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 1cjp_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 D N 1.146 121.544 120.400 -0.003 0.000 2.339 2 D HA 0.502 5.127 4.640 -0.025 0.000 0.245 2 D C -0.318 175.994 176.300 0.020 0.000 1.115 2 D CA 0.656 54.652 54.000 -0.007 0.000 0.917 2 D CB 0.949 41.715 40.800 -0.056 0.000 1.192 2 D HN 0.381 nan 8.370 nan 0.000 0.428 3 T N 2.103 116.680 114.554 0.038 0.000 2.758 3 T HA 0.424 4.759 4.350 -0.025 0.000 0.285 3 T C 0.087 174.826 174.700 0.063 0.000 0.981 3 T CA -0.588 61.554 62.100 0.069 0.000 0.965 3 T CB 0.576 69.496 68.868 0.087 0.000 0.927 3 T HN 0.110 nan 8.240 nan 0.000 0.448 4 I N 3.500 124.119 120.570 0.081 0.000 2.569 4 I HA 0.554 4.709 4.170 -0.025 0.000 0.296 4 I C -0.440 175.764 176.117 0.145 0.000 1.028 4 I CA -0.983 60.353 61.300 0.059 0.000 1.082 4 I CB 2.028 39.944 38.000 -0.140 0.000 1.264 4 I HN 0.299 nan 8.210 nan 0.000 0.429 5 V N 4.515 124.507 119.914 0.130 0.000 2.577 5 V HA 0.858 4.963 4.120 -0.025 0.000 0.303 5 V C -0.185 176.003 176.094 0.157 0.000 1.042 5 V CA -0.402 61.991 62.300 0.155 0.000 0.872 5 V CB 1.813 33.717 31.823 0.135 0.000 0.998 5 V HN 0.952 nan 8.190 nan 0.000 0.423 6 A N 4.163 127.103 122.820 0.201 0.000 2.587 6 A HA 0.922 5.227 4.320 -0.025 0.000 0.293 6 A C -1.561 176.167 177.584 0.239 0.000 1.087 6 A CA -0.595 51.568 52.037 0.208 0.000 0.692 6 A CB 2.258 21.360 19.000 0.171 0.000 1.291 6 A HN 0.635 nan 8.150 nan 0.000 0.407 7 V N 2.231 122.314 119.914 0.281 0.000 2.350 7 V HA 0.410 4.515 4.120 -0.025 0.000 0.285 7 V C -0.136 176.061 176.094 0.172 0.000 1.014 7 V CA -0.347 62.097 62.300 0.239 0.000 0.831 7 V CB 1.124 33.130 31.823 0.305 0.000 1.000 7 V HN 0.985 nan 8.190 nan 0.000 0.433 8 E N 5.279 125.540 120.200 0.103 0.000 2.204 8 E HA 0.662 4.997 4.350 -0.025 0.000 0.276 8 E C -1.392 175.164 176.600 -0.073 0.000 0.974 8 E CA -0.953 55.473 56.400 0.043 0.000 0.815 8 E CB 1.942 31.687 29.700 0.076 0.000 1.119 8 E HN 0.368 nan 8.360 nan 0.000 0.393 9 L N 3.098 124.238 121.223 -0.138 0.000 2.387 9 L HA 0.237 4.562 4.340 -0.025 0.000 0.259 9 L C -0.705 176.151 176.870 -0.024 0.000 1.050 9 L CA -0.320 54.329 54.840 -0.318 0.000 0.922 9 L CB 0.859 42.580 42.059 -0.564 0.000 1.280 9 L HN 0.611 nan 8.230 nan 0.000 0.449 10 D N 0.723 121.085 120.400 -0.064 0.000 2.339 10 D HA 0.144 4.769 4.640 -0.025 0.000 0.241 10 D C 1.184 177.531 176.300 0.078 0.000 1.183 10 D CA 0.097 54.049 54.000 -0.080 0.000 0.859 10 D CB 1.401 41.941 40.800 -0.434 0.000 1.067 10 D HN 0.579 nan 8.370 nan 0.000 0.484 11 T N 1.079 115.760 114.554 0.212 0.000 3.057 11 T HA 0.015 4.350 4.350 -0.025 0.000 0.254 11 T C 0.652 175.501 174.700 0.248 0.000 1.094 11 T CA 0.162 62.395 62.100 0.222 0.000 1.088 11 T CB -0.036 68.957 68.868 0.210 0.000 0.934 11 T HN 0.350 nan 8.240 nan 0.000 0.497 12 Y N 3.670 124.052 120.300 0.136 0.000 2.328 12 Y HA 0.459 4.994 4.550 -0.025 0.000 0.336 12 Y C -2.814 173.176 175.900 0.150 0.000 0.960 12 Y CA -3.006 55.185 58.100 0.151 0.000 1.134 12 Y CB 2.050 40.598 38.460 0.146 0.000 1.166 12 Y HN -0.072 nan 8.280 nan 0.000 0.464 13 P HA 0.129 nan 4.420 nan 0.000 0.279 13 P C -1.440 175.732 177.300 -0.215 0.000 1.318 13 P CA -0.018 62.968 63.100 -0.190 0.000 0.819 13 P CB 0.250 31.806 31.700 -0.240 0.000 0.927 14 N N 1.761 120.483 118.700 0.037 0.000 2.645 14 N HA 0.077 4.802 4.740 -0.025 0.000 0.233 14 N C 1.605 177.116 175.510 0.002 0.000 1.058 14 N CA -0.256 52.849 53.050 0.091 0.000 0.942 14 N CB 0.458 39.042 38.487 0.162 0.000 1.210 14 N HN 0.343 nan 8.380 nan 0.000 0.512 15 T N -1.755 112.772 114.554 -0.044 0.000 2.849 15 T HA -0.230 4.105 4.350 -0.025 0.000 0.270 15 T C 1.294 175.969 174.700 -0.042 0.000 1.066 15 T CA 1.309 63.370 62.100 -0.065 0.000 1.130 15 T CB -0.167 68.656 68.868 -0.075 0.000 0.864 15 T HN 0.429 nan 8.240 nan 0.000 0.481 16 D N 2.742 123.132 120.400 -0.016 0.000 2.219 16 D HA -0.090 4.535 4.640 -0.025 0.000 0.205 16 D C 1.837 178.124 176.300 -0.021 0.000 0.970 16 D CA 0.860 54.851 54.000 -0.014 0.000 0.851 16 D CB -0.742 40.058 40.800 -0.000 0.000 0.943 16 D HN 0.765 nan 8.370 nan 0.000 0.488 17 I N -4.487 116.072 120.570 -0.017 0.000 3.891 17 I HA 0.556 4.711 4.170 -0.025 0.000 0.331 17 I C 1.200 177.288 176.117 -0.050 0.000 1.406 17 I CA 0.049 61.330 61.300 -0.030 0.000 1.139 17 I CB 0.141 38.129 38.000 -0.019 0.000 1.056 17 I HN 0.079 nan 8.210 nan 0.000 0.399 18 G N 0.824 109.588 108.800 -0.060 0.000 2.157 18 G HA2 -0.228 3.718 3.960 -0.025 0.000 0.239 18 G HA3 -0.228 3.718 3.960 -0.025 0.000 0.239 18 G C -0.264 174.556 174.900 -0.133 0.000 0.982 18 G CA -0.045 45.002 45.100 -0.087 0.000 0.650 18 G HN 0.469 nan 8.290 nan 0.000 0.527 19 D N 1.578 121.903 120.400 -0.126 0.000 2.414 19 D HA 0.447 5.072 4.640 -0.025 0.000 0.242 19 D C -1.544 174.538 176.300 -0.364 0.000 1.129 19 D CA -0.781 53.080 54.000 -0.231 0.000 0.885 19 D CB 0.928 41.700 40.800 -0.046 0.000 1.198 19 D HN 0.147 nan 8.370 nan 0.000 0.437 20 P HA 0.061 nan 4.420 nan 0.000 0.274 20 P C 0.052 176.947 177.300 -0.674 0.000 1.260 20 P CA -0.243 62.425 63.100 -0.721 0.000 0.793 20 P CB 0.423 31.458 31.700 -1.109 0.000 1.048 21 S N -0.729 114.574 115.700 -0.661 0.000 2.767 21 S HA 0.248 4.703 4.470 -0.025 0.000 0.253 21 S C -0.371 174.123 174.600 -0.177 0.000 1.082 21 S CA -0.186 57.816 58.200 -0.331 0.000 1.148 21 S CB -1.410 61.707 63.200 -0.137 0.000 0.808 21 S HN 0.447 nan 8.310 nan 0.000 0.466 22 Y N -4.519 115.819 120.300 0.063 0.000 2.677 22 Y HA 0.691 5.226 4.550 -0.025 0.000 0.334 22 Y C -3.635 172.419 175.900 0.258 0.000 1.196 22 Y CA -3.335 54.833 58.100 0.113 0.000 1.059 22 Y CB -0.310 38.200 38.460 0.083 0.000 1.315 22 Y HN -0.178 nan 8.280 nan 0.000 0.455 23 P HA 0.174 nan 4.420 nan 0.000 0.266 23 P C -0.825 176.856 177.300 0.635 0.000 1.195 23 P CA 0.899 64.223 63.100 0.374 0.000 0.768 23 P CB 0.201 31.946 31.700 0.076 0.000 0.838 24 H N 1.371 120.765 119.070 0.540 0.000 3.014 24 H HA 0.527 5.068 4.556 -0.025 0.000 0.337 24 H C -0.908 174.626 175.328 0.343 0.000 1.320 24 H CA -1.096 55.245 56.048 0.487 0.000 1.128 24 H CB 0.672 30.643 29.762 0.349 0.000 1.862 24 H HN 0.291 nan 8.280 nan 0.000 0.536 25 I N -0.644 120.064 120.570 0.230 0.000 2.562 25 I HA 0.899 5.054 4.170 -0.025 0.000 0.301 25 I C -0.255 175.953 176.117 0.152 0.000 1.003 25 I CA -0.825 60.479 61.300 0.007 0.000 1.127 25 I CB 2.130 40.040 38.000 -0.150 0.000 1.304 25 I HN 0.791 nan 8.210 nan 0.000 0.446 26 G N 5.285 114.152 108.800 0.112 0.000 2.692 26 G HA2 0.577 4.522 3.960 -0.025 0.000 0.291 26 G HA3 0.577 4.522 3.960 -0.025 0.000 0.291 26 G C -1.329 173.626 174.900 0.091 0.000 1.423 26 G CA -0.690 44.487 45.100 0.130 0.000 0.843 26 G HN 0.486 nan 8.290 nan 0.000 0.486 27 I N 1.761 122.359 120.570 0.047 0.000 2.330 27 I HA 0.307 4.462 4.170 -0.025 0.000 0.289 27 I C -1.049 175.052 176.117 -0.026 0.000 1.001 27 I CA -0.717 60.604 61.300 0.035 0.000 1.193 27 I CB 1.351 39.345 38.000 -0.011 0.000 1.345 27 I HN 0.269 nan 8.210 nan 0.000 0.461 28 D N 7.324 127.762 120.400 0.062 0.000 2.349 28 D HA 0.378 5.003 4.640 -0.025 0.000 0.232 28 D C 0.008 176.367 176.300 0.100 0.000 1.071 28 D CA -0.225 53.809 54.000 0.057 0.000 0.832 28 D CB 2.213 43.130 40.800 0.195 0.000 1.086 28 D HN 0.165 nan 8.370 nan 0.000 0.504 29 I N 2.681 123.265 120.570 0.023 0.000 2.347 29 I HA 0.117 4.272 4.170 -0.025 0.000 0.283 29 I C 0.889 177.057 176.117 0.085 0.000 1.058 29 I CA -0.375 60.975 61.300 0.083 0.000 1.202 29 I CB 0.391 38.440 38.000 0.080 0.000 1.386 29 I HN 0.428 nan 8.210 nan 0.000 0.475 30 K N 1.838 122.347 120.400 0.183 0.000 3.274 30 K HA -0.198 4.107 4.320 -0.025 0.000 0.300 30 K C 0.215 176.855 176.600 0.067 0.000 1.230 30 K CA 0.941 57.350 56.287 0.204 0.000 0.884 30 K CB -0.904 31.668 32.500 0.120 0.000 1.242 30 K HN 0.645 nan 8.250 nan 0.000 0.467 31 S N -0.783 114.786 115.700 -0.217 0.000 2.535 31 S HA 0.296 4.751 4.470 -0.025 0.000 0.272 31 S C 0.223 174.137 174.600 -1.142 0.000 1.149 31 S CA -0.333 57.473 58.200 -0.656 0.000 0.888 31 S CB 2.284 65.304 63.200 -0.301 0.000 1.110 31 S HN 0.084 nan 8.310 nan 0.000 0.463 32 V N 4.036 123.108 119.914 -1.404 0.000 2.913 32 V HA 0.186 4.291 4.120 -0.025 0.000 0.260 32 V C 0.952 176.838 176.094 -0.347 0.000 1.098 32 V CA 1.312 63.084 62.300 -0.879 0.000 1.121 32 V CB -0.594 30.954 31.823 -0.457 0.000 0.714 32 V HN 0.728 nan 8.190 nan 0.000 0.487 33 R N 1.607 121.923 120.500 -0.307 0.000 2.325 33 R HA 0.262 4.587 4.340 -0.025 0.000 0.323 33 R C 0.475 176.684 176.300 -0.152 0.000 1.177 33 R CA -0.069 55.929 56.100 -0.171 0.000 1.018 33 R CB 0.367 30.581 30.300 -0.143 0.000 1.070 33 R HN 0.378 nan 8.270 nan 0.000 0.495 34 S N 2.416 118.055 115.700 -0.102 0.000 2.561 34 S HA -0.063 4.392 4.470 -0.025 0.000 0.294 34 S C 1.149 175.667 174.600 -0.137 0.000 1.294 34 S CA -0.072 58.073 58.200 -0.090 0.000 1.055 34 S CB 0.712 63.904 63.200 -0.012 0.000 0.819 34 S HN 0.440 nan 8.310 nan 0.000 0.503 35 K N 1.224 121.483 120.400 -0.236 0.000 2.296 35 K HA 0.164 4.470 4.320 -0.025 0.000 0.200 35 K C 0.501 176.946 176.600 -0.258 0.000 1.048 35 K CA 1.034 57.107 56.287 -0.356 0.000 0.966 35 K CB 0.099 32.068 32.500 -0.886 0.000 0.754 35 K HN 0.590 nan 8.250 nan 0.000 0.466 36 K N -0.593 119.700 120.400 -0.179 0.000 2.572 36 K HA 0.209 4.514 4.320 -0.025 0.000 0.263 36 K C -1.448 175.167 176.600 0.025 0.000 0.932 36 K CA -0.396 55.873 56.287 -0.030 0.000 0.838 36 K CB 1.383 33.913 32.500 0.050 0.000 1.366 36 K HN 0.027 nan 8.250 nan 0.000 0.425 37 T N -0.497 114.096 114.554 0.065 0.000 2.831 37 T HA 0.944 5.279 4.350 -0.025 0.000 0.287 37 T C -1.060 173.737 174.700 0.162 0.000 1.070 37 T CA -0.822 61.355 62.100 0.128 0.000 1.010 37 T CB 1.859 70.784 68.868 0.095 0.000 1.264 37 T HN 0.701 nan 8.240 nan 0.000 0.532 38 A N 0.772 123.734 122.820 0.238 0.000 2.540 38 A HA 0.679 4.984 4.320 -0.025 0.000 0.297 38 A C -0.588 177.204 177.584 0.347 0.000 1.056 38 A CA -0.990 51.188 52.037 0.234 0.000 0.700 38 A CB 1.372 20.472 19.000 0.167 0.000 1.280 38 A HN 1.074 nan 8.150 nan 0.000 0.398 39 K N 1.039 121.611 120.400 0.286 0.000 2.448 39 K HA 0.199 4.504 4.320 -0.025 0.000 0.278 39 K C -0.992 175.796 176.600 0.315 0.000 1.009 39 K CA 0.279 56.697 56.287 0.219 0.000 0.995 39 K CB 0.410 32.752 32.500 -0.263 0.000 0.917 39 K HN 0.670 nan 8.250 nan 0.000 0.481 40 W N 5.436 126.830 121.300 0.157 0.000 2.619 40 W HA 0.311 4.956 4.660 -0.024 0.000 0.327 40 W C -1.191 175.407 176.519 0.133 0.000 1.027 40 W CA -1.086 56.346 57.345 0.146 0.000 1.233 40 W CB 0.875 30.434 29.460 0.164 0.000 1.370 40 W HN 0.508 nan 8.180 nan 0.000 0.453 41 N N 7.254 125.957 118.700 0.005 0.000 2.968 41 N HA 0.035 4.760 4.740 -0.025 0.000 0.271 41 N C 0.301 175.555 175.510 -0.426 0.000 1.174 41 N CA -0.099 52.842 53.050 -0.182 0.000 1.096 41 N CB 0.405 38.860 38.487 -0.052 0.000 1.403 41 N HN 0.450 nan 8.380 nan 0.000 0.522 42 M N 1.395 120.459 119.600 -0.894 0.000 2.251 42 M HA -0.050 4.415 4.480 -0.025 0.000 0.343 42 M C -0.358 175.644 176.300 -0.497 0.000 1.245 42 M CA 0.794 55.511 55.300 -0.973 0.000 1.061 42 M CB 0.278 32.157 32.600 -1.203 0.000 1.723 42 M HN 0.272 nan 8.290 nan 0.000 0.449 43 Q N 3.958 123.440 119.800 -0.529 0.000 2.425 43 Q HA 0.246 4.571 4.340 -0.025 0.000 0.254 43 Q C -0.610 175.220 176.000 -0.282 0.000 1.032 43 Q CA -0.587 54.888 55.803 -0.547 0.000 0.798 43 Q CB 0.902 29.072 28.738 -0.946 0.000 1.210 43 Q HN 0.592 nan 8.270 nan 0.000 0.491 44 N N 1.211 119.808 118.700 -0.172 0.000 2.411 44 N HA -0.034 4.691 4.740 -0.025 0.000 0.265 44 N C 0.881 176.364 175.510 -0.046 0.000 1.266 44 N CA 1.877 54.885 53.050 -0.069 0.000 0.889 44 N CB 0.671 39.116 38.487 -0.071 0.000 1.069 44 N HN 0.923 nan 8.380 nan 0.000 0.476 45 G N 2.502 111.312 108.800 0.018 0.000 2.199 45 G HA2 -0.256 3.689 3.960 -0.025 0.000 0.254 45 G HA3 -0.256 3.689 3.960 -0.025 0.000 0.254 45 G C 0.078 174.996 174.900 0.030 0.000 0.982 45 G CA 0.232 45.346 45.100 0.025 0.000 0.632 45 G HN 0.604 nan 8.290 nan 0.000 0.529 46 K N 0.083 120.497 120.400 0.023 0.000 2.118 46 K HA 0.617 4.922 4.320 -0.025 0.000 0.254 46 K C 0.126 176.836 176.600 0.183 0.000 0.961 46 K CA -0.803 55.516 56.287 0.055 0.000 0.876 46 K CB 2.458 34.913 32.500 -0.075 0.000 1.077 46 K HN -0.002 nan 8.250 nan 0.000 0.440 47 V N 2.239 122.224 119.914 0.119 0.000 2.455 47 V HA 0.246 4.351 4.120 -0.025 0.000 0.273 47 V C 0.660 176.663 176.094 -0.153 0.000 1.045 47 V CA -0.234 62.052 62.300 -0.023 0.000 0.976 47 V CB 0.882 32.690 31.823 -0.025 0.000 0.993 47 V HN 0.930 nan 8.190 nan 0.000 0.475 48 G N 3.446 111.777 108.800 -0.782 0.000 2.597 48 G HA2 0.716 4.661 3.960 -0.025 0.000 0.317 48 G HA3 0.716 4.661 3.960 -0.025 0.000 0.317 48 G C -0.719 173.552 174.900 -1.048 0.000 1.230 48 G CA -0.485 43.867 45.100 -1.247 0.000 0.996 48 G HN 0.575 nan 8.290 nan 0.000 0.490 49 T N -0.262 113.932 114.554 -0.599 0.000 2.916 49 T HA 0.663 4.998 4.350 -0.025 0.000 0.298 49 T C -0.412 174.093 174.700 -0.324 0.000 1.031 49 T CA -0.144 61.730 62.100 -0.376 0.000 0.993 49 T CB 1.718 70.417 68.868 -0.283 0.000 1.045 49 T HN 0.957 nan 8.240 nan 0.000 0.454 50 A N 2.760 125.239 122.820 -0.569 0.000 2.342 50 A HA 0.744 5.049 4.320 -0.025 0.000 0.323 50 A C -0.924 176.273 177.584 -0.644 0.000 1.125 50 A CA -0.724 50.926 52.037 -0.645 0.000 0.785 50 A CB 0.808 19.142 19.000 -1.110 0.000 1.221 50 A HN 0.903 nan 8.150 nan 0.000 0.463 51 H N 2.143 121.083 119.070 -0.216 0.000 2.646 51 H HA 0.467 5.010 4.556 -0.022 0.000 0.328 51 H C -1.343 173.935 175.328 -0.085 0.000 0.998 51 H CA -0.194 55.781 56.048 -0.122 0.000 1.225 51 H CB 1.527 31.238 29.762 -0.086 0.000 1.457 51 H HN 0.507 nan 8.280 nan 0.000 0.505 52 I N 5.193 125.787 120.570 0.040 0.000 2.404 52 I HA 0.311 4.466 4.170 -0.025 0.000 0.293 52 I C 0.292 176.441 176.117 0.054 0.000 0.992 52 I CA -0.501 60.834 61.300 0.059 0.000 1.149 52 I CB 1.605 39.626 38.000 0.035 0.000 1.315 52 I HN 0.432 nan 8.210 nan 0.000 0.446 53 I N 3.172 123.743 120.570 0.003 0.000 2.865 53 I HA 0.697 4.852 4.170 -0.025 0.000 0.302 53 I C -1.819 174.172 176.117 -0.208 0.000 1.140 53 I CA -0.990 60.234 61.300 -0.126 0.000 1.021 53 I CB 2.532 40.473 38.000 -0.098 0.000 1.233 53 I HN 0.629 nan 8.210 nan 0.000 0.427 54 Y N 3.861 123.806 120.300 -0.591 0.000 2.565 54 Y HA 0.544 5.084 4.550 -0.017 0.000 0.330 54 Y C -2.001 173.660 175.900 -0.398 0.000 1.150 54 Y CA -0.664 57.104 58.100 -0.554 0.000 1.055 54 Y CB 1.874 39.786 38.460 -0.914 0.000 1.337 54 Y HN 0.962 nan 8.280 nan 0.000 0.457 55 N N 0.595 118.679 118.700 -1.027 0.000 2.308 55 N HA 0.285 5.010 4.740 -0.025 0.000 0.283 55 N C -0.548 174.475 175.510 -0.811 0.000 1.105 55 N CA -0.177 52.484 53.050 -0.648 0.000 0.840 55 N CB 1.792 40.072 38.487 -0.344 0.000 1.633 55 N HN 0.488 nan 8.380 nan 0.000 0.476 56 S N 0.410 115.883 115.700 -0.378 0.000 2.474 56 S HA -0.090 4.365 4.470 -0.025 0.000 0.235 56 S C 1.362 175.857 174.600 -0.175 0.000 0.997 56 S CA 0.861 58.941 58.200 -0.200 0.000 0.949 56 S CB -0.501 62.699 63.200 0.001 0.000 0.766 56 S HN 0.369 nan 8.310 nan 0.000 0.517 57 V N 3.527 123.332 119.914 -0.181 0.000 2.237 57 V HA -0.159 3.946 4.120 -0.025 0.000 0.245 57 V C 1.991 178.000 176.094 -0.142 0.000 1.046 57 V CA 2.184 64.405 62.300 -0.132 0.000 1.007 57 V CB -0.906 30.848 31.823 -0.115 0.000 0.638 57 V HN 0.768 nan 8.190 nan 0.000 0.445 58 D N -1.390 118.900 120.400 -0.185 0.000 2.388 58 D HA 0.084 4.709 4.640 -0.025 0.000 0.221 58 D C 0.494 176.686 176.300 -0.179 0.000 1.133 58 D CA -0.357 53.549 54.000 -0.157 0.000 0.831 58 D CB -0.638 40.084 40.800 -0.131 0.000 0.962 58 D HN 0.353 nan 8.370 nan 0.000 0.502 59 K N 0.532 120.785 120.400 -0.245 0.000 3.679 59 K HA -0.302 4.003 4.320 -0.025 0.000 0.274 59 K C -0.198 176.357 176.600 -0.076 0.000 0.839 59 K CA 0.390 56.563 56.287 -0.191 0.000 0.663 59 K CB -1.195 31.282 32.500 -0.038 0.000 1.638 59 K HN 0.389 nan 8.250 nan 0.000 0.443 60 R N 1.469 121.873 120.500 -0.159 0.000 2.502 60 R HA 0.306 4.631 4.340 -0.025 0.000 0.300 60 R C -1.333 175.034 176.300 0.112 0.000 0.984 60 R CA -0.947 55.151 56.100 -0.003 0.000 0.882 60 R CB 0.892 31.161 30.300 -0.051 0.000 1.180 60 R HN 0.151 nan 8.270 nan 0.000 0.444 61 L N 3.542 124.939 121.223 0.289 0.000 2.260 61 L HA 0.435 4.760 4.340 -0.025 0.000 0.289 61 L C -1.185 175.805 176.870 0.201 0.000 1.057 61 L CA 0.493 55.528 54.840 0.325 0.000 0.811 61 L CB 1.484 43.762 42.059 0.365 0.000 1.184 61 L HN 0.583 nan 8.230 nan 0.000 0.429 62 S N 3.584 119.361 115.700 0.128 0.000 2.566 62 S HA 0.972 5.427 4.470 -0.025 0.000 0.298 62 S C -0.738 173.914 174.600 0.087 0.000 1.083 62 S CA -0.403 57.852 58.200 0.092 0.000 0.978 62 S CB 1.848 65.071 63.200 0.039 0.000 1.073 62 S HN 0.924 nan 8.310 nan 0.000 0.491 63 A N 1.430 124.294 122.820 0.073 0.000 2.486 63 A HA 0.826 5.131 4.320 -0.025 0.000 0.300 63 A C -1.478 176.119 177.584 0.022 0.000 1.048 63 A CA -0.670 51.398 52.037 0.051 0.000 0.696 63 A CB 1.291 20.324 19.000 0.056 0.000 1.278 63 A HN 0.644 nan 8.150 nan 0.000 0.405 64 V N 1.287 121.209 119.914 0.013 0.000 2.686 64 V HA 0.632 4.737 4.120 -0.025 0.000 0.306 64 V C -0.719 175.359 176.094 -0.026 0.000 1.065 64 V CA -0.633 61.674 62.300 0.012 0.000 0.894 64 V CB 1.672 33.519 31.823 0.039 0.000 1.004 64 V HN 0.748 nan 8.190 nan 0.000 0.424 65 V N 3.559 123.435 119.914 -0.063 0.000 2.487 65 V HA 0.833 4.938 4.120 -0.025 0.000 0.298 65 V C -0.039 176.053 176.094 -0.003 0.000 1.028 65 V CA -0.208 62.022 62.300 -0.118 0.000 0.860 65 V CB 2.008 33.618 31.823 -0.355 0.000 0.991 65 V HN 1.099 nan 8.190 nan 0.000 0.427 66 S N 3.813 119.482 115.700 -0.052 0.000 2.661 66 S HA 0.882 5.337 4.470 -0.025 0.000 0.285 66 S C -1.586 172.911 174.600 -0.172 0.000 1.138 66 S CA -0.816 57.386 58.200 0.003 0.000 0.855 66 S CB 2.062 65.293 63.200 0.053 0.000 1.136 66 S HN 0.413 nan 8.310 nan 0.000 0.484 67 Y N -0.213 120.141 120.300 0.090 0.000 2.545 67 Y HA 0.599 5.134 4.550 -0.024 0.000 0.348 67 Y C -2.712 173.205 175.900 0.029 0.000 1.002 67 Y CA -2.097 56.027 58.100 0.041 0.000 1.039 67 Y CB 1.700 40.194 38.460 0.057 0.000 1.271 67 Y HN 0.488 nan 8.280 nan 0.000 0.467 68 P HA 0.060 nan 4.420 nan 0.000 0.268 68 P C -0.705 176.652 177.300 0.095 0.000 1.205 68 P CA 0.300 63.461 63.100 0.102 0.000 0.771 68 P CB 0.335 32.080 31.700 0.074 0.000 0.858 69 N N -0.349 118.392 118.700 0.068 0.000 2.714 69 N HA -0.141 4.584 4.740 -0.025 0.000 0.253 69 N C -0.471 175.075 175.510 0.060 0.000 1.024 69 N CA 1.513 54.593 53.050 0.051 0.000 0.726 69 N CB -1.473 37.034 38.487 0.032 0.000 0.908 69 N HN 0.617 nan 8.380 nan 0.000 0.542 70 A N -0.733 122.139 122.820 0.087 0.000 2.608 70 A HA 0.555 4.860 4.320 -0.025 0.000 0.292 70 A C -1.075 176.578 177.584 0.115 0.000 1.066 70 A CA -0.809 51.289 52.037 0.102 0.000 0.676 70 A CB 1.322 20.412 19.000 0.151 0.000 1.277 70 A HN -0.002 nan 8.150 nan 0.000 0.413 71 D N 1.425 121.891 120.400 0.109 0.000 2.344 71 D HA 0.492 5.117 4.640 -0.025 0.000 0.244 71 D C 0.530 176.921 176.300 0.152 0.000 1.134 71 D CA 0.619 54.682 54.000 0.105 0.000 0.930 71 D CB 1.238 42.087 40.800 0.082 0.000 1.175 71 D HN 0.609 nan 8.370 nan 0.000 0.437 72 S N -0.479 115.295 115.700 0.124 0.000 2.565 72 S HA 0.769 5.224 4.470 -0.025 0.000 0.290 72 S C -0.313 174.369 174.600 0.136 0.000 1.150 72 S CA -1.047 57.234 58.200 0.135 0.000 1.058 72 S CB 1.880 65.130 63.200 0.084 0.000 1.032 72 S HN 0.483 nan 8.310 nan 0.000 0.510 73 A N 1.779 124.693 122.820 0.156 0.000 2.306 73 A HA 0.780 5.085 4.320 -0.025 0.000 0.314 73 A C 0.018 177.644 177.584 0.070 0.000 1.164 73 A CA -0.617 51.505 52.037 0.142 0.000 0.822 73 A CB 0.678 19.806 19.000 0.214 0.000 1.130 73 A HN 0.794 nan 8.150 nan 0.000 0.496 74 T N 0.608 115.204 114.554 0.070 0.000 2.909 74 T HA 0.616 4.951 4.350 -0.025 0.000 0.299 74 T C -1.313 173.428 174.700 0.068 0.000 1.073 74 T CA -0.421 61.710 62.100 0.052 0.000 0.999 74 T CB 1.604 70.499 68.868 0.045 0.000 1.098 74 T HN 1.174 nan 8.240 nan 0.000 0.477 75 V N 1.700 121.655 119.914 0.068 0.000 2.969 75 V HA 0.801 4.906 4.120 -0.025 0.000 0.304 75 V C -1.424 174.733 176.094 0.106 0.000 1.192 75 V CA -0.238 62.117 62.300 0.092 0.000 0.962 75 V CB 2.412 34.294 31.823 0.098 0.000 1.045 75 V HN 0.975 nan 8.190 nan 0.000 0.428 76 S N 4.492 120.270 115.700 0.130 0.000 2.595 76 S HA 0.857 5.312 4.470 -0.025 0.000 0.281 76 S C -1.965 172.784 174.600 0.249 0.000 1.117 76 S CA -0.507 57.785 58.200 0.153 0.000 0.873 76 S CB 2.014 65.271 63.200 0.095 0.000 1.108 76 S HN 0.937 nan 8.310 nan 0.000 0.477 77 Y N 1.038 121.385 120.300 0.079 0.000 2.390 77 Y HA 0.321 4.858 4.550 -0.023 0.000 0.324 77 Y C -1.898 174.056 175.900 0.090 0.000 1.151 77 Y CA -0.918 57.230 58.100 0.079 0.000 1.053 77 Y CB 0.992 39.506 38.460 0.090 0.000 1.277 77 Y HN 0.629 nan 8.280 nan 0.000 0.432 78 D N 4.490 124.634 120.400 -0.427 0.000 2.343 78 D HA 0.469 5.094 4.640 -0.025 0.000 0.255 78 D C -1.124 174.940 176.300 -0.395 0.000 1.187 78 D CA 0.570 54.390 54.000 -0.300 0.000 0.875 78 D CB 1.501 42.150 40.800 -0.252 0.000 1.136 78 D HN 0.355 nan 8.370 nan 0.000 0.469 79 V N 2.474 122.353 119.914 -0.058 0.000 2.852 79 V HA 0.221 4.326 4.120 -0.025 0.000 0.300 79 V C -1.814 174.370 176.094 0.151 0.000 1.205 79 V CA -0.879 61.448 62.300 0.045 0.000 0.940 79 V CB 2.408 34.358 31.823 0.211 0.000 1.047 79 V HN 0.411 nan 8.190 nan 0.000 0.429 80 D N 5.354 125.801 120.400 0.079 0.000 2.456 80 D HA 0.323 4.948 4.640 -0.025 0.000 0.219 80 D C 1.229 177.537 176.300 0.013 0.000 1.126 80 D CA -0.145 53.897 54.000 0.071 0.000 0.890 80 D CB 1.082 41.873 40.800 -0.015 0.000 1.025 80 D HN 0.579 nan 8.370 nan 0.000 0.511 81 L N 2.348 123.585 121.223 0.023 0.000 2.349 81 L HA -0.152 4.173 4.340 -0.025 0.000 0.220 81 L C 1.227 177.966 176.870 -0.217 0.000 1.130 81 L CA 0.667 55.463 54.840 -0.073 0.000 0.791 81 L CB -0.139 41.832 42.059 -0.147 0.000 0.918 81 L HN 0.321 nan 8.230 nan 0.000 0.444 82 D N 0.156 120.281 120.400 -0.459 0.000 2.144 82 D HA -0.147 4.478 4.640 -0.025 0.000 0.199 82 D C 1.705 177.683 176.300 -0.537 0.000 0.984 82 D CA 1.048 54.416 54.000 -1.055 0.000 0.834 82 D CB -0.235 39.997 40.800 -0.946 0.000 0.955 82 D HN 0.332 nan 8.370 nan 0.000 0.465 83 N N -0.210 118.343 118.700 -0.245 0.000 2.412 83 N HA -0.002 4.723 4.740 -0.025 0.000 0.184 83 N C 1.412 176.920 175.510 -0.003 0.000 1.101 83 N CA 0.133 53.126 53.050 -0.094 0.000 0.881 83 N CB 0.981 39.433 38.487 -0.059 0.000 0.969 83 N HN 0.136 nan 8.380 nan 0.000 0.459 84 V N -0.008 119.916 119.914 0.016 0.000 2.911 84 V HA 0.234 4.340 4.120 -0.025 0.000 0.237 84 V C 0.858 177.031 176.094 0.131 0.000 1.156 84 V CA 0.454 62.800 62.300 0.077 0.000 1.180 84 V CB 0.450 32.323 31.823 0.083 0.000 0.932 84 V HN 0.011 nan 8.190 nan 0.000 0.483 85 L N 2.038 123.370 121.223 0.182 0.000 2.334 85 L HA 0.480 4.805 4.340 -0.025 0.000 0.272 85 L C -2.360 174.787 176.870 0.462 0.000 1.020 85 L CA -1.832 53.172 54.840 0.273 0.000 0.812 85 L CB 1.589 43.805 42.059 0.262 0.000 1.264 85 L HN 0.082 nan 8.230 nan 0.000 0.439 86 P HA 0.098 nan 4.420 nan 0.000 0.274 86 P C -0.023 177.351 177.300 0.123 0.000 1.246 86 P CA -0.350 62.919 63.100 0.282 0.000 0.795 86 P CB 0.982 32.782 31.700 0.167 0.000 1.006 87 E N 0.201 120.230 120.200 -0.285 0.000 2.097 87 E HA -0.168 4.167 4.350 -0.025 0.000 0.196 87 E C -0.186 176.071 176.600 -0.572 0.000 1.000 87 E CA 1.507 57.317 56.400 -0.983 0.000 0.804 87 E CB -0.032 29.131 29.700 -0.894 0.000 0.740 87 E HN 0.484 nan 8.360 nan 0.000 0.454 88 W N 0.307 121.483 121.300 -0.207 0.000 2.478 88 W HA 0.347 4.994 4.660 -0.022 0.000 0.318 88 W C -0.170 176.316 176.519 -0.056 0.000 1.062 88 W CA -0.720 56.549 57.345 -0.127 0.000 1.210 88 W CB 1.217 30.573 29.460 -0.173 0.000 1.325 88 W HN -0.228 nan 8.180 nan 0.000 0.496 89 V N 0.270 120.294 119.914 0.185 0.000 3.103 89 V HA 0.696 4.801 4.120 -0.025 0.000 0.311 89 V C -0.861 175.278 176.094 0.074 0.000 1.322 89 V CA -1.804 60.556 62.300 0.100 0.000 1.063 89 V CB 2.166 34.016 31.823 0.045 0.000 1.090 89 V HN 0.518 nan 8.190 nan 0.000 0.462 90 R N -0.113 120.382 120.500 -0.007 0.000 2.744 90 R HA 0.814 5.139 4.340 -0.025 0.000 0.279 90 R C -1.300 174.877 176.300 -0.206 0.000 0.977 90 R CA -0.532 55.537 56.100 -0.052 0.000 0.906 90 R CB 2.366 32.636 30.300 -0.049 0.000 1.197 90 R HN 1.010 nan 8.270 nan 0.000 0.463 91 V N -0.746 119.019 119.914 -0.248 0.000 2.667 91 V HA 1.021 5.126 4.120 -0.025 0.000 0.308 91 V C 0.035 175.898 176.094 -0.385 0.000 1.048 91 V CA -0.374 61.647 62.300 -0.464 0.000 0.928 91 V CB 1.609 33.133 31.823 -0.498 0.000 1.004 91 V HN 0.908 nan 8.190 nan 0.000 0.444 92 G N 2.192 110.443 108.800 -0.916 0.000 2.606 92 G HA2 0.643 4.588 3.960 -0.025 0.000 0.300 92 G HA3 0.643 4.588 3.960 -0.025 0.000 0.300 92 G C -1.941 172.406 174.900 -0.921 0.000 1.360 92 G CA -1.016 43.630 45.100 -0.757 0.000 0.783 92 G HN 0.859 nan 8.290 nan 0.000 0.484 93 L N 0.400 121.276 121.223 -0.579 0.000 2.362 93 L HA 0.781 5.106 4.340 -0.025 0.000 0.271 93 L C 0.000 176.832 176.870 -0.064 0.000 1.002 93 L CA -0.833 53.736 54.840 -0.452 0.000 0.818 93 L CB 2.243 43.818 42.059 -0.806 0.000 1.298 93 L HN 0.572 nan 8.230 nan 0.000 0.420 94 S N 1.259 116.940 115.700 -0.033 0.000 2.599 94 S HA 0.967 5.422 4.470 -0.025 0.000 0.287 94 S C -1.304 173.225 174.600 -0.119 0.000 1.105 94 S CA -0.188 57.963 58.200 -0.080 0.000 0.899 94 S CB 2.052 65.124 63.200 -0.212 0.000 1.100 94 S HN 0.799 nan 8.310 nan 0.000 0.482 95 A N 1.512 124.266 122.820 -0.110 0.000 2.608 95 A HA 0.867 5.172 4.320 -0.025 0.000 0.292 95 A C -0.846 176.701 177.584 -0.062 0.000 1.066 95 A CA -0.281 51.711 52.037 -0.075 0.000 0.676 95 A CB 1.110 20.070 19.000 -0.065 0.000 1.277 95 A HN 1.716 nan 8.150 nan 0.000 0.413 96 S N -0.685 114.995 115.700 -0.032 0.000 2.615 96 S HA 0.914 5.369 4.470 -0.025 0.000 0.269 96 S C -0.523 174.072 174.600 -0.007 0.000 1.161 96 S CA 0.091 58.274 58.200 -0.029 0.000 0.817 96 S CB 1.390 64.568 63.200 -0.037 0.000 1.131 96 S HN 2.222 nan 8.310 nan 0.000 0.467 97 T N -1.906 112.637 114.554 -0.018 0.000 2.901 97 T HA 0.918 5.253 4.350 -0.025 0.000 0.293 97 T C 0.403 175.074 174.700 -0.048 0.000 1.084 97 T CA -0.236 61.855 62.100 -0.015 0.000 1.008 97 T CB 1.305 70.170 68.868 -0.005 0.000 1.170 97 T HN 1.333 nan 8.240 nan 0.000 0.509 98 G N -0.149 108.603 108.800 -0.080 0.000 3.324 98 G HA2 0.445 4.390 3.960 -0.025 0.000 0.188 98 G HA3 0.445 4.390 3.960 -0.025 0.000 0.188 98 G C 0.423 175.216 174.900 -0.177 0.000 1.384 98 G CA -0.145 44.879 45.100 -0.127 0.000 0.841 98 G HN 0.712 nan 8.290 nan 0.000 0.758 99 L N -0.514 120.529 121.223 -0.300 0.000 2.072 99 L HA 0.348 4.673 4.340 -0.025 0.000 0.205 99 L C 0.567 177.146 176.870 -0.484 0.000 1.079 99 L CA 1.008 55.583 54.840 -0.442 0.000 0.752 99 L CB -0.457 41.204 42.059 -0.663 0.000 0.906 99 L HN 0.315 nan 8.230 nan 0.000 0.436 100 Y N 0.445 120.658 120.300 -0.146 0.000 2.458 100 Y HA 0.525 5.060 4.550 -0.025 0.000 0.322 100 Y C 0.384 176.248 175.900 -0.059 0.000 1.259 100 Y CA -1.183 56.866 58.100 -0.085 0.000 1.302 100 Y CB 0.672 39.080 38.460 -0.088 0.000 1.314 100 Y HN -0.013 nan 8.280 nan 0.000 0.509 101 K N 0.313 120.815 120.400 0.171 0.000 2.466 101 K HA 0.652 4.957 4.320 -0.025 0.000 0.277 101 K C -1.613 175.046 176.600 0.098 0.000 1.039 101 K CA -0.840 55.504 56.287 0.095 0.000 0.904 101 K CB 2.804 35.337 32.500 0.055 0.000 1.506 101 K HN 0.846 nan 8.250 nan 0.000 0.441 102 E N -0.692 119.556 120.200 0.079 0.000 2.422 102 E HA 0.245 4.580 4.350 -0.025 0.000 0.280 102 E C -1.306 175.339 176.600 0.074 0.000 1.091 102 E CA -0.912 55.538 56.400 0.084 0.000 0.849 102 E CB 1.051 30.815 29.700 0.106 0.000 1.353 102 E HN 0.668 nan 8.360 nan 0.000 0.449 103 T N -0.592 114.011 114.554 0.083 0.000 2.889 103 T HA 0.419 4.754 4.350 -0.025 0.000 0.291 103 T C -0.221 174.539 174.700 0.100 0.000 0.995 103 T CA -0.704 61.442 62.100 0.076 0.000 1.092 103 T CB 0.206 69.121 68.868 0.077 0.000 0.954 103 T HN 0.496 nan 8.240 nan 0.000 0.506 104 N N 1.520 120.263 118.700 0.073 0.000 2.886 104 N HA 0.261 4.986 4.740 -0.025 0.000 0.285 104 N C -0.966 174.581 175.510 0.061 0.000 1.706 104 N CA -0.533 52.564 53.050 0.077 0.000 0.904 104 N CB 0.904 39.407 38.487 0.026 0.000 1.224 104 N HN 0.587 nan 8.380 nan 0.000 0.488 105 T N 1.484 116.105 114.554 0.112 0.000 2.780 105 T HA 0.304 4.639 4.350 -0.025 0.000 0.294 105 T C 0.204 174.992 174.700 0.146 0.000 0.949 105 T CA -0.203 61.953 62.100 0.092 0.000 1.074 105 T CB 0.958 69.889 68.868 0.105 0.000 0.910 105 T HN 0.118 nan 8.240 nan 0.000 0.501 106 I N 4.821 125.428 120.570 0.063 0.000 2.330 106 I HA 0.210 4.365 4.170 -0.025 0.000 0.289 106 I C 0.493 176.742 176.117 0.219 0.000 1.001 106 I CA -0.603 60.779 61.300 0.136 0.000 1.193 106 I CB 1.261 39.238 38.000 -0.039 0.000 1.345 106 I HN 0.527 nan 8.210 nan 0.000 0.461 107 L N 4.553 125.967 121.223 0.318 0.000 2.249 107 L HA 0.083 4.408 4.340 -0.025 0.000 0.207 107 L C 0.919 178.075 176.870 0.478 0.000 1.090 107 L CA 0.849 55.895 54.840 0.343 0.000 0.802 107 L CB -0.297 41.894 42.059 0.219 0.000 0.947 107 L HN 0.799 nan 8.230 nan 0.000 0.453 108 S N -3.089 112.926 115.700 0.526 0.000 2.565 108 S HA 0.557 5.012 4.470 -0.025 0.000 0.269 108 S C -2.002 173.019 174.600 0.703 0.000 1.153 108 S CA -0.803 57.712 58.200 0.525 0.000 0.835 108 S CB 1.792 65.176 63.200 0.308 0.000 1.122 108 S HN 0.090 nan 8.310 nan 0.000 0.462 109 W N 2.090 123.667 121.300 0.462 0.000 3.624 109 W HA 0.680 5.324 4.660 -0.026 0.000 0.312 109 W C -1.510 175.240 176.519 0.386 0.000 1.203 109 W CA -0.191 57.455 57.345 0.501 0.000 1.225 109 W CB 1.430 31.283 29.460 0.655 0.000 1.321 109 W HN 1.372 nan 8.180 nan 0.000 0.506 110 S N 4.690 120.543 115.700 0.254 0.000 2.569 110 S HA 0.890 5.345 4.470 -0.025 0.000 0.280 110 S C -1.695 172.691 174.600 -0.357 0.000 1.111 110 S CA -0.633 57.422 58.200 -0.241 0.000 0.887 110 S CB 2.690 65.839 63.200 -0.084 0.000 1.095 110 S HN 0.728 nan 8.310 nan 0.000 0.476 111 F N 0.585 119.882 119.950 -1.089 0.000 2.619 111 F HA 0.721 5.235 4.527 -0.022 0.000 0.308 111 F C -1.300 174.160 175.800 -0.568 0.000 1.097 111 F CA 0.008 57.512 58.000 -0.828 0.000 0.953 111 F CB 2.200 40.450 39.000 -1.250 0.000 1.287 111 F HN 0.774 nan 8.300 nan 0.000 0.446 112 T N 3.190 117.166 114.554 -0.962 0.000 2.971 112 T HA 0.549 4.884 4.350 -0.025 0.000 0.304 112 T C -1.520 172.729 174.700 -0.751 0.000 1.038 112 T CA -0.785 60.981 62.100 -0.556 0.000 1.007 112 T CB 1.578 70.314 68.868 -0.221 0.000 1.055 112 T HN 0.632 nan 8.240 nan 0.000 0.451 113 S N 2.592 118.065 115.700 -0.378 0.000 2.547 113 S HA 0.743 5.198 4.470 -0.025 0.000 0.281 113 S C -1.572 173.017 174.600 -0.018 0.000 1.118 113 S CA -0.797 57.323 58.200 -0.132 0.000 0.947 113 S CB 0.786 64.042 63.200 0.093 0.000 1.053 113 S HN 0.604 nan 8.310 nan 0.000 0.482 114 K N 3.202 123.610 120.400 0.013 0.000 2.464 114 K HA 0.533 4.838 4.320 -0.025 0.000 0.253 114 K C -1.525 175.083 176.600 0.013 0.000 0.933 114 K CA -0.712 55.578 56.287 0.005 0.000 0.801 114 K CB 2.074 34.562 32.500 -0.020 0.000 1.271 114 K HN 0.538 nan 8.250 nan 0.000 0.430 115 L N 3.981 125.199 121.223 -0.007 0.000 2.388 115 L HA 0.315 4.640 4.340 -0.025 0.000 0.267 115 L C -0.639 176.223 176.870 -0.014 0.000 0.995 115 L CA -0.849 53.974 54.840 -0.028 0.000 0.864 115 L CB 1.002 42.998 42.059 -0.104 0.000 1.216 115 L HN 0.408 nan 8.230 nan 0.000 0.430 116 K N 2.048 122.446 120.400 -0.004 0.000 2.300 116 K HA 0.415 4.720 4.320 -0.025 0.000 0.264 116 K C -0.110 176.494 176.600 0.006 0.000 1.083 116 K CA -0.323 55.967 56.287 0.005 0.000 0.958 116 K CB 1.655 34.158 32.500 0.005 0.000 1.318 116 K HN 0.224 nan 8.250 nan 0.000 0.448 117 S N 1.717 117.422 115.700 0.008 0.000 2.626 117 S HA -0.007 4.448 4.470 -0.025 0.000 0.257 117 S C 1.417 176.022 174.600 0.009 0.000 1.288 117 S CA -0.545 57.661 58.200 0.010 0.000 0.980 117 S CB 0.532 63.741 63.200 0.014 0.000 0.975 117 S HN 0.757 nan 8.310 nan 0.000 0.577 118 N N 0.616 119.322 118.700 0.009 0.000 2.120 118 N HA -0.097 4.628 4.740 -0.025 0.000 0.188 118 N C -0.114 175.391 175.510 -0.009 0.000 1.024 118 N CA 0.645 53.696 53.050 0.001 0.000 0.852 118 N CB -0.139 38.352 38.487 0.006 0.000 1.003 118 N HN 0.434 nan 8.380 nan 0.000 0.424 119 S N 0.777 116.474 115.700 -0.004 0.000 2.525 119 S HA -0.028 4.427 4.470 -0.025 0.000 0.285 119 S C 0.310 174.891 174.600 -0.033 0.000 1.283 119 S CA -0.146 58.045 58.200 -0.014 0.000 1.072 119 S CB 1.003 64.205 63.200 0.003 0.000 0.867 119 S HN 0.308 nan 8.310 nan 0.000 0.492 120 T N 3.091 117.591 114.554 -0.090 0.000 2.778 120 T HA -0.015 4.320 4.350 -0.025 0.000 0.282 120 T C 0.421 175.020 174.700 -0.168 0.000 0.983 120 T CA 0.555 62.531 62.100 -0.207 0.000 1.193 120 T CB -0.871 67.784 68.868 -0.355 0.000 0.938 120 T HN 0.882 nan 8.240 nan 0.000 0.523 121 H N 0.886 119.955 119.070 -0.001 0.000 2.976 121 H HA -0.117 4.423 4.556 -0.027 0.000 0.273 121 H C -0.115 175.215 175.328 0.003 0.000 1.259 121 H CA 0.398 56.445 56.048 -0.001 0.000 1.122 121 H CB -1.251 28.510 29.762 -0.001 0.000 1.298 121 H HN 0.552 nan 8.280 nan 0.000 0.379 122 E N 1.481 121.742 120.200 0.102 0.000 2.674 122 E HA 0.186 4.521 4.350 -0.025 0.000 0.240 122 E C -0.454 176.175 176.600 0.048 0.000 1.213 122 E CA -0.044 56.395 56.400 0.065 0.000 1.357 122 E CB 0.593 30.320 29.700 0.044 0.000 1.467 122 E HN 0.228 nan 8.360 nan 0.000 0.448 123 T N 1.396 115.978 114.554 0.047 0.000 2.845 123 T HA 0.406 4.741 4.350 -0.025 0.000 0.288 123 T C -0.197 174.521 174.700 0.030 0.000 0.980 123 T CA -0.679 61.438 62.100 0.029 0.000 1.071 123 T CB 0.601 69.481 68.868 0.019 0.000 0.941 123 T HN 0.117 nan 8.240 nan 0.000 0.487 124 N N 1.379 120.094 118.700 0.025 0.000 2.342 124 N HA 0.733 5.458 4.740 -0.025 0.000 0.293 124 N C -1.036 174.496 175.510 0.037 0.000 1.026 124 N CA -0.522 52.553 53.050 0.042 0.000 0.857 124 N CB 1.890 40.405 38.487 0.046 0.000 1.256 124 N HN 0.811 nan 8.380 nan 0.000 0.484 125 A N 1.151 124.005 122.820 0.055 0.000 2.539 125 A HA 0.804 5.109 4.320 -0.025 0.000 0.296 125 A C -1.773 175.867 177.584 0.094 0.000 1.073 125 A CA -0.515 51.553 52.037 0.052 0.000 0.700 125 A CB 1.309 20.320 19.000 0.018 0.000 1.296 125 A HN 0.534 nan 8.150 nan 0.000 0.405 126 L N 1.053 122.339 121.223 0.104 0.000 2.455 126 L HA 0.839 5.164 4.340 -0.025 0.000 0.264 126 L C -1.231 175.712 176.870 0.121 0.000 0.968 126 L CA -0.068 54.866 54.840 0.157 0.000 0.827 126 L CB 2.154 44.362 42.059 0.249 0.000 1.317 126 L HN 0.990 nan 8.230 nan 0.000 0.407 127 H N 4.008 123.065 119.070 -0.022 0.000 3.026 127 H HA 0.679 5.221 4.556 -0.024 0.000 0.352 127 H C -1.882 173.361 175.328 -0.142 0.000 1.090 127 H CA -0.605 55.349 56.048 -0.158 0.000 1.268 127 H CB 1.261 30.932 29.762 -0.152 0.000 1.816 127 H HN 0.533 nan 8.280 nan 0.000 0.518 128 F N 3.095 122.456 119.950 -0.982 0.000 2.613 128 F HA 0.689 5.202 4.527 -0.023 0.000 0.314 128 F C -1.569 173.565 175.800 -1.111 0.000 1.075 128 F CA -1.365 56.023 58.000 -1.021 0.000 0.945 128 F CB 1.946 40.273 39.000 -1.121 0.000 1.310 128 F HN 0.573 nan 8.300 nan 0.000 0.467 129 M N 3.595 122.779 119.600 -0.694 0.000 2.255 129 M HA 0.535 5.000 4.480 -0.025 0.000 0.275 129 M C -2.577 173.421 176.300 -0.503 0.000 1.050 129 M CA -0.269 54.737 55.300 -0.489 0.000 0.978 129 M CB 1.553 33.989 32.600 -0.273 0.000 1.761 129 M HN 0.690 nan 8.290 nan 0.000 0.479 130 F N 3.925 123.829 119.950 -0.076 0.000 2.402 130 F HA 0.448 4.960 4.527 -0.025 0.000 0.355 130 F C 0.872 176.537 175.800 -0.225 0.000 1.123 130 F CA -0.557 57.283 58.000 -0.267 0.000 1.021 130 F CB 1.090 39.735 39.000 -0.591 0.000 1.160 130 F HN 0.593 nan 8.300 nan 0.000 0.451 131 N N 2.126 120.808 118.700 -0.030 0.000 2.205 131 N HA 0.028 4.753 4.740 -0.025 0.000 0.201 131 N C -0.703 174.814 175.510 0.011 0.000 1.128 131 N CA 0.266 53.330 53.050 0.025 0.000 0.867 131 N CB 0.644 39.152 38.487 0.035 0.000 0.996 131 N HN 0.802 nan 8.380 nan 0.000 0.503 132 Q N -0.748 118.987 119.800 -0.108 0.000 2.468 132 Q HA 0.297 4.622 4.340 -0.025 0.000 0.263 132 Q C -1.806 174.102 176.000 -0.154 0.000 0.979 132 Q CA -0.693 55.097 55.803 -0.022 0.000 0.932 132 Q CB 0.345 29.116 28.738 0.056 0.000 1.462 132 Q HN -0.194 nan 8.270 nan 0.000 0.403 133 F N 0.942 120.962 119.950 0.116 0.000 2.425 133 F HA 0.628 5.140 4.527 -0.025 0.000 0.331 133 F C 0.374 176.205 175.800 0.052 0.000 1.085 133 F CA -0.452 57.587 58.000 0.064 0.000 1.028 133 F CB 2.227 41.232 39.000 0.009 0.000 1.177 133 F HN 0.560 nan 8.300 nan 0.000 0.487 134 S N 1.203 117.024 115.700 0.201 0.000 2.687 134 S HA 0.250 4.706 4.470 -0.025 0.000 0.283 134 S C 1.077 175.740 174.600 0.105 0.000 1.170 134 S CA -0.949 57.326 58.200 0.125 0.000 1.008 134 S CB 1.714 64.967 63.200 0.089 0.000 1.026 134 S HN 0.668 nan 8.310 nan 0.000 0.541 135 K N 0.403 120.846 120.400 0.071 0.000 2.147 135 K HA -0.073 4.232 4.320 -0.025 0.000 0.205 135 K C -0.025 176.597 176.600 0.037 0.000 1.049 135 K CA 1.247 57.564 56.287 0.049 0.000 0.936 135 K CB 0.156 32.678 32.500 0.037 0.000 0.722 135 K HN 0.466 nan 8.250 nan 0.000 0.446 136 D N 0.512 120.934 120.400 0.038 0.000 2.432 136 D HA 0.062 4.687 4.640 -0.025 0.000 0.265 136 D C -1.528 174.791 176.300 0.031 0.000 1.160 136 D CA -0.331 53.683 54.000 0.025 0.000 0.911 136 D CB 1.064 41.872 40.800 0.014 0.000 1.052 136 D HN -0.093 nan 8.370 nan 0.000 0.508 137 Q N 2.783 122.605 119.800 0.037 0.000 2.571 137 Q HA 0.208 4.534 4.340 -0.025 0.000 0.222 137 Q C 0.668 176.676 176.000 0.013 0.000 1.167 137 Q CA -0.152 55.678 55.803 0.045 0.000 0.966 137 Q CB 0.621 29.397 28.738 0.064 0.000 1.274 137 Q HN 0.221 nan 8.270 nan 0.000 0.552 138 K N 1.216 121.607 120.400 -0.015 0.000 2.515 138 K HA -0.091 4.214 4.320 -0.025 0.000 0.196 138 K C 0.090 176.598 176.600 -0.154 0.000 1.038 138 K CA 1.103 57.342 56.287 -0.079 0.000 0.967 138 K CB 0.396 32.825 32.500 -0.118 0.000 0.780 138 K HN 0.587 nan 8.250 nan 0.000 0.483 139 D N -0.020 120.330 120.400 -0.083 0.000 2.340 139 D HA 0.027 4.652 4.640 -0.025 0.000 0.217 139 D C 0.180 176.437 176.300 -0.071 0.000 1.081 139 D CA 0.057 53.970 54.000 -0.146 0.000 0.842 139 D CB 0.076 40.849 40.800 -0.044 0.000 0.934 139 D HN 0.029 nan 8.370 nan 0.000 0.511 140 L N 0.401 121.637 121.223 0.021 0.000 2.362 140 L HA 0.490 4.815 4.340 -0.025 0.000 0.271 140 L C -0.364 176.546 176.870 0.067 0.000 1.002 140 L CA -1.083 53.781 54.840 0.039 0.000 0.818 140 L CB 2.627 44.692 42.059 0.009 0.000 1.298 140 L HN -0.189 nan 8.230 nan 0.000 0.420 141 I N 4.041 124.629 120.570 0.030 0.000 2.328 141 I HA 0.302 4.457 4.170 -0.025 0.000 0.287 141 I C -0.468 175.644 176.117 -0.008 0.000 1.012 141 I CA -0.338 60.958 61.300 -0.006 0.000 1.195 141 I CB 1.149 39.092 38.000 -0.094 0.000 1.350 141 I HN 0.312 nan 8.210 nan 0.000 0.464 142 L N 7.213 128.430 121.223 -0.011 0.000 2.276 142 L HA 0.438 4.763 4.340 -0.025 0.000 0.286 142 L C -0.176 176.675 176.870 -0.032 0.000 1.061 142 L CA -0.388 54.436 54.840 -0.027 0.000 0.807 142 L CB 0.973 43.012 42.059 -0.033 0.000 1.177 142 L HN 0.576 nan 8.230 nan 0.000 0.429 143 Q N 1.504 121.280 119.800 -0.039 0.000 2.387 143 Q HA 0.661 4.986 4.340 -0.025 0.000 0.273 143 Q C 0.455 176.422 176.000 -0.054 0.000 1.089 143 Q CA -0.241 55.535 55.803 -0.045 0.000 0.824 143 Q CB 2.474 31.183 28.738 -0.047 0.000 1.367 143 Q HN 0.800 nan 8.270 nan 0.000 0.443 144 G N 1.710 110.478 108.800 -0.054 0.000 2.550 144 G HA2 -0.291 3.654 3.960 -0.025 0.000 0.277 144 G HA3 -0.291 3.654 3.960 -0.025 0.000 0.277 144 G C -0.257 174.613 174.900 -0.049 0.000 1.190 144 G CA 0.228 45.295 45.100 -0.056 0.000 0.971 144 G HN 0.748 nan 8.290 nan 0.000 0.559 145 D N 1.991 122.361 120.400 -0.051 0.000 2.336 145 D HA 0.448 5.073 4.640 -0.025 0.000 0.228 145 D C 1.251 177.521 176.300 -0.050 0.000 1.120 145 D CA 0.821 54.794 54.000 -0.045 0.000 0.839 145 D CB -0.132 40.644 40.800 -0.040 0.000 0.932 145 D HN 0.858 nan 8.370 nan 0.000 0.509 146 A N 1.161 123.945 122.820 -0.060 0.000 2.450 146 A HA 0.448 4.753 4.320 -0.025 0.000 0.255 146 A C 0.802 178.346 177.584 -0.068 0.000 1.096 146 A CA 0.011 52.003 52.037 -0.075 0.000 0.778 146 A CB 0.145 19.093 19.000 -0.087 0.000 1.031 146 A HN 0.167 nan 8.150 nan 0.000 0.494 147 T N -0.613 113.895 114.554 -0.077 0.000 2.883 147 T HA 0.804 5.139 4.350 -0.025 0.000 0.301 147 T C -0.303 174.347 174.700 -0.083 0.000 1.158 147 T CA -0.053 62.011 62.100 -0.061 0.000 1.007 147 T CB 1.592 70.438 68.868 -0.037 0.000 1.186 147 T HN 1.188 nan 8.240 nan 0.000 0.499 148 T N -2.184 112.339 114.554 -0.052 0.000 2.930 148 T HA 0.794 5.129 4.350 -0.025 0.000 0.290 148 T C 1.049 175.763 174.700 0.024 0.000 1.052 148 T CA -0.093 61.986 62.100 -0.035 0.000 1.017 148 T CB 1.234 70.107 68.868 0.009 0.000 1.137 148 T HN 2.059 nan 8.240 nan 0.000 0.511 149 G N 0.770 109.612 108.800 0.069 0.000 2.376 149 G HA2 -0.216 3.729 3.960 -0.025 0.000 0.208 149 G HA3 -0.216 3.729 3.960 -0.025 0.000 0.208 149 G C 0.351 175.290 174.900 0.065 0.000 1.032 149 G CA -0.111 45.034 45.100 0.074 0.000 0.641 149 G HN 1.157 nan 8.290 nan 0.000 0.503 150 T N 2.121 116.702 114.554 0.045 0.000 2.891 150 T HA 0.416 4.751 4.350 -0.025 0.000 0.258 150 T C 0.522 175.258 174.700 0.061 0.000 0.942 150 T CA 1.132 63.257 62.100 0.042 0.000 1.200 150 T CB 0.166 69.050 68.868 0.026 0.000 0.922 150 T HN 0.534 nan 8.240 nan 0.000 0.585 151 D N 1.745 122.184 120.400 0.066 0.000 3.068 151 D HA -0.146 4.479 4.640 -0.025 0.000 0.218 151 D C 1.216 177.581 176.300 0.108 0.000 1.145 151 D CA 1.750 55.797 54.000 0.077 0.000 0.896 151 D CB -1.318 39.525 40.800 0.072 0.000 1.105 151 D HN 1.054 nan 8.370 nan 0.000 0.423 152 G N -1.160 107.715 108.800 0.126 0.000 2.153 152 G HA2 -0.347 3.598 3.960 -0.025 0.000 0.252 152 G HA3 -0.347 3.598 3.960 -0.025 0.000 0.252 152 G C 0.223 175.304 174.900 0.300 0.000 0.994 152 G CA 0.388 45.600 45.100 0.187 0.000 0.698 152 G HN 0.462 nan 8.290 nan 0.000 0.521 153 N N -0.863 117.967 118.700 0.217 0.000 2.518 153 N HA 0.712 5.438 4.740 -0.025 0.000 0.284 153 N C -0.554 174.922 175.510 -0.058 0.000 1.230 153 N CA -0.733 52.429 53.050 0.186 0.000 0.941 153 N CB 1.525 40.076 38.487 0.106 0.000 1.219 153 N HN 0.283 nan 8.380 nan 0.000 0.560 154 L N 0.963 121.975 121.223 -0.351 0.000 2.298 154 L HA 0.370 4.695 4.340 -0.025 0.000 0.284 154 L C -0.661 176.059 176.870 -0.250 0.000 1.013 154 L CA -0.272 54.248 54.840 -0.533 0.000 0.824 154 L CB 0.703 42.104 42.059 -1.096 0.000 1.221 154 L HN 0.298 nan 8.230 nan 0.000 0.418 155 E N 6.104 126.208 120.200 -0.161 0.000 2.055 155 E HA 0.191 4.526 4.350 -0.025 0.000 0.274 155 E C 0.761 177.300 176.600 -0.103 0.000 0.949 155 E CA -0.188 56.158 56.400 -0.090 0.000 0.775 155 E CB 1.642 31.313 29.700 -0.048 0.000 1.097 155 E HN 0.765 nan 8.360 nan 0.000 0.404 156 L N 1.485 122.647 121.223 -0.101 0.000 2.093 156 L HA -0.095 4.230 4.340 -0.025 0.000 0.208 156 L C 1.391 178.218 176.870 -0.072 0.000 1.085 156 L CA 1.186 55.964 54.840 -0.104 0.000 0.755 156 L CB -0.208 41.783 42.059 -0.113 0.000 0.904 156 L HN 0.419 nan 8.230 nan 0.000 0.435 157 T N -2.986 111.540 114.554 -0.047 0.000 2.942 157 T HA 0.388 4.723 4.350 -0.025 0.000 0.289 157 T C -0.190 174.496 174.700 -0.024 0.000 1.044 157 T CA -0.920 61.159 62.100 -0.034 0.000 1.023 157 T CB 2.109 70.963 68.868 -0.022 0.000 1.123 157 T HN -0.012 nan 8.240 nan 0.000 0.512 158 R N 0.946 121.433 120.500 -0.022 0.000 2.449 158 R HA 0.446 4.771 4.340 -0.025 0.000 0.296 158 R C -0.295 176.003 176.300 -0.004 0.000 1.047 158 R CA -0.323 55.768 56.100 -0.015 0.000 1.018 158 R CB -0.243 30.047 30.300 -0.017 0.000 0.962 158 R HN 0.693 nan 8.270 nan 0.000 0.428 159 V N 2.101 122.014 119.914 -0.001 0.000 2.656 159 V HA 0.555 4.660 4.120 -0.025 0.000 0.307 159 V C 0.066 176.164 176.094 0.006 0.000 1.051 159 V CA -0.753 61.552 62.300 0.008 0.000 0.893 159 V CB 1.689 33.521 31.823 0.014 0.000 0.999 159 V HN 0.940 nan 8.190 nan 0.000 0.426 160 S N 3.102 118.807 115.700 0.009 0.000 2.606 160 S HA 0.178 4.634 4.470 -0.025 0.000 0.257 160 S C 1.483 176.089 174.600 0.010 0.000 1.327 160 S CA 0.205 58.409 58.200 0.007 0.000 0.984 160 S CB 0.893 64.098 63.200 0.008 0.000 0.941 160 S HN 1.811 nan 8.310 nan 0.000 0.576 161 S N 1.159 116.864 115.700 0.009 0.000 2.399 161 S HA -0.221 4.234 4.470 -0.025 0.000 0.231 161 S C 1.273 175.881 174.600 0.013 0.000 1.022 161 S CA 1.203 59.410 58.200 0.011 0.000 0.983 161 S CB -1.184 62.021 63.200 0.009 0.000 0.803 161 S HN 0.960 nan 8.310 nan 0.000 0.480 162 N N 1.142 119.850 118.700 0.013 0.000 2.461 162 N HA 0.309 5.034 4.740 -0.025 0.000 0.188 162 N C 1.150 176.671 175.510 0.018 0.000 1.134 162 N CA 0.616 53.675 53.050 0.015 0.000 0.878 162 N CB -0.351 38.144 38.487 0.013 0.000 0.972 162 N HN 0.556 nan 8.380 nan 0.000 0.456 163 G N -1.430 107.381 108.800 0.019 0.000 2.175 163 G HA2 -0.275 3.670 3.960 -0.025 0.000 0.244 163 G HA3 -0.275 3.670 3.960 -0.025 0.000 0.244 163 G C -0.247 174.667 174.900 0.024 0.000 0.982 163 G CA 0.175 45.288 45.100 0.023 0.000 0.641 163 G HN 0.396 nan 8.290 nan 0.000 0.527 164 S N 3.309 119.022 115.700 0.021 0.000 2.499 164 S HA 0.517 4.973 4.470 -0.025 0.000 0.275 164 S C -1.609 173.004 174.600 0.023 0.000 1.257 164 S CA -0.624 57.590 58.200 0.023 0.000 1.050 164 S CB 1.763 64.975 63.200 0.020 0.000 0.937 164 S HN 0.411 nan 8.310 nan 0.000 0.490 165 P HA 0.101 nan 4.420 nan 0.000 0.271 165 P C -0.963 176.349 177.300 0.021 0.000 1.218 165 P CA -0.410 62.707 63.100 0.028 0.000 0.780 165 P CB 0.568 32.292 31.700 0.040 0.000 0.901 166 Q N 0.854 120.661 119.800 0.011 0.000 2.301 166 Q HA 0.549 4.874 4.340 -0.025 0.000 0.267 166 Q C 0.591 176.588 176.000 -0.004 0.000 1.035 166 Q CA -0.738 55.067 55.803 0.002 0.000 0.856 166 Q CB 1.893 30.627 28.738 -0.006 0.000 1.337 166 Q HN 0.521 nan 8.270 nan 0.000 0.450 167 G N -0.202 108.589 108.800 -0.015 0.000 2.557 167 G HA2 0.301 4.246 3.960 -0.025 0.000 0.292 167 G HA3 0.301 4.246 3.960 -0.025 0.000 0.292 167 G C -0.185 174.690 174.900 -0.043 0.000 1.237 167 G CA -0.447 44.633 45.100 -0.034 0.000 0.978 167 G HN 0.628 nan 8.290 nan 0.000 0.498 168 S N -1.759 113.907 115.700 -0.057 0.000 3.581 168 S HA -0.174 4.281 4.470 -0.025 0.000 0.354 168 S C 0.428 175.001 174.600 -0.045 0.000 1.059 168 S CA 1.027 59.194 58.200 -0.055 0.000 1.060 168 S CB -1.471 61.695 63.200 -0.056 0.000 0.908 168 S HN 1.007 nan 8.310 nan 0.000 0.475 169 S N -0.392 115.284 115.700 -0.040 0.000 2.568 169 S HA 0.846 5.301 4.470 -0.025 0.000 0.302 169 S C -0.603 173.971 174.600 -0.044 0.000 1.082 169 S CA -0.169 58.008 58.200 -0.038 0.000 1.009 169 S CB 2.072 65.254 63.200 -0.030 0.000 1.069 169 S HN 0.848 nan 8.310 nan 0.000 0.500 170 V N 2.684 122.567 119.914 -0.052 0.000 2.891 170 V HA 0.903 5.008 4.120 -0.025 0.000 0.304 170 V C -0.354 175.698 176.094 -0.071 0.000 1.171 170 V CA 0.416 62.676 62.300 -0.065 0.000 0.943 170 V CB 1.553 33.331 31.823 -0.075 0.000 1.037 170 V HN 1.164 nan 8.190 nan 0.000 0.427 171 G N 5.130 113.881 108.800 -0.081 0.000 2.698 171 G HA2 0.799 4.744 3.960 -0.025 0.000 0.293 171 G HA3 0.799 4.744 3.960 -0.025 0.000 0.293 171 G C -1.732 173.114 174.900 -0.090 0.000 1.437 171 G CA -0.863 44.189 45.100 -0.081 0.000 0.852 171 G HN 0.831 nan 8.290 nan 0.000 0.499 172 R N -0.898 119.558 120.500 -0.074 0.000 2.799 172 R HA 0.826 5.151 4.340 -0.025 0.000 0.270 172 R C -1.094 175.184 176.300 -0.036 0.000 1.010 172 R CA -0.838 55.238 56.100 -0.039 0.000 0.916 172 R CB 2.628 32.933 30.300 0.008 0.000 1.228 172 R HN 0.926 nan 8.270 nan 0.000 0.469 173 A N 1.946 124.749 122.820 -0.029 0.000 2.414 173 A HA 0.597 4.902 4.320 -0.025 0.000 0.286 173 A C -1.563 176.045 177.584 0.040 0.000 1.073 173 A CA -0.546 51.479 52.037 -0.020 0.000 0.727 173 A CB 0.692 19.645 19.000 -0.079 0.000 1.215 173 A HN 0.368 nan 8.150 nan 0.000 0.430 174 L N 1.877 123.145 121.223 0.073 0.000 2.334 174 L HA 0.622 4.947 4.340 -0.025 0.000 0.273 174 L C -0.136 176.823 176.870 0.148 0.000 1.013 174 L CA -0.482 54.407 54.840 0.082 0.000 0.816 174 L CB 1.255 43.308 42.059 -0.010 0.000 1.278 174 L HN 0.678 nan 8.230 nan 0.000 0.431 175 F N 0.690 120.643 119.950 0.003 0.000 2.484 175 F HA 0.079 4.592 4.527 -0.023 0.000 0.360 175 F C 1.089 176.851 175.800 -0.063 0.000 1.101 175 F CA 0.004 57.911 58.000 -0.155 0.000 1.251 175 F CB 0.491 39.216 39.000 -0.458 0.000 1.132 175 F HN 0.470 nan 8.300 nan 0.000 0.570 176 Y N 4.162 123.943 120.300 -0.866 0.000 2.114 176 Y HA -0.053 4.482 4.550 -0.025 0.000 0.282 176 Y C 1.253 176.887 175.900 -0.443 0.000 1.165 176 Y CA 1.626 59.369 58.100 -0.596 0.000 1.148 176 Y CB -0.472 37.632 38.460 -0.593 0.000 0.972 176 Y HN 0.580 nan 8.280 nan 0.000 0.504 177 A N 0.787 123.377 122.820 -0.384 0.000 2.363 177 A HA 0.395 4.700 4.320 -0.025 0.000 0.270 177 A C -2.455 175.228 177.584 0.165 0.000 1.121 177 A CA -1.467 50.575 52.037 0.009 0.000 0.800 177 A CB -0.213 18.890 19.000 0.172 0.000 1.052 177 A HN 0.138 nan 8.150 nan 0.000 0.493 178 P HA 0.280 nan 4.420 nan 0.000 0.271 178 P C -0.791 176.771 177.300 0.436 0.000 1.218 178 P CA -0.051 63.194 63.100 0.242 0.000 0.780 178 P CB 0.826 32.628 31.700 0.171 0.000 0.901 179 V N 2.678 122.815 119.914 0.371 0.000 2.435 179 V HA 0.177 4.282 4.120 -0.025 0.000 0.290 179 V C 0.235 176.370 176.094 0.068 0.000 1.030 179 V CA -0.445 62.029 62.300 0.289 0.000 0.881 179 V CB 1.065 33.022 31.823 0.224 0.000 0.983 179 V HN 0.575 nan 8.190 nan 0.000 0.445 180 H N 3.766 122.601 119.070 -0.390 0.000 3.014 180 H HA 0.219 4.761 4.556 -0.023 0.000 0.266 180 H C 1.010 176.085 175.328 -0.423 0.000 1.455 180 H CA -0.539 54.899 56.048 -1.017 0.000 1.402 180 H CB 0.688 29.733 29.762 -1.194 0.000 1.626 180 H HN 0.670 nan 8.280 nan 0.000 0.520 181 I N 5.371 125.872 120.570 -0.115 0.000 2.493 181 I HA -0.115 4.040 4.170 -0.025 0.000 0.254 181 I C 0.107 176.332 176.117 0.180 0.000 1.160 181 I CA 0.779 62.131 61.300 0.086 0.000 1.445 181 I CB -0.020 38.075 38.000 0.160 0.000 1.086 181 I HN 0.569 nan 8.210 nan 0.000 0.433 182 W N 0.551 121.806 121.300 -0.075 0.000 3.153 182 W HA 0.526 5.171 4.660 -0.025 0.000 0.316 182 W C -1.467 174.934 176.519 -0.196 0.000 1.255 182 W CA -0.849 56.442 57.345 -0.090 0.000 1.192 182 W CB 0.211 29.692 29.460 0.035 0.000 1.400 182 W HN 0.121 nan 8.180 nan 0.000 0.568 183 E N -0.327 119.992 120.200 0.197 0.000 2.390 183 E HA 0.419 4.754 4.350 -0.025 0.000 0.280 183 E C 0.087 176.880 176.600 0.322 0.000 0.992 183 E CA -0.473 55.978 56.400 0.085 0.000 0.790 183 E CB 1.887 31.433 29.700 -0.257 0.000 1.248 183 E HN 0.266 nan 8.360 nan 0.000 0.447 184 S N 1.383 117.273 115.700 0.316 0.000 2.382 184 S HA -0.220 4.235 4.470 -0.025 0.000 0.228 184 S C 1.758 176.437 174.600 0.132 0.000 1.027 184 S CA 1.495 59.842 58.200 0.245 0.000 0.991 184 S CB -0.679 62.657 63.200 0.225 0.000 0.823 184 S HN 0.642 nan 8.310 nan 0.000 0.469 185 S N 1.699 117.456 115.700 0.094 0.000 2.607 185 S HA 0.493 4.948 4.470 -0.025 0.000 0.224 185 S C 0.694 175.319 174.600 0.042 0.000 0.969 185 S CA -0.018 58.217 58.200 0.059 0.000 0.927 185 S CB -0.524 62.706 63.200 0.049 0.000 0.772 185 S HN 0.666 nan 8.310 nan 0.000 0.533 186 A N 1.153 124.002 122.820 0.048 0.000 2.450 186 A HA 0.557 4.862 4.320 -0.025 0.000 0.255 186 A C 1.146 178.748 177.584 0.029 0.000 1.096 186 A CA -0.538 51.517 52.037 0.031 0.000 0.778 186 A CB 0.395 19.415 19.000 0.034 0.000 1.031 186 A HN 0.215 nan 8.150 nan 0.000 0.494 187 V N 2.789 122.711 119.914 0.014 0.000 2.446 187 V HA -0.009 4.096 4.120 -0.025 0.000 0.244 187 V C 0.506 176.598 176.094 -0.003 0.000 1.039 187 V CA 1.295 63.598 62.300 0.004 0.000 1.045 187 V CB -0.098 31.723 31.823 -0.002 0.000 0.681 187 V HN 0.595 nan 8.190 nan 0.000 0.459 188 V N -0.008 119.905 119.914 -0.002 0.000 2.623 188 V HA 0.843 4.948 4.120 -0.025 0.000 0.304 188 V C -0.446 175.651 176.094 0.006 0.000 1.054 188 V CA -0.363 61.930 62.300 -0.013 0.000 0.882 188 V CB 1.398 33.204 31.823 -0.028 0.000 1.002 188 V HN 0.285 nan 8.190 nan 0.000 0.424 189 A N 3.745 126.580 122.820 0.024 0.000 2.401 189 A HA 1.061 5.366 4.320 -0.025 0.000 0.310 189 A C -0.284 177.348 177.584 0.081 0.000 1.075 189 A CA -0.170 51.914 52.037 0.080 0.000 0.746 189 A CB 2.026 21.123 19.000 0.161 0.000 1.277 189 A HN 1.498 nan 8.150 nan 0.000 0.425 190 S N -0.208 115.565 115.700 0.123 0.000 2.597 190 S HA 0.789 5.244 4.470 -0.025 0.000 0.274 190 S C -0.931 173.771 174.600 0.169 0.000 1.132 190 S CA -0.589 57.663 58.200 0.088 0.000 0.835 190 S CB 0.664 63.828 63.200 -0.059 0.000 1.092 190 S HN 1.991 nan 8.310 nan 0.000 0.457 191 F N -0.866 119.130 119.950 0.077 0.000 2.645 191 F HA 0.922 5.437 4.527 -0.020 0.000 0.310 191 F C -0.946 174.798 175.800 -0.094 0.000 1.102 191 F CA -0.743 57.201 58.000 -0.094 0.000 0.952 191 F CB 1.586 40.592 39.000 0.011 0.000 1.326 191 F HN 0.955 nan 8.300 nan 0.000 0.456 192 E N 1.618 121.821 120.200 0.005 0.000 2.304 192 E HA 0.727 5.062 4.350 -0.025 0.000 0.277 192 E C -2.062 174.542 176.600 0.006 0.000 0.898 192 E CA -0.990 55.407 56.400 -0.006 0.000 0.764 192 E CB 2.158 31.808 29.700 -0.083 0.000 1.216 192 E HN 1.200 nan 8.360 nan 0.000 0.419 193 A N 2.706 125.584 122.820 0.096 0.000 2.435 193 A HA 0.831 5.136 4.320 -0.025 0.000 0.304 193 A C -0.997 176.650 177.584 0.105 0.000 1.064 193 A CA -0.517 51.596 52.037 0.125 0.000 0.727 193 A CB 2.295 21.241 19.000 -0.091 0.000 1.284 193 A HN 0.471 nan 8.150 nan 0.000 0.415 194 T N 1.552 116.243 114.554 0.229 0.000 2.993 194 T HA 0.688 5.023 4.350 -0.025 0.000 0.312 194 T C -1.222 173.696 174.700 0.363 0.000 1.115 194 T CA -0.192 61.960 62.100 0.087 0.000 1.027 194 T CB 0.872 69.744 68.868 0.006 0.000 1.116 194 T HN 1.163 nan 8.240 nan 0.000 0.464 195 F N -0.616 119.385 119.950 0.085 0.000 2.641 195 F HA 0.787 5.300 4.527 -0.025 0.000 0.308 195 F C -0.400 175.495 175.800 0.159 0.000 1.105 195 F CA -1.130 56.989 58.000 0.198 0.000 0.964 195 F CB 1.043 40.144 39.000 0.169 0.000 1.294 195 F HN 0.526 nan 8.300 nan 0.000 0.442 196 T N 0.708 115.464 114.554 0.338 0.000 2.823 196 T HA 0.825 5.160 4.350 -0.025 0.000 0.279 196 T C -0.963 173.924 174.700 0.313 0.000 0.998 196 T CA -0.539 61.637 62.100 0.126 0.000 0.994 196 T CB 1.532 70.422 68.868 0.037 0.000 0.960 196 T HN 0.885 nan 8.240 nan 0.000 0.448 197 F N 1.120 121.171 119.950 0.168 0.000 2.620 197 F HA 0.817 5.329 4.527 -0.026 0.000 0.320 197 F C -1.454 174.455 175.800 0.182 0.000 1.069 197 F CA -2.021 56.103 58.000 0.206 0.000 0.953 197 F CB 1.628 40.786 39.000 0.264 0.000 1.322 197 F HN 0.585 nan 8.300 nan 0.000 0.479 198 L N 3.817 125.233 121.223 0.321 0.000 2.471 198 L HA 0.539 4.864 4.340 -0.025 0.000 0.263 198 L C -1.697 175.350 176.870 0.295 0.000 0.985 198 L CA -0.356 54.622 54.840 0.230 0.000 0.868 198 L CB 1.190 43.335 42.059 0.143 0.000 1.203 198 L HN 0.784 nan 8.230 nan 0.000 0.429 199 I N 5.320 126.110 120.570 0.367 0.000 2.307 199 I HA 0.334 4.489 4.170 -0.025 0.000 0.289 199 I C -0.021 176.206 176.117 0.184 0.000 1.021 199 I CA -0.206 61.271 61.300 0.296 0.000 1.224 199 I CB 1.375 39.603 38.000 0.379 0.000 1.376 199 I HN 0.455 nan 8.210 nan 0.000 0.470 200 K N 4.950 125.428 120.400 0.129 0.000 2.324 200 K HA 0.673 4.978 4.320 -0.025 0.000 0.253 200 K C -1.204 175.437 176.600 0.068 0.000 0.932 200 K CA -0.372 55.963 56.287 0.081 0.000 0.799 200 K CB 2.052 34.594 32.500 0.069 0.000 1.154 200 K HN 0.524 nan 8.250 nan 0.000 0.425 201 S N 3.277 119.005 115.700 0.046 0.000 2.533 201 S HA 0.438 4.893 4.470 -0.025 0.000 0.271 201 S C -2.340 172.275 174.600 0.024 0.000 1.143 201 S CA -1.140 57.087 58.200 0.044 0.000 0.891 201 S CB 1.560 64.793 63.200 0.054 0.000 1.105 201 S HN 0.617 nan 8.310 nan 0.000 0.468 202 P HA 0.194 nan 4.420 nan 0.000 0.240 202 P C -0.401 176.907 177.300 0.012 0.000 1.190 202 P CA 0.193 63.304 63.100 0.020 0.000 0.781 202 P CB -0.043 31.675 31.700 0.030 0.000 0.931 203 D N 0.369 120.780 120.400 0.019 0.000 2.357 203 D HA 0.048 4.673 4.640 -0.025 0.000 0.242 203 D C 1.486 177.746 176.300 -0.068 0.000 1.153 203 D CA 0.167 54.161 54.000 -0.010 0.000 0.918 203 D CB 0.969 41.775 40.800 0.010 0.000 1.181 203 D HN 0.051 nan 8.370 nan 0.000 0.435 204 S N -0.081 115.553 115.700 -0.110 0.000 2.461 204 S HA -0.080 4.375 4.470 -0.025 0.000 0.228 204 S C 0.700 175.112 174.600 -0.314 0.000 1.005 204 S CA 0.592 58.693 58.200 -0.165 0.000 0.942 204 S CB 0.082 63.215 63.200 -0.112 0.000 0.776 204 S HN 0.456 nan 8.310 nan 0.000 0.514 205 H N 1.980 120.948 119.070 -0.171 0.000 2.716 205 H HA 0.433 4.974 4.556 -0.025 0.000 0.260 205 H C -3.057 172.269 175.328 -0.004 0.000 1.280 205 H CA -1.927 54.068 56.048 -0.089 0.000 1.506 205 H CB 1.167 30.876 29.762 -0.089 0.000 1.514 205 H HN 0.218 nan 8.280 nan 0.000 0.502 206 P HA 0.225 nan 4.420 nan 0.000 0.269 206 P C -0.665 176.783 177.300 0.248 0.000 1.215 206 P CA -0.047 63.138 63.100 0.140 0.000 0.780 206 P CB 1.120 32.872 31.700 0.087 0.000 0.898 207 A N 1.608 124.549 122.820 0.203 0.000 2.594 207 A HA 0.490 4.795 4.320 -0.025 0.000 0.291 207 A C -0.291 177.361 177.584 0.113 0.000 1.105 207 A CA -0.324 51.822 52.037 0.183 0.000 0.694 207 A CB 1.008 20.039 19.000 0.052 0.000 1.291 207 A HN 0.421 nan 8.150 nan 0.000 0.410 208 D N -0.717 119.737 120.400 0.091 0.000 2.422 208 D HA 0.441 5.066 4.640 -0.025 0.000 0.218 208 D C 0.711 177.093 176.300 0.137 0.000 1.047 208 D CA 1.558 55.632 54.000 0.123 0.000 0.885 208 D CB 0.833 41.675 40.800 0.070 0.000 1.035 208 D HN 1.173 nan 8.370 nan 0.000 0.502 209 G N -0.374 108.488 108.800 0.103 0.000 2.368 209 G HA2 0.238 4.183 3.960 -0.025 0.000 0.302 209 G HA3 0.238 4.183 3.960 -0.025 0.000 0.302 209 G C -1.750 173.168 174.900 0.031 0.000 1.329 209 G CA -0.967 44.190 45.100 0.095 0.000 0.935 209 G HN 0.011 nan 8.290 nan 0.000 0.590 210 I N 0.168 120.731 120.570 -0.011 0.000 2.785 210 I HA 0.792 4.947 4.170 -0.025 0.000 0.302 210 I C 0.266 176.346 176.117 -0.061 0.000 1.069 210 I CA -1.028 60.231 61.300 -0.069 0.000 1.045 210 I CB 2.257 40.187 38.000 -0.118 0.000 1.236 210 I HN 1.118 nan 8.210 nan 0.000 0.429 211 A N 3.816 126.595 122.820 -0.068 0.000 2.517 211 A HA 0.632 4.937 4.320 -0.025 0.000 0.297 211 A C -1.576 176.026 177.584 0.030 0.000 1.050 211 A CA -0.388 51.659 52.037 0.017 0.000 0.694 211 A CB 1.319 20.335 19.000 0.026 0.000 1.277 211 A HN 0.554 nan 8.150 nan 0.000 0.400 212 F N 3.601 123.544 119.950 -0.012 0.000 2.410 212 F HA 0.756 5.268 4.527 -0.024 0.000 0.349 212 F C -0.772 175.094 175.800 0.110 0.000 1.117 212 F CA -1.164 56.800 58.000 -0.060 0.000 1.104 212 F CB 0.600 39.663 39.000 0.104 0.000 1.122 212 F HN 0.586 nan 8.300 nan 0.000 0.483 213 F N 5.351 124.774 119.950 -0.878 0.000 2.613 213 F HA 0.821 5.333 4.527 -0.025 0.000 0.314 213 F C -1.913 173.452 175.800 -0.725 0.000 1.075 213 F CA -1.777 55.841 58.000 -0.637 0.000 0.945 213 F CB 1.135 39.911 39.000 -0.374 0.000 1.310 213 F HN 0.272 nan 8.300 nan 0.000 0.467 214 I N 2.464 122.837 120.570 -0.327 0.000 2.498 214 I HA 0.649 4.804 4.170 -0.025 0.000 0.290 214 I C -0.655 175.463 176.117 0.002 0.000 1.032 214 I CA -0.485 60.642 61.300 -0.288 0.000 1.073 214 I CB 2.175 40.051 38.000 -0.207 0.000 1.251 214 I HN 0.934 nan 8.210 nan 0.000 0.426 215 S N 3.825 119.537 115.700 0.020 0.000 2.705 215 S HA 0.493 4.948 4.470 -0.025 0.000 0.280 215 S C -1.083 173.554 174.600 0.061 0.000 1.174 215 S CA -1.153 57.104 58.200 0.094 0.000 0.823 215 S CB 1.424 64.738 63.200 0.190 0.000 1.162 215 S HN 0.633 nan 8.310 nan 0.000 0.487 216 N N 0.460 119.196 118.700 0.060 0.000 2.479 216 N HA 0.125 4.850 4.740 -0.025 0.000 0.257 216 N C 1.247 176.776 175.510 0.032 0.000 1.232 216 N CA -0.404 52.678 53.050 0.053 0.000 0.920 216 N CB 0.208 38.721 38.487 0.044 0.000 1.105 216 N HN 0.708 nan 8.380 nan 0.000 0.444 217 I N 0.084 120.670 120.570 0.026 0.000 2.143 217 I HA -0.343 3.812 4.170 -0.025 0.000 0.245 217 I C 1.223 177.317 176.117 -0.038 0.000 1.068 217 I CA 1.885 63.180 61.300 -0.008 0.000 1.326 217 I CB -0.425 37.561 38.000 -0.024 0.000 1.028 217 I HN 0.638 nan 8.210 nan 0.000 0.412 218 D N 0.368 120.747 120.400 -0.035 0.000 2.434 218 D HA 0.009 4.634 4.640 -0.025 0.000 0.232 218 D C 0.592 176.870 176.300 -0.037 0.000 1.166 218 D CA -0.041 53.931 54.000 -0.048 0.000 0.830 218 D CB -0.161 40.610 40.800 -0.048 0.000 0.960 218 D HN 0.043 nan 8.370 nan 0.000 0.497 219 S N 0.315 116.004 115.700 -0.018 0.000 2.560 219 S HA 0.328 4.783 4.470 -0.025 0.000 0.284 219 S C 0.059 174.634 174.600 -0.042 0.000 1.327 219 S CA -0.290 57.897 58.200 -0.022 0.000 1.055 219 S CB 0.276 63.492 63.200 0.026 0.000 0.868 219 S HN 0.456 nan 8.310 nan 0.000 0.506 220 S N 3.958 119.612 115.700 -0.075 0.000 2.588 220 S HA 0.528 4.983 4.470 -0.025 0.000 0.275 220 S C -0.537 173.988 174.600 -0.124 0.000 1.130 220 S CA -1.046 57.103 58.200 -0.085 0.000 0.855 220 S CB 0.571 63.730 63.200 -0.068 0.000 1.116 220 S HN 0.696 nan 8.310 nan 0.000 0.472 221 I N 2.198 122.693 120.570 -0.126 0.000 2.752 221 I HA 0.134 4.289 4.170 -0.025 0.000 0.286 221 I C -2.168 173.877 176.117 -0.119 0.000 1.180 221 I CA -1.105 60.105 61.300 -0.149 0.000 1.404 221 I CB -0.357 37.568 38.000 -0.124 0.000 1.389 221 I HN 0.418 nan 8.210 nan 0.000 0.549 222 P HA 0.078 nan 4.420 nan 0.000 0.271 222 P C -0.497 176.762 177.300 -0.069 0.000 1.216 222 P CA -0.169 62.878 63.100 -0.088 0.000 0.776 222 P CB 0.543 32.191 31.700 -0.087 0.000 0.881 223 S N 1.697 117.367 115.700 -0.050 0.000 2.549 223 S HA 0.324 4.779 4.470 -0.025 0.000 0.286 223 S C 1.308 175.885 174.600 -0.037 0.000 1.314 223 S CA 0.801 58.975 58.200 -0.043 0.000 1.062 223 S CB -0.415 62.765 63.200 -0.034 0.000 0.865 223 S HN 0.921 nan 8.310 nan 0.000 0.498 224 G N 2.375 111.152 108.800 -0.039 0.000 2.323 224 G HA2 -0.274 3.671 3.960 -0.025 0.000 0.292 224 G HA3 -0.274 3.671 3.960 -0.025 0.000 0.292 224 G C 0.365 175.245 174.900 -0.032 0.000 1.040 224 G CA 0.316 45.395 45.100 -0.035 0.000 0.942 224 G HN 1.088 nan 8.290 nan 0.000 0.506 225 S N -0.871 114.802 115.700 -0.044 0.000 2.552 225 S HA 0.467 4.923 4.470 -0.025 0.000 0.246 225 S C 1.007 175.580 174.600 -0.045 0.000 1.019 225 S CA 0.546 58.722 58.200 -0.041 0.000 1.045 225 S CB 0.226 63.386 63.200 -0.068 0.000 0.784 225 S HN 1.178 nan 8.310 nan 0.000 0.453 226 T N -1.588 112.940 114.554 -0.043 0.000 2.770 226 T HA 0.680 5.015 4.350 -0.025 0.000 0.281 226 T C 1.329 176.007 174.700 -0.036 0.000 0.981 226 T CA -0.031 62.042 62.100 -0.046 0.000 0.955 226 T CB 0.161 68.999 68.868 -0.050 0.000 1.060 226 T HN 1.100 nan 8.240 nan 0.000 0.531 227 G N 1.957 110.732 108.800 -0.041 0.000 2.591 227 G HA2 -0.423 3.522 3.960 -0.025 0.000 0.298 227 G HA3 -0.423 3.522 3.960 -0.025 0.000 0.298 227 G C 0.899 175.799 174.900 -0.000 0.000 1.195 227 G CA 1.078 46.153 45.100 -0.042 0.000 0.989 227 G HN 1.226 nan 8.290 nan 0.000 0.551 228 R N 0.605 121.114 120.500 0.016 0.000 2.200 228 R HA 0.155 4.480 4.340 -0.025 0.000 0.234 228 R C 2.404 178.753 176.300 0.082 0.000 1.127 228 R CA 2.038 58.180 56.100 0.069 0.000 0.989 228 R CB -0.468 29.880 30.300 0.080 0.000 0.869 228 R HN 0.485 nan 8.270 nan 0.000 0.459 229 L N 1.221 122.483 121.223 0.066 0.000 2.599 229 L HA 0.182 4.507 4.340 -0.025 0.000 0.230 229 L C 0.513 177.442 176.870 0.099 0.000 1.141 229 L CA 0.045 54.954 54.840 0.115 0.000 0.877 229 L CB -0.296 41.817 42.059 0.090 0.000 1.009 229 L HN 0.241 nan 8.230 nan 0.000 0.447 230 L N 0.358 121.605 121.223 0.040 0.000 4.111 230 L HA -0.328 3.997 4.340 -0.025 0.000 0.428 230 L C 1.266 178.060 176.870 -0.128 0.000 1.149 230 L CA 0.441 55.270 54.840 -0.018 0.000 0.981 230 L CB -2.461 39.613 42.059 0.026 0.000 1.914 230 L HN 0.557 nan 8.230 nan 0.000 1.016 231 G N -1.259 107.458 108.800 -0.140 0.000 2.168 231 G HA2 -0.338 3.607 3.960 -0.025 0.000 0.263 231 G HA3 -0.338 3.607 3.960 -0.025 0.000 0.263 231 G C 0.660 175.330 174.900 -0.384 0.000 0.977 231 G CA 0.655 45.622 45.100 -0.220 0.000 0.659 231 G HN 0.442 nan 8.290 nan 0.000 0.533 232 L N -2.082 118.853 121.223 -0.480 0.000 2.467 232 L HA 0.469 4.794 4.340 -0.025 0.000 0.213 232 L C 0.824 177.138 176.870 -0.927 0.000 1.053 232 L CA 0.136 54.439 54.840 -0.895 0.000 0.847 232 L CB 0.105 41.388 42.059 -1.294 0.000 1.075 232 L HN 0.128 nan 8.230 nan 0.000 0.479 233 F N 0.138 120.007 119.950 -0.134 0.000 2.492 233 F HA 0.394 4.905 4.527 -0.026 0.000 0.327 233 F C -1.567 174.188 175.800 -0.075 0.000 1.079 233 F CA -2.210 55.735 58.000 -0.092 0.000 0.967 233 F CB 0.414 39.374 39.000 -0.066 0.000 1.169 233 F HN -0.285 nan 8.300 nan 0.000 0.472 234 P HA 0.018 nan 4.420 nan 0.000 0.230 234 P C -0.735 176.596 177.300 0.051 0.000 1.168 234 P CA 0.945 64.073 63.100 0.047 0.000 0.793 234 P CB 0.292 32.008 31.700 0.028 0.000 0.851 235 D N -1.757 118.688 120.400 0.075 0.000 2.664 235 D HA 0.438 5.063 4.640 -0.025 0.000 0.292 235 D C -0.626 175.683 176.300 0.015 0.000 1.214 235 D CA -1.074 52.947 54.000 0.034 0.000 0.932 235 D CB 0.126 40.935 40.800 0.015 0.000 1.420 235 D HN -0.156 nan 8.370 nan 0.000 0.471 236 A N 0.013 122.824 122.820 -0.015 0.000 2.684 236 A HA 0.288 4.593 4.320 -0.025 0.000 0.288 236 A C -0.104 177.435 177.584 -0.076 0.000 1.337 236 A CA -0.515 51.492 52.037 -0.051 0.000 0.946 236 A CB -1.408 17.575 19.000 -0.029 0.000 1.093 236 A HN 0.467 nan 8.150 nan 0.000 0.543 237 N N 0.000 118.655 118.700 -0.075 0.000 1.763 237 N HA 0.000 4.725 4.740 -0.025 0.000 0.220 237 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 237 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667