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 2e3d_1_C DATA FIRST_RESID 4 DATA SEQUENCE INTKVKKAVI PVAGLGTRML PATKAIPKEM LPLVDKPLIQ YVVNECIAAG DATA SEQUENCE ITEIVLVTHS SKNSIENHFD TSFELEAMLE XXXXRQLLDE VQSICPPHVT DATA SEQUENCE IMQVRQGLAK GLGHAVLCAH PVVGDEPVAV ILPDVILDEY ESDLSQDNLA DATA SEQUENCE EMIRRFDETG HSQIMVEPVA DVTAYGVVDC KGVELAPGES VPMVGVVXXP DATA SEQUENCE KADVAPSNLA IVGRYVLSAD IWPLLAKTPP GAGDEIQLTD AIDMLIEKET DATA SEQUENCE VEAYHMKGKS HDCGNKLGYM QAFVEYGIRH NTLGTEFKAW LEEE 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.128 176.117 0.018 0.000 1.063 4 I CA 0.000 61.307 61.300 0.012 0.000 1.566 4 I CB 0.000 38.006 38.000 0.010 0.000 1.214 5 N N 2.137 120.851 118.700 0.023 0.000 2.530 5 N HA 0.259 4.995 4.740 -0.005 0.000 0.273 5 N C -0.093 175.444 175.510 0.044 0.000 1.173 5 N CA 0.024 53.092 53.050 0.031 0.000 0.967 5 N CB 1.395 39.899 38.487 0.029 0.000 1.109 5 N HN 0.684 nan 8.380 nan 0.000 0.453 6 T N 0.600 115.186 114.554 0.054 0.000 2.680 6 T HA 0.044 4.390 4.350 -0.005 0.000 0.314 6 T C 1.121 175.876 174.700 0.091 0.000 1.045 6 T CA 0.274 62.424 62.100 0.084 0.000 1.025 6 T CB 0.342 69.264 68.868 0.091 0.000 1.000 6 T HN 0.302 nan 8.240 nan 0.000 0.535 7 K N 1.079 121.562 120.400 0.137 0.000 2.353 7 K HA 0.188 4.505 4.320 -0.005 0.000 0.195 7 K C 0.122 176.785 176.600 0.104 0.000 1.031 7 K CA 0.157 56.522 56.287 0.130 0.000 1.079 7 K CB 0.506 33.112 32.500 0.178 0.000 0.857 7 K HN 0.386 nan 8.250 nan 0.000 0.535 8 V N 3.235 123.197 119.914 0.081 0.000 2.326 8 V HA 0.087 4.204 4.120 -0.005 0.000 0.249 8 V C 1.180 177.286 176.094 0.020 0.000 1.114 8 V CA 0.353 62.654 62.300 0.002 0.000 1.028 8 V CB 0.279 32.065 31.823 -0.063 0.000 1.170 8 V HN 0.136 nan 8.190 nan 0.000 0.494 9 K N 2.497 122.917 120.400 0.033 0.000 2.242 9 K HA 0.182 4.499 4.320 -0.005 0.000 0.200 9 K C 0.533 177.146 176.600 0.021 0.000 1.050 9 K CA 0.560 56.865 56.287 0.030 0.000 0.981 9 K CB 0.387 32.908 32.500 0.034 0.000 0.795 9 K HN 0.468 nan 8.250 nan 0.000 0.477 10 K N 0.518 120.935 120.400 0.028 0.000 2.207 10 K HA 0.475 4.792 4.320 -0.005 0.000 0.255 10 K C -1.176 175.437 176.600 0.021 0.000 0.941 10 K CA -0.626 55.677 56.287 0.026 0.000 0.825 10 K CB 2.147 34.676 32.500 0.048 0.000 1.119 10 K HN -0.052 nan 8.250 nan 0.000 0.430 11 A N 1.995 124.821 122.820 0.009 0.000 2.317 11 A HA 0.546 4.862 4.320 -0.005 0.000 0.327 11 A C -0.730 176.866 177.584 0.020 0.000 1.178 11 A CA -0.654 51.387 52.037 0.007 0.000 0.817 11 A CB 1.025 20.021 19.000 -0.007 0.000 1.189 11 A HN 0.420 nan 8.150 nan 0.000 0.489 12 V N 3.582 123.515 119.914 0.032 0.000 2.417 12 V HA 0.395 4.512 4.120 -0.005 0.000 0.291 12 V C -0.434 175.677 176.094 0.029 0.000 1.024 12 V CA -0.179 62.147 62.300 0.043 0.000 0.861 12 V CB 1.343 33.215 31.823 0.080 0.000 0.985 12 V HN 0.713 nan 8.190 nan 0.000 0.436 13 I N 6.973 127.558 120.570 0.025 0.000 2.390 13 I HA 0.354 4.520 4.170 -0.005 0.000 0.283 13 I C -2.627 173.509 176.117 0.032 0.000 1.016 13 I CA -2.005 59.310 61.300 0.026 0.000 1.151 13 I CB 2.086 40.096 38.000 0.015 0.000 1.293 13 I HN 0.399 nan 8.210 nan 0.000 0.458 14 P HA 0.033 nan 4.420 nan 0.000 0.276 14 P C 0.560 177.880 177.300 0.033 0.000 1.264 14 P CA 0.054 63.174 63.100 0.034 0.000 0.769 14 P CB 0.749 32.465 31.700 0.026 0.000 0.840 15 V N 0.566 120.502 119.914 0.037 0.000 3.199 15 V HA 0.484 4.600 4.120 -0.005 0.000 0.331 15 V C 1.214 177.327 176.094 0.032 0.000 1.446 15 V CA 0.709 63.030 62.300 0.034 0.000 1.120 15 V CB -0.042 31.810 31.823 0.048 0.000 1.051 15 V HN 0.328 nan 8.190 nan 0.000 0.495 16 A N 0.970 123.811 122.820 0.035 0.000 2.072 16 A HA 0.560 4.877 4.320 -0.005 0.000 0.216 16 A C 1.553 179.104 177.584 -0.054 0.000 1.156 16 A CA 0.837 52.901 52.037 0.045 0.000 0.701 16 A CB -0.618 18.435 19.000 0.090 0.000 0.816 16 A HN 0.933 nan 8.150 nan 0.000 0.458 17 G N -0.683 108.085 108.800 -0.054 0.000 2.636 17 G HA2 0.438 4.395 3.960 -0.005 0.000 0.246 17 G HA3 0.438 4.395 3.960 -0.005 0.000 0.246 17 G C -0.219 174.594 174.900 -0.146 0.000 1.216 17 G CA -0.468 44.577 45.100 -0.091 0.000 0.854 17 G HN 0.274 nan 8.290 nan 0.000 0.572 18 L N 2.036 123.166 121.223 -0.155 0.000 2.321 18 L HA 0.290 4.626 4.340 -0.005 0.000 0.272 18 L C 1.184 178.003 176.870 -0.085 0.000 1.050 18 L CA -0.733 54.019 54.840 -0.146 0.000 0.893 18 L CB 1.037 43.005 42.059 -0.151 0.000 1.272 18 L HN 0.660 nan 8.230 nan 0.000 0.435 19 G N 1.348 110.105 108.800 -0.072 0.000 2.687 19 G HA2 0.006 3.962 3.960 -0.005 0.000 0.288 19 G HA3 0.006 3.962 3.960 -0.005 0.000 0.288 19 G C 1.060 175.932 174.900 -0.047 0.000 0.713 19 G CA -0.143 44.923 45.100 -0.055 0.000 2.023 19 G HN 0.640 nan 8.290 nan 0.000 0.529 20 T N 2.117 116.648 114.554 -0.038 0.000 2.714 20 T HA -0.202 4.145 4.350 -0.005 0.000 0.268 20 T C 2.600 177.286 174.700 -0.023 0.000 1.036 20 T CA 1.512 63.595 62.100 -0.029 0.000 1.148 20 T CB -0.060 68.794 68.868 -0.023 0.000 0.856 20 T HN 0.450 nan 8.240 nan 0.000 0.462 21 R N 0.711 121.198 120.500 -0.021 0.000 2.280 21 R HA 0.229 4.565 4.340 -0.005 0.000 0.207 21 R C 1.628 177.919 176.300 -0.016 0.000 1.043 21 R CA 0.537 56.630 56.100 -0.013 0.000 1.006 21 R CB -0.291 30.005 30.300 -0.007 0.000 0.885 21 R HN 0.398 nan 8.270 nan 0.000 0.467 22 M N -0.172 119.408 119.600 -0.034 0.000 2.356 22 M HA 0.241 4.718 4.480 -0.005 0.000 0.262 22 M C -0.048 176.227 176.300 -0.041 0.000 1.097 22 M CA -0.150 55.121 55.300 -0.048 0.000 0.991 22 M CB -0.023 32.516 32.600 -0.103 0.000 1.450 22 M HN 0.002 nan 8.290 nan 0.000 0.495 23 L N 2.376 123.581 121.223 -0.029 0.000 2.452 23 L HA 0.086 4.422 4.340 -0.005 0.000 0.267 23 L C -0.865 175.998 176.870 -0.012 0.000 1.188 23 L CA -0.954 53.873 54.840 -0.022 0.000 0.821 23 L CB 0.234 42.282 42.059 -0.019 0.000 1.102 23 L HN 0.020 nan 8.230 nan 0.000 0.470 24 P HA 0.045 nan 4.420 nan 0.000 0.245 24 P C 0.989 178.280 177.300 -0.016 0.000 1.206 24 P CA 0.329 63.423 63.100 -0.011 0.000 0.781 24 P CB 0.272 31.969 31.700 -0.005 0.000 0.994 25 A N 1.121 123.930 122.820 -0.019 0.000 1.903 25 A HA -0.204 4.113 4.320 -0.005 0.000 0.219 25 A C 2.018 179.580 177.584 -0.037 0.000 1.191 25 A CA 2.644 54.666 52.037 -0.026 0.000 0.638 25 A CB -1.934 17.045 19.000 -0.034 0.000 0.823 25 A HN 0.386 nan 8.150 nan 0.000 0.451 26 T N -2.658 111.866 114.554 -0.050 0.000 3.272 26 T HA 0.194 4.541 4.350 -0.005 0.000 0.250 26 T C 1.248 175.926 174.700 -0.037 0.000 1.082 26 T CA 0.706 62.775 62.100 -0.052 0.000 0.968 26 T CB 0.098 68.924 68.868 -0.070 0.000 1.015 26 T HN 0.572 nan 8.240 nan 0.000 0.563 27 K N 1.399 121.784 120.400 -0.025 0.000 2.097 27 K HA 0.100 4.417 4.320 -0.005 0.000 0.205 27 K C 1.690 178.284 176.600 -0.010 0.000 1.050 27 K CA 1.215 57.491 56.287 -0.017 0.000 0.938 27 K CB -0.205 32.288 32.500 -0.011 0.000 0.718 27 K HN 0.437 nan 8.250 nan 0.000 0.442 28 A N 1.090 123.906 122.820 -0.006 0.000 2.635 28 A HA 0.285 4.601 4.320 -0.005 0.000 0.279 28 A C 0.238 177.824 177.584 0.004 0.000 1.122 28 A CA -0.675 51.365 52.037 0.004 0.000 0.965 28 A CB 0.109 19.114 19.000 0.008 0.000 1.221 28 A HN 0.381 nan 8.150 nan 0.000 0.566 29 I N -3.388 117.178 120.570 -0.007 0.000 2.730 29 I HA 0.675 4.841 4.170 -0.005 0.000 0.298 29 I C -3.327 172.777 176.117 -0.021 0.000 1.089 29 I CA -2.939 58.356 61.300 -0.008 0.000 1.041 29 I CB 2.249 40.242 38.000 -0.010 0.000 1.235 29 I HN -0.229 nan 8.210 nan 0.000 0.423 30 P HA 0.149 nan 4.420 nan 0.000 0.268 30 P C -0.032 177.238 177.300 -0.051 0.000 1.205 30 P CA -0.318 62.767 63.100 -0.025 0.000 0.771 30 P CB 0.659 32.358 31.700 -0.002 0.000 0.858 31 K N 1.840 122.201 120.400 -0.065 0.000 2.209 31 K HA -0.174 4.143 4.320 -0.005 0.000 0.204 31 K C 0.790 177.338 176.600 -0.087 0.000 1.048 31 K CA 1.583 57.811 56.287 -0.098 0.000 0.940 31 K CB -0.348 32.096 32.500 -0.092 0.000 0.729 31 K HN 0.268 nan 8.250 nan 0.000 0.451 32 E N 0.406 120.579 120.200 -0.044 0.000 2.478 32 E HA 0.012 4.359 4.350 -0.005 0.000 0.198 32 E C 1.242 177.822 176.600 -0.035 0.000 1.046 32 E CA 0.664 57.051 56.400 -0.020 0.000 0.870 32 E CB 0.051 29.762 29.700 0.018 0.000 0.818 32 E HN 0.299 nan 8.360 nan 0.000 0.527 33 M N -0.054 119.514 119.600 -0.054 0.000 2.371 33 M HA 0.175 4.652 4.480 -0.005 0.000 0.246 33 M C 0.045 176.308 176.300 -0.062 0.000 1.103 33 M CA 0.023 55.276 55.300 -0.078 0.000 1.010 33 M CB -0.120 32.444 32.600 -0.059 0.000 1.457 33 M HN 0.038 nan 8.290 nan 0.000 0.486 34 L N 4.178 125.358 121.223 -0.072 0.000 2.455 34 L HA 0.107 4.444 4.340 -0.005 0.000 0.272 34 L C -1.844 175.076 176.870 0.083 0.000 1.174 34 L CA -1.127 53.675 54.840 -0.063 0.000 0.869 34 L CB 0.174 42.041 42.059 -0.319 0.000 1.130 34 L HN -0.065 nan 8.230 nan 0.000 0.474 35 P HA 0.156 nan 4.420 nan 0.000 0.288 35 P C -0.899 176.599 177.300 0.331 0.000 1.267 35 P CA -0.650 62.583 63.100 0.220 0.000 0.815 35 P CB 1.643 33.449 31.700 0.176 0.000 0.989 36 L N 5.660 126.954 121.223 0.118 0.000 2.314 36 L HA 0.167 4.504 4.340 -0.005 0.000 0.275 36 L C 0.908 177.594 176.870 -0.307 0.000 1.068 36 L CA 0.279 55.026 54.840 -0.154 0.000 0.894 36 L CB -0.389 41.413 42.059 -0.430 0.000 1.275 36 L HN 0.372 nan 8.230 nan 0.000 0.432 37 V N 1.134 120.534 119.914 -0.856 0.000 0.661 37 V HA -0.397 3.720 4.120 -0.005 0.000 0.092 37 V C 0.728 176.685 176.094 -0.229 0.000 1.201 37 V CA 1.752 63.577 62.300 -0.792 0.000 3.194 37 V CB -1.120 30.384 31.823 -0.531 0.000 0.411 37 V HN 0.864 nan 8.190 nan 0.000 0.399 38 D N 0.139 120.493 120.400 -0.077 0.000 2.636 38 D HA 0.360 4.997 4.640 -0.005 0.000 0.270 38 D C -0.172 176.129 176.300 0.002 0.000 1.430 38 D CA -0.061 53.933 54.000 -0.009 0.000 0.796 38 D CB 0.376 41.185 40.800 0.016 0.000 1.117 38 D HN 0.733 nan 8.370 nan 0.000 0.480 39 K N 1.157 121.560 120.400 0.004 0.000 2.501 39 K HA 0.425 4.741 4.320 -0.005 0.000 0.252 39 K C -2.927 173.680 176.600 0.012 0.000 0.934 39 K CA -1.755 54.494 56.287 -0.063 0.000 0.797 39 K CB 3.221 35.551 32.500 -0.283 0.000 1.270 39 K HN -0.126 nan 8.250 nan 0.000 0.431 40 P HA 0.066 nan 4.420 nan 0.000 0.274 40 P C 0.596 177.942 177.300 0.077 0.000 1.237 40 P CA -0.277 62.771 63.100 -0.086 0.000 0.793 40 P CB 0.785 32.292 31.700 -0.321 0.000 0.977 41 L N 1.354 122.633 121.223 0.095 0.000 2.081 41 L HA -0.208 4.129 4.340 -0.005 0.000 0.212 41 L C 2.446 179.427 176.870 0.185 0.000 1.080 41 L CA 1.284 56.211 54.840 0.145 0.000 0.754 41 L CB -0.748 41.336 42.059 0.042 0.000 0.893 41 L HN 0.346 nan 8.230 nan 0.000 0.433 42 I N -0.087 120.546 120.570 0.105 0.000 2.493 42 I HA -0.294 3.872 4.170 -0.005 0.000 0.254 42 I C 2.559 178.849 176.117 0.288 0.000 1.160 42 I CA 1.418 62.825 61.300 0.178 0.000 1.445 42 I CB -0.266 37.862 38.000 0.212 0.000 1.086 42 I HN 0.298 nan 8.210 nan 0.000 0.433 43 Q N -0.979 118.921 119.800 0.166 0.000 2.172 43 Q HA -0.226 4.111 4.340 -0.005 0.000 0.200 43 Q C 2.096 178.156 176.000 0.098 0.000 0.964 43 Q CA 1.570 57.488 55.803 0.192 0.000 0.855 43 Q CB -0.261 28.421 28.738 -0.094 0.000 0.918 43 Q HN 0.579 nan 8.270 nan 0.000 0.444 44 Y N -0.425 119.893 120.300 0.029 0.000 2.145 44 Y HA -0.216 4.333 4.550 -0.002 0.000 0.286 44 Y C 2.330 178.249 175.900 0.032 0.000 1.145 44 Y CA 1.260 59.360 58.100 -0.001 0.000 1.148 44 Y CB -0.253 38.165 38.460 -0.070 0.000 0.981 44 Y HN -0.032 nan 8.280 nan 0.000 0.507 45 V N -1.083 118.966 119.914 0.226 0.000 2.392 45 V HA -0.262 3.855 4.120 -0.005 0.000 0.249 45 V C 2.114 178.256 176.094 0.081 0.000 1.059 45 V CA 1.561 63.941 62.300 0.132 0.000 1.051 45 V CB -0.831 31.055 31.823 0.106 0.000 0.658 45 V HN 0.253 nan 8.190 nan 0.000 0.455 46 V N 0.344 120.305 119.914 0.078 0.000 2.548 46 V HA -0.150 3.966 4.120 -0.005 0.000 0.249 46 V C 2.282 178.379 176.094 0.004 0.000 1.055 46 V CA 1.638 63.925 62.300 -0.020 0.000 1.065 46 V CB -0.717 31.004 31.823 -0.170 0.000 0.681 46 V HN 0.561 nan 8.190 nan 0.000 0.462 47 N N 0.128 118.862 118.700 0.057 0.000 2.244 47 N HA -0.172 4.565 4.740 -0.005 0.000 0.183 47 N C 1.906 177.438 175.510 0.036 0.000 1.016 47 N CA 1.354 54.428 53.050 0.040 0.000 0.866 47 N CB -0.118 38.389 38.487 0.033 0.000 0.980 47 N HN 0.669 nan 8.380 nan 0.000 0.430 48 E N 0.535 120.767 120.200 0.052 0.000 2.072 48 E HA -0.126 4.221 4.350 -0.005 0.000 0.191 48 E C 1.728 178.343 176.600 0.025 0.000 0.985 48 E CA 0.882 57.310 56.400 0.046 0.000 0.801 48 E CB -0.017 29.723 29.700 0.066 0.000 0.750 48 E HN 0.235 nan 8.360 nan 0.000 0.452 49 C N 0.553 119.861 119.300 0.014 0.000 2.429 49 C HA -0.106 4.351 4.460 -0.005 0.000 0.277 49 C C 2.641 177.630 174.990 -0.002 0.000 1.262 49 C CA 0.585 59.602 59.018 -0.003 0.000 1.733 49 C CB -0.900 26.827 27.740 -0.021 0.000 2.010 49 C HN 0.492 nan 8.230 nan 0.000 0.483 50 I N 1.367 121.935 120.570 -0.003 0.000 2.179 50 I HA -0.200 3.967 4.170 -0.005 0.000 0.242 50 I C 2.781 178.915 176.117 0.028 0.000 1.088 50 I CA 1.638 62.943 61.300 0.008 0.000 1.357 50 I CB -0.662 37.337 38.000 -0.001 0.000 1.051 50 I HN 0.265 nan 8.210 nan 0.000 0.409 51 A N 0.818 123.654 122.820 0.027 0.000 1.940 51 A HA -0.158 4.158 4.320 -0.005 0.000 0.219 51 A C 2.352 179.951 177.584 0.024 0.000 1.176 51 A CA 1.839 53.894 52.037 0.029 0.000 0.631 51 A CB -0.776 18.239 19.000 0.026 0.000 0.814 51 A HN 0.451 nan 8.150 nan 0.000 0.446 52 A N -1.872 120.958 122.820 0.017 0.000 2.252 52 A HA 0.395 4.712 4.320 -0.005 0.000 0.207 52 A C 1.771 179.364 177.584 0.015 0.000 1.194 52 A CA 1.230 53.273 52.037 0.010 0.000 0.809 52 A CB -1.064 17.933 19.000 -0.005 0.000 0.814 52 A HN 1.931 nan 8.150 nan 0.000 0.482 53 G N -1.172 107.642 108.800 0.025 0.000 2.175 53 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.244 53 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.244 53 G C 0.073 174.991 174.900 0.029 0.000 0.982 53 G CA 0.086 45.206 45.100 0.033 0.000 0.641 53 G HN 0.374 nan 8.290 nan 0.000 0.527 54 I N 2.116 122.695 120.570 0.015 0.000 2.441 54 I HA 0.316 4.482 4.170 -0.005 0.000 0.287 54 I C 1.549 177.667 176.117 0.002 0.000 1.049 54 I CA 1.082 62.386 61.300 0.007 0.000 1.381 54 I CB 1.157 39.153 38.000 -0.007 0.000 1.409 54 I HN 0.282 nan 8.210 nan 0.000 0.523 55 T N 0.856 115.412 114.554 0.004 0.000 3.091 55 T HA 0.322 4.669 4.350 -0.005 0.000 0.277 55 T C 0.252 174.933 174.700 -0.033 0.000 0.996 55 T CA -0.373 61.720 62.100 -0.011 0.000 0.897 55 T CB 0.002 68.891 68.868 0.035 0.000 1.109 55 T HN 0.580 nan 8.240 nan 0.000 0.534 56 E N 0.939 121.123 120.200 -0.027 0.000 2.216 56 E HA 0.616 4.963 4.350 -0.005 0.000 0.260 56 E C -1.498 175.079 176.600 -0.038 0.000 0.880 56 E CA -0.609 55.773 56.400 -0.031 0.000 0.765 56 E CB 2.034 31.727 29.700 -0.011 0.000 1.174 56 E HN 0.279 nan 8.360 nan 0.000 0.417 57 I N 2.599 123.131 120.570 -0.062 0.000 2.433 57 I HA 0.270 4.437 4.170 -0.005 0.000 0.292 57 I C -0.885 175.203 176.117 -0.049 0.000 1.001 57 I CA -0.871 60.389 61.300 -0.067 0.000 1.119 57 I CB 1.971 39.894 38.000 -0.129 0.000 1.289 57 I HN 0.248 nan 8.210 nan 0.000 0.438 58 V N 7.157 127.060 119.914 -0.019 0.000 2.357 58 V HA 0.407 4.524 4.120 -0.005 0.000 0.284 58 V C -0.029 176.066 176.094 0.003 0.000 1.018 58 V CA -0.654 61.644 62.300 -0.003 0.000 0.841 58 V CB 1.269 33.106 31.823 0.023 0.000 0.991 58 V HN 0.438 nan 8.190 nan 0.000 0.437 59 L N 5.234 126.456 121.223 -0.001 0.000 2.305 59 L HA 0.533 4.869 4.340 -0.005 0.000 0.281 59 L C -0.321 176.567 176.870 0.030 0.000 1.085 59 L CA -0.597 54.252 54.840 0.015 0.000 0.813 59 L CB 1.567 43.639 42.059 0.022 0.000 1.157 59 L HN 0.333 nan 8.230 nan 0.000 0.436 60 V N 2.825 122.764 119.914 0.041 0.000 2.293 60 V HA 0.305 4.421 4.120 -0.005 0.000 0.275 60 V C 0.289 176.417 176.094 0.056 0.000 1.021 60 V CA -0.118 62.211 62.300 0.049 0.000 0.815 60 V CB 1.259 33.117 31.823 0.058 0.000 1.025 60 V HN 0.875 nan 8.190 nan 0.000 0.448 61 T N 2.964 117.554 114.554 0.061 0.000 2.819 61 T HA 0.526 4.873 4.350 -0.005 0.000 0.271 61 T C -1.052 173.727 174.700 0.133 0.000 0.986 61 T CA -0.328 61.825 62.100 0.088 0.000 0.989 61 T CB 1.419 70.334 68.868 0.078 0.000 1.396 61 T HN 0.775 nan 8.240 nan 0.000 0.597 62 H N -0.463 118.613 119.070 0.011 0.000 2.894 62 H HA 0.379 4.932 4.556 -0.005 0.000 0.368 62 H C 1.198 176.530 175.328 0.006 0.000 1.181 62 H CA 0.114 56.165 56.048 0.005 0.000 1.146 62 H CB 1.855 31.620 29.762 0.004 0.000 1.839 62 H HN 0.638 nan 8.280 nan 0.000 0.557 63 S N 1.454 116.821 115.700 -0.556 0.000 2.383 63 S HA -0.209 4.258 4.470 -0.005 0.000 0.229 63 S C 1.616 176.152 174.600 -0.108 0.000 1.030 63 S CA 1.463 59.476 58.200 -0.311 0.000 1.002 63 S CB -0.528 62.458 63.200 -0.357 0.000 0.829 63 S HN 0.580 nan 8.310 nan 0.000 0.467 64 S N 0.670 116.388 115.700 0.031 0.000 2.710 64 S HA 0.278 4.745 4.470 -0.005 0.000 0.224 64 S C 0.619 175.310 174.600 0.153 0.000 0.948 64 S CA -0.548 57.746 58.200 0.156 0.000 0.949 64 S CB -0.284 63.087 63.200 0.285 0.000 0.778 64 S HN 0.494 nan 8.310 nan 0.000 0.498 65 K N 0.925 121.414 120.400 0.148 0.000 2.758 65 K HA 0.264 4.581 4.320 -0.005 0.000 0.208 65 K C 0.363 177.012 176.600 0.081 0.000 1.091 65 K CA -0.259 56.094 56.287 0.110 0.000 1.059 65 K CB 0.071 32.649 32.500 0.130 0.000 0.801 65 K HN 0.135 nan 8.250 nan 0.000 0.470 66 N N 1.625 120.362 118.700 0.062 0.000 2.364 66 N HA -0.150 4.587 4.740 -0.005 0.000 0.183 66 N C 1.627 177.176 175.510 0.066 0.000 1.022 66 N CA 1.528 54.611 53.050 0.055 0.000 0.883 66 N CB 0.097 38.606 38.487 0.037 0.000 0.965 66 N HN 0.246 nan 8.380 nan 0.000 0.438 67 S N -0.310 115.428 115.700 0.063 0.000 2.399 67 S HA -0.108 4.359 4.470 -0.005 0.000 0.231 67 S C 2.011 176.666 174.600 0.093 0.000 1.022 67 S CA 0.783 59.022 58.200 0.065 0.000 0.983 67 S CB -0.599 62.629 63.200 0.047 0.000 0.803 67 S HN 0.372 nan 8.310 nan 0.000 0.480 68 I N 2.614 123.250 120.570 0.109 0.000 2.315 68 I HA -0.162 4.004 4.170 -0.005 0.000 0.248 68 I C 2.813 179.101 176.117 0.285 0.000 1.117 68 I CA 1.575 62.980 61.300 0.175 0.000 1.404 68 I CB -0.427 37.673 38.000 0.166 0.000 1.071 68 I HN 0.465 nan 8.210 nan 0.000 0.419 69 E N 0.636 120.957 120.200 0.203 0.000 2.076 69 E HA -0.132 4.214 4.350 -0.005 0.000 0.190 69 E C 1.570 178.274 176.600 0.174 0.000 0.979 69 E CA 0.840 57.366 56.400 0.211 0.000 0.807 69 E CB -0.524 29.249 29.700 0.121 0.000 0.761 69 E HN 0.463 nan 8.360 nan 0.000 0.454 70 N N 1.209 119.976 118.700 0.112 0.000 2.149 70 N HA -0.185 4.552 4.740 -0.005 0.000 0.188 70 N C 1.726 177.250 175.510 0.023 0.000 1.019 70 N CA 1.271 54.359 53.050 0.064 0.000 0.857 70 N CB -0.650 37.866 38.487 0.048 0.000 0.997 70 N HN 0.354 nan 8.380 nan 0.000 0.426 71 H N -0.624 118.404 119.070 -0.070 0.000 2.353 71 H HA -0.070 4.483 4.556 -0.005 0.000 0.298 71 H C 1.079 176.208 175.328 -0.330 0.000 1.103 71 H CA 1.745 57.635 56.048 -0.263 0.000 1.293 71 H CB -0.231 29.254 29.762 -0.461 0.000 1.372 71 H HN 0.207 nan 8.280 nan 0.000 0.501 72 F N -0.573 119.385 119.950 0.013 0.000 2.765 72 F HA 0.129 4.652 4.527 -0.007 0.000 0.302 72 F C 1.096 176.869 175.800 -0.045 0.000 1.111 72 F CA -0.078 57.906 58.000 -0.028 0.000 1.359 72 F CB 0.263 39.280 39.000 0.029 0.000 1.097 72 F HN 0.140 nan 8.300 nan 0.000 0.577 73 D N -0.089 120.361 120.400 0.084 0.000 2.529 73 D HA 0.148 4.785 4.640 -0.005 0.000 0.273 73 D C 0.005 176.312 176.300 0.012 0.000 1.197 73 D CA -0.202 53.831 54.000 0.056 0.000 1.070 73 D CB 1.098 41.933 40.800 0.058 0.000 1.134 73 D HN -0.063 nan 8.370 nan 0.000 0.590 74 T N -1.082 113.490 114.554 0.030 0.000 2.832 74 T HA 0.392 4.739 4.350 -0.005 0.000 0.296 74 T C 0.104 174.834 174.700 0.051 0.000 0.968 74 T CA -0.654 61.466 62.100 0.032 0.000 1.107 74 T CB 0.610 69.514 68.868 0.060 0.000 0.916 74 T HN 0.089 nan 8.240 nan 0.000 0.517 75 S N 3.190 118.903 115.700 0.022 0.000 3.158 75 S HA 0.242 4.709 4.470 -0.005 0.000 0.215 75 S C 0.623 175.260 174.600 0.061 0.000 1.359 75 S CA -0.848 57.374 58.200 0.036 0.000 0.974 75 S CB -0.745 62.444 63.200 -0.018 0.000 1.336 75 S HN 0.678 nan 8.310 nan 0.000 0.488 76 F N 3.093 123.029 119.950 -0.023 0.000 2.077 76 F HA -0.348 4.176 4.527 -0.006 0.000 0.292 76 F C 2.331 178.121 175.800 -0.016 0.000 1.120 76 F CA 2.581 60.571 58.000 -0.017 0.000 1.246 76 F CB -0.245 38.748 39.000 -0.012 0.000 0.941 76 F HN 0.559 nan 8.300 nan 0.000 0.514 77 E N -0.131 120.132 120.200 0.106 0.000 2.085 77 E HA -0.274 4.073 4.350 -0.005 0.000 0.194 77 E C 2.303 178.848 176.600 -0.091 0.000 0.994 77 E CA 1.392 57.788 56.400 -0.007 0.000 0.801 77 E CB -0.438 29.320 29.700 0.098 0.000 0.743 77 E HN 0.537 nan 8.360 nan 0.000 0.453 78 L N 1.105 122.295 121.223 -0.054 0.000 2.046 78 L HA -0.198 4.139 4.340 -0.005 0.000 0.208 78 L C 2.068 178.879 176.870 -0.098 0.000 1.077 78 L CA 1.673 56.476 54.840 -0.063 0.000 0.747 78 L CB -0.111 41.921 42.059 -0.045 0.000 0.896 78 L HN 0.131 nan 8.230 nan 0.000 0.432 79 E N -0.303 119.816 120.200 -0.135 0.000 2.152 79 E HA -0.174 4.172 4.350 -0.005 0.000 0.192 79 E C 2.163 178.652 176.600 -0.185 0.000 0.983 79 E CA 0.880 57.192 56.400 -0.146 0.000 0.818 79 E CB -0.219 29.386 29.700 -0.157 0.000 0.758 79 E HN 0.678 nan 8.360 nan 0.000 0.467 80 A N 2.130 124.785 122.820 -0.274 0.000 1.851 80 A HA -0.167 4.150 4.320 -0.005 0.000 0.216 80 A C 2.133 179.628 177.584 -0.149 0.000 1.195 80 A CA 1.381 53.256 52.037 -0.269 0.000 0.622 80 A CB -0.430 18.364 19.000 -0.342 0.000 0.831 80 A HN 0.124 nan 8.150 nan 0.000 0.444 81 M N -0.764 118.765 119.600 -0.117 0.000 2.722 81 M HA 0.157 4.634 4.480 -0.005 0.000 0.238 81 M C 1.283 177.545 176.300 -0.064 0.000 1.098 81 M CA 0.736 55.992 55.300 -0.073 0.000 1.062 81 M CB -0.569 31.998 32.600 -0.055 0.000 1.573 81 M HN 0.392 nan 8.290 nan 0.000 0.531 82 L N -0.855 120.321 121.223 -0.078 0.000 2.577 82 L HA 0.134 4.470 4.340 -0.005 0.000 0.225 82 L C 0.971 177.806 176.870 -0.059 0.000 1.053 82 L CA 0.136 54.938 54.840 -0.063 0.000 0.866 82 L CB 0.527 42.546 42.059 -0.067 0.000 1.132 82 L HN 0.235 nan 8.230 nan 0.000 0.486 89 Q N 1.069 120.862 119.800 -0.013 0.000 2.077 89 Q HA -0.147 4.190 4.340 -0.005 0.000 0.206 89 Q C 1.541 177.531 176.000 -0.017 0.000 0.989 89 Q CA 2.067 57.863 55.803 -0.012 0.000 0.853 89 Q CB -0.195 28.539 28.738 -0.007 0.000 0.907 89 Q HN 0.542 nan 8.270 nan 0.000 0.418 90 L N 0.253 121.464 121.223 -0.019 0.000 1.989 90 L HA -0.206 4.131 4.340 -0.005 0.000 0.211 90 L C 2.458 179.307 176.870 -0.034 0.000 1.071 90 L CA 0.953 55.778 54.840 -0.026 0.000 0.749 90 L CB -0.812 41.232 42.059 -0.025 0.000 0.890 90 L HN 0.330 nan 8.230 nan 0.000 0.431 91 L N 0.736 121.937 121.223 -0.035 0.000 2.051 91 L HA -0.299 4.038 4.340 -0.005 0.000 0.214 91 L C 2.197 179.044 176.870 -0.037 0.000 1.076 91 L CA 2.290 57.105 54.840 -0.041 0.000 0.758 91 L CB -1.003 41.032 42.059 -0.040 0.000 0.890 91 L HN 0.339 nan 8.230 nan 0.000 0.433 92 D N -1.609 118.774 120.400 -0.028 0.000 2.137 92 D HA -0.147 4.490 4.640 -0.005 0.000 0.202 92 D C 1.957 178.242 176.300 -0.025 0.000 0.970 92 D CA 0.909 54.895 54.000 -0.022 0.000 0.837 92 D CB 0.220 41.012 40.800 -0.014 0.000 0.981 92 D HN 0.304 nan 8.370 nan 0.000 0.475 93 E N -0.168 120.016 120.200 -0.027 0.000 2.005 93 E HA -0.148 4.199 4.350 -0.005 0.000 0.198 93 E C 2.288 178.859 176.600 -0.049 0.000 1.010 93 E CA 1.323 57.704 56.400 -0.032 0.000 0.825 93 E CB -0.530 29.151 29.700 -0.032 0.000 0.769 93 E HN 0.081 nan 8.360 nan 0.000 0.456 94 V N 0.823 120.700 119.914 -0.061 0.000 2.370 94 V HA -0.338 3.778 4.120 -0.005 0.000 0.252 94 V C 2.280 178.321 176.094 -0.089 0.000 1.068 94 V CA 2.110 64.355 62.300 -0.092 0.000 1.061 94 V CB -0.499 31.271 31.823 -0.088 0.000 0.656 94 V HN 0.340 nan 8.190 nan 0.000 0.455 95 Q N -0.261 119.504 119.800 -0.057 0.000 2.297 95 Q HA -0.098 4.239 4.340 -0.005 0.000 0.204 95 Q C 2.091 178.077 176.000 -0.024 0.000 0.962 95 Q CA 1.528 57.308 55.803 -0.039 0.000 0.879 95 Q CB -0.002 28.720 28.738 -0.027 0.000 0.947 95 Q HN 0.830 nan 8.270 nan 0.000 0.462 96 S N -1.022 114.663 115.700 -0.024 0.000 2.540 96 S HA 0.142 4.608 4.470 -0.005 0.000 0.218 96 S C 1.517 176.116 174.600 -0.001 0.000 0.977 96 S CA -0.302 57.895 58.200 -0.004 0.000 0.918 96 S CB -0.086 63.115 63.200 0.002 0.000 0.806 96 S HN 0.223 nan 8.310 nan 0.000 0.496 97 I N 1.145 121.700 120.570 -0.024 0.000 2.300 97 I HA -0.166 4.001 4.170 -0.005 0.000 0.252 97 I C 1.275 177.470 176.117 0.130 0.000 1.119 97 I CA 0.789 62.087 61.300 -0.003 0.000 1.384 97 I CB -0.106 37.806 38.000 -0.147 0.000 1.062 97 I HN 0.537 nan 8.210 nan 0.000 0.426 98 C N 1.025 120.396 119.300 0.119 0.000 2.364 98 C HA 0.503 4.960 4.460 -0.005 0.000 0.324 98 C C -2.384 172.599 174.990 -0.011 0.000 1.234 98 C CA -1.880 57.201 59.018 0.106 0.000 1.417 98 C CB 0.811 28.651 27.740 0.167 0.000 2.101 98 C HN -0.046 nan 8.230 nan 0.000 0.466 99 P HA 0.293 nan 4.420 nan 0.000 0.272 99 P C -2.004 175.182 177.300 -0.190 0.000 1.240 99 P CA -0.865 62.152 63.100 -0.139 0.000 0.791 99 P CB 0.495 32.056 31.700 -0.232 0.000 0.978 100 P HA -0.171 nan 4.420 nan 0.000 0.217 100 P C 0.981 178.311 177.300 0.051 0.000 1.150 100 P CA 1.549 64.689 63.100 0.066 0.000 0.832 100 P CB -0.442 31.338 31.700 0.134 0.000 0.787 101 H N -1.958 117.115 119.070 0.005 0.000 2.553 101 H HA 0.175 4.727 4.556 -0.006 0.000 0.269 101 H C 0.019 175.345 175.328 -0.003 0.000 1.011 101 H CA 0.049 56.098 56.048 0.002 0.000 1.150 101 H CB -0.999 28.764 29.762 0.002 0.000 1.339 101 H HN -0.033 nan 8.280 nan 0.000 0.604 102 V N 1.933 121.664 119.914 -0.305 0.000 2.435 102 V HA 0.262 4.378 4.120 -0.005 0.000 0.290 102 V C 0.204 176.223 176.094 -0.125 0.000 1.030 102 V CA -0.557 61.610 62.300 -0.221 0.000 0.881 102 V CB 1.843 33.494 31.823 -0.286 0.000 0.983 102 V HN 0.269 nan 8.190 nan 0.000 0.445 103 T N 6.021 120.523 114.554 -0.088 0.000 2.829 103 T HA 0.691 5.037 4.350 -0.005 0.000 0.280 103 T C -0.413 174.236 174.700 -0.084 0.000 0.999 103 T CA -0.182 61.879 62.100 -0.064 0.000 0.983 103 T CB 1.238 70.084 68.868 -0.036 0.000 0.968 103 T HN 0.382 nan 8.240 nan 0.000 0.446 104 I N 3.506 124.028 120.570 -0.080 0.000 2.378 104 I HA 0.483 4.650 4.170 -0.005 0.000 0.291 104 I C -0.263 175.827 176.117 -0.046 0.000 0.992 104 I CA -0.519 60.724 61.300 -0.095 0.000 1.154 104 I CB 1.450 39.367 38.000 -0.138 0.000 1.315 104 I HN 0.399 nan 8.210 nan 0.000 0.448 105 M N 5.717 125.293 119.600 -0.039 0.000 2.535 105 M HA 0.467 4.944 4.480 -0.005 0.000 0.314 105 M C -0.724 175.569 176.300 -0.011 0.000 1.153 105 M CA -0.566 54.721 55.300 -0.020 0.000 0.924 105 M CB 2.256 34.844 32.600 -0.020 0.000 1.710 105 M HN 0.483 nan 8.290 nan 0.000 0.451 106 Q N 2.019 121.818 119.800 -0.002 0.000 2.394 106 Q HA 0.792 5.129 4.340 -0.005 0.000 0.273 106 Q C -2.225 173.778 176.000 0.004 0.000 1.089 106 Q CA -0.639 55.169 55.803 0.008 0.000 0.812 106 Q CB 2.913 31.662 28.738 0.017 0.000 1.353 106 Q HN 0.690 nan 8.270 nan 0.000 0.438 107 V N 2.896 122.817 119.914 0.011 0.000 2.888 107 V HA 0.527 4.644 4.120 -0.005 0.000 0.309 107 V C -0.977 175.126 176.094 0.015 0.000 1.114 107 V CA -0.811 61.493 62.300 0.007 0.000 0.940 107 V CB 2.363 34.191 31.823 0.008 0.000 1.021 107 V HN 0.742 nan 8.190 nan 0.000 0.426 108 R N 2.488 122.991 120.500 0.005 0.000 2.349 108 R HA 0.304 4.641 4.340 -0.005 0.000 0.299 108 R C 0.718 177.024 176.300 0.010 0.000 1.027 108 R CA -0.287 55.817 56.100 0.007 0.000 0.958 108 R CB 1.225 31.515 30.300 -0.017 0.000 1.047 108 R HN 0.856 nan 8.270 nan 0.000 0.468 109 Q N 1.843 121.659 119.800 0.027 0.000 2.297 109 Q HA -0.034 4.303 4.340 -0.005 0.000 0.204 109 Q C 0.665 176.654 176.000 -0.019 0.000 0.962 109 Q CA 1.092 56.905 55.803 0.016 0.000 0.879 109 Q CB 0.148 28.908 28.738 0.038 0.000 0.947 109 Q HN 0.938 nan 8.270 nan 0.000 0.462 110 G N 0.521 109.314 108.800 -0.012 0.000 2.582 110 G HA2 -0.381 3.575 3.960 -0.005 0.000 0.288 110 G HA3 -0.381 3.575 3.960 -0.005 0.000 0.288 110 G C 0.449 175.326 174.900 -0.037 0.000 1.247 110 G CA 0.338 45.419 45.100 -0.032 0.000 0.972 110 G HN 0.346 nan 8.290 nan 0.000 0.557 111 L N 1.332 122.518 121.223 -0.061 0.000 2.201 111 L HA 0.274 4.611 4.340 -0.005 0.000 0.212 111 L C 2.436 179.240 176.870 -0.110 0.000 1.105 111 L CA 0.878 55.681 54.840 -0.063 0.000 0.775 111 L CB -0.910 41.117 42.059 -0.053 0.000 0.913 111 L HN 0.959 nan 8.230 nan 0.000 0.440 112 A N 1.515 124.193 122.820 -0.236 0.000 2.572 112 A HA -0.018 4.299 4.320 -0.005 0.000 0.256 112 A C 0.281 177.762 177.584 -0.173 0.000 1.041 112 A CA 0.666 52.398 52.037 -0.509 0.000 0.790 112 A CB -0.395 18.129 19.000 -0.793 0.000 0.947 112 A HN 0.267 nan 8.150 nan 0.000 0.518 113 K N 1.493 121.895 120.400 0.004 0.000 2.123 113 K HA 0.638 4.955 4.320 -0.005 0.000 0.259 113 K C 0.388 177.084 176.600 0.159 0.000 0.960 113 K CA 0.450 56.786 56.287 0.082 0.000 0.872 113 K CB 1.629 34.161 32.500 0.053 0.000 1.079 113 K HN 1.594 nan 8.250 nan 0.000 0.440 114 G N 0.976 109.834 108.800 0.098 0.000 2.650 114 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.686 114 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.686 114 G C -0.188 174.757 174.900 0.075 0.000 1.205 114 G CA -0.878 44.267 45.100 0.076 0.000 0.781 114 G HN 0.475 nan 8.290 nan 0.000 0.648 115 L N 1.997 123.237 121.223 0.027 0.000 2.141 115 L HA 0.198 4.534 4.340 -0.005 0.000 0.209 115 L C 2.881 179.741 176.870 -0.018 0.000 1.094 115 L CA 3.452 58.294 54.840 0.002 0.000 0.763 115 L CB -0.765 41.277 42.059 -0.028 0.000 0.908 115 L HN 1.108 nan 8.230 nan 0.000 0.437 116 G N -2.265 106.510 108.800 -0.041 0.000 2.422 116 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.218 116 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.218 116 G C 1.585 176.459 174.900 -0.044 0.000 1.146 116 G CA 0.581 45.629 45.100 -0.087 0.000 0.769 116 G HN 0.423 nan 8.290 nan 0.000 0.547 117 H N 0.840 119.913 119.070 0.005 0.000 2.363 117 H HA 0.110 4.663 4.556 -0.006 0.000 0.301 117 H C 2.912 178.265 175.328 0.042 0.000 1.074 117 H CA 1.168 57.233 56.048 0.029 0.000 1.354 117 H CB -0.382 29.395 29.762 0.025 0.000 1.397 117 H HN 0.326 nan 8.280 nan 0.000 0.516 118 A N 0.389 123.315 122.820 0.176 0.000 1.883 118 A HA -0.155 4.162 4.320 -0.005 0.000 0.217 118 A C 2.835 180.491 177.584 0.119 0.000 1.186 118 A CA 2.048 54.155 52.037 0.116 0.000 0.624 118 A CB -0.966 18.075 19.000 0.068 0.000 0.822 118 A HN 0.243 nan 8.150 nan 0.000 0.444 119 V N -0.399 119.566 119.914 0.084 0.000 2.407 119 V HA -0.212 3.905 4.120 -0.005 0.000 0.248 119 V C 2.462 178.726 176.094 0.284 0.000 1.055 119 V CA 1.803 64.167 62.300 0.108 0.000 1.049 119 V CB -0.823 30.963 31.823 -0.062 0.000 0.662 119 V HN 0.549 nan 8.190 nan 0.000 0.455 120 L N 0.174 121.545 121.223 0.247 0.000 2.083 120 L HA -0.168 4.169 4.340 -0.005 0.000 0.209 120 L C 2.401 179.445 176.870 0.290 0.000 1.083 120 L CA 1.841 56.887 54.840 0.343 0.000 0.752 120 L CB -1.003 41.185 42.059 0.215 0.000 0.899 120 L HN 0.393 nan 8.230 nan 0.000 0.433 121 C N -0.524 118.910 119.300 0.223 0.000 2.397 121 C HA -0.177 4.280 4.460 -0.005 0.000 0.286 121 C C 2.736 177.781 174.990 0.091 0.000 1.308 121 C CA 0.805 59.904 59.018 0.136 0.000 1.805 121 C CB -1.960 25.839 27.740 0.099 0.000 1.952 121 C HN 0.677 nan 8.230 nan 0.000 0.518 122 A N -1.722 121.176 122.820 0.131 0.000 2.238 122 A HA 0.001 4.317 4.320 -0.005 0.000 0.210 122 A C 1.811 179.359 177.584 -0.059 0.000 1.179 122 A CA 0.472 52.557 52.037 0.080 0.000 0.827 122 A CB -0.976 18.130 19.000 0.176 0.000 0.856 122 A HN 0.808 nan 8.150 nan 0.000 0.488 123 H N 0.876 119.745 119.070 -0.335 0.000 2.321 123 H HA -0.125 4.428 4.556 -0.005 0.000 0.295 123 H C -0.878 174.124 175.328 -0.545 0.000 1.102 123 H CA 1.959 57.472 56.048 -0.893 0.000 1.266 123 H CB -0.347 28.977 29.762 -0.729 0.000 1.363 123 H HN 0.325 nan 8.280 nan 0.000 0.492 124 P HA -0.110 nan 4.420 nan 0.000 0.222 124 P C 1.417 178.567 177.300 -0.250 0.000 1.147 124 P CA 0.969 63.856 63.100 -0.355 0.000 0.790 124 P CB 0.174 31.752 31.700 -0.205 0.000 0.780 125 V N -1.495 118.312 119.914 -0.177 0.000 2.599 125 V HA -0.089 4.028 4.120 -0.005 0.000 0.245 125 V C 2.317 178.349 176.094 -0.104 0.000 1.046 125 V CA 1.124 63.358 62.300 -0.110 0.000 1.065 125 V CB -0.911 30.880 31.823 -0.053 0.000 0.703 125 V HN -0.063 nan 8.190 nan 0.000 0.464 126 V N 0.183 120.024 119.914 -0.121 0.000 2.307 126 V HA 0.222 4.338 4.120 -0.005 0.000 0.245 126 V C 1.403 177.445 176.094 -0.086 0.000 1.045 126 V CA 1.651 63.920 62.300 -0.052 0.000 1.024 126 V CB -1.144 30.722 31.823 0.071 0.000 0.651 126 V HN 0.792 nan 8.190 nan 0.000 0.449 127 G N 0.112 108.769 108.800 -0.240 0.000 2.660 127 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.247 127 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.247 127 G C -0.744 174.058 174.900 -0.164 0.000 1.328 127 G CA -0.133 44.831 45.100 -0.228 0.000 0.884 127 G HN 0.267 nan 8.290 nan 0.000 0.531 128 D N 2.448 122.836 120.400 -0.020 0.000 2.608 128 D HA 0.384 5.020 4.640 -0.005 0.000 0.224 128 D C 0.421 176.848 176.300 0.212 0.000 1.123 128 D CA 0.602 54.687 54.000 0.140 0.000 1.030 128 D CB 0.259 41.141 40.800 0.138 0.000 1.093 128 D HN 0.370 nan 8.370 nan 0.000 0.497 129 E N 1.065 121.450 120.200 0.308 0.000 2.393 129 E HA 0.392 4.739 4.350 -0.005 0.000 0.273 129 E C -2.521 174.288 176.600 0.348 0.000 0.918 129 E CA -1.906 54.656 56.400 0.269 0.000 0.773 129 E CB 2.413 32.218 29.700 0.176 0.000 1.275 129 E HN 0.021 nan 8.360 nan 0.000 0.451 130 P HA 0.247 nan 4.420 nan 0.000 0.274 130 P C -0.497 176.779 177.300 -0.039 0.000 1.246 130 P CA -0.304 62.770 63.100 -0.045 0.000 0.795 130 P CB 1.168 32.702 31.700 -0.277 0.000 1.006 131 V N -0.251 119.570 119.914 -0.155 0.000 3.216 131 V HA 0.696 4.813 4.120 -0.005 0.000 0.302 131 V C -1.465 174.553 176.094 -0.126 0.000 1.286 131 V CA -0.987 61.276 62.300 -0.062 0.000 1.048 131 V CB 2.096 33.960 31.823 0.069 0.000 1.081 131 V HN 0.770 nan 8.190 nan 0.000 0.442 132 A N 3.056 125.838 122.820 -0.063 0.000 2.312 132 A HA 0.851 5.168 4.320 -0.005 0.000 0.328 132 A C -1.048 176.529 177.584 -0.011 0.000 1.158 132 A CA -0.495 51.515 52.037 -0.045 0.000 0.821 132 A CB 1.566 20.547 19.000 -0.030 0.000 1.170 132 A HN 1.133 nan 8.150 nan 0.000 0.490 133 V N 4.065 124.000 119.914 0.035 0.000 2.407 133 V HA 0.363 4.479 4.120 -0.005 0.000 0.291 133 V C -0.724 175.458 176.094 0.148 0.000 1.018 133 V CA -0.325 61.994 62.300 0.032 0.000 0.842 133 V CB 1.214 32.958 31.823 -0.132 0.000 0.996 133 V HN 0.687 nan 8.190 nan 0.000 0.426 134 I N 6.024 126.647 120.570 0.089 0.000 2.389 134 I HA 0.441 4.607 4.170 -0.005 0.000 0.288 134 I C -0.298 175.871 176.117 0.087 0.000 0.999 134 I CA -0.448 60.909 61.300 0.094 0.000 1.129 134 I CB 1.798 39.830 38.000 0.054 0.000 1.288 134 I HN 0.377 nan 8.210 nan 0.000 0.444 135 L N 7.935 129.222 121.223 0.108 0.000 2.276 135 L HA 0.318 4.655 4.340 -0.005 0.000 0.286 135 L C -1.158 175.753 176.870 0.069 0.000 1.061 135 L CA -1.383 53.508 54.840 0.086 0.000 0.807 135 L CB 0.960 43.081 42.059 0.103 0.000 1.177 135 L HN 0.334 nan 8.230 nan 0.000 0.429 136 P HA -0.124 nan 4.420 nan 0.000 0.226 136 P C 0.502 177.832 177.300 0.050 0.000 1.153 136 P CA 0.795 63.928 63.100 0.055 0.000 0.777 136 P CB 0.130 31.860 31.700 0.051 0.000 0.794 137 D N -0.788 119.639 120.400 0.045 0.000 2.339 137 D HA 0.032 4.668 4.640 -0.005 0.000 0.217 137 D C 0.203 176.541 176.300 0.063 0.000 1.050 137 D CA -0.272 53.753 54.000 0.042 0.000 0.856 137 D CB -0.449 40.366 40.800 0.025 0.000 0.922 137 D HN -0.020 nan 8.370 nan 0.000 0.518 138 V N 1.766 121.721 119.914 0.068 0.000 2.448 138 V HA 0.291 4.407 4.120 -0.005 0.000 0.295 138 V C -0.372 175.772 176.094 0.083 0.000 1.025 138 V CA -0.882 61.466 62.300 0.080 0.000 0.859 138 V CB 1.917 33.782 31.823 0.069 0.000 0.988 138 V HN 0.062 nan 8.190 nan 0.000 0.431 139 I N 5.711 126.347 120.570 0.110 0.000 2.354 139 I HA 0.392 4.559 4.170 -0.005 0.000 0.292 139 I C -0.109 176.119 176.117 0.186 0.000 0.989 139 I CA -0.519 60.850 61.300 0.116 0.000 1.188 139 I CB 1.696 39.715 38.000 0.032 0.000 1.342 139 I HN 0.347 nan 8.210 nan 0.000 0.457 140 L N 5.185 126.496 121.223 0.147 0.000 2.260 140 L HA 0.210 4.547 4.340 -0.005 0.000 0.289 140 L C 0.594 177.577 176.870 0.187 0.000 1.057 140 L CA -0.443 54.476 54.840 0.132 0.000 0.811 140 L CB 0.799 42.908 42.059 0.084 0.000 1.184 140 L HN 0.545 nan 8.230 nan 0.000 0.429 141 D N 4.321 124.851 120.400 0.217 0.000 2.455 141 D HA -0.099 4.537 4.640 -0.005 0.000 0.265 141 D C 1.380 177.739 176.300 0.098 0.000 1.284 141 D CA 0.223 54.379 54.000 0.260 0.000 0.944 141 D CB 0.837 41.807 40.800 0.283 0.000 1.121 141 D HN 0.648 nan 8.370 nan 0.000 0.525 142 E N 3.198 123.393 120.200 -0.007 0.000 2.333 142 E HA -0.237 4.110 4.350 -0.005 0.000 0.198 142 E C 0.583 177.019 176.600 -0.273 0.000 1.007 142 E CA 1.110 57.404 56.400 -0.177 0.000 0.845 142 E CB -0.200 29.344 29.700 -0.260 0.000 0.766 142 E HN 0.655 nan 8.360 nan 0.000 0.507 143 Y N 1.037 121.391 120.300 0.090 0.000 2.389 143 Y HA 0.102 4.647 4.550 -0.009 0.000 0.292 143 Y C 2.070 177.993 175.900 0.039 0.000 1.117 143 Y CA 0.356 58.483 58.100 0.046 0.000 1.195 143 Y CB 0.352 38.814 38.460 0.003 0.000 1.076 143 Y HN -0.030 nan 8.280 nan 0.000 0.548 144 E N 0.770 121.076 120.200 0.177 0.000 2.511 144 E HA 0.018 4.364 4.350 -0.005 0.000 0.196 144 E C 0.432 177.080 176.600 0.079 0.000 1.066 144 E CA 0.643 57.109 56.400 0.111 0.000 0.871 144 E CB -0.079 29.673 29.700 0.086 0.000 0.863 144 E HN 0.423 nan 8.360 nan 0.000 0.520 145 S N -0.294 115.450 115.700 0.073 0.000 2.643 145 S HA 0.283 4.750 4.470 -0.005 0.000 0.270 145 S C -1.350 173.282 174.600 0.054 0.000 1.166 145 S CA -1.090 57.148 58.200 0.064 0.000 0.815 145 S CB 2.138 65.380 63.200 0.070 0.000 1.139 145 S HN -0.126 nan 8.310 nan 0.000 0.472 146 D N 0.865 121.297 120.400 0.053 0.000 2.467 146 D HA 0.335 4.971 4.640 -0.005 0.000 0.220 146 D C 1.011 177.335 176.300 0.041 0.000 1.103 146 D CA -0.678 53.348 54.000 0.043 0.000 0.886 146 D CB 0.089 40.915 40.800 0.042 0.000 1.025 146 D HN 0.561 nan 8.370 nan 0.000 0.514 147 L N 2.468 123.711 121.223 0.033 0.000 2.551 147 L HA -0.150 4.187 4.340 -0.005 0.000 0.230 147 L C 2.087 178.972 176.870 0.025 0.000 1.163 147 L CA 0.980 55.839 54.840 0.031 0.000 0.826 147 L CB -0.495 41.583 42.059 0.030 0.000 0.943 147 L HN 0.350 nan 8.230 nan 0.000 0.452 148 S N -2.000 113.716 115.700 0.026 0.000 2.548 148 S HA -0.007 4.460 4.470 -0.005 0.000 0.215 148 S C 1.586 176.200 174.600 0.023 0.000 0.976 148 S CA 0.030 58.244 58.200 0.024 0.000 0.908 148 S CB 0.396 63.611 63.200 0.025 0.000 0.781 148 S HN 0.522 nan 8.310 nan 0.000 0.519 149 Q N -0.194 119.624 119.800 0.029 0.000 2.279 149 Q HA 0.242 4.579 4.340 -0.005 0.000 0.261 149 Q C -0.710 175.315 176.000 0.043 0.000 0.796 149 Q CA -0.003 55.819 55.803 0.032 0.000 0.971 149 Q CB 0.750 29.511 28.738 0.038 0.000 1.179 149 Q HN 0.461 nan 8.270 nan 0.000 0.505 150 D N -0.035 120.396 120.400 0.053 0.000 2.442 150 D HA 0.247 4.883 4.640 -0.005 0.000 0.254 150 D C 0.289 176.620 176.300 0.051 0.000 1.069 150 D CA -0.436 53.617 54.000 0.089 0.000 1.017 150 D CB 0.675 41.546 40.800 0.118 0.000 1.172 150 D HN -0.108 nan 8.370 nan 0.000 0.561 151 N N -0.687 118.081 118.700 0.113 0.000 1.188 151 N HA -0.278 4.458 4.740 -0.005 0.000 0.128 151 N C 1.182 176.565 175.510 -0.211 0.000 0.759 151 N CA 0.904 53.966 53.050 0.020 0.000 0.905 151 N CB -1.104 37.436 38.487 0.089 0.000 1.156 151 N HN 0.426 nan 8.380 nan 0.000 0.553 152 L N 1.390 122.543 121.223 -0.117 0.000 2.089 152 L HA -0.162 4.174 4.340 -0.005 0.000 0.213 152 L C 2.405 179.202 176.870 -0.122 0.000 1.079 152 L CA 3.008 57.771 54.840 -0.128 0.000 0.758 152 L CB -0.890 41.135 42.059 -0.057 0.000 0.891 152 L HN 0.576 nan 8.230 nan 0.000 0.433 153 A N -1.183 121.590 122.820 -0.077 0.000 1.930 153 A HA -0.242 4.075 4.320 -0.005 0.000 0.217 153 A C 2.329 179.873 177.584 -0.065 0.000 1.175 153 A CA 1.692 53.700 52.037 -0.047 0.000 0.627 153 A CB -0.593 18.401 19.000 -0.011 0.000 0.815 153 A HN 0.618 nan 8.150 nan 0.000 0.443 154 E N -0.734 119.401 120.200 -0.110 0.000 2.112 154 E HA -0.072 4.274 4.350 -0.005 0.000 0.190 154 E C 2.003 178.480 176.600 -0.206 0.000 0.979 154 E CA 0.822 57.162 56.400 -0.100 0.000 0.814 154 E CB -0.166 29.523 29.700 -0.019 0.000 0.762 154 E HN 0.639 nan 8.360 nan 0.000 0.460 155 M N 0.218 119.551 119.600 -0.446 0.000 2.159 155 M HA -0.126 4.351 4.480 -0.005 0.000 0.263 155 M C 2.175 178.420 176.300 -0.091 0.000 1.063 155 M CA 1.174 56.255 55.300 -0.366 0.000 1.110 155 M CB -0.148 32.209 32.600 -0.405 0.000 1.374 155 M HN 0.196 nan 8.290 nan 0.000 0.411 156 I N -0.147 120.379 120.570 -0.074 0.000 2.226 156 I HA -0.302 3.865 4.170 -0.005 0.000 0.245 156 I C 2.615 178.792 176.117 0.100 0.000 1.100 156 I CA 1.393 62.710 61.300 0.028 0.000 1.374 156 I CB -0.324 37.680 38.000 0.006 0.000 1.057 156 I HN 0.263 nan 8.210 nan 0.000 0.413 157 R N 0.149 120.674 120.500 0.041 0.000 2.081 157 R HA -0.220 4.117 4.340 -0.005 0.000 0.235 157 R C 2.408 178.735 176.300 0.045 0.000 1.131 157 R CA 1.464 57.590 56.100 0.044 0.000 0.960 157 R CB -0.396 29.919 30.300 0.025 0.000 0.856 157 R HN 0.203 nan 8.270 nan 0.000 0.436 158 R N 0.725 121.256 120.500 0.051 0.000 2.096 158 R HA -0.154 4.183 4.340 -0.005 0.000 0.235 158 R C 1.912 178.237 176.300 0.041 0.000 1.127 158 R CA 1.487 57.619 56.100 0.053 0.000 0.968 158 R CB -0.719 29.637 30.300 0.093 0.000 0.861 158 R HN 0.221 nan 8.270 nan 0.000 0.440 159 F N 1.178 121.110 119.950 -0.031 0.000 2.134 159 F HA -0.129 4.394 4.527 -0.006 0.000 0.299 159 F C 1.331 177.104 175.800 -0.045 0.000 1.097 159 F CA 1.894 59.876 58.000 -0.031 0.000 1.264 159 F CB -0.194 38.796 39.000 -0.016 0.000 1.001 159 F HN 0.076 nan 8.300 nan 0.000 0.479 160 D N 0.375 120.757 120.400 -0.030 0.000 2.219 160 D HA -0.156 4.481 4.640 -0.005 0.000 0.205 160 D C 1.900 178.074 176.300 -0.210 0.000 0.970 160 D CA 1.378 55.284 54.000 -0.155 0.000 0.851 160 D CB -0.342 40.458 40.800 0.000 0.000 0.943 160 D HN 0.551 nan 8.370 nan 0.000 0.488 161 E N -0.605 119.499 120.200 -0.160 0.000 2.299 161 E HA -0.031 4.315 4.350 -0.005 0.000 0.193 161 E C 1.621 178.090 176.600 -0.219 0.000 0.998 161 E CA 1.008 57.321 56.400 -0.145 0.000 0.851 161 E CB 0.353 30.006 29.700 -0.079 0.000 0.795 161 E HN 0.314 nan 8.360 nan 0.000 0.492 162 T N -5.131 109.220 114.554 -0.338 0.000 2.969 162 T HA 0.306 4.653 4.350 -0.005 0.000 0.258 162 T C 1.553 175.839 174.700 -0.691 0.000 0.962 162 T CA 0.370 62.161 62.100 -0.516 0.000 0.903 162 T CB 0.969 69.455 68.868 -0.637 0.000 1.177 162 T HN 0.175 nan 8.240 nan 0.000 0.511 163 G N 1.935 110.321 108.800 -0.690 0.000 2.205 163 G HA2 -0.226 3.730 3.960 -0.005 0.000 0.261 163 G HA3 -0.226 3.730 3.960 -0.005 0.000 0.261 163 G C -0.127 174.587 174.900 -0.310 0.000 0.980 163 G CA 0.269 44.965 45.100 -0.674 0.000 0.632 163 G HN 0.780 nan 8.290 nan 0.000 0.533 164 H N 1.137 120.151 119.070 -0.094 0.000 2.548 164 H HA 0.606 5.158 4.556 -0.006 0.000 0.331 164 H C 0.735 176.251 175.328 0.313 0.000 1.093 164 H CA -0.088 56.023 56.048 0.106 0.000 1.367 164 H CB 1.125 30.928 29.762 0.068 0.000 1.455 164 H HN 0.176 nan 8.280 nan 0.000 0.519 165 S N 3.037 118.981 115.700 0.407 0.000 2.573 165 S HA 0.085 4.552 4.470 -0.005 0.000 0.277 165 S C 0.417 175.144 174.600 0.211 0.000 1.346 165 S CA -0.507 57.857 58.200 0.272 0.000 1.034 165 S CB 0.441 63.721 63.200 0.134 0.000 0.879 165 S HN 0.434 nan 8.310 nan 0.000 0.528 166 Q N 1.492 121.373 119.800 0.135 0.000 2.340 166 Q HA 0.535 4.871 4.340 -0.005 0.000 0.268 166 Q C -0.869 175.157 176.000 0.043 0.000 1.031 166 Q CA -0.226 55.638 55.803 0.101 0.000 0.804 166 Q CB 1.950 30.720 28.738 0.055 0.000 1.286 166 Q HN 0.578 nan 8.270 nan 0.000 0.448 167 I N 2.472 123.058 120.570 0.027 0.000 2.439 167 I HA 0.309 4.476 4.170 -0.005 0.000 0.283 167 I C 0.013 176.080 176.117 -0.083 0.000 1.023 167 I CA -0.577 60.660 61.300 -0.106 0.000 1.100 167 I CB 1.624 39.584 38.000 -0.067 0.000 1.238 167 I HN 0.430 nan 8.210 nan 0.000 0.445 168 M N 7.903 127.420 119.600 -0.139 0.000 2.252 168 M HA 0.303 4.780 4.480 -0.005 0.000 0.348 168 M C -0.638 175.598 176.300 -0.108 0.000 1.334 168 M CA 0.255 55.546 55.300 -0.015 0.000 1.071 168 M CB 0.502 33.089 32.600 -0.022 0.000 1.763 168 M HN 0.507 nan 8.290 nan 0.000 0.452 169 V N 2.479 122.320 119.914 -0.121 0.000 3.141 169 V HA 0.863 4.980 4.120 -0.005 0.000 0.312 169 V C -1.208 174.700 176.094 -0.310 0.000 1.157 169 V CA -0.821 61.366 62.300 -0.188 0.000 1.041 169 V CB 1.991 33.708 31.823 -0.176 0.000 1.071 169 V HN 0.944 nan 8.190 nan 0.000 0.441 170 E N 0.864 120.879 120.200 -0.307 0.000 2.390 170 E HA 0.612 4.959 4.350 -0.005 0.000 0.277 170 E C -3.227 173.195 176.600 -0.297 0.000 0.939 170 E CA -2.225 53.947 56.400 -0.380 0.000 0.769 170 E CB 2.727 32.274 29.700 -0.255 0.000 1.251 170 E HN 0.550 nan 8.360 nan 0.000 0.450 171 P HA 0.068 nan 4.420 nan 0.000 0.282 171 P C -0.175 177.028 177.300 -0.161 0.000 1.262 171 P CA -0.347 62.672 63.100 -0.135 0.000 0.773 171 P CB 1.104 32.798 31.700 -0.011 0.000 0.879 172 V N 0.744 120.537 119.914 -0.201 0.000 2.495 172 V HA 0.655 4.771 4.120 -0.005 0.000 0.298 172 V C 1.258 177.284 176.094 -0.113 0.000 1.031 172 V CA -0.366 61.794 62.300 -0.232 0.000 0.871 172 V CB 1.170 32.693 31.823 -0.500 0.000 0.988 172 V HN 0.517 nan 8.190 nan 0.000 0.432 173 A N 3.022 125.806 122.820 -0.061 0.000 1.933 173 A HA -0.032 4.285 4.320 -0.005 0.000 0.218 173 A C 1.117 178.707 177.584 0.010 0.000 1.175 173 A CA 1.715 53.742 52.037 -0.016 0.000 0.628 173 A CB -0.394 18.606 19.000 0.000 0.000 0.814 173 A HN 0.971 nan 8.150 nan 0.000 0.444 174 D N -0.257 120.168 120.400 0.042 0.000 2.427 174 D HA 0.343 4.980 4.640 -0.005 0.000 0.226 174 D C 0.961 177.356 176.300 0.158 0.000 1.076 174 D CA 0.141 54.203 54.000 0.104 0.000 0.849 174 D CB 1.499 42.394 40.800 0.158 0.000 1.052 174 D HN 0.126 nan 8.370 nan 0.000 0.515 175 V N 1.632 121.611 119.914 0.109 0.000 3.541 175 V HA 0.024 4.141 4.120 -0.005 0.000 0.267 175 V C 1.751 177.939 176.094 0.157 0.000 1.213 175 V CA 1.142 63.519 62.300 0.129 0.000 1.149 175 V CB -0.851 31.007 31.823 0.058 0.000 0.822 175 V HN 0.600 nan 8.190 nan 0.000 0.462 176 T N -2.000 112.627 114.554 0.121 0.000 3.113 176 T HA 0.280 4.626 4.350 -0.005 0.000 0.263 176 T C 1.343 176.067 174.700 0.040 0.000 1.143 176 T CA 1.102 63.244 62.100 0.069 0.000 1.090 176 T CB -0.020 68.875 68.868 0.045 0.000 0.922 176 T HN 0.803 nan 8.240 nan 0.000 0.521 177 A N -0.399 122.460 122.820 0.065 0.000 2.564 177 A HA 0.639 4.956 4.320 -0.005 0.000 0.279 177 A C -0.472 176.854 177.584 -0.429 0.000 1.232 177 A CA -0.714 51.196 52.037 -0.212 0.000 0.950 177 A CB 0.192 18.978 19.000 -0.357 0.000 1.138 177 A HN 0.493 nan 8.150 nan 0.000 0.526 178 Y N -2.075 118.226 120.300 0.001 0.000 2.715 178 Y HA 0.604 5.155 4.550 0.003 0.000 0.331 178 Y C 0.788 176.688 175.900 0.000 0.000 1.197 178 Y CA -1.384 56.715 58.100 -0.000 0.000 1.079 178 Y CB 0.680 39.136 38.460 -0.006 0.000 1.298 178 Y HN 0.010 nan 8.280 nan 0.000 0.477 179 G N 0.912 109.833 108.800 0.202 0.000 2.546 179 G HA2 0.496 4.453 3.960 -0.005 0.000 0.320 179 G HA3 0.496 4.453 3.960 -0.005 0.000 0.320 179 G C -1.304 173.646 174.900 0.082 0.000 0.984 179 G CA -0.294 44.870 45.100 0.106 0.000 1.183 179 G HN 0.319 nan 8.290 nan 0.000 0.443 180 V N 3.851 123.801 119.914 0.061 0.000 2.407 180 V HA 0.376 4.493 4.120 -0.005 0.000 0.278 180 V C 0.778 176.879 176.094 0.012 0.000 1.037 180 V CA -0.740 61.575 62.300 0.025 0.000 0.900 180 V CB 1.292 33.132 31.823 0.028 0.000 0.983 180 V HN 0.676 nan 8.190 nan 0.000 0.459 181 V N 1.332 121.243 119.914 -0.005 0.000 3.036 181 V HA 0.588 4.704 4.120 -0.005 0.000 0.308 181 V C -0.190 175.902 176.094 -0.003 0.000 1.070 181 V CA -0.493 61.806 62.300 -0.003 0.000 1.056 181 V CB 1.735 33.553 31.823 -0.009 0.000 1.084 181 V HN 0.828 nan 8.190 nan 0.000 0.471 182 D N 1.886 122.286 120.400 -0.000 0.000 2.414 182 D HA 0.373 5.010 4.640 -0.005 0.000 0.232 182 D C -0.602 175.697 176.300 -0.003 0.000 1.070 182 D CA -0.293 53.706 54.000 -0.001 0.000 0.839 182 D CB 1.238 42.038 40.800 -0.000 0.000 1.079 182 D HN 0.740 nan 8.370 nan 0.000 0.521 183 C N 5.593 124.891 119.300 -0.003 0.000 2.422 183 C HA 0.149 4.606 4.460 -0.005 0.000 0.301 183 C C 0.732 175.720 174.990 -0.003 0.000 1.444 183 C CA -0.667 58.350 59.018 -0.002 0.000 1.771 183 C CB -1.553 26.187 27.740 0.000 0.000 2.834 183 C HN 0.769 nan 8.230 nan 0.000 0.545 184 K N -0.121 120.277 120.400 -0.004 0.000 3.012 184 K HA -0.242 4.074 4.320 -0.005 0.000 0.259 184 K C 0.876 177.474 176.600 -0.003 0.000 0.989 184 K CA 0.728 57.012 56.287 -0.004 0.000 0.728 184 K CB -2.366 30.131 32.500 -0.005 0.000 1.260 184 K HN 0.978 nan 8.250 nan 0.000 0.480 185 G N -1.142 107.656 108.800 -0.003 0.000 2.175 185 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.265 185 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.265 185 G C 0.294 175.192 174.900 -0.003 0.000 0.979 185 G CA 0.143 45.241 45.100 -0.003 0.000 0.663 185 G HN 0.407 nan 8.290 nan 0.000 0.533 186 V N 1.165 121.077 119.914 -0.003 0.000 2.614 186 V HA 0.246 4.363 4.120 -0.005 0.000 0.291 186 V C 0.980 177.072 176.094 -0.003 0.000 1.049 186 V CA -0.354 61.944 62.300 -0.003 0.000 1.038 186 V CB 1.426 33.248 31.823 -0.001 0.000 0.980 186 V HN 0.383 nan 8.190 nan 0.000 0.481 187 E N 3.780 123.975 120.200 -0.008 0.000 2.383 187 E HA 0.366 4.712 4.350 -0.005 0.000 0.264 187 E C -0.807 175.784 176.600 -0.016 0.000 1.050 187 E CA -0.260 56.133 56.400 -0.012 0.000 0.896 187 E CB 1.400 31.088 29.700 -0.021 0.000 0.982 187 E HN 0.438 nan 8.360 nan 0.000 0.424 188 L N 1.741 122.958 121.223 -0.011 0.000 2.362 188 L HA 0.514 4.851 4.340 -0.005 0.000 0.275 188 L C -0.430 176.360 176.870 -0.133 0.000 0.998 188 L CA -0.605 54.224 54.840 -0.019 0.000 0.820 188 L CB 1.772 43.877 42.059 0.076 0.000 1.270 188 L HN 0.547 nan 8.230 nan 0.000 0.415 189 A N 5.052 127.746 122.820 -0.209 0.000 2.311 189 A HA 0.808 5.125 4.320 -0.005 0.000 0.334 189 A C -2.556 174.706 177.584 -0.536 0.000 1.139 189 A CA -1.800 50.013 52.037 -0.373 0.000 0.830 189 A CB 0.777 19.654 19.000 -0.206 0.000 1.234 189 A HN 0.403 nan 8.150 nan 0.000 0.483 190 P HA 0.137 nan 4.420 nan 0.000 0.263 190 P C 1.078 178.252 177.300 -0.211 0.000 1.168 190 P CA 2.542 65.410 63.100 -0.387 0.000 0.759 190 P CB 0.458 32.039 31.700 -0.197 0.000 0.782 191 G N 1.918 110.547 108.800 -0.285 0.000 2.217 191 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.246 191 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.246 191 G C 0.015 174.848 174.900 -0.112 0.000 0.990 191 G CA -0.242 44.760 45.100 -0.163 0.000 0.627 191 G HN 0.556 nan 8.290 nan 0.000 0.522 192 E N 0.604 120.695 120.200 -0.181 0.000 2.277 192 E HA 0.623 4.970 4.350 -0.005 0.000 0.274 192 E C -0.526 176.051 176.600 -0.039 0.000 1.022 192 E CA -0.160 56.204 56.400 -0.059 0.000 0.853 192 E CB 1.440 31.103 29.700 -0.062 0.000 1.086 192 E HN 0.147 nan 8.360 nan 0.000 0.397 193 S N 1.164 116.912 115.700 0.079 0.000 2.521 193 S HA 0.564 5.031 4.470 -0.005 0.000 0.295 193 S C -1.006 173.647 174.600 0.089 0.000 1.098 193 S CA -0.681 57.597 58.200 0.130 0.000 0.999 193 S CB 1.707 65.036 63.200 0.216 0.000 1.034 193 S HN 0.226 nan 8.310 nan 0.000 0.483 194 V N 3.849 123.806 119.914 0.072 0.000 2.932 194 V HA 0.422 4.538 4.120 -0.005 0.000 0.307 194 V C -2.610 173.506 176.094 0.037 0.000 1.147 194 V CA -2.129 60.201 62.300 0.049 0.000 0.951 194 V CB 2.384 34.223 31.823 0.026 0.000 1.031 194 V HN 0.601 nan 8.190 nan 0.000 0.426 195 P HA 0.132 nan 4.420 nan 0.000 0.264 195 P C -0.745 176.550 177.300 -0.008 0.000 1.179 195 P CA 0.422 63.513 63.100 -0.015 0.000 0.763 195 P CB 0.198 31.873 31.700 -0.041 0.000 0.806 196 M N 1.470 121.064 119.600 -0.009 0.000 2.464 196 M HA 0.493 4.970 4.480 -0.005 0.000 0.308 196 M C 0.253 176.547 176.300 -0.010 0.000 1.127 196 M CA -0.922 54.376 55.300 -0.004 0.000 0.913 196 M CB 2.345 34.948 32.600 0.005 0.000 1.689 196 M HN 0.069 nan 8.290 nan 0.000 0.445 197 V N -1.318 118.591 119.914 -0.009 0.000 3.578 197 V HA 0.782 4.899 4.120 -0.005 0.000 0.290 197 V C 0.359 176.450 176.094 -0.004 0.000 1.376 197 V CA 0.698 62.992 62.300 -0.010 0.000 1.083 197 V CB -0.397 31.419 31.823 -0.012 0.000 0.911 197 V HN 1.157 nan 8.190 nan 0.000 0.433 198 G N -0.884 107.916 108.800 0.000 0.000 2.349 198 G HA2 0.532 4.488 3.960 -0.005 0.000 0.294 198 G HA3 0.532 4.488 3.960 -0.005 0.000 0.294 198 G C -1.949 172.956 174.900 0.009 0.000 1.380 198 G CA 0.015 45.118 45.100 0.004 0.000 0.811 198 G HN 0.449 nan 8.290 nan 0.000 0.519 199 V N -0.369 119.553 119.914 0.012 0.000 2.808 199 V HA 0.695 4.811 4.120 -0.005 0.000 0.308 199 V C -0.128 175.977 176.094 0.018 0.000 1.099 199 V CA -0.599 61.711 62.300 0.018 0.000 0.920 199 V CB 1.604 33.443 31.823 0.027 0.000 1.014 199 V HN 0.775 nan 8.190 nan 0.000 0.425 204 K N 0.421 120.833 120.400 0.020 0.000 2.462 204 K HA 0.684 5.001 4.320 -0.005 0.000 0.257 204 K C 1.005 177.618 176.600 0.021 0.000 1.062 204 K CA 0.672 56.970 56.287 0.018 0.000 0.923 204 K CB -0.011 32.497 32.500 0.013 0.000 1.210 204 K HN 0.447 nan 8.250 nan 0.000 0.502 205 A N 0.051 122.882 122.820 0.019 0.000 1.993 205 A HA 0.005 4.322 4.320 -0.005 0.000 0.207 205 A C 1.272 178.863 177.584 0.013 0.000 1.224 205 A CA 0.995 53.043 52.037 0.018 0.000 0.749 205 A CB -0.529 18.483 19.000 0.019 0.000 0.884 205 A HN 0.832 nan 8.150 nan 0.000 0.467 206 D N -0.323 120.083 120.400 0.010 0.000 2.264 206 D HA -0.060 4.577 4.640 -0.005 0.000 0.208 206 D C 1.151 177.455 176.300 0.007 0.000 0.966 206 D CA 1.175 55.179 54.000 0.007 0.000 0.864 206 D CB -0.312 40.491 40.800 0.006 0.000 0.933 206 D HN 0.193 nan 8.370 nan 0.000 0.499 207 V N -0.346 119.573 119.914 0.008 0.000 3.483 207 V HA 0.429 4.546 4.120 -0.005 0.000 0.301 207 V C 0.473 176.572 176.094 0.008 0.000 1.389 207 V CA -0.073 62.231 62.300 0.007 0.000 1.101 207 V CB -0.437 31.390 31.823 0.007 0.000 0.971 207 V HN 0.325 nan 8.190 nan 0.000 0.434 208 A N 1.576 124.402 122.820 0.010 0.000 2.477 208 A HA 0.460 4.776 4.320 -0.005 0.000 0.246 208 A C -0.733 176.854 177.584 0.006 0.000 1.078 208 A CA -0.441 51.602 52.037 0.011 0.000 0.770 208 A CB -0.016 18.992 19.000 0.014 0.000 1.011 208 A HN 0.398 nan 8.150 nan 0.000 0.494 209 P HA 0.060 nan 4.420 nan 0.000 0.240 209 P C 0.130 177.429 177.300 -0.001 0.000 1.190 209 P CA 1.117 64.218 63.100 0.002 0.000 0.781 209 P CB 0.114 31.815 31.700 0.002 0.000 0.931 210 S N -1.842 113.856 115.700 -0.003 0.000 2.656 210 S HA 0.288 4.755 4.470 -0.005 0.000 0.265 210 S C -0.294 174.297 174.600 -0.016 0.000 1.132 210 S CA -0.731 57.464 58.200 -0.009 0.000 0.819 210 S CB 0.196 63.388 63.200 -0.012 0.000 1.119 210 S HN -0.250 nan 8.310 nan 0.000 0.476 211 N N -0.372 118.313 118.700 -0.026 0.000 2.236 211 N HA 0.401 5.138 4.740 -0.005 0.000 0.196 211 N C -0.762 174.698 175.510 -0.083 0.000 1.114 211 N CA 0.007 53.029 53.050 -0.045 0.000 0.859 211 N CB -0.046 38.419 38.487 -0.037 0.000 0.982 211 N HN 0.495 nan 8.380 nan 0.000 0.493 212 L N 1.102 122.279 121.223 -0.076 0.000 2.283 212 L HA 0.492 4.829 4.340 -0.005 0.000 0.287 212 L C 0.217 177.014 176.870 -0.122 0.000 1.073 212 L CA -0.737 54.033 54.840 -0.116 0.000 0.822 212 L CB 0.734 42.734 42.059 -0.097 0.000 1.186 212 L HN -0.020 nan 8.230 nan 0.000 0.436 213 A N 4.987 127.699 122.820 -0.180 0.000 2.303 213 A HA 0.619 4.936 4.320 -0.005 0.000 0.317 213 A C -0.014 177.506 177.584 -0.106 0.000 1.149 213 A CA -0.649 51.303 52.037 -0.142 0.000 0.822 213 A CB 0.573 19.398 19.000 -0.293 0.000 1.131 213 A HN 0.650 nan 8.150 nan 0.000 0.493 214 I N 3.053 123.599 120.570 -0.039 0.000 2.587 214 I HA -0.009 4.158 4.170 -0.005 0.000 0.284 214 I C 0.943 177.032 176.117 -0.048 0.000 1.134 214 I CA 0.035 61.302 61.300 -0.055 0.000 1.410 214 I CB 1.038 39.035 38.000 -0.004 0.000 1.392 214 I HN 0.485 nan 8.210 nan 0.000 0.545 215 V N 5.400 125.251 119.914 -0.105 0.000 2.500 215 V HA 0.085 4.202 4.120 -0.005 0.000 0.243 215 V C 1.497 177.563 176.094 -0.046 0.000 1.039 215 V CA 1.471 63.730 62.300 -0.068 0.000 1.053 215 V CB -0.171 31.604 31.823 -0.080 0.000 0.695 215 V HN 1.126 nan 8.190 nan 0.000 0.463 216 G N -0.147 108.575 108.800 -0.131 0.000 2.276 216 G HA2 -0.074 3.882 3.960 -0.005 0.000 0.177 216 G HA3 -0.074 3.882 3.960 -0.005 0.000 0.177 216 G C -0.063 174.813 174.900 -0.040 0.000 1.017 216 G CA -0.654 44.448 45.100 0.002 0.000 0.750 216 G HN 0.251 nan 8.290 nan 0.000 0.506 217 R N -0.312 120.012 120.500 -0.293 0.000 2.686 217 R HA 0.732 5.069 4.340 -0.005 0.000 0.286 217 R C -1.483 174.553 176.300 -0.441 0.000 0.969 217 R CA -0.525 55.477 56.100 -0.164 0.000 0.898 217 R CB 1.697 31.940 30.300 -0.094 0.000 1.183 217 R HN 0.188 nan 8.270 nan 0.000 0.456 218 Y N -0.562 119.706 120.300 -0.054 0.000 2.534 218 Y HA 0.460 5.009 4.550 -0.002 0.000 0.345 218 Y C -0.262 175.568 175.900 -0.117 0.000 1.031 218 Y CA -0.979 57.076 58.100 -0.075 0.000 1.022 218 Y CB 2.252 40.657 38.460 -0.092 0.000 1.292 218 Y HN 0.133 nan 8.280 nan 0.000 0.459 219 V N 4.538 124.466 119.914 0.024 0.000 2.380 219 V HA 0.453 4.570 4.120 -0.005 0.000 0.286 219 V C -0.724 175.255 176.094 -0.192 0.000 1.015 219 V CA -0.625 61.596 62.300 -0.132 0.000 0.834 219 V CB 1.091 32.811 31.823 -0.172 0.000 1.009 219 V HN 0.564 nan 8.190 nan 0.000 0.428 220 L N 3.956 125.020 121.223 -0.264 0.000 2.334 220 L HA 0.659 4.996 4.340 -0.005 0.000 0.273 220 L C 0.761 177.421 176.870 -0.350 0.000 1.013 220 L CA -0.402 54.285 54.840 -0.255 0.000 0.816 220 L CB 2.246 44.134 42.059 -0.284 0.000 1.278 220 L HN 0.706 nan 8.230 nan 0.000 0.431 221 S N 1.151 116.765 115.700 -0.144 0.000 2.624 221 S HA 0.313 4.779 4.470 -0.005 0.000 0.263 221 S C 1.179 175.730 174.600 -0.082 0.000 1.287 221 S CA -0.037 58.155 58.200 -0.014 0.000 0.990 221 S CB 1.386 64.789 63.200 0.339 0.000 0.950 221 S HN 0.721 nan 8.310 nan 0.000 0.561 222 A N 0.469 123.332 122.820 0.072 0.000 2.186 222 A HA -0.056 4.261 4.320 -0.005 0.000 0.219 222 A C 1.456 179.101 177.584 0.102 0.000 1.159 222 A CA 1.513 53.650 52.037 0.166 0.000 0.680 222 A CB -0.992 18.179 19.000 0.284 0.000 0.787 222 A HN 0.845 nan 8.150 nan 0.000 0.467 223 D N 0.166 120.589 120.400 0.038 0.000 2.310 223 D HA -0.098 4.539 4.640 -0.005 0.000 0.212 223 D C 1.542 177.792 176.300 -0.084 0.000 0.965 223 D CA 1.060 55.071 54.000 0.018 0.000 0.879 223 D CB -0.337 40.483 40.800 0.032 0.000 0.921 223 D HN 0.615 nan 8.370 nan 0.000 0.510 224 I N -1.869 118.549 120.570 -0.253 0.000 2.614 224 I HA -0.104 4.063 4.170 -0.005 0.000 0.258 224 I C 1.925 177.847 176.117 -0.323 0.000 1.189 224 I CA -0.079 61.014 61.300 -0.343 0.000 1.462 224 I CB -1.416 36.232 38.000 -0.587 0.000 1.092 224 I HN 0.017 nan 8.210 nan 0.000 0.442 225 W N 1.595 122.800 121.300 -0.159 0.000 2.333 225 W HA -0.110 4.548 4.660 -0.004 0.000 0.316 225 W C -0.048 176.336 176.519 -0.224 0.000 1.215 225 W CA 0.991 58.162 57.345 -0.290 0.000 1.278 225 W CB -2.239 26.897 29.460 -0.540 0.000 1.154 225 W HN 0.134 nan 8.180 nan 0.000 0.486 226 P HA -0.121 nan 4.420 nan 0.000 0.219 226 P C 1.588 178.898 177.300 0.018 0.000 1.150 226 P CA 1.530 64.663 63.100 0.054 0.000 0.814 226 P CB -0.238 31.494 31.700 0.053 0.000 0.787 227 L N -1.654 119.562 121.223 -0.012 0.000 2.056 227 L HA -0.126 4.211 4.340 -0.005 0.000 0.207 227 L C 2.547 179.386 176.870 -0.051 0.000 1.078 227 L CA 1.184 56.002 54.840 -0.037 0.000 0.749 227 L CB -1.048 40.975 42.059 -0.060 0.000 0.901 227 L HN -0.060 nan 8.230 nan 0.000 0.433 228 L N -0.041 121.142 121.223 -0.066 0.000 1.994 228 L HA -0.213 4.123 4.340 -0.005 0.000 0.208 228 L C 2.863 179.706 176.870 -0.044 0.000 1.071 228 L CA 1.366 56.162 54.840 -0.073 0.000 0.745 228 L CB -0.584 41.441 42.059 -0.058 0.000 0.892 228 L HN 0.252 nan 8.230 nan 0.000 0.431 229 A N -0.589 122.234 122.820 0.004 0.000 2.019 229 A HA -0.160 4.157 4.320 -0.005 0.000 0.219 229 A C 1.893 179.475 177.584 -0.003 0.000 1.164 229 A CA 1.400 53.447 52.037 0.016 0.000 0.644 229 A CB -0.187 18.847 19.000 0.057 0.000 0.805 229 A HN 0.238 nan 8.150 nan 0.000 0.449 230 K N 0.213 120.608 120.400 -0.009 0.000 2.374 230 K HA 0.116 4.433 4.320 -0.005 0.000 0.196 230 K C 0.052 176.637 176.600 -0.025 0.000 1.023 230 K CA 0.066 56.347 56.287 -0.010 0.000 1.103 230 K CB -0.793 31.705 32.500 -0.003 0.000 0.848 230 K HN 0.281 nan 8.250 nan 0.000 0.528 231 T N 4.634 119.160 114.554 -0.047 0.000 2.867 231 T HA 0.086 4.433 4.350 -0.005 0.000 0.297 231 T C -2.426 172.245 174.700 -0.049 0.000 0.989 231 T CA -0.669 61.398 62.100 -0.056 0.000 1.159 231 T CB 0.487 69.305 68.868 -0.083 0.000 0.928 231 T HN -0.046 nan 8.240 nan 0.000 0.538 232 P HA 0.248 nan 4.420 nan 0.000 0.271 232 P C -2.250 175.036 177.300 -0.024 0.000 1.220 232 P CA -1.162 61.925 63.100 -0.022 0.000 0.768 232 P CB -0.007 31.684 31.700 -0.014 0.000 0.848 233 P HA 0.306 nan 4.420 nan 0.000 0.276 233 P C 0.252 177.554 177.300 0.004 0.000 1.252 233 P CA -0.201 62.897 63.100 -0.004 0.000 0.802 233 P CB 0.859 32.571 31.700 0.019 0.000 1.035 234 G N -0.788 108.019 108.800 0.011 0.000 2.795 234 G HA2 0.576 4.532 3.960 -0.005 0.000 0.267 234 G HA3 0.576 4.532 3.960 -0.005 0.000 0.267 234 G C -0.754 174.159 174.900 0.020 0.000 1.362 234 G CA -0.658 44.449 45.100 0.012 0.000 1.048 234 G HN 0.619 nan 8.290 nan 0.000 0.547 235 A N -1.752 121.079 122.820 0.019 0.000 2.466 235 A HA 0.500 4.816 4.320 -0.005 0.000 0.238 235 A C 1.572 179.174 177.584 0.030 0.000 1.074 235 A CA 1.194 53.243 52.037 0.021 0.000 0.774 235 A CB -0.521 18.488 19.000 0.016 0.000 1.015 235 A HN 2.574 nan 8.150 nan 0.000 0.498 236 G N 0.988 109.806 108.800 0.030 0.000 2.225 236 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.267 236 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.267 236 G C 0.253 175.186 174.900 0.054 0.000 1.024 236 G CA 0.918 46.038 45.100 0.033 0.000 0.784 236 G HN 1.398 nan 8.290 nan 0.000 0.507 237 D N -1.477 118.965 120.400 0.069 0.000 2.876 237 D HA -0.161 4.476 4.640 -0.005 0.000 0.196 237 D C 0.543 176.936 176.300 0.155 0.000 1.014 237 D CA 1.593 55.667 54.000 0.123 0.000 1.012 237 D CB -1.187 39.714 40.800 0.168 0.000 1.080 237 D HN 0.933 nan 8.370 nan 0.000 0.438 238 E N 0.669 120.932 120.200 0.105 0.000 2.729 238 E HA 0.053 4.399 4.350 -0.005 0.000 0.246 238 E C 0.041 176.663 176.600 0.037 0.000 0.984 238 E CA 0.607 57.066 56.400 0.098 0.000 0.951 238 E CB 0.236 29.973 29.700 0.060 0.000 0.914 238 E HN 0.287 nan 8.360 nan 0.000 0.509 239 I N 5.291 125.861 120.570 -0.000 0.000 2.382 239 I HA 0.128 4.295 4.170 -0.005 0.000 0.286 239 I C -0.127 175.946 176.117 -0.073 0.000 1.002 239 I CA -0.622 60.608 61.300 -0.117 0.000 1.135 239 I CB 1.581 39.364 38.000 -0.361 0.000 1.288 239 I HN 0.475 nan 8.210 nan 0.000 0.448 240 Q N 4.281 124.048 119.800 -0.055 0.000 2.243 240 Q HA 0.206 4.542 4.340 -0.005 0.000 0.252 240 Q C 0.786 176.745 176.000 -0.069 0.000 0.909 240 Q CA -0.546 55.230 55.803 -0.044 0.000 0.922 240 Q CB 2.551 31.274 28.738 -0.024 0.000 1.215 240 Q HN 0.585 nan 8.270 nan 0.000 0.427 241 L N 2.551 123.726 121.223 -0.080 0.000 2.275 241 L HA -0.146 4.191 4.340 -0.005 0.000 0.215 241 L C 2.024 178.836 176.870 -0.098 0.000 1.119 241 L CA 2.111 56.876 54.840 -0.126 0.000 0.790 241 L CB -0.336 41.608 42.059 -0.192 0.000 0.919 241 L HN 0.903 nan 8.230 nan 0.000 0.443 242 T N -4.701 109.823 114.554 -0.050 0.000 2.867 242 T HA -0.139 4.208 4.350 -0.005 0.000 0.268 242 T C 1.640 176.324 174.700 -0.026 0.000 1.057 242 T CA 1.138 63.227 62.100 -0.017 0.000 1.136 242 T CB -0.518 68.355 68.868 0.007 0.000 0.874 242 T HN 0.286 nan 8.240 nan 0.000 0.466 243 D N 2.010 122.388 120.400 -0.036 0.000 2.117 243 D HA 0.064 4.701 4.640 -0.005 0.000 0.198 243 D C 2.445 178.717 176.300 -0.048 0.000 0.982 243 D CA 1.439 55.418 54.000 -0.036 0.000 0.828 243 D CB -0.565 40.212 40.800 -0.039 0.000 0.967 243 D HN 0.564 nan 8.370 nan 0.000 0.464 244 A N 0.314 123.091 122.820 -0.071 0.000 2.015 244 A HA -0.075 4.241 4.320 -0.005 0.000 0.219 244 A C 2.319 179.853 177.584 -0.083 0.000 1.163 244 A CA 0.591 52.575 52.037 -0.088 0.000 0.646 244 A CB -0.509 18.415 19.000 -0.127 0.000 0.806 244 A HN 0.176 nan 8.150 nan 0.000 0.448 245 I N -0.261 120.266 120.570 -0.072 0.000 2.286 245 I HA -0.195 3.972 4.170 -0.005 0.000 0.245 245 I C 1.760 177.864 176.117 -0.022 0.000 1.104 245 I CA 1.294 62.567 61.300 -0.045 0.000 1.397 245 I CB -0.191 37.802 38.000 -0.012 0.000 1.072 245 I HN 0.227 nan 8.210 nan 0.000 0.417 246 D N 0.452 120.842 120.400 -0.017 0.000 2.149 246 D HA -0.209 4.427 4.640 -0.005 0.000 0.198 246 D C 2.207 178.497 176.300 -0.017 0.000 0.990 246 D CA 1.543 55.536 54.000 -0.011 0.000 0.839 246 D CB -0.195 40.600 40.800 -0.009 0.000 0.948 246 D HN 0.332 nan 8.370 nan 0.000 0.460 247 M N -0.265 119.320 119.600 -0.026 0.000 2.296 247 M HA -0.077 4.400 4.480 -0.005 0.000 0.265 247 M C 2.048 178.333 176.300 -0.025 0.000 1.064 247 M CA 0.514 55.799 55.300 -0.024 0.000 1.109 247 M CB 0.008 32.591 32.600 -0.029 0.000 1.396 247 M HN -0.007 nan 8.290 nan 0.000 0.430 248 L N 0.476 121.680 121.223 -0.032 0.000 2.072 248 L HA -0.049 4.287 4.340 -0.005 0.000 0.205 248 L C 2.091 178.952 176.870 -0.014 0.000 1.079 248 L CA 1.616 56.439 54.840 -0.028 0.000 0.752 248 L CB -0.301 41.733 42.059 -0.042 0.000 0.906 248 L HN 0.158 nan 8.230 nan 0.000 0.436 249 I N -0.257 120.306 120.570 -0.011 0.000 2.264 249 I HA -0.317 3.850 4.170 -0.005 0.000 0.248 249 I C 2.382 178.491 176.117 -0.013 0.000 1.111 249 I CA 1.534 62.828 61.300 -0.009 0.000 1.382 249 I CB -0.201 37.796 38.000 -0.005 0.000 1.060 249 I HN 0.380 nan 8.210 nan 0.000 0.418 250 E N 0.228 120.421 120.200 -0.012 0.000 2.072 250 E HA -0.277 4.069 4.350 -0.005 0.000 0.191 250 E C 2.139 178.733 176.600 -0.009 0.000 0.985 250 E CA 1.105 57.498 56.400 -0.011 0.000 0.801 250 E CB -0.065 29.630 29.700 -0.009 0.000 0.750 250 E HN 0.366 nan 8.360 nan 0.000 0.452 251 K N 0.976 121.372 120.400 -0.007 0.000 2.148 251 K HA -0.135 4.181 4.320 -0.005 0.000 0.204 251 K C 0.593 177.193 176.600 0.000 0.000 1.050 251 K CA 1.303 57.589 56.287 -0.002 0.000 0.942 251 K CB 0.257 32.757 32.500 0.001 0.000 0.724 251 K HN 0.163 nan 8.250 nan 0.000 0.446 252 E N -1.826 118.372 120.200 -0.004 0.000 2.402 252 E HA 0.131 4.478 4.350 -0.005 0.000 0.270 252 E C -1.361 175.216 176.600 -0.038 0.000 1.131 252 E CA -1.017 55.378 56.400 -0.010 0.000 0.884 252 E CB 0.443 30.155 29.700 0.019 0.000 1.564 252 E HN -0.179 nan 8.360 nan 0.000 0.456 253 T N 1.060 115.562 114.554 -0.087 0.000 2.817 253 T HA 0.346 4.693 4.350 -0.005 0.000 0.295 253 T C -0.327 174.291 174.700 -0.136 0.000 0.958 253 T CA -0.252 61.719 62.100 -0.214 0.000 1.157 253 T CB 0.323 68.829 68.868 -0.603 0.000 0.898 253 T HN 0.277 nan 8.240 nan 0.000 0.536 254 V N 4.308 124.172 119.914 -0.083 0.000 2.487 254 V HA 0.387 4.504 4.120 -0.005 0.000 0.298 254 V C 0.106 176.207 176.094 0.012 0.000 1.028 254 V CA -0.857 61.447 62.300 0.007 0.000 0.860 254 V CB 1.879 33.715 31.823 0.021 0.000 0.991 254 V HN 0.836 nan 8.190 nan 0.000 0.427 255 E N 2.219 122.465 120.200 0.077 0.000 2.221 255 E HA 0.778 5.125 4.350 -0.005 0.000 0.268 255 E C -0.512 176.140 176.600 0.087 0.000 0.933 255 E CA -0.761 55.690 56.400 0.085 0.000 0.809 255 E CB 2.320 32.111 29.700 0.152 0.000 1.190 255 E HN 0.807 nan 8.360 nan 0.000 0.406 256 A N 2.207 125.068 122.820 0.068 0.000 2.305 256 A HA 0.371 4.687 4.320 -0.005 0.000 0.322 256 A C -1.537 176.107 177.584 0.100 0.000 1.187 256 A CA -0.358 51.712 52.037 0.055 0.000 0.825 256 A CB 0.345 19.351 19.000 0.010 0.000 1.164 256 A HN 0.633 nan 8.150 nan 0.000 0.498 257 Y N 2.790 123.080 120.300 -0.017 0.000 2.341 257 Y HA 0.368 4.917 4.550 -0.001 0.000 0.337 257 Y C 0.131 176.027 175.900 -0.007 0.000 1.014 257 Y CA -0.606 57.500 58.100 0.009 0.000 1.111 257 Y CB 0.883 39.342 38.460 -0.002 0.000 1.194 257 Y HN 0.749 nan 8.280 nan 0.000 0.462 258 H N 8.450 127.070 119.070 -0.751 0.000 2.934 258 H HA 0.138 4.683 4.556 -0.017 0.000 0.273 258 H C -0.017 174.932 175.328 -0.633 0.000 1.121 258 H CA -0.046 55.676 56.048 -0.543 0.000 1.451 258 H CB 0.343 29.892 29.762 -0.355 0.000 1.469 258 H HN 0.960 nan 8.280 nan 0.000 0.476 259 M N 4.916 124.330 119.600 -0.310 0.000 2.245 259 M HA -0.020 4.456 4.480 -0.005 0.000 0.335 259 M C -0.452 175.904 176.300 0.094 0.000 1.155 259 M CA 0.790 56.084 55.300 -0.010 0.000 1.055 259 M CB 0.249 32.822 32.600 -0.045 0.000 1.670 259 M HN 0.461 nan 8.290 nan 0.000 0.447 260 K N 3.673 124.152 120.400 0.132 0.000 2.138 260 K HA 0.620 4.937 4.320 -0.005 0.000 0.263 260 K C 0.354 177.000 176.600 0.076 0.000 0.965 260 K CA 0.234 56.582 56.287 0.102 0.000 0.868 260 K CB 1.554 34.125 32.500 0.118 0.000 1.083 260 K HN 1.024 nan 8.250 nan 0.000 0.443 261 G N 2.345 111.177 108.800 0.054 0.000 2.554 261 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.253 261 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.253 261 G C -0.721 174.186 174.900 0.011 0.000 1.172 261 G CA 0.049 45.173 45.100 0.041 0.000 0.950 261 G HN 0.601 nan 8.290 nan 0.000 0.557 262 K N 0.007 120.401 120.400 -0.011 0.000 2.532 262 K HA 0.629 4.945 4.320 -0.005 0.000 0.265 262 K C -0.279 176.231 176.600 -0.150 0.000 0.948 262 K CA 0.039 56.270 56.287 -0.094 0.000 0.842 262 K CB 1.765 34.183 32.500 -0.136 0.000 1.392 262 K HN 1.274 nan 8.250 nan 0.000 0.436 263 S N 1.526 117.107 115.700 -0.197 0.000 2.578 263 S HA 0.541 5.008 4.470 -0.005 0.000 0.301 263 S C -0.898 173.527 174.600 -0.292 0.000 1.091 263 S CA -0.811 57.297 58.200 -0.153 0.000 1.032 263 S CB 1.114 64.281 63.200 -0.055 0.000 1.064 263 S HN 0.618 nan 8.310 nan 0.000 0.508 264 H N 1.140 120.262 119.070 0.087 0.000 2.589 264 H HA 0.361 4.917 4.556 0.001 0.000 0.335 264 H C -1.384 173.997 175.328 0.089 0.000 1.019 264 H CA -0.525 55.584 56.048 0.102 0.000 1.213 264 H CB 1.625 31.476 29.762 0.148 0.000 1.472 264 H HN 0.715 nan 8.280 nan 0.000 0.508 265 D N 3.020 123.527 120.400 0.179 0.000 2.411 265 D HA 0.075 4.711 4.640 -0.005 0.000 0.225 265 D C 0.310 176.709 176.300 0.166 0.000 1.156 265 D CA -0.407 53.679 54.000 0.143 0.000 0.874 265 D CB 0.206 41.079 40.800 0.122 0.000 1.034 265 D HN 0.419 nan 8.370 nan 0.000 0.502 266 C N 2.999 122.393 119.300 0.158 0.000 2.578 266 C HA 0.295 4.752 4.460 -0.005 0.000 0.285 266 C C 2.123 177.175 174.990 0.104 0.000 1.297 266 C CA 0.043 59.174 59.018 0.189 0.000 1.690 266 C CB -0.929 26.915 27.740 0.174 0.000 1.773 266 C HN 0.763 nan 8.230 nan 0.000 0.594 267 G N 1.249 110.098 108.800 0.081 0.000 2.712 267 G HA2 0.007 3.964 3.960 -0.005 0.000 0.212 267 G HA3 0.007 3.964 3.960 -0.005 0.000 0.212 267 G C 0.247 175.172 174.900 0.042 0.000 1.142 267 G CA -0.023 45.101 45.100 0.040 0.000 0.789 267 G HN 0.759 nan 8.290 nan 0.000 0.535 268 N N -2.144 116.603 118.700 0.079 0.000 2.362 268 N HA 0.409 5.145 4.740 -0.005 0.000 0.299 268 N C 0.738 176.322 175.510 0.123 0.000 1.170 268 N CA -0.903 52.191 53.050 0.073 0.000 0.825 268 N CB 1.954 40.478 38.487 0.061 0.000 1.299 268 N HN -0.205 nan 8.380 nan 0.000 0.502 269 K N -0.197 120.267 120.400 0.106 0.000 1.991 269 K HA -0.151 4.166 4.320 -0.005 0.000 0.212 269 K C 1.515 178.212 176.600 0.163 0.000 1.049 269 K CA 1.369 57.748 56.287 0.152 0.000 0.932 269 K CB -0.454 32.105 32.500 0.098 0.000 0.717 269 K HN 0.494 nan 8.250 nan 0.000 0.441 270 L N 0.927 122.214 121.223 0.107 0.000 2.013 270 L HA -0.131 4.205 4.340 -0.005 0.000 0.212 270 L C 2.171 179.109 176.870 0.113 0.000 1.073 270 L CA 2.226 57.120 54.840 0.090 0.000 0.753 270 L CB -1.197 40.903 42.059 0.069 0.000 0.890 270 L HN 0.302 nan 8.230 nan 0.000 0.432 271 G N -2.081 106.801 108.800 0.137 0.000 2.432 271 G HA2 -0.375 3.582 3.960 -0.005 0.000 0.219 271 G HA3 -0.375 3.582 3.960 -0.005 0.000 0.219 271 G C 1.557 176.581 174.900 0.206 0.000 1.135 271 G CA 0.964 46.163 45.100 0.164 0.000 0.767 271 G HN 0.555 nan 8.290 nan 0.000 0.550 272 Y N 0.941 121.299 120.300 0.097 0.000 2.263 272 Y HA 0.081 4.628 4.550 -0.006 0.000 0.292 272 Y C 2.735 178.720 175.900 0.141 0.000 1.130 272 Y CA 1.241 59.401 58.100 0.101 0.000 1.179 272 Y CB -0.230 38.270 38.460 0.068 0.000 0.998 272 Y HN 0.148 nan 8.280 nan 0.000 0.532 273 M N -0.019 119.495 119.600 -0.144 0.000 2.117 273 M HA -0.271 4.205 4.480 -0.005 0.000 0.262 273 M C 2.146 178.440 176.300 -0.010 0.000 1.065 273 M CA 1.988 57.178 55.300 -0.184 0.000 1.114 273 M CB -0.493 32.077 32.600 -0.051 0.000 1.361 273 M HN 0.348 nan 8.290 nan 0.000 0.408 274 Q N 0.037 119.875 119.800 0.064 0.000 2.084 274 Q HA -0.122 4.215 4.340 -0.005 0.000 0.202 274 Q C 2.267 178.361 176.000 0.157 0.000 0.978 274 Q CA 1.584 57.460 55.803 0.122 0.000 0.844 274 Q CB -0.311 28.508 28.738 0.136 0.000 0.898 274 Q HN 0.578 nan 8.270 nan 0.000 0.426 275 A N 0.720 123.628 122.820 0.146 0.000 1.877 275 A HA -0.197 4.120 4.320 -0.005 0.000 0.216 275 A C 1.879 179.547 177.584 0.139 0.000 1.186 275 A CA 1.128 53.231 52.037 0.109 0.000 0.620 275 A CB -0.848 18.195 19.000 0.072 0.000 0.822 275 A HN 0.436 nan 8.150 nan 0.000 0.443 276 F N 0.555 120.436 119.950 -0.116 0.000 2.102 276 F HA -0.184 4.339 4.527 -0.008 0.000 0.298 276 F C 2.287 178.111 175.800 0.039 0.000 1.105 276 F CA 2.034 59.964 58.000 -0.116 0.000 1.239 276 F CB -0.132 38.670 39.000 -0.331 0.000 0.991 276 F HN 0.047 nan 8.300 nan 0.000 0.474 277 V N 0.342 120.512 119.914 0.426 0.000 2.287 277 V HA -0.321 3.795 4.120 -0.005 0.000 0.248 277 V C 2.222 178.509 176.094 0.322 0.000 1.053 277 V CA 2.371 64.943 62.300 0.452 0.000 1.027 277 V CB -0.703 31.324 31.823 0.340 0.000 0.646 277 V HN 0.362 nan 8.190 nan 0.000 0.447 278 E N -1.142 119.168 120.200 0.185 0.000 2.077 278 E HA -0.217 4.130 4.350 -0.005 0.000 0.193 278 E C 2.099 178.668 176.600 -0.051 0.000 0.989 278 E CA 1.574 58.010 56.400 0.060 0.000 0.800 278 E CB -0.168 29.559 29.700 0.045 0.000 0.746 278 E HN 0.733 nan 8.360 nan 0.000 0.452 279 Y N -0.340 119.935 120.300 -0.041 0.000 2.457 279 Y HA -0.014 4.533 4.550 -0.004 0.000 0.292 279 Y C 2.306 178.180 175.900 -0.042 0.000 1.125 279 Y CA 0.891 58.970 58.100 -0.036 0.000 1.254 279 Y CB -0.248 38.147 38.460 -0.108 0.000 1.012 279 Y HN 0.083 nan 8.280 nan 0.000 0.555 280 G N 0.150 108.970 108.800 0.034 0.000 2.404 280 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.215 280 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.215 280 G C 1.671 176.669 174.900 0.163 0.000 1.174 280 G CA 0.935 45.929 45.100 -0.177 0.000 0.780 280 G HN 0.387 nan 8.290 nan 0.000 0.537 281 I N 0.015 120.825 120.570 0.400 0.000 2.423 281 I HA -0.131 4.036 4.170 -0.005 0.000 0.254 281 I C 2.729 178.926 176.117 0.134 0.000 1.151 281 I CA 0.902 62.412 61.300 0.350 0.000 1.421 281 I CB -0.016 38.100 38.000 0.193 0.000 1.079 281 I HN 0.076 nan 8.210 nan 0.000 0.431 282 R N -0.911 119.604 120.500 0.025 0.000 2.317 282 R HA 0.027 4.364 4.340 -0.005 0.000 0.208 282 R C 0.632 176.904 176.300 -0.048 0.000 0.914 282 R CA -0.146 55.870 56.100 -0.141 0.000 1.060 282 R CB -0.101 29.930 30.300 -0.447 0.000 1.015 282 R HN 0.309 nan 8.270 nan 0.000 0.498 283 H N 2.065 121.127 119.070 -0.012 0.000 3.107 283 H HA -0.072 4.480 4.556 -0.006 0.000 0.301 283 H C 0.779 176.113 175.328 0.010 0.000 0.981 283 H CA 0.746 56.798 56.048 0.008 0.000 1.443 283 H CB 0.464 30.198 29.762 -0.047 0.000 1.479 283 H HN 0.386 nan 8.280 nan 0.000 0.564 284 N N 2.140 120.702 118.700 -0.231 0.000 2.417 284 N HA -0.162 4.575 4.740 -0.005 0.000 0.187 284 N C 0.585 176.118 175.510 0.040 0.000 1.027 284 N CA 1.489 54.484 53.050 -0.090 0.000 0.891 284 N CB 0.190 38.625 38.487 -0.087 0.000 0.956 284 N HN 0.350 nan 8.380 nan 0.000 0.442 285 T N -0.399 114.302 114.554 0.244 0.000 3.058 285 T HA 0.278 4.625 4.350 -0.005 0.000 0.247 285 T C 1.325 176.153 174.700 0.214 0.000 0.987 285 T CA -0.142 62.101 62.100 0.238 0.000 1.062 285 T CB 0.383 69.416 68.868 0.275 0.000 1.048 285 T HN 0.079 nan 8.240 nan 0.000 0.468 286 L N 0.902 122.299 121.223 0.290 0.000 2.693 286 L HA 0.354 4.691 4.340 -0.005 0.000 0.235 286 L C 2.446 179.403 176.870 0.146 0.000 1.127 286 L CA -0.010 54.874 54.840 0.072 0.000 0.914 286 L CB -0.076 41.858 42.059 -0.208 0.000 1.193 286 L HN 0.299 nan 8.230 nan 0.000 0.502 287 G N 0.547 109.464 108.800 0.196 0.000 2.476 287 G HA2 -0.282 3.674 3.960 -0.005 0.000 0.218 287 G HA3 -0.282 3.674 3.960 -0.005 0.000 0.218 287 G C 1.476 176.494 174.900 0.197 0.000 1.164 287 G CA 1.643 46.862 45.100 0.198 0.000 0.768 287 G HN 0.277 nan 8.290 nan 0.000 0.560 288 T N 0.380 115.015 114.554 0.135 0.000 2.643 288 T HA -0.112 4.235 4.350 -0.005 0.000 0.264 288 T C 2.099 176.878 174.700 0.131 0.000 1.045 288 T CA 1.540 63.704 62.100 0.106 0.000 1.155 288 T CB -0.316 68.596 68.868 0.074 0.000 0.863 288 T HN 0.517 nan 8.240 nan 0.000 0.420 289 E N -0.041 120.244 120.200 0.142 0.000 2.085 289 E HA -0.167 4.179 4.350 -0.005 0.000 0.194 289 E C 1.921 178.673 176.600 0.253 0.000 0.994 289 E CA 1.038 57.534 56.400 0.159 0.000 0.801 289 E CB -0.220 29.551 29.700 0.117 0.000 0.743 289 E HN 0.477 nan 8.360 nan 0.000 0.453 290 F N 1.595 121.609 119.950 0.107 0.000 2.113 290 F HA -0.080 4.443 4.527 -0.007 0.000 0.297 290 F C 2.235 178.185 175.800 0.250 0.000 1.103 290 F CA 1.792 59.898 58.000 0.176 0.000 1.248 290 F CB -0.252 38.805 39.000 0.095 0.000 0.999 290 F HN -0.140 nan 8.300 nan 0.000 0.475 291 K N 0.489 120.959 120.400 0.117 0.000 2.009 291 K HA -0.215 4.102 4.320 -0.005 0.000 0.210 291 K C 2.240 178.808 176.600 -0.054 0.000 1.049 291 K CA 1.611 57.882 56.287 -0.027 0.000 0.929 291 K CB -0.604 31.928 32.500 0.053 0.000 0.714 291 K HN 0.297 nan 8.250 nan 0.000 0.440 292 A N 0.565 123.402 122.820 0.028 0.000 1.908 292 A HA -0.207 4.110 4.320 -0.005 0.000 0.218 292 A C 1.951 179.537 177.584 0.003 0.000 1.181 292 A CA 1.638 53.685 52.037 0.018 0.000 0.627 292 A CB -1.167 17.865 19.000 0.053 0.000 0.818 292 A HN 0.791 nan 8.150 nan 0.000 0.445 293 W N 0.204 121.446 121.300 -0.096 0.000 2.402 293 W HA -0.071 4.586 4.660 -0.006 0.000 0.286 293 W C 1.673 178.092 176.519 -0.167 0.000 1.221 293 W CA 1.486 58.773 57.345 -0.095 0.000 1.257 293 W CB -0.224 29.203 29.460 -0.055 0.000 1.120 293 W HN 0.243 nan 8.180 nan 0.000 0.551 294 L N 0.396 121.437 121.223 -0.304 0.000 2.072 294 L HA -0.157 4.180 4.340 -0.005 0.000 0.205 294 L C 2.477 179.096 176.870 -0.419 0.000 1.079 294 L CA 1.822 56.346 54.840 -0.527 0.000 0.752 294 L CB -0.529 41.271 42.059 -0.432 0.000 0.906 294 L HN -0.020 nan 8.230 nan 0.000 0.436 295 E N -0.209 119.833 120.200 -0.263 0.000 2.031 295 E HA -0.278 4.069 4.350 -0.005 0.000 0.193 295 E C 1.908 178.370 176.600 -0.229 0.000 0.994 295 E CA 1.460 57.743 56.400 -0.195 0.000 0.800 295 E CB 0.022 29.650 29.700 -0.120 0.000 0.752 295 E HN 0.363 nan 8.360 nan 0.000 0.447 296 E N 1.019 121.074 120.200 -0.241 0.000 2.037 296 E HA -0.232 4.114 4.350 -0.005 0.000 0.214 296 E C 0.841 177.244 176.600 -0.330 0.000 1.041 296 E CA 1.418 57.672 56.400 -0.244 0.000 0.872 296 E CB -0.034 29.532 29.700 -0.225 0.000 0.785 296 E HN 0.090 nan 8.360 nan 0.000 0.476 297 E N 0.000 119.862 120.200 -0.563 0.000 2.725 297 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 297 E CA 0.000 56.083 56.400 -0.528 0.000 0.976 297 E CB 0.000 29.170 29.700 -0.884 0.000 0.812 297 E HN 0.000 nan 8.360 nan 0.000 0.440