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_R 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 0.000 176.651 176.600 0.086 0.000 0.988 8 K CA 0.000 56.313 56.287 0.043 0.000 0.838 8 K CB 0.000 32.515 32.500 0.024 0.000 1.064 9 I N 3.105 123.729 120.570 0.090 0.000 2.439 9 I HA 0.243 4.413 4.170 0.000 0.000 0.285 9 I C -0.569 175.589 176.117 0.068 0.000 1.021 9 I CA -0.588 60.788 61.300 0.126 0.000 1.091 9 I CB 1.702 39.758 38.000 0.094 0.000 1.242 9 I HN 0.373 nan 8.210 nan 0.000 0.439 10 E N 5.971 126.221 120.200 0.082 0.000 2.175 10 E HA 0.246 4.596 4.350 0.000 0.000 0.278 10 E C 0.569 177.181 176.600 0.020 0.000 0.969 10 E CA -0.383 56.044 56.400 0.045 0.000 0.796 10 E CB 2.435 32.167 29.700 0.054 0.000 1.104 10 E HN 0.523 nan 8.360 nan 0.000 0.395 11 R N 2.644 123.144 120.500 0.001 0.000 2.066 11 R HA -0.095 4.245 4.340 0.000 0.000 0.232 11 R C 1.851 178.145 176.300 -0.011 0.000 1.131 11 R CA 1.887 57.976 56.100 -0.017 0.000 0.955 11 R CB -0.419 29.869 30.300 -0.021 0.000 0.851 11 R HN 0.622 nan 8.270 nan 0.000 0.432 12 G N -1.196 107.605 108.800 0.003 0.000 2.471 12 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 12 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 12 G C 1.124 176.033 174.900 0.014 0.000 1.125 12 G CA 1.100 46.205 45.100 0.008 0.000 0.775 12 G HN 0.365 nan 8.290 nan 0.000 0.548 13 T N 0.408 114.978 114.554 0.025 0.000 2.939 13 T HA 0.090 4.440 4.350 0.000 0.000 0.254 13 T C 2.221 176.951 174.700 0.049 0.000 1.041 13 T CA 0.350 62.478 62.100 0.046 0.000 1.142 13 T CB 0.028 68.939 68.868 0.072 0.000 0.874 13 T HN 0.199 nan 8.240 nan 0.000 0.452 14 I N 0.982 121.566 120.570 0.023 0.000 2.493 14 I HA -0.009 4.161 4.170 0.000 0.000 0.254 14 I C 1.560 177.618 176.117 -0.097 0.000 1.160 14 I CA 1.035 62.295 61.300 -0.066 0.000 1.445 14 I CB 0.033 37.913 38.000 -0.199 0.000 1.086 14 I HN 0.192 nan 8.210 nan 0.000 0.433 15 L N -0.745 120.439 121.223 -0.065 0.000 2.341 15 L HA -0.061 4.279 4.340 0.000 0.000 0.214 15 L C 2.280 179.114 176.870 -0.061 0.000 1.115 15 L CA 0.696 55.491 54.840 -0.075 0.000 0.820 15 L CB -0.774 41.250 42.059 -0.059 0.000 0.944 15 L HN 0.105 nan 8.230 nan 0.000 0.452 16 T N -1.000 113.539 114.554 -0.026 0.000 2.904 16 T HA -0.077 4.273 4.350 0.000 0.000 0.267 16 T C 0.964 175.658 174.700 -0.009 0.000 1.059 16 T CA 0.858 62.953 62.100 -0.008 0.000 1.137 16 T CB 0.005 68.881 68.868 0.013 0.000 0.879 16 T HN 0.276 nan 8.240 nan 0.000 0.467 17 Q N 1.253 121.053 119.800 0.000 0.000 2.260 17 Q HA 0.289 4.629 4.340 0.000 0.000 0.238 17 Q C -2.333 173.659 176.000 -0.014 0.000 0.948 17 Q CA -2.116 53.700 55.803 0.022 0.000 0.895 17 Q CB 0.936 29.734 28.738 0.101 0.000 1.218 17 Q HN 0.201 nan 8.270 nan 0.000 0.470 18 P HA 0.080 nan 4.420 nan 0.000 0.276 18 P C -0.075 177.203 177.300 -0.036 0.000 1.261 18 P CA 0.139 63.219 63.100 -0.034 0.000 0.800 18 P CB 0.617 32.301 31.700 -0.027 0.000 1.066 19 G N -0.775 107.966 108.800 -0.098 0.000 2.160 19 G HA2 -0.174 3.786 3.960 0.000 0.000 0.251 19 G HA3 -0.174 3.786 3.960 0.000 0.000 0.251 19 G C -0.158 174.602 174.900 -0.233 0.000 1.008 19 G CA -0.014 44.992 45.100 -0.155 0.000 0.724 19 G HN 0.512 nan 8.290 nan 0.000 0.514 20 V N 0.915 120.690 119.914 -0.232 0.000 2.394 20 V HA 0.620 4.740 4.120 0.000 0.000 0.282 20 V C 0.386 176.349 176.094 -0.218 0.000 1.031 20 V CA -0.863 61.298 62.300 -0.231 0.000 0.881 20 V CB 1.012 32.711 31.823 -0.207 0.000 0.982 20 V HN 0.214 nan 8.190 nan 0.000 0.451 21 F N 2.804 122.793 119.950 0.066 0.000 2.427 21 F HA 0.585 5.112 4.527 -0.000 0.000 0.352 21 F C 1.066 176.925 175.800 0.099 0.000 1.100 21 F CA -0.021 58.045 58.000 0.109 0.000 1.191 21 F CB 0.998 40.031 39.000 0.055 0.000 1.128 21 F HN 0.529 nan 8.300 nan 0.000 0.533 22 G N 2.104 111.070 108.800 0.276 0.000 2.416 22 G HA2 0.576 4.536 3.960 0.000 0.000 0.324 22 G HA3 0.576 4.536 3.960 0.000 0.000 0.324 22 G C -1.721 173.106 174.900 -0.122 0.000 1.194 22 G CA -0.615 44.388 45.100 -0.162 0.000 0.922 22 G HN 0.485 nan 8.290 nan 0.000 0.467 23 V N 2.921 122.701 119.914 -0.223 0.000 2.380 23 V HA 0.376 4.496 4.120 0.000 0.000 0.286 23 V C -1.003 175.009 176.094 -0.136 0.000 1.015 23 V CA -0.660 61.598 62.300 -0.069 0.000 0.834 23 V CB 0.796 32.611 31.823 -0.014 0.000 1.009 23 V HN 0.624 nan 8.190 nan 0.000 0.428 24 F N 2.630 122.586 119.950 0.010 0.000 2.385 24 F HA 0.576 5.103 4.527 -0.000 0.000 0.360 24 F C 0.748 176.609 175.800 0.102 0.000 1.122 24 F CA -0.332 57.732 58.000 0.107 0.000 1.090 24 F CB 1.796 40.803 39.000 0.012 0.000 1.150 24 F HN 0.353 nan 8.300 nan 0.000 0.472 25 T N 3.922 118.682 114.554 0.344 0.000 2.864 25 T HA 0.449 4.799 4.350 0.000 0.000 0.299 25 T C -0.303 174.480 174.700 0.139 0.000 1.011 25 T CA -0.706 61.468 62.100 0.123 0.000 0.975 25 T CB 0.928 69.803 68.868 0.011 0.000 0.962 25 T HN 0.227 nan 8.240 nan 0.000 0.448 26 M N 3.779 123.373 119.600 -0.010 0.000 2.108 26 M HA 0.523 5.003 4.480 0.000 0.000 0.354 26 M C -0.858 175.343 176.300 -0.165 0.000 1.229 26 M CA -0.372 54.951 55.300 0.038 0.000 1.081 26 M CB -0.093 32.509 32.600 0.003 0.000 1.606 26 M HN 0.498 nan 8.290 nan 0.000 0.467 27 F N 1.839 121.636 119.950 -0.256 0.000 2.507 27 F HA 0.635 5.162 4.527 0.000 0.000 0.327 27 F C 0.270 175.849 175.800 -0.368 0.000 1.068 27 F CA -0.753 57.040 58.000 -0.346 0.000 0.965 27 F CB 1.473 40.042 39.000 -0.718 0.000 1.192 27 F HN 0.312 nan 8.300 nan 0.000 0.476 28 K N 3.074 123.545 120.400 0.118 0.000 2.471 28 K HA 0.502 4.822 4.320 0.000 0.000 0.252 28 K C -1.343 175.334 176.600 0.129 0.000 0.938 28 K CA -0.567 55.759 56.287 0.065 0.000 0.796 28 K CB 1.353 33.850 32.500 -0.005 0.000 1.161 28 K HN 0.628 nan 8.250 nan 0.000 0.425 29 L N 4.007 125.277 121.223 0.078 0.000 2.439 29 L HA 0.272 4.612 4.340 0.000 0.000 0.269 29 L C 0.793 177.735 176.870 0.121 0.000 1.179 29 L CA -0.129 54.751 54.840 0.066 0.000 0.828 29 L CB 0.478 42.501 42.059 -0.061 0.000 1.106 29 L HN 0.487 nan 8.230 nan 0.000 0.467 30 R N 2.861 123.458 120.500 0.162 0.000 2.500 30 R HA 0.218 4.558 4.340 0.000 0.000 0.277 30 R C -1.605 174.819 176.300 0.207 0.000 1.026 30 R CA -1.703 54.502 56.100 0.175 0.000 1.058 30 R CB 0.512 30.914 30.300 0.169 0.000 1.078 30 R HN 0.337 nan 8.270 nan 0.000 0.509 31 P HA -0.183 nan 4.420 nan 0.000 0.218 31 P C 0.214 177.605 177.300 0.152 0.000 1.146 31 P CA 1.345 64.534 63.100 0.147 0.000 0.813 31 P CB 0.090 31.851 31.700 0.101 0.000 0.778 32 D N -2.332 118.161 120.400 0.155 0.000 2.325 32 D HA -0.114 4.526 4.640 0.000 0.000 0.234 32 D C 1.445 177.850 176.300 0.175 0.000 1.122 32 D CA -0.186 53.890 54.000 0.127 0.000 0.850 32 D CB -1.159 39.697 40.800 0.094 0.000 0.921 32 D HN 0.386 nan 8.370 nan 0.000 0.513 33 W N 1.895 123.222 121.300 0.044 0.000 2.525 33 W HA -0.004 4.657 4.660 0.000 0.000 0.288 33 W C 0.577 177.114 176.519 0.031 0.000 1.200 33 W CA 0.087 57.458 57.345 0.042 0.000 1.349 33 W CB -0.191 29.307 29.460 0.063 0.000 1.102 33 W HN -0.162 nan 8.180 nan 0.000 0.558 34 N N 1.531 120.215 118.700 -0.026 0.000 2.503 34 N HA -0.169 4.571 4.740 0.000 0.000 0.189 34 N C 1.163 176.548 175.510 -0.208 0.000 1.048 34 N CA 1.338 54.290 53.050 -0.164 0.000 0.905 34 N CB -0.373 38.129 38.487 0.025 0.000 0.951 34 N HN 0.381 nan 8.380 nan 0.000 0.446 35 K N 0.028 120.331 120.400 -0.162 0.000 2.373 35 K HA 0.174 4.494 4.320 0.000 0.000 0.200 35 K C -0.204 176.307 176.600 -0.148 0.000 1.054 35 K CA -0.087 56.129 56.287 -0.119 0.000 1.065 35 K CB 1.014 33.488 32.500 -0.043 0.000 0.886 35 K HN -0.112 nan 8.250 nan 0.000 0.546 36 V N 3.741 123.516 119.914 -0.232 0.000 2.637 36 V HA 0.072 4.192 4.120 0.000 0.000 0.296 36 V C -2.240 173.699 176.094 -0.258 0.000 1.046 36 V CA -1.714 60.454 62.300 -0.220 0.000 1.066 36 V CB 0.348 32.025 31.823 -0.244 0.000 0.968 36 V HN 0.109 nan 8.190 nan 0.000 0.483 37 P HA -0.079 nan 4.420 nan 0.000 0.252 37 P C -0.161 177.037 177.300 -0.169 0.000 1.147 37 P CA 0.409 63.425 63.100 -0.139 0.000 0.779 37 P CB 0.094 31.739 31.700 -0.092 0.000 0.733 38 V N 3.778 123.594 119.914 -0.164 0.000 2.420 38 V HA 0.226 4.346 4.120 0.000 0.000 0.274 38 V C 1.007 177.043 176.094 -0.096 0.000 1.003 38 V CA 1.967 64.178 62.300 -0.150 0.000 1.092 38 V CB -0.744 31.004 31.823 -0.125 0.000 1.002 38 V HN 0.891 nan 8.190 nan 0.000 0.473 39 A N 4.498 127.266 122.820 -0.086 0.000 3.569 39 A HA -0.095 4.225 4.320 0.000 0.000 0.195 39 A C 1.606 179.163 177.584 -0.045 0.000 1.297 39 A CA 0.560 52.566 52.037 -0.053 0.000 1.174 39 A CB -1.197 17.775 19.000 -0.047 0.000 0.811 39 A HN 0.667 nan 8.150 nan 0.000 0.391 40 E N 0.276 120.439 120.200 -0.061 0.000 2.150 40 E HA -0.080 4.270 4.350 0.000 0.000 0.193 40 E C 2.064 178.636 176.600 -0.047 0.000 0.985 40 E CA 1.143 57.515 56.400 -0.045 0.000 0.814 40 E CB -0.054 29.613 29.700 -0.054 0.000 0.752 40 E HN 0.588 nan 8.360 nan 0.000 0.466 41 R N -0.040 120.375 120.500 -0.141 0.000 2.090 41 R HA -0.027 4.313 4.340 0.000 0.000 0.228 41 R C 2.270 178.574 176.300 0.008 0.000 1.110 41 R CA 0.904 56.884 56.100 -0.201 0.000 0.973 41 R CB 0.170 30.152 30.300 -0.531 0.000 0.869 41 R HN -0.041 nan 8.270 nan 0.000 0.440 42 K N -0.662 119.725 120.400 -0.022 0.000 2.076 42 K HA 0.007 4.327 4.320 0.000 0.000 0.204 42 K C 1.831 178.447 176.600 0.027 0.000 1.051 42 K CA 1.254 57.548 56.287 0.011 0.000 0.949 42 K CB -0.262 32.231 32.500 -0.013 0.000 0.726 42 K HN 0.230 nan 8.250 nan 0.000 0.443 43 G N 0.701 109.512 108.800 0.018 0.000 2.882 43 G HA2 -0.024 3.936 3.960 0.000 0.000 0.206 43 G HA3 -0.024 3.936 3.960 0.000 0.000 0.206 43 G C 1.339 176.262 174.900 0.039 0.000 1.155 43 G CA 0.711 45.823 45.100 0.021 0.000 0.800 43 G HN 0.290 nan 8.290 nan 0.000 0.524 44 A N 0.543 123.406 122.820 0.072 0.000 2.021 44 A HA 0.491 4.811 4.320 0.000 0.000 0.216 44 A C 2.639 180.255 177.584 0.054 0.000 1.163 44 A CA 1.473 53.564 52.037 0.090 0.000 0.676 44 A CB -0.271 18.851 19.000 0.204 0.000 0.818 44 A HN 0.526 nan 8.150 nan 0.000 0.453 45 A N -0.050 122.794 122.820 0.039 0.000 1.969 45 A HA -0.080 4.240 4.320 0.000 0.000 0.218 45 A C 1.908 179.503 177.584 0.020 0.000 1.169 45 A CA 1.917 53.961 52.037 0.011 0.000 0.635 45 A CB -0.326 18.672 19.000 -0.005 0.000 0.810 45 A HN 0.540 nan 8.150 nan 0.000 0.445 46 E N 0.212 120.426 120.200 0.024 0.000 2.028 46 E HA -0.193 4.157 4.350 0.000 0.000 0.191 46 E C 1.918 178.541 176.600 0.038 0.000 0.988 46 E CA 1.538 57.953 56.400 0.026 0.000 0.799 46 E CB -0.326 29.385 29.700 0.019 0.000 0.755 46 E HN 0.644 nan 8.360 nan 0.000 0.447 47 E N -0.566 119.656 120.200 0.037 0.000 2.169 47 E HA -0.238 4.112 4.350 0.000 0.000 0.202 47 E C 1.917 178.559 176.600 0.069 0.000 1.016 47 E CA 1.675 58.099 56.400 0.040 0.000 0.817 47 E CB 0.009 29.723 29.700 0.023 0.000 0.736 47 E HN 0.204 nan 8.360 nan 0.000 0.462 48 V N 0.742 120.709 119.914 0.089 0.000 2.379 48 V HA -0.197 3.923 4.120 0.000 0.000 0.245 48 V C 2.424 178.609 176.094 0.151 0.000 1.044 48 V CA 1.845 64.240 62.300 0.159 0.000 1.036 48 V CB -0.446 31.493 31.823 0.193 0.000 0.664 48 V HN 0.242 nan 8.190 nan 0.000 0.453 49 K N 0.260 120.716 120.400 0.093 0.000 2.063 49 K HA -0.231 4.089 4.320 0.000 0.000 0.208 49 K C 2.197 178.847 176.600 0.083 0.000 1.048 49 K CA 1.656 57.986 56.287 0.072 0.000 0.928 49 K CB -0.086 32.437 32.500 0.037 0.000 0.713 49 K HN 0.370 nan 8.250 nan 0.000 0.442 50 K N 0.284 120.731 120.400 0.079 0.000 2.217 50 K HA -0.112 4.208 4.320 0.000 0.000 0.202 50 K C 1.999 178.670 176.600 0.119 0.000 1.051 50 K CA 0.620 56.953 56.287 0.077 0.000 0.952 50 K CB -0.030 32.502 32.500 0.054 0.000 0.736 50 K HN 0.065 nan 8.250 nan 0.000 0.453 51 L N 1.266 122.585 121.223 0.160 0.000 2.072 51 L HA -0.076 4.264 4.340 0.000 0.000 0.205 51 L C 1.779 178.873 176.870 0.374 0.000 1.079 51 L CA 1.461 56.453 54.840 0.254 0.000 0.752 51 L CB -0.106 42.081 42.059 0.213 0.000 0.906 51 L HN 0.099 nan 8.230 nan 0.000 0.436 52 I N -0.718 120.021 120.570 0.283 0.000 2.315 52 I HA -0.255 3.915 4.170 0.000 0.000 0.248 52 I C 2.176 178.368 176.117 0.124 0.000 1.117 52 I CA 1.239 62.654 61.300 0.191 0.000 1.404 52 I CB -0.319 37.744 38.000 0.104 0.000 1.071 52 I HN 0.308 nan 8.210 nan 0.000 0.419 53 E N 0.633 120.895 120.200 0.103 0.000 2.208 53 E HA -0.202 4.148 4.350 0.000 0.000 0.193 53 E C 2.072 178.705 176.600 0.055 0.000 0.988 53 E CA 0.520 56.956 56.400 0.059 0.000 0.828 53 E CB 0.031 29.755 29.700 0.040 0.000 0.763 53 E HN 0.337 nan 8.360 nan 0.000 0.478 54 K N 0.619 121.073 120.400 0.090 0.000 2.057 54 K HA -0.145 4.175 4.320 0.000 0.000 0.207 54 K C 0.563 177.090 176.600 -0.122 0.000 1.049 54 K CA 1.205 57.490 56.287 -0.003 0.000 0.931 54 K CB 0.010 32.525 32.500 0.026 0.000 0.714 54 K HN 0.186 nan 8.250 nan 0.000 0.440 55 H N 0.350 119.458 119.070 0.063 0.000 2.655 55 H HA 0.177 4.733 4.556 -0.000 0.000 0.309 55 H C 0.715 176.026 175.328 -0.028 0.000 1.180 55 H CA -0.166 55.899 56.048 0.029 0.000 1.087 55 H CB 0.588 30.383 29.762 0.055 0.000 1.494 55 H HN 0.147 nan 8.280 nan 0.000 0.515 56 K N 0.319 120.742 120.400 0.038 0.000 2.015 56 K HA -0.171 4.149 4.320 0.000 0.000 0.216 56 K C 0.509 177.120 176.600 0.019 0.000 1.052 56 K CA 1.787 58.083 56.287 0.015 0.000 0.937 56 K CB 0.121 32.624 32.500 0.006 0.000 0.719 56 K HN 0.371 nan 8.250 nan 0.000 0.446 57 D N -0.569 119.846 120.400 0.025 0.000 2.368 57 D HA 0.049 4.689 4.640 0.000 0.000 0.218 57 D C 0.693 177.033 176.300 0.067 0.000 1.112 57 D CA 0.212 54.236 54.000 0.040 0.000 0.834 57 D CB 0.309 41.123 40.800 0.024 0.000 0.953 57 D HN 0.168 nan 8.370 nan 0.000 0.505 58 N N -0.267 118.479 118.700 0.076 0.000 2.606 58 N HA 0.035 4.775 4.740 0.000 0.000 0.208 58 N C 0.778 176.327 175.510 0.065 0.000 1.046 58 N CA 0.509 53.626 53.050 0.111 0.000 0.891 58 N CB 1.531 40.144 38.487 0.209 0.000 1.344 58 N HN 0.126 nan 8.380 nan 0.000 0.437 59 V N -1.767 118.136 119.914 -0.018 0.000 3.181 59 V HA 0.670 4.790 4.120 0.000 0.000 0.307 59 V C -1.543 174.443 176.094 -0.181 0.000 1.310 59 V CA -1.099 61.119 62.300 -0.137 0.000 1.067 59 V CB 2.480 34.135 31.823 -0.280 0.000 1.081 59 V HN -0.086 nan 8.190 nan 0.000 0.453 60 L N 1.243 122.332 121.223 -0.225 0.000 2.372 60 L HA 0.805 5.145 4.340 0.000 0.000 0.274 60 L C -0.875 175.847 176.870 -0.247 0.000 0.988 60 L CA -0.253 54.467 54.840 -0.201 0.000 0.833 60 L CB 1.606 43.575 42.059 -0.151 0.000 1.236 60 L HN 0.695 nan 8.230 nan 0.000 0.410 61 V N 4.039 123.799 119.914 -0.257 0.000 2.481 61 V HA 0.545 4.665 4.120 0.000 0.000 0.286 61 V C -0.576 175.448 176.094 -0.117 0.000 1.042 61 V CA -0.473 61.692 62.300 -0.226 0.000 0.928 61 V CB 1.574 33.227 31.823 -0.283 0.000 0.986 61 V HN 0.678 nan 8.190 nan 0.000 0.462 62 D N 3.193 123.553 120.400 -0.067 0.000 2.896 62 D HA 0.518 5.158 4.640 0.000 0.000 0.241 62 D C -1.377 174.684 176.300 -0.398 0.000 1.188 62 D CA -0.356 53.490 54.000 -0.257 0.000 0.879 62 D CB 2.834 43.510 40.800 -0.205 0.000 1.553 62 D HN 0.291 nan 8.370 nan 0.000 0.515 63 L N 2.990 123.780 121.223 -0.721 0.000 2.365 63 L HA 0.520 4.860 4.340 0.000 0.000 0.273 63 L C -1.790 174.484 176.870 -0.994 0.000 1.000 63 L CA -0.568 53.756 54.840 -0.859 0.000 0.819 63 L CB 1.292 42.913 42.059 -0.730 0.000 1.284 63 L HN 0.280 nan 8.230 nan 0.000 0.418 64 Y N 4.221 124.171 120.300 -0.583 0.000 2.477 64 Y HA 0.569 5.119 4.550 0.000 0.000 0.347 64 Y C -0.658 175.140 175.900 -0.170 0.000 0.981 64 Y CA -0.986 56.852 58.100 -0.436 0.000 1.033 64 Y CB 1.929 39.918 38.460 -0.786 0.000 1.245 64 Y HN 0.481 nan 8.280 nan 0.000 0.455 65 L N 3.081 124.408 121.223 0.173 0.000 2.261 65 L HA 0.395 4.735 4.340 0.000 0.000 0.289 65 L C 0.798 177.816 176.870 0.246 0.000 1.059 65 L CA 0.346 55.307 54.840 0.202 0.000 0.816 65 L CB 0.553 42.734 42.059 0.203 0.000 1.191 65 L HN 0.878 nan 8.230 nan 0.000 0.431 66 T N 0.906 115.615 114.554 0.259 0.000 3.001 66 T HA 0.152 4.502 4.350 0.000 0.000 0.251 66 T C 0.999 175.784 174.700 0.142 0.000 1.040 66 T CA -0.262 61.968 62.100 0.217 0.000 0.985 66 T CB -0.202 68.808 68.868 0.237 0.000 1.011 66 T HN 0.538 nan 8.240 nan 0.000 0.509 67 R N 1.340 121.923 120.500 0.138 0.000 2.504 67 R HA 0.335 4.675 4.340 0.000 0.000 0.291 67 R C 1.456 177.803 176.300 0.079 0.000 0.974 67 R CA 1.482 57.641 56.100 0.097 0.000 1.077 67 R CB -0.590 29.771 30.300 0.102 0.000 0.926 67 R HN 0.508 nan 8.270 nan 0.000 0.407 68 G N 3.232 112.066 108.800 0.056 0.000 2.176 68 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 68 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 68 G C 0.385 175.312 174.900 0.045 0.000 0.979 68 G CA 0.298 45.427 45.100 0.047 0.000 0.641 68 G HN 0.579 nan 8.290 nan 0.000 0.530 69 L N -0.768 120.486 121.223 0.051 0.000 2.878 69 L HA 0.393 4.733 4.340 0.000 0.000 0.253 69 L C 0.247 177.128 176.870 0.017 0.000 1.135 69 L CA 0.114 54.979 54.840 0.041 0.000 0.943 69 L CB 0.466 42.566 42.059 0.069 0.000 1.307 69 L HN 0.047 nan 8.230 nan 0.000 0.545 70 E N -0.635 119.573 120.200 0.014 0.000 2.266 70 E HA 0.294 4.644 4.350 0.000 0.000 0.268 70 E C 0.289 176.863 176.600 -0.044 0.000 0.879 70 E CA -0.171 56.219 56.400 -0.017 0.000 0.762 70 E CB 2.182 31.875 29.700 -0.012 0.000 1.199 70 E HN -0.130 nan 8.360 nan 0.000 0.422 71 T N 1.181 115.695 114.554 -0.067 0.000 2.701 71 T HA -0.104 4.246 4.350 0.000 0.000 0.263 71 T C 0.860 175.455 174.700 -0.175 0.000 1.040 71 T CA 1.278 63.318 62.100 -0.100 0.000 1.147 71 T CB -0.074 68.739 68.868 -0.092 0.000 0.865 71 T HN 0.375 nan 8.240 nan 0.000 0.426 72 N N 1.469 120.054 118.700 -0.192 0.000 2.376 72 N HA 0.267 5.007 4.740 0.000 0.000 0.249 72 N C -0.845 174.523 175.510 -0.237 0.000 1.140 72 N CA -0.359 52.490 53.050 -0.334 0.000 0.870 72 N CB 0.478 38.800 38.487 -0.274 0.000 1.124 72 N HN 0.323 nan 8.380 nan 0.000 0.505 73 S N -1.774 113.842 115.700 -0.139 0.000 2.556 73 S HA 0.244 4.714 4.470 0.000 0.000 0.280 73 S C -0.692 173.906 174.600 -0.003 0.000 1.141 73 S CA -0.908 57.256 58.200 -0.060 0.000 0.883 73 S CB 1.632 64.839 63.200 0.011 0.000 1.103 73 S HN -0.113 nan 8.310 nan 0.000 0.453 74 D N 0.762 121.163 120.400 0.002 0.000 2.301 74 D HA 0.291 4.931 4.640 0.000 0.000 0.206 74 D C 0.358 176.818 176.300 0.266 0.000 0.979 74 D CA 1.139 55.211 54.000 0.120 0.000 0.874 74 D CB 0.143 41.038 40.800 0.157 0.000 0.968 74 D HN 0.642 nan 8.370 nan 0.000 0.510 75 F N -0.167 119.869 119.950 0.143 0.000 2.744 75 F HA 0.543 5.070 4.527 0.000 0.000 0.311 75 F C -1.899 174.063 175.800 0.269 0.000 1.144 75 F CA -1.858 56.212 58.000 0.116 0.000 0.938 75 F CB 0.823 39.777 39.000 -0.076 0.000 1.292 75 F HN -0.204 nan 8.300 nan 0.000 0.444 76 F N 0.465 120.569 119.950 0.256 0.000 2.619 76 F HA 0.843 5.370 4.527 0.000 0.000 0.308 76 F C -2.291 173.653 175.800 0.240 0.000 1.097 76 F CA -1.722 56.424 58.000 0.244 0.000 0.953 76 F CB 1.424 40.546 39.000 0.203 0.000 1.287 76 F HN 0.491 nan 8.300 nan 0.000 0.446 77 F N 2.223 122.423 119.950 0.417 0.000 2.399 77 F HA 0.635 5.162 4.527 0.000 0.000 0.328 77 F C 0.213 176.172 175.800 0.265 0.000 1.084 77 F CA -0.591 57.528 58.000 0.198 0.000 1.053 77 F CB 1.731 40.824 39.000 0.156 0.000 1.209 77 F HN 0.628 nan 8.300 nan 0.000 0.502 78 R N 3.840 124.511 120.500 0.286 0.000 2.360 78 R HA 0.530 4.870 4.340 0.000 0.000 0.318 78 R C -1.785 174.412 176.300 -0.172 0.000 0.950 78 R CA -0.482 55.511 56.100 -0.178 0.000 0.837 78 R CB 0.575 30.792 30.300 -0.138 0.000 1.165 78 R HN 0.507 nan 8.270 nan 0.000 0.458 79 I N 3.752 124.159 120.570 -0.272 0.000 2.362 79 I HA 0.305 4.475 4.170 0.000 0.000 0.289 79 I C -0.571 175.408 176.117 -0.229 0.000 0.994 79 I CA -0.956 60.206 61.300 -0.231 0.000 1.158 79 I CB 1.443 39.336 38.000 -0.177 0.000 1.315 79 I HN 0.637 nan 8.210 nan 0.000 0.451 80 N N 4.206 122.788 118.700 -0.197 0.000 2.443 80 N HA 0.806 5.546 4.740 0.000 0.000 0.295 80 N C -0.619 174.799 175.510 -0.153 0.000 1.076 80 N CA -0.358 52.608 53.050 -0.140 0.000 0.919 80 N CB 2.278 40.682 38.487 -0.137 0.000 1.176 80 N HN 0.817 nan 8.380 nan 0.000 0.487 81 A N 0.825 123.578 122.820 -0.112 0.000 2.604 81 A HA 0.375 4.695 4.320 0.000 0.000 0.295 81 A C -1.256 176.315 177.584 -0.021 0.000 1.067 81 A CA -0.591 51.404 52.037 -0.070 0.000 0.683 81 A CB 0.384 19.407 19.000 0.038 0.000 1.281 81 A HN 0.724 nan 8.150 nan 0.000 0.407 82 Y N 0.042 120.436 120.300 0.155 0.000 2.511 82 Y HA 0.246 4.796 4.550 -0.000 0.000 0.279 82 Y C 0.458 176.530 175.900 0.286 0.000 1.157 82 Y CA 0.743 58.952 58.100 0.182 0.000 1.300 82 Y CB 0.681 39.198 38.460 0.095 0.000 1.052 82 Y HN 0.635 nan 8.280 nan 0.000 0.529 83 D N -0.815 119.795 120.400 0.350 0.000 2.686 83 D HA 0.162 4.803 4.640 0.000 0.000 0.249 83 D C 0.376 176.671 176.300 -0.009 0.000 1.260 83 D CA -0.339 53.769 54.000 0.179 0.000 0.910 83 D CB 1.437 42.315 40.800 0.130 0.000 1.323 83 D HN -0.066 nan 8.370 nan 0.000 0.561 84 L N 4.295 125.302 121.223 -0.359 0.000 2.046 84 L HA 0.031 4.371 4.340 0.000 0.000 0.208 84 L C 2.113 178.872 176.870 -0.187 0.000 1.077 84 L CA 2.372 56.937 54.840 -0.458 0.000 0.747 84 L CB -0.703 40.858 42.059 -0.830 0.000 0.896 84 L HN 0.592 nan 8.230 nan 0.000 0.432 85 A N -0.743 121.995 122.820 -0.137 0.000 1.971 85 A HA -0.330 3.990 4.320 0.000 0.000 0.222 85 A C 2.358 179.939 177.584 -0.005 0.000 1.182 85 A CA 2.430 54.434 52.037 -0.055 0.000 0.649 85 A CB -0.561 18.421 19.000 -0.029 0.000 0.818 85 A HN 0.547 nan 8.150 nan 0.000 0.458 86 K N -0.896 119.516 120.400 0.019 0.000 2.186 86 K HA 0.195 4.516 4.320 0.000 0.000 0.202 86 K C 2.313 178.952 176.600 0.065 0.000 1.052 86 K CA 0.730 57.059 56.287 0.069 0.000 0.965 86 K CB -0.222 32.338 32.500 0.099 0.000 0.746 86 K HN 0.436 nan 8.250 nan 0.000 0.457 87 A N 1.559 124.394 122.820 0.025 0.000 1.877 87 A HA -0.276 4.044 4.320 0.000 0.000 0.216 87 A C 2.174 179.788 177.584 0.049 0.000 1.186 87 A CA 1.592 53.645 52.037 0.025 0.000 0.620 87 A CB -0.587 18.410 19.000 -0.005 0.000 0.822 87 A HN 0.351 nan 8.150 nan 0.000 0.443 88 Q N -0.664 119.140 119.800 0.008 0.000 1.985 88 Q HA -0.210 4.130 4.340 0.000 0.000 0.207 88 Q C 2.098 178.102 176.000 0.006 0.000 0.996 88 Q CA 2.769 58.572 55.803 0.001 0.000 0.851 88 Q CB -0.506 28.219 28.738 -0.022 0.000 0.921 88 Q HN 0.610 nan 8.270 nan 0.000 0.418 89 T N 1.005 115.571 114.554 0.021 0.000 2.721 89 T HA -0.226 4.124 4.350 0.000 0.000 0.268 89 T C 1.334 176.017 174.700 -0.028 0.000 1.038 89 T CA 1.599 63.715 62.100 0.026 0.000 1.145 89 T CB -0.584 68.337 68.868 0.087 0.000 0.858 89 T HN 0.416 nan 8.240 nan 0.000 0.459 90 F N 1.832 121.672 119.950 -0.184 0.000 2.060 90 F HA -0.072 4.455 4.527 -0.000 0.000 0.295 90 F C 2.210 177.863 175.800 -0.245 0.000 1.120 90 F CA 1.192 58.945 58.000 -0.411 0.000 1.205 90 F CB -0.439 38.275 39.000 -0.478 0.000 0.986 90 F HN -0.076 nan 8.300 nan 0.000 0.470 91 M N 0.512 119.945 119.600 -0.278 0.000 2.089 91 M HA -0.253 4.227 4.480 0.000 0.000 0.257 91 M C 2.377 178.578 176.300 -0.164 0.000 1.071 91 M CA 1.720 56.866 55.300 -0.256 0.000 1.096 91 M CB -1.573 31.031 32.600 0.007 0.000 1.330 91 M HN 0.212 nan 8.290 nan 0.000 0.403 92 R N 0.098 120.533 120.500 -0.108 0.000 2.117 92 R HA -0.179 4.161 4.340 0.000 0.000 0.243 92 R C 2.009 178.246 176.300 -0.104 0.000 1.143 92 R CA 1.745 57.809 56.100 -0.061 0.000 0.968 92 R CB -0.025 30.251 30.300 -0.040 0.000 0.863 92 R HN 0.528 nan 8.270 nan 0.000 0.444 93 E N -1.161 118.922 120.200 -0.195 0.000 2.170 93 E HA -0.133 4.217 4.350 0.000 0.000 0.191 93 E C 1.573 178.018 176.600 -0.259 0.000 0.981 93 E CA 0.526 56.813 56.400 -0.190 0.000 0.830 93 E CB -0.073 29.541 29.700 -0.143 0.000 0.775 93 E HN 0.290 nan 8.360 nan 0.000 0.470 94 F N 2.358 121.975 119.950 -0.555 0.000 2.126 94 F HA -0.158 4.369 4.527 0.000 0.000 0.299 94 F C 1.911 177.563 175.800 -0.246 0.000 1.096 94 F CA 1.454 59.166 58.000 -0.481 0.000 1.255 94 F CB 0.068 38.650 39.000 -0.697 0.000 0.997 94 F HN -0.232 nan 8.300 nan 0.000 0.479 95 R N -0.381 119.959 120.500 -0.268 0.000 2.357 95 R HA -0.025 4.315 4.340 0.000 0.000 0.202 95 R C 1.803 177.965 176.300 -0.229 0.000 1.047 95 R CA 0.843 56.801 56.100 -0.237 0.000 1.034 95 R CB -0.350 29.991 30.300 0.068 0.000 0.875 95 R HN 0.223 nan 8.270 nan 0.000 0.473 96 S N -0.688 114.870 115.700 -0.236 0.000 2.511 96 S HA 0.023 4.493 4.470 0.000 0.000 0.214 96 S C 0.770 175.256 174.600 -0.190 0.000 0.997 96 S CA -0.061 58.041 58.200 -0.162 0.000 0.908 96 S CB 0.571 63.708 63.200 -0.105 0.000 0.803 96 S HN 0.225 nan 8.310 nan 0.000 0.504 97 T N 1.584 115.950 114.554 -0.313 0.000 2.734 97 T HA 0.031 4.381 4.350 0.000 0.000 0.314 97 T C 1.567 176.125 174.700 -0.236 0.000 1.057 97 T CA 0.561 62.487 62.100 -0.290 0.000 1.047 97 T CB 0.575 69.185 68.868 -0.431 0.000 0.991 97 T HN 0.208 nan 8.240 nan 0.000 0.540 98 T N 1.947 116.426 114.554 -0.126 0.000 2.701 98 T HA -0.107 4.243 4.350 0.000 0.000 0.263 98 T C 2.155 176.840 174.700 -0.025 0.000 1.040 98 T CA 1.645 63.733 62.100 -0.021 0.000 1.147 98 T CB -0.403 68.507 68.868 0.071 0.000 0.865 98 T HN 0.540 nan 8.240 nan 0.000 0.426 99 V N 1.839 121.681 119.914 -0.119 0.000 2.282 99 V HA -0.164 3.956 4.120 0.000 0.000 0.249 99 V C 2.895 178.805 176.094 -0.307 0.000 1.057 99 V CA 1.988 64.134 62.300 -0.257 0.000 1.032 99 V CB -1.794 29.849 31.823 -0.300 0.000 0.645 99 V HN 0.571 nan 8.190 nan 0.000 0.447 100 G N 0.114 108.521 108.800 -0.656 0.000 2.505 100 G HA2 -0.307 3.653 3.960 0.000 0.000 0.220 100 G HA3 -0.307 3.653 3.960 0.000 0.000 0.220 100 G C 1.594 176.376 174.900 -0.197 0.000 1.145 100 G CA 1.157 45.868 45.100 -0.648 0.000 0.761 100 G HN 0.550 nan 8.290 nan 0.000 0.571 101 K N -0.028 120.290 120.400 -0.137 0.000 2.442 101 K HA 0.011 4.332 4.320 0.000 0.000 0.198 101 K C 1.119 177.752 176.600 0.054 0.000 1.042 101 K CA 0.797 57.071 56.287 -0.022 0.000 0.958 101 K CB 0.017 32.511 32.500 -0.011 0.000 0.766 101 K HN 0.304 nan 8.250 nan 0.000 0.474 102 N N -0.413 118.331 118.700 0.074 0.000 2.200 102 N HA 0.132 4.872 4.740 0.000 0.000 0.224 102 N C -1.074 174.512 175.510 0.128 0.000 1.179 102 N CA -0.228 52.915 53.050 0.155 0.000 0.877 102 N CB 1.506 40.196 38.487 0.338 0.000 1.072 102 N HN 0.031 nan 8.380 nan 0.000 0.519 103 A N -0.031 122.869 122.820 0.134 0.000 2.449 103 A HA 0.527 4.847 4.320 0.000 0.000 0.302 103 A C -1.438 176.325 177.584 0.300 0.000 1.048 103 A CA -0.791 51.375 52.037 0.215 0.000 0.708 103 A CB 1.458 20.611 19.000 0.254 0.000 1.274 103 A HN -0.032 nan 8.150 nan 0.000 0.410 104 D N 0.767 121.342 120.400 0.292 0.000 2.229 104 D HA 0.420 5.060 4.640 0.000 0.000 0.249 104 D C -0.296 176.101 176.300 0.161 0.000 1.027 104 D CA -0.151 53.973 54.000 0.207 0.000 0.923 104 D CB 1.975 42.831 40.800 0.093 0.000 1.174 104 D HN 0.192 nan 8.370 nan 0.000 0.443 105 V N 2.234 122.093 119.914 -0.091 0.000 2.427 105 V HA 0.053 4.173 4.120 0.000 0.000 0.268 105 V C 0.517 176.423 176.094 -0.313 0.000 1.046 105 V CA 0.050 62.149 62.300 -0.335 0.000 0.970 105 V CB 0.282 31.893 31.823 -0.354 0.000 1.001 105 V HN 0.499 nan 8.190 nan 0.000 0.476 106 F N 1.600 121.431 119.950 -0.199 0.000 2.704 106 F HA 0.380 4.907 4.527 0.000 0.000 0.304 106 F C 1.124 176.849 175.800 -0.124 0.000 1.094 106 F CA 0.205 58.131 58.000 -0.123 0.000 1.275 106 F CB 0.790 39.737 39.000 -0.089 0.000 1.073 106 F HN 0.412 nan 8.300 nan 0.000 0.586 107 E N -0.319 119.860 120.200 -0.035 0.000 2.381 107 E HA 0.299 4.649 4.350 0.000 0.000 0.286 107 E C -1.284 175.267 176.600 -0.081 0.000 0.960 107 E CA -0.184 56.184 56.400 -0.053 0.000 0.793 107 E CB 2.284 31.960 29.700 -0.040 0.000 1.225 107 E HN -0.201 nan 8.360 nan 0.000 0.420 108 T N 2.743 117.263 114.554 -0.057 0.000 2.937 108 T HA 0.526 4.876 4.350 0.000 0.000 0.297 108 T C -0.252 174.453 174.700 0.009 0.000 0.991 108 T CA -0.538 61.548 62.100 -0.024 0.000 0.990 108 T CB 0.755 69.595 68.868 -0.047 0.000 0.991 108 T HN 0.194 nan 8.240 nan 0.000 0.440 109 L N 3.178 124.441 121.223 0.066 0.000 2.325 109 L HA 0.705 5.045 4.340 0.000 0.000 0.281 109 L C -0.637 176.311 176.870 0.130 0.000 1.004 109 L CA -1.132 53.748 54.840 0.067 0.000 0.823 109 L CB 1.835 43.895 42.059 0.001 0.000 1.236 109 L HN 0.362 nan 8.230 nan 0.000 0.415 110 V N 2.114 122.084 119.914 0.093 0.000 2.513 110 V HA 0.905 5.025 4.120 0.000 0.000 0.299 110 V C 0.353 176.543 176.094 0.160 0.000 1.035 110 V CA -0.318 62.054 62.300 0.121 0.000 0.889 110 V CB 1.732 33.607 31.823 0.085 0.000 0.988 110 V HN 0.918 nan 8.190 nan 0.000 0.440 111 G N 2.243 111.183 108.800 0.234 0.000 2.660 111 G HA2 0.631 4.591 3.960 0.000 0.000 0.290 111 G HA3 0.631 4.591 3.960 0.000 0.000 0.290 111 G C -2.126 173.013 174.900 0.399 0.000 1.432 111 G CA -0.504 44.774 45.100 0.298 0.000 0.807 111 G HN 0.634 nan 8.290 nan 0.000 0.485 112 V N -0.537 119.576 119.914 0.331 0.000 2.876 112 V HA 0.759 4.879 4.120 0.000 0.000 0.312 112 V C -0.003 176.188 176.094 0.162 0.000 1.085 112 V CA -0.477 61.893 62.300 0.117 0.000 0.945 112 V CB 2.412 34.106 31.823 -0.214 0.000 1.017 112 V HN 0.885 nan 8.190 nan 0.000 0.428 113 T N 5.917 120.463 114.554 -0.013 0.000 2.869 113 T HA 0.486 4.836 4.350 0.000 0.000 0.295 113 T C -0.487 174.198 174.700 -0.026 0.000 0.987 113 T CA -0.137 61.938 62.100 -0.041 0.000 1.109 113 T CB 0.391 69.148 68.868 -0.184 0.000 0.932 113 T HN 0.662 nan 8.240 nan 0.000 0.518 114 K N 2.893 123.305 120.400 0.020 0.000 2.444 114 K HA 0.544 4.865 4.320 0.000 0.000 0.252 114 K C -2.419 174.148 176.600 -0.055 0.000 0.993 114 K CA -1.957 54.264 56.287 -0.110 0.000 0.847 114 K CB 1.164 33.442 32.500 -0.369 0.000 1.340 114 K HN 0.336 nan 8.250 nan 0.000 0.446 115 P HA 0.037 nan 4.420 nan 0.000 0.271 115 P C -0.462 176.822 177.300 -0.025 0.000 1.238 115 P CA -0.237 62.842 63.100 -0.035 0.000 0.794 115 P CB 0.416 32.091 31.700 -0.042 0.000 0.959 116 L N 2.065 123.290 121.223 0.003 0.000 2.455 116 L HA 0.026 4.366 4.340 0.000 0.000 0.272 116 L C 1.675 178.525 176.870 -0.034 0.000 1.174 116 L CA 0.109 54.964 54.840 0.025 0.000 0.869 116 L CB -0.063 42.023 42.059 0.045 0.000 1.130 116 L HN 0.312 nan 8.230 nan 0.000 0.474 117 N N 1.481 120.129 118.700 -0.086 0.000 2.409 117 N HA -0.032 4.708 4.740 0.000 0.000 0.174 117 N C 0.751 176.013 175.510 -0.413 0.000 1.037 117 N CA 1.004 53.867 53.050 -0.311 0.000 0.898 117 N CB 0.333 38.528 38.487 -0.488 0.000 1.010 117 N HN 0.538 nan 8.380 nan 0.000 0.445 118 Y N -0.212 120.132 120.300 0.072 0.000 2.769 118 Y HA 0.355 4.905 4.550 -0.000 0.000 0.266 118 Y C 0.728 176.657 175.900 0.048 0.000 1.091 118 Y CA -0.227 57.907 58.100 0.056 0.000 1.272 118 Y CB 0.471 38.968 38.460 0.061 0.000 1.469 118 Y HN -0.161 nan 8.280 nan 0.000 0.475 119 I N 2.126 122.830 120.570 0.223 0.000 2.781 119 I HA 0.187 4.357 4.170 0.000 0.000 0.303 119 I C 0.483 176.660 176.117 0.100 0.000 1.161 119 I CA -0.300 61.089 61.300 0.148 0.000 1.341 119 I CB -1.726 36.360 38.000 0.144 0.000 1.585 119 I HN 0.083 nan 8.210 nan 0.000 0.567 120 S N 1.113 116.862 115.700 0.081 0.000 2.745 120 S HA 0.401 4.871 4.470 0.000 0.000 0.292 120 S C 1.120 175.748 174.600 0.048 0.000 1.133 120 S CA -0.652 57.580 58.200 0.053 0.000 0.998 120 S CB 2.362 65.583 63.200 0.034 0.000 1.087 120 S HN 0.385 nan 8.310 nan 0.000 0.551 121 K N 0.019 120.441 120.400 0.036 0.000 2.147 121 K HA -0.125 4.195 4.320 0.000 0.000 0.205 121 K C 0.886 177.504 176.600 0.029 0.000 1.049 121 K CA 1.758 58.064 56.287 0.032 0.000 0.936 121 K CB -0.269 32.246 32.500 0.026 0.000 0.722 121 K HN 0.627 nan 8.250 nan 0.000 0.446 122 D N 0.237 120.653 120.400 0.026 0.000 2.137 122 D HA -0.080 4.560 4.640 0.000 0.000 0.202 122 D C 1.590 177.908 176.300 0.030 0.000 0.970 122 D CA 1.163 55.177 54.000 0.023 0.000 0.837 122 D CB 0.143 40.953 40.800 0.016 0.000 0.981 122 D HN 0.188 nan 8.370 nan 0.000 0.475 123 K N -0.220 120.203 120.400 0.039 0.000 2.211 123 K HA 0.107 4.427 4.320 0.000 0.000 0.201 123 K C 0.761 177.395 176.600 0.057 0.000 1.052 123 K CA 0.375 56.692 56.287 0.051 0.000 0.973 123 K CB 0.496 33.038 32.500 0.069 0.000 0.766 123 K HN -0.168 nan 8.250 nan 0.000 0.466 124 S N 0.558 116.293 115.700 0.059 0.000 2.407 124 S HA 0.204 4.674 4.470 0.000 0.000 0.166 124 S C -2.263 172.367 174.600 0.050 0.000 1.445 124 S CA -1.229 57.007 58.200 0.059 0.000 1.260 124 S CB 0.513 63.760 63.200 0.079 0.000 1.401 124 S HN -0.047 nan 8.310 nan 0.000 0.379 125 P HA -0.057 nan 4.420 nan 0.000 0.216 125 P C 1.627 178.949 177.300 0.035 0.000 1.150 125 P CA 1.393 64.513 63.100 0.035 0.000 0.843 125 P CB -0.175 31.541 31.700 0.028 0.000 0.787 126 G N 0.310 109.130 108.800 0.034 0.000 2.404 126 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 126 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 126 G C 1.684 176.607 174.900 0.038 0.000 1.174 126 G CA 0.415 45.535 45.100 0.032 0.000 0.780 126 G HN 0.226 nan 8.290 nan 0.000 0.537 127 L N 0.717 121.968 121.223 0.046 0.000 2.217 127 L HA -0.016 4.324 4.340 0.000 0.000 0.211 127 L C 2.621 179.528 176.870 0.061 0.000 1.107 127 L CA 0.643 55.516 54.840 0.055 0.000 0.783 127 L CB -0.261 41.838 42.059 0.065 0.000 0.919 127 L HN 0.285 nan 8.230 nan 0.000 0.442 128 N N 0.594 119.329 118.700 0.059 0.000 2.270 128 N HA -0.160 4.580 4.740 0.000 0.000 0.181 128 N C 1.862 177.403 175.510 0.052 0.000 1.016 128 N CA 1.195 54.281 53.050 0.060 0.000 0.870 128 N CB 0.219 38.739 38.487 0.055 0.000 0.979 128 N HN 0.309 nan 8.380 nan 0.000 0.431 129 A N 0.498 123.344 122.820 0.044 0.000 1.940 129 A HA -0.030 4.290 4.320 0.000 0.000 0.219 129 A C 2.260 179.869 177.584 0.041 0.000 1.176 129 A CA 1.825 53.885 52.037 0.038 0.000 0.631 129 A CB -1.166 17.853 19.000 0.031 0.000 0.814 129 A HN 0.460 nan 8.150 nan 0.000 0.446 130 G N -0.826 108.001 108.800 0.045 0.000 2.484 130 G HA2 0.027 3.987 3.960 0.000 0.000 0.218 130 G HA3 0.027 3.987 3.960 0.000 0.000 0.218 130 G C 1.423 176.358 174.900 0.058 0.000 1.130 130 G CA 0.988 46.116 45.100 0.046 0.000 0.784 130 G HN 0.488 nan 8.290 nan 0.000 0.543 131 L N 1.329 122.592 121.223 0.067 0.000 2.162 131 L HA 0.161 4.501 4.340 0.000 0.000 0.205 131 L C 2.730 179.644 176.870 0.074 0.000 1.086 131 L CA 2.094 56.982 54.840 0.080 0.000 0.778 131 L CB -0.087 42.024 42.059 0.087 0.000 0.928 131 L HN 0.222 nan 8.230 nan 0.000 0.446 132 S N -1.727 114.010 115.700 0.062 0.000 2.575 132 S HA 0.098 4.568 4.470 0.000 0.000 0.215 132 S C 0.641 175.271 174.600 0.050 0.000 0.966 132 S CA 0.136 58.368 58.200 0.055 0.000 0.911 132 S CB -0.443 62.785 63.200 0.046 0.000 0.780 132 S HN 0.497 nan 8.310 nan 0.000 0.514 133 S N 0.245 115.975 115.700 0.050 0.000 2.386 133 S HA 0.779 5.249 4.470 0.000 0.000 0.152 133 S C -0.551 174.075 174.600 0.044 0.000 1.511 133 S CA -0.194 58.033 58.200 0.044 0.000 1.246 133 S CB 0.455 63.676 63.200 0.035 0.000 1.338 133 S HN 1.176 nan 8.310 nan 0.000 0.409 134 A N 1.132 123.984 122.820 0.054 0.000 2.562 134 A HA 0.715 5.035 4.320 0.000 0.000 0.305 134 A C -0.499 177.131 177.584 0.076 0.000 1.059 134 A CA -0.197 51.871 52.037 0.053 0.000 0.835 134 A CB 0.950 19.979 19.000 0.048 0.000 1.299 134 A HN 0.956 nan 8.150 nan 0.000 0.392 135 T N 1.030 115.628 114.554 0.072 0.000 2.863 135 T HA 0.581 4.931 4.350 0.000 0.000 0.285 135 T C -0.462 174.313 174.700 0.125 0.000 1.009 135 T CA -0.391 61.773 62.100 0.106 0.000 0.989 135 T CB 0.776 69.697 68.868 0.088 0.000 1.004 135 T HN 1.096 nan 8.240 nan 0.000 0.455 136 Y N 3.454 123.790 120.300 0.061 0.000 2.810 136 Y HA 0.354 4.904 4.550 -0.000 0.000 0.332 136 Y C 0.347 176.277 175.900 0.050 0.000 1.243 136 Y CA 0.975 59.114 58.100 0.066 0.000 1.537 136 Y CB 0.212 38.717 38.460 0.076 0.000 1.265 136 Y HN 0.694 nan 8.280 nan 0.000 0.572 137 S N 3.366 118.746 115.700 -0.533 0.000 2.638 137 S HA 0.774 5.244 4.470 0.000 0.000 0.302 137 S C -0.004 174.315 174.600 -0.468 0.000 1.096 137 S CA -0.218 57.771 58.200 -0.352 0.000 0.953 137 S CB 1.399 64.489 63.200 -0.183 0.000 1.107 137 S HN 1.408 nan 8.310 nan 0.000 0.503 138 G N 2.348 111.036 108.800 -0.186 0.000 2.645 138 G HA2 -0.154 3.806 3.960 0.000 0.000 0.239 138 G HA3 -0.154 3.806 3.960 0.000 0.000 0.239 138 G C -3.100 171.804 174.900 0.006 0.000 1.331 138 G CA -0.845 44.193 45.100 -0.103 0.000 0.890 138 G HN 0.611 nan 8.290 nan 0.000 0.572 139 P HA 0.539 nan 4.420 nan 0.000 0.275 139 P C 0.228 177.661 177.300 0.222 0.000 1.228 139 P CA 0.440 63.612 63.100 0.119 0.000 0.786 139 P CB 0.770 32.515 31.700 0.075 0.000 0.927 140 A N 5.063 127.977 122.820 0.157 0.000 2.566 140 A HA 0.200 4.520 4.320 0.000 0.000 0.245 140 A C -1.677 175.946 177.584 0.066 0.000 1.056 140 A CA -0.706 51.397 52.037 0.109 0.000 0.757 140 A CB -1.410 17.612 19.000 0.037 0.000 0.979 140 A HN 0.454 nan 8.150 nan 0.000 0.508 141 P HA 0.051 nan 4.420 nan 0.000 0.262 141 P C 0.177 177.421 177.300 -0.092 0.000 1.182 141 P CA 0.256 63.363 63.100 0.010 0.000 0.761 141 P CB 0.571 32.234 31.700 -0.060 0.000 0.795 142 R N 1.668 122.057 120.500 -0.186 0.000 2.223 142 R HA 0.099 4.439 4.340 0.000 0.000 0.198 142 R C 0.134 176.102 176.300 -0.553 0.000 0.984 142 R CA 0.689 56.512 56.100 -0.462 0.000 1.018 142 R CB 0.082 29.952 30.300 -0.716 0.000 0.945 142 R HN 0.515 nan 8.270 nan 0.000 0.479 143 Y N -0.904 119.350 120.300 -0.077 0.000 2.446 143 Y HA 0.434 4.984 4.550 -0.000 0.000 0.345 143 Y C -0.276 175.535 175.900 -0.148 0.000 0.984 143 Y CA -1.125 56.913 58.100 -0.102 0.000 1.058 143 Y CB 1.854 40.239 38.460 -0.125 0.000 1.220 143 Y HN -0.353 nan 8.280 nan 0.000 0.455 144 V N 5.189 125.108 119.914 0.009 0.000 2.581 144 V HA 0.623 4.743 4.120 0.000 0.000 0.303 144 V C -1.132 174.826 176.094 -0.227 0.000 1.041 144 V CA -0.778 61.415 62.300 -0.178 0.000 0.907 144 V CB 1.246 32.914 31.823 -0.259 0.000 0.994 144 V HN 0.589 nan 8.190 nan 0.000 0.442 145 I N 6.954 127.311 120.570 -0.355 0.000 2.418 145 I HA 0.482 4.652 4.170 0.000 0.000 0.287 145 I C -0.473 175.502 176.117 -0.237 0.000 1.008 145 I CA -0.711 60.417 61.300 -0.287 0.000 1.104 145 I CB 1.483 39.246 38.000 -0.394 0.000 1.264 145 I HN 0.230 nan 8.210 nan 0.000 0.438 146 V N 7.311 127.063 119.914 -0.271 0.000 2.409 146 V HA 0.524 4.644 4.120 0.000 0.000 0.291 146 V C 0.010 175.947 176.094 -0.262 0.000 1.020 146 V CA -0.387 61.715 62.300 -0.329 0.000 0.848 146 V CB 2.281 33.785 31.823 -0.531 0.000 0.990 146 V HN 0.502 nan 8.190 nan 0.000 0.430 147 I N 7.637 128.097 120.570 -0.183 0.000 2.447 147 I HA 0.433 4.603 4.170 0.000 0.000 0.287 147 I C -2.624 173.409 176.117 -0.139 0.000 1.023 147 I CA -1.984 59.225 61.300 -0.152 0.000 1.083 147 I CB 3.069 40.999 38.000 -0.116 0.000 1.245 147 I HN 0.429 nan 8.210 nan 0.000 0.434 148 P HA 0.319 nan 4.420 nan 0.000 0.290 148 P C -0.961 176.355 177.300 0.025 0.000 1.276 148 P CA -0.470 62.596 63.100 -0.057 0.000 0.808 148 P CB 1.677 33.334 31.700 -0.071 0.000 0.966 149 V N 3.429 123.422 119.914 0.132 0.000 2.531 149 V HA 0.474 4.594 4.120 0.000 0.000 0.301 149 V C 0.039 176.311 176.094 0.297 0.000 1.034 149 V CA -0.545 61.889 62.300 0.224 0.000 0.865 149 V CB 1.646 33.638 31.823 0.282 0.000 0.995 149 V HN 0.469 nan 8.190 nan 0.000 0.424 150 K N 4.056 124.602 120.400 0.244 0.000 2.376 150 K HA 0.611 4.931 4.320 0.000 0.000 0.257 150 K C -0.757 176.022 176.600 0.298 0.000 0.939 150 K CA -0.633 55.801 56.287 0.245 0.000 0.809 150 K CB 1.545 34.144 32.500 0.166 0.000 1.121 150 K HN 0.652 nan 8.250 nan 0.000 0.425 151 K N 2.405 122.994 120.400 0.316 0.000 2.123 151 K HA 0.225 4.545 4.320 0.000 0.000 0.259 151 K C -0.249 176.523 176.600 0.287 0.000 0.960 151 K CA -1.130 55.254 56.287 0.162 0.000 0.872 151 K CB 1.003 33.314 32.500 -0.316 0.000 1.079 151 K HN 0.733 nan 8.250 nan 0.000 0.440 152 N N 0.500 119.354 118.700 0.255 0.000 2.354 152 N HA 0.033 4.773 4.740 0.000 0.000 0.246 152 N C 0.774 176.525 175.510 0.401 0.000 1.285 152 N CA 0.065 53.298 53.050 0.304 0.000 0.925 152 N CB 0.347 38.976 38.487 0.238 0.000 1.174 152 N HN 0.567 nan 8.380 nan 0.000 0.478 153 A N -0.238 122.793 122.820 0.351 0.000 1.986 153 A HA -0.225 4.095 4.320 0.000 0.000 0.220 153 A C 1.899 179.656 177.584 0.289 0.000 1.171 153 A CA 1.371 53.611 52.037 0.339 0.000 0.640 153 A CB -0.706 18.424 19.000 0.217 0.000 0.811 153 A HN 0.765 nan 8.150 nan 0.000 0.451 154 E N -1.008 119.350 120.200 0.264 0.000 2.047 154 E HA -0.182 4.168 4.350 0.000 0.000 0.191 154 E C 1.859 178.547 176.600 0.146 0.000 0.987 154 E CA 0.988 57.528 56.400 0.233 0.000 0.799 154 E CB -0.424 29.467 29.700 0.319 0.000 0.752 154 E HN 0.920 nan 8.360 nan 0.000 0.449 155 W N 0.635 121.875 121.300 -0.101 0.000 2.332 155 W HA -0.231 4.430 4.660 0.001 0.000 0.321 155 W C 1.515 177.809 176.519 -0.375 0.000 1.219 155 W CA 1.225 58.225 57.345 -0.576 0.000 1.277 155 W CB -0.926 28.084 29.460 -0.749 0.000 1.161 155 W HN 0.108 nan 8.180 nan 0.000 0.476 156 W N 0.892 122.273 121.300 0.135 0.000 2.424 156 W HA -0.187 4.473 4.660 -0.000 0.000 0.264 156 W C 1.820 178.300 176.519 -0.064 0.000 1.229 156 W CA 1.064 58.439 57.345 0.050 0.000 1.208 156 W CB -0.725 28.835 29.460 0.166 0.000 1.127 156 W HN -0.040 nan 8.180 nan 0.000 0.588 157 N N -0.745 118.012 118.700 0.094 0.000 2.356 157 N HA 0.071 4.811 4.740 0.000 0.000 0.178 157 N C 0.630 176.096 175.510 -0.073 0.000 1.075 157 N CA 0.323 53.395 53.050 0.036 0.000 0.889 157 N CB -0.104 38.422 38.487 0.064 0.000 0.999 157 N HN -0.060 nan 8.380 nan 0.000 0.464 158 M N 0.381 119.853 119.600 -0.214 0.000 2.219 158 M HA 0.084 4.564 4.480 0.000 0.000 0.307 158 M C 0.825 176.982 176.300 -0.239 0.000 1.116 158 M CA -0.103 55.034 55.300 -0.271 0.000 1.181 158 M CB 0.306 32.622 32.600 -0.474 0.000 1.410 158 M HN 0.045 nan 8.290 nan 0.000 0.454 159 S N 0.257 115.847 115.700 -0.183 0.000 2.614 159 S HA 0.260 4.730 4.470 0.000 0.000 0.265 159 S C -2.123 172.397 174.600 -0.134 0.000 1.303 159 S CA -1.248 56.882 58.200 -0.117 0.000 1.000 159 S CB 0.575 63.728 63.200 -0.078 0.000 0.935 159 S HN 0.430 nan 8.310 nan 0.000 0.551 160 P HA -0.096 nan 4.420 nan 0.000 0.217 160 P C 1.009 178.309 177.300 -0.001 0.000 1.148 160 P CA 1.214 64.323 63.100 0.016 0.000 0.828 160 P CB 0.021 31.744 31.700 0.038 0.000 0.783 161 E N -0.162 120.015 120.200 -0.038 0.000 2.051 161 E HA -0.186 4.164 4.350 0.000 0.000 0.192 161 E C 1.919 178.462 176.600 -0.095 0.000 0.991 161 E CA 1.318 57.691 56.400 -0.043 0.000 0.799 161 E CB -0.680 28.997 29.700 -0.039 0.000 0.748 161 E HN 0.429 nan 8.360 nan 0.000 0.449 162 E N 0.012 120.119 120.200 -0.155 0.000 2.152 162 E HA -0.082 4.268 4.350 0.000 0.000 0.192 162 E C 2.115 178.511 176.600 -0.340 0.000 0.983 162 E CA 0.638 56.912 56.400 -0.211 0.000 0.818 162 E CB -0.027 29.537 29.700 -0.227 0.000 0.758 162 E HN 0.133 nan 8.360 nan 0.000 0.467 163 R N 0.340 120.558 120.500 -0.470 0.000 2.093 163 R HA -0.033 4.307 4.340 0.000 0.000 0.224 163 R C 2.451 178.377 176.300 -0.624 0.000 1.101 163 R CA 0.481 56.119 56.100 -0.771 0.000 0.979 163 R CB -0.300 29.457 30.300 -0.904 0.000 0.877 163 R HN 0.097 nan 8.270 nan 0.000 0.441 164 L N 2.073 123.106 121.223 -0.316 0.000 1.989 164 L HA -0.211 4.129 4.340 0.000 0.000 0.211 164 L C 2.311 179.090 176.870 -0.150 0.000 1.071 164 L CA 1.942 56.683 54.840 -0.165 0.000 0.749 164 L CB -0.526 41.584 42.059 0.085 0.000 0.890 164 L HN 0.012 nan 8.230 nan 0.000 0.431 165 K N -0.914 119.418 120.400 -0.113 0.000 2.089 165 K HA -0.255 4.065 4.320 0.000 0.000 0.210 165 K C 1.897 178.463 176.600 -0.056 0.000 1.048 165 K CA 1.959 58.206 56.287 -0.067 0.000 0.926 165 K CB -0.168 32.297 32.500 -0.059 0.000 0.714 165 K HN 0.397 nan 8.250 nan 0.000 0.448 166 E N 0.088 120.237 120.200 -0.085 0.000 2.158 166 E HA -0.086 4.264 4.350 0.000 0.000 0.191 166 E C 1.969 178.588 176.600 0.031 0.000 0.982 166 E CA 0.816 57.225 56.400 0.016 0.000 0.823 166 E CB -0.060 29.713 29.700 0.123 0.000 0.766 166 E HN 0.390 nan 8.360 nan 0.000 0.468 167 M N 0.303 119.854 119.600 -0.081 0.000 2.319 167 M HA -0.029 4.451 4.480 0.000 0.000 0.265 167 M C 1.737 178.057 176.300 0.033 0.000 1.068 167 M CA 0.976 56.222 55.300 -0.089 0.000 1.118 167 M CB -0.610 31.773 32.600 -0.362 0.000 1.395 167 M HN 0.106 nan 8.290 nan 0.000 0.435 168 E N -0.256 119.953 120.200 0.015 0.000 2.152 168 E HA -0.100 4.250 4.350 0.000 0.000 0.192 168 E C 2.117 178.754 176.600 0.061 0.000 0.983 168 E CA 0.832 57.261 56.400 0.049 0.000 0.818 168 E CB 0.144 29.861 29.700 0.029 0.000 0.758 168 E HN 0.225 nan 8.360 nan 0.000 0.467 169 V N 0.564 120.510 119.914 0.054 0.000 2.427 169 V HA -0.255 3.865 4.120 0.000 0.000 0.248 169 V C 2.183 178.326 176.094 0.082 0.000 1.051 169 V CA 2.150 64.483 62.300 0.055 0.000 1.048 169 V CB -0.536 31.313 31.823 0.044 0.000 0.666 169 V HN 0.355 nan 8.190 nan 0.000 0.456 170 H N 0.392 119.465 119.070 0.005 0.000 2.353 170 H HA -0.162 4.395 4.556 0.000 0.000 0.300 170 H C 2.318 177.663 175.328 0.029 0.000 1.090 170 H CA 2.219 58.273 56.048 0.010 0.000 1.327 170 H CB -0.038 29.720 29.762 -0.006 0.000 1.383 170 H HN 0.364 nan 8.280 nan 0.000 0.508 171 T N -0.578 114.105 114.554 0.214 0.000 2.821 171 T HA -0.128 4.222 4.350 0.000 0.000 0.267 171 T C 1.878 176.620 174.700 0.070 0.000 1.046 171 T CA 1.533 63.728 62.100 0.159 0.000 1.139 171 T CB -0.367 68.598 68.868 0.162 0.000 0.871 171 T HN 0.473 nan 8.240 nan 0.000 0.454 172 T N 2.517 117.102 114.554 0.051 0.000 2.652 172 T HA -0.078 4.272 4.350 0.000 0.000 0.267 172 T C -0.349 174.366 174.700 0.025 0.000 1.039 172 T CA 1.287 63.407 62.100 0.034 0.000 1.153 172 T CB -1.196 67.688 68.868 0.027 0.000 0.863 172 T HN 0.429 nan 8.240 nan 0.000 0.428 173 P HA 0.105 nan 4.420 nan 0.000 0.245 173 P C 1.152 178.508 177.300 0.094 0.000 1.206 173 P CA 0.877 63.997 63.100 0.033 0.000 0.781 173 P CB -0.252 31.458 31.700 0.017 0.000 0.994 174 T N -3.630 110.962 114.554 0.062 0.000 3.037 174 T HA 0.157 4.507 4.350 0.000 0.000 0.252 174 T C 1.868 176.668 174.700 0.167 0.000 1.073 174 T CA -0.046 62.130 62.100 0.126 0.000 1.091 174 T CB -0.934 67.910 68.868 -0.040 0.000 0.935 174 T HN -0.036 nan 8.240 nan 0.000 0.488 175 L N 1.061 122.344 121.223 0.100 0.000 2.127 175 L HA -0.034 4.306 4.340 0.000 0.000 0.211 175 L C 3.117 180.023 176.870 0.059 0.000 1.089 175 L CA 1.338 56.231 54.840 0.087 0.000 0.757 175 L CB -0.580 41.516 42.059 0.062 0.000 0.899 175 L HN 0.420 nan 8.230 nan 0.000 0.434 176 A N -1.276 121.544 122.820 0.001 0.000 2.066 176 A HA -0.173 4.147 4.320 0.000 0.000 0.218 176 A C 1.732 179.186 177.584 -0.217 0.000 1.157 176 A CA 0.864 52.824 52.037 -0.129 0.000 0.670 176 A CB -0.584 18.283 19.000 -0.222 0.000 0.804 176 A HN 0.415 nan 8.150 nan 0.000 0.453 177 Y N -0.251 120.049 120.300 0.000 0.000 2.578 177 Y HA 0.128 4.678 4.550 -0.000 0.000 0.297 177 Y C 1.584 177.527 175.900 0.072 0.000 1.176 177 Y CA 0.343 58.452 58.100 0.015 0.000 1.315 177 Y CB -0.278 38.170 38.460 -0.020 0.000 1.031 177 Y HN 0.202 nan 8.280 nan 0.000 0.524 178 L N -0.206 121.124 121.223 0.178 0.000 2.610 178 L HA -0.063 4.277 4.340 0.000 0.000 0.232 178 L C 1.837 178.806 176.870 0.165 0.000 1.149 178 L CA 0.296 55.255 54.840 0.198 0.000 0.872 178 L CB -0.245 41.910 42.059 0.159 0.000 0.992 178 L HN 0.234 nan 8.230 nan 0.000 0.447 179 V N -5.060 114.893 119.914 0.065 0.000 3.506 179 V HA 0.143 4.264 4.120 0.000 0.000 0.263 179 V C 1.542 177.525 176.094 -0.185 0.000 1.203 179 V CA 0.811 63.075 62.300 -0.060 0.000 1.133 179 V CB -0.118 31.649 31.823 -0.094 0.000 0.802 179 V HN 0.344 nan 8.190 nan 0.000 0.459 180 N N 0.018 118.739 118.700 0.035 0.000 2.445 180 N HA 0.269 5.009 4.740 0.000 0.000 0.204 180 N C 0.020 175.776 175.510 0.411 0.000 1.098 180 N CA 0.727 53.840 53.050 0.105 0.000 0.859 180 N CB 1.703 40.318 38.487 0.212 0.000 1.249 180 N HN 0.414 nan 8.380 nan 0.000 0.462 181 V N 1.644 121.838 119.914 0.466 0.000 2.686 181 V HA 0.364 4.484 4.120 0.000 0.000 0.306 181 V C -0.428 175.920 176.094 0.423 0.000 1.065 181 V CA -0.962 61.609 62.300 0.452 0.000 0.894 181 V CB 2.498 34.559 31.823 0.397 0.000 1.004 181 V HN -0.081 nan 8.190 nan 0.000 0.424 182 K N 3.738 124.323 120.400 0.307 0.000 2.098 182 K HA 0.790 5.110 4.320 0.000 0.000 0.261 182 K C -0.279 176.520 176.600 0.332 0.000 0.987 182 K CA -0.752 55.676 56.287 0.235 0.000 0.916 182 K CB 1.360 33.897 32.500 0.061 0.000 1.039 182 K HN 0.823 nan 8.250 nan 0.000 0.455 183 R N 0.708 121.366 120.500 0.264 0.000 2.604 183 R HA 0.476 4.816 4.340 0.000 0.000 0.281 183 R C -1.422 174.924 176.300 0.077 0.000 1.020 183 R CA -1.144 55.067 56.100 0.184 0.000 0.899 183 R CB 1.645 32.148 30.300 0.339 0.000 1.205 183 R HN 0.393 nan 8.270 nan 0.000 0.450 184 K N 2.839 123.222 120.400 -0.027 0.000 2.482 184 K HA 0.414 4.734 4.320 0.000 0.000 0.251 184 K C -1.795 174.764 176.600 -0.068 0.000 0.936 184 K CA -0.985 55.294 56.287 -0.012 0.000 0.791 184 K CB 1.975 34.503 32.500 0.048 0.000 1.213 184 K HN 0.600 nan 8.250 nan 0.000 0.428 185 L N 4.541 125.695 121.223 -0.116 0.000 2.313 185 L HA 0.512 4.852 4.340 0.000 0.000 0.283 185 L C -1.762 175.010 176.870 -0.163 0.000 1.013 185 L CA -0.110 54.670 54.840 -0.101 0.000 0.816 185 L CB 0.740 42.722 42.059 -0.128 0.000 1.236 185 L HN 0.626 nan 8.230 nan 0.000 0.419 186 Y N 2.620 122.901 120.300 -0.032 0.000 2.534 186 Y HA 0.565 5.115 4.550 -0.000 0.000 0.329 186 Y C -0.454 175.429 175.900 -0.029 0.000 1.154 186 Y CA -0.475 57.656 58.100 0.052 0.000 1.192 186 Y CB 1.540 40.088 38.460 0.147 0.000 1.275 186 Y HN 0.572 nan 8.280 nan 0.000 0.491 187 H N -0.906 118.358 119.070 0.324 0.000 2.529 187 H HA 0.386 4.942 4.556 0.000 0.000 0.348 187 H C -0.262 175.142 175.328 0.127 0.000 1.079 187 H CA -0.377 55.816 56.048 0.242 0.000 1.198 187 H CB 1.938 31.814 29.762 0.191 0.000 1.521 187 H HN 0.590 nan 8.280 nan 0.000 0.514 188 S N 0.699 116.453 115.700 0.089 0.000 2.593 188 S HA 0.026 4.496 4.470 0.000 0.000 0.235 188 S C 0.186 174.772 174.600 -0.024 0.000 1.059 188 S CA -0.219 58.009 58.200 0.046 0.000 0.953 188 S CB 0.523 63.743 63.200 0.033 0.000 0.897 188 S HN 0.680 nan 8.310 nan 0.000 0.507 189 T N 2.392 116.876 114.554 -0.115 0.000 2.819 189 T HA 0.311 4.661 4.350 0.000 0.000 0.282 189 T C 1.449 176.093 174.700 -0.092 0.000 1.013 189 T CA 1.099 63.106 62.100 -0.155 0.000 1.159 189 T CB 0.013 68.702 68.868 -0.299 0.000 1.007 189 T HN 0.593 nan 8.240 nan 0.000 0.514 190 G N 2.229 110.986 108.800 -0.073 0.000 2.234 190 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 190 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 190 G C 0.724 175.619 174.900 -0.008 0.000 0.987 190 G CA 0.479 45.553 45.100 -0.043 0.000 0.625 190 G HN 0.661 nan 8.290 nan 0.000 0.532 191 L N -1.049 120.181 121.223 0.012 0.000 2.388 191 L HA 0.475 4.815 4.340 0.000 0.000 0.209 191 L C 1.133 178.021 176.870 0.029 0.000 1.061 191 L CA 0.717 55.581 54.840 0.040 0.000 0.834 191 L CB 0.185 42.303 42.059 0.099 0.000 1.029 191 L HN 0.202 nan 8.230 nan 0.000 0.473 192 D N -1.742 118.671 120.400 0.021 0.000 2.781 192 D HA 0.181 4.821 4.640 0.000 0.000 0.295 192 D C -0.848 175.451 176.300 -0.001 0.000 1.143 192 D CA -0.571 53.436 54.000 0.011 0.000 1.076 192 D CB 1.400 42.212 40.800 0.020 0.000 1.444 192 D HN -0.143 nan 8.370 nan 0.000 0.567 193 D N 0.565 120.964 120.400 -0.001 0.000 3.085 193 D HA 0.168 4.808 4.640 0.000 0.000 0.243 193 D C -0.525 175.778 176.300 0.005 0.000 1.232 193 D CA 0.494 54.495 54.000 0.001 0.000 0.913 193 D CB 0.185 40.986 40.800 0.002 0.000 1.108 193 D HN 0.079 nan 8.370 nan 0.000 0.468 194 T N -1.190 113.363 114.554 -0.002 0.000 2.840 194 T HA 0.093 4.443 4.350 0.000 0.000 0.317 194 T C 0.025 174.693 174.700 -0.053 0.000 1.401 194 T CA -0.603 61.499 62.100 0.003 0.000 1.028 194 T CB 1.931 70.805 68.868 0.011 0.000 1.317 194 T HN -0.267 nan 8.240 nan 0.000 0.495 195 D N 0.616 120.956 120.400 -0.099 0.000 2.183 195 D HA 0.242 4.882 4.640 0.000 0.000 0.205 195 D C 0.116 175.931 176.300 -0.808 0.000 0.962 195 D CA 1.311 55.050 54.000 -0.436 0.000 0.849 195 D CB 0.152 40.712 40.800 -0.400 0.000 0.978 195 D HN 0.431 nan 8.370 nan 0.000 0.488 196 F N -0.720 119.300 119.950 0.117 0.000 2.629 196 F HA 0.500 5.027 4.527 -0.000 0.000 0.316 196 F C -0.404 175.396 175.800 -0.001 0.000 1.081 196 F CA -1.146 56.879 58.000 0.042 0.000 0.954 196 F CB 1.577 40.582 39.000 0.008 0.000 1.337 196 F HN -0.410 nan 8.300 nan 0.000 0.474 197 I N 1.223 121.896 120.570 0.172 0.000 2.410 197 I HA 0.415 4.585 4.170 0.000 0.000 0.286 197 I C -0.542 175.582 176.117 0.012 0.000 1.009 197 I CA -0.596 60.690 61.300 -0.023 0.000 1.111 197 I CB 1.951 39.829 38.000 -0.204 0.000 1.262 197 I HN 0.648 nan 8.210 nan 0.000 0.443 198 T N 2.153 116.657 114.554 -0.083 0.000 2.867 198 T HA 0.563 4.913 4.350 0.000 0.000 0.282 198 T C -0.960 173.533 174.700 -0.346 0.000 1.000 198 T CA -0.705 61.289 62.100 -0.176 0.000 1.042 198 T CB 1.728 70.554 68.868 -0.070 0.000 0.973 198 T HN 0.442 nan 8.240 nan 0.000 0.465 199 Y N 2.296 122.166 120.300 -0.717 0.000 2.373 199 Y HA 0.641 5.191 4.550 0.000 0.000 0.336 199 Y C -2.149 173.257 175.900 -0.824 0.000 0.979 199 Y CA -1.785 56.010 58.100 -0.510 0.000 1.080 199 Y CB 1.263 39.706 38.460 -0.027 0.000 1.190 199 Y HN 0.715 nan 8.280 nan 0.000 0.446 200 F N 3.267 122.845 119.950 -0.621 0.000 2.576 200 F HA 0.549 5.076 4.527 -0.000 0.000 0.313 200 F C -0.664 174.779 175.800 -0.595 0.000 1.078 200 F CA -0.993 56.755 58.000 -0.420 0.000 0.921 200 F CB 2.255 41.139 39.000 -0.195 0.000 1.232 200 F HN 0.386 nan 8.300 nan 0.000 0.459 201 E N 0.955 121.093 120.200 -0.103 0.000 2.224 201 E HA 0.602 4.952 4.350 0.000 0.000 0.265 201 E C -0.907 175.694 176.600 0.001 0.000 0.878 201 E CA -0.708 55.627 56.400 -0.108 0.000 0.759 201 E CB 2.714 32.378 29.700 -0.061 0.000 1.164 201 E HN 0.583 nan 8.360 nan 0.000 0.414 202 T N 0.740 115.297 114.554 0.005 0.000 2.762 202 T HA 0.199 4.549 4.350 0.000 0.000 0.301 202 T C -0.933 173.893 174.700 0.211 0.000 1.299 202 T CA -0.349 61.840 62.100 0.150 0.000 1.005 202 T CB 1.733 70.673 68.868 0.120 0.000 1.377 202 T HN 0.463 nan 8.240 nan 0.000 0.504 203 D N -0.297 120.264 120.400 0.269 0.000 2.479 203 D HA 0.220 4.860 4.640 0.000 0.000 0.221 203 D C -0.331 176.131 176.300 0.270 0.000 1.104 203 D CA -0.067 54.110 54.000 0.295 0.000 0.849 203 D CB 0.513 41.438 40.800 0.208 0.000 1.072 203 D HN 0.354 nan 8.370 nan 0.000 0.502 204 D N 0.771 121.286 120.400 0.193 0.000 2.505 204 D HA 0.132 4.772 4.640 0.000 0.000 0.242 204 D C 1.283 177.647 176.300 0.107 0.000 1.136 204 D CA -0.173 53.908 54.000 0.135 0.000 0.954 204 D CB 0.354 41.230 40.800 0.127 0.000 1.002 204 D HN 0.166 nan 8.370 nan 0.000 0.512 205 L N 1.320 122.552 121.223 0.015 0.000 2.083 205 L HA -0.153 4.187 4.340 0.000 0.000 0.209 205 L C 2.232 179.113 176.870 0.019 0.000 1.083 205 L CA 1.047 55.858 54.840 -0.047 0.000 0.752 205 L CB -0.330 41.568 42.059 -0.268 0.000 0.899 205 L HN 0.304 nan 8.230 nan 0.000 0.433 206 T N -0.100 114.460 114.554 0.011 0.000 2.684 206 T HA -0.236 4.114 4.350 0.000 0.000 0.267 206 T C 2.010 176.731 174.700 0.036 0.000 1.036 206 T CA 1.507 63.615 62.100 0.014 0.000 1.148 206 T CB -0.279 68.599 68.868 0.016 0.000 0.863 206 T HN 0.477 nan 8.240 nan 0.000 0.436 207 A N 0.728 123.601 122.820 0.089 0.000 1.933 207 A HA -0.022 4.298 4.320 0.000 0.000 0.218 207 A C 2.010 179.604 177.584 0.016 0.000 1.175 207 A CA 1.256 53.389 52.037 0.161 0.000 0.628 207 A CB -0.990 18.157 19.000 0.245 0.000 0.814 207 A HN 0.472 nan 8.150 nan 0.000 0.444 208 F N 1.434 121.310 119.950 -0.124 0.000 2.216 208 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 208 F C 2.169 177.784 175.800 -0.309 0.000 1.085 208 F CA 1.728 59.571 58.000 -0.261 0.000 1.326 208 F CB -0.186 38.679 39.000 -0.225 0.000 1.027 208 F HN 0.435 nan 8.300 nan 0.000 0.497 209 N N 0.068 118.666 118.700 -0.170 0.000 2.171 209 N HA -0.203 4.537 4.740 0.000 0.000 0.184 209 N C 1.517 176.876 175.510 -0.252 0.000 1.021 209 N CA 1.295 54.223 53.050 -0.203 0.000 0.854 209 N CB -0.325 38.109 38.487 -0.089 0.000 0.994 209 N HN 0.314 nan 8.380 nan 0.000 0.426 210 N N 1.268 119.850 118.700 -0.197 0.000 2.244 210 N HA -0.132 4.608 4.740 0.000 0.000 0.183 210 N C 1.832 177.140 175.510 -0.336 0.000 1.016 210 N CA 0.398 53.360 53.050 -0.147 0.000 0.866 210 N CB -0.251 38.254 38.487 0.030 0.000 0.980 210 N HN 0.272 nan 8.380 nan 0.000 0.430 211 L N 1.242 122.024 121.223 -0.735 0.000 2.012 211 L HA -0.072 4.268 4.340 0.000 0.000 0.210 211 L C 2.152 178.602 176.870 -0.700 0.000 1.073 211 L CA 1.575 55.741 54.840 -1.124 0.000 0.748 211 L CB -0.552 40.643 42.059 -1.440 0.000 0.891 211 L HN 0.055 nan 8.230 nan 0.000 0.431 212 M N -1.265 117.936 119.600 -0.666 0.000 2.132 212 M HA -0.146 4.334 4.480 0.000 0.000 0.263 212 M C 2.393 178.610 176.300 -0.139 0.000 1.065 212 M CA 1.503 56.543 55.300 -0.434 0.000 1.122 212 M CB -0.964 31.319 32.600 -0.527 0.000 1.365 212 M HN 0.302 nan 8.290 nan 0.000 0.411 213 L N -0.407 120.728 121.223 -0.146 0.000 2.013 213 L HA -0.270 4.070 4.340 0.000 0.000 0.212 213 L C 2.642 179.487 176.870 -0.040 0.000 1.073 213 L CA 1.266 56.076 54.840 -0.050 0.000 0.753 213 L CB -0.865 41.159 42.059 -0.059 0.000 0.890 213 L HN 0.265 nan 8.230 nan 0.000 0.432 214 S N -0.380 115.269 115.700 -0.086 0.000 2.365 214 S HA -0.194 4.276 4.470 0.000 0.000 0.225 214 S C 1.829 176.396 174.600 -0.055 0.000 1.039 214 S CA 1.417 59.579 58.200 -0.063 0.000 1.033 214 S CB -0.259 62.899 63.200 -0.071 0.000 0.887 214 S HN 0.170 nan 8.310 nan 0.000 0.447 215 L N 1.148 122.335 121.223 -0.059 0.000 2.109 215 L HA 0.145 4.485 4.340 0.000 0.000 0.207 215 L C 2.532 179.443 176.870 0.068 0.000 1.086 215 L CA 1.438 56.285 54.840 0.011 0.000 0.760 215 L CB -1.525 40.573 42.059 0.065 0.000 0.910 215 L HN 0.293 nan 8.230 nan 0.000 0.437 216 A N -1.282 121.610 122.820 0.120 0.000 2.019 216 A HA -0.224 4.096 4.320 0.000 0.000 0.219 216 A C 2.060 179.593 177.584 -0.084 0.000 1.164 216 A CA 1.233 53.249 52.037 -0.035 0.000 0.644 216 A CB -0.440 18.611 19.000 0.085 0.000 0.805 216 A HN 0.547 nan 8.150 nan 0.000 0.449 217 Q N -0.374 119.401 119.800 -0.041 0.000 2.415 217 Q HA 0.160 4.500 4.340 0.000 0.000 0.206 217 Q C 0.213 176.183 176.000 -0.049 0.000 0.946 217 Q CA 0.328 56.102 55.803 -0.047 0.000 0.951 217 Q CB 0.012 28.731 28.738 -0.031 0.000 1.026 217 Q HN 0.678 nan 8.270 nan 0.000 0.510 218 V N -3.795 116.087 119.914 -0.053 0.000 3.019 218 V HA 0.306 4.426 4.120 0.000 0.000 0.317 218 V C 0.937 177.004 176.094 -0.045 0.000 1.094 218 V CA -1.022 61.258 62.300 -0.033 0.000 1.000 218 V CB 1.900 33.719 31.823 -0.007 0.000 1.060 218 V HN -0.096 nan 8.190 nan 0.000 0.443 219 K N 0.190 120.591 120.400 0.001 0.000 2.074 219 K HA -0.236 4.084 4.320 0.000 0.000 0.209 219 K C 1.959 178.621 176.600 0.103 0.000 1.048 219 K CA 2.309 58.619 56.287 0.037 0.000 0.926 219 K CB -0.149 32.422 32.500 0.119 0.000 0.713 219 K HN 0.971 nan 8.250 nan 0.000 0.444 220 E N 0.810 121.077 120.200 0.113 0.000 2.108 220 E HA -0.313 4.037 4.350 0.000 0.000 0.203 220 E C 1.820 178.252 176.600 -0.280 0.000 1.022 220 E CA 1.680 58.092 56.400 0.021 0.000 0.823 220 E CB -0.277 29.354 29.700 -0.114 0.000 0.744 220 E HN 0.420 nan 8.360 nan 0.000 0.456 221 N N 0.272 118.754 118.700 -0.362 0.000 2.258 221 N HA -0.188 4.552 4.740 0.000 0.000 0.187 221 N C 1.417 176.603 175.510 -0.541 0.000 1.012 221 N CA 0.962 53.670 53.050 -0.571 0.000 0.870 221 N CB -0.004 38.210 38.487 -0.454 0.000 0.977 221 N HN 0.174 nan 8.380 nan 0.000 0.434 222 K N -0.540 119.582 120.400 -0.463 0.000 2.442 222 K HA -0.135 4.185 4.320 0.000 0.000 0.199 222 K C 0.535 176.718 176.600 -0.694 0.000 1.044 222 K CA 0.903 56.833 56.287 -0.595 0.000 0.941 222 K CB -0.049 32.002 32.500 -0.748 0.000 0.759 222 K HN 0.314 nan 8.250 nan 0.000 0.472 223 F N -0.819 118.914 119.950 -0.361 0.000 2.682 223 F HA 0.131 4.658 4.527 0.000 0.000 0.308 223 F C 0.548 176.200 175.800 -0.246 0.000 1.093 223 F CA -0.566 57.282 58.000 -0.253 0.000 1.244 223 F CB 0.203 39.077 39.000 -0.210 0.000 1.052 223 F HN -0.071 nan 8.300 nan 0.000 0.573 224 H N 0.950 119.952 119.070 -0.114 0.000 2.722 224 H HA 0.221 4.777 4.556 0.000 0.000 0.328 224 H C 1.201 176.499 175.328 -0.049 0.000 1.067 224 H CA 0.079 56.054 56.048 -0.122 0.000 1.447 224 H CB 1.845 31.403 29.762 -0.339 0.000 1.469 224 H HN 0.102 nan 8.280 nan 0.000 0.544 225 V N 1.176 121.193 119.914 0.171 0.000 3.645 225 V HA 0.341 4.461 4.120 0.000 0.000 0.275 225 V C 0.778 176.946 176.094 0.124 0.000 1.356 225 V CA 0.109 62.481 62.300 0.121 0.000 1.051 225 V CB 0.326 32.217 31.823 0.114 0.000 0.828 225 V HN 0.493 nan 8.190 nan 0.000 0.441 226 R N -0.851 119.742 120.500 0.154 0.000 2.564 226 R HA 0.431 4.771 4.340 0.000 0.000 0.284 226 R C -2.169 174.245 176.300 0.189 0.000 1.031 226 R CA -0.541 55.643 56.100 0.141 0.000 0.904 226 R CB 2.071 32.433 30.300 0.103 0.000 1.199 226 R HN 0.293 nan 8.270 nan 0.000 0.443 227 W N 5.004 126.244 121.300 -0.099 0.000 0.811 227 W HA 0.395 5.055 4.660 0.000 0.000 0.300 227 W C -0.330 176.121 176.519 -0.113 0.000 0.845 227 W CA 0.603 57.834 57.345 -0.191 0.000 1.667 227 W CB 0.726 30.035 29.460 -0.252 0.000 1.374 227 W HN 1.000 nan 8.180 nan 0.000 0.495 228 G N -0.062 108.713 108.800 -0.041 0.000 2.204 228 G HA2 0.141 4.101 3.960 0.000 0.000 0.153 228 G HA3 0.141 4.101 3.960 0.000 0.000 0.153 228 G C 0.202 175.075 174.900 -0.044 0.000 1.295 228 G CA -0.068 44.979 45.100 -0.089 0.000 1.257 228 G HN 0.551 nan 8.290 nan 0.000 0.495 229 S N 1.338 117.017 115.700 -0.035 0.000 3.484 229 S HA -0.096 4.374 4.470 0.000 0.000 0.384 229 S C -1.981 172.598 174.600 -0.036 0.000 0.932 229 S CA 1.216 59.403 58.200 -0.021 0.000 1.293 229 S CB -1.363 61.843 63.200 0.010 0.000 0.919 229 S HN 0.917 nan 8.310 nan 0.000 0.540 230 P HA 0.380 nan 4.420 nan 0.000 0.292 230 P C -0.388 176.839 177.300 -0.122 0.000 1.283 230 P CA -0.379 62.670 63.100 -0.085 0.000 0.835 230 P CB 0.837 32.479 31.700 -0.096 0.000 1.017 231 T N 2.374 116.857 114.554 -0.118 0.000 2.738 231 T HA 0.226 4.576 4.350 0.000 0.000 0.293 231 T C 0.125 174.732 174.700 -0.154 0.000 0.913 231 T CA 0.452 62.464 62.100 -0.146 0.000 1.103 231 T CB -0.607 68.177 68.868 -0.139 0.000 0.880 231 T HN 0.297 nan 8.240 nan 0.000 0.526 232 T N 5.335 119.766 114.554 -0.205 0.000 2.801 232 T HA 0.447 4.797 4.350 0.000 0.000 0.306 232 T C -0.341 174.245 174.700 -0.189 0.000 1.020 232 T CA -0.698 61.267 62.100 -0.226 0.000 0.948 232 T CB 0.371 69.004 68.868 -0.393 0.000 0.962 232 T HN 0.362 nan 8.240 nan 0.000 0.465 233 L N 3.350 124.505 121.223 -0.114 0.000 2.313 233 L HA 0.903 5.243 4.340 0.000 0.000 0.283 233 L C 0.008 176.895 176.870 0.029 0.000 1.013 233 L CA 0.089 54.880 54.840 -0.082 0.000 0.816 233 L CB 0.938 42.921 42.059 -0.126 0.000 1.236 233 L HN 0.657 nan 8.230 nan 0.000 0.419 234 G N 1.937 110.806 108.800 0.115 0.000 3.135 234 G HA2 0.582 4.542 3.960 0.000 0.000 0.278 234 G HA3 0.582 4.542 3.960 0.000 0.000 0.278 234 G C -1.307 173.729 174.900 0.226 0.000 1.302 234 G CA -0.464 44.762 45.100 0.211 0.000 0.880 234 G HN 0.593 nan 8.290 nan 0.000 0.574 235 T N -0.086 114.589 114.554 0.201 0.000 2.863 235 T HA 0.607 4.957 4.350 0.000 0.000 0.285 235 T C -0.715 173.926 174.700 -0.099 0.000 1.009 235 T CA -0.311 61.816 62.100 0.045 0.000 0.989 235 T CB 0.939 69.878 68.868 0.118 0.000 1.004 235 T HN 0.325 nan 8.240 nan 0.000 0.455 236 I N 5.512 125.859 120.570 -0.371 0.000 2.336 236 I HA 0.491 4.661 4.170 0.000 0.000 0.292 236 I C 0.263 175.937 176.117 -0.738 0.000 0.991 236 I CA -0.611 60.494 61.300 -0.325 0.000 1.227 236 I CB 0.751 38.681 38.000 -0.117 0.000 1.366 236 I HN 0.585 nan 8.210 nan 0.000 0.466 237 H N 2.527 121.524 119.070 -0.121 0.000 2.942 237 H HA 0.325 4.881 4.556 0.000 0.000 0.316 237 H C -0.590 174.636 175.328 -0.170 0.000 1.323 237 H CA -0.925 55.047 56.048 -0.125 0.000 1.144 237 H CB 1.670 31.366 29.762 -0.109 0.000 1.866 237 H HN 0.526 nan 8.280 nan 0.000 0.545 238 S N 1.597 117.300 115.700 0.005 0.000 2.576 238 S HA 0.063 4.533 4.470 0.000 0.000 0.276 238 S C -1.606 172.932 174.600 -0.103 0.000 1.339 238 S CA -0.873 57.288 58.200 -0.065 0.000 1.039 238 S CB 1.278 64.453 63.200 -0.041 0.000 0.902 238 S HN 0.406 nan 8.310 nan 0.000 0.516 239 P HA -0.192 nan 4.420 nan 0.000 0.218 239 P C 1.209 178.434 177.300 -0.125 0.000 1.148 239 P CA 1.645 64.650 63.100 -0.159 0.000 0.822 239 P CB -0.123 31.518 31.700 -0.098 0.000 0.784 240 E N 0.330 120.484 120.200 -0.077 0.000 2.047 240 E HA -0.195 4.155 4.350 0.000 0.000 0.191 240 E C 1.436 177.984 176.600 -0.086 0.000 0.987 240 E CA 1.088 57.449 56.400 -0.064 0.000 0.799 240 E CB -1.126 28.554 29.700 -0.034 0.000 0.752 240 E HN 0.074 nan 8.360 nan 0.000 0.449 241 D N 0.895 121.244 120.400 -0.084 0.000 2.221 241 D HA -0.128 4.512 4.640 0.000 0.000 0.204 241 D C 2.053 178.253 176.300 -0.167 0.000 0.982 241 D CA 1.092 55.027 54.000 -0.109 0.000 0.857 241 D CB -0.031 40.721 40.800 -0.080 0.000 0.934 241 D HN 0.133 nan 8.370 nan 0.000 0.475 242 V N 1.013 120.828 119.914 -0.165 0.000 2.244 242 V HA -0.203 3.917 4.120 0.000 0.000 0.244 242 V C 2.450 178.409 176.094 -0.224 0.000 1.042 242 V CA 1.004 63.183 62.300 -0.202 0.000 1.006 242 V CB -0.349 31.323 31.823 -0.252 0.000 0.641 242 V HN 0.189 nan 8.190 nan 0.000 0.446 243 I N -0.102 120.321 120.570 -0.244 0.000 2.208 243 I HA -0.228 3.942 4.170 0.000 0.000 0.245 243 I C 2.527 178.587 176.117 -0.095 0.000 1.097 243 I CA 1.679 62.846 61.300 -0.222 0.000 1.363 243 I CB -1.142 36.752 38.000 -0.177 0.000 1.051 243 I HN 0.384 nan 8.210 nan 0.000 0.413 244 K N 0.869 121.224 120.400 -0.075 0.000 2.103 244 K HA -0.139 4.181 4.320 0.000 0.000 0.207 244 K C 1.861 178.444 176.600 -0.028 0.000 1.048 244 K CA 1.637 57.902 56.287 -0.036 0.000 0.930 244 K CB -0.101 32.370 32.500 -0.049 0.000 0.716 244 K HN 0.314 nan 8.250 nan 0.000 0.444 245 A N 0.442 123.219 122.820 -0.071 0.000 2.251 245 A HA 0.092 4.412 4.320 0.000 0.000 0.209 245 A C 1.481 179.063 177.584 -0.004 0.000 1.187 245 A CA 0.326 52.328 52.037 -0.058 0.000 0.823 245 A CB -0.082 18.836 19.000 -0.135 0.000 0.846 245 A HN 0.152 nan 8.150 nan 0.000 0.486 246 L N -1.756 119.476 121.223 0.016 0.000 2.693 246 L HA 0.201 4.541 4.340 0.000 0.000 0.235 246 L C 2.400 179.461 176.870 0.319 0.000 1.127 246 L CA 0.528 55.419 54.840 0.085 0.000 0.914 246 L CB -0.031 41.980 42.059 -0.080 0.000 1.193 246 L HN 0.332 nan 8.230 nan 0.000 0.502 247 A N 0.652 123.629 122.820 0.261 0.000 1.969 247 A HA -0.097 4.223 4.320 0.000 0.000 0.218 247 A C 0.518 178.219 177.584 0.194 0.000 1.169 247 A CA 1.501 53.719 52.037 0.301 0.000 0.635 247 A CB -0.325 18.757 19.000 0.137 0.000 0.810 247 A HN 0.490 nan 8.150 nan 0.000 0.445 248 D N 0.000 120.489 120.400 0.148 0.000 6.856 248 D HA 0.000 4.640 4.640 0.000 0.000 0.175 248 D CA 0.000 54.048 54.000 0.079 0.000 0.868 248 D CB 0.000 40.822 40.800 0.036 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683