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 3q08_1_C DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.665 176.600 0.109 0.000 0.988 8 K CA 0.000 56.324 56.287 0.061 0.000 0.838 8 K CB 0.000 32.524 32.500 0.040 0.000 1.064 9 I N 3.265 123.890 120.570 0.090 0.000 2.468 9 I HA 0.271 4.403 4.170 -0.064 0.000 0.284 9 I C -0.743 175.404 176.117 0.049 0.000 1.038 9 I CA -0.468 60.893 61.300 0.102 0.000 1.083 9 I CB 1.800 39.834 38.000 0.055 0.000 1.223 9 I HN 0.451 nan 8.210 nan 0.000 0.443 10 E N 5.417 125.652 120.200 0.059 0.000 2.179 10 E HA 0.306 4.618 4.350 -0.064 0.000 0.275 10 E C 0.576 177.183 176.600 0.013 0.000 0.945 10 E CA -0.583 55.834 56.400 0.029 0.000 0.792 10 E CB 2.645 32.365 29.700 0.034 0.000 1.125 10 E HN 0.497 nan 8.360 nan 0.000 0.397 11 R N 2.747 123.242 120.500 -0.007 0.000 2.083 11 R HA -0.154 4.148 4.340 -0.064 0.000 0.237 11 R C 1.875 178.169 176.300 -0.011 0.000 1.137 11 R CA 2.142 58.229 56.100 -0.023 0.000 0.951 11 R CB -0.542 29.742 30.300 -0.027 0.000 0.851 11 R HN 0.711 nan 8.270 nan 0.000 0.434 12 G N -0.969 107.832 108.800 0.003 0.000 2.450 12 G HA2 -0.231 3.690 3.960 -0.064 0.000 0.220 12 G HA3 -0.231 3.690 3.960 -0.064 0.000 0.220 12 G C 1.178 176.089 174.900 0.018 0.000 1.130 12 G CA 1.322 46.427 45.100 0.010 0.000 0.760 12 G HN 0.409 nan 8.290 nan 0.000 0.557 13 T N 0.442 115.014 114.554 0.030 0.000 2.837 13 T HA 0.094 4.405 4.350 -0.064 0.000 0.248 13 T C 2.268 177.003 174.700 0.059 0.000 1.033 13 T CA 0.502 62.633 62.100 0.052 0.000 1.150 13 T CB -0.096 68.819 68.868 0.077 0.000 0.865 13 T HN 0.174 nan 8.240 nan 0.000 0.425 14 I N 1.037 121.633 120.570 0.043 0.000 2.454 14 I HA -0.043 4.089 4.170 -0.064 0.000 0.254 14 I C 1.479 177.564 176.117 -0.053 0.000 1.156 14 I CA 1.135 62.421 61.300 -0.024 0.000 1.433 14 I CB 0.002 37.887 38.000 -0.191 0.000 1.082 14 I HN 0.206 nan 8.210 nan 0.000 0.432 15 L N -0.367 120.832 121.223 -0.040 0.000 2.610 15 L HA -0.053 4.249 4.340 -0.064 0.000 0.232 15 L C 1.657 178.505 176.870 -0.036 0.000 1.149 15 L CA 0.529 55.341 54.840 -0.046 0.000 0.872 15 L CB -0.372 41.663 42.059 -0.040 0.000 0.992 15 L HN 0.157 nan 8.230 nan 0.000 0.447 16 T N -1.931 112.617 114.554 -0.010 0.000 2.975 16 T HA 0.144 4.456 4.350 -0.064 0.000 0.261 16 T C 0.647 175.354 174.700 0.011 0.000 0.984 16 T CA -0.001 62.100 62.100 0.003 0.000 0.911 16 T CB 0.547 69.426 68.868 0.018 0.000 1.127 16 T HN 0.204 nan 8.240 nan 0.000 0.514 17 Q N 1.855 121.670 119.800 0.024 0.000 2.215 17 Q HA 0.417 4.718 4.340 -0.064 0.000 0.256 17 Q C -2.573 173.443 176.000 0.027 0.000 0.972 17 Q CA -2.326 53.506 55.803 0.047 0.000 0.889 17 Q CB 1.686 30.495 28.738 0.118 0.000 1.281 17 Q HN 0.157 nan 8.270 nan 0.000 0.456 18 P HA 0.141 nan 4.420 nan 0.000 0.279 18 P C -0.046 177.258 177.300 0.008 0.000 1.252 18 P CA 0.073 63.175 63.100 0.002 0.000 0.811 18 P CB 0.858 32.556 31.700 -0.004 0.000 1.035 19 G N -0.338 108.429 108.800 -0.055 0.000 2.147 19 G HA2 -0.157 3.764 3.960 -0.064 0.000 0.244 19 G HA3 -0.157 3.764 3.960 -0.064 0.000 0.244 19 G C -0.221 174.583 174.900 -0.160 0.000 1.005 19 G CA -0.126 44.906 45.100 -0.114 0.000 0.713 19 G HN 0.519 nan 8.290 nan 0.000 0.515 20 V N 0.604 120.430 119.914 -0.147 0.000 2.427 20 V HA 0.680 4.761 4.120 -0.064 0.000 0.286 20 V C 0.240 176.237 176.094 -0.161 0.000 1.034 20 V CA -0.766 61.471 62.300 -0.105 0.000 0.893 20 V CB 1.278 33.063 31.823 -0.062 0.000 0.982 20 V HN 0.206 nan 8.190 nan 0.000 0.452 21 F N 2.596 122.587 119.950 0.068 0.000 2.404 21 F HA 0.628 5.112 4.527 -0.071 0.000 0.345 21 F C 0.980 176.781 175.800 0.001 0.000 1.110 21 F CA -0.166 57.876 58.000 0.071 0.000 1.130 21 F CB 1.342 40.359 39.000 0.029 0.000 1.129 21 F HN 0.539 nan 8.300 nan 0.000 0.500 22 G N 2.128 110.987 108.800 0.098 0.000 2.356 22 G HA2 0.562 4.483 3.960 -0.064 0.000 0.322 22 G HA3 0.562 4.483 3.960 -0.064 0.000 0.322 22 G C -1.587 173.217 174.900 -0.159 0.000 1.125 22 G CA -0.573 44.319 45.100 -0.346 0.000 0.885 22 G HN 0.476 nan 8.290 nan 0.000 0.467 23 V N 2.906 122.657 119.914 -0.271 0.000 2.398 23 V HA 0.320 4.402 4.120 -0.064 0.000 0.282 23 V C -0.925 175.093 176.094 -0.127 0.000 1.014 23 V CA -0.666 61.585 62.300 -0.080 0.000 0.838 23 V CB 0.480 32.289 31.823 -0.022 0.000 1.018 23 V HN 0.621 nan 8.190 nan 0.000 0.432 24 F N 2.322 122.274 119.950 0.003 0.000 2.411 24 F HA 0.609 5.107 4.527 -0.047 0.000 0.350 24 F C 0.823 176.689 175.800 0.111 0.000 1.114 24 F CA -0.308 57.757 58.000 0.107 0.000 1.135 24 F CB 1.694 40.714 39.000 0.033 0.000 1.120 24 F HN 0.324 nan 8.300 nan 0.000 0.495 25 T N 3.996 118.774 114.554 0.374 0.000 2.890 25 T HA 0.444 4.755 4.350 -0.064 0.000 0.295 25 T C -0.407 174.458 174.700 0.275 0.000 0.993 25 T CA -0.774 61.460 62.100 0.224 0.000 0.979 25 T CB 1.077 70.079 68.868 0.223 0.000 0.967 25 T HN 0.198 nan 8.240 nan 0.000 0.441 26 M N 3.716 123.347 119.600 0.052 0.000 2.108 26 M HA 0.526 4.968 4.480 -0.064 0.000 0.354 26 M C -0.858 175.317 176.300 -0.209 0.000 1.229 26 M CA -0.757 54.566 55.300 0.038 0.000 1.081 26 M CB -0.278 32.309 32.600 -0.021 0.000 1.606 26 M HN 0.478 nan 8.290 nan 0.000 0.467 27 F N 1.983 121.755 119.950 -0.295 0.000 2.458 27 F HA 0.613 5.099 4.527 -0.068 0.000 0.330 27 F C 0.351 175.858 175.800 -0.489 0.000 1.082 27 F CA -0.656 57.095 58.000 -0.415 0.000 0.995 27 F CB 1.475 39.918 39.000 -0.930 0.000 1.170 27 F HN 0.352 nan 8.300 nan 0.000 0.478 28 K N 4.041 124.407 120.400 -0.057 0.000 2.463 28 K HA 0.476 4.758 4.320 -0.064 0.000 0.255 28 K C -1.369 175.219 176.600 -0.020 0.000 0.942 28 K CA -0.543 55.645 56.287 -0.165 0.000 0.814 28 K CB 1.105 33.307 32.500 -0.496 0.000 1.122 28 K HN 0.669 nan 8.250 nan 0.000 0.425 29 L N 4.831 126.044 121.223 -0.017 0.000 2.455 29 L HA 0.204 4.506 4.340 -0.064 0.000 0.272 29 L C 0.829 177.740 176.870 0.068 0.000 1.174 29 L CA -0.064 54.777 54.840 0.002 0.000 0.869 29 L CB 0.366 42.373 42.059 -0.088 0.000 1.130 29 L HN 0.548 nan 8.230 nan 0.000 0.474 30 R N 3.914 124.485 120.500 0.119 0.000 2.582 30 R HA 0.145 4.447 4.340 -0.064 0.000 0.271 30 R C -1.515 174.892 176.300 0.180 0.000 1.078 30 R CA -1.555 54.631 56.100 0.143 0.000 1.127 30 R CB 0.295 30.684 30.300 0.148 0.000 1.038 30 R HN 0.357 nan 8.270 nan 0.000 0.500 31 P HA -0.151 nan 4.420 nan 0.000 0.221 31 P C 0.145 177.534 177.300 0.147 0.000 1.145 31 P CA 1.174 64.357 63.100 0.139 0.000 0.795 31 P CB 0.105 31.863 31.700 0.096 0.000 0.775 32 D N -1.999 118.492 120.400 0.152 0.000 2.336 32 D HA -0.141 4.461 4.640 -0.064 0.000 0.229 32 D C 1.429 177.840 176.300 0.187 0.000 1.061 32 D CA -0.043 54.035 54.000 0.131 0.000 0.875 32 D CB -1.040 39.819 40.800 0.099 0.000 0.904 32 D HN 0.391 nan 8.370 nan 0.000 0.525 33 W N 1.971 123.296 121.300 0.041 0.000 2.576 33 W HA 0.020 4.643 4.660 -0.062 0.000 0.270 33 W C 0.468 177.004 176.519 0.027 0.000 1.255 33 W CA 0.101 57.469 57.345 0.038 0.000 1.314 33 W CB -0.026 29.470 29.460 0.059 0.000 1.101 33 W HN -0.139 nan 8.180 nan 0.000 0.595 34 N N 1.295 119.985 118.700 -0.017 0.000 2.521 34 N HA -0.071 4.631 4.740 -0.064 0.000 0.188 34 N C 0.932 176.351 175.510 -0.152 0.000 1.146 34 N CA 0.853 53.809 53.050 -0.156 0.000 0.893 34 N CB -0.100 38.375 38.487 -0.020 0.000 0.975 34 N HN 0.349 nan 8.380 nan 0.000 0.451 35 K N 0.218 120.555 120.400 -0.104 0.000 2.374 35 K HA 0.194 4.476 4.320 -0.064 0.000 0.202 35 K C -0.042 176.498 176.600 -0.101 0.000 1.040 35 K CA -0.093 56.146 56.287 -0.079 0.000 1.085 35 K CB 1.197 33.685 32.500 -0.021 0.000 0.873 35 K HN -0.124 nan 8.250 nan 0.000 0.539 36 V N 4.208 124.021 119.914 -0.167 0.000 2.585 36 V HA 0.035 4.117 4.120 -0.064 0.000 0.296 36 V C -2.244 173.709 176.094 -0.234 0.000 1.035 36 V CA -1.395 60.790 62.300 -0.191 0.000 1.084 36 V CB 0.327 31.984 31.823 -0.276 0.000 0.953 36 V HN 0.090 nan 8.190 nan 0.000 0.483 37 P HA 0.031 nan 4.420 nan 0.000 0.266 37 P C -0.224 176.978 177.300 -0.162 0.000 1.215 37 P CA 0.004 63.024 63.100 -0.133 0.000 0.763 37 P CB 0.508 32.157 31.700 -0.085 0.000 0.806 38 V N 3.411 123.230 119.914 -0.159 0.000 2.484 38 V HA 0.204 4.285 4.120 -0.064 0.000 0.276 38 V C 0.853 176.886 176.094 -0.101 0.000 0.976 38 V CA 1.905 64.118 62.300 -0.145 0.000 1.141 38 V CB -1.244 30.509 31.823 -0.116 0.000 0.975 38 V HN 0.876 nan 8.190 nan 0.000 0.466 39 A N 4.390 127.152 122.820 -0.097 0.000 3.563 39 A HA -0.028 4.254 4.320 -0.064 0.000 0.182 39 A C 1.541 179.090 177.584 -0.059 0.000 1.299 39 A CA 0.524 52.522 52.037 -0.065 0.000 1.187 39 A CB -0.948 18.018 19.000 -0.056 0.000 0.836 39 A HN 0.615 nan 8.150 nan 0.000 0.400 40 E N 0.180 120.337 120.200 -0.073 0.000 2.107 40 E HA -0.050 4.262 4.350 -0.064 0.000 0.191 40 E C 2.120 178.686 176.600 -0.057 0.000 0.982 40 E CA 1.012 57.379 56.400 -0.055 0.000 0.809 40 E CB -0.015 29.651 29.700 -0.057 0.000 0.756 40 E HN 0.521 nan 8.360 nan 0.000 0.459 41 R N 0.250 120.656 120.500 -0.156 0.000 2.075 41 R HA -0.070 4.231 4.340 -0.064 0.000 0.232 41 R C 2.196 178.478 176.300 -0.029 0.000 1.126 41 R CA 1.074 57.045 56.100 -0.215 0.000 0.963 41 R CB 0.134 30.133 30.300 -0.502 0.000 0.858 41 R HN -0.083 nan 8.270 nan 0.000 0.435 42 K N -0.662 119.708 120.400 -0.050 0.000 2.155 42 K HA -0.000 4.281 4.320 -0.064 0.000 0.203 42 K C 1.869 178.470 176.600 0.003 0.000 1.052 42 K CA 1.234 57.511 56.287 -0.016 0.000 0.948 42 K CB -0.265 32.217 32.500 -0.031 0.000 0.728 42 K HN 0.290 nan 8.250 nan 0.000 0.448 43 G N 0.710 109.510 108.800 -0.001 0.000 2.679 43 G HA2 -0.076 3.846 3.960 -0.064 0.000 0.212 43 G HA3 -0.076 3.846 3.960 -0.064 0.000 0.212 43 G C 1.536 176.452 174.900 0.026 0.000 1.137 43 G CA 0.739 45.844 45.100 0.007 0.000 0.787 43 G HN 0.307 nan 8.290 nan 0.000 0.534 44 A N 1.077 123.933 122.820 0.060 0.000 1.930 44 A HA 0.344 4.626 4.320 -0.064 0.000 0.217 44 A C 2.753 180.361 177.584 0.040 0.000 1.175 44 A CA 1.883 53.970 52.037 0.083 0.000 0.627 44 A CB -0.552 18.583 19.000 0.226 0.000 0.815 44 A HN 0.581 nan 8.150 nan 0.000 0.443 45 A N -0.092 122.748 122.820 0.034 0.000 1.877 45 A HA -0.154 4.128 4.320 -0.064 0.000 0.216 45 A C 1.956 179.548 177.584 0.014 0.000 1.186 45 A CA 2.078 54.121 52.037 0.010 0.000 0.620 45 A CB -0.540 18.460 19.000 -0.001 0.000 0.822 45 A HN 0.491 nan 8.150 nan 0.000 0.443 46 E N 0.115 120.323 120.200 0.013 0.000 2.209 46 E HA -0.209 4.102 4.350 -0.064 0.000 0.196 46 E C 1.900 178.513 176.600 0.022 0.000 0.993 46 E CA 1.617 58.025 56.400 0.014 0.000 0.819 46 E CB -0.233 29.473 29.700 0.009 0.000 0.745 46 E HN 0.721 nan 8.360 nan 0.000 0.477 47 E N -0.692 119.519 120.200 0.018 0.000 2.107 47 E HA -0.117 4.195 4.350 -0.064 0.000 0.191 47 E C 1.901 178.521 176.600 0.034 0.000 0.982 47 E CA 1.092 57.501 56.400 0.014 0.000 0.809 47 E CB 0.175 29.871 29.700 -0.007 0.000 0.756 47 E HN 0.205 nan 8.360 nan 0.000 0.459 48 V N 1.542 121.489 119.914 0.055 0.000 2.307 48 V HA -0.228 3.854 4.120 -0.064 0.000 0.245 48 V C 2.512 178.689 176.094 0.139 0.000 1.045 48 V CA 1.780 64.159 62.300 0.131 0.000 1.024 48 V CB -0.480 31.451 31.823 0.180 0.000 0.651 48 V HN 0.238 nan 8.190 nan 0.000 0.449 49 K N 0.055 120.507 120.400 0.087 0.000 2.074 49 K HA -0.260 4.021 4.320 -0.064 0.000 0.209 49 K C 2.281 178.929 176.600 0.081 0.000 1.048 49 K CA 1.818 58.149 56.287 0.073 0.000 0.926 49 K CB -0.129 32.393 32.500 0.037 0.000 0.713 49 K HN 0.382 nan 8.250 nan 0.000 0.444 50 K N 0.339 120.780 120.400 0.069 0.000 2.103 50 K HA -0.131 4.151 4.320 -0.064 0.000 0.204 50 K C 2.142 178.805 176.600 0.106 0.000 1.052 50 K CA 0.781 57.107 56.287 0.065 0.000 0.945 50 K CB -0.132 32.392 32.500 0.039 0.000 0.722 50 K HN 0.072 nan 8.250 nan 0.000 0.443 51 L N 1.711 123.015 121.223 0.135 0.000 2.042 51 L HA -0.172 4.130 4.340 -0.064 0.000 0.210 51 L C 1.943 179.054 176.870 0.401 0.000 1.076 51 L CA 1.539 56.510 54.840 0.219 0.000 0.749 51 L CB -0.220 41.913 42.059 0.122 0.000 0.893 51 L HN 0.121 nan 8.230 nan 0.000 0.432 52 I N -0.632 120.146 120.570 0.346 0.000 2.226 52 I HA -0.303 3.828 4.170 -0.064 0.000 0.245 52 I C 2.376 178.597 176.117 0.174 0.000 1.100 52 I CA 1.536 63.006 61.300 0.284 0.000 1.374 52 I CB -0.417 37.682 38.000 0.165 0.000 1.057 52 I HN 0.360 nan 8.210 nan 0.000 0.413 53 E N 0.794 121.068 120.200 0.123 0.000 2.077 53 E HA -0.269 4.043 4.350 -0.064 0.000 0.193 53 E C 2.161 178.795 176.600 0.057 0.000 0.989 53 E CA 1.041 57.482 56.400 0.068 0.000 0.800 53 E CB -0.114 29.612 29.700 0.043 0.000 0.746 53 E HN 0.344 nan 8.360 nan 0.000 0.452 54 K N 0.513 120.954 120.400 0.068 0.000 2.152 54 K HA -0.192 4.089 4.320 -0.064 0.000 0.206 54 K C 0.872 177.360 176.600 -0.185 0.000 1.048 54 K CA 1.471 57.727 56.287 -0.052 0.000 0.933 54 K CB -0.032 32.432 32.500 -0.059 0.000 0.721 54 K HN 0.241 nan 8.250 nan 0.000 0.447 55 H N -0.491 118.633 119.070 0.090 0.000 2.520 55 H HA 0.199 4.714 4.556 -0.069 0.000 0.284 55 H C 1.005 176.331 175.328 -0.003 0.000 1.037 55 H CA -0.191 55.896 56.048 0.065 0.000 1.168 55 H CB 0.644 30.488 29.762 0.137 0.000 1.497 55 H HN 0.134 nan 8.280 nan 0.000 0.547 56 K N 0.525 120.965 120.400 0.067 0.000 2.128 56 K HA -0.275 4.007 4.320 -0.064 0.000 0.220 56 K C 0.549 177.162 176.600 0.021 0.000 1.049 56 K CA 2.222 58.523 56.287 0.024 0.000 0.948 56 K CB 0.006 32.514 32.500 0.014 0.000 0.742 56 K HN 0.330 nan 8.250 nan 0.000 0.465 57 D N -1.135 119.285 120.400 0.033 0.000 2.349 57 D HA 0.047 4.649 4.640 -0.064 0.000 0.214 57 D C 0.868 177.207 176.300 0.065 0.000 1.063 57 D CA 0.226 54.251 54.000 0.042 0.000 0.847 57 D CB 0.259 41.076 40.800 0.029 0.000 0.933 57 D HN 0.229 nan 8.370 nan 0.000 0.513 58 N N -0.342 118.405 118.700 0.078 0.000 2.564 58 N HA 0.037 4.739 4.740 -0.064 0.000 0.202 58 N C 0.594 176.126 175.510 0.037 0.000 1.052 58 N CA 0.485 53.596 53.050 0.101 0.000 0.872 58 N CB 1.672 40.281 38.487 0.204 0.000 1.303 58 N HN 0.061 nan 8.380 nan 0.000 0.440 59 V N -1.212 118.677 119.914 -0.042 0.000 3.147 59 V HA 0.573 4.655 4.120 -0.064 0.000 0.306 59 V C -1.058 174.906 176.094 -0.217 0.000 1.209 59 V CA -1.247 60.952 62.300 -0.169 0.000 1.023 59 V CB 2.422 34.066 31.823 -0.298 0.000 1.059 59 V HN -0.096 nan 8.190 nan 0.000 0.435 60 L N 2.468 123.546 121.223 -0.241 0.000 2.275 60 L HA 0.770 5.072 4.340 -0.064 0.000 0.288 60 L C -0.375 176.318 176.870 -0.295 0.000 1.046 60 L CA 0.024 54.729 54.840 -0.226 0.000 0.805 60 L CB 1.453 43.403 42.059 -0.181 0.000 1.193 60 L HN 0.681 nan 8.230 nan 0.000 0.426 61 V N 4.515 124.259 119.914 -0.284 0.000 2.435 61 V HA 0.519 4.601 4.120 -0.064 0.000 0.290 61 V C -0.542 175.457 176.094 -0.158 0.000 1.030 61 V CA -0.726 61.408 62.300 -0.276 0.000 0.881 61 V CB 1.560 33.172 31.823 -0.350 0.000 0.983 61 V HN 0.682 nan 8.190 nan 0.000 0.445 62 D N 3.146 123.469 120.400 -0.129 0.000 2.457 62 D HA 0.658 5.260 4.640 -0.064 0.000 0.240 62 D C -1.210 174.850 176.300 -0.401 0.000 1.041 62 D CA -0.349 53.484 54.000 -0.277 0.000 0.861 62 D CB 2.946 43.611 40.800 -0.224 0.000 1.394 62 D HN 0.356 nan 8.370 nan 0.000 0.473 63 L N 2.535 123.313 121.223 -0.741 0.000 2.438 63 L HA 0.444 4.746 4.340 -0.064 0.000 0.270 63 L C -1.949 174.354 176.870 -0.946 0.000 0.972 63 L CA -0.492 53.867 54.840 -0.801 0.000 0.831 63 L CB 1.351 43.041 42.059 -0.615 0.000 1.273 63 L HN 0.274 nan 8.230 nan 0.000 0.405 64 Y N 4.312 124.252 120.300 -0.600 0.000 2.524 64 Y HA 0.669 5.174 4.550 -0.074 0.000 0.344 64 Y C -0.678 175.088 175.900 -0.223 0.000 1.012 64 Y CA -1.003 56.795 58.100 -0.503 0.000 1.068 64 Y CB 1.929 39.815 38.460 -0.957 0.000 1.249 64 Y HN 0.530 nan 8.280 nan 0.000 0.468 65 L N 2.169 123.484 121.223 0.153 0.000 2.272 65 L HA 0.482 4.784 4.340 -0.064 0.000 0.289 65 L C 0.595 177.607 176.870 0.236 0.000 1.032 65 L CA 0.165 55.125 54.840 0.200 0.000 0.810 65 L CB 1.019 43.214 42.059 0.226 0.000 1.205 65 L HN 0.875 nan 8.230 nan 0.000 0.422 66 T N 0.612 115.311 114.554 0.241 0.000 3.004 66 T HA 0.213 4.524 4.350 -0.064 0.000 0.266 66 T C 0.882 175.662 174.700 0.132 0.000 0.986 66 T CA -0.323 61.901 62.100 0.207 0.000 0.902 66 T CB -0.192 68.822 68.868 0.243 0.000 1.118 66 T HN 0.503 nan 8.240 nan 0.000 0.522 67 R N 1.346 121.924 120.500 0.130 0.000 2.502 67 R HA 0.379 4.681 4.340 -0.064 0.000 0.292 67 R C 1.502 177.850 176.300 0.080 0.000 0.998 67 R CA 1.697 57.852 56.100 0.092 0.000 1.056 67 R CB -0.552 29.811 30.300 0.103 0.000 0.939 67 R HN 0.488 nan 8.270 nan 0.000 0.411 68 G N 3.155 111.988 108.800 0.054 0.000 2.195 68 G HA2 -0.259 3.662 3.960 -0.064 0.000 0.246 68 G HA3 -0.259 3.662 3.960 -0.064 0.000 0.246 68 G C 0.391 175.316 174.900 0.042 0.000 0.984 68 G CA 0.280 45.408 45.100 0.047 0.000 0.633 68 G HN 0.560 nan 8.290 nan 0.000 0.525 69 L N -0.483 120.767 121.223 0.045 0.000 2.920 69 L HA 0.421 4.722 4.340 -0.064 0.000 0.257 69 L C 0.033 176.908 176.870 0.008 0.000 1.150 69 L CA 0.147 55.005 54.840 0.031 0.000 0.959 69 L CB 0.533 42.624 42.059 0.053 0.000 1.321 69 L HN 0.046 nan 8.230 nan 0.000 0.555 70 E N -0.550 119.653 120.200 0.004 0.000 2.278 70 E HA 0.242 4.553 4.350 -0.064 0.000 0.272 70 E C 0.124 176.695 176.600 -0.048 0.000 0.890 70 E CA -0.120 56.267 56.400 -0.022 0.000 0.770 70 E CB 2.122 31.813 29.700 -0.015 0.000 1.212 70 E HN -0.158 nan 8.360 nan 0.000 0.415 71 T N 1.379 115.898 114.554 -0.058 0.000 2.684 71 T HA -0.136 4.176 4.350 -0.064 0.000 0.267 71 T C 0.936 175.534 174.700 -0.170 0.000 1.036 71 T CA 1.483 63.535 62.100 -0.081 0.000 1.148 71 T CB -0.042 68.795 68.868 -0.052 0.000 0.863 71 T HN 0.379 nan 8.240 nan 0.000 0.436 72 N N 1.100 119.690 118.700 -0.183 0.000 2.273 72 N HA 0.227 4.929 4.740 -0.064 0.000 0.231 72 N C -0.681 174.613 175.510 -0.360 0.000 1.134 72 N CA -0.347 52.487 53.050 -0.359 0.000 0.856 72 N CB 0.542 38.985 38.487 -0.074 0.000 1.068 72 N HN 0.315 nan 8.380 nan 0.000 0.510 73 S N -1.842 113.719 115.700 -0.233 0.000 2.547 73 S HA 0.311 4.743 4.470 -0.064 0.000 0.270 73 S C -0.648 173.899 174.600 -0.089 0.000 1.150 73 S CA -0.882 57.214 58.200 -0.173 0.000 0.850 73 S CB 2.052 65.215 63.200 -0.063 0.000 1.118 73 S HN -0.127 nan 8.310 nan 0.000 0.461 74 D N 0.094 120.444 120.400 -0.084 0.000 2.422 74 D HA 0.295 4.897 4.640 -0.064 0.000 0.218 74 D C 0.167 176.590 176.300 0.205 0.000 1.047 74 D CA 0.996 55.032 54.000 0.060 0.000 0.885 74 D CB 0.435 41.297 40.800 0.103 0.000 1.035 74 D HN 0.615 nan 8.370 nan 0.000 0.502 75 F N 0.135 120.158 119.950 0.121 0.000 2.686 75 F HA 0.601 5.087 4.527 -0.068 0.000 0.311 75 F C -1.652 174.294 175.800 0.243 0.000 1.128 75 F CA -1.746 56.306 58.000 0.087 0.000 0.946 75 F CB 1.025 39.964 39.000 -0.103 0.000 1.336 75 F HN -0.219 nan 8.300 nan 0.000 0.457 76 F N -0.030 120.059 119.950 0.233 0.000 2.619 76 F HA 0.827 5.315 4.527 -0.064 0.000 0.308 76 F C -2.247 173.660 175.800 0.177 0.000 1.097 76 F CA -1.786 56.347 58.000 0.222 0.000 0.953 76 F CB 1.329 40.454 39.000 0.209 0.000 1.287 76 F HN 0.466 nan 8.300 nan 0.000 0.446 77 F N 2.111 122.318 119.950 0.429 0.000 2.397 77 F HA 0.616 5.097 4.527 -0.077 0.000 0.331 77 F C 0.290 176.237 175.800 0.245 0.000 1.090 77 F CA -0.587 57.525 58.000 0.187 0.000 1.065 77 F CB 1.633 40.689 39.000 0.093 0.000 1.184 77 F HN 0.612 nan 8.300 nan 0.000 0.499 78 R N 3.877 124.544 120.500 0.278 0.000 2.388 78 R HA 0.457 4.759 4.340 -0.064 0.000 0.314 78 R C -1.658 174.509 176.300 -0.222 0.000 0.959 78 R CA -0.572 55.440 56.100 -0.148 0.000 0.851 78 R CB 0.484 30.659 30.300 -0.210 0.000 1.168 78 R HN 0.469 nan 8.270 nan 0.000 0.472 79 I N 3.397 123.784 120.570 -0.304 0.000 2.385 79 I HA 0.317 4.448 4.170 -0.064 0.000 0.294 79 I C -0.331 175.611 176.117 -0.292 0.000 0.988 79 I CA -0.953 60.172 61.300 -0.292 0.000 1.265 79 I CB 1.446 39.302 38.000 -0.240 0.000 1.388 79 I HN 0.603 nan 8.210 nan 0.000 0.480 80 N N 3.848 122.402 118.700 -0.244 0.000 2.284 80 N HA 0.827 5.528 4.740 -0.064 0.000 0.300 80 N C -0.974 174.428 175.510 -0.181 0.000 1.047 80 N CA -0.509 52.434 53.050 -0.177 0.000 0.821 80 N CB 2.463 40.856 38.487 -0.156 0.000 1.337 80 N HN 0.773 nan 8.380 nan 0.000 0.482 81 A N 0.651 123.409 122.820 -0.104 0.000 2.594 81 A HA 0.422 4.704 4.320 -0.064 0.000 0.295 81 A C -1.057 176.531 177.584 0.006 0.000 1.071 81 A CA -0.530 51.452 52.037 -0.092 0.000 0.685 81 A CB 0.457 19.452 19.000 -0.009 0.000 1.285 81 A HN 0.709 nan 8.150 nan 0.000 0.405 82 Y N 0.031 120.429 120.300 0.163 0.000 2.519 82 Y HA 0.143 4.672 4.550 -0.034 0.000 0.287 82 Y C 0.520 176.611 175.900 0.318 0.000 1.128 82 Y CA 1.055 59.282 58.100 0.211 0.000 1.282 82 Y CB 0.491 39.019 38.460 0.114 0.000 1.027 82 Y HN 0.630 nan 8.280 nan 0.000 0.551 83 D N -0.614 119.968 120.400 0.303 0.000 2.505 83 D HA 0.165 4.766 4.640 -0.064 0.000 0.250 83 D C 0.673 176.878 176.300 -0.157 0.000 1.164 83 D CA -0.288 53.761 54.000 0.082 0.000 0.870 83 D CB 1.230 42.079 40.800 0.081 0.000 1.160 83 D HN -0.072 nan 8.370 nan 0.000 0.549 84 L N 4.321 125.182 121.223 -0.603 0.000 2.043 84 L HA -0.121 4.181 4.340 -0.064 0.000 0.212 84 L C 2.058 178.790 176.870 -0.230 0.000 1.075 84 L CA 2.446 56.958 54.840 -0.547 0.000 0.752 84 L CB -0.659 40.954 42.059 -0.743 0.000 0.891 84 L HN 0.565 nan 8.230 nan 0.000 0.432 85 A N -0.845 121.872 122.820 -0.172 0.000 1.927 85 A HA -0.299 3.983 4.320 -0.064 0.000 0.220 85 A C 2.346 179.908 177.584 -0.036 0.000 1.185 85 A CA 2.290 54.279 52.037 -0.080 0.000 0.639 85 A CB -0.555 18.416 19.000 -0.049 0.000 0.820 85 A HN 0.544 nan 8.150 nan 0.000 0.451 86 K N -0.700 119.687 120.400 -0.022 0.000 2.097 86 K HA 0.010 4.291 4.320 -0.064 0.000 0.205 86 K C 2.346 178.952 176.600 0.010 0.000 1.050 86 K CA 0.971 57.272 56.287 0.023 0.000 0.938 86 K CB -0.320 32.211 32.500 0.051 0.000 0.718 86 K HN 0.452 nan 8.250 nan 0.000 0.442 87 A N 1.659 124.463 122.820 -0.028 0.000 1.933 87 A HA -0.254 4.027 4.320 -0.064 0.000 0.218 87 A C 2.168 179.755 177.584 0.004 0.000 1.175 87 A CA 1.523 53.541 52.037 -0.031 0.000 0.628 87 A CB -0.510 18.459 19.000 -0.053 0.000 0.814 87 A HN 0.372 nan 8.150 nan 0.000 0.444 88 Q N -0.789 119.002 119.800 -0.016 0.000 1.993 88 Q HA -0.172 4.129 4.340 -0.064 0.000 0.202 88 Q C 2.094 178.098 176.000 0.007 0.000 0.984 88 Q CA 2.271 58.071 55.803 -0.004 0.000 0.837 88 Q CB -0.390 28.336 28.738 -0.020 0.000 0.902 88 Q HN 0.565 nan 8.270 nan 0.000 0.423 89 T N 0.920 115.481 114.554 0.012 0.000 2.699 89 T HA -0.207 4.105 4.350 -0.064 0.000 0.268 89 T C 1.304 175.978 174.700 -0.043 0.000 1.036 89 T CA 1.567 63.677 62.100 0.016 0.000 1.147 89 T CB -0.523 68.385 68.868 0.066 0.000 0.862 89 T HN 0.394 nan 8.240 nan 0.000 0.446 90 F N 1.586 121.388 119.950 -0.247 0.000 2.075 90 F HA -0.138 4.371 4.527 -0.031 0.000 0.297 90 F C 2.188 177.839 175.800 -0.248 0.000 1.113 90 F CA 1.308 59.034 58.000 -0.456 0.000 1.218 90 F CB -0.333 38.355 39.000 -0.519 0.000 0.984 90 F HN -0.020 nan 8.300 nan 0.000 0.472 91 M N 0.253 119.810 119.600 -0.072 0.000 2.108 91 M HA -0.220 4.222 4.480 -0.064 0.000 0.261 91 M C 2.360 178.650 176.300 -0.016 0.000 1.066 91 M CA 1.621 56.887 55.300 -0.058 0.000 1.107 91 M CB -1.497 31.148 32.600 0.075 0.000 1.356 91 M HN 0.183 nan 8.290 nan 0.000 0.406 92 R N 0.020 120.504 120.500 -0.026 0.000 2.105 92 R HA -0.148 4.154 4.340 -0.064 0.000 0.239 92 R C 2.067 178.333 176.300 -0.058 0.000 1.135 92 R CA 1.496 57.591 56.100 -0.008 0.000 0.967 92 R CB -0.008 30.288 30.300 -0.007 0.000 0.861 92 R HN 0.486 nan 8.270 nan 0.000 0.442 93 E N -0.958 119.155 120.200 -0.146 0.000 2.158 93 E HA -0.156 4.156 4.350 -0.064 0.000 0.191 93 E C 1.559 178.009 176.600 -0.250 0.000 0.982 93 E CA 0.637 56.934 56.400 -0.172 0.000 0.823 93 E CB -0.047 29.562 29.700 -0.151 0.000 0.766 93 E HN 0.264 nan 8.360 nan 0.000 0.468 94 F N 2.159 121.783 119.950 -0.544 0.000 2.126 94 F HA -0.160 4.333 4.527 -0.057 0.000 0.299 94 F C 1.940 177.598 175.800 -0.236 0.000 1.096 94 F CA 1.454 59.155 58.000 -0.499 0.000 1.255 94 F CB 0.060 38.654 39.000 -0.677 0.000 0.997 94 F HN -0.214 nan 8.300 nan 0.000 0.479 95 R N -0.316 120.112 120.500 -0.120 0.000 2.341 95 R HA -0.067 4.234 4.340 -0.064 0.000 0.213 95 R C 1.774 177.961 176.300 -0.188 0.000 1.082 95 R CA 0.989 57.019 56.100 -0.115 0.000 1.017 95 R CB -0.460 29.938 30.300 0.162 0.000 0.860 95 R HN 0.236 nan 8.270 nan 0.000 0.473 96 S N -0.700 114.870 115.700 -0.218 0.000 2.511 96 S HA 0.032 4.463 4.470 -0.064 0.000 0.214 96 S C 0.729 175.216 174.600 -0.188 0.000 0.997 96 S CA -0.079 58.031 58.200 -0.151 0.000 0.908 96 S CB 0.645 63.785 63.200 -0.100 0.000 0.803 96 S HN 0.198 nan 8.310 nan 0.000 0.504 97 T N 2.022 116.383 114.554 -0.322 0.000 2.795 97 T HA 0.039 4.351 4.350 -0.064 0.000 0.314 97 T C 1.539 176.088 174.700 -0.252 0.000 1.069 97 T CA 0.518 62.423 62.100 -0.325 0.000 1.071 97 T CB 0.665 69.192 68.868 -0.568 0.000 0.988 97 T HN 0.230 nan 8.240 nan 0.000 0.543 98 T N 2.074 116.545 114.554 -0.138 0.000 2.708 98 T HA -0.109 4.202 4.350 -0.064 0.000 0.266 98 T C 2.148 176.836 174.700 -0.020 0.000 1.037 98 T CA 1.450 63.543 62.100 -0.010 0.000 1.146 98 T CB -0.291 68.637 68.868 0.100 0.000 0.865 98 T HN 0.485 nan 8.240 nan 0.000 0.435 99 V N 1.682 121.485 119.914 -0.185 0.000 2.343 99 V HA -0.086 3.996 4.120 -0.064 0.000 0.247 99 V C 2.922 178.785 176.094 -0.386 0.000 1.051 99 V CA 1.861 63.908 62.300 -0.421 0.000 1.036 99 V CB -1.653 29.881 31.823 -0.482 0.000 0.654 99 V HN 0.573 nan 8.190 nan 0.000 0.451 100 G N 0.424 108.842 108.800 -0.636 0.000 2.491 100 G HA2 -0.279 3.643 3.960 -0.064 0.000 0.218 100 G HA3 -0.279 3.643 3.960 -0.064 0.000 0.218 100 G C 1.562 176.368 174.900 -0.156 0.000 1.180 100 G CA 0.963 45.716 45.100 -0.579 0.000 0.774 100 G HN 0.530 nan 8.290 nan 0.000 0.562 101 K N 0.239 120.565 120.400 -0.125 0.000 2.519 101 K HA -0.015 4.266 4.320 -0.064 0.000 0.196 101 K C 1.109 177.741 176.600 0.054 0.000 1.041 101 K CA 0.941 57.222 56.287 -0.010 0.000 0.954 101 K CB -0.037 32.461 32.500 -0.003 0.000 0.774 101 K HN 0.305 nan 8.250 nan 0.000 0.480 102 N N -0.280 118.447 118.700 0.045 0.000 2.187 102 N HA 0.118 4.819 4.740 -0.064 0.000 0.212 102 N C -0.917 174.638 175.510 0.075 0.000 1.152 102 N CA -0.220 52.894 53.050 0.107 0.000 0.872 102 N CB 1.349 39.996 38.487 0.266 0.000 1.025 102 N HN 0.059 nan 8.380 nan 0.000 0.514 103 A N 0.015 122.908 122.820 0.122 0.000 2.401 103 A HA 0.578 4.859 4.320 -0.064 0.000 0.310 103 A C -1.263 176.520 177.584 0.333 0.000 1.075 103 A CA -0.748 51.429 52.037 0.233 0.000 0.746 103 A CB 1.241 20.442 19.000 0.335 0.000 1.277 103 A HN -0.034 nan 8.150 nan 0.000 0.425 104 D N 0.583 121.161 120.400 0.297 0.000 2.229 104 D HA 0.450 5.052 4.640 -0.064 0.000 0.249 104 D C -0.227 176.201 176.300 0.213 0.000 1.027 104 D CA -0.141 54.014 54.000 0.258 0.000 0.923 104 D CB 1.740 42.703 40.800 0.271 0.000 1.174 104 D HN 0.172 nan 8.370 nan 0.000 0.443 105 V N 2.138 122.041 119.914 -0.018 0.000 2.461 105 V HA 0.099 4.180 4.120 -0.064 0.000 0.275 105 V C 0.407 176.441 176.094 -0.101 0.000 1.047 105 V CA -0.013 62.116 62.300 -0.285 0.000 0.955 105 V CB 0.780 32.382 31.823 -0.368 0.000 0.988 105 V HN 0.496 nan 8.190 nan 0.000 0.471 106 F N 1.291 121.091 119.950 -0.250 0.000 2.727 106 F HA 0.393 4.880 4.527 -0.066 0.000 0.302 106 F C 1.120 176.837 175.800 -0.138 0.000 1.107 106 F CA 0.184 58.093 58.000 -0.151 0.000 1.277 106 F CB 0.791 39.721 39.000 -0.117 0.000 1.079 106 F HN 0.397 nan 8.300 nan 0.000 0.594 107 E N -0.392 119.793 120.200 -0.024 0.000 2.352 107 E HA 0.415 4.727 4.350 -0.064 0.000 0.280 107 E C -1.227 175.334 176.600 -0.064 0.000 0.930 107 E CA -0.217 56.154 56.400 -0.049 0.000 0.765 107 E CB 2.566 32.242 29.700 -0.040 0.000 1.219 107 E HN -0.180 nan 8.360 nan 0.000 0.434 108 T N 2.135 116.664 114.554 -0.041 0.000 2.952 108 T HA 0.571 4.883 4.350 -0.064 0.000 0.305 108 T C -0.539 174.172 174.700 0.019 0.000 1.064 108 T CA -0.582 61.518 62.100 -0.000 0.000 1.008 108 T CB 0.960 69.817 68.868 -0.017 0.000 1.078 108 T HN 0.218 nan 8.240 nan 0.000 0.459 109 L N 2.527 123.794 121.223 0.074 0.000 2.406 109 L HA 0.690 4.991 4.340 -0.064 0.000 0.272 109 L C -0.823 176.128 176.870 0.135 0.000 0.980 109 L CA -1.084 53.796 54.840 0.067 0.000 0.831 109 L CB 2.045 44.099 42.059 -0.009 0.000 1.253 109 L HN 0.373 nan 8.230 nan 0.000 0.406 110 V N 2.095 122.067 119.914 0.098 0.000 2.435 110 V HA 0.885 4.967 4.120 -0.064 0.000 0.290 110 V C 0.400 176.584 176.094 0.150 0.000 1.030 110 V CA -0.252 62.123 62.300 0.126 0.000 0.881 110 V CB 1.601 33.482 31.823 0.097 0.000 0.983 110 V HN 0.891 nan 8.190 nan 0.000 0.445 111 G N 2.460 111.378 108.800 0.197 0.000 2.695 111 G HA2 0.685 4.606 3.960 -0.064 0.000 0.290 111 G HA3 0.685 4.606 3.960 -0.064 0.000 0.290 111 G C -1.964 173.110 174.900 0.291 0.000 1.410 111 G CA -0.629 44.613 45.100 0.237 0.000 0.844 111 G HN 0.681 nan 8.290 nan 0.000 0.478 112 V N -0.461 119.610 119.914 0.261 0.000 2.841 112 V HA 0.678 4.759 4.120 -0.064 0.000 0.310 112 V C 0.139 176.340 176.094 0.179 0.000 1.090 112 V CA -0.466 61.866 62.300 0.052 0.000 0.930 112 V CB 2.169 33.849 31.823 -0.238 0.000 1.014 112 V HN 0.914 nan 8.190 nan 0.000 0.425 113 T N 6.672 121.274 114.554 0.081 0.000 2.930 113 T HA 0.347 4.658 4.350 -0.064 0.000 0.306 113 T C -0.384 174.340 174.700 0.040 0.000 1.045 113 T CA 0.207 62.333 62.100 0.043 0.000 1.134 113 T CB 0.155 68.989 68.868 -0.057 0.000 0.961 113 T HN 0.703 nan 8.240 nan 0.000 0.545 114 K N 2.802 123.260 120.400 0.096 0.000 2.512 114 K HA 0.510 4.792 4.320 -0.064 0.000 0.263 114 K C -2.584 174.016 176.600 -0.000 0.000 0.966 114 K CA -1.949 54.319 56.287 -0.033 0.000 0.851 114 K CB 1.259 33.595 32.500 -0.274 0.000 1.395 114 K HN 0.313 nan 8.250 nan 0.000 0.440 115 P HA 0.107 nan 4.420 nan 0.000 0.273 115 P C -0.406 176.895 177.300 0.002 0.000 1.250 115 P CA -0.373 62.722 63.100 -0.009 0.000 0.793 115 P CB 0.417 32.104 31.700 -0.022 0.000 1.011 116 L N 1.887 123.121 121.223 0.020 0.000 2.453 116 L HA 0.028 4.329 4.340 -0.064 0.000 0.272 116 L C 1.620 178.475 176.870 -0.025 0.000 1.182 116 L CA 0.128 54.989 54.840 0.036 0.000 0.858 116 L CB -0.128 41.963 42.059 0.052 0.000 1.120 116 L HN 0.325 nan 8.230 nan 0.000 0.474 117 N N 1.132 119.791 118.700 -0.068 0.000 2.432 117 N HA -0.014 4.687 4.740 -0.064 0.000 0.174 117 N C 0.861 176.096 175.510 -0.457 0.000 1.037 117 N CA 0.971 53.837 53.050 -0.308 0.000 0.892 117 N CB 0.291 38.508 38.487 -0.449 0.000 1.049 117 N HN 0.527 nan 8.380 nan 0.000 0.442 118 Y N -0.001 120.341 120.300 0.070 0.000 2.740 118 Y HA 0.365 4.876 4.550 -0.065 0.000 0.257 118 Y C 0.881 176.809 175.900 0.046 0.000 1.064 118 Y CA -0.207 57.925 58.100 0.053 0.000 1.351 118 Y CB 0.279 38.772 38.460 0.054 0.000 1.439 118 Y HN -0.177 nan 8.280 nan 0.000 0.488 119 I N 2.558 123.260 120.570 0.220 0.000 2.571 119 I HA 0.130 4.262 4.170 -0.064 0.000 0.282 119 I C 0.343 176.520 176.117 0.100 0.000 1.085 119 I CA -0.166 61.221 61.300 0.145 0.000 1.677 119 I CB -1.978 36.106 38.000 0.140 0.000 1.460 119 I HN 0.122 nan 8.210 nan 0.000 0.693 120 S N 1.013 116.761 115.700 0.081 0.000 2.672 120 S HA 0.331 4.763 4.470 -0.064 0.000 0.276 120 S C 1.201 175.829 174.600 0.047 0.000 1.207 120 S CA -0.682 57.550 58.200 0.054 0.000 1.002 120 S CB 2.226 65.446 63.200 0.034 0.000 0.998 120 S HN 0.379 nan 8.310 nan 0.000 0.542 121 K N 0.523 120.945 120.400 0.037 0.000 2.074 121 K HA -0.197 4.084 4.320 -0.064 0.000 0.209 121 K C 1.319 177.936 176.600 0.029 0.000 1.048 121 K CA 2.154 58.460 56.287 0.032 0.000 0.926 121 K CB -0.371 32.145 32.500 0.026 0.000 0.713 121 K HN 0.657 nan 8.250 nan 0.000 0.444 122 D N 0.007 120.422 120.400 0.025 0.000 2.097 122 D HA -0.118 4.484 4.640 -0.064 0.000 0.195 122 D C 1.750 178.067 176.300 0.027 0.000 0.989 122 D CA 1.333 55.346 54.000 0.022 0.000 0.827 122 D CB 0.118 40.928 40.800 0.015 0.000 0.966 122 D HN 0.247 nan 8.370 nan 0.000 0.456 123 K N -0.536 119.885 120.400 0.036 0.000 2.168 123 K HA 0.090 4.372 4.320 -0.064 0.000 0.201 123 K C 0.741 177.373 176.600 0.053 0.000 1.049 123 K CA 0.306 56.620 56.287 0.046 0.000 0.974 123 K CB 0.468 33.003 32.500 0.059 0.000 0.792 123 K HN -0.164 nan 8.250 nan 0.000 0.463 124 S N 0.897 116.632 115.700 0.058 0.000 2.235 124 S HA 0.243 4.675 4.470 -0.064 0.000 0.152 124 S C -2.375 172.254 174.600 0.049 0.000 1.649 124 S CA -1.469 56.766 58.200 0.057 0.000 1.277 124 S CB 0.619 63.863 63.200 0.074 0.000 1.299 124 S HN -0.075 nan 8.310 nan 0.000 0.388 125 P HA -0.006 nan 4.420 nan 0.000 0.219 125 P C 1.641 178.962 177.300 0.035 0.000 1.146 125 P CA 1.041 64.162 63.100 0.035 0.000 0.808 125 P CB -0.139 31.577 31.700 0.028 0.000 0.779 126 G N 0.463 109.283 108.800 0.034 0.000 2.453 126 G HA2 -0.206 3.715 3.960 -0.064 0.000 0.215 126 G HA3 -0.206 3.715 3.960 -0.064 0.000 0.215 126 G C 1.526 176.448 174.900 0.037 0.000 1.201 126 G CA 0.546 45.664 45.100 0.031 0.000 0.784 126 G HN 0.240 nan 8.290 nan 0.000 0.545 127 L N 0.766 122.016 121.223 0.045 0.000 2.217 127 L HA -0.012 4.290 4.340 -0.064 0.000 0.211 127 L C 2.638 179.543 176.870 0.058 0.000 1.107 127 L CA 0.680 55.551 54.840 0.053 0.000 0.783 127 L CB -0.317 41.779 42.059 0.063 0.000 0.919 127 L HN 0.300 nan 8.230 nan 0.000 0.442 128 N N 0.782 119.515 118.700 0.057 0.000 2.188 128 N HA -0.179 4.522 4.740 -0.064 0.000 0.184 128 N C 1.878 177.418 175.510 0.050 0.000 1.018 128 N CA 1.326 54.411 53.050 0.058 0.000 0.858 128 N CB 0.201 38.720 38.487 0.054 0.000 0.989 128 N HN 0.307 nan 8.380 nan 0.000 0.426 129 A N 0.674 123.519 122.820 0.042 0.000 1.883 129 A HA -0.042 4.239 4.320 -0.064 0.000 0.217 129 A C 2.367 179.974 177.584 0.039 0.000 1.186 129 A CA 1.977 54.036 52.037 0.037 0.000 0.624 129 A CB -1.435 17.584 19.000 0.030 0.000 0.822 129 A HN 0.472 nan 8.150 nan 0.000 0.444 130 G N -0.387 108.437 108.800 0.040 0.000 2.422 130 G HA2 -0.119 3.803 3.960 -0.064 0.000 0.218 130 G HA3 -0.119 3.803 3.960 -0.064 0.000 0.218 130 G C 1.499 176.432 174.900 0.054 0.000 1.146 130 G CA 1.260 46.385 45.100 0.042 0.000 0.769 130 G HN 0.584 nan 8.290 nan 0.000 0.547 131 L N 1.565 122.825 121.223 0.062 0.000 2.072 131 L HA 0.049 4.351 4.340 -0.064 0.000 0.205 131 L C 2.975 179.888 176.870 0.071 0.000 1.079 131 L CA 2.576 57.461 54.840 0.075 0.000 0.752 131 L CB -0.524 41.586 42.059 0.085 0.000 0.906 131 L HN 0.269 nan 8.230 nan 0.000 0.436 132 S N -1.269 114.467 115.700 0.060 0.000 2.414 132 S HA -0.064 4.368 4.470 -0.064 0.000 0.227 132 S C 1.572 176.203 174.600 0.051 0.000 1.022 132 S CA 0.589 58.822 58.200 0.054 0.000 0.958 132 S CB -0.991 62.237 63.200 0.046 0.000 0.797 132 S HN 0.608 nan 8.310 nan 0.000 0.493 133 S N 1.142 116.870 115.700 0.047 0.000 2.596 133 S HA 0.733 5.164 4.470 -0.064 0.000 0.248 133 S C 0.023 174.650 174.600 0.046 0.000 1.162 133 S CA -0.390 57.835 58.200 0.043 0.000 1.185 133 S CB -0.229 62.991 63.200 0.034 0.000 0.833 133 S HN 0.708 nan 8.310 nan 0.000 0.472 134 A N 0.935 123.790 122.820 0.058 0.000 2.365 134 A HA 0.811 5.093 4.320 -0.064 0.000 0.318 134 A C -0.209 177.425 177.584 0.083 0.000 1.091 134 A CA -0.697 51.377 52.037 0.063 0.000 0.763 134 A CB 1.846 20.885 19.000 0.066 0.000 1.248 134 A HN 0.399 nan 8.150 nan 0.000 0.442 135 T N 0.969 115.572 114.554 0.081 0.000 2.937 135 T HA 0.464 4.776 4.350 -0.064 0.000 0.297 135 T C -1.102 173.673 174.700 0.125 0.000 0.991 135 T CA -0.271 61.891 62.100 0.103 0.000 0.990 135 T CB 0.241 69.153 68.868 0.073 0.000 0.991 135 T HN 0.608 nan 8.240 nan 0.000 0.440 136 Y N 4.237 124.568 120.300 0.053 0.000 2.610 136 Y HA 0.454 4.974 4.550 -0.049 0.000 0.332 136 Y C 0.215 176.141 175.900 0.044 0.000 1.201 136 Y CA 0.732 58.867 58.100 0.058 0.000 1.465 136 Y CB 0.478 38.980 38.460 0.070 0.000 1.283 136 Y HN 0.640 nan 8.280 nan 0.000 0.563 137 S N 3.546 118.973 115.700 -0.455 0.000 2.638 137 S HA 0.764 5.195 4.470 -0.064 0.000 0.302 137 S C 0.027 174.398 174.600 -0.382 0.000 1.096 137 S CA -0.309 57.729 58.200 -0.269 0.000 0.953 137 S CB 1.385 64.484 63.200 -0.168 0.000 1.107 137 S HN 1.395 nan 8.310 nan 0.000 0.503 138 G N 2.415 111.141 108.800 -0.122 0.000 2.645 138 G HA2 -0.169 3.752 3.960 -0.064 0.000 0.246 138 G HA3 -0.169 3.752 3.960 -0.064 0.000 0.246 138 G C -2.846 172.092 174.900 0.063 0.000 1.322 138 G CA -0.774 44.293 45.100 -0.055 0.000 0.898 138 G HN 0.606 nan 8.290 nan 0.000 0.573 139 P HA 0.433 nan 4.420 nan 0.000 0.265 139 P C 0.411 177.845 177.300 0.223 0.000 1.187 139 P CA 0.789 63.959 63.100 0.117 0.000 0.766 139 P CB 0.181 31.925 31.700 0.073 0.000 0.820 140 A N 6.018 128.927 122.820 0.147 0.000 2.584 140 A HA 0.137 4.418 4.320 -0.064 0.000 0.239 140 A C -1.606 176.014 177.584 0.060 0.000 1.043 140 A CA -0.718 51.373 52.037 0.089 0.000 0.756 140 A CB -1.323 17.691 19.000 0.024 0.000 0.963 140 A HN 0.447 nan 8.150 nan 0.000 0.511 141 P HA 0.098 nan 4.420 nan 0.000 0.266 141 P C 0.119 177.359 177.300 -0.101 0.000 1.215 141 P CA 0.137 63.246 63.100 0.015 0.000 0.763 141 P CB 0.653 32.336 31.700 -0.028 0.000 0.806 142 R N 2.043 122.410 120.500 -0.222 0.000 2.210 142 R HA 0.068 4.369 4.340 -0.064 0.000 0.203 142 R C 0.159 176.130 176.300 -0.548 0.000 1.010 142 R CA 0.768 56.587 56.100 -0.469 0.000 1.008 142 R CB 0.016 29.885 30.300 -0.719 0.000 0.923 142 R HN 0.517 nan 8.270 nan 0.000 0.469 143 Y N -1.024 119.241 120.300 -0.059 0.000 2.429 143 Y HA 0.416 4.928 4.550 -0.064 0.000 0.342 143 Y C -0.117 175.706 175.900 -0.128 0.000 1.004 143 Y CA -1.145 56.902 58.100 -0.087 0.000 1.075 143 Y CB 1.642 40.038 38.460 -0.105 0.000 1.214 143 Y HN -0.356 nan 8.280 nan 0.000 0.455 144 V N 5.083 125.010 119.914 0.021 0.000 2.581 144 V HA 0.646 4.727 4.120 -0.064 0.000 0.303 144 V C -1.077 174.898 176.094 -0.197 0.000 1.041 144 V CA -0.772 61.427 62.300 -0.169 0.000 0.907 144 V CB 1.298 32.960 31.823 -0.267 0.000 0.994 144 V HN 0.607 nan 8.190 nan 0.000 0.442 145 I N 6.380 126.756 120.570 -0.322 0.000 2.533 145 I HA 0.534 4.666 4.170 -0.064 0.000 0.290 145 I C -0.697 175.303 176.117 -0.195 0.000 1.056 145 I CA -0.707 60.423 61.300 -0.284 0.000 1.057 145 I CB 1.687 39.400 38.000 -0.478 0.000 1.240 145 I HN 0.264 nan 8.210 nan 0.000 0.423 146 V N 6.913 126.700 119.914 -0.212 0.000 2.531 146 V HA 0.539 4.620 4.120 -0.064 0.000 0.301 146 V C -0.284 175.682 176.094 -0.214 0.000 1.034 146 V CA -0.388 61.767 62.300 -0.242 0.000 0.865 146 V CB 2.668 34.242 31.823 -0.415 0.000 0.995 146 V HN 0.514 nan 8.190 nan 0.000 0.424 147 I N 7.442 127.928 120.570 -0.140 0.000 2.468 147 I HA 0.402 4.534 4.170 -0.064 0.000 0.284 147 I C -2.598 173.453 176.117 -0.110 0.000 1.038 147 I CA -1.818 59.407 61.300 -0.124 0.000 1.083 147 I CB 2.878 40.828 38.000 -0.084 0.000 1.223 147 I HN 0.425 nan 8.210 nan 0.000 0.443 148 P HA 0.281 nan 4.420 nan 0.000 0.286 148 P C -0.848 176.470 177.300 0.030 0.000 1.269 148 P CA -0.308 62.763 63.100 -0.048 0.000 0.787 148 P CB 1.695 33.353 31.700 -0.069 0.000 0.920 149 V N 4.109 124.102 119.914 0.131 0.000 2.656 149 V HA 0.530 4.611 4.120 -0.064 0.000 0.307 149 V C 0.060 176.328 176.094 0.291 0.000 1.051 149 V CA -0.539 61.885 62.300 0.207 0.000 0.893 149 V CB 2.033 34.003 31.823 0.245 0.000 0.999 149 V HN 0.523 nan 8.190 nan 0.000 0.426 150 K N 3.775 124.323 120.400 0.247 0.000 2.507 150 K HA 0.614 4.895 4.320 -0.064 0.000 0.251 150 K C -1.051 175.728 176.600 0.299 0.000 0.943 150 K CA -0.721 55.717 56.287 0.252 0.000 0.794 150 K CB 1.897 34.496 32.500 0.165 0.000 1.188 150 K HN 0.652 nan 8.250 nan 0.000 0.428 151 K N 2.164 122.769 120.400 0.341 0.000 2.118 151 K HA 0.237 4.519 4.320 -0.064 0.000 0.254 151 K C -0.085 176.714 176.600 0.332 0.000 0.961 151 K CA -1.105 55.306 56.287 0.207 0.000 0.876 151 K CB 0.962 33.304 32.500 -0.264 0.000 1.077 151 K HN 0.749 nan 8.250 nan 0.000 0.440 152 N N 0.427 119.305 118.700 0.297 0.000 2.294 152 N HA 0.028 4.730 4.740 -0.064 0.000 0.248 152 N C 0.684 176.458 175.510 0.440 0.000 1.300 152 N CA 0.050 53.298 53.050 0.330 0.000 0.925 152 N CB 0.117 38.752 38.487 0.247 0.000 1.188 152 N HN 0.548 nan 8.380 nan 0.000 0.512 153 A N -0.800 122.235 122.820 0.358 0.000 2.019 153 A HA -0.156 4.125 4.320 -0.064 0.000 0.219 153 A C 1.882 179.648 177.584 0.303 0.000 1.164 153 A CA 1.075 53.322 52.037 0.351 0.000 0.644 153 A CB -0.677 18.456 19.000 0.221 0.000 0.805 153 A HN 0.730 nan 8.150 nan 0.000 0.449 154 E N -0.806 119.564 120.200 0.284 0.000 2.051 154 E HA -0.198 4.114 4.350 -0.064 0.000 0.192 154 E C 1.852 178.569 176.600 0.195 0.000 0.991 154 E CA 1.081 57.637 56.400 0.260 0.000 0.799 154 E CB -0.422 29.473 29.700 0.326 0.000 0.748 154 E HN 0.914 nan 8.360 nan 0.000 0.449 155 W N 0.707 121.996 121.300 -0.018 0.000 2.332 155 W HA -0.240 4.382 4.660 -0.064 0.000 0.321 155 W C 1.549 177.838 176.519 -0.383 0.000 1.219 155 W CA 1.338 58.373 57.345 -0.518 0.000 1.277 155 W CB -0.894 28.139 29.460 -0.712 0.000 1.161 155 W HN 0.116 nan 8.180 nan 0.000 0.476 156 W N 0.777 122.123 121.300 0.076 0.000 2.421 156 W HA -0.170 4.450 4.660 -0.067 0.000 0.270 156 W C 1.857 178.310 176.519 -0.109 0.000 1.233 156 W CA 1.111 58.442 57.345 -0.023 0.000 1.226 156 W CB -0.919 28.623 29.460 0.136 0.000 1.121 156 W HN -0.056 nan 8.180 nan 0.000 0.579 157 N N -0.480 118.271 118.700 0.085 0.000 2.412 157 N HA 0.069 4.770 4.740 -0.064 0.000 0.184 157 N C 0.500 175.963 175.510 -0.079 0.000 1.101 157 N CA 0.323 53.392 53.050 0.032 0.000 0.881 157 N CB -0.103 38.423 38.487 0.066 0.000 0.969 157 N HN -0.036 nan 8.380 nan 0.000 0.459 158 M N 0.464 119.925 119.600 -0.232 0.000 2.245 158 M HA 0.072 4.514 4.480 -0.064 0.000 0.330 158 M C 0.799 176.950 176.300 -0.248 0.000 1.098 158 M CA -0.200 54.925 55.300 -0.291 0.000 1.172 158 M CB 0.620 32.907 32.600 -0.523 0.000 1.467 158 M HN 0.087 nan 8.290 nan 0.000 0.454 159 S N 1.588 117.182 115.700 -0.176 0.000 2.584 159 S HA 0.189 4.620 4.470 -0.064 0.000 0.270 159 S C -2.105 172.416 174.600 -0.132 0.000 1.346 159 S CA -1.143 56.987 58.200 -0.117 0.000 1.018 159 S CB 0.333 63.487 63.200 -0.077 0.000 0.899 159 S HN 0.450 nan 8.310 nan 0.000 0.542 160 P HA -0.028 nan 4.420 nan 0.000 0.220 160 P C 0.954 178.257 177.300 0.004 0.000 1.148 160 P CA 1.018 64.121 63.100 0.004 0.000 0.803 160 P CB 0.017 31.733 31.700 0.027 0.000 0.782 161 E N 0.031 120.213 120.200 -0.029 0.000 2.051 161 E HA -0.186 4.126 4.350 -0.064 0.000 0.192 161 E C 1.910 178.469 176.600 -0.069 0.000 0.991 161 E CA 1.302 57.686 56.400 -0.027 0.000 0.799 161 E CB -0.681 29.003 29.700 -0.027 0.000 0.748 161 E HN 0.431 nan 8.360 nan 0.000 0.449 162 E N 0.250 120.375 120.200 -0.125 0.000 2.072 162 E HA -0.096 4.215 4.350 -0.064 0.000 0.191 162 E C 2.157 178.587 176.600 -0.282 0.000 0.985 162 E CA 0.736 57.030 56.400 -0.176 0.000 0.801 162 E CB -0.095 29.486 29.700 -0.197 0.000 0.750 162 E HN 0.137 nan 8.360 nan 0.000 0.452 163 R N 0.454 120.705 120.500 -0.415 0.000 2.090 163 R HA -0.080 4.222 4.340 -0.064 0.000 0.228 163 R C 2.468 178.494 176.300 -0.457 0.000 1.110 163 R CA 0.634 56.344 56.100 -0.649 0.000 0.973 163 R CB -0.359 29.442 30.300 -0.833 0.000 0.869 163 R HN 0.111 nan 8.270 nan 0.000 0.440 164 L N 1.917 123.027 121.223 -0.188 0.000 2.012 164 L HA -0.202 4.100 4.340 -0.064 0.000 0.210 164 L C 2.199 179.008 176.870 -0.102 0.000 1.073 164 L CA 1.894 56.695 54.840 -0.066 0.000 0.748 164 L CB -0.453 41.684 42.059 0.129 0.000 0.891 164 L HN -0.003 nan 8.230 nan 0.000 0.431 165 K N -0.970 119.380 120.400 -0.084 0.000 2.103 165 K HA -0.193 4.089 4.320 -0.064 0.000 0.207 165 K C 1.861 178.432 176.600 -0.048 0.000 1.048 165 K CA 1.531 57.788 56.287 -0.050 0.000 0.930 165 K CB 0.009 32.483 32.500 -0.043 0.000 0.716 165 K HN 0.366 nan 8.250 nan 0.000 0.444 166 E N 0.034 120.189 120.200 -0.075 0.000 2.158 166 E HA -0.087 4.225 4.350 -0.064 0.000 0.191 166 E C 1.879 178.463 176.600 -0.027 0.000 0.982 166 E CA 0.768 57.162 56.400 -0.011 0.000 0.823 166 E CB 0.001 29.751 29.700 0.084 0.000 0.766 166 E HN 0.331 nan 8.360 nan 0.000 0.468 167 M N 0.232 119.745 119.600 -0.144 0.000 2.349 167 M HA 0.006 4.448 4.480 -0.064 0.000 0.266 167 M C 1.756 178.055 176.300 -0.002 0.000 1.076 167 M CA 0.840 56.045 55.300 -0.158 0.000 1.126 167 M CB -0.616 31.717 32.600 -0.445 0.000 1.392 167 M HN 0.090 nan 8.290 nan 0.000 0.440 168 E N -0.198 119.998 120.200 -0.008 0.000 2.153 168 E HA -0.125 4.187 4.350 -0.064 0.000 0.194 168 E C 2.081 178.709 176.600 0.047 0.000 0.988 168 E CA 0.911 57.332 56.400 0.035 0.000 0.811 168 E CB 0.139 29.854 29.700 0.025 0.000 0.746 168 E HN 0.212 nan 8.360 nan 0.000 0.466 169 V N 0.211 120.149 119.914 0.040 0.000 2.591 169 V HA -0.210 3.872 4.120 -0.064 0.000 0.249 169 V C 2.081 178.214 176.094 0.065 0.000 1.053 169 V CA 1.905 64.230 62.300 0.041 0.000 1.068 169 V CB -0.390 31.450 31.823 0.028 0.000 0.689 169 V HN 0.337 nan 8.190 nan 0.000 0.462 170 H N 0.715 119.770 119.070 -0.025 0.000 2.290 170 H HA -0.184 4.332 4.556 -0.066 0.000 0.298 170 H C 2.337 177.668 175.328 0.006 0.000 1.087 170 H CA 2.521 58.556 56.048 -0.021 0.000 1.291 170 H CB -0.225 29.511 29.762 -0.045 0.000 1.369 170 H HN 0.363 nan 8.280 nan 0.000 0.492 171 T N -0.498 114.154 114.554 0.164 0.000 2.788 171 T HA -0.170 4.141 4.350 -0.064 0.000 0.268 171 T C 1.938 176.665 174.700 0.046 0.000 1.044 171 T CA 1.611 63.777 62.100 0.109 0.000 1.139 171 T CB -0.521 68.431 68.868 0.141 0.000 0.867 171 T HN 0.463 nan 8.240 nan 0.000 0.454 172 T N 2.382 116.958 114.554 0.037 0.000 2.635 172 T HA -0.087 4.225 4.350 -0.064 0.000 0.267 172 T C -0.220 174.494 174.700 0.024 0.000 1.040 172 T CA 1.476 63.593 62.100 0.028 0.000 1.156 172 T CB -1.130 67.751 68.868 0.022 0.000 0.863 172 T HN 0.456 nan 8.240 nan 0.000 0.430 173 P HA 0.086 nan 4.420 nan 0.000 0.245 173 P C 1.100 178.471 177.300 0.118 0.000 1.206 173 P CA 0.941 64.070 63.100 0.048 0.000 0.781 173 P CB -0.152 31.566 31.700 0.030 0.000 0.994 174 T N -2.889 111.703 114.554 0.064 0.000 3.039 174 T HA 0.127 4.439 4.350 -0.064 0.000 0.250 174 T C 1.999 176.797 174.700 0.164 0.000 1.052 174 T CA -0.059 62.104 62.100 0.105 0.000 1.125 174 T CB -0.986 67.822 68.868 -0.101 0.000 0.908 174 T HN -0.050 nan 8.240 nan 0.000 0.473 175 L N 1.299 122.580 121.223 0.097 0.000 2.137 175 L HA -0.145 4.156 4.340 -0.064 0.000 0.213 175 L C 3.101 180.010 176.870 0.066 0.000 1.085 175 L CA 1.486 56.378 54.840 0.086 0.000 0.760 175 L CB -0.642 41.453 42.059 0.059 0.000 0.893 175 L HN 0.417 nan 8.230 nan 0.000 0.434 176 A N -1.507 121.325 122.820 0.021 0.000 2.172 176 A HA -0.174 4.108 4.320 -0.064 0.000 0.216 176 A C 1.636 179.114 177.584 -0.176 0.000 1.154 176 A CA 0.966 52.939 52.037 -0.106 0.000 0.701 176 A CB -0.576 18.301 19.000 -0.206 0.000 0.789 176 A HN 0.471 nan 8.150 nan 0.000 0.465 177 Y N -0.664 119.631 120.300 -0.009 0.000 2.466 177 Y HA 0.241 4.752 4.550 -0.066 0.000 0.272 177 Y C 1.546 177.475 175.900 0.049 0.000 1.169 177 Y CA 0.035 58.133 58.100 -0.002 0.000 1.285 177 Y CB -0.012 38.426 38.460 -0.037 0.000 1.078 177 Y HN 0.184 nan 8.280 nan 0.000 0.523 178 L N -0.162 121.159 121.223 0.164 0.000 2.551 178 L HA -0.097 4.205 4.340 -0.064 0.000 0.228 178 L C 1.974 178.925 176.870 0.134 0.000 1.153 178 L CA 0.517 55.463 54.840 0.177 0.000 0.851 178 L CB -0.346 41.803 42.059 0.150 0.000 0.959 178 L HN 0.257 nan 8.230 nan 0.000 0.451 179 V N -4.651 115.278 119.914 0.024 0.000 3.406 179 V HA 0.090 4.172 4.120 -0.064 0.000 0.263 179 V C 1.557 177.479 176.094 -0.286 0.000 1.172 179 V CA 1.069 63.307 62.300 -0.102 0.000 1.140 179 V CB -0.186 31.570 31.823 -0.112 0.000 0.784 179 V HN 0.352 nan 8.190 nan 0.000 0.467 180 N N -0.189 118.461 118.700 -0.085 0.000 2.503 180 N HA 0.275 4.977 4.740 -0.064 0.000 0.210 180 N C 0.068 175.753 175.510 0.291 0.000 1.077 180 N CA 0.664 53.698 53.050 -0.027 0.000 0.855 180 N CB 1.466 40.023 38.487 0.118 0.000 1.323 180 N HN 0.403 nan 8.380 nan 0.000 0.452 181 V N 1.461 121.619 119.914 0.406 0.000 2.656 181 V HA 0.395 4.477 4.120 -0.064 0.000 0.307 181 V C -0.384 175.976 176.094 0.444 0.000 1.051 181 V CA -0.907 61.658 62.300 0.442 0.000 0.893 181 V CB 2.428 34.474 31.823 0.371 0.000 0.999 181 V HN -0.075 nan 8.190 nan 0.000 0.426 182 K N 4.073 124.673 120.400 0.334 0.000 2.130 182 K HA 0.703 4.985 4.320 -0.064 0.000 0.268 182 K C -0.226 176.553 176.600 0.298 0.000 0.983 182 K CA -0.683 55.745 56.287 0.235 0.000 0.893 182 K CB 1.568 34.097 32.500 0.049 0.000 1.066 182 K HN 0.798 nan 8.250 nan 0.000 0.450 183 R N 1.078 121.731 120.500 0.255 0.000 2.854 183 R HA 0.581 4.883 4.340 -0.064 0.000 0.271 183 R C -1.175 175.160 176.300 0.058 0.000 0.996 183 R CA -1.184 55.008 56.100 0.154 0.000 0.961 183 R CB 1.755 32.225 30.300 0.283 0.000 1.182 183 R HN 0.393 nan 8.270 nan 0.000 0.479 184 K N 1.584 121.944 120.400 -0.067 0.000 2.543 184 K HA 0.316 4.598 4.320 -0.064 0.000 0.255 184 K C -2.021 174.481 176.600 -0.164 0.000 0.934 184 K CA -0.889 55.352 56.287 -0.075 0.000 0.810 184 K CB 2.031 34.510 32.500 -0.035 0.000 1.315 184 K HN 0.513 nan 8.250 nan 0.000 0.433 185 L N 4.882 125.974 121.223 -0.219 0.000 2.298 185 L HA 0.485 4.786 4.340 -0.064 0.000 0.284 185 L C -1.786 174.920 176.870 -0.274 0.000 1.013 185 L CA -0.114 54.613 54.840 -0.189 0.000 0.824 185 L CB 0.507 42.478 42.059 -0.147 0.000 1.221 185 L HN 0.548 nan 8.230 nan 0.000 0.418 186 Y N 3.130 123.419 120.300 -0.019 0.000 2.419 186 Y HA 0.543 5.040 4.550 -0.088 0.000 0.328 186 Y C -0.165 175.729 175.900 -0.010 0.000 1.162 186 Y CA -0.309 57.818 58.100 0.045 0.000 1.174 186 Y CB 1.280 39.826 38.460 0.142 0.000 1.228 186 Y HN 0.576 nan 8.280 nan 0.000 0.473 187 H N -0.760 118.494 119.070 0.307 0.000 2.492 187 H HA 0.460 4.977 4.556 -0.066 0.000 0.345 187 H C -0.181 175.204 175.328 0.096 0.000 1.136 187 H CA -0.370 55.809 56.048 0.218 0.000 1.202 187 H CB 1.930 31.800 29.762 0.180 0.000 1.524 187 H HN 0.643 nan 8.280 nan 0.000 0.506 188 S N 0.160 115.904 115.700 0.072 0.000 2.648 188 S HA 0.029 4.460 4.470 -0.064 0.000 0.270 188 S C -0.012 174.566 174.600 -0.037 0.000 1.080 188 S CA -0.232 57.987 58.200 0.031 0.000 1.159 188 S CB 0.576 63.789 63.200 0.021 0.000 1.091 188 S HN 0.680 nan 8.310 nan 0.000 0.605 189 T N 2.485 116.963 114.554 -0.127 0.000 2.819 189 T HA 0.317 4.628 4.350 -0.064 0.000 0.282 189 T C 1.401 176.039 174.700 -0.104 0.000 1.013 189 T CA 1.352 63.354 62.100 -0.163 0.000 1.159 189 T CB 0.029 68.716 68.868 -0.301 0.000 1.007 189 T HN 0.670 nan 8.240 nan 0.000 0.514 190 G N 2.310 111.062 108.800 -0.080 0.000 2.268 190 G HA2 -0.257 3.664 3.960 -0.064 0.000 0.240 190 G HA3 -0.257 3.664 3.960 -0.064 0.000 0.240 190 G C 0.720 175.611 174.900 -0.016 0.000 1.010 190 G CA 0.322 45.390 45.100 -0.053 0.000 0.618 190 G HN 0.646 nan 8.290 nan 0.000 0.516 191 L N -0.779 120.445 121.223 0.002 0.000 2.500 191 L HA 0.500 4.801 4.340 -0.064 0.000 0.219 191 L C 0.905 177.790 176.870 0.025 0.000 1.057 191 L CA 0.635 55.494 54.840 0.032 0.000 0.854 191 L CB 0.347 42.455 42.059 0.082 0.000 1.078 191 L HN 0.212 nan 8.230 nan 0.000 0.480 192 D N -1.865 118.544 120.400 0.014 0.000 2.752 192 D HA 0.168 4.769 4.640 -0.064 0.000 0.313 192 D C -1.074 175.223 176.300 -0.005 0.000 1.225 192 D CA -0.565 53.440 54.000 0.008 0.000 0.976 192 D CB 1.451 42.262 40.800 0.019 0.000 1.443 192 D HN -0.164 nan 8.370 nan 0.000 0.515 193 D N 0.750 121.147 120.400 -0.004 0.000 2.934 193 D HA 0.207 4.809 4.640 -0.064 0.000 0.237 193 D C -0.417 175.884 176.300 0.003 0.000 1.158 193 D CA 0.620 54.618 54.000 -0.002 0.000 0.971 193 D CB -0.006 40.793 40.800 -0.003 0.000 1.123 193 D HN 0.153 nan 8.370 nan 0.000 0.467 194 T N -1.155 113.397 114.554 -0.004 0.000 2.831 194 T HA 0.038 4.350 4.350 -0.064 0.000 0.333 194 T C -0.251 174.416 174.700 -0.056 0.000 1.684 194 T CA -0.595 61.506 62.100 0.002 0.000 1.049 194 T CB 1.650 70.524 68.868 0.010 0.000 1.518 194 T HN -0.218 nan 8.240 nan 0.000 0.491 195 D N 0.431 120.768 120.400 -0.104 0.000 2.216 195 D HA 0.278 4.880 4.640 -0.064 0.000 0.208 195 D C 0.150 175.905 176.300 -0.909 0.000 0.960 195 D CA 1.225 54.953 54.000 -0.453 0.000 0.861 195 D CB 0.216 40.796 40.800 -0.367 0.000 0.985 195 D HN 0.416 nan 8.370 nan 0.000 0.493 196 F N -0.529 119.494 119.950 0.123 0.000 2.629 196 F HA 0.510 4.996 4.527 -0.067 0.000 0.316 196 F C -0.330 175.472 175.800 0.003 0.000 1.081 196 F CA -1.079 56.948 58.000 0.046 0.000 0.954 196 F CB 1.676 40.684 39.000 0.013 0.000 1.337 196 F HN -0.406 nan 8.300 nan 0.000 0.474 197 I N 1.183 121.863 120.570 0.183 0.000 2.447 197 I HA 0.441 4.573 4.170 -0.064 0.000 0.287 197 I C -0.578 175.558 176.117 0.033 0.000 1.023 197 I CA -0.564 60.735 61.300 -0.000 0.000 1.083 197 I CB 2.219 40.108 38.000 -0.184 0.000 1.245 197 I HN 0.678 nan 8.210 nan 0.000 0.434 198 T N 2.134 116.655 114.554 -0.056 0.000 2.895 198 T HA 0.582 4.894 4.350 -0.064 0.000 0.283 198 T C -1.007 173.529 174.700 -0.274 0.000 1.014 198 T CA -0.741 61.266 62.100 -0.154 0.000 1.037 198 T CB 1.859 70.696 68.868 -0.052 0.000 1.006 198 T HN 0.422 nan 8.240 nan 0.000 0.468 199 Y N 1.913 121.823 120.300 -0.650 0.000 2.373 199 Y HA 0.661 5.191 4.550 -0.034 0.000 0.336 199 Y C -2.128 173.326 175.900 -0.743 0.000 0.979 199 Y CA -1.843 56.010 58.100 -0.412 0.000 1.080 199 Y CB 1.303 39.782 38.460 0.033 0.000 1.190 199 Y HN 0.747 nan 8.280 nan 0.000 0.446 200 F N 2.728 122.310 119.950 -0.612 0.000 2.613 200 F HA 0.628 5.122 4.527 -0.055 0.000 0.314 200 F C -0.857 174.608 175.800 -0.557 0.000 1.075 200 F CA -1.010 56.758 58.000 -0.387 0.000 0.945 200 F CB 2.406 41.319 39.000 -0.144 0.000 1.310 200 F HN 0.366 nan 8.300 nan 0.000 0.467 201 E N 0.401 120.564 120.200 -0.062 0.000 2.290 201 E HA 0.586 4.898 4.350 -0.064 0.000 0.274 201 E C -1.262 175.377 176.600 0.065 0.000 0.889 201 E CA -0.847 55.509 56.400 -0.073 0.000 0.760 201 E CB 2.823 32.495 29.700 -0.046 0.000 1.206 201 E HN 0.556 nan 8.360 nan 0.000 0.419 202 T N 0.534 115.140 114.554 0.088 0.000 2.840 202 T HA 0.175 4.487 4.350 -0.064 0.000 0.317 202 T C -1.077 173.760 174.700 0.228 0.000 1.401 202 T CA -0.406 61.822 62.100 0.214 0.000 1.028 202 T CB 1.732 70.726 68.868 0.211 0.000 1.317 202 T HN 0.449 nan 8.240 nan 0.000 0.495 203 D N 0.566 121.121 120.400 0.259 0.000 2.417 203 D HA 0.211 4.813 4.640 -0.064 0.000 0.207 203 D C -0.254 176.210 176.300 0.274 0.000 1.075 203 D CA 0.052 54.192 54.000 0.233 0.000 0.851 203 D CB 0.475 41.369 40.800 0.157 0.000 0.976 203 D HN 0.398 nan 8.370 nan 0.000 0.505 204 D N 0.565 121.097 120.400 0.220 0.000 2.458 204 D HA 0.118 4.719 4.640 -0.064 0.000 0.258 204 D C 1.241 177.623 176.300 0.137 0.000 1.134 204 D CA -0.283 53.814 54.000 0.161 0.000 0.915 204 D CB 0.472 41.346 40.800 0.123 0.000 1.028 204 D HN 0.086 nan 8.370 nan 0.000 0.508 205 L N 1.467 122.728 121.223 0.064 0.000 2.131 205 L HA -0.127 4.175 4.340 -0.064 0.000 0.210 205 L C 2.091 178.981 176.870 0.032 0.000 1.092 205 L CA 1.008 55.835 54.840 -0.021 0.000 0.759 205 L CB -0.322 41.596 42.059 -0.234 0.000 0.903 205 L HN 0.328 nan 8.230 nan 0.000 0.435 206 T N 0.053 114.623 114.554 0.028 0.000 2.720 206 T HA -0.192 4.119 4.350 -0.064 0.000 0.268 206 T C 2.012 176.745 174.700 0.055 0.000 1.037 206 T CA 1.429 63.545 62.100 0.028 0.000 1.144 206 T CB -0.215 68.668 68.868 0.025 0.000 0.864 206 T HN 0.465 nan 8.240 nan 0.000 0.444 207 A N 0.592 123.474 122.820 0.102 0.000 1.969 207 A HA 0.033 4.315 4.320 -0.064 0.000 0.218 207 A C 1.987 179.617 177.584 0.077 0.000 1.169 207 A CA 1.031 53.166 52.037 0.163 0.000 0.635 207 A CB -0.887 18.244 19.000 0.218 0.000 0.810 207 A HN 0.477 nan 8.150 nan 0.000 0.445 208 F N 1.367 121.270 119.950 -0.078 0.000 2.186 208 F HA -0.157 4.332 4.527 -0.063 0.000 0.299 208 F C 2.147 177.793 175.800 -0.258 0.000 1.090 208 F CA 1.681 59.558 58.000 -0.206 0.000 1.307 208 F CB -0.236 38.646 39.000 -0.196 0.000 1.019 208 F HN 0.424 nan 8.300 nan 0.000 0.489 209 N N 0.241 118.893 118.700 -0.080 0.000 2.058 209 N HA -0.243 4.459 4.740 -0.064 0.000 0.191 209 N C 1.521 176.892 175.510 -0.231 0.000 1.037 209 N CA 1.573 54.536 53.050 -0.145 0.000 0.848 209 N CB -0.351 38.100 38.487 -0.060 0.000 1.021 209 N HN 0.267 nan 8.380 nan 0.000 0.422 210 N N 1.281 119.878 118.700 -0.170 0.000 2.289 210 N HA -0.150 4.551 4.740 -0.064 0.000 0.184 210 N C 1.812 177.101 175.510 -0.368 0.000 1.016 210 N CA 0.517 53.476 53.050 -0.152 0.000 0.872 210 N CB -0.406 38.095 38.487 0.023 0.000 0.973 210 N HN 0.362 nan 8.380 nan 0.000 0.433 211 L N 0.634 121.409 121.223 -0.746 0.000 2.005 211 L HA -0.016 4.286 4.340 -0.064 0.000 0.207 211 L C 2.080 178.514 176.870 -0.727 0.000 1.072 211 L CA 1.506 55.662 54.840 -1.140 0.000 0.744 211 L CB -0.600 40.609 42.059 -1.416 0.000 0.895 211 L HN -0.027 nan 8.230 nan 0.000 0.433 212 M N -0.638 118.523 119.600 -0.732 0.000 2.144 212 M HA -0.221 4.221 4.480 -0.064 0.000 0.260 212 M C 2.387 178.598 176.300 -0.148 0.000 1.067 212 M CA 1.822 56.852 55.300 -0.451 0.000 1.095 212 M CB -1.177 31.112 32.600 -0.519 0.000 1.365 212 M HN 0.362 nan 8.290 nan 0.000 0.406 213 L N -1.248 119.875 121.223 -0.167 0.000 2.141 213 L HA -0.155 4.147 4.340 -0.064 0.000 0.209 213 L C 2.592 179.429 176.870 -0.056 0.000 1.094 213 L CA 0.673 55.478 54.840 -0.059 0.000 0.763 213 L CB -0.588 41.435 42.059 -0.061 0.000 0.908 213 L HN 0.230 nan 8.230 nan 0.000 0.437 214 S N -0.213 115.416 115.700 -0.119 0.000 2.374 214 S HA -0.166 4.265 4.470 -0.064 0.000 0.227 214 S C 1.801 176.356 174.600 -0.075 0.000 1.037 214 S CA 1.365 59.507 58.200 -0.097 0.000 1.024 214 S CB -0.104 63.008 63.200 -0.146 0.000 0.861 214 S HN 0.173 nan 8.310 nan 0.000 0.456 215 L N 0.826 122.007 121.223 -0.069 0.000 2.249 215 L HA 0.319 4.620 4.340 -0.064 0.000 0.207 215 L C 2.431 179.332 176.870 0.053 0.000 1.090 215 L CA 1.095 55.937 54.840 0.002 0.000 0.802 215 L CB -1.412 40.675 42.059 0.047 0.000 0.947 215 L HN 0.261 nan 8.230 nan 0.000 0.453 216 A N -1.039 121.850 122.820 0.115 0.000 1.978 216 A HA -0.245 4.037 4.320 -0.064 0.000 0.220 216 A C 2.046 179.574 177.584 -0.092 0.000 1.170 216 A CA 1.545 53.573 52.037 -0.015 0.000 0.636 216 A CB -0.399 18.670 19.000 0.115 0.000 0.810 216 A HN 0.566 nan 8.150 nan 0.000 0.448 217 Q N -0.578 119.191 119.800 -0.051 0.000 2.360 217 Q HA 0.200 4.502 4.340 -0.064 0.000 0.202 217 Q C 0.168 176.134 176.000 -0.056 0.000 0.915 217 Q CA 0.254 56.025 55.803 -0.053 0.000 0.943 217 Q CB 0.307 29.024 28.738 -0.035 0.000 1.064 217 Q HN 0.661 nan 8.270 nan 0.000 0.511 218 V N -3.030 116.847 119.914 -0.063 0.000 2.881 218 V HA 0.310 4.392 4.120 -0.064 0.000 0.316 218 V C 0.930 176.988 176.094 -0.059 0.000 1.070 218 V CA -0.963 61.311 62.300 -0.044 0.000 0.976 218 V CB 1.933 33.744 31.823 -0.020 0.000 1.038 218 V HN -0.046 nan 8.190 nan 0.000 0.446 219 K N 0.594 120.986 120.400 -0.015 0.000 2.113 219 K HA -0.236 4.046 4.320 -0.064 0.000 0.208 219 K C 1.905 178.561 176.600 0.092 0.000 1.047 219 K CA 2.282 58.584 56.287 0.025 0.000 0.928 219 K CB -0.138 32.421 32.500 0.099 0.000 0.716 219 K HN 0.963 nan 8.250 nan 0.000 0.446 220 E N 0.762 120.996 120.200 0.057 0.000 2.114 220 E HA -0.300 4.011 4.350 -0.064 0.000 0.199 220 E C 1.770 178.177 176.600 -0.321 0.000 1.008 220 E CA 1.516 57.882 56.400 -0.057 0.000 0.810 220 E CB -0.251 29.329 29.700 -0.199 0.000 0.739 220 E HN 0.465 nan 8.360 nan 0.000 0.456 221 N N 0.265 118.721 118.700 -0.408 0.000 2.348 221 N HA -0.164 4.537 4.740 -0.064 0.000 0.185 221 N C 1.316 176.468 175.510 -0.596 0.000 1.019 221 N CA 0.681 53.325 53.050 -0.677 0.000 0.880 221 N CB 0.032 38.198 38.487 -0.535 0.000 0.965 221 N HN 0.124 nan 8.380 nan 0.000 0.437 222 K N -0.586 119.538 120.400 -0.460 0.000 2.515 222 K HA -0.090 4.192 4.320 -0.064 0.000 0.196 222 K C 0.265 176.422 176.600 -0.739 0.000 1.038 222 K CA 0.741 56.673 56.287 -0.593 0.000 0.967 222 K CB 0.077 32.160 32.500 -0.695 0.000 0.780 222 K HN 0.270 nan 8.250 nan 0.000 0.483 223 F N -1.014 118.698 119.950 -0.396 0.000 2.706 223 F HA 0.132 4.620 4.527 -0.064 0.000 0.313 223 F C 0.327 175.991 175.800 -0.227 0.000 1.096 223 F CA -0.648 57.199 58.000 -0.256 0.000 1.219 223 F CB 0.250 39.118 39.000 -0.219 0.000 1.051 223 F HN -0.070 nan 8.300 nan 0.000 0.568 224 H N 1.384 120.391 119.070 -0.106 0.000 2.975 224 H HA 0.144 4.662 4.556 -0.063 0.000 0.303 224 H C 1.389 176.699 175.328 -0.030 0.000 1.023 224 H CA 0.132 56.118 56.048 -0.104 0.000 1.473 224 H CB 1.508 31.095 29.762 -0.292 0.000 1.498 224 H HN 0.147 nan 8.280 nan 0.000 0.549 225 V N 1.518 121.537 119.914 0.174 0.000 3.565 225 V HA 0.264 4.345 4.120 -0.064 0.000 0.260 225 V C 0.870 177.042 176.094 0.130 0.000 1.231 225 V CA 0.363 62.739 62.300 0.127 0.000 1.100 225 V CB 0.182 32.075 31.823 0.118 0.000 0.807 225 V HN 0.511 nan 8.190 nan 0.000 0.454 226 R N -0.834 119.760 120.500 0.158 0.000 2.564 226 R HA 0.409 4.711 4.340 -0.064 0.000 0.284 226 R C -2.313 174.094 176.300 0.178 0.000 1.031 226 R CA -0.583 55.602 56.100 0.142 0.000 0.904 226 R CB 1.935 32.297 30.300 0.103 0.000 1.199 226 R HN 0.317 nan 8.270 nan 0.000 0.443 227 W N 5.501 126.743 121.300 -0.095 0.000 1.375 227 W HA 0.431 5.054 4.660 -0.062 0.000 0.310 227 W C -0.358 176.098 176.519 -0.105 0.000 0.887 227 W CA 0.609 57.841 57.345 -0.190 0.000 1.672 227 W CB 0.781 30.083 29.460 -0.264 0.000 1.824 227 W HN 1.023 nan 8.180 nan 0.000 0.448 228 G N 0.462 109.231 108.800 -0.052 0.000 2.301 228 G HA2 0.149 4.070 3.960 -0.064 0.000 0.194 228 G HA3 0.149 4.070 3.960 -0.064 0.000 0.194 228 G C 0.198 175.072 174.900 -0.044 0.000 1.266 228 G CA -0.041 45.003 45.100 -0.093 0.000 1.210 228 G HN 0.815 nan 8.290 nan 0.000 0.524 229 S N 0.404 116.082 115.700 -0.037 0.000 3.484 229 S HA -0.086 4.346 4.470 -0.064 0.000 0.384 229 S C -2.087 172.493 174.600 -0.034 0.000 0.932 229 S CA 1.433 59.621 58.200 -0.021 0.000 1.293 229 S CB -1.567 61.638 63.200 0.008 0.000 0.919 229 S HN 1.025 nan 8.310 nan 0.000 0.540 230 P HA 0.511 nan 4.420 nan 0.000 0.298 230 P C -0.544 176.685 177.300 -0.119 0.000 1.334 230 P CA -0.596 62.457 63.100 -0.078 0.000 0.942 230 P CB 1.070 32.723 31.700 -0.078 0.000 1.162 231 T N 1.755 116.239 114.554 -0.118 0.000 2.738 231 T HA 0.263 4.575 4.350 -0.064 0.000 0.293 231 T C 0.111 174.717 174.700 -0.156 0.000 0.913 231 T CA 0.399 62.409 62.100 -0.149 0.000 1.103 231 T CB -0.666 68.115 68.868 -0.145 0.000 0.880 231 T HN 0.268 nan 8.240 nan 0.000 0.526 232 T N 5.174 119.604 114.554 -0.206 0.000 2.770 232 T HA 0.462 4.774 4.350 -0.064 0.000 0.297 232 T C -0.507 174.083 174.700 -0.184 0.000 0.997 232 T CA -0.672 61.291 62.100 -0.228 0.000 0.949 232 T CB 0.518 69.138 68.868 -0.414 0.000 0.941 232 T HN 0.342 nan 8.240 nan 0.000 0.457 233 L N 3.769 124.931 121.223 -0.101 0.000 2.342 233 L HA 0.855 5.157 4.340 -0.064 0.000 0.276 233 L C -0.073 176.825 176.870 0.045 0.000 0.997 233 L CA -0.061 54.734 54.840 -0.074 0.000 0.838 233 L CB 0.812 42.784 42.059 -0.145 0.000 1.224 233 L HN 0.685 nan 8.230 nan 0.000 0.416 234 G N 1.902 110.794 108.800 0.153 0.000 3.222 234 G HA2 0.619 4.540 3.960 -0.064 0.000 0.263 234 G HA3 0.619 4.540 3.960 -0.064 0.000 0.263 234 G C -1.273 173.766 174.900 0.231 0.000 1.312 234 G CA -0.502 44.737 45.100 0.232 0.000 0.934 234 G HN 0.507 nan 8.290 nan 0.000 0.577 235 T N 0.118 114.793 114.554 0.201 0.000 2.861 235 T HA 0.534 4.846 4.350 -0.064 0.000 0.287 235 T C -0.433 174.179 174.700 -0.147 0.000 1.003 235 T CA -0.315 61.825 62.100 0.067 0.000 0.977 235 T CB 0.832 69.789 68.868 0.148 0.000 0.996 235 T HN 0.319 nan 8.240 nan 0.000 0.448 236 I N 6.099 126.469 120.570 -0.333 0.000 2.416 236 I HA 0.364 4.495 4.170 -0.064 0.000 0.288 236 I C 0.364 176.029 176.117 -0.753 0.000 1.051 236 I CA -0.177 60.928 61.300 -0.324 0.000 1.375 236 I CB 0.311 38.239 38.000 -0.120 0.000 1.407 236 I HN 0.570 nan 8.210 nan 0.000 0.516 237 H N 2.786 121.792 119.070 -0.106 0.000 2.960 237 H HA 0.250 4.768 4.556 -0.064 0.000 0.323 237 H C -0.568 174.660 175.328 -0.167 0.000 1.326 237 H CA -0.927 55.050 56.048 -0.118 0.000 1.124 237 H CB 1.656 31.356 29.762 -0.104 0.000 1.853 237 H HN 0.518 nan 8.280 nan 0.000 0.536 238 S N 1.280 116.992 115.700 0.020 0.000 2.562 238 S HA 0.045 4.476 4.470 -0.064 0.000 0.281 238 S C -1.779 172.773 174.600 -0.080 0.000 1.333 238 S CA -0.764 57.407 58.200 -0.049 0.000 1.052 238 S CB 1.269 64.452 63.200 -0.028 0.000 0.884 238 S HN 0.306 nan 8.310 nan 0.000 0.506 239 P HA -0.272 nan 4.420 nan 0.000 0.219 239 P C 1.386 178.632 177.300 -0.089 0.000 1.161 239 P CA 2.345 65.382 63.100 -0.106 0.000 0.909 239 P CB -0.139 31.541 31.700 -0.033 0.000 0.793 240 E N -1.266 118.903 120.200 -0.052 0.000 2.150 240 E HA -0.178 4.133 4.350 -0.064 0.000 0.193 240 E C 1.516 178.073 176.600 -0.071 0.000 0.985 240 E CA 1.129 57.500 56.400 -0.048 0.000 0.814 240 E CB -0.931 28.755 29.700 -0.024 0.000 0.752 240 E HN 0.199 nan 8.360 nan 0.000 0.466 241 D N 1.027 121.380 120.400 -0.078 0.000 2.117 241 D HA -0.113 4.489 4.640 -0.064 0.000 0.197 241 D C 2.145 178.344 176.300 -0.167 0.000 0.987 241 D CA 1.065 54.996 54.000 -0.115 0.000 0.829 241 D CB -0.162 40.572 40.800 -0.111 0.000 0.961 241 D HN 0.103 nan 8.370 nan 0.000 0.460 242 V N 1.544 121.362 119.914 -0.160 0.000 2.287 242 V HA -0.235 3.847 4.120 -0.064 0.000 0.248 242 V C 2.443 178.427 176.094 -0.184 0.000 1.053 242 V CA 1.099 63.293 62.300 -0.177 0.000 1.027 242 V CB -0.316 31.381 31.823 -0.209 0.000 0.646 242 V HN 0.202 nan 8.190 nan 0.000 0.447 243 I N -0.257 120.197 120.570 -0.193 0.000 2.252 243 I HA -0.182 3.949 4.170 -0.064 0.000 0.245 243 I C 2.445 178.527 176.117 -0.058 0.000 1.102 243 I CA 1.543 62.742 61.300 -0.169 0.000 1.385 243 I CB -1.208 36.706 38.000 -0.143 0.000 1.064 243 I HN 0.371 nan 8.210 nan 0.000 0.414 244 K N 0.911 121.277 120.400 -0.056 0.000 2.103 244 K HA -0.134 4.148 4.320 -0.064 0.000 0.207 244 K C 2.100 178.687 176.600 -0.021 0.000 1.048 244 K CA 1.567 57.837 56.287 -0.027 0.000 0.930 244 K CB -0.093 32.380 32.500 -0.046 0.000 0.716 244 K HN 0.304 nan 8.250 nan 0.000 0.444 245 A N 0.818 123.602 122.820 -0.059 0.000 2.067 245 A HA -0.022 4.260 4.320 -0.064 0.000 0.217 245 A C 1.877 179.477 177.584 0.027 0.000 1.156 245 A CA 0.788 52.798 52.037 -0.044 0.000 0.683 245 A CB -0.241 18.692 19.000 -0.113 0.000 0.808 245 A HN 0.159 nan 8.150 nan 0.000 0.455 246 L N -1.179 120.072 121.223 0.047 0.000 2.492 246 L HA 0.001 4.302 4.340 -0.064 0.000 0.223 246 L C 2.706 179.777 176.870 0.335 0.000 1.132 246 L CA 0.542 55.466 54.840 0.141 0.000 0.850 246 L CB -0.239 41.834 42.059 0.024 0.000 0.966 246 L HN 0.450 nan 8.230 nan 0.000 0.454 247 A N 0.148 123.115 122.820 0.246 0.000 1.871 247 A HA -0.052 4.229 4.320 -0.064 0.000 0.211 247 A C 0.890 178.534 177.584 0.100 0.000 1.207 247 A CA 0.628 52.823 52.037 0.263 0.000 0.620 247 A CB -0.288 18.797 19.000 0.141 0.000 0.860 247 A HN 0.432 nan 8.150 nan 0.000 0.450 248 D N 0.000 120.436 120.400 0.061 0.000 6.856 248 D HA 0.000 4.602 4.640 -0.064 0.000 0.175 248 D CA 0.000 54.011 54.000 0.019 0.000 0.868 248 D CB 0.000 40.804 40.800 0.007 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683