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 2c38_1_O DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPLAYETFEP DATA SEQUENCE GPPDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 S N 2.725 118.419 115.700 -0.009 0.000 2.508 2 S HA 0.914 5.384 4.470 -0.000 0.000 0.284 2 S C -0.759 173.835 174.600 -0.010 0.000 1.192 2 S CA 0.276 58.469 58.200 -0.011 0.000 1.070 2 S CB 0.964 64.158 63.200 -0.010 0.000 1.004 2 S HN 0.888 nan 8.310 nan 0.000 0.493 3 S N 2.674 118.367 115.700 -0.011 0.000 2.556 3 S HA 0.504 4.974 4.470 -0.000 0.000 0.271 3 S C -0.676 173.919 174.600 -0.008 0.000 1.135 3 S CA -0.954 57.241 58.200 -0.009 0.000 0.858 3 S CB 0.760 63.955 63.200 -0.008 0.000 1.114 3 S HN 0.670 nan 8.310 nan 0.000 0.468 4 T N 4.141 118.692 114.554 -0.005 0.000 2.866 4 T HA 0.222 4.572 4.350 -0.000 0.000 0.293 4 T C -2.167 172.532 174.700 -0.003 0.000 1.005 4 T CA -0.192 61.907 62.100 -0.002 0.000 1.162 4 T CB -0.657 68.212 68.868 0.001 0.000 0.968 4 T HN 0.591 nan 8.240 nan 0.000 0.530 5 P HA 0.129 nan 4.420 nan 0.000 0.266 5 P C 0.689 177.991 177.300 0.004 0.000 1.215 5 P CA -0.244 62.855 63.100 -0.001 0.000 0.763 5 P CB 0.847 32.551 31.700 0.006 0.000 0.806 6 S N 2.467 118.166 115.700 -0.000 0.000 2.446 6 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 6 S C 0.945 175.545 174.600 -0.000 0.000 1.016 6 S CA 0.231 58.430 58.200 -0.001 0.000 0.943 6 S CB -1.154 62.044 63.200 -0.004 0.000 0.786 6 S HN 0.610 nan 8.310 nan 0.000 0.508 7 N N 1.764 120.466 118.700 0.003 0.000 3.063 7 N HA 0.247 4.987 4.740 -0.000 0.000 0.327 7 N C 1.230 176.745 175.510 0.008 0.000 1.225 7 N CA 0.500 53.551 53.050 0.001 0.000 1.184 7 N CB -0.595 37.901 38.487 0.014 0.000 1.438 7 N HN 0.559 nan 8.380 nan 0.000 0.555 8 Q N 1.791 121.594 119.800 0.004 0.000 2.082 8 Q HA -0.306 4.034 4.340 -0.000 0.000 0.211 8 Q C 1.262 177.277 176.000 0.025 0.000 1.002 8 Q CA 1.928 57.740 55.803 0.014 0.000 0.868 8 Q CB -0.946 27.795 28.738 0.006 0.000 0.931 8 Q HN 0.823 nan 8.270 nan 0.000 0.414 9 N N -1.872 116.833 118.700 0.008 0.000 2.721 9 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 9 N C 0.186 175.711 175.510 0.026 0.000 1.072 9 N CA 0.918 53.979 53.050 0.017 0.000 0.710 9 N CB -2.477 36.049 38.487 0.065 0.000 0.993 9 N HN 1.239 nan 8.380 nan 0.000 0.547 10 I N 0.689 121.268 120.570 0.014 0.000 2.933 10 I HA 0.157 4.327 4.170 -0.000 0.000 0.301 10 I C 1.180 177.304 176.117 0.011 0.000 1.163 10 I CA 0.425 61.733 61.300 0.014 0.000 1.629 10 I CB -0.933 37.072 38.000 0.007 0.000 1.530 10 I HN 0.319 nan 8.210 nan 0.000 0.755 11 I N 7.967 128.548 120.570 0.017 0.000 2.421 11 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 11 I C -1.484 174.637 176.117 0.006 0.000 1.089 11 I CA -1.529 59.779 61.300 0.013 0.000 1.354 11 I CB 0.883 38.895 38.000 0.021 0.000 1.413 11 I HN 0.548 nan 8.210 nan 0.000 0.513 12 P HA -0.038 nan 4.420 nan 0.000 0.269 12 P C 0.886 178.184 177.300 -0.004 0.000 1.200 12 P CA 0.080 63.179 63.100 -0.002 0.000 0.779 12 P CB 0.486 32.183 31.700 -0.005 0.000 0.841 13 I N 0.388 120.956 120.570 -0.003 0.000 2.151 13 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 13 I C 1.873 177.984 176.117 -0.011 0.000 1.080 13 I CA 1.643 62.940 61.300 -0.004 0.000 1.339 13 I CB -0.868 37.131 38.000 -0.002 0.000 1.039 13 I HN 0.244 nan 8.210 nan 0.000 0.409 14 I N 1.032 121.595 120.570 -0.012 0.000 2.127 14 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 14 I C 2.614 178.715 176.117 -0.027 0.000 1.075 14 I CA 1.785 63.075 61.300 -0.017 0.000 1.334 14 I CB -0.703 37.289 38.000 -0.014 0.000 1.040 14 I HN 0.165 nan 8.210 nan 0.000 0.405 15 K N 1.000 121.384 120.400 -0.026 0.000 2.152 15 K HA -0.245 4.075 4.320 -0.000 0.000 0.206 15 K C 2.218 178.784 176.600 -0.056 0.000 1.048 15 K CA 1.462 57.727 56.287 -0.036 0.000 0.933 15 K CB -0.077 32.408 32.500 -0.025 0.000 0.721 15 K HN 0.191 nan 8.250 nan 0.000 0.447 16 K N 0.519 120.891 120.400 -0.046 0.000 2.026 16 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 16 K C 1.235 177.779 176.600 -0.094 0.000 1.048 16 K CA 1.995 58.245 56.287 -0.061 0.000 0.929 16 K CB 0.098 32.582 32.500 -0.027 0.000 0.713 16 K HN 0.162 nan 8.250 nan 0.000 0.439 17 E N -0.103 120.057 120.200 -0.066 0.000 2.481 17 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 17 E C 1.603 178.146 176.600 -0.095 0.000 1.047 17 E CA 0.258 56.616 56.400 -0.070 0.000 0.867 17 E CB 0.376 30.059 29.700 -0.028 0.000 0.858 17 E HN 0.145 nan 8.360 nan 0.000 0.513 18 S N 0.629 116.269 115.700 -0.100 0.000 2.356 18 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 18 S C 1.920 176.410 174.600 -0.183 0.000 1.032 18 S CA 0.972 59.107 58.200 -0.108 0.000 1.005 18 S CB -0.188 62.962 63.200 -0.084 0.000 0.867 18 S HN 0.252 nan 8.310 nan 0.000 0.449 19 I N 1.107 121.519 120.570 -0.263 0.000 2.286 19 I HA -0.089 4.081 4.170 -0.000 0.000 0.245 19 I C 2.124 177.757 176.117 -0.808 0.000 1.104 19 I CA 0.713 61.713 61.300 -0.499 0.000 1.397 19 I CB -0.500 37.206 38.000 -0.489 0.000 1.072 19 I HN 0.118 nan 8.210 nan 0.000 0.417 20 V N 0.201 119.802 119.914 -0.522 0.000 2.358 20 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 20 V C 2.531 178.505 176.094 -0.199 0.000 1.047 20 V CA 2.045 64.134 62.300 -0.351 0.000 1.035 20 V CB -0.634 31.161 31.823 -0.046 0.000 0.658 20 V HN 0.364 nan 8.190 nan 0.000 0.452 21 S N 0.080 115.696 115.700 -0.140 0.000 2.419 21 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 21 S C 1.863 176.413 174.600 -0.083 0.000 1.019 21 S CA 1.418 59.575 58.200 -0.071 0.000 0.982 21 S CB -0.326 62.843 63.200 -0.052 0.000 0.789 21 S HN 0.469 nan 8.310 nan 0.000 0.490 22 L N -0.180 120.961 121.223 -0.135 0.000 2.072 22 L HA -0.009 4.331 4.340 -0.000 0.000 0.205 22 L C 2.120 178.994 176.870 0.007 0.000 1.079 22 L CA 0.875 55.675 54.840 -0.067 0.000 0.752 22 L CB -0.485 41.531 42.059 -0.073 0.000 0.906 22 L HN 0.243 nan 8.230 nan 0.000 0.436 23 F N 0.681 120.455 119.950 -0.295 0.000 2.161 23 F HA -0.239 4.288 4.527 -0.000 0.000 0.300 23 F C 2.603 177.970 175.800 -0.721 0.000 1.089 23 F CA 1.257 58.925 58.000 -0.553 0.000 1.282 23 F CB -0.872 37.642 39.000 -0.810 0.000 1.010 23 F HN 0.256 nan 8.300 nan 0.000 0.485 24 E N 0.330 120.327 120.200 -0.339 0.000 2.204 24 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 24 E C 1.314 177.905 176.600 -0.016 0.000 0.990 24 E CA 0.921 57.264 56.400 -0.096 0.000 0.821 24 E CB 0.124 29.861 29.700 0.062 0.000 0.750 24 E HN 0.164 nan 8.360 nan 0.000 0.477 25 K N -0.743 119.638 120.400 -0.032 0.000 2.410 25 K HA 0.119 4.439 4.320 -0.000 0.000 0.200 25 K C 0.900 177.493 176.600 -0.013 0.000 1.023 25 K CA 0.649 56.932 56.287 -0.007 0.000 1.149 25 K CB 0.801 33.300 32.500 -0.002 0.000 0.859 25 K HN 0.242 nan 8.250 nan 0.000 0.514 26 G N 2.138 110.913 108.800 -0.042 0.000 2.179 26 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 26 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 26 G C 0.040 174.919 174.900 -0.035 0.000 1.010 26 G CA 0.586 45.656 45.100 -0.051 0.000 0.736 26 G HN 0.439 nan 8.290 nan 0.000 0.513 27 I N -1.095 119.478 120.570 0.006 0.000 3.002 27 I HA 0.791 4.961 4.170 -0.000 0.000 0.310 27 I C 0.219 176.411 176.117 0.125 0.000 1.087 27 I CA -1.672 59.647 61.300 0.032 0.000 1.017 27 I CB 1.330 39.343 38.000 0.021 0.000 1.226 27 I HN 0.131 nan 8.210 nan 0.000 0.443 28 R N 3.087 123.654 120.500 0.111 0.000 3.006 28 R HA 0.421 4.761 4.340 -0.000 0.000 0.235 28 R C 0.360 176.709 176.300 0.082 0.000 1.362 28 R CA -0.711 55.501 56.100 0.186 0.000 1.067 28 R CB 0.769 31.189 30.300 0.200 0.000 1.396 28 R HN 0.581 nan 8.270 nan 0.000 0.504 29 Q N 0.981 120.820 119.800 0.065 0.000 2.020 29 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 29 Q C 1.270 177.284 176.000 0.023 0.000 0.982 29 Q CA 2.200 58.016 55.803 0.022 0.000 0.838 29 Q CB -0.187 28.557 28.738 0.009 0.000 0.899 29 Q HN 0.637 nan 8.270 nan 0.000 0.423 30 D N -1.250 119.168 120.400 0.030 0.000 2.310 30 D HA -0.064 4.576 4.640 -0.000 0.000 0.212 30 D C 1.258 177.569 176.300 0.019 0.000 0.965 30 D CA 1.309 55.322 54.000 0.022 0.000 0.879 30 D CB -0.151 40.661 40.800 0.021 0.000 0.921 30 D HN 0.428 nan 8.370 nan 0.000 0.510 31 G N 0.213 109.026 108.800 0.022 0.000 2.380 31 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.197 31 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.197 31 G C 0.370 175.278 174.900 0.013 0.000 1.001 31 G CA -0.073 45.036 45.100 0.016 0.000 0.668 31 G HN 0.680 nan 8.290 nan 0.000 0.483 32 R N 1.415 121.921 120.500 0.011 0.000 2.679 32 R HA 0.565 4.905 4.340 -0.000 0.000 0.269 32 R C 0.168 176.458 176.300 -0.015 0.000 1.076 32 R CA -0.194 55.906 56.100 -0.001 0.000 1.160 32 R CB 0.720 31.017 30.300 -0.005 0.000 1.054 32 R HN 0.213 nan 8.270 nan 0.000 0.507 33 K N 1.318 121.702 120.400 -0.026 0.000 2.149 33 K HA 0.039 4.359 4.320 -0.000 0.000 0.245 33 K C 1.394 177.940 176.600 -0.091 0.000 1.024 33 K CA -0.342 55.917 56.287 -0.047 0.000 0.899 33 K CB 0.422 32.902 32.500 -0.034 0.000 1.038 33 K HN 0.532 nan 8.250 nan 0.000 0.496 34 L N 0.763 121.908 121.223 -0.130 0.000 2.265 34 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 34 L C 2.115 178.888 176.870 -0.163 0.000 1.117 34 L CA 1.448 56.159 54.840 -0.215 0.000 0.782 34 L CB -0.559 41.359 42.059 -0.235 0.000 0.914 34 L HN 0.821 nan 8.230 nan 0.000 0.441 35 T N -5.906 108.589 114.554 -0.099 0.000 3.054 35 T HA 0.141 4.491 4.350 -0.000 0.000 0.255 35 T C 0.425 175.099 174.700 -0.043 0.000 1.035 35 T CA -0.557 61.502 62.100 -0.067 0.000 0.941 35 T CB -0.077 68.769 68.868 -0.036 0.000 1.026 35 T HN -0.056 nan 8.240 nan 0.000 0.533 36 D N 1.200 121.569 120.400 -0.053 0.000 2.339 36 D HA 0.318 4.958 4.640 -0.000 0.000 0.245 36 D C -0.833 175.440 176.300 -0.044 0.000 1.115 36 D CA -0.222 53.775 54.000 -0.006 0.000 0.917 36 D CB 0.577 41.374 40.800 -0.004 0.000 1.192 36 D HN 0.279 nan 8.370 nan 0.000 0.428 37 Y N 0.661 120.955 120.300 -0.011 0.000 2.352 37 Y HA 0.249 4.799 4.550 -0.000 0.000 0.326 37 Y C 1.264 177.162 175.900 -0.004 0.000 1.166 37 Y CA -0.509 57.588 58.100 -0.006 0.000 1.182 37 Y CB 1.038 39.496 38.460 -0.003 0.000 1.216 37 Y HN 0.073 nan 8.280 nan 0.000 0.474 38 R N 3.341 123.924 120.500 0.140 0.000 2.784 38 R HA 0.122 4.462 4.340 -0.000 0.000 0.266 38 R C -2.385 173.991 176.300 0.127 0.000 1.044 38 R CA -1.412 54.749 56.100 0.101 0.000 1.151 38 R CB -0.167 30.167 30.300 0.056 0.000 1.037 38 R HN 0.390 nan 8.270 nan 0.000 0.478 39 P HA -0.041 nan 4.420 nan 0.000 0.265 39 P C -1.163 176.168 177.300 0.052 0.000 1.193 39 P CA 0.039 63.176 63.100 0.061 0.000 0.765 39 P CB 0.463 32.188 31.700 0.042 0.000 0.823 40 L N 3.218 124.470 121.223 0.048 0.000 2.325 40 L HA 0.518 4.858 4.340 -0.000 0.000 0.281 40 L C -0.680 176.180 176.870 -0.016 0.000 1.004 40 L CA 0.056 54.895 54.840 -0.002 0.000 0.823 40 L CB 1.348 43.390 42.059 -0.030 0.000 1.236 40 L HN 0.183 nan 8.230 nan 0.000 0.415 41 S N 6.028 121.677 115.700 -0.084 0.000 2.482 41 S HA 0.765 5.235 4.470 -0.000 0.000 0.303 41 S C -0.581 173.867 174.600 -0.255 0.000 1.091 41 S CA -0.409 57.737 58.200 -0.089 0.000 1.057 41 S CB 1.296 64.487 63.200 -0.016 0.000 1.031 41 S HN 0.525 nan 8.310 nan 0.000 0.485 42 I N 2.124 122.474 120.570 -0.366 0.000 2.499 42 I HA 0.338 4.508 4.170 -0.000 0.000 0.288 42 I C -0.585 175.515 176.117 -0.029 0.000 1.048 42 I CA -0.425 60.713 61.300 -0.270 0.000 1.062 42 I CB 2.324 40.062 38.000 -0.437 0.000 1.238 42 I HN 0.433 nan 8.210 nan 0.000 0.426 43 T N 6.829 121.378 114.554 -0.008 0.000 2.788 43 T HA 0.525 4.875 4.350 -0.000 0.000 0.296 43 T C 0.033 174.791 174.700 0.096 0.000 1.009 43 T CA -0.440 61.705 62.100 0.074 0.000 0.949 43 T CB 0.592 69.527 68.868 0.112 0.000 0.946 43 T HN 0.259 nan 8.240 nan 0.000 0.453 44 L N 2.182 123.463 121.223 0.097 0.000 2.456 44 L HA 0.320 4.660 4.340 -0.000 0.000 0.257 44 L C 0.887 177.820 176.870 0.106 0.000 1.162 44 L CA -0.440 54.454 54.840 0.090 0.000 0.808 44 L CB 0.175 42.278 42.059 0.073 0.000 1.136 44 L HN 0.694 nan 8.230 nan 0.000 0.466 45 D N -0.250 120.205 120.400 0.091 0.000 2.740 45 D HA -0.297 4.343 4.640 -0.000 0.000 0.231 45 D C 0.305 176.657 176.300 0.087 0.000 1.194 45 D CA 0.773 54.816 54.000 0.072 0.000 0.673 45 D CB -0.563 40.260 40.800 0.039 0.000 0.995 45 D HN 0.509 nan 8.370 nan 0.000 0.411 46 Y N 0.618 120.922 120.300 0.008 0.000 2.177 46 Y HA 0.305 4.855 4.550 -0.000 0.000 0.291 46 Y C 1.435 177.335 175.900 -0.000 0.000 1.117 46 Y CA 1.116 59.219 58.100 0.005 0.000 1.114 46 Y CB -0.022 38.441 38.460 0.004 0.000 1.017 46 Y HN 0.269 nan 8.280 nan 0.000 0.505 47 A N 1.818 124.712 122.820 0.123 0.000 2.395 47 A HA 0.183 4.503 4.320 -0.000 0.000 0.286 47 A C 0.995 178.568 177.584 -0.018 0.000 1.193 47 A CA -0.515 51.534 52.037 0.020 0.000 0.852 47 A CB 0.165 19.199 19.000 0.058 0.000 1.118 47 A HN 0.382 nan 8.150 nan 0.000 0.524 48 K N 2.311 122.674 120.400 -0.062 0.000 2.148 48 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 48 K C 1.140 177.733 176.600 -0.012 0.000 1.050 48 K CA 1.416 57.679 56.287 -0.041 0.000 0.942 48 K CB -0.030 32.435 32.500 -0.059 0.000 0.724 48 K HN 0.696 nan 8.250 nan 0.000 0.446 49 K N 0.618 121.008 120.400 -0.016 0.000 2.487 49 K HA 0.115 4.435 4.320 -0.000 0.000 0.192 49 K C 0.426 177.031 176.600 0.009 0.000 1.027 49 K CA -0.163 56.120 56.287 -0.006 0.000 1.054 49 K CB 0.328 32.816 32.500 -0.020 0.000 0.824 49 K HN 0.078 nan 8.250 nan 0.000 0.510 50 A N 0.590 123.420 122.820 0.016 0.000 2.287 50 A HA 0.102 4.422 4.320 -0.000 0.000 0.273 50 A C 0.169 177.787 177.584 0.057 0.000 1.091 50 A CA -0.385 51.671 52.037 0.031 0.000 0.817 50 A CB 0.413 19.430 19.000 0.027 0.000 1.069 50 A HN 0.085 nan 8.150 nan 0.000 0.492 51 D N -0.174 120.266 120.400 0.066 0.000 2.137 51 D HA 0.248 4.888 4.640 -0.000 0.000 0.202 51 D C 0.873 177.174 176.300 0.001 0.000 0.970 51 D CA 2.034 56.073 54.000 0.064 0.000 0.837 51 D CB 0.077 40.904 40.800 0.046 0.000 0.981 51 D HN 0.719 nan 8.370 nan 0.000 0.475 52 G N -1.156 107.647 108.800 0.005 0.000 2.706 52 G HA2 0.567 4.527 3.960 -0.000 0.000 0.297 52 G HA3 0.567 4.527 3.960 -0.000 0.000 0.297 52 G C -1.154 173.765 174.900 0.033 0.000 1.403 52 G CA -0.516 44.587 45.100 0.007 0.000 0.954 52 G HN 0.074 nan 8.290 nan 0.000 0.500 53 S N -0.943 114.786 115.700 0.049 0.000 2.607 53 S HA 0.921 5.391 4.470 -0.000 0.000 0.273 53 S C -0.693 173.954 174.600 0.079 0.000 1.148 53 S CA -0.486 57.755 58.200 0.068 0.000 0.833 53 S CB 2.022 65.274 63.200 0.087 0.000 1.130 53 S HN 2.221 nan 8.310 nan 0.000 0.470 54 A N 0.814 123.677 122.820 0.071 0.000 2.465 54 A HA 0.697 5.017 4.320 -0.000 0.000 0.292 54 A C -1.664 175.917 177.584 -0.004 0.000 1.041 54 A CA -0.558 51.507 52.037 0.046 0.000 0.718 54 A CB 1.305 20.322 19.000 0.027 0.000 1.266 54 A HN 1.130 nan 8.150 nan 0.000 0.403 55 L N 3.491 124.680 121.223 -0.057 0.000 2.276 55 L HA 0.696 5.036 4.340 -0.000 0.000 0.286 55 L C -1.043 175.738 176.870 -0.149 0.000 1.024 55 L CA -0.231 54.496 54.840 -0.188 0.000 0.826 55 L CB 1.346 43.108 42.059 -0.495 0.000 1.211 55 L HN 0.441 nan 8.230 nan 0.000 0.422 56 V N 5.445 125.284 119.914 -0.125 0.000 2.435 56 V HA 0.455 4.575 4.120 -0.000 0.000 0.290 56 V C -0.155 175.874 176.094 -0.108 0.000 1.030 56 V CA -0.733 61.495 62.300 -0.121 0.000 0.881 56 V CB 1.617 33.381 31.823 -0.098 0.000 0.983 56 V HN 0.633 nan 8.190 nan 0.000 0.445 57 K N 4.662 125.000 120.400 -0.103 0.000 2.464 57 K HA 0.493 4.813 4.320 -0.000 0.000 0.252 57 K C -1.148 175.421 176.600 -0.051 0.000 1.000 57 K CA -0.646 55.598 56.287 -0.071 0.000 0.951 57 K CB 1.532 33.998 32.500 -0.058 0.000 1.183 57 K HN 0.417 nan 8.250 nan 0.000 0.445 58 L N 3.573 124.775 121.223 -0.036 0.000 2.272 58 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 58 L C 0.691 177.563 176.870 0.004 0.000 1.045 58 L CA 0.870 55.711 54.840 0.003 0.000 0.842 58 L CB 0.221 42.297 42.059 0.029 0.000 1.224 58 L HN 0.870 nan 8.230 nan 0.000 0.430 59 G N 3.720 112.529 108.800 0.016 0.000 2.622 59 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.307 59 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.307 59 G C 0.714 175.609 174.900 -0.007 0.000 1.226 59 G CA 0.745 45.850 45.100 0.008 0.000 0.997 59 G HN 1.114 nan 8.290 nan 0.000 0.551 60 T N -1.658 112.889 114.554 -0.012 0.000 3.107 60 T HA 0.411 4.761 4.350 -0.000 0.000 0.249 60 T C 1.056 175.736 174.700 -0.033 0.000 1.096 60 T CA 1.388 63.480 62.100 -0.014 0.000 1.012 60 T CB -0.058 68.809 68.868 -0.001 0.000 0.977 60 T HN 0.777 nan 8.240 nan 0.000 0.527 61 T N 3.307 117.827 114.554 -0.056 0.000 2.901 61 T HA 0.495 4.845 4.350 -0.000 0.000 0.301 61 T C -0.266 174.391 174.700 -0.072 0.000 1.012 61 T CA -0.016 62.029 62.100 -0.093 0.000 1.135 61 T CB 0.582 69.369 68.868 -0.135 0.000 0.936 61 T HN 0.296 nan 8.240 nan 0.000 0.539 62 M N 3.184 122.743 119.600 -0.068 0.000 2.259 62 M HA 0.492 4.972 4.480 -0.000 0.000 0.304 62 M C -1.325 174.947 176.300 -0.047 0.000 1.019 62 M CA -0.847 54.416 55.300 -0.061 0.000 0.922 62 M CB 2.269 34.836 32.600 -0.055 0.000 1.600 62 M HN 0.290 nan 8.290 nan 0.000 0.433 63 V N 3.962 123.846 119.914 -0.050 0.000 2.656 63 V HA 0.552 4.671 4.120 -0.000 0.000 0.307 63 V C -1.192 174.889 176.094 -0.022 0.000 1.051 63 V CA -0.810 61.481 62.300 -0.014 0.000 0.893 63 V CB 2.369 34.184 31.823 -0.013 0.000 0.999 63 V HN 0.705 nan 8.190 nan 0.000 0.426 64 L N 4.419 125.658 121.223 0.026 0.000 2.319 64 L HA 0.919 5.258 4.340 -0.000 0.000 0.281 64 L C 0.066 176.977 176.870 0.067 0.000 1.005 64 L CA -0.126 54.722 54.840 0.014 0.000 0.828 64 L CB 1.131 43.191 42.059 0.001 0.000 1.227 64 L HN 0.800 nan 8.230 nan 0.000 0.415 65 A N 3.423 126.274 122.820 0.052 0.000 2.324 65 A HA 0.922 5.242 4.320 -0.000 0.000 0.330 65 A C -0.080 177.537 177.584 0.055 0.000 1.165 65 A CA 0.044 52.123 52.037 0.069 0.000 0.813 65 A CB 1.158 20.197 19.000 0.065 0.000 1.197 65 A HN 0.917 nan 8.150 nan 0.000 0.484 66 G N 0.528 109.360 108.800 0.052 0.000 2.701 66 G HA2 0.594 4.554 3.960 -0.000 0.000 0.300 66 G HA3 0.594 4.554 3.960 -0.000 0.000 0.300 66 G C -0.427 174.510 174.900 0.061 0.000 1.410 66 G CA 0.040 45.165 45.100 0.042 0.000 1.014 66 G HN 1.108 nan 8.290 nan 0.000 0.509 67 T N -1.195 113.394 114.554 0.058 0.000 2.929 67 T HA 0.780 5.130 4.350 -0.000 0.000 0.284 67 T C -0.484 174.271 174.700 0.092 0.000 1.014 67 T CA -0.821 61.326 62.100 0.078 0.000 1.051 67 T CB 2.308 71.197 68.868 0.034 0.000 1.028 67 T HN 0.402 nan 8.240 nan 0.000 0.485 68 K N 1.350 121.845 120.400 0.159 0.000 2.565 68 K HA 0.600 4.920 4.320 -0.000 0.000 0.249 68 K C -1.731 175.044 176.600 0.291 0.000 0.958 68 K CA -0.667 55.727 56.287 0.177 0.000 0.806 68 K CB 1.196 33.767 32.500 0.118 0.000 1.194 68 K HN 0.452 nan 8.250 nan 0.000 0.434 69 L N 2.548 123.907 121.223 0.227 0.000 2.325 69 L HA 0.560 4.900 4.340 -0.000 0.000 0.279 69 L C -0.249 176.906 176.870 0.474 0.000 1.054 69 L CA 0.026 55.031 54.840 0.275 0.000 0.804 69 L CB 1.368 43.393 42.059 -0.056 0.000 1.200 69 L HN 0.652 nan 8.230 nan 0.000 0.436 70 E N 2.342 122.899 120.200 0.595 0.000 2.356 70 E HA 0.487 4.837 4.350 -0.000 0.000 0.275 70 E C -1.309 175.514 176.600 0.372 0.000 0.904 70 E CA -0.695 55.998 56.400 0.489 0.000 0.757 70 E CB 2.633 32.621 29.700 0.481 0.000 1.232 70 E HN 0.353 nan 8.360 nan 0.000 0.442 71 I N 2.376 123.015 120.570 0.115 0.000 2.315 71 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 71 I C -0.358 175.743 176.117 -0.025 0.000 1.006 71 I CA -0.094 61.126 61.300 -0.133 0.000 1.265 71 I CB 0.713 38.514 38.000 -0.331 0.000 1.387 71 I HN 0.239 nan 8.210 nan 0.000 0.475 72 D N 4.557 124.941 120.400 -0.026 0.000 2.547 72 D HA 0.339 4.979 4.640 -0.000 0.000 0.231 72 D C -0.134 176.160 176.300 -0.010 0.000 1.099 72 D CA -0.568 53.443 54.000 0.019 0.000 0.901 72 D CB 1.817 42.661 40.800 0.073 0.000 1.478 72 D HN 0.393 nan 8.370 nan 0.000 0.471 73 K N 1.499 121.907 120.400 0.013 0.000 2.412 73 K HA 0.356 4.676 4.320 -0.000 0.000 0.281 73 K C -2.283 174.345 176.600 0.047 0.000 1.027 73 K CA -1.033 55.262 56.287 0.015 0.000 0.989 73 K CB -0.691 31.821 32.500 0.020 0.000 0.935 73 K HN 0.253 nan 8.250 nan 0.000 0.475 74 P HA 0.084 nan 4.420 nan 0.000 0.272 74 P C -0.611 176.788 177.300 0.164 0.000 1.230 74 P CA -0.497 62.640 63.100 0.060 0.000 0.788 74 P CB 0.164 31.869 31.700 0.009 0.000 0.949 75 Y N -0.014 120.272 120.300 -0.024 0.000 2.987 75 Y HA -0.052 4.498 4.550 -0.000 0.000 0.339 75 Y C 2.393 178.284 175.900 -0.015 0.000 1.272 75 Y CA 0.630 58.719 58.100 -0.019 0.000 1.562 75 Y CB -1.158 37.288 38.460 -0.022 0.000 1.253 75 Y HN 0.593 nan 8.280 nan 0.000 0.604 76 E N 2.017 122.284 120.200 0.111 0.000 2.209 76 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 76 E C 1.807 178.446 176.600 0.066 0.000 0.993 76 E CA 1.596 58.031 56.400 0.057 0.000 0.819 76 E CB -1.125 28.584 29.700 0.015 0.000 0.745 76 E HN 0.838 nan 8.360 nan 0.000 0.477 77 D N 0.434 120.894 120.400 0.100 0.000 2.097 77 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 77 D C 1.878 178.231 176.300 0.089 0.000 0.984 77 D CA 1.847 55.905 54.000 0.097 0.000 0.826 77 D CB -0.543 40.334 40.800 0.128 0.000 0.973 77 D HN 0.704 nan 8.370 nan 0.000 0.460 78 T N -2.115 112.508 114.554 0.115 0.000 3.332 78 T HA 0.522 4.872 4.350 -0.000 0.000 0.385 78 T C -2.520 172.191 174.700 0.018 0.000 1.695 78 T CA -1.206 60.917 62.100 0.039 0.000 1.397 78 T CB 1.526 70.382 68.868 -0.020 0.000 1.100 78 T HN 0.012 nan 8.240 nan 0.000 0.669 79 P HA 0.142 nan 4.420 nan 0.000 0.241 79 P C 0.518 177.815 177.300 -0.005 0.000 1.191 79 P CA 0.311 63.419 63.100 0.014 0.000 0.771 79 P CB 0.156 31.864 31.700 0.014 0.000 0.929 80 N N 0.012 118.704 118.700 -0.014 0.000 2.467 80 N HA 0.173 4.913 4.740 -0.000 0.000 0.278 80 N C -0.436 175.056 175.510 -0.030 0.000 1.306 80 N CA 0.093 53.131 53.050 -0.019 0.000 0.905 80 N CB 0.382 38.861 38.487 -0.014 0.000 1.236 80 N HN 0.223 nan 8.380 nan 0.000 0.509 81 Q N -0.881 118.892 119.800 -0.045 0.000 2.340 81 Q HA 0.471 4.811 4.340 -0.000 0.000 0.276 81 Q C -0.082 175.872 176.000 -0.078 0.000 1.048 81 Q CA -0.935 54.828 55.803 -0.066 0.000 0.832 81 Q CB 2.333 31.013 28.738 -0.098 0.000 1.373 81 Q HN 0.215 nan 8.270 nan 0.000 0.409 82 G N 1.617 110.383 108.800 -0.057 0.000 2.606 82 G HA2 0.210 4.170 3.960 -0.000 0.000 0.252 82 G HA3 0.210 4.170 3.960 -0.000 0.000 0.252 82 G C -0.314 174.502 174.900 -0.140 0.000 1.206 82 G CA -0.315 44.755 45.100 -0.050 0.000 0.861 82 G HN 0.500 nan 8.290 nan 0.000 0.561 83 N N -0.628 117.973 118.700 -0.165 0.000 2.405 83 N HA 0.429 5.169 4.740 -0.000 0.000 0.299 83 N C -1.184 174.176 175.510 -0.251 0.000 1.075 83 N CA -0.545 52.335 53.050 -0.283 0.000 0.884 83 N CB 2.450 40.735 38.487 -0.337 0.000 1.194 83 N HN 0.329 nan 8.380 nan 0.000 0.491 84 L N 1.859 122.930 121.223 -0.254 0.000 2.333 84 L HA 0.611 4.951 4.340 -0.000 0.000 0.280 84 L C -1.274 175.463 176.870 -0.222 0.000 1.004 84 L CA -0.392 54.324 54.840 -0.208 0.000 0.820 84 L CB 0.951 42.930 42.059 -0.134 0.000 1.247 84 L HN 0.494 nan 8.230 nan 0.000 0.416 85 I N 5.997 126.417 120.570 -0.250 0.000 2.466 85 I HA 0.301 4.471 4.170 -0.000 0.000 0.279 85 I C -0.872 175.248 176.117 0.004 0.000 1.033 85 I CA -0.450 60.742 61.300 -0.179 0.000 1.123 85 I CB 1.799 39.538 38.000 -0.434 0.000 1.237 85 I HN 0.242 nan 8.210 nan 0.000 0.460 86 V N 5.543 125.476 119.914 0.032 0.000 2.339 86 V HA 0.239 4.359 4.120 -0.000 0.000 0.261 86 V C 0.117 176.276 176.094 0.108 0.000 1.058 86 V CA -0.575 61.773 62.300 0.080 0.000 0.897 86 V CB 0.648 32.501 31.823 0.050 0.000 1.052 86 V HN 0.787 nan 8.190 nan 0.000 0.480 87 N N 4.315 123.114 118.700 0.164 0.000 2.443 87 N HA 0.611 5.351 4.740 -0.000 0.000 0.295 87 N C -1.180 174.412 175.510 0.135 0.000 1.076 87 N CA -0.508 52.635 53.050 0.155 0.000 0.919 87 N CB 1.999 40.611 38.487 0.209 0.000 1.176 87 N HN 0.313 nan 8.380 nan 0.000 0.487 88 V N 1.628 121.587 119.914 0.075 0.000 2.604 88 V HA 0.412 4.532 4.120 -0.000 0.000 0.305 88 V C -0.642 175.417 176.094 -0.058 0.000 1.043 88 V CA -0.682 61.638 62.300 0.034 0.000 0.888 88 V CB 1.555 33.395 31.823 0.029 0.000 0.995 88 V HN 0.778 nan 8.190 nan 0.000 0.429 89 E N 3.121 123.209 120.200 -0.187 0.000 2.185 89 E HA 0.556 4.906 4.350 -0.000 0.000 0.261 89 E C -1.239 175.240 176.600 -0.202 0.000 0.879 89 E CA -0.354 55.839 56.400 -0.345 0.000 0.756 89 E CB 1.478 30.594 29.700 -0.973 0.000 1.152 89 E HN 0.588 nan 8.360 nan 0.000 0.416 90 L N 6.351 127.531 121.223 -0.073 0.000 2.315 90 L HA 0.336 4.676 4.340 -0.000 0.000 0.278 90 L C -0.338 176.616 176.870 0.140 0.000 1.088 90 L CA -0.670 54.231 54.840 0.101 0.000 0.899 90 L CB -0.512 41.607 42.059 0.101 0.000 1.277 90 L HN 0.385 nan 8.230 nan 0.000 0.431 91 L N 1.263 122.549 121.223 0.106 0.000 2.452 91 L HA 0.345 4.685 4.340 -0.000 0.000 0.267 91 L C -1.604 175.424 176.870 0.264 0.000 1.188 91 L CA -1.566 53.347 54.840 0.121 0.000 0.821 91 L CB -0.283 41.821 42.059 0.075 0.000 1.102 91 L HN 0.165 nan 8.230 nan 0.000 0.470 92 P HA -0.007 nan 4.420 nan 0.000 0.234 92 P C 1.295 178.654 177.300 0.099 0.000 1.167 92 P CA 0.485 63.724 63.100 0.231 0.000 0.763 92 P CB 0.108 31.910 31.700 0.169 0.000 0.835 93 L N -0.928 120.351 121.223 0.093 0.000 2.353 93 L HA -0.090 4.250 4.340 -0.000 0.000 0.220 93 L C 2.333 179.224 176.870 0.036 0.000 1.133 93 L CA 1.477 56.353 54.840 0.061 0.000 0.798 93 L CB -1.404 40.700 42.059 0.076 0.000 0.922 93 L HN -0.020 nan 8.230 nan 0.000 0.445 94 A N -2.329 120.506 122.820 0.025 0.000 1.935 94 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 94 A C 0.370 177.884 177.584 -0.117 0.000 1.178 94 A CA 0.830 52.859 52.037 -0.014 0.000 0.640 94 A CB 0.015 19.062 19.000 0.079 0.000 0.825 94 A HN 0.242 nan 8.150 nan 0.000 0.447 95 Y N -2.764 117.185 120.300 -0.585 0.000 2.519 95 Y HA 0.479 5.029 4.550 0.000 0.000 0.336 95 Y C 0.990 176.641 175.900 -0.414 0.000 1.089 95 Y CA -0.866 56.803 58.100 -0.719 0.000 1.025 95 Y CB 0.927 38.445 38.460 -1.571 0.000 1.318 95 Y HN 0.187 nan 8.280 nan 0.000 0.452 96 E N 1.413 121.397 120.200 -0.360 0.000 2.110 96 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 96 E C 1.623 178.101 176.600 -0.202 0.000 0.988 96 E CA 2.074 58.325 56.400 -0.247 0.000 0.804 96 E CB -1.189 28.365 29.700 -0.244 0.000 0.745 96 E HN 0.938 nan 8.360 nan 0.000 0.458 97 T N -0.497 113.839 114.554 -0.364 0.000 3.077 97 T HA 0.284 4.634 4.350 -0.000 0.000 0.269 97 T C 0.418 175.304 174.700 0.309 0.000 1.146 97 T CA 0.430 62.479 62.100 -0.086 0.000 1.091 97 T CB -0.568 68.194 68.868 -0.176 0.000 0.892 97 T HN 0.191 nan 8.240 nan 0.000 0.533 98 F N 0.899 120.826 119.950 -0.038 0.000 2.399 98 F HA 0.661 5.188 4.527 -0.000 0.000 0.328 98 F C 0.563 176.361 175.800 -0.003 0.000 1.084 98 F CA -1.860 56.146 58.000 0.010 0.000 1.053 98 F CB 0.939 39.973 39.000 0.056 0.000 1.209 98 F HN 0.265 nan 8.300 nan 0.000 0.502 99 E N 2.279 122.579 120.200 0.166 0.000 2.355 99 E HA 0.722 5.072 4.350 -0.000 0.000 0.261 99 E C -2.566 174.075 176.600 0.068 0.000 0.943 99 E CA -1.706 54.745 56.400 0.085 0.000 0.806 99 E CB 0.844 30.566 29.700 0.037 0.000 1.286 99 E HN 0.360 nan 8.360 nan 0.000 0.424 100 P HA 0.452 nan 4.420 nan 0.000 0.338 100 P C 0.670 177.976 177.300 0.010 0.000 1.417 100 P CA 0.944 64.064 63.100 0.034 0.000 0.868 100 P CB -0.435 31.286 31.700 0.034 0.000 2.131 101 G N -0.162 108.643 108.800 0.009 0.000 3.138 101 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.685 101 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.685 101 G C -2.602 172.293 174.900 -0.009 0.000 0.995 101 G CA -0.663 44.437 45.100 0.001 0.000 0.849 101 G HN 0.446 nan 8.290 nan 0.000 0.537 102 P HA 0.207 nan 4.420 nan 0.000 0.264 102 P C -1.638 175.651 177.300 -0.019 0.000 1.173 102 P CA -0.221 62.876 63.100 -0.005 0.000 0.761 102 P CB -0.095 31.611 31.700 0.010 0.000 0.794 103 P HA -0.153 nan 4.420 nan 0.000 0.267 103 P C -0.329 176.947 177.300 -0.040 0.000 1.145 103 P CA 1.033 64.109 63.100 -0.040 0.000 0.753 103 P CB 0.237 31.924 31.700 -0.022 0.000 0.748 104 D N 0.883 121.246 120.400 -0.063 0.000 2.467 104 D HA 0.142 4.782 4.640 -0.000 0.000 0.245 104 D C 0.795 177.061 176.300 -0.058 0.000 1.038 104 D CA -0.738 53.223 54.000 -0.065 0.000 1.038 104 D CB 1.039 41.780 40.800 -0.098 0.000 1.278 104 D HN 0.368 nan 8.370 nan 0.000 0.564 105 E N -0.347 119.823 120.200 -0.051 0.000 2.301 105 E HA -0.314 4.036 4.350 -0.000 0.000 0.224 105 E C 1.347 177.925 176.600 -0.037 0.000 1.092 105 E CA 2.011 58.387 56.400 -0.039 0.000 0.913 105 E CB 0.040 29.716 29.700 -0.040 0.000 0.776 105 E HN 0.368 nan 8.360 nan 0.000 0.465 106 N N -0.545 118.122 118.700 -0.055 0.000 2.132 106 N HA -0.072 4.668 4.740 -0.000 0.000 0.187 106 N C 1.785 177.282 175.510 -0.022 0.000 1.038 106 N CA 1.144 54.173 53.050 -0.035 0.000 0.846 106 N CB -0.503 37.957 38.487 -0.046 0.000 1.012 106 N HN 0.175 nan 8.380 nan 0.000 0.429 107 A N 1.640 124.436 122.820 -0.040 0.000 1.940 107 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 107 A C 2.329 179.907 177.584 -0.010 0.000 1.176 107 A CA 0.998 53.020 52.037 -0.025 0.000 0.631 107 A CB -0.739 18.232 19.000 -0.048 0.000 0.814 107 A HN 0.205 nan 8.150 nan 0.000 0.446 108 I N -0.877 119.685 120.570 -0.012 0.000 2.252 108 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 108 I C 2.616 178.734 176.117 0.002 0.000 1.102 108 I CA 1.631 62.931 61.300 0.000 0.000 1.385 108 I CB -0.270 37.729 38.000 -0.001 0.000 1.064 108 I HN 0.492 nan 8.210 nan 0.000 0.414 109 E N 1.158 121.355 120.200 -0.004 0.000 2.058 109 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 109 E C 2.384 178.983 176.600 -0.001 0.000 0.997 109 E CA 1.340 57.738 56.400 -0.004 0.000 0.801 109 E CB -0.040 29.656 29.700 -0.007 0.000 0.746 109 E HN 0.430 nan 8.360 nan 0.000 0.450 110 L N 0.454 121.679 121.223 0.004 0.000 1.989 110 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 110 L C 2.715 179.592 176.870 0.012 0.000 1.071 110 L CA 1.415 56.260 54.840 0.008 0.000 0.749 110 L CB -0.525 41.541 42.059 0.013 0.000 0.890 110 L HN 0.183 nan 8.230 nan 0.000 0.431 111 A N 0.104 122.934 122.820 0.018 0.000 1.873 111 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 111 A C 2.365 179.961 177.584 0.020 0.000 1.193 111 A CA 1.954 54.008 52.037 0.027 0.000 0.629 111 A CB -0.588 18.434 19.000 0.037 0.000 0.826 111 A HN 0.364 nan 8.150 nan 0.000 0.447 112 R N -0.897 119.611 120.500 0.013 0.000 2.092 112 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 112 R C 2.005 178.305 176.300 0.000 0.000 1.119 112 R CA 1.287 57.391 56.100 0.007 0.000 0.970 112 R CB -0.519 29.784 30.300 0.004 0.000 0.864 112 R HN 0.404 nan 8.270 nan 0.000 0.440 113 V N 0.445 120.357 119.914 -0.003 0.000 2.358 113 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 113 V C 2.305 178.396 176.094 -0.004 0.000 1.047 113 V CA 1.452 63.745 62.300 -0.012 0.000 1.035 113 V CB -0.189 31.622 31.823 -0.019 0.000 0.658 113 V HN 0.108 nan 8.190 nan 0.000 0.452 114 V N 0.353 120.271 119.914 0.006 0.000 2.295 114 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 114 V C 2.424 178.527 176.094 0.014 0.000 1.049 114 V CA 2.372 64.681 62.300 0.015 0.000 1.024 114 V CB -0.673 31.164 31.823 0.025 0.000 0.648 114 V HN 0.701 nan 8.190 nan 0.000 0.447 115 D N 0.142 120.549 120.400 0.011 0.000 2.106 115 D HA -0.259 4.381 4.640 -0.000 0.000 0.191 115 D C 2.329 178.628 176.300 -0.001 0.000 0.997 115 D CA 1.811 55.813 54.000 0.003 0.000 0.834 115 D CB -0.033 40.768 40.800 0.001 0.000 0.956 115 D HN 0.362 nan 8.370 nan 0.000 0.448 116 R N -0.094 120.405 120.500 -0.002 0.000 2.120 116 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 116 R C 2.474 178.775 176.300 0.001 0.000 1.123 116 R CA 1.395 57.492 56.100 -0.004 0.000 0.975 116 R CB -0.066 30.228 30.300 -0.010 0.000 0.866 116 R HN 0.249 nan 8.270 nan 0.000 0.446 117 S N -0.223 115.481 115.700 0.006 0.000 2.528 117 S HA 0.080 4.550 4.470 -0.000 0.000 0.219 117 S C 1.810 176.436 174.600 0.042 0.000 0.985 117 S CA 0.183 58.395 58.200 0.019 0.000 0.914 117 S CB 0.036 63.244 63.200 0.013 0.000 0.776 117 S HN 0.171 nan 8.310 nan 0.000 0.526 118 L N 0.593 121.834 121.223 0.030 0.000 2.168 118 L HA 0.243 4.583 4.340 -0.000 0.000 0.203 118 L C 2.995 179.871 176.870 0.010 0.000 1.078 118 L CA 0.784 55.642 54.840 0.029 0.000 0.780 118 L CB -0.324 41.743 42.059 0.014 0.000 0.939 118 L HN 0.256 nan 8.230 nan 0.000 0.451 119 R N 0.347 120.845 120.500 -0.003 0.000 2.062 119 R HA -0.124 4.216 4.340 -0.000 0.000 0.226 119 R C 1.617 177.914 176.300 -0.004 0.000 1.125 119 R CA 1.600 57.689 56.100 -0.018 0.000 0.966 119 R CB 0.027 30.311 30.300 -0.027 0.000 0.861 119 R HN 0.249 nan 8.270 nan 0.000 0.433 120 D N -0.124 120.282 120.400 0.009 0.000 2.317 120 D HA -0.080 4.560 4.640 -0.000 0.000 0.211 120 D C 1.657 177.983 176.300 0.043 0.000 0.966 120 D CA 1.253 55.263 54.000 0.018 0.000 0.876 120 D CB 0.178 40.985 40.800 0.012 0.000 0.927 120 D HN 0.311 nan 8.370 nan 0.000 0.519 121 S N -0.032 115.708 115.700 0.068 0.000 2.558 121 S HA 0.001 4.471 4.470 -0.000 0.000 0.217 121 S C 1.047 175.738 174.600 0.151 0.000 0.975 121 S CA -0.112 58.174 58.200 0.144 0.000 0.912 121 S CB 0.061 63.383 63.200 0.202 0.000 0.776 121 S HN 0.047 nan 8.310 nan 0.000 0.526 122 K N 0.022 120.446 120.400 0.040 0.000 3.016 122 K HA -0.248 4.072 4.320 -0.000 0.000 0.262 122 K C 1.151 177.639 176.600 -0.187 0.000 1.043 122 K CA 0.466 56.724 56.287 -0.048 0.000 0.761 122 K CB -1.832 30.649 32.500 -0.032 0.000 1.230 122 K HN 0.637 nan 8.250 nan 0.000 0.485 123 A N 0.245 122.998 122.820 -0.111 0.000 1.902 123 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 123 A C 0.931 178.379 177.584 -0.227 0.000 1.181 123 A CA 1.074 52.983 52.037 -0.213 0.000 0.623 123 A CB 0.075 19.119 19.000 0.073 0.000 0.818 123 A HN 0.305 nan 8.150 nan 0.000 0.443 124 L N 0.230 121.366 121.223 -0.146 0.000 2.287 124 L HA 0.480 4.820 4.340 -0.000 0.000 0.287 124 L C -1.185 175.603 176.870 -0.137 0.000 1.022 124 L CA -0.683 54.064 54.840 -0.155 0.000 0.814 124 L CB 1.419 43.404 42.059 -0.123 0.000 1.217 124 L HN 0.075 nan 8.230 nan 0.000 0.420 125 D N 4.439 124.753 120.400 -0.144 0.000 2.393 125 D HA 0.156 4.796 4.640 -0.000 0.000 0.232 125 D C 1.051 177.301 176.300 -0.084 0.000 1.192 125 D CA 0.150 54.084 54.000 -0.109 0.000 0.882 125 D CB 0.771 41.508 40.800 -0.106 0.000 1.038 125 D HN 0.650 nan 8.370 nan 0.000 0.499 126 L N 2.424 123.601 121.223 -0.076 0.000 2.291 126 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 126 L C 2.395 179.236 176.870 -0.049 0.000 1.120 126 L CA 1.085 55.884 54.840 -0.069 0.000 0.799 126 L CB -0.385 41.621 42.059 -0.088 0.000 0.925 126 L HN 0.444 nan 8.230 nan 0.000 0.446 127 T N -3.394 111.133 114.554 -0.045 0.000 2.995 127 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 127 T C 1.509 176.199 174.700 -0.018 0.000 1.091 127 T CA 0.653 62.734 62.100 -0.031 0.000 1.128 127 T CB -0.155 68.695 68.868 -0.029 0.000 0.891 127 T HN 0.298 nan 8.240 nan 0.000 0.492 128 K N 0.605 120.993 120.400 -0.021 0.000 2.437 128 K HA 0.352 4.671 4.320 -0.000 0.000 0.198 128 K C 0.826 177.444 176.600 0.030 0.000 1.024 128 K CA -0.029 56.255 56.287 -0.006 0.000 1.148 128 K CB 0.093 32.575 32.500 -0.029 0.000 0.860 128 K HN 0.363 nan 8.250 nan 0.000 0.515 129 L N 1.166 122.418 121.223 0.048 0.000 2.700 129 L HA 0.130 4.470 4.340 -0.000 0.000 0.234 129 L C -0.095 176.867 176.870 0.154 0.000 1.156 129 L CA -0.257 54.673 54.840 0.151 0.000 0.946 129 L CB 0.786 42.918 42.059 0.121 0.000 1.216 129 L HN -0.142 nan 8.230 nan 0.000 0.493 130 V N 0.763 120.715 119.914 0.064 0.000 2.488 130 V HA 0.144 4.264 4.120 -0.000 0.000 0.277 130 V C 1.111 177.201 176.094 -0.007 0.000 1.046 130 V CA 0.016 62.321 62.300 0.008 0.000 0.986 130 V CB 1.452 33.272 31.823 -0.006 0.000 0.989 130 V HN 0.177 nan 8.190 nan 0.000 0.475 131 I N 3.008 123.529 120.570 -0.082 0.000 3.716 131 I HA 0.235 4.405 4.170 -0.000 0.000 0.229 131 I C 1.361 177.438 176.117 -0.067 0.000 1.022 131 I CA 0.713 61.951 61.300 -0.102 0.000 1.503 131 I CB -0.211 37.647 38.000 -0.237 0.000 1.378 131 I HN 0.666 nan 8.210 nan 0.000 0.449 132 E N 2.907 123.059 120.200 -0.079 0.000 2.115 132 E HA 0.380 4.730 4.350 -0.000 0.000 0.282 132 E C -2.545 174.029 176.600 -0.043 0.000 0.987 132 E CA -2.319 54.050 56.400 -0.051 0.000 0.797 132 E CB -0.405 29.265 29.700 -0.049 0.000 1.086 132 E HN 0.120 nan 8.360 nan 0.000 0.397 133 P HA 0.129 nan 4.420 nan 0.000 0.264 133 P C 1.297 178.585 177.300 -0.020 0.000 1.183 133 P CA 1.798 64.884 63.100 -0.022 0.000 0.763 133 P CB 1.062 32.753 31.700 -0.015 0.000 0.807 134 G N 1.437 110.227 108.800 -0.017 0.000 2.382 134 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.259 134 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.259 134 G C 1.278 176.171 174.900 -0.012 0.000 1.009 134 G CA 1.149 46.243 45.100 -0.010 0.000 0.625 134 G HN 0.804 nan 8.290 nan 0.000 0.541 135 K N -0.547 119.839 120.400 -0.024 0.000 2.141 135 K HA 0.693 5.013 4.320 -0.000 0.000 0.202 135 K C 1.368 177.942 176.600 -0.043 0.000 1.045 135 K CA 2.110 58.379 56.287 -0.029 0.000 0.971 135 K CB -0.093 32.388 32.500 -0.032 0.000 0.795 135 K HN 2.099 nan 8.250 nan 0.000 0.459 136 S N -0.593 115.067 115.700 -0.067 0.000 2.566 136 S HA 0.597 5.067 4.470 -0.000 0.000 0.273 136 S C -0.557 173.957 174.600 -0.142 0.000 1.157 136 S CA -0.121 58.015 58.200 -0.107 0.000 0.938 136 S CB 0.862 63.977 63.200 -0.142 0.000 1.087 136 S HN 1.095 nan 8.310 nan 0.000 0.474 137 V N -0.753 119.075 119.914 -0.144 0.000 3.141 137 V HA 0.805 4.925 4.120 -0.000 0.000 0.312 137 V C -1.155 174.848 176.094 -0.153 0.000 1.157 137 V CA -1.542 60.678 62.300 -0.134 0.000 1.041 137 V CB 0.854 32.648 31.823 -0.048 0.000 1.071 137 V HN 0.982 nan 8.190 nan 0.000 0.441 138 W N 0.363 121.648 121.300 -0.025 0.000 2.287 138 W HA 0.602 5.262 4.660 -0.000 0.000 0.313 138 W C 0.336 176.820 176.519 -0.059 0.000 1.267 138 W CA 0.036 57.370 57.345 -0.019 0.000 1.201 138 W CB 1.406 30.852 29.460 -0.023 0.000 1.196 138 W HN 0.611 nan 8.180 nan 0.000 0.536 139 T N 3.305 118.006 114.554 0.245 0.000 2.749 139 T HA 0.307 4.657 4.350 -0.000 0.000 0.287 139 T C -0.470 174.229 174.700 -0.001 0.000 0.970 139 T CA -0.602 61.499 62.100 0.002 0.000 0.980 139 T CB 0.785 69.592 68.868 -0.102 0.000 0.924 139 T HN 0.052 nan 8.240 nan 0.000 0.456 140 V N 4.676 124.516 119.914 -0.122 0.000 2.320 140 V HA 0.253 4.373 4.120 -0.000 0.000 0.265 140 V C -0.601 175.418 176.094 -0.125 0.000 1.048 140 V CA -0.997 61.263 62.300 -0.067 0.000 0.865 140 V CB -0.009 31.771 31.823 -0.072 0.000 1.043 140 V HN 0.840 nan 8.190 nan 0.000 0.474 141 W N 5.611 126.938 121.300 0.044 0.000 2.358 141 W HA 0.522 5.182 4.660 -0.000 0.000 0.307 141 W C -0.187 176.353 176.519 0.035 0.000 1.203 141 W CA -0.467 56.906 57.345 0.047 0.000 1.279 141 W CB 0.867 30.362 29.460 0.058 0.000 1.264 141 W HN 0.349 nan 8.180 nan 0.000 0.474 142 L N 5.538 126.896 121.223 0.224 0.000 2.272 142 L HA 0.437 4.777 4.340 -0.000 0.000 0.289 142 L C -0.684 176.307 176.870 0.202 0.000 1.032 142 L CA -0.283 54.655 54.840 0.163 0.000 0.810 142 L CB 0.618 42.733 42.059 0.093 0.000 1.205 142 L HN 0.299 nan 8.230 nan 0.000 0.422 143 D N 4.989 125.501 120.400 0.186 0.000 2.481 143 D HA 0.342 4.981 4.640 -0.000 0.000 0.246 143 D C -1.000 175.445 176.300 0.242 0.000 1.109 143 D CA -0.141 53.996 54.000 0.228 0.000 0.845 143 D CB 2.490 43.401 40.800 0.185 0.000 1.160 143 D HN 0.228 nan 8.370 nan 0.000 0.534 144 V N 3.510 123.601 119.914 0.295 0.000 2.384 144 V HA 0.247 4.367 4.120 -0.000 0.000 0.287 144 V C -0.934 175.381 176.094 0.368 0.000 1.020 144 V CA -0.621 61.832 62.300 0.255 0.000 0.850 144 V CB 0.910 32.815 31.823 0.137 0.000 0.987 144 V HN 0.386 nan 8.190 nan 0.000 0.436 145 Y N 3.383 123.709 120.300 0.043 0.000 2.328 145 Y HA 0.520 5.070 4.550 -0.000 0.000 0.336 145 Y C 0.102 176.025 175.900 0.038 0.000 0.960 145 Y CA -1.014 57.115 58.100 0.049 0.000 1.134 145 Y CB 2.100 40.590 38.460 0.050 0.000 1.166 145 Y HN 0.388 nan 8.280 nan 0.000 0.464 146 V N 6.324 126.294 119.914 0.093 0.000 2.385 146 V HA 0.133 4.253 4.120 -0.000 0.000 0.269 146 V C 0.746 176.896 176.094 0.094 0.000 1.043 146 V CA -0.031 62.313 62.300 0.074 0.000 0.906 146 V CB 0.746 32.612 31.823 0.072 0.000 0.995 146 V HN 0.811 nan 8.190 nan 0.000 0.467 147 L N 2.089 123.352 121.223 0.068 0.000 2.470 147 L HA 0.444 4.784 4.340 -0.000 0.000 0.219 147 L C 0.215 177.113 176.870 0.046 0.000 1.071 147 L CA 0.521 55.402 54.840 0.068 0.000 0.850 147 L CB 0.332 42.420 42.059 0.049 0.000 1.040 147 L HN 0.546 nan 8.230 nan 0.000 0.475 148 D N -0.964 119.449 120.400 0.021 0.000 2.763 148 D HA 0.182 4.822 4.640 -0.000 0.000 0.235 148 D C -1.595 174.700 176.300 -0.008 0.000 1.334 148 D CA -0.434 53.574 54.000 0.012 0.000 0.950 148 D CB 1.380 42.177 40.800 -0.006 0.000 1.433 148 D HN -0.100 nan 8.370 nan 0.000 0.580 149 Y N 2.138 122.356 120.300 -0.136 0.000 2.556 149 Y HA 0.454 5.004 4.550 -0.000 0.000 0.352 149 Y C 1.291 177.069 175.900 -0.204 0.000 1.006 149 Y CA 0.024 57.995 58.100 -0.214 0.000 1.277 149 Y CB 1.081 39.266 38.460 -0.458 0.000 1.136 149 Y HN 0.552 nan 8.280 nan 0.000 0.523 150 G N 2.812 111.532 108.800 -0.134 0.000 3.159 150 G HA2 0.425 4.385 3.960 -0.000 0.000 0.232 150 G HA3 0.425 4.385 3.960 -0.000 0.000 0.232 150 G C 0.390 175.257 174.900 -0.055 0.000 1.116 150 G CA 0.195 45.263 45.100 -0.053 0.000 0.767 150 G HN 1.125 nan 8.290 nan 0.000 0.547 151 G N 0.230 108.930 108.800 -0.166 0.000 2.663 151 G HA2 0.182 4.142 3.960 -0.000 0.000 0.686 151 G HA3 0.182 4.142 3.960 -0.000 0.000 0.686 151 G C -0.062 174.733 174.900 -0.174 0.000 1.246 151 G CA 0.074 45.120 45.100 -0.089 0.000 0.795 151 G HN 1.276 nan 8.290 nan 0.000 0.627 152 N N -1.166 117.469 118.700 -0.107 0.000 2.671 152 N HA -0.166 4.574 4.740 -0.000 0.000 0.261 152 N C 1.315 176.745 175.510 -0.133 0.000 1.053 152 N CA 1.646 54.645 53.050 -0.084 0.000 0.732 152 N CB -0.857 37.599 38.487 -0.052 0.000 0.887 152 N HN 1.432 nan 8.380 nan 0.000 0.546 153 V N 0.543 120.325 119.914 -0.221 0.000 2.453 153 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 153 V C 2.318 178.356 176.094 -0.094 0.000 1.048 153 V CA 1.484 63.642 62.300 -0.237 0.000 1.049 153 V CB -0.480 31.131 31.823 -0.354 0.000 0.672 153 V HN 0.580 nan 8.190 nan 0.000 0.457 154 L N 0.927 122.120 121.223 -0.050 0.000 2.013 154 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 154 L C 2.055 178.931 176.870 0.009 0.000 1.073 154 L CA 2.277 57.110 54.840 -0.012 0.000 0.753 154 L CB -0.978 41.079 42.059 -0.003 0.000 0.890 154 L HN 0.321 nan 8.230 nan 0.000 0.432 155 D N -0.191 120.228 120.400 0.032 0.000 2.117 155 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 155 D C 2.190 178.515 176.300 0.041 0.000 0.987 155 D CA 1.554 55.598 54.000 0.073 0.000 0.829 155 D CB -0.343 40.558 40.800 0.169 0.000 0.961 155 D HN 0.517 nan 8.370 nan 0.000 0.460 156 A N 0.002 122.831 122.820 0.014 0.000 2.015 156 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 156 A C 2.394 179.969 177.584 -0.015 0.000 1.163 156 A CA 0.960 52.989 52.037 -0.013 0.000 0.646 156 A CB -0.713 18.262 19.000 -0.042 0.000 0.806 156 A HN 0.333 nan 8.150 nan 0.000 0.448 157 C N -1.509 117.786 119.300 -0.007 0.000 2.518 157 C HA -0.040 4.420 4.460 -0.000 0.000 0.279 157 C C 2.983 177.985 174.990 0.020 0.000 1.279 157 C CA 1.364 60.387 59.018 0.009 0.000 1.703 157 C CB -1.329 26.419 27.740 0.012 0.000 2.072 157 C HN 0.629 nan 8.230 nan 0.000 0.487 158 T N 2.111 116.678 114.554 0.022 0.000 2.624 158 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 158 T C 1.675 176.391 174.700 0.026 0.000 1.041 158 T CA 1.673 63.791 62.100 0.031 0.000 1.159 158 T CB -0.466 68.424 68.868 0.037 0.000 0.863 158 T HN 0.454 nan 8.240 nan 0.000 0.434 159 L N 0.655 121.882 121.223 0.007 0.000 1.994 159 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 159 L C 3.133 179.998 176.870 -0.008 0.000 1.071 159 L CA 1.446 56.277 54.840 -0.015 0.000 0.745 159 L CB -0.849 41.179 42.059 -0.051 0.000 0.892 159 L HN 0.260 nan 8.230 nan 0.000 0.431 160 A N -0.592 122.223 122.820 -0.009 0.000 1.978 160 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 160 A C 2.495 180.097 177.584 0.031 0.000 1.170 160 A CA 2.164 54.202 52.037 0.001 0.000 0.636 160 A CB -0.536 18.465 19.000 0.002 0.000 0.810 160 A HN 0.419 nan 8.150 nan 0.000 0.448 161 S N -0.559 115.165 115.700 0.041 0.000 2.338 161 S HA -0.110 4.360 4.470 -0.000 0.000 0.218 161 S C 1.932 176.575 174.600 0.073 0.000 1.032 161 S CA 1.287 59.520 58.200 0.055 0.000 0.999 161 S CB -0.619 62.612 63.200 0.052 0.000 0.905 161 S HN 0.334 nan 8.310 nan 0.000 0.439 162 V N 2.390 122.356 119.914 0.086 0.000 2.278 162 V HA -0.296 3.824 4.120 -0.000 0.000 0.251 162 V C 2.660 178.873 176.094 0.199 0.000 1.062 162 V CA 1.956 64.347 62.300 0.151 0.000 1.038 162 V CB -1.270 30.629 31.823 0.125 0.000 0.646 162 V HN 0.552 nan 8.190 nan 0.000 0.447 163 A N -0.260 122.623 122.820 0.105 0.000 1.877 163 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 163 A C 2.442 180.092 177.584 0.109 0.000 1.186 163 A CA 2.248 54.340 52.037 0.092 0.000 0.620 163 A CB -0.883 18.133 19.000 0.025 0.000 0.822 163 A HN 0.613 nan 8.150 nan 0.000 0.443 164 A N -0.260 122.607 122.820 0.079 0.000 1.908 164 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 164 A C 2.189 179.802 177.584 0.049 0.000 1.181 164 A CA 1.597 53.671 52.037 0.062 0.000 0.627 164 A CB -0.661 18.371 19.000 0.053 0.000 0.818 164 A HN 0.484 nan 8.150 nan 0.000 0.445 165 L N -2.469 118.784 121.223 0.050 0.000 2.046 165 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 165 L C 2.534 179.357 176.870 -0.079 0.000 1.077 165 L CA 1.492 56.316 54.840 -0.027 0.000 0.747 165 L CB -0.627 41.406 42.059 -0.043 0.000 0.896 165 L HN 0.454 nan 8.230 nan 0.000 0.432 166 Y N -0.495 119.787 120.300 -0.029 0.000 2.421 166 Y HA -0.181 4.369 4.550 -0.000 0.000 0.292 166 Y C 2.472 178.350 175.900 -0.036 0.000 1.136 166 Y CA 1.281 59.363 58.100 -0.030 0.000 1.255 166 Y CB -0.265 38.188 38.460 -0.011 0.000 0.991 166 Y HN 0.269 nan 8.280 nan 0.000 0.552 167 N N -0.338 118.419 118.700 0.095 0.000 2.467 167 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 167 N C -0.244 175.250 175.510 -0.027 0.000 1.106 167 N CA 0.262 53.336 53.050 0.040 0.000 0.892 167 N CB 0.182 38.700 38.487 0.051 0.000 0.969 167 N HN 0.110 nan 8.380 nan 0.000 0.454 168 T N 1.561 116.073 114.554 -0.071 0.000 2.870 168 T HA 0.124 4.474 4.350 -0.000 0.000 0.300 168 T C -0.050 174.527 174.700 -0.205 0.000 0.989 168 T CA 0.252 62.274 62.100 -0.131 0.000 1.139 168 T CB 1.137 69.914 68.868 -0.152 0.000 0.920 168 T HN -0.019 nan 8.240 nan 0.000 0.537 169 K N 2.625 122.862 120.400 -0.272 0.000 2.240 169 K HA 0.499 4.819 4.320 -0.000 0.000 0.271 169 K C -0.562 175.619 176.600 -0.698 0.000 1.018 169 K CA -0.468 55.560 56.287 -0.432 0.000 0.874 169 K CB 1.200 33.432 32.500 -0.447 0.000 1.098 169 K HN 0.333 nan 8.250 nan 0.000 0.458 170 V N 4.195 123.741 119.914 -0.614 0.000 2.686 170 V HA 0.309 4.429 4.120 -0.000 0.000 0.295 170 V C -0.256 175.462 176.094 -0.626 0.000 1.057 170 V CA -0.557 61.354 62.300 -0.650 0.000 1.012 170 V CB 0.373 31.921 31.823 -0.459 0.000 1.006 170 V HN 0.573 nan 8.190 nan 0.000 0.477 171 Y N 0.725 120.963 120.300 -0.104 0.000 2.631 171 Y HA 0.630 5.180 4.550 -0.000 0.000 0.328 171 Y C 0.743 176.736 175.900 0.154 0.000 1.118 171 Y CA -0.856 57.275 58.100 0.052 0.000 1.206 171 Y CB 0.878 39.390 38.460 0.088 0.000 1.337 171 Y HN 0.605 nan 8.280 nan 0.000 0.515 172 K N 0.255 120.850 120.400 0.325 0.000 2.382 172 K HA 0.513 4.833 4.320 -0.000 0.000 0.275 172 K C -0.767 175.969 176.600 0.227 0.000 1.009 172 K CA -0.374 56.044 56.287 0.219 0.000 0.970 172 K CB -0.271 32.318 32.500 0.149 0.000 0.934 172 K HN 0.540 nan 8.250 nan 0.000 0.479 173 V N 0.809 120.824 119.914 0.169 0.000 2.250 173 V HA 0.508 4.628 4.120 -0.000 0.000 0.268 173 V C 0.512 176.635 176.094 0.049 0.000 1.043 173 V CA -0.663 61.704 62.300 0.112 0.000 0.814 173 V CB 0.066 31.941 31.823 0.087 0.000 1.072 173 V HN 0.953 nan 8.190 nan 0.000 0.451 174 E N 2.214 122.439 120.200 0.042 0.000 2.220 174 E HA 0.524 4.874 4.350 -0.000 0.000 0.272 174 E C 0.361 176.962 176.600 0.002 0.000 1.099 174 E CA 0.556 56.970 56.400 0.023 0.000 0.907 174 E CB 0.412 30.126 29.700 0.022 0.000 1.022 174 E HN 1.083 nan 8.360 nan 0.000 0.428 181 S N 0.249 115.936 115.700 -0.020 0.000 2.570 181 S HA 0.854 5.324 4.470 -0.000 0.000 0.286 181 S C -0.481 174.126 174.600 0.011 0.000 1.099 181 S CA -0.168 58.028 58.200 -0.007 0.000 0.913 181 S CB 1.587 64.786 63.200 -0.001 0.000 1.085 181 S HN 1.630 nan 8.310 nan 0.000 0.480 182 V N 2.602 122.536 119.914 0.032 0.000 2.686 182 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 182 V C 0.325 176.449 176.094 0.050 0.000 1.057 182 V CA -1.009 61.345 62.300 0.090 0.000 1.012 182 V CB 1.454 33.368 31.823 0.152 0.000 1.006 182 V HN 0.901 nan 8.190 nan 0.000 0.477 183 N N 2.688 121.429 118.700 0.070 0.000 2.524 183 N HA 0.266 5.006 4.740 -0.000 0.000 0.261 183 N C 0.036 175.491 175.510 -0.092 0.000 0.998 183 N CA -0.569 52.484 53.050 0.005 0.000 0.915 183 N CB 1.117 39.628 38.487 0.040 0.000 1.187 183 N HN 0.643 nan 8.380 nan 0.000 0.507 184 K N 2.055 122.287 120.400 -0.279 0.000 2.551 184 K HA 0.053 4.373 4.320 -0.000 0.000 0.204 184 K C 0.229 176.531 176.600 -0.495 0.000 1.033 184 K CA 0.051 55.879 56.287 -0.765 0.000 1.187 184 K CB -0.014 32.084 32.500 -0.670 0.000 0.900 184 K HN 0.588 nan 8.250 nan 0.000 0.499 185 N N -1.614 117.007 118.700 -0.131 0.000 2.036 185 N HA -0.041 4.699 4.740 -0.000 0.000 0.228 185 N C -0.342 175.231 175.510 0.106 0.000 1.368 185 N CA -0.062 53.004 53.050 0.026 0.000 0.846 185 N CB 0.128 38.611 38.487 -0.006 0.000 1.145 185 N HN 0.033 nan 8.380 nan 0.000 0.502 186 E N 1.078 121.361 120.200 0.138 0.000 2.035 186 E HA 0.515 4.865 4.350 -0.000 0.000 0.271 186 E C -0.596 176.140 176.600 0.226 0.000 0.953 186 E CA -0.770 55.716 56.400 0.143 0.000 0.777 186 E CB 0.711 30.471 29.700 0.100 0.000 1.104 186 E HN 0.199 nan 8.360 nan 0.000 0.408 187 V N 3.825 123.842 119.914 0.172 0.000 2.439 187 V HA 0.003 4.123 4.120 -0.000 0.000 0.271 187 V C 1.594 177.689 176.094 0.002 0.000 1.040 187 V CA -0.040 62.292 62.300 0.053 0.000 1.002 187 V CB 0.995 32.804 31.823 -0.022 0.000 1.000 187 V HN 0.738 nan 8.190 nan 0.000 0.477 188 V N 4.523 124.422 119.914 -0.026 0.000 2.446 188 V HA 0.294 4.414 4.120 -0.000 0.000 0.244 188 V C 1.268 177.331 176.094 -0.052 0.000 1.039 188 V CA 2.016 64.310 62.300 -0.011 0.000 1.045 188 V CB 0.031 31.875 31.823 0.037 0.000 0.681 188 V HN 1.077 nan 8.190 nan 0.000 0.459 189 G N -1.146 107.585 108.800 -0.115 0.000 2.435 189 G HA2 0.301 4.261 3.960 -0.000 0.000 0.228 189 G HA3 0.301 4.261 3.960 -0.000 0.000 0.228 189 G C -1.444 173.353 174.900 -0.173 0.000 1.198 189 G CA -0.640 44.391 45.100 -0.115 0.000 0.948 189 G HN 0.033 nan 8.290 nan 0.000 0.487 190 K N -0.673 119.632 120.400 -0.158 0.000 2.313 190 K HA 0.654 4.974 4.320 -0.000 0.000 0.235 190 K C -1.010 175.457 176.600 -0.223 0.000 1.035 190 K CA -0.943 55.230 56.287 -0.190 0.000 0.868 190 K CB 2.172 34.584 32.500 -0.146 0.000 1.232 190 K HN 0.213 nan 8.250 nan 0.000 0.459 191 L N 3.050 124.117 121.223 -0.261 0.000 2.456 191 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 191 L C -1.902 174.817 176.870 -0.251 0.000 1.189 191 L CA -1.448 53.229 54.840 -0.272 0.000 0.846 191 L CB -0.170 41.716 42.059 -0.289 0.000 1.111 191 L HN 0.392 nan 8.230 nan 0.000 0.475 192 P HA 0.095 nan 4.420 nan 0.000 0.252 192 P C -0.888 176.284 177.300 -0.212 0.000 1.694 192 P CA 0.102 63.100 63.100 -0.170 0.000 1.163 192 P CB -0.256 31.373 31.700 -0.119 0.000 1.934 193 L N 2.975 124.033 121.223 -0.275 0.000 2.282 193 L HA 0.311 4.651 4.340 -0.000 0.000 0.288 193 L C 1.645 178.374 176.870 -0.235 0.000 1.033 193 L CA -0.588 54.056 54.840 -0.327 0.000 0.807 193 L CB 0.985 42.660 42.059 -0.640 0.000 1.209 193 L HN 0.052 nan 8.230 nan 0.000 0.423 194 N N 2.160 120.667 118.700 -0.323 0.000 2.171 194 N HA -0.046 4.694 4.740 -0.000 0.000 0.184 194 N C -0.711 174.646 175.510 -0.255 0.000 1.021 194 N CA 1.137 53.942 53.050 -0.408 0.000 0.854 194 N CB 0.262 38.288 38.487 -0.768 0.000 0.994 194 N HN 0.563 nan 8.380 nan 0.000 0.426 195 Y N -2.881 117.498 120.300 0.133 0.000 2.732 195 Y HA 0.485 5.035 4.550 -0.000 0.000 0.342 195 Y C -3.036 173.005 175.900 0.235 0.000 1.203 195 Y CA -2.562 55.646 58.100 0.180 0.000 1.092 195 Y CB 0.011 38.526 38.460 0.091 0.000 1.345 195 Y HN -0.194 nan 8.280 nan 0.000 0.458 196 P HA 0.440 nan 4.420 nan 0.000 0.274 196 P C -0.984 176.465 177.300 0.248 0.000 1.246 196 P CA -0.280 62.977 63.100 0.262 0.000 0.795 196 P CB 2.226 33.918 31.700 -0.014 0.000 1.006 197 V N 0.906 120.927 119.914 0.178 0.000 2.760 197 V HA 0.358 4.478 4.120 -0.000 0.000 0.309 197 V C 0.024 176.174 176.094 0.094 0.000 1.077 197 V CA -0.739 61.647 62.300 0.143 0.000 0.910 197 V CB 2.319 34.238 31.823 0.160 0.000 1.008 197 V HN 0.487 nan 8.190 nan 0.000 0.424 198 V N 1.514 121.487 119.914 0.098 0.000 2.628 198 V HA 0.802 4.922 4.120 -0.000 0.000 0.306 198 V C -0.247 175.925 176.094 0.129 0.000 1.045 198 V CA -0.368 61.983 62.300 0.085 0.000 0.905 198 V CB 1.913 33.767 31.823 0.051 0.000 0.997 198 V HN 0.774 nan 8.190 nan 0.000 0.436 199 T N 5.351 119.969 114.554 0.108 0.000 2.779 199 T HA 0.733 5.083 4.350 -0.000 0.000 0.280 199 T C -0.613 174.201 174.700 0.189 0.000 0.987 199 T CA 0.038 62.214 62.100 0.126 0.000 0.966 199 T CB 1.014 69.923 68.868 0.068 0.000 0.933 199 T HN 0.580 nan 8.240 nan 0.000 0.442 200 I N 2.694 123.426 120.570 0.269 0.000 2.362 200 I HA 0.332 4.501 4.170 -0.000 0.000 0.289 200 I C 0.184 176.471 176.117 0.283 0.000 0.994 200 I CA -0.068 61.435 61.300 0.340 0.000 1.158 200 I CB 1.885 40.125 38.000 0.399 0.000 1.315 200 I HN 0.489 nan 8.210 nan 0.000 0.451 201 S N 5.052 120.871 115.700 0.197 0.000 2.442 201 S HA 0.616 5.085 4.470 -0.000 0.000 0.297 201 S C -0.387 174.266 174.600 0.087 0.000 1.131 201 S CA -0.609 57.659 58.200 0.113 0.000 1.092 201 S CB 1.256 64.486 63.200 0.050 0.000 0.998 201 S HN 0.279 nan 8.310 nan 0.000 0.478 202 V N 2.994 122.982 119.914 0.123 0.000 2.384 202 V HA 0.677 4.797 4.120 -0.000 0.000 0.287 202 V C 0.172 176.305 176.094 0.064 0.000 1.020 202 V CA -0.800 61.557 62.300 0.094 0.000 0.850 202 V CB 1.209 33.132 31.823 0.167 0.000 0.987 202 V HN 0.945 nan 8.190 nan 0.000 0.436 203 A N 4.365 127.204 122.820 0.032 0.000 2.290 203 A HA 0.703 5.023 4.320 -0.000 0.000 0.310 203 A C -0.075 177.542 177.584 0.056 0.000 1.202 203 A CA -0.673 51.391 52.037 0.044 0.000 0.837 203 A CB 0.703 19.731 19.000 0.046 0.000 1.139 203 A HN 0.876 nan 8.150 nan 0.000 0.509 204 K N 2.633 123.074 120.400 0.068 0.000 2.263 204 K HA 0.472 4.792 4.320 -0.000 0.000 0.282 204 K C -1.335 175.332 176.600 0.111 0.000 1.089 204 K CA -0.023 56.311 56.287 0.079 0.000 0.907 204 K CB 0.555 33.090 32.500 0.060 0.000 1.148 204 K HN 0.307 nan 8.250 nan 0.000 0.470 205 V N 5.130 125.149 119.914 0.175 0.000 2.384 205 V HA 0.223 4.343 4.120 -0.000 0.000 0.287 205 V C 0.489 176.742 176.094 0.266 0.000 1.020 205 V CA -0.406 62.039 62.300 0.241 0.000 0.850 205 V CB 0.698 32.760 31.823 0.399 0.000 0.987 205 V HN 1.140 nan 8.190 nan 0.000 0.436 206 D N 3.551 124.053 120.400 0.170 0.000 4.134 206 D HA -0.313 4.327 4.640 -0.000 0.000 0.141 206 D C 1.489 177.805 176.300 0.026 0.000 0.779 206 D CA 2.436 56.508 54.000 0.119 0.000 1.126 206 D CB -0.309 40.617 40.800 0.211 0.000 0.523 206 D HN 0.792 nan 8.370 nan 0.000 0.513 207 K N -0.640 119.693 120.400 -0.112 0.000 2.358 207 K HA 0.178 4.498 4.320 -0.000 0.000 0.200 207 K C 0.067 176.455 176.600 -0.354 0.000 1.030 207 K CA -0.205 55.915 56.287 -0.278 0.000 1.097 207 K CB 0.257 32.517 32.500 -0.400 0.000 0.862 207 K HN 0.389 nan 8.250 nan 0.000 0.534 208 Y N 1.386 121.727 120.300 0.068 0.000 2.403 208 Y HA 0.432 4.982 4.550 -0.000 0.000 0.323 208 Y C 0.115 176.000 175.900 -0.026 0.000 1.226 208 Y CA -1.163 56.945 58.100 0.014 0.000 1.235 208 Y CB 1.145 39.612 38.460 0.011 0.000 1.248 208 Y HN -0.168 nan 8.280 nan 0.000 0.489 209 L N 2.243 123.517 121.223 0.086 0.000 2.334 209 L HA 0.725 5.065 4.340 -0.000 0.000 0.276 209 L C -1.110 175.713 176.870 -0.078 0.000 1.014 209 L CA -1.023 53.826 54.840 0.015 0.000 0.815 209 L CB 1.732 43.803 42.059 0.020 0.000 1.268 209 L HN 0.327 nan 8.230 nan 0.000 0.428 210 V N 3.271 123.127 119.914 -0.096 0.000 2.569 210 V HA 0.315 4.435 4.120 -0.000 0.000 0.301 210 V C -0.173 175.847 176.094 -0.123 0.000 1.044 210 V CA -0.648 61.542 62.300 -0.184 0.000 0.874 210 V CB 2.440 34.096 31.823 -0.279 0.000 1.002 210 V HN 0.402 nan 8.190 nan 0.000 0.424 211 V N 3.896 123.719 119.914 -0.152 0.000 2.583 211 V HA 0.316 4.436 4.120 -0.000 0.000 0.287 211 V C 0.414 176.303 176.094 -0.340 0.000 1.051 211 V CA 0.032 62.219 62.300 -0.188 0.000 1.010 211 V CB 1.083 32.807 31.823 -0.165 0.000 0.988 211 V HN 1.138 nan 8.190 nan 0.000 0.478 212 D N 4.097 124.258 120.400 -0.398 0.000 3.278 212 D HA -0.119 4.521 4.640 -0.000 0.000 0.233 212 D C -2.347 173.821 176.300 -0.220 0.000 1.149 212 D CA -0.059 53.675 54.000 -0.442 0.000 0.957 212 D CB 0.030 40.244 40.800 -0.977 0.000 0.913 212 D HN 0.413 nan 8.370 nan 0.000 0.409 213 P HA 0.167 nan 4.420 nan 0.000 0.276 213 P C -0.029 177.259 177.300 -0.019 0.000 1.230 213 P CA -0.245 62.834 63.100 -0.035 0.000 0.776 213 P CB 0.889 32.595 31.700 0.010 0.000 0.888 214 D N 2.652 123.057 120.400 0.008 0.000 2.440 214 D HA 0.001 4.641 4.640 -0.000 0.000 0.269 214 D C 1.266 177.591 176.300 0.042 0.000 1.249 214 D CA -0.492 53.517 54.000 0.014 0.000 1.055 214 D CB -0.236 40.575 40.800 0.017 0.000 1.104 214 D HN 0.066 nan 8.370 nan 0.000 0.561 215 L N 0.001 121.252 121.223 0.047 0.000 2.017 215 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 215 L C 1.620 178.532 176.870 0.070 0.000 1.073 215 L CA 1.934 56.816 54.840 0.069 0.000 0.745 215 L CB -1.010 41.086 42.059 0.061 0.000 0.894 215 L HN 0.384 nan 8.230 nan 0.000 0.432 216 D N -0.487 119.948 120.400 0.059 0.000 2.092 216 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 216 D C 2.034 178.369 176.300 0.059 0.000 0.994 216 D CA 1.588 55.618 54.000 0.051 0.000 0.828 216 D CB 0.042 40.860 40.800 0.031 0.000 0.963 216 D HN 0.492 nan 8.370 nan 0.000 0.450 217 E N 0.683 120.929 120.200 0.077 0.000 2.118 217 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 217 E C 2.074 178.735 176.600 0.103 0.000 0.992 217 E CA 0.778 57.248 56.400 0.117 0.000 0.804 217 E CB 0.029 29.824 29.700 0.158 0.000 0.741 217 E HN 0.371 nan 8.360 nan 0.000 0.458 218 E N 0.195 120.446 120.200 0.086 0.000 2.072 218 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 218 E C 2.202 178.851 176.600 0.082 0.000 0.985 218 E CA 1.368 57.819 56.400 0.086 0.000 0.801 218 E CB -0.026 29.734 29.700 0.101 0.000 0.750 218 E HN 0.227 nan 8.360 nan 0.000 0.452 219 S N 0.867 116.613 115.700 0.078 0.000 2.481 219 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 219 S C 1.964 176.598 174.600 0.057 0.000 0.996 219 S CA 0.810 59.052 58.200 0.069 0.000 0.942 219 S CB -0.502 62.741 63.200 0.073 0.000 0.768 219 S HN 0.428 nan 8.310 nan 0.000 0.520 220 I N -1.194 119.411 120.570 0.058 0.000 4.139 220 I HA 0.392 4.562 4.170 -0.000 0.000 0.335 220 I C 0.739 176.898 176.117 0.071 0.000 1.327 220 I CA -0.828 60.502 61.300 0.051 0.000 1.112 220 I CB -0.012 38.006 38.000 0.029 0.000 1.058 220 I HN 0.230 nan 8.210 nan 0.000 0.396 221 M N 0.741 120.392 119.600 0.085 0.000 2.245 221 M HA 0.239 4.719 4.480 -0.000 0.000 0.330 221 M C -0.005 176.337 176.300 0.070 0.000 1.098 221 M CA 0.404 55.760 55.300 0.093 0.000 1.172 221 M CB 0.737 33.391 32.600 0.091 0.000 1.467 221 M HN -0.082 nan 8.290 nan 0.000 0.454 222 D N 2.088 122.529 120.400 0.068 0.000 2.091 222 D HA 0.232 4.872 4.640 -0.000 0.000 0.199 222 D C 0.399 176.724 176.300 0.042 0.000 0.980 222 D CA 1.719 55.749 54.000 0.050 0.000 0.831 222 D CB 0.050 40.878 40.800 0.046 0.000 0.987 222 D HN 0.753 nan 8.370 nan 0.000 0.460 223 A N -0.765 122.082 122.820 0.044 0.000 2.601 223 A HA 0.560 4.880 4.320 -0.000 0.000 0.291 223 A C -1.354 176.252 177.584 0.036 0.000 1.075 223 A CA -0.871 51.186 52.037 0.033 0.000 0.671 223 A CB 1.500 20.514 19.000 0.023 0.000 1.277 223 A HN 0.054 nan 8.150 nan 0.000 0.417 224 K N 0.422 120.836 120.400 0.023 0.000 2.395 224 K HA 0.881 5.201 4.320 -0.000 0.000 0.247 224 K C -1.526 175.065 176.600 -0.015 0.000 0.973 224 K CA -0.638 55.661 56.287 0.019 0.000 0.828 224 K CB 2.298 34.812 32.500 0.023 0.000 1.272 224 K HN 0.803 nan 8.250 nan 0.000 0.439 225 I N 1.293 121.849 120.570 -0.023 0.000 2.533 225 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 225 I C -1.527 174.468 176.117 -0.203 0.000 1.056 225 I CA -0.464 60.751 61.300 -0.141 0.000 1.057 225 I CB 2.399 40.320 38.000 -0.132 0.000 1.240 225 I HN 0.825 nan 8.210 nan 0.000 0.423 226 S N 6.576 122.054 115.700 -0.369 0.000 2.482 226 S HA 0.657 5.127 4.470 -0.000 0.000 0.303 226 S C -1.042 173.255 174.600 -0.505 0.000 1.091 226 S CA -0.393 57.660 58.200 -0.245 0.000 1.057 226 S CB 1.263 64.398 63.200 -0.109 0.000 1.031 226 S HN 0.380 nan 8.310 nan 0.000 0.485 227 F N 1.120 121.049 119.950 -0.034 0.000 2.507 227 F HA 0.482 5.009 4.527 -0.000 0.000 0.325 227 F C 0.591 176.233 175.800 -0.263 0.000 1.116 227 F CA -0.595 57.288 58.000 -0.195 0.000 0.930 227 F CB 1.843 40.717 39.000 -0.209 0.000 1.146 227 F HN 0.371 nan 8.300 nan 0.000 0.447 228 S N 2.663 118.245 115.700 -0.197 0.000 2.462 228 S HA 0.601 5.071 4.470 -0.000 0.000 0.294 228 S C -1.305 173.111 174.600 -0.307 0.000 1.144 228 S CA -0.544 57.574 58.200 -0.138 0.000 1.088 228 S CB 0.532 63.693 63.200 -0.064 0.000 1.009 228 S HN 0.440 nan 8.310 nan 0.000 0.484 229 Y N 0.791 121.128 120.300 0.062 0.000 2.462 229 Y HA 0.419 4.969 4.550 -0.000 0.000 0.346 229 Y C 0.963 176.848 175.900 -0.024 0.000 0.976 229 Y CA -0.969 57.142 58.100 0.017 0.000 1.044 229 Y CB 1.672 40.134 38.460 0.003 0.000 1.230 229 Y HN 0.646 nan 8.280 nan 0.000 0.455 230 T N -0.941 113.660 114.554 0.078 0.000 2.874 230 T HA 0.244 4.594 4.350 -0.000 0.000 0.281 230 T C -2.123 172.488 174.700 -0.149 0.000 0.994 230 T CA -2.066 59.944 62.100 -0.151 0.000 1.015 230 T CB 1.474 70.099 68.868 -0.405 0.000 1.028 230 T HN 0.324 nan 8.240 nan 0.000 0.523 231 P HA -0.073 nan 4.420 nan 0.000 0.218 231 P C 0.935 178.155 177.300 -0.134 0.000 1.146 231 P CA 0.957 63.968 63.100 -0.148 0.000 0.813 231 P CB -0.003 31.618 31.700 -0.133 0.000 0.778 232 D N -1.760 118.539 120.400 -0.168 0.000 2.363 232 D HA -0.032 4.608 4.640 -0.000 0.000 0.220 232 D C 0.316 176.575 176.300 -0.067 0.000 0.994 232 D CA 0.214 54.151 54.000 -0.106 0.000 0.890 232 D CB -0.352 40.387 40.800 -0.102 0.000 0.906 232 D HN -0.207 nan 8.370 nan 0.000 0.530 233 L N -0.441 120.755 121.223 -0.044 0.000 3.600 233 L HA -0.227 4.113 4.340 -0.000 0.000 0.424 233 L C 0.056 177.002 176.870 0.126 0.000 1.260 233 L CA 0.536 55.388 54.840 0.020 0.000 0.883 233 L CB -1.927 40.070 42.059 -0.103 0.000 1.895 233 L HN 0.072 nan 8.230 nan 0.000 0.827 234 K N 0.425 120.887 120.400 0.103 0.000 2.201 234 K HA 0.570 4.890 4.320 -0.000 0.000 0.278 234 K C 0.457 177.130 176.600 0.122 0.000 1.027 234 K CA -0.722 55.619 56.287 0.091 0.000 0.909 234 K CB 0.656 33.171 32.500 0.024 0.000 1.062 234 K HN 0.240 nan 8.250 nan 0.000 0.465 235 I N 4.136 124.752 120.570 0.076 0.000 2.618 235 I HA -0.066 4.104 4.170 -0.000 0.000 0.284 235 I C 0.720 176.801 176.117 -0.059 0.000 1.146 235 I CA 0.057 61.301 61.300 -0.094 0.000 1.425 235 I CB 0.979 38.950 38.000 -0.048 0.000 1.383 235 I HN 0.421 nan 8.210 nan 0.000 0.562 236 V N 5.143 124.996 119.914 -0.101 0.000 3.337 236 V HA 0.488 4.608 4.120 -0.000 0.000 0.307 236 V C 0.270 176.338 176.094 -0.044 0.000 1.505 236 V CA 0.405 62.684 62.300 -0.035 0.000 1.072 236 V CB 0.699 32.528 31.823 0.010 0.000 0.929 236 V HN 0.960 nan 8.190 nan 0.000 0.455 237 G N 0.676 109.426 108.800 -0.083 0.000 2.503 237 G HA2 0.494 4.454 3.960 -0.000 0.000 0.305 237 G HA3 0.494 4.454 3.960 -0.000 0.000 0.305 237 G C -1.618 173.200 174.900 -0.136 0.000 1.575 237 G CA -0.477 44.574 45.100 -0.082 0.000 0.890 237 G HN 0.085 nan 8.290 nan 0.000 0.612 238 I N 0.528 121.005 120.570 -0.155 0.000 2.582 238 I HA 0.597 4.767 4.170 -0.000 0.000 0.292 238 I C -0.648 175.328 176.117 -0.233 0.000 1.066 238 I CA -0.903 60.223 61.300 -0.289 0.000 1.053 238 I CB 2.683 40.514 38.000 -0.283 0.000 1.241 238 I HN 0.440 nan 8.210 nan 0.000 0.421 239 Q N 5.462 125.091 119.800 -0.284 0.000 2.350 239 Q HA 0.291 4.631 4.340 -0.000 0.000 0.255 239 Q C -1.130 174.761 176.000 -0.181 0.000 0.951 239 Q CA -0.597 55.098 55.803 -0.180 0.000 0.751 239 Q CB 1.683 30.349 28.738 -0.120 0.000 1.296 239 Q HN 0.485 nan 8.270 nan 0.000 0.453 240 K N 1.812 122.128 120.400 -0.139 0.000 2.237 240 K HA 0.572 4.892 4.320 -0.000 0.000 0.270 240 K C -0.947 175.618 176.600 -0.057 0.000 1.015 240 K CA 0.062 56.291 56.287 -0.096 0.000 0.949 240 K CB 0.921 33.382 32.500 -0.066 0.000 0.976 240 K HN 0.597 nan 8.250 nan 0.000 0.472 241 S N 0.638 116.316 115.700 -0.036 0.000 2.533 241 S HA 0.708 5.178 4.470 -0.000 0.000 0.271 241 S C -1.408 173.194 174.600 0.002 0.000 1.143 241 S CA 0.223 58.413 58.200 -0.015 0.000 0.891 241 S CB 1.567 64.759 63.200 -0.013 0.000 1.105 241 S HN 1.068 nan 8.310 nan 0.000 0.468 242 G N 3.011 111.817 108.800 0.010 0.000 2.539 242 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.686 242 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.686 242 G C 0.102 175.011 174.900 0.015 0.000 1.258 242 G CA -0.082 45.030 45.100 0.020 0.000 0.846 242 G HN 0.718 nan 8.290 nan 0.000 0.647 243 K N 0.198 120.609 120.400 0.019 0.000 2.148 243 K HA 0.085 4.405 4.320 -0.000 0.000 0.204 243 K C 1.583 178.192 176.600 0.014 0.000 1.050 243 K CA 1.028 57.324 56.287 0.015 0.000 0.942 243 K CB -0.098 32.411 32.500 0.016 0.000 0.724 243 K HN 0.973 nan 8.250 nan 0.000 0.446 244 G N 1.363 110.174 108.800 0.018 0.000 2.621 244 G HA2 0.251 4.211 3.960 -0.000 0.000 0.271 244 G HA3 0.251 4.211 3.960 -0.000 0.000 0.271 244 G C -0.267 174.642 174.900 0.015 0.000 1.236 244 G CA -0.341 44.770 45.100 0.018 0.000 0.958 244 G HN 0.346 nan 8.290 nan 0.000 0.512 245 S N -1.635 114.074 115.700 0.015 0.000 2.786 245 S HA 0.822 5.292 4.470 -0.000 0.000 0.307 245 S C -0.377 174.233 174.600 0.017 0.000 1.121 245 S CA -0.799 57.409 58.200 0.013 0.000 0.975 245 S CB 1.871 65.077 63.200 0.010 0.000 1.220 245 S HN 0.645 nan 8.310 nan 0.000 0.550 246 M N 1.843 121.453 119.600 0.017 0.000 2.365 246 M HA 0.349 4.829 4.480 -0.000 0.000 0.288 246 M C -0.477 175.835 176.300 0.020 0.000 1.152 246 M CA -0.334 54.979 55.300 0.022 0.000 0.948 246 M CB 2.331 34.948 32.600 0.029 0.000 1.729 246 M HN 1.077 nan 8.290 nan 0.000 0.487 247 S N 2.941 118.651 115.700 0.018 0.000 2.634 247 S HA 0.370 4.840 4.470 -0.000 0.000 0.261 247 S C 0.918 175.531 174.600 0.022 0.000 1.271 247 S CA -0.529 57.679 58.200 0.015 0.000 0.985 247 S CB 0.631 63.835 63.200 0.007 0.000 0.968 247 S HN 0.771 nan 8.310 nan 0.000 0.568 248 L N 0.718 121.952 121.223 0.019 0.000 2.017 248 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 248 L C 2.999 179.885 176.870 0.027 0.000 1.073 248 L CA 1.575 56.429 54.840 0.024 0.000 0.745 248 L CB -0.748 41.321 42.059 0.017 0.000 0.894 248 L HN 0.728 nan 8.230 nan 0.000 0.432 249 Q N -0.391 119.419 119.800 0.017 0.000 2.224 249 Q HA -0.177 4.163 4.340 -0.000 0.000 0.203 249 Q C 1.817 177.828 176.000 0.019 0.000 0.970 249 Q CA 1.131 56.942 55.803 0.014 0.000 0.865 249 Q CB -0.117 28.624 28.738 0.004 0.000 0.922 249 Q HN 0.414 nan 8.270 nan 0.000 0.445 250 D N 0.750 121.163 120.400 0.023 0.000 2.106 250 D HA -0.179 4.461 4.640 -0.000 0.000 0.191 250 D C 1.826 178.163 176.300 0.061 0.000 0.997 250 D CA 1.153 55.172 54.000 0.033 0.000 0.834 250 D CB -0.103 40.716 40.800 0.032 0.000 0.956 250 D HN 0.265 nan 8.370 nan 0.000 0.448 251 I N 0.927 121.544 120.570 0.079 0.000 2.226 251 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 251 I C 2.265 178.451 176.117 0.115 0.000 1.100 251 I CA 0.947 62.329 61.300 0.136 0.000 1.374 251 I CB -0.181 37.896 38.000 0.128 0.000 1.057 251 I HN -0.056 nan 8.210 nan 0.000 0.413 252 D N 0.884 121.320 120.400 0.060 0.000 2.103 252 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 252 D C 2.186 178.480 176.300 -0.010 0.000 0.997 252 D CA 1.841 55.855 54.000 0.022 0.000 0.833 252 D CB -0.122 40.686 40.800 0.014 0.000 0.961 252 D HN 0.367 nan 8.370 nan 0.000 0.447 253 Q N -0.109 119.691 119.800 -0.001 0.000 2.124 253 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 253 Q C 2.274 178.259 176.000 -0.026 0.000 0.977 253 Q CA 1.483 57.276 55.803 -0.016 0.000 0.850 253 Q CB -0.190 28.545 28.738 -0.004 0.000 0.901 253 Q HN 0.327 nan 8.270 nan 0.000 0.429 254 A N 1.624 124.454 122.820 0.018 0.000 1.873 254 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 254 A C 2.019 179.524 177.584 -0.133 0.000 1.193 254 A CA 2.019 54.092 52.037 0.061 0.000 0.629 254 A CB -0.665 18.478 19.000 0.238 0.000 0.826 254 A HN 0.478 nan 8.150 nan 0.000 0.447 255 E N 0.363 120.343 120.200 -0.367 0.000 2.072 255 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 255 E C 1.642 178.015 176.600 -0.378 0.000 0.985 255 E CA 1.832 57.709 56.400 -0.871 0.000 0.801 255 E CB -0.568 28.670 29.700 -0.770 0.000 0.750 255 E HN 0.480 nan 8.360 nan 0.000 0.452 256 N N -0.106 118.473 118.700 -0.202 0.000 2.036 256 N HA -0.143 4.597 4.740 -0.000 0.000 0.195 256 N C 1.686 177.122 175.510 -0.124 0.000 1.037 256 N CA 2.383 55.354 53.050 -0.132 0.000 0.855 256 N CB -0.839 37.599 38.487 -0.082 0.000 1.033 256 N HN 0.383 nan 8.380 nan 0.000 0.423 257 T N 0.462 114.957 114.554 -0.098 0.000 2.701 257 T HA -0.047 4.303 4.350 -0.000 0.000 0.263 257 T C 1.952 176.617 174.700 -0.058 0.000 1.040 257 T CA 1.456 63.518 62.100 -0.062 0.000 1.147 257 T CB -0.687 68.163 68.868 -0.030 0.000 0.865 257 T HN 0.339 nan 8.240 nan 0.000 0.426 258 A N 1.744 124.531 122.820 -0.055 0.000 1.927 258 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 258 A C 2.320 179.873 177.584 -0.053 0.000 1.185 258 A CA 2.305 54.372 52.037 0.050 0.000 0.639 258 A CB -0.686 18.363 19.000 0.082 0.000 0.820 258 A HN 0.443 nan 8.150 nan 0.000 0.451 259 R N -0.090 120.258 120.500 -0.253 0.000 2.057 259 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 259 R C 2.429 178.500 176.300 -0.381 0.000 1.136 259 R CA 1.747 57.479 56.100 -0.612 0.000 0.952 259 R CB -0.293 29.716 30.300 -0.485 0.000 0.848 259 R HN 0.648 nan 8.270 nan 0.000 0.430 260 S N -1.142 114.430 115.700 -0.214 0.000 2.555 260 S HA -0.036 4.434 4.470 -0.000 0.000 0.230 260 S C 1.401 175.941 174.600 -0.100 0.000 0.978 260 S CA 1.177 59.290 58.200 -0.145 0.000 0.934 260 S CB 0.134 63.274 63.200 -0.100 0.000 0.766 260 S HN 0.299 nan 8.310 nan 0.000 0.533 261 T N 2.135 116.642 114.554 -0.078 0.000 2.939 261 T HA 0.304 4.654 4.350 -0.000 0.000 0.254 261 T C 2.288 176.960 174.700 -0.047 0.000 1.041 261 T CA 0.773 62.871 62.100 -0.002 0.000 1.142 261 T CB -0.677 68.260 68.868 0.115 0.000 0.874 261 T HN 0.557 nan 8.240 nan 0.000 0.452 262 A N 1.749 124.499 122.820 -0.116 0.000 1.927 262 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 262 A C 2.523 180.022 177.584 -0.142 0.000 1.185 262 A CA 1.994 53.945 52.037 -0.144 0.000 0.639 262 A CB -1.327 17.455 19.000 -0.363 0.000 0.820 262 A HN 0.367 nan 8.150 nan 0.000 0.451 263 V N -0.116 119.701 119.914 -0.162 0.000 2.255 263 V HA -0.340 3.779 4.120 -0.000 0.000 0.247 263 V C 2.398 178.436 176.094 -0.094 0.000 1.051 263 V CA 2.555 64.781 62.300 -0.124 0.000 1.018 263 V CB -0.952 30.801 31.823 -0.116 0.000 0.641 263 V HN 0.578 nan 8.190 nan 0.000 0.445 264 K N -0.087 120.264 120.400 -0.082 0.000 2.057 264 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 264 K C 2.116 178.662 176.600 -0.091 0.000 1.049 264 K CA 1.562 57.809 56.287 -0.067 0.000 0.931 264 K CB -0.462 32.014 32.500 -0.040 0.000 0.714 264 K HN 0.281 nan 8.250 nan 0.000 0.440 265 L N 1.139 122.282 121.223 -0.134 0.000 2.056 265 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 265 L C 1.898 178.687 176.870 -0.134 0.000 1.078 265 L CA 1.377 56.094 54.840 -0.205 0.000 0.749 265 L CB -0.208 41.641 42.059 -0.351 0.000 0.901 265 L HN 0.143 nan 8.230 nan 0.000 0.433 266 L N -0.743 120.418 121.223 -0.102 0.000 2.083 266 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 266 L C 2.520 179.348 176.870 -0.070 0.000 1.083 266 L CA 1.533 56.328 54.840 -0.076 0.000 0.752 266 L CB -0.313 41.706 42.059 -0.067 0.000 0.899 266 L HN 0.359 nan 8.230 nan 0.000 0.433 267 E N -0.253 119.905 120.200 -0.069 0.000 2.106 267 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 267 E C 2.110 178.677 176.600 -0.054 0.000 0.984 267 E CA 1.037 57.401 56.400 -0.061 0.000 0.806 267 E CB 0.130 29.796 29.700 -0.058 0.000 0.750 267 E HN 0.350 nan 8.360 nan 0.000 0.458 268 E N -0.282 119.890 120.200 -0.047 0.000 2.112 268 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 268 E C 2.032 178.671 176.600 0.065 0.000 0.979 268 E CA 0.482 56.874 56.400 -0.012 0.000 0.814 268 E CB 0.046 29.742 29.700 -0.006 0.000 0.762 268 E HN 0.204 nan 8.360 nan 0.000 0.460 269 L N 1.652 122.884 121.223 0.015 0.000 2.046 269 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 269 L C 1.918 178.784 176.870 -0.007 0.000 1.077 269 L CA 1.848 56.699 54.840 0.019 0.000 0.747 269 L CB -0.198 41.828 42.059 -0.056 0.000 0.896 269 L HN -0.085 nan 8.230 nan 0.000 0.432 270 K N -0.457 119.908 120.400 -0.058 0.000 2.097 270 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 270 K C 2.113 178.670 176.600 -0.072 0.000 1.049 270 K CA 1.589 57.821 56.287 -0.092 0.000 0.933 270 K CB -0.128 32.318 32.500 -0.089 0.000 0.717 270 K HN 0.336 nan 8.250 nan 0.000 0.442 271 K N -0.100 120.255 120.400 -0.074 0.000 2.097 271 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 271 K C 1.929 178.437 176.600 -0.154 0.000 1.049 271 K CA 1.530 57.741 56.287 -0.126 0.000 0.933 271 K CB -0.170 32.223 32.500 -0.177 0.000 0.717 271 K HN 0.277 nan 8.250 nan 0.000 0.442 272 H N 0.036 119.071 119.070 -0.058 0.000 2.423 272 H HA 0.003 4.559 4.556 -0.000 0.000 0.297 272 H C 1.635 176.934 175.328 -0.047 0.000 1.075 272 H CA 1.091 57.112 56.048 -0.046 0.000 1.342 272 H CB 0.148 29.883 29.762 -0.046 0.000 1.395 272 H HN 0.045 nan 8.280 nan 0.000 0.530 273 L N -1.233 120.008 121.223 0.030 0.000 2.446 273 L HA 0.212 4.552 4.340 -0.000 0.000 0.219 273 L C 0.763 177.617 176.870 -0.028 0.000 1.116 273 L CA 0.348 55.173 54.840 -0.025 0.000 0.844 273 L CB 0.239 42.206 42.059 -0.154 0.000 0.970 273 L HN 0.416 nan 8.230 nan 0.000 0.457 274 G N 1.715 110.492 108.800 -0.039 0.000 2.643 274 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.280 274 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.280 274 G C 0.203 175.080 174.900 -0.039 0.000 1.120 274 G CA -0.143 44.937 45.100 -0.034 0.000 1.165 274 G HN 0.276 nan 8.290 nan 0.000 0.540 275 I N 0.000 120.537 120.570 -0.055 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 275 I CA 0.000 61.262 61.300 -0.064 0.000 1.566 275 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494