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 3cot_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLSAASHRIP LSDGNSIPII GLGTYSEPKS TPKGACATSV KVAIDTGYRH DATA SEQUENCE IDGAYIYQNE HEVGEAIREK IAEGKVRRED IFYCGKLWAT NHVPEMVRPT DATA SEQUENCE LERTLRVLQL DYVDLYIIEV PMAFKPGDEI YPRDENGKWL YHKSNLCATW DATA SEQUENCE EAMEACKDAG LVKSLGVSNF NRRQLELILN KPGLKHKPVS NQVECHPYFT DATA SEQUENCE QPKLLKFCQQ HDIVITAYSP LGTSRNPIWV NVSSPPLLKD ALLNSLGKRY DATA SEQUENCE NKTAAQIVLR FNIQRGVVVI PKSFNLERIK ENFQIFDFSL TEEEMKDIEA DATA SEQUENCE LNKNVRFVEL LMWRDHPEYP FHDEY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.292 176.300 -0.014 0.000 2.045 2 D CA 0.000 53.994 54.000 -0.011 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 3 L N 1.746 122.974 121.223 0.008 0.000 2.334 3 L HA 0.610 3.653 4.340 -2.161 0.000 0.277 3 L C 0.383 177.203 176.870 -0.083 0.000 1.075 3 L CA -0.224 54.616 54.840 -0.001 0.000 0.804 3 L CB 1.648 43.793 42.059 0.144 0.000 1.174 3 L HN 0.338 nan 8.230 nan 0.000 0.438 4 S N 0.868 116.363 115.700 -0.342 0.000 2.651 4 S HA 0.627 3.800 4.470 -2.161 0.000 0.279 4 S C 0.469 174.539 174.600 -0.884 0.000 1.148 4 S CA -0.187 57.751 58.200 -0.437 0.000 0.837 4 S CB 1.615 64.715 63.200 -0.168 0.000 1.138 4 S HN 0.622 nan 8.310 nan 0.000 0.478 5 A N 0.732 123.197 122.820 -0.593 0.000 1.978 5 A HA 0.246 3.269 4.320 -2.161 0.000 0.220 5 A C 2.106 179.724 177.584 0.055 0.000 1.170 5 A CA 1.895 53.735 52.037 -0.328 0.000 0.636 5 A CB -1.394 17.674 19.000 0.113 0.000 0.810 5 A HN 1.479 nan 8.150 nan 0.000 0.448 6 A N -2.003 120.803 122.820 -0.024 0.000 2.081 6 A HA 0.398 3.422 4.320 -2.161 0.000 0.214 6 A C 1.177 178.701 177.584 -0.099 0.000 1.158 6 A CA 1.079 53.114 52.037 -0.004 0.000 0.724 6 A CB -0.062 18.936 19.000 -0.004 0.000 0.826 6 A HN 0.585 nan 8.150 nan 0.000 0.463 7 S N 0.559 116.162 115.700 -0.161 0.000 2.673 7 S HA 0.432 3.605 4.470 -2.161 0.000 0.256 7 S C -0.558 173.905 174.600 -0.228 0.000 1.141 7 S CA -0.620 57.451 58.200 -0.215 0.000 1.109 7 S CB 0.074 63.200 63.200 -0.124 0.000 1.101 7 S HN 0.559 nan 8.310 nan 0.000 0.471 8 H N 2.632 121.584 119.070 -0.196 0.000 2.907 8 H HA 0.410 3.660 4.556 -2.176 0.000 0.233 8 H C -0.279 175.016 175.328 -0.055 0.000 1.285 8 H CA -0.671 55.276 56.048 -0.168 0.000 0.981 8 H CB -0.189 29.398 29.762 -0.292 0.000 2.255 8 H HN 0.345 nan 8.280 nan 0.000 0.601 9 R N 1.880 122.304 120.500 -0.127 0.000 2.349 9 R HA 0.490 3.533 4.340 -2.161 0.000 0.299 9 R C 0.268 176.545 176.300 -0.038 0.000 1.027 9 R CA -0.579 55.471 56.100 -0.082 0.000 0.958 9 R CB 1.788 32.027 30.300 -0.102 0.000 1.047 9 R HN 0.403 nan 8.270 nan 0.000 0.468 10 I N 0.163 120.715 120.570 -0.031 0.000 2.562 10 I HA 0.594 3.468 4.170 -2.161 0.000 0.301 10 I C -2.391 173.713 176.117 -0.021 0.000 1.003 10 I CA -3.118 58.169 61.300 -0.020 0.000 1.127 10 I CB 2.112 40.105 38.000 -0.011 0.000 1.304 10 I HN 0.381 nan 8.210 nan 0.000 0.446 11 P HA 0.258 nan 4.420 nan 0.000 0.271 11 P C -1.044 176.263 177.300 0.011 0.000 1.218 11 P CA -0.073 63.029 63.100 0.003 0.000 0.780 11 P CB 1.365 33.066 31.700 0.002 0.000 0.901 12 L N 1.561 122.801 121.223 0.029 0.000 2.330 12 L HA 0.239 3.282 4.340 -2.161 0.000 0.271 12 L C 2.024 178.919 176.870 0.042 0.000 1.013 12 L CA -0.522 54.344 54.840 0.044 0.000 0.816 12 L CB 1.560 43.665 42.059 0.076 0.000 1.287 12 L HN 0.384 nan 8.230 nan 0.000 0.435 13 S N -0.811 114.916 115.700 0.044 0.000 2.440 13 S HA -0.183 2.991 4.470 -2.161 0.000 0.238 13 S C 0.986 175.618 174.600 0.053 0.000 1.010 13 S CA 1.302 59.527 58.200 0.043 0.000 0.972 13 S CB -0.438 62.789 63.200 0.045 0.000 0.774 13 S HN 0.839 nan 8.310 nan 0.000 0.501 14 D N 0.074 120.513 120.400 0.065 0.000 2.328 14 D HA 0.295 3.639 4.640 -2.161 0.000 0.226 14 D C 1.375 177.704 176.300 0.048 0.000 1.066 14 D CA 0.533 54.574 54.000 0.068 0.000 0.861 14 D CB -0.519 40.328 40.800 0.077 0.000 0.912 14 D HN 0.595 nan 8.370 nan 0.000 0.521 15 G N -0.445 108.379 108.800 0.041 0.000 2.194 15 G HA2 -0.262 2.401 3.960 -2.161 0.000 0.236 15 G HA3 -0.262 2.401 3.960 -2.161 0.000 0.236 15 G C 0.319 175.239 174.900 0.033 0.000 0.987 15 G CA -0.120 44.998 45.100 0.030 0.000 0.635 15 G HN 0.396 nan 8.290 nan 0.000 0.520 16 N N 0.416 119.145 118.700 0.049 0.000 2.476 16 N HA 0.709 4.152 4.740 -2.161 0.000 0.287 16 N C 0.322 175.875 175.510 0.072 0.000 1.262 16 N CA 0.616 53.708 53.050 0.069 0.000 0.980 16 N CB 1.363 39.910 38.487 0.100 0.000 1.163 16 N HN 0.774 nan 8.380 nan 0.000 0.592 17 S N -0.864 114.894 115.700 0.096 0.000 2.588 17 S HA 0.667 3.840 4.470 -2.161 0.000 0.275 17 S C -0.753 173.850 174.600 0.006 0.000 1.130 17 S CA -0.879 57.347 58.200 0.042 0.000 0.855 17 S CB 1.610 64.819 63.200 0.014 0.000 1.116 17 S HN 0.520 nan 8.310 nan 0.000 0.472 18 I N 1.361 121.833 120.570 -0.163 0.000 2.533 18 I HA 0.512 3.385 4.170 -2.161 0.000 0.290 18 I C -2.991 172.924 176.117 -0.336 0.000 1.056 18 I CA -2.807 58.154 61.300 -0.566 0.000 1.057 18 I CB 2.550 40.173 38.000 -0.629 0.000 1.240 18 I HN 0.436 nan 8.210 nan 0.000 0.423 19 P HA 0.152 nan 4.420 nan 0.000 0.267 19 P C 0.663 178.086 177.300 0.204 0.000 1.209 19 P CA 0.228 63.353 63.100 0.042 0.000 0.763 19 P CB 0.747 32.547 31.700 0.167 0.000 0.816 20 I N 3.919 124.657 120.570 0.280 0.000 2.657 20 I HA -0.102 2.771 4.170 -2.161 0.000 0.261 20 I C 0.822 177.039 176.117 0.167 0.000 1.212 20 I CA 1.132 62.548 61.300 0.193 0.000 1.453 20 I CB 0.100 38.201 38.000 0.168 0.000 1.092 20 I HN 0.296 nan 8.210 nan 0.000 0.452 21 I N -0.449 120.257 120.570 0.227 0.000 2.689 21 I HA 0.639 3.512 4.170 -2.161 0.000 0.299 21 I C -0.173 176.067 176.117 0.205 0.000 1.059 21 I CA -0.550 60.825 61.300 0.125 0.000 1.055 21 I CB 1.744 39.729 38.000 -0.025 0.000 1.243 21 I HN -0.048 nan 8.210 nan 0.000 0.425 22 G N 5.590 114.444 108.800 0.089 0.000 2.695 22 G HA2 0.520 3.184 3.960 -2.161 0.000 0.290 22 G HA3 0.520 3.184 3.960 -2.161 0.000 0.290 22 G C -2.251 172.773 174.900 0.206 0.000 1.410 22 G CA -0.746 44.361 45.100 0.011 0.000 0.844 22 G HN 0.549 nan 8.290 nan 0.000 0.478 23 L N 1.499 122.810 121.223 0.146 0.000 2.264 23 L HA 0.714 3.757 4.340 -2.161 0.000 0.289 23 L C 0.825 177.761 176.870 0.110 0.000 1.044 23 L CA -0.208 54.658 54.840 0.044 0.000 0.807 23 L CB 0.823 42.783 42.059 -0.166 0.000 1.192 23 L HN 0.688 nan 8.230 nan 0.000 0.425 24 G N 2.059 110.935 108.800 0.126 0.000 2.467 24 G HA2 0.404 3.068 3.960 -2.161 0.000 0.257 24 G HA3 0.404 3.068 3.960 -2.161 0.000 0.257 24 G C 0.433 175.450 174.900 0.194 0.000 1.227 24 G CA 0.282 45.481 45.100 0.166 0.000 0.835 24 G HN 0.791 nan 8.290 nan 0.000 0.556 25 T N -1.623 113.094 114.554 0.271 0.000 3.145 25 T HA 0.160 3.213 4.350 -2.161 0.000 0.281 25 T C 0.015 174.799 174.700 0.140 0.000 1.003 25 T CA -0.425 61.876 62.100 0.335 0.000 0.901 25 T CB -0.312 68.818 68.868 0.436 0.000 1.112 25 T HN 0.410 nan 8.240 nan 0.000 0.535 26 Y N 2.358 122.496 120.300 -0.270 0.000 2.377 26 Y HA 0.579 3.830 4.550 -2.165 0.000 0.330 26 Y C -0.166 175.476 175.900 -0.430 0.000 1.108 26 Y CA -0.703 56.996 58.100 -0.667 0.000 1.308 26 Y CB 0.865 38.717 38.460 -1.012 0.000 1.216 26 Y HN 0.216 nan 8.280 nan 0.000 0.518 27 S N 5.249 120.052 115.700 -1.496 0.000 2.566 27 S HA 0.165 3.338 4.470 -2.161 0.000 0.273 27 S C -1.361 172.664 174.600 -0.957 0.000 1.157 27 S CA -0.948 56.601 58.200 -1.086 0.000 0.938 27 S CB 0.641 63.475 63.200 -0.610 0.000 1.087 27 S HN 0.837 nan 8.310 nan 0.000 0.474 28 E N 5.149 124.970 120.200 -0.631 0.000 2.752 28 E HA 0.005 3.058 4.350 -2.161 0.000 0.241 28 E C -1.680 174.843 176.600 -0.130 0.000 1.016 28 E CA -0.937 55.333 56.400 -0.216 0.000 0.952 28 E CB 0.523 30.215 29.700 -0.014 0.000 0.921 28 E HN 0.287 nan 8.360 nan 0.000 0.515 29 P HA -0.305 nan 4.420 nan 0.000 0.212 29 P C 0.846 178.150 177.300 0.007 0.000 1.174 29 P CA 2.500 65.594 63.100 -0.010 0.000 0.934 29 P CB 0.006 31.726 31.700 0.033 0.000 0.791 30 K N -0.220 120.194 120.400 0.023 0.000 2.113 30 K HA -0.119 2.904 4.320 -2.161 0.000 0.208 30 K C 1.478 178.089 176.600 0.017 0.000 1.047 30 K CA 2.233 58.535 56.287 0.025 0.000 0.928 30 K CB -1.026 31.495 32.500 0.034 0.000 0.716 30 K HN 0.186 nan 8.250 nan 0.000 0.446 31 S N -0.113 115.592 115.700 0.010 0.000 2.573 31 S HA 0.154 3.327 4.470 -2.161 0.000 0.244 31 S C -0.417 174.184 174.600 0.001 0.000 0.984 31 S CA -0.815 57.388 58.200 0.006 0.000 1.001 31 S CB 0.286 63.490 63.200 0.007 0.000 0.788 31 S HN 0.168 nan 8.310 nan 0.000 0.456 32 T N 4.101 118.659 114.554 0.006 0.000 2.841 32 T HA 0.534 3.587 4.350 -2.161 0.000 0.285 32 T C -2.875 171.847 174.700 0.036 0.000 0.991 32 T CA -1.193 60.925 62.100 0.030 0.000 0.966 32 T CB 1.541 70.430 68.868 0.035 0.000 0.962 32 T HN 0.086 nan 8.240 nan 0.000 0.438 33 P HA 0.193 nan 4.420 nan 0.000 0.268 33 P C -0.193 177.111 177.300 0.006 0.000 1.205 33 P CA -0.551 62.560 63.100 0.018 0.000 0.771 33 P CB 0.515 32.223 31.700 0.013 0.000 0.858 34 K N 1.705 122.107 120.400 0.003 0.000 2.382 34 K HA 0.272 3.295 4.320 -2.161 0.000 0.275 34 K C 1.535 178.115 176.600 -0.033 0.000 1.009 34 K CA 0.822 57.109 56.287 -0.000 0.000 0.970 34 K CB -0.231 32.280 32.500 0.018 0.000 0.934 34 K HN 0.826 nan 8.250 nan 0.000 0.479 35 G N 1.107 109.868 108.800 -0.065 0.000 2.205 35 G HA2 -0.383 2.280 3.960 -2.161 0.000 0.261 35 G HA3 -0.383 2.280 3.960 -2.161 0.000 0.261 35 G C 1.100 175.896 174.900 -0.174 0.000 0.980 35 G CA 0.844 45.881 45.100 -0.104 0.000 0.632 35 G HN 0.655 nan 8.290 nan 0.000 0.533 36 A N -0.356 122.351 122.820 -0.188 0.000 1.898 36 A HA 0.084 3.107 4.320 -2.161 0.000 0.216 36 A C 2.724 179.883 177.584 -0.708 0.000 1.181 36 A CA 2.557 54.419 52.037 -0.292 0.000 0.620 36 A CB -1.142 17.789 19.000 -0.116 0.000 0.819 36 A HN 1.536 nan 8.150 nan 0.000 0.442 37 C N -0.664 118.171 119.300 -0.774 0.000 2.453 37 C HA 0.115 3.278 4.460 -2.161 0.000 0.277 37 C C 3.144 177.796 174.990 -0.563 0.000 1.262 37 C CA 1.236 59.641 59.018 -1.022 0.000 1.718 37 C CB -1.321 26.163 27.740 -0.427 0.000 2.031 37 C HN 0.674 nan 8.230 nan 0.000 0.480 38 A N -0.202 122.404 122.820 -0.357 0.000 1.908 38 A HA -0.146 2.877 4.320 -2.161 0.000 0.218 38 A C 2.318 179.772 177.584 -0.216 0.000 1.181 38 A CA 2.674 54.568 52.037 -0.237 0.000 0.627 38 A CB -1.403 17.492 19.000 -0.175 0.000 0.818 38 A HN 0.630 nan 8.150 nan 0.000 0.445 39 T N -0.025 114.390 114.554 -0.232 0.000 2.746 39 T HA -0.099 2.954 4.350 -2.161 0.000 0.267 39 T C 2.263 176.848 174.700 -0.192 0.000 1.039 39 T CA 1.677 63.670 62.100 -0.178 0.000 1.142 39 T CB -0.284 68.492 68.868 -0.154 0.000 0.866 39 T HN 0.493 nan 8.240 nan 0.000 0.444 40 S N 0.828 116.349 115.700 -0.299 0.000 2.368 40 S HA -0.069 3.104 4.470 -2.161 0.000 0.225 40 S C 2.314 176.798 174.600 -0.193 0.000 1.030 40 S CA 0.755 58.806 58.200 -0.250 0.000 0.999 40 S CB -0.445 62.526 63.200 -0.381 0.000 0.844 40 S HN 0.277 nan 8.310 nan 0.000 0.459 41 V N 2.036 121.833 119.914 -0.195 0.000 2.407 41 V HA -0.190 2.633 4.120 -2.161 0.000 0.248 41 V C 2.241 178.276 176.094 -0.099 0.000 1.055 41 V CA 1.603 63.829 62.300 -0.124 0.000 1.049 41 V CB -0.552 31.218 31.823 -0.087 0.000 0.662 41 V HN 0.430 nan 8.190 nan 0.000 0.455 42 K N -0.347 119.993 120.400 -0.100 0.000 2.057 42 K HA -0.116 2.908 4.320 -2.161 0.000 0.207 42 K C 2.086 178.650 176.600 -0.061 0.000 1.049 42 K CA 1.315 57.561 56.287 -0.069 0.000 0.931 42 K CB -0.387 32.071 32.500 -0.069 0.000 0.714 42 K HN 0.312 nan 8.250 nan 0.000 0.440 43 V N 1.384 121.253 119.914 -0.076 0.000 2.358 43 V HA -0.245 2.579 4.120 -2.161 0.000 0.246 43 V C 2.325 178.384 176.094 -0.059 0.000 1.047 43 V CA 1.984 64.251 62.300 -0.056 0.000 1.035 43 V CB -0.576 31.215 31.823 -0.053 0.000 0.658 43 V HN 0.360 nan 8.190 nan 0.000 0.452 44 A N 0.225 122.967 122.820 -0.130 0.000 1.877 44 A HA -0.169 2.854 4.320 -2.161 0.000 0.216 44 A C 2.130 179.713 177.584 -0.001 0.000 1.186 44 A CA 1.774 53.680 52.037 -0.219 0.000 0.620 44 A CB -0.482 18.179 19.000 -0.566 0.000 0.822 44 A HN 0.401 nan 8.150 nan 0.000 0.443 45 I N 0.638 121.203 120.570 -0.008 0.000 2.226 45 I HA -0.203 2.670 4.170 -2.161 0.000 0.245 45 I C 1.674 177.796 176.117 0.007 0.000 1.100 45 I CA 1.578 62.899 61.300 0.035 0.000 1.374 45 I CB -1.504 36.511 38.000 0.024 0.000 1.057 45 I HN 0.306 nan 8.210 nan 0.000 0.413 46 D N 0.488 120.882 120.400 -0.010 0.000 2.144 46 D HA -0.114 3.229 4.640 -2.161 0.000 0.200 46 D C 2.124 178.404 176.300 -0.034 0.000 0.978 46 D CA 1.365 55.357 54.000 -0.013 0.000 0.833 46 D CB -0.198 40.596 40.800 -0.010 0.000 0.961 46 D HN 0.273 nan 8.370 nan 0.000 0.470 47 T N -0.957 113.566 114.554 -0.052 0.000 2.915 47 T HA 0.108 3.162 4.350 -2.161 0.000 0.269 47 T C 1.579 176.022 174.700 -0.430 0.000 1.071 47 T CA 1.465 63.486 62.100 -0.132 0.000 1.132 47 T CB 0.179 69.024 68.868 -0.039 0.000 0.878 47 T HN 0.387 nan 8.240 nan 0.000 0.479 48 G N -0.680 107.870 108.800 -0.416 0.000 2.425 48 G HA2 -0.121 2.542 3.960 -2.161 0.000 0.177 48 G HA3 -0.121 2.542 3.960 -2.161 0.000 0.177 48 G C -0.127 174.584 174.900 -0.314 0.000 0.999 48 G CA -0.795 44.025 45.100 -0.466 0.000 0.723 48 G HN 0.420 nan 8.290 nan 0.000 0.491 49 Y N 1.087 121.145 120.300 -0.403 0.000 2.597 49 Y HA 0.525 3.767 4.550 -2.179 0.000 0.336 49 Y C 1.676 177.664 175.900 0.145 0.000 1.216 49 Y CA 0.266 58.394 58.100 0.046 0.000 1.463 49 Y CB 0.644 39.139 38.460 0.059 0.000 1.303 49 Y HN -0.022 nan 8.280 nan 0.000 0.576 50 R N 1.289 122.046 120.500 0.428 0.000 2.566 50 R HA 0.092 3.135 4.340 -2.161 0.000 0.388 50 R C -0.948 175.602 176.300 0.416 0.000 0.989 50 R CA -0.150 56.142 56.100 0.320 0.000 1.164 50 R CB 0.034 30.457 30.300 0.205 0.000 1.459 50 R HN 0.810 nan 8.270 nan 0.000 0.553 51 H N 0.222 119.506 119.070 0.358 0.000 2.782 51 H HA 0.426 3.854 4.556 -1.880 0.000 0.347 51 H C -1.043 174.508 175.328 0.371 0.000 1.038 51 H CA -0.656 55.615 56.048 0.373 0.000 1.255 51 H CB 1.311 31.217 29.762 0.241 0.000 1.623 51 H HN -0.171 nan 8.280 nan 0.000 0.525 52 I N 4.207 125.218 120.570 0.736 0.000 2.465 52 I HA 0.147 3.020 4.170 -2.161 0.000 0.291 52 I C -0.515 175.902 176.117 0.501 0.000 1.014 52 I CA -0.519 61.082 61.300 0.501 0.000 1.093 52 I CB 1.580 39.857 38.000 0.462 0.000 1.267 52 I HN 0.738 nan 8.210 nan 0.000 0.431 53 D N 3.882 124.473 120.400 0.319 0.000 2.344 53 D HA 0.693 4.037 4.640 -2.161 0.000 0.239 53 D C -0.058 176.409 176.300 0.279 0.000 1.064 53 D CA -0.122 54.014 54.000 0.227 0.000 0.829 53 D CB 1.656 42.599 40.800 0.238 0.000 1.129 53 D HN 0.780 nan 8.370 nan 0.000 0.506 54 G N 1.467 110.354 108.800 0.144 0.000 2.921 54 G HA2 0.842 3.505 3.960 -2.161 0.000 0.291 54 G HA3 0.842 3.505 3.960 -2.161 0.000 0.291 54 G C -1.535 173.281 174.900 -0.140 0.000 1.370 54 G CA -0.575 44.692 45.100 0.278 0.000 0.847 54 G HN 0.762 nan 8.290 nan 0.000 0.532 55 A N -1.895 120.678 122.820 -0.411 0.000 2.565 55 A HA 0.527 3.551 4.320 -2.161 0.000 0.298 55 A C -0.161 177.276 177.584 -0.246 0.000 1.062 55 A CA -0.360 51.348 52.037 -0.547 0.000 0.723 55 A CB 0.627 18.844 19.000 -1.305 0.000 1.282 55 A HN 1.352 nan 8.150 nan 0.000 0.400 56 Y N 2.908 123.152 120.300 -0.093 0.000 2.151 56 Y HA -0.238 3.013 4.550 -2.164 0.000 0.284 56 Y C 1.929 177.815 175.900 -0.023 0.000 1.166 56 Y CA 2.839 60.938 58.100 -0.002 0.000 1.163 56 Y CB -0.162 38.326 38.460 0.046 0.000 0.974 56 Y HN 0.701 nan 8.280 nan 0.000 0.511 57 I N -2.970 117.522 120.570 -0.131 0.000 2.916 57 I HA -0.214 2.659 4.170 -2.161 0.000 0.267 57 I C 1.081 177.200 176.117 0.004 0.000 1.263 57 I CA 0.999 62.176 61.300 -0.204 0.000 1.471 57 I CB -0.793 36.977 38.000 -0.382 0.000 1.089 57 I HN 0.036 nan 8.210 nan 0.000 0.468 58 Y N 1.843 122.104 120.300 -0.063 0.000 2.583 58 Y HA 0.056 3.306 4.550 -2.166 0.000 0.293 58 Y C 1.429 177.319 175.900 -0.016 0.000 1.157 58 Y CA -0.249 57.886 58.100 0.058 0.000 1.315 58 Y CB -0.962 37.584 38.460 0.143 0.000 1.021 58 Y HN 0.472 nan 8.280 nan 0.000 0.536 59 Q N -0.212 119.595 119.800 0.012 0.000 2.452 59 Q HA -0.278 2.765 4.340 -2.161 0.000 0.248 59 Q C -0.132 175.907 176.000 0.064 0.000 0.874 59 Q CA 0.954 56.727 55.803 -0.049 0.000 1.208 59 Q CB -1.966 26.765 28.738 -0.011 0.000 1.569 59 Q HN 0.673 nan 8.270 nan 0.000 0.579 60 N N -1.489 117.235 118.700 0.039 0.000 2.240 60 N HA 0.117 3.561 4.740 -2.161 0.000 0.240 60 N C 0.563 175.962 175.510 -0.184 0.000 1.277 60 N CA 0.098 53.066 53.050 -0.136 0.000 0.873 60 N CB 0.282 38.740 38.487 -0.047 0.000 1.222 60 N HN 0.241 nan 8.380 nan 0.000 0.507 61 E N 0.731 120.925 120.200 -0.010 0.000 2.204 61 E HA -0.237 2.817 4.350 -2.161 0.000 0.195 61 E C 1.344 177.923 176.600 -0.036 0.000 0.990 61 E CA 1.218 57.634 56.400 0.026 0.000 0.821 61 E CB -0.055 29.733 29.700 0.146 0.000 0.750 61 E HN 0.628 nan 8.360 nan 0.000 0.477 62 H N -0.646 118.419 119.070 -0.007 0.000 2.428 62 H HA 0.022 3.283 4.556 -2.159 0.000 0.296 62 H C 1.467 176.767 175.328 -0.047 0.000 1.062 62 H CA 0.997 57.031 56.048 -0.025 0.000 1.350 62 H CB -0.147 29.610 29.762 -0.009 0.000 1.403 62 H HN 0.259 nan 8.280 nan 0.000 0.533 63 E N 0.853 120.701 120.200 -0.587 0.000 2.072 63 E HA -0.055 2.998 4.350 -2.161 0.000 0.190 63 E C 2.532 179.003 176.600 -0.214 0.000 0.982 63 E CA 0.942 57.124 56.400 -0.362 0.000 0.803 63 E CB 0.264 29.716 29.700 -0.414 0.000 0.755 63 E HN 0.216 nan 8.360 nan 0.000 0.453 64 V N 0.846 120.645 119.914 -0.192 0.000 2.287 64 V HA -0.225 2.599 4.120 -2.161 0.000 0.248 64 V C 2.349 178.337 176.094 -0.178 0.000 1.053 64 V CA 2.083 64.296 62.300 -0.144 0.000 1.027 64 V CB -0.913 30.843 31.823 -0.111 0.000 0.646 64 V HN 0.403 nan 8.190 nan 0.000 0.447 65 G N -1.089 107.595 108.800 -0.193 0.000 2.408 65 G HA2 -0.256 2.408 3.960 -2.161 0.000 0.217 65 G HA3 -0.256 2.408 3.960 -2.161 0.000 0.217 65 G C 1.537 176.369 174.900 -0.113 0.000 1.150 65 G CA 0.813 45.807 45.100 -0.177 0.000 0.776 65 G HN 0.556 nan 8.290 nan 0.000 0.542 66 E N 0.570 120.717 120.200 -0.089 0.000 2.077 66 E HA -0.099 2.954 4.350 -2.161 0.000 0.193 66 E C 2.752 179.309 176.600 -0.071 0.000 0.989 66 E CA 1.067 57.429 56.400 -0.064 0.000 0.800 66 E CB -0.202 29.467 29.700 -0.052 0.000 0.746 66 E HN 0.334 nan 8.360 nan 0.000 0.452 67 A N 1.046 123.813 122.820 -0.089 0.000 1.898 67 A HA -0.111 2.912 4.320 -2.161 0.000 0.216 67 A C 2.175 179.722 177.584 -0.063 0.000 1.181 67 A CA 1.078 53.068 52.037 -0.079 0.000 0.620 67 A CB -0.515 18.428 19.000 -0.094 0.000 0.819 67 A HN 0.302 nan 8.150 nan 0.000 0.442 68 I N -0.927 119.600 120.570 -0.073 0.000 2.252 68 I HA -0.251 2.622 4.170 -2.161 0.000 0.245 68 I C 2.770 178.854 176.117 -0.055 0.000 1.102 68 I CA 1.279 62.543 61.300 -0.059 0.000 1.385 68 I CB -0.337 37.610 38.000 -0.088 0.000 1.064 68 I HN 0.285 nan 8.210 nan 0.000 0.414 69 R N 0.481 120.941 120.500 -0.067 0.000 2.096 69 R HA -0.213 2.830 4.340 -2.161 0.000 0.235 69 R C 2.214 178.491 176.300 -0.038 0.000 1.127 69 R CA 1.554 57.622 56.100 -0.054 0.000 0.968 69 R CB -0.302 29.965 30.300 -0.057 0.000 0.861 69 R HN 0.422 nan 8.270 nan 0.000 0.440 70 E N 0.826 121.003 120.200 -0.038 0.000 2.106 70 E HA -0.171 2.882 4.350 -2.161 0.000 0.192 70 E C 1.468 178.054 176.600 -0.023 0.000 0.984 70 E CA 1.047 57.428 56.400 -0.030 0.000 0.806 70 E CB 0.274 29.954 29.700 -0.034 0.000 0.750 70 E HN 0.009 nan 8.360 nan 0.000 0.458 71 K N 0.281 120.667 120.400 -0.023 0.000 2.217 71 K HA -0.013 3.010 4.320 -2.161 0.000 0.202 71 K C 2.055 178.652 176.600 -0.006 0.000 1.051 71 K CA 0.655 56.935 56.287 -0.012 0.000 0.952 71 K CB -0.029 32.467 32.500 -0.007 0.000 0.736 71 K HN 0.343 nan 8.250 nan 0.000 0.453 72 I N 0.578 121.141 120.570 -0.011 0.000 2.333 72 I HA -0.162 2.712 4.170 -2.161 0.000 0.246 72 I C 2.319 178.432 176.117 -0.007 0.000 1.106 72 I CA 0.713 62.009 61.300 -0.007 0.000 1.411 72 I CB -0.303 37.689 38.000 -0.014 0.000 1.082 72 I HN -0.023 nan 8.210 nan 0.000 0.420 73 A N 1.511 124.323 122.820 -0.013 0.000 1.908 73 A HA -0.238 2.785 4.320 -2.161 0.000 0.218 73 A C 2.119 179.699 177.584 -0.007 0.000 1.181 73 A CA 2.000 54.031 52.037 -0.011 0.000 0.627 73 A CB -0.702 18.289 19.000 -0.015 0.000 0.818 73 A HN 0.654 nan 8.150 nan 0.000 0.445 74 E N -1.617 118.579 120.200 -0.007 0.000 2.502 74 E HA 0.318 3.371 4.350 -2.161 0.000 0.194 74 E C 1.031 177.630 176.600 -0.001 0.000 1.062 74 E CA 0.536 56.933 56.400 -0.005 0.000 0.867 74 E CB -0.361 29.335 29.700 -0.006 0.000 0.888 74 E HN 0.837 nan 8.360 nan 0.000 0.510 75 G N 1.915 110.715 108.800 0.001 0.000 2.157 75 G HA2 -0.365 2.299 3.960 -2.161 0.000 0.248 75 G HA3 -0.365 2.299 3.960 -2.161 0.000 0.248 75 G C 0.944 175.849 174.900 0.008 0.000 0.979 75 G CA 0.452 45.554 45.100 0.005 0.000 0.650 75 G HN 0.274 nan 8.290 nan 0.000 0.529 76 K N 0.342 120.746 120.400 0.007 0.000 2.097 76 K HA 0.256 3.279 4.320 -2.161 0.000 0.206 76 K C 1.195 177.806 176.600 0.018 0.000 1.049 76 K CA 2.092 58.385 56.287 0.011 0.000 0.933 76 K CB -0.033 32.472 32.500 0.008 0.000 0.717 76 K HN 1.379 nan 8.250 nan 0.000 0.442 77 V N -2.489 117.436 119.914 0.019 0.000 3.120 77 V HA 0.540 3.363 4.120 -2.161 0.000 0.303 77 V C -0.944 175.165 176.094 0.025 0.000 1.238 77 V CA -1.368 60.948 62.300 0.027 0.000 1.008 77 V CB 1.880 33.726 31.823 0.040 0.000 1.064 77 V HN -0.007 nan 8.190 nan 0.000 0.434 78 R N 0.580 121.099 120.500 0.031 0.000 2.532 78 R HA 0.552 3.595 4.340 -2.161 0.000 0.272 78 R C 1.115 177.439 176.300 0.040 0.000 1.032 78 R CA -0.785 55.334 56.100 0.031 0.000 1.089 78 R CB 0.895 31.215 30.300 0.034 0.000 1.098 78 R HN 0.852 nan 8.270 nan 0.000 0.526 79 R N 1.951 122.474 120.500 0.038 0.000 2.117 79 R HA -0.211 2.833 4.340 -2.161 0.000 0.243 79 R C 1.498 177.849 176.300 0.086 0.000 1.143 79 R CA 2.365 58.486 56.100 0.037 0.000 0.968 79 R CB -0.270 30.054 30.300 0.040 0.000 0.863 79 R HN 0.817 nan 8.270 nan 0.000 0.444 80 E N -0.879 119.386 120.200 0.108 0.000 2.338 80 E HA -0.168 2.886 4.350 -2.161 0.000 0.197 80 E C 0.490 177.157 176.600 0.111 0.000 1.007 80 E CA 1.279 57.754 56.400 0.126 0.000 0.849 80 E CB -0.113 29.641 29.700 0.091 0.000 0.774 80 E HN 0.403 nan 8.360 nan 0.000 0.506 81 D N 0.535 120.989 120.400 0.090 0.000 2.348 81 D HA 0.075 3.418 4.640 -2.161 0.000 0.211 81 D C 0.418 176.794 176.300 0.126 0.000 0.998 81 D CA 0.289 54.342 54.000 0.089 0.000 0.873 81 D CB 0.482 41.321 40.800 0.063 0.000 0.925 81 D HN 0.185 nan 8.370 nan 0.000 0.524 82 I N 0.969 121.618 120.570 0.131 0.000 2.392 82 I HA 0.221 3.095 4.170 -2.161 0.000 0.295 82 I C -0.418 175.831 176.117 0.220 0.000 0.985 82 I CA -0.769 60.632 61.300 0.168 0.000 1.221 82 I CB 1.052 39.114 38.000 0.104 0.000 1.366 82 I HN -0.228 nan 8.210 nan 0.000 0.467 83 F N 8.237 128.260 119.950 0.122 0.000 2.427 83 F HA 0.405 4.829 4.527 -0.171 0.000 0.348 83 F C -1.170 174.719 175.800 0.150 0.000 1.125 83 F CA -0.726 57.322 58.000 0.080 0.000 0.989 83 F CB 0.920 39.903 39.000 -0.029 0.000 1.165 83 F HN 0.346 nan 8.300 nan 0.000 0.442 84 Y N 6.511 126.695 120.300 -0.194 0.000 2.364 84 Y HA 0.545 3.802 4.550 -2.156 0.000 0.340 84 Y C -1.208 174.612 175.900 -0.132 0.000 0.975 84 Y CA -1.430 56.656 58.100 -0.023 0.000 1.089 84 Y CB 1.266 39.702 38.460 -0.040 0.000 1.192 84 Y HN 0.788 nan 8.280 nan 0.000 0.454 85 C N 6.139 124.983 119.300 -0.761 0.000 2.322 85 C HA 0.944 4.107 4.460 -2.161 0.000 0.324 85 C C 0.365 174.890 174.990 -0.775 0.000 1.284 85 C CA 0.132 58.851 59.018 -0.499 0.000 1.606 85 C CB -0.737 27.006 27.740 0.004 0.000 2.251 85 C HN 1.100 nan 8.230 nan 0.000 0.502 86 G N 4.415 113.043 108.800 -0.287 0.000 2.537 86 G HA2 0.732 3.395 3.960 -2.161 0.000 0.323 86 G HA3 0.732 3.395 3.960 -2.161 0.000 0.323 86 G C -1.588 173.321 174.900 0.016 0.000 1.207 86 G CA -0.570 44.544 45.100 0.023 0.000 0.976 86 G HN 0.829 nan 8.290 nan 0.000 0.487 87 K N -0.428 119.952 120.400 -0.033 0.000 2.426 87 K HA 0.446 3.470 4.320 -2.161 0.000 0.251 87 K C -1.655 174.814 176.600 -0.218 0.000 0.941 87 K CA -0.909 55.237 56.287 -0.234 0.000 0.808 87 K CB 2.920 35.359 32.500 -0.102 0.000 1.265 87 K HN 0.284 nan 8.250 nan 0.000 0.432 88 L N 3.137 124.138 121.223 -0.370 0.000 2.259 88 L HA 0.294 3.337 4.340 -2.161 0.000 0.288 88 L C -0.424 176.532 176.870 0.144 0.000 1.051 88 L CA -0.210 54.559 54.840 -0.118 0.000 0.824 88 L CB 0.335 42.242 42.059 -0.253 0.000 1.206 88 L HN 0.650 nan 8.230 nan 0.000 0.429 89 W N 4.974 126.271 121.300 -0.006 0.000 2.079 89 W HA 0.204 3.564 4.660 -2.165 0.000 0.354 89 W C 0.949 177.357 176.519 -0.184 0.000 1.302 89 W CA -0.187 57.120 57.345 -0.065 0.000 1.281 89 W CB 1.245 30.671 29.460 -0.057 0.000 1.165 89 W HN 0.785 nan 8.180 nan 0.000 0.603 90 A N 1.491 123.166 122.820 -1.907 0.000 2.032 90 A HA -0.257 2.766 4.320 -2.161 0.000 0.221 90 A C 1.747 178.590 177.584 -1.235 0.000 1.165 90 A CA 2.400 53.187 52.037 -2.083 0.000 0.645 90 A CB -1.268 16.029 19.000 -2.838 0.000 0.807 90 A HN 0.684 nan 8.150 nan 0.000 0.453 91 T N -3.521 110.594 114.554 -0.730 0.000 3.169 91 T HA 0.138 3.191 4.350 -2.161 0.000 0.250 91 T C 0.320 174.959 174.700 -0.102 0.000 1.111 91 T CA 0.751 62.734 62.100 -0.195 0.000 1.010 91 T CB -0.424 68.514 68.868 0.117 0.000 0.984 91 T HN 0.435 nan 8.240 nan 0.000 0.537 92 N N 0.029 118.666 118.700 -0.106 0.000 2.305 92 N HA 0.244 3.687 4.740 -2.161 0.000 0.248 92 N C 0.536 176.114 175.510 0.114 0.000 1.290 92 N CA -0.433 52.636 53.050 0.031 0.000 0.873 92 N CB 0.097 38.642 38.487 0.098 0.000 1.261 92 N HN 0.520 nan 8.380 nan 0.000 0.504 93 H N -0.737 118.240 119.070 -0.155 0.000 2.548 93 H HA 0.144 3.403 4.556 -2.161 0.000 0.268 93 H C 0.111 175.384 175.328 -0.092 0.000 0.975 93 H CA -0.056 55.917 56.048 -0.124 0.000 1.195 93 H CB 0.726 30.393 29.762 -0.159 0.000 1.397 93 H HN -0.029 nan 8.280 nan 0.000 0.572 94 V N 3.203 123.114 119.914 -0.006 0.000 2.557 94 V HA -0.092 2.731 4.120 -2.161 0.000 0.301 94 V C -1.216 174.886 176.094 0.013 0.000 1.026 94 V CA -0.570 61.720 62.300 -0.016 0.000 1.137 94 V CB 1.127 32.923 31.823 -0.045 0.000 0.917 94 V HN 0.179 nan 8.190 nan 0.000 0.484 95 P HA -0.220 nan 4.420 nan 0.000 0.219 95 P C 1.310 178.614 177.300 0.007 0.000 1.161 95 P CA 1.425 64.534 63.100 0.015 0.000 0.909 95 P CB 0.202 31.916 31.700 0.023 0.000 0.793 96 E N -1.735 118.471 120.200 0.010 0.000 2.333 96 E HA -0.099 2.954 4.350 -2.161 0.000 0.198 96 E C 1.842 178.443 176.600 0.001 0.000 1.007 96 E CA 1.054 57.456 56.400 0.005 0.000 0.845 96 E CB -0.782 28.924 29.700 0.009 0.000 0.766 96 E HN 0.365 nan 8.360 nan 0.000 0.507 97 M N -0.687 118.917 119.600 0.005 0.000 2.510 97 M HA 0.004 3.188 4.480 -2.161 0.000 0.256 97 M C 1.702 178.012 176.300 0.016 0.000 1.132 97 M CA 0.186 55.490 55.300 0.007 0.000 1.105 97 M CB 0.359 32.964 32.600 0.008 0.000 1.375 97 M HN -0.003 nan 8.290 nan 0.000 0.477 98 V N 0.888 120.814 119.914 0.019 0.000 2.219 98 V HA -0.337 2.486 4.120 -2.161 0.000 0.248 98 V C 2.383 178.493 176.094 0.027 0.000 1.053 98 V CA 2.354 64.678 62.300 0.040 0.000 1.009 98 V CB -0.805 31.028 31.823 0.017 0.000 0.636 98 V HN 0.489 nan 8.190 nan 0.000 0.445 99 R N 0.518 121.010 120.500 -0.014 0.000 2.096 99 R HA -0.175 2.869 4.340 -2.161 0.000 0.240 99 R C -0.040 176.225 176.300 -0.057 0.000 1.139 99 R CA 2.231 58.302 56.100 -0.048 0.000 0.952 99 R CB -1.380 28.889 30.300 -0.051 0.000 0.854 99 R HN 0.440 nan 8.270 nan 0.000 0.436 100 P HA -0.064 nan 4.420 nan 0.000 0.218 100 P C 0.769 178.030 177.300 -0.065 0.000 1.149 100 P CA 1.537 64.607 63.100 -0.050 0.000 0.817 100 P CB 0.035 31.715 31.700 -0.034 0.000 0.785 101 T N -0.187 114.345 114.554 -0.036 0.000 2.777 101 T HA -0.115 2.938 4.350 -2.161 0.000 0.266 101 T C 1.623 176.293 174.700 -0.051 0.000 1.040 101 T CA 0.905 62.987 62.100 -0.030 0.000 1.141 101 T CB -0.810 68.097 68.868 0.066 0.000 0.868 101 T HN 0.017 nan 8.240 nan 0.000 0.444 102 L N 1.600 122.767 121.223 -0.094 0.000 2.056 102 L HA 0.032 3.075 4.340 -2.161 0.000 0.207 102 L C 2.181 178.904 176.870 -0.244 0.000 1.078 102 L CA 1.755 56.390 54.840 -0.342 0.000 0.749 102 L CB -0.728 40.997 42.059 -0.556 0.000 0.901 102 L HN 0.226 nan 8.230 nan 0.000 0.433 103 E N -0.437 119.664 120.200 -0.166 0.000 2.110 103 E HA -0.262 2.791 4.350 -2.161 0.000 0.193 103 E C 2.221 178.751 176.600 -0.117 0.000 0.988 103 E CA 1.086 57.410 56.400 -0.127 0.000 0.804 103 E CB -0.313 29.331 29.700 -0.095 0.000 0.745 103 E HN 0.461 nan 8.360 nan 0.000 0.458 104 R N 0.858 121.277 120.500 -0.135 0.000 2.081 104 R HA -0.121 2.922 4.340 -2.161 0.000 0.235 104 R C 2.012 178.231 176.300 -0.135 0.000 1.131 104 R CA 1.702 57.708 56.100 -0.157 0.000 0.960 104 R CB -0.411 29.733 30.300 -0.260 0.000 0.856 104 R HN 0.060 nan 8.270 nan 0.000 0.436 105 T N 1.797 116.274 114.554 -0.128 0.000 2.788 105 T HA -0.046 3.007 4.350 -2.161 0.000 0.268 105 T C 1.839 176.515 174.700 -0.040 0.000 1.044 105 T CA 1.257 63.342 62.100 -0.024 0.000 1.139 105 T CB -0.069 68.826 68.868 0.044 0.000 0.867 105 T HN 0.194 nan 8.240 nan 0.000 0.454 106 L N 0.222 121.391 121.223 -0.090 0.000 2.093 106 L HA -0.045 2.998 4.340 -2.161 0.000 0.208 106 L C 2.809 179.635 176.870 -0.073 0.000 1.085 106 L CA 1.323 56.106 54.840 -0.094 0.000 0.755 106 L CB -0.414 41.583 42.059 -0.104 0.000 0.904 106 L HN 0.161 nan 8.230 nan 0.000 0.435 107 R N -0.815 119.649 120.500 -0.060 0.000 2.115 107 R HA -0.067 2.976 4.340 -2.161 0.000 0.226 107 R C 2.216 178.505 176.300 -0.017 0.000 1.100 107 R CA 0.758 56.833 56.100 -0.041 0.000 0.980 107 R CB -0.191 30.085 30.300 -0.041 0.000 0.875 107 R HN 0.170 nan 8.270 nan 0.000 0.445 108 V N 1.206 121.124 119.914 0.007 0.000 2.453 108 V HA -0.167 2.656 4.120 -2.161 0.000 0.247 108 V C 2.101 178.210 176.094 0.025 0.000 1.048 108 V CA 1.490 63.828 62.300 0.064 0.000 1.049 108 V CB -0.243 31.684 31.823 0.174 0.000 0.672 108 V HN 0.269 nan 8.190 nan 0.000 0.457 109 L N -1.097 120.103 121.223 -0.039 0.000 2.240 109 L HA 0.012 3.055 4.340 -2.161 0.000 0.211 109 L C 1.127 177.938 176.870 -0.099 0.000 1.106 109 L CA 0.627 55.398 54.840 -0.116 0.000 0.793 109 L CB -0.344 41.585 42.059 -0.216 0.000 0.927 109 L HN 0.377 nan 8.230 nan 0.000 0.446 110 Q N 0.252 120.007 119.800 -0.074 0.000 2.470 110 Q HA -0.157 2.886 4.340 -2.161 0.000 0.290 110 Q C -0.824 175.124 176.000 -0.087 0.000 1.353 110 Q CA 0.305 56.069 55.803 -0.065 0.000 0.787 110 Q CB -1.619 27.090 28.738 -0.048 0.000 1.158 110 Q HN 0.417 nan 8.270 nan 0.000 0.426 111 L N -1.101 120.054 121.223 -0.113 0.000 2.309 111 L HA 0.396 3.439 4.340 -2.161 0.000 0.261 111 L C 0.906 177.707 176.870 -0.115 0.000 1.021 111 L CA -0.999 53.753 54.840 -0.147 0.000 0.823 111 L CB 1.219 43.135 42.059 -0.238 0.000 1.366 111 L HN -0.048 nan 8.230 nan 0.000 0.423 112 D N -0.242 120.103 120.400 -0.091 0.000 2.277 112 D HA 0.017 3.361 4.640 -2.161 0.000 0.208 112 D C -0.621 175.745 176.300 0.111 0.000 0.962 112 D CA 1.391 55.411 54.000 0.034 0.000 0.865 112 D CB 0.344 41.234 40.800 0.151 0.000 0.939 112 D HN 0.414 nan 8.370 nan 0.000 0.510 113 Y N -2.134 118.120 120.300 -0.077 0.000 2.741 113 Y HA 0.435 3.679 4.550 -2.177 0.000 0.339 113 Y C -1.201 174.653 175.900 -0.077 0.000 1.226 113 Y CA -1.741 56.302 58.100 -0.094 0.000 1.072 113 Y CB 0.748 39.151 38.460 -0.095 0.000 1.331 113 Y HN -0.243 nan 8.280 nan 0.000 0.453 114 V N -1.488 118.429 119.914 0.006 0.000 2.667 114 V HA 0.523 3.347 4.120 -2.161 0.000 0.308 114 V C -0.413 175.702 176.094 0.035 0.000 1.048 114 V CA -0.469 61.816 62.300 -0.026 0.000 0.928 114 V CB 1.838 33.689 31.823 0.046 0.000 1.004 114 V HN 0.930 nan 8.190 nan 0.000 0.444 115 D N 1.686 121.979 120.400 -0.178 0.000 2.183 115 D HA 0.147 3.491 4.640 -2.161 0.000 0.203 115 D C 0.089 176.152 176.300 -0.395 0.000 0.969 115 D CA 1.360 55.134 54.000 -0.376 0.000 0.842 115 D CB 0.186 40.356 40.800 -1.050 0.000 0.957 115 D HN 0.452 nan 8.370 nan 0.000 0.484 116 L N -0.471 120.543 121.223 -0.349 0.000 2.493 116 L HA 0.433 3.476 4.340 -2.161 0.000 0.265 116 L C -2.189 174.708 176.870 0.044 0.000 0.954 116 L CA -1.104 53.670 54.840 -0.111 0.000 0.844 116 L CB 1.739 43.783 42.059 -0.026 0.000 1.302 116 L HN -0.160 nan 8.230 nan 0.000 0.405 117 Y N 5.682 125.934 120.300 -0.079 0.000 2.361 117 Y HA 0.765 4.013 4.550 -2.171 0.000 0.337 117 Y C -0.727 175.153 175.900 -0.033 0.000 0.965 117 Y CA -1.216 56.846 58.100 -0.063 0.000 1.091 117 Y CB 1.505 39.919 38.460 -0.075 0.000 1.182 117 Y HN 0.612 nan 8.280 nan 0.000 0.450 118 I N 3.540 123.923 120.570 -0.312 0.000 2.828 118 I HA 0.582 3.455 4.170 -2.161 0.000 0.302 118 I C -1.041 174.887 176.117 -0.314 0.000 1.101 118 I CA -1.245 59.925 61.300 -0.218 0.000 1.031 118 I CB 2.548 40.496 38.000 -0.087 0.000 1.231 118 I HN 0.470 nan 8.210 nan 0.000 0.427 119 I N 3.250 123.702 120.570 -0.198 0.000 2.505 119 I HA 0.032 2.905 4.170 -2.161 0.000 0.287 119 I C 1.360 177.461 176.117 -0.027 0.000 1.104 119 I CA 0.382 61.590 61.300 -0.152 0.000 1.387 119 I CB 0.856 38.799 38.000 -0.094 0.000 1.404 119 I HN 0.842 nan 8.210 nan 0.000 0.528 120 E N 5.379 125.599 120.200 0.033 0.000 2.058 120 E HA -0.151 2.902 4.350 -2.161 0.000 0.194 120 E C 0.085 176.776 176.600 0.152 0.000 0.997 120 E CA 1.107 57.583 56.400 0.127 0.000 0.801 120 E CB 0.391 30.258 29.700 0.277 0.000 0.746 120 E HN 0.560 nan 8.360 nan 0.000 0.450 121 V N -3.926 116.034 119.914 0.077 0.000 3.049 121 V HA 0.322 3.145 4.120 -2.161 0.000 0.309 121 V C -2.358 173.744 176.094 0.013 0.000 1.148 121 V CA -1.526 60.761 62.300 -0.021 0.000 0.990 121 V CB 1.791 33.411 31.823 -0.338 0.000 1.039 121 V HN -0.115 nan 8.190 nan 0.000 0.430 122 P HA 0.068 nan 4.420 nan 0.000 0.237 122 P C 0.338 177.422 177.300 -0.360 0.000 1.178 122 P CA 0.534 63.384 63.100 -0.417 0.000 0.766 122 P CB 0.217 31.301 31.700 -1.026 0.000 0.876 123 M N 0.232 119.491 119.600 -0.568 0.000 2.277 123 M HA 0.474 3.657 4.480 -2.161 0.000 0.350 123 M C 0.279 176.058 176.300 -0.868 0.000 1.180 123 M CA -0.631 54.110 55.300 -0.931 0.000 1.103 123 M CB 1.610 33.312 32.600 -1.497 0.000 1.577 123 M HN -0.183 nan 8.290 nan 0.000 0.459 124 A N 3.809 126.379 122.820 -0.416 0.000 2.304 124 A HA 0.821 3.845 4.320 -2.161 0.000 0.323 124 A C -1.071 176.549 177.584 0.060 0.000 1.195 124 A CA -0.559 51.256 52.037 -0.370 0.000 0.826 124 A CB 0.523 19.511 19.000 -0.019 0.000 1.184 124 A HN 0.831 nan 8.150 nan 0.000 0.496 125 F N 0.741 120.473 119.950 -0.365 0.000 2.541 125 F HA 0.401 3.633 4.527 -2.158 0.000 0.331 125 F C 0.894 176.691 175.800 -0.005 0.000 1.057 125 F CA -1.229 56.715 58.000 -0.093 0.000 0.975 125 F CB 1.542 40.448 39.000 -0.158 0.000 1.246 125 F HN 0.507 nan 8.300 nan 0.000 0.484 126 K N 2.577 123.174 120.400 0.328 0.000 2.466 126 K HA 0.060 3.083 4.320 -2.161 0.000 0.278 126 K C -2.496 174.190 176.600 0.144 0.000 1.048 126 K CA -1.205 55.231 56.287 0.249 0.000 1.088 126 K CB 0.328 32.949 32.500 0.202 0.000 0.884 126 K HN 0.077 nan 8.250 nan 0.000 0.478 127 P HA 0.087 nan 4.420 nan 0.000 0.267 127 P C -0.388 176.954 177.300 0.070 0.000 1.205 127 P CA 0.032 63.144 63.100 0.020 0.000 0.765 127 P CB 1.181 32.860 31.700 -0.035 0.000 0.828 128 G N 2.335 111.182 108.800 0.078 0.000 2.317 128 G HA2 0.049 2.713 3.960 -2.161 0.000 0.293 128 G HA3 0.049 2.713 3.960 -2.161 0.000 0.293 128 G C -0.339 174.617 174.900 0.092 0.000 1.287 128 G CA -0.561 44.588 45.100 0.081 0.000 0.850 128 G HN 0.291 nan 8.290 nan 0.000 0.515 129 D N -0.207 120.241 120.400 0.081 0.000 2.144 129 D HA 0.101 3.445 4.640 -2.161 0.000 0.200 129 D C 0.961 177.318 176.300 0.094 0.000 0.978 129 D CA 1.125 55.175 54.000 0.084 0.000 0.833 129 D CB 0.245 41.084 40.800 0.065 0.000 0.961 129 D HN 0.396 nan 8.370 nan 0.000 0.470 130 E N 0.682 120.939 120.200 0.095 0.000 2.324 130 E HA 0.044 3.097 4.350 -2.161 0.000 0.271 130 E C 0.954 177.635 176.600 0.134 0.000 1.028 130 E CA -0.107 56.352 56.400 0.098 0.000 0.890 130 E CB 0.509 30.271 29.700 0.103 0.000 1.004 130 E HN 0.345 nan 8.360 nan 0.000 0.431 131 I N 1.475 122.063 120.570 0.030 0.000 3.251 131 I HA 0.083 2.956 4.170 -2.161 0.000 0.277 131 I C -0.168 176.044 176.117 0.159 0.000 1.268 131 I CA 0.335 61.639 61.300 0.006 0.000 1.449 131 I CB -0.040 37.644 38.000 -0.527 0.000 1.083 131 I HN 0.332 nan 8.210 nan 0.000 0.464 132 Y N 2.474 123.040 120.300 0.443 0.000 2.748 132 Y HA 0.487 3.740 4.550 -2.162 0.000 0.359 132 Y C -2.535 173.472 175.900 0.178 0.000 1.030 132 Y CA -2.574 55.827 58.100 0.501 0.000 1.169 132 Y CB 0.733 39.440 38.460 0.410 0.000 1.127 132 Y HN -0.076 nan 8.280 nan 0.000 0.644 133 P HA 0.125 nan 4.420 nan 0.000 0.264 133 P C -0.547 176.712 177.300 -0.069 0.000 1.236 133 P CA 0.320 63.491 63.100 0.117 0.000 0.811 133 P CB 0.388 32.183 31.700 0.159 0.000 0.840 134 R N 2.540 122.936 120.500 -0.173 0.000 2.514 134 R HA 0.229 3.272 4.340 -2.161 0.000 0.296 134 R C -0.025 176.167 176.300 -0.180 0.000 1.012 134 R CA -0.763 55.145 56.100 -0.319 0.000 0.897 134 R CB 1.469 31.418 30.300 -0.586 0.000 1.184 134 R HN 0.425 nan 8.270 nan 0.000 0.440 135 D N 0.964 121.278 120.400 -0.143 0.000 2.356 135 D HA -0.089 3.254 4.640 -2.161 0.000 0.258 135 D C 1.029 177.275 176.300 -0.089 0.000 1.279 135 D CA -0.280 53.666 54.000 -0.090 0.000 1.016 135 D CB 0.585 41.344 40.800 -0.069 0.000 1.107 135 D HN 0.575 nan 8.370 nan 0.000 0.544 136 E N -0.322 119.841 120.200 -0.060 0.000 2.065 136 E HA -0.328 2.725 4.350 -2.161 0.000 0.201 136 E C 0.887 177.453 176.600 -0.057 0.000 1.016 136 E CA 1.328 57.698 56.400 -0.050 0.000 0.818 136 E CB -0.760 28.920 29.700 -0.034 0.000 0.749 136 E HN 0.397 nan 8.360 nan 0.000 0.453 137 N N 1.049 119.715 118.700 -0.057 0.000 2.551 137 N HA 0.005 3.448 4.740 -2.161 0.000 0.199 137 N C 1.009 176.475 175.510 -0.074 0.000 1.277 137 N CA 0.955 53.974 53.050 -0.052 0.000 0.870 137 N CB 0.557 39.020 38.487 -0.040 0.000 1.028 137 N HN 0.535 nan 8.380 nan 0.000 0.452 138 G N 0.684 109.417 108.800 -0.112 0.000 2.205 138 G HA2 -0.344 2.319 3.960 -2.161 0.000 0.269 138 G HA3 -0.344 2.319 3.960 -2.161 0.000 0.269 138 G C 0.344 175.094 174.900 -0.249 0.000 0.977 138 G CA 0.400 45.394 45.100 -0.177 0.000 0.652 138 G HN 0.377 nan 8.290 nan 0.000 0.539 139 K N -0.023 120.276 120.400 -0.168 0.000 2.355 139 K HA 0.187 3.211 4.320 -2.161 0.000 0.270 139 K C -0.122 176.343 176.600 -0.225 0.000 1.003 139 K CA -0.484 55.728 56.287 -0.125 0.000 0.957 139 K CB 0.157 32.610 32.500 -0.077 0.000 0.939 139 K HN 0.189 nan 8.250 nan 0.000 0.482 140 W N 4.487 125.676 121.300 -0.185 0.000 2.311 140 W HA 0.248 3.612 4.660 -2.161 0.000 0.310 140 W C 0.086 176.336 176.519 -0.448 0.000 1.274 140 W CA -0.478 56.707 57.345 -0.268 0.000 1.215 140 W CB 0.433 29.755 29.460 -0.231 0.000 1.227 140 W HN 0.266 nan 8.180 nan 0.000 0.523 141 L N 5.817 126.999 121.223 -0.069 0.000 2.302 141 L HA 0.266 3.310 4.340 -2.161 0.000 0.285 141 L C 0.195 177.121 176.870 0.093 0.000 1.090 141 L CA -0.561 54.256 54.840 -0.038 0.000 0.866 141 L CB -0.624 41.446 42.059 0.018 0.000 1.244 141 L HN 0.507 nan 8.230 nan 0.000 0.435 142 Y N 1.813 122.131 120.300 0.030 0.000 2.370 142 Y HA 0.326 3.580 4.550 -2.160 0.000 0.377 142 Y C 0.662 176.671 175.900 0.181 0.000 1.371 142 Y CA -0.863 57.294 58.100 0.094 0.000 1.756 142 Y CB 0.785 39.270 38.460 0.042 0.000 1.693 142 Y HN 0.432 nan 8.280 nan 0.000 0.595 143 H N 0.451 119.692 119.070 0.285 0.000 3.121 143 H HA 0.128 3.388 4.556 -2.160 0.000 0.337 143 H C -1.483 173.905 175.328 0.101 0.000 1.198 143 H CA -1.002 55.137 56.048 0.152 0.000 1.274 143 H CB 1.830 31.672 29.762 0.133 0.000 1.954 143 H HN 0.584 nan 8.280 nan 0.000 0.531 144 K N 2.845 123.238 120.400 -0.011 0.000 2.436 144 K HA 0.183 3.206 4.320 -2.161 0.000 0.282 144 K C -0.470 176.276 176.600 0.243 0.000 1.044 144 K CA 0.062 56.391 56.287 0.069 0.000 1.028 144 K CB 0.420 32.901 32.500 -0.032 0.000 0.919 144 K HN 0.416 nan 8.250 nan 0.000 0.474 145 S N 3.248 119.050 115.700 0.170 0.000 2.632 145 S HA 0.184 3.358 4.470 -2.161 0.000 0.271 145 S C -0.068 174.595 174.600 0.105 0.000 1.260 145 S CA -0.771 57.524 58.200 0.158 0.000 1.010 145 S CB 0.813 64.091 63.200 0.131 0.000 0.965 145 S HN 0.742 nan 8.310 nan 0.000 0.534 146 N N 1.573 120.331 118.700 0.097 0.000 2.732 146 N HA 0.161 3.604 4.740 -2.161 0.000 0.235 146 N C 0.504 176.058 175.510 0.073 0.000 1.466 146 N CA -0.104 52.990 53.050 0.073 0.000 0.751 146 N CB -0.265 38.270 38.487 0.081 0.000 1.317 146 N HN 0.495 nan 8.380 nan 0.000 0.525 147 L N -0.247 121.011 121.223 0.057 0.000 2.021 147 L HA -0.294 2.749 4.340 -2.161 0.000 0.215 147 L C 2.115 179.072 176.870 0.145 0.000 1.074 147 L CA 1.576 56.470 54.840 0.090 0.000 0.760 147 L CB -0.657 41.436 42.059 0.057 0.000 0.889 147 L HN 0.448 nan 8.230 nan 0.000 0.433 148 C N -0.195 119.171 119.300 0.110 0.000 2.413 148 C HA -0.189 2.974 4.460 -2.161 0.000 0.276 148 C C 3.191 178.281 174.990 0.167 0.000 1.236 148 C CA 0.838 59.939 59.018 0.139 0.000 1.735 148 C CB -1.108 26.682 27.740 0.083 0.000 2.031 148 C HN 0.650 nan 8.230 nan 0.000 0.474 149 A N -0.147 122.742 122.820 0.114 0.000 1.898 149 A HA -0.156 2.867 4.320 -2.161 0.000 0.216 149 A C 2.190 179.827 177.584 0.087 0.000 1.181 149 A CA 2.410 54.502 52.037 0.091 0.000 0.620 149 A CB -1.063 17.980 19.000 0.070 0.000 0.819 149 A HN 0.566 nan 8.150 nan 0.000 0.442 150 T N -1.418 113.190 114.554 0.090 0.000 2.788 150 T HA -0.167 2.886 4.350 -2.161 0.000 0.268 150 T C 1.602 176.348 174.700 0.076 0.000 1.044 150 T CA 1.025 63.152 62.100 0.046 0.000 1.139 150 T CB -0.311 68.541 68.868 -0.025 0.000 0.867 150 T HN 0.681 nan 8.240 nan 0.000 0.454 151 W N 2.100 123.387 121.300 -0.021 0.000 2.358 151 W HA -0.108 3.250 4.660 -2.171 0.000 0.303 151 W C 1.819 178.347 176.519 0.015 0.000 1.208 151 W CA 1.122 58.463 57.345 -0.008 0.000 1.274 151 W CB -0.087 29.379 29.460 0.009 0.000 1.138 151 W HN 0.410 nan 8.180 nan 0.000 0.515 152 E N 0.230 120.468 120.200 0.062 0.000 2.110 152 E HA -0.190 2.864 4.350 -2.161 0.000 0.193 152 E C 2.316 178.861 176.600 -0.091 0.000 0.988 152 E CA 1.340 57.730 56.400 -0.016 0.000 0.804 152 E CB -0.359 29.370 29.700 0.047 0.000 0.745 152 E HN 0.219 nan 8.360 nan 0.000 0.458 153 A N 0.788 123.562 122.820 -0.076 0.000 2.014 153 A HA -0.117 2.906 4.320 -2.161 0.000 0.218 153 A C 2.086 179.586 177.584 -0.139 0.000 1.163 153 A CA 0.890 52.881 52.037 -0.078 0.000 0.652 153 A CB -0.150 18.827 19.000 -0.039 0.000 0.808 153 A HN 0.108 nan 8.150 nan 0.000 0.449 154 M N -0.373 119.075 119.600 -0.253 0.000 2.200 154 M HA -0.089 3.095 4.480 -2.161 0.000 0.265 154 M C 1.834 177.897 176.300 -0.395 0.000 1.066 154 M CA 1.275 56.364 55.300 -0.352 0.000 1.127 154 M CB -1.250 30.973 32.600 -0.628 0.000 1.379 154 M HN 0.529 nan 8.290 nan 0.000 0.420 155 E N 0.529 120.466 120.200 -0.439 0.000 2.110 155 E HA -0.132 2.921 4.350 -2.161 0.000 0.193 155 E C 2.065 178.618 176.600 -0.078 0.000 0.988 155 E CA 1.252 57.538 56.400 -0.190 0.000 0.804 155 E CB -0.137 29.530 29.700 -0.055 0.000 0.745 155 E HN 0.488 nan 8.360 nan 0.000 0.458 156 A N 0.779 123.543 122.820 -0.093 0.000 1.933 156 A HA -0.189 2.834 4.320 -2.161 0.000 0.218 156 A C 2.381 179.915 177.584 -0.083 0.000 1.175 156 A CA 1.091 53.092 52.037 -0.059 0.000 0.628 156 A CB -0.763 18.205 19.000 -0.053 0.000 0.814 156 A HN 0.353 nan 8.150 nan 0.000 0.444 157 C N -0.852 118.376 119.300 -0.119 0.000 2.440 157 C HA -0.042 3.122 4.460 -2.161 0.000 0.278 157 C C 2.667 177.567 174.990 -0.150 0.000 1.295 157 C CA 1.355 60.295 59.018 -0.130 0.000 1.738 157 C CB -0.944 26.712 27.740 -0.140 0.000 1.987 157 C HN 0.749 nan 8.230 nan 0.000 0.492 158 K N 0.846 121.125 120.400 -0.201 0.000 2.103 158 K HA -0.126 2.897 4.320 -2.161 0.000 0.204 158 K C 1.416 177.907 176.600 -0.181 0.000 1.052 158 K CA 1.535 57.666 56.287 -0.260 0.000 0.945 158 K CB -0.186 32.006 32.500 -0.512 0.000 0.722 158 K HN 0.360 nan 8.250 nan 0.000 0.443 159 D N 0.536 120.879 120.400 -0.096 0.000 2.218 159 D HA -0.131 3.212 4.640 -2.161 0.000 0.204 159 D C 1.462 177.735 176.300 -0.045 0.000 0.976 159 D CA 1.225 55.215 54.000 -0.017 0.000 0.853 159 D CB 0.003 40.823 40.800 0.033 0.000 0.939 159 D HN 0.373 nan 8.370 nan 0.000 0.481 160 A N -0.268 122.512 122.820 -0.065 0.000 2.238 160 A HA 0.391 3.414 4.320 -2.161 0.000 0.208 160 A C 1.762 179.302 177.584 -0.073 0.000 1.177 160 A CA 1.005 53.005 52.037 -0.062 0.000 0.804 160 A CB -0.153 18.810 19.000 -0.062 0.000 0.823 160 A HN 0.233 nan 8.150 nan 0.000 0.482 161 G N -0.980 107.763 108.800 -0.096 0.000 2.143 161 G HA2 -0.250 2.413 3.960 -2.161 0.000 0.248 161 G HA3 -0.250 2.413 3.960 -2.161 0.000 0.248 161 G C 0.656 175.496 174.900 -0.100 0.000 0.991 161 G CA 0.482 45.512 45.100 -0.116 0.000 0.689 161 G HN 0.470 nan 8.290 nan 0.000 0.522 162 L N -0.983 120.188 121.223 -0.087 0.000 2.418 162 L HA 0.469 3.512 4.340 -2.161 0.000 0.218 162 L C 1.077 177.927 176.870 -0.034 0.000 1.125 162 L CA 0.735 55.540 54.840 -0.058 0.000 0.835 162 L CB 0.484 42.477 42.059 -0.110 0.000 0.953 162 L HN 0.323 nan 8.230 nan 0.000 0.454 163 V N -0.971 118.898 119.914 -0.074 0.000 2.891 163 V HA 0.176 2.999 4.120 -2.161 0.000 0.304 163 V C 0.061 176.094 176.094 -0.100 0.000 1.171 163 V CA -0.672 61.599 62.300 -0.048 0.000 0.943 163 V CB 2.306 34.077 31.823 -0.086 0.000 1.037 163 V HN 0.088 nan 8.190 nan 0.000 0.427 164 K N 2.522 122.880 120.400 -0.071 0.000 2.137 164 K HA 0.295 3.318 4.320 -2.161 0.000 0.202 164 K C 0.324 176.872 176.600 -0.088 0.000 1.052 164 K CA 0.882 57.103 56.287 -0.110 0.000 0.961 164 K CB 0.181 32.626 32.500 -0.091 0.000 0.741 164 K HN 0.615 nan 8.250 nan 0.000 0.452 165 S N 0.394 116.063 115.700 -0.051 0.000 2.536 165 S HA 0.488 3.662 4.470 -2.161 0.000 0.287 165 S C -0.885 173.721 174.600 0.010 0.000 1.101 165 S CA -0.850 57.347 58.200 -0.005 0.000 0.950 165 S CB 1.793 65.036 63.200 0.071 0.000 1.056 165 S HN 0.042 nan 8.310 nan 0.000 0.481 166 L N 1.795 123.042 121.223 0.039 0.000 2.334 166 L HA 0.928 3.971 4.340 -2.161 0.000 0.273 166 L C 0.620 177.647 176.870 0.261 0.000 1.013 166 L CA -0.494 54.391 54.840 0.074 0.000 0.816 166 L CB 1.886 43.865 42.059 -0.133 0.000 1.278 166 L HN 0.851 nan 8.230 nan 0.000 0.431 167 G N 0.811 109.762 108.800 0.251 0.000 2.706 167 G HA2 0.712 3.375 3.960 -2.161 0.000 0.307 167 G HA3 0.712 3.375 3.960 -2.161 0.000 0.307 167 G C -1.373 173.543 174.900 0.027 0.000 1.307 167 G CA -0.170 45.029 45.100 0.166 0.000 0.790 167 G HN 0.592 nan 8.290 nan 0.000 0.503 168 V N -3.372 116.427 119.914 -0.191 0.000 3.182 168 V HA 0.960 3.784 4.120 -2.161 0.000 0.308 168 V C -0.514 175.441 176.094 -0.232 0.000 1.240 168 V CA -0.632 61.384 62.300 -0.473 0.000 1.063 168 V CB 1.372 32.348 31.823 -1.412 0.000 1.076 168 V HN 1.437 nan 8.190 nan 0.000 0.446 169 S N 1.055 116.674 115.700 -0.135 0.000 2.546 169 S HA 0.566 3.739 4.470 -2.161 0.000 0.272 169 S C -0.288 174.524 174.600 0.355 0.000 1.140 169 S CA -0.028 58.267 58.200 0.158 0.000 0.920 169 S CB 0.870 64.175 63.200 0.175 0.000 1.083 169 S HN 1.310 nan 8.310 nan 0.000 0.476 170 N N 1.326 120.273 118.700 0.412 0.000 2.776 170 N HA -0.145 3.298 4.740 -2.161 0.000 0.249 170 N C -1.334 174.390 175.510 0.357 0.000 1.111 170 N CA 0.816 54.107 53.050 0.402 0.000 0.711 170 N CB -1.409 37.246 38.487 0.280 0.000 1.065 170 N HN 0.439 nan 8.380 nan 0.000 0.556 171 F N 1.549 121.539 119.950 0.066 0.000 2.420 171 F HA 0.331 3.566 4.527 -2.152 0.000 0.342 171 F C 1.248 177.070 175.800 0.036 0.000 1.113 171 F CA -1.214 56.789 58.000 0.005 0.000 1.059 171 F CB 0.939 39.932 39.000 -0.012 0.000 1.128 171 F HN 0.065 nan 8.300 nan 0.000 0.475 172 N N 1.769 120.510 118.700 0.068 0.000 2.447 172 N HA 0.262 3.705 4.740 -2.161 0.000 0.271 172 N C 1.078 176.558 175.510 -0.050 0.000 1.226 172 N CA -0.729 52.333 53.050 0.020 0.000 0.980 172 N CB 0.483 38.931 38.487 -0.066 0.000 1.206 172 N HN 0.568 nan 8.380 nan 0.000 0.558 173 R N -0.205 120.152 120.500 -0.238 0.000 2.103 173 R HA -0.195 2.849 4.340 -2.161 0.000 0.242 173 R C 1.966 178.029 176.300 -0.395 0.000 1.142 173 R CA 1.498 57.276 56.100 -0.538 0.000 0.960 173 R CB -0.189 29.487 30.300 -1.040 0.000 0.858 173 R HN 0.741 nan 8.270 nan 0.000 0.439 174 R N 0.461 120.775 120.500 -0.310 0.000 2.080 174 R HA -0.179 2.864 4.340 -2.161 0.000 0.236 174 R C 2.294 178.514 176.300 -0.134 0.000 1.137 174 R CA 2.224 58.200 56.100 -0.208 0.000 0.943 174 R CB -0.194 29.999 30.300 -0.178 0.000 0.846 174 R HN 0.443 nan 8.270 nan 0.000 0.431 175 Q N 0.146 119.863 119.800 -0.138 0.000 2.170 175 Q HA -0.127 2.916 4.340 -2.161 0.000 0.203 175 Q C 2.229 178.260 176.000 0.052 0.000 0.976 175 Q CA 1.293 57.014 55.803 -0.138 0.000 0.858 175 Q CB -0.022 28.468 28.738 -0.413 0.000 0.907 175 Q HN 0.411 nan 8.270 nan 0.000 0.433 176 L N 0.434 121.727 121.223 0.117 0.000 2.109 176 L HA -0.150 2.894 4.340 -2.161 0.000 0.207 176 L C 2.079 178.966 176.870 0.028 0.000 1.086 176 L CA 1.054 55.980 54.840 0.144 0.000 0.760 176 L CB -0.257 41.976 42.059 0.291 0.000 0.910 176 L HN 0.238 nan 8.230 nan 0.000 0.437 177 E N -0.033 120.189 120.200 0.036 0.000 2.150 177 E HA -0.235 2.818 4.350 -2.161 0.000 0.193 177 E C 2.140 178.716 176.600 -0.041 0.000 0.985 177 E CA 0.740 57.145 56.400 0.009 0.000 0.814 177 E CB -0.065 29.640 29.700 0.009 0.000 0.752 177 E HN 0.226 nan 8.360 nan 0.000 0.466 178 L N 1.032 122.228 121.223 -0.046 0.000 2.013 178 L HA -0.238 2.805 4.340 -2.161 0.000 0.212 178 L C 2.049 178.874 176.870 -0.074 0.000 1.073 178 L CA 1.499 56.310 54.840 -0.049 0.000 0.753 178 L CB -0.225 41.806 42.059 -0.047 0.000 0.890 178 L HN 0.174 nan 8.230 nan 0.000 0.432 179 I N -1.340 119.147 120.570 -0.139 0.000 2.277 179 I HA -0.213 2.660 4.170 -2.161 0.000 0.243 179 I C 2.456 178.436 176.117 -0.228 0.000 1.094 179 I CA 1.096 62.227 61.300 -0.283 0.000 1.393 179 I CB -1.276 36.347 38.000 -0.628 0.000 1.078 179 I HN 0.213 nan 8.210 nan 0.000 0.417 180 L N 0.965 122.062 121.223 -0.210 0.000 2.127 180 L HA -0.202 2.841 4.340 -2.161 0.000 0.211 180 L C 1.462 178.284 176.870 -0.080 0.000 1.089 180 L CA 1.248 55.986 54.840 -0.171 0.000 0.757 180 L CB -0.580 41.314 42.059 -0.275 0.000 0.899 180 L HN 0.347 nan 8.230 nan 0.000 0.434 181 N N -0.349 118.318 118.700 -0.055 0.000 2.230 181 N HA 0.031 3.475 4.740 -2.161 0.000 0.202 181 N C 0.288 175.793 175.510 -0.008 0.000 1.119 181 N CA 0.105 53.147 53.050 -0.014 0.000 0.851 181 N CB 0.321 38.809 38.487 0.000 0.000 0.990 181 N HN 0.267 nan 8.380 nan 0.000 0.497 182 K N 2.321 122.711 120.400 -0.016 0.000 2.448 182 K HA 0.100 3.123 4.320 -2.161 0.000 0.278 182 K C -2.416 174.198 176.600 0.024 0.000 1.009 182 K CA -1.182 55.111 56.287 0.010 0.000 0.995 182 K CB 0.473 32.989 32.500 0.026 0.000 0.917 182 K HN -0.132 nan 8.250 nan 0.000 0.481 183 P HA 0.015 nan 4.420 nan 0.000 0.263 183 P C -0.304 177.015 177.300 0.031 0.000 1.195 183 P CA 0.526 63.641 63.100 0.025 0.000 0.762 183 P CB 0.682 32.395 31.700 0.023 0.000 0.799 184 G N 2.642 111.456 108.800 0.023 0.000 2.295 184 G HA2 -0.262 2.401 3.960 -2.161 0.000 0.287 184 G HA3 -0.262 2.401 3.960 -2.161 0.000 0.287 184 G C -0.113 174.804 174.900 0.029 0.000 1.055 184 G CA -0.495 44.616 45.100 0.019 0.000 0.922 184 G HN 0.571 nan 8.290 nan 0.000 0.503 185 L N -0.495 120.752 121.223 0.040 0.000 2.455 185 L HA 0.429 3.472 4.340 -2.161 0.000 0.272 185 L C 1.446 178.331 176.870 0.026 0.000 1.174 185 L CA 0.437 55.322 54.840 0.074 0.000 0.869 185 L CB 0.522 42.623 42.059 0.070 0.000 1.130 185 L HN 0.151 nan 8.230 nan 0.000 0.474 186 K N 3.311 123.711 120.400 -0.000 0.000 2.172 186 K HA 0.184 3.207 4.320 -2.161 0.000 0.203 186 K C -0.107 176.295 176.600 -0.328 0.000 1.040 186 K CA 0.733 56.884 56.287 -0.228 0.000 0.974 186 K CB 0.148 32.428 32.500 -0.366 0.000 0.857 186 K HN 0.604 nan 8.250 nan 0.000 0.464 187 H N 1.785 120.960 119.070 0.176 0.000 2.646 187 H HA 0.292 3.553 4.556 -2.158 0.000 0.328 187 H C -0.396 175.176 175.328 0.408 0.000 0.998 187 H CA -0.436 55.734 56.048 0.203 0.000 1.225 187 H CB 1.248 31.069 29.762 0.097 0.000 1.457 187 H HN -0.074 nan 8.280 nan 0.000 0.505 188 K N 3.929 124.537 120.400 0.347 0.000 2.185 188 K HA 0.216 3.239 4.320 -2.161 0.000 0.271 188 K C -2.314 174.443 176.600 0.262 0.000 1.013 188 K CA -1.680 54.739 56.287 0.220 0.000 0.943 188 K CB 0.622 33.171 32.500 0.081 0.000 0.998 188 K HN 0.376 nan 8.250 nan 0.000 0.468 189 P HA -0.050 nan 4.420 nan 0.000 0.268 189 P C 0.581 177.916 177.300 0.057 0.000 1.204 189 P CA -0.030 63.102 63.100 0.053 0.000 0.768 189 P CB 0.748 32.235 31.700 -0.355 0.000 0.842 190 V N 0.209 120.190 119.914 0.111 0.000 3.660 190 V HA 0.261 3.084 4.120 -2.161 0.000 0.276 190 V C 0.565 176.696 176.094 0.062 0.000 1.317 190 V CA 0.486 62.834 62.300 0.081 0.000 1.097 190 V CB -0.136 31.748 31.823 0.102 0.000 0.863 190 V HN 0.625 nan 8.190 nan 0.000 0.438 191 S N 0.705 116.437 115.700 0.053 0.000 2.537 191 S HA 0.591 3.764 4.470 -2.161 0.000 0.271 191 S C -1.728 172.883 174.600 0.019 0.000 1.148 191 S CA -0.559 57.673 58.200 0.052 0.000 0.868 191 S CB 1.888 65.145 63.200 0.095 0.000 1.115 191 S HN 0.494 nan 8.310 nan 0.000 0.461 192 N N 2.533 121.258 118.700 0.041 0.000 2.504 192 N HA 0.275 3.718 4.740 -2.161 0.000 0.280 192 N C -1.304 174.275 175.510 0.116 0.000 1.052 192 N CA -0.307 52.771 53.050 0.045 0.000 0.887 192 N CB 1.780 40.310 38.487 0.071 0.000 1.323 192 N HN 0.726 nan 8.380 nan 0.000 0.509 193 Q N 3.127 123.022 119.800 0.159 0.000 2.322 193 Q HA 0.507 3.550 4.340 -2.161 0.000 0.256 193 Q C -0.716 175.495 176.000 0.351 0.000 0.960 193 Q CA -0.540 55.418 55.803 0.258 0.000 0.934 193 Q CB 0.590 29.507 28.738 0.298 0.000 1.200 193 Q HN 0.506 nan 8.270 nan 0.000 0.435 194 V N 0.298 120.327 119.914 0.193 0.000 3.130 194 V HA 0.500 3.323 4.120 -2.161 0.000 0.310 194 V C -0.574 175.138 176.094 -0.637 0.000 1.158 194 V CA -1.248 61.029 62.300 -0.037 0.000 1.029 194 V CB 1.770 33.648 31.823 0.092 0.000 1.057 194 V HN 0.817 nan 8.190 nan 0.000 0.436 195 E N 0.341 119.912 120.200 -1.049 0.000 2.417 195 E HA 0.345 3.398 4.350 -2.161 0.000 0.261 195 E C -1.030 175.416 176.600 -0.256 0.000 1.000 195 E CA 0.059 55.960 56.400 -0.832 0.000 0.919 195 E CB 0.661 30.081 29.700 -0.468 0.000 0.955 195 E HN 0.945 nan 8.360 nan 0.000 0.455 196 C N 5.664 124.864 119.300 -0.167 0.000 2.752 196 C HA 0.602 3.766 4.460 -2.161 0.000 0.360 196 C C -1.704 173.270 174.990 -0.026 0.000 1.081 196 C CA -0.362 58.580 59.018 -0.127 0.000 1.272 196 C CB 0.212 27.925 27.740 -0.045 0.000 1.754 196 C HN 1.060 nan 8.230 nan 0.000 0.483 197 H N 2.186 121.373 119.070 0.195 0.000 2.904 197 H HA 0.425 3.683 4.556 -2.163 0.000 0.290 197 H C -2.950 172.489 175.328 0.185 0.000 1.437 197 H CA -1.146 55.017 56.048 0.191 0.000 1.147 197 H CB -0.171 29.680 29.762 0.149 0.000 1.824 197 H HN 0.079 nan 8.280 nan 0.000 0.505 198 P HA -0.167 nan 4.420 nan 0.000 0.220 198 P C 0.498 177.980 177.300 0.304 0.000 1.144 198 P CA 1.500 64.634 63.100 0.057 0.000 0.800 198 P CB 0.008 31.600 31.700 -0.180 0.000 0.772 199 Y N -3.251 117.296 120.300 0.410 0.000 2.523 199 Y HA 0.275 3.529 4.550 -2.160 0.000 0.279 199 Y C 0.751 176.796 175.900 0.241 0.000 1.139 199 Y CA -0.308 57.962 58.100 0.283 0.000 1.296 199 Y CB -0.261 38.356 38.460 0.262 0.000 1.045 199 Y HN -0.100 nan 8.280 nan 0.000 0.538 200 F N 0.599 120.573 119.950 0.039 0.000 3.065 200 F HA 0.194 3.422 4.527 -2.164 0.000 0.383 200 F C 1.078 176.750 175.800 -0.213 0.000 1.259 200 F CA -0.910 56.974 58.000 -0.195 0.000 1.217 200 F CB 0.145 38.925 39.000 -0.367 0.000 2.042 200 F HN -0.121 nan 8.300 nan 0.000 0.641 201 T N -1.408 112.996 114.554 -0.249 0.000 3.051 201 T HA -0.092 2.962 4.350 -2.161 0.000 0.269 201 T C 0.731 175.297 174.700 -0.222 0.000 1.127 201 T CA 0.734 62.761 62.100 -0.122 0.000 1.107 201 T CB -0.210 68.664 68.868 0.010 0.000 0.898 201 T HN 0.528 nan 8.240 nan 0.000 0.517 202 Q N 0.519 120.033 119.800 -0.477 0.000 2.451 202 Q HA -0.123 2.921 4.340 -2.161 0.000 0.305 202 Q C -1.508 174.372 176.000 -0.199 0.000 1.345 202 Q CA 0.982 56.578 55.803 -0.344 0.000 0.854 202 Q CB -1.668 26.973 28.738 -0.162 0.000 1.162 202 Q HN 0.527 nan 8.270 nan 0.000 0.440 203 P HA -0.187 nan 4.420 nan 0.000 0.215 203 P C 1.021 178.217 177.300 -0.174 0.000 1.157 203 P CA 1.308 64.314 63.100 -0.156 0.000 0.868 203 P CB 0.096 31.704 31.700 -0.153 0.000 0.788 204 K N -0.985 119.252 120.400 -0.273 0.000 2.116 204 K HA -0.017 3.007 4.320 -2.161 0.000 0.203 204 K C 2.226 178.681 176.600 -0.240 0.000 1.052 204 K CA 0.538 56.544 56.287 -0.469 0.000 0.952 204 K CB -0.611 31.252 32.500 -1.062 0.000 0.729 204 K HN 0.034 nan 8.250 nan 0.000 0.446 205 L N 1.460 122.681 121.223 -0.004 0.000 2.141 205 L HA -0.075 2.968 4.340 -2.161 0.000 0.209 205 L C 1.974 178.964 176.870 0.200 0.000 1.094 205 L CA 1.150 56.148 54.840 0.265 0.000 0.763 205 L CB -0.377 41.825 42.059 0.237 0.000 0.908 205 L HN 0.063 nan 8.230 nan 0.000 0.437 206 L N -0.507 120.753 121.223 0.063 0.000 2.027 206 L HA -0.176 2.867 4.340 -2.161 0.000 0.206 206 L C 2.411 179.304 176.870 0.039 0.000 1.074 206 L CA 1.796 56.656 54.840 0.033 0.000 0.745 206 L CB -0.662 41.380 42.059 -0.029 0.000 0.898 206 L HN 0.201 nan 8.230 nan 0.000 0.433 207 K N -1.439 118.977 120.400 0.026 0.000 2.097 207 K HA -0.182 2.841 4.320 -2.161 0.000 0.205 207 K C 2.078 178.734 176.600 0.092 0.000 1.050 207 K CA 1.576 57.877 56.287 0.024 0.000 0.938 207 K CB -0.393 32.101 32.500 -0.010 0.000 0.718 207 K HN 0.285 nan 8.250 nan 0.000 0.442 208 F N 1.501 121.486 119.950 0.058 0.000 2.102 208 F HA -0.247 2.983 4.527 -2.160 0.000 0.298 208 F C 2.108 178.010 175.800 0.170 0.000 1.105 208 F CA 1.141 59.233 58.000 0.152 0.000 1.239 208 F CB -0.564 38.603 39.000 0.278 0.000 0.991 208 F HN -0.025 nan 8.300 nan 0.000 0.474 209 C N 0.616 119.944 119.300 0.047 0.000 2.413 209 C HA -0.202 2.961 4.460 -2.161 0.000 0.277 209 C C 2.729 177.666 174.990 -0.088 0.000 1.265 209 C CA 1.370 60.355 59.018 -0.055 0.000 1.752 209 C CB -1.328 26.448 27.740 0.059 0.000 1.998 209 C HN 0.564 nan 8.230 nan 0.000 0.489 210 Q N -0.050 119.712 119.800 -0.063 0.000 2.167 210 Q HA -0.206 2.837 4.340 -2.161 0.000 0.202 210 Q C 2.244 178.167 176.000 -0.128 0.000 0.970 210 Q CA 1.233 56.991 55.803 -0.074 0.000 0.855 210 Q CB -0.220 28.485 28.738 -0.054 0.000 0.911 210 Q HN 0.739 nan 8.270 nan 0.000 0.438 211 Q N -0.386 119.292 119.800 -0.203 0.000 2.224 211 Q HA -0.123 2.920 4.340 -2.161 0.000 0.203 211 Q C 0.979 176.699 176.000 -0.468 0.000 0.970 211 Q CA 0.796 56.404 55.803 -0.325 0.000 0.865 211 Q CB 0.177 28.678 28.738 -0.396 0.000 0.922 211 Q HN 0.537 nan 8.270 nan 0.000 0.445 212 H N 0.034 118.942 119.070 -0.269 0.000 2.542 212 H HA 0.085 3.343 4.556 -2.163 0.000 0.283 212 H C -0.335 174.909 175.328 -0.141 0.000 1.059 212 H CA 0.143 56.054 56.048 -0.228 0.000 1.162 212 H CB 0.609 30.166 29.762 -0.342 0.000 1.539 212 H HN 0.253 nan 8.280 nan 0.000 0.543 213 D N 0.616 120.990 120.400 -0.044 0.000 2.945 213 D HA -0.183 3.160 4.640 -2.161 0.000 0.225 213 D C 0.122 176.418 176.300 -0.006 0.000 1.158 213 D CA 0.543 54.530 54.000 -0.023 0.000 0.805 213 D CB -1.498 39.297 40.800 -0.008 0.000 1.098 213 D HN 0.454 nan 8.370 nan 0.000 0.426 214 I N 1.065 121.626 120.570 -0.014 0.000 2.342 214 I HA 0.144 3.018 4.170 -2.161 0.000 0.291 214 I C 0.849 176.969 176.117 0.005 0.000 1.010 214 I CA -0.644 60.654 61.300 -0.004 0.000 1.308 214 I CB 1.582 39.570 38.000 -0.020 0.000 1.400 214 I HN -0.302 nan 8.210 nan 0.000 0.488 215 V N 7.165 127.089 119.914 0.018 0.000 2.546 215 V HA 0.268 3.091 4.120 -2.161 0.000 0.284 215 V C 0.419 176.536 176.094 0.038 0.000 1.050 215 V CA -0.532 61.780 62.300 0.020 0.000 0.981 215 V CB 1.560 33.395 31.823 0.021 0.000 0.990 215 V HN 0.397 nan 8.190 nan 0.000 0.474 216 I N 3.609 124.199 120.570 0.033 0.000 2.365 216 I HA 0.303 3.176 4.170 -2.161 0.000 0.291 216 I C 0.473 176.628 176.117 0.063 0.000 1.004 216 I CA 0.240 61.570 61.300 0.051 0.000 1.311 216 I CB 1.507 39.528 38.000 0.034 0.000 1.401 216 I HN 0.576 nan 8.210 nan 0.000 0.491 217 T N 5.892 120.507 114.554 0.102 0.000 2.758 217 T HA 0.501 3.554 4.350 -2.161 0.000 0.285 217 T C 0.225 175.007 174.700 0.136 0.000 0.981 217 T CA -0.467 61.714 62.100 0.135 0.000 0.965 217 T CB 1.277 70.263 68.868 0.196 0.000 0.927 217 T HN 0.674 nan 8.240 nan 0.000 0.448 218 A N 4.333 127.219 122.820 0.110 0.000 2.343 218 A HA 0.541 3.564 4.320 -2.161 0.000 0.305 218 A C -0.137 177.560 177.584 0.187 0.000 1.308 218 A CA -0.597 51.495 52.037 0.092 0.000 0.949 218 A CB -0.596 18.446 19.000 0.071 0.000 1.148 218 A HN 0.809 nan 8.150 nan 0.000 0.545 219 Y N 0.906 121.312 120.300 0.176 0.000 2.316 219 Y HA 0.521 3.769 4.550 -2.169 0.000 0.324 219 Y C 0.647 176.676 175.900 0.215 0.000 1.267 219 Y CA -1.227 56.987 58.100 0.190 0.000 1.311 219 Y CB 0.387 38.972 38.460 0.208 0.000 1.267 219 Y HN 0.707 nan 8.280 nan 0.000 0.516 220 S N 1.603 117.617 115.700 0.525 0.000 3.614 220 S HA -0.131 3.042 4.470 -2.161 0.000 0.360 220 S C -1.573 173.203 174.600 0.293 0.000 1.023 220 S CA 0.677 59.106 58.200 0.382 0.000 1.114 220 S CB -1.260 62.242 63.200 0.504 0.000 0.907 220 S HN 0.880 nan 8.310 nan 0.000 0.470 221 P HA -0.016 nan 4.420 nan 0.000 0.228 221 P C 0.794 178.169 177.300 0.125 0.000 1.151 221 P CA 0.797 64.016 63.100 0.199 0.000 0.770 221 P CB 0.027 31.816 31.700 0.148 0.000 0.786 222 L N -1.752 119.495 121.223 0.040 0.000 2.769 222 L HA 0.396 3.439 4.340 -2.161 0.000 0.240 222 L C 1.324 178.061 176.870 -0.221 0.000 1.163 222 L CA 0.425 55.226 54.840 -0.065 0.000 0.962 222 L CB -0.408 41.623 42.059 -0.048 0.000 1.258 222 L HN 0.058 nan 8.230 nan 0.000 0.513 223 G N 0.883 109.510 108.800 -0.289 0.000 2.141 223 G HA2 -0.293 2.371 3.960 -2.161 0.000 0.231 223 G HA3 -0.293 2.371 3.960 -2.161 0.000 0.231 223 G C 0.349 174.788 174.900 -0.769 0.000 0.984 223 G CA 0.576 45.254 45.100 -0.702 0.000 0.660 223 G HN 0.620 nan 8.290 nan 0.000 0.525 224 T N -4.078 110.283 114.554 -0.322 0.000 0.541 224 T HA 0.067 3.121 4.350 -2.161 0.000 0.774 224 T C 1.387 175.925 174.700 -0.269 0.000 0.992 224 T CA 1.204 63.164 62.100 -0.232 0.000 4.077 224 T CB -1.337 67.333 68.868 -0.329 0.000 2.303 224 T HN 2.031 nan 8.240 nan 0.000 0.398 225 S N 0.587 116.178 115.700 -0.182 0.000 2.607 225 S HA 0.128 3.301 4.470 -2.161 0.000 0.224 225 S C 1.109 175.571 174.600 -0.229 0.000 0.969 225 S CA 0.656 58.762 58.200 -0.157 0.000 0.927 225 S CB -0.665 62.505 63.200 -0.051 0.000 0.772 225 S HN 1.185 nan 8.310 nan 0.000 0.533 226 R N 0.996 121.283 120.500 -0.355 0.000 3.422 226 R HA -0.114 2.929 4.340 -2.161 0.000 0.267 226 R C -0.709 175.414 176.300 -0.294 0.000 1.074 226 R CA 0.608 56.499 56.100 -0.348 0.000 0.718 226 R CB -2.455 27.684 30.300 -0.268 0.000 1.157 226 R HN 0.546 nan 8.270 nan 0.000 0.440 227 N N 1.721 120.182 118.700 -0.399 0.000 2.411 227 N HA 0.071 3.514 4.740 -2.161 0.000 0.259 227 N C -1.049 174.259 175.510 -0.337 0.000 1.103 227 N CA -1.824 51.057 53.050 -0.281 0.000 0.954 227 N CB 1.063 39.467 38.487 -0.139 0.000 1.085 227 N HN 0.005 nan 8.380 nan 0.000 0.485 228 P HA -0.121 nan 4.420 nan 0.000 0.221 228 P C 1.522 178.794 177.300 -0.047 0.000 1.145 228 P CA 0.946 63.986 63.100 -0.100 0.000 0.795 228 P CB 0.375 32.048 31.700 -0.047 0.000 0.775 229 I N -1.011 119.572 120.570 0.021 0.000 2.423 229 I HA -0.150 2.723 4.170 -2.161 0.000 0.254 229 I C 2.120 178.374 176.117 0.227 0.000 1.151 229 I CA 1.506 62.893 61.300 0.145 0.000 1.421 229 I CB -0.490 37.660 38.000 0.251 0.000 1.079 229 I HN 0.205 nan 8.210 nan 0.000 0.431 230 W N -1.280 120.013 121.300 -0.012 0.000 1.952 230 W HA 0.424 3.785 4.660 -2.164 0.000 0.236 230 W C -0.448 176.074 176.519 0.004 0.000 0.880 230 W CA -0.108 57.218 57.345 -0.032 0.000 1.095 230 W CB -0.462 28.964 29.460 -0.057 0.000 0.933 230 W HN -0.354 nan 8.180 nan 0.000 0.553 231 V N 3.767 123.366 119.914 -0.526 0.000 2.481 231 V HA 0.169 2.992 4.120 -2.161 0.000 0.286 231 V C -0.001 176.011 176.094 -0.137 0.000 1.042 231 V CA -0.417 61.621 62.300 -0.436 0.000 0.928 231 V CB 1.389 32.806 31.823 -0.677 0.000 0.986 231 V HN 0.022 nan 8.190 nan 0.000 0.462 232 N N 3.834 122.529 118.700 -0.008 0.000 2.402 232 N HA 0.105 3.548 4.740 -2.161 0.000 0.252 232 N C 0.311 175.881 175.510 0.100 0.000 1.118 232 N CA -0.333 52.732 53.050 0.025 0.000 0.945 232 N CB 1.268 39.754 38.487 -0.001 0.000 1.147 232 N HN 0.515 nan 8.380 nan 0.000 0.495 233 V N 1.652 121.599 119.914 0.056 0.000 3.415 233 V HA 0.110 2.934 4.120 -2.161 0.000 0.325 233 V C 1.643 177.778 176.094 0.068 0.000 1.313 233 V CA 0.456 62.812 62.300 0.093 0.000 1.228 233 V CB -1.052 30.785 31.823 0.023 0.000 1.131 233 V HN 0.617 nan 8.190 nan 0.000 0.433 234 S N 0.325 116.040 115.700 0.025 0.000 2.382 234 S HA -0.060 3.113 4.470 -2.161 0.000 0.228 234 S C 1.186 175.781 174.600 -0.008 0.000 1.027 234 S CA 1.089 59.284 58.200 -0.008 0.000 0.991 234 S CB -0.555 62.621 63.200 -0.041 0.000 0.823 234 S HN 0.611 nan 8.310 nan 0.000 0.469 235 S N 4.097 119.797 115.700 -0.001 0.000 2.565 235 S HA 0.458 3.631 4.470 -2.161 0.000 0.274 235 S C -2.199 172.512 174.600 0.184 0.000 1.309 235 S CA -1.121 57.084 58.200 0.009 0.000 1.043 235 S CB 0.953 64.079 63.200 -0.122 0.000 0.939 235 S HN 0.471 nan 8.310 nan 0.000 0.504 236 P HA 0.237 nan 4.420 nan 0.000 0.272 236 P C -2.858 174.610 177.300 0.279 0.000 1.240 236 P CA -1.665 61.536 63.100 0.168 0.000 0.791 236 P CB -0.841 30.927 31.700 0.114 0.000 0.978 237 P HA -0.019 nan 4.420 nan 0.000 0.260 237 P C 1.110 178.444 177.300 0.057 0.000 1.185 237 P CA 0.052 63.178 63.100 0.043 0.000 0.763 237 P CB 0.047 31.735 31.700 -0.019 0.000 0.776 238 L N 5.642 126.826 121.223 -0.066 0.000 2.013 238 L HA -0.196 2.847 4.340 -2.161 0.000 0.212 238 L C 1.624 178.362 176.870 -0.219 0.000 1.073 238 L CA 1.942 56.585 54.840 -0.329 0.000 0.753 238 L CB -0.950 40.801 42.059 -0.513 0.000 0.890 238 L HN 0.365 nan 8.230 nan 0.000 0.432 239 L N -0.513 120.613 121.223 -0.161 0.000 2.633 239 L HA -0.089 2.954 4.340 -2.161 0.000 0.235 239 L C 1.633 178.469 176.870 -0.057 0.000 1.163 239 L CA 0.355 55.132 54.840 -0.106 0.000 0.859 239 L CB -0.614 41.387 42.059 -0.097 0.000 0.973 239 L HN 0.234 nan 8.230 nan 0.000 0.451 240 K N -0.423 119.959 120.400 -0.030 0.000 2.358 240 K HA 0.106 3.129 4.320 -2.161 0.000 0.197 240 K C -0.026 176.589 176.600 0.025 0.000 1.025 240 K CA -0.085 56.202 56.287 0.000 0.000 1.104 240 K CB -0.059 32.449 32.500 0.013 0.000 0.855 240 K HN 0.178 nan 8.250 nan 0.000 0.531 241 D N 0.621 121.040 120.400 0.032 0.000 2.525 241 D HA -0.016 3.328 4.640 -2.161 0.000 0.235 241 D C 1.197 177.520 176.300 0.039 0.000 1.137 241 D CA 0.240 54.283 54.000 0.071 0.000 0.868 241 D CB 1.016 41.850 40.800 0.056 0.000 1.180 241 D HN 0.156 nan 8.370 nan 0.000 0.465 242 A N 3.629 126.477 122.820 0.047 0.000 1.858 242 A HA -0.168 2.855 4.320 -2.161 0.000 0.216 242 A C 1.915 179.512 177.584 0.022 0.000 1.190 242 A CA 1.171 53.225 52.037 0.028 0.000 0.617 242 A CB -0.746 18.270 19.000 0.026 0.000 0.827 242 A HN 0.669 nan 8.150 nan 0.000 0.443 243 L N -0.069 121.169 121.223 0.026 0.000 2.017 243 L HA -0.110 2.934 4.340 -2.161 0.000 0.208 243 L C 2.316 179.194 176.870 0.013 0.000 1.073 243 L CA 1.722 56.573 54.840 0.018 0.000 0.745 243 L CB -0.571 41.496 42.059 0.013 0.000 0.894 243 L HN 0.414 nan 8.230 nan 0.000 0.432 244 L N -0.360 120.863 121.223 0.000 0.000 2.042 244 L HA -0.235 2.809 4.340 -2.161 0.000 0.210 244 L C 2.363 179.236 176.870 0.004 0.000 1.076 244 L CA 1.445 56.278 54.840 -0.011 0.000 0.749 244 L CB -0.813 41.218 42.059 -0.046 0.000 0.893 244 L HN 0.430 nan 8.230 nan 0.000 0.432 245 N N -0.811 117.890 118.700 0.002 0.000 2.270 245 N HA -0.147 3.296 4.740 -2.161 0.000 0.181 245 N C 2.098 177.614 175.510 0.011 0.000 1.016 245 N CA 1.432 54.483 53.050 0.002 0.000 0.870 245 N CB 0.064 38.550 38.487 -0.001 0.000 0.979 245 N HN 0.217 nan 8.380 nan 0.000 0.431 246 S N 1.219 116.929 115.700 0.016 0.000 2.356 246 S HA 0.011 3.184 4.470 -2.161 0.000 0.223 246 S C 2.076 176.697 174.600 0.035 0.000 1.032 246 S CA 0.614 58.825 58.200 0.017 0.000 1.005 246 S CB -0.184 63.026 63.200 0.016 0.000 0.867 246 S HN 0.208 nan 8.310 nan 0.000 0.449 247 L N 0.849 122.108 121.223 0.061 0.000 2.141 247 L HA 0.037 3.080 4.340 -2.161 0.000 0.209 247 L C 2.857 179.825 176.870 0.163 0.000 1.094 247 L CA 1.053 55.972 54.840 0.132 0.000 0.763 247 L CB -1.064 41.081 42.059 0.145 0.000 0.908 247 L HN 0.510 nan 8.230 nan 0.000 0.437 248 G N -0.034 108.813 108.800 0.079 0.000 2.418 248 G HA2 -0.225 2.438 3.960 -2.161 0.000 0.217 248 G HA3 -0.225 2.438 3.960 -2.161 0.000 0.217 248 G C 1.684 176.598 174.900 0.023 0.000 1.158 248 G CA 0.379 45.502 45.100 0.039 0.000 0.771 248 G HN 0.146 nan 8.290 nan 0.000 0.545 249 K N 0.349 120.756 120.400 0.011 0.000 2.063 249 K HA -0.071 2.952 4.320 -2.161 0.000 0.208 249 K C 2.387 178.967 176.600 -0.034 0.000 1.048 249 K CA 0.937 57.216 56.287 -0.014 0.000 0.928 249 K CB -0.386 32.105 32.500 -0.015 0.000 0.713 249 K HN 0.339 nan 8.250 nan 0.000 0.442 250 R N -0.119 120.360 120.500 -0.035 0.000 2.105 250 R HA -0.155 2.889 4.340 -2.161 0.000 0.239 250 R C 1.235 177.372 176.300 -0.272 0.000 1.135 250 R CA 1.550 57.556 56.100 -0.155 0.000 0.967 250 R CB -0.044 30.143 30.300 -0.189 0.000 0.861 250 R HN 0.211 nan 8.270 nan 0.000 0.442 251 Y N -0.417 119.829 120.300 -0.090 0.000 2.485 251 Y HA 0.198 3.454 4.550 -2.157 0.000 0.260 251 Y C 0.244 176.014 175.900 -0.218 0.000 1.173 251 Y CA -0.165 57.837 58.100 -0.162 0.000 1.252 251 Y CB 0.321 38.612 38.460 -0.281 0.000 1.123 251 Y HN 0.163 nan 8.280 nan 0.000 0.524 252 N N 1.160 119.835 118.700 -0.042 0.000 2.740 252 N HA -0.202 3.241 4.740 -2.161 0.000 0.248 252 N C -1.235 174.207 175.510 -0.114 0.000 1.062 252 N CA 0.527 53.537 53.050 -0.066 0.000 0.704 252 N CB -0.658 37.794 38.487 -0.059 0.000 0.968 252 N HN 0.079 nan 8.380 nan 0.000 0.547 253 K N -0.315 120.002 120.400 -0.140 0.000 2.385 253 K HA 0.493 3.516 4.320 -2.161 0.000 0.248 253 K C 0.464 177.003 176.600 -0.102 0.000 0.955 253 K CA -0.359 55.808 56.287 -0.201 0.000 0.816 253 K CB 1.175 33.407 32.500 -0.447 0.000 1.250 253 K HN 0.310 nan 8.250 nan 0.000 0.434 254 T N -2.091 112.416 114.554 -0.077 0.000 2.788 254 T HA 0.280 3.333 4.350 -2.161 0.000 0.287 254 T C 1.419 176.101 174.700 -0.031 0.000 1.007 254 T CA 0.011 62.087 62.100 -0.041 0.000 1.005 254 T CB 0.982 69.833 68.868 -0.028 0.000 1.012 254 T HN 0.495 nan 8.240 nan 0.000 0.530 255 A N 0.945 123.750 122.820 -0.025 0.000 1.933 255 A HA 0.192 3.216 4.320 -2.161 0.000 0.218 255 A C 2.660 180.231 177.584 -0.022 0.000 1.175 255 A CA 1.759 53.782 52.037 -0.024 0.000 0.628 255 A CB -1.567 17.411 19.000 -0.037 0.000 0.814 255 A HN 1.237 nan 8.150 nan 0.000 0.444 256 A N -0.496 122.311 122.820 -0.023 0.000 1.883 256 A HA -0.255 2.768 4.320 -2.161 0.000 0.217 256 A C 2.120 179.709 177.584 0.008 0.000 1.186 256 A CA 1.773 53.802 52.037 -0.013 0.000 0.624 256 A CB -0.647 18.348 19.000 -0.009 0.000 0.822 256 A HN 0.654 nan 8.150 nan 0.000 0.444 257 Q N -0.782 119.024 119.800 0.010 0.000 2.124 257 Q HA -0.112 2.931 4.340 -2.161 0.000 0.202 257 Q C 1.997 178.068 176.000 0.118 0.000 0.977 257 Q CA 1.160 56.986 55.803 0.039 0.000 0.850 257 Q CB -0.248 28.488 28.738 -0.002 0.000 0.901 257 Q HN 0.608 nan 8.270 nan 0.000 0.429 258 I N 0.530 121.153 120.570 0.089 0.000 2.202 258 I HA -0.198 2.675 4.170 -2.161 0.000 0.242 258 I C 2.542 178.718 176.117 0.098 0.000 1.091 258 I CA 1.185 62.559 61.300 0.122 0.000 1.368 258 I CB -1.357 36.681 38.000 0.062 0.000 1.058 258 I HN 0.178 nan 8.210 nan 0.000 0.410 259 V N -0.809 119.141 119.914 0.060 0.000 2.515 259 V HA -0.180 2.643 4.120 -2.161 0.000 0.250 259 V C 2.348 178.523 176.094 0.134 0.000 1.058 259 V CA 1.279 63.636 62.300 0.096 0.000 1.064 259 V CB -0.946 30.898 31.823 0.035 0.000 0.675 259 V HN 0.285 nan 8.190 nan 0.000 0.461 260 L N -0.142 121.113 121.223 0.053 0.000 2.027 260 L HA -0.063 2.981 4.340 -2.161 0.000 0.206 260 L C 2.923 179.744 176.870 -0.082 0.000 1.074 260 L CA 2.009 56.843 54.840 -0.009 0.000 0.745 260 L CB -0.656 41.371 42.059 -0.054 0.000 0.898 260 L HN 0.327 nan 8.230 nan 0.000 0.433 261 R N 0.430 120.866 120.500 -0.107 0.000 2.091 261 R HA -0.239 2.804 4.340 -2.161 0.000 0.238 261 R C 2.199 178.400 176.300 -0.165 0.000 1.136 261 R CA 1.617 57.559 56.100 -0.263 0.000 0.959 261 R CB -0.880 29.163 30.300 -0.430 0.000 0.856 261 R HN 0.250 nan 8.270 nan 0.000 0.437 262 F N 1.188 121.048 119.950 -0.150 0.000 2.065 262 F HA -0.261 2.972 4.527 -2.156 0.000 0.298 262 F C 1.774 177.519 175.800 -0.092 0.000 1.112 262 F CA 2.111 60.047 58.000 -0.106 0.000 1.212 262 F CB -0.694 38.273 39.000 -0.055 0.000 0.975 262 F HN 0.116 nan 8.300 nan 0.000 0.476 263 N N 1.064 119.554 118.700 -0.351 0.000 2.142 263 N HA -0.141 3.303 4.740 -2.161 0.000 0.186 263 N C 2.093 177.424 175.510 -0.299 0.000 1.023 263 N CA 1.828 54.627 53.050 -0.419 0.000 0.852 263 N CB -0.487 37.917 38.487 -0.139 0.000 0.998 263 N HN 0.655 nan 8.380 nan 0.000 0.424 264 I N -0.807 119.631 120.570 -0.220 0.000 2.394 264 I HA -0.143 2.731 4.170 -2.161 0.000 0.251 264 I C 2.205 178.211 176.117 -0.185 0.000 1.136 264 I CA 1.193 62.389 61.300 -0.173 0.000 1.425 264 I CB -0.387 37.510 38.000 -0.173 0.000 1.079 264 I HN -0.005 nan 8.210 nan 0.000 0.425 265 Q N 2.075 121.731 119.800 -0.240 0.000 2.291 265 Q HA -0.119 2.925 4.340 -2.161 0.000 0.205 265 Q C 2.047 177.925 176.000 -0.204 0.000 0.970 265 Q CA 1.228 56.904 55.803 -0.211 0.000 0.876 265 Q CB 0.039 28.646 28.738 -0.218 0.000 0.935 265 Q HN 0.685 nan 8.270 nan 0.000 0.455 266 R N -1.601 118.731 120.500 -0.281 0.000 2.388 266 R HA 0.230 3.273 4.340 -2.161 0.000 0.247 266 R C 0.673 176.866 176.300 -0.178 0.000 0.931 266 R CA 0.604 56.551 56.100 -0.254 0.000 1.082 266 R CB 0.189 30.252 30.300 -0.394 0.000 1.135 266 R HN 0.177 nan 8.270 nan 0.000 0.525 267 G N 0.780 109.494 108.800 -0.144 0.000 2.143 267 G HA2 -0.246 2.418 3.960 -2.161 0.000 0.248 267 G HA3 -0.246 2.418 3.960 -2.161 0.000 0.248 267 G C -0.109 174.743 174.900 -0.080 0.000 0.991 267 G CA 0.165 45.210 45.100 -0.092 0.000 0.689 267 G HN 0.205 nan 8.290 nan 0.000 0.522 268 V N 1.033 120.881 119.914 -0.109 0.000 2.394 268 V HA 0.506 3.330 4.120 -2.161 0.000 0.282 268 V C 1.016 177.088 176.094 -0.036 0.000 1.031 268 V CA -0.838 61.418 62.300 -0.073 0.000 0.881 268 V CB 1.779 33.538 31.823 -0.106 0.000 0.982 268 V HN 0.251 nan 8.190 nan 0.000 0.451 269 V N 6.209 126.131 119.914 0.013 0.000 2.637 269 V HA 0.262 3.085 4.120 -2.161 0.000 0.296 269 V C 0.211 176.343 176.094 0.063 0.000 1.046 269 V CA -0.053 62.279 62.300 0.053 0.000 1.066 269 V CB 1.395 33.277 31.823 0.099 0.000 0.968 269 V HN 0.759 nan 8.190 nan 0.000 0.483 270 V N 4.263 124.210 119.914 0.055 0.000 2.555 270 V HA 0.699 3.522 4.120 -2.161 0.000 0.302 270 V C -0.210 175.925 176.094 0.068 0.000 1.038 270 V CA -0.689 61.650 62.300 0.065 0.000 0.887 270 V CB 1.767 33.611 31.823 0.035 0.000 0.991 270 V HN 0.798 nan 8.190 nan 0.000 0.434 271 I N 0.896 121.525 120.570 0.099 0.000 2.997 271 I HA 0.523 3.396 4.170 -2.161 0.000 0.329 271 I C -2.486 173.711 176.117 0.133 0.000 1.367 271 I CA -1.872 59.478 61.300 0.083 0.000 0.902 271 I CB 1.101 39.148 38.000 0.078 0.000 2.104 271 I HN 0.419 nan 8.210 nan 0.000 0.581 272 P HA -0.018 nan 4.420 nan 0.000 0.265 272 P C -0.569 176.801 177.300 0.116 0.000 1.193 272 P CA 0.181 63.358 63.100 0.128 0.000 0.765 272 P CB 1.182 32.959 31.700 0.129 0.000 0.823 273 K N 2.326 122.766 120.400 0.067 0.000 2.159 273 K HA 0.470 3.493 4.320 -2.161 0.000 0.266 273 K C -1.054 175.525 176.600 -0.035 0.000 0.975 273 K CA -0.482 55.810 56.287 0.007 0.000 0.865 273 K CB 0.911 33.373 32.500 -0.063 0.000 1.087 273 K HN 0.470 nan 8.250 nan 0.000 0.446 274 S N 4.870 120.568 115.700 -0.004 0.000 2.584 274 S HA 0.437 3.610 4.470 -2.161 0.000 0.280 274 S C -0.816 173.934 174.600 0.251 0.000 1.162 274 S CA -0.639 57.579 58.200 0.030 0.000 0.951 274 S CB 0.344 63.583 63.200 0.064 0.000 1.108 274 S HN 0.581 nan 8.310 nan 0.000 0.464 275 F N 3.240 123.164 119.950 -0.043 0.000 2.684 275 F HA 0.322 3.549 4.527 -2.167 0.000 0.298 275 F C 1.111 176.888 175.800 -0.038 0.000 1.120 275 F CA -0.648 57.321 58.000 -0.051 0.000 1.332 275 F CB 0.433 39.397 39.000 -0.060 0.000 0.986 275 F HN 0.483 nan 8.300 nan 0.000 0.524 276 N N 1.958 120.747 118.700 0.148 0.000 2.424 276 N HA 0.086 3.529 4.740 -2.161 0.000 0.271 276 N C 0.834 176.381 175.510 0.062 0.000 0.985 276 N CA -0.195 52.903 53.050 0.080 0.000 0.921 276 N CB 1.786 40.306 38.487 0.055 0.000 1.149 276 N HN 0.216 nan 8.380 nan 0.000 0.492 277 L N 4.988 126.236 121.223 0.041 0.000 2.010 277 L HA -0.213 2.830 4.340 -2.161 0.000 0.219 277 L C 1.628 178.527 176.870 0.049 0.000 1.077 277 L CA 2.155 57.014 54.840 0.033 0.000 0.773 277 L CB -0.477 41.594 42.059 0.020 0.000 0.892 277 L HN 0.627 nan 8.230 nan 0.000 0.436 278 E N -0.489 119.738 120.200 0.046 0.000 2.072 278 E HA -0.138 2.915 4.350 -2.161 0.000 0.191 278 E C 2.324 178.965 176.600 0.068 0.000 0.985 278 E CA 1.347 57.779 56.400 0.052 0.000 0.801 278 E CB -0.212 29.510 29.700 0.038 0.000 0.750 278 E HN 0.467 nan 8.360 nan 0.000 0.452 279 R N 0.018 120.557 120.500 0.065 0.000 2.148 279 R HA 0.046 3.089 4.340 -2.161 0.000 0.223 279 R C 2.256 178.629 176.300 0.121 0.000 1.088 279 R CA 0.717 56.862 56.100 0.076 0.000 0.985 279 R CB -0.240 30.091 30.300 0.053 0.000 0.880 279 R HN 0.224 nan 8.270 nan 0.000 0.451 280 I N 1.050 121.694 120.570 0.122 0.000 2.179 280 I HA -0.296 2.577 4.170 -2.161 0.000 0.242 280 I C 2.076 178.375 176.117 0.304 0.000 1.088 280 I CA 1.548 62.947 61.300 0.165 0.000 1.357 280 I CB -0.144 37.891 38.000 0.059 0.000 1.051 280 I HN 0.093 nan 8.210 nan 0.000 0.409 281 K N 0.294 120.826 120.400 0.220 0.000 2.155 281 K HA -0.202 2.821 4.320 -2.161 0.000 0.203 281 K C 2.042 178.779 176.600 0.229 0.000 1.052 281 K CA 1.135 57.567 56.287 0.241 0.000 0.948 281 K CB -0.113 32.479 32.500 0.154 0.000 0.728 281 K HN 0.327 nan 8.250 nan 0.000 0.448 282 E N 1.258 121.555 120.200 0.162 0.000 2.051 282 E HA -0.202 2.851 4.350 -2.161 0.000 0.192 282 E C 1.398 178.068 176.600 0.116 0.000 0.991 282 E CA 1.184 57.652 56.400 0.112 0.000 0.799 282 E CB 0.086 29.829 29.700 0.072 0.000 0.748 282 E HN 0.206 nan 8.360 nan 0.000 0.449 283 N N -0.070 118.727 118.700 0.162 0.000 2.443 283 N HA -0.144 3.299 4.740 -2.161 0.000 0.184 283 N C 1.255 176.817 175.510 0.087 0.000 1.037 283 N CA 0.698 53.831 53.050 0.139 0.000 0.896 283 N CB -0.300 38.317 38.487 0.217 0.000 0.959 283 N HN 0.246 nan 8.380 nan 0.000 0.442 284 F N 1.557 121.488 119.950 -0.032 0.000 2.664 284 F HA 0.122 3.340 4.527 -2.182 0.000 0.296 284 F C 0.477 176.204 175.800 -0.123 0.000 1.125 284 F CA 0.179 58.060 58.000 -0.199 0.000 1.444 284 F CB 0.246 39.118 39.000 -0.214 0.000 1.114 284 F HN -0.155 nan 8.300 nan 0.000 0.576 285 Q N 2.358 122.138 119.800 -0.034 0.000 3.026 285 Q HA 0.199 3.243 4.340 -2.161 0.000 0.258 285 Q C 0.555 176.494 176.000 -0.101 0.000 1.388 285 Q CA 0.293 56.069 55.803 -0.044 0.000 1.000 285 Q CB -0.585 28.183 28.738 0.049 0.000 1.634 285 Q HN 0.709 nan 8.270 nan 0.000 0.571 286 I N -4.295 116.037 120.570 -0.397 0.000 3.817 286 I HA 0.281 3.154 4.170 -2.161 0.000 0.322 286 I C -0.400 175.277 176.117 -0.734 0.000 1.512 286 I CA -0.229 60.845 61.300 -0.376 0.000 1.066 286 I CB 0.159 37.843 38.000 -0.527 0.000 1.336 286 I HN -0.072 nan 8.210 nan 0.000 0.539 287 F N 1.738 121.588 119.950 -0.167 0.000 2.706 287 F HA 0.184 3.405 4.527 -2.176 0.000 0.308 287 F C 1.549 177.314 175.800 -0.059 0.000 1.095 287 F CA -0.267 57.621 58.000 -0.187 0.000 1.244 287 F CB 0.186 39.048 39.000 -0.231 0.000 1.063 287 F HN 0.181 nan 8.300 nan 0.000 0.582 288 D N 0.375 120.896 120.400 0.201 0.000 2.336 288 D HA 0.076 3.419 4.640 -2.161 0.000 0.228 288 D C 0.060 176.548 176.300 0.312 0.000 1.120 288 D CA 0.177 54.306 54.000 0.215 0.000 0.839 288 D CB -0.644 40.261 40.800 0.176 0.000 0.932 288 D HN 0.236 nan 8.370 nan 0.000 0.509 289 F N -1.177 118.754 119.950 -0.032 0.000 2.817 289 F HA 0.666 3.897 4.527 -2.159 0.000 0.317 289 F C -1.628 174.102 175.800 -0.117 0.000 1.168 289 F CA -1.396 56.578 58.000 -0.043 0.000 0.911 289 F CB 0.844 39.806 39.000 -0.064 0.000 1.337 289 F HN -0.112 nan 8.300 nan 0.000 0.464 290 S N 0.796 116.314 115.700 -0.304 0.000 2.550 290 S HA 0.799 3.972 4.470 -2.161 0.000 0.270 290 S C -1.716 172.722 174.600 -0.271 0.000 1.145 290 S CA -0.989 56.952 58.200 -0.431 0.000 0.852 290 S CB 1.643 64.726 63.200 -0.195 0.000 1.119 290 S HN 0.930 nan 8.310 nan 0.000 0.465 291 L N 2.434 123.504 121.223 -0.255 0.000 2.343 291 L HA 0.568 3.611 4.340 -2.161 0.000 0.275 291 L C 1.112 178.001 176.870 0.033 0.000 1.056 291 L CA -0.714 54.080 54.840 -0.077 0.000 0.804 291 L CB 1.672 43.698 42.059 -0.056 0.000 1.203 291 L HN 1.004 nan 8.230 nan 0.000 0.440 292 T N -2.311 112.315 114.554 0.119 0.000 2.813 292 T HA 0.098 3.151 4.350 -2.161 0.000 0.297 292 T C 0.875 175.614 174.700 0.065 0.000 1.036 292 T CA -0.540 61.615 62.100 0.092 0.000 1.044 292 T CB 0.837 69.770 68.868 0.109 0.000 0.993 292 T HN 0.672 nan 8.240 nan 0.000 0.535 293 E N 0.108 120.336 120.200 0.047 0.000 2.153 293 E HA -0.161 2.892 4.350 -2.161 0.000 0.194 293 E C 1.965 178.593 176.600 0.048 0.000 0.988 293 E CA 1.119 57.542 56.400 0.040 0.000 0.811 293 E CB -0.069 29.646 29.700 0.026 0.000 0.746 293 E HN 0.798 nan 8.360 nan 0.000 0.466 294 E N 1.426 121.655 120.200 0.049 0.000 2.106 294 E HA -0.179 2.874 4.350 -2.161 0.000 0.192 294 E C 1.588 178.219 176.600 0.053 0.000 0.984 294 E CA 1.277 57.704 56.400 0.044 0.000 0.806 294 E CB 0.089 29.813 29.700 0.040 0.000 0.750 294 E HN 0.279 nan 8.360 nan 0.000 0.458 295 E N -0.666 119.578 120.200 0.073 0.000 2.107 295 E HA -0.121 2.933 4.350 -2.161 0.000 0.191 295 E C 1.996 178.639 176.600 0.072 0.000 0.982 295 E CA 0.936 57.384 56.400 0.080 0.000 0.809 295 E CB -0.093 29.684 29.700 0.129 0.000 0.756 295 E HN 0.270 nan 8.360 nan 0.000 0.459 296 M N 0.920 120.581 119.600 0.102 0.000 2.149 296 M HA -0.164 3.019 4.480 -2.161 0.000 0.261 296 M C 1.913 178.303 176.300 0.150 0.000 1.064 296 M CA 1.604 57.011 55.300 0.178 0.000 1.102 296 M CB -0.596 32.095 32.600 0.151 0.000 1.369 296 M HN 0.010 nan 8.290 nan 0.000 0.408 297 K N -0.186 120.264 120.400 0.083 0.000 2.103 297 K HA -0.129 2.894 4.320 -2.161 0.000 0.204 297 K C 1.517 178.128 176.600 0.018 0.000 1.052 297 K CA 1.079 57.398 56.287 0.054 0.000 0.945 297 K CB -0.097 32.425 32.500 0.036 0.000 0.722 297 K HN 0.275 nan 8.250 nan 0.000 0.443 298 D N 0.875 121.279 120.400 0.007 0.000 2.224 298 D HA -0.063 3.281 4.640 -2.161 0.000 0.205 298 D C 1.833 178.095 176.300 -0.062 0.000 0.965 298 D CA 0.870 54.862 54.000 -0.014 0.000 0.852 298 D CB 0.033 40.834 40.800 0.001 0.000 0.947 298 D HN 0.194 nan 8.370 nan 0.000 0.494 299 I N 0.724 121.220 120.570 -0.122 0.000 2.277 299 I HA -0.146 2.727 4.170 -2.161 0.000 0.243 299 I C 2.443 178.320 176.117 -0.399 0.000 1.094 299 I CA 0.696 61.804 61.300 -0.320 0.000 1.393 299 I CB -0.037 37.629 38.000 -0.557 0.000 1.078 299 I HN -0.120 nan 8.210 nan 0.000 0.417 300 E N 1.417 121.460 120.200 -0.262 0.000 2.153 300 E HA -0.212 2.842 4.350 -2.161 0.000 0.194 300 E C 2.125 178.698 176.600 -0.046 0.000 0.988 300 E CA 1.360 57.719 56.400 -0.068 0.000 0.811 300 E CB 0.021 29.811 29.700 0.149 0.000 0.746 300 E HN 0.449 nan 8.360 nan 0.000 0.466 301 A N 0.478 123.272 122.820 -0.042 0.000 2.216 301 A HA -0.065 2.959 4.320 -2.161 0.000 0.214 301 A C 2.082 179.654 177.584 -0.021 0.000 1.160 301 A CA 0.429 52.450 52.037 -0.025 0.000 0.725 301 A CB -0.408 18.581 19.000 -0.018 0.000 0.784 301 A HN 0.223 nan 8.150 nan 0.000 0.472 302 L N -0.550 120.661 121.223 -0.020 0.000 2.492 302 L HA -0.007 3.036 4.340 -2.161 0.000 0.223 302 L C 0.865 177.789 176.870 0.090 0.000 1.132 302 L CA -0.283 54.586 54.840 0.049 0.000 0.850 302 L CB -0.578 41.540 42.059 0.099 0.000 0.966 302 L HN 0.375 nan 8.230 nan 0.000 0.454 303 N N 1.430 120.158 118.700 0.046 0.000 2.357 303 N HA -0.114 3.329 4.740 -2.161 0.000 0.257 303 N C 0.672 176.181 175.510 -0.003 0.000 1.250 303 N CA 0.890 53.965 53.050 0.042 0.000 0.862 303 N CB 0.569 39.036 38.487 -0.034 0.000 1.066 303 N HN 0.098 nan 8.380 nan 0.000 0.468 304 K N 1.903 122.306 120.400 0.006 0.000 2.391 304 K HA 0.161 3.184 4.320 -2.161 0.000 0.197 304 K C -0.265 176.339 176.600 0.007 0.000 1.087 304 K CA -0.289 55.963 56.287 -0.058 0.000 1.012 304 K CB 0.247 32.634 32.500 -0.188 0.000 0.925 304 K HN 0.557 nan 8.250 nan 0.000 0.547 305 N N 0.786 119.549 118.700 0.105 0.000 2.776 305 N HA -0.128 3.315 4.740 -2.161 0.000 0.250 305 N C -1.298 174.375 175.510 0.272 0.000 1.112 305 N CA 0.608 53.792 53.050 0.223 0.000 0.733 305 N CB -1.123 37.410 38.487 0.077 0.000 1.097 305 N HN -0.061 nan 8.380 nan 0.000 0.558 306 V N 1.112 121.119 119.914 0.155 0.000 2.487 306 V HA 0.377 3.201 4.120 -2.161 0.000 0.298 306 V C 0.711 176.586 176.094 -0.364 0.000 1.028 306 V CA -0.707 61.521 62.300 -0.120 0.000 0.860 306 V CB 2.094 33.806 31.823 -0.185 0.000 0.991 306 V HN 0.048 nan 8.190 nan 0.000 0.427 307 R N 2.986 123.139 120.500 -0.578 0.000 2.410 307 R HA 0.442 3.485 4.340 -2.161 0.000 0.288 307 R C 0.192 176.253 176.300 -0.398 0.000 1.051 307 R CA -0.255 55.411 56.100 -0.723 0.000 1.021 307 R CB 1.024 30.808 30.300 -0.859 0.000 1.032 307 R HN 0.660 nan 8.270 nan 0.000 0.481 308 F N 0.443 120.334 119.950 -0.097 0.000 2.473 308 F HA 0.042 3.271 4.527 -2.163 0.000 0.294 308 F C 0.780 176.550 175.800 -0.051 0.000 1.103 308 F CA 0.137 58.104 58.000 -0.056 0.000 1.442 308 F CB 0.781 39.765 39.000 -0.028 0.000 1.097 308 F HN 0.131 nan 8.300 nan 0.000 0.547 309 V N 0.899 120.914 119.914 0.169 0.000 2.257 309 V HA 0.147 2.970 4.120 -2.161 0.000 0.269 309 V C 0.163 176.369 176.094 0.186 0.000 1.040 309 V CA -0.320 62.141 62.300 0.268 0.000 0.813 309 V CB 0.819 32.946 31.823 0.507 0.000 1.065 309 V HN 0.218 nan 8.190 nan 0.000 0.457 310 E N 3.431 123.747 120.200 0.193 0.000 2.251 310 E HA 0.251 3.305 4.350 -2.161 0.000 0.194 310 E C 0.657 177.537 176.600 0.467 0.000 0.964 310 E CA 0.051 56.612 56.400 0.270 0.000 0.868 310 E CB 0.292 30.075 29.700 0.139 0.000 0.828 310 E HN 0.620 nan 8.360 nan 0.000 0.481 311 L N 1.383 122.772 121.223 0.276 0.000 3.737 311 L HA -0.281 2.762 4.340 -2.161 0.000 0.418 311 L C 1.066 177.950 176.870 0.024 0.000 1.216 311 L CA -0.304 54.587 54.840 0.086 0.000 0.915 311 L CB -1.835 40.385 42.059 0.268 0.000 1.834 311 L HN 0.271 nan 8.230 nan 0.000 0.943 312 L N -0.358 120.874 121.223 0.014 0.000 2.089 312 L HA -0.266 2.777 4.340 -2.161 0.000 0.213 312 L C 2.710 179.462 176.870 -0.197 0.000 1.079 312 L CA 2.235 57.033 54.840 -0.071 0.000 0.758 312 L CB -0.513 41.531 42.059 -0.026 0.000 0.891 312 L HN 0.714 nan 8.230 nan 0.000 0.433 313 M N -2.058 117.355 119.600 -0.313 0.000 2.623 313 M HA -0.193 2.990 4.480 -2.161 0.000 0.258 313 M C 0.697 176.793 176.300 -0.341 0.000 1.067 313 M CA 1.653 56.723 55.300 -0.385 0.000 1.068 313 M CB -0.738 31.523 32.600 -0.566 0.000 1.409 313 M HN 0.336 nan 8.290 nan 0.000 0.504 314 W N 2.166 123.345 121.300 -0.202 0.000 2.653 314 W HA 0.312 3.673 4.660 -2.163 0.000 0.391 314 W C 1.713 178.046 176.519 -0.310 0.000 0.962 314 W CA -0.469 56.799 57.345 -0.129 0.000 1.900 314 W CB -0.744 28.680 29.460 -0.061 0.000 1.176 314 W HN 0.469 nan 8.180 nan 0.000 0.582 315 R N 1.086 121.287 120.500 -0.498 0.000 2.237 315 R HA -0.116 2.927 4.340 -2.161 0.000 0.219 315 R C 0.986 177.158 176.300 -0.214 0.000 1.080 315 R CA 1.882 57.292 56.100 -1.150 0.000 0.995 315 R CB -0.628 29.215 30.300 -0.761 0.000 0.875 315 R HN 0.017 nan 8.270 nan 0.000 0.462 316 D N -0.238 120.189 120.400 0.046 0.000 2.333 316 D HA -0.127 3.217 4.640 -2.161 0.000 0.208 316 D C 0.455 176.904 176.300 0.248 0.000 0.984 316 D CA 0.086 54.196 54.000 0.183 0.000 0.873 316 D CB -0.623 40.298 40.800 0.203 0.000 0.935 316 D HN 0.236 nan 8.370 nan 0.000 0.521 317 H N 2.011 121.149 119.070 0.113 0.000 2.928 317 H HA 0.047 3.307 4.556 -2.160 0.000 0.338 317 H C -1.552 173.772 175.328 -0.006 0.000 1.047 317 H CA -0.859 55.105 56.048 -0.139 0.000 1.435 317 H CB 1.627 31.032 29.762 -0.595 0.000 1.428 317 H HN -0.191 nan 8.280 nan 0.000 0.590 318 P HA -0.137 nan 4.420 nan 0.000 0.216 318 P C 0.590 178.001 177.300 0.185 0.000 1.150 318 P CA 1.285 64.412 63.100 0.044 0.000 0.843 318 P CB 0.382 32.026 31.700 -0.093 0.000 0.787 319 E N -2.008 118.435 120.200 0.405 0.000 2.403 319 E HA 0.020 3.073 4.350 -2.161 0.000 0.188 319 E C -0.117 176.428 176.600 -0.092 0.000 1.056 319 E CA -0.520 55.911 56.400 0.051 0.000 0.892 319 E CB -0.785 28.853 29.700 -0.104 0.000 1.049 319 E HN 0.346 nan 8.360 nan 0.000 0.465 320 Y N 3.591 123.835 120.300 -0.092 0.000 2.729 320 Y HA -0.014 3.241 4.550 -2.159 0.000 0.331 320 Y C -1.256 174.481 175.900 -0.272 0.000 1.208 320 Y CA -1.522 56.435 58.100 -0.238 0.000 1.521 320 Y CB 0.867 39.222 38.460 -0.175 0.000 1.233 320 Y HN -0.010 nan 8.280 nan 0.000 0.539 321 P HA -0.057 nan 4.420 nan 0.000 0.235 321 P C 0.763 177.840 177.300 -0.371 0.000 1.177 321 P CA 1.093 63.851 63.100 -0.571 0.000 0.785 321 P CB 0.050 31.436 31.700 -0.523 0.000 0.885 322 F N -1.200 118.247 119.950 -0.838 0.000 2.797 322 F HA 0.056 3.284 4.527 -2.164 0.000 0.302 322 F C 2.384 178.104 175.800 -0.134 0.000 1.130 322 F CA -0.350 57.368 58.000 -0.470 0.000 1.387 322 F CB -0.408 38.287 39.000 -0.509 0.000 1.107 322 F HN -0.001 nan 8.300 nan 0.000 0.577 323 H N -0.003 119.181 119.070 0.190 0.000 2.372 323 H HA -0.004 3.255 4.556 -2.160 0.000 0.301 323 H C 0.632 176.040 175.328 0.134 0.000 1.065 323 H CA 0.703 56.891 56.048 0.233 0.000 1.364 323 H CB -0.324 29.576 29.762 0.230 0.000 1.406 323 H HN 0.119 nan 8.280 nan 0.000 0.521 324 D N 1.008 121.529 120.400 0.201 0.000 2.368 324 D HA -0.064 3.280 4.640 -2.161 0.000 0.240 324 D C 1.454 177.821 176.300 0.113 0.000 1.169 324 D CA 0.065 54.122 54.000 0.095 0.000 0.906 324 D CB 1.313 42.104 40.800 -0.015 0.000 1.187 324 D HN 0.327 nan 8.370 nan 0.000 0.435 325 E N 0.720 120.980 120.200 0.100 0.000 2.049 325 E HA -0.210 2.843 4.350 -2.161 0.000 0.198 325 E C -0.092 176.667 176.600 0.266 0.000 1.007 325 E CA 1.534 58.043 56.400 0.182 0.000 0.809 325 E CB 0.192 30.029 29.700 0.229 0.000 0.749 325 E HN 0.612 nan 8.360 nan 0.000 0.450 326 Y N 0.000 120.313 120.300 0.022 0.000 2.660 326 Y HA 0.000 3.252 4.550 -2.163 0.000 0.201 326 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 326 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758