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 3q09_1_N 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 0.000 176.646 176.600 0.076 0.000 0.988 8 K CA 0.000 56.312 56.287 0.041 0.000 0.838 8 K CB 0.000 32.517 32.500 0.028 0.000 1.064 9 I N 2.429 123.048 120.570 0.082 0.000 2.497 9 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 9 I C -0.815 175.342 176.117 0.066 0.000 1.060 9 I CA -0.479 60.891 61.300 0.117 0.000 1.071 9 I CB 1.625 39.691 38.000 0.110 0.000 1.216 9 I HN 0.419 nan 8.210 nan 0.000 0.442 10 E N 5.977 126.220 120.200 0.072 0.000 2.174 10 E HA 0.227 4.577 4.350 -0.000 0.000 0.282 10 E C 0.690 177.306 176.600 0.026 0.000 0.992 10 E CA -0.429 55.996 56.400 0.041 0.000 0.803 10 E CB 2.370 32.094 29.700 0.040 0.000 1.090 10 E HN 0.530 nan 8.360 nan 0.000 0.396 11 R N 3.030 123.534 120.500 0.006 0.000 2.112 11 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 11 R C 1.800 178.098 176.300 -0.003 0.000 1.137 11 R CA 2.278 58.372 56.100 -0.011 0.000 0.944 11 R CB -0.517 29.774 30.300 -0.015 0.000 0.857 11 R HN 0.639 nan 8.270 nan 0.000 0.435 12 G N -1.687 107.118 108.800 0.009 0.000 2.598 12 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.215 12 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.215 12 G C 1.014 175.927 174.900 0.022 0.000 1.131 12 G CA 0.975 46.084 45.100 0.014 0.000 0.785 12 G HN 0.401 nan 8.290 nan 0.000 0.539 13 T N 0.301 114.875 114.554 0.034 0.000 2.988 13 T HA 0.119 4.469 4.350 -0.000 0.000 0.240 13 T C 2.223 176.960 174.700 0.062 0.000 1.014 13 T CA 0.128 62.261 62.100 0.056 0.000 1.155 13 T CB -0.018 68.897 68.868 0.079 0.000 0.872 13 T HN 0.169 nan 8.240 nan 0.000 0.440 14 I N 1.176 121.774 120.570 0.047 0.000 2.361 14 I HA -0.066 4.104 4.170 -0.000 0.000 0.251 14 I C 1.549 177.624 176.117 -0.070 0.000 1.133 14 I CA 1.201 62.477 61.300 -0.040 0.000 1.413 14 I CB 0.024 37.922 38.000 -0.170 0.000 1.073 14 I HN 0.207 nan 8.210 nan 0.000 0.424 15 L N -0.342 120.854 121.223 -0.044 0.000 2.552 15 L HA -0.084 4.256 4.340 -0.000 0.000 0.227 15 L C 1.900 178.747 176.870 -0.038 0.000 1.146 15 L CA 0.619 55.431 54.840 -0.046 0.000 0.858 15 L CB -0.489 41.552 42.059 -0.029 0.000 0.969 15 L HN 0.182 nan 8.230 nan 0.000 0.451 16 T N -2.043 112.502 114.554 -0.016 0.000 3.023 16 T HA 0.058 4.408 4.350 -0.000 0.000 0.249 16 T C 0.833 175.532 174.700 -0.001 0.000 1.050 16 T CA 0.187 62.286 62.100 -0.001 0.000 1.088 16 T CB 0.340 69.219 68.868 0.018 0.000 0.946 16 T HN 0.212 nan 8.240 nan 0.000 0.480 17 Q N 1.675 121.478 119.800 0.005 0.000 2.227 17 Q HA 0.321 4.661 4.340 -0.000 0.000 0.245 17 Q C -2.469 173.528 176.000 -0.004 0.000 0.926 17 Q CA -2.338 53.481 55.803 0.026 0.000 0.895 17 Q CB 1.368 30.165 28.738 0.099 0.000 1.230 17 Q HN 0.167 nan 8.270 nan 0.000 0.450 18 P HA 0.118 nan 4.420 nan 0.000 0.276 18 P C -0.009 177.271 177.300 -0.033 0.000 1.252 18 P CA 0.167 63.248 63.100 -0.031 0.000 0.802 18 P CB 0.779 32.463 31.700 -0.027 0.000 1.035 19 G N -0.719 108.019 108.800 -0.104 0.000 2.143 19 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.249 19 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.249 19 G C -0.210 174.531 174.900 -0.264 0.000 0.981 19 G CA -0.080 44.924 45.100 -0.160 0.000 0.665 19 G HN 0.521 nan 8.290 nan 0.000 0.528 20 V N 1.338 121.106 119.914 -0.243 0.000 2.407 20 V HA 0.618 4.738 4.120 -0.000 0.000 0.278 20 V C 0.394 176.358 176.094 -0.217 0.000 1.037 20 V CA -0.762 61.406 62.300 -0.220 0.000 0.900 20 V CB 0.883 32.610 31.823 -0.161 0.000 0.983 20 V HN 0.219 nan 8.190 nan 0.000 0.459 21 F N 2.760 122.738 119.950 0.047 0.000 2.427 21 F HA 0.574 5.101 4.527 -0.000 0.000 0.352 21 F C 1.083 176.881 175.800 -0.003 0.000 1.100 21 F CA -0.106 57.931 58.000 0.062 0.000 1.191 21 F CB 0.930 39.943 39.000 0.022 0.000 1.128 21 F HN 0.530 nan 8.300 nan 0.000 0.533 22 G N 2.531 111.391 108.800 0.100 0.000 2.370 22 G HA2 0.551 4.511 3.960 -0.000 0.000 0.317 22 G HA3 0.551 4.511 3.960 -0.000 0.000 0.317 22 G C -1.481 173.281 174.900 -0.230 0.000 1.162 22 G CA -0.574 44.300 45.100 -0.376 0.000 0.922 22 G HN 0.484 nan 8.290 nan 0.000 0.454 23 V N 3.078 122.827 119.914 -0.276 0.000 2.357 23 V HA 0.441 4.561 4.120 -0.000 0.000 0.284 23 V C -0.730 175.236 176.094 -0.213 0.000 1.018 23 V CA -0.635 61.595 62.300 -0.117 0.000 0.841 23 V CB 0.720 32.513 31.823 -0.049 0.000 0.991 23 V HN 0.590 nan 8.190 nan 0.000 0.437 24 F N 2.377 122.325 119.950 -0.003 0.000 2.420 24 F HA 0.656 5.183 4.527 -0.000 0.000 0.342 24 F C 0.659 176.539 175.800 0.134 0.000 1.113 24 F CA -0.368 57.705 58.000 0.122 0.000 1.059 24 F CB 2.059 41.110 39.000 0.086 0.000 1.128 24 F HN 0.353 nan 8.300 nan 0.000 0.475 25 T N 3.948 118.744 114.554 0.403 0.000 2.949 25 T HA 0.425 4.775 4.350 -0.000 0.000 0.300 25 T C -0.537 174.332 174.700 0.282 0.000 0.988 25 T CA -0.726 61.513 62.100 0.232 0.000 0.993 25 T CB 1.079 70.049 68.868 0.171 0.000 0.984 25 T HN 0.191 nan 8.240 nan 0.000 0.442 26 M N 3.555 123.199 119.600 0.073 0.000 2.157 26 M HA 0.562 5.042 4.480 -0.000 0.000 0.354 26 M C -0.918 175.297 176.300 -0.142 0.000 1.170 26 M CA -0.728 54.608 55.300 0.061 0.000 1.060 26 M CB -0.113 32.488 32.600 0.001 0.000 1.615 26 M HN 0.476 nan 8.290 nan 0.000 0.460 27 F N 2.006 121.800 119.950 -0.259 0.000 2.508 27 F HA 0.577 5.104 4.527 -0.000 0.000 0.325 27 F C 0.243 175.825 175.800 -0.363 0.000 1.090 27 F CA -0.720 57.055 58.000 -0.375 0.000 0.945 27 F CB 1.592 40.031 39.000 -0.934 0.000 1.156 27 F HN 0.364 nan 8.300 nan 0.000 0.463 28 K N 4.843 125.315 120.400 0.120 0.000 2.450 28 K HA 0.479 4.798 4.320 -0.000 0.000 0.257 28 K C -1.191 175.498 176.600 0.148 0.000 0.953 28 K CA -0.560 55.753 56.287 0.042 0.000 0.844 28 K CB 1.011 33.399 32.500 -0.187 0.000 1.103 28 K HN 0.685 nan 8.250 nan 0.000 0.429 29 L N 4.944 126.232 121.223 0.108 0.000 2.499 29 L HA 0.115 4.455 4.340 -0.000 0.000 0.273 29 L C 0.910 177.859 176.870 0.130 0.000 1.195 29 L CA 0.155 55.036 54.840 0.067 0.000 0.882 29 L CB 0.218 42.223 42.059 -0.090 0.000 1.133 29 L HN 0.543 nan 8.230 nan 0.000 0.483 30 R N 4.219 124.821 120.500 0.171 0.000 2.679 30 R HA 0.095 4.435 4.340 -0.000 0.000 0.269 30 R C -1.413 175.013 176.300 0.210 0.000 1.076 30 R CA -1.474 54.737 56.100 0.185 0.000 1.160 30 R CB 0.093 30.500 30.300 0.177 0.000 1.054 30 R HN 0.386 nan 8.270 nan 0.000 0.507 31 P HA -0.181 nan 4.420 nan 0.000 0.217 31 P C 0.236 177.638 177.300 0.169 0.000 1.148 31 P CA 1.326 64.520 63.100 0.156 0.000 0.828 31 P CB 0.043 31.808 31.700 0.109 0.000 0.783 32 D N -1.827 118.670 120.400 0.163 0.000 2.338 32 D HA -0.150 4.489 4.640 -0.000 0.000 0.239 32 D C 1.511 177.921 176.300 0.184 0.000 1.095 32 D CA 0.003 54.085 54.000 0.137 0.000 0.888 32 D CB -1.142 39.716 40.800 0.096 0.000 0.899 32 D HN 0.410 nan 8.370 nan 0.000 0.525 33 W N 2.100 123.430 121.300 0.050 0.000 2.476 33 W HA -0.055 4.605 4.660 -0.000 0.000 0.281 33 W C 0.629 177.168 176.519 0.032 0.000 1.230 33 W CA 0.301 57.674 57.345 0.046 0.000 1.287 33 W CB -0.078 29.423 29.460 0.070 0.000 1.108 33 W HN -0.116 nan 8.180 nan 0.000 0.567 34 N N 1.204 119.895 118.700 -0.015 0.000 2.453 34 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 34 N C 1.212 176.630 175.510 -0.154 0.000 1.041 34 N CA 1.139 54.108 53.050 -0.135 0.000 0.900 34 N CB -0.377 38.110 38.487 -0.001 0.000 0.961 34 N HN 0.327 nan 8.380 nan 0.000 0.443 35 K N 0.359 120.698 120.400 -0.101 0.000 2.374 35 K HA 0.180 4.500 4.320 -0.000 0.000 0.196 35 K C -0.123 176.411 176.600 -0.109 0.000 1.023 35 K CA -0.114 56.125 56.287 -0.079 0.000 1.103 35 K CB 0.835 33.321 32.500 -0.024 0.000 0.848 35 K HN -0.109 nan 8.250 nan 0.000 0.528 36 V N 3.945 123.749 119.914 -0.184 0.000 2.529 36 V HA 0.036 4.156 4.120 -0.000 0.000 0.292 36 V C -2.196 173.762 176.094 -0.227 0.000 1.028 36 V CA -1.494 60.682 62.300 -0.207 0.000 1.074 36 V CB 0.443 32.085 31.823 -0.302 0.000 0.958 36 V HN 0.111 nan 8.190 nan 0.000 0.481 37 P HA -0.074 nan 4.420 nan 0.000 0.257 37 P C -0.223 176.982 177.300 -0.160 0.000 1.162 37 P CA 0.341 63.365 63.100 -0.127 0.000 0.762 37 P CB 0.236 31.883 31.700 -0.088 0.000 0.753 38 V N 3.826 123.652 119.914 -0.146 0.000 2.409 38 V HA 0.274 4.394 4.120 -0.000 0.000 0.270 38 V C 0.929 176.960 176.094 -0.104 0.000 1.019 38 V CA 1.801 64.015 62.300 -0.144 0.000 1.066 38 V CB -0.919 30.836 31.823 -0.114 0.000 1.021 38 V HN 0.878 nan 8.190 nan 0.000 0.476 39 A N 4.512 127.269 122.820 -0.105 0.000 3.564 39 A HA -0.095 4.225 4.320 -0.000 0.000 0.196 39 A C 1.613 179.157 177.584 -0.067 0.000 1.294 39 A CA 0.504 52.499 52.037 -0.070 0.000 1.188 39 A CB -1.276 17.690 19.000 -0.057 0.000 0.809 39 A HN 0.667 nan 8.150 nan 0.000 0.393 40 E N 0.330 120.480 120.200 -0.082 0.000 2.208 40 E HA -0.067 4.282 4.350 -0.000 0.000 0.193 40 E C 1.999 178.547 176.600 -0.085 0.000 0.988 40 E CA 0.986 57.344 56.400 -0.069 0.000 0.828 40 E CB -0.042 29.617 29.700 -0.067 0.000 0.763 40 E HN 0.604 nan 8.360 nan 0.000 0.478 41 R N 0.225 120.615 120.500 -0.182 0.000 2.075 41 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 41 R C 2.207 178.483 176.300 -0.041 0.000 1.126 41 R CA 1.171 57.123 56.100 -0.247 0.000 0.963 41 R CB 0.135 30.129 30.300 -0.510 0.000 0.858 41 R HN -0.047 nan 8.270 nan 0.000 0.435 42 K N -0.794 119.575 120.400 -0.052 0.000 2.366 42 K HA 0.026 4.346 4.320 -0.000 0.000 0.198 42 K C 1.773 178.373 176.600 0.000 0.000 1.044 42 K CA 1.095 57.372 56.287 -0.015 0.000 0.973 42 K CB 0.139 32.621 32.500 -0.030 0.000 0.767 42 K HN 0.273 nan 8.250 nan 0.000 0.475 43 G N 0.859 109.657 108.800 -0.002 0.000 2.813 43 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.209 43 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.209 43 G C 1.558 176.470 174.900 0.020 0.000 1.150 43 G CA 0.596 45.698 45.100 0.003 0.000 0.785 43 G HN 0.273 nan 8.290 nan 0.000 0.535 44 A N 1.360 124.209 122.820 0.049 0.000 1.902 44 A HA 0.252 4.572 4.320 -0.000 0.000 0.217 44 A C 2.781 180.388 177.584 0.038 0.000 1.181 44 A CA 2.081 54.159 52.037 0.070 0.000 0.623 44 A CB -0.699 18.414 19.000 0.188 0.000 0.818 44 A HN 0.633 nan 8.150 nan 0.000 0.443 45 A N -0.208 122.630 122.820 0.031 0.000 1.883 45 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 45 A C 1.981 179.574 177.584 0.014 0.000 1.186 45 A CA 2.235 54.277 52.037 0.007 0.000 0.624 45 A CB -0.566 18.430 19.000 -0.006 0.000 0.822 45 A HN 0.536 nan 8.150 nan 0.000 0.444 46 E N 0.184 120.392 120.200 0.013 0.000 2.058 46 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 46 E C 1.958 178.571 176.600 0.022 0.000 0.997 46 E CA 1.876 58.284 56.400 0.014 0.000 0.801 46 E CB -0.370 29.334 29.700 0.008 0.000 0.746 46 E HN 0.698 nan 8.360 nan 0.000 0.450 47 E N -0.633 119.578 120.200 0.018 0.000 2.160 47 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 47 E C 1.924 178.544 176.600 0.033 0.000 0.991 47 E CA 1.390 57.798 56.400 0.015 0.000 0.810 47 E CB 0.087 29.785 29.700 -0.004 0.000 0.742 47 E HN 0.224 nan 8.360 nan 0.000 0.466 48 V N 1.115 121.063 119.914 0.057 0.000 2.379 48 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 48 V C 2.470 178.642 176.094 0.129 0.000 1.044 48 V CA 1.858 64.234 62.300 0.127 0.000 1.036 48 V CB -0.473 31.452 31.823 0.171 0.000 0.664 48 V HN 0.248 nan 8.190 nan 0.000 0.453 49 K N 0.280 120.728 120.400 0.080 0.000 2.074 49 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 49 K C 2.235 178.884 176.600 0.082 0.000 1.048 49 K CA 1.737 58.066 56.287 0.069 0.000 0.926 49 K CB -0.105 32.416 32.500 0.036 0.000 0.713 49 K HN 0.380 nan 8.250 nan 0.000 0.444 50 K N 0.376 120.819 120.400 0.071 0.000 2.057 50 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 50 K C 2.185 178.849 176.600 0.107 0.000 1.050 50 K CA 1.058 57.386 56.287 0.069 0.000 0.935 50 K CB -0.176 32.350 32.500 0.044 0.000 0.715 50 K HN 0.106 nan 8.250 nan 0.000 0.439 51 L N 1.660 122.958 121.223 0.125 0.000 2.012 51 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 51 L C 1.994 179.076 176.870 0.352 0.000 1.073 51 L CA 1.515 56.463 54.840 0.181 0.000 0.748 51 L CB -0.194 41.903 42.059 0.063 0.000 0.891 51 L HN 0.120 nan 8.230 nan 0.000 0.431 52 I N -0.637 120.138 120.570 0.340 0.000 2.286 52 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 52 I C 2.233 178.484 176.117 0.223 0.000 1.115 52 I CA 1.466 62.974 61.300 0.346 0.000 1.392 52 I CB -0.407 37.723 38.000 0.216 0.000 1.065 52 I HN 0.352 nan 8.210 nan 0.000 0.418 53 E N 0.599 120.894 120.200 0.159 0.000 2.285 53 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 53 E C 2.067 178.726 176.600 0.097 0.000 0.997 53 E CA 0.468 56.929 56.400 0.102 0.000 0.845 53 E CB 0.001 29.740 29.700 0.065 0.000 0.782 53 E HN 0.361 nan 8.360 nan 0.000 0.491 54 K N 0.707 121.187 120.400 0.133 0.000 2.155 54 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 54 K C 0.681 177.243 176.600 -0.063 0.000 1.052 54 K CA 1.102 57.412 56.287 0.039 0.000 0.948 54 K CB 0.063 32.593 32.500 0.050 0.000 0.728 54 K HN 0.192 nan 8.250 nan 0.000 0.448 55 H N 0.232 119.377 119.070 0.126 0.000 2.537 55 H HA 0.194 4.750 4.556 -0.000 0.000 0.295 55 H C 0.914 176.269 175.328 0.045 0.000 1.054 55 H CA -0.131 55.987 56.048 0.116 0.000 1.156 55 H CB 0.576 30.480 29.762 0.237 0.000 1.468 55 H HN 0.130 nan 8.280 nan 0.000 0.551 56 K N 0.381 120.840 120.400 0.098 0.000 2.090 56 K HA -0.225 4.095 4.320 -0.000 0.000 0.218 56 K C 0.406 177.033 176.600 0.046 0.000 1.055 56 K CA 2.064 58.382 56.287 0.051 0.000 0.941 56 K CB 0.059 32.578 32.500 0.032 0.000 0.722 56 K HN 0.404 nan 8.250 nan 0.000 0.458 57 D N -1.025 119.404 120.400 0.049 0.000 2.363 57 D HA 0.044 4.684 4.640 -0.000 0.000 0.214 57 D C 0.777 177.127 176.300 0.083 0.000 1.093 57 D CA 0.207 54.240 54.000 0.054 0.000 0.837 57 D CB 0.295 41.115 40.800 0.033 0.000 0.948 57 D HN 0.187 nan 8.370 nan 0.000 0.507 58 N N -0.196 118.563 118.700 0.099 0.000 2.606 58 N HA 0.043 4.783 4.740 -0.000 0.000 0.208 58 N C 0.700 176.255 175.510 0.074 0.000 1.046 58 N CA 0.533 53.659 53.050 0.127 0.000 0.891 58 N CB 1.459 40.080 38.487 0.224 0.000 1.344 58 N HN 0.091 nan 8.380 nan 0.000 0.437 59 V N -1.369 118.543 119.914 -0.004 0.000 3.181 59 V HA 0.645 4.765 4.120 -0.000 0.000 0.308 59 V C -1.123 174.862 176.094 -0.181 0.000 1.214 59 V CA -1.219 60.998 62.300 -0.138 0.000 1.053 59 V CB 2.418 34.071 31.823 -0.284 0.000 1.069 59 V HN -0.062 nan 8.190 nan 0.000 0.441 60 L N 1.670 122.760 121.223 -0.222 0.000 2.313 60 L HA 0.829 5.169 4.340 -0.000 0.000 0.283 60 L C -0.636 176.071 176.870 -0.272 0.000 1.013 60 L CA -0.206 54.514 54.840 -0.200 0.000 0.816 60 L CB 1.671 43.639 42.059 -0.152 0.000 1.236 60 L HN 0.676 nan 8.230 nan 0.000 0.419 61 V N 4.139 123.900 119.914 -0.255 0.000 2.472 61 V HA 0.581 4.701 4.120 -0.000 0.000 0.290 61 V C -0.610 175.380 176.094 -0.174 0.000 1.037 61 V CA -0.634 61.520 62.300 -0.243 0.000 0.908 61 V CB 1.603 33.288 31.823 -0.229 0.000 0.985 61 V HN 0.722 nan 8.190 nan 0.000 0.454 62 D N 2.931 123.220 120.400 -0.185 0.000 2.601 62 D HA 0.652 5.292 4.640 -0.000 0.000 0.230 62 D C -1.391 174.563 176.300 -0.577 0.000 1.106 62 D CA -0.391 53.377 54.000 -0.386 0.000 0.873 62 D CB 3.075 43.656 40.800 -0.365 0.000 1.515 62 D HN 0.313 nan 8.370 nan 0.000 0.468 63 L N 2.184 122.847 121.223 -0.934 0.000 2.470 63 L HA 0.424 4.764 4.340 -0.000 0.000 0.268 63 L C -1.930 174.355 176.870 -0.974 0.000 0.964 63 L CA -0.489 53.782 54.840 -0.948 0.000 0.839 63 L CB 1.321 42.916 42.059 -0.772 0.000 1.276 63 L HN 0.308 nan 8.230 nan 0.000 0.403 64 Y N 4.241 124.218 120.300 -0.538 0.000 2.524 64 Y HA 0.668 5.218 4.550 -0.000 0.000 0.344 64 Y C -0.652 175.192 175.900 -0.092 0.000 1.012 64 Y CA -1.052 56.828 58.100 -0.366 0.000 1.068 64 Y CB 1.927 39.998 38.460 -0.649 0.000 1.249 64 Y HN 0.475 nan 8.280 nan 0.000 0.468 65 L N 2.264 123.628 121.223 0.237 0.000 2.262 65 L HA 0.422 4.762 4.340 -0.000 0.000 0.288 65 L C 0.668 177.698 176.870 0.266 0.000 1.035 65 L CA 0.089 55.066 54.840 0.228 0.000 0.820 65 L CB 0.679 42.846 42.059 0.180 0.000 1.204 65 L HN 0.868 nan 8.230 nan 0.000 0.424 66 T N 0.651 115.371 114.554 0.276 0.000 3.023 66 T HA 0.184 4.534 4.350 -0.000 0.000 0.253 66 T C 0.976 175.760 174.700 0.141 0.000 1.038 66 T CA -0.295 61.935 62.100 0.218 0.000 0.962 66 T CB -0.202 68.801 68.868 0.225 0.000 1.018 66 T HN 0.488 nan 8.240 nan 0.000 0.521 67 R N 1.262 121.846 120.500 0.141 0.000 2.486 67 R HA 0.349 4.689 4.340 -0.000 0.000 0.303 67 R C 1.436 177.784 176.300 0.081 0.000 0.958 67 R CA 1.572 57.733 56.100 0.100 0.000 1.077 67 R CB -0.599 29.766 30.300 0.108 0.000 0.921 67 R HN 0.540 nan 8.270 nan 0.000 0.406 68 G N 3.165 111.999 108.800 0.057 0.000 2.194 68 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.236 68 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.236 68 G C 0.377 175.304 174.900 0.044 0.000 0.987 68 G CA 0.202 45.331 45.100 0.049 0.000 0.635 68 G HN 0.570 nan 8.290 nan 0.000 0.520 69 L N -0.655 120.597 121.223 0.048 0.000 2.878 69 L HA 0.437 4.777 4.340 -0.000 0.000 0.253 69 L C 0.238 177.113 176.870 0.008 0.000 1.135 69 L CA 0.105 54.966 54.840 0.034 0.000 0.943 69 L CB 0.486 42.581 42.059 0.060 0.000 1.307 69 L HN 0.039 nan 8.230 nan 0.000 0.545 70 E N -0.352 119.850 120.200 0.003 0.000 2.293 70 E HA 0.295 4.645 4.350 -0.000 0.000 0.270 70 E C 0.048 176.611 176.600 -0.061 0.000 0.879 70 E CA -0.152 56.228 56.400 -0.033 0.000 0.756 70 E CB 2.327 32.006 29.700 -0.036 0.000 1.208 70 E HN -0.153 nan 8.360 nan 0.000 0.428 71 T N 0.915 115.419 114.554 -0.085 0.000 2.812 71 T HA -0.063 4.287 4.350 -0.000 0.000 0.264 71 T C 0.911 175.480 174.700 -0.218 0.000 1.042 71 T CA 1.132 63.164 62.100 -0.114 0.000 1.140 71 T CB -0.027 68.785 68.868 -0.094 0.000 0.870 71 T HN 0.378 nan 8.240 nan 0.000 0.445 72 N N 1.330 119.881 118.700 -0.249 0.000 2.321 72 N HA 0.243 4.983 4.740 -0.000 0.000 0.242 72 N C -0.871 174.403 175.510 -0.393 0.000 1.141 72 N CA -0.349 52.420 53.050 -0.467 0.000 0.864 72 N CB 0.558 38.862 38.487 -0.304 0.000 1.100 72 N HN 0.288 nan 8.380 nan 0.000 0.510 73 S N -1.616 113.940 115.700 -0.238 0.000 2.542 73 S HA 0.244 4.714 4.470 -0.000 0.000 0.276 73 S C -0.706 173.870 174.600 -0.039 0.000 1.148 73 S CA -0.918 57.204 58.200 -0.130 0.000 0.886 73 S CB 1.757 64.933 63.200 -0.040 0.000 1.109 73 S HN -0.067 nan 8.310 nan 0.000 0.458 74 D N 0.594 120.998 120.400 0.008 0.000 2.392 74 D HA 0.268 4.908 4.640 -0.000 0.000 0.206 74 D C 0.179 176.660 176.300 0.302 0.000 1.046 74 D CA 0.923 55.012 54.000 0.148 0.000 0.865 74 D CB 0.350 41.270 40.800 0.198 0.000 0.969 74 D HN 0.618 nan 8.370 nan 0.000 0.509 75 F N 0.341 120.384 119.950 0.156 0.000 2.703 75 F HA 0.552 5.079 4.527 -0.000 0.000 0.308 75 F C -1.920 174.072 175.800 0.321 0.000 1.126 75 F CA -1.799 56.293 58.000 0.153 0.000 0.959 75 F CB 0.831 39.808 39.000 -0.038 0.000 1.297 75 F HN -0.220 nan 8.300 nan 0.000 0.441 76 F N 0.527 120.606 119.950 0.215 0.000 2.631 76 F HA 0.847 5.374 4.527 -0.000 0.000 0.308 76 F C -2.299 173.630 175.800 0.216 0.000 1.097 76 F CA -1.941 56.194 58.000 0.226 0.000 0.952 76 F CB 1.373 40.509 39.000 0.226 0.000 1.307 76 F HN 0.496 nan 8.300 nan 0.000 0.450 77 F N 2.214 122.354 119.950 0.317 0.000 2.425 77 F HA 0.648 5.175 4.527 -0.000 0.000 0.331 77 F C 0.147 175.999 175.800 0.085 0.000 1.085 77 F CA -0.598 57.446 58.000 0.072 0.000 1.028 77 F CB 1.790 40.820 39.000 0.050 0.000 1.177 77 F HN 0.646 nan 8.300 nan 0.000 0.487 78 R N 4.244 124.813 120.500 0.115 0.000 2.435 78 R HA 0.482 4.822 4.340 -0.000 0.000 0.308 78 R C -1.799 174.330 176.300 -0.285 0.000 0.975 78 R CA -0.554 55.380 56.100 -0.276 0.000 0.867 78 R CB 0.615 30.672 30.300 -0.404 0.000 1.171 78 R HN 0.482 nan 8.270 nan 0.000 0.470 79 I N 3.496 123.856 120.570 -0.350 0.000 2.359 79 I HA 0.323 4.493 4.170 -0.000 0.000 0.294 79 I C -0.332 175.592 176.117 -0.322 0.000 0.987 79 I CA -0.913 60.193 61.300 -0.323 0.000 1.225 79 I CB 1.387 39.221 38.000 -0.277 0.000 1.366 79 I HN 0.627 nan 8.210 nan 0.000 0.466 80 N N 3.818 122.363 118.700 -0.258 0.000 2.314 80 N HA 0.828 5.568 4.740 -0.000 0.000 0.304 80 N C -0.894 174.515 175.510 -0.168 0.000 1.073 80 N CA -0.427 52.516 53.050 -0.178 0.000 0.822 80 N CB 2.488 40.882 38.487 -0.155 0.000 1.280 80 N HN 0.807 nan 8.380 nan 0.000 0.489 81 A N 0.752 123.510 122.820 -0.104 0.000 2.612 81 A HA 0.360 4.680 4.320 -0.000 0.000 0.293 81 A C -1.112 176.464 177.584 -0.013 0.000 1.075 81 A CA -0.559 51.428 52.037 -0.084 0.000 0.680 81 A CB 0.359 19.365 19.000 0.010 0.000 1.279 81 A HN 0.730 nan 8.150 nan 0.000 0.411 82 Y N 0.161 120.557 120.300 0.159 0.000 2.561 82 Y HA 0.153 4.703 4.550 -0.000 0.000 0.291 82 Y C 0.599 176.680 175.900 0.303 0.000 1.141 82 Y CA 1.335 59.551 58.100 0.193 0.000 1.303 82 Y CB 0.540 39.063 38.460 0.104 0.000 1.015 82 Y HN 0.633 nan 8.280 nan 0.000 0.547 83 D N -0.893 119.706 120.400 0.331 0.000 2.686 83 D HA 0.128 4.768 4.640 -0.000 0.000 0.249 83 D C 0.377 176.625 176.300 -0.086 0.000 1.260 83 D CA -0.392 53.691 54.000 0.138 0.000 0.910 83 D CB 1.416 42.284 40.800 0.112 0.000 1.323 83 D HN 0.005 nan 8.370 nan 0.000 0.561 84 L N 4.498 125.419 121.223 -0.503 0.000 2.083 84 L HA 0.044 4.384 4.340 -0.000 0.000 0.209 84 L C 2.062 178.795 176.870 -0.228 0.000 1.083 84 L CA 2.408 56.922 54.840 -0.543 0.000 0.752 84 L CB -0.448 41.081 42.059 -0.883 0.000 0.899 84 L HN 0.565 nan 8.230 nan 0.000 0.433 85 A N -0.838 121.879 122.820 -0.172 0.000 2.032 85 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 85 A C 2.323 179.891 177.584 -0.027 0.000 1.165 85 A CA 2.073 54.062 52.037 -0.080 0.000 0.645 85 A CB -0.485 18.484 19.000 -0.052 0.000 0.807 85 A HN 0.555 nan 8.150 nan 0.000 0.453 86 K N -0.758 119.637 120.400 -0.008 0.000 2.098 86 K HA 0.156 4.476 4.320 -0.000 0.000 0.203 86 K C 2.376 179.000 176.600 0.041 0.000 1.051 86 K CA 0.753 57.069 56.287 0.049 0.000 0.957 86 K CB -0.255 32.294 32.500 0.082 0.000 0.738 86 K HN 0.392 nan 8.250 nan 0.000 0.447 87 A N 1.765 124.581 122.820 -0.007 0.000 1.917 87 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 87 A C 2.173 179.764 177.584 0.011 0.000 1.182 87 A CA 1.785 53.808 52.037 -0.023 0.000 0.633 87 A CB -0.652 18.316 19.000 -0.054 0.000 0.819 87 A HN 0.378 nan 8.150 nan 0.000 0.448 88 Q N -0.924 118.869 119.800 -0.012 0.000 2.030 88 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 88 Q C 2.119 178.126 176.000 0.012 0.000 0.986 88 Q CA 2.448 58.249 55.803 -0.004 0.000 0.843 88 Q CB -0.391 28.332 28.738 -0.025 0.000 0.904 88 Q HN 0.617 nan 8.270 nan 0.000 0.420 89 T N 0.752 115.320 114.554 0.023 0.000 2.699 89 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 89 T C 1.310 175.991 174.700 -0.032 0.000 1.036 89 T CA 1.496 63.612 62.100 0.028 0.000 1.147 89 T CB -0.536 68.384 68.868 0.087 0.000 0.862 89 T HN 0.377 nan 8.240 nan 0.000 0.446 90 F N 1.628 121.444 119.950 -0.223 0.000 2.069 90 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 90 F C 2.227 177.876 175.800 -0.251 0.000 1.113 90 F CA 1.325 59.076 58.000 -0.415 0.000 1.214 90 F CB -0.312 38.429 39.000 -0.432 0.000 0.978 90 F HN -0.033 nan 8.300 nan 0.000 0.474 91 M N 0.161 119.759 119.600 -0.004 0.000 2.149 91 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 91 M C 2.320 178.609 176.300 -0.018 0.000 1.064 91 M CA 1.544 56.830 55.300 -0.022 0.000 1.102 91 M CB -1.440 31.200 32.600 0.068 0.000 1.369 91 M HN 0.184 nan 8.290 nan 0.000 0.408 92 R N 0.105 120.581 120.500 -0.041 0.000 2.081 92 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 92 R C 2.035 178.287 176.300 -0.080 0.000 1.131 92 R CA 1.388 57.473 56.100 -0.025 0.000 0.960 92 R CB 0.039 30.327 30.300 -0.020 0.000 0.856 92 R HN 0.483 nan 8.270 nan 0.000 0.436 93 E N -0.770 119.324 120.200 -0.177 0.000 2.152 93 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 93 E C 1.606 178.034 176.600 -0.287 0.000 0.983 93 E CA 0.833 57.102 56.400 -0.219 0.000 0.818 93 E CB -0.094 29.460 29.700 -0.242 0.000 0.758 93 E HN 0.307 nan 8.360 nan 0.000 0.467 94 F N 2.009 121.638 119.950 -0.535 0.000 2.234 94 F HA -0.091 4.435 4.527 -0.000 0.000 0.299 94 F C 1.958 177.621 175.800 -0.229 0.000 1.087 94 F CA 1.207 58.926 58.000 -0.468 0.000 1.340 94 F CB 0.135 38.751 39.000 -0.640 0.000 1.031 94 F HN -0.234 nan 8.300 nan 0.000 0.500 95 R N -0.411 119.998 120.500 -0.151 0.000 2.316 95 R HA -0.005 4.335 4.340 -0.000 0.000 0.202 95 R C 1.659 177.853 176.300 -0.178 0.000 1.029 95 R CA 0.917 56.949 56.100 -0.113 0.000 1.018 95 R CB -0.320 30.057 30.300 0.128 0.000 0.888 95 R HN 0.200 nan 8.270 nan 0.000 0.471 96 S N -0.478 115.097 115.700 -0.209 0.000 2.556 96 S HA 0.033 4.503 4.470 -0.000 0.000 0.216 96 S C 0.600 175.085 174.600 -0.191 0.000 0.970 96 S CA 0.059 58.166 58.200 -0.155 0.000 0.912 96 S CB 0.661 63.794 63.200 -0.112 0.000 0.790 96 S HN 0.149 nan 8.310 nan 0.000 0.504 97 T N 1.462 115.816 114.554 -0.333 0.000 2.882 97 T HA 0.151 4.501 4.350 -0.000 0.000 0.287 97 T C 1.538 176.090 174.700 -0.246 0.000 1.014 97 T CA 0.013 61.918 62.100 -0.325 0.000 1.049 97 T CB 1.021 69.567 68.868 -0.535 0.000 1.001 97 T HN 0.117 nan 8.240 nan 0.000 0.525 98 T N 2.587 117.069 114.554 -0.121 0.000 2.624 98 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 98 T C 2.107 176.844 174.700 0.061 0.000 1.041 98 T CA 2.020 64.124 62.100 0.006 0.000 1.159 98 T CB -0.416 68.496 68.868 0.074 0.000 0.863 98 T HN 0.554 nan 8.240 nan 0.000 0.434 99 V N 1.434 121.312 119.914 -0.059 0.000 2.287 99 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 99 V C 2.873 178.776 176.094 -0.318 0.000 1.053 99 V CA 1.903 64.027 62.300 -0.293 0.000 1.027 99 V CB -1.741 29.847 31.823 -0.392 0.000 0.646 99 V HN 0.575 nan 8.190 nan 0.000 0.447 100 G N 0.050 108.497 108.800 -0.589 0.000 2.476 100 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 100 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 100 G C 1.672 176.476 174.900 -0.159 0.000 1.164 100 G CA 1.162 45.904 45.100 -0.598 0.000 0.768 100 G HN 0.517 nan 8.290 nan 0.000 0.560 101 K N 0.203 120.538 120.400 -0.110 0.000 2.147 101 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 101 K C 1.368 178.011 176.600 0.072 0.000 1.049 101 K CA 1.223 57.509 56.287 -0.001 0.000 0.936 101 K CB -0.050 32.452 32.500 0.004 0.000 0.722 101 K HN 0.273 nan 8.250 nan 0.000 0.446 102 N N -0.246 118.517 118.700 0.105 0.000 2.276 102 N HA 0.123 4.863 4.740 -0.000 0.000 0.212 102 N C -0.939 174.652 175.510 0.134 0.000 1.127 102 N CA -0.127 53.032 53.050 0.181 0.000 0.834 102 N CB 1.287 40.016 38.487 0.404 0.000 1.014 102 N HN 0.077 nan 8.380 nan 0.000 0.491 103 A N -0.178 122.730 122.820 0.146 0.000 2.413 103 A HA 0.630 4.950 4.320 -0.000 0.000 0.307 103 A C -1.299 176.478 177.584 0.322 0.000 1.087 103 A CA -0.782 51.403 52.037 0.247 0.000 0.750 103 A CB 1.401 20.610 19.000 0.348 0.000 1.296 103 A HN -0.017 nan 8.150 nan 0.000 0.423 104 D N 0.581 121.166 120.400 0.309 0.000 2.198 104 D HA 0.464 5.104 4.640 -0.000 0.000 0.247 104 D C -0.192 176.189 176.300 0.135 0.000 1.010 104 D CA -0.184 53.939 54.000 0.205 0.000 0.880 104 D CB 1.834 42.715 40.800 0.134 0.000 1.209 104 D HN 0.200 nan 8.370 nan 0.000 0.451 105 V N 2.142 121.980 119.914 -0.127 0.000 2.555 105 V HA 0.052 4.172 4.120 -0.000 0.000 0.286 105 V C 0.596 176.537 176.094 -0.255 0.000 1.044 105 V CA 0.246 62.323 62.300 -0.372 0.000 1.026 105 V CB 0.420 31.997 31.823 -0.410 0.000 0.981 105 V HN 0.524 nan 8.190 nan 0.000 0.480 106 F N 1.006 120.813 119.950 -0.238 0.000 2.724 106 F HA 0.401 4.928 4.527 -0.000 0.000 0.306 106 F C 1.015 176.740 175.800 -0.125 0.000 1.100 106 F CA 0.159 58.075 58.000 -0.139 0.000 1.255 106 F CB 0.828 39.766 39.000 -0.104 0.000 1.072 106 F HN 0.417 nan 8.300 nan 0.000 0.589 107 E N -0.365 119.831 120.200 -0.007 0.000 2.378 107 E HA 0.360 4.710 4.350 -0.000 0.000 0.283 107 E C -1.269 175.302 176.600 -0.047 0.000 0.979 107 E CA -0.172 56.215 56.400 -0.023 0.000 0.795 107 E CB 2.353 32.046 29.700 -0.012 0.000 1.221 107 E HN -0.194 nan 8.360 nan 0.000 0.428 108 T N 2.365 116.904 114.554 -0.024 0.000 2.971 108 T HA 0.597 4.947 4.350 -0.000 0.000 0.304 108 T C -0.614 174.108 174.700 0.037 0.000 1.038 108 T CA -0.529 61.575 62.100 0.006 0.000 1.007 108 T CB 0.862 69.714 68.868 -0.027 0.000 1.055 108 T HN 0.216 nan 8.240 nan 0.000 0.451 109 L N 2.800 124.082 121.223 0.099 0.000 2.404 109 L HA 0.647 4.986 4.340 -0.000 0.000 0.272 109 L C -0.718 176.243 176.870 0.152 0.000 0.980 109 L CA -1.000 53.899 54.840 0.099 0.000 0.836 109 L CB 1.971 44.061 42.059 0.051 0.000 1.238 109 L HN 0.369 nan 8.230 nan 0.000 0.408 110 V N 2.154 122.132 119.914 0.106 0.000 2.427 110 V HA 0.908 5.028 4.120 -0.000 0.000 0.286 110 V C 0.452 176.641 176.094 0.158 0.000 1.034 110 V CA -0.211 62.162 62.300 0.120 0.000 0.893 110 V CB 1.560 33.433 31.823 0.085 0.000 0.982 110 V HN 0.880 nan 8.190 nan 0.000 0.452 111 G N 2.522 111.450 108.800 0.213 0.000 2.660 111 G HA2 0.640 4.600 3.960 -0.000 0.000 0.290 111 G HA3 0.640 4.600 3.960 -0.000 0.000 0.290 111 G C -2.032 173.082 174.900 0.355 0.000 1.432 111 G CA -0.517 44.751 45.100 0.279 0.000 0.807 111 G HN 0.644 nan 8.290 nan 0.000 0.485 112 V N -0.616 119.486 119.914 0.314 0.000 2.876 112 V HA 0.761 4.881 4.120 -0.000 0.000 0.312 112 V C -0.116 176.082 176.094 0.173 0.000 1.085 112 V CA -0.476 61.890 62.300 0.109 0.000 0.945 112 V CB 2.381 34.089 31.823 -0.191 0.000 1.017 112 V HN 0.870 nan 8.190 nan 0.000 0.428 113 T N 6.362 120.933 114.554 0.029 0.000 2.817 113 T HA 0.496 4.846 4.350 -0.000 0.000 0.293 113 T C -0.431 174.236 174.700 -0.055 0.000 0.964 113 T CA -0.175 61.925 62.100 -0.000 0.000 1.085 113 T CB 0.391 69.203 68.868 -0.093 0.000 0.921 113 T HN 0.705 nan 8.240 nan 0.000 0.502 114 K N 3.030 123.401 120.400 -0.049 0.000 2.409 114 K HA 0.581 4.901 4.320 -0.000 0.000 0.252 114 K C -2.594 173.964 176.600 -0.069 0.000 1.036 114 K CA -2.032 54.172 56.287 -0.137 0.000 0.871 114 K CB 0.705 32.995 32.500 -0.351 0.000 1.374 114 K HN 0.283 nan 8.250 nan 0.000 0.459 115 P HA 0.059 nan 4.420 nan 0.000 0.271 115 P C -0.632 176.667 177.300 -0.002 0.000 1.244 115 P CA -0.346 62.738 63.100 -0.027 0.000 0.793 115 P CB 0.367 32.047 31.700 -0.034 0.000 0.984 116 L N 2.141 123.378 121.223 0.024 0.000 2.462 116 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 116 L C 1.490 178.366 176.870 0.010 0.000 1.166 116 L CA 0.183 55.055 54.840 0.053 0.000 0.880 116 L CB 0.003 42.099 42.059 0.063 0.000 1.142 116 L HN 0.346 nan 8.230 nan 0.000 0.473 117 N N 1.879 120.582 118.700 0.005 0.000 2.395 117 N HA -0.049 4.691 4.740 -0.000 0.000 0.175 117 N C 0.694 175.984 175.510 -0.366 0.000 1.029 117 N CA 1.149 54.071 53.050 -0.214 0.000 0.897 117 N CB 0.292 38.603 38.487 -0.293 0.000 0.991 117 N HN 0.566 nan 8.380 nan 0.000 0.441 118 Y N -0.628 119.717 120.300 0.075 0.000 2.921 118 Y HA 0.334 4.884 4.550 -0.000 0.000 0.246 118 Y C 0.694 176.623 175.900 0.050 0.000 1.030 118 Y CA -0.452 57.682 58.100 0.058 0.000 1.338 118 Y CB 0.421 38.916 38.460 0.060 0.000 1.493 118 Y HN -0.178 nan 8.280 nan 0.000 0.452 119 I N 2.451 123.162 120.570 0.236 0.000 3.425 119 I HA 0.092 4.262 4.170 -0.000 0.000 0.298 119 I C 0.712 176.893 176.117 0.105 0.000 1.278 119 I CA -0.323 61.067 61.300 0.150 0.000 1.475 119 I CB -2.221 35.862 38.000 0.139 0.000 1.283 119 I HN 0.113 nan 8.210 nan 0.000 0.540 120 S N 0.368 116.120 115.700 0.086 0.000 2.681 120 S HA 0.304 4.774 4.470 -0.000 0.000 0.270 120 S C 1.291 175.920 174.600 0.048 0.000 1.209 120 S CA -0.560 57.674 58.200 0.056 0.000 0.988 120 S CB 1.947 65.168 63.200 0.034 0.000 1.006 120 S HN 0.329 nan 8.310 nan 0.000 0.558 121 K N 0.292 120.714 120.400 0.037 0.000 2.063 121 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 121 K C 1.308 177.925 176.600 0.028 0.000 1.048 121 K CA 2.072 58.378 56.287 0.031 0.000 0.928 121 K CB -0.338 32.178 32.500 0.025 0.000 0.713 121 K HN 0.645 nan 8.250 nan 0.000 0.442 122 D N -0.090 120.324 120.400 0.024 0.000 2.123 122 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 122 D C 1.606 177.921 176.300 0.025 0.000 0.976 122 D CA 1.250 55.261 54.000 0.020 0.000 0.831 122 D CB 0.185 40.992 40.800 0.012 0.000 0.974 122 D HN 0.222 nan 8.370 nan 0.000 0.469 123 K N -0.527 119.893 120.400 0.033 0.000 2.202 123 K HA 0.125 4.444 4.320 -0.000 0.000 0.201 123 K C 0.631 177.264 176.600 0.055 0.000 1.051 123 K CA 0.227 56.540 56.287 0.044 0.000 0.977 123 K CB 0.636 33.167 32.500 0.052 0.000 0.792 123 K HN -0.190 nan 8.250 nan 0.000 0.469 124 S N 1.114 116.851 115.700 0.062 0.000 2.279 124 S HA 0.230 4.700 4.470 -0.000 0.000 0.176 124 S C -2.289 172.342 174.600 0.053 0.000 1.554 124 S CA -1.638 56.598 58.200 0.061 0.000 1.242 124 S CB 0.720 63.968 63.200 0.080 0.000 1.163 124 S HN -0.063 nan 8.310 nan 0.000 0.449 125 P HA 0.015 nan 4.420 nan 0.000 0.216 125 P C 1.672 178.995 177.300 0.037 0.000 1.153 125 P CA 1.145 64.267 63.100 0.036 0.000 0.844 125 P CB -0.173 31.544 31.700 0.029 0.000 0.787 126 G N 0.797 109.618 108.800 0.036 0.000 2.459 126 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 126 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 126 G C 1.611 176.535 174.900 0.040 0.000 1.183 126 G CA 0.846 45.966 45.100 0.034 0.000 0.776 126 G HN 0.234 nan 8.290 nan 0.000 0.552 127 L N 0.736 121.988 121.223 0.048 0.000 2.217 127 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 127 L C 2.591 179.499 176.870 0.062 0.000 1.107 127 L CA 0.745 55.619 54.840 0.056 0.000 0.783 127 L CB -0.371 41.728 42.059 0.066 0.000 0.919 127 L HN 0.280 nan 8.230 nan 0.000 0.442 128 N N 0.869 119.605 118.700 0.060 0.000 2.058 128 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 128 N C 1.942 177.483 175.510 0.052 0.000 1.037 128 N CA 1.604 54.690 53.050 0.060 0.000 0.848 128 N CB 0.101 38.621 38.487 0.055 0.000 1.021 128 N HN 0.305 nan 8.380 nan 0.000 0.422 129 A N 0.761 123.607 122.820 0.044 0.000 1.873 129 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 129 A C 2.413 180.022 177.584 0.041 0.000 1.193 129 A CA 2.331 54.391 52.037 0.038 0.000 0.629 129 A CB -1.704 17.315 19.000 0.032 0.000 0.826 129 A HN 0.522 nan 8.150 nan 0.000 0.447 130 G N -0.091 108.734 108.800 0.042 0.000 2.574 130 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 130 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 130 G C 1.504 176.436 174.900 0.053 0.000 1.173 130 G CA 1.642 46.768 45.100 0.043 0.000 0.772 130 G HN 0.622 nan 8.290 nan 0.000 0.585 131 L N 1.649 122.910 121.223 0.063 0.000 1.932 131 L HA -0.103 4.237 4.340 -0.000 0.000 0.217 131 L C 3.051 179.963 176.870 0.069 0.000 1.077 131 L CA 3.200 58.084 54.840 0.075 0.000 0.765 131 L CB -0.922 41.187 42.059 0.084 0.000 0.888 131 L HN 0.330 nan 8.230 nan 0.000 0.433 132 S N -1.481 114.255 115.700 0.061 0.000 2.595 132 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 132 S C 1.130 175.761 174.600 0.051 0.000 0.974 132 S CA 0.442 58.675 58.200 0.056 0.000 0.942 132 S CB -1.037 62.193 63.200 0.049 0.000 0.766 132 S HN 0.629 nan 8.310 nan 0.000 0.536 133 S N 0.463 116.192 115.700 0.048 0.000 2.438 133 S HA 0.778 5.248 4.470 -0.000 0.000 0.227 133 S C -0.176 174.450 174.600 0.044 0.000 1.265 133 S CA -0.357 57.868 58.200 0.042 0.000 1.265 133 S CB 0.188 63.409 63.200 0.034 0.000 0.987 133 S HN 0.648 nan 8.310 nan 0.000 0.502 134 A N 0.870 123.723 122.820 0.055 0.000 2.498 134 A HA 0.888 5.208 4.320 -0.000 0.000 0.298 134 A C -0.414 177.216 177.584 0.075 0.000 1.075 134 A CA -0.738 51.333 52.037 0.057 0.000 0.714 134 A CB 1.966 21.003 19.000 0.063 0.000 1.299 134 A HN 0.472 nan 8.150 nan 0.000 0.407 135 T N 0.085 114.684 114.554 0.075 0.000 2.952 135 T HA 0.499 4.849 4.350 -0.000 0.000 0.305 135 T C -1.394 173.380 174.700 0.122 0.000 1.064 135 T CA -0.251 61.909 62.100 0.100 0.000 1.008 135 T CB 0.625 69.537 68.868 0.073 0.000 1.078 135 T HN 0.715 nan 8.240 nan 0.000 0.459 136 Y N 3.697 124.027 120.300 0.050 0.000 2.526 136 Y HA 0.462 5.012 4.550 -0.000 0.000 0.330 136 Y C 0.291 176.214 175.900 0.038 0.000 1.156 136 Y CA 0.765 58.896 58.100 0.052 0.000 1.419 136 Y CB 0.481 38.977 38.460 0.061 0.000 1.250 136 Y HN 0.645 nan 8.280 nan 0.000 0.540 137 S N 3.498 118.960 115.700 -0.397 0.000 2.648 137 S HA 0.807 5.277 4.470 -0.000 0.000 0.305 137 S C 0.026 174.423 174.600 -0.339 0.000 1.094 137 S CA -0.270 57.787 58.200 -0.239 0.000 0.983 137 S CB 1.431 64.529 63.200 -0.169 0.000 1.101 137 S HN 1.362 nan 8.310 nan 0.000 0.514 138 G N 2.084 110.823 108.800 -0.102 0.000 2.642 138 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.231 138 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.231 138 G C -3.116 171.836 174.900 0.087 0.000 1.338 138 G CA -0.932 44.142 45.100 -0.044 0.000 0.883 138 G HN 0.642 nan 8.290 nan 0.000 0.570 139 P HA 0.543 nan 4.420 nan 0.000 0.272 139 P C 0.236 177.662 177.300 0.210 0.000 1.230 139 P CA 0.383 63.556 63.100 0.122 0.000 0.788 139 P CB 0.433 32.177 31.700 0.074 0.000 0.949 140 A N 3.113 126.004 122.820 0.117 0.000 2.520 140 A HA 0.320 4.640 4.320 -0.000 0.000 0.245 140 A C -1.841 175.759 177.584 0.027 0.000 1.072 140 A CA -0.910 51.163 52.037 0.060 0.000 0.761 140 A CB -1.283 17.718 19.000 0.001 0.000 1.004 140 A HN 0.444 nan 8.150 nan 0.000 0.499 141 P HA 0.106 nan 4.420 nan 0.000 0.265 141 P C 0.107 177.337 177.300 -0.116 0.000 1.193 141 P CA 0.098 63.193 63.100 -0.008 0.000 0.765 141 P CB 0.708 32.376 31.700 -0.055 0.000 0.823 142 R N 1.454 121.820 120.500 -0.223 0.000 2.223 142 R HA 0.091 4.431 4.340 -0.000 0.000 0.198 142 R C 0.138 176.102 176.300 -0.561 0.000 0.984 142 R CA 0.731 56.534 56.100 -0.496 0.000 1.018 142 R CB 0.037 29.886 30.300 -0.751 0.000 0.945 142 R HN 0.524 nan 8.270 nan 0.000 0.479 143 Y N -0.713 119.544 120.300 -0.073 0.000 2.393 143 Y HA 0.411 4.961 4.550 -0.000 0.000 0.341 143 Y C -0.111 175.701 175.900 -0.147 0.000 0.988 143 Y CA -1.105 56.938 58.100 -0.096 0.000 1.078 143 Y CB 1.700 40.091 38.460 -0.116 0.000 1.203 143 Y HN -0.334 nan 8.280 nan 0.000 0.453 144 V N 5.155 125.069 119.914 -0.000 0.000 2.732 144 V HA 0.671 4.791 4.120 -0.000 0.000 0.310 144 V C -1.033 174.954 176.094 -0.178 0.000 1.053 144 V CA -0.783 61.410 62.300 -0.177 0.000 0.957 144 V CB 1.369 33.002 31.823 -0.316 0.000 1.018 144 V HN 0.620 nan 8.190 nan 0.000 0.452 145 I N 5.763 126.170 120.570 -0.272 0.000 2.582 145 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 145 I C -0.757 175.287 176.117 -0.121 0.000 1.066 145 I CA -0.722 60.457 61.300 -0.202 0.000 1.053 145 I CB 1.583 39.406 38.000 -0.295 0.000 1.241 145 I HN 0.288 nan 8.210 nan 0.000 0.421 146 V N 6.668 126.490 119.914 -0.155 0.000 2.483 146 V HA 0.541 4.660 4.120 -0.000 0.000 0.297 146 V C -0.294 175.687 176.094 -0.189 0.000 1.027 146 V CA -0.352 61.833 62.300 -0.193 0.000 0.855 146 V CB 2.606 34.228 31.823 -0.334 0.000 0.995 146 V HN 0.523 nan 8.190 nan 0.000 0.424 147 I N 7.570 128.073 120.570 -0.112 0.000 2.468 147 I HA 0.397 4.567 4.170 -0.000 0.000 0.284 147 I C -2.563 173.498 176.117 -0.094 0.000 1.038 147 I CA -1.852 59.383 61.300 -0.109 0.000 1.083 147 I CB 2.868 40.813 38.000 -0.091 0.000 1.223 147 I HN 0.416 nan 8.210 nan 0.000 0.443 148 P HA 0.245 nan 4.420 nan 0.000 0.279 148 P C -0.850 176.474 177.300 0.041 0.000 1.239 148 P CA -0.270 62.813 63.100 -0.028 0.000 0.789 148 P CB 1.640 33.316 31.700 -0.040 0.000 0.933 149 V N 3.442 123.442 119.914 0.143 0.000 2.531 149 V HA 0.470 4.590 4.120 -0.000 0.000 0.301 149 V C 0.062 176.344 176.094 0.313 0.000 1.034 149 V CA -0.545 61.889 62.300 0.224 0.000 0.865 149 V CB 1.746 33.718 31.823 0.248 0.000 0.995 149 V HN 0.520 nan 8.190 nan 0.000 0.424 150 K N 4.061 124.617 120.400 0.260 0.000 2.426 150 K HA 0.637 4.957 4.320 -0.000 0.000 0.254 150 K C -0.924 175.852 176.600 0.293 0.000 0.936 150 K CA -0.673 55.765 56.287 0.252 0.000 0.801 150 K CB 1.808 34.409 32.500 0.169 0.000 1.139 150 K HN 0.636 nan 8.250 nan 0.000 0.424 151 K N 2.492 123.085 120.400 0.321 0.000 2.156 151 K HA 0.232 4.552 4.320 -0.000 0.000 0.254 151 K C -0.151 176.628 176.600 0.297 0.000 0.950 151 K CA -1.120 55.267 56.287 0.167 0.000 0.849 151 K CB 1.076 33.382 32.500 -0.323 0.000 1.100 151 K HN 0.786 nan 8.250 nan 0.000 0.434 152 N N 0.728 119.587 118.700 0.264 0.000 2.285 152 N HA 0.010 4.750 4.740 -0.000 0.000 0.262 152 N C 0.619 176.376 175.510 0.412 0.000 1.299 152 N CA 0.004 53.241 53.050 0.312 0.000 0.930 152 N CB 0.101 38.736 38.487 0.246 0.000 1.157 152 N HN 0.532 nan 8.380 nan 0.000 0.532 153 A N -1.120 121.905 122.820 0.342 0.000 2.119 153 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 153 A C 1.833 179.577 177.584 0.267 0.000 1.153 153 A CA 0.799 53.035 52.037 0.331 0.000 0.692 153 A CB -0.550 18.577 19.000 0.211 0.000 0.799 153 A HN 0.691 nan 8.150 nan 0.000 0.458 154 E N -0.814 119.536 120.200 0.251 0.000 2.072 154 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 154 E C 1.775 178.398 176.600 0.038 0.000 0.982 154 E CA 0.612 57.132 56.400 0.199 0.000 0.803 154 E CB -0.368 29.525 29.700 0.321 0.000 0.755 154 E HN 0.886 nan 8.360 nan 0.000 0.453 155 W N 0.731 121.874 121.300 -0.262 0.000 2.329 155 W HA -0.251 4.409 4.660 -0.000 0.000 0.324 155 W C 1.608 177.887 176.519 -0.400 0.000 1.222 155 W CA 1.418 58.351 57.345 -0.688 0.000 1.270 155 W CB -0.974 28.019 29.460 -0.779 0.000 1.167 155 W HN 0.105 nan 8.180 nan 0.000 0.467 156 W N 0.766 122.105 121.300 0.066 0.000 2.364 156 W HA -0.199 4.461 4.660 -0.000 0.000 0.281 156 W C 1.962 178.414 176.519 -0.111 0.000 1.219 156 W CA 1.278 58.617 57.345 -0.011 0.000 1.220 156 W CB -0.996 28.551 29.460 0.146 0.000 1.127 156 W HN -0.029 nan 8.180 nan 0.000 0.556 157 N N -0.379 118.380 118.700 0.098 0.000 2.461 157 N HA 0.029 4.769 4.740 -0.000 0.000 0.188 157 N C 0.414 175.871 175.510 -0.089 0.000 1.134 157 N CA 0.450 53.514 53.050 0.024 0.000 0.878 157 N CB -0.146 38.370 38.487 0.048 0.000 0.972 157 N HN -0.006 nan 8.380 nan 0.000 0.456 158 M N 0.418 119.872 119.600 -0.243 0.000 2.241 158 M HA 0.121 4.601 4.480 -0.000 0.000 0.335 158 M C 0.628 176.783 176.300 -0.242 0.000 1.122 158 M CA -0.397 54.722 55.300 -0.300 0.000 1.164 158 M CB 0.813 33.089 32.600 -0.540 0.000 1.459 158 M HN 0.069 nan 8.290 nan 0.000 0.461 159 S N 1.512 117.108 115.700 -0.173 0.000 2.579 159 S HA 0.144 4.614 4.470 -0.000 0.000 0.275 159 S C -2.081 172.442 174.600 -0.129 0.000 1.345 159 S CA -1.127 57.004 58.200 -0.114 0.000 1.031 159 S CB 0.180 63.333 63.200 -0.078 0.000 0.892 159 S HN 0.453 nan 8.310 nan 0.000 0.529 160 P HA -0.114 nan 4.420 nan 0.000 0.217 160 P C 0.949 178.254 177.300 0.009 0.000 1.148 160 P CA 1.252 64.350 63.100 -0.002 0.000 0.828 160 P CB 0.003 31.707 31.700 0.007 0.000 0.783 161 E N -0.333 119.852 120.200 -0.026 0.000 2.106 161 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 161 E C 1.898 178.464 176.600 -0.057 0.000 0.984 161 E CA 1.101 57.489 56.400 -0.021 0.000 0.806 161 E CB -0.588 29.098 29.700 -0.024 0.000 0.750 161 E HN 0.458 nan 8.360 nan 0.000 0.458 162 E N 0.249 120.379 120.200 -0.117 0.000 2.112 162 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 162 E C 2.092 178.533 176.600 -0.265 0.000 0.979 162 E CA 0.495 56.794 56.400 -0.169 0.000 0.814 162 E CB -0.060 29.517 29.700 -0.205 0.000 0.762 162 E HN 0.145 nan 8.360 nan 0.000 0.460 163 R N 0.536 120.814 120.500 -0.371 0.000 2.115 163 R HA -0.084 4.255 4.340 -0.000 0.000 0.230 163 R C 2.427 178.503 176.300 -0.374 0.000 1.111 163 R CA 0.563 56.309 56.100 -0.592 0.000 0.976 163 R CB -0.307 29.556 30.300 -0.728 0.000 0.870 163 R HN 0.103 nan 8.270 nan 0.000 0.445 164 L N 1.983 123.158 121.223 -0.080 0.000 1.994 164 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 164 L C 2.241 179.079 176.870 -0.053 0.000 1.071 164 L CA 1.909 56.768 54.840 0.033 0.000 0.745 164 L CB -0.618 41.541 42.059 0.166 0.000 0.892 164 L HN -0.001 nan 8.230 nan 0.000 0.431 165 K N -0.964 119.406 120.400 -0.050 0.000 2.127 165 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 165 K C 1.788 178.370 176.600 -0.031 0.000 1.047 165 K CA 1.902 58.169 56.287 -0.033 0.000 0.927 165 K CB -0.045 32.433 32.500 -0.035 0.000 0.716 165 K HN 0.402 nan 8.250 nan 0.000 0.450 166 E N -0.252 119.913 120.200 -0.058 0.000 2.190 166 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 166 E C 1.856 178.465 176.600 0.016 0.000 0.978 166 E CA 0.650 57.064 56.400 0.022 0.000 0.839 166 E CB 0.039 29.821 29.700 0.137 0.000 0.787 166 E HN 0.368 nan 8.360 nan 0.000 0.473 167 M N 0.404 119.942 119.600 -0.103 0.000 2.492 167 M HA 0.020 4.500 4.480 -0.000 0.000 0.262 167 M C 1.614 177.916 176.300 0.005 0.000 1.090 167 M CA 0.834 56.046 55.300 -0.146 0.000 1.110 167 M CB -0.506 31.811 32.600 -0.472 0.000 1.407 167 M HN 0.087 nan 8.290 nan 0.000 0.470 168 E N -0.253 119.955 120.200 0.013 0.000 2.107 168 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 168 E C 2.103 178.739 176.600 0.060 0.000 0.982 168 E CA 0.835 57.265 56.400 0.051 0.000 0.809 168 E CB 0.151 29.874 29.700 0.039 0.000 0.756 168 E HN 0.227 nan 8.360 nan 0.000 0.459 169 V N 0.728 120.674 119.914 0.053 0.000 2.427 169 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 169 V C 2.215 178.355 176.094 0.076 0.000 1.051 169 V CA 2.129 64.460 62.300 0.051 0.000 1.048 169 V CB -0.598 31.248 31.823 0.037 0.000 0.666 169 V HN 0.344 nan 8.190 nan 0.000 0.456 170 H N 0.655 119.716 119.070 -0.015 0.000 2.353 170 H HA -0.192 4.364 4.556 -0.000 0.000 0.298 170 H C 2.300 177.632 175.328 0.007 0.000 1.103 170 H CA 2.394 58.433 56.048 -0.015 0.000 1.293 170 H CB -0.076 29.663 29.762 -0.039 0.000 1.372 170 H HN 0.377 nan 8.280 nan 0.000 0.501 171 T N -0.795 113.865 114.554 0.177 0.000 2.857 171 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 171 T C 1.870 176.608 174.700 0.062 0.000 1.048 171 T CA 1.513 63.696 62.100 0.138 0.000 1.139 171 T CB -0.273 68.684 68.868 0.149 0.000 0.874 171 T HN 0.483 nan 8.240 nan 0.000 0.455 172 T N 2.424 117.006 114.554 0.046 0.000 2.737 172 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 172 T C -0.442 174.276 174.700 0.030 0.000 1.038 172 T CA 0.953 63.075 62.100 0.036 0.000 1.144 172 T CB -1.141 67.746 68.868 0.030 0.000 0.866 172 T HN 0.407 nan 8.240 nan 0.000 0.434 173 P HA 0.093 nan 4.420 nan 0.000 0.249 173 P C 1.300 178.660 177.300 0.101 0.000 1.229 173 P CA 0.814 63.941 63.100 0.046 0.000 0.788 173 P CB -0.333 31.382 31.700 0.025 0.000 1.072 174 T N -3.054 111.527 114.554 0.044 0.000 3.009 174 T HA 0.037 4.386 4.350 -0.000 0.000 0.258 174 T C 1.946 176.738 174.700 0.152 0.000 1.063 174 T CA 0.172 62.316 62.100 0.073 0.000 1.139 174 T CB -1.076 67.745 68.868 -0.079 0.000 0.890 174 T HN -0.054 nan 8.240 nan 0.000 0.471 175 L N 1.626 122.907 121.223 0.097 0.000 1.991 175 L HA -0.233 4.107 4.340 -0.000 0.000 0.221 175 L C 3.316 180.223 176.870 0.062 0.000 1.079 175 L CA 1.856 56.745 54.840 0.082 0.000 0.778 175 L CB -1.283 40.809 42.059 0.055 0.000 0.893 175 L HN 0.431 nan 8.230 nan 0.000 0.437 176 A N -0.247 122.580 122.820 0.012 0.000 1.942 176 A HA -0.325 3.995 4.320 -0.000 0.000 0.227 176 A C 1.894 179.358 177.584 -0.201 0.000 1.445 176 A CA 2.627 54.589 52.037 -0.125 0.000 0.704 176 A CB -1.504 17.363 19.000 -0.223 0.000 0.841 176 A HN 0.557 nan 8.150 nan 0.000 0.495 177 Y N -0.377 119.919 120.300 -0.007 0.000 2.632 177 Y HA 0.164 4.714 4.550 -0.000 0.000 0.301 177 Y C 1.810 177.742 175.900 0.054 0.000 1.172 177 Y CA 0.444 58.549 58.100 0.009 0.000 1.328 177 Y CB -0.341 38.113 38.460 -0.010 0.000 1.016 177 Y HN 0.244 nan 8.280 nan 0.000 0.529 178 L N -0.549 120.763 121.223 0.148 0.000 2.376 178 L HA -0.128 4.212 4.340 -0.000 0.000 0.219 178 L C 2.187 179.127 176.870 0.116 0.000 1.133 178 L CA 0.562 55.498 54.840 0.161 0.000 0.816 178 L CB -0.309 41.831 42.059 0.135 0.000 0.933 178 L HN 0.278 nan 8.230 nan 0.000 0.449 179 V N -4.215 115.702 119.914 0.005 0.000 3.217 179 V HA -0.000 4.120 4.120 -0.000 0.000 0.264 179 V C 1.628 177.534 176.094 -0.314 0.000 1.135 179 V CA 1.429 63.657 62.300 -0.120 0.000 1.142 179 V CB -0.372 31.372 31.823 -0.132 0.000 0.754 179 V HN 0.385 nan 8.190 nan 0.000 0.484 180 N N -0.372 118.263 118.700 -0.108 0.000 2.460 180 N HA 0.273 5.013 4.740 -0.000 0.000 0.193 180 N C 0.020 175.684 175.510 0.256 0.000 1.080 180 N CA 0.628 53.641 53.050 -0.062 0.000 0.869 180 N CB 1.438 39.978 38.487 0.088 0.000 1.201 180 N HN 0.421 nan 8.380 nan 0.000 0.457 181 V N 1.133 121.282 119.914 0.392 0.000 2.709 181 V HA 0.412 4.532 4.120 -0.000 0.000 0.308 181 V C -0.532 175.823 176.094 0.434 0.000 1.062 181 V CA -0.885 61.678 62.300 0.437 0.000 0.901 181 V CB 2.550 34.602 31.823 0.381 0.000 1.003 181 V HN -0.091 nan 8.190 nan 0.000 0.425 182 K N 3.621 124.213 120.400 0.321 0.000 2.156 182 K HA 0.822 5.142 4.320 -0.000 0.000 0.254 182 K C -0.518 176.232 176.600 0.251 0.000 0.950 182 K CA -0.827 55.592 56.287 0.220 0.000 0.849 182 K CB 2.061 34.583 32.500 0.036 0.000 1.100 182 K HN 0.819 nan 8.250 nan 0.000 0.434 183 R N 0.727 121.347 120.500 0.199 0.000 2.771 183 R HA 0.566 4.906 4.340 -0.000 0.000 0.274 183 R C -1.369 174.950 176.300 0.031 0.000 0.987 183 R CA -1.201 54.950 56.100 0.086 0.000 0.908 183 R CB 1.876 32.317 30.300 0.236 0.000 1.213 183 R HN 0.412 nan 8.270 nan 0.000 0.468 184 K N 1.664 122.020 120.400 -0.073 0.000 2.502 184 K HA 0.431 4.751 4.320 -0.000 0.000 0.257 184 K C -1.936 174.571 176.600 -0.154 0.000 0.938 184 K CA -1.004 55.239 56.287 -0.072 0.000 0.819 184 K CB 2.162 34.647 32.500 -0.025 0.000 1.333 184 K HN 0.502 nan 8.250 nan 0.000 0.434 185 L N 4.457 125.563 121.223 -0.196 0.000 2.316 185 L HA 0.463 4.803 4.340 -0.000 0.000 0.280 185 L C -1.822 174.932 176.870 -0.192 0.000 1.006 185 L CA -0.191 54.563 54.840 -0.143 0.000 0.836 185 L CB 0.560 42.561 42.059 -0.098 0.000 1.221 185 L HN 0.556 nan 8.230 nan 0.000 0.418 186 Y N 3.059 123.411 120.300 0.086 0.000 2.376 186 Y HA 0.537 5.087 4.550 -0.000 0.000 0.325 186 Y C -0.062 175.929 175.900 0.151 0.000 1.199 186 Y CA -0.327 57.877 58.100 0.173 0.000 1.206 186 Y CB 1.082 39.669 38.460 0.212 0.000 1.229 186 Y HN 0.548 nan 8.280 nan 0.000 0.480 187 H N -0.702 118.560 119.070 0.319 0.000 2.492 187 H HA 0.455 5.011 4.556 -0.000 0.000 0.345 187 H C -0.192 175.211 175.328 0.124 0.000 1.136 187 H CA -0.587 55.606 56.048 0.241 0.000 1.202 187 H CB 1.859 31.742 29.762 0.202 0.000 1.524 187 H HN 0.625 nan 8.280 nan 0.000 0.506 188 S N 0.230 115.985 115.700 0.091 0.000 2.744 188 S HA 0.042 4.512 4.470 -0.000 0.000 0.265 188 S C -0.067 174.519 174.600 -0.022 0.000 1.065 188 S CA -0.311 57.920 58.200 0.052 0.000 1.191 188 S CB 0.499 63.725 63.200 0.044 0.000 1.150 188 S HN 0.679 nan 8.310 nan 0.000 0.646 189 T N 2.272 116.763 114.554 -0.104 0.000 2.866 189 T HA 0.374 4.724 4.350 -0.000 0.000 0.293 189 T C 1.437 176.086 174.700 -0.084 0.000 1.005 189 T CA 1.070 63.085 62.100 -0.142 0.000 1.162 189 T CB 0.281 68.985 68.868 -0.273 0.000 0.968 189 T HN 0.592 nan 8.240 nan 0.000 0.530 190 G N 2.258 111.019 108.800 -0.066 0.000 2.225 190 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 190 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 190 G C 0.717 175.612 174.900 -0.008 0.000 0.988 190 G CA 0.317 45.392 45.100 -0.042 0.000 0.625 190 G HN 0.648 nan 8.290 nan 0.000 0.527 191 L N -0.876 120.353 121.223 0.011 0.000 2.425 191 L HA 0.444 4.784 4.340 -0.000 0.000 0.215 191 L C 0.971 177.859 176.870 0.031 0.000 1.065 191 L CA 0.902 55.767 54.840 0.040 0.000 0.842 191 L CB 0.292 42.406 42.059 0.091 0.000 1.033 191 L HN 0.263 nan 8.230 nan 0.000 0.474 192 D N -2.118 118.295 120.400 0.021 0.000 2.768 192 D HA 0.134 4.774 4.640 -0.000 0.000 0.327 192 D C -1.035 175.268 176.300 0.005 0.000 1.302 192 D CA -0.566 53.444 54.000 0.016 0.000 0.897 192 D CB 1.366 42.184 40.800 0.030 0.000 1.420 192 D HN -0.175 nan 8.370 nan 0.000 0.494 193 D N 0.660 121.064 120.400 0.006 0.000 3.032 193 D HA 0.174 4.814 4.640 -0.000 0.000 0.241 193 D C -0.487 175.821 176.300 0.014 0.000 1.196 193 D CA 0.645 54.650 54.000 0.008 0.000 0.927 193 D CB 0.081 40.886 40.800 0.008 0.000 1.129 193 D HN 0.107 nan 8.370 nan 0.000 0.458 194 T N -1.024 113.534 114.554 0.007 0.000 2.886 194 T HA 0.050 4.400 4.350 -0.000 0.000 0.330 194 T C 0.155 174.823 174.700 -0.053 0.000 1.488 194 T CA -0.626 61.480 62.100 0.010 0.000 1.054 194 T CB 1.866 70.750 68.868 0.027 0.000 1.348 194 T HN -0.265 nan 8.240 nan 0.000 0.489 195 D N 1.040 121.382 120.400 -0.096 0.000 2.149 195 D HA 0.199 4.839 4.640 -0.000 0.000 0.201 195 D C 0.119 175.883 176.300 -0.893 0.000 0.972 195 D CA 1.506 55.233 54.000 -0.454 0.000 0.835 195 D CB 0.124 40.703 40.800 -0.368 0.000 0.966 195 D HN 0.441 nan 8.370 nan 0.000 0.476 196 F N -0.977 119.036 119.950 0.104 0.000 2.645 196 F HA 0.468 4.994 4.527 -0.000 0.000 0.310 196 F C -0.424 175.387 175.800 0.019 0.000 1.102 196 F CA -1.049 56.973 58.000 0.036 0.000 0.952 196 F CB 1.518 40.507 39.000 -0.018 0.000 1.326 196 F HN -0.409 nan 8.300 nan 0.000 0.456 197 I N 1.262 121.968 120.570 0.227 0.000 2.433 197 I HA 0.541 4.711 4.170 -0.000 0.000 0.292 197 I C -0.469 175.698 176.117 0.084 0.000 1.001 197 I CA -0.569 60.768 61.300 0.063 0.000 1.119 197 I CB 2.250 40.197 38.000 -0.087 0.000 1.289 197 I HN 0.682 nan 8.210 nan 0.000 0.438 198 T N 2.228 116.762 114.554 -0.034 0.000 2.885 198 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 198 T C -1.093 173.437 174.700 -0.283 0.000 1.019 198 T CA -0.791 61.226 62.100 -0.139 0.000 1.010 198 T CB 1.773 70.651 68.868 0.017 0.000 1.022 198 T HN 0.472 nan 8.240 nan 0.000 0.466 199 Y N 2.387 122.242 120.300 -0.742 0.000 2.354 199 Y HA 0.639 5.189 4.550 -0.000 0.000 0.330 199 Y C -2.301 173.119 175.900 -0.800 0.000 1.011 199 Y CA -1.790 56.024 58.100 -0.477 0.000 1.099 199 Y CB 1.280 39.764 38.460 0.040 0.000 1.179 199 Y HN 0.757 nan 8.280 nan 0.000 0.442 200 F N 3.291 122.885 119.950 -0.594 0.000 2.576 200 F HA 0.561 5.088 4.527 -0.000 0.000 0.313 200 F C -0.636 174.807 175.800 -0.596 0.000 1.078 200 F CA -0.968 56.781 58.000 -0.418 0.000 0.921 200 F CB 2.231 41.135 39.000 -0.160 0.000 1.232 200 F HN 0.354 nan 8.300 nan 0.000 0.459 201 E N 0.906 121.005 120.200 -0.169 0.000 2.199 201 E HA 0.586 4.936 4.350 -0.000 0.000 0.265 201 E C -0.950 175.643 176.600 -0.012 0.000 0.882 201 E CA -0.751 55.562 56.400 -0.146 0.000 0.759 201 E CB 2.636 32.266 29.700 -0.116 0.000 1.148 201 E HN 0.576 nan 8.360 nan 0.000 0.412 202 T N 0.761 115.319 114.554 0.008 0.000 2.843 202 T HA 0.174 4.524 4.350 -0.000 0.000 0.302 202 T C -0.764 174.056 174.700 0.201 0.000 1.232 202 T CA -0.461 61.727 62.100 0.147 0.000 1.009 202 T CB 1.686 70.612 68.868 0.097 0.000 1.254 202 T HN 0.387 nan 8.240 nan 0.000 0.504 203 D N 0.500 121.054 120.400 0.255 0.000 2.417 203 D HA 0.214 4.854 4.640 -0.000 0.000 0.207 203 D C -0.356 176.113 176.300 0.281 0.000 1.075 203 D CA 0.049 54.209 54.000 0.266 0.000 0.851 203 D CB 0.470 41.376 40.800 0.177 0.000 0.976 203 D HN 0.401 nan 8.370 nan 0.000 0.505 204 D N 0.598 121.114 120.400 0.193 0.000 2.464 204 D HA 0.142 4.782 4.640 -0.000 0.000 0.243 204 D C 1.187 177.537 176.300 0.084 0.000 1.104 204 D CA -0.274 53.801 54.000 0.126 0.000 0.883 204 D CB 0.778 41.646 40.800 0.113 0.000 1.050 204 D HN 0.090 nan 8.370 nan 0.000 0.524 205 L N 1.719 122.930 121.223 -0.020 0.000 2.217 205 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 205 L C 2.196 179.070 176.870 0.006 0.000 1.107 205 L CA 0.784 55.577 54.840 -0.078 0.000 0.783 205 L CB -0.139 41.748 42.059 -0.287 0.000 0.919 205 L HN 0.311 nan 8.230 nan 0.000 0.442 206 T N 0.066 114.623 114.554 0.005 0.000 2.746 206 T HA -0.173 4.176 4.350 -0.000 0.000 0.267 206 T C 2.056 176.788 174.700 0.053 0.000 1.039 206 T CA 1.385 63.495 62.100 0.016 0.000 1.142 206 T CB -0.169 68.707 68.868 0.014 0.000 0.866 206 T HN 0.446 nan 8.240 nan 0.000 0.444 207 A N 1.091 123.974 122.820 0.106 0.000 1.858 207 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 207 A C 2.009 179.658 177.584 0.108 0.000 1.190 207 A CA 1.354 53.508 52.037 0.195 0.000 0.617 207 A CB -1.099 18.052 19.000 0.252 0.000 0.827 207 A HN 0.450 nan 8.150 nan 0.000 0.443 208 F N 1.736 121.636 119.950 -0.082 0.000 2.154 208 F HA -0.246 4.281 4.527 -0.000 0.000 0.301 208 F C 2.215 177.847 175.800 -0.281 0.000 1.087 208 F CA 1.949 59.813 58.000 -0.228 0.000 1.274 208 F CB -0.284 38.593 39.000 -0.205 0.000 1.009 208 F HN 0.452 nan 8.300 nan 0.000 0.485 209 N N 0.187 118.820 118.700 -0.113 0.000 2.120 209 N HA -0.233 4.507 4.740 -0.000 0.000 0.188 209 N C 1.556 176.920 175.510 -0.243 0.000 1.024 209 N CA 1.541 54.483 53.050 -0.181 0.000 0.852 209 N CB -0.390 38.051 38.487 -0.076 0.000 1.003 209 N HN 0.319 nan 8.380 nan 0.000 0.424 210 N N 1.250 119.841 118.700 -0.182 0.000 2.244 210 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 210 N C 1.854 177.125 175.510 -0.399 0.000 1.016 210 N CA 0.499 53.450 53.050 -0.164 0.000 0.866 210 N CB -0.377 38.126 38.487 0.026 0.000 0.980 210 N HN 0.320 nan 8.380 nan 0.000 0.430 211 L N 0.978 121.733 121.223 -0.780 0.000 1.976 211 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 211 L C 2.136 178.576 176.870 -0.716 0.000 1.071 211 L CA 1.579 55.739 54.840 -1.133 0.000 0.746 211 L CB -0.768 40.477 42.059 -1.356 0.000 0.890 211 L HN -0.023 nan 8.230 nan 0.000 0.432 212 M N -0.522 118.620 119.600 -0.765 0.000 2.089 212 M HA -0.268 4.212 4.480 -0.000 0.000 0.257 212 M C 2.426 178.614 176.300 -0.186 0.000 1.071 212 M CA 1.993 56.984 55.300 -0.514 0.000 1.096 212 M CB -1.361 30.874 32.600 -0.608 0.000 1.330 212 M HN 0.369 nan 8.290 nan 0.000 0.403 213 L N -1.138 119.970 121.223 -0.192 0.000 2.079 213 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 213 L C 2.544 179.368 176.870 -0.076 0.000 1.081 213 L CA 1.002 55.793 54.840 -0.081 0.000 0.752 213 L CB -0.714 41.296 42.059 -0.082 0.000 0.896 213 L HN 0.267 nan 8.230 nan 0.000 0.433 214 S N -0.159 115.462 115.700 -0.133 0.000 2.359 214 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 214 S C 1.806 176.352 174.600 -0.090 0.000 1.035 214 S CA 1.272 59.410 58.200 -0.104 0.000 1.018 214 S CB -0.201 62.920 63.200 -0.132 0.000 0.876 214 S HN 0.175 nan 8.310 nan 0.000 0.448 215 L N 1.074 122.236 121.223 -0.102 0.000 2.291 215 L HA 0.174 4.514 4.340 -0.000 0.000 0.214 215 L C 2.362 179.231 176.870 -0.002 0.000 1.120 215 L CA 1.013 55.828 54.840 -0.042 0.000 0.799 215 L CB -1.302 40.759 42.059 0.003 0.000 0.925 215 L HN 0.281 nan 8.230 nan 0.000 0.446 216 A N -1.453 121.382 122.820 0.025 0.000 2.014 216 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 216 A C 2.069 179.575 177.584 -0.130 0.000 1.163 216 A CA 1.002 52.992 52.037 -0.078 0.000 0.652 216 A CB -0.280 18.759 19.000 0.064 0.000 0.808 216 A HN 0.508 nan 8.150 nan 0.000 0.449 217 Q N -0.391 119.361 119.800 -0.080 0.000 2.360 217 Q HA 0.181 4.521 4.340 -0.000 0.000 0.202 217 Q C 0.210 176.165 176.000 -0.075 0.000 0.915 217 Q CA 0.189 55.947 55.803 -0.075 0.000 0.943 217 Q CB 0.407 29.113 28.738 -0.053 0.000 1.064 217 Q HN 0.636 nan 8.270 nan 0.000 0.511 218 V N -2.979 116.887 119.914 -0.080 0.000 2.850 218 V HA 0.296 4.416 4.120 -0.000 0.000 0.315 218 V C 1.000 177.048 176.094 -0.077 0.000 1.064 218 V CA -0.913 61.352 62.300 -0.058 0.000 0.979 218 V CB 1.875 33.682 31.823 -0.026 0.000 1.039 218 V HN -0.027 nan 8.190 nan 0.000 0.452 219 K N 0.471 120.851 120.400 -0.033 0.000 2.127 219 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 219 K C 1.923 178.545 176.600 0.037 0.000 1.047 219 K CA 2.361 58.642 56.287 -0.009 0.000 0.927 219 K CB -0.113 32.432 32.500 0.075 0.000 0.716 219 K HN 0.969 nan 8.250 nan 0.000 0.450 220 E N 0.708 120.943 120.200 0.058 0.000 2.130 220 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 220 E C 1.781 178.196 176.600 -0.309 0.000 0.998 220 E CA 1.363 57.775 56.400 0.021 0.000 0.806 220 E CB -0.221 29.427 29.700 -0.087 0.000 0.738 220 E HN 0.450 nan 8.360 nan 0.000 0.459 221 N N 0.390 118.856 118.700 -0.389 0.000 2.223 221 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 221 N C 1.458 176.596 175.510 -0.620 0.000 1.016 221 N CA 0.806 53.483 53.050 -0.621 0.000 0.863 221 N CB 0.028 38.221 38.487 -0.489 0.000 0.983 221 N HN 0.130 nan 8.380 nan 0.000 0.429 222 K N -0.442 119.626 120.400 -0.553 0.000 2.442 222 K HA -0.142 4.178 4.320 -0.000 0.000 0.200 222 K C 0.688 176.790 176.600 -0.829 0.000 1.045 222 K CA 0.997 56.875 56.287 -0.682 0.000 0.937 222 K CB -0.083 31.936 32.500 -0.802 0.000 0.757 222 K HN 0.315 nan 8.250 nan 0.000 0.474 223 F N -0.647 119.075 119.950 -0.381 0.000 2.721 223 F HA 0.099 4.626 4.527 -0.000 0.000 0.301 223 F C 0.689 176.320 175.800 -0.283 0.000 1.096 223 F CA -0.497 57.334 58.000 -0.282 0.000 1.308 223 F CB 0.096 38.970 39.000 -0.211 0.000 1.086 223 F HN -0.059 nan 8.300 nan 0.000 0.587 224 H N 0.966 119.957 119.070 -0.131 0.000 2.848 224 H HA 0.173 4.729 4.556 -0.000 0.000 0.341 224 H C 1.198 176.506 175.328 -0.034 0.000 1.060 224 H CA 0.269 56.249 56.048 -0.113 0.000 1.444 224 H CB 1.728 31.324 29.762 -0.276 0.000 1.446 224 H HN 0.107 nan 8.280 nan 0.000 0.583 225 V N 0.876 120.895 119.914 0.176 0.000 3.604 225 V HA 0.323 4.443 4.120 -0.000 0.000 0.277 225 V C 0.738 176.913 176.094 0.135 0.000 1.399 225 V CA 0.042 62.419 62.300 0.128 0.000 1.034 225 V CB 0.250 32.145 31.823 0.121 0.000 0.824 225 V HN 0.542 nan 8.190 nan 0.000 0.439 226 R N -0.670 119.932 120.500 0.170 0.000 2.564 226 R HA 0.440 4.780 4.340 -0.000 0.000 0.284 226 R C -2.240 174.186 176.300 0.210 0.000 1.031 226 R CA -0.521 55.672 56.100 0.155 0.000 0.904 226 R CB 2.013 32.382 30.300 0.115 0.000 1.199 226 R HN 0.291 nan 8.270 nan 0.000 0.443 227 W N 5.411 126.666 121.300 -0.075 0.000 0.914 227 W HA 0.427 5.087 4.660 0.000 0.000 0.309 227 W C -0.482 175.970 176.519 -0.111 0.000 0.853 227 W CA 0.598 57.839 57.345 -0.174 0.000 1.608 227 W CB 0.667 29.978 29.460 -0.249 0.000 1.509 227 W HN 1.009 nan 8.180 nan 0.000 0.499 228 G N 0.143 108.909 108.800 -0.057 0.000 2.233 228 G HA2 0.196 4.156 3.960 -0.000 0.000 0.162 228 G HA3 0.196 4.156 3.960 -0.000 0.000 0.162 228 G C 0.161 175.032 174.900 -0.048 0.000 1.327 228 G CA -0.018 45.019 45.100 -0.105 0.000 1.187 228 G HN 0.716 nan 8.290 nan 0.000 0.479 229 S N 0.892 116.568 115.700 -0.042 0.000 3.356 229 S HA -0.090 4.380 4.470 -0.000 0.000 0.376 229 S C -2.072 172.510 174.600 -0.030 0.000 0.924 229 S CA 1.257 59.444 58.200 -0.022 0.000 1.316 229 S CB -1.522 61.684 63.200 0.010 0.000 0.922 229 S HN 0.929 nan 8.310 nan 0.000 0.553 230 P HA 0.459 nan 4.420 nan 0.000 0.290 230 P C -0.450 176.777 177.300 -0.121 0.000 1.275 230 P CA -0.477 62.574 63.100 -0.083 0.000 0.841 230 P CB 0.919 32.563 31.700 -0.094 0.000 1.042 231 T N 2.022 116.501 114.554 -0.124 0.000 2.727 231 T HA 0.271 4.621 4.350 -0.000 0.000 0.295 231 T C 0.096 174.701 174.700 -0.158 0.000 0.915 231 T CA 0.260 62.267 62.100 -0.154 0.000 1.066 231 T CB -0.503 68.270 68.868 -0.157 0.000 0.891 231 T HN 0.266 nan 8.240 nan 0.000 0.516 232 T N 5.162 119.593 114.554 -0.206 0.000 2.743 232 T HA 0.488 4.838 4.350 -0.000 0.000 0.292 232 T C -0.538 174.046 174.700 -0.194 0.000 0.972 232 T CA -0.644 61.310 62.100 -0.244 0.000 0.967 232 T CB 0.488 69.091 68.868 -0.441 0.000 0.926 232 T HN 0.353 nan 8.240 nan 0.000 0.459 233 L N 3.529 124.688 121.223 -0.108 0.000 2.372 233 L HA 0.885 5.225 4.340 -0.000 0.000 0.274 233 L C -0.150 176.747 176.870 0.045 0.000 0.988 233 L CA -0.037 54.767 54.840 -0.061 0.000 0.833 233 L CB 1.007 43.002 42.059 -0.107 0.000 1.236 233 L HN 0.692 nan 8.230 nan 0.000 0.410 234 G N 2.012 110.897 108.800 0.142 0.000 3.085 234 G HA2 0.617 4.577 3.960 -0.000 0.000 0.264 234 G HA3 0.617 4.577 3.960 -0.000 0.000 0.264 234 G C -1.283 173.763 174.900 0.243 0.000 1.206 234 G CA -0.386 44.851 45.100 0.229 0.000 0.809 234 G HN 0.559 nan 8.290 nan 0.000 0.592 235 T N 0.063 114.762 114.554 0.241 0.000 2.893 235 T HA 0.578 4.928 4.350 -0.000 0.000 0.293 235 T C -0.750 173.991 174.700 0.069 0.000 1.027 235 T CA -0.294 61.883 62.100 0.128 0.000 0.988 235 T CB 1.140 70.109 68.868 0.168 0.000 1.043 235 T HN 0.321 nan 8.240 nan 0.000 0.461 236 I N 5.313 125.767 120.570 -0.193 0.000 2.331 236 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 236 I C 0.215 175.955 176.117 -0.629 0.000 0.998 236 I CA -0.432 60.763 61.300 -0.175 0.000 1.267 236 I CB 0.469 38.421 38.000 -0.081 0.000 1.386 236 I HN 0.597 nan 8.210 nan 0.000 0.476 237 H N 2.654 121.677 119.070 -0.078 0.000 2.933 237 H HA 0.268 4.824 4.556 -0.000 0.000 0.310 237 H C -0.571 174.662 175.328 -0.158 0.000 1.351 237 H CA -0.875 55.111 56.048 -0.103 0.000 1.137 237 H CB 1.535 31.242 29.762 -0.092 0.000 1.853 237 H HN 0.527 nan 8.280 nan 0.000 0.539 238 S N 0.528 116.239 115.700 0.019 0.000 2.584 238 S HA 0.082 4.552 4.470 -0.000 0.000 0.270 238 S C -1.903 172.636 174.600 -0.103 0.000 1.346 238 S CA -0.776 57.387 58.200 -0.060 0.000 1.018 238 S CB 1.496 64.675 63.200 -0.035 0.000 0.899 238 S HN 0.312 nan 8.310 nan 0.000 0.542 239 P HA -0.150 nan 4.420 nan 0.000 0.214 239 P C 1.437 178.670 177.300 -0.112 0.000 1.163 239 P CA 1.773 64.789 63.100 -0.141 0.000 0.883 239 P CB -0.136 31.524 31.700 -0.067 0.000 0.788 240 E N -0.473 119.689 120.200 -0.063 0.000 2.097 240 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 240 E C 1.506 178.059 176.600 -0.077 0.000 1.000 240 E CA 1.485 57.854 56.400 -0.053 0.000 0.804 240 E CB -1.118 28.566 29.700 -0.028 0.000 0.740 240 E HN 0.207 nan 8.360 nan 0.000 0.454 241 D N 0.730 121.081 120.400 -0.082 0.000 2.144 241 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 241 D C 2.133 178.328 176.300 -0.175 0.000 0.984 241 D CA 1.060 54.993 54.000 -0.113 0.000 0.834 241 D CB -0.162 40.584 40.800 -0.089 0.000 0.955 241 D HN 0.107 nan 8.370 nan 0.000 0.465 242 V N 1.354 121.159 119.914 -0.181 0.000 2.343 242 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 242 V C 2.328 178.282 176.094 -0.233 0.000 1.051 242 V CA 0.983 63.151 62.300 -0.219 0.000 1.036 242 V CB -0.289 31.389 31.823 -0.242 0.000 0.654 242 V HN 0.199 nan 8.190 nan 0.000 0.451 243 I N -0.144 120.293 120.570 -0.221 0.000 2.353 243 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 243 I C 2.372 178.447 176.117 -0.070 0.000 1.119 243 I CA 1.413 62.602 61.300 -0.185 0.000 1.417 243 I CB -1.258 36.662 38.000 -0.134 0.000 1.078 243 I HN 0.351 nan 8.210 nan 0.000 0.421 244 K N 1.104 121.465 120.400 -0.065 0.000 2.057 244 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 244 K C 2.215 178.797 176.600 -0.029 0.000 1.049 244 K CA 1.570 57.837 56.287 -0.033 0.000 0.931 244 K CB -0.146 32.325 32.500 -0.049 0.000 0.714 244 K HN 0.289 nan 8.250 nan 0.000 0.440 245 A N 1.131 123.906 122.820 -0.076 0.000 1.972 245 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 245 A C 1.902 179.485 177.584 -0.002 0.000 1.169 245 A CA 1.116 53.112 52.037 -0.069 0.000 0.635 245 A CB -0.426 18.483 19.000 -0.150 0.000 0.810 245 A HN 0.194 nan 8.150 nan 0.000 0.446 246 L N -0.938 120.289 121.223 0.007 0.000 2.610 246 L HA -0.014 4.326 4.340 -0.000 0.000 0.232 246 L C 2.662 179.717 176.870 0.308 0.000 1.149 246 L CA 0.372 55.265 54.840 0.089 0.000 0.872 246 L CB -0.313 41.704 42.059 -0.069 0.000 0.992 246 L HN 0.478 nan 8.230 nan 0.000 0.447 247 A N 0.168 123.124 122.820 0.227 0.000 1.855 247 A HA -0.070 4.250 4.320 -0.000 0.000 0.213 247 A C 0.852 178.494 177.584 0.097 0.000 1.195 247 A CA 0.890 53.058 52.037 0.218 0.000 0.610 247 A CB -0.219 18.838 19.000 0.094 0.000 0.837 247 A HN 0.416 nan 8.150 nan 0.000 0.444 248 D N 0.000 120.437 120.400 0.062 0.000 6.856 248 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 248 D CA 0.000 54.010 54.000 0.016 0.000 0.868 248 D CB 0.000 40.803 40.800 0.005 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683