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 1ys9_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYKGYLIDLD GTIYQGKNRI PAGERFIKRL QERGIPYLLV TNNTTRTPEM DATA SEQUENCE VQSMLANQFH VETSIETIYT ATMATVDYMN DMNRGKTAYV IGETGLKSAI DATA SEQUENCE AAAGYVEELE NPAYVVVGLD SQVTYEMLAI ATLAIQKGAL FIGTNPDLNI DATA SEQUENCE PTERGLMPGA GALNALLEAA TRVKPVFIGK PNAIIMNKSL EVLGIQRSEA DATA SEQUENCE VMVGDNYLTD IMAGIQNDIA TILVTTGFTR PEEVPTLPIQ PDHVLSSLDE DATA SEQUENCE WRL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.237 177.300 -0.105 0.000 1.155 2 P CA 0.000 63.020 63.100 -0.134 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 3 Y N 0.739 121.127 120.300 0.147 0.000 2.497 3 Y HA 0.178 4.728 4.550 0.000 0.000 0.334 3 Y C 2.058 177.989 175.900 0.052 0.000 1.199 3 Y CA 0.410 58.510 58.100 -0.001 0.000 1.425 3 Y CB 0.701 38.994 38.460 -0.278 0.000 1.291 3 Y HN 0.210 nan 8.280 nan 0.000 0.562 4 K N 1.427 121.932 120.400 0.175 0.000 2.361 4 K HA 0.284 4.604 4.320 0.000 0.000 0.194 4 K C 0.524 177.229 176.600 0.175 0.000 1.032 4 K CA 0.458 56.841 56.287 0.161 0.000 1.048 4 K CB 0.628 33.189 32.500 0.102 0.000 0.842 4 K HN 0.822 nan 8.250 nan 0.000 0.526 5 G N 0.252 109.116 108.800 0.106 0.000 2.733 5 G HA2 0.480 4.440 3.960 0.000 0.000 0.297 5 G HA3 0.480 4.440 3.960 0.000 0.000 0.297 5 G C -1.966 172.934 174.900 0.000 0.000 1.422 5 G CA -0.507 44.682 45.100 0.149 0.000 0.942 5 G HN -0.054 nan 8.290 nan 0.000 0.510 6 Y N 0.477 120.843 120.300 0.110 0.000 2.350 6 Y HA 0.544 5.094 4.550 0.000 0.000 0.338 6 Y C 0.176 176.134 175.900 0.097 0.000 0.961 6 Y CA -0.868 57.286 58.100 0.091 0.000 1.100 6 Y CB 2.248 40.798 38.460 0.151 0.000 1.179 6 Y HN 0.312 nan 8.280 nan 0.000 0.454 7 L N 5.619 126.917 121.223 0.125 0.000 2.272 7 L HA 0.585 4.925 4.340 0.000 0.000 0.289 7 L C -0.656 176.278 176.870 0.106 0.000 1.032 7 L CA -0.352 54.544 54.840 0.094 0.000 0.810 7 L CB 0.796 42.860 42.059 0.009 0.000 1.205 7 L HN 0.523 nan 8.230 nan 0.000 0.422 8 I N 1.980 122.635 120.570 0.142 0.000 2.465 8 I HA 0.294 4.464 4.170 0.000 0.000 0.291 8 I C -0.261 175.884 176.117 0.047 0.000 1.014 8 I CA -0.715 60.651 61.300 0.109 0.000 1.093 8 I CB 2.210 40.325 38.000 0.192 0.000 1.267 8 I HN 0.493 nan 8.210 nan 0.000 0.431 9 D N 4.435 124.822 120.400 -0.021 0.000 2.339 9 D HA 0.250 4.890 4.640 0.000 0.000 0.245 9 D C 0.483 176.727 176.300 -0.093 0.000 1.115 9 D CA 0.144 54.105 54.000 -0.065 0.000 0.917 9 D CB 1.591 42.326 40.800 -0.108 0.000 1.192 9 D HN 0.421 nan 8.370 nan 0.000 0.428 10 L N 0.889 122.037 121.223 -0.126 0.000 2.208 10 L HA 0.062 4.402 4.340 0.000 0.000 0.196 10 L C 0.985 177.467 176.870 -0.646 0.000 1.130 10 L CA 0.090 54.802 54.840 -0.213 0.000 0.791 10 L CB -0.160 41.885 42.059 -0.023 0.000 0.969 10 L HN 0.387 nan 8.230 nan 0.000 0.468 11 D N -0.116 119.894 120.400 -0.649 0.000 2.371 11 D HA 0.236 4.876 4.640 0.000 0.000 0.256 11 D C 0.778 176.797 176.300 -0.468 0.000 1.193 11 D CA 1.262 54.762 54.000 -0.834 0.000 0.881 11 D CB 1.251 41.831 40.800 -0.367 0.000 1.143 11 D HN 0.521 nan 8.370 nan 0.000 0.473 12 G N 2.880 111.406 108.800 -0.456 0.000 2.232 12 G HA2 -0.274 3.686 3.960 0.000 0.000 0.226 12 G HA3 -0.274 3.686 3.960 0.000 0.000 0.226 12 G C 1.078 175.852 174.900 -0.210 0.000 0.996 12 G CA 0.577 45.541 45.100 -0.227 0.000 0.626 12 G HN 0.560 nan 8.290 nan 0.000 0.509 13 T N 0.103 114.489 114.554 -0.281 0.000 3.114 13 T HA 0.303 4.653 4.350 0.000 0.000 0.240 13 T C 2.160 176.742 174.700 -0.198 0.000 0.983 13 T CA 1.196 63.169 62.100 -0.212 0.000 1.151 13 T CB 0.107 68.865 68.868 -0.183 0.000 0.974 13 T HN 0.879 nan 8.240 nan 0.000 0.442 14 I N -0.153 120.281 120.570 -0.227 0.000 3.956 14 I HA 0.408 4.578 4.170 0.000 0.000 0.333 14 I C -0.435 175.635 176.117 -0.078 0.000 1.302 14 I CA -0.488 60.756 61.300 -0.094 0.000 1.122 14 I CB 0.339 38.353 38.000 0.024 0.000 1.013 14 I HN 0.331 nan 8.210 nan 0.000 0.405 15 Y N -0.517 119.608 120.300 -0.291 0.000 2.638 15 Y HA 0.464 5.014 4.550 0.000 0.000 0.334 15 Y C -1.551 174.176 175.900 -0.288 0.000 1.182 15 Y CA -1.369 56.462 58.100 -0.449 0.000 1.102 15 Y CB 0.381 38.059 38.460 -1.302 0.000 1.343 15 Y HN 0.105 nan 8.280 nan 0.000 0.463 16 Q N 3.047 122.838 119.800 -0.015 0.000 2.394 16 Q HA 0.544 4.884 4.340 0.000 0.000 0.261 16 Q C 0.528 176.617 176.000 0.149 0.000 1.023 16 Q CA 0.135 55.937 55.803 -0.001 0.000 0.720 16 Q CB 1.135 29.872 28.738 -0.000 0.000 1.241 16 Q HN 1.590 nan 8.270 nan 0.000 0.483 17 G N 3.777 112.696 108.800 0.198 0.000 2.591 17 G HA2 -0.380 3.580 3.960 0.000 0.000 0.298 17 G HA3 -0.380 3.580 3.960 0.000 0.000 0.298 17 G C 0.390 175.498 174.900 0.347 0.000 1.195 17 G CA 0.431 45.672 45.100 0.236 0.000 0.989 17 G HN 0.647 nan 8.290 nan 0.000 0.551 18 K N 1.313 121.868 120.400 0.257 0.000 2.444 18 K HA 0.085 4.405 4.320 0.000 0.000 0.193 18 K C 0.464 177.252 176.600 0.313 0.000 1.024 18 K CA 0.286 56.730 56.287 0.261 0.000 1.077 18 K CB -0.110 32.469 32.500 0.131 0.000 0.833 18 K HN 0.414 nan 8.250 nan 0.000 0.517 19 N N 0.967 119.845 118.700 0.297 0.000 2.509 19 N HA 0.145 4.885 4.740 0.000 0.000 0.287 19 N C -0.673 175.040 175.510 0.339 0.000 1.121 19 N CA -0.294 52.910 53.050 0.257 0.000 0.977 19 N CB 0.978 39.554 38.487 0.147 0.000 1.167 19 N HN -0.080 nan 8.380 nan 0.000 0.476 20 R N 1.081 121.762 120.500 0.300 0.000 2.457 20 R HA 0.501 4.841 4.340 0.000 0.000 0.284 20 R C -0.313 176.070 176.300 0.139 0.000 1.024 20 R CA -0.482 55.797 56.100 0.297 0.000 1.025 20 R CB 1.164 31.643 30.300 0.299 0.000 1.063 20 R HN 0.478 nan 8.270 nan 0.000 0.493 21 I N 4.372 125.000 120.570 0.096 0.000 2.502 21 I HA 0.185 4.355 4.170 0.000 0.000 0.276 21 I C -1.513 174.632 176.117 0.046 0.000 1.057 21 I CA -2.136 59.187 61.300 0.039 0.000 1.163 21 I CB 1.693 39.685 38.000 -0.013 0.000 1.288 21 I HN 0.392 nan 8.210 nan 0.000 0.479 22 P HA -0.252 nan 4.420 nan 0.000 0.217 22 P C 1.420 178.740 177.300 0.034 0.000 1.151 22 P CA 1.456 64.572 63.100 0.026 0.000 0.849 22 P CB 0.396 32.096 31.700 0.000 0.000 0.787 23 A N 0.019 122.855 122.820 0.026 0.000 2.015 23 A HA 0.006 4.326 4.320 0.000 0.000 0.219 23 A C 2.562 180.178 177.584 0.054 0.000 1.163 23 A CA 1.763 53.822 52.037 0.036 0.000 0.646 23 A CB -1.692 17.315 19.000 0.012 0.000 0.806 23 A HN 0.319 nan 8.150 nan 0.000 0.448 24 G N -0.538 108.279 108.800 0.029 0.000 2.421 24 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 24 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 24 G C 1.402 176.364 174.900 0.104 0.000 1.143 24 G CA 0.848 45.969 45.100 0.035 0.000 0.784 24 G HN 0.631 nan 8.290 nan 0.000 0.541 25 E N 0.246 120.504 120.200 0.096 0.000 2.047 25 E HA -0.044 4.306 4.350 0.000 0.000 0.191 25 E C 2.744 179.394 176.600 0.083 0.000 0.987 25 E CA 0.497 56.961 56.400 0.107 0.000 0.799 25 E CB -0.063 29.703 29.700 0.109 0.000 0.752 25 E HN 0.296 nan 8.360 nan 0.000 0.449 26 R N -0.093 120.455 120.500 0.080 0.000 2.096 26 R HA -0.131 4.209 4.340 0.000 0.000 0.235 26 R C 2.192 178.532 176.300 0.067 0.000 1.127 26 R CA 1.073 57.210 56.100 0.062 0.000 0.968 26 R CB -0.361 29.978 30.300 0.066 0.000 0.861 26 R HN 0.137 nan 8.270 nan 0.000 0.440 27 F N 2.072 121.985 119.950 -0.062 0.000 2.069 27 F HA -0.239 4.288 4.527 0.000 0.000 0.298 27 F C 2.097 177.781 175.800 -0.193 0.000 1.113 27 F CA 1.797 59.734 58.000 -0.105 0.000 1.214 27 F CB -0.395 38.548 39.000 -0.095 0.000 0.978 27 F HN -0.035 nan 8.300 nan 0.000 0.474 28 I N -0.761 119.720 120.570 -0.147 0.000 2.394 28 I HA -0.142 4.029 4.170 0.000 0.000 0.251 28 I C 2.147 178.058 176.117 -0.345 0.000 1.136 28 I CA 1.657 62.700 61.300 -0.428 0.000 1.425 28 I CB -1.099 36.726 38.000 -0.293 0.000 1.079 28 I HN 0.070 nan 8.210 nan 0.000 0.425 29 K N 0.776 121.081 120.400 -0.158 0.000 2.097 29 K HA -0.092 4.228 4.320 0.000 0.000 0.206 29 K C 2.348 178.870 176.600 -0.132 0.000 1.049 29 K CA 1.229 57.459 56.287 -0.095 0.000 0.933 29 K CB -0.034 32.451 32.500 -0.025 0.000 0.717 29 K HN 0.375 nan 8.250 nan 0.000 0.442 30 R N 0.216 120.604 120.500 -0.185 0.000 2.075 30 R HA -0.057 4.283 4.340 0.000 0.000 0.232 30 R C 2.368 178.513 176.300 -0.259 0.000 1.126 30 R CA 1.101 57.083 56.100 -0.196 0.000 0.963 30 R CB -0.335 29.840 30.300 -0.209 0.000 0.858 30 R HN 0.186 nan 8.270 nan 0.000 0.435 31 L N 0.892 121.856 121.223 -0.432 0.000 2.042 31 L HA -0.245 4.095 4.340 0.000 0.000 0.210 31 L C 2.585 179.359 176.870 -0.160 0.000 1.076 31 L CA 1.550 56.150 54.840 -0.401 0.000 0.749 31 L CB -0.414 41.234 42.059 -0.685 0.000 0.893 31 L HN 0.268 nan 8.230 nan 0.000 0.432 32 Q N -0.234 119.480 119.800 -0.143 0.000 2.020 32 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 32 Q C 2.157 178.158 176.000 0.002 0.000 0.982 32 Q CA 1.675 57.486 55.803 0.014 0.000 0.838 32 Q CB -0.138 28.614 28.738 0.023 0.000 0.899 32 Q HN 0.520 nan 8.270 nan 0.000 0.423 33 E N 0.549 120.730 120.200 -0.032 0.000 2.097 33 E HA -0.205 4.145 4.350 0.000 0.000 0.196 33 E C 1.888 178.478 176.600 -0.017 0.000 1.000 33 E CA 0.943 57.331 56.400 -0.021 0.000 0.804 33 E CB -0.110 29.570 29.700 -0.032 0.000 0.740 33 E HN 0.221 nan 8.360 nan 0.000 0.454 34 R N -0.404 120.076 120.500 -0.034 0.000 2.313 34 R HA 0.046 4.386 4.340 0.000 0.000 0.199 34 R C 0.949 177.253 176.300 0.007 0.000 0.958 34 R CA 0.445 56.533 56.100 -0.020 0.000 1.047 34 R CB 0.300 30.576 30.300 -0.040 0.000 0.955 34 R HN 0.233 nan 8.270 nan 0.000 0.481 35 G N 1.840 110.652 108.800 0.021 0.000 2.273 35 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 35 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 35 G C 0.027 174.971 174.900 0.072 0.000 1.047 35 G CA -0.032 45.098 45.100 0.050 0.000 0.869 35 G HN 0.263 nan 8.290 nan 0.000 0.502 36 I N 1.996 122.618 120.570 0.086 0.000 2.342 36 I HA 0.248 4.418 4.170 0.000 0.000 0.291 36 I C -1.397 174.851 176.117 0.219 0.000 1.010 36 I CA -2.331 59.049 61.300 0.133 0.000 1.308 36 I CB 1.315 39.381 38.000 0.109 0.000 1.400 36 I HN -0.031 nan 8.210 nan 0.000 0.488 37 P HA 0.052 nan 4.420 nan 0.000 0.268 37 P C -1.492 175.959 177.300 0.252 0.000 1.204 37 P CA 0.407 63.588 63.100 0.135 0.000 0.768 37 P CB 0.291 32.029 31.700 0.062 0.000 0.842 38 Y N 1.261 121.607 120.300 0.077 0.000 2.625 38 Y HA 0.781 5.331 4.550 0.000 0.000 0.338 38 Y C -1.940 174.003 175.900 0.071 0.000 1.123 38 Y CA -1.727 56.435 58.100 0.104 0.000 1.046 38 Y CB 1.288 39.792 38.460 0.074 0.000 1.299 38 Y HN 0.219 nan 8.280 nan 0.000 0.464 39 L N 2.600 123.912 121.223 0.147 0.000 2.470 39 L HA 0.533 4.873 4.340 0.000 0.000 0.268 39 L C -1.891 175.085 176.870 0.176 0.000 0.964 39 L CA -0.732 54.141 54.840 0.055 0.000 0.839 39 L CB 1.908 43.972 42.059 0.008 0.000 1.276 39 L HN 0.714 nan 8.230 nan 0.000 0.403 40 L N 6.106 127.438 121.223 0.181 0.000 2.363 40 L HA 0.361 4.701 4.340 0.000 0.000 0.286 40 L C -0.336 176.618 176.870 0.140 0.000 1.106 40 L CA 0.232 55.181 54.840 0.181 0.000 0.859 40 L CB 0.883 43.058 42.059 0.193 0.000 1.223 40 L HN 0.291 nan 8.230 nan 0.000 0.446 41 V N 2.876 122.856 119.914 0.111 0.000 2.333 41 V HA 0.464 4.585 4.120 0.000 0.000 0.274 41 V C 0.432 176.542 176.094 0.026 0.000 1.028 41 V CA -0.381 61.974 62.300 0.092 0.000 0.851 41 V CB 1.364 33.239 31.823 0.087 0.000 1.000 41 V HN 0.774 nan 8.190 nan 0.000 0.456 42 T N 2.932 117.488 114.554 0.004 0.000 2.887 42 T HA 0.335 4.685 4.350 0.000 0.000 0.288 42 T C 0.777 175.438 174.700 -0.065 0.000 1.021 42 T CA -0.507 61.574 62.100 -0.032 0.000 1.000 42 T CB 1.314 70.177 68.868 -0.009 0.000 1.034 42 T HN 0.691 nan 8.240 nan 0.000 0.467 43 N N 2.228 120.882 118.700 -0.078 0.000 2.398 43 N HA 0.038 4.778 4.740 0.000 0.000 0.188 43 N C 0.190 175.656 175.510 -0.074 0.000 1.122 43 N CA -0.236 52.760 53.050 -0.090 0.000 0.866 43 N CB 0.086 38.506 38.487 -0.112 0.000 0.970 43 N HN 0.516 nan 8.380 nan 0.000 0.462 44 N N 0.555 119.223 118.700 -0.054 0.000 2.458 44 N HA -0.052 4.688 4.740 0.000 0.000 0.258 44 N C 0.907 176.392 175.510 -0.042 0.000 1.219 44 N CA 0.648 53.679 53.050 -0.033 0.000 0.902 44 N CB 0.803 39.289 38.487 -0.001 0.000 1.076 44 N HN 0.030 nan 8.380 nan 0.000 0.455 45 T N -2.261 112.272 114.554 -0.035 0.000 2.986 45 T HA 0.015 4.366 4.350 0.000 0.000 0.264 45 T C 1.531 176.214 174.700 -0.029 0.000 0.964 45 T CA 0.411 62.484 62.100 -0.043 0.000 0.895 45 T CB -0.632 68.207 68.868 -0.049 0.000 1.163 45 T HN 0.542 nan 8.240 nan 0.000 0.517 46 T N 0.309 114.855 114.554 -0.014 0.000 2.867 46 T HA 0.158 4.508 4.350 0.000 0.000 0.268 46 T C 1.047 175.746 174.700 -0.002 0.000 1.057 46 T CA 0.242 62.339 62.100 -0.006 0.000 1.136 46 T CB -0.209 68.662 68.868 0.005 0.000 0.874 46 T HN 0.310 nan 8.240 nan 0.000 0.466 47 R N 1.858 122.360 120.500 0.004 0.000 2.604 47 R HA 0.493 4.833 4.340 0.000 0.000 0.287 47 R C 0.124 176.425 176.300 0.001 0.000 0.970 47 R CA -0.431 55.675 56.100 0.009 0.000 0.946 47 R CB 1.463 31.780 30.300 0.027 0.000 1.127 47 R HN 0.462 nan 8.270 nan 0.000 0.473 48 T N -1.064 113.492 114.554 0.004 0.000 2.882 48 T HA 0.201 4.551 4.350 0.000 0.000 0.287 48 T C -1.539 173.168 174.700 0.012 0.000 1.014 48 T CA -1.588 60.513 62.100 0.001 0.000 1.049 48 T CB 1.270 70.140 68.868 0.003 0.000 1.001 48 T HN 0.340 nan 8.240 nan 0.000 0.525 49 P HA -0.112 nan 4.420 nan 0.000 0.218 49 P C 0.950 178.271 177.300 0.034 0.000 1.148 49 P CA 1.201 64.319 63.100 0.030 0.000 0.822 49 P CB 0.159 31.880 31.700 0.034 0.000 0.784 50 E N -0.297 119.918 120.200 0.025 0.000 2.110 50 E HA -0.109 4.241 4.350 0.000 0.000 0.193 50 E C 2.301 178.914 176.600 0.022 0.000 0.988 50 E CA 1.346 57.760 56.400 0.023 0.000 0.804 50 E CB -0.993 28.717 29.700 0.016 0.000 0.745 50 E HN 0.282 nan 8.360 nan 0.000 0.458 51 M N -0.256 119.356 119.600 0.020 0.000 2.175 51 M HA -0.137 4.343 4.480 0.000 0.000 0.264 51 M C 2.096 178.414 176.300 0.030 0.000 1.063 51 M CA 0.951 56.262 55.300 0.018 0.000 1.119 51 M CB -0.131 32.479 32.600 0.016 0.000 1.377 51 M HN 0.006 nan 8.290 nan 0.000 0.415 52 V N 0.247 120.188 119.914 0.045 0.000 2.307 52 V HA -0.295 3.825 4.120 0.000 0.000 0.245 52 V C 2.347 178.485 176.094 0.074 0.000 1.045 52 V CA 2.101 64.443 62.300 0.070 0.000 1.024 52 V CB -0.911 30.962 31.823 0.083 0.000 0.651 52 V HN 0.555 nan 8.190 nan 0.000 0.449 53 Q N -0.026 119.812 119.800 0.063 0.000 2.112 53 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 53 Q C 2.328 178.355 176.000 0.045 0.000 0.987 53 Q CA 2.334 58.175 55.803 0.064 0.000 0.858 53 Q CB -0.112 28.656 28.738 0.051 0.000 0.905 53 Q HN 0.655 nan 8.270 nan 0.000 0.420 54 S N 0.558 116.273 115.700 0.024 0.000 2.355 54 S HA -0.149 4.321 4.470 0.000 0.000 0.222 54 S C 1.793 176.382 174.600 -0.019 0.000 1.031 54 S CA 1.306 59.505 58.200 -0.001 0.000 0.993 54 S CB -0.318 62.876 63.200 -0.010 0.000 0.859 54 S HN 0.490 nan 8.310 nan 0.000 0.453 55 M N 1.271 120.866 119.600 -0.009 0.000 2.106 55 M HA -0.145 4.335 4.480 0.000 0.000 0.259 55 M C 1.819 178.111 176.300 -0.013 0.000 1.068 55 M CA 1.561 56.838 55.300 -0.038 0.000 1.100 55 M CB -0.353 32.253 32.600 0.011 0.000 1.351 55 M HN 0.276 nan 8.290 nan 0.000 0.404 56 L N 0.096 121.374 121.223 0.092 0.000 1.994 56 L HA -0.179 4.161 4.340 0.000 0.000 0.208 56 L C 2.805 179.736 176.870 0.101 0.000 1.071 56 L CA 1.453 56.405 54.840 0.187 0.000 0.745 56 L CB -0.968 41.195 42.059 0.175 0.000 0.892 56 L HN 0.430 nan 8.230 nan 0.000 0.431 57 A N 0.085 122.926 122.820 0.035 0.000 1.930 57 A HA -0.207 4.113 4.320 0.000 0.000 0.217 57 A C 1.938 179.464 177.584 -0.098 0.000 1.175 57 A CA 2.094 54.124 52.037 -0.012 0.000 0.627 57 A CB -0.738 18.257 19.000 -0.008 0.000 0.815 57 A HN 0.567 nan 8.150 nan 0.000 0.443 58 N N -1.254 117.369 118.700 -0.128 0.000 2.395 58 N HA -0.052 4.688 4.740 0.000 0.000 0.175 58 N C 1.394 176.731 175.510 -0.288 0.000 1.029 58 N CA 0.823 53.761 53.050 -0.186 0.000 0.897 58 N CB 0.083 38.482 38.487 -0.146 0.000 0.991 58 N HN 0.396 nan 8.380 nan 0.000 0.441 59 Q N -0.680 118.867 119.800 -0.422 0.000 2.353 59 Q HA 0.170 4.510 4.340 0.000 0.000 0.240 59 Q C -0.056 175.457 176.000 -0.813 0.000 0.868 59 Q CA 0.465 55.827 55.803 -0.734 0.000 0.944 59 Q CB 0.631 28.669 28.738 -1.166 0.000 1.104 59 Q HN 0.326 nan 8.270 nan 0.000 0.531 60 F N -0.133 119.808 119.950 -0.017 0.000 2.805 60 F HA 0.298 4.825 4.527 0.000 0.000 0.317 60 F C -0.260 175.664 175.800 0.207 0.000 1.146 60 F CA -0.785 57.274 58.000 0.099 0.000 1.265 60 F CB -0.159 38.844 39.000 0.006 0.000 0.992 60 F HN 0.060 nan 8.300 nan 0.000 0.511 61 H N -0.628 118.498 119.070 0.093 0.000 2.731 61 H HA -0.125 4.431 4.556 0.000 0.000 0.305 61 H C -0.265 175.117 175.328 0.090 0.000 1.132 61 H CA 0.520 56.612 56.048 0.074 0.000 1.148 61 H CB -1.543 28.261 29.762 0.070 0.000 1.379 61 H HN 0.191 nan 8.280 nan 0.000 0.398 62 V N -2.786 117.236 119.914 0.179 0.000 2.588 62 V HA 0.629 4.749 4.120 0.000 0.000 0.304 62 V C 0.055 176.216 176.094 0.110 0.000 1.042 62 V CA -0.946 61.442 62.300 0.148 0.000 0.877 62 V CB 2.806 34.730 31.823 0.170 0.000 0.996 62 V HN 0.274 nan 8.190 nan 0.000 0.425 63 E N 3.329 123.586 120.200 0.095 0.000 2.182 63 E HA 0.618 4.968 4.350 0.000 0.000 0.258 63 E C -0.592 176.074 176.600 0.109 0.000 0.879 63 E CA -0.482 55.968 56.400 0.083 0.000 0.754 63 E CB 2.060 31.794 29.700 0.056 0.000 1.162 63 E HN 1.005 nan 8.360 nan 0.000 0.419 64 T N -0.714 113.914 114.554 0.123 0.000 2.908 64 T HA 0.460 4.810 4.350 0.000 0.000 0.290 64 T C 0.264 175.019 174.700 0.092 0.000 1.034 64 T CA -0.947 61.245 62.100 0.153 0.000 1.010 64 T CB 1.676 70.676 68.868 0.220 0.000 1.068 64 T HN 0.093 nan 8.240 nan 0.000 0.481 65 S N 1.011 116.749 115.700 0.063 0.000 2.576 65 S HA 0.184 4.654 4.470 0.000 0.000 0.276 65 S C 1.588 176.203 174.600 0.026 0.000 1.339 65 S CA -0.686 57.532 58.200 0.030 0.000 1.039 65 S CB -0.023 63.180 63.200 0.004 0.000 0.902 65 S HN 0.618 nan 8.310 nan 0.000 0.516 66 I N 2.405 122.991 120.570 0.026 0.000 2.300 66 I HA -0.227 3.943 4.170 0.000 0.000 0.252 66 I C 1.926 178.060 176.117 0.028 0.000 1.119 66 I CA 1.526 62.844 61.300 0.032 0.000 1.384 66 I CB -0.754 37.263 38.000 0.028 0.000 1.062 66 I HN 0.575 nan 8.210 nan 0.000 0.426 67 E N -0.038 120.165 120.200 0.005 0.000 2.418 67 E HA -0.120 4.230 4.350 0.000 0.000 0.197 67 E C 2.006 178.583 176.600 -0.040 0.000 1.026 67 E CA 1.237 57.631 56.400 -0.010 0.000 0.862 67 E CB -0.796 28.886 29.700 -0.031 0.000 0.799 67 E HN 0.659 nan 8.360 nan 0.000 0.518 68 T N -1.762 112.757 114.554 -0.058 0.000 3.129 68 T HA 0.168 4.518 4.350 0.000 0.000 0.251 68 T C 0.592 175.295 174.700 0.005 0.000 1.117 68 T CA -0.069 61.954 62.100 -0.128 0.000 1.034 68 T CB -0.236 68.499 68.868 -0.221 0.000 0.968 68 T HN -0.006 nan 8.240 nan 0.000 0.526 69 I N 1.600 122.209 120.570 0.064 0.000 2.362 69 I HA 0.433 4.603 4.170 0.000 0.000 0.289 69 I C -1.275 174.950 176.117 0.181 0.000 0.994 69 I CA -1.328 60.041 61.300 0.115 0.000 1.158 69 I CB 1.362 39.420 38.000 0.096 0.000 1.315 69 I HN 0.076 nan 8.210 nan 0.000 0.451 70 Y N 6.214 126.521 120.300 0.011 0.000 2.338 70 Y HA 0.487 5.037 4.550 0.000 0.000 0.333 70 Y C 0.155 176.056 175.900 0.002 0.000 0.968 70 Y CA -0.877 57.224 58.100 0.002 0.000 1.123 70 Y CB 1.659 40.115 38.460 -0.006 0.000 1.165 70 Y HN 0.644 nan 8.280 nan 0.000 0.452 71 T N 0.803 115.142 114.554 -0.359 0.000 2.949 71 T HA 0.674 5.024 4.350 0.000 0.000 0.287 71 T C 1.031 175.491 174.700 -0.399 0.000 1.034 71 T CA -0.240 61.695 62.100 -0.275 0.000 1.018 71 T CB 1.639 70.416 68.868 -0.153 0.000 1.135 71 T HN 0.662 nan 8.240 nan 0.000 0.532 72 A N 0.782 123.463 122.820 -0.232 0.000 1.972 72 A HA 0.042 4.362 4.320 0.000 0.000 0.219 72 A C 2.347 179.812 177.584 -0.198 0.000 1.169 72 A CA 2.112 54.029 52.037 -0.200 0.000 0.635 72 A CB -1.707 17.219 19.000 -0.123 0.000 0.810 72 A HN 0.912 nan 8.150 nan 0.000 0.446 73 T N 0.097 114.545 114.554 -0.176 0.000 2.674 73 T HA -0.167 4.183 4.350 0.000 0.000 0.265 73 T C 1.968 176.566 174.700 -0.170 0.000 1.039 73 T CA 1.908 63.922 62.100 -0.145 0.000 1.150 73 T CB -0.319 68.485 68.868 -0.107 0.000 0.864 73 T HN 0.489 nan 8.240 nan 0.000 0.427 74 M N 0.965 120.423 119.600 -0.236 0.000 2.065 74 M HA -0.099 4.381 4.480 0.000 0.000 0.259 74 M C 2.784 178.957 176.300 -0.211 0.000 1.069 74 M CA 1.827 56.992 55.300 -0.225 0.000 1.110 74 M CB -0.516 31.892 32.600 -0.321 0.000 1.328 74 M HN 0.290 nan 8.290 nan 0.000 0.405 75 A N -0.354 122.227 122.820 -0.397 0.000 1.978 75 A HA -0.155 4.165 4.320 0.000 0.000 0.220 75 A C 2.195 179.756 177.584 -0.038 0.000 1.170 75 A CA 2.231 54.182 52.037 -0.144 0.000 0.636 75 A CB -1.120 17.772 19.000 -0.180 0.000 0.810 75 A HN 0.492 nan 8.150 nan 0.000 0.448 76 T N -0.275 114.222 114.554 -0.096 0.000 2.701 76 T HA -0.129 4.221 4.350 0.000 0.000 0.263 76 T C 2.051 176.713 174.700 -0.063 0.000 1.040 76 T CA 2.068 64.127 62.100 -0.068 0.000 1.147 76 T CB -0.711 68.090 68.868 -0.112 0.000 0.865 76 T HN 0.687 nan 8.240 nan 0.000 0.426 77 V N 1.052 120.906 119.914 -0.099 0.000 2.490 77 V HA -0.136 3.984 4.120 0.000 0.000 0.250 77 V C 1.888 177.967 176.094 -0.023 0.000 1.061 77 V CA 1.883 64.113 62.300 -0.116 0.000 1.064 77 V CB -0.715 31.069 31.823 -0.066 0.000 0.670 77 V HN 0.231 nan 8.190 nan 0.000 0.461 78 D N -0.483 119.940 120.400 0.038 0.000 2.117 78 D HA -0.164 4.476 4.640 0.000 0.000 0.197 78 D C 1.911 178.270 176.300 0.098 0.000 0.987 78 D CA 2.057 56.109 54.000 0.087 0.000 0.829 78 D CB -0.356 40.529 40.800 0.142 0.000 0.961 78 D HN 0.676 nan 8.370 nan 0.000 0.460 79 Y N 1.073 121.358 120.300 -0.025 0.000 2.145 79 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 79 Y C 2.399 178.279 175.900 -0.034 0.000 1.145 79 Y CA 1.403 59.491 58.100 -0.019 0.000 1.148 79 Y CB -0.329 38.109 38.460 -0.035 0.000 0.981 79 Y HN -0.136 nan 8.280 nan 0.000 0.507 80 M N 0.065 119.571 119.600 -0.157 0.000 2.082 80 M HA -0.300 4.180 4.480 0.000 0.000 0.258 80 M C 1.831 178.071 176.300 -0.101 0.000 1.069 80 M CA 1.996 57.042 55.300 -0.423 0.000 1.102 80 M CB -0.520 31.559 32.600 -0.867 0.000 1.336 80 M HN 0.259 nan 8.290 nan 0.000 0.404 81 N N 0.596 119.305 118.700 0.014 0.000 2.120 81 N HA -0.153 4.587 4.740 0.000 0.000 0.188 81 N C 1.242 176.769 175.510 0.028 0.000 1.024 81 N CA 1.362 54.469 53.050 0.094 0.000 0.852 81 N CB -0.612 37.928 38.487 0.087 0.000 1.003 81 N HN 0.348 nan 8.380 nan 0.000 0.424 82 D N 0.524 120.904 120.400 -0.035 0.000 2.097 82 D HA -0.081 4.559 4.640 0.000 0.000 0.195 82 D C 1.910 178.152 176.300 -0.097 0.000 0.989 82 D CA 0.808 54.772 54.000 -0.060 0.000 0.827 82 D CB -0.122 40.636 40.800 -0.070 0.000 0.966 82 D HN 0.151 nan 8.370 nan 0.000 0.456 83 M N 0.132 119.609 119.600 -0.205 0.000 2.279 83 M HA -0.108 4.372 4.480 0.000 0.000 0.264 83 M C 0.532 176.839 176.300 0.011 0.000 1.062 83 M CA 0.568 55.780 55.300 -0.147 0.000 1.099 83 M CB -1.442 31.028 32.600 -0.217 0.000 1.394 83 M HN 0.022 nan 8.290 nan 0.000 0.426 84 N N 1.195 119.949 118.700 0.089 0.000 2.716 84 N HA -0.174 4.566 4.740 0.000 0.000 0.250 84 N C -0.466 175.111 175.510 0.111 0.000 1.033 84 N CA 0.358 53.476 53.050 0.114 0.000 0.727 84 N CB -0.223 38.289 38.487 0.042 0.000 0.950 84 N HN 0.152 nan 8.380 nan 0.000 0.541 85 R N -0.166 120.434 120.500 0.166 0.000 2.584 85 R HA 0.554 4.894 4.340 0.000 0.000 0.253 85 R C 1.632 177.973 176.300 0.068 0.000 1.251 85 R CA 0.107 56.188 56.100 -0.031 0.000 1.129 85 R CB -0.906 29.158 30.300 -0.393 0.000 1.239 85 R HN 0.276 nan 8.270 nan 0.000 0.595 86 G N 0.216 109.008 108.800 -0.013 0.000 2.855 86 G HA2 -0.150 3.810 3.960 0.000 0.000 0.248 86 G HA3 -0.150 3.810 3.960 0.000 0.000 0.248 86 G C 0.032 175.054 174.900 0.205 0.000 1.243 86 G CA -0.095 45.041 45.100 0.060 0.000 0.881 86 G HN 0.391 nan 8.290 nan 0.000 0.598 87 K N -0.105 120.351 120.400 0.092 0.000 2.675 87 K HA 0.183 4.503 4.320 0.000 0.000 0.213 87 K C 0.484 177.173 176.600 0.148 0.000 1.074 87 K CA -0.031 56.238 56.287 -0.029 0.000 1.172 87 K CB -0.111 32.248 32.500 -0.235 0.000 0.927 87 K HN 0.626 nan 8.250 nan 0.000 0.471 88 T N -2.344 112.386 114.554 0.293 0.000 2.932 88 T HA 0.854 5.204 4.350 0.000 0.000 0.289 88 T C -0.445 174.477 174.700 0.371 0.000 1.039 88 T CA -0.981 61.279 62.100 0.266 0.000 1.024 88 T CB 2.219 71.175 68.868 0.146 0.000 1.090 88 T HN 0.054 nan 8.240 nan 0.000 0.496 89 A N 0.941 123.933 122.820 0.286 0.000 2.597 89 A HA 0.637 4.957 4.320 0.000 0.000 0.292 89 A C -2.232 175.485 177.584 0.222 0.000 1.057 89 A CA -0.977 51.214 52.037 0.257 0.000 0.674 89 A CB 1.097 20.209 19.000 0.187 0.000 1.278 89 A HN 1.044 nan 8.150 nan 0.000 0.416 90 Y N 1.040 121.385 120.300 0.075 0.000 2.350 90 Y HA 0.634 5.184 4.550 0.000 0.000 0.338 90 Y C -1.137 174.781 175.900 0.030 0.000 0.961 90 Y CA -0.897 57.226 58.100 0.039 0.000 1.100 90 Y CB 1.822 40.291 38.460 0.016 0.000 1.179 90 Y HN 0.624 nan 8.280 nan 0.000 0.454 91 V N 7.711 127.203 119.914 -0.704 0.000 2.604 91 V HA 0.503 4.623 4.120 0.000 0.000 0.305 91 V C -0.417 175.336 176.094 -0.569 0.000 1.043 91 V CA -0.928 61.085 62.300 -0.479 0.000 0.888 91 V CB 1.927 33.601 31.823 -0.247 0.000 0.995 91 V HN 0.684 nan 8.190 nan 0.000 0.429 92 I N 3.410 123.795 120.570 -0.309 0.000 2.389 92 I HA 0.840 5.010 4.170 0.000 0.000 0.288 92 I C 0.561 176.621 176.117 -0.095 0.000 0.999 92 I CA 0.119 61.312 61.300 -0.178 0.000 1.129 92 I CB 1.689 39.650 38.000 -0.066 0.000 1.288 92 I HN 0.906 nan 8.210 nan 0.000 0.444 93 G N 5.281 114.036 108.800 -0.075 0.000 2.344 93 G HA2 0.201 4.161 3.960 0.000 0.000 0.282 93 G HA3 0.201 4.161 3.960 0.000 0.000 0.282 93 G C -1.513 173.363 174.900 -0.040 0.000 1.281 93 G CA -0.649 44.422 45.100 -0.047 0.000 0.877 93 G HN 0.467 nan 8.290 nan 0.000 0.494 94 E N -1.393 118.789 120.200 -0.031 0.000 2.568 94 E HA 0.482 4.832 4.350 0.000 0.000 0.242 94 E C 1.480 178.065 176.600 -0.024 0.000 0.945 94 E CA -0.090 56.297 56.400 -0.021 0.000 0.918 94 E CB 1.273 30.967 29.700 -0.009 0.000 1.386 94 E HN 0.554 nan 8.360 nan 0.000 0.426 95 T N -1.005 113.540 114.554 -0.015 0.000 2.759 95 T HA -0.145 4.205 4.350 0.000 0.000 0.269 95 T C 1.730 176.421 174.700 -0.016 0.000 1.042 95 T CA 1.963 64.055 62.100 -0.013 0.000 1.140 95 T CB -0.745 68.120 68.868 -0.005 0.000 0.864 95 T HN 0.546 nan 8.240 nan 0.000 0.455 96 G N 1.252 110.042 108.800 -0.016 0.000 2.459 96 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 96 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 96 G C 1.514 176.395 174.900 -0.031 0.000 1.183 96 G CA 1.084 46.172 45.100 -0.019 0.000 0.776 96 G HN 0.532 nan 8.290 nan 0.000 0.552 97 L N 0.452 121.650 121.223 -0.041 0.000 2.027 97 L HA 0.123 4.463 4.340 0.000 0.000 0.206 97 L C 2.787 179.622 176.870 -0.060 0.000 1.074 97 L CA 2.001 56.806 54.840 -0.058 0.000 0.745 97 L CB -0.432 41.588 42.059 -0.064 0.000 0.898 97 L HN 0.124 nan 8.230 nan 0.000 0.433 98 K N -0.597 119.771 120.400 -0.053 0.000 2.057 98 K HA -0.147 4.173 4.320 0.000 0.000 0.207 98 K C 2.185 178.770 176.600 -0.026 0.000 1.049 98 K CA 1.687 57.944 56.287 -0.050 0.000 0.931 98 K CB -0.284 32.188 32.500 -0.047 0.000 0.714 98 K HN 0.601 nan 8.250 nan 0.000 0.440 99 S N 0.728 116.418 115.700 -0.017 0.000 2.387 99 S HA -0.037 4.433 4.470 0.000 0.000 0.226 99 S C 2.284 176.885 174.600 0.002 0.000 1.026 99 S CA 0.757 58.956 58.200 -0.003 0.000 0.972 99 S CB -0.161 63.038 63.200 -0.002 0.000 0.814 99 S HN 0.275 nan 8.310 nan 0.000 0.477 100 A N 1.959 124.773 122.820 -0.011 0.000 1.933 100 A HA 0.093 4.413 4.320 0.000 0.000 0.218 100 A C 2.209 179.797 177.584 0.008 0.000 1.175 100 A CA 1.462 53.494 52.037 -0.007 0.000 0.628 100 A CB -0.789 18.193 19.000 -0.030 0.000 0.814 100 A HN 0.592 nan 8.150 nan 0.000 0.444 101 I N -0.615 119.948 120.570 -0.012 0.000 2.286 101 I HA -0.189 3.981 4.170 0.000 0.000 0.245 101 I C 2.951 179.143 176.117 0.126 0.000 1.104 101 I CA 0.815 62.119 61.300 0.006 0.000 1.397 101 I CB -0.310 37.625 38.000 -0.108 0.000 1.072 101 I HN 0.348 nan 8.210 nan 0.000 0.417 102 A N 0.963 123.826 122.820 0.071 0.000 1.877 102 A HA -0.198 4.122 4.320 0.000 0.000 0.216 102 A C 2.536 180.163 177.584 0.072 0.000 1.186 102 A CA 1.910 53.993 52.037 0.077 0.000 0.620 102 A CB -0.925 18.099 19.000 0.041 0.000 0.822 102 A HN 0.415 nan 8.150 nan 0.000 0.443 103 A N -0.471 122.382 122.820 0.054 0.000 2.024 103 A HA 0.181 4.501 4.320 0.000 0.000 0.220 103 A C 2.127 179.742 177.584 0.052 0.000 1.164 103 A CA 1.812 53.874 52.037 0.042 0.000 0.643 103 A CB -0.706 18.312 19.000 0.031 0.000 0.806 103 A HN 1.164 nan 8.150 nan 0.000 0.451 104 A N -1.788 121.093 122.820 0.101 0.000 2.302 104 A HA 0.438 4.758 4.320 0.000 0.000 0.219 104 A C 1.654 179.245 177.584 0.013 0.000 1.243 104 A CA 1.025 53.130 52.037 0.115 0.000 0.856 104 A CB -1.012 18.137 19.000 0.248 0.000 0.893 104 A HN 1.847 nan 8.150 nan 0.000 0.491 105 G N -2.010 106.789 108.800 -0.001 0.000 2.159 105 G HA2 -0.290 3.670 3.960 0.000 0.000 0.256 105 G HA3 -0.290 3.670 3.960 0.000 0.000 0.256 105 G C -0.118 174.676 174.900 -0.176 0.000 0.977 105 G CA 0.271 45.308 45.100 -0.105 0.000 0.652 105 G HN 0.445 nan 8.290 nan 0.000 0.531 106 Y N 0.351 120.656 120.300 0.008 0.000 2.336 106 Y HA 0.465 5.015 4.550 0.000 0.000 0.335 106 Y C 1.019 176.936 175.900 0.029 0.000 1.046 106 Y CA -0.263 57.853 58.100 0.026 0.000 1.198 106 Y CB 1.396 39.864 38.460 0.014 0.000 1.182 106 Y HN 0.470 nan 8.280 nan 0.000 0.502 107 V N 0.560 120.562 119.914 0.146 0.000 2.617 107 V HA 0.413 4.533 4.120 0.000 0.000 0.298 107 V C -0.061 176.113 176.094 0.133 0.000 1.048 107 V CA -1.307 61.057 62.300 0.107 0.000 0.964 107 V CB 1.700 33.562 31.823 0.064 0.000 1.004 107 V HN 0.817 nan 8.190 nan 0.000 0.466 108 E N 2.406 122.673 120.200 0.112 0.000 2.351 108 E HA 0.137 4.487 4.350 0.000 0.000 0.266 108 E C -0.531 176.150 176.600 0.134 0.000 1.031 108 E CA -0.018 56.462 56.400 0.135 0.000 0.911 108 E CB 0.510 30.282 29.700 0.120 0.000 0.986 108 E HN 0.779 nan 8.360 nan 0.000 0.446 109 E N 4.784 125.082 120.200 0.164 0.000 2.218 109 E HA 0.122 4.472 4.350 0.000 0.000 0.263 109 E C -0.192 176.466 176.600 0.096 0.000 0.879 109 E CA -0.519 55.947 56.400 0.111 0.000 0.762 109 E CB 1.483 31.240 29.700 0.095 0.000 1.166 109 E HN 0.523 nan 8.360 nan 0.000 0.415 110 L N 3.193 124.425 121.223 0.016 0.000 2.307 110 L HA 0.040 4.380 4.340 0.000 0.000 0.211 110 L C 1.848 178.640 176.870 -0.129 0.000 1.099 110 L CA 0.895 55.665 54.840 -0.117 0.000 0.816 110 L CB -0.120 41.867 42.059 -0.119 0.000 0.952 110 L HN 0.393 nan 8.230 nan 0.000 0.455 111 E N 0.377 120.539 120.200 -0.064 0.000 2.022 111 E HA 0.024 4.374 4.350 0.000 0.000 0.190 111 E C 0.335 176.905 176.600 -0.050 0.000 0.973 111 E CA 0.855 57.219 56.400 -0.060 0.000 0.816 111 E CB -0.270 29.407 29.700 -0.038 0.000 0.781 111 E HN 0.362 nan 8.360 nan 0.000 0.456 112 N N 1.754 120.439 118.700 -0.024 0.000 2.813 112 N HA 0.194 4.934 4.740 0.000 0.000 0.282 112 N C -2.621 172.891 175.510 0.003 0.000 1.748 112 N CA -0.861 52.178 53.050 -0.019 0.000 0.860 112 N CB 1.348 39.823 38.487 -0.020 0.000 1.204 112 N HN 0.042 nan 8.380 nan 0.000 0.490 113 P HA 0.112 nan 4.420 nan 0.000 0.274 113 P C 0.287 177.606 177.300 0.031 0.000 1.231 113 P CA -0.250 62.892 63.100 0.071 0.000 0.790 113 P CB 1.625 33.407 31.700 0.136 0.000 0.951 114 A N 2.296 125.131 122.820 0.026 0.000 1.968 114 A HA -0.024 4.296 4.320 0.000 0.000 0.217 114 A C 0.378 177.784 177.584 -0.296 0.000 1.169 114 A CA 1.262 53.204 52.037 -0.158 0.000 0.638 114 A CB -0.782 18.102 19.000 -0.192 0.000 0.812 114 A HN 0.608 nan 8.150 nan 0.000 0.446 115 Y N -2.504 117.843 120.300 0.079 0.000 2.499 115 Y HA 0.569 5.119 4.550 0.000 0.000 0.347 115 Y C -0.485 175.461 175.900 0.077 0.000 0.987 115 Y CA -1.016 57.120 58.100 0.060 0.000 1.044 115 Y CB 2.192 40.651 38.460 -0.003 0.000 1.245 115 Y HN -0.203 nan 8.280 nan 0.000 0.461 116 V N 3.804 123.880 119.914 0.269 0.000 2.357 116 V HA 0.373 4.494 4.120 0.000 0.000 0.281 116 V C -1.013 175.218 176.094 0.229 0.000 1.015 116 V CA -0.752 61.678 62.300 0.216 0.000 0.827 116 V CB 1.309 33.213 31.823 0.134 0.000 1.018 116 V HN 0.548 nan 8.190 nan 0.000 0.432 117 V N 5.851 125.831 119.914 0.110 0.000 2.398 117 V HA 0.532 4.652 4.120 0.000 0.000 0.286 117 V C -0.173 175.940 176.094 0.032 0.000 1.026 117 V CA -0.577 61.753 62.300 0.051 0.000 0.868 117 V CB 1.923 33.709 31.823 -0.062 0.000 0.982 117 V HN 0.527 nan 8.190 nan 0.000 0.443 118 V N 4.471 124.429 119.914 0.075 0.000 2.376 118 V HA 0.820 4.940 4.120 0.000 0.000 0.287 118 V C 0.585 176.705 176.094 0.044 0.000 1.015 118 V CA -0.067 62.278 62.300 0.075 0.000 0.834 118 V CB 1.315 33.255 31.823 0.195 0.000 1.001 118 V HN 0.975 nan 8.190 nan 0.000 0.428 119 G N 3.320 112.128 108.800 0.014 0.000 3.013 119 G HA2 0.627 4.587 3.960 0.000 0.000 0.278 119 G HA3 0.627 4.587 3.960 0.000 0.000 0.278 119 G C -0.920 173.990 174.900 0.016 0.000 1.353 119 G CA -0.878 44.228 45.100 0.011 0.000 1.043 119 G HN 0.544 nan 8.290 nan 0.000 0.523 120 L N 0.871 122.100 121.223 0.010 0.000 2.416 120 L HA 0.379 4.719 4.340 0.000 0.000 0.272 120 L C -1.209 175.665 176.870 0.007 0.000 1.161 120 L CA 0.207 55.055 54.840 0.014 0.000 0.845 120 L CB 1.282 43.346 42.059 0.009 0.000 1.119 120 L HN 0.440 nan 8.230 nan 0.000 0.464 121 D N 2.453 122.861 120.400 0.013 0.000 2.421 121 D HA 0.134 4.774 4.640 0.000 0.000 0.254 121 D C 0.902 177.214 176.300 0.019 0.000 1.238 121 D CA -0.236 53.770 54.000 0.010 0.000 0.919 121 D CB 1.480 42.284 40.800 0.006 0.000 1.152 121 D HN 0.592 nan 8.370 nan 0.000 0.552 122 S N 2.733 118.444 115.700 0.018 0.000 2.584 122 S HA -0.152 4.318 4.470 0.000 0.000 0.240 122 S C 1.063 175.678 174.600 0.025 0.000 0.975 122 S CA 0.606 58.820 58.200 0.023 0.000 0.949 122 S CB 0.153 63.366 63.200 0.022 0.000 0.761 122 S HN 0.348 nan 8.310 nan 0.000 0.536 123 Q N 0.640 120.454 119.800 0.024 0.000 2.106 123 Q HA 0.440 4.780 4.340 0.000 0.000 0.273 123 Q C -0.454 175.566 176.000 0.034 0.000 0.853 123 Q CA -0.251 55.569 55.803 0.028 0.000 1.118 123 Q CB 0.892 29.644 28.738 0.024 0.000 1.240 123 Q HN 0.372 nan 8.270 nan 0.000 0.445 124 V N 1.367 121.303 119.914 0.037 0.000 2.872 124 V HA 0.385 4.505 4.120 0.000 0.000 0.307 124 V C -0.042 176.088 176.094 0.060 0.000 1.072 124 V CA 0.993 63.320 62.300 0.045 0.000 1.148 124 V CB 0.953 32.802 31.823 0.044 0.000 0.954 124 V HN 0.608 nan 8.190 nan 0.000 0.490 125 T N 3.155 117.752 114.554 0.072 0.000 2.907 125 T HA 0.331 4.681 4.350 0.000 0.000 0.292 125 T C 0.404 175.176 174.700 0.121 0.000 1.043 125 T CA -0.126 62.033 62.100 0.099 0.000 1.003 125 T CB 1.118 70.042 68.868 0.094 0.000 1.084 125 T HN 0.609 nan 8.240 nan 0.000 0.483 126 Y N 1.381 121.697 120.300 0.028 0.000 2.139 126 Y HA -0.227 4.323 4.550 0.000 0.000 0.282 126 Y C 2.452 178.364 175.900 0.020 0.000 1.179 126 Y CA 2.619 60.732 58.100 0.022 0.000 1.161 126 Y CB -0.176 38.292 38.460 0.013 0.000 0.970 126 Y HN 0.954 nan 8.280 nan 0.000 0.511 127 E N 0.129 120.426 120.200 0.161 0.000 2.070 127 E HA -0.288 4.062 4.350 0.000 0.000 0.197 127 E C 2.050 178.646 176.600 -0.006 0.000 1.004 127 E CA 2.462 58.908 56.400 0.076 0.000 0.805 127 E CB -0.448 29.308 29.700 0.092 0.000 0.744 127 E HN 0.604 nan 8.360 nan 0.000 0.451 128 M N -0.431 119.198 119.600 0.049 0.000 2.086 128 M HA -0.150 4.330 4.480 0.000 0.000 0.261 128 M C 1.925 178.256 176.300 0.052 0.000 1.067 128 M CA 1.014 56.392 55.300 0.130 0.000 1.116 128 M CB -0.266 32.421 32.600 0.145 0.000 1.348 128 M HN 0.201 nan 8.290 nan 0.000 0.407 129 L N 0.112 121.292 121.223 -0.071 0.000 2.083 129 L HA -0.124 4.216 4.340 0.000 0.000 0.209 129 L C 2.822 179.525 176.870 -0.278 0.000 1.083 129 L CA 1.969 56.710 54.840 -0.166 0.000 0.752 129 L CB -2.106 39.812 42.059 -0.235 0.000 0.899 129 L HN 0.281 nan 8.230 nan 0.000 0.433 130 A N 0.255 122.839 122.820 -0.393 0.000 1.858 130 A HA -0.191 4.129 4.320 0.000 0.000 0.216 130 A C 2.356 179.797 177.584 -0.237 0.000 1.190 130 A CA 1.586 53.415 52.037 -0.347 0.000 0.617 130 A CB -0.641 18.196 19.000 -0.272 0.000 0.827 130 A HN 0.324 nan 8.150 nan 0.000 0.443 131 I N -0.197 120.226 120.570 -0.245 0.000 2.151 131 I HA -0.347 3.823 4.170 0.000 0.000 0.243 131 I C 2.991 178.886 176.117 -0.370 0.000 1.080 131 I CA 1.329 62.409 61.300 -0.367 0.000 1.339 131 I CB -0.401 37.228 38.000 -0.618 0.000 1.039 131 I HN 0.386 nan 8.210 nan 0.000 0.409 132 A N 0.148 122.828 122.820 -0.233 0.000 1.902 132 A HA -0.192 4.128 4.320 0.000 0.000 0.217 132 A C 2.368 179.833 177.584 -0.198 0.000 1.181 132 A CA 2.364 54.346 52.037 -0.091 0.000 0.623 132 A CB -1.065 17.975 19.000 0.067 0.000 0.818 132 A HN 0.400 nan 8.150 nan 0.000 0.443 133 T N 0.312 114.738 114.554 -0.213 0.000 2.684 133 T HA -0.124 4.226 4.350 0.000 0.000 0.267 133 T C 1.722 176.315 174.700 -0.179 0.000 1.036 133 T CA 1.591 63.561 62.100 -0.216 0.000 1.148 133 T CB -0.298 68.455 68.868 -0.193 0.000 0.863 133 T HN 0.207 nan 8.240 nan 0.000 0.436 134 L N 1.049 122.174 121.223 -0.165 0.000 2.056 134 L HA 0.137 4.477 4.340 0.000 0.000 0.207 134 L C 2.793 179.587 176.870 -0.126 0.000 1.078 134 L CA 1.408 56.169 54.840 -0.131 0.000 0.749 134 L CB -1.407 40.577 42.059 -0.126 0.000 0.901 134 L HN 0.239 nan 8.230 nan 0.000 0.433 135 A N -0.658 122.074 122.820 -0.146 0.000 1.930 135 A HA -0.152 4.168 4.320 0.000 0.000 0.217 135 A C 2.335 179.860 177.584 -0.098 0.000 1.175 135 A CA 1.507 53.478 52.037 -0.110 0.000 0.627 135 A CB -0.615 18.326 19.000 -0.099 0.000 0.815 135 A HN 0.367 nan 8.150 nan 0.000 0.443 136 I N -0.461 120.020 120.570 -0.147 0.000 2.202 136 I HA -0.313 3.857 4.170 0.000 0.000 0.242 136 I C 2.708 178.762 176.117 -0.104 0.000 1.091 136 I CA 1.539 62.743 61.300 -0.161 0.000 1.368 136 I CB -0.478 37.317 38.000 -0.341 0.000 1.058 136 I HN 0.434 nan 8.210 nan 0.000 0.410 137 Q N 0.659 120.395 119.800 -0.106 0.000 2.181 137 Q HA -0.185 4.155 4.340 0.000 0.000 0.205 137 Q C 1.926 177.894 176.000 -0.054 0.000 0.980 137 Q CA 1.024 56.785 55.803 -0.071 0.000 0.862 137 Q CB -0.124 28.573 28.738 -0.069 0.000 0.905 137 Q HN 0.392 nan 8.270 nan 0.000 0.429 138 K N -0.708 119.657 120.400 -0.059 0.000 2.439 138 K HA -0.019 4.301 4.320 0.000 0.000 0.197 138 K C 1.147 177.723 176.600 -0.040 0.000 1.041 138 K CA 1.030 57.289 56.287 -0.047 0.000 0.970 138 K CB 0.468 32.938 32.500 -0.050 0.000 0.773 138 K HN 0.430 nan 8.250 nan 0.000 0.479 139 G N 0.371 109.148 108.800 -0.040 0.000 2.183 139 G HA2 -0.166 3.794 3.960 0.000 0.000 0.168 139 G HA3 -0.166 3.794 3.960 0.000 0.000 0.168 139 G C 0.177 175.055 174.900 -0.037 0.000 1.008 139 G CA -0.085 44.996 45.100 -0.033 0.000 0.677 139 G HN 0.450 nan 8.290 nan 0.000 0.498 140 A N 0.324 123.123 122.820 -0.035 0.000 2.445 140 A HA 0.625 4.945 4.320 0.000 0.000 0.242 140 A C 0.599 178.188 177.584 0.008 0.000 1.075 140 A CA 0.088 52.106 52.037 -0.032 0.000 0.777 140 A CB 0.535 19.535 19.000 0.001 0.000 1.013 140 A HN 1.509 nan 8.150 nan 0.000 0.493 141 L N 3.310 124.519 121.223 -0.024 0.000 2.456 141 L HA 0.298 4.638 4.340 0.000 0.000 0.277 141 L C -0.482 176.530 176.870 0.237 0.000 1.124 141 L CA -0.240 54.645 54.840 0.075 0.000 0.880 141 L CB -0.493 41.573 42.059 0.012 0.000 1.192 141 L HN 0.515 nan 8.230 nan 0.000 0.463 142 F N 7.382 127.345 119.950 0.022 0.000 2.434 142 F HA 0.433 4.961 4.527 0.000 0.000 0.358 142 F C -0.231 175.543 175.800 -0.044 0.000 1.136 142 F CA -1.236 56.758 58.000 -0.009 0.000 1.157 142 F CB -0.048 38.923 39.000 -0.048 0.000 1.167 142 F HN 0.371 nan 8.300 nan 0.000 0.539 143 I N 5.129 125.751 120.570 0.086 0.000 2.378 143 I HA 0.394 4.564 4.170 0.000 0.000 0.291 143 I C 0.519 176.446 176.117 -0.316 0.000 0.992 143 I CA -0.809 60.385 61.300 -0.176 0.000 1.154 143 I CB 1.763 39.762 38.000 -0.001 0.000 1.315 143 I HN 0.680 nan 8.210 nan 0.000 0.448 144 G N 2.646 111.103 108.800 -0.571 0.000 2.335 144 G HA2 0.349 4.309 3.960 0.000 0.000 0.314 144 G HA3 0.349 4.309 3.960 0.000 0.000 0.314 144 G C 0.935 175.818 174.900 -0.028 0.000 1.129 144 G CA -0.211 44.640 45.100 -0.415 0.000 0.912 144 G HN 0.748 nan 8.290 nan 0.000 0.443 145 T N 0.267 114.837 114.554 0.027 0.000 2.684 145 T HA -0.106 4.244 4.350 0.000 0.000 0.267 145 T C 0.865 175.597 174.700 0.053 0.000 1.036 145 T CA 1.180 63.286 62.100 0.010 0.000 1.148 145 T CB -0.302 68.552 68.868 -0.023 0.000 0.863 145 T HN 0.647 nan 8.240 nan 0.000 0.436 146 N N 0.465 119.228 118.700 0.106 0.000 2.405 146 N HA 0.258 4.998 4.740 0.000 0.000 0.274 146 N C -3.049 172.364 175.510 -0.162 0.000 1.170 146 N CA -1.859 51.177 53.050 -0.024 0.000 0.848 146 N CB 1.884 40.320 38.487 -0.085 0.000 1.629 146 N HN 0.010 nan 8.380 nan 0.000 0.481 147 P HA 0.017 nan 4.420 nan 0.000 0.245 147 P C -0.643 176.379 177.300 -0.464 0.000 1.206 147 P CA 0.332 62.849 63.100 -0.971 0.000 0.781 147 P CB 0.255 31.279 31.700 -1.126 0.000 0.994 148 D N 1.011 121.232 120.400 -0.299 0.000 2.662 148 D HA -0.084 4.556 4.640 0.000 0.000 0.233 148 D C 1.196 177.410 176.300 -0.144 0.000 1.129 148 D CA 0.254 54.126 54.000 -0.213 0.000 0.851 148 D CB 1.116 41.813 40.800 -0.170 0.000 1.152 148 D HN -0.004 nan 8.370 nan 0.000 0.507 149 L N 3.029 124.178 121.223 -0.123 0.000 2.240 149 L HA -0.000 4.340 4.340 0.000 0.000 0.211 149 L C 0.944 177.801 176.870 -0.022 0.000 1.106 149 L CA 1.235 56.040 54.840 -0.058 0.000 0.793 149 L CB -0.294 41.740 42.059 -0.041 0.000 0.927 149 L HN 0.350 nan 8.230 nan 0.000 0.446 150 N N -1.335 117.348 118.700 -0.028 0.000 2.405 150 N HA 0.395 5.135 4.740 0.000 0.000 0.285 150 N C -1.259 174.247 175.510 -0.007 0.000 1.262 150 N CA -0.541 52.512 53.050 0.005 0.000 0.773 150 N CB 2.894 41.410 38.487 0.047 0.000 1.490 150 N HN -0.228 nan 8.380 nan 0.000 0.486 151 I N 1.568 122.147 120.570 0.015 0.000 2.439 151 I HA 0.400 4.570 4.170 0.000 0.000 0.285 151 I C -2.682 173.457 176.117 0.036 0.000 1.021 151 I CA -2.293 59.015 61.300 0.015 0.000 1.091 151 I CB 1.839 39.848 38.000 0.015 0.000 1.242 151 I HN 0.258 nan 8.210 nan 0.000 0.439 152 P HA 0.362 nan 4.420 nan 0.000 0.276 152 P C -1.022 176.311 177.300 0.055 0.000 1.243 152 P CA -0.020 63.116 63.100 0.060 0.000 0.768 152 P CB 0.755 32.497 31.700 0.071 0.000 0.856 153 T N -1.079 113.506 114.554 0.051 0.000 2.647 153 T HA 0.330 4.680 4.350 0.000 0.000 0.295 153 T C 0.954 175.681 174.700 0.045 0.000 1.126 153 T CA -0.504 61.626 62.100 0.050 0.000 1.040 153 T CB 1.088 69.982 68.868 0.043 0.000 1.472 153 T HN 0.134 nan 8.240 nan 0.000 0.500 154 E N 0.515 120.740 120.200 0.042 0.000 2.012 154 E HA -0.071 4.279 4.350 0.000 0.000 0.197 154 E C 2.234 178.852 176.600 0.030 0.000 1.007 154 E CA 1.703 58.125 56.400 0.036 0.000 0.816 154 E CB -0.264 29.456 29.700 0.033 0.000 0.762 154 E HN 0.601 nan 8.360 nan 0.000 0.451 155 R N -0.521 119.995 120.500 0.028 0.000 2.170 155 R HA 0.016 4.356 4.340 0.000 0.000 0.242 155 R C 1.124 177.439 176.300 0.024 0.000 1.145 155 R CA 0.859 56.974 56.100 0.024 0.000 0.984 155 R CB -0.288 30.026 30.300 0.024 0.000 0.869 155 R HN 0.326 nan 8.270 nan 0.000 0.455 156 G N -0.657 108.160 108.800 0.029 0.000 2.270 156 G HA2 -0.082 3.878 3.960 0.000 0.000 0.268 156 G HA3 -0.082 3.878 3.960 0.000 0.000 0.268 156 G C -1.381 173.541 174.900 0.036 0.000 1.312 156 G CA -1.053 44.064 45.100 0.029 0.000 1.050 156 G HN 0.019 nan 8.290 nan 0.000 0.474 157 L N 1.026 122.272 121.223 0.039 0.000 2.369 157 L HA 0.516 4.856 4.340 0.000 0.000 0.279 157 L C 0.798 177.692 176.870 0.040 0.000 1.108 157 L CA 0.189 55.059 54.840 0.049 0.000 0.852 157 L CB 0.631 42.727 42.059 0.062 0.000 1.169 157 L HN 0.510 nan 8.230 nan 0.000 0.452 158 M N 4.581 124.203 119.600 0.038 0.000 2.811 158 M HA 0.468 4.948 4.480 0.000 0.000 0.303 158 M C -2.304 174.014 176.300 0.030 0.000 1.227 158 M CA -1.897 53.422 55.300 0.032 0.000 0.874 158 M CB 1.767 34.385 32.600 0.031 0.000 1.681 158 M HN 0.207 nan 8.290 nan 0.000 0.500 159 P HA 0.019 nan 4.420 nan 0.000 0.260 159 P C -0.649 176.666 177.300 0.024 0.000 1.185 159 P CA 0.281 63.398 63.100 0.029 0.000 0.763 159 P CB 0.084 31.805 31.700 0.035 0.000 0.776 160 G N 2.364 111.173 108.800 0.015 0.000 2.531 160 G HA2 0.423 4.383 3.960 0.000 0.000 0.313 160 G HA3 0.423 4.383 3.960 0.000 0.000 0.313 160 G C 1.077 175.986 174.900 0.015 0.000 1.238 160 G CA -0.164 44.938 45.100 0.003 0.000 0.994 160 G HN 0.420 nan 8.290 nan 0.000 0.493 161 A N -0.525 122.302 122.820 0.011 0.000 1.986 161 A HA 0.009 4.329 4.320 0.000 0.000 0.220 161 A C 2.523 180.159 177.584 0.086 0.000 1.171 161 A CA 2.471 54.534 52.037 0.045 0.000 0.640 161 A CB -0.968 18.054 19.000 0.037 0.000 0.811 161 A HN 1.095 nan 8.150 nan 0.000 0.451 162 G N -0.846 107.973 108.800 0.033 0.000 2.422 162 G HA2 0.049 4.009 3.960 0.000 0.000 0.218 162 G HA3 0.049 4.009 3.960 0.000 0.000 0.218 162 G C 1.640 176.595 174.900 0.092 0.000 1.140 162 G CA 1.253 46.379 45.100 0.043 0.000 0.775 162 G HN 0.797 nan 8.290 nan 0.000 0.545 163 A N 0.126 122.981 122.820 0.058 0.000 1.968 163 A HA 0.224 4.544 4.320 0.000 0.000 0.217 163 A C 2.288 179.924 177.584 0.087 0.000 1.169 163 A CA 0.983 53.059 52.037 0.065 0.000 0.638 163 A CB -0.253 18.774 19.000 0.045 0.000 0.812 163 A HN 0.279 nan 8.150 nan 0.000 0.446 164 L N 0.138 121.416 121.223 0.091 0.000 2.093 164 L HA -0.113 4.227 4.340 0.000 0.000 0.208 164 L C 1.991 178.945 176.870 0.140 0.000 1.085 164 L CA 1.846 56.745 54.840 0.097 0.000 0.755 164 L CB -0.836 41.274 42.059 0.085 0.000 0.904 164 L HN 0.383 nan 8.230 nan 0.000 0.435 165 N N -0.807 118.005 118.700 0.186 0.000 2.244 165 N HA -0.112 4.628 4.740 0.000 0.000 0.183 165 N C 1.847 177.500 175.510 0.239 0.000 1.016 165 N CA 1.090 54.292 53.050 0.254 0.000 0.866 165 N CB -0.212 38.420 38.487 0.241 0.000 0.980 165 N HN 0.354 nan 8.380 nan 0.000 0.430 166 A N 0.758 123.689 122.820 0.184 0.000 1.972 166 A HA -0.075 4.245 4.320 0.000 0.000 0.219 166 A C 1.955 179.609 177.584 0.117 0.000 1.169 166 A CA 0.819 52.943 52.037 0.144 0.000 0.635 166 A CB -0.587 18.477 19.000 0.108 0.000 0.810 166 A HN 0.280 nan 8.150 nan 0.000 0.446 167 L N -0.025 121.260 121.223 0.104 0.000 2.017 167 L HA -0.074 4.266 4.340 0.000 0.000 0.208 167 L C 2.126 179.029 176.870 0.056 0.000 1.073 167 L CA 1.903 56.785 54.840 0.071 0.000 0.745 167 L CB -1.273 40.821 42.059 0.059 0.000 0.894 167 L HN 0.433 nan 8.230 nan 0.000 0.432 168 L N -0.324 120.946 121.223 0.079 0.000 2.217 168 L HA -0.142 4.198 4.340 0.000 0.000 0.211 168 L C 2.555 179.464 176.870 0.065 0.000 1.107 168 L CA 1.174 56.021 54.840 0.011 0.000 0.783 168 L CB -0.386 41.654 42.059 -0.031 0.000 0.919 168 L HN 0.403 nan 8.230 nan 0.000 0.442 169 E N 0.686 121.006 120.200 0.200 0.000 2.107 169 E HA -0.197 4.153 4.350 0.000 0.000 0.191 169 E C 2.240 178.900 176.600 0.099 0.000 0.982 169 E CA 1.039 57.561 56.400 0.203 0.000 0.809 169 E CB 0.071 29.882 29.700 0.185 0.000 0.756 169 E HN 0.426 nan 8.360 nan 0.000 0.459 170 A N 1.059 123.924 122.820 0.076 0.000 1.930 170 A HA -0.015 4.306 4.320 0.000 0.000 0.217 170 A C 2.324 179.924 177.584 0.028 0.000 1.175 170 A CA 1.574 53.641 52.037 0.050 0.000 0.627 170 A CB -0.552 18.478 19.000 0.050 0.000 0.815 170 A HN 0.392 nan 8.150 nan 0.000 0.443 171 A N -0.756 122.070 122.820 0.010 0.000 2.016 171 A HA 0.062 4.382 4.320 0.000 0.000 0.217 171 A C 2.228 179.790 177.584 -0.036 0.000 1.162 171 A CA 2.081 54.108 52.037 -0.017 0.000 0.662 171 A CB -0.681 18.292 19.000 -0.045 0.000 0.812 171 A HN 0.721 nan 8.150 nan 0.000 0.450 172 T N -6.710 107.819 114.554 -0.042 0.000 2.990 172 T HA 0.255 4.605 4.350 0.000 0.000 0.250 172 T C 0.955 175.652 174.700 -0.006 0.000 1.041 172 T CA 0.612 62.679 62.100 -0.054 0.000 1.010 172 T CB 0.238 69.032 68.868 -0.124 0.000 1.003 172 T HN 0.234 nan 8.240 nan 0.000 0.499 173 R N -0.094 120.420 120.500 0.024 0.000 3.954 173 R HA -0.116 4.224 4.340 0.000 0.000 0.422 173 R C -0.220 176.114 176.300 0.057 0.000 1.091 173 R CA 0.817 56.939 56.100 0.037 0.000 1.168 173 R CB -2.638 27.674 30.300 0.021 0.000 1.752 173 R HN 0.792 nan 8.270 nan 0.000 0.547 174 V N -0.236 119.733 119.914 0.092 0.000 2.409 174 V HA 0.566 4.686 4.120 0.000 0.000 0.291 174 V C 0.260 176.481 176.094 0.211 0.000 1.020 174 V CA -0.824 61.557 62.300 0.135 0.000 0.848 174 V CB 1.727 33.637 31.823 0.145 0.000 0.990 174 V HN 0.221 nan 8.190 nan 0.000 0.430 175 K N 8.136 128.587 120.400 0.085 0.000 2.350 175 K HA 0.440 4.760 4.320 0.000 0.000 0.279 175 K C -2.287 174.170 176.600 -0.238 0.000 1.027 175 K CA -1.407 54.863 56.287 -0.028 0.000 0.969 175 K CB 1.022 33.504 32.500 -0.030 0.000 0.954 175 K HN 0.695 nan 8.250 nan 0.000 0.474 176 P HA 0.042 nan 4.420 nan 0.000 0.276 176 P C -0.755 176.040 177.300 -0.842 0.000 1.244 176 P CA -0.498 61.825 63.100 -1.296 0.000 0.801 176 P CB 0.955 31.295 31.700 -2.267 0.000 1.006 177 V N 3.030 122.581 119.914 -0.606 0.000 2.389 177 V HA 0.111 4.231 4.120 0.000 0.000 0.264 177 V C 0.331 176.143 176.094 -0.470 0.000 1.049 177 V CA -0.030 62.041 62.300 -0.381 0.000 0.932 177 V CB -1.097 30.607 31.823 -0.198 0.000 1.011 177 V HN 0.333 nan 8.190 nan 0.000 0.475 178 F N 5.146 124.945 119.950 -0.251 0.000 2.443 178 F HA 0.346 4.873 4.527 0.000 0.000 0.353 178 F C 1.200 176.847 175.800 -0.254 0.000 1.101 178 F CA -0.434 57.424 58.000 -0.236 0.000 1.226 178 F CB 0.959 39.844 39.000 -0.191 0.000 1.140 178 F HN 0.289 nan 8.300 nan 0.000 0.557 179 I N 1.297 121.858 120.570 -0.015 0.000 2.729 179 I HA 0.110 4.281 4.170 0.000 0.000 0.256 179 I C 1.624 177.696 176.117 -0.074 0.000 1.115 179 I CA 0.562 61.788 61.300 -0.124 0.000 1.446 179 I CB -1.354 36.558 38.000 -0.148 0.000 1.176 179 I HN 0.546 nan 8.210 nan 0.000 0.446 180 G N 1.455 110.225 108.800 -0.050 0.000 2.667 180 G HA2 0.084 4.044 3.960 0.000 0.000 0.250 180 G HA3 0.084 4.044 3.960 0.000 0.000 0.250 180 G C 0.037 174.870 174.900 -0.112 0.000 1.212 180 G CA -0.394 44.654 45.100 -0.086 0.000 0.874 180 G HN 0.224 nan 8.290 nan 0.000 0.561 181 K N 1.153 121.482 120.400 -0.119 0.000 2.527 181 K HA 0.030 4.351 4.320 0.000 0.000 0.278 181 K C -1.534 174.954 176.600 -0.186 0.000 0.981 181 K CA -0.561 55.645 56.287 -0.136 0.000 1.009 181 K CB 0.954 33.374 32.500 -0.134 0.000 0.895 181 K HN 0.293 nan 8.250 nan 0.000 0.493 182 P HA -0.034 nan 4.420 nan 0.000 0.257 182 P C -0.754 176.473 177.300 -0.121 0.000 1.281 182 P CA 0.135 63.141 63.100 -0.157 0.000 0.826 182 P CB 0.288 31.878 31.700 -0.183 0.000 1.237 183 N N 0.693 119.326 118.700 -0.112 0.000 2.416 183 N HA 0.036 4.776 4.740 0.000 0.000 0.246 183 N C 1.642 177.112 175.510 -0.067 0.000 1.260 183 N CA 0.382 53.385 53.050 -0.079 0.000 0.897 183 N CB 0.779 39.233 38.487 -0.056 0.000 1.110 183 N HN -0.036 nan 8.380 nan 0.000 0.439 184 A N 2.427 125.213 122.820 -0.056 0.000 1.883 184 A HA -0.168 4.152 4.320 0.000 0.000 0.217 184 A C 2.196 179.760 177.584 -0.034 0.000 1.186 184 A CA 1.241 53.253 52.037 -0.042 0.000 0.624 184 A CB -0.651 18.330 19.000 -0.032 0.000 0.822 184 A HN 0.739 nan 8.150 nan 0.000 0.444 185 I N -0.576 119.960 120.570 -0.058 0.000 2.113 185 I HA -0.312 3.858 4.170 0.000 0.000 0.242 185 I C 2.468 178.591 176.117 0.012 0.000 1.064 185 I CA 2.032 63.304 61.300 -0.047 0.000 1.320 185 I CB -0.341 37.552 38.000 -0.178 0.000 1.028 185 I HN 0.462 nan 8.210 nan 0.000 0.406 186 I N 0.063 120.634 120.570 0.001 0.000 2.315 186 I HA -0.294 3.876 4.170 0.000 0.000 0.248 186 I C 2.467 178.643 176.117 0.098 0.000 1.117 186 I CA 1.228 62.573 61.300 0.076 0.000 1.404 186 I CB 0.094 38.101 38.000 0.012 0.000 1.071 186 I HN 0.185 nan 8.210 nan 0.000 0.419 187 M N 0.367 119.982 119.600 0.025 0.000 2.099 187 M HA -0.174 4.306 4.480 0.000 0.000 0.262 187 M C 1.922 178.222 176.300 -0.000 0.000 1.067 187 M CA 1.788 57.091 55.300 0.004 0.000 1.124 187 M CB -1.996 30.587 32.600 -0.029 0.000 1.353 187 M HN 0.324 nan 8.290 nan 0.000 0.410 188 N N 0.373 119.075 118.700 0.004 0.000 2.043 188 N HA -0.177 4.563 4.740 0.000 0.000 0.193 188 N C 1.652 177.156 175.510 -0.010 0.000 1.037 188 N CA 1.289 54.338 53.050 -0.001 0.000 0.851 188 N CB -0.113 38.382 38.487 0.013 0.000 1.027 188 N HN 0.381 nan 8.380 nan 0.000 0.422 189 K N 0.558 120.971 120.400 0.021 0.000 2.152 189 K HA -0.034 4.286 4.320 0.000 0.000 0.206 189 K C 2.180 178.658 176.600 -0.203 0.000 1.048 189 K CA 0.896 57.170 56.287 -0.021 0.000 0.933 189 K CB -0.053 32.528 32.500 0.135 0.000 0.721 189 K HN 0.075 nan 8.250 nan 0.000 0.447 190 S N 1.162 116.782 115.700 -0.133 0.000 2.356 190 S HA -0.111 4.359 4.470 0.000 0.000 0.223 190 S C 1.806 176.303 174.600 -0.172 0.000 1.032 190 S CA 0.938 59.010 58.200 -0.213 0.000 1.005 190 S CB -0.162 63.030 63.200 -0.014 0.000 0.867 190 S HN 0.090 nan 8.310 nan 0.000 0.449 191 L N 1.833 122.998 121.223 -0.097 0.000 2.012 191 L HA -0.100 4.240 4.340 0.000 0.000 0.210 191 L C 2.454 179.271 176.870 -0.088 0.000 1.073 191 L CA 1.798 56.593 54.840 -0.075 0.000 0.748 191 L CB -1.066 40.964 42.059 -0.049 0.000 0.891 191 L HN 0.392 nan 8.230 nan 0.000 0.431 192 E N -1.083 119.060 120.200 -0.096 0.000 2.118 192 E HA -0.227 4.123 4.350 0.000 0.000 0.195 192 E C 2.284 178.811 176.600 -0.123 0.000 0.992 192 E CA 1.609 57.955 56.400 -0.090 0.000 0.804 192 E CB -0.033 29.622 29.700 -0.074 0.000 0.741 192 E HN 0.302 nan 8.360 nan 0.000 0.458 193 V N 0.426 120.217 119.914 -0.205 0.000 2.649 193 V HA -0.103 4.017 4.120 0.000 0.000 0.248 193 V C 2.137 178.134 176.094 -0.162 0.000 1.054 193 V CA 1.163 63.329 62.300 -0.223 0.000 1.073 193 V CB -0.091 31.488 31.823 -0.406 0.000 0.699 193 V HN 0.379 nan 8.190 nan 0.000 0.463 194 L N 1.992 123.128 121.223 -0.145 0.000 2.131 194 L HA 0.224 4.564 4.340 0.000 0.000 0.210 194 L C 1.809 178.643 176.870 -0.061 0.000 1.092 194 L CA 2.236 57.021 54.840 -0.092 0.000 0.759 194 L CB -0.843 41.180 42.059 -0.061 0.000 0.903 194 L HN 0.604 nan 8.230 nan 0.000 0.435 195 G N -0.576 108.189 108.800 -0.058 0.000 2.176 195 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 195 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 195 G C 0.399 175.289 174.900 -0.017 0.000 0.979 195 G CA 0.415 45.493 45.100 -0.036 0.000 0.641 195 G HN 0.809 nan 8.290 nan 0.000 0.530 196 I N -2.790 117.772 120.570 -0.014 0.000 2.785 196 I HA 0.753 4.923 4.170 0.000 0.000 0.302 196 I C 0.189 176.303 176.117 -0.004 0.000 1.069 196 I CA -1.467 59.834 61.300 0.001 0.000 1.045 196 I CB 1.340 39.352 38.000 0.020 0.000 1.236 196 I HN 0.027 nan 8.210 nan 0.000 0.429 197 Q N 3.236 123.039 119.800 0.005 0.000 2.333 197 Q HA 0.006 4.346 4.340 0.000 0.000 0.299 197 Q C 0.987 176.988 176.000 0.001 0.000 1.067 197 Q CA 0.307 56.113 55.803 0.004 0.000 0.943 197 Q CB 0.876 29.622 28.738 0.013 0.000 1.233 197 Q HN 0.636 nan 8.270 nan 0.000 0.401 198 R N 1.501 121.998 120.500 -0.005 0.000 2.103 198 R HA -0.203 4.137 4.340 0.000 0.000 0.242 198 R C 1.959 178.260 176.300 0.001 0.000 1.142 198 R CA 2.030 58.123 56.100 -0.012 0.000 0.960 198 R CB -0.162 30.130 30.300 -0.012 0.000 0.858 198 R HN 0.797 nan 8.270 nan 0.000 0.439 199 S N 0.150 115.859 115.700 0.016 0.000 2.500 199 S HA -0.112 4.358 4.470 0.000 0.000 0.239 199 S C 0.844 175.487 174.600 0.072 0.000 0.989 199 S CA 1.184 59.407 58.200 0.037 0.000 0.951 199 S CB -0.094 63.124 63.200 0.032 0.000 0.759 199 S HN 0.693 nan 8.310 nan 0.000 0.523 200 E N 0.188 120.428 120.200 0.068 0.000 2.876 200 E HA 0.614 4.964 4.350 0.000 0.000 0.208 200 E C 0.045 176.709 176.600 0.107 0.000 0.981 200 E CA -0.322 56.152 56.400 0.122 0.000 1.174 200 E CB 0.587 30.340 29.700 0.087 0.000 1.047 200 E HN 0.445 nan 8.360 nan 0.000 0.477 201 A N 0.802 123.627 122.820 0.008 0.000 2.311 201 A HA 0.717 5.037 4.320 0.000 0.000 0.334 201 A C -0.769 176.629 177.584 -0.311 0.000 1.139 201 A CA -0.751 51.216 52.037 -0.117 0.000 0.830 201 A CB 2.125 21.073 19.000 -0.088 0.000 1.234 201 A HN 0.134 nan 8.150 nan 0.000 0.483 202 V N 1.760 121.361 119.914 -0.521 0.000 2.841 202 V HA 0.687 4.807 4.120 0.000 0.000 0.310 202 V C -1.168 174.686 176.094 -0.400 0.000 1.090 202 V CA -0.696 61.170 62.300 -0.723 0.000 0.930 202 V CB 2.002 32.938 31.823 -1.478 0.000 1.014 202 V HN 1.042 nan 8.190 nan 0.000 0.425 203 M N 6.966 126.384 119.600 -0.304 0.000 2.088 203 M HA 0.610 5.090 4.480 0.000 0.000 0.346 203 M C -1.384 174.813 176.300 -0.172 0.000 1.111 203 M CA -0.042 55.151 55.300 -0.177 0.000 1.017 203 M CB 1.093 33.605 32.600 -0.147 0.000 1.568 203 M HN 0.379 nan 8.290 nan 0.000 0.445 204 V N 5.463 125.314 119.914 -0.106 0.000 2.398 204 V HA 0.979 5.099 4.120 0.000 0.000 0.286 204 V C 0.484 176.513 176.094 -0.110 0.000 1.026 204 V CA -0.208 62.019 62.300 -0.122 0.000 0.868 204 V CB 0.794 32.570 31.823 -0.077 0.000 0.982 204 V HN 0.996 nan 8.190 nan 0.000 0.443 205 G N 3.174 111.900 108.800 -0.124 0.000 2.559 205 G HA2 0.514 4.474 3.960 0.000 0.000 0.291 205 G HA3 0.514 4.474 3.960 0.000 0.000 0.291 205 G C -0.604 174.245 174.900 -0.085 0.000 1.424 205 G CA 0.096 45.131 45.100 -0.108 0.000 0.786 205 G HN 0.711 nan 8.290 nan 0.000 0.485 206 D N -1.896 118.464 120.400 -0.066 0.000 2.441 206 D HA 0.121 4.761 4.640 0.000 0.000 0.210 206 D C 0.306 176.649 176.300 0.071 0.000 1.102 206 D CA -0.221 53.772 54.000 -0.013 0.000 0.840 206 D CB 0.511 41.294 40.800 -0.028 0.000 0.990 206 D HN 0.196 nan 8.370 nan 0.000 0.505 207 N N 0.222 118.937 118.700 0.025 0.000 2.446 207 N HA 0.045 4.785 4.740 0.000 0.000 0.265 207 N C -0.458 175.079 175.510 0.045 0.000 0.975 207 N CA -0.556 52.520 53.050 0.044 0.000 0.928 207 N CB 0.883 39.231 38.487 -0.232 0.000 1.160 207 N HN 0.037 nan 8.380 nan 0.000 0.495 208 Y N 4.155 124.480 120.300 0.042 0.000 2.145 208 Y HA -0.140 4.410 4.550 0.000 0.000 0.286 208 Y C 1.579 177.450 175.900 -0.048 0.000 1.145 208 Y CA 1.484 59.585 58.100 0.002 0.000 1.148 208 Y CB 0.062 38.548 38.460 0.043 0.000 0.981 208 Y HN 0.537 nan 8.280 nan 0.000 0.507 209 L N -0.117 121.082 121.223 -0.042 0.000 2.083 209 L HA -0.178 4.162 4.340 0.000 0.000 0.209 209 L C 2.518 179.231 176.870 -0.262 0.000 1.083 209 L CA 2.452 57.188 54.840 -0.174 0.000 0.752 209 L CB -1.423 40.579 42.059 -0.094 0.000 0.899 209 L HN 0.578 nan 8.230 nan 0.000 0.433 210 T N -5.738 108.658 114.554 -0.264 0.000 3.082 210 T HA 0.021 4.371 4.350 0.000 0.000 0.235 210 T C 1.571 176.141 174.700 -0.217 0.000 0.991 210 T CA 0.319 62.270 62.100 -0.249 0.000 1.220 210 T CB -0.337 68.374 68.868 -0.262 0.000 0.909 210 T HN 0.080 nan 8.240 nan 0.000 0.424 211 D N 1.813 122.098 120.400 -0.191 0.000 2.077 211 D HA -0.006 4.634 4.640 0.000 0.000 0.196 211 D C 2.290 178.487 176.300 -0.172 0.000 0.986 211 D CA 0.920 54.826 54.000 -0.157 0.000 0.829 211 D CB -0.182 40.543 40.800 -0.125 0.000 0.983 211 D HN 0.238 nan 8.370 nan 0.000 0.453 212 I N 1.098 121.555 120.570 -0.188 0.000 2.226 212 I HA -0.180 3.990 4.170 0.000 0.000 0.245 212 I C 2.319 178.256 176.117 -0.300 0.000 1.100 212 I CA 0.889 62.062 61.300 -0.211 0.000 1.374 212 I CB -0.877 37.036 38.000 -0.145 0.000 1.057 212 I HN 0.045 nan 8.210 nan 0.000 0.413 213 M N 0.498 119.849 119.600 -0.414 0.000 2.296 213 M HA -0.041 4.439 4.480 0.000 0.000 0.265 213 M C 2.415 178.583 176.300 -0.219 0.000 1.064 213 M CA 1.199 56.289 55.300 -0.351 0.000 1.109 213 M CB -1.304 31.073 32.600 -0.372 0.000 1.396 213 M HN 0.248 nan 8.290 nan 0.000 0.430 214 A N -0.011 122.691 122.820 -0.196 0.000 1.978 214 A HA -0.018 4.302 4.320 0.000 0.000 0.220 214 A C 2.383 179.892 177.584 -0.125 0.000 1.170 214 A CA 1.972 53.922 52.037 -0.146 0.000 0.636 214 A CB -1.147 17.774 19.000 -0.132 0.000 0.810 214 A HN 0.504 nan 8.150 nan 0.000 0.448 215 G N -0.327 108.391 108.800 -0.137 0.000 2.447 215 G HA2 -0.006 3.954 3.960 0.000 0.000 0.211 215 G HA3 -0.006 3.954 3.960 0.000 0.000 0.211 215 G C 1.510 176.348 174.900 -0.103 0.000 1.184 215 G CA 0.759 45.788 45.100 -0.118 0.000 0.813 215 G HN 0.410 nan 8.290 nan 0.000 0.540 216 I N 0.513 121.013 120.570 -0.116 0.000 2.163 216 I HA -0.267 3.903 4.170 0.000 0.000 0.243 216 I C 2.994 179.063 176.117 -0.079 0.000 1.085 216 I CA 1.355 62.600 61.300 -0.092 0.000 1.347 216 I CB -0.221 37.715 38.000 -0.107 0.000 1.044 216 I HN 0.203 nan 8.210 nan 0.000 0.408 217 Q N 0.238 119.981 119.800 -0.095 0.000 2.170 217 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 217 Q C 1.155 177.119 176.000 -0.059 0.000 0.976 217 Q CA 1.053 56.810 55.803 -0.076 0.000 0.858 217 Q CB 0.038 28.723 28.738 -0.090 0.000 0.907 217 Q HN 0.542 nan 8.270 nan 0.000 0.433 218 N N 0.441 119.103 118.700 -0.064 0.000 2.214 218 N HA -0.020 4.720 4.740 0.000 0.000 0.214 218 N C -0.778 174.707 175.510 -0.043 0.000 1.132 218 N CA 0.197 53.217 53.050 -0.050 0.000 0.856 218 N CB 0.811 39.266 38.487 -0.053 0.000 1.020 218 N HN 0.063 nan 8.380 nan 0.000 0.509 219 D N 1.141 121.515 120.400 -0.043 0.000 2.705 219 D HA -0.168 4.472 4.640 0.000 0.000 0.240 219 D C -0.896 175.383 176.300 -0.036 0.000 1.137 219 D CA 0.631 54.611 54.000 -0.033 0.000 0.677 219 D CB -1.307 39.481 40.800 -0.020 0.000 1.049 219 D HN 0.372 nan 8.370 nan 0.000 0.427 220 I N 0.147 120.684 120.570 -0.056 0.000 2.498 220 I HA 0.563 4.733 4.170 0.000 0.000 0.290 220 I C 0.959 177.017 176.117 -0.100 0.000 1.032 220 I CA -1.053 60.203 61.300 -0.074 0.000 1.073 220 I CB 1.814 39.759 38.000 -0.092 0.000 1.251 220 I HN 0.185 nan 8.210 nan 0.000 0.426 221 A N 4.060 126.815 122.820 -0.109 0.000 2.547 221 A HA 0.439 4.759 4.320 0.000 0.000 0.233 221 A C 0.297 177.742 177.584 -0.232 0.000 1.067 221 A CA 0.365 52.321 52.037 -0.136 0.000 0.763 221 A CB -0.031 18.897 19.000 -0.120 0.000 1.007 221 A HN 0.782 nan 8.150 nan 0.000 0.506 222 T N -1.110 113.337 114.554 -0.179 0.000 2.900 222 T HA 0.710 5.060 4.350 0.000 0.000 0.295 222 T C -0.630 173.988 174.700 -0.136 0.000 1.044 222 T CA -0.517 61.478 62.100 -0.176 0.000 0.995 222 T CB 1.071 69.869 68.868 -0.118 0.000 1.072 222 T HN 0.505 nan 8.240 nan 0.000 0.473 223 I N 2.495 122.962 120.570 -0.170 0.000 2.478 223 I HA 0.429 4.599 4.170 0.000 0.000 0.287 223 I C -1.315 174.730 176.117 -0.120 0.000 1.042 223 I CA -1.116 60.091 61.300 -0.156 0.000 1.067 223 I CB 2.073 39.848 38.000 -0.376 0.000 1.233 223 I HN 0.560 nan 8.210 nan 0.000 0.431 224 L N 8.859 130.051 121.223 -0.051 0.000 2.296 224 L HA 0.611 4.951 4.340 0.000 0.000 0.286 224 L C -0.692 176.154 176.870 -0.040 0.000 1.023 224 L CA -0.380 54.441 54.840 -0.030 0.000 0.812 224 L CB 1.628 43.704 42.059 0.028 0.000 1.223 224 L HN 0.349 nan 8.230 nan 0.000 0.421 225 V N 2.072 121.946 119.914 -0.066 0.000 2.347 225 V HA 0.330 4.450 4.120 0.000 0.000 0.280 225 V C 1.137 177.207 176.094 -0.041 0.000 1.021 225 V CA 0.032 62.289 62.300 -0.071 0.000 0.847 225 V CB 0.585 32.330 31.823 -0.129 0.000 0.990 225 V HN 0.867 nan 8.190 nan 0.000 0.444 226 T N 0.515 115.054 114.554 -0.025 0.000 3.541 226 T HA -0.008 4.342 4.350 0.000 0.000 0.255 226 T C 0.829 175.513 174.700 -0.026 0.000 1.158 226 T CA 0.516 62.605 62.100 -0.019 0.000 1.000 226 T CB -1.220 67.638 68.868 -0.018 0.000 1.008 226 T HN 0.919 nan 8.240 nan 0.000 0.568 227 T N -1.855 112.677 114.554 -0.035 0.000 2.814 227 T HA 0.614 4.964 4.350 0.000 0.000 0.284 227 T C 1.269 175.953 174.700 -0.027 0.000 0.998 227 T CA -0.225 61.853 62.100 -0.037 0.000 0.935 227 T CB 0.501 69.338 68.868 -0.053 0.000 1.167 227 T HN 0.845 nan 8.240 nan 0.000 0.545 228 G N 0.243 109.028 108.800 -0.025 0.000 2.578 228 G HA2 -0.282 3.678 3.960 0.000 0.000 0.284 228 G HA3 -0.282 3.678 3.960 0.000 0.000 0.284 228 G C 0.247 175.175 174.900 0.047 0.000 1.283 228 G CA 0.507 45.610 45.100 0.005 0.000 0.944 228 G HN 0.943 nan 8.290 nan 0.000 0.558 229 F N 1.735 121.651 119.950 -0.057 0.000 2.239 229 F HA -0.103 4.424 4.527 0.000 0.000 0.305 229 F C 2.395 178.177 175.800 -0.030 0.000 1.289 229 F CA 2.694 60.670 58.000 -0.040 0.000 1.259 229 F CB -1.200 37.777 39.000 -0.039 0.000 0.907 229 F HN 0.587 nan 8.300 nan 0.000 0.579 230 T N 4.539 119.184 114.554 0.152 0.000 2.738 230 T HA -0.002 4.348 4.350 0.000 0.000 0.277 230 T C 0.046 174.709 174.700 -0.062 0.000 0.981 230 T CA -0.271 61.834 62.100 0.008 0.000 1.211 230 T CB -0.399 68.561 68.868 0.155 0.000 0.932 230 T HN 0.128 nan 8.240 nan 0.000 0.522 231 R N 5.324 125.744 120.500 -0.134 0.000 2.490 231 R HA 0.137 4.478 4.340 0.000 0.000 0.280 231 R C -1.360 174.896 176.300 -0.072 0.000 1.077 231 R CA -2.511 53.529 56.100 -0.101 0.000 1.065 231 R CB 0.184 30.412 30.300 -0.121 0.000 1.003 231 R HN 0.374 nan 8.270 nan 0.000 0.470 232 P HA -0.171 nan 4.420 nan 0.000 0.218 232 P C 0.210 177.481 177.300 -0.048 0.000 1.146 232 P CA 1.314 64.389 63.100 -0.042 0.000 0.820 232 P CB 0.441 32.123 31.700 -0.030 0.000 0.778 233 E N 0.244 120.411 120.200 -0.055 0.000 2.204 233 E HA -0.137 4.213 4.350 0.000 0.000 0.194 233 E C 1.952 178.512 176.600 -0.066 0.000 0.989 233 E CA 0.926 57.293 56.400 -0.055 0.000 0.824 233 E CB -0.655 29.012 29.700 -0.055 0.000 0.756 233 E HN 0.485 nan 8.360 nan 0.000 0.477 234 E N 0.037 120.188 120.200 -0.081 0.000 2.285 234 E HA -0.094 4.256 4.350 0.000 0.000 0.194 234 E C 2.105 178.634 176.600 -0.118 0.000 0.997 234 E CA 0.739 57.079 56.400 -0.101 0.000 0.845 234 E CB 0.055 29.686 29.700 -0.116 0.000 0.782 234 E HN 0.247 nan 8.360 nan 0.000 0.491 235 V N 1.000 120.856 119.914 -0.098 0.000 2.343 235 V HA -0.133 3.987 4.120 0.000 0.000 0.247 235 V C -0.983 175.051 176.094 -0.099 0.000 1.051 235 V CA 1.583 63.819 62.300 -0.105 0.000 1.036 235 V CB -1.169 30.617 31.823 -0.061 0.000 0.654 235 V HN 0.098 nan 8.190 nan 0.000 0.451 236 P HA -0.115 nan 4.420 nan 0.000 0.217 236 P C 1.740 178.997 177.300 -0.071 0.000 1.148 236 P CA 2.441 65.505 63.100 -0.059 0.000 0.828 236 P CB -0.392 31.281 31.700 -0.044 0.000 0.783 237 T N -4.502 109.998 114.554 -0.090 0.000 3.107 237 T HA 0.161 4.511 4.350 0.000 0.000 0.249 237 T C 0.609 175.228 174.700 -0.134 0.000 1.096 237 T CA -0.178 61.867 62.100 -0.092 0.000 1.012 237 T CB -0.937 67.884 68.868 -0.079 0.000 0.977 237 T HN -0.089 nan 8.240 nan 0.000 0.527 238 L N 2.034 123.135 121.223 -0.202 0.000 2.540 238 L HA 0.166 4.506 4.340 0.000 0.000 0.276 238 L C -1.049 175.707 176.870 -0.190 0.000 1.212 238 L CA -1.496 53.135 54.840 -0.348 0.000 0.893 238 L CB 0.431 42.181 42.059 -0.514 0.000 1.138 238 L HN 0.037 nan 8.230 nan 0.000 0.491 239 P HA -0.100 nan 4.420 nan 0.000 0.215 239 P C -0.200 177.125 177.300 0.042 0.000 1.153 239 P CA 1.233 64.333 63.100 0.001 0.000 0.853 239 P CB 0.237 31.980 31.700 0.072 0.000 0.788 240 I N -0.678 119.965 120.570 0.121 0.000 2.447 240 I HA 0.242 4.412 4.170 0.000 0.000 0.287 240 I C 0.033 176.232 176.117 0.136 0.000 1.023 240 I CA -1.522 59.859 61.300 0.134 0.000 1.083 240 I CB 1.164 39.266 38.000 0.169 0.000 1.245 240 I HN -0.111 nan 8.210 nan 0.000 0.434 241 Q N 5.963 125.795 119.800 0.055 0.000 2.314 241 Q HA 0.373 4.713 4.340 0.000 0.000 0.258 241 Q C -2.082 173.950 176.000 0.053 0.000 0.954 241 Q CA -1.362 54.463 55.803 0.035 0.000 0.890 241 Q CB 0.844 29.584 28.738 0.003 0.000 1.210 241 Q HN 0.350 nan 8.270 nan 0.000 0.410 242 P HA 0.072 nan 4.420 nan 0.000 0.275 242 P C 0.244 177.508 177.300 -0.061 0.000 1.266 242 P CA -0.385 62.727 63.100 0.020 0.000 0.793 242 P CB 0.692 32.415 31.700 0.039 0.000 1.074 243 D N -1.188 119.129 120.400 -0.138 0.000 2.178 243 D HA -0.082 4.558 4.640 0.000 0.000 0.202 243 D C 0.217 176.140 176.300 -0.628 0.000 0.974 243 D CA 1.638 55.428 54.000 -0.350 0.000 0.841 243 D CB 0.033 40.620 40.800 -0.355 0.000 0.953 243 D HN 0.451 nan 8.370 nan 0.000 0.478 244 H N -1.262 117.844 119.070 0.060 0.000 2.974 244 H HA 0.403 4.959 4.556 0.000 0.000 0.366 244 H C -0.861 174.491 175.328 0.040 0.000 1.155 244 H CA -0.578 55.526 56.048 0.094 0.000 1.186 244 H CB 1.937 31.777 29.762 0.130 0.000 1.799 244 H HN -0.308 nan 8.280 nan 0.000 0.541 245 V N 4.279 124.298 119.914 0.176 0.000 2.531 245 V HA 0.413 4.534 4.120 0.000 0.000 0.301 245 V C -0.186 175.973 176.094 0.108 0.000 1.034 245 V CA -0.586 61.772 62.300 0.096 0.000 0.865 245 V CB 1.988 33.847 31.823 0.060 0.000 0.995 245 V HN 0.450 nan 8.190 nan 0.000 0.424 246 L N 3.220 124.483 121.223 0.067 0.000 2.370 246 L HA 0.534 4.874 4.340 0.000 0.000 0.266 246 L C 1.017 177.900 176.870 0.021 0.000 1.002 246 L CA -0.469 54.410 54.840 0.064 0.000 0.818 246 L CB 2.461 44.561 42.059 0.069 0.000 1.325 246 L HN 0.703 nan 8.230 nan 0.000 0.418 247 S N -1.116 114.598 115.700 0.023 0.000 2.503 247 S HA 0.127 4.597 4.470 0.000 0.000 0.217 247 S C 0.501 175.097 174.600 -0.006 0.000 0.999 247 S CA 0.006 58.208 58.200 0.005 0.000 0.914 247 S CB 0.338 63.544 63.200 0.010 0.000 0.782 247 S HN 0.559 nan 8.310 nan 0.000 0.520 248 S N -0.647 115.053 115.700 -0.001 0.000 2.535 248 S HA 0.514 4.984 4.470 0.000 0.000 0.272 248 S C 0.031 174.621 174.600 -0.017 0.000 1.149 248 S CA -0.801 57.390 58.200 -0.015 0.000 0.888 248 S CB 0.805 64.007 63.200 0.004 0.000 1.110 248 S HN 0.247 nan 8.310 nan 0.000 0.463 249 L N 2.323 123.496 121.223 -0.083 0.000 2.376 249 L HA 0.035 4.375 4.340 0.000 0.000 0.219 249 L C 1.494 178.411 176.870 0.079 0.000 1.133 249 L CA 0.689 55.439 54.840 -0.150 0.000 0.816 249 L CB -0.252 41.523 42.059 -0.474 0.000 0.933 249 L HN 0.669 nan 8.230 nan 0.000 0.449 250 D N 0.189 120.635 120.400 0.077 0.000 2.218 250 D HA -0.151 4.490 4.640 0.000 0.000 0.204 250 D C 1.790 178.154 176.300 0.107 0.000 0.976 250 D CA 0.944 55.006 54.000 0.104 0.000 0.853 250 D CB 0.114 40.949 40.800 0.058 0.000 0.939 250 D HN 0.300 nan 8.370 nan 0.000 0.481 251 E N -0.588 119.676 120.200 0.108 0.000 2.502 251 E HA -0.040 4.310 4.350 0.000 0.000 0.194 251 E C 0.418 177.110 176.600 0.154 0.000 1.062 251 E CA -0.136 56.324 56.400 0.101 0.000 0.867 251 E CB 0.106 29.860 29.700 0.089 0.000 0.888 251 E HN 0.429 nan 8.360 nan 0.000 0.510 252 W N 2.106 123.440 121.300 0.055 0.000 2.361 252 W HA 0.250 4.910 4.660 0.000 0.000 0.309 252 W C -0.505 176.084 176.519 0.117 0.000 1.122 252 W CA -0.654 56.746 57.345 0.093 0.000 1.208 252 W CB 0.560 30.109 29.460 0.149 0.000 1.246 252 W HN -0.258 nan 8.180 nan 0.000 0.490 253 R N 5.536 125.580 120.500 -0.760 0.000 2.221 253 R HA 0.272 4.612 4.340 0.000 0.000 0.327 253 R C -0.043 175.947 176.300 -0.517 0.000 1.033 253 R CA -0.978 54.823 56.100 -0.500 0.000 0.887 253 R CB 1.411 31.467 30.300 -0.406 0.000 1.057 253 R HN 0.285 nan 8.270 nan 0.000 0.455 254 L N 0.000 121.125 121.223 -0.164 0.000 2.949 254 L HA 0.000 4.340 4.340 0.000 0.000 0.249 254 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 254 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 254 L HN 0.000 nan 8.230 nan 0.000 0.502