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 3ca6_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSFTRNIVGR DGLCVDVRNG YDTDGTPLQL WPCGTQRNQR WTFDSDDTIR DATA SEQUENCE SMGKCMTANG LNNGSNIVIF NCSTAAENAI KWEVPIDGSI INPSSGLVMT DATA SEQUENCE APRAASRTIL LLEDNIYAAS QGWTVTNNVK PIVASIVGYK EMcLQSNGEN DATA SEQUENCE NGVWMEDcEA TSLQQQWALY GDRTIRVNST RGLCVTTNGY NSKDLIIILK DATA SEQUENCE CQGLPSQRWF FNSDGAIVNP KSRLVMDVRA SNVSLREIII FPATGNPNQQ DATA SEQUENCE WVTQVLP 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.803 174.700 0.171 0.000 1.109 1 T CA 0.000 62.178 62.100 0.131 0.000 1.349 1 T CB 0.000 68.957 68.868 0.148 0.000 0.612 2 S N 0.703 116.508 115.700 0.175 0.000 2.599 2 S HA 0.998 5.464 4.470 -0.008 0.000 0.294 2 S C -1.353 173.419 174.600 0.287 0.000 1.094 2 S CA -0.974 57.320 58.200 0.156 0.000 0.931 2 S CB 1.130 64.369 63.200 0.065 0.000 1.093 2 S HN 0.814 nan 8.310 nan 0.000 0.488 3 F N -1.529 118.510 119.950 0.148 0.000 2.668 3 F HA 0.785 5.308 4.527 -0.007 0.000 0.309 3 F C -0.940 174.989 175.800 0.215 0.000 1.117 3 F CA -0.769 57.312 58.000 0.135 0.000 0.951 3 F CB 0.930 39.986 39.000 0.094 0.000 1.323 3 F HN 0.369 nan 8.300 nan 0.000 0.451 4 T N 3.103 117.815 114.554 0.262 0.000 2.841 4 T HA 0.794 5.139 4.350 -0.008 0.000 0.283 4 T C -0.714 174.152 174.700 0.278 0.000 1.000 4 T CA -0.858 61.365 62.100 0.205 0.000 0.977 4 T CB 1.597 70.532 68.868 0.112 0.000 0.979 4 T HN 0.596 nan 8.240 nan 0.000 0.446 5 R N 1.842 122.532 120.500 0.317 0.000 2.752 5 R HA 0.459 4.794 4.340 -0.008 0.000 0.271 5 R C -0.890 175.610 176.300 0.332 0.000 1.026 5 R CA -0.978 55.302 56.100 0.301 0.000 0.901 5 R CB 1.118 31.599 30.300 0.303 0.000 1.243 5 R HN 0.524 nan 8.270 nan 0.000 0.463 6 N N 0.093 118.954 118.700 0.269 0.000 2.408 6 N HA 0.474 5.209 4.740 -0.008 0.000 0.260 6 N C -0.451 175.255 175.510 0.327 0.000 1.242 6 N CA -0.150 53.087 53.050 0.312 0.000 0.959 6 N CB 0.671 39.287 38.487 0.215 0.000 1.201 6 N HN 0.318 nan 8.380 nan 0.000 0.511 7 I N 0.871 121.631 120.570 0.316 0.000 2.439 7 I HA 0.282 4.447 4.170 -0.008 0.000 0.283 7 I C -0.964 175.316 176.117 0.272 0.000 1.023 7 I CA -0.820 60.614 61.300 0.223 0.000 1.100 7 I CB 1.362 39.361 38.000 -0.001 0.000 1.238 7 I HN 0.038 nan 8.210 nan 0.000 0.445 8 V N 5.400 125.478 119.914 0.274 0.000 2.481 8 V HA 0.816 4.931 4.120 -0.008 0.000 0.286 8 V C 0.625 176.891 176.094 0.286 0.000 1.042 8 V CA -0.092 62.354 62.300 0.243 0.000 0.928 8 V CB 1.258 33.160 31.823 0.132 0.000 0.986 8 V HN 0.959 nan 8.190 nan 0.000 0.462 9 G N 3.300 112.208 108.800 0.181 0.000 3.187 9 G HA2 0.390 4.346 3.960 -0.008 0.000 0.175 9 G HA3 0.390 4.346 3.960 -0.008 0.000 0.175 9 G C -0.398 174.387 174.900 -0.192 0.000 1.112 9 G CA -1.010 43.927 45.100 -0.271 0.000 0.821 9 G HN 0.608 nan 8.290 nan 0.000 0.636 10 R N 0.500 120.797 120.500 -0.338 0.000 2.494 10 R HA 0.125 4.460 4.340 -0.008 0.000 0.291 10 R C -0.283 176.015 176.300 -0.004 0.000 0.953 10 R CA 1.170 57.173 56.100 -0.162 0.000 1.098 10 R CB -0.170 30.039 30.300 -0.151 0.000 0.911 10 R HN 0.481 nan 8.270 nan 0.000 0.407 11 D N 2.775 123.204 120.400 0.048 0.000 2.983 11 D HA -0.188 4.447 4.640 -0.008 0.000 0.225 11 D C 0.710 177.182 176.300 0.287 0.000 1.174 11 D CA 1.927 56.003 54.000 0.127 0.000 0.831 11 D CB -1.218 39.612 40.800 0.051 0.000 1.104 11 D HN 0.979 nan 8.370 nan 0.000 0.421 12 G N -1.405 107.556 108.800 0.268 0.000 2.155 12 G HA2 -0.330 3.625 3.960 -0.008 0.000 0.257 12 G HA3 -0.330 3.625 3.960 -0.008 0.000 0.257 12 G C 0.396 175.338 174.900 0.071 0.000 0.983 12 G CA 0.531 45.698 45.100 0.111 0.000 0.676 12 G HN 0.529 nan 8.290 nan 0.000 0.528 13 L N -0.662 120.617 121.223 0.094 0.000 2.456 13 L HA 0.552 4.887 4.340 -0.008 0.000 0.257 13 L C 1.178 178.152 176.870 0.173 0.000 1.162 13 L CA -0.929 53.973 54.840 0.103 0.000 0.808 13 L CB 0.917 43.035 42.059 0.099 0.000 1.136 13 L HN 0.223 nan 8.230 nan 0.000 0.466 14 C N 0.495 119.919 119.300 0.207 0.000 2.349 14 C HA 0.445 4.901 4.460 -0.008 0.000 0.361 14 C C 0.226 175.394 174.990 0.296 0.000 1.189 14 C CA -0.756 58.420 59.018 0.262 0.000 2.155 14 C CB 1.659 29.547 27.740 0.248 0.000 2.336 14 C HN 0.418 nan 8.230 nan 0.000 0.540 15 V N 3.200 123.274 119.914 0.268 0.000 2.470 15 V HA 0.249 4.364 4.120 -0.008 0.000 0.276 15 V C 0.055 176.383 176.094 0.390 0.000 1.040 15 V CA 0.707 63.111 62.300 0.174 0.000 1.008 15 V CB 0.497 32.190 31.823 -0.216 0.000 0.990 15 V HN 0.830 nan 8.190 nan 0.000 0.477 16 D N 4.073 124.656 120.400 0.305 0.000 2.896 16 D HA 0.285 4.920 4.640 -0.008 0.000 0.241 16 D C -0.828 175.570 176.300 0.163 0.000 1.188 16 D CA -0.412 53.739 54.000 0.251 0.000 0.879 16 D CB 2.628 43.557 40.800 0.216 0.000 1.553 16 D HN 0.260 nan 8.370 nan 0.000 0.515 17 V N 4.401 124.376 119.914 0.102 0.000 2.446 17 V HA 0.168 4.284 4.120 -0.008 0.000 0.276 17 V C 1.191 177.232 176.094 -0.089 0.000 1.030 17 V CA -0.276 62.042 62.300 0.030 0.000 1.033 17 V CB 0.514 32.325 31.823 -0.020 0.000 0.993 17 V HN 0.456 nan 8.190 nan 0.000 0.477 18 R N 5.574 126.014 120.500 -0.100 0.000 2.502 18 R HA -0.013 4.322 4.340 -0.008 0.000 0.292 18 R C 0.939 177.012 176.300 -0.377 0.000 0.998 18 R CA 0.460 56.430 56.100 -0.216 0.000 1.056 18 R CB -0.125 30.085 30.300 -0.149 0.000 0.939 18 R HN 0.901 nan 8.270 nan 0.000 0.411 19 N N 2.666 121.061 118.700 -0.509 0.000 2.815 19 N HA -0.225 4.510 4.740 -0.008 0.000 0.247 19 N C 0.708 175.911 175.510 -0.512 0.000 1.030 19 N CA 1.439 54.087 53.050 -0.669 0.000 0.881 19 N CB -1.358 36.425 38.487 -1.173 0.000 1.134 19 N HN 0.984 nan 8.380 nan 0.000 0.582 20 G N -0.796 107.823 108.800 -0.302 0.000 2.168 20 G HA2 -0.380 3.575 3.960 -0.008 0.000 0.263 20 G HA3 -0.380 3.575 3.960 -0.008 0.000 0.263 20 G C 0.052 174.991 174.900 0.064 0.000 0.977 20 G CA 0.638 45.667 45.100 -0.118 0.000 0.659 20 G HN 0.628 nan 8.290 nan 0.000 0.533 21 Y N 0.755 120.996 120.300 -0.098 0.000 2.411 21 Y HA 0.313 4.860 4.550 -0.005 0.000 0.333 21 Y C 1.441 177.292 175.900 -0.083 0.000 1.186 21 Y CA -0.264 57.786 58.100 -0.082 0.000 1.381 21 Y CB 0.762 39.181 38.460 -0.069 0.000 1.273 21 Y HN 0.272 nan 8.280 nan 0.000 0.546 22 D N -0.592 119.850 120.400 0.069 0.000 2.431 22 D HA -0.016 4.619 4.640 -0.008 0.000 0.213 22 D C 0.297 176.571 176.300 -0.043 0.000 1.130 22 D CA -0.210 53.783 54.000 -0.012 0.000 0.834 22 D CB -0.439 40.331 40.800 -0.050 0.000 0.985 22 D HN 0.461 nan 8.370 nan 0.000 0.504 23 T N -0.958 113.578 114.554 -0.031 0.000 2.946 23 T HA 0.046 4.391 4.350 -0.008 0.000 0.311 23 T C 0.227 174.875 174.700 -0.087 0.000 1.063 23 T CA -0.559 61.497 62.100 -0.073 0.000 1.139 23 T CB 0.679 69.514 68.868 -0.055 0.000 0.994 23 T HN -0.123 nan 8.240 nan 0.000 0.547 24 D N 2.199 122.475 120.400 -0.207 0.000 2.533 24 D HA 0.327 4.962 4.640 -0.008 0.000 0.236 24 D C 1.551 177.825 176.300 -0.043 0.000 1.137 24 D CA 1.798 55.589 54.000 -0.348 0.000 0.867 24 D CB 0.202 40.472 40.800 -0.883 0.000 1.170 24 D HN 1.068 nan 8.370 nan 0.000 0.474 25 G N 1.976 110.877 108.800 0.167 0.000 2.175 25 G HA2 -0.276 3.680 3.960 -0.008 0.000 0.244 25 G HA3 -0.276 3.680 3.960 -0.008 0.000 0.244 25 G C 0.569 175.547 174.900 0.130 0.000 0.982 25 G CA 0.233 45.464 45.100 0.218 0.000 0.641 25 G HN 0.591 nan 8.290 nan 0.000 0.527 26 T N 4.265 118.878 114.554 0.098 0.000 2.902 26 T HA 0.440 4.785 4.350 -0.008 0.000 0.301 26 T C -1.716 173.028 174.700 0.074 0.000 1.012 26 T CA 0.248 62.395 62.100 0.079 0.000 1.151 26 T CB 1.632 70.545 68.868 0.075 0.000 0.946 26 T HN 0.319 nan 8.240 nan 0.000 0.542 27 P HA 0.290 nan 4.420 nan 0.000 0.277 27 P C -0.412 176.912 177.300 0.040 0.000 1.240 27 P CA -0.579 62.548 63.100 0.045 0.000 0.798 27 P CB 0.792 32.511 31.700 0.032 0.000 0.979 28 L N 2.230 123.476 121.223 0.038 0.000 2.395 28 L HA 0.356 4.691 4.340 -0.008 0.000 0.269 28 L C 1.101 177.993 176.870 0.038 0.000 1.133 28 L CA -0.134 54.730 54.840 0.039 0.000 0.812 28 L CB 0.385 42.422 42.059 -0.038 0.000 1.125 28 L HN 0.528 nan 8.230 nan 0.000 0.452 29 Q N 2.215 122.058 119.800 0.072 0.000 2.615 29 Q HA 0.642 4.978 4.340 -0.008 0.000 0.298 29 Q C -1.481 174.626 176.000 0.178 0.000 1.023 29 Q CA -1.057 54.812 55.803 0.109 0.000 0.768 29 Q CB 1.967 30.762 28.738 0.096 0.000 1.500 29 Q HN 0.446 nan 8.270 nan 0.000 0.441 30 L N 1.122 122.475 121.223 0.217 0.000 2.350 30 L HA 0.558 4.894 4.340 -0.008 0.000 0.275 30 L C -0.624 176.468 176.870 0.371 0.000 1.099 30 L CA -0.446 54.552 54.840 0.263 0.000 0.808 30 L CB 0.761 42.947 42.059 0.211 0.000 1.149 30 L HN 0.575 nan 8.230 nan 0.000 0.442 31 W N 4.215 125.569 121.300 0.090 0.000 3.248 31 W HA 0.310 4.967 4.660 -0.006 0.000 0.311 31 W C -2.829 173.732 176.519 0.070 0.000 1.258 31 W CA -1.690 55.694 57.345 0.065 0.000 1.191 31 W CB 2.384 31.875 29.460 0.052 0.000 1.389 31 W HN 0.180 nan 8.180 nan 0.000 0.561 32 P HA -0.030 nan 4.420 nan 0.000 0.267 32 P C -0.189 177.097 177.300 -0.023 0.000 1.200 32 P CA 0.431 63.382 63.100 -0.249 0.000 0.772 32 P CB 0.401 31.843 31.700 -0.431 0.000 0.855 33 C N 2.726 122.038 119.300 0.020 0.000 2.642 33 C HA 0.547 5.003 4.460 -0.008 0.000 0.420 33 C C 1.315 176.357 174.990 0.086 0.000 1.349 33 C CA 0.751 59.816 59.018 0.079 0.000 1.821 33 C CB -0.966 26.803 27.740 0.048 0.000 2.637 33 C HN 0.783 nan 8.230 nan 0.000 0.605 34 G N 1.187 110.057 108.800 0.117 0.000 2.554 34 G HA2 0.537 4.492 3.960 -0.008 0.000 0.306 34 G HA3 0.537 4.492 3.960 -0.008 0.000 0.306 34 G C 0.245 175.195 174.900 0.084 0.000 1.320 34 G CA 0.364 45.522 45.100 0.097 0.000 0.800 34 G HN 0.630 nan 8.290 nan 0.000 0.481 35 T N -1.554 113.037 114.554 0.062 0.000 3.086 35 T HA 0.145 4.490 4.350 -0.008 0.000 0.250 35 T C 1.008 175.721 174.700 0.022 0.000 1.074 35 T CA 0.440 62.565 62.100 0.042 0.000 0.988 35 T CB -0.090 68.797 68.868 0.032 0.000 0.988 35 T HN 0.724 nan 8.240 nan 0.000 0.530 36 Q N 1.305 121.122 119.800 0.028 0.000 2.386 36 Q HA 0.114 4.449 4.340 -0.008 0.000 0.282 36 Q C 0.531 176.501 176.000 -0.050 0.000 1.050 36 Q CA -0.386 55.416 55.803 -0.003 0.000 0.918 36 Q CB 0.807 29.549 28.738 0.008 0.000 1.266 36 Q HN 0.077 nan 8.270 nan 0.000 0.423 37 R N 2.157 122.609 120.500 -0.079 0.000 2.152 37 R HA -0.121 4.214 4.340 -0.008 0.000 0.232 37 R C 1.458 177.618 176.300 -0.233 0.000 1.117 37 R CA 1.398 57.418 56.100 -0.134 0.000 0.981 37 R CB -0.804 29.427 30.300 -0.115 0.000 0.870 37 R HN 0.849 nan 8.270 nan 0.000 0.451 38 N N 0.760 119.339 118.700 -0.201 0.000 2.515 38 N HA -0.112 4.623 4.740 -0.008 0.000 0.191 38 N C 0.728 176.085 175.510 -0.255 0.000 1.182 38 N CA 0.491 53.381 53.050 -0.266 0.000 0.879 38 N CB 0.092 38.477 38.487 -0.169 0.000 0.984 38 N HN 0.361 nan 8.380 nan 0.000 0.453 39 Q N -0.402 119.284 119.800 -0.189 0.000 2.171 39 Q HA 0.224 4.560 4.340 -0.008 0.000 0.218 39 Q C -0.402 175.505 176.000 -0.155 0.000 0.822 39 Q CA -0.339 55.441 55.803 -0.039 0.000 0.987 39 Q CB 0.907 29.714 28.738 0.116 0.000 1.144 39 Q HN 0.146 nan 8.270 nan 0.000 0.494 40 R N 0.084 120.356 120.500 -0.380 0.000 2.229 40 R HA 0.250 4.585 4.340 -0.008 0.000 0.332 40 R C -1.342 174.656 176.300 -0.502 0.000 0.989 40 R CA -0.046 55.899 56.100 -0.258 0.000 0.842 40 R CB 0.337 30.549 30.300 -0.147 0.000 1.119 40 R HN 0.045 nan 8.270 nan 0.000 0.456 41 W N 1.211 122.502 121.300 -0.015 0.000 2.532 41 W HA 0.307 4.963 4.660 -0.006 0.000 0.321 41 W C -0.040 176.399 176.519 -0.135 0.000 1.037 41 W CA -0.532 56.730 57.345 -0.139 0.000 1.220 41 W CB 2.000 31.352 29.460 -0.179 0.000 1.361 41 W HN 0.240 nan 8.180 nan 0.000 0.468 42 T N 4.252 118.767 114.554 -0.064 0.000 2.749 42 T HA 0.404 4.750 4.350 -0.008 0.000 0.287 42 T C -0.813 173.720 174.700 -0.279 0.000 0.970 42 T CA -0.416 61.628 62.100 -0.093 0.000 0.980 42 T CB 0.141 68.964 68.868 -0.074 0.000 0.924 42 T HN 0.021 nan 8.240 nan 0.000 0.456 43 F N 2.572 122.278 119.950 -0.408 0.000 2.405 43 F HA 0.412 4.934 4.527 -0.007 0.000 0.355 43 F C 0.798 176.405 175.800 -0.321 0.000 1.121 43 F CA -0.843 56.896 58.000 -0.435 0.000 1.112 43 F CB 1.036 39.564 39.000 -0.787 0.000 1.126 43 F HN 0.496 nan 8.300 nan 0.000 0.481 44 D N 0.436 120.834 120.400 -0.003 0.000 2.340 44 D HA 0.238 4.873 4.640 -0.008 0.000 0.243 44 D C 0.933 177.295 176.300 0.103 0.000 0.988 44 D CA -0.364 53.667 54.000 0.051 0.000 0.959 44 D CB 1.576 42.396 40.800 0.032 0.000 1.226 44 D HN 0.389 nan 8.370 nan 0.000 0.509 45 S N 1.073 116.839 115.700 0.110 0.000 2.440 45 S HA -0.249 4.216 4.470 -0.008 0.000 0.240 45 S C 1.209 175.858 174.600 0.082 0.000 1.014 45 S CA 1.353 59.617 58.200 0.106 0.000 0.980 45 S CB -0.364 62.891 63.200 0.092 0.000 0.775 45 S HN 0.665 nan 8.310 nan 0.000 0.499 46 D N 0.611 121.050 120.400 0.066 0.000 2.336 46 D HA 0.035 4.670 4.640 -0.008 0.000 0.229 46 D C -0.097 176.237 176.300 0.055 0.000 1.061 46 D CA 0.443 54.473 54.000 0.051 0.000 0.875 46 D CB -0.713 40.110 40.800 0.038 0.000 0.904 46 D HN 0.248 nan 8.370 nan 0.000 0.525 47 D N -0.389 120.060 120.400 0.082 0.000 3.090 47 D HA -0.146 4.489 4.640 -0.008 0.000 0.215 47 D C -0.140 176.235 176.300 0.126 0.000 1.140 47 D CA 1.368 55.432 54.000 0.107 0.000 0.937 47 D CB -2.051 38.794 40.800 0.076 0.000 1.108 47 D HN 0.591 nan 8.370 nan 0.000 0.420 48 T N -1.687 112.922 114.554 0.091 0.000 2.918 48 T HA 0.705 5.051 4.350 -0.008 0.000 0.283 48 T C 0.611 175.295 174.700 -0.026 0.000 1.001 48 T CA -0.744 61.415 62.100 0.099 0.000 1.041 48 T CB 1.984 70.891 68.868 0.064 0.000 1.028 48 T HN 0.168 nan 8.240 nan 0.000 0.511 49 I N 1.582 122.100 120.570 -0.087 0.000 2.468 49 I HA 0.427 4.592 4.170 -0.008 0.000 0.284 49 I C -0.016 176.059 176.117 -0.070 0.000 1.038 49 I CA -0.879 60.186 61.300 -0.393 0.000 1.083 49 I CB 1.686 39.229 38.000 -0.761 0.000 1.223 49 I HN 0.535 nan 8.210 nan 0.000 0.443 50 R N 3.577 124.065 120.500 -0.019 0.000 2.670 50 R HA 0.735 5.070 4.340 -0.008 0.000 0.289 50 R C -0.840 175.387 176.300 -0.123 0.000 0.965 50 R CA -0.795 55.318 56.100 0.023 0.000 0.899 50 R CB 2.607 32.882 30.300 -0.041 0.000 1.173 50 R HN 0.542 nan 8.270 nan 0.000 0.456 51 S N 2.028 117.534 115.700 -0.323 0.000 2.547 51 S HA 0.332 4.797 4.470 -0.008 0.000 0.281 51 S C 0.175 174.565 174.600 -0.351 0.000 1.118 51 S CA -0.547 57.271 58.200 -0.637 0.000 0.947 51 S CB 0.849 63.163 63.200 -1.477 0.000 1.053 51 S HN 0.808 nan 8.310 nan 0.000 0.482 52 M N 3.041 122.470 119.600 -0.286 0.000 2.503 52 M HA -0.231 4.244 4.480 -0.008 0.000 0.199 52 M C 0.993 177.219 176.300 -0.124 0.000 0.466 52 M CA 1.094 56.287 55.300 -0.179 0.000 0.510 52 M CB -2.072 30.428 32.600 -0.168 0.000 1.858 52 M HN 1.348 nan 8.290 nan 0.000 0.799 53 G N -0.273 108.459 108.800 -0.113 0.000 2.184 53 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.264 53 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.264 53 G C 0.076 174.946 174.900 -0.050 0.000 0.975 53 G CA 1.040 46.097 45.100 -0.072 0.000 0.642 53 G HN 0.511 nan 8.290 nan 0.000 0.536 54 K N -0.980 119.389 120.400 -0.053 0.000 2.295 54 K HA 0.638 4.953 4.320 -0.008 0.000 0.239 54 K C -0.094 176.534 176.600 0.046 0.000 0.991 54 K CA -0.729 55.555 56.287 -0.004 0.000 0.845 54 K CB 1.804 34.295 32.500 -0.016 0.000 1.197 54 K HN 0.103 nan 8.250 nan 0.000 0.441 55 C N 1.729 121.094 119.300 0.108 0.000 2.466 55 C HA 0.276 4.732 4.460 -0.008 0.000 0.379 55 C C 0.675 175.789 174.990 0.207 0.000 1.251 55 C CA -0.646 58.465 59.018 0.155 0.000 2.263 55 C CB 0.050 27.891 27.740 0.168 0.000 2.511 55 C HN 0.787 nan 8.230 nan 0.000 0.573 56 M N 3.302 123.013 119.600 0.184 0.000 2.246 56 M HA 0.175 4.651 4.480 -0.008 0.000 0.350 56 M C -0.463 176.013 176.300 0.293 0.000 1.406 56 M CA 1.391 56.724 55.300 0.056 0.000 1.089 56 M CB 0.088 32.402 32.600 -0.477 0.000 1.782 56 M HN 0.797 nan 8.290 nan 0.000 0.457 57 T N 4.660 119.378 114.554 0.273 0.000 2.928 57 T HA 0.575 4.920 4.350 -0.008 0.000 0.296 57 T C -0.784 174.057 174.700 0.235 0.000 1.000 57 T CA -0.675 61.585 62.100 0.266 0.000 0.989 57 T CB 1.589 70.549 68.868 0.152 0.000 1.005 57 T HN 0.754 nan 8.240 nan 0.000 0.442 58 A N 3.057 125.998 122.820 0.202 0.000 2.396 58 A HA 0.422 4.737 4.320 -0.008 0.000 0.279 58 A C 0.607 178.185 177.584 -0.009 0.000 1.165 58 A CA -0.336 51.761 52.037 0.100 0.000 0.824 58 A CB -0.221 18.768 19.000 -0.018 0.000 1.100 58 A HN 0.664 nan 8.150 nan 0.000 0.516 59 N N 2.359 121.059 118.700 -0.000 0.000 3.229 59 N HA 0.441 5.176 4.740 -0.008 0.000 0.275 59 N C 0.172 175.659 175.510 -0.038 0.000 1.225 59 N CA 1.087 54.112 53.050 -0.043 0.000 1.119 59 N CB -0.308 38.179 38.487 -0.001 0.000 1.392 59 N HN 1.314 nan 8.380 nan 0.000 0.520 60 G N 0.665 109.428 108.800 -0.060 0.000 2.617 60 G HA2 -0.084 3.872 3.960 -0.008 0.000 0.686 60 G HA3 -0.084 3.872 3.960 -0.008 0.000 0.686 60 G C -0.692 174.177 174.900 -0.052 0.000 1.214 60 G CA -0.752 44.316 45.100 -0.053 0.000 0.796 60 G HN 0.310 nan 8.290 nan 0.000 0.654 61 L N 1.250 122.438 121.223 -0.059 0.000 3.083 61 L HA 0.361 4.697 4.340 -0.008 0.000 0.286 61 L C 0.381 177.220 176.870 -0.051 0.000 1.307 61 L CA -0.464 54.335 54.840 -0.069 0.000 0.897 61 L CB 0.272 42.273 42.059 -0.096 0.000 1.306 61 L HN 0.465 nan 8.230 nan 0.000 0.569 62 N N -0.616 118.063 118.700 -0.034 0.000 2.453 62 N HA 0.281 5.016 4.740 -0.008 0.000 0.290 62 N C -0.435 175.065 175.510 -0.016 0.000 1.250 62 N CA -0.878 52.156 53.050 -0.027 0.000 0.815 62 N CB 0.745 39.219 38.487 -0.023 0.000 1.381 62 N HN -0.007 nan 8.380 nan 0.000 0.510 63 N N 0.092 118.784 118.700 -0.014 0.000 2.447 63 N HA 0.213 4.948 4.740 -0.008 0.000 0.263 63 N C 0.873 176.383 175.510 -0.000 0.000 1.226 63 N CA 1.659 54.705 53.050 -0.008 0.000 0.906 63 N CB 0.066 38.546 38.487 -0.011 0.000 1.060 63 N HN 0.758 nan 8.380 nan 0.000 0.468 64 G N 1.461 110.266 108.800 0.009 0.000 2.175 64 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.244 64 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.244 64 G C 0.101 175.011 174.900 0.016 0.000 0.982 64 G CA 0.242 45.350 45.100 0.014 0.000 0.641 64 G HN 0.683 nan 8.290 nan 0.000 0.527 65 S N 1.206 116.914 115.700 0.013 0.000 2.568 65 S HA 0.292 4.757 4.470 -0.008 0.000 0.282 65 S C 0.685 175.301 174.600 0.028 0.000 1.338 65 S CA -0.275 57.934 58.200 0.014 0.000 1.045 65 S CB 0.511 63.714 63.200 0.005 0.000 0.873 65 S HN 0.471 nan 8.310 nan 0.000 0.516 66 N N 1.480 120.196 118.700 0.028 0.000 2.525 66 N HA 0.283 5.018 4.740 -0.008 0.000 0.271 66 N C -0.564 174.974 175.510 0.046 0.000 1.194 66 N CA 0.039 53.110 53.050 0.035 0.000 0.964 66 N CB 0.686 39.194 38.487 0.035 0.000 1.126 66 N HN 0.439 nan 8.380 nan 0.000 0.452 67 I N 1.608 122.202 120.570 0.039 0.000 2.377 67 I HA 0.317 4.482 4.170 -0.008 0.000 0.293 67 I C 0.340 176.477 176.117 0.034 0.000 0.987 67 I CA -0.816 60.508 61.300 0.040 0.000 1.185 67 I CB 1.569 39.543 38.000 -0.044 0.000 1.341 67 I HN 0.202 nan 8.210 nan 0.000 0.455 68 V N 3.912 123.871 119.914 0.075 0.000 3.167 68 V HA 0.615 4.730 4.120 -0.008 0.000 0.310 68 V C -0.863 175.325 176.094 0.157 0.000 1.207 68 V CA -0.927 61.441 62.300 0.114 0.000 1.059 68 V CB 2.189 34.101 31.823 0.149 0.000 1.079 68 V HN 0.530 nan 8.190 nan 0.000 0.446 69 I N 1.486 122.160 120.570 0.174 0.000 2.440 69 I HA 0.771 4.936 4.170 -0.008 0.000 0.294 69 I C -0.815 175.452 176.117 0.251 0.000 0.995 69 I CA -0.395 61.018 61.300 0.188 0.000 1.306 69 I CB 1.115 39.184 38.000 0.114 0.000 1.407 69 I HN 0.734 nan 8.210 nan 0.000 0.501 70 F N 6.058 126.039 119.950 0.052 0.000 2.665 70 F HA 0.292 4.815 4.527 -0.006 0.000 0.308 70 F C -0.175 175.642 175.800 0.027 0.000 1.112 70 F CA -0.967 57.054 58.000 0.036 0.000 0.972 70 F CB 1.025 40.049 39.000 0.040 0.000 1.295 70 F HN 0.461 nan 8.300 nan 0.000 0.440 71 N N 2.871 121.512 118.700 -0.098 0.000 2.217 71 N HA -0.099 4.637 4.740 -0.008 0.000 0.268 71 N C 1.212 176.836 175.510 0.189 0.000 1.290 71 N CA 0.797 53.855 53.050 0.013 0.000 0.831 71 N CB 0.891 39.323 38.487 -0.091 0.000 1.057 71 N HN 0.879 nan 8.380 nan 0.000 0.481 72 C N 1.786 121.153 119.300 0.111 0.000 2.440 72 C HA -0.087 4.368 4.460 -0.008 0.000 0.278 72 C C 2.769 177.816 174.990 0.095 0.000 1.295 72 C CA 0.745 59.828 59.018 0.108 0.000 1.738 72 C CB -1.578 26.202 27.740 0.066 0.000 1.987 72 C HN 0.813 nan 8.230 nan 0.000 0.492 73 S N 1.985 117.730 115.700 0.074 0.000 2.428 73 S HA -0.136 4.329 4.470 -0.008 0.000 0.230 73 S C 1.661 176.306 174.600 0.075 0.000 1.014 73 S CA 1.850 60.084 58.200 0.057 0.000 0.957 73 S CB -1.246 61.975 63.200 0.035 0.000 0.784 73 S HN 0.839 nan 8.310 nan 0.000 0.499 74 T N -0.883 113.747 114.554 0.127 0.000 3.044 74 T HA 0.581 4.926 4.350 -0.008 0.000 0.250 74 T C 0.732 175.539 174.700 0.179 0.000 1.081 74 T CA 0.184 62.380 62.100 0.160 0.000 1.040 74 T CB -0.249 68.738 68.868 0.198 0.000 0.962 74 T HN 0.555 nan 8.240 nan 0.000 0.506 75 A N 1.501 124.435 122.820 0.190 0.000 2.366 75 A HA 0.749 5.064 4.320 -0.008 0.000 0.249 75 A C 0.827 178.382 177.584 -0.048 0.000 1.084 75 A CA -0.282 51.745 52.037 -0.016 0.000 0.794 75 A CB -0.329 18.678 19.000 0.012 0.000 1.034 75 A HN 0.807 nan 8.150 nan 0.000 0.491 76 A N 0.433 123.182 122.820 -0.119 0.000 2.511 76 A HA 0.468 4.783 4.320 -0.008 0.000 0.242 76 A C 1.375 178.911 177.584 -0.080 0.000 1.069 76 A CA 0.743 52.725 52.037 -0.093 0.000 0.763 76 A CB -0.587 18.343 19.000 -0.117 0.000 1.001 76 A HN 1.456 nan 8.150 nan 0.000 0.498 77 E N 2.471 122.633 120.200 -0.063 0.000 2.085 77 E HA -0.257 4.088 4.350 -0.008 0.000 0.194 77 E C 1.535 178.073 176.600 -0.102 0.000 0.994 77 E CA 1.914 58.277 56.400 -0.061 0.000 0.801 77 E CB -0.834 28.838 29.700 -0.047 0.000 0.743 77 E HN 0.787 nan 8.360 nan 0.000 0.453 78 N N 0.174 118.803 118.700 -0.117 0.000 2.205 78 N HA -0.020 4.716 4.740 -0.008 0.000 0.186 78 N C 1.877 177.244 175.510 -0.238 0.000 1.015 78 N CA 1.521 54.474 53.050 -0.162 0.000 0.862 78 N CB -0.278 38.125 38.487 -0.140 0.000 0.986 78 N HN 0.527 nan 8.380 nan 0.000 0.429 79 A N 0.439 123.137 122.820 -0.203 0.000 2.169 79 A HA 0.098 4.413 4.320 -0.008 0.000 0.212 79 A C 1.799 179.258 177.584 -0.209 0.000 1.153 79 A CA 0.250 52.154 52.037 -0.223 0.000 0.756 79 A CB -0.364 18.542 19.000 -0.157 0.000 0.813 79 A HN 0.436 nan 8.150 nan 0.000 0.471 80 I N -4.907 115.566 120.570 -0.162 0.000 4.082 80 I HA 0.322 4.488 4.170 -0.008 0.000 0.337 80 I C -0.614 175.437 176.117 -0.109 0.000 1.352 80 I CA -0.415 60.875 61.300 -0.016 0.000 1.097 80 I CB 0.331 38.368 38.000 0.062 0.000 1.048 80 I HN -0.222 nan 8.210 nan 0.000 0.393 81 K N 1.641 121.815 120.400 -0.377 0.000 2.183 81 K HA 0.456 4.771 4.320 -0.008 0.000 0.274 81 K C -1.750 174.458 176.600 -0.654 0.000 1.009 81 K CA -0.056 56.044 56.287 -0.310 0.000 0.888 81 K CB 1.058 33.437 32.500 -0.202 0.000 1.078 81 K HN 0.202 nan 8.250 nan 0.000 0.459 82 W N 0.750 122.024 121.300 -0.043 0.000 3.032 82 W HA 0.373 5.029 4.660 -0.008 0.000 0.335 82 W C 0.040 176.560 176.519 0.002 0.000 1.154 82 W CA -0.610 56.709 57.345 -0.044 0.000 1.204 82 W CB 1.638 31.047 29.460 -0.086 0.000 1.416 82 W HN 0.421 nan 8.180 nan 0.000 0.521 83 E N 0.460 120.798 120.200 0.229 0.000 2.359 83 E HA 0.656 5.001 4.350 -0.008 0.000 0.266 83 E C -1.419 175.290 176.600 0.180 0.000 0.920 83 E CA -1.192 55.314 56.400 0.176 0.000 0.788 83 E CB 2.740 32.499 29.700 0.099 0.000 1.279 83 E HN 0.116 nan 8.360 nan 0.000 0.438 84 V N 2.845 122.849 119.914 0.150 0.000 2.315 84 V HA 0.235 4.351 4.120 -0.008 0.000 0.265 84 V C -2.312 173.834 176.094 0.087 0.000 1.019 84 V CA -1.538 60.838 62.300 0.128 0.000 0.824 84 V CB 0.374 32.275 31.823 0.130 0.000 1.072 84 V HN 0.544 nan 8.190 nan 0.000 0.448 85 P HA 0.107 nan 4.420 nan 0.000 0.267 85 P C 1.431 178.728 177.300 -0.006 0.000 1.201 85 P CA -0.012 63.104 63.100 0.027 0.000 0.775 85 P CB 0.673 32.384 31.700 0.019 0.000 0.854 86 I N -0.046 120.495 120.570 -0.049 0.000 2.493 86 I HA -0.170 3.995 4.170 -0.008 0.000 0.254 86 I C 1.128 177.093 176.117 -0.253 0.000 1.160 86 I CA 1.568 62.835 61.300 -0.054 0.000 1.445 86 I CB -0.651 37.373 38.000 0.041 0.000 1.086 86 I HN 0.188 nan 8.210 nan 0.000 0.433 87 D N 1.349 121.444 120.400 -0.507 0.000 2.363 87 D HA 0.080 4.715 4.640 -0.008 0.000 0.226 87 D C 1.663 177.890 176.300 -0.122 0.000 1.020 87 D CA 0.790 54.406 54.000 -0.640 0.000 0.892 87 D CB -0.016 40.416 40.800 -0.613 0.000 0.900 87 D HN 0.587 nan 8.370 nan 0.000 0.531 88 G N -0.784 108.013 108.800 -0.006 0.000 2.179 88 G HA2 -0.245 3.711 3.960 -0.008 0.000 0.220 88 G HA3 -0.245 3.711 3.960 -0.008 0.000 0.220 88 G C 0.359 175.368 174.900 0.181 0.000 0.990 88 G CA 0.116 45.281 45.100 0.108 0.000 0.646 88 G HN 0.422 nan 8.290 nan 0.000 0.517 89 S N -0.168 115.614 115.700 0.136 0.000 2.589 89 S HA 0.610 5.075 4.470 -0.008 0.000 0.265 89 S C 0.397 175.118 174.600 0.203 0.000 1.342 89 S CA 0.259 58.575 58.200 0.193 0.000 1.005 89 S CB 1.106 64.358 63.200 0.087 0.000 0.909 89 S HN 0.417 nan 8.310 nan 0.000 0.555 90 I N 1.951 122.629 120.570 0.181 0.000 2.439 90 I HA 0.451 4.616 4.170 -0.008 0.000 0.283 90 I C -0.653 175.568 176.117 0.173 0.000 1.023 90 I CA -0.181 61.166 61.300 0.078 0.000 1.100 90 I CB 1.144 39.010 38.000 -0.224 0.000 1.238 90 I HN 0.481 nan 8.210 nan 0.000 0.445 91 I N 6.544 127.251 120.570 0.228 0.000 2.530 91 I HA 0.342 4.507 4.170 -0.008 0.000 0.297 91 I C -0.320 175.891 176.117 0.157 0.000 1.011 91 I CA -0.543 60.862 61.300 0.175 0.000 1.107 91 I CB 1.742 39.782 38.000 0.066 0.000 1.285 91 I HN 0.585 nan 8.210 nan 0.000 0.436 92 N N 8.056 126.710 118.700 -0.077 0.000 2.437 92 N HA 0.251 4.986 4.740 -0.008 0.000 0.243 92 N C -2.147 173.202 175.510 -0.270 0.000 1.041 92 N CA -1.540 51.216 53.050 -0.490 0.000 0.940 92 N CB 1.694 39.772 38.487 -0.681 0.000 1.133 92 N HN 0.368 nan 8.380 nan 0.000 0.506 93 P HA -0.117 nan 4.420 nan 0.000 0.218 93 P C 1.474 178.695 177.300 -0.133 0.000 1.148 93 P CA 0.825 63.845 63.100 -0.135 0.000 0.822 93 P CB 0.318 31.954 31.700 -0.106 0.000 0.784 94 S N -0.345 115.250 115.700 -0.175 0.000 2.356 94 S HA -0.142 4.324 4.470 -0.008 0.000 0.223 94 S C 2.073 176.602 174.600 -0.119 0.000 1.032 94 S CA 2.112 60.228 58.200 -0.140 0.000 1.005 94 S CB -0.922 62.181 63.200 -0.161 0.000 0.867 94 S HN 0.274 nan 8.310 nan 0.000 0.449 95 S N -0.734 114.882 115.700 -0.139 0.000 2.458 95 S HA 0.352 4.817 4.470 -0.008 0.000 0.223 95 S C 1.736 176.285 174.600 -0.085 0.000 1.019 95 S CA 1.009 59.145 58.200 -0.107 0.000 0.937 95 S CB -0.373 62.758 63.200 -0.115 0.000 0.788 95 S HN 1.370 nan 8.310 nan 0.000 0.511 96 G N 1.046 109.792 108.800 -0.090 0.000 2.184 96 G HA2 -0.229 3.727 3.960 -0.008 0.000 0.264 96 G HA3 -0.229 3.727 3.960 -0.008 0.000 0.264 96 G C -0.002 174.861 174.900 -0.061 0.000 0.975 96 G CA 0.489 45.547 45.100 -0.069 0.000 0.642 96 G HN 0.553 nan 8.290 nan 0.000 0.536 97 L N 0.343 121.531 121.223 -0.058 0.000 2.439 97 L HA 0.710 5.045 4.340 -0.008 0.000 0.261 97 L C 1.012 177.891 176.870 0.015 0.000 1.153 97 L CA -0.817 54.005 54.840 -0.030 0.000 0.808 97 L CB 1.402 43.448 42.059 -0.023 0.000 1.126 97 L HN 0.304 nan 8.230 nan 0.000 0.460 98 V N -0.099 119.837 119.914 0.037 0.000 2.914 98 V HA 0.502 4.617 4.120 -0.008 0.000 0.314 98 V C -0.256 175.912 176.094 0.123 0.000 1.084 98 V CA -1.017 61.338 62.300 0.090 0.000 0.963 98 V CB 1.890 33.739 31.823 0.044 0.000 1.025 98 V HN 0.831 nan 8.190 nan 0.000 0.432 99 M N 3.196 122.871 119.600 0.124 0.000 2.217 99 M HA 0.447 4.922 4.480 -0.008 0.000 0.352 99 M C -0.416 176.069 176.300 0.309 0.000 1.376 99 M CA 0.795 56.120 55.300 0.042 0.000 1.107 99 M CB 0.366 32.741 32.600 -0.375 0.000 1.723 99 M HN 1.013 nan 8.290 nan 0.000 0.461 100 T N 4.275 118.990 114.554 0.268 0.000 2.886 100 T HA 0.661 5.006 4.350 -0.008 0.000 0.292 100 T C -1.031 173.840 174.700 0.285 0.000 1.012 100 T CA -0.729 61.543 62.100 0.286 0.000 0.982 100 T CB 1.716 70.664 68.868 0.133 0.000 1.018 100 T HN 0.692 nan 8.240 nan 0.000 0.451 101 A N 4.016 126.992 122.820 0.261 0.000 2.341 101 A HA 0.616 4.931 4.320 -0.008 0.000 0.326 101 A C -1.981 175.653 177.584 0.083 0.000 1.402 101 A CA -1.581 50.565 52.037 0.181 0.000 0.957 101 A CB 0.306 19.391 19.000 0.142 0.000 1.151 101 A HN 0.485 nan 8.150 nan 0.000 0.533 102 P HA -0.006 nan 4.420 nan 0.000 0.229 102 P C 0.254 177.575 177.300 0.035 0.000 1.160 102 P CA 1.011 64.139 63.100 0.048 0.000 0.777 102 P CB 0.286 32.014 31.700 0.047 0.000 0.814 103 R N -1.911 118.615 120.500 0.042 0.000 2.867 103 R HA 0.647 4.983 4.340 -0.008 0.000 0.268 103 R C 0.531 176.851 176.300 0.032 0.000 1.014 103 R CA -0.637 55.483 56.100 0.032 0.000 0.946 103 R CB 1.176 31.498 30.300 0.037 0.000 1.208 103 R HN -0.246 nan 8.270 nan 0.000 0.477 104 A N 0.866 123.698 122.820 0.020 0.000 2.169 104 A HA 0.215 4.530 4.320 -0.008 0.000 0.212 104 A C 0.870 178.472 177.584 0.029 0.000 1.153 104 A CA 0.728 52.775 52.037 0.016 0.000 0.756 104 A CB -0.061 18.938 19.000 -0.001 0.000 0.813 104 A HN 0.672 nan 8.150 nan 0.000 0.471 105 A N 0.100 122.942 122.820 0.037 0.000 2.407 105 A HA 0.496 4.812 4.320 -0.008 0.000 0.248 105 A C 0.703 178.325 177.584 0.064 0.000 1.082 105 A CA -0.146 51.915 52.037 0.039 0.000 0.785 105 A CB -0.053 18.972 19.000 0.042 0.000 1.020 105 A HN 0.307 nan 8.150 nan 0.000 0.489 106 S N 0.671 116.398 115.700 0.046 0.000 2.558 106 S HA 0.240 4.705 4.470 -0.008 0.000 0.291 106 S C 0.901 175.621 174.600 0.200 0.000 1.306 106 S CA 0.566 58.826 58.200 0.100 0.000 1.056 106 S CB 0.042 63.206 63.200 -0.061 0.000 0.836 106 S HN 0.772 nan 8.310 nan 0.000 0.504 107 R N -0.939 119.741 120.500 0.301 0.000 3.728 107 R HA -0.130 4.205 4.340 -0.008 0.000 0.478 107 R C -0.222 176.161 176.300 0.138 0.000 0.932 107 R CA 0.905 57.141 56.100 0.226 0.000 1.317 107 R CB -2.745 27.676 30.300 0.202 0.000 1.987 107 R HN 0.610 nan 8.270 nan 0.000 0.509 108 T N 2.590 117.223 114.554 0.132 0.000 2.928 108 T HA 0.217 4.563 4.350 -0.008 0.000 0.305 108 T C 0.825 175.588 174.700 0.104 0.000 1.035 108 T CA 0.093 62.255 62.100 0.104 0.000 1.145 108 T CB 0.880 69.807 68.868 0.099 0.000 0.963 108 T HN 0.070 nan 8.240 nan 0.000 0.545 109 I N 3.556 124.174 120.570 0.080 0.000 2.428 109 I HA 0.263 4.428 4.170 -0.008 0.000 0.289 109 I C 0.464 176.624 176.117 0.072 0.000 1.019 109 I CA -0.470 60.870 61.300 0.067 0.000 1.351 109 I CB 1.000 39.030 38.000 0.050 0.000 1.412 109 I HN 0.472 nan 8.210 nan 0.000 0.513 110 L N 6.706 127.963 121.223 0.057 0.000 2.350 110 L HA 0.506 4.842 4.340 -0.008 0.000 0.275 110 L C -0.233 176.657 176.870 0.032 0.000 1.099 110 L CA -0.466 54.405 54.840 0.051 0.000 0.808 110 L CB 1.031 43.078 42.059 -0.021 0.000 1.149 110 L HN 0.344 nan 8.230 nan 0.000 0.442 111 L N 3.024 124.277 121.223 0.051 0.000 2.350 111 L HA 0.528 4.863 4.340 -0.008 0.000 0.260 111 L C -0.631 176.274 176.870 0.058 0.000 1.015 111 L CA -0.780 54.088 54.840 0.048 0.000 0.821 111 L CB 2.574 44.661 42.059 0.048 0.000 1.370 111 L HN 0.431 nan 8.230 nan 0.000 0.416 112 L N 1.895 123.154 121.223 0.061 0.000 2.290 112 L HA 0.418 4.753 4.340 -0.008 0.000 0.284 112 L C -0.383 176.511 176.870 0.040 0.000 1.078 112 L CA -0.006 54.875 54.840 0.069 0.000 0.815 112 L CB 1.097 43.198 42.059 0.070 0.000 1.162 112 L HN 0.650 nan 8.230 nan 0.000 0.435 113 E N 1.856 122.076 120.200 0.034 0.000 2.408 113 E HA 0.236 4.581 4.350 -0.008 0.000 0.275 113 E C -1.531 175.061 176.600 -0.013 0.000 0.935 113 E CA -1.051 55.356 56.400 0.011 0.000 0.775 113 E CB 1.954 31.663 29.700 0.016 0.000 1.277 113 E HN 0.448 nan 8.360 nan 0.000 0.455 114 D N 1.624 122.007 120.400 -0.028 0.000 2.525 114 D HA -0.054 4.582 4.640 -0.008 0.000 0.235 114 D C -0.130 176.119 176.300 -0.086 0.000 1.137 114 D CA 0.501 54.469 54.000 -0.053 0.000 0.868 114 D CB 0.368 41.140 40.800 -0.047 0.000 1.180 114 D HN 0.242 nan 8.370 nan 0.000 0.465 115 N N 1.814 120.430 118.700 -0.140 0.000 2.420 115 N HA 0.058 4.794 4.740 -0.008 0.000 0.262 115 N C 0.458 175.794 175.510 -0.290 0.000 1.144 115 N CA -0.142 52.752 53.050 -0.260 0.000 0.952 115 N CB 0.184 38.441 38.487 -0.384 0.000 1.081 115 N HN 0.439 nan 8.380 nan 0.000 0.480 116 I N 0.559 120.983 120.570 -0.244 0.000 4.050 116 I HA 0.296 4.462 4.170 -0.008 0.000 0.327 116 I C -0.610 175.471 176.117 -0.060 0.000 1.473 116 I CA -0.549 60.669 61.300 -0.137 0.000 1.124 116 I CB -0.320 37.635 38.000 -0.075 0.000 1.129 116 I HN 0.341 nan 8.210 nan 0.000 0.428 117 Y N 0.745 120.997 120.300 -0.080 0.000 3.825 117 Y HA -0.259 4.286 4.550 -0.008 0.000 0.221 117 Y C 1.096 176.934 175.900 -0.103 0.000 1.195 117 Y CA 0.255 58.298 58.100 -0.096 0.000 1.699 117 Y CB -1.968 36.415 38.460 -0.128 0.000 1.531 117 Y HN 0.560 nan 8.280 nan 0.000 0.640 118 A N 0.459 123.270 122.820 -0.016 0.000 2.332 118 A HA 0.698 5.013 4.320 -0.008 0.000 0.258 118 A C 1.410 178.961 177.584 -0.055 0.000 1.087 118 A CA 0.094 52.114 52.037 -0.028 0.000 0.802 118 A CB 0.550 19.531 19.000 -0.032 0.000 1.042 118 A HN 0.841 nan 8.150 nan 0.000 0.489 119 A N 0.773 123.553 122.820 -0.066 0.000 2.070 119 A HA -0.009 4.306 4.320 -0.008 0.000 0.220 119 A C 2.026 179.513 177.584 -0.161 0.000 1.159 119 A CA 1.957 53.937 52.037 -0.095 0.000 0.656 119 A CB -0.628 18.332 19.000 -0.067 0.000 0.800 119 A HN 0.788 nan 8.150 nan 0.000 0.453 120 S N -0.457 115.168 115.700 -0.126 0.000 2.603 120 S HA -0.033 4.433 4.470 -0.008 0.000 0.229 120 S C 1.173 175.678 174.600 -0.158 0.000 0.972 120 S CA 0.778 58.890 58.200 -0.147 0.000 0.935 120 S CB -0.105 63.061 63.200 -0.056 0.000 0.769 120 S HN 0.741 nan 8.310 nan 0.000 0.536 121 Q N 0.148 119.855 119.800 -0.155 0.000 2.139 121 Q HA 0.244 4.580 4.340 -0.008 0.000 0.219 121 Q C 0.515 176.418 176.000 -0.161 0.000 0.805 121 Q CA -0.386 55.402 55.803 -0.025 0.000 1.024 121 Q CB 1.319 30.069 28.738 0.019 0.000 1.163 121 Q HN 0.369 nan 8.270 nan 0.000 0.485 122 G N 0.244 108.772 108.800 -0.452 0.000 2.371 122 G HA2 0.494 4.449 3.960 -0.008 0.000 0.326 122 G HA3 0.494 4.449 3.960 -0.008 0.000 0.326 122 G C -1.466 172.965 174.900 -0.783 0.000 1.127 122 G CA -0.224 44.660 45.100 -0.361 0.000 0.885 122 G HN 0.088 nan 8.290 nan 0.000 0.477 123 W N -0.451 120.874 121.300 0.041 0.000 3.118 123 W HA 0.601 5.257 4.660 -0.008 0.000 0.328 123 W C -0.450 176.096 176.519 0.046 0.000 1.239 123 W CA -0.701 56.664 57.345 0.033 0.000 1.176 123 W CB 2.233 31.691 29.460 -0.004 0.000 1.433 123 W HN 0.515 nan 8.180 nan 0.000 0.562 124 T N 1.517 116.236 114.554 0.275 0.000 2.928 124 T HA 0.408 4.754 4.350 -0.008 0.000 0.296 124 T C -1.221 173.574 174.700 0.159 0.000 1.000 124 T CA -0.647 61.557 62.100 0.173 0.000 0.989 124 T CB 1.399 70.338 68.868 0.119 0.000 1.005 124 T HN 0.156 nan 8.240 nan 0.000 0.442 125 V N 3.757 123.731 119.914 0.099 0.000 2.353 125 V HA 0.688 4.804 4.120 -0.008 0.000 0.264 125 V C 0.467 176.596 176.094 0.059 0.000 1.049 125 V CA -0.046 62.286 62.300 0.053 0.000 0.896 125 V CB 0.733 32.466 31.823 -0.150 0.000 1.025 125 V HN 1.021 nan 8.190 nan 0.000 0.475 126 T N 3.332 117.948 114.554 0.103 0.000 2.886 126 T HA 0.288 4.633 4.350 -0.008 0.000 0.330 126 T C 0.304 175.068 174.700 0.108 0.000 1.488 126 T CA -0.564 61.587 62.100 0.085 0.000 1.054 126 T CB 1.690 70.595 68.868 0.061 0.000 1.348 126 T HN 0.461 nan 8.240 nan 0.000 0.489 127 N N 1.957 120.709 118.700 0.087 0.000 2.422 127 N HA 0.087 4.822 4.740 -0.008 0.000 0.181 127 N C 0.223 175.767 175.510 0.056 0.000 1.080 127 N CA 0.169 53.268 53.050 0.081 0.000 0.893 127 N CB -0.047 38.482 38.487 0.070 0.000 0.973 127 N HN 0.506 nan 8.380 nan 0.000 0.456 128 N N 1.217 119.941 118.700 0.039 0.000 2.439 128 N HA 0.023 4.758 4.740 -0.008 0.000 0.243 128 N C 0.580 176.099 175.510 0.015 0.000 1.088 128 N CA -0.148 52.913 53.050 0.019 0.000 0.940 128 N CB 0.735 39.224 38.487 0.003 0.000 1.180 128 N HN -0.093 nan 8.380 nan 0.000 0.505 129 V N 0.582 120.505 119.914 0.015 0.000 3.499 129 V HA 0.330 4.445 4.120 -0.008 0.000 0.308 129 V C 0.315 176.386 176.094 -0.039 0.000 1.319 129 V CA 0.047 62.353 62.300 0.010 0.000 1.194 129 V CB -0.956 30.888 31.823 0.035 0.000 1.072 129 V HN 0.336 nan 8.190 nan 0.000 0.426 130 K N 1.578 121.943 120.400 -0.057 0.000 2.207 130 K HA 0.553 4.869 4.320 -0.008 0.000 0.255 130 K C -2.765 173.746 176.600 -0.148 0.000 0.941 130 K CA -2.011 54.212 56.287 -0.106 0.000 0.825 130 K CB 1.553 34.010 32.500 -0.072 0.000 1.119 130 K HN 0.085 nan 8.250 nan 0.000 0.430 131 P HA 0.018 nan 4.420 nan 0.000 0.265 131 P C -0.340 176.896 177.300 -0.106 0.000 1.187 131 P CA 0.209 63.152 63.100 -0.263 0.000 0.766 131 P CB 0.353 31.782 31.700 -0.451 0.000 0.820 132 I N 2.064 122.597 120.570 -0.060 0.000 2.441 132 I HA 0.126 4.291 4.170 -0.008 0.000 0.287 132 I C 0.048 176.168 176.117 0.004 0.000 1.049 132 I CA -0.546 60.734 61.300 -0.032 0.000 1.381 132 I CB 0.814 38.787 38.000 -0.044 0.000 1.409 132 I HN -0.015 nan 8.210 nan 0.000 0.523 133 V N 6.159 126.079 119.914 0.010 0.000 2.370 133 V HA 0.775 4.890 4.120 -0.008 0.000 0.283 133 V C 0.192 176.310 176.094 0.041 0.000 1.023 133 V CA -0.348 61.975 62.300 0.038 0.000 0.857 133 V CB 1.125 32.961 31.823 0.021 0.000 0.985 133 V HN 0.890 nan 8.190 nan 0.000 0.443 134 A N 3.529 126.402 122.820 0.088 0.000 2.587 134 A HA 0.843 5.159 4.320 -0.008 0.000 0.293 134 A C -0.329 177.363 177.584 0.181 0.000 1.087 134 A CA -0.584 51.509 52.037 0.093 0.000 0.692 134 A CB 1.834 20.864 19.000 0.049 0.000 1.291 134 A HN 0.633 nan 8.150 nan 0.000 0.407 135 S N 0.052 115.846 115.700 0.156 0.000 2.601 135 S HA 0.593 5.059 4.470 -0.008 0.000 0.271 135 S C -0.274 174.468 174.600 0.236 0.000 1.305 135 S CA -0.143 58.192 58.200 0.226 0.000 1.022 135 S CB 0.484 63.772 63.200 0.146 0.000 0.940 135 S HN 0.461 nan 8.310 nan 0.000 0.525 136 I N 2.480 123.221 120.570 0.285 0.000 2.390 136 I HA 0.285 4.450 4.170 -0.008 0.000 0.283 136 I C -0.933 175.360 176.117 0.293 0.000 1.016 136 I CA -0.584 60.837 61.300 0.201 0.000 1.151 136 I CB 1.303 39.277 38.000 -0.043 0.000 1.293 136 I HN 0.242 nan 8.210 nan 0.000 0.458 137 V N 5.800 125.880 119.914 0.276 0.000 2.439 137 V HA 0.738 4.854 4.120 -0.008 0.000 0.282 137 V C 0.661 176.895 176.094 0.233 0.000 1.039 137 V CA -0.078 62.355 62.300 0.222 0.000 0.913 137 V CB 1.194 33.093 31.823 0.126 0.000 0.983 137 V HN 0.920 nan 8.190 nan 0.000 0.460 138 G N 2.292 111.146 108.800 0.089 0.000 3.253 138 G HA2 0.316 4.272 3.960 -0.008 0.000 0.175 138 G HA3 0.316 4.272 3.960 -0.008 0.000 0.175 138 G C -0.778 173.978 174.900 -0.239 0.000 1.098 138 G CA -0.747 44.167 45.100 -0.310 0.000 0.790 138 G HN 0.509 nan 8.290 nan 0.000 0.648 139 Y N 1.787 121.805 120.300 -0.470 0.000 2.810 139 Y HA 0.127 4.672 4.550 -0.008 0.000 0.332 139 Y C 1.258 177.068 175.900 -0.149 0.000 1.243 139 Y CA 1.452 59.378 58.100 -0.290 0.000 1.537 139 Y CB 0.301 38.600 38.460 -0.270 0.000 1.265 139 Y HN 0.635 nan 8.280 nan 0.000 0.572 140 K N 3.418 123.456 120.400 -0.603 0.000 3.274 140 K HA -0.287 4.028 4.320 -0.008 0.000 0.300 140 K C -0.117 176.352 176.600 -0.219 0.000 1.230 140 K CA 0.914 56.911 56.287 -0.483 0.000 0.884 140 K CB -0.888 31.268 32.500 -0.574 0.000 1.242 140 K HN 0.858 nan 8.250 nan 0.000 0.467 141 E N -2.223 117.887 120.200 -0.150 0.000 2.722 141 E HA -0.243 4.102 4.350 -0.008 0.000 0.265 141 E C 0.089 176.674 176.600 -0.025 0.000 1.081 141 E CA 1.841 58.200 56.400 -0.068 0.000 0.781 141 E CB -1.767 27.898 29.700 -0.057 0.000 1.372 141 E HN 0.573 nan 8.360 nan 0.000 0.423 142 M N -0.758 118.831 119.600 -0.019 0.000 2.245 142 M HA 0.274 4.749 4.480 -0.008 0.000 0.292 142 M C 0.597 176.966 176.300 0.114 0.000 1.176 142 M CA -0.216 55.113 55.300 0.048 0.000 1.035 142 M CB 1.043 33.679 32.600 0.060 0.000 1.440 142 M HN 0.033 nan 8.290 nan 0.000 0.494 143 c N 1.606 120.297 118.600 0.152 0.000 2.382 143 c HA 0.535 5.100 4.570 -0.008 0.000 0.327 143 c C -0.185 174.066 174.090 0.268 0.000 1.250 143 c CA -0.949 55.506 56.329 0.210 0.000 1.707 143 c CB 1.004 43.614 42.510 0.166 0.000 2.272 143 c HN 0.667 nan 8.230 nan 0.000 0.506 144 L N 3.710 125.135 121.223 0.337 0.000 2.455 144 L HA 0.295 4.631 4.340 -0.008 0.000 0.272 144 L C 0.062 177.198 176.870 0.443 0.000 1.174 144 L CA 1.155 56.187 54.840 0.319 0.000 0.869 144 L CB 0.256 42.355 42.059 0.068 0.000 1.130 144 L HN 0.787 nan 8.230 nan 0.000 0.474 145 Q N 2.759 122.723 119.800 0.274 0.000 2.331 145 Q HA 0.525 4.860 4.340 -0.008 0.000 0.272 145 Q C -0.980 174.981 176.000 -0.065 0.000 1.062 145 Q CA -0.718 55.133 55.803 0.080 0.000 0.806 145 Q CB 1.768 30.462 28.738 -0.072 0.000 1.312 145 Q HN 0.836 nan 8.270 nan 0.000 0.431 146 S N 2.197 117.793 115.700 -0.174 0.000 2.652 146 S HA 0.448 4.914 4.470 -0.008 0.000 0.270 146 S C -0.142 174.230 174.600 -0.380 0.000 1.243 146 S CA -0.390 57.669 58.200 -0.235 0.000 0.999 146 S CB 0.849 63.903 63.200 -0.243 0.000 0.973 146 S HN 0.793 nan 8.310 nan 0.000 0.544 147 N N -0.477 118.005 118.700 -0.364 0.000 2.381 147 N HA 0.486 5.221 4.740 -0.008 0.000 0.257 147 N C -0.195 175.218 175.510 -0.162 0.000 1.409 147 N CA 0.120 52.965 53.050 -0.340 0.000 0.836 147 N CB 1.305 39.395 38.487 -0.661 0.000 1.384 147 N HN 1.165 nan 8.380 nan 0.000 0.490 148 G N 0.845 109.568 108.800 -0.128 0.000 2.629 148 G HA2 -0.179 3.777 3.960 -0.008 0.000 0.686 148 G HA3 -0.179 3.777 3.960 -0.008 0.000 0.686 148 G C -0.861 174.013 174.900 -0.043 0.000 1.232 148 G CA -0.986 44.073 45.100 -0.068 0.000 0.803 148 G HN 0.275 nan 8.290 nan 0.000 0.638 149 E N 0.517 120.701 120.200 -0.027 0.000 2.452 149 E HA 0.237 4.582 4.350 -0.008 0.000 0.261 149 E C 1.326 177.928 176.600 0.003 0.000 0.987 149 E CA 0.812 57.205 56.400 -0.011 0.000 0.926 149 E CB -0.046 29.648 29.700 -0.010 0.000 0.934 149 E HN 0.752 nan 8.360 nan 0.000 0.452 150 N N 0.840 119.547 118.700 0.011 0.000 2.936 150 N HA -0.247 4.488 4.740 -0.008 0.000 0.236 150 N C -0.606 174.928 175.510 0.041 0.000 0.930 150 N CA 0.947 54.011 53.050 0.024 0.000 0.966 150 N CB -0.812 37.688 38.487 0.022 0.000 1.090 150 N HN 0.447 nan 8.380 nan 0.000 0.592 151 N N 0.436 119.159 118.700 0.038 0.000 2.482 151 N HA 0.504 5.239 4.740 -0.008 0.000 0.279 151 N C 0.444 175.999 175.510 0.075 0.000 1.182 151 N CA 0.431 53.527 53.050 0.076 0.000 0.969 151 N CB 0.922 39.443 38.487 0.057 0.000 1.201 151 N HN 0.239 nan 8.380 nan 0.000 0.523 152 G N -0.266 108.656 108.800 0.203 0.000 2.614 152 G HA2 0.331 4.286 3.960 -0.008 0.000 0.239 152 G HA3 0.331 4.286 3.960 -0.008 0.000 0.239 152 G C 0.157 175.066 174.900 0.016 0.000 1.240 152 G CA -0.287 44.954 45.100 0.236 0.000 0.842 152 G HN 0.430 nan 8.290 nan 0.000 0.584 153 V N -0.676 119.260 119.914 0.038 0.000 2.863 153 V HA 0.939 5.054 4.120 -0.008 0.000 0.307 153 V C -0.360 175.836 176.094 0.169 0.000 1.061 153 V CA -0.923 61.334 62.300 -0.072 0.000 1.024 153 V CB 0.833 32.634 31.823 -0.035 0.000 1.049 153 V HN 1.122 nan 8.190 nan 0.000 0.471 154 W N 2.114 123.476 121.300 0.104 0.000 2.959 154 W HA 0.804 5.460 4.660 -0.007 0.000 0.358 154 W C -1.407 175.195 176.519 0.139 0.000 1.228 154 W CA -1.349 56.058 57.345 0.104 0.000 1.183 154 W CB 0.941 30.446 29.460 0.076 0.000 1.467 154 W HN 0.538 nan 8.180 nan 0.000 0.578 155 M N 2.496 122.384 119.600 0.481 0.000 2.274 155 M HA 0.493 4.968 4.480 -0.008 0.000 0.344 155 M C -0.386 176.113 176.300 0.332 0.000 1.161 155 M CA -0.409 55.095 55.300 0.341 0.000 1.126 155 M CB 0.747 33.508 32.600 0.267 0.000 1.522 155 M HN 0.514 nan 8.290 nan 0.000 0.461 156 E N 0.652 120.990 120.200 0.231 0.000 2.375 156 E HA 0.247 4.592 4.350 -0.008 0.000 0.280 156 E C -1.570 175.100 176.600 0.117 0.000 0.972 156 E CA -0.704 55.805 56.400 0.181 0.000 0.782 156 E CB 1.554 31.364 29.700 0.183 0.000 1.229 156 E HN 0.495 nan 8.360 nan 0.000 0.439 157 D N 0.852 121.301 120.400 0.082 0.000 2.571 157 D HA -0.020 4.615 4.640 -0.008 0.000 0.231 157 D C 0.017 176.350 176.300 0.054 0.000 1.133 157 D CA 0.472 54.504 54.000 0.053 0.000 0.862 157 D CB 0.328 41.150 40.800 0.036 0.000 1.179 157 D HN 0.278 nan 8.370 nan 0.000 0.474 158 c N 3.027 121.656 118.600 0.048 0.000 2.648 158 c HA 0.139 4.705 4.570 -0.008 0.000 0.419 158 c C 0.858 174.966 174.090 0.031 0.000 1.352 158 c CA -0.235 56.123 56.329 0.048 0.000 1.816 158 c CB -0.600 41.939 42.510 0.048 0.000 2.598 158 c HN 0.415 nan 8.230 nan 0.000 0.598 159 E N 0.980 121.194 120.200 0.024 0.000 2.260 159 E HA 0.370 4.715 4.350 -0.008 0.000 0.266 159 E C 0.182 176.783 176.600 0.003 0.000 0.887 159 E CA -0.401 56.006 56.400 0.011 0.000 0.777 159 E CB 1.687 31.391 29.700 0.006 0.000 1.205 159 E HN 0.727 nan 8.360 nan 0.000 0.414 160 A N 2.138 124.959 122.820 0.001 0.000 1.978 160 A HA -0.167 4.148 4.320 -0.008 0.000 0.220 160 A C 1.979 179.553 177.584 -0.015 0.000 1.170 160 A CA 2.136 54.170 52.037 -0.004 0.000 0.636 160 A CB -0.604 18.394 19.000 -0.003 0.000 0.810 160 A HN 0.638 nan 8.150 nan 0.000 0.448 161 T N -3.061 111.484 114.554 -0.016 0.000 3.129 161 T HA 0.189 4.534 4.350 -0.008 0.000 0.251 161 T C 0.793 175.472 174.700 -0.035 0.000 1.117 161 T CA 0.634 62.720 62.100 -0.024 0.000 1.034 161 T CB -0.309 68.549 68.868 -0.017 0.000 0.968 161 T HN 0.254 nan 8.240 nan 0.000 0.526 162 S N 1.404 117.080 115.700 -0.039 0.000 2.416 162 S HA 0.356 4.821 4.470 -0.008 0.000 0.302 162 S C 1.152 175.692 174.600 -0.100 0.000 1.120 162 S CA -0.779 57.385 58.200 -0.060 0.000 1.067 162 S CB -0.381 62.790 63.200 -0.048 0.000 1.057 162 S HN 0.464 nan 8.310 nan 0.000 0.518 163 L N 4.374 125.530 121.223 -0.113 0.000 2.201 163 L HA -0.089 4.246 4.340 -0.008 0.000 0.212 163 L C 2.361 179.084 176.870 -0.244 0.000 1.105 163 L CA 1.068 55.817 54.840 -0.151 0.000 0.775 163 L CB -0.374 41.609 42.059 -0.126 0.000 0.913 163 L HN 0.694 nan 8.230 nan 0.000 0.440 164 Q N -0.128 119.525 119.800 -0.245 0.000 2.515 164 Q HA -0.142 4.194 4.340 -0.008 0.000 0.212 164 Q C 1.361 177.079 176.000 -0.470 0.000 0.970 164 Q CA 0.559 56.146 55.803 -0.360 0.000 0.941 164 Q CB 0.080 28.654 28.738 -0.273 0.000 0.998 164 Q HN 0.600 nan 8.270 nan 0.000 0.518 165 Q N 0.023 119.621 119.800 -0.337 0.000 2.280 165 Q HA 0.066 4.401 4.340 -0.008 0.000 0.201 165 Q C -0.313 175.458 176.000 -0.382 0.000 0.890 165 Q CA 0.087 55.738 55.803 -0.254 0.000 0.947 165 Q CB 0.622 29.336 28.738 -0.040 0.000 1.081 165 Q HN 0.339 nan 8.270 nan 0.000 0.502 166 Q N 0.050 119.514 119.800 -0.559 0.000 2.325 166 Q HA 0.285 4.620 4.340 -0.008 0.000 0.262 166 Q C -1.385 174.278 176.000 -0.561 0.000 0.968 166 Q CA -0.255 55.324 55.803 -0.374 0.000 0.877 166 Q CB 1.052 29.667 28.738 -0.204 0.000 1.253 166 Q HN 0.135 nan 8.270 nan 0.000 0.448 167 W N 0.983 122.277 121.300 -0.011 0.000 2.656 167 W HA 0.603 5.258 4.660 -0.008 0.000 0.327 167 W C -0.455 176.080 176.519 0.027 0.000 1.041 167 W CA -0.844 56.501 57.345 -0.001 0.000 1.229 167 W CB 1.519 30.972 29.460 -0.012 0.000 1.397 167 W HN 0.583 nan 8.180 nan 0.000 0.479 168 A N 4.365 127.364 122.820 0.298 0.000 2.269 168 A HA 0.639 4.954 4.320 -0.008 0.000 0.302 168 A C -0.721 177.067 177.584 0.341 0.000 1.266 168 A CA -0.596 51.609 52.037 0.280 0.000 0.894 168 A CB 0.104 19.327 19.000 0.373 0.000 1.147 168 A HN 0.741 nan 8.150 nan 0.000 0.537 169 L N 3.901 125.250 121.223 0.209 0.000 2.302 169 L HA 0.258 4.593 4.340 -0.008 0.000 0.285 169 L C -0.740 176.234 176.870 0.174 0.000 1.090 169 L CA -0.424 54.520 54.840 0.172 0.000 0.866 169 L CB -0.386 41.683 42.059 0.016 0.000 1.244 169 L HN 0.637 nan 8.230 nan 0.000 0.435 170 Y N 0.892 121.234 120.300 0.068 0.000 2.300 170 Y HA 0.190 4.735 4.550 -0.008 0.000 0.328 170 Y C 1.550 177.476 175.900 0.043 0.000 1.270 170 Y CA 0.288 58.417 58.100 0.048 0.000 1.352 170 Y CB 1.441 39.925 38.460 0.041 0.000 1.286 170 Y HN 0.547 nan 8.280 nan 0.000 0.536 171 G N 0.458 109.317 108.800 0.099 0.000 2.470 171 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.220 171 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.220 171 G C 0.862 175.791 174.900 0.049 0.000 1.121 171 G CA 0.929 46.074 45.100 0.076 0.000 0.766 171 G HN 0.758 nan 8.290 nan 0.000 0.553 172 D N -0.301 120.117 120.400 0.029 0.000 2.352 172 D HA -0.029 4.607 4.640 -0.008 0.000 0.232 172 D C 1.073 177.362 176.300 -0.018 0.000 1.055 172 D CA -0.218 53.717 54.000 -0.109 0.000 0.891 172 D CB -0.077 40.628 40.800 -0.158 0.000 0.897 172 D HN 0.124 nan 8.370 nan 0.000 0.529 173 R N -0.785 119.775 120.500 0.100 0.000 3.872 173 R HA -0.120 4.215 4.340 -0.008 0.000 0.341 173 R C -0.024 176.405 176.300 0.215 0.000 1.172 173 R CA 1.087 57.293 56.100 0.176 0.000 0.901 173 R CB -3.518 26.870 30.300 0.147 0.000 1.422 173 R HN 0.593 nan 8.270 nan 0.000 0.523 174 T N -1.905 112.766 114.554 0.195 0.000 2.918 174 T HA 0.776 5.121 4.350 -0.008 0.000 0.283 174 T C 0.786 175.633 174.700 0.246 0.000 1.001 174 T CA -0.841 61.388 62.100 0.216 0.000 1.041 174 T CB 2.009 70.924 68.868 0.078 0.000 1.028 174 T HN 0.200 nan 8.240 nan 0.000 0.511 175 I N 1.989 122.682 120.570 0.206 0.000 2.390 175 I HA 0.409 4.574 4.170 -0.008 0.000 0.283 175 I C 0.434 176.644 176.117 0.156 0.000 1.016 175 I CA -0.825 60.545 61.300 0.118 0.000 1.151 175 I CB 1.123 39.019 38.000 -0.173 0.000 1.293 175 I HN 0.478 nan 8.210 nan 0.000 0.458 176 R N 4.497 125.139 120.500 0.237 0.000 2.664 176 R HA 0.588 4.923 4.340 -0.008 0.000 0.286 176 R C -0.808 175.655 176.300 0.271 0.000 0.967 176 R CA -1.096 55.105 56.100 0.169 0.000 0.933 176 R CB 2.595 32.853 30.300 -0.069 0.000 1.146 176 R HN 0.252 nan 8.270 nan 0.000 0.468 177 V N 3.036 123.025 119.914 0.125 0.000 2.450 177 V HA -0.100 4.016 4.120 -0.008 0.000 0.281 177 V C 1.548 177.588 176.094 -0.091 0.000 1.019 177 V CA 0.386 62.625 62.300 -0.102 0.000 1.062 177 V CB 0.416 32.164 31.823 -0.124 0.000 0.979 177 V HN 0.773 nan 8.190 nan 0.000 0.477 178 N N 3.898 122.510 118.700 -0.147 0.000 2.223 178 N HA -0.137 4.598 4.740 -0.008 0.000 0.185 178 N C 1.779 177.260 175.510 -0.049 0.000 1.016 178 N CA 1.836 54.857 53.050 -0.047 0.000 0.863 178 N CB 0.110 38.559 38.487 -0.064 0.000 0.983 178 N HN 0.631 nan 8.380 nan 0.000 0.429 179 S N -1.685 113.954 115.700 -0.101 0.000 2.489 179 S HA 0.043 4.508 4.470 -0.008 0.000 0.228 179 S C 0.001 174.567 174.600 -0.056 0.000 0.995 179 S CA 0.821 58.975 58.200 -0.076 0.000 0.934 179 S CB 0.218 63.358 63.200 -0.101 0.000 0.771 179 S HN 0.347 nan 8.310 nan 0.000 0.522 180 T N 1.464 115.983 114.554 -0.059 0.000 3.296 180 T HA 0.302 4.648 4.350 -0.008 0.000 0.333 180 T C 0.373 175.048 174.700 -0.042 0.000 1.280 180 T CA -0.495 61.577 62.100 -0.048 0.000 1.558 180 T CB 0.782 69.615 68.868 -0.058 0.000 0.929 180 T HN 0.064 nan 8.240 nan 0.000 0.596 181 R N 0.774 121.258 120.500 -0.026 0.000 2.339 181 R HA 0.105 4.440 4.340 -0.008 0.000 0.199 181 R C 2.185 178.414 176.300 -0.118 0.000 1.018 181 R CA 0.381 56.452 56.100 -0.049 0.000 1.036 181 R CB 0.055 30.384 30.300 0.048 0.000 0.899 181 R HN 0.550 nan 8.270 nan 0.000 0.473 182 G N 0.031 108.787 108.800 -0.075 0.000 2.920 182 G HA2 0.070 4.026 3.960 -0.008 0.000 0.208 182 G HA3 0.070 4.026 3.960 -0.008 0.000 0.208 182 G C 0.343 175.203 174.900 -0.066 0.000 1.159 182 G CA -0.033 45.022 45.100 -0.076 0.000 0.784 182 G HN 0.050 nan 8.290 nan 0.000 0.535 183 L N 0.176 121.366 121.223 -0.056 0.000 2.330 183 L HA 0.668 5.003 4.340 -0.008 0.000 0.271 183 L C 0.125 176.993 176.870 -0.002 0.000 1.013 183 L CA -1.072 53.753 54.840 -0.025 0.000 0.816 183 L CB 2.040 44.088 42.059 -0.018 0.000 1.287 183 L HN 0.232 nan 8.230 nan 0.000 0.435 184 C N -0.471 118.848 119.300 0.032 0.000 3.318 184 C HA 0.631 5.086 4.460 -0.008 0.000 0.322 184 C C -0.380 174.666 174.990 0.093 0.000 1.398 184 C CA -0.927 58.135 59.018 0.073 0.000 1.339 184 C CB 1.003 28.768 27.740 0.043 0.000 1.668 184 C HN 0.438 nan 8.230 nan 0.000 0.462 185 V N 2.546 122.510 119.914 0.083 0.000 2.521 185 V HA 0.493 4.609 4.120 -0.008 0.000 0.286 185 V C 0.453 176.691 176.094 0.239 0.000 1.034 185 V CA 1.032 63.338 62.300 0.011 0.000 1.045 185 V CB 0.867 32.462 31.823 -0.380 0.000 0.974 185 V HN 1.035 nan 8.190 nan 0.000 0.480 186 T N 3.097 117.766 114.554 0.192 0.000 2.921 186 T HA 0.261 4.606 4.350 -0.008 0.000 0.297 186 T C -0.146 174.667 174.700 0.188 0.000 1.013 186 T CA -0.402 61.825 62.100 0.213 0.000 0.990 186 T CB 1.612 70.533 68.868 0.089 0.000 1.023 186 T HN 0.707 nan 8.240 nan 0.000 0.447 187 T N 2.093 116.763 114.554 0.194 0.000 2.832 187 T HA 0.212 4.557 4.350 -0.008 0.000 0.296 187 T C 0.578 175.231 174.700 -0.078 0.000 0.968 187 T CA -0.360 61.790 62.100 0.083 0.000 1.107 187 T CB -0.052 68.862 68.868 0.076 0.000 0.916 187 T HN 0.632 nan 8.240 nan 0.000 0.517 188 N N 3.396 122.063 118.700 -0.055 0.000 3.331 188 N HA 0.437 5.172 4.740 -0.008 0.000 0.303 188 N C 0.164 175.591 175.510 -0.138 0.000 1.326 188 N CA -0.089 52.910 53.050 -0.085 0.000 1.207 188 N CB -0.472 38.000 38.487 -0.025 0.000 1.477 188 N HN 0.998 nan 8.380 nan 0.000 0.541 189 G N 0.741 109.361 108.800 -0.300 0.000 2.381 189 G HA2 -0.169 3.786 3.960 -0.008 0.000 0.672 189 G HA3 -0.169 3.786 3.960 -0.008 0.000 0.672 189 G C -0.931 173.700 174.900 -0.449 0.000 1.324 189 G CA -0.798 44.083 45.100 -0.365 0.000 0.975 189 G HN 0.305 nan 8.290 nan 0.000 0.593 190 Y N 0.612 120.903 120.300 -0.014 0.000 2.584 190 Y HA 0.357 4.902 4.550 -0.008 0.000 0.254 190 Y C 1.192 177.075 175.900 -0.027 0.000 1.177 190 Y CA -0.768 57.311 58.100 -0.034 0.000 1.216 190 Y CB 0.461 38.891 38.460 -0.049 0.000 1.172 190 Y HN 0.394 nan 8.280 nan 0.000 0.529 191 N N -0.175 118.566 118.700 0.068 0.000 2.466 191 N HA 0.115 4.850 4.740 -0.008 0.000 0.294 191 N C -0.202 175.331 175.510 0.038 0.000 1.129 191 N CA -0.419 52.657 53.050 0.044 0.000 0.931 191 N CB 1.510 40.018 38.487 0.035 0.000 1.193 191 N HN -0.089 nan 8.380 nan 0.000 0.500 192 S N 0.429 116.138 115.700 0.014 0.000 2.558 192 S HA -0.040 4.425 4.470 -0.008 0.000 0.293 192 S C 0.743 175.412 174.600 0.116 0.000 1.292 192 S CA 0.630 58.849 58.200 0.032 0.000 1.063 192 S CB -0.084 63.060 63.200 -0.093 0.000 0.831 192 S HN 0.643 nan 8.310 nan 0.000 0.499 193 K N 0.897 121.419 120.400 0.204 0.000 3.548 193 K HA -0.147 4.168 4.320 -0.008 0.000 0.296 193 K C -0.836 175.825 176.600 0.101 0.000 1.324 193 K CA 1.114 57.503 56.287 0.170 0.000 0.976 193 K CB -1.114 31.474 32.500 0.147 0.000 1.294 193 K HN 0.677 nan 8.250 nan 0.000 0.464 194 D N 0.939 121.389 120.400 0.082 0.000 2.399 194 D HA 0.118 4.753 4.640 -0.008 0.000 0.241 194 D C 0.106 176.443 176.300 0.062 0.000 1.133 194 D CA -0.035 53.994 54.000 0.049 0.000 0.890 194 D CB 0.696 41.502 40.800 0.011 0.000 1.201 194 D HN 0.030 nan 8.370 nan 0.000 0.432 195 L N 2.294 123.547 121.223 0.050 0.000 2.375 195 L HA 0.336 4.671 4.340 -0.008 0.000 0.271 195 L C -0.300 176.608 176.870 0.064 0.000 1.107 195 L CA -0.182 54.695 54.840 0.063 0.000 0.806 195 L CB 0.781 42.876 42.059 0.061 0.000 1.146 195 L HN 0.293 nan 8.230 nan 0.000 0.447 196 I N 5.747 126.358 120.570 0.068 0.000 2.331 196 I HA 0.375 4.540 4.170 -0.008 0.000 0.292 196 I C 0.070 176.214 176.117 0.044 0.000 0.998 196 I CA -0.395 60.935 61.300 0.050 0.000 1.267 196 I CB 0.894 38.882 38.000 -0.019 0.000 1.386 196 I HN 0.583 nan 8.210 nan 0.000 0.476 197 I N 3.835 124.431 120.570 0.043 0.000 3.322 197 I HA 0.597 4.762 4.170 -0.008 0.000 0.313 197 I C -1.149 174.988 176.117 0.034 0.000 1.129 197 I CA -1.083 60.244 61.300 0.044 0.000 0.963 197 I CB 2.265 40.295 38.000 0.049 0.000 1.273 197 I HN 0.177 nan 8.210 nan 0.000 0.473 198 I N 3.147 123.736 120.570 0.031 0.000 2.354 198 I HA 0.553 4.719 4.170 -0.008 0.000 0.292 198 I C -0.436 175.697 176.117 0.027 0.000 0.989 198 I CA -0.388 60.934 61.300 0.037 0.000 1.188 198 I CB 1.259 39.276 38.000 0.029 0.000 1.342 198 I HN 0.517 nan 8.210 nan 0.000 0.457 199 L N 4.566 125.807 121.223 0.029 0.000 2.376 199 L HA 0.441 4.777 4.340 -0.008 0.000 0.258 199 L C 0.204 177.079 176.870 0.009 0.000 1.013 199 L CA -1.058 53.792 54.840 0.017 0.000 0.822 199 L CB 2.677 44.746 42.059 0.017 0.000 1.388 199 L HN 0.503 nan 8.230 nan 0.000 0.413 200 K N 0.919 121.319 120.400 -0.001 0.000 2.524 200 K HA -0.027 4.289 4.320 -0.008 0.000 0.279 200 K C -0.459 176.134 176.600 -0.012 0.000 0.993 200 K CA -0.154 56.127 56.287 -0.010 0.000 1.030 200 K CB 0.590 33.084 32.500 -0.010 0.000 0.891 200 K HN 0.581 nan 8.250 nan 0.000 0.488 201 C N 5.032 124.315 119.300 -0.027 0.000 2.627 201 C HA 0.115 4.570 4.460 -0.008 0.000 0.404 201 C C 0.597 175.570 174.990 -0.030 0.000 1.340 201 C CA -0.072 58.925 59.018 -0.034 0.000 1.758 201 C CB -0.721 26.975 27.740 -0.073 0.000 2.501 201 C HN 0.927 nan 8.230 nan 0.000 0.588 202 Q N 2.908 122.697 119.800 -0.019 0.000 2.118 202 Q HA 0.240 4.575 4.340 -0.008 0.000 0.219 202 Q C 1.313 177.304 176.000 -0.015 0.000 0.794 202 Q CA 0.524 56.319 55.803 -0.013 0.000 1.035 202 Q CB 0.924 29.660 28.738 -0.003 0.000 1.177 202 Q HN 1.127 nan 8.270 nan 0.000 0.478 203 G N 1.029 109.813 108.800 -0.026 0.000 2.148 203 G HA2 -0.277 3.679 3.960 -0.008 0.000 0.254 203 G HA3 -0.277 3.679 3.960 -0.008 0.000 0.254 203 G C 0.056 174.941 174.900 -0.026 0.000 0.981 203 G CA 0.012 45.090 45.100 -0.036 0.000 0.670 203 G HN 0.257 nan 8.290 nan 0.000 0.528 204 L N -0.392 120.826 121.223 -0.009 0.000 2.456 204 L HA 0.339 4.674 4.340 -0.008 0.000 0.257 204 L C -0.647 176.229 176.870 0.009 0.000 1.162 204 L CA -2.027 52.822 54.840 0.014 0.000 0.808 204 L CB 0.757 42.837 42.059 0.035 0.000 1.136 204 L HN -0.159 nan 8.230 nan 0.000 0.466 205 P HA -0.125 nan 4.420 nan 0.000 0.222 205 P C 1.269 178.606 177.300 0.062 0.000 1.147 205 P CA 0.944 64.063 63.100 0.032 0.000 0.790 205 P CB 0.122 31.816 31.700 -0.010 0.000 0.780 206 S N -1.503 114.285 115.700 0.147 0.000 2.555 206 S HA -0.072 4.394 4.470 -0.008 0.000 0.230 206 S C 1.499 176.024 174.600 -0.125 0.000 0.978 206 S CA 0.631 58.821 58.200 -0.017 0.000 0.934 206 S CB -0.793 62.332 63.200 -0.124 0.000 0.766 206 S HN 0.266 nan 8.310 nan 0.000 0.533 207 Q N -0.031 119.701 119.800 -0.113 0.000 2.171 207 Q HA 0.323 4.658 4.340 -0.008 0.000 0.218 207 Q C 0.197 176.107 176.000 -0.149 0.000 0.822 207 Q CA -0.272 55.518 55.803 -0.022 0.000 0.987 207 Q CB 0.670 29.427 28.738 0.031 0.000 1.144 207 Q HN 0.433 nan 8.270 nan 0.000 0.494 208 R N 0.190 120.441 120.500 -0.415 0.000 2.407 208 R HA 0.388 4.723 4.340 -0.008 0.000 0.303 208 R C -1.755 174.098 176.300 -0.746 0.000 0.981 208 R CA -0.015 55.874 56.100 -0.352 0.000 0.905 208 R CB 0.717 30.908 30.300 -0.181 0.000 1.099 208 R HN -0.065 nan 8.270 nan 0.000 0.459 209 W N 4.407 125.726 121.300 0.031 0.000 3.107 209 W HA 0.414 5.069 4.660 -0.008 0.000 0.331 209 W C -1.368 175.225 176.519 0.124 0.000 1.204 209 W CA -0.673 56.662 57.345 -0.016 0.000 1.184 209 W CB 1.522 30.881 29.460 -0.168 0.000 1.421 209 W HN 0.409 nan 8.180 nan 0.000 0.544 210 F N 2.616 122.641 119.950 0.124 0.000 2.536 210 F HA 0.557 5.079 4.527 -0.008 0.000 0.322 210 F C -1.319 174.505 175.800 0.040 0.000 1.144 210 F CA -1.153 56.921 58.000 0.123 0.000 0.924 210 F CB 0.769 39.813 39.000 0.072 0.000 1.181 210 F HN 0.134 nan 8.300 nan 0.000 0.438 211 F N 6.162 125.938 119.950 -0.289 0.000 2.405 211 F HA 0.213 4.735 4.527 -0.008 0.000 0.358 211 F C 0.467 175.835 175.800 -0.719 0.000 1.151 211 F CA -0.637 57.148 58.000 -0.358 0.000 1.161 211 F CB -0.026 38.891 39.000 -0.137 0.000 1.245 211 F HN 0.505 nan 8.300 nan 0.000 0.545 212 N N 0.070 118.359 118.700 -0.686 0.000 2.413 212 N HA 0.093 4.829 4.740 -0.008 0.000 0.266 212 N C 0.936 176.346 175.510 -0.168 0.000 1.238 212 N CA -0.182 52.493 53.050 -0.624 0.000 0.972 212 N CB 0.559 38.763 38.487 -0.471 0.000 1.210 212 N HN 0.318 nan 8.380 nan 0.000 0.547 213 S N -1.736 113.933 115.700 -0.053 0.000 2.515 213 S HA -0.056 4.409 4.470 -0.008 0.000 0.231 213 S C 0.363 174.973 174.600 0.018 0.000 0.987 213 S CA 0.503 58.710 58.200 0.011 0.000 0.936 213 S CB -0.267 62.960 63.200 0.046 0.000 0.766 213 S HN 0.576 nan 8.310 nan 0.000 0.528 214 D N 1.338 121.744 120.400 0.010 0.000 2.340 214 D HA 0.241 4.876 4.640 -0.008 0.000 0.220 214 D C 1.428 177.748 176.300 0.034 0.000 1.039 214 D CA 0.764 54.779 54.000 0.024 0.000 0.866 214 D CB 0.057 40.873 40.800 0.026 0.000 0.913 214 D HN 0.605 nan 8.370 nan 0.000 0.523 215 G N 0.504 109.330 108.800 0.044 0.000 2.143 215 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.249 215 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.249 215 G C 0.484 175.472 174.900 0.146 0.000 0.981 215 G CA 0.234 45.390 45.100 0.094 0.000 0.665 215 G HN 0.600 nan 8.290 nan 0.000 0.528 216 A N -0.458 122.413 122.820 0.084 0.000 2.279 216 A HA 0.836 5.152 4.320 -0.008 0.000 0.303 216 A C 0.199 177.752 177.584 -0.051 0.000 1.108 216 A CA -0.484 51.622 52.037 0.116 0.000 0.830 216 A CB 0.728 19.767 19.000 0.065 0.000 1.106 216 A HN 0.760 nan 8.150 nan 0.000 0.493 217 I N 1.950 122.441 120.570 -0.132 0.000 2.359 217 I HA 0.304 4.470 4.170 -0.008 0.000 0.284 217 I C -0.844 175.225 176.117 -0.079 0.000 1.018 217 I CA -0.521 60.519 61.300 -0.434 0.000 1.173 217 I CB 1.446 38.884 38.000 -0.937 0.000 1.326 217 I HN 0.242 nan 8.210 nan 0.000 0.462 218 V N 5.907 125.835 119.914 0.023 0.000 2.483 218 V HA 0.255 4.370 4.120 -0.008 0.000 0.295 218 V C 0.292 176.478 176.094 0.153 0.000 1.035 218 V CA -0.775 61.605 62.300 0.133 0.000 0.896 218 V CB 1.810 33.715 31.823 0.136 0.000 0.986 218 V HN 0.726 nan 8.190 nan 0.000 0.447 219 N N 5.488 124.171 118.700 -0.027 0.000 2.437 219 N HA 0.222 4.957 4.740 -0.008 0.000 0.243 219 N C -1.995 173.361 175.510 -0.257 0.000 1.041 219 N CA -1.531 51.272 53.050 -0.411 0.000 0.940 219 N CB 2.221 40.355 38.487 -0.589 0.000 1.133 219 N HN 0.293 nan 8.380 nan 0.000 0.506 220 P HA -0.138 nan 4.420 nan 0.000 0.215 220 P C 1.167 178.125 177.300 -0.569 0.000 1.153 220 P CA 1.234 64.105 63.100 -0.382 0.000 0.853 220 P CB 0.331 31.814 31.700 -0.361 0.000 0.788 221 K N 0.599 120.751 120.400 -0.414 0.000 2.002 221 K HA -0.131 4.184 4.320 -0.008 0.000 0.209 221 K C 2.101 178.524 176.600 -0.295 0.000 1.048 221 K CA 2.453 58.523 56.287 -0.362 0.000 0.930 221 K CB -1.173 31.117 32.500 -0.349 0.000 0.714 221 K HN 0.134 nan 8.250 nan 0.000 0.438 222 S N -0.346 115.252 115.700 -0.170 0.000 2.453 222 S HA -0.034 4.432 4.470 -0.008 0.000 0.231 222 S C 0.745 175.286 174.600 -0.098 0.000 1.005 222 S CA 0.746 58.905 58.200 -0.067 0.000 0.949 222 S CB -0.322 62.917 63.200 0.065 0.000 0.774 222 S HN 0.463 nan 8.310 nan 0.000 0.510 223 R N -0.863 119.555 120.500 -0.137 0.000 3.785 223 R HA -0.112 4.224 4.340 -0.008 0.000 0.476 223 R C -0.408 175.865 176.300 -0.045 0.000 0.905 223 R CA 1.215 57.252 56.100 -0.106 0.000 1.412 223 R CB -2.285 27.956 30.300 -0.098 0.000 2.077 223 R HN 0.416 nan 8.270 nan 0.000 0.504 224 L N 1.318 122.526 121.223 -0.024 0.000 2.416 224 L HA 0.655 4.990 4.340 -0.008 0.000 0.262 224 L C 0.899 177.823 176.870 0.090 0.000 1.093 224 L CA -0.951 53.901 54.840 0.021 0.000 0.801 224 L CB 1.181 43.254 42.059 0.024 0.000 1.191 224 L HN -0.021 nan 8.230 nan 0.000 0.459 225 V N -1.294 118.702 119.914 0.137 0.000 3.001 225 V HA 0.489 4.604 4.120 -0.008 0.000 0.314 225 V C -0.008 176.207 176.094 0.203 0.000 1.099 225 V CA -1.097 61.307 62.300 0.173 0.000 0.989 225 V CB 2.004 33.913 31.823 0.143 0.000 1.040 225 V HN 0.688 nan 8.190 nan 0.000 0.434 226 M N 3.286 122.967 119.600 0.135 0.000 2.248 226 M HA 0.284 4.759 4.480 -0.008 0.000 0.345 226 M C -0.396 176.101 176.300 0.327 0.000 1.243 226 M CA 0.868 56.215 55.300 0.079 0.000 1.090 226 M CB 0.021 32.397 32.600 -0.374 0.000 1.683 226 M HN 0.951 nan 8.290 nan 0.000 0.450 227 D N 2.520 123.084 120.400 0.273 0.000 2.977 227 D HA 0.258 4.893 4.640 -0.008 0.000 0.220 227 D C -1.597 174.775 176.300 0.119 0.000 1.267 227 D CA -0.439 53.672 54.000 0.184 0.000 0.884 227 D CB 2.099 42.974 40.800 0.125 0.000 1.667 227 D HN 0.287 nan 8.370 nan 0.000 0.536 228 V N 4.771 124.697 119.914 0.019 0.000 2.397 228 V HA 0.188 4.303 4.120 -0.008 0.000 0.262 228 V C 1.195 177.207 176.094 -0.136 0.000 1.047 228 V CA -0.302 61.980 62.300 -0.031 0.000 1.003 228 V CB 0.383 32.144 31.823 -0.103 0.000 1.037 228 V HN 0.432 nan 8.190 nan 0.000 0.480 229 R N 4.943 125.401 120.500 -0.071 0.000 2.538 229 R HA 0.249 4.584 4.340 -0.008 0.000 0.282 229 R C 1.152 177.360 176.300 -0.153 0.000 1.009 229 R CA 0.795 56.825 56.100 -0.116 0.000 1.063 229 R CB 0.049 30.314 30.300 -0.059 0.000 0.945 229 R HN 1.151 nan 8.270 nan 0.000 0.414 230 A N 3.004 125.700 122.820 -0.207 0.000 2.829 230 A HA -0.256 4.059 4.320 -0.008 0.000 0.267 230 A C 0.687 178.155 177.584 -0.193 0.000 1.370 230 A CA 1.269 53.195 52.037 -0.184 0.000 0.900 230 A CB -1.910 17.018 19.000 -0.119 0.000 1.044 230 A HN 1.138 nan 8.150 nan 0.000 0.691 231 S N -1.555 113.964 115.700 -0.303 0.000 3.581 231 S HA -0.226 4.239 4.470 -0.008 0.000 0.354 231 S C -0.106 174.421 174.600 -0.123 0.000 1.059 231 S CA 1.183 59.110 58.200 -0.455 0.000 1.060 231 S CB -1.334 61.611 63.200 -0.426 0.000 0.908 231 S HN 1.718 nan 8.310 nan 0.000 0.475 232 N N 0.668 119.327 118.700 -0.068 0.000 2.623 232 N HA 0.390 5.126 4.740 -0.008 0.000 0.256 232 N C 0.697 176.230 175.510 0.037 0.000 1.045 232 N CA -0.111 52.949 53.050 0.016 0.000 0.863 232 N CB 1.372 39.844 38.487 -0.024 0.000 1.182 232 N HN 0.144 nan 8.380 nan 0.000 0.523 233 V N 1.151 121.128 119.914 0.105 0.000 2.759 233 V HA -0.051 4.064 4.120 -0.008 0.000 0.256 233 V C 1.592 177.698 176.094 0.021 0.000 1.080 233 V CA 1.490 63.849 62.300 0.099 0.000 1.101 233 V CB -0.672 31.230 31.823 0.132 0.000 0.698 233 V HN 0.442 nan 8.190 nan 0.000 0.477 234 S N 1.116 116.813 115.700 -0.006 0.000 2.447 234 S HA 0.070 4.535 4.470 -0.008 0.000 0.233 234 S C 1.792 176.330 174.600 -0.104 0.000 1.006 234 S CA 1.633 59.801 58.200 -0.055 0.000 0.957 234 S CB -0.510 62.666 63.200 -0.040 0.000 0.773 234 S HN 0.630 nan 8.310 nan 0.000 0.507 235 L N 0.680 121.854 121.223 -0.082 0.000 2.265 235 L HA 0.050 4.385 4.340 -0.008 0.000 0.215 235 L C 0.757 177.523 176.870 -0.172 0.000 1.117 235 L CA 0.547 55.325 54.840 -0.104 0.000 0.782 235 L CB -0.459 41.561 42.059 -0.065 0.000 0.914 235 L HN 0.246 nan 8.230 nan 0.000 0.441 236 R N 0.807 121.193 120.500 -0.191 0.000 3.336 236 R HA -0.162 4.174 4.340 -0.008 0.000 0.260 236 R C -0.618 175.633 176.300 -0.080 0.000 1.032 236 R CA 0.514 56.411 56.100 -0.338 0.000 0.693 236 R CB -1.886 27.787 30.300 -1.046 0.000 1.134 236 R HN 0.509 nan 8.270 nan 0.000 0.433 237 E N 0.454 120.683 120.200 0.048 0.000 2.263 237 E HA 0.445 4.790 4.350 -0.008 0.000 0.268 237 E C -0.461 176.209 176.600 0.118 0.000 0.884 237 E CA -0.711 55.747 56.400 0.097 0.000 0.766 237 E CB 1.987 31.707 29.700 0.033 0.000 1.196 237 E HN 0.129 nan 8.360 nan 0.000 0.416 238 I N 4.922 125.578 120.570 0.144 0.000 2.406 238 I HA 0.470 4.636 4.170 -0.008 0.000 0.290 238 I C 0.030 176.200 176.117 0.088 0.000 0.999 238 I CA -0.832 60.540 61.300 0.120 0.000 1.124 238 I CB 1.099 39.174 38.000 0.126 0.000 1.289 238 I HN 0.450 nan 8.210 nan 0.000 0.441 239 I N 4.515 125.139 120.570 0.090 0.000 3.133 239 I HA 0.643 4.808 4.170 -0.008 0.000 0.311 239 I C -0.343 175.862 176.117 0.147 0.000 1.072 239 I CA -1.124 60.240 61.300 0.107 0.000 1.015 239 I CB 2.067 40.129 38.000 0.104 0.000 1.233 239 I HN 0.472 nan 8.210 nan 0.000 0.473 240 I N 0.183 120.857 120.570 0.172 0.000 2.499 240 I HA 0.684 4.849 4.170 -0.008 0.000 0.296 240 I C -1.284 174.997 176.117 0.273 0.000 0.992 240 I CA -0.290 61.133 61.300 0.206 0.000 1.297 240 I CB 1.563 39.669 38.000 0.177 0.000 1.410 240 I HN 0.652 nan 8.210 nan 0.000 0.507 241 F N 5.040 125.028 119.950 0.063 0.000 2.678 241 F HA 0.565 5.087 4.527 -0.008 0.000 0.308 241 F C -2.739 173.085 175.800 0.039 0.000 1.118 241 F CA -2.076 55.948 58.000 0.041 0.000 0.959 241 F CB 2.133 41.151 39.000 0.030 0.000 1.305 241 F HN 0.318 nan 8.300 nan 0.000 0.443 242 P HA 0.170 nan 4.420 nan 0.000 0.265 242 P C -1.140 176.179 177.300 0.031 0.000 1.187 242 P CA 0.026 62.999 63.100 -0.212 0.000 0.766 242 P CB 0.411 31.899 31.700 -0.354 0.000 0.820 243 A N 2.804 125.649 122.820 0.043 0.000 2.522 243 A HA 0.257 4.573 4.320 -0.008 0.000 0.256 243 A C 1.282 178.914 177.584 0.081 0.000 1.086 243 A CA 0.756 52.842 52.037 0.081 0.000 0.763 243 A CB -0.687 18.347 19.000 0.057 0.000 1.024 243 A HN 0.665 nan 8.150 nan 0.000 0.502 244 T N -0.677 113.939 114.554 0.104 0.000 2.959 244 T HA 0.424 4.769 4.350 -0.008 0.000 0.254 244 T C 1.409 176.138 174.700 0.049 0.000 1.003 244 T CA 1.008 63.158 62.100 0.084 0.000 0.950 244 T CB 0.076 69.008 68.868 0.108 0.000 1.090 244 T HN 2.296 nan 8.240 nan 0.000 0.503 245 G N 2.097 110.923 108.800 0.042 0.000 2.189 245 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.267 245 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.267 245 G C 0.030 174.931 174.900 0.003 0.000 0.975 245 G CA 0.087 45.200 45.100 0.022 0.000 0.644 245 G HN 0.620 nan 8.290 nan 0.000 0.537 246 N N 0.669 119.366 118.700 -0.005 0.000 2.399 246 N HA 0.337 5.073 4.740 -0.008 0.000 0.250 246 N C -1.156 174.319 175.510 -0.059 0.000 1.272 246 N CA -1.354 51.677 53.050 -0.031 0.000 0.928 246 N CB 0.629 39.085 38.487 -0.051 0.000 1.158 246 N HN -0.037 nan 8.380 nan 0.000 0.463 247 P HA -0.117 nan 4.420 nan 0.000 0.218 247 P C 0.714 177.963 177.300 -0.085 0.000 1.148 247 P CA 1.211 64.311 63.100 0.001 0.000 0.822 247 P CB 0.091 31.879 31.700 0.147 0.000 0.784 248 N N -0.700 117.823 118.700 -0.295 0.000 2.521 248 N HA -0.116 4.619 4.740 -0.008 0.000 0.188 248 N C 0.905 176.217 175.510 -0.330 0.000 1.146 248 N CA 0.790 53.528 53.050 -0.520 0.000 0.893 248 N CB -0.580 37.485 38.487 -0.704 0.000 0.975 248 N HN 0.298 nan 8.380 nan 0.000 0.451 249 Q N -0.533 119.124 119.800 -0.239 0.000 2.149 249 Q HA 0.208 4.543 4.340 -0.008 0.000 0.221 249 Q C -0.478 175.393 176.000 -0.215 0.000 0.807 249 Q CA -0.195 55.551 55.803 -0.094 0.000 1.000 249 Q CB 0.873 29.643 28.738 0.054 0.000 1.157 249 Q HN 0.436 nan 8.270 nan 0.000 0.487 250 Q N -0.018 119.517 119.800 -0.441 0.000 2.230 250 Q HA 0.414 4.749 4.340 -0.008 0.000 0.253 250 Q C -1.333 174.280 176.000 -0.645 0.000 0.919 250 Q CA -0.005 55.596 55.803 -0.336 0.000 0.908 250 Q CB 1.157 29.796 28.738 -0.165 0.000 1.245 250 Q HN 0.078 nan 8.270 nan 0.000 0.437 251 W N 0.696 122.003 121.300 0.012 0.000 3.217 251 W HA 0.603 5.259 4.660 -0.008 0.000 0.323 251 W C -1.488 175.061 176.519 0.051 0.000 1.216 251 W CA -0.683 56.676 57.345 0.022 0.000 1.194 251 W CB 1.303 30.754 29.460 -0.014 0.000 1.397 251 W HN 0.220 nan 8.180 nan 0.000 0.537 252 V N 1.550 121.634 119.914 0.284 0.000 2.623 252 V HA 0.535 4.651 4.120 -0.008 0.000 0.304 252 V C -0.029 176.164 176.094 0.165 0.000 1.054 252 V CA -1.067 61.340 62.300 0.180 0.000 0.882 252 V CB 1.538 33.421 31.823 0.101 0.000 1.002 252 V HN 0.567 nan 8.190 nan 0.000 0.424 253 T N 1.491 116.106 114.554 0.102 0.000 2.897 253 T HA 0.580 4.925 4.350 -0.008 0.000 0.294 253 T C -0.462 174.258 174.700 0.034 0.000 1.004 253 T CA -0.491 61.635 62.100 0.043 0.000 1.106 253 T CB 1.674 70.483 68.868 -0.098 0.000 0.949 253 T HN 0.760 nan 8.240 nan 0.000 0.520 254 Q N 2.406 122.235 119.800 0.048 0.000 2.310 254 Q HA 0.501 4.836 4.340 -0.008 0.000 0.270 254 Q C -1.169 174.849 176.000 0.030 0.000 1.025 254 Q CA -0.845 54.980 55.803 0.037 0.000 0.772 254 Q CB 1.745 30.513 28.738 0.050 0.000 1.253 254 Q HN 0.707 nan 8.270 nan 0.000 0.450 255 V N 4.845 124.765 119.914 0.011 0.000 2.740 255 V HA 0.127 4.242 4.120 -0.008 0.000 0.303 255 V C 0.379 176.481 176.094 0.013 0.000 1.054 255 V CA 0.082 62.387 62.300 0.008 0.000 1.106 255 V CB 0.709 32.529 31.823 -0.005 0.000 0.957 255 V HN 0.743 nan 8.190 nan 0.000 0.486 256 L N 6.003 127.234 121.223 0.013 0.000 2.344 256 L HA 0.527 4.862 4.340 -0.008 0.000 0.272 256 L C -1.499 175.372 176.870 0.001 0.000 1.035 256 L CA -1.492 53.353 54.840 0.009 0.000 0.807 256 L CB 1.491 43.555 42.059 0.007 0.000 1.237 256 L HN 0.586 nan 8.230 nan 0.000 0.442 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 257 P CB 0.000 31.698 31.700 -0.004 0.000 0.726