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 3pfo_1_B DATA FIRST_RESID 7 DATA SEQUENCE TKSDAITQSL RAAVDRNFND QVAFLQRXVQ FRSVRGEEAP QQEWLAQQFA DATA SEQUENCE DRGYKVDTFS LADVDIASHP KAAPXDTIDP AGSXQVVATA DSDGKGRSLI DATA SEQUENCE LQGHIDVVPE GPVDLWSDPP YEAKVRDGWX IGRGAQDXKG GVSAXIFALD DATA SEQUENCE AIRTAGYAPD ARVHVQTVTE EESTGNGALS TLXRGYRADA CLIPEPTGHT DATA SEQUENCE LTRAQVGAVW FRLRVRGTPV HVAYSETGTS AILSAXHLIR AFEEYTKELN DATA SEQUENCE AQAVRDPWFG QVKNPIKFNV GIIKGGDWAS STAAWCELDC RLGLLTGDTP DATA SEQUENCE QEAXRGIEKC LADAQATDSF LSENPAELVW SGFQADPAVC EPGGVAEDVL DATA SEQUENCE TAAHKAAFNA PLDARLSTAV NDTRYYSVDY GIPALCYGPY GQGPHAFDER DATA SEQUENCE IDLESLRKTT LSIALFVAEW CGLRKL 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.700 174.700 -0.000 0.000 1.109 7 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 7 T CB 0.000 68.868 68.868 0.000 0.000 0.612 8 K N 1.700 122.099 120.400 -0.002 0.000 2.032 8 K HA 0.070 4.393 4.320 0.005 0.000 0.209 8 K C 2.443 179.036 176.600 -0.012 0.000 1.048 8 K CA 2.493 58.779 56.287 -0.001 0.000 0.927 8 K CB -1.315 31.182 32.500 -0.004 0.000 0.712 8 K HN 0.316 nan 8.250 nan 0.000 0.441 9 S N 0.644 116.333 115.700 -0.019 0.000 2.368 9 S HA -0.146 4.327 4.470 0.005 0.000 0.224 9 S C 1.794 176.379 174.600 -0.025 0.000 1.029 9 S CA 1.272 59.455 58.200 -0.029 0.000 0.988 9 S CB -0.371 62.814 63.200 -0.025 0.000 0.838 9 S HN 0.616 nan 8.310 nan 0.000 0.462 10 D N 1.321 121.712 120.400 -0.014 0.000 2.144 10 D HA 0.007 4.650 4.640 0.005 0.000 0.200 10 D C 2.116 178.411 176.300 -0.008 0.000 0.978 10 D CA 1.161 55.154 54.000 -0.011 0.000 0.833 10 D CB -0.397 40.399 40.800 -0.008 0.000 0.961 10 D HN 0.485 nan 8.370 nan 0.000 0.470 11 A N 0.825 123.644 122.820 -0.001 0.000 1.930 11 A HA -0.091 4.232 4.320 0.005 0.000 0.217 11 A C 2.342 179.938 177.584 0.020 0.000 1.175 11 A CA 0.646 52.691 52.037 0.013 0.000 0.627 11 A CB -0.576 18.438 19.000 0.023 0.000 0.815 11 A HN 0.151 nan 8.150 nan 0.000 0.443 12 I N -0.597 119.970 120.570 -0.005 0.000 2.252 12 I HA -0.206 3.967 4.170 0.005 0.000 0.245 12 I C 2.572 178.665 176.117 -0.040 0.000 1.102 12 I CA 1.651 62.925 61.300 -0.045 0.000 1.385 12 I CB -0.513 37.390 38.000 -0.162 0.000 1.064 12 I HN 0.238 nan 8.210 nan 0.000 0.414 13 T N -0.295 114.238 114.554 -0.035 0.000 2.708 13 T HA -0.252 4.101 4.350 0.005 0.000 0.266 13 T C 1.839 176.532 174.700 -0.011 0.000 1.037 13 T CA 1.467 63.552 62.100 -0.025 0.000 1.146 13 T CB -0.241 68.614 68.868 -0.023 0.000 0.865 13 T HN 0.212 nan 8.240 nan 0.000 0.435 14 Q N 0.995 120.791 119.800 -0.006 0.000 2.226 14 Q HA -0.011 4.332 4.340 0.005 0.000 0.204 14 Q C 2.306 178.313 176.000 0.012 0.000 0.975 14 Q CA 1.427 57.228 55.803 -0.004 0.000 0.866 14 Q CB -0.693 28.043 28.738 -0.002 0.000 0.915 14 Q HN 0.396 nan 8.270 nan 0.000 0.440 15 S N -1.334 114.387 115.700 0.034 0.000 2.414 15 S HA 0.090 4.563 4.470 0.005 0.000 0.227 15 S C 1.595 176.238 174.600 0.071 0.000 1.022 15 S CA 0.415 58.654 58.200 0.066 0.000 0.958 15 S CB -0.053 63.223 63.200 0.127 0.000 0.797 15 S HN 0.469 nan 8.310 nan 0.000 0.493 16 L N 0.865 122.120 121.223 0.052 0.000 2.072 16 L HA 0.022 4.365 4.340 0.005 0.000 0.205 16 L C 2.736 179.625 176.870 0.032 0.000 1.079 16 L CA 1.208 56.078 54.840 0.051 0.000 0.752 16 L CB -0.474 41.603 42.059 0.029 0.000 0.906 16 L HN 0.270 nan 8.230 nan 0.000 0.436 17 R N 0.453 120.955 120.500 0.003 0.000 2.096 17 R HA -0.226 4.117 4.340 0.005 0.000 0.240 17 R C 2.326 178.618 176.300 -0.013 0.000 1.139 17 R CA 1.689 57.774 56.100 -0.026 0.000 0.952 17 R CB -0.286 29.986 30.300 -0.047 0.000 0.854 17 R HN 0.351 nan 8.270 nan 0.000 0.436 18 A N 0.603 123.426 122.820 0.006 0.000 1.883 18 A HA -0.145 4.178 4.320 0.005 0.000 0.217 18 A C 2.382 179.989 177.584 0.037 0.000 1.186 18 A CA 1.858 53.905 52.037 0.016 0.000 0.624 18 A CB -0.920 18.094 19.000 0.023 0.000 0.822 18 A HN 0.567 nan 8.150 nan 0.000 0.444 19 A N -0.711 122.142 122.820 0.054 0.000 1.902 19 A HA 0.002 4.325 4.320 0.005 0.000 0.217 19 A C 2.229 179.873 177.584 0.100 0.000 1.181 19 A CA 1.801 53.884 52.037 0.076 0.000 0.623 19 A CB -0.911 18.141 19.000 0.087 0.000 0.818 19 A HN 0.409 nan 8.150 nan 0.000 0.443 20 V N 0.606 120.572 119.914 0.086 0.000 2.343 20 V HA -0.226 3.897 4.120 0.005 0.000 0.247 20 V C 2.126 178.286 176.094 0.110 0.000 1.051 20 V CA 2.257 64.624 62.300 0.112 0.000 1.036 20 V CB -0.759 31.097 31.823 0.055 0.000 0.654 20 V HN 0.501 nan 8.190 nan 0.000 0.451 21 D N -0.261 120.162 120.400 0.037 0.000 2.097 21 D HA -0.151 4.492 4.640 0.005 0.000 0.197 21 D C 2.260 178.625 176.300 0.109 0.000 0.984 21 D CA 1.187 55.207 54.000 0.034 0.000 0.826 21 D CB -0.313 40.473 40.800 -0.023 0.000 0.973 21 D HN 0.306 nan 8.370 nan 0.000 0.460 22 R N 0.599 121.154 120.500 0.092 0.000 2.096 22 R HA -0.129 4.214 4.340 0.005 0.000 0.240 22 R C 1.285 177.665 176.300 0.133 0.000 1.139 22 R CA 1.380 57.537 56.100 0.096 0.000 0.952 22 R CB 0.035 30.381 30.300 0.077 0.000 0.854 22 R HN 0.065 nan 8.270 nan 0.000 0.436 23 N N -0.353 118.454 118.700 0.177 0.000 2.467 23 N HA -0.082 4.662 4.740 0.005 0.000 0.184 23 N C 0.996 176.627 175.510 0.201 0.000 1.106 23 N CA 0.334 53.522 53.050 0.231 0.000 0.892 23 N CB -0.117 38.566 38.487 0.327 0.000 0.969 23 N HN 0.168 nan 8.380 nan 0.000 0.454 24 F N 2.031 121.992 119.950 0.019 0.000 2.171 24 F HA -0.110 4.420 4.527 0.005 0.000 0.300 24 F C 2.099 177.852 175.800 -0.078 0.000 1.090 24 F CA 0.974 58.938 58.000 -0.060 0.000 1.293 24 F CB -0.307 38.666 39.000 -0.046 0.000 1.013 24 F HN 0.032 nan 8.300 nan 0.000 0.486 25 N N 0.356 119.042 118.700 -0.022 0.000 2.120 25 N HA -0.200 4.543 4.740 0.005 0.000 0.188 25 N C 1.489 176.918 175.510 -0.134 0.000 1.024 25 N CA 1.984 54.979 53.050 -0.092 0.000 0.852 25 N CB -0.396 38.099 38.487 0.015 0.000 1.003 25 N HN 0.150 nan 8.380 nan 0.000 0.424 26 D N 0.018 120.390 120.400 -0.047 0.000 2.117 26 D HA -0.178 4.465 4.640 0.005 0.000 0.197 26 D C 1.745 177.948 176.300 -0.161 0.000 0.987 26 D CA 0.757 54.777 54.000 0.034 0.000 0.829 26 D CB -0.457 40.479 40.800 0.227 0.000 0.961 26 D HN 0.491 nan 8.370 nan 0.000 0.460 27 Q N 0.422 119.834 119.800 -0.647 0.000 2.061 27 Q HA -0.145 4.198 4.340 0.005 0.000 0.204 27 Q C 2.087 177.697 176.000 -0.649 0.000 0.984 27 Q CA 1.276 56.289 55.803 -1.316 0.000 0.846 27 Q CB 0.078 27.995 28.738 -1.370 0.000 0.902 27 Q HN 0.109 nan 8.270 nan 0.000 0.421 28 V N 0.857 120.399 119.914 -0.621 0.000 2.343 28 V HA -0.261 3.862 4.120 0.005 0.000 0.247 28 V C 2.359 178.354 176.094 -0.165 0.000 1.051 28 V CA 1.699 63.752 62.300 -0.411 0.000 1.036 28 V CB -1.056 30.502 31.823 -0.442 0.000 0.654 28 V HN 0.518 nan 8.190 nan 0.000 0.451 29 A N -0.461 122.298 122.820 -0.103 0.000 1.908 29 A HA -0.254 4.069 4.320 0.005 0.000 0.218 29 A C 2.113 179.753 177.584 0.093 0.000 1.181 29 A CA 2.070 54.109 52.037 0.004 0.000 0.627 29 A CB -0.723 18.303 19.000 0.043 0.000 0.818 29 A HN 0.521 nan 8.150 nan 0.000 0.445 30 F N 0.122 120.073 119.950 0.002 0.000 2.075 30 F HA -0.162 4.368 4.527 0.005 0.000 0.297 30 F C 1.909 177.780 175.800 0.119 0.000 1.113 30 F CA 1.865 59.976 58.000 0.185 0.000 1.218 30 F CB -0.310 38.843 39.000 0.254 0.000 0.984 30 F HN 0.220 nan 8.300 nan 0.000 0.472 31 L N 0.731 122.106 121.223 0.253 0.000 2.042 31 L HA -0.234 4.109 4.340 0.005 0.000 0.210 31 L C 2.271 179.139 176.870 -0.004 0.000 1.076 31 L CA 1.867 56.780 54.840 0.121 0.000 0.749 31 L CB -1.107 40.982 42.059 0.050 0.000 0.893 31 L HN 0.299 nan 8.230 nan 0.000 0.432 32 Q N -0.671 119.108 119.800 -0.035 0.000 2.084 32 Q HA -0.197 4.146 4.340 0.005 0.000 0.202 32 Q C 1.209 177.120 176.000 -0.149 0.000 0.978 32 Q CA 0.958 56.718 55.803 -0.072 0.000 0.844 32 Q CB -0.160 28.541 28.738 -0.063 0.000 0.898 32 Q HN 0.341 nan 8.270 nan 0.000 0.426 36 Q N 0.034 119.763 119.800 -0.118 0.000 2.364 36 Q HA 0.070 4.413 4.340 0.005 0.000 0.207 36 Q C -0.006 175.794 176.000 -0.333 0.000 0.970 36 Q CA 1.040 56.715 55.803 -0.213 0.000 0.888 36 Q CB 0.056 28.584 28.738 -0.349 0.000 0.951 36 Q HN 0.566 nan 8.270 nan 0.000 0.469 37 F N 1.045 120.860 119.950 -0.224 0.000 2.471 37 F HA 0.118 4.648 4.527 0.005 0.000 0.365 37 F C 0.893 176.562 175.800 -0.219 0.000 1.095 37 F CA -0.311 57.547 58.000 -0.237 0.000 1.174 37 F CB 0.438 39.287 39.000 -0.252 0.000 1.105 37 F HN -0.156 nan 8.300 nan 0.000 0.535 38 R N 2.410 122.787 120.500 -0.205 0.000 3.268 38 R HA 0.123 4.466 4.340 0.005 0.000 0.217 38 R C 0.047 176.241 176.300 -0.176 0.000 1.568 38 R CA -0.063 55.755 56.100 -0.469 0.000 1.322 38 R CB -0.312 29.476 30.300 -0.853 0.000 1.280 38 R HN 0.657 nan 8.270 nan 0.000 0.667 39 S N 2.078 117.757 115.700 -0.036 0.000 3.149 39 S HA 0.082 4.555 4.470 0.005 0.000 0.228 39 S C 0.835 175.444 174.600 0.016 0.000 1.393 39 S CA -0.736 57.461 58.200 -0.004 0.000 1.224 39 S CB -0.374 62.832 63.200 0.010 0.000 1.112 39 S HN 0.343 nan 8.310 nan 0.000 0.502 40 V N -1.049 118.861 119.914 -0.005 0.000 3.376 40 V HA 0.347 4.470 4.120 0.005 0.000 0.303 40 V C 0.865 176.963 176.094 0.008 0.000 1.100 40 V CA -1.176 61.135 62.300 0.018 0.000 1.126 40 V CB 0.074 31.904 31.823 0.012 0.000 1.085 40 V HN 0.671 nan 8.190 nan 0.000 0.480 41 R N 1.168 121.678 120.500 0.016 0.000 2.537 41 R HA 0.344 4.687 4.340 0.005 0.000 0.281 41 R C 1.341 177.641 176.300 -0.001 0.000 0.988 41 R CA 1.196 57.301 56.100 0.008 0.000 1.077 41 R CB -0.288 30.025 30.300 0.021 0.000 0.932 41 R HN 1.700 nan 8.270 nan 0.000 0.409 42 G N 3.307 112.102 108.800 -0.009 0.000 2.199 42 G HA2 -0.279 3.684 3.960 0.005 0.000 0.254 42 G HA3 -0.279 3.684 3.960 0.005 0.000 0.254 42 G C 0.184 175.073 174.900 -0.018 0.000 0.982 42 G CA 0.450 45.543 45.100 -0.012 0.000 0.632 42 G HN 0.712 nan 8.290 nan 0.000 0.529 43 E N -0.228 119.959 120.200 -0.022 0.000 2.995 43 E HA 0.292 4.645 4.350 0.005 0.000 0.203 43 E C 0.715 177.295 176.600 -0.032 0.000 0.980 43 E CA 0.007 56.390 56.400 -0.029 0.000 1.172 43 E CB 0.389 30.065 29.700 -0.040 0.000 1.088 43 E HN 0.510 nan 8.360 nan 0.000 0.463 44 E N 0.542 120.720 120.200 -0.036 0.000 2.447 44 E HA 0.066 4.419 4.350 0.005 0.000 0.195 44 E C 1.857 178.406 176.600 -0.084 0.000 1.028 44 E CA 0.538 56.906 56.400 -0.053 0.000 0.876 44 E CB 0.144 29.820 29.700 -0.041 0.000 0.885 44 E HN 0.243 nan 8.360 nan 0.000 0.500 45 A N 2.113 124.895 122.820 -0.063 0.000 1.908 45 A HA -0.099 4.224 4.320 0.005 0.000 0.218 45 A C -0.241 177.288 177.584 -0.091 0.000 1.181 45 A CA 1.279 53.278 52.037 -0.065 0.000 0.627 45 A CB -1.432 17.546 19.000 -0.036 0.000 0.818 45 A HN 0.167 nan 8.150 nan 0.000 0.445 46 P HA -0.167 nan 4.420 nan 0.000 0.217 46 P C 1.644 178.659 177.300 -0.475 0.000 1.150 46 P CA 1.629 64.667 63.100 -0.104 0.000 0.832 46 P CB -0.018 31.728 31.700 0.076 0.000 0.787 47 Q N -0.135 119.258 119.800 -0.679 0.000 2.084 47 Q HA -0.204 4.139 4.340 0.005 0.000 0.202 47 Q C 2.210 177.954 176.000 -0.428 0.000 0.978 47 Q CA 1.795 56.979 55.803 -1.032 0.000 0.844 47 Q CB -0.957 27.444 28.738 -0.561 0.000 0.898 47 Q HN 0.154 nan 8.270 nan 0.000 0.426 48 Q N 0.268 119.932 119.800 -0.226 0.000 2.119 48 Q HA -0.179 4.164 4.340 0.005 0.000 0.201 48 Q C 1.943 177.908 176.000 -0.059 0.000 0.972 48 Q CA 1.646 57.389 55.803 -0.100 0.000 0.847 48 Q CB -0.261 28.426 28.738 -0.084 0.000 0.903 48 Q HN 0.712 nan 8.270 nan 0.000 0.433 49 E N -0.215 119.947 120.200 -0.063 0.000 2.085 49 E HA -0.218 4.135 4.350 0.005 0.000 0.194 49 E C 1.747 178.360 176.600 0.021 0.000 0.994 49 E CA 1.183 57.577 56.400 -0.011 0.000 0.801 49 E CB -0.225 29.477 29.700 0.003 0.000 0.743 49 E HN 0.403 nan 8.360 nan 0.000 0.453 50 W N 1.049 122.214 121.300 -0.225 0.000 2.379 50 W HA -0.096 4.567 4.660 0.005 0.000 0.307 50 W C 1.953 178.355 176.519 -0.196 0.000 1.200 50 W CA 1.310 58.539 57.345 -0.193 0.000 1.297 50 W CB -0.327 28.962 29.460 -0.284 0.000 1.140 50 W HN 0.037 nan 8.180 nan 0.000 0.507 51 L N 0.683 121.889 121.223 -0.027 0.000 2.042 51 L HA -0.218 4.125 4.340 0.005 0.000 0.210 51 L C 2.751 179.431 176.870 -0.317 0.000 1.076 51 L CA 1.510 56.179 54.840 -0.285 0.000 0.749 51 L CB -1.354 40.642 42.059 -0.105 0.000 0.893 51 L HN 0.120 nan 8.230 nan 0.000 0.432 52 A N -0.463 122.325 122.820 -0.053 0.000 1.908 52 A HA -0.302 4.021 4.320 0.005 0.000 0.218 52 A C 2.225 179.824 177.584 0.026 0.000 1.181 52 A CA 2.066 54.156 52.037 0.088 0.000 0.627 52 A CB -0.547 18.494 19.000 0.068 0.000 0.818 52 A HN 0.410 nan 8.150 nan 0.000 0.445 53 Q N -0.690 119.058 119.800 -0.088 0.000 2.123 53 Q HA -0.135 4.208 4.340 0.005 0.000 0.199 53 Q C 2.158 178.056 176.000 -0.170 0.000 0.966 53 Q CA 1.727 57.470 55.803 -0.099 0.000 0.845 53 Q CB -0.331 28.340 28.738 -0.111 0.000 0.907 53 Q HN 0.628 nan 8.270 nan 0.000 0.439 54 Q N -0.689 118.881 119.800 -0.384 0.000 2.096 54 Q HA -0.135 4.209 4.340 0.005 0.000 0.204 54 Q C 1.905 177.807 176.000 -0.165 0.000 0.982 54 Q CA 1.305 56.862 55.803 -0.411 0.000 0.850 54 Q CB -0.360 27.961 28.738 -0.695 0.000 0.901 54 Q HN 0.413 nan 8.270 nan 0.000 0.422 55 F N 0.661 120.586 119.950 -0.042 0.000 2.146 55 F HA -0.108 4.422 4.527 0.005 0.000 0.298 55 F C 2.476 178.372 175.800 0.162 0.000 1.096 55 F CA 0.818 58.867 58.000 0.080 0.000 1.275 55 F CB -1.142 37.841 39.000 -0.028 0.000 1.008 55 F HN 0.048 nan 8.300 nan 0.000 0.480 56 A N 0.165 123.137 122.820 0.253 0.000 1.917 56 A HA -0.235 4.088 4.320 0.005 0.000 0.219 56 A C 2.000 179.639 177.584 0.091 0.000 1.182 56 A CA 2.204 54.330 52.037 0.148 0.000 0.633 56 A CB -0.984 18.067 19.000 0.085 0.000 0.819 56 A HN 0.302 nan 8.150 nan 0.000 0.448 57 D N -0.589 119.841 120.400 0.050 0.000 2.182 57 D HA -0.122 4.521 4.640 0.005 0.000 0.201 57 D C 1.888 178.195 176.300 0.011 0.000 0.986 57 D CA 1.146 55.153 54.000 0.011 0.000 0.847 57 D CB -0.269 40.514 40.800 -0.027 0.000 0.942 57 D HN 0.504 nan 8.370 nan 0.000 0.467 58 R N -0.818 119.716 120.500 0.058 0.000 2.310 58 R HA 0.257 4.600 4.340 0.005 0.000 0.202 58 R C 1.215 177.425 176.300 -0.150 0.000 0.933 58 R CA 0.523 56.617 56.100 -0.010 0.000 1.054 58 R CB 0.518 30.881 30.300 0.106 0.000 0.985 58 R HN 0.141 nan 8.270 nan 0.000 0.489 59 G N -0.006 108.756 108.800 -0.064 0.000 2.141 59 G HA2 -0.298 3.665 3.960 0.005 0.000 0.242 59 G HA3 -0.298 3.665 3.960 0.005 0.000 0.242 59 G C -0.241 174.582 174.900 -0.129 0.000 0.982 59 G CA -0.381 44.656 45.100 -0.106 0.000 0.662 59 G HN 0.247 nan 8.290 nan 0.000 0.527 60 Y N 1.038 121.353 120.300 0.025 0.000 2.379 60 Y HA 0.432 4.986 4.550 0.005 0.000 0.337 60 Y C 1.346 177.254 175.900 0.014 0.000 1.238 60 Y CA 0.081 58.181 58.100 0.001 0.000 1.405 60 Y CB 0.700 39.135 38.460 -0.042 0.000 1.310 60 Y HN 0.030 nan 8.280 nan 0.000 0.569 61 K N 1.641 122.146 120.400 0.175 0.000 2.368 61 K HA 0.428 4.751 4.320 0.005 0.000 0.282 61 K C -0.698 175.975 176.600 0.122 0.000 1.035 61 K CA -0.558 55.808 56.287 0.131 0.000 0.973 61 K CB 0.642 33.213 32.500 0.120 0.000 0.957 61 K HN 0.470 nan 8.250 nan 0.000 0.474 62 V N 2.417 122.397 119.914 0.110 0.000 2.487 62 V HA 0.353 4.476 4.120 0.005 0.000 0.298 62 V C -0.662 175.500 176.094 0.114 0.000 1.028 62 V CA -0.909 61.444 62.300 0.089 0.000 0.860 62 V CB 1.852 33.746 31.823 0.120 0.000 0.991 62 V HN 0.849 nan 8.190 nan 0.000 0.427 63 D N 3.341 123.821 120.400 0.133 0.000 2.481 63 D HA 0.525 5.168 4.640 0.005 0.000 0.246 63 D C -0.203 176.248 176.300 0.251 0.000 1.109 63 D CA -0.115 54.025 54.000 0.232 0.000 0.845 63 D CB 1.795 42.804 40.800 0.349 0.000 1.160 63 D HN 0.687 nan 8.370 nan 0.000 0.534 64 T N 1.144 115.824 114.554 0.209 0.000 2.797 64 T HA 0.785 5.138 4.350 0.005 0.000 0.279 64 T C -0.191 174.633 174.700 0.205 0.000 0.991 64 T CA -0.794 61.362 62.100 0.093 0.000 0.979 64 T CB 0.576 69.466 68.868 0.038 0.000 0.943 64 T HN 0.316 nan 8.240 nan 0.000 0.444 65 F N -0.628 119.340 119.950 0.030 0.000 2.713 65 F HA 0.789 5.319 4.527 0.005 0.000 0.311 65 F C -0.400 175.408 175.800 0.013 0.000 1.141 65 F CA -1.296 56.718 58.000 0.023 0.000 0.939 65 F CB 0.876 39.894 39.000 0.029 0.000 1.325 65 F HN 0.730 nan 8.300 nan 0.000 0.453 66 S N 1.172 116.992 115.700 0.199 0.000 2.722 66 S HA 0.538 5.011 4.470 0.005 0.000 0.292 66 S C 0.651 175.351 174.600 0.167 0.000 1.135 66 S CA -0.874 57.377 58.200 0.086 0.000 1.003 66 S CB 1.411 64.648 63.200 0.061 0.000 1.067 66 S HN 0.878 nan 8.310 nan 0.000 0.546 67 L N 0.623 121.891 121.223 0.075 0.000 2.127 67 L HA -0.107 4.236 4.340 0.005 0.000 0.211 67 L C 2.961 179.876 176.870 0.074 0.000 1.089 67 L CA 1.648 56.532 54.840 0.074 0.000 0.757 67 L CB -1.061 41.010 42.059 0.019 0.000 0.899 67 L HN 0.931 nan 8.230 nan 0.000 0.434 68 A N -0.384 122.473 122.820 0.063 0.000 1.969 68 A HA -0.187 4.136 4.320 0.005 0.000 0.218 68 A C 1.874 179.493 177.584 0.058 0.000 1.169 68 A CA 1.539 53.607 52.037 0.051 0.000 0.635 68 A CB -0.369 18.655 19.000 0.039 0.000 0.810 68 A HN 0.332 nan 8.150 nan 0.000 0.445 69 D N -0.222 120.233 120.400 0.090 0.000 2.218 69 D HA -0.115 4.528 4.640 0.005 0.000 0.204 69 D C 1.806 178.124 176.300 0.029 0.000 0.976 69 D CA 1.839 55.886 54.000 0.078 0.000 0.853 69 D CB -0.150 40.735 40.800 0.141 0.000 0.939 69 D HN 0.506 nan 8.370 nan 0.000 0.481 70 V N -2.018 117.923 119.914 0.044 0.000 3.542 70 V HA 0.165 4.288 4.120 0.005 0.000 0.296 70 V C -0.002 176.101 176.094 0.015 0.000 1.364 70 V CA -0.122 62.172 62.300 -0.009 0.000 1.118 70 V CB -0.174 31.636 31.823 -0.022 0.000 0.972 70 V HN -0.104 nan 8.190 nan 0.000 0.430 71 D N -0.074 120.343 120.400 0.028 0.000 2.812 71 D HA -0.250 4.393 4.640 0.005 0.000 0.237 71 D C 0.582 176.907 176.300 0.041 0.000 1.162 71 D CA 0.877 54.895 54.000 0.030 0.000 0.740 71 D CB -1.186 39.626 40.800 0.021 0.000 1.000 71 D HN 0.540 nan 8.370 nan 0.000 0.416 72 I N 1.116 121.710 120.570 0.041 0.000 2.185 72 I HA -0.256 3.917 4.170 0.005 0.000 0.246 72 I C 2.215 178.367 176.117 0.058 0.000 1.088 72 I CA 2.527 63.850 61.300 0.039 0.000 1.347 72 I CB -0.457 37.553 38.000 0.017 0.000 1.041 72 I HN 0.406 nan 8.210 nan 0.000 0.415 73 A N -0.607 122.243 122.820 0.051 0.000 2.216 73 A HA -0.091 4.232 4.320 0.005 0.000 0.214 73 A C 2.285 179.909 177.584 0.065 0.000 1.160 73 A CA 1.302 53.373 52.037 0.057 0.000 0.725 73 A CB -1.090 17.938 19.000 0.046 0.000 0.784 73 A HN 0.643 nan 8.150 nan 0.000 0.472 74 S N -1.146 114.595 115.700 0.068 0.000 2.562 74 S HA -0.012 4.461 4.470 0.005 0.000 0.221 74 S C 0.702 175.342 174.600 0.068 0.000 0.975 74 S CA -0.060 58.172 58.200 0.054 0.000 0.918 74 S CB -0.392 62.830 63.200 0.037 0.000 0.772 74 S HN 0.619 nan 8.310 nan 0.000 0.531 75 H N 2.089 121.171 119.070 0.021 0.000 2.458 75 H HA 0.372 4.931 4.556 0.005 0.000 0.330 75 H C -2.321 173.025 175.328 0.029 0.000 1.111 75 H CA -1.824 54.242 56.048 0.030 0.000 1.245 75 H CB 1.999 31.788 29.762 0.044 0.000 1.456 75 H HN -0.026 nan 8.280 nan 0.000 0.488 76 P HA -0.071 nan 4.420 nan 0.000 0.222 76 P C 0.785 178.209 177.300 0.207 0.000 1.147 76 P CA 0.894 64.055 63.100 0.101 0.000 0.790 76 P CB 0.499 32.197 31.700 -0.004 0.000 0.780 77 K N -0.851 119.815 120.400 0.442 0.000 2.404 77 K HA 0.250 4.573 4.320 0.005 0.000 0.194 77 K C 0.865 177.572 176.600 0.179 0.000 1.023 77 K CA -0.124 56.327 56.287 0.272 0.000 1.094 77 K CB -0.248 32.427 32.500 0.292 0.000 0.841 77 K HN 0.049 nan 8.250 nan 0.000 0.523 78 A N 1.522 124.429 122.820 0.146 0.000 2.498 78 A HA 0.447 4.770 4.320 0.005 0.000 0.239 78 A C 0.133 177.758 177.584 0.068 0.000 1.068 78 A CA -0.021 52.053 52.037 0.062 0.000 0.766 78 A CB 0.214 19.252 19.000 0.062 0.000 1.003 78 A HN 0.265 nan 8.150 nan 0.000 0.497 79 A N 3.746 126.593 122.820 0.045 0.000 2.312 79 A HA 0.787 5.110 4.320 0.005 0.000 0.328 79 A C -2.175 175.432 177.584 0.039 0.000 1.158 79 A CA -1.743 50.321 52.037 0.045 0.000 0.821 79 A CB 0.106 19.123 19.000 0.028 0.000 1.170 79 A HN 0.695 nan 8.150 nan 0.000 0.490 83 T N -0.517 114.060 114.554 0.039 0.000 3.086 83 T HA 0.354 4.707 4.350 0.005 0.000 0.250 83 T C 0.734 175.445 174.700 0.018 0.000 1.074 83 T CA -0.145 61.969 62.100 0.023 0.000 0.988 83 T CB 0.002 68.879 68.868 0.015 0.000 0.988 83 T HN 0.220 nan 8.240 nan 0.000 0.530 84 I N 2.986 123.568 120.570 0.020 0.000 2.342 84 I HA 0.339 4.512 4.170 0.005 0.000 0.291 84 I C 0.044 176.166 176.117 0.009 0.000 1.010 84 I CA -1.123 60.183 61.300 0.011 0.000 1.308 84 I CB 0.868 38.872 38.000 0.007 0.000 1.400 84 I HN 0.174 nan 8.210 nan 0.000 0.488 85 D N 9.742 130.145 120.400 0.006 0.000 2.358 85 D HA 0.146 4.789 4.640 0.005 0.000 0.258 85 D C -1.428 174.875 176.300 0.005 0.000 1.223 85 D CA -1.770 52.234 54.000 0.007 0.000 0.886 85 D CB 1.481 42.285 40.800 0.006 0.000 1.120 85 D HN 0.254 nan 8.370 nan 0.000 0.482 86 P HA -0.095 nan 4.420 nan 0.000 0.222 86 P C 0.923 178.231 177.300 0.013 0.000 1.147 86 P CA 0.680 63.785 63.100 0.008 0.000 0.790 86 P CB 0.128 31.837 31.700 0.015 0.000 0.780 87 A N 0.184 123.013 122.820 0.015 0.000 2.067 87 A HA 0.046 4.369 4.320 0.005 0.000 0.219 87 A C 2.329 179.920 177.584 0.011 0.000 1.158 87 A CA 1.630 53.678 52.037 0.019 0.000 0.661 87 A CB -1.472 17.539 19.000 0.018 0.000 0.801 87 A HN 0.329 nan 8.150 nan 0.000 0.452 88 G N -1.506 107.295 108.800 0.002 0.000 3.088 88 G HA2 0.310 4.273 3.960 0.005 0.000 0.217 88 G HA3 0.310 4.273 3.960 0.005 0.000 0.217 88 G C 0.715 175.604 174.900 -0.018 0.000 1.159 88 G CA 0.756 45.853 45.100 -0.006 0.000 0.760 88 G HN 0.442 nan 8.290 nan 0.000 0.550 92 V N 0.919 120.663 119.914 -0.283 0.000 2.577 92 V HA 0.670 4.793 4.120 0.005 0.000 0.303 92 V C -0.736 175.278 176.094 -0.132 0.000 1.042 92 V CA -0.720 61.505 62.300 -0.125 0.000 0.872 92 V CB 2.186 34.038 31.823 0.049 0.000 0.998 92 V HN 0.538 nan 8.190 nan 0.000 0.423 93 V N 4.036 123.862 119.914 -0.147 0.000 2.443 93 V HA 0.766 4.890 4.120 0.005 0.000 0.293 93 V C 0.266 176.146 176.094 -0.357 0.000 1.021 93 V CA -0.525 61.584 62.300 -0.318 0.000 0.848 93 V CB 1.778 33.298 31.823 -0.504 0.000 0.998 93 V HN 0.979 nan 8.190 nan 0.000 0.424 94 A N 3.528 125.968 122.820 -0.632 0.000 2.301 94 A HA 0.816 5.140 4.320 0.005 0.000 0.312 94 A C 0.127 177.515 177.584 -0.327 0.000 1.182 94 A CA -0.348 51.305 52.037 -0.640 0.000 0.826 94 A CB 0.807 18.876 19.000 -1.551 0.000 1.134 94 A HN 0.693 nan 8.150 nan 0.000 0.501 95 T N 2.104 116.661 114.554 0.005 0.000 2.815 95 T HA 0.556 4.909 4.350 0.005 0.000 0.289 95 T C -0.080 174.755 174.700 0.224 0.000 1.000 95 T CA 0.035 62.227 62.100 0.154 0.000 0.958 95 T CB 1.322 70.365 68.868 0.293 0.000 0.944 95 T HN 0.984 nan 8.240 nan 0.000 0.442 96 A N 3.830 126.775 122.820 0.208 0.000 2.391 96 A HA 0.461 4.784 4.320 0.005 0.000 0.316 96 A C 0.219 177.813 177.584 0.018 0.000 1.381 96 A CA -0.638 51.463 52.037 0.106 0.000 0.998 96 A CB 0.006 19.072 19.000 0.109 0.000 1.147 96 A HN 0.720 nan 8.150 nan 0.000 0.545 97 D N 0.989 121.402 120.400 0.022 0.000 2.344 97 D HA 0.441 5.084 4.640 0.005 0.000 0.244 97 D C -0.038 176.259 176.300 -0.004 0.000 1.134 97 D CA 0.733 54.740 54.000 0.011 0.000 0.930 97 D CB 1.566 42.386 40.800 0.035 0.000 1.175 97 D HN 0.461 nan 8.370 nan 0.000 0.437 98 S N -0.105 115.592 115.700 -0.006 0.000 2.537 98 S HA 0.134 4.607 4.470 0.005 0.000 0.271 98 S C -0.472 174.124 174.600 -0.006 0.000 1.148 98 S CA -0.766 57.428 58.200 -0.009 0.000 0.868 98 S CB 1.334 64.525 63.200 -0.015 0.000 1.115 98 S HN 0.454 nan 8.310 nan 0.000 0.461 99 D N 2.226 122.622 120.400 -0.008 0.000 2.328 99 D HA 0.185 4.828 4.640 0.005 0.000 0.221 99 D C 0.907 177.199 176.300 -0.014 0.000 1.072 99 D CA -0.069 53.926 54.000 -0.008 0.000 0.850 99 D CB -0.411 40.385 40.800 -0.006 0.000 0.922 99 D HN 0.561 nan 8.370 nan 0.000 0.516 100 G N -0.271 108.518 108.800 -0.019 0.000 2.636 100 G HA2 0.344 4.307 3.960 0.005 0.000 0.246 100 G HA3 0.344 4.307 3.960 0.005 0.000 0.246 100 G C 0.891 175.769 174.900 -0.038 0.000 1.216 100 G CA 0.113 45.196 45.100 -0.027 0.000 0.854 100 G HN 0.343 nan 8.290 nan 0.000 0.572 101 K N 0.269 120.640 120.400 -0.049 0.000 2.404 101 K HA 0.445 4.768 4.320 0.005 0.000 0.194 101 K C 1.272 177.815 176.600 -0.095 0.000 1.023 101 K CA 0.676 56.926 56.287 -0.061 0.000 1.094 101 K CB -0.052 32.415 32.500 -0.055 0.000 0.841 101 K HN 0.947 nan 8.250 nan 0.000 0.523 102 G N 0.305 109.040 108.800 -0.109 0.000 2.570 102 G HA2 0.382 4.346 3.960 0.005 0.000 0.276 102 G HA3 0.382 4.346 3.960 0.005 0.000 0.276 102 G C -0.328 174.439 174.900 -0.222 0.000 1.346 102 G CA -0.720 44.274 45.100 -0.176 0.000 1.034 102 G HN 0.505 nan 8.290 nan 0.000 0.512 103 R N 0.044 120.308 120.500 -0.394 0.000 2.265 103 R HA 0.352 4.695 4.340 0.005 0.000 0.314 103 R C 0.600 176.803 176.300 -0.161 0.000 1.053 103 R CA -0.172 55.651 56.100 -0.462 0.000 0.931 103 R CB 1.153 30.713 30.300 -1.233 0.000 1.024 103 R HN 0.619 nan 8.270 nan 0.000 0.457 104 S N 2.767 118.489 115.700 0.037 0.000 2.579 104 S HA 0.307 4.780 4.470 0.005 0.000 0.275 104 S C -0.229 174.579 174.600 0.347 0.000 1.345 104 S CA -0.727 57.557 58.200 0.140 0.000 1.031 104 S CB 0.930 64.195 63.200 0.109 0.000 0.892 104 S HN 0.387 nan 8.310 nan 0.000 0.529 105 L N 1.569 122.947 121.223 0.259 0.000 2.431 105 L HA 0.635 4.978 4.340 0.005 0.000 0.266 105 L C -1.227 175.737 176.870 0.156 0.000 0.978 105 L CA -0.730 54.265 54.840 0.258 0.000 0.822 105 L CB 1.715 43.938 42.059 0.273 0.000 1.310 105 L HN 0.852 nan 8.230 nan 0.000 0.409 106 I N 5.364 126.015 120.570 0.135 0.000 2.336 106 I HA 0.364 4.537 4.170 0.005 0.000 0.292 106 I C -0.782 175.327 176.117 -0.012 0.000 0.991 106 I CA -0.418 60.931 61.300 0.081 0.000 1.227 106 I CB 1.263 39.305 38.000 0.070 0.000 1.366 106 I HN 0.420 nan 8.210 nan 0.000 0.466 107 L N 6.985 128.204 121.223 -0.008 0.000 2.298 107 L HA 0.476 4.819 4.340 0.005 0.000 0.284 107 L C -0.291 176.558 176.870 -0.034 0.000 1.013 107 L CA -0.305 54.522 54.840 -0.021 0.000 0.824 107 L CB 1.285 43.358 42.059 0.024 0.000 1.221 107 L HN 0.561 nan 8.230 nan 0.000 0.418 108 Q N 2.359 122.128 119.800 -0.051 0.000 2.372 108 Q HA 0.733 5.076 4.340 0.005 0.000 0.273 108 Q C -1.218 174.800 176.000 0.030 0.000 1.078 108 Q CA -0.549 55.247 55.803 -0.012 0.000 0.806 108 Q CB 2.879 31.595 28.738 -0.037 0.000 1.332 108 Q HN 0.763 nan 8.270 nan 0.000 0.435 109 G N 1.483 110.324 108.800 0.067 0.000 2.660 109 G HA2 0.515 4.478 3.960 0.005 0.000 0.294 109 G HA3 0.515 4.478 3.960 0.005 0.000 0.294 109 G C -1.575 173.385 174.900 0.100 0.000 1.369 109 G CA -0.697 44.441 45.100 0.064 0.000 0.912 109 G HN 0.814 nan 8.290 nan 0.000 0.479 110 H N -0.927 118.195 119.070 0.087 0.000 2.472 110 H HA 0.585 5.144 4.556 0.006 0.000 0.335 110 H C 0.589 175.963 175.328 0.077 0.000 1.136 110 H CA -0.864 55.230 56.048 0.077 0.000 1.264 110 H CB 1.575 31.388 29.762 0.085 0.000 1.486 110 H HN 0.445 nan 8.280 nan 0.000 0.517 111 I N -1.658 119.001 120.570 0.148 0.000 4.154 111 I HA 0.158 4.331 4.170 0.005 0.000 0.334 111 I C -0.214 175.980 176.117 0.128 0.000 1.371 111 I CA -0.663 60.688 61.300 0.086 0.000 1.110 111 I CB -0.271 37.755 38.000 0.044 0.000 1.085 111 I HN 0.627 nan 8.210 nan 0.000 0.398 112 D N 2.950 123.468 120.400 0.197 0.000 2.414 112 D HA 0.268 4.911 4.640 0.005 0.000 0.242 112 D C 0.293 176.733 176.300 0.233 0.000 1.129 112 D CA 0.034 54.130 54.000 0.159 0.000 0.885 112 D CB 2.202 43.055 40.800 0.088 0.000 1.198 112 D HN 0.203 nan 8.370 nan 0.000 0.437 113 V N -1.013 118.992 119.914 0.152 0.000 2.914 113 V HA 0.614 4.737 4.120 0.005 0.000 0.314 113 V C 0.393 176.537 176.094 0.085 0.000 1.084 113 V CA -1.120 61.272 62.300 0.154 0.000 0.963 113 V CB 1.268 33.196 31.823 0.174 0.000 1.025 113 V HN 0.615 nan 8.190 nan 0.000 0.432 114 V N -0.042 119.879 119.914 0.012 0.000 3.003 114 V HA 0.610 4.733 4.120 0.005 0.000 0.305 114 V C -2.237 173.877 176.094 0.033 0.000 1.078 114 V CA -1.760 60.506 62.300 -0.057 0.000 1.083 114 V CB 0.143 31.773 31.823 -0.321 0.000 1.039 114 V HN 0.882 nan 8.190 nan 0.000 0.481 115 P HA 0.071 nan 4.420 nan 0.000 0.267 115 P C 0.790 178.175 177.300 0.141 0.000 1.200 115 P CA 0.137 63.292 63.100 0.093 0.000 0.772 115 P CB 0.391 32.126 31.700 0.058 0.000 0.855 116 E N 2.634 122.955 120.200 0.202 0.000 2.204 116 E HA -0.061 4.292 4.350 0.005 0.000 0.194 116 E C 1.020 177.889 176.600 0.448 0.000 0.989 116 E CA 1.152 57.711 56.400 0.265 0.000 0.824 116 E CB -0.832 28.852 29.700 -0.027 0.000 0.756 116 E HN 0.572 nan 8.360 nan 0.000 0.477 117 G N 1.650 110.621 108.800 0.285 0.000 2.693 117 G HA2 -0.231 3.732 3.960 0.005 0.000 0.226 117 G HA3 -0.231 3.732 3.960 0.005 0.000 0.226 117 G C -2.484 172.663 174.900 0.412 0.000 1.354 117 G CA -0.355 44.931 45.100 0.310 0.000 0.873 117 G HN 0.229 nan 8.290 nan 0.000 0.562 118 P HA 0.194 nan 4.420 nan 0.000 0.255 118 P C 1.411 178.891 177.300 0.299 0.000 1.173 118 P CA 0.596 63.874 63.100 0.297 0.000 0.780 118 P CB 0.477 32.329 31.700 0.253 0.000 0.758 119 V N 1.881 121.904 119.914 0.181 0.000 2.490 119 V HA -0.228 3.895 4.120 0.005 0.000 0.250 119 V C 1.575 177.728 176.094 0.098 0.000 1.061 119 V CA 2.034 64.408 62.300 0.124 0.000 1.064 119 V CB -1.099 30.734 31.823 0.017 0.000 0.670 119 V HN 0.454 nan 8.190 nan 0.000 0.461 120 D N 0.798 121.219 120.400 0.034 0.000 2.309 120 D HA -0.170 4.473 4.640 0.005 0.000 0.212 120 D C 1.860 178.098 176.300 -0.103 0.000 0.968 120 D CA 1.242 55.228 54.000 -0.023 0.000 0.882 120 D CB -0.236 40.547 40.800 -0.029 0.000 0.918 120 D HN 0.547 nan 8.370 nan 0.000 0.503 121 L N -1.307 119.780 121.223 -0.228 0.000 2.567 121 L HA 0.184 4.527 4.340 0.005 0.000 0.225 121 L C 0.311 176.794 176.870 -0.645 0.000 1.119 121 L CA -0.456 54.015 54.840 -0.615 0.000 0.871 121 L CB -0.096 41.203 42.059 -1.266 0.000 1.036 121 L HN -0.096 nan 8.230 nan 0.000 0.459 122 W N 0.231 121.286 121.300 -0.408 0.000 2.272 122 W HA 0.112 4.774 4.660 0.005 0.000 0.318 122 W C 1.753 178.176 176.519 -0.161 0.000 1.255 122 W CA -0.099 57.120 57.345 -0.210 0.000 1.200 122 W CB 0.924 30.327 29.460 -0.095 0.000 1.170 122 W HN -0.045 nan 8.180 nan 0.000 0.549 123 S N -0.361 115.375 115.700 0.061 0.000 2.478 123 S HA 0.045 4.518 4.470 0.005 0.000 0.222 123 S C -0.001 174.634 174.600 0.058 0.000 1.008 123 S CA 0.331 58.542 58.200 0.017 0.000 0.928 123 S CB 0.087 63.265 63.200 -0.036 0.000 0.781 123 S HN 0.436 nan 8.310 nan 0.000 0.518 124 D N 2.044 122.520 120.400 0.127 0.000 2.575 124 D HA 0.483 5.126 4.640 0.005 0.000 0.236 124 D C -3.130 173.236 176.300 0.110 0.000 1.075 124 D CA -1.835 52.222 54.000 0.095 0.000 0.860 124 D CB 1.921 42.767 40.800 0.078 0.000 1.475 124 D HN 0.028 nan 8.370 nan 0.000 0.474 125 P HA 0.121 nan 4.420 nan 0.000 0.268 125 P C -1.774 175.310 177.300 -0.361 0.000 1.205 125 P CA -0.976 62.037 63.100 -0.145 0.000 0.771 125 P CB 0.333 31.969 31.700 -0.108 0.000 0.858 126 P HA -0.115 nan 4.420 nan 0.000 0.223 126 P C 0.157 176.791 177.300 -1.109 0.000 1.151 126 P CA 1.662 63.861 63.100 -1.501 0.000 0.787 126 P CB -0.026 30.240 31.700 -2.390 0.000 0.788 127 Y N -1.031 119.064 120.300 -0.343 0.000 2.612 127 Y HA 0.261 4.814 4.550 0.005 0.000 0.250 127 Y C 2.255 178.044 175.900 -0.184 0.000 1.175 127 Y CA -0.433 57.529 58.100 -0.231 0.000 1.205 127 Y CB -0.137 38.193 38.460 -0.217 0.000 1.201 127 Y HN -0.013 nan 8.280 nan 0.000 0.532 128 E N 1.381 121.529 120.200 -0.087 0.000 2.170 128 E HA 0.128 4.481 4.350 0.005 0.000 0.191 128 E C 1.255 177.818 176.600 -0.061 0.000 0.981 128 E CA 0.934 57.292 56.400 -0.069 0.000 0.830 128 E CB 0.019 29.681 29.700 -0.063 0.000 0.775 128 E HN 0.222 nan 8.360 nan 0.000 0.470 129 A N 1.211 123.996 122.820 -0.058 0.000 2.914 129 A HA -0.213 4.110 4.320 0.005 0.000 0.280 129 A C 0.227 177.807 177.584 -0.006 0.000 1.447 129 A CA 1.072 53.092 52.037 -0.028 0.000 0.759 129 A CB -2.312 16.664 19.000 -0.040 0.000 1.034 129 A HN 0.253 nan 8.150 nan 0.000 0.529 130 K N 0.100 120.503 120.400 0.005 0.000 2.484 130 K HA 0.381 4.704 4.320 0.005 0.000 0.280 130 K C -0.142 176.489 176.600 0.050 0.000 1.013 130 K CA 0.687 56.987 56.287 0.022 0.000 1.029 130 K CB 0.431 32.946 32.500 0.026 0.000 0.902 130 K HN 0.622 nan 8.250 nan 0.000 0.481 131 V N 6.416 126.359 119.914 0.048 0.000 2.394 131 V HA 0.500 4.624 4.120 0.005 0.000 0.282 131 V C -0.064 176.081 176.094 0.085 0.000 1.031 131 V CA -0.529 61.815 62.300 0.073 0.000 0.881 131 V CB 1.116 32.968 31.823 0.048 0.000 0.982 131 V HN 0.783 nan 8.190 nan 0.000 0.451 132 R N 3.588 124.167 120.500 0.131 0.000 2.523 132 R HA 0.251 4.595 4.340 0.005 0.000 0.278 132 R C -1.105 175.316 176.300 0.202 0.000 1.150 132 R CA -0.442 55.737 56.100 0.131 0.000 0.987 132 R CB 1.235 31.596 30.300 0.102 0.000 1.232 132 R HN 0.815 nan 8.270 nan 0.000 0.424 133 D N 3.254 123.753 120.400 0.164 0.000 2.708 133 D HA -0.189 4.454 4.640 0.005 0.000 0.236 133 D C 0.680 177.128 176.300 0.246 0.000 1.146 133 D CA 1.985 56.105 54.000 0.201 0.000 0.662 133 D CB -0.902 40.034 40.800 0.226 0.000 1.059 133 D HN 1.102 nan 8.370 nan 0.000 0.428 134 G N -1.889 106.994 108.800 0.138 0.000 2.162 134 G HA2 -0.317 3.646 3.960 0.005 0.000 0.260 134 G HA3 -0.317 3.646 3.960 0.005 0.000 0.260 134 G C 0.139 174.976 174.900 -0.104 0.000 0.976 134 G CA 0.662 45.767 45.100 0.008 0.000 0.655 134 G HN 0.376 nan 8.290 nan 0.000 0.533 138 G N 2.847 111.746 108.800 0.165 0.000 2.442 138 G HA2 0.564 4.527 3.960 0.005 0.000 0.296 138 G HA3 0.564 4.527 3.960 0.005 0.000 0.296 138 G C -1.919 173.020 174.900 0.065 0.000 1.564 138 G CA -1.188 43.920 45.100 0.013 0.000 0.828 138 G HN 0.606 nan 8.290 nan 0.000 0.571 139 R N 0.358 120.733 120.500 -0.207 0.000 2.449 139 R HA 0.519 4.862 4.340 0.005 0.000 0.296 139 R C 1.473 177.796 176.300 0.038 0.000 1.047 139 R CA 1.606 57.682 56.100 -0.040 0.000 1.018 139 R CB 0.375 30.487 30.300 -0.313 0.000 0.962 139 R HN 2.293 nan 8.270 nan 0.000 0.428 140 G N 2.571 111.442 108.800 0.118 0.000 2.225 140 G HA2 -0.381 3.582 3.960 0.005 0.000 0.254 140 G HA3 -0.381 3.582 3.960 0.005 0.000 0.254 140 G C 1.002 175.954 174.900 0.087 0.000 0.988 140 G CA 0.568 45.735 45.100 0.112 0.000 0.625 140 G HN 0.919 nan 8.290 nan 0.000 0.527 141 A N -0.251 122.622 122.820 0.087 0.000 1.908 141 A HA -0.048 4.275 4.320 0.005 0.000 0.218 141 A C 2.164 179.798 177.584 0.083 0.000 1.181 141 A CA 2.534 54.621 52.037 0.083 0.000 0.627 141 A CB -0.331 18.728 19.000 0.097 0.000 0.818 141 A HN 0.636 nan 8.150 nan 0.000 0.445 142 Q N -1.293 118.560 119.800 0.089 0.000 2.226 142 Q HA 0.006 4.349 4.340 0.005 0.000 0.199 142 Q C -0.074 175.964 176.000 0.062 0.000 0.945 142 Q CA 0.919 56.763 55.803 0.068 0.000 0.861 142 Q CB 0.197 28.968 28.738 0.055 0.000 0.953 142 Q HN 0.622 nan 8.270 nan 0.000 0.490 146 G N 1.281 110.123 108.800 0.069 0.000 2.459 146 G HA2 -0.240 3.724 3.960 0.005 0.000 0.217 146 G HA3 -0.240 3.724 3.960 0.005 0.000 0.217 146 G C 1.421 176.376 174.900 0.091 0.000 1.183 146 G CA 1.558 46.706 45.100 0.081 0.000 0.776 146 G HN 0.348 nan 8.290 nan 0.000 0.552 147 G N 0.391 109.231 108.800 0.067 0.000 2.476 147 G HA2 -0.202 3.761 3.960 0.005 0.000 0.218 147 G HA3 -0.202 3.761 3.960 0.005 0.000 0.218 147 G C 1.819 176.776 174.900 0.094 0.000 1.164 147 G CA 1.421 46.563 45.100 0.069 0.000 0.768 147 G HN 0.353 nan 8.290 nan 0.000 0.560 148 V N 1.857 121.827 119.914 0.093 0.000 2.332 148 V HA -0.241 3.882 4.120 0.005 0.000 0.248 148 V C 3.283 179.502 176.094 0.209 0.000 1.055 148 V CA 2.502 64.889 62.300 0.145 0.000 1.038 148 V CB -0.739 31.175 31.823 0.152 0.000 0.651 148 V HN 0.654 nan 8.190 nan 0.000 0.450 149 S N 0.705 116.541 115.700 0.226 0.000 2.382 149 S HA 0.001 4.474 4.470 0.005 0.000 0.228 149 S C 1.339 176.058 174.600 0.198 0.000 1.027 149 S CA 0.748 59.087 58.200 0.232 0.000 0.991 149 S CB -0.473 62.826 63.200 0.166 0.000 0.823 149 S HN 0.682 nan 8.310 nan 0.000 0.469 153 F N 2.094 122.010 119.950 -0.057 0.000 2.512 153 F HA 0.187 4.717 4.527 0.005 0.000 0.296 153 F C 2.467 178.293 175.800 0.043 0.000 1.110 153 F CA 1.257 59.237 58.000 -0.034 0.000 1.446 153 F CB -0.189 38.781 39.000 -0.050 0.000 1.092 153 F HN 0.049 nan 8.300 nan 0.000 0.554 154 A N 0.288 123.231 122.820 0.205 0.000 1.908 154 A HA -0.162 4.161 4.320 0.005 0.000 0.218 154 A C 2.197 179.855 177.584 0.123 0.000 1.181 154 A CA 1.574 53.709 52.037 0.164 0.000 0.627 154 A CB -0.973 18.127 19.000 0.168 0.000 0.818 154 A HN 0.386 nan 8.150 nan 0.000 0.445 155 L N -0.738 120.547 121.223 0.104 0.000 2.109 155 L HA -0.123 4.220 4.340 0.005 0.000 0.207 155 L C 1.917 178.815 176.870 0.047 0.000 1.086 155 L CA 1.067 55.966 54.840 0.099 0.000 0.760 155 L CB -0.634 41.521 42.059 0.159 0.000 0.910 155 L HN 0.260 nan 8.230 nan 0.000 0.437 156 D N 0.570 120.947 120.400 -0.037 0.000 2.144 156 D HA -0.158 4.486 4.640 0.005 0.000 0.199 156 D C 2.230 178.530 176.300 0.001 0.000 0.984 156 D CA 1.455 55.395 54.000 -0.101 0.000 0.834 156 D CB -0.005 40.586 40.800 -0.349 0.000 0.955 156 D HN 0.308 nan 8.370 nan 0.000 0.465 157 A N 0.743 123.602 122.820 0.064 0.000 1.873 157 A HA -0.127 4.197 4.320 0.005 0.000 0.215 157 A C 2.375 180.018 177.584 0.099 0.000 1.186 157 A CA 0.840 52.936 52.037 0.098 0.000 0.616 157 A CB -0.740 18.332 19.000 0.121 0.000 0.823 157 A HN 0.175 nan 8.150 nan 0.000 0.442 158 I N -0.848 119.783 120.570 0.102 0.000 2.151 158 I HA -0.318 3.855 4.170 0.005 0.000 0.243 158 I C 2.739 178.938 176.117 0.138 0.000 1.080 158 I CA 1.994 63.375 61.300 0.134 0.000 1.339 158 I CB -0.317 37.747 38.000 0.108 0.000 1.039 158 I HN 0.403 nan 8.210 nan 0.000 0.409 159 R N 0.518 121.059 120.500 0.067 0.000 2.073 159 R HA -0.172 4.171 4.340 0.005 0.000 0.234 159 R C 2.294 178.600 176.300 0.010 0.000 1.134 159 R CA 2.233 58.345 56.100 0.020 0.000 0.952 159 R CB -0.405 29.880 30.300 -0.024 0.000 0.850 159 R HN 0.227 nan 8.270 nan 0.000 0.433 160 T N 0.433 115.000 114.554 0.023 0.000 2.759 160 T HA -0.143 4.210 4.350 0.005 0.000 0.269 160 T C 1.654 176.367 174.700 0.021 0.000 1.042 160 T CA 1.394 63.507 62.100 0.021 0.000 1.140 160 T CB -0.272 68.622 68.868 0.044 0.000 0.864 160 T HN 0.487 nan 8.240 nan 0.000 0.455 161 A N 0.229 123.090 122.820 0.068 0.000 2.168 161 A HA 0.441 4.764 4.320 0.005 0.000 0.215 161 A C 1.896 179.425 177.584 -0.093 0.000 1.152 161 A CA 1.103 53.198 52.037 0.096 0.000 0.716 161 A CB -0.652 18.514 19.000 0.275 0.000 0.794 161 A HN 0.810 nan 8.150 nan 0.000 0.465 162 G N -3.092 105.606 108.800 -0.171 0.000 2.138 162 G HA2 -0.197 3.766 3.960 0.005 0.000 0.193 162 G HA3 -0.197 3.766 3.960 0.005 0.000 0.193 162 G C -0.184 174.381 174.900 -0.560 0.000 0.998 162 G CA 0.183 45.056 45.100 -0.378 0.000 0.668 162 G HN 0.439 nan 8.290 nan 0.000 0.516 163 Y N -0.308 119.984 120.300 -0.013 0.000 2.659 163 Y HA 0.837 5.390 4.550 0.005 0.000 0.333 163 Y C 0.461 176.350 175.900 -0.020 0.000 1.064 163 Y CA -0.480 57.611 58.100 -0.014 0.000 1.141 163 Y CB 1.968 40.424 38.460 -0.007 0.000 1.316 163 Y HN 0.705 nan 8.280 nan 0.000 0.509 164 A N 0.799 123.724 122.820 0.175 0.000 2.572 164 A HA 0.771 5.095 4.320 0.005 0.000 0.295 164 A C -3.138 174.486 177.584 0.067 0.000 1.072 164 A CA -2.048 50.037 52.037 0.079 0.000 0.691 164 A CB 1.406 20.420 19.000 0.024 0.000 1.291 164 A HN 0.372 nan 8.150 nan 0.000 0.404 165 P HA 0.193 nan 4.420 nan 0.000 0.269 165 P C -0.574 176.730 177.300 0.007 0.000 1.209 165 P CA 0.349 63.465 63.100 0.026 0.000 0.776 165 P CB 0.588 32.312 31.700 0.040 0.000 0.876 166 D N 0.692 121.084 120.400 -0.014 0.000 2.722 166 D HA 0.462 5.105 4.640 0.005 0.000 0.239 166 D C -0.551 175.726 176.300 -0.039 0.000 1.249 166 D CA -0.065 53.920 54.000 -0.026 0.000 0.830 166 D CB -0.558 40.220 40.800 -0.037 0.000 1.025 166 D HN 0.391 nan 8.370 nan 0.000 0.486 167 A N -0.237 122.566 122.820 -0.028 0.000 2.567 167 A HA 0.459 4.782 4.320 0.005 0.000 0.291 167 A C -0.650 176.921 177.584 -0.021 0.000 1.048 167 A CA -0.935 51.083 52.037 -0.031 0.000 0.661 167 A CB 0.936 19.907 19.000 -0.049 0.000 1.288 167 A HN 0.119 nan 8.150 nan 0.000 0.424 168 R N 0.462 120.943 120.500 -0.032 0.000 2.570 168 R HA 0.454 4.798 4.340 0.005 0.000 0.277 168 R C -1.201 175.025 176.300 -0.124 0.000 1.039 168 R CA 0.334 56.383 56.100 -0.084 0.000 1.065 168 R CB 0.238 30.481 30.300 -0.094 0.000 0.964 168 R HN 0.549 nan 8.270 nan 0.000 0.428 169 V N 5.038 124.845 119.914 -0.179 0.000 2.638 169 V HA 0.305 4.428 4.120 0.005 0.000 0.306 169 V C -0.737 175.184 176.094 -0.290 0.000 1.052 169 V CA -0.874 61.336 62.300 -0.150 0.000 0.885 169 V CB 1.813 33.644 31.823 0.012 0.000 0.999 169 V HN 0.814 nan 8.190 nan 0.000 0.424 170 H N 2.939 122.005 119.070 -0.007 0.000 2.469 170 H HA 0.639 5.199 4.556 0.005 0.000 0.342 170 H C -0.919 174.286 175.328 -0.205 0.000 1.115 170 H CA -0.568 55.394 56.048 -0.142 0.000 1.204 170 H CB 2.360 32.015 29.762 -0.177 0.000 1.492 170 H HN 0.385 nan 8.280 nan 0.000 0.499 171 V N 4.184 123.935 119.914 -0.272 0.000 2.357 171 V HA 0.210 4.333 4.120 0.005 0.000 0.284 171 V C -0.146 175.742 176.094 -0.343 0.000 1.018 171 V CA -0.703 61.407 62.300 -0.316 0.000 0.841 171 V CB 1.497 33.017 31.823 -0.505 0.000 0.991 171 V HN 0.698 nan 8.190 nan 0.000 0.437 172 Q N 2.703 122.418 119.800 -0.143 0.000 2.333 172 Q HA 0.639 4.982 4.340 0.005 0.000 0.267 172 Q C -0.323 175.688 176.000 0.019 0.000 1.012 172 Q CA -0.618 55.127 55.803 -0.096 0.000 0.824 172 Q CB 2.526 31.234 28.738 -0.049 0.000 1.290 172 Q HN 0.857 nan 8.270 nan 0.000 0.449 173 T N -1.160 113.422 114.554 0.046 0.000 2.812 173 T HA 0.679 5.032 4.350 0.005 0.000 0.282 173 T C -0.174 174.540 174.700 0.025 0.000 0.990 173 T CA -0.736 61.416 62.100 0.087 0.000 0.960 173 T CB 1.035 69.999 68.868 0.159 0.000 0.948 173 T HN 0.424 nan 8.240 nan 0.000 0.438 174 V N 0.595 120.539 119.914 0.050 0.000 3.001 174 V HA 0.949 5.072 4.120 0.005 0.000 0.314 174 V C 0.292 176.413 176.094 0.045 0.000 1.099 174 V CA -0.709 61.602 62.300 0.019 0.000 0.989 174 V CB 1.439 33.288 31.823 0.043 0.000 1.040 174 V HN 1.192 nan 8.190 nan 0.000 0.434 175 T N -1.124 113.426 114.554 -0.006 0.000 2.884 175 T HA 0.577 4.931 4.350 0.005 0.000 0.277 175 T C 0.343 175.035 174.700 -0.014 0.000 0.976 175 T CA 0.454 62.554 62.100 -0.000 0.000 0.956 175 T CB 1.114 69.960 68.868 -0.036 0.000 1.113 175 T HN 1.194 nan 8.240 nan 0.000 0.554 176 E N -0.958 119.216 120.200 -0.042 0.000 3.673 176 E HA -0.209 4.144 4.350 0.005 0.000 0.309 176 E C 1.050 177.581 176.600 -0.116 0.000 0.819 176 E CA 1.099 57.439 56.400 -0.100 0.000 1.111 176 E CB -1.170 28.466 29.700 -0.107 0.000 1.561 176 E HN 0.872 nan 8.360 nan 0.000 0.450 177 E N 0.936 121.079 120.200 -0.095 0.000 2.110 177 E HA -0.172 4.181 4.350 0.005 0.000 0.193 177 E C 1.268 177.831 176.600 -0.061 0.000 0.988 177 E CA 1.026 57.363 56.400 -0.106 0.000 0.804 177 E CB 0.180 29.677 29.700 -0.338 0.000 0.745 177 E HN 0.339 nan 8.360 nan 0.000 0.458 178 E N -0.209 119.900 120.200 -0.150 0.000 2.502 178 E HA -0.020 4.333 4.350 0.005 0.000 0.194 178 E C 1.565 178.044 176.600 -0.202 0.000 1.062 178 E CA 0.727 57.128 56.400 0.003 0.000 0.867 178 E CB 0.484 30.178 29.700 -0.010 0.000 0.888 178 E HN 0.300 nan 8.360 nan 0.000 0.510 179 S N -1.358 113.906 115.700 -0.726 0.000 2.882 179 S HA 0.015 4.488 4.470 0.005 0.000 0.258 179 S C 1.782 175.144 174.600 -2.063 0.000 1.081 179 S CA 0.514 57.786 58.200 -1.546 0.000 0.886 179 S CB 0.421 63.264 63.200 -0.594 0.000 0.855 179 S HN 0.186 nan 8.310 nan 0.000 0.467 180 T N -3.170 110.747 114.554 -1.062 0.000 3.168 180 T HA 0.541 4.894 4.350 0.005 0.000 0.261 180 T C 1.650 176.351 174.700 0.001 0.000 0.931 180 T CA 0.925 62.684 62.100 -0.569 0.000 0.949 180 T CB 0.134 68.829 68.868 -0.289 0.000 1.229 180 T HN 1.440 nan 8.240 nan 0.000 0.504 181 G N 1.989 110.818 108.800 0.047 0.000 2.176 181 G HA2 -0.294 3.669 3.960 0.005 0.000 0.253 181 G HA3 -0.294 3.669 3.960 0.005 0.000 0.253 181 G C 0.831 175.632 174.900 -0.166 0.000 0.979 181 G CA 0.375 45.583 45.100 0.180 0.000 0.641 181 G HN 0.469 nan 8.290 nan 0.000 0.530 182 N N 0.902 119.507 118.700 -0.159 0.000 2.381 182 N HA -0.036 4.707 4.740 0.005 0.000 0.182 182 N C 2.291 177.679 175.510 -0.205 0.000 1.025 182 N CA 1.641 54.563 53.050 -0.214 0.000 0.888 182 N CB -0.619 37.795 38.487 -0.121 0.000 0.965 182 N HN 0.600 nan 8.380 nan 0.000 0.438 183 G N 0.706 109.422 108.800 -0.141 0.000 2.414 183 G HA2 -0.168 3.795 3.960 0.005 0.000 0.215 183 G HA3 -0.168 3.795 3.960 0.005 0.000 0.215 183 G C 1.671 176.509 174.900 -0.103 0.000 1.188 183 G CA 1.128 46.171 45.100 -0.095 0.000 0.783 183 G HN 0.401 nan 8.290 nan 0.000 0.537 184 A N 0.536 123.287 122.820 -0.115 0.000 1.892 184 A HA -0.051 4.272 4.320 0.005 0.000 0.218 184 A C 2.393 179.761 177.584 -0.361 0.000 1.188 184 A CA 1.920 53.900 52.037 -0.094 0.000 0.631 184 A CB -0.607 18.438 19.000 0.075 0.000 0.822 184 A HN 0.497 nan 8.150 nan 0.000 0.447 185 L N 0.939 121.751 121.223 -0.684 0.000 2.042 185 L HA -0.157 4.186 4.340 0.005 0.000 0.210 185 L C 2.748 179.409 176.870 -0.349 0.000 1.076 185 L CA 2.869 57.296 54.840 -0.689 0.000 0.749 185 L CB -0.760 40.790 42.059 -0.848 0.000 0.893 185 L HN 0.543 nan 8.230 nan 0.000 0.432 186 S N -1.937 113.650 115.700 -0.188 0.000 2.399 186 S HA -0.209 4.264 4.470 0.005 0.000 0.231 186 S C 2.034 176.700 174.600 0.109 0.000 1.022 186 S CA 1.458 59.662 58.200 0.006 0.000 0.983 186 S CB -1.485 61.796 63.200 0.136 0.000 0.803 186 S HN 0.699 nan 8.310 nan 0.000 0.480 187 T N 0.724 115.346 114.554 0.115 0.000 2.788 187 T HA 0.118 4.471 4.350 0.005 0.000 0.268 187 T C 1.010 175.728 174.700 0.031 0.000 1.044 187 T CA 0.518 62.757 62.100 0.232 0.000 1.139 187 T CB -0.869 68.108 68.868 0.181 0.000 0.867 187 T HN 0.375 nan 8.240 nan 0.000 0.454 191 G N -0.618 107.954 108.800 -0.380 0.000 2.227 191 G HA2 -0.171 3.792 3.960 0.005 0.000 0.168 191 G HA3 -0.171 3.792 3.960 0.005 0.000 0.168 191 G C -0.774 173.888 174.900 -0.397 0.000 1.006 191 G CA -0.094 44.774 45.100 -0.386 0.000 0.684 191 G HN 0.060 nan 8.290 nan 0.000 0.489 192 Y N 2.370 122.539 120.300 -0.219 0.000 2.402 192 Y HA 0.696 5.249 4.550 0.005 0.000 0.333 192 Y C 1.096 176.923 175.900 -0.121 0.000 1.076 192 Y CA -0.115 57.830 58.100 -0.259 0.000 1.299 192 Y CB 0.618 38.868 38.460 -0.350 0.000 1.197 192 Y HN 0.040 nan 8.280 nan 0.000 0.517 193 R N 1.844 122.429 120.500 0.142 0.000 2.867 193 R HA 0.935 5.278 4.340 0.005 0.000 0.268 193 R C -1.106 175.379 176.300 0.308 0.000 1.014 193 R CA -1.369 54.849 56.100 0.196 0.000 0.946 193 R CB 2.056 32.447 30.300 0.151 0.000 1.208 193 R HN 0.684 nan 8.270 nan 0.000 0.477 194 A N 0.039 123.029 122.820 0.284 0.000 2.586 194 A HA 0.369 4.692 4.320 0.005 0.000 0.290 194 A C -0.494 177.254 177.584 0.273 0.000 1.086 194 A CA -0.581 51.627 52.037 0.284 0.000 0.665 194 A CB 1.074 20.253 19.000 0.299 0.000 1.279 194 A HN 0.588 nan 8.150 nan 0.000 0.423 195 D N 0.182 120.771 120.400 0.314 0.000 2.312 195 D HA 0.311 4.954 4.640 0.005 0.000 0.211 195 D C 0.772 177.354 176.300 0.471 0.000 0.964 195 D CA 2.064 56.293 54.000 0.381 0.000 0.877 195 D CB 0.278 41.296 40.800 0.363 0.000 0.924 195 D HN 0.936 nan 8.370 nan 0.000 0.515 196 A N -0.923 122.112 122.820 0.358 0.000 2.586 196 A HA 0.528 4.851 4.320 0.005 0.000 0.290 196 A C -1.570 176.020 177.584 0.011 0.000 1.086 196 A CA -0.629 51.457 52.037 0.082 0.000 0.665 196 A CB 1.638 20.430 19.000 -0.346 0.000 1.279 196 A HN 0.161 nan 8.150 nan 0.000 0.423 197 C N 0.984 120.219 119.300 -0.108 0.000 2.547 197 C HA 0.858 5.321 4.460 0.005 0.000 0.313 197 C C -1.323 173.509 174.990 -0.264 0.000 1.191 197 C CA -0.472 58.415 59.018 -0.218 0.000 1.474 197 C CB 0.248 27.721 27.740 -0.446 0.000 2.081 197 C HN 1.131 nan 8.230 nan 0.000 0.476 198 L N 6.638 127.714 121.223 -0.245 0.000 2.410 198 L HA 0.750 5.093 4.340 0.005 0.000 0.270 198 L C -1.235 175.539 176.870 -0.160 0.000 0.983 198 L CA -0.564 54.128 54.840 -0.246 0.000 0.822 198 L CB 1.476 43.328 42.059 -0.345 0.000 1.285 198 L HN 0.721 nan 8.230 nan 0.000 0.409 199 I N 6.668 127.171 120.570 -0.113 0.000 2.411 199 I HA 0.354 4.527 4.170 0.005 0.000 0.284 199 I C -2.084 174.035 176.117 0.003 0.000 1.012 199 I CA -1.590 59.685 61.300 -0.043 0.000 1.119 199 I CB 2.125 40.114 38.000 -0.018 0.000 1.261 199 I HN 0.449 nan 8.210 nan 0.000 0.448 200 P HA 0.141 nan 4.420 nan 0.000 0.212 200 P C -0.137 177.172 177.300 0.016 0.000 1.816 200 P CA -0.286 62.832 63.100 0.030 0.000 0.944 200 P CB 0.025 31.758 31.700 0.056 0.000 1.896 201 E N 2.561 122.776 120.200 0.025 0.000 2.438 201 E HA 0.002 4.355 4.350 0.005 0.000 0.261 201 E C -1.773 174.827 176.600 -0.000 0.000 1.103 201 E CA -1.277 55.145 56.400 0.037 0.000 0.959 201 E CB 0.086 29.824 29.700 0.063 0.000 0.958 201 E HN 0.323 nan 8.360 nan 0.000 0.447 202 P HA 0.010 nan 4.420 nan 0.000 0.237 202 P C 0.466 177.741 177.300 -0.042 0.000 1.788 202 P CA 0.190 63.278 63.100 -0.019 0.000 1.061 202 P CB -0.787 30.911 31.700 -0.004 0.000 1.967 203 T N -3.142 111.362 114.554 -0.082 0.000 3.148 203 T HA 0.185 4.538 4.350 0.005 0.000 0.253 203 T C 1.376 176.001 174.700 -0.125 0.000 1.134 203 T CA 0.447 62.494 62.100 -0.089 0.000 1.051 203 T CB -0.870 67.939 68.868 -0.098 0.000 0.959 203 T HN 0.378 nan 8.240 nan 0.000 0.525 204 G N 2.412 111.114 108.800 -0.163 0.000 2.246 204 G HA2 -0.298 3.665 3.960 0.005 0.000 0.273 204 G HA3 -0.298 3.665 3.960 0.005 0.000 0.273 204 G C 0.230 174.786 174.900 -0.575 0.000 1.055 204 G CA 0.395 45.304 45.100 -0.317 0.000 0.851 204 G HN 1.010 nan 8.290 nan 0.000 0.500 205 H N -2.570 116.322 119.070 -0.297 0.000 2.992 205 H HA -0.214 4.346 4.556 0.005 0.000 0.266 205 H C 1.128 176.267 175.328 -0.315 0.000 1.200 205 H CA 1.537 57.276 56.048 -0.515 0.000 1.135 205 H CB -2.300 27.110 29.762 -0.586 0.000 1.282 205 H HN 1.270 nan 8.280 nan 0.000 0.351 206 T N -1.465 112.998 114.554 -0.151 0.000 2.945 206 T HA 0.589 4.942 4.350 0.005 0.000 0.286 206 T C 0.044 174.779 174.700 0.058 0.000 1.025 206 T CA -1.221 60.844 62.100 -0.059 0.000 1.039 206 T CB 2.652 71.474 68.868 -0.078 0.000 1.068 206 T HN 0.202 nan 8.240 nan 0.000 0.497 207 L N 1.755 122.990 121.223 0.020 0.000 2.292 207 L HA 0.501 4.844 4.340 0.005 0.000 0.284 207 L C 0.105 176.941 176.870 -0.056 0.000 1.065 207 L CA 0.053 54.892 54.840 -0.002 0.000 0.806 207 L CB 1.204 43.215 42.059 -0.080 0.000 1.175 207 L HN 0.881 nan 8.230 nan 0.000 0.431 208 T N 5.037 119.555 114.554 -0.061 0.000 2.727 208 T HA 0.174 4.527 4.350 0.005 0.000 0.295 208 T C 1.031 175.641 174.700 -0.150 0.000 0.915 208 T CA -0.214 61.833 62.100 -0.089 0.000 1.066 208 T CB 0.786 69.617 68.868 -0.062 0.000 0.891 208 T HN 0.624 nan 8.240 nan 0.000 0.516 209 R N 3.332 123.710 120.500 -0.204 0.000 2.062 209 R HA 0.325 4.669 4.340 0.005 0.000 0.226 209 R C 0.471 176.463 176.300 -0.513 0.000 1.125 209 R CA 0.991 56.891 56.100 -0.333 0.000 0.966 209 R CB -0.013 30.096 30.300 -0.319 0.000 0.861 209 R HN 0.686 nan 8.270 nan 0.000 0.433 210 A N 0.136 122.684 122.820 -0.453 0.000 2.556 210 A HA 0.614 4.937 4.320 0.005 0.000 0.294 210 A C -1.648 175.904 177.584 -0.052 0.000 1.091 210 A CA -0.801 50.991 52.037 -0.408 0.000 0.704 210 A CB 1.396 19.988 19.000 -0.679 0.000 1.300 210 A HN 0.363 nan 8.150 nan 0.000 0.406 211 Q N 0.323 120.182 119.800 0.098 0.000 2.379 211 Q HA 0.660 5.004 4.340 0.005 0.000 0.278 211 Q C -0.503 175.552 176.000 0.091 0.000 1.068 211 Q CA -0.971 54.931 55.803 0.165 0.000 0.816 211 Q CB 1.598 30.342 28.738 0.010 0.000 1.387 211 Q HN 1.324 nan 8.270 nan 0.000 0.413 212 V N -0.450 119.424 119.914 -0.066 0.000 3.237 212 V HA 0.725 4.848 4.120 0.005 0.000 0.305 212 V C 0.508 176.505 176.094 -0.162 0.000 1.096 212 V CA 0.564 62.725 62.300 -0.231 0.000 1.130 212 V CB 0.522 32.149 31.823 -0.327 0.000 1.048 212 V HN 0.914 nan 8.190 nan 0.000 0.484 213 G N 0.338 109.043 108.800 -0.157 0.000 2.642 213 G HA2 0.871 4.834 3.960 0.005 0.000 0.291 213 G HA3 0.871 4.834 3.960 0.005 0.000 0.291 213 G C -0.533 174.275 174.900 -0.153 0.000 1.345 213 G CA -0.453 44.550 45.100 -0.161 0.000 1.043 213 G HN 1.839 nan 8.290 nan 0.000 0.528 214 A N -1.923 120.812 122.820 -0.141 0.000 2.605 214 A HA 0.634 4.957 4.320 0.005 0.000 0.294 214 A C -1.629 176.014 177.584 0.099 0.000 1.062 214 A CA -0.378 51.629 52.037 -0.049 0.000 0.682 214 A CB 1.594 20.475 19.000 -0.199 0.000 1.278 214 A HN 1.263 nan 8.150 nan 0.000 0.410 215 V N 1.152 121.240 119.914 0.290 0.000 2.531 215 V HA 0.512 4.635 4.120 0.005 0.000 0.301 215 V C -1.214 175.317 176.094 0.728 0.000 1.034 215 V CA -0.480 62.088 62.300 0.446 0.000 0.865 215 V CB 1.608 33.673 31.823 0.403 0.000 0.995 215 V HN 0.820 nan 8.190 nan 0.000 0.424 216 W N 6.005 127.579 121.300 0.457 0.000 2.417 216 W HA 0.752 5.415 4.660 0.005 0.000 0.317 216 W C -0.355 176.464 176.519 0.500 0.000 1.121 216 W CA -1.253 56.299 57.345 0.345 0.000 1.208 216 W CB 1.353 30.940 29.460 0.211 0.000 1.253 216 W HN 0.540 nan 8.180 nan 0.000 0.533 217 F N 1.123 121.285 119.950 0.354 0.000 2.641 217 F HA 0.682 5.211 4.527 0.004 0.000 0.308 217 F C -0.986 174.807 175.800 -0.013 0.000 1.105 217 F CA -1.927 56.184 58.000 0.184 0.000 0.964 217 F CB 1.362 40.442 39.000 0.134 0.000 1.294 217 F HN 0.265 nan 8.300 nan 0.000 0.442 218 R N 3.027 123.556 120.500 0.049 0.000 2.514 218 R HA 0.775 5.118 4.340 0.005 0.000 0.301 218 R C -1.958 174.353 176.300 0.018 0.000 0.962 218 R CA -0.639 55.429 56.100 -0.053 0.000 0.882 218 R CB 1.468 31.745 30.300 -0.038 0.000 1.143 218 R HN 0.942 nan 8.270 nan 0.000 0.452 219 L N 5.005 126.235 121.223 0.011 0.000 2.282 219 L HA 0.546 4.889 4.340 0.005 0.000 0.288 219 L C -0.033 176.864 176.870 0.046 0.000 1.033 219 L CA -0.680 54.190 54.840 0.050 0.000 0.807 219 L CB 1.675 43.786 42.059 0.086 0.000 1.209 219 L HN 0.560 nan 8.230 nan 0.000 0.423 220 R N 3.366 123.897 120.500 0.051 0.000 2.275 220 R HA 0.541 4.884 4.340 0.005 0.000 0.326 220 R C -1.157 175.197 176.300 0.089 0.000 0.973 220 R CA -0.627 55.521 56.100 0.080 0.000 0.854 220 R CB 1.780 32.117 30.300 0.061 0.000 1.156 220 R HN 0.294 nan 8.270 nan 0.000 0.487 221 V N 2.552 122.534 119.914 0.113 0.000 2.483 221 V HA 0.639 4.762 4.120 0.005 0.000 0.295 221 V C 0.690 176.859 176.094 0.126 0.000 1.035 221 V CA -0.745 61.615 62.300 0.100 0.000 0.896 221 V CB 1.357 33.228 31.823 0.081 0.000 0.986 221 V HN 0.868 nan 8.190 nan 0.000 0.447 222 R N 1.792 122.353 120.500 0.101 0.000 2.674 222 R HA 0.948 5.291 4.340 0.005 0.000 0.266 222 R C 0.169 176.510 176.300 0.069 0.000 1.016 222 R CA -0.104 56.058 56.100 0.104 0.000 1.062 222 R CB 1.587 31.940 30.300 0.088 0.000 1.142 222 R HN 1.411 nan 8.270 nan 0.000 0.517 223 G N -0.921 107.921 108.800 0.070 0.000 2.682 223 G HA2 0.504 4.467 3.960 0.005 0.000 0.290 223 G HA3 0.504 4.467 3.960 0.005 0.000 0.290 223 G C -1.040 173.893 174.900 0.055 0.000 1.425 223 G CA -0.215 44.913 45.100 0.048 0.000 0.807 223 G HN 0.629 nan 8.290 nan 0.000 0.482 224 T N 3.354 117.936 114.554 0.045 0.000 2.832 224 T HA 0.489 4.842 4.350 0.005 0.000 0.313 224 T C -2.372 172.363 174.700 0.058 0.000 1.035 224 T CA -0.844 61.286 62.100 0.049 0.000 0.950 224 T CB 1.372 70.264 68.868 0.040 0.000 0.984 224 T HN 0.358 nan 8.240 nan 0.000 0.486 225 P HA 0.331 nan 4.420 nan 0.000 0.276 225 P C -0.498 176.854 177.300 0.087 0.000 1.235 225 P CA -0.295 62.851 63.100 0.076 0.000 0.772 225 P CB 1.080 32.829 31.700 0.081 0.000 0.871 226 V N 0.102 120.080 119.914 0.107 0.000 3.167 226 V HA 0.486 4.609 4.120 0.005 0.000 0.310 226 V C -0.080 176.122 176.094 0.180 0.000 1.207 226 V CA -1.108 61.288 62.300 0.160 0.000 1.059 226 V CB 1.465 33.397 31.823 0.181 0.000 1.079 226 V HN 0.576 nan 8.190 nan 0.000 0.446 227 H N 0.626 119.769 119.070 0.122 0.000 2.928 227 H HA 0.195 4.753 4.556 0.004 0.000 0.338 227 H C 1.152 176.441 175.328 -0.066 0.000 1.047 227 H CA 1.468 57.519 56.048 0.006 0.000 1.435 227 H CB 1.877 31.572 29.762 -0.111 0.000 1.428 227 H HN 0.751 nan 8.280 nan 0.000 0.590 228 V N 5.469 125.560 119.914 0.295 0.000 2.317 228 V HA -0.354 3.769 4.120 0.005 0.000 0.251 228 V C 2.295 178.379 176.094 -0.018 0.000 1.065 228 V CA 2.699 65.079 62.300 0.132 0.000 1.049 228 V CB -1.046 30.837 31.823 0.100 0.000 0.651 228 V HN 0.935 nan 8.190 nan 0.000 0.450 229 A N -1.246 121.429 122.820 -0.242 0.000 2.042 229 A HA -0.210 4.114 4.320 0.005 0.000 0.222 229 A C 1.557 178.862 177.584 -0.465 0.000 1.167 229 A CA 2.301 53.976 52.037 -0.603 0.000 0.649 229 A CB -0.623 17.611 19.000 -1.277 0.000 0.809 229 A HN 0.815 nan 8.150 nan 0.000 0.457 230 Y N -0.312 119.978 120.300 -0.016 0.000 2.720 230 Y HA 0.212 4.765 4.550 0.004 0.000 0.268 230 Y C 2.004 177.922 175.900 0.030 0.000 1.142 230 Y CA -0.616 57.487 58.100 0.004 0.000 1.193 230 Y CB -0.907 37.561 38.460 0.014 0.000 1.176 230 Y HN 0.360 nan 8.280 nan 0.000 0.542 231 S N 0.120 115.885 115.700 0.108 0.000 2.387 231 S HA -0.280 4.193 4.470 0.005 0.000 0.230 231 S C 1.845 176.490 174.600 0.075 0.000 1.035 231 S CA 1.612 59.862 58.200 0.084 0.000 1.014 231 S CB -0.264 62.964 63.200 0.046 0.000 0.836 231 S HN 0.628 nan 8.310 nan 0.000 0.466 232 E N 2.415 122.657 120.200 0.070 0.000 2.171 232 E HA -0.223 4.131 4.350 0.005 0.000 0.197 232 E C 1.970 178.602 176.600 0.053 0.000 0.997 232 E CA 1.881 58.312 56.400 0.052 0.000 0.810 232 E CB -1.518 28.209 29.700 0.045 0.000 0.738 232 E HN 0.815 nan 8.360 nan 0.000 0.467 233 T N -2.405 112.194 114.554 0.075 0.000 3.072 233 T HA 0.214 4.567 4.350 0.005 0.000 0.266 233 T C 0.988 175.723 174.700 0.058 0.000 1.127 233 T CA 0.541 62.677 62.100 0.060 0.000 1.107 233 T CB 0.055 68.960 68.868 0.062 0.000 0.910 233 T HN 0.272 nan 8.240 nan 0.000 0.513 234 G N 0.372 109.213 108.800 0.068 0.000 3.209 234 G HA2 0.633 4.596 3.960 0.005 0.000 0.236 234 G HA3 0.633 4.596 3.960 0.005 0.000 0.236 234 G C -0.673 174.251 174.900 0.039 0.000 1.329 234 G CA -0.203 44.931 45.100 0.057 0.000 1.015 234 G HN 0.595 nan 8.290 nan 0.000 0.571 235 T N -3.175 111.399 114.554 0.034 0.000 2.838 235 T HA 0.665 5.018 4.350 0.005 0.000 0.292 235 T C -0.616 174.094 174.700 0.017 0.000 1.113 235 T CA -0.337 61.774 62.100 0.018 0.000 1.008 235 T CB 1.529 70.402 68.868 0.008 0.000 1.259 235 T HN 1.137 nan 8.240 nan 0.000 0.520 236 S N -0.347 115.355 115.700 0.005 0.000 2.473 236 S HA 0.618 5.092 4.470 0.005 0.000 0.307 236 S C 1.434 176.029 174.600 -0.009 0.000 1.094 236 S CA -0.222 57.976 58.200 -0.004 0.000 1.070 236 S CB 0.916 64.108 63.200 -0.014 0.000 1.019 236 S HN 1.216 nan 8.310 nan 0.000 0.480 237 A N 5.046 127.858 122.820 -0.014 0.000 1.978 237 A HA 0.018 4.342 4.320 0.005 0.000 0.220 237 A C 1.768 179.331 177.584 -0.036 0.000 1.170 237 A CA 1.405 53.435 52.037 -0.011 0.000 0.636 237 A CB -0.762 18.234 19.000 -0.007 0.000 0.810 237 A HN 0.904 nan 8.150 nan 0.000 0.448 238 I N -0.567 119.959 120.570 -0.073 0.000 2.286 238 I HA -0.202 3.971 4.170 0.005 0.000 0.245 238 I C 2.271 178.374 176.117 -0.023 0.000 1.104 238 I CA 0.884 62.138 61.300 -0.076 0.000 1.397 238 I CB -0.288 37.646 38.000 -0.110 0.000 1.072 238 I HN 0.269 nan 8.210 nan 0.000 0.417 239 L N -0.135 121.081 121.223 -0.012 0.000 2.083 239 L HA -0.172 4.171 4.340 0.005 0.000 0.209 239 L C 2.628 179.525 176.870 0.045 0.000 1.083 239 L CA 1.096 55.945 54.840 0.015 0.000 0.752 239 L CB -0.560 41.503 42.059 0.006 0.000 0.899 239 L HN 0.185 nan 8.230 nan 0.000 0.433 240 S N -0.134 115.585 115.700 0.032 0.000 2.383 240 S HA 0.005 4.478 4.470 0.005 0.000 0.227 240 S C 1.278 175.950 174.600 0.120 0.000 1.026 240 S CA 0.640 58.874 58.200 0.057 0.000 0.981 240 S CB -0.245 62.968 63.200 0.022 0.000 0.818 240 S HN 0.441 nan 8.310 nan 0.000 0.472 244 L N 1.139 122.470 121.223 0.180 0.000 2.056 244 L HA -0.040 4.303 4.340 0.005 0.000 0.207 244 L C 2.061 179.101 176.870 0.283 0.000 1.078 244 L CA 1.647 56.610 54.840 0.206 0.000 0.749 244 L CB -0.393 41.843 42.059 0.294 0.000 0.901 244 L HN 0.359 nan 8.230 nan 0.000 0.433 245 I N -0.280 120.439 120.570 0.248 0.000 2.163 245 I HA -0.335 3.838 4.170 0.005 0.000 0.243 245 I C 2.821 179.070 176.117 0.219 0.000 1.085 245 I CA 1.442 62.924 61.300 0.302 0.000 1.347 245 I CB -0.387 37.749 38.000 0.226 0.000 1.044 245 I HN 0.236 nan 8.210 nan 0.000 0.408 246 R N 0.606 121.164 120.500 0.098 0.000 2.091 246 R HA -0.164 4.179 4.340 0.005 0.000 0.238 246 R C 2.453 178.730 176.300 -0.039 0.000 1.136 246 R CA 1.542 57.658 56.100 0.027 0.000 0.959 246 R CB -0.456 29.830 30.300 -0.023 0.000 0.856 246 R HN 0.406 nan 8.270 nan 0.000 0.437 247 A N 0.523 123.272 122.820 -0.117 0.000 1.877 247 A HA -0.149 4.174 4.320 0.005 0.000 0.216 247 A C 1.906 179.339 177.584 -0.252 0.000 1.186 247 A CA 1.188 53.089 52.037 -0.227 0.000 0.620 247 A CB -0.612 18.192 19.000 -0.327 0.000 0.822 247 A HN 0.216 nan 8.150 nan 0.000 0.443 248 F N 0.296 120.144 119.950 -0.170 0.000 2.234 248 F HA -0.101 4.428 4.527 0.003 0.000 0.299 248 F C 2.407 177.965 175.800 -0.404 0.000 1.087 248 F CA 1.698 59.477 58.000 -0.368 0.000 1.340 248 F CB -0.236 38.332 39.000 -0.719 0.000 1.031 248 F HN 0.323 nan 8.300 nan 0.000 0.500 249 E N -0.201 119.968 120.200 -0.050 0.000 2.110 249 E HA -0.188 4.165 4.350 0.005 0.000 0.193 249 E C 2.130 178.737 176.600 0.011 0.000 0.988 249 E CA 1.127 57.556 56.400 0.048 0.000 0.804 249 E CB -0.107 29.671 29.700 0.131 0.000 0.745 249 E HN 0.310 nan 8.360 nan 0.000 0.458 250 E N 0.223 120.413 120.200 -0.015 0.000 2.072 250 E HA -0.180 4.173 4.350 0.005 0.000 0.191 250 E C 1.890 178.491 176.600 0.001 0.000 0.985 250 E CA 0.803 57.194 56.400 -0.016 0.000 0.801 250 E CB -0.370 29.307 29.700 -0.038 0.000 0.750 250 E HN 0.330 nan 8.360 nan 0.000 0.452 251 Y N 2.214 122.413 120.300 -0.169 0.000 2.145 251 Y HA -0.211 4.343 4.550 0.007 0.000 0.286 251 Y C 2.299 178.147 175.900 -0.086 0.000 1.145 251 Y CA 1.972 59.971 58.100 -0.168 0.000 1.148 251 Y CB -0.639 37.641 38.460 -0.300 0.000 0.981 251 Y HN -0.048 nan 8.280 nan 0.000 0.507 252 T N 0.749 115.204 114.554 -0.165 0.000 2.788 252 T HA -0.174 4.179 4.350 0.005 0.000 0.268 252 T C 1.820 176.456 174.700 -0.107 0.000 1.044 252 T CA 1.814 63.817 62.100 -0.162 0.000 1.139 252 T CB -0.159 68.713 68.868 0.006 0.000 0.867 252 T HN 0.328 nan 8.240 nan 0.000 0.454 253 K N 0.917 121.284 120.400 -0.055 0.000 2.057 253 K HA -0.102 4.222 4.320 0.005 0.000 0.207 253 K C 2.427 178.993 176.600 -0.056 0.000 1.049 253 K CA 1.289 57.555 56.287 -0.035 0.000 0.931 253 K CB -0.110 32.383 32.500 -0.012 0.000 0.714 253 K HN 0.448 nan 8.250 nan 0.000 0.440 254 E N 0.910 121.065 120.200 -0.074 0.000 2.077 254 E HA -0.152 4.202 4.350 0.005 0.000 0.193 254 E C 2.053 178.589 176.600 -0.107 0.000 0.989 254 E CA 0.899 57.259 56.400 -0.067 0.000 0.800 254 E CB -0.047 29.634 29.700 -0.031 0.000 0.746 254 E HN 0.199 nan 8.360 nan 0.000 0.452 255 L N 1.155 122.250 121.223 -0.214 0.000 2.042 255 L HA -0.207 4.136 4.340 0.005 0.000 0.210 255 L C 2.120 178.923 176.870 -0.112 0.000 1.076 255 L CA 0.832 55.543 54.840 -0.215 0.000 0.749 255 L CB -0.425 41.422 42.059 -0.354 0.000 0.893 255 L HN 0.186 nan 8.230 nan 0.000 0.432 256 N N 0.038 118.686 118.700 -0.087 0.000 2.331 256 N HA -0.092 4.652 4.740 0.005 0.000 0.180 256 N C 1.851 177.348 175.510 -0.022 0.000 1.019 256 N CA 1.265 54.291 53.050 -0.040 0.000 0.881 256 N CB -0.045 38.428 38.487 -0.022 0.000 0.972 256 N HN 0.291 nan 8.380 nan 0.000 0.435 257 A N 1.028 123.831 122.820 -0.027 0.000 1.972 257 A HA -0.120 4.203 4.320 0.005 0.000 0.219 257 A C 2.021 179.598 177.584 -0.012 0.000 1.169 257 A CA 1.128 53.157 52.037 -0.015 0.000 0.635 257 A CB -0.157 18.834 19.000 -0.015 0.000 0.810 257 A HN 0.159 nan 8.150 nan 0.000 0.446 258 Q N -0.814 118.973 119.800 -0.021 0.000 2.432 258 Q HA 0.162 4.505 4.340 0.005 0.000 0.205 258 Q C 2.111 178.109 176.000 -0.003 0.000 0.945 258 Q CA 0.907 56.702 55.803 -0.013 0.000 0.924 258 Q CB -0.544 28.182 28.738 -0.019 0.000 1.016 258 Q HN 0.658 nan 8.270 nan 0.000 0.503 259 A N 1.088 123.907 122.820 -0.002 0.000 2.131 259 A HA -0.121 4.202 4.320 0.005 0.000 0.220 259 A C 2.195 179.806 177.584 0.045 0.000 1.158 259 A CA 1.417 53.467 52.037 0.021 0.000 0.665 259 A CB -0.710 18.303 19.000 0.021 0.000 0.795 259 A HN 0.291 nan 8.150 nan 0.000 0.460 260 V N -2.942 116.989 119.914 0.028 0.000 2.720 260 V HA -0.161 3.963 4.120 0.005 0.000 0.256 260 V C 2.073 178.177 176.094 0.017 0.000 1.082 260 V CA 1.943 64.258 62.300 0.025 0.000 1.101 260 V CB -1.286 30.545 31.823 0.012 0.000 0.693 260 V HN 0.418 nan 8.190 nan 0.000 0.479 261 R N -0.399 120.111 120.500 0.016 0.000 2.276 261 R HA 0.151 4.494 4.340 0.005 0.000 0.203 261 R C 0.732 177.042 176.300 0.017 0.000 1.017 261 R CA 0.574 56.679 56.100 0.009 0.000 1.010 261 R CB -1.163 29.141 30.300 0.007 0.000 0.900 261 R HN 0.897 nan 8.270 nan 0.000 0.469 262 D N 0.129 120.557 120.400 0.048 0.000 2.351 262 D HA 0.136 4.780 4.640 0.005 0.000 0.251 262 D C -1.411 174.915 176.300 0.043 0.000 1.137 262 D CA -1.922 52.130 54.000 0.088 0.000 0.879 262 D CB 1.393 42.302 40.800 0.181 0.000 1.181 262 D HN -0.085 nan 8.370 nan 0.000 0.448 263 P HA -0.132 nan 4.420 nan 0.000 0.215 263 P C 0.576 177.649 177.300 -0.378 0.000 1.157 263 P CA 1.452 64.391 63.100 -0.267 0.000 0.874 263 P CB 0.053 31.510 31.700 -0.406 0.000 0.790 264 W N -2.613 118.691 121.300 0.007 0.000 2.630 264 W HA 0.235 4.898 4.660 0.005 0.000 0.275 264 W C 1.720 178.087 176.519 -0.254 0.000 1.192 264 W CA -0.015 57.241 57.345 -0.148 0.000 1.410 264 W CB -0.728 28.594 29.460 -0.230 0.000 1.075 264 W HN -0.240 nan 8.180 nan 0.000 0.581 265 F N 0.304 120.371 119.950 0.195 0.000 2.727 265 F HA 0.297 4.828 4.527 0.006 0.000 0.302 265 F C 2.178 178.010 175.800 0.054 0.000 1.097 265 F CA 0.512 58.579 58.000 0.111 0.000 1.330 265 F CB -0.680 38.374 39.000 0.091 0.000 1.084 265 F HN -0.107 nan 8.300 nan 0.000 0.578 266 G N -0.088 108.802 108.800 0.149 0.000 2.503 266 G HA2 -0.272 3.692 3.960 0.005 0.000 0.221 266 G HA3 -0.272 3.692 3.960 0.005 0.000 0.221 266 G C 1.410 176.345 174.900 0.058 0.000 1.131 266 G CA 0.817 45.962 45.100 0.076 0.000 0.756 266 G HN 0.384 nan 8.290 nan 0.000 0.572 267 Q N -0.516 119.311 119.800 0.045 0.000 2.220 267 Q HA 0.296 4.639 4.340 0.005 0.000 0.205 267 Q C -0.277 175.752 176.000 0.049 0.000 0.865 267 Q CA -0.401 55.421 55.803 0.032 0.000 0.960 267 Q CB 1.329 30.071 28.738 0.007 0.000 1.097 267 Q HN 0.282 nan 8.270 nan 0.000 0.493 268 V N 1.091 121.059 119.914 0.089 0.000 2.644 268 V HA 0.110 4.233 4.120 0.005 0.000 0.295 268 V C 0.057 176.206 176.094 0.091 0.000 1.053 268 V CA -0.596 61.767 62.300 0.105 0.000 0.987 268 V CB 1.566 33.501 31.823 0.186 0.000 1.006 268 V HN -0.092 nan 8.190 nan 0.000 0.472 269 K N 4.564 125.006 120.400 0.069 0.000 2.276 269 K HA 0.184 4.507 4.320 0.005 0.000 0.285 269 K C 0.380 177.010 176.600 0.051 0.000 1.062 269 K CA -0.295 56.022 56.287 0.050 0.000 0.918 269 K CB -0.440 32.082 32.500 0.036 0.000 1.055 269 K HN 0.914 nan 8.250 nan 0.000 0.477 270 N N 3.837 122.562 118.700 0.040 0.000 2.688 270 N HA -0.144 4.599 4.740 0.005 0.000 0.258 270 N C -1.897 173.631 175.510 0.030 0.000 1.016 270 N CA 0.974 54.042 53.050 0.030 0.000 0.747 270 N CB -0.609 37.895 38.487 0.028 0.000 0.895 270 N HN 0.628 nan 8.380 nan 0.000 0.543 271 P HA -0.043 nan 4.420 nan 0.000 0.225 271 P C 0.762 178.015 177.300 -0.078 0.000 1.156 271 P CA 0.734 63.836 63.100 0.004 0.000 0.787 271 P CB 0.446 32.167 31.700 0.035 0.000 0.802 272 I N 1.191 121.725 120.570 -0.059 0.000 2.352 272 I HA 0.152 4.325 4.170 0.005 0.000 0.290 272 I C 0.631 176.761 176.117 0.020 0.000 1.036 272 I CA -0.374 60.898 61.300 -0.047 0.000 1.336 272 I CB 0.596 38.563 38.000 -0.055 0.000 1.407 272 I HN -0.296 nan 8.210 nan 0.000 0.497 273 K N 6.891 127.319 120.400 0.046 0.000 2.244 273 K HA 0.448 4.771 4.320 0.005 0.000 0.260 273 K C -0.974 175.738 176.600 0.187 0.000 0.951 273 K CA -0.684 55.656 56.287 0.089 0.000 0.826 273 K CB 2.405 34.929 32.500 0.039 0.000 1.108 273 K HN 0.332 nan 8.250 nan 0.000 0.433 274 F N 2.320 122.304 119.950 0.057 0.000 2.469 274 F HA 0.465 4.995 4.527 0.004 0.000 0.332 274 F C -0.728 175.095 175.800 0.038 0.000 1.103 274 F CA -0.967 57.085 58.000 0.087 0.000 0.979 274 F CB 1.448 40.534 39.000 0.144 0.000 1.137 274 F HN 0.539 nan 8.300 nan 0.000 0.463 275 N N 3.971 122.178 118.700 -0.823 0.000 2.371 275 N HA 0.469 5.213 4.740 0.005 0.000 0.291 275 N C -2.065 172.897 175.510 -0.912 0.000 1.053 275 N CA -0.542 52.087 53.050 -0.702 0.000 0.870 275 N CB 2.093 40.390 38.487 -0.317 0.000 1.503 275 N HN 0.341 nan 8.380 nan 0.000 0.485 276 V N 3.215 122.700 119.914 -0.715 0.000 2.320 276 V HA 0.402 4.526 4.120 0.005 0.000 0.265 276 V C 1.333 177.230 176.094 -0.328 0.000 1.048 276 V CA -0.092 61.919 62.300 -0.482 0.000 0.865 276 V CB 0.664 32.310 31.823 -0.296 0.000 1.043 276 V HN 0.929 nan 8.190 nan 0.000 0.474 277 G N 5.168 113.764 108.800 -0.340 0.000 2.595 277 G HA2 0.272 4.235 3.960 0.005 0.000 0.213 277 G HA3 0.272 4.235 3.960 0.005 0.000 0.213 277 G C 0.436 175.211 174.900 -0.208 0.000 1.141 277 G CA 0.198 45.141 45.100 -0.262 0.000 0.806 277 G HN 0.559 nan 8.290 nan 0.000 0.530 278 I N 0.161 120.600 120.570 -0.219 0.000 2.619 278 I HA 0.531 4.704 4.170 0.005 0.000 0.292 278 I C -1.477 174.564 176.117 -0.128 0.000 1.100 278 I CA -0.845 60.363 61.300 -0.153 0.000 1.043 278 I CB 2.731 40.640 38.000 -0.151 0.000 1.239 278 I HN -0.079 nan 8.210 nan 0.000 0.420 279 I N 5.254 125.772 120.570 -0.087 0.000 2.647 279 I HA 0.525 4.698 4.170 0.005 0.000 0.295 279 I C -1.444 174.643 176.117 -0.050 0.000 1.078 279 I CA -0.257 60.999 61.300 -0.072 0.000 1.048 279 I CB 1.888 39.841 38.000 -0.079 0.000 1.239 279 I HN 0.598 nan 8.210 nan 0.000 0.421 280 K N 4.852 125.223 120.400 -0.048 0.000 2.527 280 K HA 0.834 5.157 4.320 0.005 0.000 0.260 280 K C -1.144 175.241 176.600 -0.359 0.000 0.937 280 K CA -1.051 55.199 56.287 -0.062 0.000 0.826 280 K CB 2.402 35.008 32.500 0.176 0.000 1.359 280 K HN 0.833 nan 8.250 nan 0.000 0.434 281 G N 0.073 108.449 108.800 -0.706 0.000 2.377 281 G HA2 0.533 4.497 3.960 0.005 0.000 0.297 281 G HA3 0.533 4.497 3.960 0.005 0.000 0.297 281 G C -0.535 173.713 174.900 -1.087 0.000 1.547 281 G CA 0.129 44.352 45.100 -1.460 0.000 0.833 281 G HN 0.901 nan 8.290 nan 0.000 0.583 282 G N -0.405 107.574 108.800 -1.368 0.000 2.795 282 G HA2 0.110 4.073 3.960 0.005 0.000 0.664 282 G HA3 0.110 4.073 3.960 0.005 0.000 0.664 282 G C -0.085 174.776 174.900 -0.064 0.000 1.381 282 G CA 0.567 45.357 45.100 -0.516 0.000 0.853 282 G HN 0.931 nan 8.290 nan 0.000 0.545 283 D N -1.360 119.113 120.400 0.122 0.000 2.335 283 D HA 0.113 4.757 4.640 0.005 0.000 0.284 283 D C 0.127 176.641 176.300 0.358 0.000 1.096 283 D CA 0.381 54.539 54.000 0.264 0.000 0.844 283 D CB 1.021 41.991 40.800 0.283 0.000 1.454 283 D HN 0.464 nan 8.370 nan 0.000 0.526 284 W N 0.717 122.010 121.300 -0.011 0.000 3.573 284 W HA 0.402 5.066 4.660 0.006 0.000 0.306 284 W C -0.078 176.415 176.519 -0.043 0.000 1.227 284 W CA -0.503 56.826 57.345 -0.026 0.000 1.212 284 W CB 1.713 31.153 29.460 -0.033 0.000 1.331 284 W HN -0.175 nan 8.180 nan 0.000 0.524 285 A N 2.018 124.582 122.820 -0.427 0.000 1.972 285 A HA -0.098 4.226 4.320 0.005 0.000 0.219 285 A C 1.361 178.811 177.584 -0.223 0.000 1.169 285 A CA 1.946 53.790 52.037 -0.322 0.000 0.635 285 A CB -0.261 18.501 19.000 -0.397 0.000 0.810 285 A HN 0.357 nan 8.150 nan 0.000 0.446 286 S N 0.034 115.581 115.700 -0.255 0.000 2.583 286 S HA 0.319 4.792 4.470 0.005 0.000 0.239 286 S C -0.083 174.579 174.600 0.103 0.000 0.966 286 S CA -0.200 57.987 58.200 -0.022 0.000 0.973 286 S CB 0.086 63.282 63.200 -0.006 0.000 0.794 286 S HN 0.374 nan 8.310 nan 0.000 0.463 287 S N 1.457 117.259 115.700 0.170 0.000 2.526 287 S HA 0.382 4.855 4.470 0.005 0.000 0.293 287 S C -0.089 174.562 174.600 0.085 0.000 1.092 287 S CA -0.711 57.564 58.200 0.125 0.000 0.980 287 S CB 1.628 64.926 63.200 0.163 0.000 1.048 287 S HN 0.218 nan 8.310 nan 0.000 0.483 288 T N 3.105 117.702 114.554 0.071 0.000 2.902 288 T HA 0.286 4.640 4.350 0.005 0.000 0.301 288 T C 0.530 175.253 174.700 0.038 0.000 1.012 288 T CA -0.167 61.962 62.100 0.049 0.000 1.151 288 T CB 0.225 69.131 68.868 0.063 0.000 0.946 288 T HN 0.751 nan 8.240 nan 0.000 0.542 289 A N 2.714 125.531 122.820 -0.005 0.000 2.492 289 A HA 0.525 4.848 4.320 0.005 0.000 0.254 289 A C 1.402 178.979 177.584 -0.011 0.000 1.091 289 A CA -0.158 51.846 52.037 -0.055 0.000 0.768 289 A CB -0.052 18.860 19.000 -0.147 0.000 1.028 289 A HN 1.036 nan 8.150 nan 0.000 0.498 290 A N 3.669 126.524 122.820 0.058 0.000 2.195 290 A HA 0.410 4.733 4.320 0.005 0.000 0.210 290 A C 0.485 178.218 177.584 0.250 0.000 1.165 290 A CA 0.566 52.697 52.037 0.158 0.000 0.806 290 A CB 0.027 19.157 19.000 0.216 0.000 0.847 290 A HN 1.342 nan 8.150 nan 0.000 0.482 291 W N -2.994 118.318 121.300 0.020 0.000 3.213 291 W HA 0.591 5.252 4.660 0.000 0.000 0.318 291 W C -1.862 174.665 176.519 0.014 0.000 1.248 291 W CA -1.505 55.849 57.345 0.015 0.000 1.187 291 W CB 0.368 29.834 29.460 0.010 0.000 1.403 291 W HN 0.152 nan 8.180 nan 0.000 0.556 292 C N 2.105 121.443 119.300 0.063 0.000 3.006 292 C HA 0.580 5.044 4.460 0.005 0.000 0.359 292 C C -1.117 173.944 174.990 0.119 0.000 1.103 292 C CA -0.022 58.929 59.018 -0.112 0.000 1.286 292 C CB 1.544 29.195 27.740 -0.149 0.000 1.694 292 C HN 0.752 nan 8.230 nan 0.000 0.511 293 E N 4.211 124.490 120.200 0.131 0.000 2.222 293 E HA 0.657 5.011 4.350 0.005 0.000 0.267 293 E C -1.303 175.308 176.600 0.020 0.000 0.884 293 E CA -0.514 55.959 56.400 0.121 0.000 0.764 293 E CB 1.903 31.721 29.700 0.197 0.000 1.169 293 E HN 0.594 nan 8.360 nan 0.000 0.413 294 L N 2.552 123.760 121.223 -0.024 0.000 2.356 294 L HA 0.440 4.783 4.340 0.005 0.000 0.277 294 L C -0.947 175.815 176.870 -0.181 0.000 0.996 294 L CA -1.008 53.773 54.840 -0.098 0.000 0.822 294 L CB 1.614 43.623 42.059 -0.084 0.000 1.256 294 L HN 0.395 nan 8.230 nan 0.000 0.413 295 D N 2.182 122.431 120.400 -0.250 0.000 2.329 295 D HA 0.475 5.118 4.640 0.005 0.000 0.232 295 D C -0.734 175.248 176.300 -0.529 0.000 1.088 295 D CA 0.069 53.845 54.000 -0.373 0.000 0.835 295 D CB 1.429 42.005 40.800 -0.374 0.000 1.078 295 D HN 0.358 nan 8.370 nan 0.000 0.495 296 C N 2.103 120.982 119.300 -0.701 0.000 2.719 296 C HA 0.743 5.206 4.460 0.005 0.000 0.327 296 C C -0.256 174.312 174.990 -0.704 0.000 1.238 296 C CA -0.904 57.614 59.018 -0.833 0.000 1.727 296 C CB 2.155 29.167 27.740 -1.213 0.000 2.256 296 C HN 0.516 nan 8.230 nan 0.000 0.489 297 R N 1.186 121.438 120.500 -0.414 0.000 2.604 297 R HA 0.753 5.096 4.340 0.005 0.000 0.281 297 R C -2.429 174.018 176.300 0.245 0.000 1.020 297 R CA -0.466 55.671 56.100 0.062 0.000 0.899 297 R CB 1.760 32.160 30.300 0.166 0.000 1.205 297 R HN 0.745 nan 8.270 nan 0.000 0.450 298 L N 2.669 124.172 121.223 0.466 0.000 2.410 298 L HA 0.648 4.991 4.340 0.005 0.000 0.270 298 L C -0.265 176.778 176.870 0.288 0.000 0.983 298 L CA -0.210 54.913 54.840 0.471 0.000 0.822 298 L CB 2.070 44.511 42.059 0.637 0.000 1.285 298 L HN 0.772 nan 8.230 nan 0.000 0.409 299 G N 4.024 112.925 108.800 0.168 0.000 2.539 299 G HA2 0.549 4.512 3.960 0.005 0.000 0.258 299 G HA3 0.549 4.512 3.960 0.005 0.000 0.258 299 G C -1.058 173.851 174.900 0.016 0.000 1.202 299 G CA -0.357 44.770 45.100 0.045 0.000 0.851 299 G HN 0.911 nan 8.290 nan 0.000 0.556 300 L N -1.198 119.994 121.223 -0.051 0.000 2.393 300 L HA 0.771 5.114 4.340 0.005 0.000 0.260 300 L C -0.493 176.295 176.870 -0.138 0.000 1.002 300 L CA -1.205 53.597 54.840 -0.064 0.000 0.818 300 L CB 1.606 43.655 42.059 -0.017 0.000 1.369 300 L HN 0.368 nan 8.230 nan 0.000 0.412 301 L N 0.042 121.195 121.223 -0.118 0.000 2.544 301 L HA 0.484 4.827 4.340 0.005 0.000 0.256 301 L C 1.690 178.554 176.870 -0.010 0.000 1.097 301 L CA -0.198 54.556 54.840 -0.144 0.000 0.812 301 L CB 1.610 43.609 42.059 -0.101 0.000 1.440 301 L HN 0.964 nan 8.230 nan 0.000 0.496 302 T N -3.403 111.222 114.554 0.118 0.000 2.915 302 T HA -0.092 4.261 4.350 0.005 0.000 0.269 302 T C 1.423 176.201 174.700 0.129 0.000 1.071 302 T CA 0.992 63.197 62.100 0.175 0.000 1.132 302 T CB -0.481 68.604 68.868 0.362 0.000 0.878 302 T HN 0.776 nan 8.240 nan 0.000 0.479 303 G N 0.885 109.750 108.800 0.109 0.000 2.880 303 G HA2 0.143 4.106 3.960 0.005 0.000 0.209 303 G HA3 0.143 4.106 3.960 0.005 0.000 0.209 303 G C 0.029 174.954 174.900 0.042 0.000 1.157 303 G CA -0.236 44.908 45.100 0.074 0.000 0.779 303 G HN 0.440 nan 8.290 nan 0.000 0.539 304 D N 0.579 120.996 120.400 0.028 0.000 2.294 304 D HA 0.434 5.077 4.640 0.005 0.000 0.250 304 D C 0.525 176.828 176.300 0.005 0.000 1.058 304 D CA 0.038 54.046 54.000 0.014 0.000 0.950 304 D CB 1.689 42.492 40.800 0.005 0.000 1.158 304 D HN 0.155 nan 8.370 nan 0.000 0.453 305 T N -2.777 111.777 114.554 0.001 0.000 2.950 305 T HA 0.439 4.792 4.350 0.005 0.000 0.288 305 T C -2.139 172.550 174.700 -0.018 0.000 1.035 305 T CA -1.946 60.148 62.100 -0.011 0.000 1.028 305 T CB 2.081 70.942 68.868 -0.011 0.000 1.109 305 T HN -0.099 nan 8.240 nan 0.000 0.514 306 P HA -0.044 nan 4.420 nan 0.000 0.218 306 P C 1.385 178.635 177.300 -0.083 0.000 1.149 306 P CA 0.923 63.995 63.100 -0.046 0.000 0.817 306 P CB 0.067 31.736 31.700 -0.051 0.000 0.785 307 Q N -0.132 119.621 119.800 -0.079 0.000 2.119 307 Q HA -0.142 4.201 4.340 0.005 0.000 0.201 307 Q C 2.054 178.022 176.000 -0.053 0.000 0.972 307 Q CA 1.491 57.237 55.803 -0.095 0.000 0.847 307 Q CB -0.854 27.845 28.738 -0.064 0.000 0.903 307 Q HN 0.406 nan 8.270 nan 0.000 0.433 308 E N 0.428 120.616 120.200 -0.020 0.000 2.077 308 E HA -0.038 4.315 4.350 0.005 0.000 0.193 308 E C 0.600 177.221 176.600 0.035 0.000 0.989 308 E CA 0.583 56.989 56.400 0.010 0.000 0.800 308 E CB -0.128 29.581 29.700 0.017 0.000 0.746 308 E HN 0.337 nan 8.360 nan 0.000 0.452 312 G N 1.986 110.837 108.800 0.084 0.000 2.402 312 G HA2 -0.133 3.830 3.960 0.005 0.000 0.216 312 G HA3 -0.133 3.830 3.960 0.005 0.000 0.216 312 G C 1.509 176.356 174.900 -0.088 0.000 1.162 312 G CA 0.953 46.098 45.100 0.075 0.000 0.777 312 G HN 0.140 nan 8.290 nan 0.000 0.539 313 I N 0.570 121.185 120.570 0.074 0.000 2.163 313 I HA -0.183 3.990 4.170 0.005 0.000 0.243 313 I C 2.788 178.893 176.117 -0.019 0.000 1.085 313 I CA 1.398 62.729 61.300 0.052 0.000 1.347 313 I CB -0.218 37.792 38.000 0.016 0.000 1.044 313 I HN 0.249 nan 8.210 nan 0.000 0.408 314 E N 0.533 120.761 120.200 0.047 0.000 2.077 314 E HA -0.279 4.074 4.350 0.005 0.000 0.193 314 E C 2.159 178.722 176.600 -0.061 0.000 0.989 314 E CA 1.186 57.601 56.400 0.024 0.000 0.800 314 E CB -0.080 29.682 29.700 0.104 0.000 0.746 314 E HN 0.354 nan 8.360 nan 0.000 0.452 315 K N 0.671 121.005 120.400 -0.111 0.000 2.057 315 K HA -0.168 4.155 4.320 0.005 0.000 0.206 315 K C 2.327 178.752 176.600 -0.292 0.000 1.050 315 K CA 1.344 57.532 56.287 -0.164 0.000 0.935 315 K CB -0.312 32.100 32.500 -0.147 0.000 0.715 315 K HN 0.198 nan 8.250 nan 0.000 0.439 316 C N 0.945 119.930 119.300 -0.525 0.000 2.413 316 C HA -0.118 4.345 4.460 0.005 0.000 0.276 316 C C 2.568 177.229 174.990 -0.549 0.000 1.236 316 C CA 0.949 59.502 59.018 -0.774 0.000 1.735 316 C CB -1.016 25.854 27.740 -1.450 0.000 2.031 316 C HN 0.665 nan 8.230 nan 0.000 0.474 317 L N 2.101 123.127 121.223 -0.329 0.000 2.017 317 L HA 0.059 4.402 4.340 0.005 0.000 0.208 317 L C 2.666 179.498 176.870 -0.063 0.000 1.073 317 L CA 2.675 57.478 54.840 -0.062 0.000 0.745 317 L CB -1.106 41.018 42.059 0.108 0.000 0.894 317 L HN 0.382 nan 8.230 nan 0.000 0.432 318 A N -0.705 122.069 122.820 -0.078 0.000 1.883 318 A HA -0.236 4.088 4.320 0.005 0.000 0.217 318 A C 1.997 179.549 177.584 -0.053 0.000 1.186 318 A CA 1.961 53.969 52.037 -0.048 0.000 0.624 318 A CB -0.942 18.031 19.000 -0.044 0.000 0.822 318 A HN 0.556 nan 8.150 nan 0.000 0.444 319 D N -0.009 120.333 120.400 -0.097 0.000 2.144 319 D HA -0.039 4.605 4.640 0.005 0.000 0.199 319 D C 2.067 178.336 176.300 -0.052 0.000 0.984 319 D CA 1.495 55.444 54.000 -0.085 0.000 0.834 319 D CB -0.342 40.381 40.800 -0.129 0.000 0.955 319 D HN 0.457 nan 8.370 nan 0.000 0.465 320 A N 0.658 123.438 122.820 -0.067 0.000 2.067 320 A HA -0.111 4.212 4.320 0.005 0.000 0.217 320 A C 2.032 179.711 177.584 0.159 0.000 1.156 320 A CA 0.626 52.673 52.037 0.016 0.000 0.683 320 A CB -0.192 18.756 19.000 -0.087 0.000 0.808 320 A HN 0.097 nan 8.150 nan 0.000 0.455 321 Q N -0.180 119.667 119.800 0.079 0.000 2.124 321 Q HA -0.137 4.207 4.340 0.005 0.000 0.202 321 Q C 2.281 178.306 176.000 0.043 0.000 0.977 321 Q CA 1.494 57.339 55.803 0.068 0.000 0.850 321 Q CB -0.526 28.234 28.738 0.037 0.000 0.901 321 Q HN 0.653 nan 8.270 nan 0.000 0.429 322 A N 1.443 124.284 122.820 0.035 0.000 2.067 322 A HA -0.097 4.226 4.320 0.005 0.000 0.219 322 A C 2.054 179.650 177.584 0.021 0.000 1.158 322 A CA 1.666 53.714 52.037 0.018 0.000 0.661 322 A CB -0.476 18.529 19.000 0.009 0.000 0.801 322 A HN 0.477 nan 8.150 nan 0.000 0.452 323 T N -2.957 111.634 114.554 0.061 0.000 3.163 323 T HA 0.201 4.554 4.350 0.005 0.000 0.252 323 T C -0.022 174.622 174.700 -0.093 0.000 1.056 323 T CA 0.100 62.236 62.100 0.059 0.000 0.947 323 T CB -0.068 68.905 68.868 0.174 0.000 1.016 323 T HN 0.351 nan 8.240 nan 0.000 0.554 324 D N 0.015 120.306 120.400 -0.183 0.000 2.787 324 D HA 0.341 4.984 4.640 0.005 0.000 0.246 324 D C 0.366 176.579 176.300 -0.145 0.000 1.150 324 D CA -0.428 53.373 54.000 -0.332 0.000 0.864 324 D CB 2.653 43.102 40.800 -0.585 0.000 1.481 324 D HN -0.019 nan 8.370 nan 0.000 0.509 325 S N 2.229 117.862 115.700 -0.111 0.000 2.356 325 S HA -0.134 4.339 4.470 0.005 0.000 0.223 325 S C 2.221 176.795 174.600 -0.043 0.000 1.032 325 S CA 1.680 59.845 58.200 -0.058 0.000 1.005 325 S CB -0.566 62.609 63.200 -0.041 0.000 0.867 325 S HN 0.641 nan 8.310 nan 0.000 0.449 326 F N 1.293 121.214 119.950 -0.049 0.000 2.171 326 F HA 0.124 4.654 4.527 0.005 0.000 0.300 326 F C 2.166 177.958 175.800 -0.013 0.000 1.090 326 F CA 1.224 59.210 58.000 -0.022 0.000 1.293 326 F CB -1.177 37.812 39.000 -0.018 0.000 1.013 326 F HN 0.217 nan 8.300 nan 0.000 0.486 327 L N -0.928 120.278 121.223 -0.028 0.000 2.375 327 L HA -0.080 4.263 4.340 0.005 0.000 0.215 327 L C 2.600 179.469 176.870 -0.000 0.000 1.108 327 L CA 0.962 55.800 54.840 -0.003 0.000 0.830 327 L CB -0.524 41.539 42.059 0.007 0.000 0.959 327 L HN 0.365 nan 8.230 nan 0.000 0.457 328 S N -0.257 115.435 115.700 -0.013 0.000 2.406 328 S HA -0.158 4.316 4.470 0.005 0.000 0.228 328 S C 1.791 176.391 174.600 0.000 0.000 1.020 328 S CA 1.122 59.319 58.200 -0.006 0.000 0.965 328 S CB 0.056 63.249 63.200 -0.012 0.000 0.798 328 S HN 0.315 nan 8.310 nan 0.000 0.488 329 E N 1.265 121.466 120.200 0.001 0.000 2.415 329 E HA 0.140 4.493 4.350 0.005 0.000 0.197 329 E C -0.492 176.116 176.600 0.013 0.000 1.007 329 E CA 0.310 56.714 56.400 0.006 0.000 0.890 329 E CB 0.201 29.904 29.700 0.006 0.000 0.891 329 E HN 0.456 nan 8.360 nan 0.000 0.496 330 N N 1.151 119.860 118.700 0.015 0.000 2.752 330 N HA 0.221 4.964 4.740 0.005 0.000 0.260 330 N C -2.786 172.741 175.510 0.027 0.000 1.562 330 N CA -1.264 51.800 53.050 0.024 0.000 0.788 330 N CB 1.628 40.134 38.487 0.032 0.000 1.192 330 N HN -0.046 nan 8.380 nan 0.000 0.503 331 P HA 0.033 nan 4.420 nan 0.000 0.265 331 P C -0.299 177.021 177.300 0.034 0.000 1.193 331 P CA -0.036 63.080 63.100 0.027 0.000 0.765 331 P CB 0.680 32.392 31.700 0.019 0.000 0.823 332 A N 3.410 126.257 122.820 0.045 0.000 2.425 332 A HA 0.156 4.480 4.320 0.005 0.000 0.249 332 A C 0.353 177.954 177.584 0.028 0.000 1.084 332 A CA -0.276 51.792 52.037 0.050 0.000 0.781 332 A CB -0.179 18.867 19.000 0.077 0.000 1.019 332 A HN 0.548 nan 8.150 nan 0.000 0.490 333 E N 0.101 120.312 120.200 0.018 0.000 2.266 333 E HA 0.385 4.738 4.350 0.005 0.000 0.277 333 E C -1.148 175.426 176.600 -0.045 0.000 1.018 333 E CA -0.570 55.821 56.400 -0.015 0.000 0.840 333 E CB 1.464 31.158 29.700 -0.011 0.000 1.082 333 E HN 0.469 nan 8.360 nan 0.000 0.395 334 L N 3.825 124.976 121.223 -0.120 0.000 2.296 334 L HA 0.332 4.675 4.340 0.005 0.000 0.286 334 L C -1.300 175.358 176.870 -0.353 0.000 1.023 334 L CA -0.620 54.073 54.840 -0.245 0.000 0.812 334 L CB 1.509 43.344 42.059 -0.373 0.000 1.223 334 L HN 0.246 nan 8.230 nan 0.000 0.421 335 V N 4.802 124.549 119.914 -0.280 0.000 2.448 335 V HA 0.315 4.438 4.120 0.005 0.000 0.295 335 V C -0.826 175.168 176.094 -0.167 0.000 1.025 335 V CA -0.577 61.599 62.300 -0.207 0.000 0.859 335 V CB 1.379 33.175 31.823 -0.044 0.000 0.988 335 V HN 0.751 nan 8.190 nan 0.000 0.431 336 W N 3.406 124.800 121.300 0.157 0.000 2.546 336 W HA 0.343 5.008 4.660 0.009 0.000 0.323 336 W C 1.191 177.819 176.519 0.182 0.000 1.272 336 W CA -0.387 57.072 57.345 0.191 0.000 1.404 336 W CB 0.872 30.422 29.460 0.150 0.000 1.411 336 W HN 0.737 nan 8.180 nan 0.000 0.480 337 S N 1.652 117.623 115.700 0.451 0.000 2.539 337 S HA 0.622 5.095 4.470 0.005 0.000 0.221 337 S C 0.714 175.568 174.600 0.423 0.000 0.987 337 S CA 0.106 58.510 58.200 0.341 0.000 0.929 337 S CB 0.569 63.913 63.200 0.239 0.000 0.832 337 S HN 0.644 nan 8.310 nan 0.000 0.492 338 G N 0.915 109.950 108.800 0.392 0.000 2.609 338 G HA2 0.329 4.293 3.960 0.005 0.000 0.082 338 G HA3 0.329 4.293 3.960 0.005 0.000 0.082 338 G C -1.290 173.594 174.900 -0.026 0.000 1.075 338 G CA -0.920 44.225 45.100 0.076 0.000 1.172 338 G HN 0.153 nan 8.290 nan 0.000 0.532 339 F N 2.086 121.855 119.950 -0.301 0.000 2.604 339 F HA 0.244 4.774 4.527 0.005 0.000 0.390 339 F C 1.359 177.151 175.800 -0.013 0.000 1.053 339 F CA 1.113 58.984 58.000 -0.215 0.000 1.256 339 F CB 0.333 39.131 39.000 -0.336 0.000 0.996 339 F HN 0.223 nan 8.300 nan 0.000 0.564 340 Q N 2.473 122.390 119.800 0.194 0.000 2.928 340 Q HA 0.515 4.858 4.340 0.005 0.000 0.353 340 Q C -0.628 175.407 176.000 0.058 0.000 0.870 340 Q CA -0.434 55.418 55.803 0.081 0.000 0.963 340 Q CB 1.269 30.002 28.738 -0.009 0.000 1.419 340 Q HN 0.646 nan 8.270 nan 0.000 0.396 341 A N 1.066 123.909 122.820 0.039 0.000 2.274 341 A HA 0.356 4.679 4.320 0.005 0.000 0.309 341 A C -0.249 177.270 177.584 -0.108 0.000 1.226 341 A CA -0.574 51.432 52.037 -0.051 0.000 0.853 341 A CB 0.580 19.483 19.000 -0.162 0.000 1.146 341 A HN 0.296 nan 8.150 nan 0.000 0.518 342 D N 3.657 123.974 120.400 -0.138 0.000 2.423 342 D HA 0.208 4.851 4.640 0.005 0.000 0.238 342 D C -1.928 174.290 176.300 -0.136 0.000 1.142 342 D CA -0.186 53.739 54.000 -0.125 0.000 0.884 342 D CB 0.725 41.443 40.800 -0.136 0.000 1.199 342 D HN 0.367 nan 8.370 nan 0.000 0.438 343 P HA 0.355 nan 4.420 nan 0.000 0.277 343 P C -1.372 175.889 177.300 -0.066 0.000 1.271 343 P CA -0.482 62.572 63.100 -0.076 0.000 0.795 343 P CB 0.938 32.617 31.700 -0.035 0.000 1.101 344 A N -0.386 122.401 122.820 -0.054 0.000 2.594 344 A HA 0.626 4.949 4.320 0.005 0.000 0.295 344 A C -1.544 175.972 177.584 -0.113 0.000 1.071 344 A CA -0.548 51.447 52.037 -0.070 0.000 0.685 344 A CB 1.331 20.282 19.000 -0.081 0.000 1.285 344 A HN 0.250 nan 8.150 nan 0.000 0.405 345 V N 0.275 120.102 119.914 -0.145 0.000 2.638 345 V HA 0.379 4.502 4.120 0.005 0.000 0.306 345 V C -0.311 175.654 176.094 -0.214 0.000 1.052 345 V CA -0.674 61.449 62.300 -0.295 0.000 0.885 345 V CB 1.568 33.200 31.823 -0.318 0.000 0.999 345 V HN 1.133 nan 8.190 nan 0.000 0.424 346 C N 5.620 124.761 119.300 -0.265 0.000 2.252 346 C HA 0.321 4.784 4.460 0.005 0.000 0.342 346 C C 0.667 175.555 174.990 -0.169 0.000 1.110 346 C CA -0.741 58.172 59.018 -0.176 0.000 1.581 346 C CB -1.363 26.277 27.740 -0.167 0.000 2.087 346 C HN 0.823 nan 8.230 nan 0.000 0.500 347 E N 7.034 127.187 120.200 -0.077 0.000 2.417 347 E HA 0.140 4.494 4.350 0.005 0.000 0.261 347 E C -1.690 174.917 176.600 0.011 0.000 1.000 347 E CA -0.838 55.562 56.400 0.000 0.000 0.919 347 E CB 0.372 30.102 29.700 0.049 0.000 0.955 347 E HN 0.637 nan 8.360 nan 0.000 0.455 348 P HA 0.078 nan 4.420 nan 0.000 0.272 348 P C 0.686 178.016 177.300 0.050 0.000 1.230 348 P CA 0.096 63.222 63.100 0.045 0.000 0.788 348 P CB 0.630 32.384 31.700 0.090 0.000 0.949 349 G N -0.344 108.480 108.800 0.040 0.000 2.175 349 G HA2 -0.128 3.836 3.960 0.005 0.000 0.244 349 G HA3 -0.128 3.836 3.960 0.005 0.000 0.244 349 G C 0.505 175.436 174.900 0.051 0.000 0.982 349 G CA -0.128 44.998 45.100 0.045 0.000 0.641 349 G HN 0.905 nan 8.290 nan 0.000 0.527 350 G N -0.668 108.161 108.800 0.049 0.000 2.467 350 G HA2 0.549 4.512 3.960 0.005 0.000 0.257 350 G HA3 0.549 4.512 3.960 0.005 0.000 0.257 350 G C 1.198 176.155 174.900 0.095 0.000 1.227 350 G CA 0.296 45.438 45.100 0.070 0.000 0.835 350 G HN 0.706 nan 8.290 nan 0.000 0.556 351 V N 2.345 122.345 119.914 0.144 0.000 2.343 351 V HA -0.238 3.885 4.120 0.005 0.000 0.247 351 V C 3.221 179.483 176.094 0.280 0.000 1.051 351 V CA 2.496 64.917 62.300 0.201 0.000 1.036 351 V CB -1.011 30.945 31.823 0.221 0.000 0.654 351 V HN 0.860 nan 8.190 nan 0.000 0.451 352 A N -0.192 122.788 122.820 0.265 0.000 1.892 352 A HA -0.330 3.993 4.320 0.005 0.000 0.218 352 A C 2.298 179.932 177.584 0.083 0.000 1.188 352 A CA 2.273 54.345 52.037 0.059 0.000 0.631 352 A CB -0.594 18.254 19.000 -0.252 0.000 0.822 352 A HN 0.646 nan 8.150 nan 0.000 0.447 353 E N -0.432 119.781 120.200 0.021 0.000 2.110 353 E HA -0.238 4.115 4.350 0.005 0.000 0.193 353 E C 1.267 177.884 176.600 0.028 0.000 0.988 353 E CA 1.330 57.717 56.400 -0.022 0.000 0.804 353 E CB -0.125 29.553 29.700 -0.037 0.000 0.745 353 E HN 0.560 nan 8.360 nan 0.000 0.458 354 D N -0.028 120.418 120.400 0.078 0.000 2.097 354 D HA -0.144 4.499 4.640 0.005 0.000 0.195 354 D C 2.063 178.432 176.300 0.115 0.000 0.989 354 D CA 1.104 55.154 54.000 0.083 0.000 0.827 354 D CB -0.246 40.606 40.800 0.088 0.000 0.966 354 D HN 0.115 nan 8.370 nan 0.000 0.456 355 V N 1.135 121.161 119.914 0.187 0.000 2.343 355 V HA -0.212 3.911 4.120 0.005 0.000 0.247 355 V C 2.474 178.736 176.094 0.279 0.000 1.051 355 V CA 1.080 63.511 62.300 0.218 0.000 1.036 355 V CB -0.449 31.522 31.823 0.248 0.000 0.654 355 V HN 0.135 nan 8.190 nan 0.000 0.451 356 L N -0.098 121.302 121.223 0.295 0.000 2.141 356 L HA -0.120 4.224 4.340 0.005 0.000 0.209 356 L C 2.383 179.237 176.870 -0.028 0.000 1.094 356 L CA 2.247 57.120 54.840 0.055 0.000 0.763 356 L CB -0.874 40.971 42.059 -0.357 0.000 0.908 356 L HN 0.323 nan 8.230 nan 0.000 0.437 357 T N -0.313 114.242 114.554 0.002 0.000 2.746 357 T HA -0.128 4.226 4.350 0.005 0.000 0.267 357 T C 1.871 176.630 174.700 0.097 0.000 1.039 357 T CA 1.345 63.458 62.100 0.022 0.000 1.142 357 T CB -0.394 68.483 68.868 0.015 0.000 0.866 357 T HN 0.530 nan 8.240 nan 0.000 0.444 358 A N 1.206 124.084 122.820 0.096 0.000 1.897 358 A HA 0.312 4.635 4.320 0.005 0.000 0.215 358 A C 2.618 180.269 177.584 0.112 0.000 1.181 358 A CA 1.562 53.656 52.037 0.094 0.000 0.620 358 A CB -0.998 18.047 19.000 0.075 0.000 0.821 358 A HN 0.480 nan 8.150 nan 0.000 0.443 359 A N -0.764 122.139 122.820 0.140 0.000 1.902 359 A HA -0.189 4.134 4.320 0.005 0.000 0.217 359 A C 2.011 179.708 177.584 0.188 0.000 1.181 359 A CA 2.109 54.240 52.037 0.156 0.000 0.623 359 A CB -0.922 18.210 19.000 0.221 0.000 0.818 359 A HN 0.759 nan 8.150 nan 0.000 0.443 360 H N -0.107 119.028 119.070 0.108 0.000 2.321 360 H HA -0.126 4.433 4.556 0.005 0.000 0.300 360 H C 2.089 177.550 175.328 0.221 0.000 1.087 360 H CA 2.216 58.390 56.048 0.210 0.000 1.319 360 H CB -0.077 29.728 29.762 0.072 0.000 1.379 360 H HN 0.465 nan 8.280 nan 0.000 0.501 361 K N -0.010 120.509 120.400 0.198 0.000 2.020 361 K HA -0.197 4.126 4.320 0.005 0.000 0.212 361 K C 2.312 178.940 176.600 0.047 0.000 1.050 361 K CA 1.393 57.747 56.287 0.113 0.000 0.929 361 K CB -0.411 32.150 32.500 0.102 0.000 0.714 361 K HN 0.372 nan 8.250 nan 0.000 0.443 362 A N 0.771 123.619 122.820 0.047 0.000 1.902 362 A HA -0.111 4.212 4.320 0.005 0.000 0.217 362 A C 2.272 179.833 177.584 -0.039 0.000 1.181 362 A CA 2.033 54.075 52.037 0.008 0.000 0.623 362 A CB -0.663 18.347 19.000 0.017 0.000 0.818 362 A HN 0.530 nan 8.150 nan 0.000 0.443 363 A N -2.011 120.784 122.820 -0.041 0.000 1.898 363 A HA 0.260 4.583 4.320 0.005 0.000 0.214 363 A C 1.669 179.006 177.584 -0.413 0.000 1.183 363 A CA 1.241 53.156 52.037 -0.203 0.000 0.622 363 A CB -0.360 18.541 19.000 -0.164 0.000 0.824 363 A HN 0.470 nan 8.150 nan 0.000 0.444 364 F N -1.656 118.116 119.950 -0.297 0.000 2.706 364 F HA 0.247 4.777 4.527 0.005 0.000 0.308 364 F C 0.751 176.429 175.800 -0.202 0.000 1.095 364 F CA -0.000 57.804 58.000 -0.327 0.000 1.244 364 F CB 0.110 38.762 39.000 -0.580 0.000 1.063 364 F HN 0.238 nan 8.300 nan 0.000 0.582 365 N N 1.240 119.941 118.700 0.001 0.000 2.714 365 N HA -0.172 4.571 4.740 0.005 0.000 0.253 365 N C -0.808 174.730 175.510 0.046 0.000 1.024 365 N CA 0.721 53.779 53.050 0.014 0.000 0.726 365 N CB -0.827 37.654 38.487 -0.010 0.000 0.908 365 N HN 0.431 nan 8.380 nan 0.000 0.542 366 A N -0.430 122.434 122.820 0.074 0.000 2.608 366 A HA 0.735 5.058 4.320 0.005 0.000 0.292 366 A C -2.880 174.823 177.584 0.198 0.000 1.066 366 A CA -0.936 51.169 52.037 0.114 0.000 0.676 366 A CB 1.432 20.507 19.000 0.125 0.000 1.277 366 A HN 0.127 nan 8.150 nan 0.000 0.413 367 P HA 0.398 nan 4.420 nan 0.000 0.274 367 P C -0.707 176.663 177.300 0.118 0.000 1.231 367 P CA -0.294 62.891 63.100 0.142 0.000 0.790 367 P CB 0.708 32.447 31.700 0.065 0.000 0.951 368 L N 3.157 124.363 121.223 -0.029 0.000 2.313 368 L HA 0.243 4.586 4.340 0.005 0.000 0.282 368 L C -0.244 176.522 176.870 -0.173 0.000 1.092 368 L CA 0.365 54.997 54.840 -0.347 0.000 0.831 368 L CB -0.595 41.243 42.059 -0.368 0.000 1.159 368 L HN 0.210 nan 8.230 nan 0.000 0.442 369 D N 4.195 124.498 120.400 -0.162 0.000 2.229 369 D HA 0.621 5.264 4.640 0.005 0.000 0.249 369 D C -0.477 175.768 176.300 -0.092 0.000 1.027 369 D CA -0.102 53.844 54.000 -0.089 0.000 0.923 369 D CB 1.758 42.522 40.800 -0.061 0.000 1.174 369 D HN 0.693 nan 8.370 nan 0.000 0.443 370 A N 1.763 124.542 122.820 -0.068 0.000 2.337 370 A HA 0.757 5.080 4.320 0.005 0.000 0.329 370 A C -0.093 177.452 177.584 -0.066 0.000 1.146 370 A CA -0.652 51.341 52.037 -0.073 0.000 0.800 370 A CB 1.182 20.142 19.000 -0.067 0.000 1.220 370 A HN 0.453 nan 8.150 nan 0.000 0.472 371 R N 0.911 121.364 120.500 -0.078 0.000 2.808 371 R HA 0.577 4.921 4.340 0.005 0.000 0.272 371 R C -1.243 174.995 176.300 -0.103 0.000 0.995 371 R CA -0.819 55.237 56.100 -0.072 0.000 0.917 371 R CB 1.793 32.062 30.300 -0.051 0.000 1.217 371 R HN 0.684 nan 8.270 nan 0.000 0.471 372 L N 0.313 121.472 121.223 -0.106 0.000 2.399 372 L HA 0.457 4.801 4.340 0.005 0.000 0.265 372 L C 0.275 177.159 176.870 0.024 0.000 1.089 372 L CA -0.388 54.364 54.840 -0.146 0.000 0.802 372 L CB 1.625 43.487 42.059 -0.328 0.000 1.180 372 L HN 0.468 nan 8.230 nan 0.000 0.454 373 S N -0.920 114.873 115.700 0.155 0.000 2.614 373 S HA 0.311 4.784 4.470 0.005 0.000 0.288 373 S C 0.273 174.997 174.600 0.208 0.000 1.137 373 S CA -0.554 57.731 58.200 0.141 0.000 0.992 373 S CB 1.351 64.581 63.200 0.051 0.000 1.026 373 S HN 0.721 nan 8.310 nan 0.000 0.486 374 T N 1.587 116.211 114.554 0.117 0.000 3.235 374 T HA 0.575 4.928 4.350 0.005 0.000 0.251 374 T C 0.412 175.084 174.700 -0.046 0.000 1.060 374 T CA 0.036 62.141 62.100 0.007 0.000 0.949 374 T CB -0.047 68.831 68.868 0.017 0.000 1.020 374 T HN 0.730 nan 8.240 nan 0.000 0.564 375 A N 1.364 124.158 122.820 -0.043 0.000 2.355 375 A HA 0.796 5.120 4.320 0.005 0.000 0.324 375 A C 0.270 177.792 177.584 -0.104 0.000 1.117 375 A CA -0.861 51.128 52.037 -0.081 0.000 0.785 375 A CB 1.426 20.380 19.000 -0.076 0.000 1.254 375 A HN 0.718 nan 8.150 nan 0.000 0.453 376 V N 0.679 120.482 119.914 -0.185 0.000 3.185 376 V HA 0.668 4.791 4.120 0.005 0.000 0.305 376 V C -0.214 175.811 176.094 -0.115 0.000 1.090 376 V CA 0.043 62.211 62.300 -0.219 0.000 1.107 376 V CB 0.793 32.342 31.823 -0.456 0.000 1.061 376 V HN 1.350 nan 8.190 nan 0.000 0.480 377 N N -0.746 117.910 118.700 -0.073 0.000 2.825 377 N HA 0.383 5.126 4.740 0.005 0.000 0.253 377 N C -0.387 175.157 175.510 0.058 0.000 1.426 377 N CA -0.579 52.483 53.050 0.020 0.000 0.851 377 N CB 1.195 39.709 38.487 0.046 0.000 1.470 377 N HN 0.421 nan 8.380 nan 0.000 0.517 378 D N -0.818 119.683 120.400 0.168 0.000 2.363 378 D HA -0.047 4.596 4.640 0.005 0.000 0.226 378 D C 1.166 177.683 176.300 0.362 0.000 1.020 378 D CA 1.220 55.412 54.000 0.320 0.000 0.892 378 D CB -0.409 40.633 40.800 0.403 0.000 0.900 378 D HN 0.782 nan 8.370 nan 0.000 0.531 379 T N -0.761 113.913 114.554 0.199 0.000 2.929 379 T HA -0.205 4.149 4.350 0.005 0.000 0.271 379 T C 1.889 176.708 174.700 0.198 0.000 1.085 379 T CA 0.682 62.905 62.100 0.206 0.000 1.125 379 T CB -0.259 68.640 68.868 0.052 0.000 0.874 379 T HN 0.344 nan 8.240 nan 0.000 0.494 380 R N 0.263 120.775 120.500 0.019 0.000 2.117 380 R HA -0.180 4.163 4.340 0.005 0.000 0.243 380 R C 1.873 178.099 176.300 -0.123 0.000 1.143 380 R CA 1.719 57.742 56.100 -0.129 0.000 0.968 380 R CB -1.119 28.989 30.300 -0.318 0.000 0.863 380 R HN 0.446 nan 8.270 nan 0.000 0.444 381 Y N 0.453 120.810 120.300 0.095 0.000 2.200 381 Y HA -0.116 4.437 4.550 0.005 0.000 0.290 381 Y C 2.185 178.118 175.900 0.056 0.000 1.137 381 Y CA 1.220 59.325 58.100 0.008 0.000 1.163 381 Y CB -0.682 37.679 38.460 -0.166 0.000 0.988 381 Y HN -0.034 nan 8.280 nan 0.000 0.518 382 Y N -0.295 120.167 120.300 0.270 0.000 2.145 382 Y HA -0.265 4.288 4.550 0.005 0.000 0.286 382 Y C 2.793 178.808 175.900 0.192 0.000 1.145 382 Y CA 1.582 59.816 58.100 0.223 0.000 1.148 382 Y CB -0.683 37.860 38.460 0.139 0.000 0.981 382 Y HN 0.161 nan 8.280 nan 0.000 0.507 383 S N -1.188 114.670 115.700 0.263 0.000 2.387 383 S HA -0.077 4.396 4.470 0.005 0.000 0.221 383 S C 1.970 176.630 174.600 0.101 0.000 1.041 383 S CA 0.898 59.192 58.200 0.156 0.000 0.959 383 S CB -0.957 62.299 63.200 0.093 0.000 0.843 383 S HN 0.135 nan 8.310 nan 0.000 0.488 384 V N 2.991 122.944 119.914 0.064 0.000 2.307 384 V HA -0.103 4.021 4.120 0.005 0.000 0.245 384 V C 2.121 178.221 176.094 0.010 0.000 1.045 384 V CA 2.136 64.447 62.300 0.019 0.000 1.024 384 V CB -0.637 31.171 31.823 -0.025 0.000 0.651 384 V HN 0.499 nan 8.190 nan 0.000 0.449 385 D N -2.054 118.365 120.400 0.032 0.000 2.327 385 D HA 0.013 4.656 4.640 0.005 0.000 0.205 385 D C 1.254 177.310 176.300 -0.407 0.000 0.989 385 D CA 0.862 54.792 54.000 -0.117 0.000 0.873 385 D CB 0.383 41.181 40.800 -0.002 0.000 0.955 385 D HN 0.548 nan 8.370 nan 0.000 0.515 386 Y N -0.346 120.001 120.300 0.080 0.000 2.588 386 Y HA 0.299 4.852 4.550 0.005 0.000 0.247 386 Y C 1.453 177.411 175.900 0.096 0.000 1.157 386 Y CA -0.153 57.996 58.100 0.083 0.000 1.215 386 Y CB 1.133 39.633 38.460 0.067 0.000 1.245 386 Y HN -0.064 nan 8.280 nan 0.000 0.534 387 G N 1.658 110.555 108.800 0.162 0.000 2.258 387 G HA2 -0.322 3.641 3.960 0.005 0.000 0.274 387 G HA3 -0.322 3.641 3.960 0.005 0.000 0.274 387 G C -0.041 174.962 174.900 0.172 0.000 1.021 387 G CA 0.315 45.496 45.100 0.136 0.000 0.798 387 G HN 0.377 nan 8.290 nan 0.000 0.507 388 I N 1.114 121.818 120.570 0.222 0.000 2.304 388 I HA 0.250 4.424 4.170 0.005 0.000 0.291 388 I C -1.857 174.363 176.117 0.172 0.000 1.018 388 I CA -2.473 58.963 61.300 0.226 0.000 1.260 388 I CB 1.467 39.651 38.000 0.307 0.000 1.390 388 I HN -0.152 nan 8.210 nan 0.000 0.475 389 P HA 0.013 nan 4.420 nan 0.000 0.261 389 P C -0.907 176.398 177.300 0.008 0.000 1.173 389 P CA 0.197 63.336 63.100 0.065 0.000 0.760 389 P CB 0.532 32.276 31.700 0.072 0.000 0.783 390 A N 4.109 126.915 122.820 -0.023 0.000 2.393 390 A HA 0.738 5.061 4.320 0.005 0.000 0.306 390 A C -1.274 176.238 177.584 -0.119 0.000 1.050 390 A CA -0.619 51.376 52.037 -0.070 0.000 0.724 390 A CB 0.971 19.977 19.000 0.010 0.000 1.248 390 A HN 0.440 nan 8.150 nan 0.000 0.424 391 L N 1.483 122.599 121.223 -0.180 0.000 2.381 391 L HA 0.480 4.824 4.340 0.005 0.000 0.274 391 L C -0.726 176.062 176.870 -0.136 0.000 0.988 391 L CA -0.570 54.155 54.840 -0.192 0.000 0.824 391 L CB 1.953 43.814 42.059 -0.330 0.000 1.263 391 L HN 0.745 nan 8.230 nan 0.000 0.410 392 C N 4.255 123.510 119.300 -0.075 0.000 2.264 392 C HA 0.666 5.129 4.460 0.005 0.000 0.324 392 C C -0.933 174.087 174.990 0.049 0.000 1.267 392 C CA -0.424 58.581 59.018 -0.021 0.000 1.618 392 C CB -0.405 27.323 27.740 -0.020 0.000 2.278 392 C HN 0.743 nan 8.230 nan 0.000 0.499 393 Y N 4.833 125.070 120.300 -0.106 0.000 2.376 393 Y HA 0.616 5.169 4.550 0.005 0.000 0.321 393 Y C -0.298 175.583 175.900 -0.032 0.000 1.189 393 Y CA 0.439 58.484 58.100 -0.090 0.000 1.069 393 Y CB 0.889 39.260 38.460 -0.148 0.000 1.292 393 Y HN 0.886 nan 8.280 nan 0.000 0.430 394 G N 4.834 113.383 108.800 -0.419 0.000 2.650 394 G HA2 0.572 4.536 3.960 0.005 0.000 0.310 394 G HA3 0.572 4.536 3.960 0.005 0.000 0.310 394 G C -3.401 171.373 174.900 -0.209 0.000 1.270 394 G CA -1.295 43.643 45.100 -0.271 0.000 0.810 394 G HN 0.345 nan 8.290 nan 0.000 0.493 395 P HA 0.295 nan 4.420 nan 0.000 0.277 395 P C -1.569 175.747 177.300 0.026 0.000 1.271 395 P CA -0.266 62.901 63.100 0.112 0.000 0.795 395 P CB 0.931 32.709 31.700 0.130 0.000 1.101 396 Y N -0.498 119.751 120.300 -0.084 0.000 2.360 396 Y HA 0.634 5.187 4.550 0.005 0.000 0.337 396 Y C 0.087 176.003 175.900 0.028 0.000 1.039 396 Y CA 0.214 58.226 58.100 -0.146 0.000 1.109 396 Y CB 1.229 39.528 38.460 -0.269 0.000 1.201 396 Y HN 0.711 nan 8.280 nan 0.000 0.458 397 G N 3.882 112.270 108.800 -0.686 0.000 2.634 397 G HA2 0.503 4.466 3.960 0.005 0.000 0.309 397 G HA3 0.503 4.466 3.960 0.005 0.000 0.309 397 G C -1.975 172.626 174.900 -0.498 0.000 1.299 397 G CA -1.038 43.808 45.100 -0.423 0.000 0.798 397 G HN 0.576 nan 8.290 nan 0.000 0.490 398 Q N -1.459 118.224 119.800 -0.194 0.000 2.421 398 Q HA 0.521 4.864 4.340 0.005 0.000 0.280 398 Q C 0.081 176.003 176.000 -0.130 0.000 1.085 398 Q CA -0.335 55.350 55.803 -0.196 0.000 0.807 398 Q CB 2.560 31.145 28.738 -0.254 0.000 1.405 398 Q HN 1.987 nan 8.270 nan 0.000 0.419 399 G N 2.231 110.962 108.800 -0.115 0.000 2.248 399 G HA2 -0.157 3.806 3.960 0.005 0.000 0.263 399 G HA3 -0.157 3.806 3.960 0.005 0.000 0.263 399 G C -2.469 172.403 174.900 -0.046 0.000 1.082 399 G CA -0.588 44.447 45.100 -0.109 0.000 0.863 399 G HN 0.381 nan 8.290 nan 0.000 0.495 400 P HA 0.139 nan 4.420 nan 0.000 0.268 400 P C 0.780 178.171 177.300 0.151 0.000 1.205 400 P CA 0.827 63.976 63.100 0.082 0.000 0.771 400 P CB -0.012 31.692 31.700 0.006 0.000 0.858 401 H N -1.219 117.861 119.070 0.016 0.000 2.861 401 H HA -0.173 4.386 4.556 0.005 0.000 0.289 401 H C 0.336 175.595 175.328 -0.116 0.000 1.176 401 H CA 0.371 56.415 56.048 -0.006 0.000 1.146 401 H CB -1.577 28.186 29.762 0.002 0.000 1.330 401 H HN 0.707 nan 8.280 nan 0.000 0.379 402 A N -0.137 122.646 122.820 -0.061 0.000 2.524 402 A HA 0.664 4.987 4.320 0.005 0.000 0.286 402 A C -0.622 176.665 177.584 -0.495 0.000 1.203 402 A CA -0.763 51.088 52.037 -0.309 0.000 0.736 402 A CB 0.912 19.772 19.000 -0.234 0.000 1.322 402 A HN 0.059 nan 8.150 nan 0.000 0.424 403 F N 1.188 120.788 119.950 -0.583 0.000 2.429 403 F HA 0.327 4.857 4.527 0.005 0.000 0.348 403 F C 0.575 175.707 175.800 -1.112 0.000 1.109 403 F CA 0.489 57.755 58.000 -1.222 0.000 1.232 403 F CB 0.115 38.611 39.000 -0.840 0.000 1.157 403 F HN 0.641 nan 8.300 nan 0.000 0.564 404 D N 0.091 119.645 120.400 -1.410 0.000 2.772 404 D HA -0.243 4.400 4.640 0.005 0.000 0.233 404 D C 0.281 176.426 176.300 -0.258 0.000 1.143 404 D CA 0.754 54.451 54.000 -0.505 0.000 0.700 404 D CB -1.313 39.310 40.800 -0.295 0.000 1.076 404 D HN 0.739 nan 8.370 nan 0.000 0.430 405 E N 0.878 120.951 120.200 -0.212 0.000 2.529 405 E HA 0.010 4.363 4.350 0.005 0.000 0.259 405 E C 0.560 177.214 176.600 0.089 0.000 0.966 405 E CA 0.354 56.757 56.400 0.005 0.000 0.937 405 E CB 0.516 30.308 29.700 0.154 0.000 0.923 405 E HN 0.414 nan 8.360 nan 0.000 0.468 406 R N 3.705 124.238 120.500 0.056 0.000 2.680 406 R HA 0.588 4.931 4.340 0.005 0.000 0.269 406 R C -1.239 175.232 176.300 0.285 0.000 1.026 406 R CA -0.922 55.272 56.100 0.158 0.000 0.889 406 R CB 0.905 31.247 30.300 0.069 0.000 1.241 406 R HN 0.515 nan 8.270 nan 0.000 0.463 407 I N 1.249 122.040 120.570 0.367 0.000 2.545 407 I HA 0.267 4.440 4.170 0.005 0.000 0.292 407 I C -0.934 175.253 176.117 0.118 0.000 1.040 407 I CA -0.837 60.606 61.300 0.238 0.000 1.068 407 I CB 2.112 40.183 38.000 0.119 0.000 1.251 407 I HN 0.716 nan 8.210 nan 0.000 0.424 408 D N 7.178 127.428 120.400 -0.250 0.000 2.339 408 D HA 0.118 4.761 4.640 0.005 0.000 0.256 408 D C 0.971 177.131 176.300 -0.233 0.000 1.214 408 D CA 0.144 53.726 54.000 -0.696 0.000 0.877 408 D CB 1.183 41.640 40.800 -0.572 0.000 1.111 408 D HN 0.586 nan 8.370 nan 0.000 0.478 409 L N 3.224 124.332 121.223 -0.192 0.000 2.201 409 L HA -0.107 4.236 4.340 0.005 0.000 0.212 409 L C 2.154 179.061 176.870 0.061 0.000 1.105 409 L CA 0.632 55.502 54.840 0.050 0.000 0.775 409 L CB -0.058 42.069 42.059 0.113 0.000 0.913 409 L HN 0.378 nan 8.230 nan 0.000 0.440 410 E N -0.479 119.672 120.200 -0.081 0.000 2.107 410 E HA -0.156 4.197 4.350 0.005 0.000 0.191 410 E C 2.333 178.872 176.600 -0.102 0.000 0.982 410 E CA 1.196 57.515 56.400 -0.136 0.000 0.809 410 E CB -0.183 29.432 29.700 -0.141 0.000 0.756 410 E HN 0.306 nan 8.360 nan 0.000 0.459 411 S N 0.972 116.682 115.700 0.016 0.000 2.365 411 S HA -0.188 4.285 4.470 0.005 0.000 0.225 411 S C 2.015 176.717 174.600 0.170 0.000 1.039 411 S CA 1.273 59.607 58.200 0.223 0.000 1.033 411 S CB -0.191 63.272 63.200 0.438 0.000 0.887 411 S HN 0.206 nan 8.310 nan 0.000 0.447 412 L N 2.212 123.515 121.223 0.134 0.000 2.046 412 L HA 0.059 4.402 4.340 0.005 0.000 0.208 412 L C 2.575 179.520 176.870 0.125 0.000 1.077 412 L CA 2.121 57.067 54.840 0.177 0.000 0.747 412 L CB -0.949 41.251 42.059 0.236 0.000 0.896 412 L HN 0.356 nan 8.230 nan 0.000 0.432 413 R N -0.095 120.348 120.500 -0.094 0.000 2.080 413 R HA -0.204 4.139 4.340 0.005 0.000 0.236 413 R C 2.249 178.369 176.300 -0.299 0.000 1.137 413 R CA 2.047 57.865 56.100 -0.470 0.000 0.943 413 R CB -0.220 29.457 30.300 -1.040 0.000 0.846 413 R HN 0.406 nan 8.270 nan 0.000 0.431 414 K N -0.691 119.497 120.400 -0.353 0.000 2.148 414 K HA -0.057 4.266 4.320 0.005 0.000 0.204 414 K C 2.007 178.383 176.600 -0.374 0.000 1.050 414 K CA 1.790 57.723 56.287 -0.590 0.000 0.942 414 K CB -0.016 31.806 32.500 -1.130 0.000 0.724 414 K HN 0.249 nan 8.250 nan 0.000 0.446 415 T N 0.657 115.211 114.554 0.001 0.000 2.857 415 T HA -0.078 4.276 4.350 0.005 0.000 0.266 415 T C 1.888 176.711 174.700 0.205 0.000 1.048 415 T CA 1.414 63.678 62.100 0.274 0.000 1.139 415 T CB -0.196 68.844 68.868 0.288 0.000 0.874 415 T HN 0.232 nan 8.240 nan 0.000 0.455 416 T N 2.588 117.220 114.554 0.130 0.000 2.746 416 T HA -0.041 4.312 4.350 0.005 0.000 0.267 416 T C 1.859 176.631 174.700 0.119 0.000 1.039 416 T CA 0.765 62.954 62.100 0.148 0.000 1.142 416 T CB -0.402 68.571 68.868 0.175 0.000 0.866 416 T HN 0.111 nan 8.240 nan 0.000 0.444 417 L N 1.186 122.429 121.223 0.034 0.000 2.027 417 L HA 0.030 4.373 4.340 0.005 0.000 0.206 417 L C 2.599 179.514 176.870 0.076 0.000 1.074 417 L CA 1.870 56.716 54.840 0.011 0.000 0.745 417 L CB -1.292 40.705 42.059 -0.104 0.000 0.898 417 L HN 0.182 nan 8.230 nan 0.000 0.433 418 S N -0.534 115.241 115.700 0.125 0.000 2.365 418 S HA -0.219 4.254 4.470 0.005 0.000 0.225 418 S C 2.075 176.837 174.600 0.269 0.000 1.039 418 S CA 1.966 60.320 58.200 0.257 0.000 1.033 418 S CB -0.483 63.038 63.200 0.536 0.000 0.887 418 S HN 0.496 nan 8.310 nan 0.000 0.447 419 I N 1.521 122.258 120.570 0.280 0.000 2.226 419 I HA -0.172 4.001 4.170 0.005 0.000 0.245 419 I C 2.786 179.055 176.117 0.253 0.000 1.100 419 I CA 1.085 62.540 61.300 0.259 0.000 1.374 419 I CB -0.558 37.576 38.000 0.224 0.000 1.057 419 I HN 0.388 nan 8.210 nan 0.000 0.413 420 A N 1.007 123.940 122.820 0.188 0.000 1.908 420 A HA -0.176 4.147 4.320 0.005 0.000 0.218 420 A C 2.301 179.960 177.584 0.125 0.000 1.181 420 A CA 1.513 53.637 52.037 0.145 0.000 0.627 420 A CB -0.869 18.198 19.000 0.111 0.000 0.818 420 A HN 0.398 nan 8.150 nan 0.000 0.445 421 L N -2.154 119.144 121.223 0.126 0.000 2.093 421 L HA -0.127 4.216 4.340 0.005 0.000 0.208 421 L C 2.473 179.415 176.870 0.121 0.000 1.085 421 L CA 1.403 56.298 54.840 0.092 0.000 0.755 421 L CB -0.530 41.580 42.059 0.085 0.000 0.904 421 L HN 0.528 nan 8.230 nan 0.000 0.435 422 F N 0.525 120.506 119.950 0.052 0.000 2.075 422 F HA -0.201 4.329 4.527 0.005 0.000 0.297 422 F C 2.292 178.154 175.800 0.104 0.000 1.113 422 F CA 1.605 59.635 58.000 0.050 0.000 1.218 422 F CB -0.354 38.641 39.000 -0.009 0.000 0.984 422 F HN -0.269 nan 8.300 nan 0.000 0.472 423 V N 0.877 120.862 119.914 0.119 0.000 2.332 423 V HA -0.357 3.766 4.120 0.005 0.000 0.248 423 V C 2.782 178.867 176.094 -0.016 0.000 1.055 423 V CA 1.931 64.268 62.300 0.061 0.000 1.038 423 V CB -1.719 30.194 31.823 0.151 0.000 0.651 423 V HN 0.531 nan 8.190 nan 0.000 0.450 424 A N -0.328 122.480 122.820 -0.019 0.000 1.877 424 A HA -0.291 4.032 4.320 0.005 0.000 0.216 424 A C 2.306 179.835 177.584 -0.093 0.000 1.186 424 A CA 2.171 54.169 52.037 -0.064 0.000 0.620 424 A CB -0.473 18.478 19.000 -0.081 0.000 0.822 424 A HN 0.667 nan 8.150 nan 0.000 0.443 425 E N -1.511 118.632 120.200 -0.096 0.000 2.076 425 E HA -0.158 4.195 4.350 0.005 0.000 0.190 425 E C 1.945 178.467 176.600 -0.129 0.000 0.979 425 E CA 0.740 57.079 56.400 -0.101 0.000 0.807 425 E CB -0.349 29.314 29.700 -0.063 0.000 0.761 425 E HN 0.773 nan 8.360 nan 0.000 0.454 426 W N 0.715 121.757 121.300 -0.429 0.000 2.378 426 W HA -0.188 4.475 4.660 0.005 0.000 0.313 426 W C 1.778 178.150 176.519 -0.245 0.000 1.197 426 W CA 1.519 58.596 57.345 -0.446 0.000 1.304 426 W CB -0.464 28.482 29.460 -0.857 0.000 1.148 426 W HN 0.222 nan 8.180 nan 0.000 0.494 427 C N 0.527 119.770 119.300 -0.096 0.000 2.495 427 C HA 0.326 4.789 4.460 0.005 0.000 0.275 427 C C 1.219 176.132 174.990 -0.128 0.000 1.392 427 C CA 0.845 59.795 59.018 -0.113 0.000 1.766 427 C CB -1.368 26.379 27.740 0.013 0.000 1.933 427 C HN 0.556 nan 8.230 nan 0.000 0.519 428 G N 0.487 109.214 108.800 -0.122 0.000 2.819 428 G HA2 -0.119 3.845 3.960 0.005 0.000 0.682 428 G HA3 -0.119 3.845 3.960 0.005 0.000 0.682 428 G C -0.970 173.885 174.900 -0.075 0.000 1.481 428 G CA -0.694 44.343 45.100 -0.105 0.000 0.904 428 G HN 0.390 nan 8.290 nan 0.000 0.563 429 L N 0.488 121.662 121.223 -0.082 0.000 2.333 429 L HA 0.925 5.268 4.340 0.005 0.000 0.269 429 L C 0.735 177.618 176.870 0.023 0.000 1.010 429 L CA -1.174 53.635 54.840 -0.050 0.000 0.818 429 L CB 2.261 44.197 42.059 -0.205 0.000 1.306 429 L HN 1.020 nan 8.230 nan 0.000 0.430 430 R N 0.007 120.570 120.500 0.105 0.000 2.836 430 R HA 0.600 4.943 4.340 0.005 0.000 0.269 430 R C -1.281 175.134 176.300 0.191 0.000 1.010 430 R CA -1.209 54.963 56.100 0.120 0.000 0.930 430 R CB 1.433 31.762 30.300 0.049 0.000 1.218 430 R HN 0.148 nan 8.270 nan 0.000 0.473 431 K N 0.925 121.393 120.400 0.114 0.000 2.451 431 K HA 0.105 4.428 4.320 0.005 0.000 0.280 431 K C -0.055 176.529 176.600 -0.027 0.000 1.020 431 K CA -0.173 56.117 56.287 0.005 0.000 1.008 431 K CB 0.730 33.211 32.500 -0.032 0.000 0.917 431 K HN 0.448 nan 8.250 nan 0.000 0.478 432 L N 0.000 121.173 121.223 -0.084 0.000 2.949 432 L HA 0.000 4.343 4.340 0.005 0.000 0.249 432 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 432 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502