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_A 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 0.000 174.699 174.700 -0.001 0.000 1.109 7 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 7 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 8 K N 0.692 121.090 120.400 -0.002 0.000 2.097 8 K HA -0.050 4.233 4.320 -0.063 0.000 0.206 8 K C 2.490 179.084 176.600 -0.009 0.000 1.049 8 K CA 2.612 58.898 56.287 -0.001 0.000 0.933 8 K CB -1.055 31.444 32.500 -0.002 0.000 0.717 8 K HN 0.722 nan 8.250 nan 0.000 0.442 9 S N 0.311 116.001 115.700 -0.016 0.000 2.383 9 S HA -0.137 4.295 4.470 -0.063 0.000 0.227 9 S C 1.691 176.280 174.600 -0.018 0.000 1.026 9 S CA 1.671 59.856 58.200 -0.026 0.000 0.981 9 S CB -0.663 62.522 63.200 -0.025 0.000 0.818 9 S HN 0.631 nan 8.310 nan 0.000 0.472 10 D N 1.349 121.743 120.400 -0.010 0.000 2.144 10 D HA 0.024 4.626 4.640 -0.063 0.000 0.199 10 D C 2.141 178.439 176.300 -0.003 0.000 0.984 10 D CA 1.212 55.208 54.000 -0.008 0.000 0.834 10 D CB -0.500 40.296 40.800 -0.006 0.000 0.955 10 D HN 0.491 nan 8.370 nan 0.000 0.465 11 A N 0.431 123.253 122.820 0.004 0.000 1.873 11 A HA -0.112 4.170 4.320 -0.063 0.000 0.215 11 A C 2.366 179.967 177.584 0.029 0.000 1.186 11 A CA 0.825 52.873 52.037 0.017 0.000 0.616 11 A CB -0.650 18.364 19.000 0.024 0.000 0.823 11 A HN 0.191 nan 8.150 nan 0.000 0.442 12 I N -0.485 120.096 120.570 0.018 0.000 2.179 12 I HA -0.229 3.903 4.170 -0.063 0.000 0.242 12 I C 2.617 178.738 176.117 0.006 0.000 1.088 12 I CA 1.748 63.055 61.300 0.012 0.000 1.357 12 I CB -0.659 37.289 38.000 -0.087 0.000 1.051 12 I HN 0.251 nan 8.210 nan 0.000 0.409 13 T N -0.180 114.367 114.554 -0.011 0.000 2.684 13 T HA -0.296 4.016 4.350 -0.063 0.000 0.267 13 T C 1.829 176.527 174.700 -0.003 0.000 1.036 13 T CA 1.755 63.848 62.100 -0.011 0.000 1.148 13 T CB -0.282 68.576 68.868 -0.017 0.000 0.863 13 T HN 0.256 nan 8.240 nan 0.000 0.436 14 Q N 1.464 121.264 119.800 0.000 0.000 2.124 14 Q HA -0.107 4.195 4.340 -0.063 0.000 0.202 14 Q C 2.404 178.413 176.000 0.017 0.000 0.977 14 Q CA 2.194 57.997 55.803 0.000 0.000 0.850 14 Q CB -0.563 28.176 28.738 0.000 0.000 0.901 14 Q HN 0.633 nan 8.270 nan 0.000 0.429 15 S N -0.802 114.923 115.700 0.041 0.000 2.383 15 S HA -0.096 4.337 4.470 -0.063 0.000 0.227 15 S C 1.947 176.588 174.600 0.068 0.000 1.026 15 S CA 1.054 59.292 58.200 0.063 0.000 0.981 15 S CB -0.528 62.736 63.200 0.108 0.000 0.818 15 S HN 0.453 nan 8.310 nan 0.000 0.472 16 L N 1.114 122.376 121.223 0.065 0.000 2.093 16 L HA 0.011 4.313 4.340 -0.063 0.000 0.208 16 L C 3.103 179.990 176.870 0.029 0.000 1.085 16 L CA 1.551 56.425 54.840 0.057 0.000 0.755 16 L CB -0.521 41.564 42.059 0.044 0.000 0.904 16 L HN 0.359 nan 8.230 nan 0.000 0.435 17 R N 0.610 121.111 120.500 0.002 0.000 2.083 17 R HA -0.201 4.101 4.340 -0.063 0.000 0.237 17 R C 2.349 178.641 176.300 -0.014 0.000 1.137 17 R CA 1.602 57.686 56.100 -0.027 0.000 0.951 17 R CB -0.292 29.978 30.300 -0.049 0.000 0.851 17 R HN 0.317 nan 8.270 nan 0.000 0.434 18 A N 0.745 123.567 122.820 0.003 0.000 1.908 18 A HA -0.136 4.147 4.320 -0.063 0.000 0.218 18 A C 2.385 179.988 177.584 0.031 0.000 1.181 18 A CA 1.829 53.873 52.037 0.012 0.000 0.627 18 A CB -0.843 18.167 19.000 0.016 0.000 0.818 18 A HN 0.587 nan 8.150 nan 0.000 0.445 19 A N -0.651 122.196 122.820 0.045 0.000 1.877 19 A HA 0.004 4.286 4.320 -0.063 0.000 0.216 19 A C 2.235 179.874 177.584 0.090 0.000 1.186 19 A CA 1.771 53.847 52.037 0.065 0.000 0.620 19 A CB -1.004 18.040 19.000 0.073 0.000 0.822 19 A HN 0.408 nan 8.150 nan 0.000 0.443 20 V N 0.714 120.677 119.914 0.082 0.000 2.332 20 V HA -0.258 3.824 4.120 -0.063 0.000 0.248 20 V C 2.167 178.328 176.094 0.112 0.000 1.055 20 V CA 2.395 64.761 62.300 0.110 0.000 1.038 20 V CB -0.835 31.020 31.823 0.054 0.000 0.651 20 V HN 0.497 nan 8.190 nan 0.000 0.450 21 D N -0.447 119.979 120.400 0.044 0.000 2.117 21 D HA -0.147 4.455 4.640 -0.063 0.000 0.198 21 D C 2.294 178.655 176.300 0.102 0.000 0.982 21 D CA 1.149 55.171 54.000 0.037 0.000 0.828 21 D CB -0.304 40.487 40.800 -0.015 0.000 0.967 21 D HN 0.327 nan 8.370 nan 0.000 0.464 22 R N 0.525 121.078 120.500 0.088 0.000 2.096 22 R HA -0.080 4.223 4.340 -0.063 0.000 0.235 22 R C 0.985 177.360 176.300 0.124 0.000 1.127 22 R CA 1.140 57.294 56.100 0.090 0.000 0.968 22 R CB 0.090 30.431 30.300 0.069 0.000 0.861 22 R HN 0.040 nan 8.270 nan 0.000 0.440 23 N N -0.246 118.553 118.700 0.166 0.000 2.336 23 N HA -0.061 4.641 4.740 -0.063 0.000 0.189 23 N C 0.833 176.455 175.510 0.186 0.000 1.113 23 N CA 0.227 53.403 53.050 0.209 0.000 0.858 23 N CB -0.066 38.599 38.487 0.297 0.000 0.970 23 N HN 0.163 nan 8.380 nan 0.000 0.471 24 F N 2.120 122.081 119.950 0.018 0.000 2.186 24 F HA -0.047 4.441 4.527 -0.065 0.000 0.299 24 F C 1.753 177.509 175.800 -0.074 0.000 1.090 24 F CA 1.105 59.074 58.000 -0.052 0.000 1.307 24 F CB -0.096 38.879 39.000 -0.042 0.000 1.019 24 F HN -0.019 nan 8.300 nan 0.000 0.489 25 N N 0.739 119.402 118.700 -0.063 0.000 2.104 25 N HA -0.190 4.513 4.740 -0.063 0.000 0.190 25 N C 1.476 176.890 175.510 -0.160 0.000 1.024 25 N CA 1.673 54.646 53.050 -0.128 0.000 0.853 25 N CB -0.680 37.802 38.487 -0.009 0.000 1.008 25 N HN 0.326 nan 8.380 nan 0.000 0.424 26 D N 0.688 121.045 120.400 -0.071 0.000 2.117 26 D HA -0.156 4.446 4.640 -0.063 0.000 0.197 26 D C 1.914 178.091 176.300 -0.205 0.000 0.987 26 D CA 0.709 54.714 54.000 0.008 0.000 0.829 26 D CB -0.273 40.650 40.800 0.205 0.000 0.961 26 D HN 0.430 nan 8.370 nan 0.000 0.460 27 Q N 0.608 120.009 119.800 -0.664 0.000 2.084 27 Q HA -0.135 4.167 4.340 -0.063 0.000 0.202 27 Q C 2.096 177.691 176.000 -0.675 0.000 0.978 27 Q CA 1.237 56.247 55.803 -1.322 0.000 0.844 27 Q CB 0.103 28.044 28.738 -1.328 0.000 0.898 27 Q HN 0.077 nan 8.270 nan 0.000 0.426 28 V N 1.023 120.543 119.914 -0.657 0.000 2.343 28 V HA -0.271 3.811 4.120 -0.063 0.000 0.247 28 V C 2.392 178.376 176.094 -0.184 0.000 1.051 28 V CA 1.787 63.824 62.300 -0.439 0.000 1.036 28 V CB -1.090 30.444 31.823 -0.482 0.000 0.654 28 V HN 0.540 nan 8.190 nan 0.000 0.451 29 A N -0.681 122.068 122.820 -0.118 0.000 1.933 29 A HA -0.229 4.053 4.320 -0.063 0.000 0.218 29 A C 2.103 179.733 177.584 0.078 0.000 1.175 29 A CA 1.934 53.964 52.037 -0.012 0.000 0.628 29 A CB -0.677 18.338 19.000 0.024 0.000 0.814 29 A HN 0.520 nan 8.150 nan 0.000 0.444 30 F N 0.073 120.017 119.950 -0.011 0.000 2.075 30 F HA -0.136 4.353 4.527 -0.064 0.000 0.297 30 F C 1.896 177.753 175.800 0.095 0.000 1.113 30 F CA 1.771 59.873 58.000 0.170 0.000 1.218 30 F CB -0.283 38.852 39.000 0.225 0.000 0.984 30 F HN 0.218 nan 8.300 nan 0.000 0.472 31 L N 0.784 122.158 121.223 0.252 0.000 2.042 31 L HA -0.242 4.060 4.340 -0.063 0.000 0.210 31 L C 2.268 179.135 176.870 -0.006 0.000 1.076 31 L CA 1.892 56.806 54.840 0.123 0.000 0.749 31 L CB -1.152 40.935 42.059 0.046 0.000 0.893 31 L HN 0.300 nan 8.230 nan 0.000 0.432 32 Q N -0.739 119.035 119.800 -0.043 0.000 2.084 32 Q HA -0.197 4.105 4.340 -0.063 0.000 0.202 32 Q C 1.185 177.083 176.000 -0.169 0.000 0.978 32 Q CA 0.932 56.686 55.803 -0.082 0.000 0.844 32 Q CB -0.170 28.523 28.738 -0.075 0.000 0.898 32 Q HN 0.320 nan 8.270 nan 0.000 0.426 36 Q N 0.026 119.752 119.800 -0.124 0.000 2.437 36 Q HA 0.065 4.368 4.340 -0.063 0.000 0.210 36 Q C -0.039 175.778 176.000 -0.305 0.000 0.972 36 Q CA 1.057 56.735 55.803 -0.208 0.000 0.903 36 Q CB 0.054 28.584 28.738 -0.347 0.000 0.967 36 Q HN 0.556 nan 8.270 nan 0.000 0.486 37 F N 0.754 120.576 119.950 -0.215 0.000 2.445 37 F HA 0.156 4.645 4.527 -0.063 0.000 0.359 37 F C 0.873 176.518 175.800 -0.259 0.000 1.101 37 F CA -0.472 57.382 58.000 -0.244 0.000 1.177 37 F CB 0.594 39.444 39.000 -0.250 0.000 1.110 37 F HN -0.180 nan 8.300 nan 0.000 0.522 38 R N 2.292 122.644 120.500 -0.246 0.000 3.701 38 R HA 0.126 4.429 4.340 -0.063 0.000 0.210 38 R C 0.039 176.188 176.300 -0.252 0.000 1.598 38 R CA -0.063 55.664 56.100 -0.621 0.000 1.427 38 R CB -0.359 29.391 30.300 -0.916 0.000 1.339 38 R HN 0.653 nan 8.270 nan 0.000 0.720 39 S N 1.639 117.287 115.700 -0.087 0.000 3.697 39 S HA 0.083 4.515 4.470 -0.063 0.000 0.207 39 S C 0.807 175.404 174.600 -0.005 0.000 1.459 39 S CA -0.752 57.426 58.200 -0.037 0.000 1.122 39 S CB -0.402 62.787 63.200 -0.019 0.000 1.311 39 S HN 0.320 nan 8.310 nan 0.000 0.487 40 V N -0.996 118.901 119.914 -0.028 0.000 3.376 40 V HA 0.364 4.446 4.120 -0.063 0.000 0.303 40 V C 0.894 176.989 176.094 0.001 0.000 1.100 40 V CA -1.229 61.076 62.300 0.008 0.000 1.126 40 V CB 0.071 31.896 31.823 0.004 0.000 1.085 40 V HN 0.688 nan 8.190 nan 0.000 0.480 41 R N 1.091 121.599 120.500 0.014 0.000 2.537 41 R HA 0.323 4.625 4.340 -0.063 0.000 0.281 41 R C 1.398 177.696 176.300 -0.004 0.000 0.988 41 R CA 1.257 57.361 56.100 0.006 0.000 1.077 41 R CB -0.289 30.024 30.300 0.021 0.000 0.932 41 R HN 1.659 nan 8.270 nan 0.000 0.409 42 G N 3.226 112.019 108.800 -0.012 0.000 2.225 42 G HA2 -0.289 3.633 3.960 -0.063 0.000 0.254 42 G HA3 -0.289 3.633 3.960 -0.063 0.000 0.254 42 G C 0.245 175.130 174.900 -0.025 0.000 0.988 42 G CA 0.481 45.571 45.100 -0.016 0.000 0.625 42 G HN 0.714 nan 8.290 nan 0.000 0.527 43 E N 0.034 120.216 120.200 -0.031 0.000 2.685 43 E HA 0.284 4.596 4.350 -0.063 0.000 0.208 43 E C 0.737 177.305 176.600 -0.053 0.000 0.996 43 E CA 0.079 56.454 56.400 -0.042 0.000 1.054 43 E CB 0.356 30.024 29.700 -0.053 0.000 1.075 43 E HN 0.572 nan 8.360 nan 0.000 0.460 44 E N 0.592 120.758 120.200 -0.055 0.000 2.474 44 E HA 0.067 4.379 4.350 -0.063 0.000 0.194 44 E C 1.805 178.336 176.600 -0.114 0.000 1.041 44 E CA 0.468 56.821 56.400 -0.079 0.000 0.874 44 E CB 0.174 29.841 29.700 -0.055 0.000 0.914 44 E HN 0.229 nan 8.360 nan 0.000 0.498 45 A N 2.092 124.859 122.820 -0.090 0.000 1.902 45 A HA -0.063 4.219 4.320 -0.063 0.000 0.217 45 A C -0.265 177.245 177.584 -0.124 0.000 1.181 45 A CA 1.128 53.112 52.037 -0.089 0.000 0.623 45 A CB -1.351 17.616 19.000 -0.054 0.000 0.818 45 A HN 0.154 nan 8.150 nan 0.000 0.443 46 P HA -0.180 nan 4.420 nan 0.000 0.217 46 P C 1.639 178.611 177.300 -0.547 0.000 1.150 46 P CA 1.671 64.672 63.100 -0.166 0.000 0.832 46 P CB -0.029 31.675 31.700 0.008 0.000 0.787 47 Q N -0.129 119.189 119.800 -0.803 0.000 2.096 47 Q HA -0.219 4.083 4.340 -0.063 0.000 0.204 47 Q C 2.210 177.948 176.000 -0.436 0.000 0.982 47 Q CA 1.833 56.978 55.803 -1.097 0.000 0.850 47 Q CB -0.922 27.436 28.738 -0.634 0.000 0.901 47 Q HN 0.180 nan 8.270 nan 0.000 0.422 48 Q N 0.084 119.740 119.800 -0.241 0.000 2.123 48 Q HA -0.172 4.130 4.340 -0.063 0.000 0.199 48 Q C 1.953 177.917 176.000 -0.060 0.000 0.966 48 Q CA 1.604 57.345 55.803 -0.103 0.000 0.845 48 Q CB -0.174 28.509 28.738 -0.092 0.000 0.907 48 Q HN 0.681 nan 8.270 nan 0.000 0.439 49 E N -0.091 120.066 120.200 -0.071 0.000 2.085 49 E HA -0.215 4.097 4.350 -0.063 0.000 0.194 49 E C 1.733 178.349 176.600 0.027 0.000 0.994 49 E CA 1.200 57.592 56.400 -0.012 0.000 0.801 49 E CB -0.225 29.476 29.700 0.002 0.000 0.743 49 E HN 0.377 nan 8.360 nan 0.000 0.453 50 W N 0.988 122.170 121.300 -0.197 0.000 2.355 50 W HA -0.157 4.466 4.660 -0.061 0.000 0.309 50 W C 1.864 178.285 176.519 -0.164 0.000 1.206 50 W CA 1.575 58.832 57.345 -0.146 0.000 1.284 50 W CB -0.340 29.027 29.460 -0.155 0.000 1.145 50 W HN 0.074 nan 8.180 nan 0.000 0.502 51 L N 0.585 121.812 121.223 0.007 0.000 2.012 51 L HA -0.254 4.048 4.340 -0.063 0.000 0.210 51 L C 2.776 179.494 176.870 -0.254 0.000 1.073 51 L CA 1.657 56.346 54.840 -0.251 0.000 0.748 51 L CB -1.447 40.575 42.059 -0.062 0.000 0.891 51 L HN 0.117 nan 8.230 nan 0.000 0.431 52 A N -0.538 122.275 122.820 -0.011 0.000 1.917 52 A HA -0.332 3.950 4.320 -0.063 0.000 0.219 52 A C 2.211 179.811 177.584 0.027 0.000 1.182 52 A CA 2.249 54.347 52.037 0.102 0.000 0.633 52 A CB -0.593 18.447 19.000 0.067 0.000 0.819 52 A HN 0.437 nan 8.150 nan 0.000 0.448 53 Q N -0.806 118.936 119.800 -0.097 0.000 2.079 53 Q HA -0.140 4.162 4.340 -0.063 0.000 0.200 53 Q C 2.199 178.083 176.000 -0.194 0.000 0.974 53 Q CA 1.786 57.517 55.803 -0.121 0.000 0.840 53 Q CB -0.303 28.350 28.738 -0.141 0.000 0.898 53 Q HN 0.637 nan 8.270 nan 0.000 0.430 54 Q N -0.769 118.780 119.800 -0.418 0.000 2.124 54 Q HA -0.128 4.175 4.340 -0.063 0.000 0.202 54 Q C 1.862 177.758 176.000 -0.172 0.000 0.977 54 Q CA 1.173 56.727 55.803 -0.415 0.000 0.850 54 Q CB -0.258 28.073 28.738 -0.677 0.000 0.901 54 Q HN 0.406 nan 8.270 nan 0.000 0.429 55 F N 0.484 120.410 119.950 -0.040 0.000 2.206 55 F HA -0.049 4.441 4.527 -0.063 0.000 0.298 55 F C 2.411 178.304 175.800 0.155 0.000 1.090 55 F CA 0.743 58.780 58.000 0.062 0.000 1.323 55 F CB -0.980 37.987 39.000 -0.054 0.000 1.028 55 F HN 0.032 nan 8.300 nan 0.000 0.492 56 A N 0.049 123.008 122.820 0.232 0.000 1.902 56 A HA -0.186 4.096 4.320 -0.063 0.000 0.217 56 A C 1.949 179.587 177.584 0.090 0.000 1.181 56 A CA 1.984 54.108 52.037 0.145 0.000 0.623 56 A CB -0.868 18.182 19.000 0.083 0.000 0.818 56 A HN 0.258 nan 8.150 nan 0.000 0.443 57 D N -0.501 119.927 120.400 0.046 0.000 2.221 57 D HA -0.115 4.487 4.640 -0.063 0.000 0.204 57 D C 1.875 178.187 176.300 0.019 0.000 0.982 57 D CA 1.023 55.030 54.000 0.013 0.000 0.857 57 D CB -0.253 40.532 40.800 -0.025 0.000 0.934 57 D HN 0.468 nan 8.370 nan 0.000 0.475 58 R N -0.902 119.642 120.500 0.074 0.000 2.310 58 R HA 0.226 4.528 4.340 -0.063 0.000 0.202 58 R C 1.259 177.492 176.300 -0.112 0.000 0.933 58 R CA 0.555 56.670 56.100 0.026 0.000 1.054 58 R CB 0.554 30.964 30.300 0.183 0.000 0.985 58 R HN 0.159 nan 8.270 nan 0.000 0.489 59 G N -0.308 108.467 108.800 -0.041 0.000 2.157 59 G HA2 -0.290 3.632 3.960 -0.063 0.000 0.239 59 G HA3 -0.290 3.632 3.960 -0.063 0.000 0.239 59 G C -0.221 174.610 174.900 -0.116 0.000 0.982 59 G CA -0.403 44.639 45.100 -0.097 0.000 0.650 59 G HN 0.228 nan 8.290 nan 0.000 0.527 60 Y N 0.945 121.265 120.300 0.034 0.000 2.379 60 Y HA 0.469 4.981 4.550 -0.063 0.000 0.337 60 Y C 1.343 177.259 175.900 0.027 0.000 1.238 60 Y CA 0.055 58.165 58.100 0.017 0.000 1.405 60 Y CB 0.601 39.058 38.460 -0.005 0.000 1.310 60 Y HN 0.027 nan 8.280 nan 0.000 0.569 61 K N 1.647 122.162 120.400 0.192 0.000 2.322 61 K HA 0.410 4.692 4.320 -0.063 0.000 0.283 61 K C -1.198 175.483 176.600 0.134 0.000 1.042 61 K CA -0.384 55.987 56.287 0.141 0.000 0.958 61 K CB 0.751 33.327 32.500 0.126 0.000 0.984 61 K HN 0.293 nan 8.250 nan 0.000 0.473 62 V N 2.713 122.698 119.914 0.119 0.000 2.448 62 V HA 0.151 4.233 4.120 -0.063 0.000 0.295 62 V C -0.728 175.437 176.094 0.118 0.000 1.025 62 V CA -0.798 61.560 62.300 0.097 0.000 0.859 62 V CB 1.640 33.536 31.823 0.121 0.000 0.988 62 V HN 0.713 nan 8.190 nan 0.000 0.431 63 D N 2.965 123.449 120.400 0.140 0.000 2.425 63 D HA 0.512 5.114 4.640 -0.063 0.000 0.240 63 D C -0.514 175.936 176.300 0.250 0.000 1.080 63 D CA -0.056 54.088 54.000 0.240 0.000 0.836 63 D CB 1.750 42.770 40.800 0.367 0.000 1.125 63 D HN 0.546 nan 8.370 nan 0.000 0.525 64 T N 4.029 118.705 114.554 0.203 0.000 2.807 64 T HA 0.705 5.017 4.350 -0.063 0.000 0.279 64 T C -0.508 174.291 174.700 0.165 0.000 0.993 64 T CA -0.617 61.520 62.100 0.061 0.000 0.970 64 T CB 0.484 69.360 68.868 0.013 0.000 0.950 64 T HN 0.341 nan 8.240 nan 0.000 0.441 65 F N -0.727 119.240 119.950 0.028 0.000 2.693 65 F HA 0.765 5.254 4.527 -0.062 0.000 0.309 65 F C -0.128 175.678 175.800 0.010 0.000 1.129 65 F CA -1.393 56.619 58.000 0.021 0.000 0.948 65 F CB 0.776 39.792 39.000 0.027 0.000 1.315 65 F HN 0.546 nan 8.300 nan 0.000 0.447 66 S N 1.555 117.342 115.700 0.145 0.000 2.693 66 S HA 0.515 4.947 4.470 -0.063 0.000 0.276 66 S C 0.731 175.422 174.600 0.151 0.000 1.192 66 S CA -0.845 57.391 58.200 0.060 0.000 0.994 66 S CB 1.275 64.503 63.200 0.047 0.000 1.012 66 S HN 0.877 nan 8.310 nan 0.000 0.550 67 L N 0.594 121.859 121.223 0.069 0.000 2.079 67 L HA -0.103 4.200 4.340 -0.063 0.000 0.210 67 L C 3.014 179.927 176.870 0.072 0.000 1.081 67 L CA 1.612 56.495 54.840 0.071 0.000 0.752 67 L CB -1.107 40.963 42.059 0.019 0.000 0.896 67 L HN 0.932 nan 8.230 nan 0.000 0.433 68 A N -0.196 122.660 122.820 0.059 0.000 1.930 68 A HA -0.208 4.074 4.320 -0.063 0.000 0.217 68 A C 1.874 179.493 177.584 0.058 0.000 1.175 68 A CA 1.751 53.818 52.037 0.049 0.000 0.627 68 A CB -0.424 18.598 19.000 0.037 0.000 0.815 68 A HN 0.355 nan 8.150 nan 0.000 0.443 69 D N -0.269 120.185 120.400 0.090 0.000 2.218 69 D HA -0.107 4.495 4.640 -0.063 0.000 0.204 69 D C 1.792 178.114 176.300 0.037 0.000 0.976 69 D CA 1.746 55.794 54.000 0.081 0.000 0.853 69 D CB -0.189 40.695 40.800 0.140 0.000 0.939 69 D HN 0.513 nan 8.370 nan 0.000 0.481 70 V N -1.875 118.067 119.914 0.048 0.000 3.542 70 V HA 0.146 4.229 4.120 -0.063 0.000 0.296 70 V C 0.082 176.183 176.094 0.012 0.000 1.364 70 V CA -0.084 62.212 62.300 -0.007 0.000 1.118 70 V CB -0.249 31.563 31.823 -0.018 0.000 0.972 70 V HN -0.098 nan 8.190 nan 0.000 0.430 71 D N -0.147 120.268 120.400 0.025 0.000 2.735 71 D HA -0.259 4.343 4.640 -0.063 0.000 0.235 71 D C 0.602 176.925 176.300 0.038 0.000 1.175 71 D CA 0.888 54.904 54.000 0.028 0.000 0.683 71 D CB -1.228 39.584 40.800 0.020 0.000 1.008 71 D HN 0.536 nan 8.370 nan 0.000 0.416 72 I N 1.069 121.662 120.570 0.039 0.000 2.145 72 I HA -0.290 3.842 4.170 -0.063 0.000 0.244 72 I C 2.282 178.433 176.117 0.056 0.000 1.075 72 I CA 2.583 63.906 61.300 0.038 0.000 1.332 72 I CB -0.596 37.415 38.000 0.018 0.000 1.033 72 I HN 0.403 nan 8.210 nan 0.000 0.410 73 A N -0.535 122.314 122.820 0.048 0.000 2.125 73 A HA -0.178 4.104 4.320 -0.063 0.000 0.219 73 A C 2.382 180.002 177.584 0.059 0.000 1.156 73 A CA 1.746 53.814 52.037 0.052 0.000 0.671 73 A CB -1.165 17.861 19.000 0.042 0.000 0.794 73 A HN 0.674 nan 8.150 nan 0.000 0.459 74 S N -1.181 114.555 115.700 0.059 0.000 2.481 74 S HA -0.065 4.367 4.470 -0.063 0.000 0.231 74 S C 0.864 175.495 174.600 0.053 0.000 0.996 74 S CA 0.103 58.330 58.200 0.045 0.000 0.942 74 S CB -0.494 62.725 63.200 0.032 0.000 0.768 74 S HN 0.639 nan 8.310 nan 0.000 0.520 75 H N 2.769 121.849 119.070 0.016 0.000 2.580 75 H HA 0.282 4.800 4.556 -0.063 0.000 0.322 75 H C -1.988 173.354 175.328 0.024 0.000 1.082 75 H CA -1.675 54.387 56.048 0.024 0.000 1.383 75 H CB 1.633 31.416 29.762 0.035 0.000 1.450 75 H HN 0.032 nan 8.280 nan 0.000 0.505 76 P HA -0.129 nan 4.420 nan 0.000 0.219 76 P C 0.807 178.220 177.300 0.188 0.000 1.146 76 P CA 1.162 64.284 63.100 0.035 0.000 0.808 76 P CB 0.451 32.107 31.700 -0.073 0.000 0.779 77 K N -1.075 119.609 120.400 0.472 0.000 2.404 77 K HA 0.266 4.548 4.320 -0.063 0.000 0.194 77 K C 0.835 177.560 176.600 0.209 0.000 1.023 77 K CA -0.183 56.289 56.287 0.309 0.000 1.094 77 K CB -0.207 32.497 32.500 0.341 0.000 0.841 77 K HN 0.055 nan 8.250 nan 0.000 0.523 78 A N 1.412 124.337 122.820 0.175 0.000 2.462 78 A HA 0.478 4.760 4.320 -0.063 0.000 0.243 78 A C 0.150 177.777 177.584 0.072 0.000 1.076 78 A CA 0.007 52.093 52.037 0.081 0.000 0.773 78 A CB 0.253 19.302 19.000 0.081 0.000 1.010 78 A HN 0.262 nan 8.150 nan 0.000 0.493 79 A N 3.290 126.137 122.820 0.046 0.000 2.330 79 A HA 0.867 5.149 4.320 -0.063 0.000 0.329 79 A C -2.316 175.290 177.584 0.036 0.000 1.135 79 A CA -1.761 50.301 52.037 0.042 0.000 0.817 79 A CB 0.448 19.463 19.000 0.025 0.000 1.269 79 A HN 0.705 nan 8.150 nan 0.000 0.469 83 T N -0.538 114.040 114.554 0.041 0.000 3.148 83 T HA 0.267 4.579 4.350 -0.063 0.000 0.253 83 T C 1.000 175.712 174.700 0.019 0.000 1.134 83 T CA 0.111 62.225 62.100 0.025 0.000 1.051 83 T CB -0.000 68.879 68.868 0.018 0.000 0.959 83 T HN 0.225 nan 8.240 nan 0.000 0.525 84 I N 2.895 123.477 120.570 0.021 0.000 2.342 84 I HA 0.321 4.453 4.170 -0.063 0.000 0.291 84 I C 0.035 176.156 176.117 0.008 0.000 1.010 84 I CA -1.198 60.108 61.300 0.011 0.000 1.308 84 I CB 0.864 38.868 38.000 0.007 0.000 1.400 84 I HN 0.145 nan 8.210 nan 0.000 0.488 85 D N 9.514 129.917 120.400 0.004 0.000 2.339 85 D HA 0.161 4.763 4.640 -0.063 0.000 0.256 85 D C -1.507 174.795 176.300 0.003 0.000 1.214 85 D CA -1.800 52.203 54.000 0.005 0.000 0.877 85 D CB 1.509 42.311 40.800 0.004 0.000 1.111 85 D HN 0.227 nan 8.370 nan 0.000 0.478 86 P HA -0.087 nan 4.420 nan 0.000 0.220 86 P C 0.913 178.218 177.300 0.009 0.000 1.148 86 P CA 0.779 63.883 63.100 0.006 0.000 0.803 86 P CB 0.119 31.827 31.700 0.014 0.000 0.782 87 A N -0.094 122.733 122.820 0.012 0.000 2.121 87 A HA 0.058 4.340 4.320 -0.063 0.000 0.218 87 A C 2.236 179.824 177.584 0.006 0.000 1.154 87 A CA 1.605 53.651 52.037 0.015 0.000 0.679 87 A CB -1.420 17.590 19.000 0.016 0.000 0.795 87 A HN 0.325 nan 8.150 nan 0.000 0.458 88 G N -1.520 107.278 108.800 -0.003 0.000 3.126 88 G HA2 0.338 4.260 3.960 -0.063 0.000 0.224 88 G HA3 0.338 4.260 3.960 -0.063 0.000 0.224 88 G C 0.613 175.498 174.900 -0.025 0.000 1.142 88 G CA 0.741 45.834 45.100 -0.012 0.000 0.759 88 G HN 0.427 nan 8.290 nan 0.000 0.550 92 V N 0.735 120.474 119.914 -0.291 0.000 2.577 92 V HA 0.717 4.799 4.120 -0.063 0.000 0.303 92 V C -0.638 175.365 176.094 -0.152 0.000 1.042 92 V CA -0.756 61.456 62.300 -0.146 0.000 0.872 92 V CB 2.153 33.995 31.823 0.032 0.000 0.998 92 V HN 0.536 nan 8.190 nan 0.000 0.423 93 V N 3.670 123.498 119.914 -0.142 0.000 2.443 93 V HA 0.794 4.876 4.120 -0.063 0.000 0.293 93 V C 0.218 176.110 176.094 -0.337 0.000 1.021 93 V CA -0.538 61.568 62.300 -0.323 0.000 0.848 93 V CB 1.769 33.254 31.823 -0.563 0.000 0.998 93 V HN 0.998 nan 8.190 nan 0.000 0.424 94 A N 3.516 125.995 122.820 -0.568 0.000 2.292 94 A HA 0.854 5.136 4.320 -0.063 0.000 0.319 94 A C 0.058 177.469 177.584 -0.288 0.000 1.206 94 A CA -0.380 51.327 52.037 -0.549 0.000 0.835 94 A CB 0.933 19.134 19.000 -1.332 0.000 1.164 94 A HN 0.708 nan 8.150 nan 0.000 0.505 95 T N 1.695 116.269 114.554 0.034 0.000 2.824 95 T HA 0.624 4.936 4.350 -0.063 0.000 0.282 95 T C -0.273 174.566 174.700 0.232 0.000 0.993 95 T CA 0.000 62.195 62.100 0.158 0.000 0.967 95 T CB 1.602 70.643 68.868 0.289 0.000 0.960 95 T HN 1.076 nan 8.240 nan 0.000 0.441 96 A N 3.338 126.263 122.820 0.175 0.000 2.316 96 A HA 0.546 4.828 4.320 -0.063 0.000 0.324 96 A C -0.027 177.561 177.584 0.007 0.000 1.375 96 A CA -0.761 51.329 52.037 0.089 0.000 0.882 96 A CB 0.178 19.224 19.000 0.077 0.000 1.152 96 A HN 0.746 nan 8.150 nan 0.000 0.512 97 D N 1.026 121.433 120.400 0.012 0.000 2.357 97 D HA 0.395 4.998 4.640 -0.063 0.000 0.242 97 D C 0.018 176.311 176.300 -0.012 0.000 1.153 97 D CA 0.845 54.846 54.000 0.002 0.000 0.918 97 D CB 1.491 42.306 40.800 0.025 0.000 1.181 97 D HN 0.443 nan 8.370 nan 0.000 0.435 98 S N -0.242 115.451 115.700 -0.012 0.000 2.535 98 S HA 0.165 4.597 4.470 -0.063 0.000 0.272 98 S C -0.650 173.942 174.600 -0.012 0.000 1.149 98 S CA -0.777 57.414 58.200 -0.015 0.000 0.888 98 S CB 1.246 64.433 63.200 -0.022 0.000 1.110 98 S HN 0.420 nan 8.310 nan 0.000 0.463 99 D N 2.044 122.436 120.400 -0.013 0.000 2.340 99 D HA 0.208 4.810 4.640 -0.063 0.000 0.217 99 D C 0.986 177.274 176.300 -0.020 0.000 1.081 99 D CA -0.065 53.928 54.000 -0.013 0.000 0.842 99 D CB -0.453 40.341 40.800 -0.010 0.000 0.934 99 D HN 0.557 nan 8.370 nan 0.000 0.511 100 G N 0.397 109.182 108.800 -0.025 0.000 2.636 100 G HA2 0.121 4.044 3.960 -0.063 0.000 0.246 100 G HA3 0.121 4.044 3.960 -0.063 0.000 0.246 100 G C 0.412 175.284 174.900 -0.046 0.000 1.216 100 G CA -0.664 44.415 45.100 -0.035 0.000 0.854 100 G HN 0.110 nan 8.290 nan 0.000 0.572 101 K N 0.483 120.848 120.400 -0.059 0.000 2.397 101 K HA 0.167 4.449 4.320 -0.063 0.000 0.202 101 K C 1.447 177.982 176.600 -0.108 0.000 1.022 101 K CA -0.017 56.228 56.287 -0.070 0.000 1.141 101 K CB 0.766 33.229 32.500 -0.062 0.000 0.857 101 K HN 0.494 nan 8.250 nan 0.000 0.514 102 G N 1.045 109.770 108.800 -0.125 0.000 2.611 102 G HA2 0.121 4.043 3.960 -0.063 0.000 0.273 102 G HA3 0.121 4.043 3.960 -0.063 0.000 0.273 102 G C -0.481 174.272 174.900 -0.245 0.000 1.305 102 G CA -0.581 44.401 45.100 -0.198 0.000 1.010 102 G HN 0.184 nan 8.290 nan 0.000 0.509 103 R N -0.035 120.205 120.500 -0.434 0.000 2.308 103 R HA 0.362 4.664 4.340 -0.063 0.000 0.305 103 R C 0.613 176.799 176.300 -0.190 0.000 1.053 103 R CA -0.210 55.583 56.100 -0.512 0.000 0.957 103 R CB 1.191 30.695 30.300 -1.326 0.000 1.022 103 R HN 0.619 nan 8.270 nan 0.000 0.461 104 S N 2.607 118.332 115.700 0.042 0.000 2.593 104 S HA 0.405 4.837 4.470 -0.063 0.000 0.269 104 S C -0.274 174.549 174.600 0.371 0.000 1.334 104 S CA -0.761 57.530 58.200 0.152 0.000 1.015 104 S CB 0.977 64.247 63.200 0.116 0.000 0.912 104 S HN 0.404 nan 8.310 nan 0.000 0.541 105 L N 1.088 122.465 121.223 0.257 0.000 2.482 105 L HA 0.625 4.927 4.340 -0.063 0.000 0.263 105 L C -1.460 175.499 176.870 0.148 0.000 0.957 105 L CA -0.584 54.405 54.840 0.249 0.000 0.836 105 L CB 1.695 43.919 42.059 0.275 0.000 1.324 105 L HN 0.857 nan 8.230 nan 0.000 0.406 106 I N 5.342 125.984 120.570 0.120 0.000 2.336 106 I HA 0.392 4.524 4.170 -0.063 0.000 0.292 106 I C -0.760 175.342 176.117 -0.025 0.000 0.991 106 I CA -0.322 61.015 61.300 0.063 0.000 1.227 106 I CB 1.288 39.316 38.000 0.046 0.000 1.366 106 I HN 0.435 nan 8.210 nan 0.000 0.466 107 L N 6.942 128.154 121.223 -0.019 0.000 2.287 107 L HA 0.497 4.799 4.340 -0.063 0.000 0.287 107 L C -0.263 176.580 176.870 -0.046 0.000 1.022 107 L CA -0.311 54.510 54.840 -0.032 0.000 0.814 107 L CB 1.236 43.304 42.059 0.016 0.000 1.217 107 L HN 0.553 nan 8.230 nan 0.000 0.420 108 Q N 2.284 122.047 119.800 -0.061 0.000 2.372 108 Q HA 0.721 5.023 4.340 -0.063 0.000 0.273 108 Q C -1.223 174.793 176.000 0.025 0.000 1.078 108 Q CA -0.570 55.220 55.803 -0.021 0.000 0.806 108 Q CB 2.812 31.522 28.738 -0.046 0.000 1.332 108 Q HN 0.765 nan 8.270 nan 0.000 0.435 109 G N 1.497 110.336 108.800 0.065 0.000 2.659 109 G HA2 0.498 4.420 3.960 -0.063 0.000 0.296 109 G HA3 0.498 4.420 3.960 -0.063 0.000 0.296 109 G C -1.474 173.488 174.900 0.103 0.000 1.369 109 G CA -0.688 44.449 45.100 0.062 0.000 0.937 109 G HN 0.814 nan 8.290 nan 0.000 0.485 110 H N -0.512 118.614 119.070 0.094 0.000 2.487 110 H HA 0.534 5.051 4.556 -0.064 0.000 0.333 110 H C 0.628 176.008 175.328 0.085 0.000 1.114 110 H CA -0.813 55.286 56.048 0.086 0.000 1.310 110 H CB 1.460 31.279 29.762 0.094 0.000 1.462 110 H HN 0.429 nan 8.280 nan 0.000 0.516 111 I N -1.249 119.412 120.570 0.152 0.000 4.082 111 I HA 0.162 4.294 4.170 -0.063 0.000 0.337 111 I C -0.281 175.918 176.117 0.136 0.000 1.352 111 I CA -0.739 60.618 61.300 0.094 0.000 1.097 111 I CB -0.358 37.674 38.000 0.052 0.000 1.048 111 I HN 0.631 nan 8.210 nan 0.000 0.393 112 D N 2.794 123.325 120.400 0.218 0.000 2.382 112 D HA 0.290 4.892 4.640 -0.063 0.000 0.245 112 D C 0.272 176.719 176.300 0.245 0.000 1.120 112 D CA -0.069 54.033 54.000 0.170 0.000 0.890 112 D CB 2.336 43.192 40.800 0.093 0.000 1.201 112 D HN 0.186 nan 8.370 nan 0.000 0.433 113 V N -0.804 119.207 119.914 0.160 0.000 2.864 113 V HA 0.597 4.679 4.120 -0.063 0.000 0.314 113 V C 0.490 176.640 176.094 0.094 0.000 1.073 113 V CA -1.137 61.263 62.300 0.167 0.000 0.956 113 V CB 1.231 33.170 31.823 0.193 0.000 1.023 113 V HN 0.595 nan 8.190 nan 0.000 0.435 114 V N 0.263 120.190 119.914 0.022 0.000 3.051 114 V HA 0.558 4.640 4.120 -0.063 0.000 0.306 114 V C -2.171 173.946 176.094 0.039 0.000 1.083 114 V CA -1.618 60.652 62.300 -0.052 0.000 1.104 114 V CB -0.042 31.589 31.823 -0.320 0.000 1.027 114 V HN 0.881 nan 8.190 nan 0.000 0.483 115 P HA 0.061 nan 4.420 nan 0.000 0.266 115 P C 0.697 178.078 177.300 0.135 0.000 1.193 115 P CA 0.183 63.337 63.100 0.090 0.000 0.770 115 P CB 0.367 32.099 31.700 0.053 0.000 0.836 116 E N 2.466 122.779 120.200 0.189 0.000 2.285 116 E HA 0.011 4.324 4.350 -0.063 0.000 0.194 116 E C 1.016 177.882 176.600 0.443 0.000 0.997 116 E CA 0.971 57.530 56.400 0.265 0.000 0.845 116 E CB -0.757 28.908 29.700 -0.058 0.000 0.782 116 E HN 0.565 nan 8.360 nan 0.000 0.491 117 G N 1.760 110.728 108.800 0.279 0.000 2.725 117 G HA2 -0.222 3.700 3.960 -0.063 0.000 0.220 117 G HA3 -0.222 3.700 3.960 -0.063 0.000 0.220 117 G C -2.511 172.633 174.900 0.407 0.000 1.357 117 G CA -0.415 44.862 45.100 0.295 0.000 0.866 117 G HN 0.190 nan 8.290 nan 0.000 0.548 118 P HA 0.179 nan 4.420 nan 0.000 0.253 118 P C 1.470 178.967 177.300 0.327 0.000 1.170 118 P CA 0.613 63.893 63.100 0.300 0.000 0.806 118 P CB 0.301 32.149 31.700 0.247 0.000 0.775 119 V N 1.825 121.864 119.914 0.208 0.000 2.568 119 V HA -0.258 3.824 4.120 -0.063 0.000 0.253 119 V C 1.569 177.739 176.094 0.127 0.000 1.072 119 V CA 2.160 64.543 62.300 0.138 0.000 1.084 119 V CB -1.075 30.753 31.823 0.009 0.000 0.676 119 V HN 0.455 nan 8.190 nan 0.000 0.469 120 D N 0.509 120.946 120.400 0.061 0.000 2.348 120 D HA -0.128 4.474 4.640 -0.063 0.000 0.216 120 D C 1.782 178.037 176.300 -0.076 0.000 0.970 120 D CA 0.982 54.982 54.000 -0.001 0.000 0.889 120 D CB -0.153 40.638 40.800 -0.016 0.000 0.912 120 D HN 0.551 nan 8.370 nan 0.000 0.524 121 L N -1.000 120.114 121.223 -0.182 0.000 2.607 121 L HA 0.207 4.509 4.340 -0.063 0.000 0.228 121 L C 0.150 176.653 176.870 -0.612 0.000 1.123 121 L CA -0.518 53.977 54.840 -0.575 0.000 0.890 121 L CB -0.051 41.296 42.059 -1.187 0.000 1.103 121 L HN -0.101 nan 8.230 nan 0.000 0.468 122 W N 0.092 121.185 121.300 -0.345 0.000 2.272 122 W HA 0.117 4.748 4.660 -0.049 0.000 0.318 122 W C 1.750 178.186 176.519 -0.139 0.000 1.255 122 W CA -0.129 57.114 57.345 -0.169 0.000 1.200 122 W CB 0.939 30.353 29.460 -0.076 0.000 1.170 122 W HN -0.028 nan 8.180 nan 0.000 0.549 123 S N -0.343 115.402 115.700 0.074 0.000 2.470 123 S HA 0.034 4.466 4.470 -0.063 0.000 0.225 123 S C -0.051 174.592 174.600 0.073 0.000 1.006 123 S CA 0.354 58.572 58.200 0.030 0.000 0.934 123 S CB 0.090 63.273 63.200 -0.030 0.000 0.778 123 S HN 0.420 nan 8.310 nan 0.000 0.517 124 D N 2.122 122.613 120.400 0.151 0.000 2.780 124 D HA 0.497 5.099 4.640 -0.063 0.000 0.242 124 D C -3.078 173.291 176.300 0.116 0.000 1.135 124 D CA -1.876 52.190 54.000 0.110 0.000 0.859 124 D CB 1.974 42.827 40.800 0.089 0.000 1.530 124 D HN 0.003 nan 8.370 nan 0.000 0.493 125 P HA 0.081 nan 4.420 nan 0.000 0.266 125 P C -1.734 175.339 177.300 -0.378 0.000 1.195 125 P CA -0.860 62.144 63.100 -0.160 0.000 0.768 125 P CB 0.336 31.965 31.700 -0.117 0.000 0.838 126 P HA -0.118 nan 4.420 nan 0.000 0.220 126 P C 0.187 176.825 177.300 -1.102 0.000 1.148 126 P CA 1.689 63.913 63.100 -1.460 0.000 0.803 126 P CB -0.057 30.293 31.700 -2.249 0.000 0.782 127 Y N -0.860 119.246 120.300 -0.323 0.000 2.636 127 Y HA 0.264 4.780 4.550 -0.057 0.000 0.260 127 Y C 1.998 177.791 175.900 -0.177 0.000 1.177 127 Y CA -0.243 57.727 58.100 -0.218 0.000 1.209 127 Y CB -0.167 38.173 38.460 -0.199 0.000 1.166 127 Y HN -0.038 nan 8.280 nan 0.000 0.531 128 E N 0.721 120.866 120.200 -0.091 0.000 2.250 128 E HA 0.190 4.502 4.350 -0.063 0.000 0.192 128 E C 1.176 177.739 176.600 -0.062 0.000 0.986 128 E CA 0.552 56.910 56.400 -0.070 0.000 0.849 128 E CB 0.090 29.752 29.700 -0.064 0.000 0.797 128 E HN 0.282 nan 8.360 nan 0.000 0.482 129 A N 2.234 125.021 122.820 -0.056 0.000 2.739 129 A HA -0.179 4.103 4.320 -0.063 0.000 0.296 129 A C -0.247 177.334 177.584 -0.005 0.000 1.488 129 A CA 0.570 52.592 52.037 -0.025 0.000 0.746 129 A CB -1.515 17.462 19.000 -0.039 0.000 1.047 129 A HN 0.001 nan 8.150 nan 0.000 0.477 130 K N -0.437 119.967 120.400 0.008 0.000 2.436 130 K HA 0.384 4.666 4.320 -0.063 0.000 0.275 130 K C 0.155 176.787 176.600 0.054 0.000 0.999 130 K CA -0.069 56.232 56.287 0.024 0.000 0.980 130 K CB 0.672 33.189 32.500 0.029 0.000 0.919 130 K HN 0.457 nan 8.250 nan 0.000 0.484 131 V N 3.994 123.939 119.914 0.052 0.000 2.417 131 V HA 0.447 4.529 4.120 -0.063 0.000 0.291 131 V C 0.121 176.267 176.094 0.088 0.000 1.024 131 V CA -0.744 61.603 62.300 0.079 0.000 0.861 131 V CB 1.392 33.246 31.823 0.052 0.000 0.985 131 V HN 0.634 nan 8.190 nan 0.000 0.436 132 R N 3.092 123.670 120.500 0.130 0.000 2.548 132 R HA 0.342 4.644 4.340 -0.063 0.000 0.280 132 R C -1.098 175.313 176.300 0.186 0.000 1.061 132 R CA -0.482 55.691 56.100 0.122 0.000 0.915 132 R CB 1.416 31.771 30.300 0.091 0.000 1.210 132 R HN 0.799 nan 8.270 nan 0.000 0.442 133 D N 2.843 123.339 120.400 0.159 0.000 2.772 133 D HA -0.179 4.423 4.640 -0.063 0.000 0.233 133 D C 0.631 177.104 176.300 0.288 0.000 1.143 133 D CA 1.910 56.030 54.000 0.200 0.000 0.700 133 D CB -1.032 39.888 40.800 0.201 0.000 1.076 133 D HN 1.079 nan 8.370 nan 0.000 0.430 134 G N -1.947 106.966 108.800 0.187 0.000 2.148 134 G HA2 -0.304 3.619 3.960 -0.063 0.000 0.254 134 G HA3 -0.304 3.619 3.960 -0.063 0.000 0.254 134 G C 0.094 174.983 174.900 -0.018 0.000 0.981 134 G CA 0.669 45.816 45.100 0.079 0.000 0.670 134 G HN 0.365 nan 8.290 nan 0.000 0.528 138 G N 2.979 111.897 108.800 0.196 0.000 2.442 138 G HA2 0.564 4.486 3.960 -0.063 0.000 0.296 138 G HA3 0.564 4.486 3.960 -0.063 0.000 0.296 138 G C -1.927 173.034 174.900 0.101 0.000 1.564 138 G CA -1.183 43.951 45.100 0.057 0.000 0.828 138 G HN 0.566 nan 8.290 nan 0.000 0.571 139 R N 0.341 120.752 120.500 -0.149 0.000 2.421 139 R HA 0.520 4.822 4.340 -0.063 0.000 0.305 139 R C 1.430 177.777 176.300 0.078 0.000 1.039 139 R CA 1.531 57.637 56.100 0.011 0.000 1.003 139 R CB 0.295 30.450 30.300 -0.241 0.000 0.959 139 R HN 2.262 nan 8.270 nan 0.000 0.427 140 G N 2.494 111.381 108.800 0.145 0.000 2.217 140 G HA2 -0.343 3.579 3.960 -0.063 0.000 0.246 140 G HA3 -0.343 3.579 3.960 -0.063 0.000 0.246 140 G C 0.927 175.889 174.900 0.104 0.000 0.990 140 G CA 0.450 45.631 45.100 0.135 0.000 0.627 140 G HN 0.877 nan 8.290 nan 0.000 0.522 141 A N -0.222 122.661 122.820 0.105 0.000 1.902 141 A HA 0.044 4.326 4.320 -0.063 0.000 0.217 141 A C 2.132 179.770 177.584 0.090 0.000 1.181 141 A CA 2.453 54.547 52.037 0.095 0.000 0.623 141 A CB -0.296 18.769 19.000 0.109 0.000 0.818 141 A HN 0.587 nan 8.150 nan 0.000 0.443 142 Q N -1.146 118.712 119.800 0.096 0.000 2.226 142 Q HA -0.002 4.300 4.340 -0.063 0.000 0.199 142 Q C -0.102 175.937 176.000 0.066 0.000 0.945 142 Q CA 0.935 56.779 55.803 0.069 0.000 0.861 142 Q CB 0.187 28.959 28.738 0.057 0.000 0.953 142 Q HN 0.611 nan 8.270 nan 0.000 0.490 146 G N 1.301 110.146 108.800 0.075 0.000 2.529 146 G HA2 -0.279 3.644 3.960 -0.063 0.000 0.219 146 G HA3 -0.279 3.644 3.960 -0.063 0.000 0.219 146 G C 1.413 176.370 174.900 0.094 0.000 1.177 146 G CA 1.652 46.802 45.100 0.084 0.000 0.773 146 G HN 0.364 nan 8.290 nan 0.000 0.573 147 G N 0.052 108.894 108.800 0.071 0.000 2.422 147 G HA2 -0.106 3.817 3.960 -0.063 0.000 0.218 147 G HA3 -0.106 3.817 3.960 -0.063 0.000 0.218 147 G C 1.789 176.749 174.900 0.101 0.000 1.146 147 G CA 1.207 46.353 45.100 0.076 0.000 0.769 147 G HN 0.361 nan 8.290 nan 0.000 0.547 148 V N 1.874 121.850 119.914 0.103 0.000 2.295 148 V HA -0.222 3.861 4.120 -0.063 0.000 0.246 148 V C 3.277 179.500 176.094 0.215 0.000 1.049 148 V CA 2.387 64.781 62.300 0.155 0.000 1.024 148 V CB -0.634 31.287 31.823 0.164 0.000 0.648 148 V HN 0.630 nan 8.190 nan 0.000 0.447 149 S N 0.897 116.734 115.700 0.229 0.000 2.382 149 S HA -0.032 4.400 4.470 -0.063 0.000 0.228 149 S C 1.361 176.085 174.600 0.207 0.000 1.027 149 S CA 0.791 59.127 58.200 0.227 0.000 0.991 149 S CB -0.526 62.764 63.200 0.150 0.000 0.823 149 S HN 0.673 nan 8.310 nan 0.000 0.469 153 F N 2.137 122.050 119.950 -0.063 0.000 2.558 153 F HA 0.159 4.649 4.527 -0.061 0.000 0.298 153 F C 2.434 178.256 175.800 0.037 0.000 1.119 153 F CA 1.266 59.243 58.000 -0.039 0.000 1.451 153 F CB -0.259 38.710 39.000 -0.052 0.000 1.091 153 F HN 0.065 nan 8.300 nan 0.000 0.563 154 A N 0.361 123.293 122.820 0.187 0.000 1.877 154 A HA -0.151 4.131 4.320 -0.063 0.000 0.216 154 A C 2.227 179.876 177.584 0.108 0.000 1.186 154 A CA 1.497 53.623 52.037 0.149 0.000 0.620 154 A CB -1.015 18.078 19.000 0.155 0.000 0.822 154 A HN 0.361 nan 8.150 nan 0.000 0.443 155 L N -0.520 120.759 121.223 0.093 0.000 2.083 155 L HA -0.186 4.116 4.340 -0.063 0.000 0.209 155 L C 2.038 178.928 176.870 0.034 0.000 1.083 155 L CA 1.362 56.254 54.840 0.088 0.000 0.752 155 L CB -0.716 41.431 42.059 0.146 0.000 0.899 155 L HN 0.294 nan 8.230 nan 0.000 0.433 156 D N 0.349 120.715 120.400 -0.055 0.000 2.144 156 D HA -0.151 4.451 4.640 -0.063 0.000 0.199 156 D C 2.250 178.539 176.300 -0.018 0.000 0.984 156 D CA 1.461 55.385 54.000 -0.127 0.000 0.834 156 D CB -0.035 40.517 40.800 -0.412 0.000 0.955 156 D HN 0.310 nan 8.370 nan 0.000 0.465 157 A N 0.637 123.486 122.820 0.048 0.000 1.933 157 A HA -0.128 4.154 4.320 -0.063 0.000 0.218 157 A C 2.357 179.993 177.584 0.087 0.000 1.175 157 A CA 0.803 52.891 52.037 0.084 0.000 0.628 157 A CB -0.645 18.420 19.000 0.109 0.000 0.814 157 A HN 0.195 nan 8.150 nan 0.000 0.444 158 I N -1.132 119.493 120.570 0.091 0.000 2.226 158 I HA -0.245 3.887 4.170 -0.063 0.000 0.245 158 I C 2.730 178.922 176.117 0.125 0.000 1.100 158 I CA 1.711 63.089 61.300 0.130 0.000 1.374 158 I CB -0.292 37.770 38.000 0.104 0.000 1.057 158 I HN 0.389 nan 8.210 nan 0.000 0.413 159 R N 0.541 121.075 120.500 0.056 0.000 2.075 159 R HA -0.151 4.151 4.340 -0.063 0.000 0.232 159 R C 2.277 178.576 176.300 -0.002 0.000 1.126 159 R CA 2.018 58.125 56.100 0.013 0.000 0.963 159 R CB -0.299 29.985 30.300 -0.027 0.000 0.858 159 R HN 0.202 nan 8.270 nan 0.000 0.435 160 T N 0.508 115.069 114.554 0.010 0.000 2.720 160 T HA -0.146 4.166 4.350 -0.063 0.000 0.268 160 T C 1.684 176.382 174.700 -0.003 0.000 1.037 160 T CA 1.481 63.585 62.100 0.007 0.000 1.144 160 T CB -0.286 68.601 68.868 0.031 0.000 0.864 160 T HN 0.477 nan 8.240 nan 0.000 0.444 161 A N 0.222 123.059 122.820 0.030 0.000 2.168 161 A HA 0.427 4.709 4.320 -0.063 0.000 0.215 161 A C 1.836 179.311 177.584 -0.182 0.000 1.152 161 A CA 1.136 53.185 52.037 0.021 0.000 0.716 161 A CB -0.683 18.431 19.000 0.190 0.000 0.794 161 A HN 0.855 nan 8.150 nan 0.000 0.465 162 G N -2.952 105.731 108.800 -0.195 0.000 2.145 162 G HA2 -0.180 3.742 3.960 -0.063 0.000 0.176 162 G HA3 -0.180 3.742 3.960 -0.063 0.000 0.176 162 G C -0.259 174.352 174.900 -0.482 0.000 1.013 162 G CA 0.123 45.015 45.100 -0.347 0.000 0.689 162 G HN 0.451 nan 8.290 nan 0.000 0.506 163 Y N -0.523 119.766 120.300 -0.018 0.000 2.634 163 Y HA 0.823 5.335 4.550 -0.063 0.000 0.340 163 Y C 0.416 176.301 175.900 -0.025 0.000 1.058 163 Y CA -0.516 57.572 58.100 -0.019 0.000 1.081 163 Y CB 1.899 40.350 38.460 -0.014 0.000 1.295 163 Y HN 0.639 nan 8.280 nan 0.000 0.487 164 A N 1.062 123.986 122.820 0.173 0.000 2.454 164 A HA 0.827 5.109 4.320 -0.063 0.000 0.302 164 A C -3.077 174.541 177.584 0.056 0.000 1.079 164 A CA -2.235 49.846 52.037 0.074 0.000 0.731 164 A CB 1.388 20.402 19.000 0.022 0.000 1.299 164 A HN 0.402 nan 8.150 nan 0.000 0.413 165 P HA 0.162 nan 4.420 nan 0.000 0.268 165 P C -0.596 176.700 177.300 -0.007 0.000 1.205 165 P CA 0.429 63.535 63.100 0.010 0.000 0.771 165 P CB 0.587 32.304 31.700 0.029 0.000 0.858 166 D N 1.162 121.543 120.400 -0.031 0.000 2.722 166 D HA 0.443 5.045 4.640 -0.063 0.000 0.239 166 D C -0.458 175.810 176.300 -0.052 0.000 1.249 166 D CA 0.027 54.003 54.000 -0.040 0.000 0.830 166 D CB -0.375 40.392 40.800 -0.055 0.000 1.025 166 D HN 0.344 nan 8.370 nan 0.000 0.486 167 A N -0.340 122.456 122.820 -0.040 0.000 2.601 167 A HA 0.508 4.790 4.320 -0.063 0.000 0.291 167 A C -0.594 176.972 177.584 -0.029 0.000 1.075 167 A CA -0.906 51.106 52.037 -0.041 0.000 0.671 167 A CB 1.060 20.023 19.000 -0.062 0.000 1.277 167 A HN 0.102 nan 8.150 nan 0.000 0.417 168 R N 0.426 120.903 120.500 -0.039 0.000 2.570 168 R HA 0.426 4.728 4.340 -0.063 0.000 0.277 168 R C -1.167 175.058 176.300 -0.124 0.000 1.039 168 R CA 0.342 56.387 56.100 -0.091 0.000 1.065 168 R CB 0.174 30.413 30.300 -0.103 0.000 0.964 168 R HN 0.499 nan 8.270 nan 0.000 0.428 169 V N 5.068 124.882 119.914 -0.167 0.000 2.588 169 V HA 0.300 4.382 4.120 -0.063 0.000 0.304 169 V C -0.618 175.310 176.094 -0.276 0.000 1.042 169 V CA -0.837 61.384 62.300 -0.131 0.000 0.877 169 V CB 1.792 33.628 31.823 0.021 0.000 0.996 169 V HN 0.791 nan 8.190 nan 0.000 0.425 170 H N 2.974 122.036 119.070 -0.014 0.000 2.481 170 H HA 0.592 5.109 4.556 -0.063 0.000 0.333 170 H C -0.870 174.329 175.328 -0.215 0.000 1.066 170 H CA -0.484 55.476 56.048 -0.147 0.000 1.209 170 H CB 2.215 31.873 29.762 -0.173 0.000 1.445 170 H HN 0.386 nan 8.280 nan 0.000 0.488 171 V N 4.389 124.129 119.914 -0.290 0.000 2.384 171 V HA 0.242 4.324 4.120 -0.063 0.000 0.287 171 V C -0.082 175.762 176.094 -0.416 0.000 1.020 171 V CA -0.697 61.386 62.300 -0.361 0.000 0.850 171 V CB 1.555 33.045 31.823 -0.554 0.000 0.987 171 V HN 0.699 nan 8.190 nan 0.000 0.436 172 Q N 2.616 122.302 119.800 -0.190 0.000 2.340 172 Q HA 0.641 4.943 4.340 -0.063 0.000 0.268 172 Q C -0.436 175.560 176.000 -0.006 0.000 1.031 172 Q CA -0.637 55.088 55.803 -0.130 0.000 0.804 172 Q CB 2.653 31.353 28.738 -0.063 0.000 1.286 172 Q HN 0.880 nan 8.270 nan 0.000 0.448 173 T N -1.212 113.360 114.554 0.029 0.000 2.812 173 T HA 0.708 5.020 4.350 -0.063 0.000 0.282 173 T C -0.207 174.508 174.700 0.026 0.000 0.990 173 T CA -0.735 61.416 62.100 0.085 0.000 0.960 173 T CB 1.133 70.105 68.868 0.173 0.000 0.948 173 T HN 0.431 nan 8.240 nan 0.000 0.438 174 V N 0.527 120.474 119.914 0.055 0.000 3.001 174 V HA 0.949 5.031 4.120 -0.063 0.000 0.314 174 V C 0.240 176.365 176.094 0.052 0.000 1.099 174 V CA -0.677 61.639 62.300 0.026 0.000 0.989 174 V CB 1.472 33.329 31.823 0.057 0.000 1.040 174 V HN 1.219 nan 8.190 nan 0.000 0.434 175 T N -1.034 113.522 114.554 0.003 0.000 2.880 175 T HA 0.598 4.910 4.350 -0.063 0.000 0.279 175 T C 0.333 175.031 174.700 -0.003 0.000 0.990 175 T CA 0.456 62.561 62.100 0.008 0.000 0.938 175 T CB 1.131 69.980 68.868 -0.031 0.000 1.206 175 T HN 1.210 nan 8.240 nan 0.000 0.573 176 E N -0.952 119.229 120.200 -0.031 0.000 3.801 176 E HA -0.204 4.108 4.350 -0.063 0.000 0.319 176 E C 1.039 177.579 176.600 -0.099 0.000 0.784 176 E CA 1.118 57.466 56.400 -0.086 0.000 1.183 176 E CB -1.196 28.448 29.700 -0.094 0.000 1.601 176 E HN 0.878 nan 8.360 nan 0.000 0.441 177 E N 0.947 121.099 120.200 -0.080 0.000 2.150 177 E HA -0.164 4.149 4.350 -0.063 0.000 0.193 177 E C 1.259 177.829 176.600 -0.050 0.000 0.985 177 E CA 0.955 57.303 56.400 -0.087 0.000 0.814 177 E CB 0.191 29.715 29.700 -0.293 0.000 0.752 177 E HN 0.329 nan 8.360 nan 0.000 0.466 178 E N -0.180 119.934 120.200 -0.142 0.000 2.502 178 E HA -0.016 4.296 4.350 -0.063 0.000 0.194 178 E C 1.521 178.020 176.600 -0.168 0.000 1.062 178 E CA 0.738 57.141 56.400 0.005 0.000 0.867 178 E CB 0.509 30.200 29.700 -0.016 0.000 0.888 178 E HN 0.302 nan 8.360 nan 0.000 0.510 179 S N -1.502 113.791 115.700 -0.678 0.000 2.769 179 S HA 0.020 4.452 4.470 -0.063 0.000 0.258 179 S C 1.712 175.116 174.600 -1.993 0.000 1.080 179 S CA 0.493 57.789 58.200 -1.506 0.000 0.943 179 S CB 0.473 63.316 63.200 -0.595 0.000 0.893 179 S HN 0.176 nan 8.310 nan 0.000 0.490 180 T N -3.226 110.717 114.554 -1.017 0.000 3.154 180 T HA 0.518 4.830 4.350 -0.063 0.000 0.258 180 T C 1.638 176.356 174.700 0.030 0.000 0.899 180 T CA 0.896 62.692 62.100 -0.508 0.000 0.908 180 T CB 0.063 68.769 68.868 -0.270 0.000 1.260 180 T HN 1.434 nan 8.240 nan 0.000 0.521 181 G N 2.167 111.019 108.800 0.087 0.000 2.159 181 G HA2 -0.308 3.614 3.960 -0.063 0.000 0.256 181 G HA3 -0.308 3.614 3.960 -0.063 0.000 0.256 181 G C 0.824 175.645 174.900 -0.131 0.000 0.977 181 G CA 0.434 45.657 45.100 0.205 0.000 0.652 181 G HN 0.493 nan 8.290 nan 0.000 0.531 182 N N 0.762 119.380 118.700 -0.136 0.000 2.381 182 N HA -0.035 4.667 4.740 -0.063 0.000 0.182 182 N C 2.284 177.681 175.510 -0.189 0.000 1.025 182 N CA 1.584 54.515 53.050 -0.199 0.000 0.888 182 N CB -0.587 37.833 38.487 -0.112 0.000 0.965 182 N HN 0.588 nan 8.380 nan 0.000 0.438 183 G N 0.655 109.382 108.800 -0.122 0.000 2.404 183 G HA2 -0.128 3.794 3.960 -0.063 0.000 0.215 183 G HA3 -0.128 3.794 3.960 -0.063 0.000 0.215 183 G C 1.674 176.525 174.900 -0.081 0.000 1.174 183 G CA 1.000 46.054 45.100 -0.077 0.000 0.780 183 G HN 0.399 nan 8.290 nan 0.000 0.537 184 A N 0.605 123.368 122.820 -0.095 0.000 1.883 184 A HA -0.014 4.268 4.320 -0.063 0.000 0.217 184 A C 2.374 179.730 177.584 -0.380 0.000 1.186 184 A CA 1.816 53.795 52.037 -0.096 0.000 0.624 184 A CB -0.589 18.460 19.000 0.081 0.000 0.822 184 A HN 0.478 nan 8.150 nan 0.000 0.444 185 L N 0.955 121.759 121.223 -0.699 0.000 2.079 185 L HA -0.153 4.149 4.340 -0.063 0.000 0.210 185 L C 2.723 179.372 176.870 -0.369 0.000 1.081 185 L CA 2.786 57.194 54.840 -0.720 0.000 0.752 185 L CB -0.707 40.803 42.059 -0.916 0.000 0.896 185 L HN 0.536 nan 8.230 nan 0.000 0.433 186 S N -1.878 113.703 115.700 -0.197 0.000 2.399 186 S HA -0.213 4.219 4.470 -0.063 0.000 0.231 186 S C 2.031 176.678 174.600 0.079 0.000 1.022 186 S CA 1.467 59.663 58.200 -0.007 0.000 0.983 186 S CB -1.481 61.801 63.200 0.138 0.000 0.803 186 S HN 0.697 nan 8.310 nan 0.000 0.480 187 T N 0.406 115.013 114.554 0.089 0.000 2.867 187 T HA 0.140 4.452 4.350 -0.063 0.000 0.268 187 T C 0.950 175.643 174.700 -0.012 0.000 1.057 187 T CA 0.486 62.705 62.100 0.198 0.000 1.136 187 T CB -0.770 68.208 68.868 0.183 0.000 0.874 187 T HN 0.371 nan 8.240 nan 0.000 0.466 191 G N -0.610 107.957 108.800 -0.389 0.000 2.227 191 G HA2 -0.195 3.727 3.960 -0.063 0.000 0.168 191 G HA3 -0.195 3.727 3.960 -0.063 0.000 0.168 191 G C -0.713 173.955 174.900 -0.387 0.000 1.006 191 G CA -0.060 44.819 45.100 -0.369 0.000 0.684 191 G HN 0.071 nan 8.290 nan 0.000 0.489 192 Y N 2.252 122.412 120.300 -0.234 0.000 2.442 192 Y HA 0.676 5.188 4.550 -0.063 0.000 0.330 192 Y C 1.161 176.978 175.900 -0.139 0.000 1.129 192 Y CA -0.028 57.903 58.100 -0.282 0.000 1.365 192 Y CB 0.586 38.815 38.460 -0.385 0.000 1.233 192 Y HN 0.073 nan 8.280 nan 0.000 0.529 193 R N 1.707 122.284 120.500 0.129 0.000 2.836 193 R HA 0.938 5.240 4.340 -0.063 0.000 0.269 193 R C -1.123 175.354 176.300 0.295 0.000 1.010 193 R CA -1.366 54.845 56.100 0.185 0.000 0.930 193 R CB 2.009 32.395 30.300 0.144 0.000 1.218 193 R HN 0.683 nan 8.270 nan 0.000 0.473 194 A N -0.071 122.911 122.820 0.270 0.000 2.540 194 A HA 0.361 4.643 4.320 -0.063 0.000 0.291 194 A C -0.640 177.103 177.584 0.265 0.000 1.083 194 A CA -0.561 51.640 52.037 0.273 0.000 0.650 194 A CB 0.891 20.067 19.000 0.294 0.000 1.292 194 A HN 0.571 nan 8.150 nan 0.000 0.435 195 D N 0.156 120.742 120.400 0.309 0.000 2.312 195 D HA 0.343 4.945 4.640 -0.063 0.000 0.211 195 D C 0.758 177.339 176.300 0.468 0.000 0.964 195 D CA 2.013 56.241 54.000 0.380 0.000 0.877 195 D CB 0.303 41.330 40.800 0.378 0.000 0.924 195 D HN 0.949 nan 8.370 nan 0.000 0.515 196 A N -0.881 122.145 122.820 0.344 0.000 2.599 196 A HA 0.550 4.832 4.320 -0.063 0.000 0.290 196 A C -1.525 176.056 177.584 -0.006 0.000 1.101 196 A CA -0.638 51.432 52.037 0.056 0.000 0.674 196 A CB 1.675 20.431 19.000 -0.408 0.000 1.277 196 A HN 0.161 nan 8.150 nan 0.000 0.419 197 C N 0.885 120.114 119.300 -0.119 0.000 2.609 197 C HA 0.861 5.283 4.460 -0.063 0.000 0.313 197 C C -1.349 173.482 174.990 -0.265 0.000 1.175 197 C CA -0.492 58.394 59.018 -0.220 0.000 1.434 197 C CB 0.342 27.826 27.740 -0.427 0.000 2.005 197 C HN 1.131 nan 8.230 nan 0.000 0.471 198 L N 6.388 127.463 121.223 -0.247 0.000 2.385 198 L HA 0.754 5.056 4.340 -0.063 0.000 0.273 198 L C -1.149 175.624 176.870 -0.163 0.000 0.990 198 L CA -0.519 54.173 54.840 -0.246 0.000 0.821 198 L CB 1.451 43.312 42.059 -0.331 0.000 1.279 198 L HN 0.712 nan 8.230 nan 0.000 0.412 199 I N 6.569 127.069 120.570 -0.117 0.000 2.411 199 I HA 0.351 4.483 4.170 -0.063 0.000 0.284 199 I C -2.104 174.014 176.117 0.002 0.000 1.012 199 I CA -1.611 59.661 61.300 -0.047 0.000 1.119 199 I CB 2.080 40.066 38.000 -0.024 0.000 1.261 199 I HN 0.448 nan 8.210 nan 0.000 0.448 200 P HA 0.147 nan 4.420 nan 0.000 0.212 200 P C -0.093 177.219 177.300 0.020 0.000 1.816 200 P CA -0.318 62.804 63.100 0.036 0.000 0.944 200 P CB -0.043 31.697 31.700 0.066 0.000 1.896 201 E N 2.519 122.734 120.200 0.026 0.000 2.458 201 E HA -0.019 4.293 4.350 -0.063 0.000 0.264 201 E C -1.789 174.809 176.600 -0.004 0.000 1.097 201 E CA -1.119 55.302 56.400 0.035 0.000 0.973 201 E CB 0.079 29.815 29.700 0.060 0.000 0.963 201 E HN 0.309 nan 8.360 nan 0.000 0.451 202 P HA 0.022 nan 4.420 nan 0.000 0.231 202 P C 0.447 177.709 177.300 -0.062 0.000 1.811 202 P CA 0.117 63.197 63.100 -0.032 0.000 1.051 202 P CB -0.743 30.945 31.700 -0.020 0.000 1.951 203 T N -2.913 111.581 114.554 -0.100 0.000 3.194 203 T HA 0.182 4.494 4.350 -0.063 0.000 0.251 203 T C 1.347 175.956 174.700 -0.151 0.000 1.132 203 T CA 0.431 62.465 62.100 -0.109 0.000 1.028 203 T CB -0.950 67.845 68.868 -0.121 0.000 0.976 203 T HN 0.391 nan 8.240 nan 0.000 0.535 204 G N 2.450 111.137 108.800 -0.188 0.000 2.295 204 G HA2 -0.294 3.628 3.960 -0.063 0.000 0.287 204 G HA3 -0.294 3.628 3.960 -0.063 0.000 0.287 204 G C 0.203 174.718 174.900 -0.641 0.000 1.055 204 G CA 0.339 45.235 45.100 -0.340 0.000 0.922 204 G HN 1.021 nan 8.290 nan 0.000 0.503 205 H N -2.479 116.386 119.070 -0.342 0.000 2.936 205 H HA -0.210 4.308 4.556 -0.063 0.000 0.276 205 H C 1.086 176.174 175.328 -0.400 0.000 1.216 205 H CA 1.440 57.153 56.048 -0.558 0.000 1.132 205 H CB -2.297 27.087 29.762 -0.631 0.000 1.303 205 H HN 1.274 nan 8.280 nan 0.000 0.370 206 T N -1.540 112.880 114.554 -0.224 0.000 2.940 206 T HA 0.573 4.885 4.350 -0.063 0.000 0.288 206 T C -0.013 174.696 174.700 0.014 0.000 1.033 206 T CA -1.258 60.778 62.100 -0.106 0.000 1.033 206 T CB 2.624 71.428 68.868 -0.107 0.000 1.079 206 T HN 0.192 nan 8.240 nan 0.000 0.496 207 L N 2.270 123.500 121.223 0.012 0.000 2.290 207 L HA 0.445 4.747 4.340 -0.063 0.000 0.284 207 L C 0.231 177.065 176.870 -0.060 0.000 1.078 207 L CA 0.115 54.956 54.840 0.001 0.000 0.815 207 L CB 0.893 42.914 42.059 -0.063 0.000 1.162 207 L HN 0.888 nan 8.230 nan 0.000 0.435 208 T N 5.214 119.731 114.554 -0.063 0.000 2.743 208 T HA 0.102 4.414 4.350 -0.063 0.000 0.290 208 T C 1.182 175.789 174.700 -0.154 0.000 0.908 208 T CA -0.143 61.902 62.100 -0.092 0.000 1.092 208 T CB 0.401 69.229 68.868 -0.066 0.000 0.882 208 T HN 0.580 nan 8.240 nan 0.000 0.531 209 R N 3.085 123.461 120.500 -0.207 0.000 2.073 209 R HA 0.227 4.529 4.340 -0.063 0.000 0.229 209 R C 0.455 176.439 176.300 -0.527 0.000 1.120 209 R CA 1.094 56.984 56.100 -0.350 0.000 0.967 209 R CB -0.036 30.062 30.300 -0.337 0.000 0.862 209 R HN 0.718 nan 8.270 nan 0.000 0.436 210 A N -0.083 122.486 122.820 -0.417 0.000 2.594 210 A HA 0.568 4.850 4.320 -0.063 0.000 0.295 210 A C -1.715 175.865 177.584 -0.007 0.000 1.071 210 A CA -0.802 51.024 52.037 -0.352 0.000 0.685 210 A CB 1.339 19.992 19.000 -0.578 0.000 1.285 210 A HN 0.319 nan 8.150 nan 0.000 0.405 211 Q N 0.566 120.448 119.800 0.136 0.000 2.345 211 Q HA 0.663 4.965 4.340 -0.063 0.000 0.275 211 Q C -0.430 175.624 176.000 0.091 0.000 1.063 211 Q CA -0.967 54.941 55.803 0.174 0.000 0.819 211 Q CB 1.711 30.458 28.738 0.016 0.000 1.356 211 Q HN 1.482 nan 8.270 nan 0.000 0.418 212 V N -0.198 119.677 119.914 -0.066 0.000 3.096 212 V HA 0.663 4.745 4.120 -0.063 0.000 0.306 212 V C 0.567 176.567 176.094 -0.157 0.000 1.088 212 V CA 0.596 62.759 62.300 -0.228 0.000 1.129 212 V CB 0.497 32.130 31.823 -0.317 0.000 1.014 212 V HN 0.899 nan 8.190 nan 0.000 0.486 213 G N 1.068 109.778 108.800 -0.149 0.000 2.537 213 G HA2 0.804 4.726 3.960 -0.063 0.000 0.297 213 G HA3 0.804 4.726 3.960 -0.063 0.000 0.297 213 G C -0.425 174.390 174.900 -0.141 0.000 1.310 213 G CA -0.397 44.613 45.100 -0.151 0.000 1.027 213 G HN 1.859 nan 8.290 nan 0.000 0.505 214 A N -1.712 121.027 122.820 -0.136 0.000 2.604 214 A HA 0.637 4.919 4.320 -0.063 0.000 0.295 214 A C -1.476 176.165 177.584 0.094 0.000 1.067 214 A CA -0.407 51.607 52.037 -0.038 0.000 0.683 214 A CB 1.697 20.607 19.000 -0.150 0.000 1.281 214 A HN 1.217 nan 8.150 nan 0.000 0.407 215 V N 1.245 121.325 119.914 0.277 0.000 2.487 215 V HA 0.482 4.564 4.120 -0.063 0.000 0.298 215 V C -1.100 175.418 176.094 0.707 0.000 1.028 215 V CA -0.533 62.020 62.300 0.422 0.000 0.860 215 V CB 1.448 33.488 31.823 0.360 0.000 0.991 215 V HN 0.817 nan 8.190 nan 0.000 0.427 216 W N 5.823 127.385 121.300 0.436 0.000 2.376 216 W HA 0.747 5.369 4.660 -0.064 0.000 0.322 216 W C -0.310 176.512 176.519 0.506 0.000 1.160 216 W CA -1.235 56.312 57.345 0.338 0.000 1.218 216 W CB 1.297 30.879 29.460 0.202 0.000 1.205 216 W HN 0.556 nan 8.180 nan 0.000 0.559 217 F N 0.897 121.069 119.950 0.370 0.000 2.641 217 F HA 0.653 5.143 4.527 -0.062 0.000 0.308 217 F C -0.958 174.851 175.800 0.016 0.000 1.105 217 F CA -1.885 56.241 58.000 0.210 0.000 0.964 217 F CB 1.349 40.447 39.000 0.165 0.000 1.294 217 F HN 0.282 nan 8.300 nan 0.000 0.442 218 R N 3.282 123.836 120.500 0.091 0.000 2.514 218 R HA 0.763 5.065 4.340 -0.063 0.000 0.301 218 R C -1.948 174.380 176.300 0.045 0.000 0.962 218 R CA -0.716 55.373 56.100 -0.019 0.000 0.882 218 R CB 1.505 31.800 30.300 -0.008 0.000 1.143 218 R HN 0.962 nan 8.270 nan 0.000 0.452 219 L N 5.029 126.272 121.223 0.033 0.000 2.296 219 L HA 0.542 4.844 4.340 -0.063 0.000 0.286 219 L C -0.004 176.900 176.870 0.057 0.000 1.023 219 L CA -0.729 54.153 54.840 0.069 0.000 0.812 219 L CB 1.720 43.845 42.059 0.110 0.000 1.223 219 L HN 0.548 nan 8.230 nan 0.000 0.421 220 R N 3.231 123.767 120.500 0.059 0.000 2.275 220 R HA 0.464 4.766 4.340 -0.063 0.000 0.326 220 R C -1.113 175.242 176.300 0.090 0.000 0.973 220 R CA -0.651 55.498 56.100 0.081 0.000 0.854 220 R CB 1.846 32.182 30.300 0.059 0.000 1.156 220 R HN 0.305 nan 8.270 nan 0.000 0.487 221 V N 2.999 122.981 119.914 0.113 0.000 2.364 221 V HA 0.702 4.785 4.120 -0.063 0.000 0.272 221 V C 0.342 176.520 176.094 0.140 0.000 1.036 221 V CA -0.461 61.901 62.300 0.105 0.000 0.880 221 V CB 0.975 32.847 31.823 0.082 0.000 0.991 221 V HN 0.911 nan 8.190 nan 0.000 0.460 222 R N 2.697 123.267 120.500 0.117 0.000 2.560 222 R HA 0.822 5.125 4.340 -0.063 0.000 0.267 222 R C -0.204 176.150 176.300 0.091 0.000 1.150 222 R CA -0.023 56.161 56.100 0.139 0.000 0.997 222 R CB 1.301 31.682 30.300 0.134 0.000 1.250 222 R HN 1.704 nan 8.270 nan 0.000 0.433 223 G N -0.943 107.911 108.800 0.090 0.000 2.335 223 G HA2 0.797 4.719 3.960 -0.063 0.000 0.291 223 G HA3 0.797 4.719 3.960 -0.063 0.000 0.291 223 G C -0.193 174.735 174.900 0.048 0.000 1.261 223 G CA 0.731 45.866 45.100 0.058 0.000 0.871 223 G HN 1.665 nan 8.290 nan 0.000 0.491 224 T N 0.052 114.621 114.554 0.025 0.000 2.912 224 T HA 0.806 5.118 4.350 -0.063 0.000 0.288 224 T C -1.924 172.775 174.700 -0.002 0.000 1.030 224 T CA -1.435 60.668 62.100 0.005 0.000 1.020 224 T CB 2.150 71.003 68.868 -0.025 0.000 1.056 224 T HN 0.330 nan 8.240 nan 0.000 0.480 225 P HA 0.125 nan 4.420 nan 0.000 0.255 225 P C 1.524 178.812 177.300 -0.020 0.000 1.301 225 P CA 0.229 63.328 63.100 -0.002 0.000 0.817 225 P CB -0.625 31.076 31.700 0.001 0.000 1.259 226 V N -2.468 117.397 119.914 -0.081 0.000 2.469 226 V HA -0.224 3.858 4.120 -0.063 0.000 0.251 226 V C 1.628 177.637 176.094 -0.142 0.000 1.064 226 V CA 1.672 63.880 62.300 -0.154 0.000 1.066 226 V CB -2.106 29.546 31.823 -0.285 0.000 0.667 226 V HN 0.211 nan 8.190 nan 0.000 0.461 227 H N -0.961 118.117 119.070 0.013 0.000 2.586 227 H HA 0.455 4.973 4.556 -0.063 0.000 0.273 227 H C 0.225 175.561 175.328 0.015 0.000 0.997 227 H CA -0.206 55.850 56.048 0.013 0.000 1.177 227 H CB 0.820 30.588 29.762 0.010 0.000 1.471 227 H HN 0.349 nan 8.280 nan 0.000 0.538 228 V N 2.065 122.041 119.914 0.105 0.000 2.322 228 V HA 0.122 4.204 4.120 -0.063 0.000 0.258 228 V C 1.140 177.279 176.094 0.075 0.000 1.074 228 V CA 0.090 62.430 62.300 0.068 0.000 0.909 228 V CB 0.378 32.217 31.823 0.027 0.000 1.090 228 V HN 0.485 nan 8.190 nan 0.000 0.486 229 A N 4.693 127.571 122.820 0.097 0.000 1.930 229 A HA -0.015 4.267 4.320 -0.063 0.000 0.217 229 A C 0.658 178.355 177.584 0.187 0.000 1.175 229 A CA 1.427 53.534 52.037 0.116 0.000 0.627 229 A CB -0.015 19.048 19.000 0.104 0.000 0.815 229 A HN 0.836 nan 8.150 nan 0.000 0.443 230 Y N -2.555 117.754 120.300 0.014 0.000 2.521 230 Y HA 0.489 5.001 4.550 -0.063 0.000 0.328 230 Y C -0.675 175.228 175.900 0.004 0.000 1.151 230 Y CA -0.618 57.487 58.100 0.008 0.000 1.054 230 Y CB 0.443 38.907 38.460 0.007 0.000 1.338 230 Y HN 0.259 nan 8.280 nan 0.000 0.453 231 S N 2.481 117.727 115.700 -0.758 0.000 2.736 231 S HA 0.559 4.991 4.470 -0.063 0.000 0.285 231 S C 0.481 174.571 174.600 -0.851 0.000 1.163 231 S CA -0.117 57.677 58.200 -0.678 0.000 1.025 231 S CB 0.832 63.858 63.200 -0.290 0.000 1.030 231 S HN 1.070 nan 8.310 nan 0.000 0.486 232 E N 1.469 121.212 120.200 -0.762 0.000 2.265 232 E HA 0.110 4.422 4.350 -0.063 0.000 0.196 232 E C 1.609 178.097 176.600 -0.186 0.000 0.996 232 E CA 2.097 58.282 56.400 -0.358 0.000 0.832 232 E CB -1.061 28.582 29.700 -0.096 0.000 0.756 232 E HN 1.248 nan 8.360 nan 0.000 0.491 233 T N -1.534 112.910 114.554 -0.184 0.000 3.069 233 T HA 0.516 4.829 4.350 -0.063 0.000 0.252 233 T C 1.445 176.086 174.700 -0.097 0.000 1.053 233 T CA 1.037 63.073 62.100 -0.107 0.000 0.964 233 T CB -0.300 68.515 68.868 -0.088 0.000 1.005 233 T HN 1.461 nan 8.240 nan 0.000 0.532 234 G N -0.662 108.063 108.800 -0.126 0.000 2.681 234 G HA2 0.379 4.301 3.960 -0.063 0.000 0.220 234 G HA3 0.379 4.301 3.960 -0.063 0.000 0.220 234 G C 0.343 175.194 174.900 -0.081 0.000 1.353 234 G CA 0.064 45.112 45.100 -0.087 0.000 0.872 234 G HN 1.155 nan 8.290 nan 0.000 0.557 235 T N -1.668 112.855 114.554 -0.051 0.000 3.442 235 T HA 0.737 5.049 4.350 -0.063 0.000 0.295 235 T C 0.658 175.343 174.700 -0.025 0.000 1.007 235 T CA 1.541 63.618 62.100 -0.039 0.000 0.962 235 T CB -0.025 68.829 68.868 -0.024 0.000 1.187 235 T HN 1.929 nan 8.240 nan 0.000 0.490 236 S N 1.052 116.733 115.700 -0.031 0.000 2.481 236 S HA 0.554 4.986 4.470 -0.063 0.000 0.276 236 S C 1.839 176.422 174.600 -0.028 0.000 1.247 236 S CA 0.259 58.441 58.200 -0.029 0.000 1.053 236 S CB 0.544 63.723 63.200 -0.036 0.000 0.925 236 S HN 0.605 nan 8.310 nan 0.000 0.491 237 A N 5.857 128.661 122.820 -0.027 0.000 1.972 237 A HA -0.030 4.253 4.320 -0.063 0.000 0.219 237 A C 1.881 179.440 177.584 -0.041 0.000 1.169 237 A CA 1.367 53.393 52.037 -0.019 0.000 0.635 237 A CB -0.653 18.345 19.000 -0.004 0.000 0.810 237 A HN 0.925 nan 8.150 nan 0.000 0.446 238 I N -0.398 120.125 120.570 -0.079 0.000 2.179 238 I HA -0.250 3.882 4.170 -0.063 0.000 0.242 238 I C 2.306 178.405 176.117 -0.029 0.000 1.088 238 I CA 1.101 62.354 61.300 -0.078 0.000 1.357 238 I CB -0.297 37.637 38.000 -0.110 0.000 1.051 238 I HN 0.290 nan 8.210 nan 0.000 0.409 239 L N -0.283 120.926 121.223 -0.022 0.000 2.093 239 L HA -0.162 4.140 4.340 -0.063 0.000 0.208 239 L C 2.636 179.525 176.870 0.032 0.000 1.085 239 L CA 1.059 55.900 54.840 0.002 0.000 0.755 239 L CB -0.583 41.469 42.059 -0.011 0.000 0.904 239 L HN 0.188 nan 8.230 nan 0.000 0.435 240 S N 0.003 115.714 115.700 0.018 0.000 2.383 240 S HA -0.010 4.422 4.470 -0.063 0.000 0.227 240 S C 1.313 175.978 174.600 0.108 0.000 1.026 240 S CA 0.674 58.899 58.200 0.043 0.000 0.981 240 S CB -0.272 62.933 63.200 0.009 0.000 0.818 240 S HN 0.444 nan 8.310 nan 0.000 0.472 244 L N 1.107 122.441 121.223 0.184 0.000 2.083 244 L HA -0.049 4.253 4.340 -0.063 0.000 0.209 244 L C 2.055 179.092 176.870 0.279 0.000 1.083 244 L CA 1.680 56.643 54.840 0.204 0.000 0.752 244 L CB -0.364 41.868 42.059 0.289 0.000 0.899 244 L HN 0.373 nan 8.230 nan 0.000 0.433 245 I N -0.404 120.315 120.570 0.249 0.000 2.163 245 I HA -0.311 3.822 4.170 -0.063 0.000 0.243 245 I C 2.808 179.067 176.117 0.236 0.000 1.085 245 I CA 1.336 62.825 61.300 0.314 0.000 1.347 245 I CB -0.334 37.803 38.000 0.229 0.000 1.044 245 I HN 0.213 nan 8.210 nan 0.000 0.408 246 R N 0.665 121.228 120.500 0.105 0.000 2.091 246 R HA -0.183 4.119 4.340 -0.063 0.000 0.238 246 R C 2.444 178.726 176.300 -0.030 0.000 1.136 246 R CA 1.610 57.728 56.100 0.031 0.000 0.959 246 R CB -0.523 29.759 30.300 -0.028 0.000 0.856 246 R HN 0.398 nan 8.270 nan 0.000 0.437 247 A N 0.485 123.240 122.820 -0.109 0.000 1.902 247 A HA -0.154 4.128 4.320 -0.063 0.000 0.217 247 A C 1.897 179.340 177.584 -0.234 0.000 1.181 247 A CA 1.231 53.143 52.037 -0.209 0.000 0.623 247 A CB -0.579 18.235 19.000 -0.308 0.000 0.818 247 A HN 0.227 nan 8.150 nan 0.000 0.443 248 F N 0.179 120.037 119.950 -0.154 0.000 2.325 248 F HA -0.057 4.433 4.527 -0.063 0.000 0.299 248 F C 2.399 177.970 175.800 -0.380 0.000 1.090 248 F CA 1.567 59.357 58.000 -0.350 0.000 1.392 248 F CB -0.144 38.423 39.000 -0.723 0.000 1.053 248 F HN 0.324 nan 8.300 nan 0.000 0.521 249 E N -0.212 119.979 120.200 -0.014 0.000 2.072 249 E HA -0.166 4.146 4.350 -0.063 0.000 0.191 249 E C 2.131 178.748 176.600 0.028 0.000 0.985 249 E CA 0.979 57.426 56.400 0.079 0.000 0.801 249 E CB -0.105 29.687 29.700 0.154 0.000 0.750 249 E HN 0.286 nan 8.360 nan 0.000 0.452 250 E N 0.379 120.580 120.200 0.001 0.000 2.077 250 E HA -0.197 4.115 4.350 -0.063 0.000 0.193 250 E C 1.920 178.529 176.600 0.014 0.000 0.989 250 E CA 0.899 57.295 56.400 -0.005 0.000 0.800 250 E CB -0.366 29.315 29.700 -0.032 0.000 0.746 250 E HN 0.320 nan 8.360 nan 0.000 0.452 251 Y N 2.139 122.343 120.300 -0.161 0.000 2.181 251 Y HA -0.213 4.299 4.550 -0.063 0.000 0.288 251 Y C 2.335 178.186 175.900 -0.082 0.000 1.146 251 Y CA 1.991 59.995 58.100 -0.159 0.000 1.164 251 Y CB -0.636 37.654 38.460 -0.285 0.000 0.982 251 Y HN -0.047 nan 8.280 nan 0.000 0.515 252 T N 0.822 115.280 114.554 -0.160 0.000 2.746 252 T HA -0.214 4.098 4.350 -0.063 0.000 0.267 252 T C 1.915 176.545 174.700 -0.116 0.000 1.039 252 T CA 1.735 63.729 62.100 -0.177 0.000 1.142 252 T CB -0.283 68.585 68.868 -0.000 0.000 0.866 252 T HN 0.325 nan 8.240 nan 0.000 0.444 253 K N 1.091 121.459 120.400 -0.053 0.000 2.032 253 K HA -0.208 4.074 4.320 -0.063 0.000 0.209 253 K C 2.184 178.750 176.600 -0.055 0.000 1.048 253 K CA 1.760 58.027 56.287 -0.033 0.000 0.927 253 K CB -0.093 32.402 32.500 -0.008 0.000 0.712 253 K HN 0.400 nan 8.250 nan 0.000 0.441 254 E N 0.649 120.807 120.200 -0.070 0.000 2.077 254 E HA -0.183 4.129 4.350 -0.063 0.000 0.193 254 E C 2.117 178.652 176.600 -0.108 0.000 0.989 254 E CA 1.425 57.786 56.400 -0.065 0.000 0.800 254 E CB -0.094 29.591 29.700 -0.025 0.000 0.746 254 E HN 0.284 nan 8.360 nan 0.000 0.452 255 L N 1.157 122.250 121.223 -0.217 0.000 2.042 255 L HA -0.212 4.090 4.340 -0.063 0.000 0.210 255 L C 2.129 178.929 176.870 -0.116 0.000 1.076 255 L CA 0.830 55.539 54.840 -0.217 0.000 0.749 255 L CB -0.442 41.405 42.059 -0.353 0.000 0.893 255 L HN 0.190 nan 8.230 nan 0.000 0.432 256 N N 0.055 118.700 118.700 -0.091 0.000 2.309 256 N HA -0.109 4.593 4.740 -0.063 0.000 0.182 256 N C 1.871 177.365 175.510 -0.026 0.000 1.018 256 N CA 1.298 54.321 53.050 -0.045 0.000 0.876 256 N CB -0.084 38.388 38.487 -0.025 0.000 0.972 256 N HN 0.309 nan 8.380 nan 0.000 0.434 257 A N 1.261 124.062 122.820 -0.031 0.000 1.940 257 A HA -0.175 4.108 4.320 -0.063 0.000 0.219 257 A C 2.039 179.615 177.584 -0.015 0.000 1.176 257 A CA 1.304 53.330 52.037 -0.018 0.000 0.631 257 A CB -0.479 18.511 19.000 -0.018 0.000 0.814 257 A HN 0.362 nan 8.150 nan 0.000 0.446 258 Q N -0.847 118.939 119.800 -0.024 0.000 2.435 258 Q HA 0.187 4.489 4.340 -0.063 0.000 0.207 258 Q C 2.041 178.036 176.000 -0.007 0.000 0.956 258 Q CA 0.566 56.359 55.803 -0.017 0.000 0.917 258 Q CB -0.230 28.494 28.738 -0.024 0.000 0.997 258 Q HN 0.673 nan 8.270 nan 0.000 0.497 259 A N 0.952 123.768 122.820 -0.006 0.000 2.172 259 A HA -0.105 4.177 4.320 -0.063 0.000 0.216 259 A C 2.244 179.851 177.584 0.037 0.000 1.154 259 A CA 1.121 53.166 52.037 0.014 0.000 0.701 259 A CB -0.699 18.308 19.000 0.013 0.000 0.789 259 A HN 0.336 nan 8.150 nan 0.000 0.465 260 V N -0.677 119.251 119.914 0.023 0.000 2.688 260 V HA -0.252 3.830 4.120 -0.063 0.000 0.256 260 V C 2.024 178.127 176.094 0.015 0.000 1.084 260 V CA 2.010 64.323 62.300 0.021 0.000 1.103 260 V CB -1.226 30.602 31.823 0.008 0.000 0.688 260 V HN 0.789 nan 8.190 nan 0.000 0.480 261 R N 0.965 121.474 120.500 0.015 0.000 2.317 261 R HA 0.175 4.477 4.340 -0.063 0.000 0.208 261 R C 0.739 177.049 176.300 0.017 0.000 0.914 261 R CA 0.240 56.344 56.100 0.007 0.000 1.060 261 R CB -0.383 29.919 30.300 0.003 0.000 1.015 261 R HN 0.583 nan 8.270 nan 0.000 0.498 262 D N 2.103 122.534 120.400 0.051 0.000 2.390 262 D HA 0.060 4.662 4.640 -0.063 0.000 0.249 262 D C -1.564 174.760 176.300 0.040 0.000 1.144 262 D CA -1.935 52.123 54.000 0.098 0.000 0.880 262 D CB 1.764 42.685 40.800 0.201 0.000 1.182 262 D HN -0.003 nan 8.370 nan 0.000 0.451 263 P HA -0.000 nan 4.420 nan 0.000 0.226 263 P C 0.537 177.537 177.300 -0.500 0.000 1.153 263 P CA 0.837 63.759 63.100 -0.298 0.000 0.777 263 P CB 0.139 31.590 31.700 -0.415 0.000 0.794 264 W N -2.588 118.721 121.300 0.016 0.000 2.699 264 W HA 0.307 4.929 4.660 -0.063 0.000 0.265 264 W C 1.353 177.729 176.519 -0.238 0.000 1.210 264 W CA -0.057 57.207 57.345 -0.134 0.000 1.414 264 W CB -0.498 28.841 29.460 -0.201 0.000 1.043 264 W HN -0.257 nan 8.180 nan 0.000 0.599 265 F N 0.086 120.139 119.950 0.173 0.000 2.678 265 F HA 0.336 4.824 4.527 -0.064 0.000 0.305 265 F C 2.091 177.919 175.800 0.047 0.000 1.090 265 F CA 0.387 58.448 58.000 0.103 0.000 1.272 265 F CB -0.347 38.706 39.000 0.089 0.000 1.060 265 F HN -0.108 nan 8.300 nan 0.000 0.576 266 G N -0.585 108.306 108.800 0.152 0.000 2.450 266 G HA2 -0.214 3.708 3.960 -0.063 0.000 0.220 266 G HA3 -0.214 3.708 3.960 -0.063 0.000 0.220 266 G C 1.461 176.395 174.900 0.056 0.000 1.130 266 G CA 0.871 46.019 45.100 0.080 0.000 0.760 266 G HN 0.326 nan 8.290 nan 0.000 0.557 267 Q N -0.810 119.016 119.800 0.043 0.000 2.319 267 Q HA 0.339 4.641 4.340 -0.063 0.000 0.202 267 Q C 0.702 176.731 176.000 0.049 0.000 0.896 267 Q CA -0.270 55.551 55.803 0.030 0.000 0.942 267 Q CB 0.895 29.636 28.738 0.005 0.000 1.083 267 Q HN 0.336 nan 8.270 nan 0.000 0.510 268 V N 2.577 122.545 119.914 0.090 0.000 2.583 268 V HA 0.212 4.294 4.120 -0.063 0.000 0.287 268 V C 0.388 176.536 176.094 0.089 0.000 1.051 268 V CA -0.654 61.710 62.300 0.107 0.000 1.010 268 V CB 1.223 33.169 31.823 0.205 0.000 0.988 268 V HN 0.222 nan 8.190 nan 0.000 0.478 269 K N 4.352 124.790 120.400 0.064 0.000 2.339 269 K HA 0.204 4.486 4.320 -0.063 0.000 0.286 269 K C 0.394 177.024 176.600 0.051 0.000 1.050 269 K CA -0.061 56.255 56.287 0.048 0.000 0.956 269 K CB 0.146 32.666 32.500 0.034 0.000 0.990 269 K HN 0.731 nan 8.250 nan 0.000 0.475 270 N N 1.980 120.703 118.700 0.039 0.000 2.714 270 N HA -0.150 4.552 4.740 -0.063 0.000 0.253 270 N C -1.784 173.744 175.510 0.030 0.000 1.024 270 N CA 0.349 53.417 53.050 0.030 0.000 0.726 270 N CB -0.791 37.713 38.487 0.029 0.000 0.908 270 N HN 0.485 nan 8.380 nan 0.000 0.542 271 P HA -0.069 nan 4.420 nan 0.000 0.221 271 P C 0.789 178.036 177.300 -0.087 0.000 1.150 271 P CA 0.836 63.935 63.100 -0.001 0.000 0.800 271 P CB 0.402 32.111 31.700 0.015 0.000 0.787 272 I N 1.125 121.655 120.570 -0.067 0.000 2.312 272 I HA 0.149 4.281 4.170 -0.063 0.000 0.291 272 I C 0.628 176.755 176.117 0.016 0.000 1.031 272 I CA -0.449 60.818 61.300 -0.055 0.000 1.293 272 I CB 0.607 38.568 38.000 -0.064 0.000 1.403 272 I HN -0.277 nan 8.210 nan 0.000 0.484 273 K N 6.682 127.108 120.400 0.043 0.000 2.182 273 K HA 0.444 4.726 4.320 -0.063 0.000 0.262 273 K C -0.902 175.813 176.600 0.192 0.000 0.957 273 K CA -0.704 55.639 56.287 0.093 0.000 0.842 273 K CB 2.272 34.799 32.500 0.046 0.000 1.099 273 K HN 0.311 nan 8.250 nan 0.000 0.438 274 F N 2.280 122.263 119.950 0.055 0.000 2.436 274 F HA 0.441 4.931 4.527 -0.061 0.000 0.340 274 F C -0.582 175.236 175.800 0.030 0.000 1.113 274 F CA -1.032 57.016 58.000 0.081 0.000 1.022 274 F CB 1.291 40.373 39.000 0.137 0.000 1.128 274 F HN 0.543 nan 8.300 nan 0.000 0.466 275 N N 3.825 122.098 118.700 -0.711 0.000 2.260 275 N HA 0.511 5.213 4.740 -0.063 0.000 0.293 275 N C -2.082 172.898 175.510 -0.883 0.000 1.058 275 N CA -0.542 52.111 53.050 -0.661 0.000 0.824 275 N CB 2.172 40.478 38.487 -0.301 0.000 1.551 275 N HN 0.327 nan 8.380 nan 0.000 0.475 276 V N 3.150 122.646 119.914 -0.696 0.000 2.304 276 V HA 0.412 4.494 4.120 -0.063 0.000 0.269 276 V C 1.303 177.193 176.094 -0.340 0.000 1.036 276 V CA -0.219 61.783 62.300 -0.497 0.000 0.840 276 V CB 0.727 32.351 31.823 -0.332 0.000 1.036 276 V HN 0.939 nan 8.190 nan 0.000 0.466 277 G N 5.188 113.779 108.800 -0.348 0.000 2.492 277 G HA2 0.216 4.139 3.960 -0.063 0.000 0.214 277 G HA3 0.216 4.139 3.960 -0.063 0.000 0.214 277 G C 0.465 175.236 174.900 -0.215 0.000 1.147 277 G CA 0.329 45.266 45.100 -0.272 0.000 0.809 277 G HN 0.550 nan 8.290 nan 0.000 0.533 278 I N 0.015 120.451 120.570 -0.222 0.000 2.619 278 I HA 0.522 4.654 4.170 -0.063 0.000 0.292 278 I C -1.484 174.555 176.117 -0.131 0.000 1.100 278 I CA -0.792 60.414 61.300 -0.157 0.000 1.043 278 I CB 2.786 40.693 38.000 -0.155 0.000 1.239 278 I HN -0.077 nan 8.210 nan 0.000 0.420 279 I N 5.261 125.777 120.570 -0.091 0.000 2.686 279 I HA 0.507 4.639 4.170 -0.063 0.000 0.295 279 I C -1.501 174.582 176.117 -0.057 0.000 1.114 279 I CA -0.302 60.952 61.300 -0.077 0.000 1.038 279 I CB 1.909 39.858 38.000 -0.084 0.000 1.238 279 I HN 0.604 nan 8.210 nan 0.000 0.420 280 K N 4.951 125.317 120.400 -0.056 0.000 2.523 280 K HA 0.829 5.111 4.320 -0.063 0.000 0.257 280 K C -1.133 175.249 176.600 -0.362 0.000 0.932 280 K CA -0.997 55.242 56.287 -0.079 0.000 0.812 280 K CB 2.401 34.986 32.500 0.142 0.000 1.326 280 K HN 0.784 nan 8.250 nan 0.000 0.433 281 G N 0.289 108.667 108.800 -0.704 0.000 2.556 281 G HA2 0.575 4.497 3.960 -0.063 0.000 0.294 281 G HA3 0.575 4.497 3.960 -0.063 0.000 0.294 281 G C -0.489 173.758 174.900 -1.089 0.000 1.516 281 G CA 0.071 44.397 45.100 -1.290 0.000 0.824 281 G HN 0.875 nan 8.290 nan 0.000 0.535 282 G N 0.011 107.944 108.800 -1.445 0.000 2.795 282 G HA2 0.041 3.963 3.960 -0.063 0.000 0.664 282 G HA3 0.041 3.963 3.960 -0.063 0.000 0.664 282 G C -0.070 174.792 174.900 -0.063 0.000 1.381 282 G CA 0.477 45.246 45.100 -0.551 0.000 0.853 282 G HN 0.835 nan 8.290 nan 0.000 0.545 283 D N -1.300 119.183 120.400 0.139 0.000 2.399 283 D HA 0.120 4.722 4.640 -0.063 0.000 0.269 283 D C 0.159 176.685 176.300 0.376 0.000 1.105 283 D CA 0.423 54.593 54.000 0.283 0.000 0.844 283 D CB 1.027 42.011 40.800 0.306 0.000 1.372 283 D HN 0.466 nan 8.370 nan 0.000 0.517 284 W N 0.715 122.023 121.300 0.014 0.000 3.624 284 W HA 0.384 5.007 4.660 -0.062 0.000 0.312 284 W C 0.009 176.522 176.519 -0.009 0.000 1.203 284 W CA -0.506 56.844 57.345 0.009 0.000 1.225 284 W CB 1.582 31.053 29.460 0.019 0.000 1.321 284 W HN -0.165 nan 8.180 nan 0.000 0.506 285 A N 2.133 124.705 122.820 -0.415 0.000 1.940 285 A HA -0.145 4.137 4.320 -0.063 0.000 0.219 285 A C 1.458 178.930 177.584 -0.187 0.000 1.176 285 A CA 2.208 54.061 52.037 -0.307 0.000 0.631 285 A CB -0.383 18.382 19.000 -0.392 0.000 0.814 285 A HN 0.389 nan 8.150 nan 0.000 0.446 286 S N -0.088 115.493 115.700 -0.198 0.000 2.582 286 S HA 0.299 4.731 4.470 -0.063 0.000 0.234 286 S C 0.036 174.771 174.600 0.224 0.000 0.961 286 S CA -0.163 58.064 58.200 0.046 0.000 0.953 286 S CB 0.057 63.311 63.200 0.089 0.000 0.800 286 S HN 0.384 nan 8.310 nan 0.000 0.471 287 S N 1.499 117.353 115.700 0.256 0.000 2.513 287 S HA 0.388 4.820 4.470 -0.063 0.000 0.299 287 S C 0.005 174.668 174.600 0.106 0.000 1.087 287 S CA -0.650 57.671 58.200 0.201 0.000 1.012 287 S CB 1.611 64.958 63.200 0.244 0.000 1.044 287 S HN 0.192 nan 8.310 nan 0.000 0.485 288 T N 3.179 117.773 114.554 0.067 0.000 2.888 288 T HA 0.307 4.619 4.350 -0.063 0.000 0.301 288 T C 0.531 175.248 174.700 0.027 0.000 1.001 288 T CA -0.198 61.921 62.100 0.030 0.000 1.147 288 T CB 0.324 69.204 68.868 0.021 0.000 0.931 288 T HN 0.749 nan 8.240 nan 0.000 0.541 289 A N 2.654 125.466 122.820 -0.013 0.000 2.524 289 A HA 0.502 4.784 4.320 -0.063 0.000 0.250 289 A C 1.404 178.983 177.584 -0.010 0.000 1.078 289 A CA -0.088 51.916 52.037 -0.055 0.000 0.761 289 A CB -0.078 18.832 19.000 -0.151 0.000 1.012 289 A HN 1.034 nan 8.150 nan 0.000 0.500 290 A N 3.649 126.511 122.820 0.071 0.000 2.195 290 A HA 0.409 4.691 4.320 -0.063 0.000 0.210 290 A C 0.473 178.213 177.584 0.261 0.000 1.165 290 A CA 0.576 52.712 52.037 0.165 0.000 0.806 290 A CB 0.017 19.148 19.000 0.218 0.000 0.847 290 A HN 1.358 nan 8.150 nan 0.000 0.482 291 W N -3.050 118.259 121.300 0.014 0.000 3.296 291 W HA 0.587 5.209 4.660 -0.063 0.000 0.314 291 W C -1.922 174.604 176.519 0.012 0.000 1.238 291 W CA -1.523 55.829 57.345 0.011 0.000 1.193 291 W CB 0.354 29.819 29.460 0.009 0.000 1.383 291 W HN 0.137 nan 8.180 nan 0.000 0.545 292 C N 2.361 121.709 119.300 0.080 0.000 2.931 292 C HA 0.560 4.982 4.460 -0.063 0.000 0.370 292 C C -1.071 173.984 174.990 0.109 0.000 1.071 292 C CA -0.010 58.953 59.018 -0.091 0.000 1.266 292 C CB 1.406 29.065 27.740 -0.135 0.000 1.691 292 C HN 0.735 nan 8.230 nan 0.000 0.511 293 E N 4.560 124.832 120.200 0.120 0.000 2.222 293 E HA 0.676 4.988 4.350 -0.063 0.000 0.267 293 E C -1.338 175.274 176.600 0.019 0.000 0.884 293 E CA -0.589 55.881 56.400 0.116 0.000 0.764 293 E CB 2.025 31.839 29.700 0.191 0.000 1.169 293 E HN 0.592 nan 8.360 nan 0.000 0.413 294 L N 2.363 123.574 121.223 -0.020 0.000 2.381 294 L HA 0.432 4.734 4.340 -0.063 0.000 0.274 294 L C -0.985 175.785 176.870 -0.166 0.000 0.988 294 L CA -1.018 53.768 54.840 -0.091 0.000 0.824 294 L CB 1.742 43.756 42.059 -0.075 0.000 1.263 294 L HN 0.395 nan 8.230 nan 0.000 0.410 295 D N 2.071 122.328 120.400 -0.237 0.000 2.280 295 D HA 0.492 5.094 4.640 -0.063 0.000 0.236 295 D C -0.745 175.248 176.300 -0.512 0.000 1.082 295 D CA 0.091 53.879 54.000 -0.353 0.000 0.834 295 D CB 1.425 42.010 40.800 -0.359 0.000 1.100 295 D HN 0.361 nan 8.370 nan 0.000 0.486 296 C N 2.098 120.987 119.300 -0.684 0.000 2.719 296 C HA 0.735 5.157 4.460 -0.063 0.000 0.327 296 C C -0.256 174.331 174.990 -0.672 0.000 1.238 296 C CA -0.914 57.617 59.018 -0.813 0.000 1.727 296 C CB 2.164 29.209 27.740 -1.158 0.000 2.256 296 C HN 0.507 nan 8.230 nan 0.000 0.489 297 R N 1.131 121.401 120.500 -0.383 0.000 2.621 297 R HA 0.773 5.075 4.340 -0.063 0.000 0.284 297 R C -2.366 174.101 176.300 0.280 0.000 0.998 297 R CA -0.479 55.672 56.100 0.085 0.000 0.895 297 R CB 1.759 32.164 30.300 0.175 0.000 1.195 297 R HN 0.752 nan 8.270 nan 0.000 0.450 298 L N 2.567 124.072 121.223 0.471 0.000 2.410 298 L HA 0.670 4.973 4.340 -0.063 0.000 0.270 298 L C -0.283 176.757 176.870 0.284 0.000 0.983 298 L CA -0.236 54.884 54.840 0.467 0.000 0.822 298 L CB 2.102 44.539 42.059 0.629 0.000 1.285 298 L HN 0.774 nan 8.230 nan 0.000 0.409 299 G N 3.689 112.589 108.800 0.167 0.000 2.528 299 G HA2 0.602 4.524 3.960 -0.063 0.000 0.289 299 G HA3 0.602 4.524 3.960 -0.063 0.000 0.289 299 G C -1.210 173.698 174.900 0.013 0.000 1.192 299 G CA -0.364 44.762 45.100 0.044 0.000 0.921 299 G HN 0.933 nan 8.290 nan 0.000 0.512 300 L N -1.917 119.272 121.223 -0.056 0.000 2.469 300 L HA 0.743 5.045 4.340 -0.063 0.000 0.256 300 L C -0.702 176.088 176.870 -0.133 0.000 1.006 300 L CA -1.138 53.663 54.840 -0.066 0.000 0.832 300 L CB 1.501 43.549 42.059 -0.018 0.000 1.421 300 L HN 0.395 nan 8.230 nan 0.000 0.410 301 L N 0.094 121.248 121.223 -0.115 0.000 2.397 301 L HA 0.508 4.810 4.340 -0.063 0.000 0.266 301 L C 1.600 178.461 176.870 -0.015 0.000 1.040 301 L CA -0.190 54.571 54.840 -0.133 0.000 0.800 301 L CB 1.820 43.820 42.059 -0.098 0.000 1.324 301 L HN 0.982 nan 8.230 nan 0.000 0.469 302 T N -3.513 111.096 114.554 0.091 0.000 2.962 302 T HA -0.078 4.234 4.350 -0.063 0.000 0.270 302 T C 1.368 176.132 174.700 0.106 0.000 1.088 302 T CA 0.925 63.109 62.100 0.140 0.000 1.127 302 T CB -0.391 68.655 68.868 0.297 0.000 0.883 302 T HN 0.776 nan 8.240 nan 0.000 0.493 303 G N 0.948 109.803 108.800 0.092 0.000 2.985 303 G HA2 0.174 4.096 3.960 -0.063 0.000 0.209 303 G HA3 0.174 4.096 3.960 -0.063 0.000 0.209 303 G C -0.087 174.834 174.900 0.034 0.000 1.165 303 G CA -0.314 44.823 45.100 0.063 0.000 0.776 303 G HN 0.444 nan 8.290 nan 0.000 0.541 304 D N 0.581 120.994 120.400 0.021 0.000 2.277 304 D HA 0.446 5.049 4.640 -0.063 0.000 0.250 304 D C 0.392 176.693 176.300 0.000 0.000 1.032 304 D CA 0.027 54.032 54.000 0.009 0.000 0.947 304 D CB 1.663 42.463 40.800 0.000 0.000 1.159 304 D HN 0.140 nan 8.370 nan 0.000 0.460 305 T N -3.000 111.553 114.554 -0.003 0.000 2.912 305 T HA 0.431 4.743 4.350 -0.063 0.000 0.288 305 T C -2.180 172.507 174.700 -0.022 0.000 1.030 305 T CA -2.037 60.055 62.100 -0.014 0.000 1.020 305 T CB 2.177 71.037 68.868 -0.013 0.000 1.056 305 T HN -0.124 nan 8.240 nan 0.000 0.480 306 P HA -0.124 nan 4.420 nan 0.000 0.215 306 P C 1.786 179.032 177.300 -0.090 0.000 1.153 306 P CA 1.087 64.154 63.100 -0.056 0.000 0.853 306 P CB 0.101 31.763 31.700 -0.063 0.000 0.788 307 Q N -0.243 119.507 119.800 -0.082 0.000 2.119 307 Q HA -0.166 4.136 4.340 -0.063 0.000 0.201 307 Q C 2.057 178.027 176.000 -0.050 0.000 0.972 307 Q CA 1.410 57.157 55.803 -0.094 0.000 0.847 307 Q CB -0.614 28.083 28.738 -0.068 0.000 0.903 307 Q HN 0.479 nan 8.270 nan 0.000 0.433 308 E N 1.151 121.340 120.200 -0.019 0.000 2.051 308 E HA -0.049 4.263 4.350 -0.063 0.000 0.192 308 E C 0.913 177.534 176.600 0.036 0.000 0.991 308 E CA 0.622 57.028 56.400 0.011 0.000 0.799 308 E CB -0.118 29.592 29.700 0.017 0.000 0.748 308 E HN 0.288 nan 8.360 nan 0.000 0.449 312 G N 1.913 110.763 108.800 0.084 0.000 2.418 312 G HA2 -0.153 3.769 3.960 -0.063 0.000 0.217 312 G HA3 -0.153 3.769 3.960 -0.063 0.000 0.217 312 G C 1.500 176.337 174.900 -0.105 0.000 1.158 312 G CA 1.031 46.175 45.100 0.073 0.000 0.771 312 G HN 0.157 nan 8.290 nan 0.000 0.545 313 I N 0.512 121.118 120.570 0.061 0.000 2.179 313 I HA -0.145 3.987 4.170 -0.063 0.000 0.242 313 I C 2.769 178.863 176.117 -0.039 0.000 1.088 313 I CA 1.262 62.583 61.300 0.036 0.000 1.357 313 I CB -0.237 37.770 38.000 0.012 0.000 1.051 313 I HN 0.238 nan 8.210 nan 0.000 0.409 314 E N 0.612 120.834 120.200 0.036 0.000 2.118 314 E HA -0.289 4.023 4.350 -0.063 0.000 0.195 314 E C 2.155 178.707 176.600 -0.079 0.000 0.992 314 E CA 1.218 57.620 56.400 0.003 0.000 0.804 314 E CB -0.095 29.658 29.700 0.087 0.000 0.741 314 E HN 0.364 nan 8.360 nan 0.000 0.458 315 K N 0.674 120.997 120.400 -0.128 0.000 2.057 315 K HA -0.150 4.132 4.320 -0.063 0.000 0.206 315 K C 2.363 178.781 176.600 -0.303 0.000 1.050 315 K CA 1.207 57.389 56.287 -0.175 0.000 0.935 315 K CB -0.294 32.113 32.500 -0.155 0.000 0.715 315 K HN 0.201 nan 8.250 nan 0.000 0.439 316 C N 1.154 120.128 119.300 -0.543 0.000 2.413 316 C HA -0.144 4.278 4.460 -0.063 0.000 0.276 316 C C 2.589 177.239 174.990 -0.566 0.000 1.236 316 C CA 1.019 59.561 59.018 -0.793 0.000 1.735 316 C CB -1.043 25.798 27.740 -1.498 0.000 2.031 316 C HN 0.643 nan 8.230 nan 0.000 0.474 317 L N 2.242 123.244 121.223 -0.368 0.000 1.989 317 L HA 0.032 4.334 4.340 -0.063 0.000 0.211 317 L C 2.713 179.535 176.870 -0.079 0.000 1.071 317 L CA 2.816 57.598 54.840 -0.096 0.000 0.749 317 L CB -1.220 40.884 42.059 0.075 0.000 0.890 317 L HN 0.398 nan 8.230 nan 0.000 0.431 318 A N -0.742 122.025 122.820 -0.088 0.000 1.883 318 A HA -0.260 4.022 4.320 -0.063 0.000 0.217 318 A C 2.011 179.559 177.584 -0.061 0.000 1.186 318 A CA 2.063 54.066 52.037 -0.057 0.000 0.624 318 A CB -1.010 17.958 19.000 -0.054 0.000 0.822 318 A HN 0.580 nan 8.150 nan 0.000 0.444 319 D N -0.112 120.225 120.400 -0.105 0.000 2.144 319 D HA -0.037 4.565 4.640 -0.063 0.000 0.199 319 D C 2.080 178.348 176.300 -0.053 0.000 0.984 319 D CA 1.517 55.462 54.000 -0.090 0.000 0.834 319 D CB -0.351 40.368 40.800 -0.134 0.000 0.955 319 D HN 0.458 nan 8.370 nan 0.000 0.465 320 A N 0.582 123.363 122.820 -0.064 0.000 2.067 320 A HA -0.110 4.172 4.320 -0.063 0.000 0.217 320 A C 2.024 179.704 177.584 0.160 0.000 1.156 320 A CA 0.642 52.699 52.037 0.034 0.000 0.683 320 A CB -0.180 18.785 19.000 -0.058 0.000 0.808 320 A HN 0.104 nan 8.150 nan 0.000 0.455 321 Q N -0.174 119.668 119.800 0.070 0.000 2.079 321 Q HA -0.144 4.158 4.340 -0.063 0.000 0.200 321 Q C 2.420 178.435 176.000 0.025 0.000 0.974 321 Q CA 1.421 57.255 55.803 0.053 0.000 0.840 321 Q CB -0.589 28.164 28.738 0.026 0.000 0.898 321 Q HN 0.645 nan 8.270 nan 0.000 0.430 322 A N 1.620 124.453 122.820 0.022 0.000 1.927 322 A HA -0.187 4.095 4.320 -0.063 0.000 0.220 322 A C 2.223 179.810 177.584 0.004 0.000 1.185 322 A CA 2.260 54.302 52.037 0.008 0.000 0.639 322 A CB -0.870 18.133 19.000 0.006 0.000 0.820 322 A HN 0.534 nan 8.150 nan 0.000 0.451 323 T N -3.102 111.475 114.554 0.038 0.000 3.188 323 T HA 0.299 4.611 4.350 -0.063 0.000 0.250 323 T C -0.102 174.513 174.700 -0.141 0.000 1.077 323 T CA 0.388 62.506 62.100 0.030 0.000 0.967 323 T CB -0.338 68.620 68.868 0.150 0.000 1.006 323 T HN 0.390 nan 8.240 nan 0.000 0.552 324 D N -0.036 120.209 120.400 -0.258 0.000 2.498 324 D HA 0.501 5.103 4.640 -0.063 0.000 0.247 324 D C 1.092 177.282 176.300 -0.184 0.000 1.070 324 D CA -0.484 53.277 54.000 -0.399 0.000 0.842 324 D CB 2.239 42.690 40.800 -0.581 0.000 1.361 324 D HN -0.063 nan 8.370 nan 0.000 0.484 325 S N 2.611 118.220 115.700 -0.151 0.000 2.354 325 S HA -0.213 4.219 4.470 -0.063 0.000 0.219 325 S C 2.447 177.008 174.600 -0.066 0.000 1.035 325 S CA 2.083 60.226 58.200 -0.094 0.000 1.037 325 S CB -0.855 62.282 63.200 -0.104 0.000 0.956 325 S HN 0.581 nan 8.310 nan 0.000 0.428 326 F N 1.780 121.690 119.950 -0.068 0.000 2.120 326 F HA 0.075 4.564 4.527 -0.063 0.000 0.300 326 F C 2.453 178.243 175.800 -0.017 0.000 1.095 326 F CA 1.848 59.828 58.000 -0.032 0.000 1.249 326 F CB -1.319 37.665 39.000 -0.027 0.000 0.995 326 F HN 0.378 nan 8.300 nan 0.000 0.480 327 L N 0.776 121.978 121.223 -0.036 0.000 2.291 327 L HA -0.130 4.172 4.340 -0.063 0.000 0.214 327 L C 2.823 179.688 176.870 -0.008 0.000 1.120 327 L CA 1.309 56.142 54.840 -0.012 0.000 0.799 327 L CB -0.826 41.227 42.059 -0.009 0.000 0.925 327 L HN 0.572 nan 8.230 nan 0.000 0.446 328 S N -0.843 114.842 115.700 -0.024 0.000 2.423 328 S HA -0.107 4.325 4.470 -0.063 0.000 0.231 328 S C 1.557 176.157 174.600 -0.000 0.000 1.014 328 S CA 0.780 58.972 58.200 -0.014 0.000 0.965 328 S CB -0.079 63.108 63.200 -0.022 0.000 0.785 328 S HN 0.426 nan 8.310 nan 0.000 0.495 329 E N 1.116 121.324 120.200 0.013 0.000 2.489 329 E HA 0.234 4.546 4.350 -0.063 0.000 0.204 329 E C -0.536 176.096 176.600 0.054 0.000 1.006 329 E CA 0.084 56.507 56.400 0.038 0.000 0.936 329 E CB 0.075 29.818 29.700 0.072 0.000 1.002 329 E HN 0.686 nan 8.360 nan 0.000 0.488 330 N N 1.733 120.456 118.700 0.038 0.000 2.726 330 N HA 0.159 4.861 4.740 -0.063 0.000 0.253 330 N C -2.854 172.676 175.510 0.034 0.000 1.530 330 N CA -1.106 51.969 53.050 0.042 0.000 0.772 330 N CB 1.613 40.126 38.487 0.044 0.000 1.220 330 N HN -0.144 nan 8.380 nan 0.000 0.508 331 P HA -0.011 nan 4.420 nan 0.000 0.262 331 P C -0.218 177.102 177.300 0.033 0.000 1.182 331 P CA 0.099 63.215 63.100 0.026 0.000 0.761 331 P CB 0.543 32.254 31.700 0.018 0.000 0.795 332 A N 3.227 126.072 122.820 0.043 0.000 2.445 332 A HA 0.097 4.379 4.320 -0.063 0.000 0.242 332 A C 0.476 178.078 177.584 0.030 0.000 1.075 332 A CA -0.195 51.873 52.037 0.051 0.000 0.777 332 A CB -0.155 18.892 19.000 0.077 0.000 1.013 332 A HN 0.616 nan 8.150 nan 0.000 0.493 333 E N 1.289 121.502 120.200 0.022 0.000 2.216 333 E HA 0.456 4.768 4.350 -0.063 0.000 0.279 333 E C -1.431 175.146 176.600 -0.038 0.000 0.997 333 E CA -0.655 55.739 56.400 -0.011 0.000 0.817 333 E CB 0.962 30.658 29.700 -0.007 0.000 1.096 333 E HN 0.546 nan 8.360 nan 0.000 0.393 334 L N 5.223 126.379 121.223 -0.112 0.000 2.295 334 L HA 0.387 4.689 4.340 -0.063 0.000 0.285 334 L C -1.451 175.228 176.870 -0.318 0.000 1.035 334 L CA -0.539 54.170 54.840 -0.219 0.000 0.806 334 L CB 1.579 43.425 42.059 -0.355 0.000 1.214 334 L HN 0.337 nan 8.230 nan 0.000 0.426 335 V N 4.760 124.523 119.914 -0.251 0.000 2.487 335 V HA 0.316 4.398 4.120 -0.063 0.000 0.298 335 V C -0.896 175.122 176.094 -0.127 0.000 1.028 335 V CA -0.568 61.619 62.300 -0.189 0.000 0.860 335 V CB 1.466 33.270 31.823 -0.033 0.000 0.991 335 V HN 0.763 nan 8.190 nan 0.000 0.427 336 W N 3.381 124.774 121.300 0.156 0.000 2.485 336 W HA 0.329 4.951 4.660 -0.064 0.000 0.315 336 W C 1.221 177.848 176.519 0.181 0.000 1.304 336 W CA -0.321 57.137 57.345 0.189 0.000 1.345 336 W CB 0.837 30.387 29.460 0.151 0.000 1.368 336 W HN 0.735 nan 8.180 nan 0.000 0.497 337 S N 1.691 117.668 115.700 0.461 0.000 2.539 337 S HA 0.614 5.047 4.470 -0.063 0.000 0.221 337 S C 0.725 175.579 174.600 0.424 0.000 0.987 337 S CA 0.106 58.519 58.200 0.354 0.000 0.929 337 S CB 0.557 63.915 63.200 0.263 0.000 0.832 337 S HN 0.683 nan 8.310 nan 0.000 0.492 338 G N 0.954 109.977 108.800 0.371 0.000 2.600 338 G HA2 0.312 4.234 3.960 -0.063 0.000 0.072 338 G HA3 0.312 4.234 3.960 -0.063 0.000 0.072 338 G C -1.265 173.581 174.900 -0.089 0.000 1.051 338 G CA -0.883 44.231 45.100 0.024 0.000 1.230 338 G HN 0.156 nan 8.290 nan 0.000 0.547 339 F N 2.247 121.980 119.950 -0.360 0.000 2.568 339 F HA 0.220 4.708 4.527 -0.064 0.000 0.394 339 F C 1.309 177.085 175.800 -0.041 0.000 1.032 339 F CA 1.063 58.913 58.000 -0.250 0.000 1.242 339 F CB 0.248 39.021 39.000 -0.379 0.000 0.966 339 F HN 0.221 nan 8.300 nan 0.000 0.560 340 Q N 2.563 122.462 119.800 0.165 0.000 3.075 340 Q HA 0.543 4.845 4.340 -0.063 0.000 0.318 340 Q C -0.607 175.417 176.000 0.041 0.000 0.907 340 Q CA -0.442 55.396 55.803 0.059 0.000 0.882 340 Q CB 1.286 30.007 28.738 -0.029 0.000 1.386 340 Q HN 0.640 nan 8.270 nan 0.000 0.408 341 A N 1.240 124.070 122.820 0.017 0.000 2.276 341 A HA 0.374 4.656 4.320 -0.063 0.000 0.316 341 A C -0.339 177.173 177.584 -0.119 0.000 1.229 341 A CA -0.623 51.370 52.037 -0.073 0.000 0.851 341 A CB 0.586 19.466 19.000 -0.201 0.000 1.165 341 A HN 0.308 nan 8.150 nan 0.000 0.513 342 D N 3.884 124.196 120.400 -0.147 0.000 2.423 342 D HA 0.222 4.824 4.640 -0.063 0.000 0.238 342 D C -1.926 174.291 176.300 -0.138 0.000 1.142 342 D CA -0.324 53.599 54.000 -0.128 0.000 0.884 342 D CB 0.711 41.428 40.800 -0.138 0.000 1.199 342 D HN 0.365 nan 8.370 nan 0.000 0.438 343 P HA 0.342 nan 4.420 nan 0.000 0.275 343 P C -1.324 175.936 177.300 -0.067 0.000 1.266 343 P CA -0.464 62.590 63.100 -0.077 0.000 0.793 343 P CB 0.924 32.601 31.700 -0.038 0.000 1.074 344 A N -0.275 122.513 122.820 -0.053 0.000 2.606 344 A HA 0.638 4.920 4.320 -0.063 0.000 0.293 344 A C -1.512 176.010 177.584 -0.104 0.000 1.082 344 A CA -0.543 51.455 52.037 -0.066 0.000 0.685 344 A CB 1.304 20.258 19.000 -0.077 0.000 1.284 344 A HN 0.253 nan 8.150 nan 0.000 0.408 345 V N -0.011 119.818 119.914 -0.142 0.000 2.709 345 V HA 0.444 4.526 4.120 -0.063 0.000 0.308 345 V C -0.402 175.558 176.094 -0.222 0.000 1.062 345 V CA -0.658 61.465 62.300 -0.294 0.000 0.901 345 V CB 1.623 33.259 31.823 -0.312 0.000 1.003 345 V HN 1.184 nan 8.190 nan 0.000 0.425 346 C N 5.284 124.414 119.300 -0.283 0.000 2.135 346 C HA 0.404 4.826 4.460 -0.063 0.000 0.345 346 C C 0.524 175.398 174.990 -0.194 0.000 1.067 346 C CA -0.754 58.152 59.018 -0.187 0.000 1.517 346 C CB -1.373 26.262 27.740 -0.175 0.000 1.923 346 C HN 0.850 nan 8.230 nan 0.000 0.466 347 E N 6.304 126.446 120.200 -0.096 0.000 2.414 347 E HA 0.173 4.485 4.350 -0.063 0.000 0.263 347 E C -1.778 174.825 176.600 0.006 0.000 1.000 347 E CA -0.904 55.488 56.400 -0.013 0.000 0.914 347 E CB 0.329 30.063 29.700 0.057 0.000 0.948 347 E HN 0.619 nan 8.360 nan 0.000 0.444 348 P HA 0.127 nan 4.420 nan 0.000 0.272 348 P C 0.691 178.023 177.300 0.054 0.000 1.240 348 P CA 0.043 63.173 63.100 0.051 0.000 0.791 348 P CB 0.550 32.309 31.700 0.099 0.000 0.978 349 G N -0.939 107.888 108.800 0.045 0.000 2.175 349 G HA2 -0.131 3.791 3.960 -0.063 0.000 0.244 349 G HA3 -0.131 3.791 3.960 -0.063 0.000 0.244 349 G C 0.533 175.465 174.900 0.054 0.000 0.982 349 G CA -0.095 45.035 45.100 0.049 0.000 0.641 349 G HN 0.902 nan 8.290 nan 0.000 0.527 350 G N -0.734 108.096 108.800 0.051 0.000 2.503 350 G HA2 0.556 4.478 3.960 -0.063 0.000 0.257 350 G HA3 0.556 4.478 3.960 -0.063 0.000 0.257 350 G C 1.164 176.121 174.900 0.095 0.000 1.214 350 G CA 0.298 45.440 45.100 0.070 0.000 0.839 350 G HN 0.706 nan 8.290 nan 0.000 0.559 351 V N 2.129 122.129 119.914 0.143 0.000 2.427 351 V HA -0.187 3.895 4.120 -0.063 0.000 0.248 351 V C 3.194 179.455 176.094 0.278 0.000 1.051 351 V CA 2.334 64.754 62.300 0.200 0.000 1.048 351 V CB -0.998 30.957 31.823 0.220 0.000 0.666 351 V HN 0.852 nan 8.190 nan 0.000 0.456 352 A N 0.173 123.144 122.820 0.253 0.000 1.892 352 A HA -0.339 3.944 4.320 -0.063 0.000 0.218 352 A C 2.300 179.936 177.584 0.087 0.000 1.188 352 A CA 2.335 54.399 52.037 0.045 0.000 0.631 352 A CB -0.632 18.214 19.000 -0.258 0.000 0.822 352 A HN 0.653 nan 8.150 nan 0.000 0.447 353 E N -0.388 119.825 120.200 0.021 0.000 2.118 353 E HA -0.260 4.052 4.350 -0.063 0.000 0.195 353 E C 1.309 177.930 176.600 0.035 0.000 0.992 353 E CA 1.454 57.845 56.400 -0.015 0.000 0.804 353 E CB -0.183 29.500 29.700 -0.029 0.000 0.741 353 E HN 0.555 nan 8.360 nan 0.000 0.458 354 D N 0.004 120.452 120.400 0.080 0.000 2.117 354 D HA -0.145 4.457 4.640 -0.063 0.000 0.197 354 D C 2.054 178.424 176.300 0.118 0.000 0.987 354 D CA 1.190 55.243 54.000 0.088 0.000 0.829 354 D CB -0.149 40.707 40.800 0.093 0.000 0.961 354 D HN 0.144 nan 8.370 nan 0.000 0.460 355 V N 1.029 121.055 119.914 0.185 0.000 2.358 355 V HA -0.185 3.897 4.120 -0.063 0.000 0.246 355 V C 2.438 178.695 176.094 0.271 0.000 1.047 355 V CA 0.899 63.326 62.300 0.211 0.000 1.035 355 V CB -0.421 31.544 31.823 0.237 0.000 0.658 355 V HN 0.130 nan 8.190 nan 0.000 0.452 356 L N 0.256 121.654 121.223 0.291 0.000 2.083 356 L HA -0.148 4.154 4.340 -0.063 0.000 0.209 356 L C 2.418 179.287 176.870 -0.001 0.000 1.083 356 L CA 2.401 57.277 54.840 0.061 0.000 0.752 356 L CB -1.059 40.803 42.059 -0.328 0.000 0.899 356 L HN 0.351 nan 8.230 nan 0.000 0.433 357 T N -0.176 114.392 114.554 0.023 0.000 2.746 357 T HA -0.154 4.158 4.350 -0.063 0.000 0.267 357 T C 1.905 176.672 174.700 0.111 0.000 1.039 357 T CA 1.372 63.502 62.100 0.050 0.000 1.142 357 T CB -0.519 68.371 68.868 0.037 0.000 0.866 357 T HN 0.532 nan 8.240 nan 0.000 0.444 358 A N 1.446 124.326 122.820 0.101 0.000 1.873 358 A HA 0.209 4.491 4.320 -0.063 0.000 0.215 358 A C 2.666 180.313 177.584 0.105 0.000 1.186 358 A CA 1.758 53.850 52.037 0.093 0.000 0.616 358 A CB -1.150 17.892 19.000 0.071 0.000 0.823 358 A HN 0.496 nan 8.150 nan 0.000 0.442 359 A N -0.759 122.138 122.820 0.129 0.000 1.883 359 A HA -0.216 4.066 4.320 -0.063 0.000 0.217 359 A C 2.034 179.713 177.584 0.158 0.000 1.186 359 A CA 2.232 54.349 52.037 0.135 0.000 0.624 359 A CB -0.975 18.140 19.000 0.191 0.000 0.822 359 A HN 0.791 nan 8.150 nan 0.000 0.444 360 H N -0.029 119.101 119.070 0.101 0.000 2.321 360 H HA -0.148 4.369 4.556 -0.064 0.000 0.300 360 H C 2.068 177.538 175.328 0.236 0.000 1.087 360 H CA 2.312 58.495 56.048 0.225 0.000 1.319 360 H CB -0.131 29.711 29.762 0.134 0.000 1.379 360 H HN 0.492 nan 8.280 nan 0.000 0.501 361 K N -0.026 120.464 120.400 0.151 0.000 2.063 361 K HA -0.161 4.121 4.320 -0.063 0.000 0.208 361 K C 2.301 178.910 176.600 0.015 0.000 1.048 361 K CA 1.337 57.670 56.287 0.076 0.000 0.928 361 K CB -0.373 32.185 32.500 0.097 0.000 0.713 361 K HN 0.360 nan 8.250 nan 0.000 0.442 362 A N 0.823 123.654 122.820 0.018 0.000 1.902 362 A HA -0.090 4.192 4.320 -0.063 0.000 0.217 362 A C 2.336 179.876 177.584 -0.074 0.000 1.181 362 A CA 1.938 53.965 52.037 -0.016 0.000 0.623 362 A CB -0.845 18.154 19.000 -0.001 0.000 0.818 362 A HN 0.520 nan 8.150 nan 0.000 0.443 363 A N -1.929 120.829 122.820 -0.104 0.000 1.898 363 A HA 0.218 4.500 4.320 -0.063 0.000 0.214 363 A C 1.693 178.983 177.584 -0.490 0.000 1.183 363 A CA 1.298 53.162 52.037 -0.290 0.000 0.622 363 A CB -0.408 18.405 19.000 -0.312 0.000 0.824 363 A HN 0.476 nan 8.150 nan 0.000 0.444 364 F N -1.632 118.144 119.950 -0.291 0.000 2.704 364 F HA 0.238 4.726 4.527 -0.064 0.000 0.304 364 F C 0.803 176.485 175.800 -0.197 0.000 1.094 364 F CA 0.071 57.886 58.000 -0.309 0.000 1.275 364 F CB 0.140 38.823 39.000 -0.529 0.000 1.073 364 F HN 0.261 nan 8.300 nan 0.000 0.586 365 N N 1.256 119.951 118.700 -0.008 0.000 2.725 365 N HA -0.186 4.516 4.740 -0.063 0.000 0.251 365 N C -0.867 174.668 175.510 0.041 0.000 1.031 365 N CA 0.738 53.793 53.050 0.008 0.000 0.720 365 N CB -0.877 37.605 38.487 -0.008 0.000 0.930 365 N HN 0.408 nan 8.380 nan 0.000 0.543 366 A N -0.545 122.311 122.820 0.060 0.000 2.594 366 A HA 0.688 4.970 4.320 -0.063 0.000 0.296 366 A C -2.876 174.816 177.584 0.180 0.000 1.061 366 A CA -0.962 51.136 52.037 0.102 0.000 0.689 366 A CB 1.469 20.538 19.000 0.114 0.000 1.280 366 A HN 0.116 nan 8.150 nan 0.000 0.406 367 P HA 0.369 nan 4.420 nan 0.000 0.274 367 P C -0.522 176.882 177.300 0.173 0.000 1.231 367 P CA -0.297 62.898 63.100 0.158 0.000 0.790 367 P CB 0.569 32.317 31.700 0.079 0.000 0.951 368 L N 3.252 124.524 121.223 0.081 0.000 2.361 368 L HA 0.222 4.524 4.340 -0.063 0.000 0.278 368 L C -0.185 176.609 176.870 -0.127 0.000 1.113 368 L CA 0.417 55.120 54.840 -0.228 0.000 0.849 368 L CB -0.720 41.200 42.059 -0.231 0.000 1.155 368 L HN 0.221 nan 8.230 nan 0.000 0.452 369 D N 4.328 124.642 120.400 -0.143 0.000 2.225 369 D HA 0.552 5.154 4.640 -0.063 0.000 0.249 369 D C -0.468 175.778 176.300 -0.090 0.000 1.052 369 D CA -0.019 53.931 54.000 -0.083 0.000 0.909 369 D CB 1.781 42.542 40.800 -0.065 0.000 1.186 369 D HN 0.712 nan 8.370 nan 0.000 0.431 370 A N 1.573 124.355 122.820 -0.064 0.000 2.317 370 A HA 0.692 4.974 4.320 -0.063 0.000 0.327 370 A C 0.138 177.681 177.584 -0.068 0.000 1.178 370 A CA -0.649 51.346 52.037 -0.070 0.000 0.817 370 A CB 1.027 19.988 19.000 -0.064 0.000 1.189 370 A HN 0.304 nan 8.150 nan 0.000 0.489 371 R N 0.658 121.109 120.500 -0.083 0.000 2.888 371 R HA 0.717 5.019 4.340 -0.063 0.000 0.266 371 R C -0.800 175.432 176.300 -0.114 0.000 1.020 371 R CA -0.797 55.254 56.100 -0.081 0.000 0.963 371 R CB 1.604 31.867 30.300 -0.061 0.000 1.197 371 R HN 0.731 nan 8.270 nan 0.000 0.481 372 L N 0.301 121.447 121.223 -0.127 0.000 2.379 372 L HA 0.661 4.963 4.340 -0.063 0.000 0.269 372 L C 0.506 177.379 176.870 0.004 0.000 1.084 372 L CA -0.403 54.327 54.840 -0.183 0.000 0.802 372 L CB 1.757 43.563 42.059 -0.422 0.000 1.175 372 L HN 0.561 nan 8.230 nan 0.000 0.448 373 S N -0.775 115.009 115.700 0.139 0.000 2.532 373 S HA 0.374 4.806 4.470 -0.063 0.000 0.299 373 S C 0.384 175.121 174.600 0.229 0.000 1.105 373 S CA -0.544 57.742 58.200 0.144 0.000 1.018 373 S CB 1.344 64.577 63.200 0.055 0.000 1.021 373 S HN 0.722 nan 8.310 nan 0.000 0.483 374 T N 1.517 116.148 114.554 0.129 0.000 3.206 374 T HA 0.593 4.905 4.350 -0.063 0.000 0.253 374 T C 0.340 175.020 174.700 -0.033 0.000 1.042 374 T CA -0.059 62.060 62.100 0.032 0.000 0.931 374 T CB -0.015 68.875 68.868 0.036 0.000 1.029 374 T HN 0.699 nan 8.240 nan 0.000 0.564 375 A N 1.291 124.092 122.820 -0.032 0.000 2.380 375 A HA 0.822 5.104 4.320 -0.063 0.000 0.315 375 A C 0.189 177.715 177.584 -0.096 0.000 1.101 375 A CA -0.850 51.144 52.037 -0.071 0.000 0.771 375 A CB 1.485 20.444 19.000 -0.068 0.000 1.287 375 A HN 0.714 nan 8.150 nan 0.000 0.436 376 V N 0.478 120.286 119.914 -0.176 0.000 3.133 376 V HA 0.726 4.809 4.120 -0.063 0.000 0.305 376 V C -0.263 175.762 176.094 -0.115 0.000 1.084 376 V CA -0.032 62.141 62.300 -0.213 0.000 1.089 376 V CB 0.957 32.519 31.823 -0.435 0.000 1.073 376 V HN 1.350 nan 8.190 nan 0.000 0.477 377 N N -0.676 117.979 118.700 -0.076 0.000 2.825 377 N HA 0.396 5.098 4.740 -0.063 0.000 0.253 377 N C -0.371 175.169 175.510 0.049 0.000 1.426 377 N CA -0.603 52.455 53.050 0.014 0.000 0.851 377 N CB 1.239 39.752 38.487 0.044 0.000 1.470 377 N HN 0.431 nan 8.380 nan 0.000 0.517 378 D N -0.805 119.693 120.400 0.164 0.000 2.378 378 D HA -0.056 4.546 4.640 -0.063 0.000 0.227 378 D C 1.214 177.736 176.300 0.371 0.000 1.012 378 D CA 1.194 55.382 54.000 0.314 0.000 0.905 378 D CB -0.443 40.599 40.800 0.402 0.000 0.895 378 D HN 0.785 nan 8.370 nan 0.000 0.532 379 T N -0.708 113.972 114.554 0.210 0.000 2.881 379 T HA -0.227 4.085 4.350 -0.063 0.000 0.270 379 T C 1.914 176.732 174.700 0.197 0.000 1.068 379 T CA 0.851 63.080 62.100 0.214 0.000 1.131 379 T CB -0.259 68.642 68.868 0.054 0.000 0.871 379 T HN 0.349 nan 8.240 nan 0.000 0.479 380 R N 0.368 120.877 120.500 0.015 0.000 2.103 380 R HA -0.196 4.106 4.340 -0.063 0.000 0.242 380 R C 1.977 178.203 176.300 -0.123 0.000 1.142 380 R CA 1.850 57.868 56.100 -0.137 0.000 0.960 380 R CB -1.177 28.920 30.300 -0.339 0.000 0.858 380 R HN 0.454 nan 8.270 nan 0.000 0.439 381 Y N 0.485 120.823 120.300 0.064 0.000 2.200 381 Y HA -0.130 4.382 4.550 -0.064 0.000 0.290 381 Y C 2.295 178.216 175.900 0.035 0.000 1.137 381 Y CA 1.263 59.353 58.100 -0.016 0.000 1.163 381 Y CB -0.768 37.576 38.460 -0.193 0.000 0.988 381 Y HN -0.033 nan 8.280 nan 0.000 0.518 382 Y N -0.176 120.288 120.300 0.273 0.000 2.145 382 Y HA -0.290 4.222 4.550 -0.063 0.000 0.286 382 Y C 2.830 178.849 175.900 0.199 0.000 1.145 382 Y CA 1.667 59.897 58.100 0.215 0.000 1.148 382 Y CB -0.843 37.693 38.460 0.127 0.000 0.981 382 Y HN 0.181 nan 8.280 nan 0.000 0.507 383 S N -0.978 114.881 115.700 0.266 0.000 2.356 383 S HA -0.092 4.340 4.470 -0.063 0.000 0.219 383 S C 2.016 176.680 174.600 0.106 0.000 1.036 383 S CA 1.002 59.298 58.200 0.159 0.000 0.965 383 S CB -1.033 62.224 63.200 0.094 0.000 0.864 383 S HN 0.128 nan 8.310 nan 0.000 0.471 384 V N 3.138 123.092 119.914 0.065 0.000 2.295 384 V HA -0.125 3.957 4.120 -0.063 0.000 0.246 384 V C 2.124 178.225 176.094 0.012 0.000 1.049 384 V CA 2.218 64.531 62.300 0.021 0.000 1.024 384 V CB -0.709 31.098 31.823 -0.026 0.000 0.648 384 V HN 0.527 nan 8.190 nan 0.000 0.447 385 D N -2.127 118.297 120.400 0.040 0.000 2.355 385 D HA 0.015 4.617 4.640 -0.063 0.000 0.206 385 D C 1.338 177.369 176.300 -0.448 0.000 1.010 385 D CA 0.845 54.770 54.000 -0.126 0.000 0.875 385 D CB 0.345 41.138 40.800 -0.013 0.000 0.966 385 D HN 0.561 nan 8.370 nan 0.000 0.512 386 Y N -0.355 119.990 120.300 0.074 0.000 2.527 386 Y HA 0.307 4.819 4.550 -0.063 0.000 0.247 386 Y C 1.535 177.491 175.900 0.092 0.000 1.138 386 Y CA -0.078 58.070 58.100 0.079 0.000 1.228 386 Y CB 1.181 39.680 38.460 0.066 0.000 1.252 386 Y HN -0.040 nan 8.280 nan 0.000 0.531 387 G N 1.535 110.437 108.800 0.170 0.000 2.179 387 G HA2 -0.320 3.602 3.960 -0.063 0.000 0.257 387 G HA3 -0.320 3.602 3.960 -0.063 0.000 0.257 387 G C -0.028 174.975 174.900 0.172 0.000 1.010 387 G CA 0.264 45.447 45.100 0.139 0.000 0.736 387 G HN 0.353 nan 8.290 nan 0.000 0.513 388 I N 1.372 122.076 120.570 0.222 0.000 2.325 388 I HA 0.261 4.393 4.170 -0.063 0.000 0.291 388 I C -1.883 174.333 176.117 0.165 0.000 1.019 388 I CA -2.438 58.994 61.300 0.220 0.000 1.302 388 I CB 1.393 39.568 38.000 0.291 0.000 1.401 388 I HN -0.163 nan 8.210 nan 0.000 0.485 389 P HA 0.027 nan 4.420 nan 0.000 0.260 389 P C -0.898 176.401 177.300 -0.003 0.000 1.185 389 P CA 0.173 63.308 63.100 0.058 0.000 0.763 389 P CB 0.509 32.248 31.700 0.064 0.000 0.776 390 A N 4.406 127.213 122.820 -0.023 0.000 2.371 390 A HA 0.713 4.995 4.320 -0.063 0.000 0.311 390 A C -1.123 176.391 177.584 -0.116 0.000 1.068 390 A CA -0.659 51.336 52.037 -0.069 0.000 0.744 390 A CB 0.899 19.907 19.000 0.014 0.000 1.239 390 A HN 0.442 nan 8.150 nan 0.000 0.435 391 L N 1.662 122.778 121.223 -0.178 0.000 2.356 391 L HA 0.459 4.761 4.340 -0.063 0.000 0.277 391 L C -0.621 176.169 176.870 -0.133 0.000 0.996 391 L CA -0.573 54.153 54.840 -0.190 0.000 0.822 391 L CB 1.833 43.696 42.059 -0.327 0.000 1.256 391 L HN 0.735 nan 8.230 nan 0.000 0.413 392 C N 4.347 123.603 119.300 -0.073 0.000 2.255 392 C HA 0.654 5.076 4.460 -0.063 0.000 0.326 392 C C -0.877 174.141 174.990 0.046 0.000 1.258 392 C CA -0.380 58.625 59.018 -0.022 0.000 1.676 392 C CB -0.394 27.334 27.740 -0.020 0.000 2.314 392 C HN 0.735 nan 8.230 nan 0.000 0.509 393 Y N 4.696 124.934 120.300 -0.103 0.000 2.376 393 Y HA 0.627 5.140 4.550 -0.061 0.000 0.321 393 Y C -0.295 175.589 175.900 -0.026 0.000 1.189 393 Y CA 0.460 58.508 58.100 -0.086 0.000 1.069 393 Y CB 0.933 39.307 38.460 -0.142 0.000 1.292 393 Y HN 0.911 nan 8.280 nan 0.000 0.430 394 G N 4.801 113.336 108.800 -0.442 0.000 2.570 394 G HA2 0.535 4.457 3.960 -0.063 0.000 0.310 394 G HA3 0.535 4.457 3.960 -0.063 0.000 0.310 394 G C -3.456 171.333 174.900 -0.185 0.000 1.266 394 G CA -1.108 43.844 45.100 -0.246 0.000 0.825 394 G HN 0.354 nan 8.290 nan 0.000 0.483 395 P HA 0.337 nan 4.420 nan 0.000 0.282 395 P C -1.602 175.705 177.300 0.012 0.000 1.287 395 P CA -0.382 62.786 63.100 0.115 0.000 0.792 395 P CB 0.999 32.776 31.700 0.127 0.000 1.163 396 Y N -0.419 119.822 120.300 -0.097 0.000 2.331 396 Y HA 0.612 5.124 4.550 -0.064 0.000 0.338 396 Y C 0.160 176.045 175.900 -0.025 0.000 0.992 396 Y CA 0.295 58.289 58.100 -0.178 0.000 1.121 396 Y CB 0.821 39.100 38.460 -0.303 0.000 1.184 396 Y HN 0.651 nan 8.280 nan 0.000 0.469 397 G N 4.187 112.559 108.800 -0.713 0.000 2.846 397 G HA2 0.541 4.463 3.960 -0.063 0.000 0.299 397 G HA3 0.541 4.463 3.960 -0.063 0.000 0.299 397 G C -1.781 172.813 174.900 -0.510 0.000 1.242 397 G CA -1.001 43.789 45.100 -0.517 0.000 0.800 397 G HN 0.528 nan 8.290 nan 0.000 0.538 398 Q N -1.581 118.135 119.800 -0.140 0.000 2.416 398 Q HA 0.512 4.814 4.340 -0.063 0.000 0.281 398 Q C 0.006 175.957 176.000 -0.081 0.000 1.067 398 Q CA -0.305 55.419 55.803 -0.130 0.000 0.809 398 Q CB 2.579 31.230 28.738 -0.145 0.000 1.418 398 Q HN 1.869 nan 8.270 nan 0.000 0.411 399 G N 2.008 110.758 108.800 -0.083 0.000 2.204 399 G HA2 -0.157 3.765 3.960 -0.063 0.000 0.244 399 G HA3 -0.157 3.765 3.960 -0.063 0.000 0.244 399 G C -2.414 172.471 174.900 -0.025 0.000 1.062 399 G CA -0.509 44.541 45.100 -0.083 0.000 0.798 399 G HN 0.400 nan 8.290 nan 0.000 0.496 400 P HA 0.131 nan 4.420 nan 0.000 0.265 400 P C 0.739 178.135 177.300 0.161 0.000 1.193 400 P CA 0.993 64.148 63.100 0.092 0.000 0.765 400 P CB -0.065 31.634 31.700 -0.003 0.000 0.823 401 H N -1.076 118.009 119.070 0.025 0.000 2.958 401 H HA -0.162 4.355 4.556 -0.065 0.000 0.274 401 H C 0.289 175.554 175.328 -0.104 0.000 1.184 401 H CA 0.369 56.418 56.048 0.003 0.000 1.143 401 H CB -1.637 28.130 29.762 0.009 0.000 1.297 401 H HN 0.729 nan 8.280 nan 0.000 0.356 402 A N -0.079 122.711 122.820 -0.050 0.000 2.530 402 A HA 0.653 4.935 4.320 -0.063 0.000 0.288 402 A C -0.541 176.764 177.584 -0.464 0.000 1.172 402 A CA -0.761 51.100 52.037 -0.295 0.000 0.733 402 A CB 0.949 19.820 19.000 -0.215 0.000 1.320 402 A HN 0.061 nan 8.150 nan 0.000 0.419 403 F N 1.037 120.681 119.950 -0.509 0.000 2.459 403 F HA 0.314 4.811 4.527 -0.048 0.000 0.346 403 F C 0.731 175.879 175.800 -1.086 0.000 1.128 403 F CA 0.782 58.106 58.000 -1.126 0.000 1.268 403 F CB 0.081 38.599 39.000 -0.803 0.000 1.161 403 F HN 0.662 nan 8.300 nan 0.000 0.583 404 D N -0.053 119.460 120.400 -1.479 0.000 2.870 404 D HA -0.238 4.364 4.640 -0.063 0.000 0.228 404 D C 0.275 176.418 176.300 -0.263 0.000 1.147 404 D CA 0.803 54.461 54.000 -0.571 0.000 0.757 404 D CB -1.284 39.329 40.800 -0.312 0.000 1.091 404 D HN 0.735 nan 8.370 nan 0.000 0.429 405 E N 0.886 120.959 120.200 -0.212 0.000 2.568 405 E HA -0.014 4.299 4.350 -0.063 0.000 0.262 405 E C 0.525 177.197 176.600 0.120 0.000 0.961 405 E CA 0.359 56.779 56.400 0.033 0.000 0.945 405 E CB 0.517 30.327 29.700 0.182 0.000 0.924 405 E HN 0.371 nan 8.360 nan 0.000 0.467 406 R N 3.918 124.481 120.500 0.106 0.000 2.707 406 R HA 0.576 4.878 4.340 -0.063 0.000 0.272 406 R C -1.154 175.345 176.300 0.330 0.000 1.011 406 R CA -0.921 55.312 56.100 0.222 0.000 0.893 406 R CB 0.920 31.317 30.300 0.161 0.000 1.233 406 R HN 0.533 nan 8.270 nan 0.000 0.464 407 I N 1.382 122.163 120.570 0.351 0.000 2.509 407 I HA 0.247 4.380 4.170 -0.063 0.000 0.293 407 I C -0.973 175.128 176.117 -0.026 0.000 1.020 407 I CA -0.803 60.592 61.300 0.158 0.000 1.088 407 I CB 2.089 40.139 38.000 0.083 0.000 1.267 407 I HN 0.700 nan 8.210 nan 0.000 0.430 408 D N 7.168 127.287 120.400 -0.468 0.000 2.325 408 D HA 0.143 4.745 4.640 -0.063 0.000 0.251 408 D C 0.848 176.956 176.300 -0.322 0.000 1.196 408 D CA 0.083 53.527 54.000 -0.927 0.000 0.866 408 D CB 1.183 41.460 40.800 -0.872 0.000 1.101 408 D HN 0.571 nan 8.370 nan 0.000 0.476 409 L N 3.093 124.171 121.223 -0.242 0.000 2.156 409 L HA -0.056 4.246 4.340 -0.063 0.000 0.208 409 L C 2.316 179.180 176.870 -0.010 0.000 1.095 409 L CA 0.508 55.372 54.840 0.041 0.000 0.770 409 L CB -0.216 41.931 42.059 0.147 0.000 0.914 409 L HN 0.509 nan 8.230 nan 0.000 0.439 410 E N 0.220 120.343 120.200 -0.128 0.000 2.051 410 E HA -0.255 4.057 4.350 -0.063 0.000 0.192 410 E C 2.315 178.843 176.600 -0.121 0.000 0.991 410 E CA 1.704 58.005 56.400 -0.165 0.000 0.799 410 E CB 0.032 29.656 29.700 -0.127 0.000 0.748 410 E HN 0.347 nan 8.360 nan 0.000 0.449 411 S N 0.463 116.162 115.700 -0.002 0.000 2.359 411 S HA -0.195 4.237 4.470 -0.063 0.000 0.224 411 S C 2.155 176.842 174.600 0.144 0.000 1.035 411 S CA 1.383 59.701 58.200 0.196 0.000 1.018 411 S CB -0.395 63.057 63.200 0.420 0.000 0.876 411 S HN 0.283 nan 8.310 nan 0.000 0.448 412 L N 1.984 123.267 121.223 0.101 0.000 2.042 412 L HA 0.017 4.319 4.340 -0.063 0.000 0.210 412 L C 2.564 179.483 176.870 0.083 0.000 1.076 412 L CA 2.297 57.226 54.840 0.150 0.000 0.749 412 L CB -0.991 41.209 42.059 0.236 0.000 0.893 412 L HN 0.385 nan 8.230 nan 0.000 0.432 413 R N -0.526 119.870 120.500 -0.173 0.000 2.073 413 R HA -0.175 4.127 4.340 -0.063 0.000 0.234 413 R C 2.331 178.451 176.300 -0.299 0.000 1.134 413 R CA 1.859 57.657 56.100 -0.504 0.000 0.952 413 R CB -0.130 29.510 30.300 -1.100 0.000 0.850 413 R HN 0.358 nan 8.270 nan 0.000 0.433 414 K N -0.923 119.278 120.400 -0.332 0.000 2.097 414 K HA -0.050 4.232 4.320 -0.063 0.000 0.205 414 K C 1.986 178.359 176.600 -0.378 0.000 1.050 414 K CA 1.794 57.765 56.287 -0.528 0.000 0.938 414 K CB 0.010 31.963 32.500 -0.911 0.000 0.718 414 K HN 0.222 nan 8.250 nan 0.000 0.442 415 T N 0.735 115.274 114.554 -0.025 0.000 2.788 415 T HA -0.113 4.199 4.350 -0.063 0.000 0.268 415 T C 1.875 176.682 174.700 0.178 0.000 1.044 415 T CA 1.649 63.890 62.100 0.236 0.000 1.139 415 T CB -0.294 68.740 68.868 0.276 0.000 0.867 415 T HN 0.254 nan 8.240 nan 0.000 0.454 416 T N 2.353 116.971 114.554 0.106 0.000 2.777 416 T HA -0.008 4.304 4.350 -0.063 0.000 0.266 416 T C 1.881 176.641 174.700 0.100 0.000 1.040 416 T CA 0.713 62.894 62.100 0.134 0.000 1.141 416 T CB -0.435 68.532 68.868 0.166 0.000 0.868 416 T HN 0.127 nan 8.240 nan 0.000 0.444 417 L N 1.259 122.489 121.223 0.012 0.000 2.012 417 L HA -0.023 4.280 4.340 -0.063 0.000 0.210 417 L C 2.585 179.479 176.870 0.039 0.000 1.073 417 L CA 1.833 56.666 54.840 -0.012 0.000 0.748 417 L CB -1.212 40.777 42.059 -0.118 0.000 0.891 417 L HN 0.167 nan 8.230 nan 0.000 0.431 418 S N -0.643 115.097 115.700 0.067 0.000 2.365 418 S HA -0.205 4.227 4.470 -0.063 0.000 0.225 418 S C 2.029 176.762 174.600 0.222 0.000 1.039 418 S CA 1.902 60.217 58.200 0.191 0.000 1.033 418 S CB -0.440 63.030 63.200 0.450 0.000 0.887 418 S HN 0.508 nan 8.310 nan 0.000 0.447 419 I N 1.406 122.121 120.570 0.241 0.000 2.252 419 I HA -0.159 3.974 4.170 -0.063 0.000 0.245 419 I C 2.786 179.039 176.117 0.226 0.000 1.102 419 I CA 1.034 62.474 61.300 0.234 0.000 1.385 419 I CB -0.653 37.474 38.000 0.212 0.000 1.064 419 I HN 0.358 nan 8.210 nan 0.000 0.414 420 A N 1.333 124.253 122.820 0.166 0.000 1.892 420 A HA -0.202 4.080 4.320 -0.063 0.000 0.218 420 A C 2.309 179.956 177.584 0.105 0.000 1.188 420 A CA 1.647 53.760 52.037 0.127 0.000 0.631 420 A CB -0.961 18.098 19.000 0.099 0.000 0.822 420 A HN 0.407 nan 8.150 nan 0.000 0.447 421 L N -2.269 119.016 121.223 0.104 0.000 2.083 421 L HA -0.144 4.158 4.340 -0.063 0.000 0.209 421 L C 2.495 179.424 176.870 0.099 0.000 1.083 421 L CA 1.552 56.437 54.840 0.075 0.000 0.752 421 L CB -0.583 41.515 42.059 0.065 0.000 0.899 421 L HN 0.515 nan 8.230 nan 0.000 0.433 422 F N 0.488 120.457 119.950 0.031 0.000 2.102 422 F HA -0.190 4.299 4.527 -0.062 0.000 0.298 422 F C 2.277 178.130 175.800 0.089 0.000 1.105 422 F CA 1.536 59.555 58.000 0.031 0.000 1.239 422 F CB -0.288 38.692 39.000 -0.034 0.000 0.991 422 F HN -0.268 nan 8.300 nan 0.000 0.474 423 V N 0.723 120.698 119.914 0.102 0.000 2.343 423 V HA -0.319 3.763 4.120 -0.063 0.000 0.247 423 V C 2.773 178.850 176.094 -0.029 0.000 1.051 423 V CA 1.818 64.146 62.300 0.046 0.000 1.036 423 V CB -1.646 30.258 31.823 0.135 0.000 0.654 423 V HN 0.507 nan 8.190 nan 0.000 0.451 424 A N -0.538 122.263 122.820 -0.033 0.000 1.902 424 A HA -0.286 3.996 4.320 -0.063 0.000 0.217 424 A C 2.311 179.828 177.584 -0.112 0.000 1.181 424 A CA 2.158 54.145 52.037 -0.083 0.000 0.623 424 A CB -0.458 18.484 19.000 -0.097 0.000 0.818 424 A HN 0.632 nan 8.150 nan 0.000 0.443 425 E N -1.546 118.587 120.200 -0.111 0.000 2.112 425 E HA -0.142 4.170 4.350 -0.063 0.000 0.190 425 E C 1.913 178.431 176.600 -0.137 0.000 0.979 425 E CA 0.594 56.925 56.400 -0.114 0.000 0.814 425 E CB -0.276 29.378 29.700 -0.076 0.000 0.762 425 E HN 0.812 nan 8.360 nan 0.000 0.460 426 W N 0.493 121.532 121.300 -0.435 0.000 2.378 426 W HA -0.173 4.449 4.660 -0.062 0.000 0.313 426 W C 1.703 178.073 176.519 -0.250 0.000 1.197 426 W CA 1.259 58.334 57.345 -0.449 0.000 1.304 426 W CB -0.361 28.600 29.460 -0.831 0.000 1.148 426 W HN 0.189 nan 8.180 nan 0.000 0.494 427 C N 0.492 119.720 119.300 -0.121 0.000 2.533 427 C HA 0.341 4.764 4.460 -0.063 0.000 0.272 427 C C 1.219 176.119 174.990 -0.151 0.000 1.371 427 C CA 0.886 59.824 59.018 -0.133 0.000 1.758 427 C CB -1.259 26.479 27.740 -0.003 0.000 1.972 427 C HN 0.553 nan 8.230 nan 0.000 0.522 428 G N 0.493 109.206 108.800 -0.146 0.000 2.814 428 G HA2 -0.118 3.804 3.960 -0.063 0.000 0.677 428 G HA3 -0.118 3.804 3.960 -0.063 0.000 0.677 428 G C -1.046 173.786 174.900 -0.112 0.000 1.429 428 G CA -0.688 44.332 45.100 -0.132 0.000 0.868 428 G HN 0.381 nan 8.290 nan 0.000 0.553 429 L N 0.537 121.681 121.223 -0.132 0.000 2.381 429 L HA 0.793 5.096 4.340 -0.063 0.000 0.268 429 L C 0.724 177.575 176.870 -0.032 0.000 0.997 429 L CA -1.111 53.655 54.840 -0.124 0.000 0.818 429 L CB 2.179 44.016 42.059 -0.370 0.000 1.310 429 L HN 0.974 nan 8.230 nan 0.000 0.416 430 R N 1.432 121.968 120.500 0.061 0.000 2.711 430 R HA 0.549 4.851 4.340 -0.063 0.000 0.284 430 R C -1.134 175.296 176.300 0.217 0.000 0.968 430 R CA -0.990 55.172 56.100 0.103 0.000 0.924 430 R CB 1.925 32.250 30.300 0.041 0.000 1.162 430 R HN 0.478 nan 8.270 nan 0.000 0.465 431 K N 2.610 123.117 120.400 0.178 0.000 2.350 431 K HA 0.153 4.435 4.320 -0.063 0.000 0.279 431 K C 0.273 176.875 176.600 0.003 0.000 1.027 431 K CA -0.219 56.111 56.287 0.072 0.000 0.969 431 K CB 0.722 33.227 32.500 0.009 0.000 0.954 431 K HN 0.394 nan 8.250 nan 0.000 0.474 432 L N 0.000 121.189 121.223 -0.056 0.000 2.949 432 L HA 0.000 4.302 4.340 -0.063 0.000 0.249 432 L CA 0.000 54.809 54.840 -0.053 0.000 0.813 432 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502