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 3d5b_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDLALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.319 177.300 0.031 0.000 1.155 2 P CA 0.000 63.118 63.100 0.030 0.000 0.800 2 P CB 0.000 31.724 31.700 0.040 0.000 0.726 3 L N 2.774 124.009 121.223 0.020 0.000 2.382 3 L HA 0.406 4.746 4.340 0.000 0.000 0.259 3 L C -0.084 176.760 176.870 -0.044 0.000 1.291 3 L CA 0.524 55.368 54.840 0.007 0.000 1.176 3 L CB -0.494 41.572 42.059 0.013 0.000 1.373 3 L HN 0.240 nan 8.230 nan 0.000 0.426 4 D N 2.343 122.712 120.400 -0.051 0.000 2.633 4 D HA 0.454 5.094 4.640 0.000 0.000 0.198 4 D C -0.945 175.310 176.300 -0.074 0.000 1.273 4 D CA -0.423 53.523 54.000 -0.091 0.000 0.830 4 D CB 0.417 41.175 40.800 -0.070 0.000 1.771 4 D HN 0.161 nan 8.370 nan 0.000 0.547 5 L N 0.210 121.361 121.223 -0.119 0.000 2.933 5 L HA 0.675 5.015 4.340 0.000 0.000 0.271 5 L C 0.969 177.774 176.870 -0.109 0.000 1.071 5 L CA -0.590 54.203 54.840 -0.078 0.000 0.938 5 L CB 1.484 43.535 42.059 -0.015 0.000 1.534 5 L HN 0.529 nan 8.230 nan 0.000 0.396 6 A N 0.163 122.950 122.820 -0.056 0.000 1.826 6 A HA -0.012 4.308 4.320 0.000 0.000 0.214 6 A C 1.719 179.272 177.584 -0.051 0.000 1.212 6 A CA 1.364 53.373 52.037 -0.048 0.000 0.605 6 A CB -0.689 18.302 19.000 -0.015 0.000 0.861 6 A HN 0.618 nan 8.150 nan 0.000 0.447 7 L N 0.042 121.274 121.223 0.015 0.000 2.197 7 L HA -0.281 4.059 4.340 0.000 0.000 0.215 7 L C 2.591 179.333 176.870 -0.214 0.000 1.095 7 L CA 1.949 56.844 54.840 0.092 0.000 0.764 7 L CB -0.496 41.781 42.059 0.364 0.000 0.897 7 L HN 0.594 nan 8.230 nan 0.000 0.436 8 K N 0.977 121.073 120.400 -0.507 0.000 1.969 8 K HA -0.237 4.083 4.320 0.000 0.000 0.223 8 K C 2.074 178.476 176.600 -0.330 0.000 1.048 8 K CA 1.857 57.629 56.287 -0.858 0.000 0.983 8 K CB -0.197 31.891 32.500 -0.687 0.000 0.738 8 K HN 0.186 nan 8.250 nan 0.000 0.446 9 R N 0.601 120.916 120.500 -0.307 0.000 2.285 9 R HA -0.046 4.294 4.340 0.000 0.000 0.213 9 R C 2.316 178.638 176.300 0.037 0.000 1.068 9 R CA 0.961 56.956 56.100 -0.176 0.000 1.004 9 R CB -0.030 30.138 30.300 -0.220 0.000 0.873 9 R HN 0.325 nan 8.270 nan 0.000 0.467 10 K N -0.099 120.324 120.400 0.037 0.000 2.026 10 K HA -0.202 4.118 4.320 0.000 0.000 0.208 10 K C 1.819 178.519 176.600 0.167 0.000 1.048 10 K CA 1.507 57.851 56.287 0.095 0.000 0.929 10 K CB -0.206 32.361 32.500 0.112 0.000 0.713 10 K HN 0.186 nan 8.250 nan 0.000 0.439 11 Y N 0.498 120.864 120.300 0.110 0.000 2.242 11 Y HA -0.251 4.299 4.550 0.000 0.000 0.291 11 Y C 1.662 177.598 175.900 0.061 0.000 1.137 11 Y CA 1.285 59.456 58.100 0.119 0.000 1.181 11 Y CB -0.118 38.442 38.460 0.168 0.000 0.989 11 Y HN -0.000 nan 8.280 nan 0.000 0.527 12 Y N 1.166 121.453 120.300 -0.022 0.000 2.113 12 Y HA -0.166 4.384 4.550 0.000 0.000 0.269 12 Y C 1.516 177.335 175.900 -0.134 0.000 1.098 12 Y CA 1.719 59.761 58.100 -0.096 0.000 1.083 12 Y CB -0.959 37.471 38.460 -0.049 0.000 0.997 12 Y HN 0.230 nan 8.280 nan 0.000 0.476 13 E N 0.727 120.992 120.200 0.109 0.000 2.201 13 E HA 0.217 4.567 4.350 0.000 0.000 0.272 13 E C 0.077 176.682 176.600 0.009 0.000 1.228 13 E CA 0.147 56.564 56.400 0.028 0.000 1.305 13 E CB 0.510 30.223 29.700 0.022 0.000 1.381 13 E HN 0.648 nan 8.360 nan 0.000 0.475 14 E N 0.474 120.664 120.200 -0.015 0.000 1.966 14 E HA -0.126 4.224 4.350 0.000 0.000 0.264 14 E C 0.938 177.525 176.600 -0.021 0.000 1.066 14 E CA 0.457 56.855 56.400 -0.002 0.000 1.866 14 E CB -0.314 29.403 29.700 0.028 0.000 3.448 14 E HN 0.186 nan 8.360 nan 0.000 1.014 15 V N 2.161 122.052 119.914 -0.038 0.000 2.323 15 V HA -0.141 3.979 4.120 0.000 0.000 0.244 15 V C 2.484 178.474 176.094 -0.174 0.000 1.041 15 V CA 2.292 64.559 62.300 -0.056 0.000 1.025 15 V CB -0.681 31.148 31.823 0.010 0.000 0.656 15 V HN 0.207 nan 8.190 nan 0.000 0.451 16 R N 1.257 121.531 120.500 -0.377 0.000 2.115 16 R HA -0.164 4.176 4.340 0.000 0.000 0.239 16 R C 0.040 176.241 176.300 -0.164 0.000 1.133 16 R CA 2.601 58.461 56.100 -0.400 0.000 0.935 16 R CB -1.679 28.341 30.300 -0.465 0.000 0.853 16 R HN 0.480 nan 8.270 nan 0.000 0.433 17 P HA -0.126 nan 4.420 nan 0.000 0.216 17 P C 0.600 177.897 177.300 -0.005 0.000 1.153 17 P CA 1.430 64.505 63.100 -0.042 0.000 0.848 17 P CB 0.006 31.686 31.700 -0.033 0.000 0.787 18 E N -0.121 120.078 120.200 -0.002 0.000 2.153 18 E HA -0.093 4.257 4.350 0.000 0.000 0.194 18 E C 2.091 178.732 176.600 0.069 0.000 0.988 18 E CA 0.798 57.217 56.400 0.032 0.000 0.811 18 E CB -1.031 28.692 29.700 0.038 0.000 0.746 18 E HN 0.254 nan 8.360 nan 0.000 0.466 19 L N 0.098 121.360 121.223 0.066 0.000 2.376 19 L HA -0.059 4.281 4.340 0.000 0.000 0.219 19 L C 1.439 178.434 176.870 0.209 0.000 1.133 19 L CA 0.232 55.157 54.840 0.143 0.000 0.816 19 L CB -0.166 41.956 42.059 0.106 0.000 0.933 19 L HN 0.192 nan 8.230 nan 0.000 0.449 20 I N -0.532 120.120 120.570 0.135 0.000 3.251 20 I HA -0.093 4.077 4.170 0.000 0.000 0.277 20 I C 2.394 178.555 176.117 0.072 0.000 1.268 20 I CA 0.905 62.283 61.300 0.130 0.000 1.449 20 I CB -0.750 37.296 38.000 0.077 0.000 1.083 20 I HN 0.327 nan 8.210 nan 0.000 0.464 21 R N 1.376 121.915 120.500 0.065 0.000 2.072 21 R HA 0.082 4.422 4.340 0.000 0.000 0.214 21 R C 2.325 178.637 176.300 0.021 0.000 1.168 21 R CA 0.302 56.421 56.100 0.031 0.000 1.020 21 R CB 0.089 30.403 30.300 0.025 0.000 0.914 21 R HN 0.077 nan 8.270 nan 0.000 0.449 22 R N -0.943 119.599 120.500 0.071 0.000 2.193 22 R HA -0.089 4.251 4.340 0.000 0.000 0.229 22 R C 1.073 177.316 176.300 -0.095 0.000 1.110 22 R CA 1.364 57.489 56.100 0.041 0.000 0.988 22 R CB 0.055 30.465 30.300 0.184 0.000 0.871 22 R HN 0.258 nan 8.270 nan 0.000 0.458 23 F N -1.681 118.209 119.950 -0.101 0.000 2.334 23 F HA 0.306 4.833 4.527 0.000 0.000 0.269 23 F C 0.807 176.449 175.800 -0.263 0.000 0.879 23 F CA 0.662 58.542 58.000 -0.199 0.000 1.102 23 F CB 0.477 39.308 39.000 -0.282 0.000 1.032 23 F HN 0.100 nan 8.300 nan 0.000 0.782 24 G N 0.567 109.333 108.800 -0.057 0.000 2.767 24 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 24 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 24 G C -1.357 173.382 174.900 -0.268 0.000 1.213 24 G CA -0.695 44.355 45.100 -0.082 0.000 0.803 24 G HN 0.165 nan 8.290 nan 0.000 0.603 25 Y N -0.279 120.049 120.300 0.046 0.000 3.068 25 Y HA 0.722 5.272 4.550 0.000 0.000 0.302 25 Y C 1.380 177.296 175.900 0.027 0.000 1.610 25 Y CA -0.034 58.089 58.100 0.037 0.000 1.078 25 Y CB 1.159 39.632 38.460 0.022 0.000 1.418 25 Y HN 0.664 nan 8.280 nan 0.000 0.525 26 Q N 0.175 120.130 119.800 0.257 0.000 2.589 26 Q HA 0.155 4.495 4.340 0.000 0.000 0.216 26 Q C -0.503 175.561 176.000 0.106 0.000 0.774 26 Q CA 0.069 55.956 55.803 0.139 0.000 0.909 26 Q CB 0.574 29.385 28.738 0.121 0.000 1.283 26 Q HN 0.706 nan 8.270 nan 0.000 0.597 27 N N 0.195 118.958 118.700 0.106 0.000 2.405 27 N HA 0.156 4.896 4.740 0.000 0.000 0.299 27 N C 0.958 176.446 175.510 -0.036 0.000 1.075 27 N CA -0.113 52.980 53.050 0.072 0.000 0.884 27 N CB 2.037 40.612 38.487 0.147 0.000 1.194 27 N HN 0.015 nan 8.380 nan 0.000 0.491 28 V N 2.492 122.319 119.914 -0.146 0.000 2.469 28 V HA -0.192 3.928 4.120 0.000 0.000 0.251 28 V C 0.925 176.768 176.094 -0.417 0.000 1.064 28 V CA 1.418 63.498 62.300 -0.367 0.000 1.066 28 V CB -0.659 30.809 31.823 -0.592 0.000 0.667 28 V HN 0.733 nan 8.190 nan 0.000 0.461 29 W N 0.180 121.440 121.300 -0.066 0.000 3.434 29 W HA 0.214 4.874 4.660 0.000 0.000 0.297 29 W C 1.909 178.361 176.519 -0.112 0.000 1.295 29 W CA -0.092 57.213 57.345 -0.067 0.000 1.731 29 W CB -0.354 29.084 29.460 -0.035 0.000 1.070 29 W HN 0.282 nan 8.180 nan 0.000 0.726 30 E N -0.280 119.875 120.200 -0.075 0.000 2.290 30 E HA -0.010 4.340 4.350 0.000 0.000 0.199 30 E C 0.754 176.984 176.600 -0.616 0.000 0.912 30 E CA -0.052 56.201 56.400 -0.245 0.000 0.924 30 E CB 0.195 29.777 29.700 -0.197 0.000 0.901 30 E HN -0.113 nan 8.360 nan 0.000 0.487 31 V N 3.744 123.224 119.914 -0.722 0.000 2.557 31 V HA 0.023 4.143 4.120 0.000 0.000 0.301 31 V C -2.436 173.513 176.094 -0.242 0.000 1.026 31 V CA -1.516 60.382 62.300 -0.670 0.000 1.137 31 V CB 0.592 32.188 31.823 -0.378 0.000 0.917 31 V HN -0.029 nan 8.190 nan 0.000 0.484 32 P HA 0.097 nan 4.420 nan 0.000 0.257 32 P C -1.185 176.205 177.300 0.149 0.000 1.189 32 P CA 0.451 63.556 63.100 0.008 0.000 0.780 32 P CB 0.062 31.779 31.700 0.028 0.000 0.772 33 R N 3.515 124.053 120.500 0.063 0.000 2.294 33 R HA 0.390 4.730 4.340 0.000 0.000 0.319 33 R C -0.193 176.011 176.300 -0.161 0.000 0.984 33 R CA -0.870 55.196 56.100 -0.057 0.000 0.861 33 R CB 0.585 30.867 30.300 -0.030 0.000 1.104 33 R HN 0.390 nan 8.270 nan 0.000 0.451 34 L N 4.343 125.369 121.223 -0.329 0.000 2.477 34 L HA 0.042 4.382 4.340 0.000 0.000 0.272 34 L C 0.249 176.943 176.870 -0.292 0.000 1.157 34 L CA 0.867 55.536 54.840 -0.286 0.000 0.889 34 L CB 0.484 42.322 42.059 -0.369 0.000 1.158 34 L HN 0.903 nan 8.230 nan 0.000 0.473 35 E N 3.199 123.272 120.200 -0.211 0.000 2.661 35 E HA 0.145 4.495 4.350 0.000 0.000 0.202 35 E C -0.088 176.422 176.600 -0.149 0.000 0.911 35 E CA -0.196 56.111 56.400 -0.157 0.000 1.581 35 E CB 0.256 29.915 29.700 -0.068 0.000 1.667 35 E HN 0.360 nan 8.360 nan 0.000 0.911 36 K N 1.160 121.483 120.400 -0.127 0.000 2.345 36 K HA 0.651 4.971 4.320 0.000 0.000 0.255 36 K C -1.597 174.941 176.600 -0.104 0.000 0.934 36 K CA -0.959 55.267 56.287 -0.103 0.000 0.801 36 K CB 2.030 34.491 32.500 -0.065 0.000 1.137 36 K HN -0.005 nan 8.250 nan 0.000 0.424 37 V N 4.402 124.248 119.914 -0.114 0.000 2.623 37 V HA 0.428 4.548 4.120 0.000 0.000 0.304 37 V C -0.847 175.168 176.094 -0.131 0.000 1.054 37 V CA -0.831 61.405 62.300 -0.106 0.000 0.882 37 V CB 1.918 33.669 31.823 -0.121 0.000 1.002 37 V HN 0.580 nan 8.190 nan 0.000 0.424 38 V N 5.266 125.117 119.914 -0.105 0.000 3.074 38 V HA 0.660 4.780 4.120 0.000 0.000 0.314 38 V C -0.393 175.631 176.094 -0.116 0.000 1.117 38 V CA -0.686 61.546 62.300 -0.113 0.000 1.014 38 V CB 2.398 34.177 31.823 -0.073 0.000 1.057 38 V HN 0.707 nan 8.190 nan 0.000 0.438 39 I N 1.455 121.952 120.570 -0.121 0.000 3.108 39 I HA 0.586 4.756 4.170 0.000 0.000 0.312 39 I C -0.503 175.577 176.117 -0.062 0.000 1.095 39 I CA -0.615 60.629 61.300 -0.093 0.000 1.000 39 I CB 2.378 40.292 38.000 -0.143 0.000 1.229 39 I HN 0.750 nan 8.210 nan 0.000 0.454 40 N N 1.622 120.299 118.700 -0.038 0.000 2.859 40 N HA 0.346 5.086 4.740 0.000 0.000 0.250 40 N C -2.117 173.379 175.510 -0.022 0.000 1.341 40 N CA -0.542 52.488 53.050 -0.033 0.000 0.881 40 N CB 2.412 40.880 38.487 -0.031 0.000 1.516 40 N HN 0.603 nan 8.380 nan 0.000 0.503 41 Q N 0.801 120.586 119.800 -0.025 0.000 2.374 41 Q HA 0.271 4.611 4.340 0.000 0.000 0.250 41 Q C -0.536 175.449 176.000 -0.025 0.000 0.918 41 Q CA -0.738 55.052 55.803 -0.021 0.000 0.778 41 Q CB 1.976 30.701 28.738 -0.022 0.000 1.328 41 Q HN 0.689 nan 8.270 nan 0.000 0.445 42 G N 2.794 111.578 108.800 -0.027 0.000 2.526 42 G HA2 0.200 4.160 3.960 0.000 0.000 0.293 42 G HA3 0.200 4.160 3.960 0.000 0.000 0.293 42 G C -0.249 174.631 174.900 -0.034 0.000 0.882 42 G CA -0.083 44.997 45.100 -0.033 0.000 1.656 42 G HN 0.334 nan 8.290 nan 0.000 0.474 43 L N 3.620 124.826 121.223 -0.028 0.000 2.598 43 L HA 0.324 4.664 4.340 0.000 0.000 0.241 43 L C 1.672 178.529 176.870 -0.021 0.000 1.244 43 L CA -0.296 54.529 54.840 -0.024 0.000 1.198 43 L CB 0.868 42.915 42.059 -0.021 0.000 1.448 43 L HN 0.463 nan 8.230 nan 0.000 0.406 44 G N -0.220 108.563 108.800 -0.028 0.000 2.572 44 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 44 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 44 G C 1.219 176.113 174.900 -0.009 0.000 1.133 44 G CA 0.159 45.247 45.100 -0.019 0.000 0.791 44 G HN 0.571 nan 8.290 nan 0.000 0.538 45 E N 0.834 121.025 120.200 -0.016 0.000 2.076 45 E HA 0.095 4.445 4.350 0.000 0.000 0.190 45 E C 2.373 178.969 176.600 -0.005 0.000 0.979 45 E CA 0.726 57.120 56.400 -0.010 0.000 0.807 45 E CB -0.096 29.595 29.700 -0.015 0.000 0.761 45 E HN 0.314 nan 8.360 nan 0.000 0.454 46 A N 1.619 124.434 122.820 -0.009 0.000 2.265 46 A HA -0.032 4.288 4.320 0.000 0.000 0.213 46 A C 1.758 179.339 177.584 -0.005 0.000 1.255 46 A CA 0.200 52.232 52.037 -0.008 0.000 0.862 46 A CB -0.282 18.710 19.000 -0.013 0.000 0.852 46 A HN -0.039 nan 8.150 nan 0.000 0.484 47 K N 0.838 121.238 120.400 0.000 0.000 1.980 47 K HA -0.111 4.209 4.320 0.000 0.000 0.208 47 K C 1.468 178.071 176.600 0.005 0.000 1.043 47 K CA 1.783 58.072 56.287 0.005 0.000 0.938 47 K CB -0.298 32.210 32.500 0.013 0.000 0.724 47 K HN 0.598 nan 8.250 nan 0.000 0.438 48 E N 0.498 120.702 120.200 0.008 0.000 2.118 48 E HA -0.143 4.207 4.350 0.000 0.000 0.195 48 E C -0.265 176.337 176.600 0.002 0.000 0.992 48 E CA 1.003 57.407 56.400 0.007 0.000 0.804 48 E CB 0.034 29.740 29.700 0.009 0.000 0.741 48 E HN 0.313 nan 8.360 nan 0.000 0.458 49 D N -0.584 119.816 120.400 0.000 0.000 2.473 49 D HA 0.212 4.852 4.640 0.000 0.000 0.226 49 D C 0.084 176.381 176.300 -0.005 0.000 1.089 49 D CA -0.066 53.932 54.000 -0.003 0.000 0.883 49 D CB 1.423 42.221 40.800 -0.004 0.000 1.029 49 D HN 0.042 nan 8.370 nan 0.000 0.517 50 A N 2.817 125.634 122.820 -0.005 0.000 2.067 50 A HA -0.161 4.159 4.320 0.000 0.000 0.219 50 A C 2.033 179.611 177.584 -0.009 0.000 1.158 50 A CA 0.949 52.982 52.037 -0.007 0.000 0.661 50 A CB -0.023 18.973 19.000 -0.006 0.000 0.801 50 A HN 0.350 nan 8.150 nan 0.000 0.452 51 R N -0.287 120.208 120.500 -0.008 0.000 2.061 51 R HA -0.053 4.287 4.340 0.000 0.000 0.230 51 R C 1.728 178.021 176.300 -0.012 0.000 1.140 51 R CA 1.494 57.588 56.100 -0.010 0.000 0.940 51 R CB -0.434 29.861 30.300 -0.009 0.000 0.839 51 R HN 0.402 nan 8.270 nan 0.000 0.429 52 I N 1.448 122.010 120.570 -0.012 0.000 2.530 52 I HA -0.204 3.966 4.170 0.000 0.000 0.257 52 I C 2.248 178.355 176.117 -0.016 0.000 1.179 52 I CA 0.865 62.157 61.300 -0.014 0.000 1.440 52 I CB -1.010 36.982 38.000 -0.013 0.000 1.087 52 I HN 0.197 nan 8.210 nan 0.000 0.440 53 L N 1.299 122.513 121.223 -0.015 0.000 2.027 53 L HA -0.134 4.206 4.340 0.000 0.000 0.206 53 L C 2.372 179.230 176.870 -0.020 0.000 1.074 53 L CA 1.834 56.664 54.840 -0.017 0.000 0.745 53 L CB -0.766 41.285 42.059 -0.014 0.000 0.898 53 L HN 0.187 nan 8.230 nan 0.000 0.433 54 E N -0.497 119.693 120.200 -0.018 0.000 2.110 54 E HA -0.276 4.074 4.350 0.000 0.000 0.193 54 E C 2.069 178.655 176.600 -0.023 0.000 0.988 54 E CA 1.124 57.512 56.400 -0.020 0.000 0.804 54 E CB -0.080 29.610 29.700 -0.017 0.000 0.745 54 E HN 0.298 nan 8.360 nan 0.000 0.458 55 K N 1.527 121.914 120.400 -0.021 0.000 2.020 55 K HA -0.186 4.134 4.320 0.000 0.000 0.212 55 K C 1.917 178.500 176.600 -0.029 0.000 1.050 55 K CA 1.798 58.071 56.287 -0.024 0.000 0.929 55 K CB -0.619 31.867 32.500 -0.023 0.000 0.714 55 K HN 0.088 nan 8.250 nan 0.000 0.443 56 A N 0.397 123.200 122.820 -0.029 0.000 1.908 56 A HA -0.093 4.227 4.320 0.000 0.000 0.218 56 A C 2.394 179.953 177.584 -0.042 0.000 1.181 56 A CA 2.378 54.395 52.037 -0.033 0.000 0.627 56 A CB -1.175 17.808 19.000 -0.029 0.000 0.818 56 A HN 0.482 nan 8.150 nan 0.000 0.445 57 A N 0.310 123.107 122.820 -0.038 0.000 1.877 57 A HA -0.228 4.092 4.320 0.000 0.000 0.216 57 A C 2.252 179.809 177.584 -0.046 0.000 1.186 57 A CA 1.897 53.908 52.037 -0.043 0.000 0.620 57 A CB -0.752 18.226 19.000 -0.035 0.000 0.822 57 A HN 0.803 nan 8.150 nan 0.000 0.443 58 Q N -0.414 119.363 119.800 -0.038 0.000 2.079 58 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 58 Q C 1.684 177.659 176.000 -0.043 0.000 0.974 58 Q CA 1.552 57.334 55.803 -0.036 0.000 0.840 58 Q CB -0.538 28.184 28.738 -0.027 0.000 0.898 58 Q HN 0.734 nan 8.270 nan 0.000 0.430 59 E N 1.332 121.504 120.200 -0.046 0.000 2.049 59 E HA -0.198 4.152 4.350 0.000 0.000 0.198 59 E C 2.186 178.733 176.600 -0.089 0.000 1.007 59 E CA 1.339 57.706 56.400 -0.056 0.000 0.809 59 E CB -0.321 29.349 29.700 -0.050 0.000 0.749 59 E HN 0.334 nan 8.360 nan 0.000 0.450 60 L N 1.251 122.414 121.223 -0.099 0.000 2.043 60 L HA -0.235 4.105 4.340 0.000 0.000 0.212 60 L C 2.345 179.143 176.870 -0.120 0.000 1.075 60 L CA 2.213 56.972 54.840 -0.135 0.000 0.752 60 L CB -1.079 40.914 42.059 -0.110 0.000 0.891 60 L HN 0.106 nan 8.230 nan 0.000 0.432 61 A N 0.070 122.842 122.820 -0.081 0.000 1.927 61 A HA -0.265 4.055 4.320 0.000 0.000 0.220 61 A C 2.189 179.743 177.584 -0.050 0.000 1.185 61 A CA 2.203 54.204 52.037 -0.060 0.000 0.639 61 A CB -0.700 18.275 19.000 -0.042 0.000 0.820 61 A HN 0.496 nan 8.150 nan 0.000 0.451 62 L N -0.085 121.107 121.223 -0.052 0.000 1.988 62 L HA -0.131 4.209 4.340 0.000 0.000 0.207 62 L C 2.563 179.411 176.870 -0.035 0.000 1.071 62 L CA 1.990 56.811 54.840 -0.032 0.000 0.744 62 L CB -0.757 41.287 42.059 -0.025 0.000 0.893 62 L HN 0.662 nan 8.230 nan 0.000 0.433 63 I N -4.109 116.388 120.570 -0.121 0.000 2.567 63 I HA -0.218 3.952 4.170 0.000 0.000 0.257 63 I C 2.253 178.371 176.117 0.001 0.000 1.184 63 I CA 1.929 63.099 61.300 -0.216 0.000 1.451 63 I CB -0.624 36.860 38.000 -0.860 0.000 1.089 63 I HN 0.265 nan 8.210 nan 0.000 0.441 64 T N 0.207 114.752 114.554 -0.014 0.000 3.040 64 T HA 0.281 4.631 4.350 0.000 0.000 0.252 64 T C 1.435 176.170 174.700 0.060 0.000 1.064 64 T CA 0.885 63.004 62.100 0.031 0.000 1.110 64 T CB -0.386 68.395 68.868 -0.146 0.000 0.921 64 T HN 0.774 nan 8.240 nan 0.000 0.480 65 G N 1.544 110.363 108.800 0.032 0.000 2.198 65 G HA2 -0.214 3.746 3.960 0.000 0.000 0.257 65 G HA3 -0.214 3.746 3.960 0.000 0.000 0.257 65 G C -0.128 174.779 174.900 0.011 0.000 1.042 65 G CA 0.891 46.012 45.100 0.036 0.000 0.791 65 G HN 0.696 nan 8.290 nan 0.000 0.502 66 Q N -1.246 118.544 119.800 -0.018 0.000 3.249 66 Q HA 0.632 4.972 4.340 0.000 0.000 0.356 66 Q C -0.709 175.270 176.000 -0.034 0.000 0.851 66 Q CA -0.918 54.869 55.803 -0.028 0.000 0.846 66 Q CB 0.971 29.679 28.738 -0.049 0.000 1.530 66 Q HN 0.252 nan 8.270 nan 0.000 0.443 67 K N 2.353 122.729 120.400 -0.040 0.000 2.394 67 K HA 0.455 4.776 4.320 0.000 0.000 0.260 67 K C -2.461 174.110 176.600 -0.047 0.000 0.967 67 K CA -1.728 54.536 56.287 -0.037 0.000 0.855 67 K CB 1.673 34.156 32.500 -0.028 0.000 1.101 67 K HN 0.372 nan 8.250 nan 0.000 0.433 68 P HA 0.042 nan 4.420 nan 0.000 0.269 68 P C -0.937 176.336 177.300 -0.044 0.000 1.215 68 P CA -0.187 62.882 63.100 -0.053 0.000 0.780 68 P CB 1.036 32.707 31.700 -0.048 0.000 0.898 69 A N 1.502 124.294 122.820 -0.046 0.000 2.486 69 A HA 0.755 5.075 4.320 0.000 0.000 0.289 69 A C -0.656 176.907 177.584 -0.035 0.000 1.176 69 A CA -0.552 51.462 52.037 -0.038 0.000 0.757 69 A CB 1.648 20.624 19.000 -0.040 0.000 1.337 69 A HN 0.423 nan 8.150 nan 0.000 0.423 70 V N -2.250 117.647 119.914 -0.029 0.000 2.656 70 V HA 0.882 5.002 4.120 0.000 0.000 0.307 70 V C -0.486 175.594 176.094 -0.024 0.000 1.051 70 V CA 0.131 62.416 62.300 -0.026 0.000 0.893 70 V CB 1.369 33.179 31.823 -0.021 0.000 0.999 70 V HN 1.364 nan 8.190 nan 0.000 0.426 71 T N 4.569 119.109 114.554 -0.023 0.000 3.160 71 T HA 0.467 4.817 4.350 0.000 0.000 0.344 71 T C 0.073 174.763 174.700 -0.017 0.000 0.981 71 T CA -0.565 61.523 62.100 -0.020 0.000 1.170 71 T CB 0.288 69.142 68.868 -0.023 0.000 1.016 71 T HN 0.940 nan 8.240 nan 0.000 0.492 72 R N 1.785 122.277 120.500 -0.014 0.000 2.783 72 R HA 0.733 5.073 4.340 0.000 0.000 0.276 72 R C 1.102 177.397 176.300 -0.009 0.000 1.223 72 R CA -0.382 55.712 56.100 -0.010 0.000 1.173 72 R CB 0.256 30.551 30.300 -0.007 0.000 1.157 72 R HN 0.644 nan 8.270 nan 0.000 0.600 73 A N 0.375 123.192 122.820 -0.005 0.000 2.275 73 A HA 0.251 4.571 4.320 0.000 0.000 0.282 73 A C 0.592 178.175 177.584 -0.001 0.000 1.275 73 A CA 0.164 52.200 52.037 -0.002 0.000 0.842 73 A CB 0.487 19.489 19.000 0.003 0.000 1.280 73 A HN 0.664 nan 8.150 nan 0.000 0.508 74 K N -2.307 118.094 120.400 0.001 0.000 2.864 74 K HA 0.183 4.503 4.320 0.000 0.000 0.192 74 K C 1.270 177.872 176.600 0.004 0.000 1.576 74 K CA 0.223 56.511 56.287 0.001 0.000 1.283 74 K CB 0.057 32.556 32.500 -0.001 0.000 1.778 74 K HN 0.441 nan 8.250 nan 0.000 0.611 75 K N 0.540 120.944 120.400 0.006 0.000 2.353 75 K HA 0.204 4.524 4.320 0.000 0.000 0.191 75 K C -0.409 176.198 176.600 0.012 0.000 1.102 75 K CA 0.615 56.907 56.287 0.009 0.000 1.131 75 K CB -0.387 32.120 32.500 0.012 0.000 1.566 75 K HN 0.028 nan 8.250 nan 0.000 0.490 76 S N 0.491 116.202 115.700 0.018 0.000 2.486 76 S HA 0.201 4.671 4.470 0.000 0.000 0.184 76 S C -0.704 173.915 174.600 0.032 0.000 0.774 76 S CA -0.561 57.652 58.200 0.021 0.000 0.995 76 S CB 0.295 63.503 63.200 0.014 0.000 1.427 76 S HN 0.241 nan 8.310 nan 0.000 0.398 77 I N 3.822 124.422 120.570 0.050 0.000 2.455 77 I HA 0.034 4.204 4.170 0.000 0.000 0.303 77 I C 1.958 178.112 176.117 0.061 0.000 1.180 77 I CA 0.334 61.682 61.300 0.081 0.000 1.469 77 I CB -0.507 37.575 38.000 0.136 0.000 1.480 77 I HN 0.723 nan 8.210 nan 0.000 0.669 78 S N 4.652 120.367 115.700 0.025 0.000 2.382 78 S HA -0.201 4.269 4.470 0.000 0.000 0.228 78 S C 1.493 176.060 174.600 -0.055 0.000 1.027 78 S CA 1.050 59.245 58.200 -0.009 0.000 0.991 78 S CB -0.189 63.001 63.200 -0.018 0.000 0.823 78 S HN 0.581 nan 8.310 nan 0.000 0.469 79 N N 1.454 120.104 118.700 -0.082 0.000 2.120 79 N HA 0.044 4.784 4.740 0.000 0.000 0.188 79 N C 0.180 175.387 175.510 -0.505 0.000 1.024 79 N CA 1.078 53.947 53.050 -0.301 0.000 0.852 79 N CB -0.471 37.825 38.487 -0.319 0.000 1.003 79 N HN 0.572 nan 8.380 nan 0.000 0.424 80 F N 0.259 120.207 119.950 -0.002 0.000 2.831 80 F HA 0.353 4.880 4.527 0.000 0.000 0.355 80 F C 0.321 176.119 175.800 -0.003 0.000 1.341 80 F CA -0.525 57.474 58.000 -0.002 0.000 1.201 80 F CB 0.265 39.264 39.000 -0.002 0.000 1.058 80 F HN -0.203 nan 8.300 nan 0.000 0.514 81 K N -0.517 119.933 120.400 0.083 0.000 3.547 81 K HA -0.202 4.118 4.320 0.000 0.000 0.309 81 K C -0.340 176.293 176.600 0.054 0.000 1.324 81 K CA 0.798 57.118 56.287 0.056 0.000 0.988 81 K CB -1.595 30.944 32.500 0.065 0.000 1.261 81 K HN 0.337 nan 8.250 nan 0.000 0.444 82 L N 0.889 122.153 121.223 0.068 0.000 2.334 82 L HA 0.530 4.871 4.340 0.000 0.000 0.276 82 L C 0.970 177.861 176.870 0.036 0.000 1.014 82 L CA -0.850 54.019 54.840 0.048 0.000 0.815 82 L CB 1.688 43.778 42.059 0.051 0.000 1.268 82 L HN 0.185 nan 8.230 nan 0.000 0.428 83 R N 1.407 121.921 120.500 0.023 0.000 2.818 83 R HA 0.270 4.610 4.340 0.000 0.000 0.098 83 R C 1.272 177.579 176.300 0.012 0.000 0.924 83 R CA -0.360 55.749 56.100 0.016 0.000 0.742 83 R CB -0.310 29.997 30.300 0.011 0.000 0.639 83 R HN 0.214 nan 8.270 nan 0.000 0.355 84 K N 0.880 121.284 120.400 0.008 0.000 2.137 84 K HA -0.207 4.113 4.320 0.000 0.000 0.216 84 K C 0.962 177.564 176.600 0.004 0.000 1.052 84 K CA 3.029 59.319 56.287 0.005 0.000 0.939 84 K CB -0.940 31.562 32.500 0.003 0.000 0.724 84 K HN 0.925 nan 8.250 nan 0.000 0.465 85 G N -2.111 106.692 108.800 0.005 0.000 2.148 85 G HA2 -0.129 3.831 3.960 0.000 0.000 0.120 85 G HA3 -0.129 3.831 3.960 0.000 0.000 0.120 85 G C 0.338 175.239 174.900 0.001 0.000 1.034 85 G CA 0.320 45.422 45.100 0.003 0.000 0.710 85 G HN 0.207 nan 8.290 nan 0.000 0.495 86 M N -0.010 119.591 119.600 0.002 0.000 2.193 86 M HA 0.231 4.711 4.480 0.000 0.000 0.265 86 M C -0.114 176.186 176.300 -0.000 0.000 1.071 86 M CA 0.965 56.265 55.300 0.000 0.000 1.140 86 M CB -1.786 30.815 32.600 0.001 0.000 1.369 86 M HN 0.153 nan 8.290 nan 0.000 0.423 87 P HA -0.042 nan 4.420 nan 0.000 0.216 87 P C -0.055 177.243 177.300 -0.003 0.000 1.057 87 P CA 1.150 64.251 63.100 0.002 0.000 0.932 87 P CB 0.177 31.881 31.700 0.007 0.000 0.567 88 I N -4.737 115.830 120.570 -0.005 0.000 2.614 88 I HA 0.548 4.718 4.170 0.000 0.000 0.300 88 I C -1.616 174.492 176.117 -0.014 0.000 1.825 88 I CA -0.179 61.115 61.300 -0.010 0.000 0.951 88 I CB 1.159 39.152 38.000 -0.012 0.000 1.487 88 I HN 0.290 nan 8.210 nan 0.000 0.581 89 G N 5.768 114.557 108.800 -0.017 0.000 2.682 89 G HA2 0.623 4.583 3.960 0.000 0.000 0.300 89 G HA3 0.623 4.583 3.960 0.000 0.000 0.300 89 G C -2.271 172.614 174.900 -0.025 0.000 1.391 89 G CA -0.579 44.508 45.100 -0.022 0.000 0.990 89 G HN 0.574 nan 8.290 nan 0.000 0.501 90 L N 2.209 123.415 121.223 -0.029 0.000 2.280 90 L HA 0.639 4.980 4.340 0.000 0.000 0.287 90 L C -0.026 176.819 176.870 -0.040 0.000 1.023 90 L CA -0.542 54.278 54.840 -0.034 0.000 0.819 90 L CB 1.165 43.203 42.059 -0.035 0.000 1.212 90 L HN 0.631 nan 8.230 nan 0.000 0.420 91 R N 3.469 123.942 120.500 -0.044 0.000 2.807 91 R HA 0.777 5.117 4.340 0.000 0.000 0.276 91 R C -1.984 174.277 176.300 -0.065 0.000 0.979 91 R CA -0.553 55.515 56.100 -0.053 0.000 0.928 91 R CB 2.599 32.871 30.300 -0.046 0.000 1.191 91 R HN 0.386 nan 8.270 nan 0.000 0.471 92 V N 2.403 122.267 119.914 -0.083 0.000 2.739 92 V HA 0.327 4.447 4.120 0.000 0.000 0.293 92 V C -1.640 174.380 176.094 -0.124 0.000 1.199 92 V CA -0.262 61.979 62.300 -0.099 0.000 0.931 92 V CB 2.238 33.993 31.823 -0.113 0.000 1.052 92 V HN 0.884 nan 8.190 nan 0.000 0.441 93 T N 8.348 122.838 114.554 -0.106 0.000 2.771 93 T HA 0.711 5.061 4.350 0.000 0.000 0.281 93 T C -0.350 174.280 174.700 -0.117 0.000 0.982 93 T CA -0.335 61.696 62.100 -0.115 0.000 0.978 93 T CB 1.069 69.887 68.868 -0.083 0.000 0.930 93 T HN 0.922 nan 8.240 nan 0.000 0.447 94 L N 1.328 122.460 121.223 -0.150 0.000 2.354 94 L HA 0.866 5.206 4.340 0.000 0.000 0.269 94 L C -0.295 176.503 176.870 -0.120 0.000 1.005 94 L CA -1.248 53.514 54.840 -0.129 0.000 0.819 94 L CB 1.961 43.923 42.059 -0.160 0.000 1.311 94 L HN 0.460 nan 8.230 nan 0.000 0.423 95 R N 0.624 121.075 120.500 -0.083 0.000 3.288 95 R HA 0.605 4.945 4.340 0.000 0.000 0.245 95 R C -0.313 175.959 176.300 -0.046 0.000 1.436 95 R CA -0.662 55.385 56.100 -0.087 0.000 1.036 95 R CB 0.713 30.978 30.300 -0.058 0.000 1.500 95 R HN 0.869 nan 8.270 nan 0.000 0.493 96 R N 0.798 121.293 120.500 -0.008 0.000 3.488 96 R HA -0.314 4.026 4.340 0.000 0.000 0.590 96 R C 0.768 177.193 176.300 0.208 0.000 0.241 96 R CA 2.081 58.249 56.100 0.113 0.000 1.822 96 R CB -1.888 28.479 30.300 0.112 0.000 0.845 96 R HN 0.846 nan 8.270 nan 0.000 0.628 97 D N 1.604 122.148 120.400 0.239 0.000 2.084 97 D HA -0.204 4.436 4.640 0.000 0.000 0.196 97 D C 1.911 178.349 176.300 0.229 0.000 0.985 97 D CA 2.098 56.276 54.000 0.296 0.000 0.826 97 D CB -0.673 40.236 40.800 0.183 0.000 0.978 97 D HN 0.637 nan 8.370 nan 0.000 0.456 98 R N 1.005 121.584 120.500 0.132 0.000 2.211 98 R HA -0.117 4.223 4.340 0.000 0.000 0.240 98 R C 2.239 178.605 176.300 0.110 0.000 1.144 98 R CA 1.021 57.185 56.100 0.108 0.000 0.992 98 R CB -1.221 29.110 30.300 0.053 0.000 0.869 98 R HN 0.411 nan 8.270 nan 0.000 0.462 99 M N 0.076 119.703 119.600 0.045 0.000 2.098 99 M HA -0.063 4.417 4.480 0.000 0.000 0.262 99 M C 1.587 177.914 176.300 0.046 0.000 1.072 99 M CA 1.743 57.015 55.300 -0.046 0.000 1.133 99 M CB -0.237 32.205 32.600 -0.264 0.000 1.344 99 M HN 0.099 nan 8.290 nan 0.000 0.414 100 W N 1.412 122.789 121.300 0.129 0.000 2.338 100 W HA -0.176 4.484 4.660 0.000 0.000 0.304 100 W C 2.328 178.919 176.519 0.120 0.000 1.212 100 W CA 1.537 58.956 57.345 0.123 0.000 1.264 100 W CB -0.621 28.895 29.460 0.094 0.000 1.142 100 W HN 0.408 nan 8.180 nan 0.000 0.512 101 I N -2.659 118.113 120.570 0.337 0.000 2.361 101 I HA -0.220 3.950 4.170 0.000 0.000 0.251 101 I C 2.293 178.538 176.117 0.214 0.000 1.133 101 I CA 1.492 62.929 61.300 0.227 0.000 1.413 101 I CB -0.933 37.175 38.000 0.180 0.000 1.073 101 I HN 0.031 nan 8.210 nan 0.000 0.424 102 F N 2.153 122.168 119.950 0.108 0.000 2.128 102 F HA -0.012 4.515 4.527 0.000 0.000 0.295 102 F C 2.083 177.948 175.800 0.108 0.000 1.100 102 F CA 1.572 59.639 58.000 0.111 0.000 1.260 102 F CB -0.151 38.899 39.000 0.084 0.000 1.009 102 F HN -0.070 nan 8.300 nan 0.000 0.476 103 L N 0.115 121.435 121.223 0.163 0.000 2.131 103 L HA -0.177 4.163 4.340 0.000 0.000 0.210 103 L C 2.353 179.163 176.870 -0.100 0.000 1.092 103 L CA 1.557 56.411 54.840 0.023 0.000 0.759 103 L CB -0.899 41.273 42.059 0.187 0.000 0.903 103 L HN 0.205 nan 8.230 nan 0.000 0.435 104 E N 1.191 121.389 120.200 -0.003 0.000 2.038 104 E HA -0.229 4.121 4.350 0.000 0.000 0.195 104 E C 2.103 178.620 176.600 -0.138 0.000 1.000 104 E CA 1.591 57.969 56.400 -0.038 0.000 0.803 104 E CB 0.026 29.746 29.700 0.032 0.000 0.750 104 E HN 0.309 nan 8.360 nan 0.000 0.448 105 K N -0.065 120.241 120.400 -0.157 0.000 2.103 105 K HA -0.165 4.155 4.320 0.000 0.000 0.207 105 K C 2.158 178.533 176.600 -0.375 0.000 1.048 105 K CA 1.153 57.313 56.287 -0.212 0.000 0.930 105 K CB -0.331 32.091 32.500 -0.130 0.000 0.716 105 K HN 0.139 nan 8.250 nan 0.000 0.444 106 L N 1.777 122.709 121.223 -0.485 0.000 1.943 106 L HA -0.174 4.166 4.340 0.000 0.000 0.215 106 L C 1.836 178.428 176.870 -0.462 0.000 1.074 106 L CA 1.789 56.300 54.840 -0.549 0.000 0.759 106 L CB -0.562 41.206 42.059 -0.486 0.000 0.888 106 L HN 0.175 nan 8.230 nan 0.000 0.433 107 L N -2.715 118.251 121.223 -0.428 0.000 2.599 107 L HA 0.180 4.520 4.340 0.000 0.000 0.230 107 L C 1.478 178.151 176.870 -0.328 0.000 1.141 107 L CA 0.811 55.398 54.840 -0.423 0.000 0.877 107 L CB -0.749 41.006 42.059 -0.506 0.000 1.009 107 L HN 0.344 nan 8.230 nan 0.000 0.447 108 N N -1.154 117.375 118.700 -0.285 0.000 2.210 108 N HA 0.176 4.916 4.740 0.000 0.000 0.203 108 N C 0.854 176.233 175.510 -0.217 0.000 1.175 108 N CA -0.012 52.908 53.050 -0.216 0.000 0.894 108 N CB 1.192 39.587 38.487 -0.152 0.000 1.041 108 N HN 0.105 nan 8.380 nan 0.000 0.506 109 V N -0.287 119.464 119.914 -0.272 0.000 3.442 109 V HA 0.248 4.368 4.120 0.000 0.000 0.205 109 V C 1.795 177.689 176.094 -0.334 0.000 1.320 109 V CA 0.634 62.782 62.300 -0.254 0.000 1.306 109 V CB -0.535 31.167 31.823 -0.203 0.000 1.267 109 V HN 0.086 nan 8.190 nan 0.000 0.538 110 A N 0.576 123.113 122.820 -0.472 0.000 1.834 110 A HA -0.143 4.177 4.320 0.000 0.000 0.216 110 A C 2.139 179.439 177.584 -0.474 0.000 1.203 110 A CA 2.204 53.898 52.037 -0.572 0.000 0.621 110 A CB -0.886 17.534 19.000 -0.966 0.000 0.841 110 A HN 0.427 nan 8.150 nan 0.000 0.446 111 L N -0.254 120.654 121.223 -0.526 0.000 2.021 111 L HA -0.194 4.146 4.340 0.000 0.000 0.215 111 L C -0.318 175.965 176.870 -0.979 0.000 1.074 111 L CA 1.981 56.392 54.840 -0.716 0.000 0.760 111 L CB -1.759 39.878 42.059 -0.703 0.000 0.889 111 L HN 0.262 nan 8.230 nan 0.000 0.433 112 P HA -0.207 nan 4.420 nan 0.000 0.211 112 P C 0.200 177.289 177.300 -0.353 0.000 1.181 112 P CA 1.560 64.360 63.100 -0.501 0.000 0.929 112 P CB -0.181 31.331 31.700 -0.313 0.000 0.789 113 R N -0.117 120.231 120.500 -0.254 0.000 4.496 113 R HA 0.353 4.693 4.340 0.000 0.000 0.211 113 R C -0.262 175.971 176.300 -0.111 0.000 1.738 113 R CA -0.004 56.011 56.100 -0.143 0.000 1.528 113 R CB -1.117 29.120 30.300 -0.105 0.000 1.414 113 R HN 0.191 nan 8.270 nan 0.000 0.812 114 I N 2.089 122.605 120.570 -0.089 0.000 2.460 114 I HA 0.260 4.430 4.170 0.000 0.000 0.298 114 I C 0.078 176.247 176.117 0.087 0.000 0.989 114 I CA -1.870 59.438 61.300 0.014 0.000 1.173 114 I CB 1.652 39.707 38.000 0.092 0.000 1.338 114 I HN 0.367 nan 8.210 nan 0.000 0.456 115 R N 4.672 125.215 120.500 0.072 0.000 2.638 115 R HA -0.020 4.320 4.340 0.000 0.000 0.351 115 R C -0.548 175.802 176.300 0.083 0.000 0.871 115 R CA 0.095 56.234 56.100 0.066 0.000 1.091 115 R CB -1.061 29.271 30.300 0.053 0.000 0.900 115 R HN 0.429 nan 8.270 nan 0.000 0.405 116 D N 1.403 121.850 120.400 0.078 0.000 2.803 116 D HA -0.251 4.389 4.640 0.000 0.000 0.233 116 D C -0.604 175.755 176.300 0.098 0.000 1.182 116 D CA 0.691 54.734 54.000 0.072 0.000 0.726 116 D CB -0.869 39.954 40.800 0.037 0.000 0.987 116 D HN 0.483 nan 8.370 nan 0.000 0.412 117 F N 0.503 120.446 119.950 -0.013 0.000 2.563 117 F HA 0.075 4.602 4.527 0.000 0.000 0.363 117 F C 1.648 177.444 175.800 -0.005 0.000 1.123 117 F CA 0.531 58.522 58.000 -0.016 0.000 1.307 117 F CB 0.502 39.481 39.000 -0.034 0.000 1.115 117 F HN 0.014 nan 8.300 nan 0.000 0.592 118 R N 2.572 122.605 120.500 -0.778 0.000 2.582 118 R HA 0.405 4.745 4.340 0.000 0.000 0.285 118 R C 0.257 176.150 176.300 -0.679 0.000 0.940 118 R CA 0.032 55.827 56.100 -0.508 0.000 1.072 118 R CB 0.770 30.919 30.300 -0.251 0.000 1.527 118 R HN 0.958 nan 8.270 nan 0.000 0.538 119 G N 0.928 108.900 108.800 -1.380 0.000 2.384 119 G HA2 -0.084 3.876 3.960 0.000 0.000 0.668 119 G HA3 -0.084 3.876 3.960 0.000 0.000 0.668 119 G C -1.490 173.204 174.900 -0.342 0.000 1.280 119 G CA -1.102 43.550 45.100 -0.746 0.000 0.992 119 G HN -0.028 nan 8.290 nan 0.000 0.512 120 L N 0.997 122.197 121.223 -0.038 0.000 2.295 120 L HA 0.389 4.729 4.340 0.000 0.000 0.285 120 L C 1.034 178.107 176.870 0.338 0.000 1.035 120 L CA -0.703 54.230 54.840 0.155 0.000 0.806 120 L CB 1.592 43.694 42.059 0.071 0.000 1.214 120 L HN 0.686 nan 8.230 nan 0.000 0.426 121 N N 5.667 124.537 118.700 0.283 0.000 2.423 121 N HA 0.039 4.779 4.740 0.000 0.000 0.275 121 N C -1.642 174.088 175.510 0.366 0.000 1.283 121 N CA -1.111 52.089 53.050 0.250 0.000 0.932 121 N CB 0.960 39.531 38.487 0.140 0.000 1.185 121 N HN 0.399 nan 8.380 nan 0.000 0.483 122 P HA -0.020 nan 4.420 nan 0.000 0.244 122 P C -0.256 177.306 177.300 0.437 0.000 1.211 122 P CA 0.649 63.945 63.100 0.327 0.000 0.760 122 P CB 0.268 32.053 31.700 0.142 0.000 0.961 123 N N -0.908 117.973 118.700 0.301 0.000 2.322 123 N HA 0.013 4.753 4.740 0.000 0.000 0.181 123 N C 0.878 176.515 175.510 0.211 0.000 1.088 123 N CA 0.401 53.608 53.050 0.262 0.000 0.885 123 N CB -0.344 38.226 38.487 0.137 0.000 1.013 123 N HN -0.075 nan 8.380 nan 0.000 0.472 124 S N 0.838 116.567 115.700 0.048 0.000 3.048 124 S HA 0.147 4.617 4.470 0.000 0.000 0.254 124 S C -0.309 174.066 174.600 -0.376 0.000 1.084 124 S CA 0.042 58.096 58.200 -0.243 0.000 1.195 124 S CB -0.935 61.943 63.200 -0.537 0.000 0.870 124 S HN 0.135 nan 8.310 nan 0.000 0.483 125 F N 2.101 122.092 119.950 0.067 0.000 2.404 125 F HA 0.227 4.754 4.527 0.000 0.000 0.339 125 F C 1.172 176.983 175.800 0.018 0.000 1.105 125 F CA -1.588 56.462 58.000 0.084 0.000 1.087 125 F CB 0.708 39.761 39.000 0.089 0.000 1.143 125 F HN 0.121 nan 8.300 nan 0.000 0.491 126 D N 0.895 121.398 120.400 0.172 0.000 2.370 126 D HA 0.049 4.689 4.640 0.000 0.000 0.256 126 D C 1.603 177.956 176.300 0.088 0.000 1.197 126 D CA 0.764 54.815 54.000 0.085 0.000 0.922 126 D CB -0.411 40.421 40.800 0.054 0.000 0.911 126 D HN 0.838 nan 8.370 nan 0.000 0.517 127 G N -0.048 108.823 108.800 0.118 0.000 2.284 127 G HA2 -0.397 3.563 3.960 0.000 0.000 0.261 127 G HA3 -0.397 3.563 3.960 0.000 0.000 0.261 127 G C 0.802 175.733 174.900 0.053 0.000 0.997 127 G CA 0.553 45.697 45.100 0.073 0.000 0.621 127 G HN 0.596 nan 8.290 nan 0.000 0.534 128 R N -0.297 120.244 120.500 0.068 0.000 2.328 128 R HA 0.553 4.893 4.340 0.000 0.000 0.114 128 R C 1.378 177.710 176.300 0.053 0.000 1.543 128 R CA 0.259 56.386 56.100 0.044 0.000 1.352 128 R CB -0.131 30.192 30.300 0.038 0.000 1.142 128 R HN 0.397 nan 8.270 nan 0.000 0.443 129 G N 1.312 110.149 108.800 0.062 0.000 4.757 129 G HA2 0.299 4.259 3.960 0.000 0.000 0.303 129 G HA3 0.299 4.259 3.960 0.000 0.000 0.303 129 G C -1.084 173.891 174.900 0.127 0.000 1.318 129 G CA -0.305 44.837 45.100 0.070 0.000 1.020 129 G HN 0.268 nan 8.290 nan 0.000 0.589 130 N N -0.335 118.488 118.700 0.205 0.000 2.697 130 N HA 0.556 5.296 4.740 0.000 0.000 0.272 130 N C -1.960 173.712 175.510 0.270 0.000 1.381 130 N CA -0.582 52.580 53.050 0.187 0.000 0.797 130 N CB 1.994 40.537 38.487 0.092 0.000 1.523 130 N HN 0.119 nan 8.380 nan 0.000 0.518 131 Y N -0.018 120.264 120.300 -0.030 0.000 2.534 131 Y HA 0.472 5.022 4.550 0.000 0.000 0.345 131 Y C -1.537 174.297 175.900 -0.111 0.000 1.031 131 Y CA -0.730 57.255 58.100 -0.191 0.000 1.022 131 Y CB 1.508 39.807 38.460 -0.269 0.000 1.292 131 Y HN 0.389 nan 8.280 nan 0.000 0.459 132 N N 6.197 124.422 118.700 -0.793 0.000 2.480 132 N HA 0.449 5.189 4.740 0.000 0.000 0.289 132 N C -1.610 173.531 175.510 -0.614 0.000 1.073 132 N CA -0.469 52.288 53.050 -0.488 0.000 0.885 132 N CB 1.972 40.292 38.487 -0.277 0.000 1.421 132 N HN 0.720 nan 8.380 nan 0.000 0.503 133 L N -1.289 119.753 121.223 -0.302 0.000 2.303 133 L HA 1.041 5.381 4.340 0.000 0.000 0.266 133 L C 0.377 177.231 176.870 -0.027 0.000 1.011 133 L CA -1.089 53.671 54.840 -0.134 0.000 0.818 133 L CB 1.873 44.004 42.059 0.119 0.000 1.326 133 L HN 0.348 nan 8.230 nan 0.000 0.435 134 G N 1.160 109.967 108.800 0.011 0.000 2.566 134 G HA2 0.713 4.673 3.960 0.000 0.000 0.311 134 G HA3 0.713 4.673 3.960 0.000 0.000 0.311 134 G C -1.472 173.464 174.900 0.060 0.000 1.322 134 G CA -0.530 44.586 45.100 0.027 0.000 0.969 134 G HN 0.395 nan 8.290 nan 0.000 0.490 135 L N 1.083 122.348 121.223 0.070 0.000 2.371 135 L HA 0.667 5.007 4.340 0.000 0.000 0.262 135 L C 0.799 177.711 176.870 0.069 0.000 1.006 135 L CA -0.939 53.951 54.840 0.083 0.000 0.818 135 L CB 2.133 44.264 42.059 0.121 0.000 1.354 135 L HN 0.441 nan 8.230 nan 0.000 0.415 136 R N 0.353 120.891 120.500 0.064 0.000 1.758 136 R HA 0.297 4.637 4.340 0.000 0.000 0.141 136 R C -0.466 175.872 176.300 0.063 0.000 2.075 136 R CA -0.303 55.828 56.100 0.052 0.000 1.687 136 R CB -0.155 30.169 30.300 0.041 0.000 1.239 136 R HN 0.631 nan 8.270 nan 0.000 0.477 137 E N 3.448 123.683 120.200 0.059 0.000 2.729 137 E HA -0.116 4.234 4.350 0.000 0.000 0.246 137 E C 1.122 177.784 176.600 0.104 0.000 0.984 137 E CA 0.093 56.532 56.400 0.065 0.000 0.951 137 E CB 0.385 30.120 29.700 0.058 0.000 0.914 137 E HN 0.268 nan 8.360 nan 0.000 0.509 138 Q N 3.812 123.681 119.800 0.116 0.000 2.451 138 Q HA -0.098 4.242 4.340 0.000 0.000 0.206 138 Q C 1.244 177.393 176.000 0.249 0.000 0.947 138 Q CA 0.721 56.643 55.803 0.199 0.000 0.937 138 Q CB -0.038 28.766 28.738 0.109 0.000 1.025 138 Q HN 0.582 nan 8.270 nan 0.000 0.511 139 L N -0.985 120.328 121.223 0.151 0.000 2.554 139 L HA 0.147 4.487 4.340 0.000 0.000 0.226 139 L C 2.189 179.138 176.870 0.131 0.000 1.137 139 L CA 0.653 55.574 54.840 0.136 0.000 0.863 139 L CB -1.342 40.766 42.059 0.082 0.000 0.985 139 L HN 0.188 nan 8.230 nan 0.000 0.451 140 I N -3.512 117.114 120.570 0.093 0.000 2.657 140 I HA -0.099 4.071 4.170 0.000 0.000 0.261 140 I C 0.769 176.820 176.117 -0.110 0.000 1.212 140 I CA 0.433 61.709 61.300 -0.041 0.000 1.453 140 I CB -0.739 37.181 38.000 -0.133 0.000 1.092 140 I HN -0.006 nan 8.210 nan 0.000 0.452 141 F N 2.886 122.816 119.950 -0.032 0.000 2.496 141 F HA 0.190 4.717 4.527 0.000 0.000 0.344 141 F C -0.661 175.120 175.800 -0.032 0.000 1.155 141 F CA -1.762 56.211 58.000 -0.045 0.000 1.302 141 F CB -0.241 38.749 39.000 -0.016 0.000 1.159 141 F HN -0.178 nan 8.300 nan 0.000 0.595 142 P HA -0.244 nan 4.420 nan 0.000 0.205 142 P C 1.166 178.513 177.300 0.079 0.000 1.181 142 P CA 2.074 65.215 63.100 0.068 0.000 0.933 142 P CB -0.117 31.614 31.700 0.051 0.000 0.775 143 E N 0.089 120.339 120.200 0.083 0.000 2.219 143 E HA -0.148 4.202 4.350 0.000 0.000 0.198 143 E C 0.892 177.527 176.600 0.057 0.000 0.998 143 E CA 0.746 57.181 56.400 0.058 0.000 0.818 143 E CB -1.073 28.655 29.700 0.046 0.000 0.741 143 E HN 0.229 nan 8.360 nan 0.000 0.477 144 I N 4.359 124.977 120.570 0.079 0.000 2.680 144 I HA -0.034 4.136 4.170 0.000 0.000 0.286 144 I C 0.747 176.906 176.117 0.069 0.000 1.144 144 I CA 0.447 61.787 61.300 0.067 0.000 1.370 144 I CB -0.790 37.265 38.000 0.091 0.000 1.420 144 I HN 0.002 nan 8.210 nan 0.000 0.540 145 T N 3.309 117.896 114.554 0.055 0.000 2.910 145 T HA 0.121 4.471 4.350 0.000 0.000 0.293 145 T C 1.067 175.822 174.700 0.093 0.000 1.015 145 T CA -0.394 61.752 62.100 0.077 0.000 1.094 145 T CB 1.295 70.199 68.868 0.061 0.000 0.968 145 T HN 0.511 nan 8.240 nan 0.000 0.521 146 Y N 2.683 122.991 120.300 0.013 0.000 2.097 146 Y HA -0.131 4.419 4.550 0.000 0.000 0.282 146 Y C 1.497 177.403 175.900 0.011 0.000 1.152 146 Y CA 2.163 60.270 58.100 0.012 0.000 1.136 146 Y CB -0.424 38.041 38.460 0.009 0.000 0.975 146 Y HN 0.823 nan 8.280 nan 0.000 0.498 147 D N -0.430 120.054 120.400 0.141 0.000 2.885 147 D HA 0.104 4.744 4.640 0.000 0.000 0.234 147 D C 0.501 176.794 176.300 -0.013 0.000 1.129 147 D CA 0.343 54.371 54.000 0.045 0.000 0.991 147 D CB 0.258 41.129 40.800 0.118 0.000 1.137 147 D HN 0.460 nan 8.370 nan 0.000 0.459 148 M N -0.198 119.360 119.600 -0.069 0.000 1.837 148 M HA 0.068 4.548 4.480 0.000 0.000 0.365 148 M C -0.954 175.303 176.300 -0.072 0.000 0.826 148 M CA 0.091 55.362 55.300 -0.048 0.000 1.170 148 M CB 1.202 33.791 32.600 -0.018 0.000 2.310 148 M HN 0.014 nan 8.290 nan 0.000 0.814 149 V N 1.370 121.210 119.914 -0.123 0.000 2.389 149 V HA 0.374 4.494 4.120 0.000 0.000 0.264 149 V C 0.455 176.474 176.094 -0.126 0.000 1.049 149 V CA -0.062 62.168 62.300 -0.117 0.000 0.932 149 V CB 0.064 31.809 31.823 -0.130 0.000 1.011 149 V HN 0.493 nan 8.190 nan 0.000 0.475 150 D N 3.479 123.831 120.400 -0.079 0.000 2.340 150 D HA 0.345 4.985 4.640 0.000 0.000 0.220 150 D C 0.480 176.747 176.300 -0.055 0.000 1.039 150 D CA 0.836 54.797 54.000 -0.065 0.000 0.866 150 D CB 0.840 41.614 40.800 -0.043 0.000 0.913 150 D HN 0.989 nan 8.370 nan 0.000 0.523 151 A N 0.321 123.107 122.820 -0.057 0.000 2.573 151 A HA 0.364 4.684 4.320 0.000 0.000 0.299 151 A C -0.603 176.961 177.584 -0.034 0.000 1.060 151 A CA -0.753 51.260 52.037 -0.040 0.000 0.736 151 A CB 0.338 19.323 19.000 -0.026 0.000 1.280 151 A HN 0.097 nan 8.150 nan 0.000 0.401 152 L N 3.238 124.447 121.223 -0.024 0.000 2.912 152 L HA 0.112 4.452 4.340 0.000 0.000 0.246 152 L C 1.451 178.325 176.870 0.006 0.000 1.371 152 L CA -0.212 54.625 54.840 -0.006 0.000 1.196 152 L CB -0.925 41.137 42.059 0.004 0.000 1.596 152 L HN 0.774 nan 8.230 nan 0.000 0.429 153 R N -0.150 120.350 120.500 0.001 0.000 2.523 153 R HA 0.136 4.476 4.340 0.000 0.000 0.281 153 R C 0.373 176.685 176.300 0.020 0.000 0.969 153 R CA 0.273 56.375 56.100 0.003 0.000 1.093 153 R CB 0.060 30.357 30.300 -0.005 0.000 0.917 153 R HN 0.200 nan 8.270 nan 0.000 0.408 154 G N 2.601 111.412 108.800 0.018 0.000 2.535 154 G HA2 0.633 4.593 3.960 0.000 0.000 0.303 154 G HA3 0.633 4.593 3.960 0.000 0.000 0.303 154 G C -0.603 174.315 174.900 0.031 0.000 1.237 154 G CA -0.811 44.309 45.100 0.032 0.000 0.986 154 G HN 0.729 nan 8.290 nan 0.000 0.494 155 M N -1.023 118.605 119.600 0.046 0.000 2.822 155 M HA 0.453 4.933 4.480 0.000 0.000 0.275 155 M C -2.392 173.941 176.300 0.056 0.000 1.084 155 M CA -1.225 54.100 55.300 0.041 0.000 0.814 155 M CB 1.508 34.135 32.600 0.045 0.000 1.693 155 M HN 0.504 nan 8.290 nan 0.000 0.531 156 D N 1.409 121.830 120.400 0.035 0.000 2.575 156 D HA 0.860 5.500 4.640 0.000 0.000 0.236 156 D C -0.422 175.897 176.300 0.032 0.000 1.075 156 D CA -0.660 53.361 54.000 0.034 0.000 0.860 156 D CB 1.573 42.373 40.800 0.000 0.000 1.475 156 D HN 1.019 nan 8.370 nan 0.000 0.474 157 I N -2.540 118.061 120.570 0.052 0.000 3.617 157 I HA 0.989 5.159 4.170 0.000 0.000 0.283 157 I C -0.812 175.319 176.117 0.022 0.000 1.160 157 I CA -1.530 59.798 61.300 0.046 0.000 1.084 157 I CB 1.625 39.699 38.000 0.123 0.000 1.365 157 I HN 0.640 nan 8.210 nan 0.000 0.494 158 A N 0.334 123.172 122.820 0.030 0.000 2.564 158 A HA 0.745 5.065 4.320 0.000 0.000 0.291 158 A C -1.701 175.910 177.584 0.044 0.000 1.102 158 A CA -0.345 51.704 52.037 0.021 0.000 0.660 158 A CB 1.588 20.577 19.000 -0.019 0.000 1.283 158 A HN 1.313 nan 8.150 nan 0.000 0.430 159 V N 0.692 120.635 119.914 0.049 0.000 2.697 159 V HA 0.568 4.688 4.120 0.000 0.000 0.296 159 V C -1.503 174.602 176.094 0.019 0.000 1.140 159 V CA -0.367 61.951 62.300 0.031 0.000 0.921 159 V CB 1.488 33.347 31.823 0.059 0.000 1.036 159 V HN 1.150 nan 8.190 nan 0.000 0.438 160 V N 5.963 125.869 119.914 -0.013 0.000 2.539 160 V HA 0.798 4.918 4.120 0.000 0.000 0.292 160 V C 0.387 176.467 176.094 -0.022 0.000 1.045 160 V CA -0.017 62.279 62.300 -0.008 0.000 0.945 160 V CB 1.956 33.770 31.823 -0.016 0.000 0.993 160 V HN 1.017 nan 8.190 nan 0.000 0.464 161 T N 1.011 115.562 114.554 -0.004 0.000 2.894 161 T HA 0.217 4.567 4.350 0.000 0.000 0.309 161 T C 1.012 175.712 174.700 0.000 0.000 1.208 161 T CA 0.174 62.267 62.100 -0.012 0.000 1.016 161 T CB 1.721 70.585 68.868 -0.006 0.000 1.192 161 T HN 0.902 nan 8.240 nan 0.000 0.491 162 T N -0.056 114.496 114.554 -0.003 0.000 2.946 162 T HA 0.014 4.364 4.350 0.000 0.000 0.271 162 T C 1.104 175.802 174.700 -0.003 0.000 1.104 162 T CA 0.705 62.806 62.100 0.001 0.000 1.114 162 T CB -0.554 68.315 68.868 0.002 0.000 0.867 162 T HN 0.897 nan 8.240 nan 0.000 0.513 163 A N 1.102 123.919 122.820 -0.005 0.000 2.603 163 A HA 0.112 4.432 4.320 0.000 0.000 0.235 163 A C 1.053 178.631 177.584 -0.011 0.000 1.035 163 A CA 0.354 52.380 52.037 -0.018 0.000 0.755 163 A CB -0.038 18.951 19.000 -0.019 0.000 0.954 163 A HN 0.691 nan 8.150 nan 0.000 0.511 164 E N 0.129 120.314 120.200 -0.024 0.000 2.447 164 E HA 0.053 4.403 4.350 0.000 0.000 0.204 164 E C 0.265 176.849 176.600 -0.027 0.000 0.977 164 E CA 0.805 57.199 56.400 -0.011 0.000 0.950 164 E CB 0.517 30.219 29.700 0.004 0.000 0.975 164 E HN 0.866 nan 8.360 nan 0.000 0.496 165 T N -0.488 114.024 114.554 -0.070 0.000 2.863 165 T HA 0.116 4.466 4.350 0.000 0.000 0.285 165 T C 0.453 175.060 174.700 -0.154 0.000 1.009 165 T CA -0.884 61.161 62.100 -0.091 0.000 0.989 165 T CB 1.729 70.546 68.868 -0.085 0.000 1.004 165 T HN -0.121 nan 8.240 nan 0.000 0.455 166 D N 1.530 121.811 120.400 -0.198 0.000 2.350 166 D HA -0.104 4.536 4.640 0.000 0.000 0.216 166 D C 1.050 177.037 176.300 -0.522 0.000 0.968 166 D CA 0.714 54.440 54.000 -0.456 0.000 0.894 166 D CB -0.017 40.456 40.800 -0.545 0.000 0.909 166 D HN 0.744 nan 8.370 nan 0.000 0.520 167 E N 1.166 121.207 120.200 -0.265 0.000 2.028 167 E HA -0.085 4.265 4.350 0.000 0.000 0.190 167 E C 2.036 178.551 176.600 -0.141 0.000 0.984 167 E CA 0.987 57.305 56.400 -0.135 0.000 0.800 167 E CB -0.225 29.537 29.700 0.104 0.000 0.758 167 E HN 0.395 nan 8.360 nan 0.000 0.448 168 E N 0.745 120.766 120.200 -0.299 0.000 2.085 168 E HA -0.226 4.124 4.350 0.000 0.000 0.194 168 E C 2.090 178.578 176.600 -0.188 0.000 0.994 168 E CA 1.058 57.212 56.400 -0.410 0.000 0.801 168 E CB -0.218 29.180 29.700 -0.504 0.000 0.743 168 E HN 0.281 nan 8.360 nan 0.000 0.453 169 A N 1.495 124.206 122.820 -0.182 0.000 1.858 169 A HA -0.242 4.078 4.320 0.000 0.000 0.216 169 A C 2.118 179.648 177.584 -0.091 0.000 1.190 169 A CA 1.850 53.835 52.037 -0.086 0.000 0.617 169 A CB -0.486 18.498 19.000 -0.027 0.000 0.827 169 A HN 0.042 nan 8.150 nan 0.000 0.443 170 R N 0.102 120.411 120.500 -0.317 0.000 2.094 170 R HA -0.126 4.214 4.340 0.000 0.000 0.239 170 R C 2.237 178.489 176.300 -0.080 0.000 1.137 170 R CA 2.266 58.176 56.100 -0.317 0.000 0.943 170 R CB -1.007 29.021 30.300 -0.453 0.000 0.850 170 R HN 0.421 nan 8.270 nan 0.000 0.433 171 A N 0.655 123.455 122.820 -0.033 0.000 1.873 171 A HA -0.186 4.134 4.320 0.000 0.000 0.218 171 A C 2.108 179.752 177.584 0.099 0.000 1.193 171 A CA 1.752 53.826 52.037 0.063 0.000 0.629 171 A CB -1.016 18.050 19.000 0.109 0.000 0.826 171 A HN 0.407 nan 8.150 nan 0.000 0.447 172 L N -0.045 121.222 121.223 0.074 0.000 1.944 172 L HA -0.210 4.130 4.340 0.000 0.000 0.218 172 L C 2.406 179.371 176.870 0.159 0.000 1.075 172 L CA 2.265 57.176 54.840 0.118 0.000 0.767 172 L CB -0.747 41.368 42.059 0.094 0.000 0.890 172 L HN 0.442 nan 8.230 nan 0.000 0.434 173 L N -0.609 120.677 121.223 0.104 0.000 2.013 173 L HA -0.273 4.067 4.340 0.000 0.000 0.212 173 L C 2.612 179.714 176.870 0.387 0.000 1.073 173 L CA 1.869 56.732 54.840 0.039 0.000 0.753 173 L CB -0.844 41.179 42.059 -0.060 0.000 0.890 173 L HN 0.437 nan 8.230 nan 0.000 0.432 174 E N 0.202 120.665 120.200 0.439 0.000 2.038 174 E HA -0.249 4.101 4.350 0.000 0.000 0.195 174 E C 2.321 179.097 176.600 0.294 0.000 1.000 174 E CA 1.393 58.040 56.400 0.412 0.000 0.803 174 E CB -0.273 29.610 29.700 0.306 0.000 0.750 174 E HN 0.472 nan 8.360 nan 0.000 0.448 175 L N 0.722 122.086 121.223 0.235 0.000 2.131 175 L HA -0.194 4.146 4.340 0.000 0.000 0.210 175 L C 2.459 179.469 176.870 0.233 0.000 1.092 175 L CA 0.710 55.665 54.840 0.192 0.000 0.759 175 L CB -0.370 41.779 42.059 0.150 0.000 0.903 175 L HN 0.157 nan 8.230 nan 0.000 0.435 176 L N -0.290 121.128 121.223 0.325 0.000 2.191 176 L HA -0.054 4.286 4.340 0.000 0.000 0.212 176 L C 1.290 178.360 176.870 0.335 0.000 1.103 176 L CA 0.998 56.083 54.840 0.408 0.000 0.769 176 L CB -0.517 41.882 42.059 0.567 0.000 0.908 176 L HN 0.533 nan 8.230 nan 0.000 0.438 177 G N -0.968 108.019 108.800 0.313 0.000 2.247 177 G HA2 -0.187 3.773 3.960 0.000 0.000 0.111 177 G HA3 -0.187 3.773 3.960 0.000 0.000 0.111 177 G C -0.361 174.522 174.900 -0.027 0.000 1.045 177 G CA -0.875 44.293 45.100 0.114 0.000 0.715 177 G HN 0.034 nan 8.290 nan 0.000 0.485 178 F N 2.021 121.941 119.950 -0.050 0.000 2.350 178 F HA 0.415 4.942 4.527 0.000 0.000 0.365 178 F C -1.463 174.125 175.800 -0.353 0.000 1.122 178 F CA -2.666 55.156 58.000 -0.297 0.000 1.139 178 F CB 1.675 40.351 39.000 -0.539 0.000 1.220 178 F HN -0.068 nan 8.300 nan 0.000 0.499 179 P HA -0.015 nan 4.420 nan 0.000 0.264 179 P C -0.648 176.620 177.300 -0.053 0.000 1.537 179 P CA 0.277 63.379 63.100 0.003 0.000 1.189 179 P CB -0.443 31.335 31.700 0.130 0.000 1.687 180 F N 2.356 122.385 119.950 0.131 0.000 2.444 180 F HA 0.220 4.747 4.527 0.000 0.000 0.360 180 F C 1.810 177.639 175.800 0.049 0.000 1.106 180 F CA -0.652 57.405 58.000 0.096 0.000 1.170 180 F CB 0.678 39.743 39.000 0.108 0.000 1.113 180 F HN 0.125 nan 8.300 nan 0.000 0.521 181 R N 5.512 126.108 120.500 0.159 0.000 2.723 181 R HA -0.030 4.310 4.340 0.000 0.000 0.358 181 R C -0.183 176.180 176.300 0.105 0.000 0.966 181 R CA 0.298 56.431 56.100 0.055 0.000 1.022 181 R CB -0.060 30.229 30.300 -0.018 0.000 0.945 181 R HN 0.678 nan 8.270 nan 0.000 0.420 182 K N 0.000 120.455 120.400 0.092 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.336 56.287 0.082 0.000 0.838 182 K CB 0.000 32.548 32.500 0.081 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543