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 2r6c_1_D DATA FIRST_RESID 15 DATA SEQUENCE EAEQAVLGAV FLDPAALVPA SEILIPEDFY RAAHQKIFHA MLRVADRGEP DATA SEQUENCE VDLVTVTAEL AASEQLEEIG GVSYLSELAD AVPTAANVEY YARIVEEKSV DATA SEQUENCE LRRLIRTATS IAQDGYTRED EIDVLLDEAD RKIMEXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXIT GIPTGFTELD RMTSGFQRSD LIIVAARPSV DATA SEQUENCE GKTAFALNIA QNVATKTNEN VAIFSLEMSA QQLVMRMLCA EGNINAQNLR DATA SEQUENCE TGKLTPEDWG KLTMAMGSLS NAGIYIDDTP SIRVSDIRAK CRRLKQESGL DATA SEQUENCE GMIVIDYLQL IQXXXXXXXX XXXEVSEISR SLKALARELE VPVIALSQLX DATA SEQUENCE XXXXXXXXXR PMMSDIRESG SIEQDADIVA FLYXXXXXXX XXXXXXXXEI DATA SEQUENCE IIAKQRNGPV GTVQLAFIKE YNKFVNL 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.614 176.600 0.023 0.000 1.382 15 E CA 0.000 56.453 56.400 0.087 0.000 0.976 15 E CB 0.000 29.746 29.700 0.077 0.000 0.812 16 A N 1.678 124.521 122.820 0.039 0.000 1.969 16 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 16 A C 1.890 179.458 177.584 -0.028 0.000 1.169 16 A CA 1.593 53.613 52.037 -0.028 0.000 0.635 16 A CB -0.412 18.689 19.000 0.168 0.000 0.810 16 A HN 0.214 nan 8.150 nan 0.000 0.445 17 E N -0.342 119.925 120.200 0.112 0.000 2.058 17 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 17 E C 2.234 178.984 176.600 0.251 0.000 0.997 17 E CA 1.548 58.138 56.400 0.316 0.000 0.801 17 E CB -0.199 29.854 29.700 0.588 0.000 0.746 17 E HN 0.744 nan 8.360 nan 0.000 0.450 18 Q N -0.120 119.755 119.800 0.125 0.000 2.170 18 Q HA -0.126 4.213 4.340 -0.001 0.000 0.203 18 Q C 2.120 178.063 176.000 -0.094 0.000 0.976 18 Q CA 1.047 56.833 55.803 -0.028 0.000 0.858 18 Q CB -0.076 28.668 28.738 0.010 0.000 0.907 18 Q HN 0.218 nan 8.270 nan 0.000 0.433 19 A N 0.293 123.001 122.820 -0.187 0.000 1.877 19 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 19 A C 2.303 179.806 177.584 -0.134 0.000 1.186 19 A CA 1.369 53.209 52.037 -0.328 0.000 0.620 19 A CB -0.681 17.700 19.000 -1.032 0.000 0.822 19 A HN 0.197 nan 8.150 nan 0.000 0.443 20 V N 0.395 120.297 119.914 -0.021 0.000 2.223 20 V HA -0.279 3.841 4.120 -0.001 0.000 0.244 20 V C 2.577 178.729 176.094 0.098 0.000 1.045 20 V CA 2.003 64.382 62.300 0.132 0.000 1.000 20 V CB -1.069 30.915 31.823 0.269 0.000 0.635 20 V HN 0.574 nan 8.190 nan 0.000 0.445 21 L N 0.544 121.814 121.223 0.079 0.000 1.997 21 L HA -0.216 4.123 4.340 -0.001 0.000 0.216 21 L C 2.697 179.473 176.870 -0.157 0.000 1.074 21 L CA 2.096 56.876 54.840 -0.100 0.000 0.763 21 L CB -1.468 40.483 42.059 -0.179 0.000 0.890 21 L HN 0.522 nan 8.230 nan 0.000 0.434 22 G N -0.475 108.301 108.800 -0.040 0.000 2.491 22 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.218 22 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.218 22 G C 1.736 176.668 174.900 0.054 0.000 1.180 22 G CA 0.980 46.113 45.100 0.055 0.000 0.774 22 G HN 0.506 nan 8.290 nan 0.000 0.562 23 A N -0.161 122.670 122.820 0.019 0.000 1.972 23 A HA 0.097 4.416 4.320 -0.001 0.000 0.219 23 A C 2.600 180.190 177.584 0.010 0.000 1.169 23 A CA 1.785 53.845 52.037 0.039 0.000 0.635 23 A CB -0.513 18.529 19.000 0.071 0.000 0.810 23 A HN 0.282 nan 8.150 nan 0.000 0.446 24 V N -1.088 118.785 119.914 -0.069 0.000 2.261 24 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 24 V C 2.249 178.263 176.094 -0.135 0.000 1.047 24 V CA 2.111 64.317 62.300 -0.158 0.000 1.015 24 V CB -1.006 30.633 31.823 -0.307 0.000 0.642 24 V HN 0.571 nan 8.190 nan 0.000 0.446 25 F N -0.720 119.210 119.950 -0.033 0.000 2.250 25 F HA -0.156 4.370 4.527 -0.001 0.000 0.301 25 F C 2.108 177.891 175.800 -0.027 0.000 1.077 25 F CA 1.079 59.055 58.000 -0.040 0.000 1.348 25 F CB -0.593 38.375 39.000 -0.055 0.000 1.040 25 F HN 0.073 nan 8.300 nan 0.000 0.509 26 L N -0.854 120.455 121.223 0.144 0.000 2.084 26 L HA -0.131 4.208 4.340 -0.001 0.000 0.202 26 L C 2.170 179.072 176.870 0.054 0.000 1.074 26 L CA 1.487 56.378 54.840 0.085 0.000 0.757 26 L CB -0.333 41.766 42.059 0.066 0.000 0.918 26 L HN -0.012 nan 8.230 nan 0.000 0.444 27 D N -0.603 119.820 120.400 0.038 0.000 2.216 27 D HA -0.021 4.618 4.640 -0.001 0.000 0.208 27 D C -1.045 175.266 176.300 0.017 0.000 0.960 27 D CA 0.546 54.561 54.000 0.026 0.000 0.861 27 D CB -0.458 40.358 40.800 0.026 0.000 0.985 27 D HN 0.243 nan 8.370 nan 0.000 0.493 28 P HA 0.339 nan 4.420 nan 0.000 0.259 28 P C 0.181 177.471 177.300 -0.016 0.000 1.530 28 P CA 0.140 63.236 63.100 -0.007 0.000 1.022 28 P CB 0.486 32.178 31.700 -0.013 0.000 1.514 29 A N 0.559 123.377 122.820 -0.002 0.000 2.248 29 A HA 0.165 4.484 4.320 -0.001 0.000 0.210 29 A C 2.123 179.713 177.584 0.010 0.000 1.174 29 A CA 1.089 53.126 52.037 0.000 0.000 0.750 29 A CB -0.783 18.220 19.000 0.006 0.000 0.780 29 A HN 0.276 nan 8.150 nan 0.000 0.478 30 A N -0.273 122.555 122.820 0.014 0.000 2.019 30 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 30 A C 1.961 179.568 177.584 0.038 0.000 1.164 30 A CA 1.548 53.606 52.037 0.035 0.000 0.644 30 A CB -0.441 18.582 19.000 0.038 0.000 0.805 30 A HN 0.691 nan 8.150 nan 0.000 0.449 31 L N -0.035 121.184 121.223 -0.007 0.000 2.127 31 L HA -0.113 4.226 4.340 -0.001 0.000 0.211 31 L C 2.295 179.177 176.870 0.020 0.000 1.089 31 L CA 1.734 56.556 54.840 -0.031 0.000 0.757 31 L CB -0.555 41.428 42.059 -0.127 0.000 0.899 31 L HN 0.163 nan 8.230 nan 0.000 0.434 32 V N 0.546 120.472 119.914 0.020 0.000 2.261 32 V HA -0.166 3.954 4.120 -0.001 0.000 0.246 32 V C -0.038 176.095 176.094 0.065 0.000 1.047 32 V CA 2.221 64.540 62.300 0.033 0.000 1.015 32 V CB -1.832 30.004 31.823 0.021 0.000 0.642 32 V HN 0.367 nan 8.190 nan 0.000 0.446 33 P HA -0.081 nan 4.420 nan 0.000 0.217 33 P C 1.700 179.072 177.300 0.120 0.000 1.151 33 P CA 1.844 64.995 63.100 0.084 0.000 0.828 33 P CB -0.173 31.576 31.700 0.081 0.000 0.788 34 A N 0.582 123.500 122.820 0.163 0.000 1.892 34 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 34 A C 2.404 180.180 177.584 0.321 0.000 1.188 34 A CA 2.862 55.052 52.037 0.256 0.000 0.631 34 A CB -1.757 17.469 19.000 0.377 0.000 0.822 34 A HN 0.364 nan 8.150 nan 0.000 0.447 35 S N -0.300 115.590 115.700 0.317 0.000 2.453 35 S HA -0.096 4.373 4.470 -0.001 0.000 0.231 35 S C 1.456 176.162 174.600 0.176 0.000 1.005 35 S CA 1.145 59.533 58.200 0.313 0.000 0.949 35 S CB -0.421 62.883 63.200 0.175 0.000 0.774 35 S HN 0.681 nan 8.310 nan 0.000 0.510 36 E N 0.659 120.931 120.200 0.120 0.000 2.274 36 E HA 0.102 4.452 4.350 -0.001 0.000 0.194 36 E C 1.415 178.053 176.600 0.062 0.000 0.996 36 E CA 0.992 57.439 56.400 0.077 0.000 0.840 36 E CB -0.146 29.590 29.700 0.059 0.000 0.772 36 E HN 0.647 nan 8.360 nan 0.000 0.491 37 I N -0.112 120.497 120.570 0.066 0.000 4.312 37 I HA 0.102 4.271 4.170 -0.001 0.000 0.324 37 I C 0.319 176.423 176.117 -0.021 0.000 1.298 37 I CA 0.093 61.404 61.300 0.018 0.000 1.231 37 I CB 0.723 38.728 38.000 0.009 0.000 1.152 37 I HN -0.092 nan 8.210 nan 0.000 0.421 38 L N 2.097 123.319 121.223 -0.002 0.000 2.370 38 L HA 0.605 4.944 4.340 -0.001 0.000 0.266 38 L C -0.638 176.253 176.870 0.036 0.000 1.002 38 L CA -0.913 53.862 54.840 -0.107 0.000 0.818 38 L CB 2.510 44.330 42.059 -0.398 0.000 1.325 38 L HN -0.011 nan 8.230 nan 0.000 0.418 39 I N -1.699 118.883 120.570 0.019 0.000 2.910 39 I HA 0.523 4.692 4.170 -0.001 0.000 0.310 39 I C -2.133 174.077 176.117 0.156 0.000 1.043 39 I CA -2.317 59.077 61.300 0.157 0.000 1.053 39 I CB 1.692 39.768 38.000 0.126 0.000 1.242 39 I HN 0.273 nan 8.210 nan 0.000 0.452 40 P HA -0.164 nan 4.420 nan 0.000 0.216 40 P C 0.960 178.422 177.300 0.270 0.000 1.150 40 P CA 1.477 64.791 63.100 0.358 0.000 0.843 40 P CB 0.099 32.004 31.700 0.343 0.000 0.787 41 E N -0.755 119.541 120.200 0.160 0.000 2.333 41 E HA -0.157 4.192 4.350 -0.001 0.000 0.198 41 E C 1.476 178.123 176.600 0.078 0.000 1.007 41 E CA 0.903 57.365 56.400 0.103 0.000 0.845 41 E CB -0.848 28.890 29.700 0.063 0.000 0.766 41 E HN 0.331 nan 8.360 nan 0.000 0.507 42 D N -0.490 119.926 120.400 0.027 0.000 2.269 42 D HA -0.077 4.562 4.640 -0.001 0.000 0.208 42 D C -0.064 176.158 176.300 -0.130 0.000 0.963 42 D CA 0.479 54.416 54.000 -0.105 0.000 0.864 42 D CB -0.053 40.595 40.800 -0.252 0.000 0.936 42 D HN 0.155 nan 8.370 nan 0.000 0.505 43 F N 0.411 120.337 119.950 -0.040 0.000 2.443 43 F HA 0.012 4.538 4.527 -0.001 0.000 0.353 43 F C 1.474 177.307 175.800 0.056 0.000 1.101 43 F CA -0.601 57.407 58.000 0.014 0.000 1.226 43 F CB 0.606 39.627 39.000 0.035 0.000 1.140 43 F HN -0.166 nan 8.300 nan 0.000 0.557 44 Y N 2.962 123.315 120.300 0.089 0.000 2.206 44 Y HA 0.100 4.649 4.550 -0.001 0.000 0.292 44 Y C 1.212 177.103 175.900 -0.015 0.000 1.123 44 Y CA 0.991 59.099 58.100 0.014 0.000 1.142 44 Y CB -0.027 38.422 38.460 -0.018 0.000 1.006 44 Y HN 0.339 nan 8.280 nan 0.000 0.518 45 R N 0.314 120.691 120.500 -0.206 0.000 2.442 45 R HA 0.238 4.577 4.340 -0.001 0.000 0.291 45 R C 1.332 177.505 176.300 -0.211 0.000 1.069 45 R CA 0.297 56.169 56.100 -0.381 0.000 1.022 45 R CB 0.956 30.905 30.300 -0.585 0.000 0.976 45 R HN 0.437 nan 8.270 nan 0.000 0.443 46 A N 3.751 126.452 122.820 -0.199 0.000 1.883 46 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 46 A C 2.208 179.769 177.584 -0.039 0.000 1.186 46 A CA 1.949 53.927 52.037 -0.098 0.000 0.624 46 A CB -0.721 18.217 19.000 -0.103 0.000 0.822 46 A HN 0.897 nan 8.150 nan 0.000 0.444 47 A N -0.284 122.506 122.820 -0.050 0.000 1.909 47 A HA -0.329 3.990 4.320 -0.001 0.000 0.221 47 A C 1.963 179.659 177.584 0.188 0.000 1.223 47 A CA 2.137 54.205 52.037 0.052 0.000 0.658 47 A CB -1.389 17.626 19.000 0.025 0.000 0.831 47 A HN 0.817 nan 8.150 nan 0.000 0.462 48 H N -1.840 117.216 119.070 -0.023 0.000 2.357 48 H HA -0.122 4.433 4.556 -0.001 0.000 0.301 48 H C 2.438 177.586 175.328 -0.301 0.000 1.082 48 H CA 1.077 57.027 56.048 -0.163 0.000 1.342 48 H CB -0.048 29.618 29.762 -0.160 0.000 1.389 48 H HN 0.662 nan 8.280 nan 0.000 0.511 49 Q N 1.380 121.180 119.800 -0.000 0.000 2.029 49 Q HA -0.228 4.111 4.340 -0.001 0.000 0.209 49 Q C 2.145 178.186 176.000 0.068 0.000 0.999 49 Q CA 2.000 57.830 55.803 0.044 0.000 0.857 49 Q CB 0.118 28.894 28.738 0.063 0.000 0.926 49 Q HN 0.228 nan 8.270 nan 0.000 0.415 50 K N 0.146 120.578 120.400 0.053 0.000 2.020 50 K HA -0.183 4.137 4.320 -0.001 0.000 0.212 50 K C 1.902 178.554 176.600 0.087 0.000 1.050 50 K CA 1.764 58.094 56.287 0.070 0.000 0.929 50 K CB -0.339 32.190 32.500 0.049 0.000 0.714 50 K HN 0.234 nan 8.250 nan 0.000 0.443 51 I N -0.457 120.145 120.570 0.054 0.000 2.076 51 I HA -0.304 3.865 4.170 -0.001 0.000 0.237 51 I C 2.089 178.187 176.117 -0.033 0.000 1.059 51 I CA 1.432 62.742 61.300 0.017 0.000 1.317 51 I CB -0.289 37.714 38.000 0.005 0.000 1.037 51 I HN 0.081 nan 8.210 nan 0.000 0.398 52 F N 0.729 120.538 119.950 -0.236 0.000 2.192 52 F HA -0.319 4.207 4.527 -0.001 0.000 0.301 52 F C 2.694 178.466 175.800 -0.047 0.000 1.079 52 F CA 1.962 59.832 58.000 -0.216 0.000 1.303 52 F CB -0.417 38.353 39.000 -0.383 0.000 1.024 52 F HN 0.178 nan 8.300 nan 0.000 0.494 53 H N -0.389 118.723 119.070 0.071 0.000 2.299 53 H HA -0.115 4.441 4.556 -0.001 0.000 0.302 53 H C 2.273 177.572 175.328 -0.049 0.000 1.078 53 H CA 1.353 57.424 56.048 0.038 0.000 1.323 53 H CB -0.245 29.554 29.762 0.061 0.000 1.381 53 H HN 0.324 nan 8.280 nan 0.000 0.498 54 A N 1.200 124.016 122.820 -0.006 0.000 1.883 54 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 54 A C 2.654 180.143 177.584 -0.159 0.000 1.186 54 A CA 1.820 53.818 52.037 -0.065 0.000 0.624 54 A CB -0.914 18.090 19.000 0.007 0.000 0.822 54 A HN 0.504 nan 8.150 nan 0.000 0.444 55 M N -0.977 118.492 119.600 -0.218 0.000 2.089 55 M HA -0.209 4.270 4.480 -0.001 0.000 0.257 55 M C 2.070 178.169 176.300 -0.335 0.000 1.071 55 M CA 1.886 56.994 55.300 -0.320 0.000 1.096 55 M CB -0.342 31.948 32.600 -0.516 0.000 1.330 55 M HN 0.458 nan 8.290 nan 0.000 0.403 56 L N -1.344 119.644 121.223 -0.391 0.000 2.072 56 L HA -0.181 4.158 4.340 -0.001 0.000 0.205 56 L C 2.494 179.213 176.870 -0.251 0.000 1.079 56 L CA 1.252 55.901 54.840 -0.318 0.000 0.752 56 L CB -0.410 41.476 42.059 -0.288 0.000 0.906 56 L HN 0.205 nan 8.230 nan 0.000 0.436 57 R N -0.845 119.474 120.500 -0.302 0.000 2.193 57 R HA -0.118 4.221 4.340 -0.001 0.000 0.229 57 R C 2.031 178.249 176.300 -0.137 0.000 1.110 57 R CA 0.869 56.830 56.100 -0.232 0.000 0.988 57 R CB -0.034 30.112 30.300 -0.258 0.000 0.871 57 R HN 0.167 nan 8.270 nan 0.000 0.458 58 V N -0.286 119.549 119.914 -0.131 0.000 2.649 58 V HA -0.051 4.069 4.120 -0.001 0.000 0.248 58 V C 2.055 178.097 176.094 -0.087 0.000 1.054 58 V CA 1.544 63.791 62.300 -0.089 0.000 1.073 58 V CB 0.077 31.856 31.823 -0.074 0.000 0.699 58 V HN 0.415 nan 8.190 nan 0.000 0.463 59 A N -0.689 122.062 122.820 -0.115 0.000 2.067 59 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 59 A C 1.529 179.069 177.584 -0.074 0.000 1.158 59 A CA 1.266 53.245 52.037 -0.097 0.000 0.661 59 A CB -0.343 18.582 19.000 -0.124 0.000 0.801 59 A HN 0.484 nan 8.150 nan 0.000 0.452 60 D N -0.792 119.562 120.400 -0.078 0.000 2.400 60 D HA 0.176 4.816 4.640 -0.001 0.000 0.243 60 D C 1.222 177.498 176.300 -0.041 0.000 1.184 60 D CA 0.325 54.291 54.000 -0.056 0.000 0.853 60 D CB 0.287 41.050 40.800 -0.061 0.000 0.944 60 D HN 0.384 nan 8.370 nan 0.000 0.501 61 R N -0.404 120.073 120.500 -0.039 0.000 2.450 61 R HA 0.541 4.880 4.340 -0.001 0.000 0.149 61 R C 0.673 176.959 176.300 -0.023 0.000 1.895 61 R CA 0.330 56.413 56.100 -0.028 0.000 1.488 61 R CB 0.250 30.535 30.300 -0.026 0.000 1.316 61 R HN 0.064 nan 8.270 nan 0.000 0.474 62 G N 0.361 109.147 108.800 -0.023 0.000 2.535 62 G HA2 0.057 4.016 3.960 -0.001 0.000 0.662 62 G HA3 0.057 4.016 3.960 -0.001 0.000 0.662 62 G C -0.626 174.254 174.900 -0.032 0.000 1.417 62 G CA -0.105 44.979 45.100 -0.027 0.000 0.866 62 G HN 0.379 nan 8.290 nan 0.000 0.647 63 E N -0.327 119.857 120.200 -0.028 0.000 2.673 63 E HA 0.201 4.551 4.350 -0.001 0.000 0.215 63 E C -1.296 175.297 176.600 -0.012 0.000 0.935 63 E CA -0.140 56.249 56.400 -0.019 0.000 1.341 63 E CB 0.499 30.189 29.700 -0.018 0.000 1.277 63 E HN 0.517 nan 8.360 nan 0.000 0.667 64 P HA 0.351 nan 4.420 nan 0.000 0.347 64 P C -0.550 176.738 177.300 -0.019 0.000 1.277 64 P CA -0.563 62.525 63.100 -0.018 0.000 0.796 64 P CB 0.643 32.334 31.700 -0.014 0.000 1.787 65 V N 1.224 121.122 119.914 -0.026 0.000 2.328 65 V HA 0.525 4.644 4.120 -0.001 0.000 0.278 65 V C -0.595 175.513 176.094 0.024 0.000 1.021 65 V CA -0.325 61.958 62.300 -0.028 0.000 0.838 65 V CB 0.005 31.775 31.823 -0.089 0.000 0.999 65 V HN 0.789 nan 8.190 nan 0.000 0.447 66 D N 2.756 123.206 120.400 0.083 0.000 2.643 66 D HA 0.305 4.944 4.640 -0.001 0.000 0.283 66 D C 0.826 177.252 176.300 0.211 0.000 1.242 66 D CA -0.895 53.206 54.000 0.168 0.000 0.863 66 D CB 1.149 42.000 40.800 0.085 0.000 1.382 66 D HN 0.157 nan 8.370 nan 0.000 0.444 67 L N -0.073 121.238 121.223 0.147 0.000 2.011 67 L HA -0.267 4.073 4.340 -0.001 0.000 0.225 67 L C 2.131 178.986 176.870 -0.025 0.000 1.084 67 L CA 1.937 56.717 54.840 -0.100 0.000 0.791 67 L CB -0.427 41.454 42.059 -0.298 0.000 0.898 67 L HN 0.413 nan 8.230 nan 0.000 0.440 68 V N -1.340 118.563 119.914 -0.018 0.000 2.427 68 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 68 V C 2.542 178.644 176.094 0.013 0.000 1.051 68 V CA 2.172 64.465 62.300 -0.012 0.000 1.048 68 V CB -0.418 31.395 31.823 -0.017 0.000 0.666 68 V HN 0.547 nan 8.190 nan 0.000 0.456 69 T N -0.804 113.767 114.554 0.028 0.000 2.915 69 T HA -0.107 4.242 4.350 -0.001 0.000 0.269 69 T C 1.686 176.406 174.700 0.033 0.000 1.071 69 T CA 1.572 63.686 62.100 0.024 0.000 1.132 69 T CB -0.023 68.855 68.868 0.017 0.000 0.878 69 T HN 0.269 nan 8.240 nan 0.000 0.479 70 V N 1.680 121.637 119.914 0.073 0.000 2.331 70 V HA -0.061 4.058 4.120 -0.001 0.000 0.242 70 V C 3.002 179.138 176.094 0.070 0.000 1.034 70 V CA 1.979 64.328 62.300 0.082 0.000 1.027 70 V CB -1.246 30.686 31.823 0.182 0.000 0.667 70 V HN 0.699 nan 8.190 nan 0.000 0.457 71 T N -0.212 114.383 114.554 0.068 0.000 2.802 71 T HA -0.244 4.105 4.350 -0.001 0.000 0.269 71 T C 1.741 176.457 174.700 0.026 0.000 1.062 71 T CA 1.845 63.967 62.100 0.038 0.000 1.133 71 T CB -0.480 68.390 68.868 0.002 0.000 0.852 71 T HN 0.480 nan 8.240 nan 0.000 0.485 72 A N 1.029 123.862 122.820 0.022 0.000 1.975 72 A HA 0.189 4.508 4.320 -0.001 0.000 0.215 72 A C 2.234 179.827 177.584 0.014 0.000 1.170 72 A CA 1.344 53.389 52.037 0.014 0.000 0.656 72 A CB -0.492 18.513 19.000 0.008 0.000 0.821 72 A HN 0.557 nan 8.150 nan 0.000 0.449 73 E N 0.201 120.411 120.200 0.017 0.000 2.112 73 E HA -0.021 4.328 4.350 -0.001 0.000 0.190 73 E C 1.771 178.387 176.600 0.026 0.000 0.979 73 E CA 0.791 57.199 56.400 0.014 0.000 0.814 73 E CB -0.355 29.346 29.700 0.001 0.000 0.762 73 E HN 0.543 nan 8.360 nan 0.000 0.460 74 L N 0.216 121.460 121.223 0.034 0.000 1.994 74 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 74 L C 2.568 179.456 176.870 0.032 0.000 1.071 74 L CA 1.388 56.253 54.840 0.041 0.000 0.745 74 L CB -0.691 41.400 42.059 0.053 0.000 0.892 74 L HN 0.242 nan 8.230 nan 0.000 0.431 75 A N -0.010 122.826 122.820 0.025 0.000 1.892 75 A HA -0.284 4.035 4.320 -0.001 0.000 0.218 75 A C 2.525 180.119 177.584 0.016 0.000 1.188 75 A CA 2.197 54.245 52.037 0.018 0.000 0.631 75 A CB -0.995 18.013 19.000 0.013 0.000 0.822 75 A HN 0.444 nan 8.150 nan 0.000 0.447 76 A N 0.245 123.075 122.820 0.016 0.000 1.859 76 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 76 A C 2.398 179.993 177.584 0.017 0.000 1.198 76 A CA 2.787 54.833 52.037 0.014 0.000 0.629 76 A CB -1.207 17.801 19.000 0.013 0.000 0.830 76 A HN 1.244 nan 8.150 nan 0.000 0.446 77 S N 0.465 116.179 115.700 0.024 0.000 2.660 77 S HA 0.097 4.567 4.470 -0.001 0.000 0.223 77 S C 0.481 175.094 174.600 0.022 0.000 0.963 77 S CA 0.810 59.026 58.200 0.027 0.000 0.932 77 S CB -0.816 62.410 63.200 0.043 0.000 0.775 77 S HN 0.931 nan 8.310 nan 0.000 0.531 78 E N 0.928 121.139 120.200 0.018 0.000 2.210 78 E HA -0.288 4.061 4.350 -0.001 0.000 0.201 78 E C 0.070 176.679 176.600 0.013 0.000 1.339 78 E CA 0.972 57.380 56.400 0.014 0.000 0.699 78 E CB -2.388 27.317 29.700 0.009 0.000 1.126 78 E HN 0.954 nan 8.360 nan 0.000 0.355 79 Q N -0.025 119.787 119.800 0.020 0.000 2.139 79 Q HA 0.287 4.627 4.340 -0.001 0.000 0.219 79 Q C 1.760 177.775 176.000 0.025 0.000 0.805 79 Q CA -0.227 55.587 55.803 0.019 0.000 1.024 79 Q CB 0.316 29.067 28.738 0.021 0.000 1.163 79 Q HN 0.528 nan 8.270 nan 0.000 0.485 80 L N 1.223 122.462 121.223 0.026 0.000 1.971 80 L HA -0.171 4.168 4.340 -0.001 0.000 0.215 80 L C 2.271 179.158 176.870 0.029 0.000 1.072 80 L CA 1.821 56.681 54.840 0.032 0.000 0.758 80 L CB -0.022 42.053 42.059 0.025 0.000 0.889 80 L HN 0.318 nan 8.230 nan 0.000 0.433 81 E N -0.497 119.712 120.200 0.016 0.000 2.482 81 E HA -0.211 4.138 4.350 -0.001 0.000 0.196 81 E C 1.609 178.208 176.600 -0.002 0.000 1.047 81 E CA 0.274 56.679 56.400 0.008 0.000 0.869 81 E CB 0.291 29.993 29.700 0.004 0.000 0.836 81 E HN 0.524 nan 8.360 nan 0.000 0.520 82 E N -0.142 120.057 120.200 -0.001 0.000 2.442 82 E HA -0.016 4.333 4.350 -0.001 0.000 0.195 82 E C 1.174 177.761 176.600 -0.021 0.000 1.030 82 E CA 0.014 56.406 56.400 -0.013 0.000 0.869 82 E CB 0.362 30.057 29.700 -0.008 0.000 0.857 82 E HN 0.206 nan 8.360 nan 0.000 0.505 83 I N -0.782 119.786 120.570 -0.003 0.000 6.622 83 I HA 0.213 4.382 4.170 -0.001 0.000 0.221 83 I C 1.726 177.804 176.117 -0.064 0.000 0.836 83 I CA 0.044 61.339 61.300 -0.009 0.000 1.756 83 I CB -0.592 37.455 38.000 0.079 0.000 1.344 83 I HN -0.026 nan 8.210 nan 0.000 0.460 84 G N -0.734 108.057 108.800 -0.015 0.000 3.286 84 G HA2 0.507 4.466 3.960 -0.001 0.000 0.173 84 G HA3 0.507 4.466 3.960 -0.001 0.000 0.173 84 G C 0.177 175.105 174.900 0.048 0.000 1.704 84 G CA 0.300 45.401 45.100 0.002 0.000 1.041 84 G HN 0.641 nan 8.290 nan 0.000 0.561 85 G N -1.766 107.083 108.800 0.083 0.000 3.175 85 G HA2 0.415 4.374 3.960 -0.001 0.000 0.153 85 G HA3 0.415 4.374 3.960 -0.001 0.000 0.153 85 G C 1.185 176.121 174.900 0.059 0.000 1.216 85 G CA 0.837 45.968 45.100 0.052 0.000 0.943 85 G HN 1.079 nan 8.290 nan 0.000 0.611 86 V N -1.423 118.506 119.914 0.024 0.000 3.041 86 V HA 0.012 4.131 4.120 -0.001 0.000 0.260 86 V C 2.428 178.513 176.094 -0.015 0.000 1.105 86 V CA 2.152 64.447 62.300 -0.008 0.000 1.125 86 V CB -0.399 31.404 31.823 -0.034 0.000 0.730 86 V HN 0.378 nan 8.190 nan 0.000 0.479 87 S N 0.070 115.782 115.700 0.020 0.000 2.370 87 S HA -0.208 4.261 4.470 -0.001 0.000 0.226 87 S C 1.793 176.430 174.600 0.061 0.000 1.033 87 S CA 2.226 60.442 58.200 0.027 0.000 1.011 87 S CB -0.624 62.602 63.200 0.045 0.000 0.852 87 S HN 0.792 nan 8.310 nan 0.000 0.457 88 Y N 1.868 122.157 120.300 -0.017 0.000 2.314 88 Y HA 0.088 4.638 4.550 -0.001 0.000 0.293 88 Y C 1.820 177.713 175.900 -0.012 0.000 1.129 88 Y CA 0.744 58.844 58.100 0.000 0.000 1.201 88 Y CB -0.300 38.177 38.460 0.028 0.000 0.999 88 Y HN 0.140 nan 8.280 nan 0.000 0.541 89 L N -1.446 119.763 121.223 -0.023 0.000 2.056 89 L HA -0.224 4.115 4.340 -0.001 0.000 0.207 89 L C 2.559 179.210 176.870 -0.365 0.000 1.078 89 L CA 1.522 56.261 54.840 -0.168 0.000 0.749 89 L CB -0.721 41.239 42.059 -0.166 0.000 0.901 89 L HN 0.078 nan 8.230 nan 0.000 0.433 90 S N -0.583 114.955 115.700 -0.271 0.000 2.355 90 S HA -0.192 4.277 4.470 -0.001 0.000 0.222 90 S C 1.811 176.298 174.600 -0.187 0.000 1.031 90 S CA 1.109 59.163 58.200 -0.245 0.000 0.993 90 S CB -0.135 62.971 63.200 -0.157 0.000 0.859 90 S HN 0.372 nan 8.310 nan 0.000 0.453 91 E N 0.674 120.782 120.200 -0.153 0.000 2.086 91 E HA -0.222 4.127 4.350 -0.001 0.000 0.205 91 E C 2.026 178.513 176.600 -0.188 0.000 1.027 91 E CA 1.440 57.756 56.400 -0.141 0.000 0.830 91 E CB -0.361 29.272 29.700 -0.111 0.000 0.751 91 E HN 0.418 nan 8.360 nan 0.000 0.456 92 L N 0.213 121.262 121.223 -0.289 0.000 2.017 92 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 92 L C 2.617 179.458 176.870 -0.049 0.000 1.073 92 L CA 1.169 55.889 54.840 -0.198 0.000 0.745 92 L CB -0.518 41.431 42.059 -0.184 0.000 0.894 92 L HN 0.147 nan 8.230 nan 0.000 0.432 93 A N -0.098 122.678 122.820 -0.073 0.000 1.883 93 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 93 A C 1.926 179.485 177.584 -0.041 0.000 1.186 93 A CA 2.172 54.181 52.037 -0.047 0.000 0.624 93 A CB -0.527 18.310 19.000 -0.272 0.000 0.822 93 A HN 0.409 nan 8.150 nan 0.000 0.444 94 D N -0.463 119.894 120.400 -0.073 0.000 2.289 94 D HA 0.150 4.790 4.640 -0.001 0.000 0.207 94 D C 2.052 178.334 176.300 -0.030 0.000 0.966 94 D CA 1.086 55.057 54.000 -0.049 0.000 0.868 94 D CB -0.197 40.570 40.800 -0.055 0.000 0.943 94 D HN 0.441 nan 8.370 nan 0.000 0.514 95 A N 0.607 123.405 122.820 -0.036 0.000 1.930 95 A HA 0.004 4.324 4.320 -0.001 0.000 0.215 95 A C 1.360 178.937 177.584 -0.011 0.000 1.176 95 A CA 0.288 52.310 52.037 -0.025 0.000 0.632 95 A CB -0.135 18.841 19.000 -0.040 0.000 0.819 95 A HN 0.071 nan 8.150 nan 0.000 0.445 96 V N 2.211 122.121 119.914 -0.007 0.000 2.508 96 V HA 0.123 4.242 4.120 -0.001 0.000 0.281 96 V C -0.952 175.154 176.094 0.020 0.000 1.041 96 V CA -0.428 61.875 62.300 0.005 0.000 1.016 96 V CB 1.199 33.027 31.823 0.009 0.000 0.984 96 V HN 0.470 nan 8.190 nan 0.000 0.478 97 P HA 0.119 nan 4.420 nan 0.000 0.245 97 P C 0.368 177.689 177.300 0.035 0.000 1.199 97 P CA 0.484 63.601 63.100 0.030 0.000 0.807 97 P CB 0.722 32.442 31.700 0.033 0.000 1.002 98 T N -1.465 113.118 114.554 0.049 0.000 2.840 98 T HA 0.629 4.978 4.350 -0.001 0.000 0.317 98 T C -1.505 173.236 174.700 0.069 0.000 1.401 98 T CA -0.186 61.944 62.100 0.050 0.000 1.028 98 T CB 1.081 69.976 68.868 0.044 0.000 1.317 98 T HN -0.153 nan 8.240 nan 0.000 0.495 99 A N 1.340 124.195 122.820 0.059 0.000 2.705 99 A HA 0.713 5.032 4.320 -0.001 0.000 0.294 99 A C 1.173 178.794 177.584 0.063 0.000 1.039 99 A CA 0.426 52.506 52.037 0.072 0.000 1.005 99 A CB -0.415 18.620 19.000 0.058 0.000 1.192 99 A HN 1.085 nan 8.150 nan 0.000 0.513 100 A N -0.351 122.497 122.820 0.047 0.000 2.348 100 A HA 0.163 4.483 4.320 -0.001 0.000 0.224 100 A C 1.456 179.036 177.584 -0.006 0.000 1.227 100 A CA 0.455 52.501 52.037 0.015 0.000 0.885 100 A CB -0.105 18.890 19.000 -0.009 0.000 0.933 100 A HN 0.482 nan 8.150 nan 0.000 0.506 101 N N 0.310 119.029 118.700 0.032 0.000 2.349 101 N HA 0.001 4.740 4.740 -0.001 0.000 0.202 101 N C 1.656 177.282 175.510 0.193 0.000 1.041 101 N CA 1.796 54.839 53.050 -0.011 0.000 0.970 101 N CB -0.701 37.814 38.487 0.047 0.000 1.173 101 N HN 0.146 nan 8.380 nan 0.000 0.493 102 V N 1.294 121.418 119.914 0.350 0.000 0.551 102 V HA -0.365 3.754 4.120 -0.001 0.000 0.092 102 V C 1.332 177.635 176.094 0.348 0.000 2.133 102 V CA 2.618 65.121 62.300 0.339 0.000 3.517 102 V CB -1.656 30.287 31.823 0.200 0.000 0.826 102 V HN 0.730 nan 8.190 nan 0.000 0.852 103 E N -0.843 119.527 120.200 0.284 0.000 2.304 103 E HA 0.438 4.787 4.350 -0.001 0.000 0.212 103 E C 0.144 176.853 176.600 0.181 0.000 1.185 103 E CA -0.099 56.423 56.400 0.204 0.000 1.326 103 E CB 0.034 29.813 29.700 0.131 0.000 1.283 103 E HN 0.751 nan 8.360 nan 0.000 0.440 104 Y N -1.654 118.649 120.300 0.006 0.000 2.338 104 Y HA 0.119 4.668 4.550 -0.001 0.000 0.235 104 Y C 0.116 175.972 175.900 -0.074 0.000 1.814 104 Y CA -0.229 57.867 58.100 -0.007 0.000 1.013 104 Y CB 0.151 38.545 38.460 -0.109 0.000 3.775 104 Y HN -0.001 nan 8.280 nan 0.000 0.265 105 Y N -1.256 118.536 120.300 -0.847 0.000 2.723 105 Y HA -0.547 4.002 4.550 -0.001 0.000 0.479 105 Y C 2.030 177.840 175.900 -0.150 0.000 1.072 105 Y CA 1.097 59.110 58.100 -0.146 0.000 2.972 105 Y CB -1.968 36.609 38.460 0.194 0.000 1.054 105 Y HN 0.527 nan 8.280 nan 0.000 0.595 106 A N 0.165 123.044 122.820 0.098 0.000 1.851 106 A HA -0.242 4.078 4.320 -0.001 0.000 0.216 106 A C 1.838 179.352 177.584 -0.117 0.000 1.195 106 A CA 2.431 54.452 52.037 -0.026 0.000 0.622 106 A CB -0.825 18.196 19.000 0.035 0.000 0.831 106 A HN 0.572 nan 8.150 nan 0.000 0.444 107 R N -0.688 119.737 120.500 -0.124 0.000 2.127 107 R HA -0.095 4.245 4.340 -0.001 0.000 0.238 107 R C 1.983 178.170 176.300 -0.189 0.000 1.134 107 R CA 1.571 57.580 56.100 -0.152 0.000 0.975 107 R CB -0.453 29.758 30.300 -0.148 0.000 0.865 107 R HN 0.650 nan 8.270 nan 0.000 0.447 108 I N -0.407 120.017 120.570 -0.242 0.000 2.163 108 I HA -0.277 3.892 4.170 -0.001 0.000 0.240 108 I C 2.085 178.107 176.117 -0.157 0.000 1.081 108 I CA 1.210 62.393 61.300 -0.196 0.000 1.353 108 I CB -0.259 37.631 38.000 -0.184 0.000 1.054 108 I HN -0.002 nan 8.210 nan 0.000 0.407 109 V N 0.679 120.486 119.914 -0.178 0.000 2.332 109 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 109 V C 2.530 178.480 176.094 -0.239 0.000 1.055 109 V CA 2.058 64.209 62.300 -0.247 0.000 1.038 109 V CB -0.804 30.752 31.823 -0.445 0.000 0.651 109 V HN 0.506 nan 8.190 nan 0.000 0.450 110 E N 0.294 120.362 120.200 -0.221 0.000 2.085 110 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 110 E C 2.174 178.700 176.600 -0.124 0.000 0.994 110 E CA 1.782 58.081 56.400 -0.168 0.000 0.801 110 E CB -0.037 29.583 29.700 -0.133 0.000 0.743 110 E HN 0.734 nan 8.360 nan 0.000 0.453 111 E N 0.234 120.363 120.200 -0.120 0.000 2.012 111 E HA -0.181 4.169 4.350 -0.001 0.000 0.197 111 E C 2.124 178.668 176.600 -0.093 0.000 1.007 111 E CA 1.123 57.465 56.400 -0.097 0.000 0.816 111 E CB -0.048 29.593 29.700 -0.098 0.000 0.762 111 E HN 0.123 nan 8.360 nan 0.000 0.451 112 K N 0.651 120.988 120.400 -0.105 0.000 2.281 112 K HA -0.107 4.212 4.320 -0.001 0.000 0.203 112 K C 2.180 178.724 176.600 -0.093 0.000 1.046 112 K CA 0.578 56.804 56.287 -0.102 0.000 0.938 112 K CB -0.328 32.105 32.500 -0.112 0.000 0.737 112 K HN -0.004 nan 8.250 nan 0.000 0.458 113 S N 0.798 116.442 115.700 -0.093 0.000 2.345 113 S HA -0.085 4.385 4.470 -0.001 0.000 0.219 113 S C 2.102 176.672 174.600 -0.050 0.000 1.031 113 S CA 0.922 59.082 58.200 -0.067 0.000 0.984 113 S CB -0.124 63.024 63.200 -0.086 0.000 0.874 113 S HN 0.047 nan 8.310 nan 0.000 0.451 114 V N 2.429 122.310 119.914 -0.056 0.000 2.324 114 V HA -0.193 3.926 4.120 -0.001 0.000 0.250 114 V C 2.423 178.493 176.094 -0.040 0.000 1.060 114 V CA 1.937 64.211 62.300 -0.043 0.000 1.042 114 V CB -0.692 31.104 31.823 -0.046 0.000 0.650 114 V HN 0.485 nan 8.190 nan 0.000 0.450 115 L N -0.862 120.331 121.223 -0.050 0.000 2.042 115 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 115 L C 2.806 179.650 176.870 -0.043 0.000 1.076 115 L CA 1.677 56.488 54.840 -0.048 0.000 0.749 115 L CB -0.526 41.496 42.059 -0.061 0.000 0.893 115 L HN 0.258 nan 8.230 nan 0.000 0.432 116 R N -0.542 119.932 120.500 -0.044 0.000 2.092 116 R HA -0.122 4.217 4.340 -0.001 0.000 0.231 116 R C 2.421 178.715 176.300 -0.010 0.000 1.119 116 R CA 1.063 57.147 56.100 -0.027 0.000 0.970 116 R CB -0.149 30.145 30.300 -0.010 0.000 0.864 116 R HN 0.346 nan 8.270 nan 0.000 0.440 117 R N 0.302 120.796 120.500 -0.011 0.000 2.075 117 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 117 R C 2.283 178.578 176.300 -0.009 0.000 1.126 117 R CA 0.964 57.060 56.100 -0.006 0.000 0.963 117 R CB -0.406 29.890 30.300 -0.008 0.000 0.858 117 R HN 0.083 nan 8.270 nan 0.000 0.435 118 L N 1.381 122.594 121.223 -0.016 0.000 1.956 118 L HA -0.211 4.128 4.340 -0.001 0.000 0.216 118 L C 2.053 178.916 176.870 -0.012 0.000 1.073 118 L CA 1.775 56.605 54.840 -0.015 0.000 0.762 118 L CB -0.516 41.531 42.059 -0.021 0.000 0.889 118 L HN 0.142 nan 8.230 nan 0.000 0.433 119 I N -0.824 119.738 120.570 -0.014 0.000 2.113 119 I HA -0.400 3.769 4.170 -0.001 0.000 0.242 119 I C 2.783 178.899 176.117 -0.002 0.000 1.064 119 I CA 1.839 63.133 61.300 -0.010 0.000 1.320 119 I CB -0.367 37.623 38.000 -0.016 0.000 1.028 119 I HN 0.344 nan 8.210 nan 0.000 0.406 120 R N 0.462 120.963 120.500 0.001 0.000 2.080 120 R HA -0.215 4.124 4.340 -0.001 0.000 0.236 120 R C 2.435 178.739 176.300 0.006 0.000 1.137 120 R CA 2.486 58.590 56.100 0.007 0.000 0.943 120 R CB -0.409 29.898 30.300 0.011 0.000 0.846 120 R HN 0.540 nan 8.270 nan 0.000 0.431 121 T N -2.381 112.174 114.554 0.002 0.000 2.951 121 T HA 0.082 4.431 4.350 -0.001 0.000 0.268 121 T C 1.844 176.545 174.700 0.001 0.000 1.073 121 T CA 0.836 62.936 62.100 0.001 0.000 1.134 121 T CB -0.029 68.837 68.868 -0.002 0.000 0.884 121 T HN 0.315 nan 8.240 nan 0.000 0.479 122 A N 1.598 124.419 122.820 0.001 0.000 1.898 122 A HA 0.080 4.400 4.320 -0.001 0.000 0.214 122 A C 2.585 180.175 177.584 0.010 0.000 1.183 122 A CA 1.650 53.688 52.037 0.002 0.000 0.622 122 A CB -1.228 17.771 19.000 -0.002 0.000 0.824 122 A HN 0.510 nan 8.150 nan 0.000 0.444 123 T N -0.425 114.136 114.554 0.013 0.000 2.867 123 T HA -0.102 4.247 4.350 -0.001 0.000 0.268 123 T C 2.146 176.863 174.700 0.029 0.000 1.057 123 T CA 1.592 63.706 62.100 0.022 0.000 1.136 123 T CB -0.233 68.646 68.868 0.018 0.000 0.874 123 T HN 0.469 nan 8.240 nan 0.000 0.466 124 S N 0.238 115.950 115.700 0.021 0.000 2.447 124 S HA 0.042 4.512 4.470 -0.001 0.000 0.233 124 S C 1.894 176.507 174.600 0.023 0.000 1.006 124 S CA 0.489 58.702 58.200 0.022 0.000 0.957 124 S CB -0.423 62.786 63.200 0.014 0.000 0.773 124 S HN 0.454 nan 8.310 nan 0.000 0.507 125 I N 0.999 121.578 120.570 0.016 0.000 2.235 125 I HA -0.033 4.136 4.170 -0.001 0.000 0.241 125 I C 2.792 178.917 176.117 0.013 0.000 1.085 125 I CA 0.887 62.191 61.300 0.006 0.000 1.378 125 I CB -0.673 37.324 38.000 -0.005 0.000 1.076 125 I HN 0.337 nan 8.210 nan 0.000 0.415 126 A N 0.758 123.599 122.820 0.034 0.000 1.841 126 A HA -0.342 3.977 4.320 -0.001 0.000 0.216 126 A C 2.222 179.910 177.584 0.172 0.000 1.199 126 A CA 2.384 54.467 52.037 0.077 0.000 0.621 126 A CB -1.016 18.048 19.000 0.107 0.000 0.835 126 A HN 0.465 nan 8.150 nan 0.000 0.445 127 Q N -0.064 119.830 119.800 0.158 0.000 2.156 127 Q HA -0.274 4.065 4.340 -0.001 0.000 0.211 127 Q C 1.251 177.353 176.000 0.170 0.000 0.995 127 Q CA 2.583 58.486 55.803 0.167 0.000 0.877 127 Q CB -0.598 28.187 28.738 0.079 0.000 0.920 127 Q HN 0.607 nan 8.270 nan 0.000 0.416 128 D N -1.171 119.282 120.400 0.089 0.000 2.312 128 D HA 0.029 4.668 4.640 -0.001 0.000 0.211 128 D C 1.565 177.875 176.300 0.017 0.000 0.964 128 D CA 1.066 55.096 54.000 0.050 0.000 0.877 128 D CB -0.489 40.322 40.800 0.019 0.000 0.924 128 D HN 0.498 nan 8.370 nan 0.000 0.515 129 G N -0.577 108.203 108.800 -0.034 0.000 2.432 129 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.219 129 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.219 129 G C 1.070 175.798 174.900 -0.288 0.000 1.135 129 G CA 0.610 45.576 45.100 -0.222 0.000 0.767 129 G HN 0.321 nan 8.290 nan 0.000 0.550 130 Y N 0.783 121.081 120.300 -0.003 0.000 2.397 130 Y HA 0.060 4.609 4.550 -0.001 0.000 0.292 130 Y C 3.152 179.050 175.900 -0.002 0.000 1.115 130 Y CA 1.226 59.324 58.100 -0.003 0.000 1.208 130 Y CB -0.388 38.071 38.460 -0.003 0.000 1.046 130 Y HN 0.235 nan 8.280 nan 0.000 0.552 131 T N -1.611 113.029 114.554 0.143 0.000 3.043 131 T HA 0.120 4.469 4.350 -0.001 0.000 0.263 131 T C 1.196 175.921 174.700 0.042 0.000 1.094 131 T CA 0.224 62.373 62.100 0.082 0.000 1.127 131 T CB 0.060 68.968 68.868 0.067 0.000 0.905 131 T HN 0.099 nan 8.240 nan 0.000 0.490 132 R N 0.431 120.946 120.500 0.024 0.000 2.417 132 R HA 0.585 4.925 4.340 -0.001 0.000 0.189 132 R C 0.783 177.083 176.300 -0.000 0.000 1.249 132 R CA -0.453 55.651 56.100 0.006 0.000 1.171 132 R CB 0.160 30.456 30.300 -0.006 0.000 2.071 132 R HN 0.221 nan 8.270 nan 0.000 0.537 133 E N -1.867 118.326 120.200 -0.012 0.000 3.557 133 E HA -0.147 4.202 4.350 -0.001 0.000 0.385 133 E C -0.623 175.969 176.600 -0.013 0.000 0.471 133 E CA 0.552 56.943 56.400 -0.016 0.000 1.776 133 E CB -0.284 29.412 29.700 -0.007 0.000 2.005 133 E HN 0.630 nan 8.360 nan 0.000 0.501 134 D N -0.852 119.543 120.400 -0.007 0.000 3.927 134 D HA -0.204 4.436 4.640 -0.001 0.000 0.204 134 D C 1.079 177.374 176.300 -0.008 0.000 1.093 134 D CA 2.474 56.471 54.000 -0.005 0.000 2.340 134 D CB -0.979 39.820 40.800 -0.001 0.000 1.185 134 D HN 0.367 nan 8.370 nan 0.000 0.443 135 E N -0.543 119.649 120.200 -0.012 0.000 2.357 135 E HA 0.221 4.570 4.350 -0.001 0.000 0.202 135 E C 1.601 178.190 176.600 -0.018 0.000 0.855 135 E CA 0.400 56.792 56.400 -0.013 0.000 1.048 135 E CB 1.117 30.810 29.700 -0.012 0.000 1.037 135 E HN 0.316 nan 8.360 nan 0.000 0.499 136 I N 1.004 121.560 120.570 -0.024 0.000 4.103 136 I HA -0.486 3.684 4.170 -0.001 0.000 0.112 136 I C 0.957 177.060 176.117 -0.024 0.000 0.531 136 I CA 2.180 63.463 61.300 -0.028 0.000 1.135 136 I CB -1.805 36.179 38.000 -0.025 0.000 1.003 136 I HN 0.210 nan 8.210 nan 0.000 0.200 137 D N 0.825 121.213 120.400 -0.019 0.000 2.262 137 D HA 0.144 4.783 4.640 -0.001 0.000 0.212 137 D C 2.304 178.593 176.300 -0.018 0.000 0.964 137 D CA 1.251 55.240 54.000 -0.018 0.000 0.875 137 D CB -0.043 40.749 40.800 -0.014 0.000 0.996 137 D HN 0.404 nan 8.370 nan 0.000 0.497 138 V N 1.358 121.262 119.914 -0.017 0.000 2.323 138 V HA -0.140 3.979 4.120 -0.001 0.000 0.244 138 V C 2.666 178.749 176.094 -0.018 0.000 1.041 138 V CA 0.916 63.206 62.300 -0.016 0.000 1.025 138 V CB -0.456 31.359 31.823 -0.013 0.000 0.656 138 V HN 0.155 nan 8.190 nan 0.000 0.451 139 L N -0.774 120.437 121.223 -0.020 0.000 2.079 139 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 139 L C 2.310 179.165 176.870 -0.025 0.000 1.081 139 L CA 1.674 56.500 54.840 -0.024 0.000 0.752 139 L CB -0.154 41.886 42.059 -0.032 0.000 0.896 139 L HN 0.319 nan 8.230 nan 0.000 0.433 140 L N -1.251 119.957 121.223 -0.026 0.000 2.418 140 L HA -0.116 4.223 4.340 -0.001 0.000 0.218 140 L C 1.809 178.665 176.870 -0.023 0.000 1.125 140 L CA 0.442 55.266 54.840 -0.026 0.000 0.835 140 L CB -0.150 41.894 42.059 -0.025 0.000 0.953 140 L HN 0.249 nan 8.230 nan 0.000 0.454 141 D N -0.134 120.253 120.400 -0.022 0.000 2.290 141 D HA -0.133 4.506 4.640 -0.001 0.000 0.224 141 D C 1.538 177.826 176.300 -0.021 0.000 0.967 141 D CA 0.954 54.941 54.000 -0.023 0.000 0.893 141 D CB 0.071 40.857 40.800 -0.023 0.000 1.037 141 D HN 0.437 nan 8.370 nan 0.000 0.477 142 E N 0.596 120.785 120.200 -0.018 0.000 2.482 142 E HA 0.095 4.444 4.350 -0.001 0.000 0.200 142 E C 1.073 177.664 176.600 -0.015 0.000 1.147 142 E CA 0.258 56.648 56.400 -0.015 0.000 0.912 142 E CB 0.140 29.832 29.700 -0.012 0.000 0.938 142 E HN 0.089 nan 8.360 nan 0.000 0.519 143 A N 0.721 123.531 122.820 -0.018 0.000 2.108 143 A HA 0.033 4.352 4.320 -0.001 0.000 0.206 143 A C 1.482 179.055 177.584 -0.018 0.000 1.212 143 A CA 0.338 52.364 52.037 -0.017 0.000 0.843 143 A CB 0.326 19.314 19.000 -0.021 0.000 0.902 143 A HN 0.132 nan 8.150 nan 0.000 0.477 144 D N -0.052 120.336 120.400 -0.019 0.000 2.149 144 D HA -0.068 4.571 4.640 -0.001 0.000 0.206 144 D C 2.047 178.336 176.300 -0.019 0.000 0.967 144 D CA 0.976 54.964 54.000 -0.020 0.000 0.848 144 D CB -0.336 40.451 40.800 -0.023 0.000 0.998 144 D HN 0.436 nan 8.370 nan 0.000 0.474 145 R N 1.548 122.036 120.500 -0.019 0.000 2.112 145 R HA -0.186 4.154 4.340 -0.001 0.000 0.242 145 R C 1.954 178.246 176.300 -0.014 0.000 1.137 145 R CA 1.642 57.732 56.100 -0.017 0.000 0.944 145 R CB -0.010 30.280 30.300 -0.017 0.000 0.857 145 R HN 0.041 nan 8.270 nan 0.000 0.435 146 K N -0.190 120.203 120.400 -0.012 0.000 2.097 146 K HA -0.082 4.238 4.320 -0.001 0.000 0.206 146 K C 2.050 178.644 176.600 -0.010 0.000 1.049 146 K CA 1.059 57.340 56.287 -0.009 0.000 0.933 146 K CB -0.020 32.475 32.500 -0.007 0.000 0.717 146 K HN 0.269 nan 8.250 nan 0.000 0.442 147 I N 0.941 121.504 120.570 -0.012 0.000 2.761 147 I HA -0.121 4.048 4.170 -0.001 0.000 0.261 147 I C 1.846 177.955 176.117 -0.014 0.000 1.198 147 I CA 0.943 62.236 61.300 -0.013 0.000 1.482 147 I CB -0.312 37.680 38.000 -0.014 0.000 1.100 147 I HN 0.242 nan 8.210 nan 0.000 0.445 148 M N 0.050 119.641 119.600 -0.014 0.000 2.492 148 M HA -0.017 4.462 4.480 -0.001 0.000 0.262 148 M C 0.809 177.101 176.300 -0.013 0.000 1.090 148 M CA 0.732 56.024 55.300 -0.015 0.000 1.110 148 M CB -0.596 31.994 32.600 -0.016 0.000 1.407 148 M HN 0.154 nan 8.290 nan 0.000 0.470 184 T N 2.018 116.560 114.554 -0.020 0.000 2.577 184 T HA 0.548 4.897 4.350 -0.001 0.000 0.241 184 T C 0.825 175.525 174.700 0.000 0.000 1.163 184 T CA 1.145 63.241 62.100 -0.007 0.000 1.401 184 T CB 0.036 68.903 68.868 -0.001 0.000 0.956 184 T HN 1.433 nan 8.240 nan 0.000 0.397 185 G N 0.425 109.229 108.800 0.008 0.000 2.332 185 G HA2 0.369 4.328 3.960 -0.001 0.000 0.265 185 G HA3 0.369 4.328 3.960 -0.001 0.000 0.265 185 G C -1.930 172.987 174.900 0.029 0.000 1.329 185 G CA -0.521 44.588 45.100 0.015 0.000 0.949 185 G HN 0.804 nan 8.290 nan 0.000 0.476 186 I N 1.559 122.156 120.570 0.044 0.000 2.571 186 I HA 0.358 4.527 4.170 -0.001 0.000 0.286 186 I C -2.554 173.584 176.117 0.034 0.000 1.134 186 I CA -1.780 59.553 61.300 0.055 0.000 1.052 186 I CB 3.223 41.279 38.000 0.093 0.000 1.237 186 I HN 0.240 nan 8.210 nan 0.000 0.435 187 P HA 0.141 nan 4.420 nan 0.000 0.241 187 P C 0.932 178.171 177.300 -0.101 0.000 1.780 187 P CA -0.178 62.878 63.100 -0.073 0.000 1.111 187 P CB 0.124 31.784 31.700 -0.066 0.000 1.852 188 T N -0.082 114.432 114.554 -0.068 0.000 8.852 188 T HA -0.406 3.943 4.350 -0.001 0.000 0.394 188 T C 1.587 175.973 174.700 -0.522 0.000 1.379 188 T CA 2.182 64.183 62.100 -0.166 0.000 2.438 188 T CB -2.211 66.543 68.868 -0.189 0.000 2.949 188 T HN 0.626 nan 8.240 nan 0.000 1.255 189 G N 1.283 109.837 108.800 -0.411 0.000 2.396 189 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.242 189 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.242 189 G C 0.144 174.838 174.900 -0.342 0.000 1.069 189 G CA 0.228 45.023 45.100 -0.508 0.000 0.633 189 G HN 0.850 nan 8.290 nan 0.000 0.517 190 F N 2.372 122.349 119.950 0.045 0.000 2.334 190 F HA 0.446 4.972 4.527 -0.001 0.000 0.367 190 F C 1.919 177.735 175.800 0.027 0.000 1.115 190 F CA -0.315 57.720 58.000 0.058 0.000 1.116 190 F CB 1.253 40.317 39.000 0.106 0.000 1.230 190 F HN 0.016 nan 8.300 nan 0.000 0.484 191 T N 0.727 115.402 114.554 0.202 0.000 2.567 191 T HA -0.346 4.003 4.350 -0.001 0.000 0.261 191 T C 1.477 176.224 174.700 0.078 0.000 1.123 191 T CA 2.358 64.521 62.100 0.104 0.000 1.166 191 T CB -0.337 68.584 68.868 0.088 0.000 0.860 191 T HN 0.779 nan 8.240 nan 0.000 0.436 192 E N 0.896 121.151 120.200 0.091 0.000 2.465 192 E HA 0.213 4.562 4.350 -0.001 0.000 0.191 192 E C 1.870 178.502 176.600 0.053 0.000 1.053 192 E CA -0.132 56.303 56.400 0.057 0.000 0.869 192 E CB -0.088 29.640 29.700 0.046 0.000 0.977 192 E HN 0.334 nan 8.360 nan 0.000 0.483 193 L N 1.547 122.821 121.223 0.084 0.000 2.127 193 L HA 0.039 4.378 4.340 -0.001 0.000 0.203 193 L C 1.291 178.132 176.870 -0.048 0.000 1.080 193 L CA 1.712 56.582 54.840 0.050 0.000 0.768 193 L CB -0.227 41.922 42.059 0.150 0.000 0.924 193 L HN -0.095 nan 8.230 nan 0.000 0.444 194 D N -0.055 120.314 120.400 -0.052 0.000 2.172 194 D HA -0.203 4.436 4.640 -0.001 0.000 0.196 194 D C 2.241 178.498 176.300 -0.072 0.000 0.999 194 D CA 1.285 55.225 54.000 -0.099 0.000 0.856 194 D CB -0.073 40.691 40.800 -0.061 0.000 0.934 194 D HN 0.385 nan 8.370 nan 0.000 0.453 195 R N -0.295 120.185 120.500 -0.032 0.000 2.075 195 R HA 0.067 4.406 4.340 -0.001 0.000 0.232 195 R C 2.399 178.685 176.300 -0.024 0.000 1.126 195 R CA 0.762 56.850 56.100 -0.021 0.000 0.963 195 R CB -0.280 30.018 30.300 -0.003 0.000 0.858 195 R HN 0.275 nan 8.270 nan 0.000 0.435 196 M N 0.252 119.838 119.600 -0.023 0.000 2.319 196 M HA -0.075 4.404 4.480 -0.001 0.000 0.265 196 M C 1.934 178.215 176.300 -0.031 0.000 1.068 196 M CA 1.671 56.960 55.300 -0.018 0.000 1.118 196 M CB -0.024 32.572 32.600 -0.006 0.000 1.395 196 M HN 0.295 nan 8.290 nan 0.000 0.435 197 T N -4.781 109.733 114.554 -0.067 0.000 3.026 197 T HA 0.152 4.501 4.350 -0.001 0.000 0.245 197 T C 0.800 175.446 174.700 -0.090 0.000 1.004 197 T CA 0.403 62.448 62.100 -0.091 0.000 1.069 197 T CB 0.070 68.821 68.868 -0.195 0.000 1.005 197 T HN 0.226 nan 8.240 nan 0.000 0.472 198 S N 1.108 116.747 115.700 -0.103 0.000 3.797 198 S HA 0.236 4.705 4.470 -0.001 0.000 0.374 198 S C 0.815 175.362 174.600 -0.088 0.000 0.970 198 S CA 0.800 58.954 58.200 -0.077 0.000 1.177 198 S CB -2.056 61.120 63.200 -0.039 0.000 0.891 198 S HN 1.969 nan 8.310 nan 0.000 0.491 199 G N 0.223 108.921 108.800 -0.170 0.000 2.631 199 G HA2 0.273 4.233 3.960 -0.001 0.000 0.504 199 G HA3 0.273 4.233 3.960 -0.001 0.000 0.504 199 G C -0.550 174.163 174.900 -0.312 0.000 1.306 199 G CA -0.247 44.758 45.100 -0.158 0.000 0.897 199 G HN 1.542 nan 8.290 nan 0.000 0.520 200 F N -1.055 118.896 119.950 0.001 0.000 2.034 200 F HA -0.035 4.491 4.527 -0.001 0.000 0.245 200 F C 0.876 176.671 175.800 -0.009 0.000 1.038 200 F CA 1.018 59.013 58.000 -0.008 0.000 0.899 200 F CB -1.978 37.010 39.000 -0.019 0.000 1.264 200 F HN 1.096 nan 8.300 nan 0.000 0.754 201 Q N 0.958 120.869 119.800 0.185 0.000 2.605 201 Q HA 0.855 5.195 4.340 -0.001 0.000 0.296 201 Q C -0.944 175.099 176.000 0.071 0.000 1.056 201 Q CA -1.603 54.257 55.803 0.094 0.000 0.778 201 Q CB 2.192 30.968 28.738 0.063 0.000 1.497 201 Q HN 0.487 nan 8.270 nan 0.000 0.443 202 R N 0.342 120.868 120.500 0.043 0.000 2.204 202 R HA 0.472 4.811 4.340 -0.001 0.000 0.341 202 R C -0.672 175.639 176.300 0.019 0.000 1.035 202 R CA -0.015 56.102 56.100 0.028 0.000 0.887 202 R CB 0.866 31.179 30.300 0.021 0.000 1.114 202 R HN 0.837 nan 8.270 nan 0.000 0.473 203 S N 0.615 116.323 115.700 0.013 0.000 2.034 203 S HA -0.085 4.384 4.470 -0.001 0.000 0.246 203 S C -0.867 173.737 174.600 0.007 0.000 1.466 203 S CA -0.019 58.185 58.200 0.006 0.000 1.036 203 S CB -0.645 62.559 63.200 0.006 0.000 1.349 203 S HN 0.652 nan 8.310 nan 0.000 0.685 204 D N 1.323 121.732 120.400 0.015 0.000 2.181 204 D HA 0.602 5.241 4.640 -0.001 0.000 0.248 204 D C -0.301 175.996 176.300 -0.005 0.000 1.020 204 D CA -0.374 53.637 54.000 0.017 0.000 0.891 204 D CB 1.182 42.011 40.800 0.049 0.000 1.187 204 D HN 0.236 nan 8.370 nan 0.000 0.443 205 L N 2.272 123.488 121.223 -0.011 0.000 2.280 205 L HA 0.521 4.860 4.340 -0.001 0.000 0.287 205 L C -1.329 175.523 176.870 -0.031 0.000 1.023 205 L CA -0.247 54.574 54.840 -0.032 0.000 0.819 205 L CB 0.583 42.624 42.059 -0.030 0.000 1.212 205 L HN 0.298 nan 8.230 nan 0.000 0.420 206 I N 6.508 127.040 120.570 -0.063 0.000 2.339 206 I HA 0.399 4.568 4.170 -0.001 0.000 0.290 206 I C -0.256 175.821 176.117 -0.068 0.000 0.994 206 I CA -0.227 61.039 61.300 -0.055 0.000 1.191 206 I CB 1.570 39.496 38.000 -0.124 0.000 1.343 206 I HN 0.616 nan 8.210 nan 0.000 0.458 207 I N 7.650 128.186 120.570 -0.058 0.000 2.355 207 I HA 0.430 4.599 4.170 -0.001 0.000 0.288 207 I C -0.986 175.072 176.117 -0.098 0.000 0.999 207 I CA -0.633 60.625 61.300 -0.070 0.000 1.163 207 I CB 0.905 38.861 38.000 -0.072 0.000 1.316 207 I HN 0.225 nan 8.210 nan 0.000 0.454 208 V N 8.006 127.897 119.914 -0.039 0.000 2.328 208 V HA 0.648 4.768 4.120 -0.001 0.000 0.278 208 V C 0.458 176.543 176.094 -0.015 0.000 1.021 208 V CA -0.412 61.883 62.300 -0.008 0.000 0.838 208 V CB 0.776 32.698 31.823 0.166 0.000 0.999 208 V HN 0.809 nan 8.190 nan 0.000 0.447 209 A N 4.180 126.947 122.820 -0.088 0.000 2.340 209 A HA 1.041 5.360 4.320 -0.001 0.000 0.331 209 A C -0.092 177.599 177.584 0.178 0.000 1.140 209 A CA -0.140 51.929 52.037 0.054 0.000 0.801 209 A CB 1.721 20.779 19.000 0.097 0.000 1.234 209 A HN 1.678 nan 8.150 nan 0.000 0.469 210 A N 1.584 124.492 122.820 0.146 0.000 2.590 210 A HA 0.615 4.934 4.320 -0.001 0.000 0.296 210 A C -0.450 177.169 177.584 0.058 0.000 1.050 210 A CA -0.833 51.275 52.037 0.119 0.000 0.697 210 A CB 0.773 19.812 19.000 0.065 0.000 1.277 210 A HN 0.813 nan 8.150 nan 0.000 0.411 211 R N 0.689 121.219 120.500 0.050 0.000 2.811 211 R HA 0.243 4.583 4.340 -0.001 0.000 0.265 211 R C -2.352 173.937 176.300 -0.019 0.000 1.026 211 R CA -0.953 55.156 56.100 0.016 0.000 1.142 211 R CB -0.340 29.972 30.300 0.019 0.000 1.027 211 R HN 0.429 nan 8.270 nan 0.000 0.465 212 P HA -0.078 nan 4.420 nan 0.000 0.264 212 P C -0.229 177.046 177.300 -0.041 0.000 1.179 212 P CA 0.726 63.792 63.100 -0.057 0.000 0.763 212 P CB 0.377 32.051 31.700 -0.042 0.000 0.806 213 S N -0.177 115.497 115.700 -0.043 0.000 3.587 213 S HA -0.134 4.336 4.470 -0.001 0.000 0.337 213 S C 1.074 175.643 174.600 -0.051 0.000 1.119 213 S CA 0.712 58.894 58.200 -0.031 0.000 0.976 213 S CB -1.779 61.409 63.200 -0.020 0.000 0.922 213 S HN 0.362 nan 8.310 nan 0.000 0.503 214 V N -0.669 119.212 119.914 -0.056 0.000 2.685 214 V HA 0.361 4.481 4.120 -0.001 0.000 0.244 214 V C 1.841 177.854 176.094 -0.136 0.000 1.054 214 V CA 1.578 63.824 62.300 -0.091 0.000 1.076 214 V CB 0.410 32.203 31.823 -0.050 0.000 0.725 214 V HN 1.070 nan 8.190 nan 0.000 0.467 215 G N 0.533 109.311 108.800 -0.036 0.000 2.363 215 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.213 215 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.213 215 G C 0.609 175.645 174.900 0.227 0.000 1.028 215 G CA 0.263 45.399 45.100 0.060 0.000 0.822 215 G HN 0.504 nan 8.290 nan 0.000 0.536 216 K N -0.240 120.237 120.400 0.129 0.000 2.097 216 K HA -0.003 4.317 4.320 -0.001 0.000 0.206 216 K C 2.099 178.831 176.600 0.220 0.000 1.049 216 K CA 2.275 58.664 56.287 0.170 0.000 0.933 216 K CB -0.628 31.927 32.500 0.092 0.000 0.717 216 K HN 0.185 nan 8.250 nan 0.000 0.442 217 T N 1.191 115.846 114.554 0.168 0.000 2.668 217 T HA -0.059 4.290 4.350 -0.001 0.000 0.262 217 T C 2.216 177.051 174.700 0.225 0.000 1.045 217 T CA 1.363 63.560 62.100 0.163 0.000 1.152 217 T CB -0.608 68.335 68.868 0.125 0.000 0.864 217 T HN 0.416 nan 8.240 nan 0.000 0.419 218 A N 0.918 123.918 122.820 0.300 0.000 2.084 218 A HA -0.074 4.245 4.320 -0.001 0.000 0.221 218 A C 1.975 179.908 177.584 0.582 0.000 1.161 218 A CA 1.397 53.683 52.037 0.415 0.000 0.653 218 A CB -0.919 18.375 19.000 0.490 0.000 0.802 218 A HN 0.496 nan 8.150 nan 0.000 0.457 219 F N 0.558 120.718 119.950 0.349 0.000 2.149 219 F HA 0.182 4.708 4.527 -0.001 0.000 0.294 219 F C 2.417 178.301 175.800 0.139 0.000 1.095 219 F CA 0.885 58.954 58.000 0.114 0.000 1.276 219 F CB -0.649 38.168 39.000 -0.305 0.000 1.023 219 F HN 0.202 nan 8.300 nan 0.000 0.480 220 A N 0.840 123.610 122.820 -0.083 0.000 1.969 220 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 220 A C 2.320 179.848 177.584 -0.093 0.000 1.169 220 A CA 1.584 53.498 52.037 -0.206 0.000 0.635 220 A CB -1.184 17.780 19.000 -0.060 0.000 0.810 220 A HN 0.505 nan 8.150 nan 0.000 0.445 221 L N -0.222 121.021 121.223 0.034 0.000 2.083 221 L HA -0.215 4.125 4.340 -0.001 0.000 0.209 221 L C 2.309 179.214 176.870 0.059 0.000 1.083 221 L CA 1.494 56.368 54.840 0.057 0.000 0.752 221 L CB -0.626 41.498 42.059 0.108 0.000 0.899 221 L HN 0.526 nan 8.230 nan 0.000 0.433 222 N N 0.108 118.883 118.700 0.126 0.000 2.188 222 N HA -0.128 4.611 4.740 -0.001 0.000 0.184 222 N C 1.934 177.451 175.510 0.011 0.000 1.018 222 N CA 1.074 54.226 53.050 0.170 0.000 0.858 222 N CB -0.013 38.746 38.487 0.453 0.000 0.989 222 N HN 0.315 nan 8.380 nan 0.000 0.426 223 I N 1.744 122.259 120.570 -0.091 0.000 2.142 223 I HA -0.254 3.916 4.170 -0.001 0.000 0.240 223 I C 2.649 178.697 176.117 -0.115 0.000 1.078 223 I CA 1.033 62.227 61.300 -0.177 0.000 1.343 223 I CB -0.445 37.407 38.000 -0.246 0.000 1.046 223 I HN 0.082 nan 8.210 nan 0.000 0.405 224 A N -0.105 122.661 122.820 -0.089 0.000 1.940 224 A HA -0.306 4.013 4.320 -0.001 0.000 0.219 224 A C 2.325 179.883 177.584 -0.042 0.000 1.176 224 A CA 2.033 54.036 52.037 -0.057 0.000 0.631 224 A CB -0.744 18.232 19.000 -0.039 0.000 0.814 224 A HN 0.539 nan 8.150 nan 0.000 0.446 225 Q N -0.397 119.383 119.800 -0.032 0.000 2.016 225 Q HA -0.205 4.135 4.340 -0.001 0.000 0.200 225 Q C 1.960 177.935 176.000 -0.042 0.000 0.978 225 Q CA 1.824 57.613 55.803 -0.023 0.000 0.833 225 Q CB -0.189 28.554 28.738 0.009 0.000 0.895 225 Q HN 0.838 nan 8.270 nan 0.000 0.427 226 N N -0.597 118.059 118.700 -0.073 0.000 2.043 226 N HA -0.182 4.558 4.740 -0.001 0.000 0.193 226 N C 1.773 177.236 175.510 -0.079 0.000 1.037 226 N CA 1.699 54.688 53.050 -0.103 0.000 0.851 226 N CB -0.126 38.228 38.487 -0.221 0.000 1.027 226 N HN 0.014 nan 8.380 nan 0.000 0.422 227 V N 0.977 120.847 119.914 -0.073 0.000 2.392 227 V HA -0.257 3.863 4.120 -0.001 0.000 0.249 227 V C 2.217 178.295 176.094 -0.027 0.000 1.059 227 V CA 1.977 64.253 62.300 -0.040 0.000 1.051 227 V CB -0.959 30.850 31.823 -0.024 0.000 0.658 227 V HN 0.413 nan 8.190 nan 0.000 0.455 228 A N 0.739 123.541 122.820 -0.030 0.000 1.855 228 A HA -0.154 4.165 4.320 -0.001 0.000 0.213 228 A C 2.500 180.067 177.584 -0.028 0.000 1.195 228 A CA 2.121 54.143 52.037 -0.026 0.000 0.610 228 A CB -0.973 18.006 19.000 -0.036 0.000 0.837 228 A HN 0.590 nan 8.150 nan 0.000 0.444 229 T N -2.375 112.160 114.554 -0.031 0.000 2.904 229 T HA 0.023 4.372 4.350 -0.001 0.000 0.267 229 T C 1.695 176.380 174.700 -0.024 0.000 1.059 229 T CA 1.548 63.631 62.100 -0.027 0.000 1.137 229 T CB -0.100 68.753 68.868 -0.025 0.000 0.879 229 T HN 0.460 nan 8.240 nan 0.000 0.467 230 K N -0.096 120.287 120.400 -0.029 0.000 2.335 230 K HA 0.202 4.521 4.320 -0.001 0.000 0.195 230 K C 2.252 178.839 176.600 -0.021 0.000 1.058 230 K CA 0.561 56.832 56.287 -0.027 0.000 0.988 230 K CB 0.237 32.714 32.500 -0.037 0.000 0.880 230 K HN 0.277 nan 8.250 nan 0.000 0.513 231 T N -0.155 114.388 114.554 -0.020 0.000 3.397 231 T HA 0.054 4.403 4.350 -0.001 0.000 0.197 231 T C -0.065 174.632 174.700 -0.006 0.000 0.837 231 T CA 0.553 62.646 62.100 -0.012 0.000 2.001 231 T CB 0.108 68.971 68.868 -0.009 0.000 1.845 231 T HN 0.104 nan 8.240 nan 0.000 0.444 232 N N 0.862 119.562 118.700 -0.000 0.000 3.856 232 N HA 0.028 4.767 4.740 -0.001 0.000 0.108 232 N C -1.788 173.730 175.510 0.015 0.000 0.827 232 N CA -0.025 53.029 53.050 0.006 0.000 3.281 232 N CB -0.392 38.098 38.487 0.004 0.000 1.226 232 N HN 0.436 nan 8.380 nan 0.000 0.813 233 E N 0.200 120.411 120.200 0.019 0.000 2.281 233 E HA 0.421 4.770 4.350 -0.001 0.000 0.266 233 E C -1.042 175.584 176.600 0.045 0.000 0.893 233 E CA -0.587 55.829 56.400 0.027 0.000 0.798 233 E CB 0.602 30.313 29.700 0.019 0.000 1.245 233 E HN 0.177 nan 8.360 nan 0.000 0.410 234 N N 2.061 120.805 118.700 0.075 0.000 2.492 234 N HA 0.165 4.905 4.740 -0.001 0.000 0.262 234 N C -0.406 175.170 175.510 0.110 0.000 1.202 234 N CA 0.022 53.160 53.050 0.145 0.000 0.926 234 N CB 0.990 39.608 38.487 0.219 0.000 1.078 234 N HN 0.296 nan 8.380 nan 0.000 0.454 235 V N -1.483 118.510 119.914 0.131 0.000 2.628 235 V HA 0.890 5.009 4.120 -0.001 0.000 0.306 235 V C -0.079 176.084 176.094 0.115 0.000 1.045 235 V CA -1.270 61.077 62.300 0.079 0.000 0.905 235 V CB 1.371 33.208 31.823 0.024 0.000 0.997 235 V HN 0.669 nan 8.190 nan 0.000 0.436 236 A N 5.672 128.522 122.820 0.050 0.000 2.287 236 A HA 0.882 5.201 4.320 -0.001 0.000 0.317 236 A C -0.546 177.004 177.584 -0.058 0.000 1.220 236 A CA -0.628 51.398 52.037 -0.018 0.000 0.835 236 A CB 0.486 19.465 19.000 -0.034 0.000 1.180 236 A HN 0.895 nan 8.150 nan 0.000 0.500 237 I N 1.978 122.455 120.570 -0.155 0.000 2.404 237 I HA 0.398 4.567 4.170 -0.001 0.000 0.293 237 I C -1.215 174.730 176.117 -0.285 0.000 0.992 237 I CA -0.331 60.909 61.300 -0.100 0.000 1.149 237 I CB 1.647 39.623 38.000 -0.039 0.000 1.315 237 I HN 0.559 nan 8.210 nan 0.000 0.446 238 F N 3.702 123.662 119.950 0.016 0.000 2.402 238 F HA 0.250 4.776 4.527 -0.001 0.000 0.355 238 F C 0.802 176.617 175.800 0.025 0.000 1.123 238 F CA -0.523 57.486 58.000 0.015 0.000 1.021 238 F CB 1.715 40.715 39.000 0.000 0.000 1.160 238 F HN 0.425 nan 8.300 nan 0.000 0.451 239 S N 4.258 120.047 115.700 0.148 0.000 2.438 239 S HA 0.249 4.718 4.470 -0.001 0.000 0.227 239 S C 1.239 175.908 174.600 0.115 0.000 1.265 239 S CA -0.494 57.779 58.200 0.122 0.000 1.265 239 S CB -0.520 62.728 63.200 0.080 0.000 0.987 239 S HN 0.708 nan 8.310 nan 0.000 0.502 240 L N 0.219 121.511 121.223 0.115 0.000 2.119 240 L HA -0.291 4.048 4.340 -0.001 0.000 0.226 240 L C 2.757 179.663 176.870 0.060 0.000 1.093 240 L CA 2.431 57.307 54.840 0.060 0.000 0.806 240 L CB -0.729 41.319 42.059 -0.018 0.000 0.902 240 L HN 0.628 nan 8.230 nan 0.000 0.444 241 E N 0.520 120.788 120.200 0.113 0.000 2.012 241 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 241 E C 1.157 177.821 176.600 0.107 0.000 0.977 241 E CA 0.512 56.999 56.400 0.146 0.000 0.832 241 E CB 0.013 29.886 29.700 0.287 0.000 0.790 241 E HN 0.386 nan 8.360 nan 0.000 0.466 242 M N 1.241 120.906 119.600 0.109 0.000 2.242 242 M HA 0.205 4.684 4.480 -0.001 0.000 0.344 242 M C 0.247 176.583 176.300 0.060 0.000 1.140 242 M CA -0.532 54.815 55.300 0.078 0.000 1.160 242 M CB 1.261 33.906 32.600 0.076 0.000 1.491 242 M HN -0.009 nan 8.290 nan 0.000 0.459 243 S N 2.370 118.097 115.700 0.045 0.000 2.576 243 S HA 0.345 4.814 4.470 -0.001 0.000 0.272 243 S C 1.039 175.656 174.600 0.028 0.000 1.352 243 S CA -0.305 57.915 58.200 0.033 0.000 1.021 243 S CB 0.847 64.062 63.200 0.026 0.000 0.887 243 S HN 0.922 nan 8.310 nan 0.000 0.542 244 A N 0.946 123.777 122.820 0.019 0.000 2.066 244 A HA 0.006 4.325 4.320 -0.001 0.000 0.218 244 A C 2.091 179.678 177.584 0.005 0.000 1.157 244 A CA 1.117 53.159 52.037 0.008 0.000 0.670 244 A CB -0.623 18.377 19.000 -0.001 0.000 0.804 244 A HN 0.871 nan 8.150 nan 0.000 0.453 245 Q N -1.460 118.345 119.800 0.007 0.000 2.392 245 Q HA 0.054 4.393 4.340 -0.001 0.000 0.219 245 Q C 1.985 177.989 176.000 0.007 0.000 0.895 245 Q CA 0.675 56.480 55.803 0.004 0.000 0.929 245 Q CB 0.098 28.837 28.738 0.002 0.000 1.077 245 Q HN 0.766 nan 8.270 nan 0.000 0.532 246 Q N 0.587 120.395 119.800 0.014 0.000 2.435 246 Q HA -0.047 4.293 4.340 -0.001 0.000 0.207 246 Q C 1.643 177.658 176.000 0.025 0.000 0.956 246 Q CA 0.453 56.267 55.803 0.018 0.000 0.917 246 Q CB 0.285 29.036 28.738 0.023 0.000 0.997 246 Q HN 0.467 nan 8.270 nan 0.000 0.497 247 L N -0.572 120.666 121.223 0.025 0.000 2.162 247 L HA -0.046 4.293 4.340 -0.001 0.000 0.205 247 L C 2.059 178.943 176.870 0.023 0.000 1.086 247 L CA 0.436 55.294 54.840 0.032 0.000 0.778 247 L CB -0.056 42.021 42.059 0.029 0.000 0.928 247 L HN 0.001 nan 8.230 nan 0.000 0.446 248 V N 1.083 121.003 119.914 0.010 0.000 2.261 248 V HA -0.337 3.782 4.120 -0.001 0.000 0.246 248 V C 2.585 178.683 176.094 0.006 0.000 1.047 248 V CA 2.497 64.798 62.300 0.002 0.000 1.015 248 V CB -0.478 31.340 31.823 -0.009 0.000 0.642 248 V HN 0.623 nan 8.190 nan 0.000 0.446 249 M N -0.801 118.801 119.600 0.004 0.000 2.279 249 M HA -0.129 4.351 4.480 -0.001 0.000 0.264 249 M C 2.118 178.428 176.300 0.017 0.000 1.062 249 M CA 1.738 57.039 55.300 0.002 0.000 1.099 249 M CB -0.716 31.878 32.600 -0.010 0.000 1.394 249 M HN 0.025 nan 8.290 nan 0.000 0.426 250 R N 1.227 121.744 120.500 0.028 0.000 2.237 250 R HA 0.003 4.342 4.340 -0.001 0.000 0.219 250 R C 2.085 178.422 176.300 0.061 0.000 1.080 250 R CA 1.535 57.664 56.100 0.049 0.000 0.995 250 R CB -0.249 30.089 30.300 0.063 0.000 0.875 250 R HN 0.691 nan 8.270 nan 0.000 0.462 251 M N -2.492 117.136 119.600 0.047 0.000 2.367 251 M HA 0.143 4.622 4.480 -0.001 0.000 0.256 251 M C 1.390 177.709 176.300 0.032 0.000 1.091 251 M CA 0.716 56.044 55.300 0.048 0.000 1.049 251 M CB 0.258 32.882 32.600 0.039 0.000 1.406 251 M HN -0.035 nan 8.290 nan 0.000 0.498 252 L N 0.455 121.691 121.223 0.021 0.000 2.072 252 L HA -0.110 4.229 4.340 -0.001 0.000 0.205 252 L C 2.454 179.340 176.870 0.027 0.000 1.079 252 L CA 1.032 55.880 54.840 0.013 0.000 0.752 252 L CB -0.361 41.699 42.059 0.000 0.000 0.906 252 L HN 0.544 nan 8.230 nan 0.000 0.436 253 C N -0.345 118.979 119.300 0.039 0.000 2.429 253 C HA -0.164 4.296 4.460 -0.001 0.000 0.277 253 C C 3.055 178.108 174.990 0.105 0.000 1.262 253 C CA 0.791 59.855 59.018 0.076 0.000 1.733 253 C CB -0.946 26.828 27.740 0.056 0.000 2.010 253 C HN 0.625 nan 8.230 nan 0.000 0.483 254 A N -0.399 122.467 122.820 0.077 0.000 2.024 254 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 254 A C 1.762 179.365 177.584 0.032 0.000 1.164 254 A CA 1.972 54.054 52.037 0.075 0.000 0.643 254 A CB -0.300 18.758 19.000 0.097 0.000 0.806 254 A HN 0.772 nan 8.150 nan 0.000 0.451 255 E N -1.383 118.826 120.200 0.014 0.000 3.388 255 E HA 0.348 4.697 4.350 -0.001 0.000 0.390 255 E C 1.588 178.150 176.600 -0.064 0.000 0.432 255 E CA 0.226 56.614 56.400 -0.020 0.000 2.109 255 E CB -0.268 29.427 29.700 -0.008 0.000 2.195 255 E HN 0.239 nan 8.360 nan 0.000 0.488 256 G N 1.146 109.922 108.800 -0.040 0.000 3.258 256 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.201 256 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.201 256 G C -0.257 174.577 174.900 -0.109 0.000 1.178 256 G CA 0.974 46.041 45.100 -0.054 0.000 0.816 256 G HN 0.547 nan 8.290 nan 0.000 0.587 257 N N -1.100 117.448 118.700 -0.253 0.000 2.666 257 N HA -0.167 4.572 4.740 -0.001 0.000 0.274 257 N C -0.141 175.403 175.510 0.058 0.000 1.043 257 N CA 1.022 53.607 53.050 -0.775 0.000 0.782 257 N CB -0.852 36.941 38.487 -1.157 0.000 0.912 257 N HN 0.597 nan 8.380 nan 0.000 0.556 258 I N -0.124 120.688 120.570 0.403 0.000 2.493 258 I HA 0.503 4.673 4.170 -0.001 0.000 0.298 258 I C 0.455 176.688 176.117 0.192 0.000 0.998 258 I CA -1.064 60.422 61.300 0.311 0.000 1.137 258 I CB 1.951 40.008 38.000 0.095 0.000 1.310 258 I HN 0.331 nan 8.210 nan 0.000 0.445 259 N N 4.303 123.002 118.700 -0.002 0.000 3.880 259 N HA -0.056 4.683 4.740 -0.001 0.000 0.257 259 N C -0.845 174.514 175.510 -0.253 0.000 1.868 259 N CA 0.688 53.663 53.050 -0.126 0.000 2.168 259 N CB -0.600 37.835 38.487 -0.087 0.000 0.796 259 N HN 0.889 nan 8.380 nan 0.000 0.517 260 A N 3.500 126.208 122.820 -0.187 0.000 2.150 260 A HA 0.212 4.531 4.320 -0.001 0.000 0.191 260 A C 1.398 178.917 177.584 -0.109 0.000 1.591 260 A CA 0.840 52.777 52.037 -0.166 0.000 1.142 260 A CB -0.121 18.776 19.000 -0.172 0.000 1.326 260 A HN 0.492 nan 8.150 nan 0.000 0.470 261 Q N 0.492 120.235 119.800 -0.095 0.000 2.234 261 Q HA -0.087 4.253 4.340 -0.001 0.000 0.206 261 Q C 0.626 176.583 176.000 -0.071 0.000 0.980 261 Q CA 1.579 57.338 55.803 -0.073 0.000 0.869 261 Q CB 0.045 28.745 28.738 -0.063 0.000 0.912 261 Q HN 0.664 nan 8.270 nan 0.000 0.436 262 N N -1.924 116.728 118.700 -0.081 0.000 2.525 262 N HA 0.071 4.810 4.740 -0.001 0.000 0.270 262 N C -0.015 175.433 175.510 -0.102 0.000 1.321 262 N CA -0.417 52.578 53.050 -0.091 0.000 0.797 262 N CB 0.813 39.253 38.487 -0.079 0.000 1.529 262 N HN -0.111 nan 8.380 nan 0.000 0.491 263 L N 2.263 123.421 121.223 -0.108 0.000 2.021 263 L HA -0.064 4.276 4.340 -0.001 0.000 0.215 263 L C 2.362 179.178 176.870 -0.090 0.000 1.074 263 L CA 1.794 56.562 54.840 -0.119 0.000 0.760 263 L CB -0.706 41.294 42.059 -0.099 0.000 0.889 263 L HN 0.620 nan 8.230 nan 0.000 0.433 264 R N -1.297 119.164 120.500 -0.066 0.000 2.103 264 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 264 R C 1.251 177.523 176.300 -0.046 0.000 1.132 264 R CA 1.685 57.757 56.100 -0.047 0.000 0.925 264 R CB -1.070 29.208 30.300 -0.037 0.000 0.842 264 R HN 0.282 nan 8.270 nan 0.000 0.430 265 T N 0.649 115.174 114.554 -0.048 0.000 4.280 265 T HA 0.211 4.561 4.350 -0.001 0.000 0.245 265 T C 1.017 175.691 174.700 -0.044 0.000 1.100 265 T CA 0.393 62.469 62.100 -0.040 0.000 1.137 265 T CB -0.833 68.014 68.868 -0.036 0.000 1.296 265 T HN 0.530 nan 8.240 nan 0.000 0.998 266 G N 4.548 113.323 108.800 -0.042 0.000 2.704 266 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.344 266 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.344 266 G C 0.021 174.884 174.900 -0.061 0.000 1.200 266 G CA 0.715 45.792 45.100 -0.037 0.000 0.962 266 G HN 0.742 nan 8.290 nan 0.000 0.552 267 K N 0.553 120.933 120.400 -0.035 0.000 2.154 267 K HA 0.721 5.040 4.320 -0.001 0.000 0.264 267 K C 0.287 176.847 176.600 -0.068 0.000 1.008 267 K CA -0.065 56.206 56.287 -0.027 0.000 0.937 267 K CB 0.847 33.370 32.500 0.037 0.000 1.002 267 K HN 0.488 nan 8.250 nan 0.000 0.469 268 L N 0.358 121.523 121.223 -0.097 0.000 2.303 268 L HA 0.571 4.910 4.340 -0.001 0.000 0.266 268 L C 0.205 177.086 176.870 0.019 0.000 1.011 268 L CA -1.121 53.628 54.840 -0.150 0.000 0.818 268 L CB 1.914 43.683 42.059 -0.483 0.000 1.326 268 L HN 0.672 nan 8.230 nan 0.000 0.435 269 T N -2.995 111.577 114.554 0.030 0.000 2.902 269 T HA 0.302 4.652 4.350 -0.001 0.000 0.280 269 T C -1.931 172.885 174.700 0.194 0.000 0.992 269 T CA -1.745 60.417 62.100 0.104 0.000 1.015 269 T CB 1.126 70.029 68.868 0.058 0.000 1.044 269 T HN 0.426 nan 8.240 nan 0.000 0.520 270 P HA -0.109 nan 4.420 nan 0.000 0.217 270 P C 1.498 178.900 177.300 0.170 0.000 1.148 270 P CA 1.814 65.034 63.100 0.201 0.000 0.828 270 P CB -0.275 31.488 31.700 0.106 0.000 0.783 271 E N 0.785 121.053 120.200 0.113 0.000 2.106 271 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 271 E C 1.713 178.363 176.600 0.084 0.000 0.984 271 E CA 1.459 57.910 56.400 0.085 0.000 0.806 271 E CB -1.302 28.434 29.700 0.060 0.000 0.750 271 E HN 0.291 nan 8.360 nan 0.000 0.458 272 D N -0.869 119.571 120.400 0.067 0.000 2.103 272 D HA -0.092 4.547 4.640 -0.001 0.000 0.199 272 D C 1.828 178.139 176.300 0.018 0.000 0.978 272 D CA 0.859 54.861 54.000 0.002 0.000 0.829 272 D CB -0.458 40.285 40.800 -0.095 0.000 0.981 272 D HN 0.677 nan 8.370 nan 0.000 0.464 273 W N 1.446 122.753 121.300 0.012 0.000 2.333 273 W HA -0.078 4.581 4.660 -0.001 0.000 0.316 273 W C 2.347 178.870 176.519 0.007 0.000 1.215 273 W CA 1.340 58.691 57.345 0.008 0.000 1.278 273 W CB -0.476 28.988 29.460 0.005 0.000 1.154 273 W HN 0.023 nan 8.180 nan 0.000 0.486 274 G N -0.536 108.429 108.800 0.275 0.000 2.916 274 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.205 274 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.205 274 G C 1.158 176.122 174.900 0.106 0.000 1.163 274 G CA 0.574 45.767 45.100 0.155 0.000 0.821 274 G HN 0.213 nan 8.290 nan 0.000 0.515 275 K N -1.251 119.212 120.400 0.105 0.000 2.418 275 K HA 0.245 4.564 4.320 -0.001 0.000 0.208 275 K C 2.044 178.671 176.600 0.044 0.000 1.261 275 K CA -0.400 55.921 56.287 0.057 0.000 0.874 275 K CB -0.119 32.407 32.500 0.043 0.000 1.451 275 K HN 0.103 nan 8.250 nan 0.000 0.466 276 L N 1.981 123.226 121.223 0.037 0.000 2.051 276 L HA -0.257 4.083 4.340 -0.001 0.000 0.214 276 L C 2.272 179.175 176.870 0.055 0.000 1.076 276 L CA 2.314 57.167 54.840 0.021 0.000 0.758 276 L CB -0.910 41.133 42.059 -0.028 0.000 0.890 276 L HN 0.323 nan 8.230 nan 0.000 0.433 277 T N -0.955 113.660 114.554 0.101 0.000 2.699 277 T HA -0.277 4.072 4.350 -0.001 0.000 0.268 277 T C 1.849 176.580 174.700 0.052 0.000 1.036 277 T CA 2.303 64.460 62.100 0.094 0.000 1.147 277 T CB -0.186 68.750 68.868 0.115 0.000 0.862 277 T HN 0.558 nan 8.240 nan 0.000 0.446 278 M N -0.075 119.550 119.600 0.040 0.000 2.287 278 M HA 0.328 4.808 4.480 -0.001 0.000 0.266 278 M C 2.652 178.959 176.300 0.012 0.000 1.079 278 M CA 1.385 56.698 55.300 0.021 0.000 1.146 278 M CB -0.774 31.834 32.600 0.015 0.000 1.374 278 M HN 0.213 nan 8.290 nan 0.000 0.435 279 A N 1.573 124.399 122.820 0.011 0.000 1.883 279 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 279 A C 2.302 179.887 177.584 0.002 0.000 1.186 279 A CA 2.110 54.149 52.037 0.003 0.000 0.624 279 A CB -0.804 18.198 19.000 0.002 0.000 0.822 279 A HN 0.574 nan 8.150 nan 0.000 0.444 280 M N -0.828 118.778 119.600 0.010 0.000 2.080 280 M HA -0.147 4.332 4.480 -0.001 0.000 0.260 280 M C 2.356 178.657 176.300 0.003 0.000 1.068 280 M CA 1.608 56.913 55.300 0.008 0.000 1.109 280 M CB -0.725 31.889 32.600 0.023 0.000 1.342 280 M HN 0.550 nan 8.290 nan 0.000 0.405 281 G N 0.056 108.862 108.800 0.009 0.000 2.459 281 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 281 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 281 G C 1.587 176.483 174.900 -0.006 0.000 1.183 281 G CA 1.491 46.593 45.100 0.003 0.000 0.776 281 G HN 0.579 nan 8.290 nan 0.000 0.552 282 S N 0.357 116.053 115.700 -0.006 0.000 2.368 282 S HA 0.004 4.473 4.470 -0.001 0.000 0.224 282 S C 2.178 176.767 174.600 -0.019 0.000 1.029 282 S CA 1.214 59.407 58.200 -0.012 0.000 0.988 282 S CB -0.350 62.844 63.200 -0.010 0.000 0.838 282 S HN 0.140 nan 8.310 nan 0.000 0.462 283 L N 1.658 122.869 121.223 -0.020 0.000 2.478 283 L HA 0.281 4.621 4.340 -0.001 0.000 0.223 283 L C 2.432 179.278 176.870 -0.041 0.000 1.140 283 L CA 0.782 55.604 54.840 -0.030 0.000 0.842 283 L CB -0.518 41.526 42.059 -0.024 0.000 0.953 283 L HN 0.414 nan 8.230 nan 0.000 0.452 284 S N -0.693 114.988 115.700 -0.033 0.000 2.481 284 S HA -0.023 4.446 4.470 -0.001 0.000 0.231 284 S C 1.499 176.071 174.600 -0.046 0.000 0.996 284 S CA 0.982 59.160 58.200 -0.037 0.000 0.942 284 S CB -0.214 62.973 63.200 -0.021 0.000 0.768 284 S HN 0.618 nan 8.310 nan 0.000 0.520 285 N N 0.838 119.513 118.700 -0.042 0.000 2.197 285 N HA 0.256 4.996 4.740 -0.001 0.000 0.201 285 N C 0.397 175.876 175.510 -0.052 0.000 1.148 285 N CA 0.260 53.285 53.050 -0.041 0.000 0.883 285 N CB 0.331 38.803 38.487 -0.026 0.000 1.012 285 N HN 0.324 nan 8.380 nan 0.000 0.507 286 A N 0.579 123.362 122.820 -0.061 0.000 2.429 286 A HA 0.448 4.767 4.320 -0.001 0.000 0.242 286 A C 1.161 178.680 177.584 -0.109 0.000 1.088 286 A CA 0.318 52.315 52.037 -0.068 0.000 0.784 286 A CB 0.022 18.985 19.000 -0.063 0.000 1.038 286 A HN 0.209 nan 8.150 nan 0.000 0.501 287 G N 0.546 109.295 108.800 -0.086 0.000 3.882 287 G HA2 0.459 4.418 3.960 -0.001 0.000 0.283 287 G HA3 0.459 4.418 3.960 -0.001 0.000 0.283 287 G C -0.072 174.737 174.900 -0.151 0.000 1.283 287 G CA -0.259 44.781 45.100 -0.099 0.000 1.402 287 G HN 0.555 nan 8.290 nan 0.000 0.618 288 I N 0.637 121.049 120.570 -0.264 0.000 2.365 288 I HA 0.340 4.509 4.170 -0.001 0.000 0.291 288 I C -0.676 175.170 176.117 -0.452 0.000 1.004 288 I CA -0.738 60.434 61.300 -0.214 0.000 1.311 288 I CB 1.092 39.009 38.000 -0.138 0.000 1.401 288 I HN 0.113 nan 8.210 nan 0.000 0.491 289 Y N 6.197 126.446 120.300 -0.084 0.000 2.376 289 Y HA 0.633 5.182 4.550 -0.001 0.000 0.340 289 Y C -0.118 175.685 175.900 -0.161 0.000 0.965 289 Y CA -0.743 57.290 58.100 -0.112 0.000 1.078 289 Y CB 1.474 39.862 38.460 -0.120 0.000 1.193 289 Y HN 0.289 nan 8.280 nan 0.000 0.452 290 I N 1.757 122.309 120.570 -0.030 0.000 2.693 290 I HA 0.515 4.684 4.170 -0.001 0.000 0.303 290 I C -1.192 174.842 176.117 -0.138 0.000 1.025 290 I CA -0.790 60.450 61.300 -0.101 0.000 1.086 290 I CB 2.291 40.254 38.000 -0.061 0.000 1.268 290 I HN 0.527 nan 8.210 nan 0.000 0.440 291 D N 2.508 122.788 120.400 -0.200 0.000 2.478 291 D HA 0.175 4.814 4.640 -0.001 0.000 0.240 291 D C -0.565 175.719 176.300 -0.026 0.000 1.364 291 D CA -0.447 53.470 54.000 -0.139 0.000 0.987 291 D CB 0.999 41.647 40.800 -0.253 0.000 1.328 291 D HN 0.586 nan 8.370 nan 0.000 0.584 292 D N 2.140 122.546 120.400 0.010 0.000 2.358 292 D HA 0.013 4.652 4.640 -0.001 0.000 0.224 292 D C -0.180 176.153 176.300 0.054 0.000 1.123 292 D CA -0.219 53.805 54.000 0.041 0.000 0.833 292 D CB -0.330 40.487 40.800 0.029 0.000 0.946 292 D HN 0.217 nan 8.370 nan 0.000 0.505 293 T N 3.572 118.166 114.554 0.066 0.000 2.778 293 T HA -0.005 4.345 4.350 -0.001 0.000 0.282 293 T C -1.315 173.417 174.700 0.053 0.000 0.983 293 T CA -0.748 61.389 62.100 0.061 0.000 1.193 293 T CB 0.934 69.847 68.868 0.075 0.000 0.938 293 T HN 0.030 nan 8.240 nan 0.000 0.523 294 P HA -0.219 nan 4.420 nan 0.000 0.223 294 P C 0.367 177.674 177.300 0.010 0.000 1.073 294 P CA 1.678 64.791 63.100 0.022 0.000 1.008 294 P CB -0.008 31.701 31.700 0.014 0.000 0.760 295 S N -1.913 113.787 115.700 0.001 0.000 2.614 295 S HA 0.562 5.031 4.470 -0.001 0.000 0.259 295 S C -0.339 174.247 174.600 -0.023 0.000 1.118 295 S CA -0.990 57.195 58.200 -0.025 0.000 1.065 295 S CB -0.173 63.000 63.200 -0.044 0.000 1.121 295 S HN 0.235 nan 8.310 nan 0.000 0.458 296 I N 0.220 120.774 120.570 -0.027 0.000 2.607 296 I HA 0.728 4.897 4.170 -0.001 0.000 0.305 296 I C 0.177 176.254 176.117 -0.068 0.000 0.995 296 I CA -1.496 59.785 61.300 -0.031 0.000 1.148 296 I CB 1.501 39.500 38.000 -0.003 0.000 1.323 296 I HN 0.688 nan 8.210 nan 0.000 0.461 297 R N 3.242 123.705 120.500 -0.060 0.000 2.615 297 R HA 0.345 4.684 4.340 -0.001 0.000 0.270 297 R C 0.591 176.831 176.300 -0.101 0.000 1.081 297 R CA -0.829 55.228 56.100 -0.072 0.000 1.154 297 R CB 0.557 30.827 30.300 -0.051 0.000 1.063 297 R HN 0.564 nan 8.270 nan 0.000 0.519 298 V N 1.159 121.010 119.914 -0.104 0.000 2.255 298 V HA -0.326 3.793 4.120 -0.001 0.000 0.247 298 V C 2.577 178.602 176.094 -0.116 0.000 1.051 298 V CA 2.563 64.786 62.300 -0.127 0.000 1.018 298 V CB -1.002 30.762 31.823 -0.099 0.000 0.641 298 V HN 1.046 nan 8.190 nan 0.000 0.445 299 S N -0.157 115.496 115.700 -0.078 0.000 2.423 299 S HA -0.304 4.165 4.470 -0.001 0.000 0.238 299 S C 1.553 176.121 174.600 -0.053 0.000 1.028 299 S CA 1.976 60.141 58.200 -0.059 0.000 1.000 299 S CB -0.570 62.605 63.200 -0.043 0.000 0.797 299 S HN 0.673 nan 8.310 nan 0.000 0.487 300 D N 1.061 121.426 120.400 -0.059 0.000 2.271 300 D HA 0.233 4.873 4.640 -0.001 0.000 0.206 300 D C 1.925 178.206 176.300 -0.031 0.000 0.967 300 D CA 0.524 54.506 54.000 -0.029 0.000 0.867 300 D CB -0.123 40.672 40.800 -0.010 0.000 0.960 300 D HN 0.438 nan 8.370 nan 0.000 0.509 301 I N 1.069 121.537 120.570 -0.171 0.000 2.179 301 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 301 I C 2.694 178.740 176.117 -0.120 0.000 1.088 301 I CA 0.927 61.998 61.300 -0.383 0.000 1.357 301 I CB -0.195 37.369 38.000 -0.727 0.000 1.051 301 I HN -0.084 nan 8.210 nan 0.000 0.409 302 R N 1.387 121.823 120.500 -0.108 0.000 2.081 302 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 302 R C 2.341 178.632 176.300 -0.014 0.000 1.131 302 R CA 1.650 57.717 56.100 -0.054 0.000 0.960 302 R CB -0.222 30.042 30.300 -0.061 0.000 0.856 302 R HN 0.339 nan 8.270 nan 0.000 0.436 303 A N 1.132 123.947 122.820 -0.009 0.000 1.898 303 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 303 A C 2.000 179.596 177.584 0.021 0.000 1.181 303 A CA 1.402 53.440 52.037 0.002 0.000 0.620 303 A CB -0.269 18.731 19.000 -0.001 0.000 0.819 303 A HN 0.331 nan 8.150 nan 0.000 0.442 304 K N -0.825 119.611 120.400 0.061 0.000 2.025 304 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 304 K C 2.063 178.698 176.600 0.058 0.000 1.049 304 K CA 1.395 57.728 56.287 0.077 0.000 0.933 304 K CB -0.423 32.173 32.500 0.160 0.000 0.714 304 K HN 0.537 nan 8.250 nan 0.000 0.438 305 C N 0.620 119.988 119.300 0.113 0.000 2.422 305 C HA -0.059 4.400 4.460 -0.001 0.000 0.279 305 C C 2.643 177.634 174.990 0.003 0.000 1.305 305 C CA 0.487 59.547 59.018 0.070 0.000 1.757 305 C CB -0.780 27.026 27.740 0.109 0.000 1.962 305 C HN 0.439 nan 8.230 nan 0.000 0.499 306 R N 0.553 121.054 120.500 0.001 0.000 2.073 306 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 306 R C 2.429 178.713 176.300 -0.028 0.000 1.134 306 R CA 1.373 57.464 56.100 -0.015 0.000 0.952 306 R CB -0.176 30.117 30.300 -0.013 0.000 0.850 306 R HN 0.532 nan 8.270 nan 0.000 0.433 307 R N -0.037 120.444 120.500 -0.031 0.000 2.115 307 R HA -0.107 4.232 4.340 -0.001 0.000 0.230 307 R C 2.199 178.457 176.300 -0.071 0.000 1.111 307 R CA 0.841 56.916 56.100 -0.042 0.000 0.976 307 R CB -0.255 30.024 30.300 -0.036 0.000 0.870 307 R HN 0.146 nan 8.270 nan 0.000 0.445 308 L N 1.423 122.585 121.223 -0.102 0.000 2.156 308 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 308 L C 2.117 178.904 176.870 -0.139 0.000 1.095 308 L CA 1.704 56.437 54.840 -0.179 0.000 0.770 308 L CB -0.248 41.647 42.059 -0.274 0.000 0.914 308 L HN -0.028 nan 8.230 nan 0.000 0.439 309 K N -0.762 119.587 120.400 -0.086 0.000 2.057 309 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 309 K C 1.951 178.524 176.600 -0.045 0.000 1.049 309 K CA 1.823 58.076 56.287 -0.057 0.000 0.931 309 K CB -0.007 32.471 32.500 -0.036 0.000 0.714 309 K HN 0.515 nan 8.250 nan 0.000 0.440 310 Q N -0.376 119.399 119.800 -0.042 0.000 2.245 310 Q HA -0.098 4.242 4.340 -0.001 0.000 0.201 310 Q C 1.620 177.601 176.000 -0.032 0.000 0.955 310 Q CA 0.992 56.776 55.803 -0.031 0.000 0.870 310 Q CB 0.244 28.966 28.738 -0.026 0.000 0.945 310 Q HN 0.363 nan 8.270 nan 0.000 0.461 311 E N -0.812 119.361 120.200 -0.045 0.000 2.364 311 E HA 0.039 4.389 4.350 -0.001 0.000 0.196 311 E C 0.872 177.452 176.600 -0.033 0.000 0.990 311 E CA 0.483 56.860 56.400 -0.038 0.000 0.886 311 E CB 0.512 30.184 29.700 -0.046 0.000 0.866 311 E HN 0.096 nan 8.360 nan 0.000 0.493 312 S N -2.073 113.598 115.700 -0.048 0.000 2.918 312 S HA 0.364 4.833 4.470 -0.001 0.000 0.264 312 S C 0.620 175.216 174.600 -0.007 0.000 1.078 312 S CA 0.103 58.290 58.200 -0.021 0.000 0.918 312 S CB 1.767 64.952 63.200 -0.025 0.000 0.882 312 S HN 0.392 nan 8.310 nan 0.000 0.466 313 G N 0.820 109.602 108.800 -0.031 0.000 2.191 313 G HA2 0.213 4.172 3.960 -0.001 0.000 0.090 313 G HA3 0.213 4.172 3.960 -0.001 0.000 0.090 313 G C -0.815 174.073 174.900 -0.021 0.000 1.980 313 G CA -0.169 44.924 45.100 -0.012 0.000 1.116 313 G HN 0.643 nan 8.290 nan 0.000 0.313 314 L N 0.363 121.579 121.223 -0.012 0.000 0.607 314 L HA 0.047 4.386 4.340 -0.001 0.000 0.357 314 L C 0.893 177.766 176.870 0.006 0.000 1.004 314 L CA 1.065 55.899 54.840 -0.011 0.000 1.222 314 L CB -0.723 41.315 42.059 -0.034 0.000 0.163 314 L HN 1.714 nan 8.230 nan 0.000 0.130 315 G N 4.209 113.017 108.800 0.014 0.000 2.408 315 G HA2 0.336 4.296 3.960 -0.001 0.000 0.190 315 G HA3 0.336 4.296 3.960 -0.001 0.000 0.190 315 G C 0.039 174.942 174.900 0.006 0.000 1.377 315 G CA 0.163 45.271 45.100 0.013 0.000 0.690 315 G HN 0.327 nan 8.290 nan 0.000 1.014 316 M N 1.197 120.799 119.600 0.003 0.000 2.386 316 M HA 0.512 4.992 4.480 -0.001 0.000 0.293 316 M C -1.724 174.578 176.300 0.004 0.000 1.120 316 M CA -0.474 54.814 55.300 -0.019 0.000 0.909 316 M CB 3.120 35.691 32.600 -0.047 0.000 1.661 316 M HN -0.107 nan 8.290 nan 0.000 0.452 317 I N 3.509 124.081 120.570 0.004 0.000 2.354 317 I HA 0.348 4.518 4.170 -0.001 0.000 0.286 317 I C -0.651 175.490 176.117 0.040 0.000 1.007 317 I CA -0.794 60.549 61.300 0.072 0.000 1.167 317 I CB 1.443 39.498 38.000 0.092 0.000 1.320 317 I HN 0.269 nan 8.210 nan 0.000 0.458 318 V N 7.799 127.759 119.914 0.077 0.000 2.275 318 V HA 0.375 4.494 4.120 -0.001 0.000 0.272 318 V C 0.273 176.455 176.094 0.146 0.000 1.028 318 V CA -0.390 61.935 62.300 0.041 0.000 0.810 318 V CB 0.864 32.681 31.823 -0.010 0.000 1.043 318 V HN 0.505 nan 8.190 nan 0.000 0.453 319 I N 3.296 123.937 120.570 0.117 0.000 2.395 319 I HA 0.292 4.461 4.170 -0.001 0.000 0.289 319 I C 0.233 176.424 176.117 0.123 0.000 1.023 319 I CA -0.113 61.271 61.300 0.140 0.000 1.350 319 I CB 1.064 39.056 38.000 -0.012 0.000 1.409 319 I HN 0.458 nan 8.210 nan 0.000 0.507 320 D N 5.185 125.683 120.400 0.165 0.000 2.255 320 D HA 0.146 4.785 4.640 -0.001 0.000 0.249 320 D C -0.495 175.902 176.300 0.162 0.000 1.078 320 D CA -0.150 53.960 54.000 0.183 0.000 0.896 320 D CB 0.604 41.524 40.800 0.200 0.000 1.194 320 D HN 0.319 nan 8.370 nan 0.000 0.429 321 Y N 1.625 121.951 120.300 0.044 0.000 3.121 321 Y HA -0.172 4.378 4.550 -0.001 0.000 0.357 321 Y C 1.061 176.969 175.900 0.013 0.000 1.250 321 Y CA -0.281 57.836 58.100 0.029 0.000 1.594 321 Y CB 0.155 38.638 38.460 0.037 0.000 1.145 321 Y HN 0.475 nan 8.280 nan 0.000 0.604 322 L N 2.119 123.377 121.223 0.058 0.000 1.989 322 L HA -0.287 4.053 4.340 -0.001 0.000 0.211 322 L C 2.269 179.094 176.870 -0.074 0.000 1.071 322 L CA 1.643 56.470 54.840 -0.022 0.000 0.749 322 L CB -0.349 41.723 42.059 0.022 0.000 0.890 322 L HN 0.850 nan 8.230 nan 0.000 0.431 323 Q N -0.490 119.304 119.800 -0.008 0.000 2.376 323 Q HA -0.216 4.123 4.340 -0.001 0.000 0.211 323 Q C 1.746 177.650 176.000 -0.160 0.000 0.986 323 Q CA 1.165 56.958 55.803 -0.017 0.000 0.886 323 Q CB -0.443 28.376 28.738 0.135 0.000 0.927 323 Q HN 0.499 nan 8.270 nan 0.000 0.457 324 L N -0.051 120.942 121.223 -0.383 0.000 2.693 324 L HA 0.347 4.686 4.340 -0.001 0.000 0.235 324 L C 0.421 177.136 176.870 -0.258 0.000 1.127 324 L CA -0.237 54.336 54.840 -0.445 0.000 0.914 324 L CB 0.264 41.748 42.059 -0.960 0.000 1.193 324 L HN 0.150 nan 8.230 nan 0.000 0.502 325 I N 0.614 121.071 120.570 -0.189 0.000 2.612 325 I HA 0.131 4.300 4.170 -0.001 0.000 0.295 325 I C -0.202 175.856 176.117 -0.098 0.000 1.011 325 I CA -0.280 60.941 61.300 -0.132 0.000 1.326 325 I CB 1.308 39.231 38.000 -0.128 0.000 1.427 325 I HN 0.270 nan 8.210 nan 0.000 0.537 339 V N 2.157 122.065 119.914 -0.010 0.000 2.626 339 V HA -0.187 3.933 4.120 -0.001 0.000 0.252 339 V C 2.209 178.297 176.094 -0.011 0.000 1.067 339 V CA 2.749 65.041 62.300 -0.012 0.000 1.081 339 V CB -0.250 31.571 31.823 -0.004 0.000 0.686 339 V HN 0.434 nan 8.190 nan 0.000 0.468 340 S N -0.355 115.342 115.700 -0.006 0.000 2.382 340 S HA -0.240 4.229 4.470 -0.001 0.000 0.228 340 S C 1.803 176.396 174.600 -0.011 0.000 1.027 340 S CA 1.725 59.922 58.200 -0.005 0.000 0.991 340 S CB -0.668 62.532 63.200 -0.001 0.000 0.823 340 S HN 0.792 nan 8.310 nan 0.000 0.469 341 E N 0.587 120.779 120.200 -0.013 0.000 2.347 341 E HA 0.100 4.449 4.350 -0.001 0.000 0.196 341 E C 1.792 178.376 176.600 -0.026 0.000 1.008 341 E CA 0.767 57.157 56.400 -0.018 0.000 0.852 341 E CB -0.183 29.507 29.700 -0.017 0.000 0.783 341 E HN 0.619 nan 8.360 nan 0.000 0.505 342 I N -0.196 120.356 120.570 -0.029 0.000 2.429 342 I HA -0.175 3.994 4.170 -0.001 0.000 0.247 342 I C 2.536 178.628 176.117 -0.040 0.000 1.099 342 I CA 0.229 61.505 61.300 -0.041 0.000 1.422 342 I CB -0.112 37.859 38.000 -0.047 0.000 1.112 342 I HN 0.031 nan 8.210 nan 0.000 0.430 343 S N 1.065 116.747 115.700 -0.030 0.000 2.368 343 S HA -0.317 4.152 4.470 -0.001 0.000 0.226 343 S C 2.253 176.837 174.600 -0.027 0.000 1.044 343 S CA 1.982 60.166 58.200 -0.026 0.000 1.062 343 S CB -0.326 62.865 63.200 -0.015 0.000 0.931 343 S HN 0.265 nan 8.310 nan 0.000 0.440 344 R N 0.083 120.569 120.500 -0.023 0.000 2.113 344 R HA -0.115 4.224 4.340 -0.001 0.000 0.244 344 R C 2.665 178.949 176.300 -0.028 0.000 1.142 344 R CA 1.974 58.061 56.100 -0.021 0.000 0.953 344 R CB -0.793 29.496 30.300 -0.018 0.000 0.860 344 R HN 0.462 nan 8.270 nan 0.000 0.438 345 S N -0.105 115.574 115.700 -0.035 0.000 2.406 345 S HA 0.005 4.474 4.470 -0.001 0.000 0.228 345 S C 1.864 176.434 174.600 -0.051 0.000 1.020 345 S CA 0.731 58.905 58.200 -0.043 0.000 0.965 345 S CB -0.057 63.113 63.200 -0.050 0.000 0.798 345 S HN 0.289 nan 8.310 nan 0.000 0.488 346 L N 0.932 122.122 121.223 -0.055 0.000 2.056 346 L HA -0.082 4.258 4.340 -0.001 0.000 0.207 346 L C 2.577 179.419 176.870 -0.046 0.000 1.078 346 L CA 1.423 56.226 54.840 -0.061 0.000 0.749 346 L CB -0.571 41.449 42.059 -0.065 0.000 0.901 346 L HN 0.260 nan 8.230 nan 0.000 0.433 347 K N 1.070 121.449 120.400 -0.035 0.000 2.032 347 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 347 K C 2.031 178.617 176.600 -0.024 0.000 1.048 347 K CA 1.858 58.129 56.287 -0.026 0.000 0.927 347 K CB -0.460 32.028 32.500 -0.019 0.000 0.712 347 K HN 0.203 nan 8.250 nan 0.000 0.441 348 A N 0.676 123.480 122.820 -0.026 0.000 1.933 348 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 348 A C 2.139 179.707 177.584 -0.026 0.000 1.175 348 A CA 1.630 53.653 52.037 -0.024 0.000 0.628 348 A CB -0.784 18.202 19.000 -0.024 0.000 0.814 348 A HN 0.405 nan 8.150 nan 0.000 0.444 349 L N -0.007 121.195 121.223 -0.035 0.000 1.989 349 L HA -0.131 4.208 4.340 -0.001 0.000 0.211 349 L C 2.668 179.522 176.870 -0.027 0.000 1.071 349 L CA 2.476 57.294 54.840 -0.036 0.000 0.749 349 L CB -0.980 41.047 42.059 -0.053 0.000 0.890 349 L HN 0.343 nan 8.230 nan 0.000 0.431 350 A N -0.633 122.171 122.820 -0.027 0.000 1.917 350 A HA -0.291 4.029 4.320 -0.001 0.000 0.219 350 A C 2.479 180.056 177.584 -0.013 0.000 1.182 350 A CA 2.079 54.104 52.037 -0.020 0.000 0.633 350 A CB -0.651 18.335 19.000 -0.022 0.000 0.819 350 A HN 0.497 nan 8.150 nan 0.000 0.448 351 R N -0.433 120.059 120.500 -0.013 0.000 2.092 351 R HA -0.082 4.257 4.340 -0.001 0.000 0.231 351 R C 2.199 178.493 176.300 -0.010 0.000 1.119 351 R CA 1.659 57.753 56.100 -0.009 0.000 0.970 351 R CB -0.284 30.010 30.300 -0.010 0.000 0.864 351 R HN 0.736 nan 8.270 nan 0.000 0.440 352 E N -0.616 119.576 120.200 -0.013 0.000 2.107 352 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 352 E C 0.610 177.204 176.600 -0.011 0.000 0.982 352 E CA 0.866 57.258 56.400 -0.013 0.000 0.809 352 E CB 0.218 29.909 29.700 -0.016 0.000 0.756 352 E HN 0.170 nan 8.360 nan 0.000 0.459 353 L N 1.191 122.407 121.223 -0.011 0.000 2.607 353 L HA 0.130 4.469 4.340 -0.001 0.000 0.228 353 L C -0.169 176.697 176.870 -0.006 0.000 1.123 353 L CA 0.504 55.338 54.840 -0.009 0.000 0.890 353 L CB -0.073 41.981 42.059 -0.009 0.000 1.103 353 L HN 0.032 nan 8.230 nan 0.000 0.468 354 E N -0.242 119.956 120.200 -0.004 0.000 2.197 354 E HA -0.194 4.155 4.350 -0.001 0.000 0.184 354 E C -0.677 175.925 176.600 0.003 0.000 1.439 354 E CA 0.102 56.502 56.400 0.001 0.000 0.688 354 E CB -0.981 28.719 29.700 0.001 0.000 1.090 354 E HN 0.086 nan 8.360 nan 0.000 0.341 355 V N 1.176 121.090 119.914 0.001 0.000 2.891 355 V HA 0.339 4.459 4.120 -0.001 0.000 0.304 355 V C -2.232 173.857 176.094 -0.007 0.000 1.171 355 V CA -1.618 60.683 62.300 0.001 0.000 0.943 355 V CB 2.568 34.389 31.823 -0.002 0.000 1.037 355 V HN 0.092 nan 8.190 nan 0.000 0.427 356 P HA 0.218 nan 4.420 nan 0.000 0.276 356 P C -0.765 176.481 177.300 -0.090 0.000 1.243 356 P CA 0.077 63.152 63.100 -0.041 0.000 0.768 356 P CB 1.209 32.890 31.700 -0.031 0.000 0.856 357 V N 6.294 126.156 119.914 -0.088 0.000 2.370 357 V HA 0.281 4.400 4.120 -0.001 0.000 0.279 357 V C 0.711 176.724 176.094 -0.136 0.000 1.029 357 V CA -0.510 61.737 62.300 -0.089 0.000 0.870 357 V CB 1.042 32.829 31.823 -0.059 0.000 0.984 357 V HN 0.404 nan 8.190 nan 0.000 0.451 358 I N 4.924 125.398 120.570 -0.159 0.000 2.306 358 I HA 0.521 4.690 4.170 -0.001 0.000 0.288 358 I C 0.529 176.597 176.117 -0.082 0.000 1.036 358 I CA -0.208 60.984 61.300 -0.179 0.000 1.221 358 I CB 1.243 39.071 38.000 -0.287 0.000 1.385 358 I HN 0.650 nan 8.210 nan 0.000 0.472 359 A N 8.136 130.921 122.820 -0.059 0.000 2.249 359 A HA 0.665 4.984 4.320 -0.001 0.000 0.314 359 A C -0.305 177.285 177.584 0.010 0.000 1.290 359 A CA -0.468 51.557 52.037 -0.019 0.000 0.893 359 A CB 0.379 19.362 19.000 -0.028 0.000 1.165 359 A HN 0.692 nan 8.150 nan 0.000 0.530 360 L N 1.980 123.236 121.223 0.055 0.000 2.395 360 L HA 0.497 4.836 4.340 -0.001 0.000 0.269 360 L C 0.853 177.797 176.870 0.122 0.000 1.133 360 L CA -0.019 54.875 54.840 0.090 0.000 0.812 360 L CB 1.473 43.607 42.059 0.125 0.000 1.125 360 L HN 0.693 nan 8.230 nan 0.000 0.452 361 S N 1.426 117.186 115.700 0.100 0.000 2.599 361 S HA 0.458 4.928 4.470 -0.001 0.000 0.287 361 S C -1.112 173.550 174.600 0.104 0.000 1.105 361 S CA -0.643 57.629 58.200 0.121 0.000 0.899 361 S CB 1.957 65.202 63.200 0.074 0.000 1.100 361 S HN 0.626 nan 8.310 nan 0.000 0.482 362 Q N 2.219 122.098 119.800 0.131 0.000 2.337 362 Q HA 0.664 5.003 4.340 -0.001 0.000 0.266 362 Q C -1.235 174.820 176.000 0.092 0.000 1.023 362 Q CA -0.705 55.141 55.803 0.072 0.000 0.829 362 Q CB 1.285 30.049 28.738 0.045 0.000 1.306 362 Q HN 0.710 nan 8.270 nan 0.000 0.449 375 P HA 0.512 nan 4.420 nan 0.000 0.328 375 P C -0.732 176.155 177.300 -0.688 0.000 1.288 375 P CA -0.580 62.191 63.100 -0.549 0.000 0.786 375 P CB 1.226 32.535 31.700 -0.651 0.000 1.388 376 M N -3.273 115.864 119.600 -0.772 0.000 3.824 376 M HA 0.341 4.820 4.480 -0.001 0.000 0.386 376 M C 0.073 176.191 176.300 -0.303 0.000 1.714 376 M CA -0.757 54.194 55.300 -0.581 0.000 0.886 376 M CB 0.320 32.756 32.600 -0.272 0.000 2.493 376 M HN -0.134 nan 8.290 nan 0.000 0.492 377 M N 1.241 120.830 119.600 -0.019 0.000 2.077 377 M HA -0.033 4.447 4.480 -0.001 0.000 0.261 377 M C 2.174 178.533 176.300 0.098 0.000 1.070 377 M CA 2.754 58.140 55.300 0.144 0.000 1.125 377 M CB -1.465 31.201 32.600 0.109 0.000 1.339 377 M HN 0.941 nan 8.290 nan 0.000 0.409 378 S N -0.335 115.382 115.700 0.028 0.000 2.547 378 S HA -0.098 4.371 4.470 -0.001 0.000 0.235 378 S C 1.252 175.865 174.600 0.021 0.000 0.980 378 S CA 0.785 58.998 58.200 0.022 0.000 0.941 378 S CB -0.512 62.689 63.200 0.002 0.000 0.763 378 S HN 0.355 nan 8.310 nan 0.000 0.532 379 D N 2.509 122.916 120.400 0.013 0.000 2.117 379 D HA -0.025 4.614 4.640 -0.001 0.000 0.198 379 D C 1.953 178.291 176.300 0.064 0.000 0.982 379 D CA 1.574 55.583 54.000 0.016 0.000 0.828 379 D CB -0.209 40.571 40.800 -0.033 0.000 0.967 379 D HN 0.698 nan 8.370 nan 0.000 0.464 380 I N -1.080 119.559 120.570 0.115 0.000 2.731 380 I HA 0.105 4.274 4.170 -0.001 0.000 0.260 380 I C 2.378 178.541 176.117 0.077 0.000 1.138 380 I CA 0.033 61.399 61.300 0.111 0.000 1.461 380 I CB -0.188 37.900 38.000 0.146 0.000 1.128 380 I HN -0.238 nan 8.210 nan 0.000 0.438 381 R N 2.157 122.702 120.500 0.075 0.000 2.096 381 R HA -0.193 4.146 4.340 -0.001 0.000 0.240 381 R C 1.996 178.318 176.300 0.037 0.000 1.139 381 R CA 1.960 58.091 56.100 0.052 0.000 0.952 381 R CB -0.719 29.610 30.300 0.049 0.000 0.854 381 R HN 0.504 nan 8.270 nan 0.000 0.436 382 E N -0.069 120.151 120.200 0.034 0.000 2.267 382 E HA -0.092 4.257 4.350 -0.001 0.000 0.197 382 E C -0.178 176.438 176.600 0.026 0.000 0.998 382 E CA 1.205 57.621 56.400 0.026 0.000 0.830 382 E CB -0.051 29.662 29.700 0.021 0.000 0.751 382 E HN 0.393 nan 8.360 nan 0.000 0.491 383 S N 0.211 115.930 115.700 0.033 0.000 2.475 383 S HA 0.524 4.994 4.470 -0.001 0.000 0.249 383 S C 0.136 174.754 174.600 0.030 0.000 1.298 383 S CA -0.336 57.883 58.200 0.032 0.000 1.125 383 S CB 1.064 64.287 63.200 0.039 0.000 1.054 383 S HN 0.258 nan 8.310 nan 0.000 0.484 384 G N 2.030 110.843 108.800 0.022 0.000 3.341 384 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.374 384 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.374 384 G C 0.418 175.328 174.900 0.017 0.000 0.885 384 G CA 0.160 45.270 45.100 0.016 0.000 0.740 384 G HN 1.540 nan 8.290 nan 0.000 0.390 385 S N 2.704 118.412 115.700 0.014 0.000 1.878 385 S HA -0.442 4.028 4.470 -0.001 0.000 0.537 385 S C 2.338 176.947 174.600 0.015 0.000 0.915 385 S CA 3.261 61.469 58.200 0.013 0.000 3.381 385 S CB -0.715 62.490 63.200 0.007 0.000 2.352 385 S HN 2.184 nan 8.310 nan 0.000 0.593 386 I N -0.866 119.708 120.570 0.008 0.000 4.497 386 I HA -0.441 3.728 4.170 -0.001 0.000 0.059 386 I C 1.759 177.878 176.117 0.004 0.000 0.607 386 I CA 2.162 63.465 61.300 0.004 0.000 0.958 386 I CB -1.594 36.410 38.000 0.008 0.000 0.864 386 I HN 0.730 nan 8.210 nan 0.000 0.166 387 E N 0.626 120.834 120.200 0.014 0.000 2.113 387 E HA -0.345 4.005 4.350 -0.001 0.000 0.210 387 E C 1.677 178.283 176.600 0.011 0.000 1.040 387 E CA 2.674 59.084 56.400 0.017 0.000 0.847 387 E CB -0.053 29.663 29.700 0.028 0.000 0.755 387 E HN 0.696 nan 8.360 nan 0.000 0.459 388 Q N -0.350 119.456 119.800 0.009 0.000 2.403 388 Q HA 0.024 4.363 4.340 -0.001 0.000 0.203 388 Q C 0.729 176.730 176.000 0.003 0.000 0.932 388 Q CA 0.757 56.565 55.803 0.007 0.000 0.945 388 Q CB 0.588 29.331 28.738 0.008 0.000 1.045 388 Q HN 0.278 nan 8.270 nan 0.000 0.511 389 D N 0.675 121.075 120.400 -0.001 0.000 2.490 389 D HA 0.118 4.758 4.640 -0.001 0.000 0.244 389 D C 0.289 176.585 176.300 -0.007 0.000 0.979 389 D CA 0.475 54.472 54.000 -0.005 0.000 0.924 389 D CB -0.160 40.634 40.800 -0.009 0.000 1.075 389 D HN 0.179 nan 8.370 nan 0.000 0.488 390 A N 1.656 124.470 122.820 -0.010 0.000 2.488 390 A HA 0.156 4.475 4.320 -0.001 0.000 0.249 390 A C 0.360 177.941 177.584 -0.005 0.000 1.083 390 A CA -0.124 51.905 52.037 -0.013 0.000 0.768 390 A CB 0.230 19.215 19.000 -0.025 0.000 1.017 390 A HN 0.056 nan 8.150 nan 0.000 0.496 391 D N 1.135 121.536 120.400 0.003 0.000 2.360 391 D HA 0.159 4.798 4.640 -0.001 0.000 0.210 391 D C 0.229 176.541 176.300 0.021 0.000 1.047 391 D CA 0.351 54.359 54.000 0.013 0.000 0.854 391 D CB 0.104 40.914 40.800 0.017 0.000 0.936 391 D HN 0.463 nan 8.370 nan 0.000 0.514 392 I N 0.020 120.601 120.570 0.018 0.000 2.586 392 I HA 0.290 4.459 4.170 -0.001 0.000 0.288 392 I C -1.989 174.120 176.117 -0.014 0.000 1.147 392 I CA -0.947 60.368 61.300 0.026 0.000 1.047 392 I CB 2.001 40.050 38.000 0.083 0.000 1.244 392 I HN -0.347 nan 8.210 nan 0.000 0.429 393 V N 7.594 127.472 119.914 -0.061 0.000 2.304 393 V HA 0.680 4.799 4.120 -0.001 0.000 0.278 393 V C 0.543 176.461 176.094 -0.294 0.000 1.018 393 V CA -0.381 61.804 62.300 -0.193 0.000 0.814 393 V CB 0.981 32.676 31.823 -0.214 0.000 1.021 393 V HN 0.799 nan 8.190 nan 0.000 0.440 394 A N 4.939 127.601 122.820 -0.264 0.000 2.304 394 A HA 0.902 5.221 4.320 -0.001 0.000 0.301 394 A C -0.928 176.388 177.584 -0.446 0.000 1.132 394 A CA -0.255 51.656 52.037 -0.210 0.000 0.819 394 A CB 0.584 19.597 19.000 0.021 0.000 1.094 394 A HN 0.645 nan 8.150 nan 0.000 0.492 395 F N 0.851 120.790 119.950 -0.019 0.000 2.529 395 F HA 0.461 4.987 4.527 -0.001 0.000 0.320 395 F C -0.111 175.636 175.800 -0.088 0.000 1.118 395 F CA -0.481 57.496 58.000 -0.038 0.000 0.915 395 F CB 1.965 40.944 39.000 -0.036 0.000 1.161 395 F HN 0.320 nan 8.300 nan 0.000 0.445 396 L N 4.238 125.524 121.223 0.106 0.000 2.282 396 L HA 0.434 4.773 4.340 -0.001 0.000 0.288 396 L C -1.000 175.941 176.870 0.118 0.000 1.033 396 L CA -0.755 54.068 54.840 -0.029 0.000 0.807 396 L CB 1.334 43.289 42.059 -0.173 0.000 1.209 396 L HN 0.602 nan 8.230 nan 0.000 0.423 414 I N 4.290 124.830 120.570 -0.048 0.000 2.307 414 I HA 0.345 4.514 4.170 -0.001 0.000 0.289 414 I C -0.170 175.948 176.117 0.002 0.000 1.021 414 I CA -0.499 60.740 61.300 -0.101 0.000 1.224 414 I CB 0.634 38.523 38.000 -0.185 0.000 1.376 414 I HN 0.338 nan 8.210 nan 0.000 0.470 415 I N 7.637 128.247 120.570 0.066 0.000 2.287 415 I HA 0.276 4.446 4.170 -0.001 0.000 0.290 415 I C 0.111 176.303 176.117 0.126 0.000 1.069 415 I CA -0.378 60.989 61.300 0.111 0.000 1.237 415 I CB 0.635 38.722 38.000 0.145 0.000 1.418 415 I HN 0.427 nan 8.210 nan 0.000 0.481 416 I N 6.103 126.717 120.570 0.073 0.000 2.311 416 I HA 0.125 4.294 4.170 -0.001 0.000 0.297 416 I C 1.380 177.541 176.117 0.074 0.000 1.131 416 I CA 0.178 61.511 61.300 0.055 0.000 1.289 416 I CB 0.953 38.979 38.000 0.043 0.000 1.446 416 I HN 0.705 nan 8.210 nan 0.000 0.524 417 A N 6.171 129.055 122.820 0.106 0.000 2.030 417 A HA 0.077 4.397 4.320 -0.001 0.000 0.215 417 A C 1.042 178.675 177.584 0.082 0.000 1.164 417 A CA 0.733 52.856 52.037 0.143 0.000 0.697 417 A CB 0.212 19.410 19.000 0.329 0.000 0.827 417 A HN 0.630 nan 8.150 nan 0.000 0.457 418 K N 0.178 120.605 120.400 0.044 0.000 2.513 418 K HA 0.431 4.750 4.320 -0.001 0.000 0.251 418 K C -1.597 175.016 176.600 0.022 0.000 0.939 418 K CA -0.505 55.800 56.287 0.030 0.000 0.793 418 K CB 1.275 33.790 32.500 0.026 0.000 1.241 418 K HN 0.474 nan 8.250 nan 0.000 0.431 419 Q N 3.416 123.231 119.800 0.025 0.000 2.391 419 Q HA 0.388 4.728 4.340 -0.001 0.000 0.279 419 Q C -0.807 175.207 176.000 0.023 0.000 1.028 419 Q CA -0.821 54.998 55.803 0.028 0.000 0.836 419 Q CB 1.879 30.636 28.738 0.032 0.000 1.414 419 Q HN 0.630 nan 8.270 nan 0.000 0.397 420 R N 0.847 121.362 120.500 0.024 0.000 2.290 420 R HA 0.152 4.492 4.340 -0.001 0.000 0.197 420 R C 1.005 177.315 176.300 0.017 0.000 0.913 420 R CA 0.227 56.338 56.100 0.019 0.000 1.040 420 R CB 0.283 30.593 30.300 0.018 0.000 0.992 420 R HN 0.639 nan 8.270 nan 0.000 0.500 421 N N 0.053 118.765 118.700 0.019 0.000 2.084 421 N HA -0.098 4.641 4.740 -0.001 0.000 0.190 421 N C 1.250 176.766 175.510 0.010 0.000 1.030 421 N CA 1.912 54.970 53.050 0.014 0.000 0.849 421 N CB 0.134 38.628 38.487 0.011 0.000 1.012 421 N HN 0.381 nan 8.380 nan 0.000 0.423 422 G N -0.446 108.360 108.800 0.010 0.000 2.718 422 G HA2 0.082 4.041 3.960 -0.001 0.000 0.123 422 G HA3 0.082 4.041 3.960 -0.001 0.000 0.123 422 G C -2.517 172.390 174.900 0.010 0.000 1.042 422 G CA -0.426 44.679 45.100 0.009 0.000 1.397 422 G HN 0.134 nan 8.290 nan 0.000 0.611 423 P HA 0.554 nan 4.420 nan 0.000 0.269 423 P C -0.863 176.446 177.300 0.015 0.000 1.215 423 P CA -0.143 62.964 63.100 0.010 0.000 0.780 423 P CB 1.732 33.437 31.700 0.008 0.000 0.898 424 V N 1.458 121.382 119.914 0.017 0.000 2.569 424 V HA 0.817 4.936 4.120 -0.001 0.000 0.301 424 V C 0.431 176.538 176.094 0.022 0.000 1.044 424 V CA 0.154 62.468 62.300 0.024 0.000 0.874 424 V CB 1.432 33.271 31.823 0.026 0.000 1.002 424 V HN 0.956 nan 8.190 nan 0.000 0.424 425 G N 3.099 111.915 108.800 0.026 0.000 2.348 425 G HA2 0.490 4.449 3.960 -0.001 0.000 0.296 425 G HA3 0.490 4.449 3.960 -0.001 0.000 0.296 425 G C -1.056 173.860 174.900 0.027 0.000 1.258 425 G CA -0.338 44.775 45.100 0.022 0.000 0.868 425 G HN 0.449 nan 8.290 nan 0.000 0.488 426 T N 0.679 115.246 114.554 0.022 0.000 2.758 426 T HA 0.585 4.934 4.350 -0.001 0.000 0.285 426 T C -0.201 174.512 174.700 0.023 0.000 0.981 426 T CA -0.249 61.866 62.100 0.025 0.000 0.965 426 T CB 1.445 70.328 68.868 0.024 0.000 0.927 426 T HN 0.553 nan 8.240 nan 0.000 0.448 427 V N 3.884 123.810 119.914 0.020 0.000 2.472 427 V HA 0.452 4.572 4.120 -0.001 0.000 0.290 427 V C 0.019 176.118 176.094 0.008 0.000 1.037 427 V CA -0.854 61.456 62.300 0.017 0.000 0.908 427 V CB 1.698 33.534 31.823 0.020 0.000 0.985 427 V HN 0.787 nan 8.190 nan 0.000 0.454 428 Q N 3.421 123.230 119.800 0.014 0.000 2.333 428 Q HA 0.647 4.986 4.340 -0.001 0.000 0.265 428 Q C -1.448 174.559 176.000 0.012 0.000 0.989 428 Q CA -0.319 55.494 55.803 0.016 0.000 0.842 428 Q CB 1.625 30.378 28.738 0.026 0.000 1.262 428 Q HN 0.670 nan 8.270 nan 0.000 0.451 429 L N 2.089 123.320 121.223 0.013 0.000 2.346 429 L HA 0.781 5.121 4.340 -0.001 0.000 0.274 429 L C -0.304 176.634 176.870 0.114 0.000 1.007 429 L CA -0.995 53.866 54.840 0.035 0.000 0.818 429 L CB 1.853 43.906 42.059 -0.010 0.000 1.284 429 L HN 0.666 nan 8.230 nan 0.000 0.424 430 A N 2.429 125.306 122.820 0.094 0.000 2.304 430 A HA 0.596 4.915 4.320 -0.001 0.000 0.271 430 A C -1.179 176.492 177.584 0.145 0.000 1.091 430 A CA -0.095 51.999 52.037 0.095 0.000 0.812 430 A CB 0.667 19.692 19.000 0.042 0.000 1.056 430 A HN 0.510 nan 8.150 nan 0.000 0.489 431 F N 1.783 121.651 119.950 -0.137 0.000 2.562 431 F HA 0.475 5.002 4.527 -0.001 0.000 0.319 431 F C 0.359 176.026 175.800 -0.223 0.000 1.154 431 F CA -0.937 56.853 58.000 -0.349 0.000 0.931 431 F CB 1.193 39.855 39.000 -0.563 0.000 1.198 431 F HN 0.497 nan 8.300 nan 0.000 0.444 432 I N 4.048 124.156 120.570 -0.770 0.000 2.235 432 I HA -0.146 4.024 4.170 -0.001 0.000 0.241 432 I C 1.647 177.421 176.117 -0.572 0.000 1.085 432 I CA 1.053 62.062 61.300 -0.485 0.000 1.378 432 I CB -0.170 37.697 38.000 -0.222 0.000 1.076 432 I HN 0.845 nan 8.210 nan 0.000 0.415 433 K N -0.793 119.039 120.400 -0.947 0.000 10.370 433 K HA -0.308 4.011 4.320 -0.001 0.000 0.516 433 K C 1.434 177.837 176.600 -0.328 0.000 0.421 433 K CA 1.603 57.562 56.287 -0.546 0.000 1.936 433 K CB -1.105 31.243 32.500 -0.253 0.000 0.739 433 K HN 0.080 nan 8.250 nan 0.000 1.154 434 E N 0.098 120.113 120.200 -0.307 0.000 2.086 434 E HA -0.202 4.147 4.350 -0.001 0.000 0.200 434 E C 1.716 178.070 176.600 -0.409 0.000 1.012 434 E CA 2.499 58.673 56.400 -0.377 0.000 0.812 434 E CB -0.220 29.172 29.700 -0.514 0.000 0.743 434 E HN 0.522 nan 8.360 nan 0.000 0.453 435 Y N -1.070 119.128 120.300 -0.171 0.000 2.517 435 Y HA 0.095 4.645 4.550 -0.001 0.000 0.281 435 Y C 0.824 176.636 175.900 -0.148 0.000 1.125 435 Y CA 0.201 58.221 58.100 -0.135 0.000 1.283 435 Y CB 0.350 38.740 38.460 -0.117 0.000 1.042 435 Y HN -0.010 nan 8.280 nan 0.000 0.547 436 N N 0.454 119.068 118.700 -0.143 0.000 2.818 436 N HA -0.213 4.526 4.740 -0.001 0.000 0.250 436 N C -0.833 174.600 175.510 -0.129 0.000 1.108 436 N CA 0.489 53.434 53.050 -0.175 0.000 0.745 436 N CB -0.998 37.489 38.487 -0.000 0.000 1.104 436 N HN 0.231 nan 8.380 nan 0.000 0.557 437 K N -0.153 120.122 120.400 -0.209 0.000 2.110 437 K HA 0.330 4.650 4.320 -0.001 0.000 0.263 437 K C -0.301 176.231 176.600 -0.113 0.000 0.975 437 K CA -0.425 55.842 56.287 -0.034 0.000 0.895 437 K CB 0.615 33.123 32.500 0.012 0.000 1.060 437 K HN 0.018 nan 8.250 nan 0.000 0.448 438 F N 1.767 121.841 119.950 0.207 0.000 2.408 438 F HA 0.260 4.786 4.527 -0.001 0.000 0.344 438 F C 0.144 175.883 175.800 -0.102 0.000 1.112 438 F CA -0.537 57.545 58.000 0.135 0.000 1.096 438 F CB 1.271 40.361 39.000 0.150 0.000 1.129 438 F HN 0.065 nan 8.300 nan 0.000 0.486 439 V N 2.940 122.872 119.914 0.029 0.000 3.102 439 V HA 0.366 4.485 4.120 -0.001 0.000 0.312 439 V C -0.052 176.009 176.094 -0.056 0.000 1.135 439 V CA -1.412 60.882 62.300 -0.009 0.000 1.022 439 V CB 1.802 33.647 31.823 0.036 0.000 1.056 439 V HN 0.635 nan 8.190 nan 0.000 0.436 440 N N 0.468 119.185 118.700 0.027 0.000 2.240 440 N HA 0.475 5.214 4.740 -0.001 0.000 0.250 440 N C -0.684 174.848 175.510 0.036 0.000 1.316 440 N CA 0.015 53.096 53.050 0.051 0.000 0.894 440 N CB 0.586 39.144 38.487 0.119 0.000 1.101 440 N HN 0.450 nan 8.380 nan 0.000 0.491 441 L N 0.000 121.248 121.223 0.042 0.000 2.949 441 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 441 L CA 0.000 54.860 54.840 0.033 0.000 0.813 441 L CB 0.000 42.076 42.059 0.028 0.000 0.961 441 L HN 0.000 nan 8.230 nan 0.000 0.502