000 0.506 178 A N 0.394 123.070 122.820 -0.239 0.000 2.535 178 A HA 0.727 5.053 4.320 0.011 0.000 0.273 178 A C 1.220 178.638 177.584 -0.278 0.000 1.267 178 A CA 0.094 52.016 52.037 -0.192 0.000 0.940 178 A CB -0.577 18.353 19.000 -0.117 0.000 1.101 178 A HN 1.211 nan 8.150 nan 0.000 0.521 179 G N -0.021 108.423 108.800 -0.592 0.000 2.698 179 G HA2 0.069 4.036 3.960 0.011 0.000 0.225 179 G HA3 0.069 4.036 3.960 0.011 0.000 0.225 179 G C 0.135 174.795 174.900 -0.400 0.000 1.345 179 G CA -0.219 44.415 45.100 -0.777 0.000 0.871 179 G HN 1.663 nan 8.290 nan 0.000 0.540 180 S N -0.668 114.973 115.700 -0.097 0.000 2.592 180 S HA 0.648 5.125 4.470 0.011 0.000 0.271 180 S C 0.002 174.614 174.600 0.021 0.000 1.326 180 S CA 0.755 58.972 58.200 0.028 0.000 1.024 180 S CB 1.973 65.261 63.200 0.147 0.000 0.921 180 S HN 1.185 nan 8.310 nan 0.000 0.527 181 Q N 0.370 120.186 119.800 0.027 0.000 2.456 181 Q HA 0.716 5.063 4.340 0.011 0.000 0.283 181 Q C -2.105 173.928 176.000 0.054 0.000 1.084 181 Q CA -0.987 54.836 55.803 0.033 0.000 0.801 181 Q CB 2.287 31.021 28.738 -0.006 0.000 1.434 181 Q HN 0.702 nan 8.270 nan 0.000 0.419 182 V N 2.421 122.379 119.914 0.073 0.000 2.760 182 V HA 0.605 4.731 4.120 0.011 0.000 0.309 182 V C -1.476 174.650 176.094 0.053 0.000 1.077 182 V CA -0.473 61.876 62.300 0.082 0.000 0.910 182 V CB 2.208 34.105 31.823 0.123 0.000 1.008 182 V HN 0.652 nan 8.190 nan 0.000 0.424 183 V N 7.495 127.419 119.914 0.016 0.000 2.459 183 V HA 0.562 4.689 4.120 0.011 0.000 0.295 183 V C -0.157 175.926 176.094 -0.019 0.000 1.029 183 V CA -0.479 61.777 62.300 -0.074 0.000 0.874 183 V CB 1.717 33.498 31.823 -0.070 0.000 0.985 183 V HN 0.683 nan 8.190 nan 0.000 0.438 184 I N 4.526 125.067 120.570 -0.048 0.000 2.382 184 I HA 0.503 4.680 4.170 0.011 0.000 0.286 184 I C -0.150 176.010 176.117 0.071 0.000 1.002 184 I CA -0.371 60.981 61.300 0.086 0.000 1.135 184 I CB 1.700 39.854 38.000 0.257 0.000 1.288 184 I HN 0.657 nan 8.210 nan 0.000 0.448 185 E N 4.778 125.047 120.200 0.114 0.000 2.256 185 E HA 0.307 4.663 4.350 0.011 0.000 0.267 185 E C -0.855 175.841 176.600 0.160 0.000 0.892 185 E CA -0.860 55.624 56.400 0.141 0.000 0.775 185 E CB 2.716 32.502 29.700 0.143 0.000 1.207 185 E HN 0.490 nan 8.360 nan 0.000 0.420 186 E N 1.796 122.085 120.200 0.149 0.000 2.376 186 E HA -0.033 4.324 4.350 0.011 0.000 0.266 186 E C -1.262 175.420 176.600 0.137 0.000 1.009 186 E CA -0.162 56.316 56.400 0.129 0.000 0.902 186 E CB 0.509 30.261 29.700 0.087 0.000 0.972 186 E HN 0.394 nan 8.360 nan 0.000 0.439 187 Y N 5.673 125.993 120.300 0.032 0.000 2.393 187 Y HA 0.314 4.868 4.550 0.007 0.000 0.338 187 Y C -1.137 174.773 175.900 0.017 0.000 1.029 187 Y CA -0.339 57.775 58.100 0.024 0.000 1.239 187 Y CB 0.353 38.826 38.460 0.021 0.000 1.170 187 Y HN 0.401 nan 8.280 nan 0.000 0.515 188 L N 6.189 127.089 121.223 -0.539 0.000 2.342 188 L HA 0.546 4.892 4.340 0.011 0.000 0.271 188 L C -0.639 175.851 176.870 -0.632 0.000 1.008 188 L CA -0.911 53.658 54.840 -0.451 0.000 0.818 188 L CB 2.199 44.128 42.059 -0.217 0.000 1.296 188 L HN 0.583 nan 8.230 nan 0.000 0.427 189 E N 0.558 120.521 120.200 -0.395 0.000 2.227 189 E HA 0.792 5.149 4.350 0.011 0.000 0.268 189 E C -0.328 176.199 176.600 -0.122 0.000 0.907 189 E CA -0.559 55.682 56.400 -0.265 0.000 0.786 189 E CB 2.615 32.218 29.700 -0.162 0.000 1.191 189 E HN 0.779 nan 8.360 nan 0.000 0.411 190 G N 1.527 110.284 108.800 -0.072 0.000 2.350 190 G HA2 0.048 4.015 3.960 0.011 0.000 0.282 190 G HA3 0.048 4.015 3.960 0.011 0.000 0.282 190 G C -1.580 173.320 174.900 0.001 0.000 1.314 190 G CA -0.981 44.105 45.100 -0.024 0.000 0.915 190 G HN 0.421 nan 8.290 nan 0.000 0.499 191 E N 0.625 120.845 120.200 0.033 0.000 2.146 191 E HA 0.525 4.881 4.350 0.011 0.000 0.282 191 E C 0.055 176.734 176.600 0.132 0.000 0.989 191 E CA -0.315 56.119 56.400 0.056 0.000 0.799 191 E CB 0.767 30.487 29.700 0.033 0.000 1.088 191 E HN 0.399 nan 8.360 nan 0.000 0.397 192 E N 3.435 123.685 120.200 0.083 0.000 2.343 192 E HA 0.383 4.739 4.350 0.011 0.000 0.269 192 E C -0.615 176.097 176.600 0.187 0.000 1.047 192 E CA -0.302 56.144 56.400 0.077 0.000 0.874 192 E CB 0.684 30.373 29.700 -0.018 0.000 1.033 192 E HN 0.463 nan 8.360 nan 0.000 0.409 193 F N -1.839 118.067 119.950 -0.073 0.000 2.678 193 F HA 0.479 5.012 4.527 0.009 0.000 0.308 193 F C -1.065 174.728 175.800 -0.012 0.000 1.118 193 F CA -1.079 56.870 58.000 -0.086 0.000 0.959 193 F CB 1.250 40.180 39.000 -0.116 0.000 1.305 193 F HN 0.065 nan 8.300 nan 0.000 0.443 194 S N 2.950 118.701 115.700 0.085 0.000 2.422 194 S HA 0.511 4.988 4.470 0.011 0.000 0.308 194 S C -1.486 173.223 174.600 0.182 0.000 1.097 194 S CA -0.370 57.899 58.200 0.115 0.000 1.099 194 S CB 0.749 63.967 63.200 0.030 0.000 0.976 194 S HN 0.516 nan 8.310 nan 0.000 0.471 195 F N 4.841 124.805 119.950 0.024 0.000 2.325 195 F HA 0.537 5.072 4.527 0.013 0.000 0.369 195 F C -0.387 175.445 175.800 0.054 0.000 1.095 195 F CA -1.645 56.388 58.000 0.054 0.000 1.082 195 F CB 0.209 39.252 39.000 0.072 0.000 1.289 195 F HN 0.456 nan 8.300 nan 0.000 0.462 196 M N 4.303 124.118 119.600 0.359 0.000 2.444 196 M HA 0.763 5.250 4.480 0.011 0.000 0.319 196 M C -0.499 175.820 176.300 0.031 0.000 1.183 196 M CA -0.707 54.662 55.300 0.115 0.000 1.032 196 M CB 1.922 34.537 32.600 0.024 0.000 1.569 196 M HN 0.592 nan 8.290 nan 0.000 0.468 197 A N 1.487 124.255 122.820 -0.087 0.000 2.577 197 A HA 0.728 5.055 4.320 0.011 0.000 0.297 197 A C -1.558 176.028 177.584 0.004 0.000 1.060 197 A CA -0.757 51.218 52.037 -0.103 0.000 0.697 197 A CB 0.878 19.791 19.000 -0.144 0.000 1.281 197 A HN 0.578 nan 8.150 nan 0.000 0.402 198 F N 0.851 120.941 119.950 0.234 0.000 2.429 198 F HA 0.550 5.084 4.527 0.012 0.000 0.348 198 F C 0.534 176.543 175.800 0.348 0.000 1.109 198 F CA -0.382 57.797 58.000 0.299 0.000 1.232 198 F CB 1.331 40.492 39.000 0.269 0.000 1.157 198 F HN 0.289 nan 8.300 nan 0.000 0.564 199 V N 2.607 122.828 119.914 0.512 0.000 2.841 199 V HA 0.455 4.582 4.120 0.011 0.000 0.310 199 V C -0.952 175.372 176.094 0.384 0.000 1.090 199 V CA -0.941 61.582 62.300 0.373 0.000 0.930 199 V CB 2.309 34.216 31.823 0.141 0.000 1.014 199 V HN 0.724 nan 8.190 nan 0.000 0.425 200 N N 2.281 121.171 118.700 0.316 0.000 2.594 200 N HA 0.520 5.267 4.740 0.011 0.000 0.280 200 N C 0.230 175.835 175.510 0.158 0.000 1.156 200 N CA 0.861 54.055 53.050 0.240 0.000 0.831 200 N CB 1.680 40.325 38.487 0.265 0.000 1.379 200 N HN 1.126 nan 8.380 nan 0.000 0.536 201 G N 3.297 112.170 108.800 0.123 0.000 2.565 201 G HA2 -0.332 3.635 3.960 0.011 0.000 0.295 201 G HA3 -0.332 3.635 3.960 0.011 0.000 0.295 201 G C 0.551 175.472 174.900 0.035 0.000 1.165 201 G CA 0.574 45.714 45.100 0.067 0.000 0.977 201 G HN 0.565 nan 8.290 nan 0.000 0.546 202 E N 1.075 121.283 120.200 0.013 0.000 2.442 202 E HA 0.097 4.454 4.350 0.011 0.000 0.195 202 E C 0.714 177.290 176.600 -0.041 0.000 1.030 202 E CA 0.109 56.495 56.400 -0.024 0.000 0.869 202 E CB 0.099 29.784 29.700 -0.026 0.000 0.857 202 E HN 0.351 nan 8.360 nan 0.000 0.505 203 K N 1.576 121.965 120.400 -0.019 0.000 2.312 203 K HA 0.240 4.566 4.320 0.011 0.000 0.287 203 K C -0.760 175.764 176.600 -0.128 0.000 1.062 203 K CA -0.155 56.063 56.287 -0.114 0.000 0.934 203 K CB 1.799 34.247 32.500 -0.088 0.000 1.027 203 K HN -0.154 nan 8.250 nan 0.000 0.478 204 V N 4.401 124.165 119.914 -0.250 0.000 2.555 204 V HA 0.299 4.426 4.120 0.011 0.000 0.302 204 V C -1.087 174.870 176.094 -0.229 0.000 1.038 204 V CA -0.880 61.340 62.300 -0.132 0.000 0.887 204 V CB 1.007 32.758 31.823 -0.119 0.000 0.991 204 V HN 0.598 nan 8.190 nan 0.000 0.434 205 Y N 5.481 125.849 120.300 0.113 0.000 2.646 205 Y HA 0.384 4.940 4.550 0.011 0.000 0.334 205 Y C -2.206 173.754 175.900 0.099 0.000 1.004 205 Y CA -2.680 55.515 58.100 0.159 0.000 1.301 205 Y CB 1.536 40.173 38.460 0.295 0.000 1.093 205 Y HN 0.457 nan 8.280 nan 0.000 0.530 206 P HA 0.017 nan 4.420 nan 0.000 0.265 206 P C -0.339 177.132 177.300 0.285 0.000 1.193 206 P CA 0.455 63.698 63.100 0.237 0.000 0.765 206 P CB 1.564 33.474 31.700 0.350 0.000 0.823 207 L N 1.844 123.209 121.223 0.236 0.000 2.365 207 L HA 0.591 4.937 4.340 0.011 0.000 0.267 207 L C 1.045 177.802 176.870 -0.188 0.000 1.033 207 L CA -1.400 53.532 54.840 0.154 0.000 0.802 207 L CB 1.071 43.183 42.059 0.089 0.000 1.267 207 L HN 0.362 nan 8.230 nan 0.000 0.457 208 A N 1.220 123.478 122.820 -0.937 0.000 2.498 208 A HA 0.278 4.605 4.320 0.011 0.000 0.239 208 A C 0.052 177.357 177.584 -0.465 0.000 1.068 208 A CA -0.213 51.246 52.037 -0.964 0.000 0.766 208 A CB -0.099 18.059 19.000 -1.404 0.000 1.003 208 A HN 0.472 nan 8.150 nan 0.000 0.497 209 I N 0.754 121.071 120.570 -0.421 0.000 2.720 209 I HA 0.387 4.564 4.170 0.011 0.000 0.287 209 I C 0.799 176.792 176.117 -0.207 0.000 1.090 209 I CA 0.442 61.565 61.300 -0.295 0.000 1.384 209 I CB 1.127 38.898 38.000 -0.383 0.000 1.420 209 I HN 0.788 nan 8.210 nan 0.000 0.575 210 A N 5.463 128.199 122.820 -0.140 0.000 2.566 210 A HA 0.593 4.920 4.320 0.011 0.000 0.292 210 A C -1.047 176.407 177.584 -0.217 0.000 1.112 210 A CA -0.585 51.333 52.037 -0.198 0.000 0.707 210 A CB 2.214 21.116 19.000 -0.164 0.000 1.302 210 A HN 0.685 nan 8.150 nan 0.000 0.409 211 Q N 0.886 120.419 119.800 -0.445 0.000 2.321 211 Q HA 0.433 4.780 4.340 0.011 0.000 0.270 211 Q C -1.472 174.340 176.000 -0.313 0.000 1.032 211 Q CA -0.606 54.957 55.803 -0.401 0.000 0.784 211 Q CB 1.722 30.125 28.738 -0.559 0.000 1.264 211 Q HN 0.797 nan 8.270 nan 0.000 0.448 212 D N 0.994 121.302 120.400 -0.154 0.000 2.387 212 D HA 0.222 4.869 4.640 0.011 0.000 0.251 212 D C -1.192 175.029 176.300 -0.132 0.000 1.141 212 D CA 0.057 54.050 54.000 -0.011 0.000 0.987 212 D CB 0.735 41.561 40.800 0.043 0.000 1.116 212 D HN 0.559 nan 8.370 nan 0.000 0.491 213 H N 0.447 119.546 119.070 0.047 0.000 2.716 213 H HA 0.261 4.821 4.556 0.006 0.000 0.260 213 H C 0.518 175.887 175.328 0.069 0.000 1.280 213 H CA -0.469 55.624 56.048 0.075 0.000 1.506 213 H CB 1.252 31.079 29.762 0.108 0.000 1.514 213 H HN 0.243 nan 8.280 nan 0.000 0.502 214 K N 0.988 121.451 120.400 0.106 0.000 2.026 214 K HA -0.010 4.317 4.320 0.011 0.000 0.208 214 K C 0.611 177.249 176.600 0.064 0.000 1.048 214 K CA 0.702 57.037 56.287 0.080 0.000 0.929 214 K CB 0.176 32.701 32.500 0.042 0.000 0.713 214 K HN 0.234 nan 8.250 nan 0.000 0.439 215 R N 0.614 121.150 120.500 0.059 0.000 2.679 215 R HA 0.052 4.399 4.340 0.011 0.000 0.268 215 R C 1.071 177.363 176.300 -0.013 0.000 1.044 215 R CA 0.235 56.342 56.100 0.011 0.000 1.105 215 R CB -0.012 30.311 30.300 0.040 0.000 0.989 215 R HN 0.204 nan 8.270 nan 0.000 0.447 216 A N 2.276 124.976 122.820 -0.199 0.000 2.014 216 A HA -0.039 4.288 4.320 0.011 0.000 0.218 216 A C -0.072 177.385 177.584 -0.212 0.000 1.163 216 A CA 1.138 52.993 52.037 -0.303 0.000 0.652 216 A CB -0.145 18.433 19.000 -0.705 0.000 0.808 216 A HN 0.580 nan 8.150 nan 0.000 0.449 217 Y N -0.560 119.856 120.300 0.193 0.000 2.630 217 Y HA 0.466 5.020 4.550 0.006 0.000 0.337 217 Y C -0.344 175.644 175.900 0.146 0.000 1.051 217 Y CA -2.663 55.540 58.100 0.171 0.000 1.121 217 Y CB 0.182 38.697 38.460 0.091 0.000 1.299 217 Y HN -0.023 nan 8.280 nan 0.000 0.498 218 D N 0.487 121.077 120.400 0.316 0.000 2.506 218 D HA 0.283 4.929 4.640 0.011 0.000 0.234 218 D C 0.996 177.396 176.300 0.168 0.000 1.143 218 D CA 1.871 55.990 54.000 0.198 0.000 0.871 218 D CB 0.385 41.263 40.800 0.131 0.000 1.190 218 D HN 0.863 nan 8.370 nan 0.000 0.459 219 G N 2.884 111.769 108.800 0.143 0.000 2.246 219 G HA2 -0.299 3.668 3.960 0.011 0.000 0.273 219 G HA3 -0.299 3.668 3.960 0.011 0.000 0.273 219 G C 0.089 175.067 174.900 0.130 0.000 1.055 219 G CA 0.298 45.469 45.100 0.118 0.000 0.851 219 G HN 0.957 nan 8.290 nan 0.000 0.500 220 D N -1.308 119.183 120.400 0.151 0.000 2.755 220 D HA -0.196 4.451 4.640 0.011 0.000 0.227 220 D C 0.026 176.399 176.300 0.121 0.000 1.211 220 D CA 1.696 55.776 54.000 0.133 0.000 0.663 220 D CB -0.847 40.018 40.800 0.107 0.000 0.983 220 D HN 0.598 nan 8.370 nan 0.000 0.407 221 E N 0.013 120.312 120.200 0.164 0.000 2.232 221 E HA 0.701 5.058 4.350 0.011 0.000 0.264 221 E C 1.286 177.994 176.600 0.181 0.000 0.973 221 E CA 0.111 56.626 56.400 0.192 0.000 0.849 221 E CB 1.597 31.445 29.700 0.247 0.000 1.198 221 E HN 0.621 nan 8.360 nan 0.000 0.407 222 G N 1.519 110.436 108.800 0.196 0.000 2.698 222 G HA2 -0.149 3.818 3.960 0.011 0.000 0.225 222 G HA3 -0.149 3.818 3.960 0.011 0.000 0.225 222 G C -2.618 172.255 174.900 -0.046 0.000 1.345 222 G CA -0.597 44.549 45.100 0.076 0.000 0.871 222 G HN 0.454 nan 8.290 nan 0.000 0.540 223 P HA 0.275 nan 4.420 nan 0.000 0.276 223 P C -0.325 176.912 177.300 -0.104 0.000 1.261 223 P CA -0.611 62.442 63.100 -0.078 0.000 0.800 223 P CB 0.615 32.269 31.700 -0.076 0.000 1.066 224 N N -0.324 118.338 118.700 -0.064 0.000 2.503 224 N HA 0.260 5.007 4.740 0.011 0.000 0.267 224 N C 0.493 175.954 175.510 -0.081 0.000 1.214 224 N CA 0.357 53.379 53.050 -0.047 0.000 0.959 224 N CB 0.620 39.098 38.487 -0.015 0.000 1.142 224 N HN 0.557 nan 8.380 nan 0.000 0.455 225 T N -3.961 110.575 114.554 -0.031 0.000 2.804 225 T HA 0.484 4.841 4.350 0.011 0.000 0.290 225 T C 1.049 175.811 174.700 0.102 0.000 1.099 225 T CA -0.668 61.427 62.100 -0.008 0.000 1.011 225 T CB 1.044 69.960 68.868 0.079 0.000 1.291 225 T HN 0.311 nan 8.240 nan 0.000 0.523 226 G N -0.926 108.001 108.800 0.211 0.000 2.679 226 G HA2 0.460 4.426 3.960 0.011 0.000 0.212 226 G HA3 0.460 4.426 3.960 0.011 0.000 0.212 226 G C 0.872 175.864 174.900 0.155 0.000 1.137 226 G CA 0.043 45.251 45.100 0.180 0.000 0.787 226 G HN 1.734 nan 8.290 nan 0.000 0.534 227 G N -0.524 108.373 108.800 0.162 0.000 3.162 227 G HA2 0.080 4.047 3.960 0.011 0.000 0.599 227 G HA3 0.080 4.047 3.960 0.011 0.000 0.599 227 G C 0.177 175.149 174.900 0.120 0.000 1.335 227 G CA -0.500 44.680 45.100 0.134 0.000 1.091 227 G HN -0.048 nan 8.290 nan 0.000 0.570 228 M N 0.941 120.621 119.600 0.134 0.000 2.495 228 M HA 0.336 4.823 4.480 0.011 0.000 0.237 228 M C 1.191 177.509 176.300 0.030 0.000 1.131 228 M CA 1.018 56.371 55.300 0.088 0.000 1.032 228 M CB -0.227 32.451 32.600 0.130 0.000 1.513 228 M HN 1.793 nan 8.290 nan 0.000 0.488 229 G N -0.263 108.573 108.800 0.059 0.000 2.339 229 G HA2 0.551 4.518 3.960 0.011 0.000 0.302 229 G HA3 0.551 4.518 3.960 0.011 0.000 0.302 229 G C -2.135 172.845 174.900 0.134 0.000 1.425 229 G CA -0.298 44.795 45.100 -0.011 0.000 0.899 229 G HN 0.427 nan 8.290 nan 0.000 0.619 230 A N -0.809 122.065 122.820 0.090 0.000 2.566 230 A HA 1.047 5.373 4.320 0.011 0.000 0.290 230 A C -1.403 176.271 177.584 0.151 0.000 1.071 230 A CA -0.013 52.109 52.037 0.141 0.000 0.658 230 A CB 1.178 20.191 19.000 0.022 0.000 1.285 230 A HN 2.473 nan 8.150 nan 0.000 0.427 231 Y N -1.862 118.500 120.300 0.103 0.000 2.638 231 Y HA 0.886 5.442 4.550 0.011 0.000 0.335 231 Y C -0.540 175.375 175.900 0.026 0.000 1.155 231 Y CA -0.614 57.518 58.100 0.054 0.000 1.046 231 Y CB 1.081 39.581 38.460 0.068 0.000 1.303 231 Y HN 1.507 nan 8.280 nan 0.000 0.460 232 S N 2.632 118.451 115.700 0.198 0.000 2.535 232 S HA 0.688 5.165 4.470 0.011 0.000 0.272 232 S C -3.174 171.491 174.600 0.108 0.000 1.149 232 S CA -1.271 56.971 58.200 0.071 0.000 0.888 232 S CB 2.050 65.231 63.200 -0.032 0.000 1.110 232 S HN 0.678 nan 8.310 nan 0.000 0.463 233 P HA 0.349 nan 4.420 nan 0.000 0.297 233 P C -0.884 176.475 177.300 0.098 0.000 1.303 233 P CA -0.428 62.664 63.100 -0.014 0.000 0.753 233 P CB 0.449 32.110 31.700 -0.066 0.000 1.281 234 V N 0.505 120.421 119.914 0.004 0.000 2.315 234 V HA 0.143 4.270 4.120 0.011 0.000 0.265 234 V C -1.613 174.469 176.094 -0.020 0.000 1.019 234 V CA -1.252 61.093 62.300 0.075 0.000 0.824 234 V CB 0.504 32.291 31.823 -0.061 0.000 1.072 234 V HN 0.408 nan 8.190 nan 0.000 0.448 235 P HA -0.255 nan 4.420 nan 0.000 0.216 235 P C 1.815 179.080 177.300 -0.058 0.000 1.154 235 P CA 1.344 64.422 63.100 -0.036 0.000 0.865 235 P CB 0.166 31.853 31.700 -0.021 0.000 0.789 236 Q N -0.981 118.797 119.800 -0.037 0.000 2.439 236 Q HA -0.098 4.249 4.340 0.011 0.000 0.211 236 Q C 0.410 176.342 176.000 -0.113 0.000 0.978 236 Q CA 1.072 56.843 55.803 -0.054 0.000 0.897 236 Q CB -0.601 28.126 28.738 -0.018 0.000 0.956 236 Q HN 0.230 nan 8.270 nan 0.000 0.483 237 I N 3.609 124.068 120.570 -0.184 0.000 2.297 237 I HA 0.094 4.271 4.170 0.011 0.000 0.291 237 I C 0.548 176.500 176.117 -0.274 0.000 1.033 237 I CA -0.614 60.491 61.300 -0.324 0.000 1.253 237 I CB 0.804 38.441 38.000 -0.604 0.000 1.396 237 I HN 0.106 nan 8.210 nan 0.000 0.476 238 S N 4.672 120.243 115.700 -0.215 0.000 2.576 238 S HA 0.071 4.548 4.470 0.011 0.000 0.272 238 S C 0.855 175.347 174.600 -0.179 0.000 1.352 238 S CA -0.436 57.669 58.200 -0.158 0.000 1.021 238 S CB 1.066 64.200 63.200 -0.109 0.000 0.887 238 S HN 0.544 nan 8.310 nan 0.000 0.542 239 D N 1.372 121.694 120.400 -0.129 0.000 2.219 239 D HA -0.057 4.590 4.640 0.011 0.000 0.205 239 D C 1.586 177.835 176.300 -0.085 0.000 0.970 239 D CA 1.173 55.103 54.000 -0.116 0.000 0.851 239 D CB -0.164 40.591 40.800 -0.076 0.000 0.943 239 D HN 0.690 nan 8.370 nan 0.000 0.488 240 E N 0.380 120.538 120.200 -0.070 0.000 2.072 240 E HA -0.116 4.241 4.350 0.011 0.000 0.191 240 E C 1.863 178.440 176.600 -0.037 0.000 0.985 240 E CA 0.504 56.880 56.400 -0.040 0.000 0.801 240 E CB -0.201 29.480 29.700 -0.032 0.000 0.750 240 E HN 0.109 nan 8.360 nan 0.000 0.452 241 M N 0.137 119.690 119.600 -0.079 0.000 2.117 241 M HA -0.098 4.388 4.480 0.011 0.000 0.262 241 M C 2.033 178.302 176.300 -0.051 0.000 1.065 241 M CA 1.444 56.699 55.300 -0.074 0.000 1.114 241 M CB -0.247 32.247 32.600 -0.177 0.000 1.361 241 M HN 0.163 nan 8.290 nan 0.000 0.408 242 M N -0.327 119.176 119.600 -0.162 0.000 2.080 242 M HA -0.232 4.255 4.480 0.011 0.000 0.260 242 M C 1.538 177.891 176.300 0.088 0.000 1.068 242 M CA 2.314 57.524 55.300 -0.151 0.000 1.109 242 M CB -1.217 31.200 32.600 -0.305 0.000 1.342 242 M HN 0.365 nan 8.290 nan 0.000 0.405 243 D N -0.060 120.369 120.400 0.049 0.000 2.178 243 D HA -0.022 4.624 4.640 0.011 0.000 0.202 243 D C 1.884 178.253 176.300 0.114 0.000 0.974 243 D CA 1.541 55.598 54.000 0.095 0.000 0.841 243 D CB 0.084 40.910 40.800 0.044 0.000 0.953 243 D HN 0.456 nan 8.370 nan 0.000 0.478 244 A N 0.460 123.338 122.820 0.096 0.000 1.873 244 A HA 0.028 4.355 4.320 0.011 0.000 0.215 244 A C 2.351 180.018 177.584 0.138 0.000 1.186 244 A CA 1.998 54.091 52.037 0.093 0.000 0.616 244 A CB -1.055 17.989 19.000 0.073 0.000 0.823 244 A HN 0.285 nan 8.150 nan 0.000 0.442 245 A N -0.385 122.574 122.820 0.233 0.000 1.908 245 A HA -0.083 4.244 4.320 0.011 0.000 0.218 245 A C 2.156 179.865 177.584 0.208 0.000 1.181 245 A CA 1.842 54.058 52.037 0.299 0.000 0.627 245 A CB -0.682 18.685 19.000 0.612 0.000 0.818 245 A HN 0.771 nan 8.150 nan 0.000 0.445 246 L N -0.454 120.942 121.223 0.289 0.000 2.046 246 L HA -0.123 4.224 4.340 0.011 0.000 0.208 246 L C 1.940 178.821 176.870 0.019 0.000 1.077 246 L CA 2.386 57.278 54.840 0.087 0.000 0.747 246 L CB -0.463 41.716 42.059 0.201 0.000 0.896 246 L HN 0.356 nan 8.230 nan 0.000 0.432 247 E N -0.635 119.597 120.200 0.053 0.000 2.318 247 E HA 0.138 4.495 4.350 0.011 0.000 0.193 247 E C 1.926 178.538 176.600 0.021 0.000 0.998 247 E CA 0.910 57.325 56.400 0.025 0.000 0.859 247 E CB 0.037 29.756 29.700 0.031 0.000 0.812 247 E HN 0.605 nan 8.360 nan 0.000 0.492 248 A N -0.145 122.696 122.820 0.035 0.000 2.197 248 A HA 0.266 4.593 4.320 0.011 0.000 0.210 248 A C 1.853 179.454 177.584 0.029 0.000 1.180 248 A CA 0.110 52.166 52.037 0.032 0.000 0.846 248 A CB 0.240 19.264 19.000 0.039 0.000 0.884 248 A HN 0.078 nan 8.150 nan 0.000 0.487 249 I N -1.563 119.022 120.570 0.025 0.000 3.632 249 I HA 0.101 4.278 4.170 0.011 0.000 0.246 249 I C 1.991 178.117 176.117 0.016 0.000 1.125 249 I CA 0.106 61.427 61.300 0.035 0.000 1.519 249 I CB -0.335 37.675 38.000 0.017 0.000 1.555 249 I HN 0.116 nan 8.210 nan 0.000 0.452 250 L N 0.834 122.019 121.223 -0.065 0.000 1.970 250 L HA -0.228 4.119 4.340 0.011 0.000 0.212 250 L C 2.783 179.565 176.870 -0.147 0.000 1.071 250 L CA 1.780 56.530 54.840 -0.150 0.000 0.751 250 L CB -0.614 41.245 42.059 -0.334 0.000 0.889 250 L HN 0.234 nan 8.230 nan 0.000 0.432 251 R N -0.313 120.118 120.500 -0.114 0.000 2.073 251 R HA -0.136 4.211 4.340 0.011 0.000 0.234 251 R C -0.285 175.955 176.300 -0.099 0.000 1.134 251 R CA 1.584 57.623 56.100 -0.101 0.000 0.952 251 R CB -0.949 29.309 30.300 -0.069 0.000 0.850 251 R HN 0.273 nan 8.270 nan 0.000 0.433 252 P HA -0.041 nan 4.420 nan 0.000 0.219 252 P C 0.594 177.799 177.300 -0.158 0.000 1.150 252 P CA 1.491 64.545 63.100 -0.077 0.000 0.814 252 P CB 0.069 31.759 31.700 -0.017 0.000 0.787 253 A N 0.219 122.939 122.820 -0.167 0.000 1.873 253 A HA -0.086 4.241 4.320 0.011 0.000 0.215 253 A C 2.304 179.679 177.584 -0.350 0.000 1.186 253 A CA 1.991 53.849 52.037 -0.297 0.000 0.616 253 A CB -1.598 17.179 19.000 -0.371 0.000 0.823 253 A HN 0.177 nan 8.150 nan 0.000 0.442 254 A N -0.040 122.609 122.820 -0.285 0.000 1.902 254 A HA -0.173 4.153 4.320 0.011 0.000 0.217 254 A C 2.107 179.581 177.584 -0.184 0.000 1.181 254 A CA 1.848 53.746 52.037 -0.232 0.000 0.623 254 A CB -0.443 18.455 19.000 -0.170 0.000 0.818 254 A HN 0.551 nan 8.150 nan 0.000 0.443 255 K N -0.291 120.000 120.400 -0.181 0.000 2.097 255 K HA -0.006 4.321 4.320 0.011 0.000 0.205 255 K C 2.309 178.742 176.600 -0.278 0.000 1.050 255 K CA 0.976 57.165 56.287 -0.163 0.000 0.938 255 K CB -0.304 32.128 32.500 -0.113 0.000 0.718 255 K HN 0.445 nan 8.250 nan 0.000 0.442 256 A N 1.717 124.254 122.820 -0.472 0.000 1.858 256 A HA -0.139 4.187 4.320 0.011 0.000 0.216 256 A C 2.155 179.418 177.584 -0.536 0.000 1.190 256 A CA 1.221 52.688 52.037 -0.951 0.000 0.617 256 A CB -0.772 17.553 19.000 -1.125 0.000 0.827 256 A HN 0.147 nan 8.150 nan 0.000 0.443 257 L N -0.702 120.324 121.223 -0.328 0.000 2.043 257 L HA -0.274 4.073 4.340 0.011 0.000 0.212 257 L C 3.109 179.937 176.870 -0.070 0.000 1.075 257 L CA 1.244 56.005 54.840 -0.131 0.000 0.752 257 L CB -0.559 41.457 42.059 -0.072 0.000 0.891 257 L HN 0.483 nan 8.230 nan 0.000 0.432 258 A N -0.166 122.602 122.820 -0.087 0.000 1.877 258 A HA -0.155 4.171 4.320 0.011 0.000 0.216 258 A C 2.503 180.069 177.584 -0.029 0.000 1.186 258 A CA 1.649 53.662 52.037 -0.039 0.000 0.620 258 A CB -0.739 18.239 19.000 -0.036 0.000 0.822 258 A HN 0.407 nan 8.150 nan 0.000 0.443 259 A N -0.673 122.111 122.820 -0.059 0.000 2.019 259 A HA -0.098 4.228 4.320 0.011 0.000 0.219 259 A C 1.635 179.254 177.584 0.059 0.000 1.164 259 A CA 1.518 53.562 52.037 0.012 0.000 0.644 259 A CB -0.272 18.759 19.000 0.052 0.000 0.805 259 A HN 0.415 nan 8.150 nan 0.000 0.449 260 E N -0.916 119.307 120.200 0.039 0.000 2.445 260 E HA 0.205 4.562 4.350 0.011 0.000 0.189 260 E C 1.045 177.683 176.600 0.063 0.000 1.069 260 E CA 0.532 56.988 56.400 0.093 0.000 0.871 260 E CB -0.394 29.390 29.700 0.139 0.000 0.991 260 E HN 0.739 nan 8.360 nan 0.000 0.481 261 G N 2.235 111.056 108.800 0.036 0.000 2.176 261 G HA2 -0.341 3.626 3.960 0.011 0.000 0.252 261 G HA3 -0.341 3.626 3.960 0.011 0.000 0.252 261 G C 0.446 175.353 174.900 0.011 0.000 1.024 261 G CA 0.233 45.346 45.100 0.021 0.000 0.755 261 G HN 0.276 nan 8.290 nan 0.000 0.507 262 R N 0.286 120.797 120.500 0.018 0.000 2.772 262 R HA 0.229 4.576 4.340 0.011 0.000 0.358 262 R C -2.504 173.811 176.300 0.025 0.000 1.143 262 R CA -1.340 54.768 56.100 0.014 0.000 1.153 262 R CB 1.348 31.673 30.300 0.041 0.000 1.329 262 R HN 0.308 nan 8.270 nan 0.000 0.615 263 P HA -0.153 nan 4.420 nan 0.000 0.264 263 P C -0.617 176.719 177.300 0.059 0.000 1.183 263 P CA 0.476 63.597 63.100 0.034 0.000 0.763 263 P CB 0.535 32.246 31.700 0.018 0.000 0.807 264 F N 4.508 124.414 119.950 -0.074 0.000 2.399 264 F HA 0.509 5.043 4.527 0.012 0.000 0.334 264 F C -0.451 175.304 175.800 -0.075 0.000 1.097 264 F CA -0.852 57.094 58.000 -0.091 0.000 1.076 264 F CB 1.205 40.134 39.000 -0.118 0.000 1.162 264 F HN 0.180 nan 8.300 nan 0.000 0.495 265 L N 5.590 126.638 121.223 -0.291 0.000 2.436 265 L HA 0.902 5.249 4.340 0.011 0.000 0.268 265 L C -0.392 176.159 176.870 -0.533 0.000 0.974 265 L CA 0.385 55.123 54.840 -0.171 0.000 0.826 265 L CB 1.506 43.469 42.059 -0.160 0.000 1.291 265 L HN 0.919 nan 8.230 nan 0.000 0.406 266 G N 2.744 111.263 108.800 -0.468 0.000 2.301 266 G HA2 0.060 4.027 3.960 0.011 0.000 0.194 266 G HA3 0.060 4.027 3.960 0.011 0.000 0.194 266 G C -1.585 173.204 174.900 -0.185 0.000 1.266 266 G CA -0.394 44.035 45.100 -1.118 0.000 1.210 266 G HN 0.805 nan 8.290 nan 0.000 0.524 267 V N 1.159 121.027 119.914 -0.076 0.000 2.347 267 V HA 0.616 4.743 4.120 0.011 0.000 0.280 267 V C -0.073 176.107 176.094 0.143 0.000 1.021 267 V CA -0.461 61.861 62.300 0.036 0.000 0.847 267 V CB 1.171 32.770 31.823 -0.375 0.000 0.990 267 V HN 0.843 nan 8.190 nan 0.000 0.444 268 L N 6.595 127.793 121.223 -0.042 0.000 2.257 268 L HA 0.432 4.779 4.340 0.011 0.000 0.290 268 L C -0.785 176.098 176.870 0.020 0.000 1.044 268 L CA -0.090 54.594 54.840 -0.259 0.000 0.810 268 L CB 0.637 42.343 42.059 -0.589 0.000 1.193 268 L HN 0.675 nan 8.230 nan 0.000 0.425 269 Y N 5.452 125.742 120.300 -0.017 0.000 2.369 269 Y HA 0.707 5.263 4.550 0.010 0.000 0.337 269 Y C -0.420 175.511 175.900 0.052 0.000 0.961 269 Y CA -1.247 56.870 58.100 0.028 0.000 1.186 269 Y CB 1.178 39.672 38.460 0.056 0.000 1.139 269 Y HN 0.789 nan 8.280 nan 0.000 0.494 270 A N 4.882 127.861 122.820 0.265 0.000 2.253 270 A HA 0.469 4.795 4.320 0.011 0.000 0.316 270 A C 0.342 177.806 177.584 -0.199 0.000 1.327 270 A CA -0.322 51.622 52.037 -0.154 0.000 0.917 270 A CB 0.070 18.935 19.000 -0.225 0.000 1.162 270 A HN 1.031 nan 8.150 nan 0.000 0.535 271 G N 2.888 111.422 108.800 -0.444 0.000 2.494 271 G HA2 0.471 4.438 3.960 0.011 0.000 0.297 271 G HA3 0.471 4.438 3.960 0.011 0.000 0.297 271 G C -0.107 174.550 174.900 -0.404 0.000 0.971 271 G CA -0.006 44.891 45.100 -0.338 0.000 1.378 271 G HN 0.665 nan 8.290 nan 0.000 0.456 272 L N 1.386 122.302 121.223 -0.511 0.000 2.298 272 L HA 0.723 5.069 4.340 0.011 0.000 0.268 272 L C 0.156 176.744 176.870 -0.470 0.000 1.010 272 L CA -1.129 53.346 54.840 -0.608 0.000 0.812 272 L CB 2.139 43.614 42.059 -0.972 0.000 1.331 272 L HN 0.368 nan 8.230 nan 0.000 0.450 273 M N 0.869 120.306 119.600 -0.270 0.000 2.267 273 M HA 0.548 5.035 4.480 0.011 0.000 0.289 273 M C -1.216 175.154 176.300 0.117 0.000 1.043 273 M CA -0.513 54.759 55.300 -0.046 0.000 0.928 273 M CB 2.090 34.645 32.600 -0.076 0.000 1.613 273 M HN 0.658 nan 8.290 nan 0.000 0.450 274 A N 3.378 126.368 122.820 0.284 0.000 2.437 274 A HA 0.536 4.863 4.320 0.011 0.000 0.303 274 A C 0.176 177.806 177.584 0.076 0.000 1.324 274 A CA -0.218 51.956 52.037 0.229 0.000 0.983 274 A CB -0.417 18.661 19.000 0.130 0.000 1.142 274 A HN 0.793 nan 8.150 nan 0.000 0.541 275 T N -0.994 113.587 114.554 0.044 0.000 2.936 275 T HA 0.588 4.945 4.350 0.011 0.000 0.282 275 T C 1.225 175.928 174.700 0.004 0.000 1.003 275 T CA -0.044 62.057 62.100 0.003 0.000 1.005 275 T CB 1.487 70.345 68.868 -0.018 0.000 1.097 275 T HN 0.960 nan 8.240 nan 0.000 0.532 276 A N 0.958 123.775 122.820 -0.005 0.000 2.125 276 A HA -0.019 4.308 4.320 0.011 0.000 0.219 276 A C 1.917 179.501 177.584 -0.000 0.000 1.156 276 A CA 0.886 52.921 52.037 -0.003 0.000 0.671 276 A CB -0.788 18.210 19.000 -0.004 0.000 0.794 276 A HN 0.834 nan 8.150 nan 0.000 0.459 277 N N -0.392 118.308 118.700 0.001 0.000 2.280 277 N HA 0.286 5.032 4.740 0.011 0.000 0.192 277 N C 0.772 176.289 175.510 0.011 0.000 1.109 277 N CA 1.001 54.053 53.050 0.004 0.000 0.855 277 N CB 0.657 39.144 38.487 0.000 0.000 0.974 277 N HN 0.588 nan 8.380 nan 0.000 0.482 278 G N 1.460 110.271 108.800 0.018 0.000 2.371 278 G HA2 -0.105 3.861 3.960 0.011 0.000 0.663 278 G HA3 -0.105 3.861 3.960 0.011 0.000 0.663 278 G C -3.278 171.656 174.900 0.056 0.000 1.311 278 G CA -1.051 44.070 45.100 0.035 0.000 0.985 278 G HN -0.101 nan 8.290 nan 0.000 0.566 279 P HA 0.385 nan 4.420 nan 0.000 0.275 279 P C -0.912 176.406 177.300 0.029 0.000 1.227 279 P CA 0.219 63.398 63.100 0.131 0.000 0.781 279 P CB 1.101 32.944 31.700 0.237 0.000 0.906 280 K N 1.480 121.859 120.400 -0.035 0.000 2.468 280 K HA 0.375 4.702 4.320 0.011 0.000 0.252 280 K C -0.791 175.698 176.600 -0.184 0.000 0.932 280 K CA -1.162 55.073 56.287 -0.087 0.000 0.794 280 K CB 2.440 34.901 32.500 -0.065 0.000 1.241 280 K HN 0.146 nan 8.250 nan 0.000 0.428 281 V N 4.591 124.365 119.914 -0.235 0.000 2.585 281 V HA 0.012 4.139 4.120 0.011 0.000 0.296 281 V C 1.452 177.361 176.094 -0.308 0.000 1.035 281 V CA 0.365 62.430 62.300 -0.392 0.000 1.084 281 V CB 0.366 31.865 31.823 -0.540 0.000 0.953 281 V HN 0.750 nan 8.190 nan 0.000 0.483 282 I N 2.054 122.422 120.570 -0.336 0.000 2.685 282 I HA 0.252 4.429 4.170 0.011 0.000 0.251 282 I C 0.685 176.653 176.117 -0.249 0.000 1.102 282 I CA 0.692 61.852 61.300 -0.235 0.000 1.442 282 I CB 0.299 38.173 38.000 -0.209 0.000 1.194 282 I HN 0.593 nan 8.210 nan 0.000 0.448 283 E N -0.569 119.419 120.200 -0.353 0.000 2.372 283 E HA 0.493 4.850 4.350 0.011 0.000 0.279 283 E C -1.649 174.690 176.600 -0.436 0.000 0.946 283 E CA -0.442 55.772 56.400 -0.311 0.000 0.769 283 E CB 2.447 31.997 29.700 -0.248 0.000 1.230 283 E HN -0.164 nan 8.360 nan 0.000 0.442 284 F N 1.759 121.573 119.950 -0.227 0.000 2.492 284 F HA 0.564 5.099 4.527 0.013 0.000 0.327 284 F C 0.085 175.745 175.800 -0.233 0.000 1.079 284 F CA -0.573 57.284 58.000 -0.239 0.000 0.967 284 F CB 1.499 40.396 39.000 -0.171 0.000 1.169 284 F HN 0.239 nan 8.300 nan 0.000 0.472 285 N N 1.194 119.898 118.700 0.005 0.000 2.225 285 N HA 0.455 5.202 4.740 0.011 0.000 0.298 285 N C -0.786 174.817 175.510 0.154 0.000 1.076 285 N CA -0.525 52.528 53.050 0.005 0.000 0.792 285 N CB 2.202 40.593 38.487 -0.159 0.000 1.498 285 N HN 0.599 nan 8.380 nan 0.000 0.474 286 A N 1.649 124.585 122.820 0.193 0.000 2.640 286 A HA 0.298 4.624 4.320 0.011 0.000 0.282 286 A C 0.134 177.867 177.584 0.249 0.000 1.357 286 A CA 0.115 52.350 52.037 0.329 0.000 0.946 286 A CB -0.520 18.639 19.000 0.265 0.000 1.065 286 A HN 0.738 nan 8.150 nan 0.000 0.541 287 R N -3.353 117.281 120.500 0.223 0.000 2.832 287 R HA 0.453 4.800 4.340 0.011 0.000 0.283 287 R C -1.125 175.298 176.300 0.206 0.000 0.998 287 R CA -1.124 55.061 56.100 0.141 0.000 0.843 287 R CB -0.492 29.887 30.300 0.132 0.000 1.332 287 R HN -0.106 nan 8.270 nan 0.000 0.490 288 F N 0.897 120.955 119.950 0.180 0.000 2.607 288 F HA 0.415 4.949 4.527 0.011 0.000 0.374 288 F C 1.724 177.568 175.800 0.072 0.000 1.104 288 F CA 1.729 59.790 58.000 0.101 0.000 1.296 288 F CB 0.445 39.501 39.000 0.094 0.000 1.085 288 F HN 0.684 nan 8.300 nan 0.000 0.584 289 G N 1.679 110.529 108.800 0.084 0.000 2.507 289 G HA2 0.325 4.292 3.960 0.011 0.000 0.271 289 G HA3 0.325 4.292 3.960 0.011 0.000 0.271 289 G C -1.413 173.510 174.900 0.037 0.000 1.189 289 G CA -0.451 44.657 45.100 0.013 0.000 0.859 289 G HN 0.572 nan 8.290 nan 0.000 0.542 290 D N 0.446 120.895 120.400 0.083 0.000 2.629 290 D HA 0.328 4.975 4.640 0.011 0.000 0.250 290 D C -1.960 174.365 176.300 0.042 0.000 1.126 290 D CA -1.808 52.210 54.000 0.031 0.000 0.852 290 D CB 2.868 43.697 40.800 0.048 0.000 1.335 290 D HN 0.114 nan 8.370 nan 0.000 0.518 291 P HA 0.141 nan 4.420 nan 0.000 0.256 291 P C 0.434 177.690 177.300 -0.073 0.000 1.384 291 P CA 0.058 63.130 63.100 -0.046 0.000 0.879 291 P CB 0.695 32.372 31.700 -0.037 0.000 1.403 292 E N 1.103 121.253 120.200 -0.082 0.000 2.118 292 E HA -0.164 4.193 4.350 0.011 0.000 0.195 292 E C 2.251 178.788 176.600 -0.104 0.000 0.992 292 E CA 1.888 58.220 56.400 -0.114 0.000 0.804 292 E CB -0.849 28.718 29.700 -0.220 0.000 0.741 292 E HN 0.272 nan 8.360 nan 0.000 0.458 293 A N 0.490 123.228 122.820 -0.137 0.000 1.902 293 A HA -0.256 4.071 4.320 0.011 0.000 0.217 293 A C 2.026 179.439 177.584 -0.285 0.000 1.181 293 A CA 1.542 53.429 52.037 -0.250 0.000 0.623 293 A CB -0.470 18.289 19.000 -0.402 0.000 0.818 293 A HN 0.152 nan 8.150 nan 0.000 0.443 294 Q N -0.532 119.075 119.800 -0.322 0.000 2.291 294 Q HA -0.087 4.259 4.340 0.011 0.000 0.206 294 Q C 1.901 177.845 176.000 -0.094 0.000 0.976 294 Q CA 1.818 57.371 55.803 -0.416 0.000 0.875 294 Q CB -0.361 28.211 28.738 -0.277 0.000 0.927 294 Q HN 0.782 nan 8.270 nan 0.000 0.450 295 V N -5.503 114.386 119.914 -0.043 0.000 3.621 295 V HA 0.149 4.276 4.120 0.011 0.000 0.263 295 V C 1.556 177.693 176.094 0.072 0.000 1.272 295 V CA 0.160 62.481 62.300 0.035 0.000 1.080 295 V CB 0.150 31.991 31.823 0.030 0.000 0.816 295 V HN 0.066 nan 8.190 nan 0.000 0.451 296 V N 0.408 120.356 119.914 0.057 0.000 2.500 296 V HA 0.058 4.185 4.120 0.011 0.000 0.243 296 V C 2.526 178.801 176.094 0.301 0.000 1.039 296 V CA 1.708 64.097 62.300 0.148 0.000 1.053 296 V CB -0.136 31.750 31.823 0.106 0.000 0.695 296 V HN 0.423 nan 8.190 nan 0.000 0.463 297 L N 0.208 121.540 121.223 0.181 0.000 2.079 297 L HA -0.124 4.223 4.340 0.011 0.000 0.210 297 L C -0.237 176.822 176.870 0.315 0.000 1.081 297 L CA 1.751 56.716 54.840 0.208 0.000 0.752 297 L CB -1.739 40.366 42.059 0.077 0.000 0.896 297 L HN 0.374 nan 8.230 nan 0.000 0.433 298 P HA -0.098 nan 4.420 nan 0.000 0.230 298 P C 1.158 178.647 177.300 0.316 0.000 1.158 298 P CA 1.097 64.476 63.100 0.466 0.000 0.769 298 P CB 0.002 31.906 31.700 0.339 0.000 0.807 299 R N -1.454 119.240 120.500 0.323 0.000 2.300 299 R HA 0.147 4.494 4.340 0.011 0.000 0.199 299 R C 0.334 176.852 176.300 0.362 0.000 0.920 299 R CA -0.279 56.039 56.100 0.363 0.000 1.046 299 R CB -0.263 30.288 30.300 0.419 0.000 0.984 299 R HN 0.148 nan 8.270 nan 0.000 0.493 300 L N 2.042 123.366 121.223 0.168 0.000 2.325 300 L HA 0.082 4.429 4.340 0.011 0.000 0.284 300 L C 0.736 177.469 176.870 -0.227 0.000 1.089 300 L CA 0.468 55.111 54.840 -0.328 0.000 0.836 300 L CB 0.757 42.618 42.059 -0.330 0.000 1.184 300 L HN -0.124 nan 8.230 nan 0.000 0.444 301 K N 1.814 122.049 120.400 -0.275 0.000 2.076 301 K HA 0.051 4.378 4.320 0.011 0.000 0.204 301 K C 0.466 176.951 176.600 -0.191 0.000 1.051 301 K CA 0.743 56.930 56.287 -0.167 0.000 0.949 301 K CB -0.135 32.293 32.500 -0.120 0.000 0.726 301 K HN 0.666 nan 8.250 nan 0.000 0.443 302 T N 2.129 116.526 114.554 -0.263 0.000 2.937 302 T HA -0.066 4.291 4.350 0.011 0.000 0.316 302 T C -0.110 174.486 174.700 -0.174 0.000 1.079 302 T CA -0.121 61.858 62.100 -0.203 0.000 1.131 302 T CB 0.578 69.315 68.868 -0.218 0.000 1.000 302 T HN 0.131 nan 8.240 nan 0.000 0.549 303 D N 1.557 121.871 120.400 -0.143 0.000 2.401 303 D HA 0.020 4.667 4.640 0.011 0.000 0.254 303 D C 0.960 177.179 176.300 -0.134 0.000 1.192 303 D CA -0.513 53.403 54.000 -0.139 0.000 0.885 303 D CB 0.500 41.223 40.800 -0.129 0.000 1.147 303 D HN 0.307 nan 8.370 nan 0.000 0.478 304 L N 5.026 126.178 121.223 -0.119 0.000 2.012 304 L HA -0.150 4.197 4.340 0.011 0.000 0.210 304 L C 1.970 178.732 176.870 -0.180 0.000 1.073 304 L CA 1.534 56.319 54.840 -0.092 0.000 0.748 304 L CB -0.475 41.566 42.059 -0.030 0.000 0.891 304 L HN 0.507 nan 8.230 nan 0.000 0.431 305 V N 0.058 119.877 119.914 -0.159 0.000 2.255 305 V HA -0.340 3.786 4.120 0.011 0.000 0.247 305 V C 2.605 178.567 176.094 -0.219 0.000 1.051 305 V CA 2.141 64.334 62.300 -0.180 0.000 1.018 305 V CB -0.825 30.926 31.823 -0.121 0.000 0.641 305 V HN 0.671 nan 8.190 nan 0.000 0.445 306 E N 0.376 120.467 120.200 -0.182 0.000 2.085 306 E HA -0.247 4.110 4.350 0.011 0.000 0.194 306 E C 2.183 178.647 176.600 -0.227 0.000 0.994 306 E CA 1.493 57.788 56.400 -0.177 0.000 0.801 306 E CB -0.231 29.386 29.700 -0.139 0.000 0.743 306 E HN 0.557 nan 8.360 nan 0.000 0.453 307 A N 0.710 123.380 122.820 -0.250 0.000 1.877 307 A HA -0.134 4.193 4.320 0.011 0.000 0.216 307 A C 2.453 179.694 177.584 -0.572 0.000 1.186 307 A CA 1.541 53.391 52.037 -0.312 0.000 0.620 307 A CB -0.797 18.090 19.000 -0.189 0.000 0.822 307 A HN 0.232 nan 8.150 nan 0.000 0.443 308 V N 0.221 119.703 119.914 -0.720 0.000 2.332 308 V HA -0.269 3.858 4.120 0.011 0.000 0.248 308 V C 2.571 178.248 176.094 -0.695 0.000 1.055 308 V CA 2.012 63.672 62.300 -1.066 0.000 1.038 308 V CB -0.755 30.418 31.823 -1.082 0.000 0.651 308 V HN 0.564 nan 8.190 nan 0.000 0.450 309 L N -0.163 120.805 121.223 -0.425 0.000 2.093 309 L HA -0.132 4.214 4.340 0.011 0.000 0.208 309 L C 2.733 179.474 176.870 -0.216 0.000 1.085 309 L CA 1.407 56.091 54.840 -0.259 0.000 0.755 309 L CB -0.827 41.125 42.059 -0.179 0.000 0.904 309 L HN 0.361 nan 8.230 nan 0.000 0.435 310 A N -0.065 122.608 122.820 -0.247 0.000 1.883 310 A HA -0.168 4.159 4.320 0.011 0.000 0.217 310 A C 2.352 179.815 177.584 -0.203 0.000 1.186 310 A CA 1.918 53.843 52.037 -0.187 0.000 0.624 310 A CB -0.912 17.971 19.000 -0.195 0.000 0.822 310 A HN 0.170 nan 8.150 nan 0.000 0.444 311 V N 0.008 119.692 119.914 -0.383 0.000 2.287 311 V HA -0.350 3.777 4.120 0.011 0.000 0.248 311 V C 2.661 178.741 176.094 -0.023 0.000 1.053 311 V CA 2.397 64.504 62.300 -0.321 0.000 1.027 311 V CB -0.731 30.846 31.823 -0.409 0.000 0.646 311 V HN 0.588 nan 8.190 nan 0.000 0.447 312 M N -0.584 118.980 119.600 -0.061 0.000 2.279 312 M HA -0.152 4.335 4.480 0.011 0.000 0.264 312 M C 1.371 177.691 176.300 0.033 0.000 1.062 312 M CA 1.467 56.789 55.300 0.037 0.000 1.099 312 M CB -0.397 32.209 32.600 0.011 0.000 1.394 312 M HN 0.319 nan 8.290 nan 0.000 0.426 313 D N -0.171 120.230 120.400 0.002 0.000 2.328 313 D HA 0.113 4.759 4.640 0.011 0.000 0.221 313 D C 1.098 177.430 176.300 0.054 0.000 1.072 313 D CA 0.522 54.533 54.000 0.019 0.000 0.850 313 D CB 0.143 40.939 40.800 -0.006 0.000 0.922 313 D HN 0.494 nan 8.370 nan 0.000 0.516 314 G N 1.987 110.846 108.800 0.098 0.000 2.283 314 G HA2 -0.339 3.628 3.960 0.011 0.000 0.280 314 G HA3 -0.339 3.628 3.960 0.011 0.000 0.280 314 G C 0.193 175.189 174.900 0.161 0.000 1.029 314 G CA 0.384 45.581 45.100 0.161 0.000 0.840 314 G HN 0.284 nan 8.290 nan 0.000 0.505 315 K N 0.199 120.683 120.400 0.140 0.000 2.118 315 K HA 0.428 4.754 4.320 0.011 0.000 0.264 315 K C 0.451 177.179 176.600 0.214 0.000 1.000 315 K CA -0.838 55.521 56.287 0.119 0.000 0.929 315 K CB 0.887 33.417 32.500 0.049 0.000 1.021 315 K HN 0.122 nan 8.250 nan 0.000 0.463 316 E N 1.524 121.824 120.200 0.166 0.000 2.415 316 E HA 0.088 4.445 4.350 0.011 0.000 0.262 316 E C -0.707 176.021 176.600 0.213 0.000 1.038 316 E CA -0.049 56.472 56.400 0.201 0.000 0.921 316 E CB 0.581 30.347 29.700 0.110 0.000 0.950 316 E HN 0.244 nan 8.360 nan 0.000 0.438 317 L N 1.739 123.142 121.223 0.300 0.000 2.526 317 L HA 0.283 4.630 4.340 0.011 0.000 0.263 317 L C -1.178 175.827 176.870 0.224 0.000 0.943 317 L CA -0.218 54.748 54.840 0.209 0.000 0.859 317 L CB 2.067 44.202 42.059 0.127 0.000 1.313 317 L HN 0.226 nan 8.230 nan 0.000 0.406 318 E N 5.121 125.401 120.200 0.133 0.000 2.102 318 E HA 0.379 4.736 4.350 0.011 0.000 0.263 318 E C -1.142 175.510 176.600 0.086 0.000 0.894 318 E CA -0.400 56.076 56.400 0.127 0.000 0.746 318 E CB 1.144 30.896 29.700 0.087 0.000 1.129 318 E HN 0.649 nan 8.360 nan 0.000 0.416 319 L N 2.935 124.234 121.223 0.126 0.000 2.380 319 L HA 0.227 4.574 4.340 0.011 0.000 0.273 319 L C 0.729 177.518 176.870 -0.135 0.000 1.138 319 L CA 0.110 54.937 54.840 -0.022 0.000 0.832 319 L CB 0.597 42.705 42.059 0.082 0.000 1.124 319 L HN 0.263 nan 8.230 nan 0.000 0.454 320 E N 2.315 122.301 120.200 -0.357 0.000 2.183 320 E HA 0.386 4.743 4.350 0.011 0.000 0.271 320 E C -1.614 174.661 176.600 -0.542 0.000 0.919 320 E CA -0.571 55.670 56.400 -0.265 0.000 0.781 320 E CB 1.710 31.337 29.700 -0.122 0.000 1.140 320 E HN 0.340 nan 8.360 nan 0.000 0.402 321 W N 0.990 122.317 121.300 0.045 0.000 2.819 321 W HA 0.245 4.913 4.660 0.013 0.000 0.337 321 W C 0.177 176.719 176.519 0.037 0.000 1.077 321 W CA -0.821 56.550 57.345 0.044 0.000 1.226 321 W CB 1.418 30.903 29.460 0.042 0.000 1.419 321 W HN 0.355 nan 8.180 nan 0.000 0.502 322 T N -1.937 112.773 114.554 0.259 0.000 2.898 322 T HA 0.055 4.412 4.350 0.011 0.000 0.301 322 T C 0.606 175.405 174.700 0.164 0.000 1.049 322 T CA -0.198 62.001 62.100 0.164 0.000 1.095 322 T CB 1.147 70.098 68.868 0.138 0.000 0.976 322 T HN 0.460 nan 8.240 nan 0.000 0.539 323 D N 0.686 121.152 120.400 0.109 0.000 2.234 323 D HA -0.019 4.628 4.640 0.011 0.000 0.205 323 D C 0.631 176.975 176.300 0.073 0.000 0.962 323 D CA 0.659 54.709 54.000 0.083 0.000 0.855 323 D CB 0.158 40.993 40.800 0.058 0.000 0.951 323 D HN 0.711 nan 8.370 nan 0.000 0.500 324 E N 0.854 121.101 120.200 0.077 0.000 2.442 324 E HA 0.253 4.610 4.350 0.011 0.000 0.262 324 E C -0.065 176.581 176.600 0.076 0.000 1.004 324 E CA -0.128 56.312 56.400 0.067 0.000 0.928 324 E CB 0.983 30.724 29.700 0.067 0.000 0.937 324 E HN 0.034 nan 8.360 nan 0.000 0.446 325 A N 2.658 125.513 122.820 0.058 0.000 2.271 325 A HA 0.516 4.843 4.320 0.011 0.000 0.288 325 A C -0.486 177.140 177.584 0.071 0.000 1.094 325 A CA -0.554 51.522 52.037 0.065 0.000 0.828 325 A CB 1.011 20.037 19.000 0.043 0.000 1.091 325 A HN 0.353 nan 8.150 nan 0.000 0.493 326 V N 1.244 121.214 119.914 0.093 0.000 2.733 326 V HA 0.526 4.652 4.120 0.011 0.000 0.306 326 V C -0.763 175.396 176.094 0.108 0.000 1.084 326 V CA -0.314 62.035 62.300 0.082 0.000 0.905 326 V CB 1.486 33.365 31.823 0.093 0.000 1.010 326 V HN 0.862 nan 8.190 nan 0.000 0.424 327 L N 3.648 124.910 121.223 0.065 0.000 2.408 327 L HA 1.011 5.357 4.340 0.011 0.000 0.268 327 L C 0.013 176.874 176.870 -0.015 0.000 0.986 327 L CA -0.030 54.860 54.840 0.082 0.000 0.820 327 L CB 2.042 44.139 42.059 0.063 0.000 1.303 327 L HN 0.787 nan 8.230 nan 0.000 0.411 328 G N 3.549 112.336 108.800 -0.022 0.000 2.542 328 G HA2 0.633 4.600 3.960 0.011 0.000 0.311 328 G HA3 0.633 4.600 3.960 0.011 0.000 0.311 328 G C -1.764 173.038 174.900 -0.164 0.000 1.298 328 G CA -0.468 44.570 45.100 -0.103 0.000 0.973 328 G HN 0.436 nan 8.290 nan 0.000 0.487 329 V N 1.767 121.517 119.914 -0.273 0.000 2.487 329 V HA 0.407 4.534 4.120 0.011 0.000 0.298 329 V C 0.080 175.998 176.094 -0.293 0.000 1.028 329 V CA -0.765 61.342 62.300 -0.322 0.000 0.860 329 V CB 1.635 33.111 31.823 -0.579 0.000 0.991 329 V HN 0.578 nan 8.190 nan 0.000 0.427 330 V N 5.998 125.788 119.914 -0.206 0.000 2.546 330 V HA 0.369 4.495 4.120 0.011 0.000 0.284 330 V C -0.237 175.708 176.094 -0.249 0.000 1.050 330 V CA -0.394 61.778 62.300 -0.213 0.000 0.981 330 V CB 1.434 33.159 31.823 -0.162 0.000 0.990 330 V HN 0.578 nan 8.190 nan 0.000 0.474 331 L N 4.844 125.894 121.223 -0.288 0.000 2.280 331 L HA 0.751 5.098 4.340 0.011 0.000 0.287 331 L C 0.308 176.971 176.870 -0.346 0.000 1.023 331 L CA 0.292 54.973 54.840 -0.264 0.000 0.819 331 L CB 1.319 43.240 42.059 -0.230 0.000 1.212 331 L HN 0.787 nan 8.230 nan 0.000 0.420 332 A N 2.558 125.072 122.820 -0.510 0.000 2.330 332 A HA 0.935 5.262 4.320 0.011 0.000 0.329 332 A C -0.306 177.127 177.584 -0.252 0.000 1.135 332 A CA -0.491 51.231 52.037 -0.525 0.000 0.817 332 A CB 1.207 19.824 19.000 -0.638 0.000 1.269 332 A HN 0.729 nan 8.150 nan 0.000 0.469 333 A N 1.201 123.936 122.820 -0.142 0.000 2.440 333 A HA 0.443 4.770 4.320 0.011 0.000 0.251 333 A C 0.315 178.149 177.584 0.416 0.000 1.089 333 A CA -0.258 51.833 52.037 0.089 0.000 0.779 333 A CB -0.191 18.788 19.000 -0.035 0.000 1.022 333 A HN 0.739 nan 8.150 nan 0.000 0.492 334 K N 0.892 121.568 120.400 0.458 0.000 2.511 334 K HA 0.249 4.576 4.320 0.011 0.000 0.280 334 K C 1.253 178.061 176.600 0.347 0.000 1.008 334 K CA 1.344 57.874 56.287 0.406 0.000 1.050 334 K CB 0.141 32.773 32.500 0.220 0.000 0.889 334 K HN 1.326 nan 8.250 nan 0.000 0.484 335 G N 2.512 111.477 108.800 0.275 0.000 2.284 335 G HA2 -0.298 3.669 3.960 0.011 0.000 0.216 335 G HA3 -0.298 3.669 3.960 0.011 0.000 0.216 335 G C -0.219 174.899 174.900 0.363 0.000 1.009 335 G CA -0.145 45.118 45.100 0.271 0.000 0.625 335 G HN 0.648 nan 8.290 nan 0.000 0.501 336 Y N 4.511 125.039 120.300 0.380 0.000 2.597 336 Y HA 0.417 4.973 4.550 0.010 0.000 0.336 336 Y C -0.501 175.570 175.900 0.286 0.000 1.216 336 Y CA -0.447 57.846 58.100 0.321 0.000 1.463 336 Y CB 1.050 39.617 38.460 0.179 0.000 1.303 336 Y HN 0.075 nan 8.280 nan 0.000 0.576 337 P HA 0.047 nan 4.420 nan 0.000 0.242 337 P C 0.523 177.739 177.300 -0.139 0.000 1.197 337 P CA 0.830 63.401 63.100 -0.883 0.000 0.765 337 P CB 0.071 31.307 31.700 -0.774 0.000 0.936 338 G N 0.719 109.534 108.800 0.025 0.000 2.514 338 G HA2 0.410 4.376 3.960 0.011 0.000 0.245 338 G HA3 0.410 4.376 3.960 0.011 0.000 0.245 338 G C -0.287 174.725 174.900 0.186 0.000 1.488 338 G CA -0.079 45.075 45.100 0.090 0.000 1.063 338 G HN 0.288 nan 8.290 nan 0.000 0.557 339 A N -0.914 121.971 122.820 0.110 0.000 2.462 339 A HA 0.578 4.904 4.320 0.011 0.000 0.243 339 A C -0.532 177.145 177.584 0.155 0.000 1.076 339 A CA 0.167 52.229 52.037 0.041 0.000 0.773 339 A CB -0.362 18.639 19.000 0.003 0.000 1.010 339 A HN 1.227 nan 8.150 nan 0.000 0.493 340 Y N -0.722 119.657 120.300 0.132 0.000 2.615 340 Y HA 0.804 5.361 4.550 0.012 0.000 0.341 340 Y C -0.513 175.458 175.900 0.119 0.000 1.089 340 Y CA -1.426 56.765 58.100 0.152 0.000 1.049 340 Y CB 1.053 39.643 38.460 0.217 0.000 1.296 340 Y HN 0.520 nan 8.280 nan 0.000 0.470 341 E N 1.202 121.610 120.200 0.346 0.000 2.235 341 E HA 0.591 4.948 4.350 0.011 0.000 0.265 341 E C -1.068 175.722 176.600 0.317 0.000 0.940 341 E CA -1.016 55.521 56.400 0.228 0.000 0.819 341 E CB 2.249 32.041 29.700 0.153 0.000 1.206 341 E HN 0.728 nan 8.360 nan 0.000 0.409 342 R N -1.276 119.356 120.500 0.220 0.000 2.919 342 R HA 0.668 5.015 4.340 0.011 0.000 0.260 342 R C 0.617 177.006 176.300 0.148 0.000 1.067 342 R CA -0.044 56.183 56.100 0.210 0.000 1.003 342 R CB 1.320 31.741 30.300 0.201 0.000 1.192 342 R HN 0.721 nan 8.270 nan 0.000 0.488 343 G N -0.812 108.084 108.800 0.161 0.000 2.176 343 G HA2 -0.186 3.781 3.960 0.011 0.000 0.232 343 G HA3 -0.186 3.781 3.960 0.011 0.000 0.232 343 G C -0.077 174.975 174.900 0.254 0.000 0.986 343 G CA -0.155 45.018 45.100 0.121 0.000 0.643 343 G HN 0.780 nan 8.290 nan 0.000 0.522 344 A N 0.449 123.424 122.820 0.259 0.000 2.409 344 A HA 0.602 4.929 4.320 0.011 0.000 0.267 344 A C 0.501 178.259 177.584 0.290 0.000 1.127 344 A CA 0.511 52.692 52.037 0.240 0.000 0.795 344 A CB 0.376 19.478 19.000 0.171 0.000 1.061 344 A HN 0.639 nan 8.150 nan 0.000 0.502 345 E N 2.568 122.918 120.200 0.249 0.000 2.324 345 E HA 0.277 4.634 4.350 0.011 0.000 0.271 345 E C -0.927 175.672 176.600 -0.002 0.000 1.028 345 E CA -0.088 56.324 56.400 0.019 0.000 0.890 345 E CB 0.290 29.994 29.700 0.007 0.000 1.004 345 E HN 0.563 nan 8.360 nan 0.000 0.431 346 I N 5.478 126.022 120.570 -0.043 0.000 2.312 346 I HA 0.300 4.477 4.170 0.011 0.000 0.290 346 I C 0.260 176.378 176.117 0.002 0.000 1.008 346 I CA -0.402 60.896 61.300 -0.005 0.000 1.226 346 I CB 1.088 39.080 38.000 -0.013 0.000 1.371 346 I HN 0.403 nan 8.210 nan 0.000 0.468 347 R N 3.385 123.884 120.500 -0.002 0.000 2.668 347 R HA 0.657 5.004 4.340 0.011 0.000 0.279 347 R C 0.834 177.128 176.300 -0.008 0.000 0.976 347 R CA -0.162 55.944 56.100 0.010 0.000 0.978 347 R CB 1.637 31.945 30.300 0.013 0.000 1.133 347 R HN 0.850 nan 8.270 nan 0.000 0.484 348 G N 0.819 109.620 108.800 0.001 0.000 2.176 348 G HA2 -0.263 3.704 3.960 0.011 0.000 0.253 348 G HA3 -0.263 3.704 3.960 0.011 0.000 0.253 348 G C 0.682 175.550 174.900 -0.054 0.000 0.979 348 G CA 0.142 45.230 45.100 -0.019 0.000 0.641 348 G HN 0.528 nan 8.290 nan 0.000 0.530 349 L N 0.353 121.527 121.223 -0.081 0.000 2.187 349 L HA -0.027 4.320 4.340 0.011 0.000 0.213 349 L C 1.965 178.782 176.870 -0.090 0.000 1.100 349 L CA 1.646 56.389 54.840 -0.162 0.000 0.765 349 L CB -0.272 41.580 42.059 -0.344 0.000 0.904 349 L HN 0.193 nan 8.230 nan 0.000 0.437 350 D N -0.187 120.204 120.400 -0.015 0.000 2.349 350 D HA -0.034 4.613 4.640 0.011 0.000 0.224 350 D C 1.869 178.160 176.300 -0.015 0.000 1.029 350 D CA 0.455 54.459 54.000 0.007 0.000 0.879 350 D CB 0.189 41.018 40.800 0.048 0.000 0.906 350 D HN 0.392 nan 8.370 nan 0.000 0.528 351 R N 0.028 120.508 120.500 -0.033 0.000 2.280 351 R HA 0.210 4.557 4.340 0.011 0.000 0.195 351 R C 1.018 177.287 176.300 -0.052 0.000 0.935 351 R CA -0.039 56.041 56.100 -0.034 0.000 1.033 351 R CB 0.847 31.129 30.300 -0.029 0.000 0.964 351 R HN 0.082 nan 8.270 nan 0.000 0.489 352 I N 1.783 122.307 120.570 -0.077 0.000 2.648 352 I HA -0.070 4.106 4.170 0.011 0.000 0.284 352 I C 0.929 176.994 176.117 -0.088 0.000 1.153 352 I CA 0.141 61.381 61.300 -0.101 0.000 1.426 352 I CB 0.932 38.843 38.000 -0.148 0.000 1.381 352 I HN 0.094 nan 8.210 nan 0.000 0.571 353 S N 7.303 122.951 115.700 -0.086 0.000 2.558 353 S HA 0.092 4.569 4.470 0.011 0.000 0.288 353 S C -1.440 173.109 174.600 -0.085 0.000 1.318 353 S CA -0.868 57.288 58.200 -0.072 0.000 1.056 353 S CB 0.792 63.952 63.200 -0.066 0.000 0.853 353 S HN 0.384 nan 8.310 nan 0.000 0.505 354 P HA -0.009 nan 4.420 nan 0.000 0.228 354 P C 0.315 177.572 177.300 -0.072 0.000 1.151 354 P CA 0.791 63.854 63.100 -0.061 0.000 0.770 354 P CB 0.089 31.771 31.700 -0.031 0.000 0.786 355 D N -1.048 119.308 120.400 -0.072 0.000 2.348 355 D HA 0.080 4.726 4.640 0.011 0.000 0.211 355 D C 0.921 177.147 176.300 -0.123 0.000 0.998 355 D CA 0.266 54.224 54.000 -0.071 0.000 0.873 355 D CB 0.078 40.851 40.800 -0.046 0.000 0.925 355 D HN 0.107 nan 8.370 nan 0.000 0.524 356 A N 0.806 123.528 122.820 -0.162 0.000 2.340 356 A HA 0.472 4.799 4.320 0.011 0.000 0.268 356 A C 0.011 177.383 177.584 -0.353 0.000 1.100 356 A CA -0.304 51.596 52.037 -0.228 0.000 0.803 356 A CB 0.464 19.332 19.000 -0.219 0.000 1.043 356 A HN 0.130 nan 8.150 nan 0.000 0.488 357 L N 2.509 123.450 121.223 -0.469 0.000 2.262 357 L HA 0.338 4.685 4.340 0.011 0.000 0.288 357 L C -0.740 175.597 176.870 -0.887 0.000 1.035 357 L CA -0.520 53.816 54.840 -0.840 0.000 0.820 357 L CB 1.023 42.522 42.059 -0.933 0.000 1.204 357 L HN 0.600 nan 8.230 nan 0.000 0.424 358 L N 4.743 125.447 121.223 -0.866 0.000 2.283 358 L HA 0.489 4.836 4.340 0.011 0.000 0.281 358 L C -0.923 175.567 176.870 -0.633 0.000 1.033 358 L CA 0.102 54.573 54.840 -0.616 0.000 0.848 358 L CB 0.356 42.181 42.059 -0.390 0.000 1.226 358 L HN 0.161 nan 8.230 nan 0.000 0.429 359 F N 3.397 123.153 119.950 -0.323 0.000 2.405 359 F HA 0.378 4.911 4.527 0.010 0.000 0.355 359 F C 0.435 176.268 175.800 0.054 0.000 1.121 359 F CA -0.467 57.396 58.000 -0.228 0.000 1.112 359 F CB 0.479 39.299 39.000 -0.299 0.000 1.126 359 F HN 0.436 nan 8.300 nan 0.000 0.481 360 H N 1.476 120.831 119.070 0.475 0.000 2.610 360 H HA 0.500 5.063 4.556 0.012 0.000 0.336 360 H C 0.467 175.858 175.328 0.105 0.000 1.087 360 H CA 0.196 56.326 56.048 0.136 0.000 1.405 360 H CB 1.416 31.190 29.762 0.019 0.000 1.460 360 H HN 0.720 nan 8.280 nan 0.000 0.538 361 A N 2.261 125.131 122.820 0.083 0.000 2.141 361 A HA 0.386 4.713 4.320 0.011 0.000 0.201 361 A C 1.202 178.800 177.584 0.024 0.000 1.344 361 A CA 0.602 52.661 52.037 0.038 0.000 0.971 361 A CB 0.355 19.332 19.000 -0.039 0.000 1.035 361 A HN 0.729 nan 8.150 nan 0.000 0.480 362 G N 0.946 109.754 108.800 0.013 0.000 4.485 362 G HA2 0.449 4.416 3.960 0.011 0.000 0.238 362 G HA3 0.449 4.416 3.960 0.011 0.000 0.238 362 G C -0.255 174.689 174.900 0.073 0.000 1.216 362 G CA 0.488 45.608 45.100 0.033 0.000 0.611 362 G HN 0.614 nan 8.290 nan 0.000 0.422 363 T N -1.646 113.005 114.554 0.162 0.000 2.940 363 T HA 0.856 5.213 4.350 0.011 0.000 0.288 363 T C -0.419 174.476 174.700 0.324 0.000 1.045 363 T CA -0.912 61.345 62.100 0.261 0.000 1.018 363 T CB 2.630 71.718 68.868 0.367 0.000 1.151 363 T HN 0.608 nan 8.240 nan 0.000 0.529 364 K N -0.060 120.573 120.400 0.388 0.000 2.502 364 K HA 0.672 4.999 4.320 0.011 0.000 0.257 364 K C -1.189 175.573 176.600 0.269 0.000 0.938 364 K CA -1.203 55.261 56.287 0.294 0.000 0.819 364 K CB 1.841 34.473 32.500 0.220 0.000 1.333 364 K HN 0.279 nan 8.250 nan 0.000 0.434 365 R N 1.780 122.313 120.500 0.055 0.000 2.393 365 R HA 0.369 4.716 4.340 0.011 0.000 0.310 365 R C -1.144 175.137 176.300 -0.033 0.000 0.968 365 R CA -0.506 55.477 56.100 -0.195 0.000 0.867 365 R CB 1.498 31.536 30.300 -0.436 0.000 1.124 365 R HN 0.954 nan 8.270 nan 0.000 0.450 366 E N 0.233 120.458 120.200 0.041 0.000 2.343 366 E HA 0.274 4.631 4.350 0.011 0.000 0.286 366 E C -0.278 176.384 176.600 0.104 0.000 0.915 366 E CA -0.139 56.307 56.400 0.077 0.000 0.784 366 E CB 1.215 30.959 29.700 0.073 0.000 1.251 366 E HN 0.723 nan 8.360 nan 0.000 0.407 367 G N 2.787 111.599 108.800 0.020 0.000 2.283 367 G HA2 -0.227 3.740 3.960 0.011 0.000 0.280 367 G HA3 -0.227 3.740 3.960 0.011 0.000 0.280 367 G C 0.873 175.766 174.900 -0.012 0.000 1.029 367 G CA 0.762 45.873 45.100 0.018 0.000 0.840 367 G HN 1.577 nan 8.290 nan 0.000 0.505 368 G N -2.581 106.171 108.800 -0.081 0.000 2.176 368 G HA2 0.303 4.270 3.960 0.011 0.000 0.252 368 G HA3 0.303 4.270 3.960 0.011 0.000 0.252 368 G C 0.474 175.262 174.900 -0.187 0.000 1.024 368 G CA 1.113 46.132 45.100 -0.135 0.000 0.755 368 G HN 2.433 nan 8.290 nan 0.000 0.507 369 A N -1.372 121.307 122.820 -0.234 0.000 2.556 369 A HA 0.795 5.122 4.320 0.011 0.000 0.294 369 A C -0.773 176.498 177.584 -0.523 0.000 1.091 369 A CA -0.814 51.022 52.037 -0.335 0.000 0.704 369 A CB 1.085 19.920 19.000 -0.274 0.000 1.300 369 A HN 0.721 nan 8.150 nan 0.000 0.406 370 W N -0.004 121.073 121.300 -0.372 0.000 2.438 370 W HA 0.665 5.333 4.660 0.013 0.000 0.324 370 W C -0.954 175.237 176.519 -0.546 0.000 1.119 370 W CA 0.328 57.508 57.345 -0.274 0.000 1.221 370 W CB 1.112 30.502 29.460 -0.116 0.000 1.253 370 W HN 0.586 nan 8.180 nan 0.000 0.555 371 Y N 0.264 120.749 120.300 0.309 0.000 2.524 371 Y HA 0.343 4.899 4.550 0.011 0.000 0.347 371 Y C 0.611 176.613 175.900 0.170 0.000 1.005 371 Y CA -1.629 56.584 58.100 0.188 0.000 1.025 371 Y CB 1.596 40.130 38.460 0.124 0.000 1.275 371 Y HN 0.338 nan 8.280 nan 0.000 0.460 372 T N -1.019 113.701 114.554 0.277 0.000 2.930 372 T HA 0.186 4.543 4.350 0.011 0.000 0.306 372 T C 0.053 174.869 174.700 0.193 0.000 1.045 372 T CA -0.125 62.079 62.100 0.172 0.000 1.134 372 T CB 0.441 69.390 68.868 0.134 0.000 0.961 372 T HN 0.693 nan 8.240 nan 0.000 0.545 373 N N 0.906 119.693 118.700 0.145 0.000 2.604 373 N HA 0.407 5.154 4.740 0.011 0.000 0.284 373 N C -0.312 175.284 175.510 0.143 0.000 1.716 373 N CA 0.184 53.333 53.050 0.165 0.000 0.859 373 N CB 0.547 39.136 38.487 0.170 0.000 1.403 373 N HN 1.228 nan 8.380 nan 0.000 0.501 374 G N -2.032 106.821 108.800 0.087 0.000 2.315 374 G HA2 0.354 4.321 3.960 0.011 0.000 0.294 374 G HA3 0.354 4.321 3.960 0.011 0.000 0.294 374 G C 0.510 175.013 174.900 -0.661 0.000 1.300 374 G CA -0.176 44.909 45.100 -0.026 0.000 0.843 374 G HN 0.169 nan 8.290 nan 0.000 0.527 375 G N -0.526 107.803 108.800 -0.784 0.000 2.556 375 G HA2 0.098 4.065 3.960 0.011 0.000 0.215 375 G HA3 0.098 4.065 3.960 0.011 0.000 0.215 375 G C 0.677 174.968 174.900 -1.015 0.000 1.258 375 G CA 0.455 44.904 45.100 -1.086 0.000 0.811 375 G HN 0.621 nan 8.290 nan 0.000 0.557 376 R N 0.179 120.174 120.500 -0.841 0.000 2.221 376 R HA 0.403 4.750 4.340 0.011 0.000 0.327 376 R C 0.518 176.601 176.300 -0.361 0.000 1.033 376 R CA -0.471 55.249 56.100 -0.633 0.000 0.887 376 R CB 2.022 32.033 30.300 -0.483 0.000 1.057 376 R HN 0.139 nan 8.270 nan 0.000 0.455 377 V N 4.092 123.817 119.914 -0.315 0.000 2.672 377 V HA 0.138 4.265 4.120 0.011 0.000 0.242 377 V C 0.691 176.656 176.094 -0.216 0.000 1.059 377 V CA 1.035 63.208 62.300 -0.212 0.000 1.081 377 V CB 0.026 31.740 31.823 -0.181 0.000 0.752 377 V HN 0.555 nan 8.190 nan 0.000 0.472 378 L N -1.087 119.981 121.223 -0.258 0.000 2.630 378 L HA 0.631 4.978 4.340 0.011 0.000 0.258 378 L C -1.486 175.235 176.870 -0.249 0.000 1.072 378 L CA -0.568 54.099 54.840 -0.288 0.000 0.885 378 L CB 2.683 44.495 42.059 -0.411 0.000 1.502 378 L HN 0.016 nan 8.230 nan 0.000 0.406 379 L N 1.583 122.671 121.223 -0.225 0.000 2.543 379 L HA 0.606 4.953 4.340 0.011 0.000 0.265 379 L C -1.960 174.766 176.870 -0.240 0.000 0.945 379 L CA -0.326 54.394 54.840 -0.201 0.000 0.869 379 L CB 2.115 44.119 42.059 -0.091 0.000 1.294 379 L HN 0.547 nan 8.230 nan 0.000 0.405 380 L N 5.167 126.205 121.223 -0.308 0.000 2.305 380 L HA 0.925 5.272 4.340 0.011 0.000 0.284 380 L C -0.566 176.130 176.870 -0.291 0.000 1.013 380 L CA -0.162 54.475 54.840 -0.339 0.000 0.819 380 L CB 1.482 43.317 42.059 -0.374 0.000 1.227 380 L HN 0.817 nan 8.230 nan 0.000 0.417 381 A N 4.252 126.912 122.820 -0.266 0.000 2.356 381 A HA 0.956 5.283 4.320 0.011 0.000 0.323 381 A C -0.984 176.486 177.584 -0.189 0.000 1.119 381 A CA -0.246 51.681 52.037 -0.182 0.000 0.790 381 A CB 1.741 20.693 19.000 -0.079 0.000 1.273 381 A HN 0.891 nan 8.150 nan 0.000 0.452 382 A N 1.403 124.148 122.820 -0.126 0.000 2.435 382 A HA 0.714 5.040 4.320 0.011 0.000 0.304 382 A C -0.482 177.075 177.584 -0.045 0.000 1.064 382 A CA -0.690 51.287 52.037 -0.100 0.000 0.727 382 A CB 1.096 20.038 19.000 -0.097 0.000 1.284 382 A HN 0.744 nan 8.150 nan 0.000 0.415 383 K N 0.212 120.595 120.400 -0.028 0.000 2.118 383 K HA 0.618 4.944 4.320 0.011 0.000 0.264 383 K C 0.104 176.707 176.600 0.005 0.000 1.000 383 K CA -0.040 56.252 56.287 0.008 0.000 0.929 383 K CB 1.770 34.285 32.500 0.025 0.000 1.021 383 K HN 0.905 nan 8.250 nan 0.000 0.463 384 G N 0.254 109.064 108.800 0.017 0.000 2.718 384 G HA2 0.076 4.042 3.960 0.011 0.000 0.295 384 G HA3 0.076 4.042 3.960 0.011 0.000 0.295 384 G C -0.118 174.792 174.900 0.016 0.000 1.421 384 G CA -0.485 44.621 45.100 0.010 0.000 0.902 384 G HN 0.721 nan 8.290 nan 0.000 0.501 385 E N -0.639 119.568 120.200 0.011 0.000 2.204 385 E HA -0.025 4.332 4.350 0.011 0.000 0.194 385 E C 1.151 177.757 176.600 0.009 0.000 0.989 385 E CA 1.561 57.969 56.400 0.013 0.000 0.824 385 E CB 0.200 29.905 29.700 0.009 0.000 0.756 385 E HN 0.614 nan 8.360 nan 0.000 0.477 386 T N -4.057 110.498 114.554 0.001 0.000 2.865 386 T HA 0.300 4.656 4.350 0.011 0.000 0.294 386 T C 0.971 175.661 174.700 -0.017 0.000 1.119 386 T CA -0.824 61.271 62.100 -0.008 0.000 1.007 386 T CB 0.922 69.781 68.868 -0.015 0.000 1.225 386 T HN 0.004 nan 8.240 nan 0.000 0.515 387 L N 0.685 121.885 121.223 -0.038 0.000 2.141 387 L HA 0.034 4.381 4.340 0.011 0.000 0.209 387 L C 3.099 179.926 176.870 -0.071 0.000 1.094 387 L CA 1.582 56.378 54.840 -0.073 0.000 0.763 387 L CB -0.798 41.168 42.059 -0.155 0.000 0.908 387 L HN 0.970 nan 8.230 nan 0.000 0.437 388 A N 0.122 122.909 122.820 -0.056 0.000 1.902 388 A HA -0.216 4.111 4.320 0.011 0.000 0.217 388 A C 2.307 179.881 177.584 -0.017 0.000 1.181 388 A CA 1.575 53.588 52.037 -0.039 0.000 0.623 388 A CB -0.280 18.700 19.000 -0.033 0.000 0.818 388 A HN 0.303 nan 8.150 nan 0.000 0.443 389 K N -0.331 120.060 120.400 -0.014 0.000 2.097 389 K HA -0.023 4.304 4.320 0.011 0.000 0.205 389 K C 2.338 178.937 176.600 -0.003 0.000 1.050 389 K CA 1.002 57.286 56.287 -0.005 0.000 0.938 389 K CB -0.312 32.185 32.500 -0.004 0.000 0.718 389 K HN 0.439 nan 8.250 nan 0.000 0.442 390 A N 2.215 125.031 122.820 -0.006 0.000 1.858 390 A HA -0.241 4.086 4.320 0.011 0.000 0.216 390 A C 2.095 179.679 177.584 -0.000 0.000 1.190 390 A CA 1.856 53.889 52.037 -0.007 0.000 0.617 390 A CB -0.486 18.514 19.000 -0.001 0.000 0.827 390 A HN 0.265 nan 8.150 nan 0.000 0.443 391 K N -0.201 120.210 120.400 0.017 0.000 2.044 391 K HA -0.251 4.076 4.320 0.011 0.000 0.210 391 K C 1.902 178.594 176.600 0.154 0.000 1.049 391 K CA 1.985 58.329 56.287 0.095 0.000 0.927 391 K CB -0.230 32.322 32.500 0.087 0.000 0.713 391 K HN 0.579 nan 8.250 nan 0.000 0.443 392 E N 0.403 120.651 120.200 0.080 0.000 2.031 392 E HA -0.168 4.189 4.350 0.011 0.000 0.193 392 E C 2.026 178.659 176.600 0.056 0.000 0.994 392 E CA 1.740 58.183 56.400 0.072 0.000 0.800 392 E CB 0.111 29.828 29.700 0.029 0.000 0.752 392 E HN 0.281 nan 8.360 nan 0.000 0.447 393 K N 0.219 120.628 120.400 0.015 0.000 2.057 393 K HA -0.143 4.184 4.320 0.011 0.000 0.207 393 K C 2.132 178.703 176.600 -0.048 0.000 1.049 393 K CA 1.068 57.345 56.287 -0.017 0.000 0.931 393 K CB -0.152 32.330 32.500 -0.031 0.000 0.714 393 K HN 0.079 nan 8.250 nan 0.000 0.440 394 A N 0.884 123.662 122.820 -0.070 0.000 1.835 394 A HA -0.191 4.136 4.320 0.011 0.000 0.215 394 A C 1.968 179.418 177.584 -0.223 0.000 1.199 394 A CA 1.450 53.375 52.037 -0.187 0.000 0.615 394 A CB -1.050 17.794 19.000 -0.260 0.000 0.838 394 A HN 0.281 nan 8.150 nan 0.000 0.444 395 Y N 0.089 120.344 120.300 -0.075 0.000 2.333 395 Y HA -0.183 4.379 4.550 0.019 0.000 0.290 395 Y C 2.445 178.325 175.900 -0.033 0.000 1.144 395 Y CA 1.627 59.701 58.100 -0.044 0.000 1.228 395 Y CB -0.269 38.199 38.460 0.013 0.000 0.985 395 Y HN 0.599 nan 8.280 nan 0.000 0.542 396 E N -0.125 120.130 120.200 0.091 0.000 2.023 396 E HA -0.263 4.094 4.350 0.011 0.000 0.196 396 E C 2.050 178.646 176.600 -0.006 0.000 1.003 396 E CA 1.482 57.907 56.400 0.043 0.000 0.809 396 E CB 0.036 29.747 29.700 0.019 0.000 0.755 396 E HN 0.363 nan 8.360 nan 0.000 0.449 397 Q N 0.409 120.174 119.800 -0.059 0.000 2.084 397 Q HA -0.143 4.204 4.340 0.011 0.000 0.202 397 Q C 2.535 178.460 176.000 -0.124 0.000 0.978 397 Q CA 1.026 56.770 55.803 -0.099 0.000 0.844 397 Q CB -0.399 28.254 28.738 -0.142 0.000 0.898 397 Q HN 0.427 nan 8.270 nan 0.000 0.426 398 L N 0.316 121.434 121.223 -0.175 0.000 2.081 398 L HA -0.219 4.128 4.340 0.011 0.000 0.212 398 L C 2.329 179.155 176.870 -0.073 0.000 1.080 398 L CA 1.225 55.920 54.840 -0.241 0.000 0.754 398 L CB -0.668 41.119 42.059 -0.453 0.000 0.893 398 L HN 0.137 nan 8.230 nan 0.000 0.433 399 A N -0.288 122.549 122.820 0.029 0.000 2.125 399 A HA -0.094 4.233 4.320 0.011 0.000 0.219 399 A C 2.409 180.013 177.584 0.034 0.000 1.156 399 A CA 1.470 53.556 52.037 0.082 0.000 0.671 399 A CB -0.522 18.531 19.000 0.088 0.000 0.794 399 A HN 0.430 nan 8.150 nan 0.000 0.459 400 A N -0.506 122.308 122.820 -0.010 0.000 2.119 400 A HA 0.265 4.591 4.320 0.011 0.000 0.216 400 A C 0.943 178.511 177.584 -0.026 0.000 1.152 400 A CA 0.173 52.198 52.037 -0.020 0.000 0.708 400 A CB -0.280 18.695 19.000 -0.042 0.000 0.805 400 A HN 0.457 nan 8.150 nan 0.000 0.460 401 I N 1.620 122.167 120.570 -0.039 0.000 2.416 401 I HA 0.142 4.319 4.170 0.011 0.000 0.288 401 I C -0.958 175.164 176.117 0.008 0.000 1.051 401 I CA -0.282 60.991 61.300 -0.045 0.000 1.375 401 I CB 0.863 38.804 38.000 -0.099 0.000 1.407 401 I HN 0.111 nan 8.210 nan 0.000 0.516 402 D N 6.472 126.877 120.400 0.007 0.000 2.425 402 D HA 0.351 4.998 4.640 0.011 0.000 0.240 402 D C -1.112 175.208 176.300 0.033 0.000 1.080 402 D CA -0.079 53.939 54.000 0.031 0.000 0.836 402 D CB 2.126 42.942 40.800 0.026 0.000 1.125 402 D HN 0.472 nan 8.370 nan 0.000 0.525 403 C N 3.294 122.626 119.300 0.053 0.000 3.029 403 C HA 0.104 4.571 4.460 0.011 0.000 0.396 403 C C 0.205 175.245 174.990 0.083 0.000 1.072 403 C CA -0.713 58.342 59.018 0.062 0.000 1.269 403 C CB 0.293 28.062 27.740 0.049 0.000 1.684 403 C HN 0.548 nan 8.230 nan 0.000 0.510 404 D N 2.646 123.094 120.400 0.081 0.000 2.390 404 D HA 0.049 4.696 4.640 0.011 0.000 0.235 404 D C 1.625 177.989 176.300 0.106 0.000 1.040 404 D CA 1.073 55.124 54.000 0.085 0.000 0.923 404 D CB 0.316 41.158 40.800 0.069 0.000 0.886 404 D HN 0.893 nan 8.370 nan 0.000 0.532 405 G N -0.194 108.677 108.800 0.119 0.000 3.159 405 G HA2 0.298 4.265 3.960 0.011 0.000 0.232 405 G HA3 0.298 4.265 3.960 0.011 0.000 0.232 405 G C 0.526 175.528 174.900 0.170 0.000 1.116 405 G CA -0.135 45.051 45.100 0.144 0.000 0.767 405 G HN 0.106 nan 8.290 nan 0.000 0.547 406 L N -0.016 121.307 121.223 0.166 0.000 2.301 406 L HA 0.819 5.165 4.340 0.011 0.000 0.264 406 L C -0.624 176.419 176.870 0.288 0.000 1.016 406 L CA -1.432 53.515 54.840 0.178 0.000 0.821 406 L CB 2.268 44.377 42.059 0.084 0.000 1.346 406 L HN 0.221 nan 8.230 nan 0.000 0.429 407 F N 0.334 120.362 119.950 0.130 0.000 2.686 407 F HA 0.783 5.314 4.527 0.008 0.000 0.311 407 F C -1.630 174.297 175.800 0.211 0.000 1.128 407 F CA -1.095 56.957 58.000 0.086 0.000 0.946 407 F CB 1.590 40.635 39.000 0.076 0.000 1.336 407 F HN 0.395 nan 8.300 nan 0.000 0.457 408 Y N -1.021 119.346 120.300 0.113 0.000 2.573 408 Y HA 0.602 5.158 4.550 0.010 0.000 0.328 408 Y C -1.089 174.935 175.900 0.205 0.000 1.170 408 Y CA -1.977 56.112 58.100 -0.018 0.000 1.078 408 Y CB 0.880 39.285 38.460 -0.091 0.000 1.341 408 Y HN 0.864 nan 8.280 nan 0.000 0.459 409 R N 2.237 122.953 120.500 0.360 0.000 2.679 409 R HA 0.285 4.631 4.340 0.011 0.000 0.268 409 R C 0.375 176.935 176.300 0.434 0.000 1.044 409 R CA -0.416 55.880 56.100 0.327 0.000 1.105 409 R CB 0.585 31.044 30.300 0.265 0.000 0.989 409 R HN 0.746 nan 8.270 nan 0.000 0.447 410 R N 1.588 122.242 120.500 0.257 0.000 2.334 410 R HA -0.013 4.334 4.340 0.011 0.000 0.212 410 R C 0.227 176.471 176.300 -0.094 0.000 0.897 410 R CA 0.368 56.511 56.100 0.073 0.000 1.056 410 R CB 0.201 30.444 30.300 -0.095 0.000 1.046 410 R HN 0.674 nan 8.270 nan 0.000 0.513 411 D N 0.341 120.798 120.400 0.094 0.000 2.427 411 D HA 0.012 4.659 4.640 0.011 0.000 0.224 411 D C 0.323 176.703 176.300 0.132 0.000 1.157 411 D CA -0.336 53.711 54.000 0.078 0.000 0.828 411 D CB 0.124 40.987 40.800 0.104 0.000 0.974 411 D HN -0.117 nan 8.370 nan 0.000 0.498 412 I N 1.539 122.195 120.570 0.143 0.000 2.662 412 I HA 0.200 4.377 4.170 0.011 0.000 0.285 412 I C 1.869 178.026 176.117 0.067 0.000 1.161 412 I CA 1.142 62.353 61.300 -0.148 0.000 1.415 412 I CB 0.035 37.935 38.000 -0.168 0.000 1.385 412 I HN 0.428 nan 8.210 nan 0.000 0.552 413 G N 5.884 114.840 108.800 0.260 0.000 2.176 413 G HA2 -0.340 3.626 3.960 0.011 0.000 0.253 413 G HA3 -0.340 3.626 3.960 0.011 0.000 0.253 413 G C 1.445 176.336 174.900 -0.014 0.000 0.979 413 G CA 0.488 45.596 45.100 0.014 0.000 0.641 413 G HN 0.626 nan 8.290 nan 0.000 0.530 414 R N 0.507 121.076 120.500 0.114 0.000 2.127 414 R HA 0.022 4.368 4.340 0.011 0.000 0.238 414 R C 2.687 179.020 176.300 0.055 0.000 1.134 414 R CA 1.712 57.847 56.100 0.059 0.000 0.975 414 R CB -0.261 30.084 30.300 0.076 0.000 0.865 414 R HN 0.540 nan 8.270 nan 0.000 0.447 415 R N -0.496 120.077 120.500 0.121 0.000 2.092 415 R HA -0.059 4.288 4.340 0.011 0.000 0.231 415 R C 2.208 178.539 176.300 0.052 0.000 1.119 415 R CA 1.313 57.472 56.100 0.099 0.000 0.970 415 R CB -0.195 30.190 30.300 0.141 0.000 0.864 415 R HN 0.229 nan 8.270 nan 0.000 0.440 416 A N 0.785 123.600 122.820 -0.008 0.000 2.016 416 A HA -0.017 4.310 4.320 0.011 0.000 0.217 416 A C 1.970 179.495 177.584 -0.098 0.000 1.162 416 A CA 0.819 52.803 52.037 -0.089 0.000 0.662 416 A CB -0.121 18.657 19.000 -0.371 0.000 0.812 416 A HN 0.097 nan 8.150 nan 0.000 0.450 417 I N -0.440 120.071 120.570 -0.098 0.000 2.405 417 I HA -0.005 4.171 4.170 0.011 0.000 0.236 417 I C 1.588 177.681 176.117 -0.041 0.000 1.071 417 I CA 0.470 61.724 61.300 -0.077 0.000 1.398 417 I CB -0.929 37.024 38.000 -0.079 0.000 1.162 417 I HN 0.541 nan 8.210 nan 0.000 0.432 418 E N 0.000 120.184 120.200 -0.026 0.000 2.725 418 E HA 0.000 4.357 4.350 0.011 0.000 0.291 418 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 418 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 418 E HN 0.000 nan 8.360 nan 0.000 0.440