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 2xq9_1_C DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYDANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.210 177.300 -0.149 0.000 1.155 7 P CA 0.000 63.145 63.100 0.075 0.000 0.800 7 P CB 0.000 31.755 31.700 0.092 0.000 0.726 8 P HA 0.216 nan 4.420 nan 0.000 0.274 8 P C -2.393 174.370 177.300 -0.895 0.000 1.231 8 P CA -1.527 60.691 63.100 -1.470 0.000 0.790 8 P CB -0.272 30.875 31.700 -0.920 0.000 0.951 9 P HA 0.208 nan 4.420 nan 0.000 0.276 9 P C 0.064 177.167 177.300 -0.329 0.000 1.264 9 P CA -0.111 62.724 63.100 -0.441 0.000 0.769 9 P CB 0.049 31.581 31.700 -0.280 0.000 0.840 10 I N 2.795 123.237 120.570 -0.213 0.000 2.800 10 I HA 0.032 4.210 4.170 0.012 0.000 0.309 10 I C 1.508 177.559 176.117 -0.109 0.000 1.182 10 I CA -0.103 61.106 61.300 -0.152 0.000 1.794 10 I CB -0.763 37.173 38.000 -0.107 0.000 1.548 10 I HN 0.333 nan 8.210 nan 0.000 0.850 11 A N 4.558 127.309 122.820 -0.115 0.000 2.261 11 A HA 0.131 4.458 4.320 0.012 0.000 0.275 11 A C 1.021 178.574 177.584 -0.051 0.000 1.246 11 A CA 0.094 52.090 52.037 -0.068 0.000 0.810 11 A CB 0.223 19.186 19.000 -0.062 0.000 1.168 11 A HN 0.638 nan 8.150 nan 0.000 0.506 12 D N -1.629 118.751 120.400 -0.033 0.000 2.479 12 D HA 0.221 4.868 4.640 0.012 0.000 0.216 12 D C 0.155 176.440 176.300 -0.024 0.000 1.110 12 D CA 0.382 54.366 54.000 -0.027 0.000 0.841 12 D CB 0.635 41.424 40.800 -0.019 0.000 1.040 12 D HN 0.454 nan 8.370 nan 0.000 0.505 13 E N -0.454 119.732 120.200 -0.023 0.000 2.368 13 E HA 0.358 4.715 4.350 0.012 0.000 0.257 13 E C -2.617 173.971 176.600 -0.020 0.000 1.022 13 E CA -1.681 54.708 56.400 -0.019 0.000 0.886 13 E CB 0.214 29.907 29.700 -0.011 0.000 1.740 13 E HN -0.288 nan 8.360 nan 0.000 0.456 14 P HA 0.011 nan 4.420 nan 0.000 0.258 14 P C -0.300 177.000 177.300 0.001 0.000 1.187 14 P CA 0.056 63.151 63.100 -0.008 0.000 0.767 14 P CB -0.038 31.661 31.700 -0.002 0.000 0.770 15 L N 4.866 126.086 121.223 -0.004 0.000 2.456 15 L HA 0.153 4.500 4.340 0.012 0.000 0.277 15 L C 0.220 177.122 176.870 0.053 0.000 1.124 15 L CA 0.720 55.572 54.840 0.020 0.000 0.880 15 L CB -0.289 41.762 42.059 -0.013 0.000 1.192 15 L HN 0.206 nan 8.230 nan 0.000 0.463 16 T N 4.721 119.319 114.554 0.074 0.000 2.851 16 T HA 0.406 4.763 4.350 0.012 0.000 0.298 16 T C -0.403 174.384 174.700 0.145 0.000 0.977 16 T CA -0.206 61.946 62.100 0.087 0.000 1.126 16 T CB 0.419 69.331 68.868 0.074 0.000 0.916 16 T HN 0.422 nan 8.240 nan 0.000 0.529 17 V N 6.349 126.341 119.914 0.130 0.000 2.448 17 V HA 0.390 4.517 4.120 0.012 0.000 0.295 17 V C 0.012 176.200 176.094 0.155 0.000 1.025 17 V CA -1.062 61.346 62.300 0.181 0.000 0.859 17 V CB 1.789 33.672 31.823 0.099 0.000 0.988 17 V HN 0.785 nan 8.190 nan 0.000 0.431 18 N N 3.467 122.283 118.700 0.193 0.000 2.527 18 N HA 0.301 5.048 4.740 0.012 0.000 0.236 18 N C 0.212 175.821 175.510 0.164 0.000 0.999 18 N CA -0.172 52.969 53.050 0.152 0.000 0.935 18 N CB 1.912 40.477 38.487 0.131 0.000 1.132 18 N HN 0.838 nan 8.380 nan 0.000 0.511 19 T N -1.015 113.634 114.554 0.158 0.000 2.824 19 T HA 0.774 5.131 4.350 0.012 0.000 0.277 19 T C 0.605 175.442 174.700 0.229 0.000 0.975 19 T CA -0.826 61.380 62.100 0.177 0.000 0.966 19 T CB 1.817 70.794 68.868 0.181 0.000 1.054 19 T HN 0.427 nan 8.240 nan 0.000 0.533 20 G N 0.390 109.322 108.800 0.220 0.000 2.174 20 G HA2 0.448 4.415 3.960 0.012 0.000 0.312 20 G HA3 0.448 4.415 3.960 0.012 0.000 0.312 20 G C -1.269 173.747 174.900 0.194 0.000 1.663 20 G CA -0.983 44.273 45.100 0.260 0.000 0.920 20 G HN 0.860 nan 8.290 nan 0.000 0.664 21 I N 1.730 122.389 120.570 0.149 0.000 2.377 21 I HA 0.403 4.580 4.170 0.012 0.000 0.293 21 I C -0.916 175.516 176.117 0.525 0.000 0.987 21 I CA -1.063 60.405 61.300 0.280 0.000 1.185 21 I CB 2.167 40.231 38.000 0.106 0.000 1.341 21 I HN 0.568 nan 8.210 nan 0.000 0.455 22 Y N 7.070 127.601 120.300 0.384 0.000 2.555 22 Y HA 0.460 5.017 4.550 0.012 0.000 0.326 22 Y C -0.393 175.570 175.900 0.104 0.000 0.984 22 Y CA -0.720 57.557 58.100 0.295 0.000 1.298 22 Y CB 0.720 39.389 38.460 0.348 0.000 1.094 22 Y HN 0.395 nan 8.280 nan 0.000 0.500 23 L N 7.051 128.143 121.223 -0.217 0.000 2.601 23 L HA -0.059 4.288 4.340 0.012 0.000 0.277 23 L C 0.681 177.367 176.870 -0.307 0.000 1.219 23 L CA 0.887 55.535 54.840 -0.319 0.000 0.915 23 L CB 0.390 42.157 42.059 -0.486 0.000 1.160 23 L HN 0.778 nan 8.230 nan 0.000 0.494 24 I N 0.425 120.882 120.570 -0.189 0.000 3.443 24 I HA 0.154 4.331 4.170 0.012 0.000 0.277 24 I C 0.550 176.605 176.117 -0.102 0.000 1.169 24 I CA 0.372 61.592 61.300 -0.132 0.000 1.419 24 I CB 0.415 38.297 38.000 -0.196 0.000 1.331 24 I HN 0.517 nan 8.210 nan 0.000 0.458 25 E N -0.082 120.069 120.200 -0.082 0.000 2.288 25 E HA 0.497 4.854 4.350 0.012 0.000 0.268 25 E C -1.781 174.906 176.600 0.144 0.000 0.885 25 E CA -0.545 55.861 56.400 0.009 0.000 0.767 25 E CB 2.565 32.228 29.700 -0.062 0.000 1.220 25 E HN 0.015 nan 8.360 nan 0.000 0.427 26 C N 4.658 124.114 119.300 0.260 0.000 2.642 26 C HA 0.837 5.304 4.460 0.012 0.000 0.344 26 C C -1.650 173.555 174.990 0.358 0.000 1.110 26 C CA -0.433 58.738 59.018 0.256 0.000 1.298 26 C CB -0.635 27.137 27.740 0.053 0.000 1.827 26 C HN 0.726 nan 8.230 nan 0.000 0.467 27 Y N 0.512 120.824 120.300 0.020 0.000 2.871 27 Y HA 0.598 5.155 4.550 0.012 0.000 0.331 27 Y C 0.443 176.351 175.900 0.014 0.000 1.378 27 Y CA -0.526 57.561 58.100 -0.022 0.000 1.079 27 Y CB 0.301 38.739 38.460 -0.036 0.000 1.441 27 Y HN 0.398 nan 8.280 nan 0.000 0.446 28 S N 0.672 116.428 115.700 0.093 0.000 3.427 28 S HA -0.241 4.236 4.470 0.012 0.000 0.373 28 S C -0.352 174.254 174.600 0.010 0.000 0.973 28 S CA 0.853 59.073 58.200 0.034 0.000 1.218 28 S CB -1.417 61.800 63.200 0.029 0.000 0.912 28 S HN 0.697 nan 8.310 nan 0.000 0.483 29 L N 1.796 123.034 121.223 0.025 0.000 2.462 29 L HA 0.206 4.553 4.340 0.012 0.000 0.272 29 L C 0.305 177.242 176.870 0.112 0.000 1.166 29 L CA 0.466 55.319 54.840 0.022 0.000 0.880 29 L CB 0.493 42.436 42.059 -0.194 0.000 1.142 29 L HN 0.202 nan 8.230 nan 0.000 0.473 30 D N 3.582 124.055 120.400 0.122 0.000 2.438 30 D HA 0.103 4.750 4.640 0.012 0.000 0.257 30 D C 0.158 176.575 176.300 0.195 0.000 1.148 30 D CA -0.354 53.730 54.000 0.140 0.000 0.902 30 D CB 1.135 41.989 40.800 0.088 0.000 1.062 30 D HN 0.684 nan 8.370 nan 0.000 0.518 31 D N 1.700 122.268 120.400 0.279 0.000 2.149 31 D HA -0.175 4.472 4.640 0.012 0.000 0.198 31 D C 1.898 178.356 176.300 0.264 0.000 0.990 31 D CA 0.952 55.203 54.000 0.418 0.000 0.839 31 D CB 0.505 41.579 40.800 0.458 0.000 0.948 31 D HN 0.217 nan 8.370 nan 0.000 0.460 32 K N 0.295 120.758 120.400 0.105 0.000 2.026 32 K HA 0.011 4.339 4.320 0.012 0.000 0.208 32 K C 1.982 178.623 176.600 0.068 0.000 1.048 32 K CA 1.181 57.482 56.287 0.023 0.000 0.929 32 K CB -0.292 32.205 32.500 -0.005 0.000 0.713 32 K HN 0.156 nan 8.250 nan 0.000 0.439 33 A N 0.622 123.493 122.820 0.086 0.000 2.132 33 A HA -0.014 4.313 4.320 0.012 0.000 0.213 33 A C -0.141 177.506 177.584 0.106 0.000 1.154 33 A CA 0.289 52.371 52.037 0.074 0.000 0.753 33 A CB 0.003 19.033 19.000 0.050 0.000 0.826 33 A HN 0.428 nan 8.150 nan 0.000 0.469 34 E N 0.463 120.757 120.200 0.158 0.000 2.257 34 E HA -0.155 4.202 4.350 0.012 0.000 0.217 34 E C -0.039 176.642 176.600 0.134 0.000 1.248 34 E CA 0.729 57.231 56.400 0.169 0.000 0.691 34 E CB -2.525 27.276 29.700 0.168 0.000 1.185 34 E HN 0.819 nan 8.360 nan 0.000 0.377 35 T N -1.816 112.817 114.554 0.131 0.000 2.841 35 T HA 0.838 5.195 4.350 0.012 0.000 0.296 35 T C -0.702 174.113 174.700 0.192 0.000 1.166 35 T CA -0.827 61.340 62.100 0.111 0.000 1.007 35 T CB 2.283 71.155 68.868 0.007 0.000 1.253 35 T HN 0.441 nan 8.240 nan 0.000 0.511 36 F N -1.516 118.363 119.950 -0.119 0.000 2.678 36 F HA 0.892 5.426 4.527 0.012 0.000 0.308 36 F C -1.438 174.192 175.800 -0.284 0.000 1.118 36 F CA -1.394 56.483 58.000 -0.205 0.000 0.959 36 F CB 1.029 39.893 39.000 -0.227 0.000 1.305 36 F HN 0.583 nan 8.300 nan 0.000 0.443 37 K N 1.529 121.639 120.400 -0.482 0.000 2.143 37 K HA 0.765 5.092 4.320 0.012 0.000 0.272 37 K C -1.240 174.895 176.600 -0.775 0.000 1.001 37 K CA -0.746 55.035 56.287 -0.843 0.000 0.915 37 K CB 1.767 33.405 32.500 -1.436 0.000 1.047 37 K HN 0.739 nan 8.250 nan 0.000 0.458 38 V N 2.416 122.003 119.914 -0.545 0.000 2.971 38 V HA 0.574 4.701 4.120 0.012 0.000 0.309 38 V C -1.871 174.073 176.094 -0.251 0.000 1.130 38 V CA -0.681 61.468 62.300 -0.252 0.000 0.964 38 V CB 2.391 34.144 31.823 -0.118 0.000 1.029 38 V HN 0.854 nan 8.190 nan 0.000 0.427 39 N N 3.919 122.500 118.700 -0.198 0.000 2.577 39 N HA 0.831 5.578 4.740 0.012 0.000 0.275 39 N C -0.839 174.409 175.510 -0.437 0.000 1.091 39 N CA 0.469 53.306 53.050 -0.354 0.000 0.843 39 N CB 1.749 40.169 38.487 -0.111 0.000 1.295 39 N HN 1.110 nan 8.380 nan 0.000 0.530 40 A N 1.809 124.169 122.820 -0.766 0.000 2.504 40 A HA 0.741 5.068 4.320 0.012 0.000 0.285 40 A C -1.447 176.142 177.584 0.009 0.000 1.261 40 A CA -0.509 51.332 52.037 -0.327 0.000 0.741 40 A CB 0.651 19.621 19.000 -0.050 0.000 1.327 40 A HN 0.355 nan 8.150 nan 0.000 0.441 41 F N 0.051 120.176 119.950 0.292 0.000 2.396 41 F HA 0.568 5.103 4.527 0.012 0.000 0.343 41 F C 0.029 176.116 175.800 0.479 0.000 1.104 41 F CA -0.921 57.280 58.000 0.336 0.000 1.161 41 F CB 1.533 40.680 39.000 0.246 0.000 1.146 41 F HN 0.343 nan 8.300 nan 0.000 0.522 42 L N 3.676 125.278 121.223 0.631 0.000 2.322 42 L HA 0.587 4.934 4.340 0.012 0.000 0.281 42 L C -0.351 176.685 176.870 0.278 0.000 1.014 42 L CA -0.255 54.805 54.840 0.367 0.000 0.815 42 L CB 1.395 43.599 42.059 0.240 0.000 1.247 42 L HN 0.554 nan 8.230 nan 0.000 0.421 43 S N 5.848 121.688 115.700 0.233 0.000 2.500 43 S HA 0.888 5.365 4.470 0.012 0.000 0.301 43 S C -1.051 173.701 174.600 0.253 0.000 1.092 43 S CA -0.713 57.609 58.200 0.203 0.000 1.030 43 S CB 1.148 64.425 63.200 0.128 0.000 1.031 43 S HN 0.595 nan 8.310 nan 0.000 0.483 44 L N 2.201 123.627 121.223 0.337 0.000 2.422 44 L HA 0.720 5.068 4.340 0.012 0.000 0.264 44 L C -0.593 176.474 176.870 0.327 0.000 0.984 44 L CA -0.610 54.430 54.840 0.334 0.000 0.819 44 L CB 2.626 44.883 42.059 0.329 0.000 1.330 44 L HN 0.742 nan 8.230 nan 0.000 0.410 45 S N 0.972 116.865 115.700 0.322 0.000 2.540 45 S HA 0.778 5.255 4.470 0.012 0.000 0.275 45 S C -1.816 173.009 174.600 0.375 0.000 1.123 45 S CA -0.680 57.636 58.200 0.193 0.000 0.907 45 S CB 1.822 65.071 63.200 0.082 0.000 1.081 45 S HN 0.624 nan 8.310 nan 0.000 0.476 46 W N 1.655 122.998 121.300 0.072 0.000 3.248 46 W HA 0.599 5.266 4.660 0.012 0.000 0.311 46 W C -1.557 174.994 176.519 0.052 0.000 1.258 46 W CA -0.982 56.407 57.345 0.075 0.000 1.191 46 W CB 0.612 30.151 29.460 0.132 0.000 1.389 46 W HN 0.611 nan 8.180 nan 0.000 0.561 47 K N 2.562 123.063 120.400 0.169 0.000 2.285 47 K HA 0.199 4.526 4.320 0.012 0.000 0.286 47 K C -0.921 175.775 176.600 0.160 0.000 1.072 47 K CA -0.197 56.120 56.287 0.051 0.000 0.913 47 K CB 1.143 33.663 32.500 0.033 0.000 1.067 47 K HN 0.509 nan 8.250 nan 0.000 0.479 48 D N 5.130 125.572 120.400 0.071 0.000 2.514 48 D HA 0.166 4.813 4.640 0.012 0.000 0.267 48 D C 0.669 176.963 176.300 -0.009 0.000 1.165 48 D CA -0.450 53.616 54.000 0.110 0.000 0.958 48 D CB 0.489 41.428 40.800 0.232 0.000 0.992 48 D HN 0.626 nan 8.370 nan 0.000 0.506 49 R N 1.120 121.612 120.500 -0.014 0.000 2.174 49 R HA -0.220 4.127 4.340 0.012 0.000 0.253 49 R C 1.755 178.034 176.300 -0.036 0.000 1.165 49 R CA 1.257 57.341 56.100 -0.027 0.000 0.984 49 R CB -0.106 30.183 30.300 -0.018 0.000 0.873 49 R HN 0.352 nan 8.270 nan 0.000 0.456 50 R N 0.401 120.878 120.500 -0.038 0.000 2.091 50 R HA -0.085 4.262 4.340 0.012 0.000 0.238 50 R C 1.995 178.261 176.300 -0.057 0.000 1.136 50 R CA 1.004 57.082 56.100 -0.037 0.000 0.959 50 R CB -0.363 29.915 30.300 -0.036 0.000 0.856 50 R HN 0.108 nan 8.270 nan 0.000 0.437 51 L N 1.156 122.315 121.223 -0.107 0.000 2.549 51 L HA 0.071 4.418 4.340 0.012 0.000 0.229 51 L C 0.982 177.687 176.870 -0.275 0.000 1.158 51 L CA 0.538 55.257 54.840 -0.201 0.000 0.842 51 L CB -1.576 40.314 42.059 -0.283 0.000 0.952 51 L HN 0.118 nan 8.230 nan 0.000 0.452 52 A N 1.283 124.011 122.820 -0.153 0.000 2.555 52 A HA 0.275 4.602 4.320 0.012 0.000 0.233 52 A C -0.207 177.432 177.584 0.091 0.000 1.060 52 A CA 0.284 52.273 52.037 -0.079 0.000 0.759 52 A CB -0.217 18.784 19.000 0.002 0.000 0.995 52 A HN 0.283 nan 8.150 nan 0.000 0.506 53 F N 0.210 120.180 119.950 0.033 0.000 2.651 53 F HA 0.439 4.973 4.527 0.012 0.000 0.329 53 F C -0.910 174.903 175.800 0.022 0.000 1.186 53 F CA -2.857 55.163 58.000 0.034 0.000 1.046 53 F CB -0.789 38.243 39.000 0.054 0.000 1.296 53 F HN 0.706 nan 8.300 nan 0.000 0.497 54 D N 5.107 125.607 120.400 0.167 0.000 2.982 54 D HA 0.003 4.650 4.640 0.012 0.000 0.222 54 D C -2.069 174.152 176.300 -0.131 0.000 1.124 54 D CA -0.410 53.605 54.000 0.026 0.000 0.810 54 D CB 0.499 41.310 40.800 0.018 0.000 1.152 54 D HN 0.342 nan 8.370 nan 0.000 0.538 55 P HA -0.124 nan 4.420 nan 0.000 0.216 55 P C 1.553 178.743 177.300 -0.183 0.000 1.156 55 P CA 0.203 63.148 63.100 -0.258 0.000 0.855 55 P CB 0.145 31.767 31.700 -0.130 0.000 0.786 56 V N 2.026 121.879 119.914 -0.103 0.000 2.287 56 V HA -0.239 3.888 4.120 0.012 0.000 0.248 56 V C 2.737 178.786 176.094 -0.075 0.000 1.053 56 V CA 1.992 64.248 62.300 -0.074 0.000 1.027 56 V CB -1.247 30.550 31.823 -0.043 0.000 0.646 56 V HN 0.091 nan 8.190 nan 0.000 0.447 57 R N 0.035 120.495 120.500 -0.068 0.000 2.189 57 R HA 0.057 4.404 4.340 0.012 0.000 0.223 57 R C 1.244 177.498 176.300 -0.077 0.000 1.092 57 R CA 0.666 56.734 56.100 -0.054 0.000 0.989 57 R CB -0.401 29.882 30.300 -0.028 0.000 0.876 57 R HN 0.512 nan 8.270 nan 0.000 0.457 58 S N -0.878 114.740 115.700 -0.137 0.000 2.721 58 S HA 0.461 4.938 4.470 0.012 0.000 0.296 58 S C 1.346 175.831 174.600 -0.193 0.000 1.093 58 S CA -0.304 57.791 58.200 -0.175 0.000 0.959 58 S CB 1.150 64.183 63.200 -0.279 0.000 1.301 58 S HN 0.227 nan 8.310 nan 0.000 0.550 59 G N 0.254 108.928 108.800 -0.210 0.000 2.575 59 G HA2 0.147 4.114 3.960 0.012 0.000 0.215 59 G HA3 0.147 4.114 3.960 0.012 0.000 0.215 59 G C 0.532 175.334 174.900 -0.164 0.000 1.262 59 G CA 1.716 46.719 45.100 -0.161 0.000 0.807 59 G HN 0.986 nan 8.290 nan 0.000 0.567 60 V N -4.195 115.595 119.914 -0.207 0.000 3.087 60 V HA 0.550 4.677 4.120 0.012 0.000 0.312 60 V C 1.344 177.349 176.094 -0.148 0.000 1.482 60 V CA -0.090 62.126 62.300 -0.141 0.000 1.015 60 V CB 0.814 32.591 31.823 -0.076 0.000 1.055 60 V HN 0.276 nan 8.190 nan 0.000 0.478 61 R N 0.412 120.879 120.500 -0.055 0.000 2.122 61 R HA 0.025 4.372 4.340 0.012 0.000 0.236 61 R C 0.689 177.051 176.300 0.103 0.000 1.129 61 R CA 2.437 58.540 56.100 0.005 0.000 0.925 61 R CB -0.613 29.699 30.300 0.020 0.000 0.850 61 R HN 1.050 nan 8.270 nan 0.000 0.431 62 V N -1.329 118.664 119.914 0.132 0.000 2.914 62 V HA 0.574 4.701 4.120 0.012 0.000 0.314 62 V C -0.907 175.346 176.094 0.264 0.000 1.084 62 V CA -1.396 61.078 62.300 0.290 0.000 0.963 62 V CB 2.139 34.052 31.823 0.149 0.000 1.025 62 V HN -0.009 nan 8.190 nan 0.000 0.432 63 K N 2.103 122.754 120.400 0.419 0.000 2.156 63 K HA 0.745 5.072 4.320 0.012 0.000 0.254 63 K C -0.169 176.432 176.600 0.002 0.000 0.950 63 K CA 0.282 56.677 56.287 0.180 0.000 0.849 63 K CB 1.774 34.478 32.500 0.340 0.000 1.100 63 K HN 1.235 nan 8.250 nan 0.000 0.434 64 T N 0.758 115.239 114.554 -0.123 0.000 2.824 64 T HA 0.517 4.874 4.350 0.012 0.000 0.280 64 T C -0.796 173.768 174.700 -0.226 0.000 0.995 64 T CA -0.456 61.596 62.100 -0.080 0.000 1.009 64 T CB 0.329 69.179 68.868 -0.031 0.000 0.955 64 T HN 0.385 nan 8.240 nan 0.000 0.452 65 Y N 0.325 120.643 120.300 0.029 0.000 2.562 65 Y HA 0.623 5.180 4.550 0.012 0.000 0.343 65 Y C 0.546 176.475 175.900 0.048 0.000 1.025 65 Y CA -1.300 56.825 58.100 0.042 0.000 1.082 65 Y CB 1.605 40.095 38.460 0.049 0.000 1.264 65 Y HN 0.645 nan 8.280 nan 0.000 0.478 66 E N 2.381 122.712 120.200 0.218 0.000 2.373 66 E HA 0.203 4.560 4.350 0.012 0.000 0.263 66 E C -1.836 174.870 176.600 0.176 0.000 1.073 66 E CA -1.862 54.630 56.400 0.154 0.000 0.894 66 E CB 0.677 30.444 29.700 0.111 0.000 1.008 66 E HN 0.260 nan 8.360 nan 0.000 0.420 67 P HA -0.196 nan 4.420 nan 0.000 0.216 67 P C 0.473 177.830 177.300 0.096 0.000 1.150 67 P CA 1.221 64.406 63.100 0.141 0.000 0.843 67 P CB 0.217 31.997 31.700 0.133 0.000 0.787 68 E N 0.091 120.343 120.200 0.087 0.000 2.077 68 E HA -0.176 4.181 4.350 0.012 0.000 0.193 68 E C 2.055 178.702 176.600 0.079 0.000 0.989 68 E CA 1.659 58.100 56.400 0.068 0.000 0.800 68 E CB -1.499 28.239 29.700 0.064 0.000 0.746 68 E HN 0.200 nan 8.360 nan 0.000 0.452 69 A N 1.943 124.830 122.820 0.111 0.000 1.877 69 A HA -0.071 4.256 4.320 0.012 0.000 0.216 69 A C 1.424 179.036 177.584 0.047 0.000 1.186 69 A CA 0.784 52.889 52.037 0.113 0.000 0.620 69 A CB -0.324 18.816 19.000 0.234 0.000 0.822 69 A HN 0.125 nan 8.150 nan 0.000 0.443 70 I N -2.055 118.532 120.570 0.029 0.000 2.532 70 I HA 0.139 4.317 4.170 0.012 0.000 0.292 70 I C 0.093 176.301 176.117 0.152 0.000 1.014 70 I CA -1.604 59.718 61.300 0.037 0.000 1.340 70 I CB 0.228 38.253 38.000 0.042 0.000 1.422 70 I HN 0.568 nan 8.210 nan 0.000 0.528 71 W N 7.312 128.629 121.300 0.028 0.000 2.308 71 W HA 0.436 5.104 4.660 0.012 0.000 0.324 71 W C -0.840 175.676 176.519 -0.006 0.000 1.387 71 W CA 0.030 57.372 57.345 -0.005 0.000 1.250 71 W CB 0.352 29.791 29.460 -0.035 0.000 1.257 71 W HN 0.278 nan 8.180 nan 0.000 0.554 72 I N 9.168 129.139 120.570 -0.998 0.000 2.533 72 I HA 0.273 4.450 4.170 0.012 0.000 0.290 72 I C -1.846 173.257 176.117 -1.689 0.000 1.056 72 I CA -2.412 58.172 61.300 -1.194 0.000 1.057 72 I CB 2.109 39.816 38.000 -0.487 0.000 1.240 72 I HN 0.276 nan 8.210 nan 0.000 0.423 73 P HA 0.168 nan 4.420 nan 0.000 0.276 73 P C -0.867 176.027 177.300 -0.677 0.000 1.243 73 P CA -0.267 62.108 63.100 -1.209 0.000 0.768 73 P CB 0.573 31.735 31.700 -0.897 0.000 0.856 74 E N 3.066 122.993 120.200 -0.455 0.000 2.238 74 E HA 0.130 4.487 4.350 0.012 0.000 0.264 74 E C -0.009 176.471 176.600 -0.200 0.000 1.136 74 E CA -0.070 56.163 56.400 -0.279 0.000 0.929 74 E CB 0.062 29.650 29.700 -0.187 0.000 1.010 74 E HN 0.332 nan 8.360 nan 0.000 0.440 75 I N 4.560 125.020 120.570 -0.182 0.000 2.306 75 I HA 0.194 4.371 4.170 0.012 0.000 0.288 75 I C 0.449 176.552 176.117 -0.024 0.000 1.036 75 I CA -0.301 60.929 61.300 -0.117 0.000 1.221 75 I CB 0.414 38.334 38.000 -0.133 0.000 1.385 75 I HN 0.330 nan 8.210 nan 0.000 0.472 76 R N 4.601 125.099 120.500 -0.004 0.000 2.500 76 R HA 0.561 4.908 4.340 0.012 0.000 0.277 76 R C -0.765 175.623 176.300 0.146 0.000 1.026 76 R CA -0.601 55.553 56.100 0.090 0.000 1.058 76 R CB 1.131 31.452 30.300 0.035 0.000 1.078 76 R HN 0.145 nan 8.270 nan 0.000 0.509 77 F N 0.140 120.062 119.950 -0.046 0.000 2.371 77 F HA 0.144 4.678 4.527 0.012 0.000 0.329 77 F C 1.357 177.172 175.800 0.024 0.000 1.107 77 F CA -0.721 57.274 58.000 -0.009 0.000 1.137 77 F CB 1.038 40.020 39.000 -0.030 0.000 1.214 77 F HN 0.194 nan 8.300 nan 0.000 0.536 78 V N 0.506 120.561 119.914 0.236 0.000 2.436 78 V HA -0.084 4.043 4.120 0.012 0.000 0.240 78 V C 0.797 176.986 176.094 0.158 0.000 1.040 78 V CA 0.770 63.157 62.300 0.146 0.000 1.052 78 V CB -0.413 31.455 31.823 0.075 0.000 0.707 78 V HN 0.760 nan 8.190 nan 0.000 0.469 79 N N 1.726 120.580 118.700 0.257 0.000 2.868 79 N HA 0.259 5.006 4.740 0.012 0.000 0.252 79 N C -0.951 174.634 175.510 0.125 0.000 1.130 79 N CA 0.241 53.406 53.050 0.191 0.000 1.026 79 N CB 1.122 39.771 38.487 0.269 0.000 1.335 79 N HN 0.253 nan 8.380 nan 0.000 0.516 80 V N 0.695 120.654 119.914 0.074 0.000 3.007 80 V HA 0.225 4.352 4.120 0.012 0.000 0.311 80 V C 0.904 176.993 176.094 -0.009 0.000 1.120 80 V CA -0.782 61.524 62.300 0.011 0.000 0.980 80 V CB 2.541 34.367 31.823 0.006 0.000 1.033 80 V HN 0.327 nan 8.190 nan 0.000 0.429 81 E N 1.513 121.689 120.200 -0.040 0.000 2.004 81 E HA 0.011 4.368 4.350 0.012 0.000 0.192 81 E C 0.175 176.759 176.600 -0.027 0.000 0.987 81 E CA 0.998 57.378 56.400 -0.032 0.000 0.822 81 E CB 0.023 29.695 29.700 -0.046 0.000 0.779 81 E HN 0.729 nan 8.360 nan 0.000 0.458 82 N N 0.412 119.089 118.700 -0.038 0.000 2.530 82 N HA 0.391 5.138 4.740 0.012 0.000 0.283 82 N C -0.192 175.295 175.510 -0.038 0.000 1.238 82 N CA -0.299 52.731 53.050 -0.032 0.000 0.971 82 N CB 0.700 39.167 38.487 -0.033 0.000 1.195 82 N HN 0.028 nan 8.380 nan 0.000 0.583 83 A N 0.602 123.403 122.820 -0.032 0.000 2.425 83 A HA 0.128 4.455 4.320 0.012 0.000 0.242 83 A C 0.755 178.298 177.584 -0.068 0.000 1.077 83 A CA -0.350 51.664 52.037 -0.038 0.000 0.781 83 A CB 0.108 19.095 19.000 -0.021 0.000 1.020 83 A HN 0.664 nan 8.150 nan 0.000 0.494 84 R N 1.594 122.023 120.500 -0.117 0.000 2.594 84 R HA 0.178 4.525 4.340 0.012 0.000 0.272 84 R C -1.627 174.646 176.300 -0.046 0.000 1.074 84 R CA -0.364 55.655 56.100 -0.136 0.000 1.105 84 R CB 0.157 30.274 30.300 -0.304 0.000 1.008 84 R HN 0.526 nan 8.270 nan 0.000 0.472 85 D N 1.365 121.753 120.400 -0.021 0.000 2.365 85 D HA 0.354 5.001 4.640 0.012 0.000 0.237 85 D C -0.600 175.734 176.300 0.057 0.000 1.190 85 D CA 0.090 54.096 54.000 0.010 0.000 0.867 85 D CB 1.303 42.101 40.800 -0.003 0.000 1.050 85 D HN 0.627 nan 8.370 nan 0.000 0.491 86 A N 2.744 125.614 122.820 0.085 0.000 2.343 86 A HA 0.496 4.823 4.320 0.012 0.000 0.316 86 A C -0.824 176.828 177.584 0.113 0.000 1.104 86 A CA -0.891 51.233 52.037 0.145 0.000 0.768 86 A CB 1.227 20.346 19.000 0.198 0.000 1.213 86 A HN 0.212 nan 8.150 nan 0.000 0.456 87 D N 1.620 122.086 120.400 0.109 0.000 2.256 87 D HA 0.399 5.046 4.640 0.012 0.000 0.240 87 D C -0.232 176.109 176.300 0.068 0.000 1.062 87 D CA -0.110 53.937 54.000 0.078 0.000 0.832 87 D CB 1.874 42.710 40.800 0.059 0.000 1.135 87 D HN 0.186 nan 8.370 nan 0.000 0.484 88 V N 3.071 123.008 119.914 0.039 0.000 2.446 88 V HA -0.018 4.109 4.120 0.012 0.000 0.276 88 V C 1.522 177.570 176.094 -0.077 0.000 1.030 88 V CA -0.015 62.253 62.300 -0.053 0.000 1.033 88 V CB 1.324 33.139 31.823 -0.013 0.000 0.993 88 V HN 0.419 nan 8.190 nan 0.000 0.477 89 V N 3.603 123.432 119.914 -0.140 0.000 2.649 89 V HA 0.086 4.213 4.120 0.012 0.000 0.248 89 V C 0.491 176.509 176.094 -0.128 0.000 1.054 89 V CA 1.662 63.900 62.300 -0.102 0.000 1.073 89 V CB 0.196 31.959 31.823 -0.101 0.000 0.699 89 V HN 1.098 nan 8.190 nan 0.000 0.463 90 D N -2.233 118.051 120.400 -0.193 0.000 2.751 90 D HA 0.348 4.995 4.640 0.012 0.000 0.236 90 D C -1.462 174.759 176.300 -0.130 0.000 1.196 90 D CA -0.349 53.572 54.000 -0.133 0.000 0.741 90 D CB 1.111 41.839 40.800 -0.121 0.000 1.474 90 D HN 0.036 nan 8.370 nan 0.000 0.452 91 I N 1.218 121.770 120.570 -0.030 0.000 2.582 91 I HA 0.536 4.713 4.170 0.012 0.000 0.292 91 I C -0.555 175.589 176.117 0.045 0.000 1.066 91 I CA -0.578 60.743 61.300 0.034 0.000 1.053 91 I CB 2.368 40.452 38.000 0.140 0.000 1.241 91 I HN 0.188 nan 8.210 nan 0.000 0.421 92 S N 4.102 119.812 115.700 0.017 0.000 2.383 92 S HA 0.287 4.764 4.470 0.012 0.000 0.196 92 S C -0.503 174.091 174.600 -0.011 0.000 1.364 92 S CA -0.459 57.752 58.200 0.019 0.000 1.212 92 S CB 1.112 64.306 63.200 -0.009 0.000 1.171 92 S HN 0.277 nan 8.310 nan 0.000 0.456 93 V N 2.785 122.720 119.914 0.035 0.000 2.479 93 V HA 0.222 4.349 4.120 0.012 0.000 0.281 93 V C 1.063 177.105 176.094 -0.087 0.000 1.031 93 V CA 0.175 62.419 62.300 -0.092 0.000 1.038 93 V CB 1.232 32.989 31.823 -0.109 0.000 0.981 93 V HN 0.732 nan 8.190 nan 0.000 0.478 94 S N 5.998 121.638 115.700 -0.099 0.000 2.641 94 S HA 0.295 4.772 4.470 0.012 0.000 0.261 94 S C -1.426 173.181 174.600 0.012 0.000 1.257 94 S CA -0.937 57.271 58.200 0.013 0.000 0.983 94 S CB 1.044 64.240 63.200 -0.007 0.000 0.990 94 S HN 0.676 nan 8.310 nan 0.000 0.572 95 P HA 0.039 nan 4.420 nan 0.000 0.227 95 P C 0.536 177.918 177.300 0.137 0.000 1.161 95 P CA 0.471 63.809 63.100 0.396 0.000 0.788 95 P CB -0.047 31.880 31.700 0.378 0.000 0.822 96 D N -0.922 119.507 120.400 0.049 0.000 2.349 96 D HA 0.034 4.681 4.640 0.012 0.000 0.224 96 D C 1.182 177.458 176.300 -0.041 0.000 1.029 96 D CA 0.775 54.783 54.000 0.013 0.000 0.879 96 D CB -0.640 40.166 40.800 0.011 0.000 0.906 96 D HN 0.199 nan 8.370 nan 0.000 0.528 97 G N -0.115 108.620 108.800 -0.109 0.000 2.141 97 G HA2 -0.207 3.760 3.960 0.012 0.000 0.195 97 G HA3 -0.207 3.760 3.960 0.012 0.000 0.195 97 G C 0.020 174.813 174.900 -0.178 0.000 1.012 97 G CA 0.030 45.035 45.100 -0.159 0.000 0.696 97 G HN 0.390 nan 8.290 nan 0.000 0.508 98 T N 0.913 115.364 114.554 -0.171 0.000 2.743 98 T HA 0.528 4.885 4.350 0.012 0.000 0.293 98 T C 0.496 175.013 174.700 -0.305 0.000 0.945 98 T CA -0.111 61.866 62.100 -0.205 0.000 1.030 98 T CB 1.546 70.348 68.868 -0.110 0.000 0.912 98 T HN 0.562 nan 8.240 nan 0.000 0.483 99 V N 5.439 125.028 119.914 -0.542 0.000 2.435 99 V HA 0.421 4.548 4.120 0.012 0.000 0.290 99 V C -0.069 175.742 176.094 -0.471 0.000 1.030 99 V CA -0.968 60.945 62.300 -0.645 0.000 0.881 99 V CB 1.694 32.766 31.823 -1.251 0.000 0.983 99 V HN 0.677 nan 8.190 nan 0.000 0.445 100 Q N 3.770 123.426 119.800 -0.239 0.000 2.431 100 Q HA 0.354 4.701 4.340 0.012 0.000 0.249 100 Q C -1.183 174.806 176.000 -0.019 0.000 1.025 100 Q CA -0.282 55.459 55.803 -0.102 0.000 0.835 100 Q CB 1.935 30.631 28.738 -0.070 0.000 1.207 100 Q HN 0.814 nan 8.270 nan 0.000 0.490 101 Y N 3.168 123.428 120.300 -0.067 0.000 2.342 101 Y HA 0.519 5.076 4.550 0.012 0.000 0.334 101 Y C -1.313 174.594 175.900 0.011 0.000 1.067 101 Y CA -1.118 56.997 58.100 0.025 0.000 1.128 101 Y CB 0.989 39.558 38.460 0.182 0.000 1.200 101 Y HN 0.501 nan 8.280 nan 0.000 0.464 102 L N 7.089 127.957 121.223 -0.592 0.000 2.491 102 L HA 0.397 4.744 4.340 0.012 0.000 0.267 102 L C -1.247 175.279 176.870 -0.573 0.000 0.971 102 L CA -0.332 54.220 54.840 -0.479 0.000 0.857 102 L CB 1.473 43.279 42.059 -0.420 0.000 1.226 102 L HN 0.815 nan 8.230 nan 0.000 0.408 103 E N 3.639 123.652 120.200 -0.311 0.000 2.281 103 E HA 0.616 4.973 4.350 0.012 0.000 0.257 103 E C -0.848 175.929 176.600 0.295 0.000 0.971 103 E CA -1.141 55.239 56.400 -0.033 0.000 0.839 103 E CB 1.724 31.514 29.700 0.150 0.000 1.238 103 E HN 0.500 nan 8.360 nan 0.000 0.412 104 R N 1.588 122.290 120.500 0.337 0.000 2.513 104 R HA 0.217 4.564 4.340 0.012 0.000 0.283 104 R C -1.235 175.210 176.300 0.241 0.000 1.535 104 R CA -0.599 55.737 56.100 0.394 0.000 1.315 104 R CB 0.197 30.689 30.300 0.319 0.000 1.163 104 R HN 0.525 nan 8.270 nan 0.000 0.573 105 F N 0.953 120.968 119.950 0.109 0.000 2.375 105 F HA 0.646 5.180 4.527 0.012 0.000 0.313 105 F C -0.061 175.719 175.800 -0.034 0.000 1.176 105 F CA -1.105 56.901 58.000 0.009 0.000 1.142 105 F CB 1.270 40.242 39.000 -0.047 0.000 1.275 105 F HN 0.193 nan 8.300 nan 0.000 0.544 106 S N 1.394 116.984 115.700 -0.184 0.000 2.511 106 S HA 0.739 5.216 4.470 0.012 0.000 0.233 106 S C -1.246 173.269 174.600 -0.140 0.000 1.104 106 S CA -0.084 57.962 58.200 -0.257 0.000 1.129 106 S CB -0.114 63.014 63.200 -0.119 0.000 1.159 106 S HN 1.354 nan 8.310 nan 0.000 0.451 107 A N 3.539 126.251 122.820 -0.179 0.000 2.380 107 A HA 0.863 5.190 4.320 0.012 0.000 0.315 107 A C -0.306 177.119 177.584 -0.264 0.000 1.101 107 A CA -1.015 50.915 52.037 -0.179 0.000 0.771 107 A CB 1.394 20.259 19.000 -0.224 0.000 1.287 107 A HN 0.857 nan 8.150 nan 0.000 0.436 108 R N 1.697 122.052 120.500 -0.241 0.000 2.229 108 R HA 0.552 4.899 4.340 0.012 0.000 0.332 108 R C -1.535 174.580 176.300 -0.308 0.000 0.989 108 R CA -0.211 55.709 56.100 -0.300 0.000 0.842 108 R CB 0.657 30.839 30.300 -0.197 0.000 1.119 108 R HN 0.471 nan 8.270 nan 0.000 0.456 109 V N 5.741 125.336 119.914 -0.530 0.000 2.532 109 V HA 0.257 4.384 4.120 0.012 0.000 0.295 109 V C -0.335 175.613 176.094 -0.242 0.000 1.041 109 V CA -0.903 61.121 62.300 -0.460 0.000 0.926 109 V CB 1.529 32.811 31.823 -0.901 0.000 0.992 109 V HN 0.596 nan 8.190 nan 0.000 0.457 110 L N 4.863 126.062 121.223 -0.040 0.000 2.417 110 L HA 0.541 4.888 4.340 0.012 0.000 0.258 110 L C 0.052 177.003 176.870 0.134 0.000 1.088 110 L CA 0.399 55.269 54.840 0.049 0.000 0.975 110 L CB 0.497 42.580 42.059 0.039 0.000 1.341 110 L HN 0.682 nan 8.230 nan 0.000 0.431 111 S N 5.962 121.783 115.700 0.202 0.000 2.472 111 S HA 0.837 5.315 4.470 0.012 0.000 0.303 111 S C -2.643 172.039 174.600 0.136 0.000 1.099 111 S CA -1.250 57.075 58.200 0.208 0.000 1.077 111 S CB 1.316 64.702 63.200 0.310 0.000 1.031 111 S HN 0.520 nan 8.310 nan 0.000 0.487 112 P HA 0.513 nan 4.420 nan 0.000 0.278 112 P C -1.260 176.034 177.300 -0.011 0.000 1.266 112 P CA -0.636 62.498 63.100 0.056 0.000 0.807 112 P CB 0.740 32.471 31.700 0.051 0.000 1.094 113 L N -0.347 120.826 121.223 -0.084 0.000 2.376 113 L HA 0.479 4.826 4.340 0.012 0.000 0.258 113 L C -0.317 176.343 176.870 -0.351 0.000 1.013 113 L CA -0.668 54.001 54.840 -0.284 0.000 0.822 113 L CB 2.011 43.764 42.059 -0.511 0.000 1.388 113 L HN 0.236 nan 8.230 nan 0.000 0.413 114 D N -0.068 120.142 120.400 -0.316 0.000 2.477 114 D HA 0.349 4.996 4.640 0.012 0.000 0.239 114 D C 0.022 176.282 176.300 -0.067 0.000 1.102 114 D CA -0.263 53.645 54.000 -0.153 0.000 0.901 114 D CB 0.392 41.129 40.800 -0.106 0.000 1.026 114 D HN 0.330 nan 8.370 nan 0.000 0.515 115 F N 1.767 121.949 119.950 0.387 0.000 2.795 115 F HA 0.131 4.665 4.527 0.012 0.000 0.303 115 F C 2.213 178.277 175.800 0.440 0.000 1.186 115 F CA -0.371 57.872 58.000 0.405 0.000 1.415 115 F CB 0.025 39.201 39.000 0.293 0.000 1.106 115 F HN 0.270 nan 8.300 nan 0.000 0.558 116 R N 1.383 122.149 120.500 0.443 0.000 2.096 116 R HA -0.108 4.239 4.340 0.012 0.000 0.240 116 R C 1.443 177.932 176.300 0.315 0.000 1.139 116 R CA 1.623 57.952 56.100 0.382 0.000 0.952 116 R CB -0.228 30.147 30.300 0.126 0.000 0.854 116 R HN 0.179 nan 8.270 nan 0.000 0.436 117 R N -0.680 119.911 120.500 0.153 0.000 2.515 117 R HA 0.029 4.376 4.340 0.012 0.000 0.294 117 R C 0.524 176.988 176.300 0.273 0.000 1.021 117 R CA -0.034 56.054 56.100 -0.021 0.000 1.081 117 R CB -0.146 29.861 30.300 -0.489 0.000 1.263 117 R HN 0.188 nan 8.270 nan 0.000 0.557 118 Y N 3.199 123.661 120.300 0.270 0.000 1.837 118 Y HA -0.366 4.191 4.550 0.012 0.000 0.148 118 Y C -1.168 174.837 175.900 0.175 0.000 1.041 118 Y CA 2.727 61.013 58.100 0.310 0.000 0.733 118 Y CB -1.749 36.884 38.460 0.287 0.000 0.619 118 Y HN 0.074 nan 8.280 nan 0.000 0.645 119 P HA -0.080 nan 4.420 nan 0.000 0.223 119 P C 0.610 177.343 177.300 -0.946 0.000 1.151 119 P CA 1.929 64.429 63.100 -1.000 0.000 0.787 119 P CB -0.288 30.859 31.700 -0.922 0.000 0.788 120 F N -0.078 119.840 119.950 -0.054 0.000 2.850 120 F HA 0.180 4.714 4.527 0.011 0.000 0.306 120 F C 0.750 176.493 175.800 -0.094 0.000 1.162 120 F CA -1.104 56.837 58.000 -0.097 0.000 1.327 120 F CB -0.349 38.701 39.000 0.083 0.000 0.953 120 F HN -0.122 nan 8.300 nan 0.000 0.507 121 D N -0.247 120.165 120.400 0.020 0.000 2.264 121 D HA 0.235 4.882 4.640 0.012 0.000 0.249 121 D C -0.326 176.039 176.300 0.108 0.000 1.070 121 D CA -0.227 53.813 54.000 0.066 0.000 0.912 121 D CB 1.865 42.767 40.800 0.169 0.000 1.193 121 D HN -0.114 nan 8.370 nan 0.000 0.427 122 S N 0.972 116.732 115.700 0.101 0.000 2.473 122 S HA 0.293 4.770 4.470 0.012 0.000 0.307 122 S C -0.543 174.129 174.600 0.119 0.000 1.094 122 S CA -0.811 57.481 58.200 0.154 0.000 1.070 122 S CB 1.480 64.735 63.200 0.092 0.000 1.019 122 S HN 0.343 nan 8.310 nan 0.000 0.480 123 Q N 1.377 121.261 119.800 0.140 0.000 2.301 123 Q HA 0.520 4.867 4.340 0.012 0.000 0.267 123 Q C -0.235 175.731 176.000 -0.056 0.000 1.035 123 Q CA -0.506 55.292 55.803 -0.009 0.000 0.856 123 Q CB 1.901 30.553 28.738 -0.144 0.000 1.337 123 Q HN 0.634 nan 8.270 nan 0.000 0.450 124 T N 1.430 115.959 114.554 -0.043 0.000 2.847 124 T HA 0.610 4.967 4.350 0.012 0.000 0.291 124 T C -0.564 174.144 174.700 0.014 0.000 0.998 124 T CA -0.529 61.549 62.100 -0.037 0.000 0.967 124 T CB 0.004 68.882 68.868 0.016 0.000 0.954 124 T HN 0.375 nan 8.240 nan 0.000 0.441 125 L N 5.024 126.172 121.223 -0.125 0.000 2.399 125 L HA 0.622 4.969 4.340 0.012 0.000 0.265 125 L C 0.614 177.483 176.870 -0.001 0.000 1.089 125 L CA -1.128 53.675 54.840 -0.062 0.000 0.802 125 L CB 0.955 42.701 42.059 -0.521 0.000 1.180 125 L HN 0.614 nan 8.230 nan 0.000 0.454 126 H N 2.082 121.204 119.070 0.087 0.000 2.821 126 H HA 0.631 5.194 4.556 0.012 0.000 0.373 126 H C -0.972 174.332 175.328 -0.041 0.000 1.165 126 H CA -0.668 55.342 56.048 -0.063 0.000 1.154 126 H CB 3.037 32.639 29.762 -0.267 0.000 1.765 126 H HN 0.360 nan 8.280 nan 0.000 0.549 127 I N 1.680 122.191 120.570 -0.098 0.000 2.619 127 I HA 0.078 4.255 4.170 0.012 0.000 0.292 127 I C -0.648 175.314 176.117 -0.259 0.000 1.100 127 I CA -0.546 60.746 61.300 -0.012 0.000 1.043 127 I CB 2.160 40.297 38.000 0.228 0.000 1.239 127 I HN 0.553 nan 8.210 nan 0.000 0.420 128 Y N 3.690 124.031 120.300 0.068 0.000 2.594 128 Y HA 0.311 4.868 4.550 0.012 0.000 0.283 128 Y C 0.388 176.211 175.900 -0.127 0.000 1.140 128 Y CA -0.121 57.988 58.100 0.016 0.000 1.261 128 Y CB 0.289 38.779 38.460 0.049 0.000 1.358 128 Y HN 0.300 nan 8.280 nan 0.000 0.513 129 L N 1.491 122.582 121.223 -0.221 0.000 3.639 129 L HA -0.226 4.121 4.340 0.012 0.000 0.648 129 L C -0.212 176.623 176.870 -0.058 0.000 1.130 129 L CA 0.178 54.855 54.840 -0.272 0.000 1.057 129 L CB -2.057 39.833 42.059 -0.281 0.000 1.428 129 L HN 0.153 nan 8.230 nan 0.000 0.829 130 I N -1.597 118.953 120.570 -0.034 0.000 3.269 130 I HA 0.628 4.805 4.170 0.012 0.000 0.287 130 I C 0.618 176.714 176.117 -0.036 0.000 1.152 130 I CA -0.708 60.579 61.300 -0.022 0.000 1.263 130 I CB 1.167 39.139 38.000 -0.047 0.000 1.439 130 I HN 0.145 nan 8.210 nan 0.000 0.637 131 V N 2.502 122.403 119.914 -0.020 0.000 2.711 131 V HA 0.435 4.562 4.120 0.012 0.000 0.304 131 V C -0.718 175.367 176.094 -0.016 0.000 1.097 131 V CA -0.638 61.641 62.300 -0.035 0.000 0.906 131 V CB 1.879 33.676 31.823 -0.042 0.000 1.015 131 V HN 0.869 nan 8.190 nan 0.000 0.427 132 R N 4.678 125.163 120.500 -0.024 0.000 2.221 132 R HA 0.653 5.000 4.340 0.012 0.000 0.327 132 R C 0.123 176.426 176.300 0.004 0.000 1.033 132 R CA 0.143 56.236 56.100 -0.010 0.000 0.887 132 R CB 1.290 31.578 30.300 -0.019 0.000 1.057 132 R HN 0.828 nan 8.270 nan 0.000 0.455 133 S N 1.906 117.613 115.700 0.012 0.000 2.617 133 S HA 0.223 4.700 4.470 0.012 0.000 0.259 133 S C 0.465 175.075 174.600 0.015 0.000 1.301 133 S CA -0.694 57.516 58.200 0.017 0.000 0.984 133 S CB 1.446 64.653 63.200 0.011 0.000 0.954 133 S HN 0.510 nan 8.310 nan 0.000 0.572 134 V N 0.068 119.989 119.914 0.011 0.000 4.197 134 V HA 0.174 4.301 4.120 0.012 0.000 0.176 134 V C 0.694 176.779 176.094 -0.014 0.000 1.208 134 V CA 0.490 62.793 62.300 0.004 0.000 1.306 134 V CB -0.494 31.340 31.823 0.018 0.000 1.585 134 V HN 0.920 nan 8.190 nan 0.000 0.552 135 D N -0.569 119.810 120.400 -0.034 0.000 2.449 135 D HA 0.095 4.742 4.640 0.012 0.000 0.255 135 D C 0.344 176.608 176.300 -0.060 0.000 1.121 135 D CA 0.538 54.512 54.000 -0.044 0.000 0.830 135 D CB 0.261 41.032 40.800 -0.049 0.000 1.280 135 D HN 0.451 nan 8.370 nan 0.000 0.522 136 T N 0.557 115.063 114.554 -0.079 0.000 2.867 136 T HA 0.506 4.863 4.350 0.012 0.000 0.282 136 T C -0.030 174.642 174.700 -0.047 0.000 1.000 136 T CA -0.949 61.104 62.100 -0.078 0.000 1.042 136 T CB 1.823 70.614 68.868 -0.129 0.000 0.973 136 T HN -0.109 nan 8.240 nan 0.000 0.465 137 R N 2.414 122.896 120.500 -0.030 0.000 2.543 137 R HA 0.285 4.632 4.340 0.012 0.000 0.277 137 R C -0.404 175.892 176.300 -0.006 0.000 1.074 137 R CA -0.410 55.683 56.100 -0.012 0.000 1.076 137 R CB -0.264 30.031 30.300 -0.008 0.000 0.993 137 R HN 0.614 nan 8.270 nan 0.000 0.459 138 N N 1.952 120.658 118.700 0.009 0.000 2.424 138 N HA 0.386 5.133 4.740 0.012 0.000 0.271 138 N C -0.583 174.940 175.510 0.023 0.000 0.985 138 N CA -0.243 52.819 53.050 0.020 0.000 0.921 138 N CB 1.453 39.958 38.487 0.029 0.000 1.149 138 N HN 0.368 nan 8.380 nan 0.000 0.492 139 I N 2.431 123.017 120.570 0.027 0.000 2.378 139 I HA 0.318 4.495 4.170 0.012 0.000 0.291 139 I C 0.136 176.277 176.117 0.039 0.000 0.992 139 I CA -1.163 60.155 61.300 0.029 0.000 1.154 139 I CB 1.316 39.330 38.000 0.023 0.000 1.315 139 I HN 0.236 nan 8.210 nan 0.000 0.448 140 V N 5.092 125.029 119.914 0.039 0.000 3.083 140 V HA 0.658 4.785 4.120 0.012 0.000 0.306 140 V C -0.320 175.803 176.094 0.049 0.000 1.077 140 V CA -0.505 61.824 62.300 0.048 0.000 1.073 140 V CB 1.721 33.572 31.823 0.047 0.000 1.081 140 V HN 0.686 nan 8.190 nan 0.000 0.474 141 L N 0.701 121.961 121.223 0.061 0.000 2.724 141 L HA 0.726 5.073 4.340 0.012 0.000 0.258 141 L C -0.337 176.570 176.870 0.061 0.000 0.967 141 L CA -0.403 54.463 54.840 0.043 0.000 0.891 141 L CB 1.912 43.990 42.059 0.033 0.000 1.456 141 L HN 1.095 nan 8.230 nan 0.000 0.416 142 A N 1.884 124.719 122.820 0.026 0.000 2.331 142 A HA 0.680 5.008 4.320 0.012 0.000 0.283 142 A C -0.843 176.778 177.584 0.061 0.000 1.142 142 A CA -0.339 51.727 52.037 0.049 0.000 0.812 142 A CB 0.986 19.937 19.000 -0.081 0.000 1.074 142 A HN 0.354 nan 8.150 nan 0.000 0.497 143 V N 3.396 123.372 119.914 0.104 0.000 2.294 143 V HA 0.131 4.258 4.120 0.012 0.000 0.272 143 V C -0.263 175.891 176.094 0.099 0.000 1.027 143 V CA -0.275 62.078 62.300 0.089 0.000 0.823 143 V CB 0.775 32.654 31.823 0.094 0.000 1.030 143 V HN 0.964 nan 8.190 nan 0.000 0.457 144 D N 3.505 123.946 120.400 0.068 0.000 2.392 144 D HA -0.059 4.588 4.640 0.012 0.000 0.228 144 D C 1.570 177.926 176.300 0.094 0.000 1.003 144 D CA 0.645 54.686 54.000 0.069 0.000 0.917 144 D CB 0.122 40.941 40.800 0.031 0.000 0.890 144 D HN 0.513 nan 8.370 nan 0.000 0.532 145 L N -0.230 121.051 121.223 0.096 0.000 2.375 145 L HA 0.093 4.440 4.340 0.012 0.000 0.215 145 L C 1.187 178.140 176.870 0.138 0.000 1.108 145 L CA 0.762 55.663 54.840 0.101 0.000 0.830 145 L CB 0.190 42.292 42.059 0.071 0.000 0.959 145 L HN -0.136 nan 8.230 nan 0.000 0.457 146 E N -0.589 119.707 120.200 0.160 0.000 2.499 146 E HA 0.003 4.360 4.350 0.012 0.000 0.199 146 E C 1.327 178.111 176.600 0.306 0.000 1.016 146 E CA -0.054 56.473 56.400 0.212 0.000 0.933 146 E CB 0.440 30.238 29.700 0.163 0.000 1.050 146 E HN 0.035 nan 8.360 nan 0.000 0.462 147 K N 0.695 121.263 120.400 0.279 0.000 2.402 147 K HA 0.030 4.357 4.320 0.012 0.000 0.203 147 K C 1.040 177.800 176.600 0.266 0.000 1.077 147 K CA 0.527 56.998 56.287 0.307 0.000 1.051 147 K CB 0.711 33.349 32.500 0.229 0.000 0.907 147 K HN 0.145 nan 8.250 nan 0.000 0.554 148 V N 0.182 120.252 119.914 0.260 0.000 3.504 148 V HA 0.137 4.264 4.120 0.012 0.000 0.273 148 V C 0.964 177.232 176.094 0.290 0.000 1.228 148 V CA 0.358 62.802 62.300 0.239 0.000 1.189 148 V CB -1.824 30.139 31.823 0.233 0.000 0.881 148 V HN 0.196 nan 8.190 nan 0.000 0.529 149 G N 1.450 110.482 108.800 0.387 0.000 2.151 149 G HA2 0.250 4.217 3.960 0.012 0.000 0.269 149 G HA3 0.250 4.217 3.960 0.012 0.000 0.269 149 G C -0.021 174.847 174.900 -0.053 0.000 1.069 149 G CA 0.275 45.486 45.100 0.185 0.000 1.080 149 G HN 0.773 nan 8.290 nan 0.000 0.405 150 K N 2.501 122.495 120.400 -0.677 0.000 2.474 150 K HA -0.023 4.304 4.320 0.012 0.000 0.313 150 K C -0.985 175.306 176.600 -0.516 0.000 1.204 150 K CA -0.731 55.295 56.287 -0.434 0.000 1.122 150 K CB 0.348 32.796 32.500 -0.088 0.000 1.407 150 K HN 0.586 nan 8.250 nan 0.000 0.450 151 N N 2.266 120.679 118.700 -0.478 0.000 2.399 151 N HA 0.051 4.798 4.740 0.012 0.000 0.250 151 N C -0.310 175.166 175.510 -0.056 0.000 1.272 151 N CA -0.006 52.964 53.050 -0.134 0.000 0.928 151 N CB 0.721 39.198 38.487 -0.016 0.000 1.158 151 N HN 0.495 nan 8.380 nan 0.000 0.463 152 D N 0.580 120.984 120.400 0.007 0.000 2.344 152 D HA 0.061 4.708 4.640 0.012 0.000 0.242 152 D C -0.507 175.782 176.300 -0.018 0.000 1.159 152 D CA 0.545 54.546 54.000 0.001 0.000 0.859 152 D CB 0.099 40.911 40.800 0.019 0.000 0.925 152 D HN 0.453 nan 8.370 nan 0.000 0.510 153 D N -0.130 120.253 120.400 -0.028 0.000 2.562 153 D HA 0.022 4.669 4.640 0.012 0.000 0.246 153 D C 0.647 176.929 176.300 -0.030 0.000 1.347 153 D CA -0.074 53.897 54.000 -0.049 0.000 0.800 153 D CB 1.227 41.995 40.800 -0.053 0.000 1.111 153 D HN 0.000 nan 8.370 nan 0.000 0.508 154 V N -0.166 119.739 119.914 -0.016 0.000 2.720 154 V HA 0.060 4.187 4.120 0.012 0.000 0.307 154 V C 1.202 177.370 176.094 0.125 0.000 1.071 154 V CA -0.008 62.307 62.300 0.026 0.000 1.199 154 V CB 0.536 32.337 31.823 -0.036 0.000 0.900 154 V HN 0.034 nan 8.190 nan 0.000 0.494 155 F N 3.381 123.334 119.950 0.005 0.000 2.414 155 F HA 0.383 4.917 4.527 0.012 0.000 0.255 155 F C 1.017 176.854 175.800 0.062 0.000 1.032 155 F CA -0.187 57.831 58.000 0.031 0.000 1.049 155 F CB 0.322 39.344 39.000 0.037 0.000 1.140 155 F HN 0.569 nan 8.300 nan 0.000 0.643 156 L N 2.850 124.195 121.223 0.204 0.000 3.721 156 L HA -0.165 4.182 4.340 0.012 0.000 0.625 156 L C -0.153 176.739 176.870 0.037 0.000 1.186 156 L CA 0.726 55.587 54.840 0.035 0.000 0.961 156 L CB -2.097 39.990 42.059 0.046 0.000 1.418 156 L HN 0.545 nan 8.230 nan 0.000 0.838 157 T N 0.088 114.426 114.554 -0.360 0.000 2.923 157 T HA 0.407 4.764 4.350 0.012 0.000 0.304 157 T C 1.546 176.322 174.700 0.126 0.000 1.044 157 T CA 0.292 62.242 62.100 -0.250 0.000 1.141 157 T CB 0.829 69.468 68.868 -0.381 0.000 1.023 157 T HN 2.184 nan 8.240 nan 0.000 0.533 158 G N 1.607 110.450 108.800 0.072 0.000 2.153 158 G HA2 -0.202 3.765 3.960 0.012 0.000 0.252 158 G HA3 -0.202 3.765 3.960 0.012 0.000 0.252 158 G C -0.349 174.337 174.900 -0.358 0.000 0.994 158 G CA -0.024 45.014 45.100 -0.103 0.000 0.698 158 G HN 0.866 nan 8.290 nan 0.000 0.521 159 W N -0.007 121.299 121.300 0.011 0.000 3.129 159 W HA 0.562 5.229 4.660 0.012 0.000 0.333 159 W C -0.750 175.787 176.519 0.031 0.000 1.141 159 W CA -1.011 56.340 57.345 0.010 0.000 1.224 159 W CB 1.261 30.714 29.460 -0.011 0.000 1.393 159 W HN -0.057 nan 8.180 nan 0.000 0.499 160 D N 2.872 123.416 120.400 0.239 0.000 2.277 160 D HA 0.333 4.980 4.640 0.012 0.000 0.249 160 D C -0.150 176.255 176.300 0.175 0.000 1.134 160 D CA -0.093 54.008 54.000 0.169 0.000 0.863 160 D CB 1.480 42.348 40.800 0.113 0.000 1.143 160 D HN 0.210 nan 8.370 nan 0.000 0.458 161 I N 2.542 123.186 120.570 0.124 0.000 2.301 161 I HA 0.030 4.207 4.170 0.012 0.000 0.292 161 I C 1.361 177.516 176.117 0.064 0.000 1.046 161 I CA -0.284 61.064 61.300 0.079 0.000 1.282 161 I CB 1.265 39.294 38.000 0.048 0.000 1.409 161 I HN 0.238 nan 8.210 nan 0.000 0.484 162 E N 3.475 123.711 120.200 0.060 0.000 2.051 162 E HA -0.027 4.330 4.350 0.012 0.000 0.189 162 E C 0.014 176.642 176.600 0.047 0.000 0.979 162 E CA 0.791 57.222 56.400 0.052 0.000 0.803 162 E CB 0.347 30.076 29.700 0.049 0.000 0.761 162 E HN 0.707 nan 8.360 nan 0.000 0.451 163 S N -1.251 114.482 115.700 0.054 0.000 2.586 163 S HA 0.256 4.733 4.470 0.012 0.000 0.296 163 S C -1.261 173.417 174.600 0.129 0.000 1.120 163 S CA -0.928 57.314 58.200 0.070 0.000 0.927 163 S CB -0.437 62.784 63.200 0.034 0.000 1.114 163 S HN 0.139 nan 8.310 nan 0.000 0.453 164 F N 3.996 123.932 119.950 -0.023 0.000 2.404 164 F HA 0.713 5.247 4.527 0.012 0.000 0.354 164 F C 0.461 176.270 175.800 0.015 0.000 1.122 164 F CA 0.376 58.371 58.000 -0.008 0.000 1.080 164 F CB 1.383 40.383 39.000 0.000 0.000 1.131 164 F HN 1.058 nan 8.300 nan 0.000 0.471 165 T N 2.500 116.785 114.554 -0.448 0.000 2.681 165 T HA 0.883 5.240 4.350 0.012 0.000 0.296 165 T C -1.204 173.162 174.700 -0.557 0.000 1.157 165 T CA -0.845 61.006 62.100 -0.414 0.000 1.025 165 T CB 1.470 70.215 68.868 -0.205 0.000 1.441 165 T HN 0.854 nan 8.240 nan 0.000 0.504 166 A N 0.265 122.798 122.820 -0.479 0.000 2.539 166 A HA 0.719 5.046 4.320 0.012 0.000 0.296 166 A C -0.827 176.521 177.584 -0.392 0.000 1.073 166 A CA -0.827 50.830 52.037 -0.634 0.000 0.700 166 A CB 1.769 20.031 19.000 -1.231 0.000 1.296 166 A HN 1.050 nan 8.150 nan 0.000 0.405 167 V N 3.426 123.146 119.914 -0.323 0.000 2.387 167 V HA 0.145 4.272 4.120 0.012 0.000 0.260 167 V C 1.805 177.798 176.094 -0.167 0.000 1.054 167 V CA 0.459 62.652 62.300 -0.179 0.000 0.967 167 V CB 0.422 32.191 31.823 -0.089 0.000 1.036 167 V HN 1.170 nan 8.190 nan 0.000 0.481 168 V N 2.664 122.497 119.914 -0.134 0.000 2.392 168 V HA -0.076 4.051 4.120 0.012 0.000 0.249 168 V C 1.087 177.140 176.094 -0.067 0.000 1.059 168 V CA 1.114 63.351 62.300 -0.104 0.000 1.051 168 V CB -0.577 31.201 31.823 -0.075 0.000 0.658 168 V HN 0.688 nan 8.190 nan 0.000 0.455 169 K N 2.995 123.362 120.400 -0.054 0.000 2.310 169 K HA 0.408 4.735 4.320 0.012 0.000 0.290 169 K C -2.431 174.154 176.600 -0.026 0.000 1.077 169 K CA -2.081 54.184 56.287 -0.036 0.000 0.922 169 K CB 0.347 32.826 32.500 -0.035 0.000 1.057 169 K HN 0.412 nan 8.250 nan 0.000 0.479 170 P HA 0.049 nan 4.420 nan 0.000 0.272 170 P C -0.756 176.540 177.300 -0.007 0.000 1.223 170 P CA -0.433 62.674 63.100 0.011 0.000 0.784 170 P CB 0.678 32.392 31.700 0.023 0.000 0.923 171 A N 2.693 125.522 122.820 0.015 0.000 2.316 171 A HA 0.287 4.614 4.320 0.012 0.000 0.311 171 A C -0.081 177.455 177.584 -0.080 0.000 1.339 171 A CA -0.470 51.511 52.037 -0.092 0.000 0.960 171 A CB -0.882 18.055 19.000 -0.105 0.000 1.152 171 A HN 0.441 nan 8.150 nan 0.000 0.547 172 N N 2.377 120.998 118.700 -0.131 0.000 2.521 172 N HA 0.437 5.184 4.740 0.012 0.000 0.236 172 N C -0.802 174.635 175.510 -0.120 0.000 1.067 172 N CA 0.132 53.154 53.050 -0.046 0.000 0.939 172 N CB 0.037 38.508 38.487 -0.026 0.000 1.201 172 N HN 0.543 nan 8.380 nan 0.000 0.511 173 F N 0.914 120.848 119.950 -0.026 0.000 2.399 173 F HA 0.501 5.035 4.527 0.012 0.000 0.313 173 F C 1.147 176.933 175.800 -0.024 0.000 1.202 173 F CA -0.775 57.207 58.000 -0.029 0.000 1.192 173 F CB 0.645 39.623 39.000 -0.037 0.000 1.256 173 F HN 0.251 nan 8.300 nan 0.000 0.558 174 A N 2.499 125.433 122.820 0.191 0.000 2.304 174 A HA 0.681 5.008 4.320 0.012 0.000 0.314 174 A C -1.291 176.355 177.584 0.104 0.000 1.187 174 A CA -0.572 51.530 52.037 0.108 0.000 0.810 174 A CB 0.742 19.775 19.000 0.054 0.000 1.183 174 A HN 0.757 nan 8.150 nan 0.000 0.487 175 L N 2.149 123.408 121.223 0.060 0.000 2.356 175 L HA 0.402 4.749 4.340 0.012 0.000 0.277 175 L C 0.024 176.898 176.870 0.007 0.000 0.996 175 L CA -0.457 54.394 54.840 0.019 0.000 0.822 175 L CB 1.492 43.536 42.059 -0.025 0.000 1.256 175 L HN 1.029 nan 8.230 nan 0.000 0.413 176 E N 3.270 123.471 120.200 0.002 0.000 2.216 176 E HA -0.286 4.071 4.350 0.012 0.000 0.219 176 E C -0.691 175.910 176.600 0.001 0.000 1.317 176 E CA 0.936 57.335 56.400 -0.002 0.000 0.716 176 E CB -1.019 28.675 29.700 -0.010 0.000 1.135 176 E HN 0.702 nan 8.360 nan 0.000 0.359 177 D N -0.668 119.736 120.400 0.007 0.000 2.760 177 D HA -0.166 4.481 4.640 0.012 0.000 0.244 177 D C -0.208 176.095 176.300 0.005 0.000 1.096 177 D CA 1.049 55.053 54.000 0.006 0.000 0.716 177 D CB -0.452 40.349 40.800 0.002 0.000 1.075 177 D HN 0.394 nan 8.370 nan 0.000 0.434 178 R N -0.130 120.376 120.500 0.011 0.000 3.070 178 R HA 0.184 4.531 4.340 0.012 0.000 0.249 178 R C -0.660 175.653 176.300 0.022 0.000 1.124 178 R CA -0.863 55.243 56.100 0.010 0.000 1.111 178 R CB 0.885 31.188 30.300 0.005 0.000 1.268 178 R HN 0.056 nan 8.270 nan 0.000 0.466 179 L N -0.307 120.932 121.223 0.026 0.000 2.395 179 L HA 0.553 4.900 4.340 0.012 0.000 0.269 179 L C -0.100 176.801 176.870 0.052 0.000 1.133 179 L CA 0.207 55.075 54.840 0.046 0.000 0.812 179 L CB 0.503 42.583 42.059 0.035 0.000 1.125 179 L HN 0.500 nan 8.230 nan 0.000 0.452 180 E N 0.860 121.114 120.200 0.090 0.000 2.222 180 E HA 0.566 4.923 4.350 0.012 0.000 0.267 180 E C -1.025 175.653 176.600 0.130 0.000 0.963 180 E CA -0.878 55.571 56.400 0.082 0.000 0.837 180 E CB 1.904 31.629 29.700 0.041 0.000 1.183 180 E HN 0.704 nan 8.360 nan 0.000 0.403 181 S N 1.286 117.042 115.700 0.094 0.000 2.519 181 S HA 0.291 4.768 4.470 0.012 0.000 0.309 181 S C -1.042 173.624 174.600 0.110 0.000 1.100 181 S CA -0.733 57.528 58.200 0.101 0.000 1.059 181 S CB 0.633 63.866 63.200 0.056 0.000 1.008 181 S HN 0.399 nan 8.310 nan 0.000 0.478 182 K N 5.246 125.746 120.400 0.166 0.000 2.324 182 K HA 0.575 4.902 4.320 0.012 0.000 0.253 182 K C -1.531 175.168 176.600 0.165 0.000 0.932 182 K CA -0.700 55.687 56.287 0.167 0.000 0.799 182 K CB 1.080 33.717 32.500 0.229 0.000 1.154 182 K HN 0.635 nan 8.250 nan 0.000 0.425 183 L N 2.300 123.631 121.223 0.180 0.000 2.342 183 L HA 0.326 4.673 4.340 0.012 0.000 0.271 183 L C -0.881 176.129 176.870 0.232 0.000 1.008 183 L CA -0.872 54.055 54.840 0.146 0.000 0.818 183 L CB 2.011 44.135 42.059 0.108 0.000 1.296 183 L HN 0.693 nan 8.230 nan 0.000 0.427 184 D N 1.708 122.166 120.400 0.097 0.000 2.472 184 D HA 0.230 4.877 4.640 0.012 0.000 0.234 184 D C -1.153 175.050 176.300 -0.162 0.000 1.088 184 D CA -0.157 53.904 54.000 0.101 0.000 0.882 184 D CB 0.386 41.320 40.800 0.223 0.000 1.037 184 D HN 0.088 nan 8.370 nan 0.000 0.520 185 Y N 1.816 122.023 120.300 -0.156 0.000 2.313 185 Y HA 0.335 4.892 4.550 0.012 0.000 0.332 185 Y C 0.709 176.482 175.900 -0.211 0.000 1.071 185 Y CA -0.177 57.806 58.100 -0.195 0.000 1.169 185 Y CB 1.191 39.623 38.460 -0.046 0.000 1.192 185 Y HN 0.171 nan 8.280 nan 0.000 0.487 186 Q N 3.145 122.838 119.800 -0.179 0.000 2.333 186 Q HA 0.484 4.831 4.340 0.012 0.000 0.267 186 Q C -1.681 174.349 176.000 0.050 0.000 1.012 186 Q CA -1.140 54.526 55.803 -0.227 0.000 0.824 186 Q CB 2.499 31.049 28.738 -0.312 0.000 1.290 186 Q HN 0.448 nan 8.270 nan 0.000 0.449 187 L N 3.073 124.323 121.223 0.045 0.000 2.319 187 L HA 0.442 4.789 4.340 0.012 0.000 0.281 187 L C -1.107 175.716 176.870 -0.078 0.000 1.005 187 L CA -0.168 54.721 54.840 0.081 0.000 0.828 187 L CB 1.190 43.222 42.059 -0.045 0.000 1.227 187 L HN 0.499 nan 8.230 nan 0.000 0.415 188 R N 6.380 126.861 120.500 -0.032 0.000 2.346 188 R HA 0.682 5.029 4.340 0.012 0.000 0.311 188 R C -0.879 175.411 176.300 -0.016 0.000 0.983 188 R CA -0.587 55.491 56.100 -0.037 0.000 0.880 188 R CB 1.599 31.893 30.300 -0.011 0.000 1.100 188 R HN 0.792 nan 8.270 nan 0.000 0.453 189 I N -1.340 119.228 120.570 -0.004 0.000 2.619 189 I HA 0.448 4.626 4.170 0.012 0.000 0.292 189 I C -0.600 175.681 176.117 0.274 0.000 1.100 189 I CA -0.748 60.612 61.300 0.100 0.000 1.043 189 I CB 2.533 40.517 38.000 -0.026 0.000 1.239 189 I HN 0.203 nan 8.210 nan 0.000 0.420 190 S N 3.831 119.715 115.700 0.306 0.000 2.489 190 S HA 0.510 4.987 4.470 0.012 0.000 0.291 190 S C -0.177 174.568 174.600 0.242 0.000 1.151 190 S CA -0.622 57.736 58.200 0.263 0.000 1.082 190 S CB 1.467 64.758 63.200 0.152 0.000 1.019 190 S HN 0.725 nan 8.310 nan 0.000 0.492 191 R N 2.016 122.471 120.500 -0.074 0.000 2.594 191 R HA 0.112 4.459 4.340 0.012 0.000 0.272 191 R C -0.370 175.714 176.300 -0.361 0.000 1.074 191 R CA 0.129 55.784 56.100 -0.741 0.000 1.105 191 R CB 0.292 29.996 30.300 -0.993 0.000 1.008 191 R HN 0.571 nan 8.270 nan 0.000 0.472 192 Q N 3.907 123.411 119.800 -0.494 0.000 2.423 192 Q HA 0.068 4.415 4.340 0.012 0.000 0.235 192 Q C -0.492 175.216 176.000 -0.486 0.000 1.100 192 Q CA -0.260 55.351 55.803 -0.320 0.000 0.908 192 Q CB 0.499 29.085 28.738 -0.252 0.000 1.312 192 Q HN 0.748 nan 8.270 nan 0.000 0.497 193 Y N 0.189 120.215 120.300 -0.456 0.000 2.517 193 Y HA 0.013 4.570 4.550 0.012 0.000 0.281 193 Y C 1.389 177.073 175.900 -0.360 0.000 1.125 193 Y CA -0.386 57.301 58.100 -0.688 0.000 1.283 193 Y CB -0.347 37.762 38.460 -0.585 0.000 1.042 193 Y HN 0.559 nan 8.280 nan 0.000 0.547 194 F N 2.894 122.303 119.950 -0.902 0.000 2.039 194 F HA -0.395 4.139 4.527 0.012 0.000 0.296 194 F C 2.693 178.361 175.800 -0.220 0.000 1.119 194 F CA 3.115 60.793 58.000 -0.536 0.000 1.211 194 F CB -0.855 37.886 39.000 -0.433 0.000 0.956 194 F HN 0.202 nan 8.300 nan 0.000 0.496 195 S N -0.738 114.983 115.700 0.035 0.000 2.419 195 S HA -0.270 4.207 4.470 0.012 0.000 0.235 195 S C 1.816 176.449 174.600 0.055 0.000 1.019 195 S CA 1.266 59.494 58.200 0.046 0.000 0.982 195 S CB -1.356 61.982 63.200 0.230 0.000 0.789 195 S HN 0.539 nan 8.310 nan 0.000 0.490 196 Y N 1.460 121.631 120.300 -0.216 0.000 2.574 196 Y HA 0.255 4.812 4.550 0.012 0.000 0.294 196 Y C 1.939 177.720 175.900 -0.197 0.000 1.142 196 Y CA -0.875 57.108 58.100 -0.195 0.000 1.314 196 Y CB -0.847 37.458 38.460 -0.258 0.000 0.991 196 Y HN 0.350 nan 8.280 nan 0.000 0.555 197 I N 0.353 120.856 120.570 -0.112 0.000 2.188 197 I HA -0.135 4.042 4.170 0.012 0.000 0.237 197 I C -0.459 175.521 176.117 -0.228 0.000 1.073 197 I CA 0.678 61.875 61.300 -0.172 0.000 1.359 197 I CB -1.411 36.446 38.000 -0.238 0.000 1.083 197 I HN -0.008 nan 8.210 nan 0.000 0.412 198 P HA -0.057 nan 4.420 nan 0.000 0.225 198 P C 0.545 177.766 177.300 -0.132 0.000 1.148 198 P CA 1.452 64.434 63.100 -0.197 0.000 0.779 198 P CB -0.056 31.532 31.700 -0.187 0.000 0.780 199 N N -2.293 116.340 118.700 -0.112 0.000 2.348 199 N HA 0.109 4.856 4.740 0.012 0.000 0.183 199 N C 1.083 176.571 175.510 -0.036 0.000 1.094 199 N CA 0.338 53.365 53.050 -0.038 0.000 0.885 199 N CB 0.408 38.889 38.487 -0.009 0.000 1.065 199 N HN -0.012 nan 8.380 nan 0.000 0.472 200 I N -0.155 120.333 120.570 -0.138 0.000 3.623 200 I HA 0.133 4.310 4.170 0.012 0.000 0.253 200 I C 1.622 177.517 176.117 -0.370 0.000 1.144 200 I CA 0.240 61.408 61.300 -0.220 0.000 1.461 200 I CB -0.739 37.176 38.000 -0.143 0.000 1.575 200 I HN -0.101 nan 8.210 nan 0.000 0.445 201 I N 1.843 122.273 120.570 -0.233 0.000 2.099 201 I HA -0.266 3.912 4.170 0.012 0.000 0.239 201 I C 2.761 178.649 176.117 -0.382 0.000 1.066 201 I CA 1.757 62.924 61.300 -0.222 0.000 1.324 201 I CB -1.188 36.770 38.000 -0.070 0.000 1.037 201 I HN 0.180 nan 8.210 nan 0.000 0.401 202 L N 0.567 121.533 121.223 -0.429 0.000 1.970 202 L HA -0.169 4.178 4.340 0.012 0.000 0.212 202 L C 0.022 176.311 176.870 -0.968 0.000 1.071 202 L CA 1.857 56.258 54.840 -0.731 0.000 0.751 202 L CB -2.380 39.282 42.059 -0.663 0.000 0.889 202 L HN 0.153 nan 8.230 nan 0.000 0.432 203 P HA -0.242 nan 4.420 nan 0.000 0.217 203 P C 1.795 178.680 177.300 -0.692 0.000 1.151 203 P CA 1.744 64.514 63.100 -0.551 0.000 0.849 203 P CB -0.034 31.419 31.700 -0.411 0.000 0.787 204 M N -1.478 117.603 119.600 -0.865 0.000 2.099 204 M HA -0.123 4.364 4.480 0.012 0.000 0.262 204 M C 1.870 177.864 176.300 -0.511 0.000 1.067 204 M CA 1.748 56.625 55.300 -0.706 0.000 1.124 204 M CB -0.534 31.717 32.600 -0.582 0.000 1.353 204 M HN -0.144 nan 8.290 nan 0.000 0.410 205 L N -0.622 120.228 121.223 -0.622 0.000 2.017 205 L HA -0.214 4.133 4.340 0.012 0.000 0.208 205 L C 2.295 178.494 176.870 -1.119 0.000 1.073 205 L CA 1.561 55.886 54.840 -0.859 0.000 0.745 205 L CB -0.874 40.741 42.059 -0.740 0.000 0.894 205 L HN 0.324 nan 8.230 nan 0.000 0.432 206 F N 0.767 120.274 119.950 -0.740 0.000 2.043 206 F HA -0.345 4.189 4.527 0.012 0.000 0.297 206 F C 2.586 178.123 175.800 -0.440 0.000 1.118 206 F CA 1.473 59.164 58.000 -0.514 0.000 1.202 206 F CB -0.595 38.256 39.000 -0.249 0.000 0.965 206 F HN 0.122 nan 8.300 nan 0.000 0.482 207 I N -0.761 119.736 120.570 -0.121 0.000 2.399 207 I HA -0.259 3.918 4.170 0.012 0.000 0.254 207 I C 2.173 178.160 176.117 -0.217 0.000 1.146 207 I CA 1.292 62.541 61.300 -0.085 0.000 1.412 207 I CB -0.590 37.429 38.000 0.032 0.000 1.076 207 I HN 0.181 nan 8.210 nan 0.000 0.432 208 L N 0.283 121.216 121.223 -0.483 0.000 2.072 208 L HA -0.016 4.331 4.340 0.012 0.000 0.205 208 L C 2.174 178.417 176.870 -1.045 0.000 1.079 208 L CA 1.718 56.062 54.840 -0.827 0.000 0.752 208 L CB -0.600 40.870 42.059 -0.981 0.000 0.906 208 L HN 0.101 nan 8.230 nan 0.000 0.436 209 F N 0.245 119.703 119.950 -0.820 0.000 2.060 209 F HA -0.116 4.418 4.527 0.011 0.000 0.295 209 F C 2.496 178.007 175.800 -0.481 0.000 1.120 209 F CA 1.074 58.626 58.000 -0.746 0.000 1.205 209 F CB -1.406 37.472 39.000 -0.204 0.000 0.986 209 F HN -0.016 nan 8.300 nan 0.000 0.470 210 I N 0.271 120.794 120.570 -0.079 0.000 2.182 210 I HA -0.435 3.742 4.170 0.012 0.000 0.248 210 I C 2.701 178.749 176.117 -0.114 0.000 1.073 210 I CA 1.894 63.152 61.300 -0.070 0.000 1.335 210 I CB -1.017 36.948 38.000 -0.059 0.000 1.031 210 I HN 0.273 nan 8.210 nan 0.000 0.420 211 S N 1.803 117.349 115.700 -0.256 0.000 2.372 211 S HA -0.229 4.248 4.470 0.012 0.000 0.227 211 S C 1.379 175.882 174.600 -0.162 0.000 1.044 211 S CA 2.004 60.051 58.200 -0.256 0.000 1.050 211 S CB -0.554 62.302 63.200 -0.573 0.000 0.901 211 S HN 0.683 nan 8.310 nan 0.000 0.447 212 W N 2.097 123.262 121.300 -0.225 0.000 2.926 212 W HA 0.502 5.168 4.660 0.010 0.000 0.419 212 W C 1.208 177.612 176.519 -0.191 0.000 0.993 212 W CA -0.126 56.921 57.345 -0.497 0.000 2.025 212 W CB -1.559 27.587 29.460 -0.522 0.000 1.152 212 W HN 0.265 nan 8.180 nan 0.000 0.659 213 T N -2.348 112.367 114.554 0.268 0.000 3.025 213 T HA 0.008 4.365 4.350 0.012 0.000 0.270 213 T C 1.806 176.691 174.700 0.308 0.000 1.126 213 T CA 1.270 63.555 62.100 0.308 0.000 1.105 213 T CB -0.366 68.561 68.868 0.100 0.000 0.884 213 T HN 0.244 nan 8.240 nan 0.000 0.522 214 A N 0.438 123.299 122.820 0.068 0.000 2.259 214 A HA 0.233 4.561 4.320 0.012 0.000 0.212 214 A C 1.640 179.324 177.584 0.166 0.000 1.178 214 A CA 0.387 52.452 52.037 0.046 0.000 0.734 214 A CB -1.216 17.750 19.000 -0.058 0.000 0.774 214 A HN 0.713 nan 8.150 nan 0.000 0.481 215 F N -2.922 117.160 119.950 0.219 0.000 2.765 215 F HA 0.054 4.587 4.527 0.011 0.000 0.302 215 F C 1.273 176.890 175.800 -0.305 0.000 1.111 215 F CA -0.451 57.466 58.000 -0.137 0.000 1.359 215 F CB 0.258 39.006 39.000 -0.419 0.000 1.097 215 F HN 0.444 nan 8.300 nan 0.000 0.577 216 W N -0.237 121.159 121.300 0.160 0.000 2.499 216 W HA 0.262 4.927 4.660 0.009 0.000 0.362 216 W C 0.528 177.089 176.519 0.070 0.000 0.945 216 W CA -0.027 57.372 57.345 0.091 0.000 1.721 216 W CB 0.370 29.872 29.460 0.070 0.000 1.156 216 W HN -0.250 nan 8.180 nan 0.000 0.547 217 S N -0.154 115.698 115.700 0.254 0.000 2.704 217 S HA 0.519 4.996 4.470 0.012 0.000 0.305 217 S C 0.385 175.068 174.600 0.139 0.000 1.107 217 S CA 0.094 58.397 58.200 0.172 0.000 0.993 217 S CB 2.321 65.608 63.200 0.146 0.000 1.110 217 S HN -0.068 nan 8.310 nan 0.000 0.534 218 T N 0.519 115.147 114.554 0.123 0.000 3.130 218 T HA 0.245 4.602 4.350 0.012 0.000 0.288 218 T C -0.229 174.563 174.700 0.153 0.000 0.936 218 T CA 0.285 62.458 62.100 0.122 0.000 0.897 218 T CB -0.397 68.523 68.868 0.087 0.000 1.178 218 T HN 0.674 nan 8.240 nan 0.000 0.543 219 S N 1.633 117.416 115.700 0.137 0.000 2.409 219 S HA 0.309 4.786 4.470 0.012 0.000 0.308 219 S C 0.784 175.478 174.600 0.157 0.000 1.080 219 S CA -0.743 57.544 58.200 0.145 0.000 1.081 219 S CB 0.401 63.660 63.200 0.097 0.000 1.009 219 S HN 0.341 nan 8.310 nan 0.000 0.502 220 Y N 3.386 123.721 120.300 0.058 0.000 2.096 220 Y HA -0.312 4.243 4.550 0.008 0.000 0.278 220 Y C 2.067 177.945 175.900 -0.037 0.000 1.192 220 Y CA 2.563 60.642 58.100 -0.034 0.000 1.143 220 Y CB -0.354 37.940 38.460 -0.277 0.000 0.963 220 Y HN 0.746 nan 8.280 nan 0.000 0.505 221 D N -0.320 120.093 120.400 0.023 0.000 2.149 221 D HA -0.165 4.482 4.640 0.012 0.000 0.198 221 D C 1.858 178.120 176.300 -0.064 0.000 0.990 221 D CA 1.474 55.449 54.000 -0.042 0.000 0.839 221 D CB -0.284 40.535 40.800 0.031 0.000 0.948 221 D HN 0.455 nan 8.370 nan 0.000 0.460 222 A N -0.498 122.310 122.820 -0.020 0.000 2.238 222 A HA 0.078 4.405 4.320 0.012 0.000 0.210 222 A C 1.752 179.321 177.584 -0.024 0.000 1.179 222 A CA 0.074 52.103 52.037 -0.012 0.000 0.827 222 A CB 0.037 19.048 19.000 0.019 0.000 0.856 222 A HN 0.083 nan 8.150 nan 0.000 0.488 223 N N -0.159 118.509 118.700 -0.053 0.000 2.409 223 N HA -0.048 4.699 4.740 0.012 0.000 0.174 223 N C 1.864 177.301 175.510 -0.122 0.000 1.037 223 N CA 1.515 54.533 53.050 -0.054 0.000 0.898 223 N CB 0.169 38.656 38.487 0.001 0.000 1.010 223 N HN 0.447 nan 8.380 nan 0.000 0.445 224 V N -1.206 118.565 119.914 -0.238 0.000 2.302 224 V HA -0.051 4.077 4.120 0.012 0.000 0.243 224 V C 1.958 177.989 176.094 -0.105 0.000 1.036 224 V CA 1.701 63.870 62.300 -0.218 0.000 1.020 224 V CB -1.408 30.203 31.823 -0.353 0.000 0.657 224 V HN 0.042 nan 8.190 nan 0.000 0.453 225 T N 1.651 116.150 114.554 -0.093 0.000 2.760 225 T HA -0.203 4.154 4.350 0.012 0.000 0.269 225 T C 1.699 176.383 174.700 -0.026 0.000 1.047 225 T CA 2.427 64.499 62.100 -0.046 0.000 1.139 225 T CB -0.503 68.345 68.868 -0.034 0.000 0.855 225 T HN 0.463 nan 8.240 nan 0.000 0.471 226 L N 1.051 122.257 121.223 -0.028 0.000 1.995 226 L HA 0.115 4.462 4.340 0.012 0.000 0.206 226 L C 2.529 179.402 176.870 0.005 0.000 1.098 226 L CA 1.415 56.249 54.840 -0.011 0.000 0.762 226 L CB -1.115 40.938 42.059 -0.010 0.000 0.900 226 L HN 0.058 nan 8.230 nan 0.000 0.441 227 V N -0.602 119.312 119.914 0.001 0.000 2.324 227 V HA -0.298 3.829 4.120 0.012 0.000 0.250 227 V C 2.618 178.781 176.094 0.114 0.000 1.060 227 V CA 1.754 64.082 62.300 0.046 0.000 1.042 227 V CB -0.695 31.150 31.823 0.037 0.000 0.650 227 V HN 0.411 nan 8.190 nan 0.000 0.450 228 V N -0.559 119.388 119.914 0.056 0.000 2.307 228 V HA -0.224 3.903 4.120 0.012 0.000 0.245 228 V C 2.599 178.719 176.094 0.044 0.000 1.045 228 V CA 2.320 64.654 62.300 0.056 0.000 1.024 228 V CB -0.250 31.582 31.823 0.016 0.000 0.651 228 V HN 0.585 nan 8.190 nan 0.000 0.449 229 S N 0.216 115.933 115.700 0.027 0.000 2.365 229 S HA -0.261 4.217 4.470 0.012 0.000 0.225 229 S C 2.115 176.737 174.600 0.037 0.000 1.039 229 S CA 2.235 60.447 58.200 0.020 0.000 1.033 229 S CB -0.572 62.634 63.200 0.010 0.000 0.887 229 S HN 0.900 nan 8.310 nan 0.000 0.447 230 T N 1.197 115.799 114.554 0.081 0.000 2.746 230 T HA -0.064 4.293 4.350 0.012 0.000 0.267 230 T C 1.758 176.510 174.700 0.087 0.000 1.039 230 T CA 1.207 63.391 62.100 0.139 0.000 1.142 230 T CB -0.663 68.325 68.868 0.201 0.000 0.866 230 T HN 0.223 nan 8.240 nan 0.000 0.444 231 L N 1.339 122.570 121.223 0.015 0.000 1.990 231 L HA 0.014 4.361 4.340 0.012 0.000 0.213 231 L C 2.397 179.115 176.870 -0.252 0.000 1.072 231 L CA 1.377 55.941 54.840 -0.461 0.000 0.755 231 L CB -0.987 40.956 42.059 -0.194 0.000 0.889 231 L HN 0.328 nan 8.230 nan 0.000 0.432 232 I N -0.221 120.296 120.570 -0.089 0.000 2.091 232 I HA -0.432 3.746 4.170 0.012 0.000 0.240 232 I C 2.580 178.664 176.117 -0.055 0.000 1.046 232 I CA 1.771 63.041 61.300 -0.051 0.000 1.306 232 I CB -0.697 37.288 38.000 -0.025 0.000 1.018 232 I HN 0.457 nan 8.210 nan 0.000 0.404 233 A N -0.593 122.212 122.820 -0.026 0.000 1.978 233 A HA -0.306 4.021 4.320 0.012 0.000 0.220 233 A C 2.277 179.910 177.584 0.082 0.000 1.170 233 A CA 1.896 53.942 52.037 0.014 0.000 0.636 233 A CB -1.117 17.935 19.000 0.086 0.000 0.810 233 A HN 0.606 nan 8.150 nan 0.000 0.448 234 H N -0.040 118.966 119.070 -0.107 0.000 2.389 234 H HA -0.049 4.514 4.556 0.012 0.000 0.299 234 H C 1.875 177.130 175.328 -0.121 0.000 1.081 234 H CA 1.756 57.712 56.048 -0.152 0.000 1.345 234 H CB -0.059 29.366 29.762 -0.561 0.000 1.393 234 H HN 0.512 nan 8.280 nan 0.000 0.520 235 I N 0.762 121.263 120.570 -0.116 0.000 2.286 235 I HA -0.218 3.959 4.170 0.012 0.000 0.248 235 I C 2.978 179.029 176.117 -0.110 0.000 1.115 235 I CA 0.883 62.149 61.300 -0.058 0.000 1.392 235 I CB -0.457 37.555 38.000 0.020 0.000 1.065 235 I HN 0.223 nan 8.210 nan 0.000 0.418 236 A N 0.799 123.527 122.820 -0.154 0.000 1.978 236 A HA -0.190 4.137 4.320 0.012 0.000 0.220 236 A C 2.088 179.457 177.584 -0.358 0.000 1.170 236 A CA 1.604 53.483 52.037 -0.264 0.000 0.636 236 A CB -0.855 17.936 19.000 -0.350 0.000 0.810 236 A HN 0.364 nan 8.150 nan 0.000 0.448 237 F N -0.595 119.234 119.950 -0.202 0.000 2.219 237 F HA -0.036 4.497 4.527 0.011 0.000 0.294 237 F C 2.218 177.868 175.800 -0.251 0.000 1.086 237 F CA 1.201 59.062 58.000 -0.230 0.000 1.330 237 F CB -0.446 38.395 39.000 -0.264 0.000 1.047 237 F HN 0.301 nan 8.300 nan 0.000 0.495 238 N N 1.100 119.706 118.700 -0.157 0.000 2.036 238 N HA -0.227 4.520 4.740 0.012 0.000 0.195 238 N C 1.797 177.273 175.510 -0.057 0.000 1.037 238 N CA 1.899 54.882 53.050 -0.112 0.000 0.855 238 N CB -0.309 38.169 38.487 -0.016 0.000 1.033 238 N HN 0.188 nan 8.380 nan 0.000 0.423 239 I N -0.232 120.299 120.570 -0.067 0.000 2.179 239 I HA -0.242 3.935 4.170 0.012 0.000 0.242 239 I C 2.155 178.215 176.117 -0.094 0.000 1.088 239 I CA 0.601 61.856 61.300 -0.074 0.000 1.357 239 I CB -0.361 37.593 38.000 -0.077 0.000 1.051 239 I HN 0.287 nan 8.210 nan 0.000 0.409 240 L N 0.578 121.731 121.223 -0.117 0.000 2.034 240 L HA -0.251 4.096 4.340 0.012 0.000 0.217 240 L C 2.348 179.161 176.870 -0.096 0.000 1.077 240 L CA 1.981 56.751 54.840 -0.117 0.000 0.769 240 L CB -0.590 41.385 42.059 -0.140 0.000 0.890 240 L HN 0.008 nan 8.230 nan 0.000 0.435 241 V N -0.435 119.432 119.914 -0.079 0.000 2.323 241 V HA -0.239 3.888 4.120 0.012 0.000 0.244 241 V C 2.467 178.474 176.094 -0.146 0.000 1.041 241 V CA 1.749 63.994 62.300 -0.092 0.000 1.025 241 V CB -0.605 31.188 31.823 -0.051 0.000 0.656 241 V HN 0.624 nan 8.190 nan 0.000 0.451 242 E N -0.460 119.664 120.200 -0.127 0.000 2.510 242 E HA -0.182 4.175 4.350 0.012 0.000 0.202 242 E C 1.849 178.356 176.600 -0.154 0.000 1.072 242 E CA 1.265 57.577 56.400 -0.147 0.000 0.883 242 E CB 0.070 29.710 29.700 -0.099 0.000 0.818 242 E HN 0.618 nan 8.360 nan 0.000 0.548 243 T N 0.962 115.433 114.554 -0.138 0.000 2.755 243 T HA -0.037 4.320 4.350 0.012 0.000 0.251 243 T C 0.894 175.512 174.700 -0.137 0.000 1.044 243 T CA 0.710 62.737 62.100 -0.122 0.000 1.154 243 T CB -0.072 68.738 68.868 -0.096 0.000 0.866 243 T HN 0.212 nan 8.240 nan 0.000 0.416 244 N N 2.291 120.910 118.700 -0.136 0.000 2.926 244 N HA 0.205 4.952 4.740 0.012 0.000 0.284 244 N C -0.961 174.407 175.510 -0.238 0.000 1.303 244 N CA 0.227 53.206 53.050 -0.117 0.000 1.062 244 N CB -0.065 38.394 38.487 -0.047 0.000 1.389 244 N HN 0.162 nan 8.380 nan 0.000 0.538 245 L N 0.999 122.031 121.223 -0.318 0.000 2.795 245 L HA 0.295 4.642 4.340 0.012 0.000 0.260 245 L C -2.459 174.154 176.870 -0.428 0.000 0.935 245 L CA -1.628 52.879 54.840 -0.556 0.000 0.985 245 L CB 2.231 43.893 42.059 -0.662 0.000 1.433 245 L HN -0.019 nan 8.230 nan 0.000 0.447 246 P HA 0.137 nan 4.420 nan 0.000 0.271 246 P C -0.775 176.385 177.300 -0.233 0.000 1.233 246 P CA -0.420 62.539 63.100 -0.236 0.000 0.789 246 P CB 0.531 32.164 31.700 -0.112 0.000 0.951 247 K N 1.165 121.475 120.400 -0.151 0.000 2.121 247 K HA 0.114 4.441 4.320 0.012 0.000 0.235 247 K C 0.336 176.836 176.600 -0.166 0.000 1.200 247 K CA 0.152 56.347 56.287 -0.153 0.000 1.115 247 K CB -1.539 30.900 32.500 -0.103 0.000 1.474 247 K HN 0.513 nan 8.250 nan 0.000 0.295 248 T N 0.045 114.431 114.554 -0.280 0.000 2.923 248 T HA 0.027 4.384 4.350 0.012 0.000 0.304 248 T C -1.140 173.337 174.700 -0.371 0.000 1.044 248 T CA -0.926 60.874 62.100 -0.500 0.000 1.141 248 T CB 0.412 68.603 68.868 -1.127 0.000 1.023 248 T HN 0.264 nan 8.240 nan 0.000 0.533 249 P HA 0.164 nan 4.420 nan 0.000 0.253 249 P C -0.540 176.789 177.300 0.048 0.000 1.260 249 P CA -0.007 63.076 63.100 -0.028 0.000 0.800 249 P CB -0.375 31.374 31.700 0.081 0.000 1.162 250 Y N -3.007 117.322 120.300 0.049 0.000 2.669 250 Y HA 0.751 5.308 4.550 0.012 0.000 0.335 250 Y C -0.370 175.582 175.900 0.086 0.000 1.116 250 Y CA -2.361 55.776 58.100 0.063 0.000 1.081 250 Y CB 0.503 39.015 38.460 0.087 0.000 1.297 250 Y HN -0.328 nan 8.280 nan 0.000 0.484 251 M N 2.751 122.580 119.600 0.382 0.000 2.108 251 M HA 0.309 4.796 4.480 0.012 0.000 0.354 251 M C -0.236 176.378 176.300 0.525 0.000 1.229 251 M CA -0.165 55.321 55.300 0.309 0.000 1.081 251 M CB 0.857 33.614 32.600 0.262 0.000 1.606 251 M HN 0.822 nan 8.290 nan 0.000 0.467 252 T N 4.314 119.055 114.554 0.312 0.000 2.832 252 T HA 0.126 4.483 4.350 0.012 0.000 0.296 252 T C 0.842 175.614 174.700 0.120 0.000 0.968 252 T CA -0.112 62.176 62.100 0.314 0.000 1.107 252 T CB 0.210 69.172 68.868 0.157 0.000 0.916 252 T HN 0.694 nan 8.240 nan 0.000 0.517 253 Y N 4.199 124.303 120.300 -0.325 0.000 2.040 253 Y HA -0.205 4.352 4.550 0.012 0.000 0.275 253 Y C 2.647 178.411 175.900 -0.227 0.000 1.171 253 Y CA 2.746 60.243 58.100 -1.005 0.000 1.123 253 Y CB -1.003 36.977 38.460 -0.800 0.000 0.963 253 Y HN 0.748 nan 8.280 nan 0.000 0.493 254 T N -0.238 114.283 114.554 -0.056 0.000 2.778 254 T HA -0.172 4.185 4.350 0.012 0.000 0.269 254 T C 1.804 176.472 174.700 -0.054 0.000 1.050 254 T CA 1.595 63.663 62.100 -0.054 0.000 1.137 254 T CB -0.976 68.067 68.868 0.290 0.000 0.860 254 T HN 0.641 nan 8.240 nan 0.000 0.468 255 G N -0.157 108.646 108.800 0.005 0.000 2.572 255 G HA2 0.195 4.162 3.960 0.012 0.000 0.216 255 G HA3 0.195 4.162 3.960 0.012 0.000 0.216 255 G C 1.641 176.603 174.900 0.104 0.000 1.133 255 G CA 0.806 45.934 45.100 0.047 0.000 0.791 255 G HN 0.568 nan 8.290 nan 0.000 0.538 256 A N 1.762 124.614 122.820 0.054 0.000 1.832 256 A HA 0.025 4.352 4.320 0.012 0.000 0.214 256 A C 2.379 180.069 177.584 0.177 0.000 1.200 256 A CA 1.443 53.582 52.037 0.170 0.000 0.610 256 A CB -0.562 18.580 19.000 0.236 0.000 0.842 256 A HN 0.670 nan 8.150 nan 0.000 0.444 257 I N -2.051 118.489 120.570 -0.049 0.000 2.361 257 I HA -0.126 4.051 4.170 0.012 0.000 0.251 257 I C 2.134 178.325 176.117 0.124 0.000 1.133 257 I CA 1.800 63.086 61.300 -0.022 0.000 1.413 257 I CB -0.226 37.654 38.000 -0.200 0.000 1.073 257 I HN 0.308 nan 8.210 nan 0.000 0.424 258 I N -0.047 120.610 120.570 0.144 0.000 2.916 258 I HA -0.204 3.973 4.170 0.012 0.000 0.267 258 I C 1.942 178.343 176.117 0.473 0.000 1.263 258 I CA 1.106 62.555 61.300 0.249 0.000 1.471 258 I CB 0.025 38.110 38.000 0.142 0.000 1.089 258 I HN 0.443 nan 8.210 nan 0.000 0.468 259 F N -0.281 119.846 119.950 0.294 0.000 2.592 259 F HA 0.083 4.618 4.527 0.013 0.000 0.280 259 F C 2.037 178.055 175.800 0.363 0.000 1.083 259 F CA 0.323 58.564 58.000 0.400 0.000 1.365 259 F CB -0.127 39.005 39.000 0.220 0.000 1.100 259 F HN -0.111 nan 8.300 nan 0.000 0.633 260 M N 0.737 120.546 119.600 0.349 0.000 2.108 260 M HA -0.239 4.248 4.480 0.012 0.000 0.257 260 M C 1.904 178.370 176.300 0.277 0.000 1.071 260 M CA 1.930 57.389 55.300 0.265 0.000 1.093 260 M CB -0.450 32.296 32.600 0.243 0.000 1.345 260 M HN 0.241 nan 8.290 nan 0.000 0.403 261 I N 0.202 120.907 120.570 0.225 0.000 2.113 261 I HA -0.357 3.820 4.170 0.012 0.000 0.242 261 I C 2.277 178.488 176.117 0.157 0.000 1.064 261 I CA 1.966 63.349 61.300 0.139 0.000 1.320 261 I CB -1.898 36.040 38.000 -0.103 0.000 1.028 261 I HN 0.355 nan 8.210 nan 0.000 0.406 262 Y N 0.442 120.726 120.300 -0.026 0.000 2.181 262 Y HA -0.276 4.281 4.550 0.012 0.000 0.284 262 Y C 2.414 178.360 175.900 0.077 0.000 1.179 262 Y CA 1.186 59.256 58.100 -0.050 0.000 1.179 262 Y CB -0.530 37.810 38.460 -0.200 0.000 0.973 262 Y HN 0.114 nan 8.280 nan 0.000 0.519 263 L N -1.760 119.581 121.223 0.196 0.000 2.046 263 L HA -0.195 4.152 4.340 0.012 0.000 0.208 263 L C 2.009 178.987 176.870 0.180 0.000 1.077 263 L CA 1.562 56.505 54.840 0.173 0.000 0.747 263 L CB -1.541 40.568 42.059 0.083 0.000 0.896 263 L HN 0.137 nan 8.230 nan 0.000 0.432 264 F N -2.190 117.801 119.950 0.067 0.000 2.408 264 F HA -0.192 4.342 4.527 0.011 0.000 0.300 264 F C 2.145 177.914 175.800 -0.052 0.000 1.090 264 F CA 0.855 58.826 58.000 -0.048 0.000 1.427 264 F CB -0.706 38.325 39.000 0.051 0.000 1.070 264 F HN 0.066 nan 8.300 nan 0.000 0.549 265 Y N -2.638 117.757 120.300 0.157 0.000 2.397 265 Y HA -0.093 4.464 4.550 0.011 0.000 0.292 265 Y C 2.211 178.232 175.900 0.202 0.000 1.115 265 Y CA 0.642 58.810 58.100 0.113 0.000 1.208 265 Y CB -0.429 38.029 38.460 -0.002 0.000 1.046 265 Y HN 0.006 nan 8.280 nan 0.000 0.552 266 F N 0.146 120.212 119.950 0.193 0.000 2.053 266 F HA -0.169 4.365 4.527 0.013 0.000 0.292 266 F C 2.541 178.412 175.800 0.119 0.000 1.125 266 F CA 1.537 59.618 58.000 0.135 0.000 1.193 266 F CB -1.007 38.046 39.000 0.088 0.000 0.996 266 F HN -0.106 nan 8.300 nan 0.000 0.470 267 V N 0.056 120.009 119.914 0.066 0.000 2.392 267 V HA -0.169 3.958 4.120 0.012 0.000 0.249 267 V C 2.373 178.615 176.094 0.247 0.000 1.059 267 V CA 1.702 64.013 62.300 0.019 0.000 1.051 267 V CB -1.911 29.884 31.823 -0.046 0.000 0.658 267 V HN 0.397 nan 8.190 nan 0.000 0.455 268 A N 0.580 123.610 122.820 0.350 0.000 1.870 268 A HA -0.207 4.120 4.320 0.012 0.000 0.219 268 A C 2.471 180.258 177.584 0.339 0.000 1.224 268 A CA 3.155 55.556 52.037 0.606 0.000 0.650 268 A CB -1.372 17.869 19.000 0.401 0.000 0.836 268 A HN 0.561 nan 8.150 nan 0.000 0.454 269 V N 0.611 120.632 119.914 0.178 0.000 2.231 269 V HA -0.342 3.785 4.120 0.012 0.000 0.250 269 V C 2.479 178.611 176.094 0.063 0.000 1.058 269 V CA 2.193 64.548 62.300 0.092 0.000 1.022 269 V CB -0.753 31.092 31.823 0.037 0.000 0.640 269 V HN 0.566 nan 8.190 nan 0.000 0.445 270 I N -0.160 120.373 120.570 -0.062 0.000 2.093 270 I HA -0.324 3.853 4.170 0.012 0.000 0.239 270 I C 2.600 178.758 176.117 0.067 0.000 1.026 270 I CA 2.229 63.491 61.300 -0.064 0.000 1.295 270 I CB -1.510 36.411 38.000 -0.133 0.000 1.007 270 I HN 0.519 nan 8.210 nan 0.000 0.401 271 E N 1.303 121.586 120.200 0.139 0.000 2.035 271 E HA -0.233 4.124 4.350 0.012 0.000 0.204 271 E C 2.297 179.010 176.600 0.188 0.000 1.025 271 E CA 2.917 59.401 56.400 0.140 0.000 0.835 271 E CB -0.430 29.353 29.700 0.137 0.000 0.764 271 E HN 0.401 nan 8.360 nan 0.000 0.457 272 V N -0.373 119.697 119.914 0.260 0.000 2.317 272 V HA -0.254 3.873 4.120 0.012 0.000 0.251 272 V C 2.373 178.685 176.094 0.363 0.000 1.065 272 V CA 2.691 65.160 62.300 0.282 0.000 1.049 272 V CB -1.528 30.424 31.823 0.215 0.000 0.651 272 V HN 0.163 nan 8.190 nan 0.000 0.450 273 T N 0.182 114.936 114.554 0.333 0.000 2.746 273 T HA -0.107 4.250 4.350 0.012 0.000 0.267 273 T C 1.924 176.743 174.700 0.199 0.000 1.039 273 T CA 1.895 64.195 62.100 0.333 0.000 1.142 273 T CB -0.245 68.745 68.868 0.202 0.000 0.866 273 T HN 0.408 nan 8.240 nan 0.000 0.444 274 V N 1.694 121.698 119.914 0.151 0.000 2.302 274 V HA -0.097 4.030 4.120 0.012 0.000 0.243 274 V C 2.557 178.720 176.094 0.115 0.000 1.036 274 V CA 1.446 63.818 62.300 0.120 0.000 1.020 274 V CB -0.615 31.247 31.823 0.065 0.000 0.657 274 V HN 0.474 nan 8.190 nan 0.000 0.453 275 Q N -0.503 119.357 119.800 0.101 0.000 2.585 275 Q HA -0.286 4.061 4.340 0.012 0.000 0.219 275 Q C 1.732 177.799 176.000 0.112 0.000 0.984 275 Q CA 2.040 57.888 55.803 0.075 0.000 0.915 275 Q CB -0.174 28.606 28.738 0.071 0.000 0.967 275 Q HN 0.883 nan 8.270 nan 0.000 0.530 276 H N -1.543 117.545 119.070 0.030 0.000 2.430 276 H HA 0.018 4.579 4.556 0.008 0.000 0.297 276 H C 1.394 176.689 175.328 -0.055 0.000 1.016 276 H CA 0.650 56.664 56.048 -0.057 0.000 1.294 276 H CB -0.297 29.304 29.762 -0.269 0.000 1.465 276 H HN 0.255 nan 8.280 nan 0.000 0.547 277 Y N 0.659 120.907 120.300 -0.086 0.000 2.274 277 Y HA -0.172 4.385 4.550 0.012 0.000 0.290 277 Y C 1.852 177.672 175.900 -0.134 0.000 1.145 277 Y CA 1.395 59.423 58.100 -0.119 0.000 1.203 277 Y CB 0.040 38.472 38.460 -0.046 0.000 0.984 277 Y HN 0.202 nan 8.280 nan 0.000 0.533 278 L N 0.243 121.433 121.223 -0.055 0.000 1.988 278 L HA -0.233 4.114 4.340 0.012 0.000 0.207 278 L C 2.518 179.280 176.870 -0.179 0.000 1.071 278 L CA 1.775 56.544 54.840 -0.119 0.000 0.744 278 L CB -0.695 41.335 42.059 -0.048 0.000 0.893 278 L HN 0.114 nan 8.230 nan 0.000 0.433 279 K N 0.486 120.788 120.400 -0.163 0.000 2.286 279 K HA -0.165 4.162 4.320 0.012 0.000 0.203 279 K C 1.635 178.091 176.600 -0.240 0.000 1.045 279 K CA 1.749 57.934 56.287 -0.170 0.000 0.935 279 K CB 0.119 32.542 32.500 -0.128 0.000 0.737 279 K HN 0.399 nan 8.250 nan 0.000 0.460 280 V N -2.789 116.917 119.914 -0.346 0.000 3.431 280 V HA 0.136 4.263 4.120 0.012 0.000 0.253 280 V C 0.972 176.881 176.094 -0.308 0.000 1.184 280 V CA 0.266 62.364 62.300 -0.338 0.000 1.104 280 V CB 0.195 31.764 31.823 -0.424 0.000 0.799 280 V HN 0.093 nan 8.190 nan 0.000 0.462 281 E N 1.656 121.634 120.200 -0.369 0.000 2.322 281 E HA 0.160 4.517 4.350 0.012 0.000 0.195 281 E C 0.363 176.840 176.600 -0.205 0.000 1.198 281 E CA 0.308 56.507 56.400 -0.335 0.000 1.132 281 E CB -0.250 29.186 29.700 -0.440 0.000 1.213 281 E HN 0.620 nan 8.360 nan 0.000 0.450 282 S N 1.181 116.778 115.700 -0.172 0.000 3.317 282 S HA -0.241 4.236 4.470 0.012 0.000 0.358 282 S C 0.467 175.003 174.600 -0.106 0.000 0.945 282 S CA 0.865 58.992 58.200 -0.122 0.000 1.279 282 S CB -0.878 62.263 63.200 -0.098 0.000 0.905 282 S HN 0.535 nan 8.310 nan 0.000 0.507 283 Q N -0.916 118.817 119.800 -0.111 0.000 2.706 283 Q HA 0.198 4.545 4.340 0.012 0.000 0.335 283 Q C -2.376 173.575 176.000 -0.082 0.000 0.796 283 Q CA -1.355 54.394 55.803 -0.089 0.000 1.046 283 Q CB 0.739 29.424 28.738 -0.090 0.000 1.448 283 Q HN 0.235 nan 8.270 nan 0.000 0.385 284 P HA -0.065 nan 4.420 nan 0.000 0.226 284 P C 1.070 178.333 177.300 -0.062 0.000 1.153 284 P CA 1.148 64.207 63.100 -0.069 0.000 0.777 284 P CB 0.207 31.870 31.700 -0.061 0.000 0.794 285 A N 0.078 122.863 122.820 -0.059 0.000 1.929 285 A HA -0.313 4.014 4.320 0.012 0.000 0.221 285 A C 2.398 179.946 177.584 -0.061 0.000 1.211 285 A CA 2.470 54.474 52.037 -0.055 0.000 0.657 285 A CB -1.057 17.913 19.000 -0.050 0.000 0.827 285 A HN 0.071 nan 8.150 nan 0.000 0.462 286 R N -1.222 119.240 120.500 -0.062 0.000 2.064 286 R HA 0.285 4.632 4.340 0.012 0.000 0.221 286 R C 2.438 178.694 176.300 -0.073 0.000 1.136 286 R CA 1.476 57.537 56.100 -0.065 0.000 0.980 286 R CB -0.941 29.326 30.300 -0.055 0.000 0.876 286 R HN 0.403 nan 8.270 nan 0.000 0.437 287 A N 0.575 123.354 122.820 -0.068 0.000 1.869 287 A HA -0.206 4.121 4.320 0.012 0.000 0.218 287 A C 2.118 179.652 177.584 -0.084 0.000 1.203 287 A CA 2.253 54.251 52.037 -0.065 0.000 0.638 287 A CB -1.246 17.721 19.000 -0.055 0.000 0.831 287 A HN 0.442 nan 8.150 nan 0.000 0.450 288 A N -1.319 121.452 122.820 -0.082 0.000 2.259 288 A HA 0.287 4.614 4.320 0.012 0.000 0.208 288 A C 2.038 179.548 177.584 -0.123 0.000 1.201 288 A CA 1.379 53.357 52.037 -0.099 0.000 0.824 288 A CB -0.519 18.436 19.000 -0.075 0.000 0.838 288 A HN 0.562 nan 8.150 nan 0.000 0.485 289 S N -0.528 115.100 115.700 -0.119 0.000 2.412 289 S HA 0.042 4.519 4.470 0.012 0.000 0.223 289 S C 1.823 176.318 174.600 -0.176 0.000 1.048 289 S CA 0.628 58.749 58.200 -0.131 0.000 0.954 289 S CB -0.338 62.801 63.200 -0.102 0.000 0.840 289 S HN 0.484 nan 8.310 nan 0.000 0.503 290 I N 1.722 122.189 120.570 -0.170 0.000 2.045 290 I HA -0.204 3.973 4.170 0.012 0.000 0.233 290 I C 2.542 178.455 176.117 -0.340 0.000 1.048 290 I CA 1.842 63.008 61.300 -0.223 0.000 1.313 290 I CB -1.212 36.689 38.000 -0.165 0.000 1.043 290 I HN 0.349 nan 8.210 nan 0.000 0.393 291 T N 0.619 114.992 114.554 -0.302 0.000 2.684 291 T HA -0.294 4.063 4.350 0.012 0.000 0.267 291 T C 2.028 176.428 174.700 -0.500 0.000 1.032 291 T CA 1.369 63.239 62.100 -0.385 0.000 1.155 291 T CB -0.455 68.292 68.868 -0.201 0.000 0.857 291 T HN 0.201 nan 8.240 nan 0.000 0.457 292 R N 1.054 121.332 120.500 -0.371 0.000 2.103 292 R HA -0.024 4.323 4.340 0.012 0.000 0.242 292 R C 2.627 178.681 176.300 -0.409 0.000 1.142 292 R CA 1.911 57.796 56.100 -0.358 0.000 0.960 292 R CB -0.980 29.180 30.300 -0.232 0.000 0.858 292 R HN 0.550 nan 8.270 nan 0.000 0.439 293 A N -0.722 121.855 122.820 -0.406 0.000 1.911 293 A HA 0.014 4.341 4.320 0.012 0.000 0.212 293 A C 2.276 179.513 177.584 -0.579 0.000 1.189 293 A CA 0.974 52.776 52.037 -0.391 0.000 0.639 293 A CB -0.367 18.458 19.000 -0.291 0.000 0.839 293 A HN 0.278 nan 8.150 nan 0.000 0.449 294 S N 0.693 115.895 115.700 -0.829 0.000 2.393 294 S HA -0.286 4.191 4.470 0.012 0.000 0.234 294 S C 1.901 175.632 174.600 -1.449 0.000 1.064 294 S CA 2.038 59.362 58.200 -1.459 0.000 1.088 294 S CB -0.526 61.454 63.200 -2.033 0.000 0.939 294 S HN 0.794 nan 8.310 nan 0.000 0.448 295 R N 0.126 119.948 120.500 -1.130 0.000 2.357 295 R HA 0.126 4.473 4.340 0.012 0.000 0.202 295 R C 1.192 177.274 176.300 -0.365 0.000 1.047 295 R CA 0.698 56.344 56.100 -0.756 0.000 1.034 295 R CB -0.166 29.338 30.300 -1.326 0.000 0.875 295 R HN 0.336 nan 8.270 nan 0.000 0.473 296 I N 0.071 120.409 120.570 -0.388 0.000 3.673 296 I HA 0.174 4.351 4.170 0.012 0.000 0.281 296 I C 2.169 178.187 176.117 -0.164 0.000 1.182 296 I CA 0.664 61.845 61.300 -0.200 0.000 1.391 296 I CB -0.530 37.377 38.000 -0.156 0.000 1.383 296 I HN 0.196 nan 8.210 nan 0.000 0.456 297 A N 1.162 123.846 122.820 -0.227 0.000 1.865 297 A HA -0.204 4.123 4.320 0.012 0.000 0.217 297 A C 2.299 179.972 177.584 0.149 0.000 1.191 297 A CA 1.579 53.580 52.037 -0.060 0.000 0.623 297 A CB -1.158 17.782 19.000 -0.099 0.000 0.826 297 A HN 0.340 nan 8.150 nan 0.000 0.444 298 F N 0.166 119.987 119.950 -0.216 0.000 2.043 298 F HA -0.170 4.364 4.527 0.012 0.000 0.297 298 F C -0.084 175.687 175.800 -0.048 0.000 1.121 298 F CA 1.438 59.350 58.000 -0.148 0.000 1.199 298 F CB -1.481 37.278 39.000 -0.401 0.000 0.968 298 F HN 0.212 nan 8.300 nan 0.000 0.478 299 P HA -0.152 nan 4.420 nan 0.000 0.216 299 P C 1.715 179.170 177.300 0.259 0.000 1.153 299 P CA 1.275 64.424 63.100 0.081 0.000 0.858 299 P CB -0.069 31.610 31.700 -0.034 0.000 0.789 300 V N -0.154 119.866 119.914 0.178 0.000 2.216 300 V HA -0.220 3.908 4.120 0.012 0.000 0.242 300 V C 2.460 178.713 176.094 0.265 0.000 1.042 300 V CA 2.098 64.506 62.300 0.181 0.000 0.991 300 V CB -1.464 30.422 31.823 0.105 0.000 0.633 300 V HN -0.088 nan 8.190 nan 0.000 0.449 301 V N -0.320 119.771 119.914 0.294 0.000 2.511 301 V HA -0.335 3.793 4.120 0.012 0.000 0.257 301 V C 2.065 178.483 176.094 0.540 0.000 1.088 301 V CA 2.540 65.047 62.300 0.345 0.000 1.098 301 V CB -1.055 30.939 31.823 0.286 0.000 0.674 301 V HN 0.522 nan 8.190 nan 0.000 0.470 302 F N 0.702 120.953 119.950 0.502 0.000 2.009 302 F HA -0.113 4.422 4.527 0.013 0.000 0.293 302 F C 2.143 178.023 175.800 0.133 0.000 1.156 302 F CA 1.898 60.011 58.000 0.190 0.000 1.168 302 F CB -0.586 38.462 39.000 0.079 0.000 0.981 302 F HN 0.117 nan 8.300 nan 0.000 0.475 303 L N 0.192 121.605 121.223 0.318 0.000 2.197 303 L HA -0.208 4.139 4.340 0.012 0.000 0.215 303 L C 1.921 178.830 176.870 0.065 0.000 1.095 303 L CA 1.563 56.495 54.840 0.153 0.000 0.764 303 L CB -0.991 41.202 42.059 0.223 0.000 0.897 303 L HN 0.372 nan 8.230 nan 0.000 0.436 304 L N -0.514 120.774 121.223 0.109 0.000 2.007 304 L HA 0.021 4.368 4.340 0.012 0.000 0.205 304 L C 2.602 179.509 176.870 0.061 0.000 1.073 304 L CA 1.914 56.806 54.840 0.087 0.000 0.744 304 L CB -0.992 41.138 42.059 0.118 0.000 0.898 304 L HN 0.261 nan 8.230 nan 0.000 0.435 305 A N -0.698 122.169 122.820 0.079 0.000 1.940 305 A HA -0.283 4.044 4.320 0.012 0.000 0.219 305 A C 2.094 179.674 177.584 -0.006 0.000 1.176 305 A CA 2.318 54.398 52.037 0.072 0.000 0.631 305 A CB -1.002 18.091 19.000 0.156 0.000 0.814 305 A HN 0.613 nan 8.150 nan 0.000 0.446 306 N N -0.617 117.989 118.700 -0.156 0.000 2.188 306 N HA -0.045 4.702 4.740 0.012 0.000 0.184 306 N C 1.496 177.021 175.510 0.026 0.000 1.018 306 N CA 1.313 54.279 53.050 -0.139 0.000 0.858 306 N CB -0.290 38.004 38.487 -0.322 0.000 0.989 306 N HN 0.507 nan 8.380 nan 0.000 0.426 307 I N 0.479 121.068 120.570 0.031 0.000 2.179 307 I HA -0.252 3.925 4.170 0.012 0.000 0.242 307 I C 1.592 177.799 176.117 0.150 0.000 1.088 307 I CA 0.696 62.042 61.300 0.078 0.000 1.357 307 I CB -0.159 37.867 38.000 0.044 0.000 1.051 307 I HN 0.166 nan 8.210 nan 0.000 0.409 308 I N -0.211 120.433 120.570 0.124 0.000 2.118 308 I HA -0.300 3.877 4.170 0.012 0.000 0.241 308 I C 2.470 178.754 176.117 0.278 0.000 1.070 308 I CA 1.720 63.122 61.300 0.171 0.000 1.327 308 I CB -1.333 36.744 38.000 0.128 0.000 1.034 308 I HN 0.208 nan 8.210 nan 0.000 0.405 309 L N 0.935 122.311 121.223 0.256 0.000 1.961 309 L HA -0.114 4.233 4.340 0.012 0.000 0.209 309 L C 2.693 179.888 176.870 0.541 0.000 1.075 309 L CA 2.311 57.379 54.840 0.380 0.000 0.749 309 L CB -1.138 41.113 42.059 0.320 0.000 0.890 309 L HN 0.248 nan 8.230 nan 0.000 0.433 310 A N -0.784 122.308 122.820 0.454 0.000 1.909 310 A HA -0.383 3.944 4.320 0.012 0.000 0.221 310 A C 2.325 180.093 177.584 0.307 0.000 1.223 310 A CA 2.610 54.841 52.037 0.322 0.000 0.658 310 A CB -1.490 17.550 19.000 0.067 0.000 0.831 310 A HN 0.548 nan 8.150 nan 0.000 0.462 311 F N 0.022 120.070 119.950 0.163 0.000 2.046 311 F HA -0.179 4.355 4.527 0.012 0.000 0.297 311 F C 1.883 177.812 175.800 0.215 0.000 1.123 311 F CA 2.021 60.115 58.000 0.155 0.000 1.199 311 F CB -0.539 38.524 39.000 0.106 0.000 0.972 311 F HN 0.198 nan 8.300 nan 0.000 0.474 312 L N -0.384 121.003 121.223 0.272 0.000 2.151 312 L HA -0.274 4.073 4.340 0.012 0.000 0.215 312 L C 1.761 178.570 176.870 -0.102 0.000 1.084 312 L CA 1.928 56.793 54.840 0.042 0.000 0.764 312 L CB -1.103 41.004 42.059 0.080 0.000 0.891 312 L HN 0.273 nan 8.230 nan 0.000 0.435 313 F N -2.750 117.285 119.950 0.142 0.000 2.287 313 F HA -0.001 4.533 4.527 0.012 0.000 0.276 313 F C 1.977 177.807 175.800 0.049 0.000 1.047 313 F CA 0.944 59.038 58.000 0.156 0.000 1.194 313 F CB -0.522 38.686 39.000 0.347 0.000 1.118 313 F HN -0.117 nan 8.300 nan 0.000 0.556 314 F N 0.192 120.171 119.950 0.048 0.000 2.206 314 F HA 0.064 4.598 4.527 0.012 0.000 0.298 314 F C 2.535 178.259 175.800 -0.125 0.000 1.090 314 F CA 1.040 58.996 58.000 -0.074 0.000 1.323 314 F CB -1.561 37.334 39.000 -0.174 0.000 1.028 314 F HN -0.027 nan 8.300 nan 0.000 0.492 315 G N -1.627 107.147 108.800 -0.042 0.000 2.776 315 G HA2 -0.043 3.924 3.960 0.012 0.000 0.209 315 G HA3 -0.043 3.924 3.960 0.012 0.000 0.209 315 G C 0.121 174.791 174.900 -0.384 0.000 1.145 315 G CA 0.194 45.108 45.100 -0.311 0.000 0.791 315 G HN 0.277 nan 8.290 nan 0.000 0.530 316 F N 0.000 119.719 119.950 -0.386 0.000 2.286 316 F HA 0.000 4.534 4.527 0.012 0.000 0.279 316 F CA 0.000 57.834 58.000 -0.277 0.000 1.383 316 F CB 0.000 38.826 39.000 -0.290 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574