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 3i8f_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY 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 0.000 177.325 177.300 0.042 0.000 1.155 2 P CA 0.000 63.125 63.100 0.042 0.000 0.800 2 P CB 0.000 31.726 31.700 0.043 0.000 0.726 3 L N 0.012 121.256 121.223 0.035 0.000 2.740 3 L HA -0.123 4.217 4.340 0.000 0.000 0.242 3 L C 1.262 178.139 176.870 0.013 0.000 1.175 3 L CA 1.151 56.010 54.840 0.031 0.000 0.859 3 L CB -0.199 41.875 42.059 0.026 0.000 0.992 3 L HN 0.526 nan 8.230 nan 0.000 0.454 4 D N -0.712 119.693 120.400 0.009 0.000 2.838 4 D HA 0.147 4.787 4.640 0.000 0.000 0.245 4 D C 0.406 176.693 176.300 -0.022 0.000 1.424 4 D CA 0.451 54.449 54.000 -0.004 0.000 1.214 4 D CB 0.825 41.627 40.800 0.003 0.000 0.937 4 D HN -0.229 nan 8.370 nan 0.000 0.232 5 V N 0.556 120.470 119.914 -0.001 0.000 3.553 5 V HA -0.165 3.955 4.120 0.000 0.000 0.508 5 V C 1.370 177.454 176.094 -0.017 0.000 0.682 5 V CA 0.264 62.568 62.300 0.007 0.000 2.060 5 V CB -1.216 30.622 31.823 0.025 0.000 2.485 5 V HN 0.595 nan 8.190 nan 0.000 0.510 6 A N 4.066 126.894 122.820 0.014 0.000 1.829 6 A HA -0.128 4.192 4.320 0.000 0.000 0.216 6 A C 1.842 179.425 177.584 -0.002 0.000 1.207 6 A CA 2.326 54.371 52.037 0.014 0.000 0.622 6 A CB -0.395 18.628 19.000 0.038 0.000 0.846 6 A HN 1.267 nan 8.150 nan 0.000 0.447 7 L N -0.438 120.815 121.223 0.049 0.000 2.064 7 L HA -0.327 4.013 4.340 0.000 0.000 0.216 7 L C 2.706 179.480 176.870 -0.161 0.000 1.077 7 L CA 2.486 57.377 54.840 0.085 0.000 0.766 7 L CB -0.319 41.919 42.059 0.298 0.000 0.890 7 L HN 0.615 nan 8.230 nan 0.000 0.435 8 K N -0.372 119.763 120.400 -0.443 0.000 2.020 8 K HA -0.294 4.026 4.320 0.000 0.000 0.212 8 K C 2.310 178.654 176.600 -0.426 0.000 1.050 8 K CA 1.994 57.704 56.287 -0.963 0.000 0.929 8 K CB -0.187 31.837 32.500 -0.793 0.000 0.714 8 K HN 0.221 nan 8.250 nan 0.000 0.443 9 R N 0.736 121.141 120.500 -0.159 0.000 2.073 9 R HA -0.112 4.228 4.340 0.000 0.000 0.234 9 R C 2.209 178.507 176.300 -0.004 0.000 1.134 9 R CA 1.461 57.555 56.100 -0.010 0.000 0.952 9 R CB -0.146 30.153 30.300 -0.001 0.000 0.850 9 R HN -0.003 nan 8.270 nan 0.000 0.433 10 K N 0.029 120.423 120.400 -0.010 0.000 2.520 10 K HA -0.207 4.113 4.320 0.000 0.000 0.197 10 K C 1.273 177.903 176.600 0.051 0.000 1.044 10 K CA 1.096 57.402 56.287 0.031 0.000 0.938 10 K CB -0.134 32.404 32.500 0.064 0.000 0.767 10 K HN 0.267 nan 8.250 nan 0.000 0.481 11 Y N -0.110 120.084 120.300 -0.177 0.000 2.254 11 Y HA -0.131 4.419 4.550 0.000 0.000 0.274 11 Y C 1.781 177.580 175.900 -0.169 0.000 1.093 11 Y CA 1.163 59.127 58.100 -0.225 0.000 1.105 11 Y CB -0.846 37.301 38.460 -0.523 0.000 1.041 11 Y HN -0.061 nan 8.280 nan 0.000 0.489 12 Y N 1.626 121.818 120.300 -0.181 0.000 2.132 12 Y HA -0.247 4.303 4.550 0.000 0.000 0.280 12 Y C 1.343 177.125 175.900 -0.196 0.000 1.193 12 Y CA 1.902 59.858 58.100 -0.239 0.000 1.157 12 Y CB -0.871 37.533 38.460 -0.094 0.000 0.966 12 Y HN 0.423 nan 8.280 nan 0.000 0.511 13 E N -0.410 119.806 120.200 0.026 0.000 2.989 13 E HA 0.348 4.698 4.350 0.000 0.000 0.224 13 E C 0.038 176.625 176.600 -0.022 0.000 1.175 13 E CA 0.041 56.440 56.400 -0.002 0.000 1.300 13 E CB 0.620 30.330 29.700 0.016 0.000 1.422 13 E HN 0.536 nan 8.360 nan 0.000 0.439 14 E N -0.303 119.864 120.200 -0.055 0.000 2.142 14 E HA -0.113 4.237 4.350 0.000 0.000 0.282 14 E C 1.011 177.581 176.600 -0.049 0.000 1.062 14 E CA 0.487 56.868 56.400 -0.033 0.000 2.109 14 E CB -0.384 29.315 29.700 -0.003 0.000 2.783 14 E HN 0.110 nan 8.360 nan 0.000 1.124 15 V N 2.149 122.023 119.914 -0.067 0.000 2.261 15 V HA -0.238 3.882 4.120 0.000 0.000 0.246 15 V C 2.353 178.361 176.094 -0.144 0.000 1.047 15 V CA 2.470 64.739 62.300 -0.053 0.000 1.015 15 V CB -0.663 31.181 31.823 0.035 0.000 0.642 15 V HN 0.228 nan 8.190 nan 0.000 0.446 16 R N 1.195 121.463 120.500 -0.388 0.000 2.143 16 R HA -0.168 4.172 4.340 0.000 0.000 0.239 16 R C 0.200 176.429 176.300 -0.118 0.000 1.126 16 R CA 2.745 58.618 56.100 -0.377 0.000 0.927 16 R CB -1.773 28.245 30.300 -0.469 0.000 0.860 16 R HN 0.505 nan 8.270 nan 0.000 0.433 17 P HA -0.181 nan 4.420 nan 0.000 0.214 17 P C 0.791 178.104 177.300 0.022 0.000 1.162 17 P CA 1.623 64.714 63.100 -0.016 0.000 0.879 17 P CB -0.130 31.555 31.700 -0.024 0.000 0.786 18 E N 0.217 120.424 120.200 0.012 0.000 2.253 18 E HA -0.194 4.156 4.350 0.000 0.000 0.202 18 E C 2.065 178.712 176.600 0.079 0.000 1.014 18 E CA 1.285 57.703 56.400 0.029 0.000 0.823 18 E CB -1.167 28.548 29.700 0.025 0.000 0.736 18 E HN 0.245 nan 8.360 nan 0.000 0.478 19 L N -0.369 120.943 121.223 0.147 0.000 2.102 19 L HA -0.066 4.274 4.340 0.000 0.000 0.202 19 L C 2.219 179.324 176.870 0.392 0.000 1.076 19 L CA 0.437 55.483 54.840 0.342 0.000 0.761 19 L CB -0.372 41.906 42.059 0.364 0.000 0.921 19 L HN 0.198 nan 8.230 nan 0.000 0.444 20 I N 0.132 120.882 120.570 0.300 0.000 2.248 20 I HA -0.317 3.853 4.170 0.000 0.000 0.248 20 I C 2.643 178.823 176.117 0.105 0.000 1.107 20 I CA 1.496 62.963 61.300 0.278 0.000 1.373 20 I CB -1.241 36.862 38.000 0.173 0.000 1.055 20 I HN 0.394 nan 8.210 nan 0.000 0.418 21 R N 1.046 121.579 120.500 0.055 0.000 2.062 21 R HA -0.119 4.221 4.340 0.000 0.000 0.231 21 R C 2.505 178.748 176.300 -0.096 0.000 1.136 21 R CA 1.120 57.208 56.100 -0.019 0.000 0.948 21 R CB -0.056 30.230 30.300 -0.023 0.000 0.845 21 R HN 0.213 nan 8.270 nan 0.000 0.430 22 R N -0.549 119.874 120.500 -0.128 0.000 2.096 22 R HA -0.123 4.217 4.340 0.000 0.000 0.235 22 R C 1.623 177.496 176.300 -0.713 0.000 1.127 22 R CA 1.398 57.251 56.100 -0.412 0.000 0.968 22 R CB -0.162 29.858 30.300 -0.466 0.000 0.861 22 R HN 0.313 nan 8.270 nan 0.000 0.440 23 F N -0.916 118.903 119.950 -0.218 0.000 2.706 23 F HA 0.315 4.842 4.527 0.000 0.000 0.313 23 F C 1.065 176.530 175.800 -0.559 0.000 1.096 23 F CA 0.039 57.758 58.000 -0.470 0.000 1.219 23 F CB 0.368 38.879 39.000 -0.815 0.000 1.051 23 F HN 0.066 nan 8.300 nan 0.000 0.568 24 G N 1.282 109.962 108.800 -0.201 0.000 2.372 24 G HA2 -0.339 3.621 3.960 0.000 0.000 0.290 24 G HA3 -0.339 3.621 3.960 0.000 0.000 0.290 24 G C -0.534 174.298 174.900 -0.112 0.000 0.965 24 G CA -0.166 44.866 45.100 -0.114 0.000 1.263 24 G HN 0.333 nan 8.290 nan 0.000 0.498 25 Y N -0.675 119.683 120.300 0.096 0.000 2.335 25 Y HA 0.342 4.892 4.550 0.000 0.000 0.331 25 Y C 1.578 177.511 175.900 0.054 0.000 1.094 25 Y CA -0.087 58.060 58.100 0.079 0.000 1.253 25 Y CB 1.269 39.773 38.460 0.075 0.000 1.203 25 Y HN 0.538 nan 8.280 nan 0.000 0.508 26 Q N 0.302 120.219 119.800 0.195 0.000 2.444 26 Q HA 0.044 4.384 4.340 0.000 0.000 0.206 26 Q C -0.484 175.590 176.000 0.123 0.000 0.948 26 Q CA 0.583 56.461 55.803 0.124 0.000 0.946 26 Q CB 0.292 29.085 28.738 0.091 0.000 1.027 26 Q HN 0.491 nan 8.270 nan 0.000 0.513 27 N N -0.027 118.767 118.700 0.157 0.000 2.310 27 N HA 0.108 4.848 4.740 0.000 0.000 0.292 27 N C 0.689 176.234 175.510 0.057 0.000 1.049 27 N CA 0.139 53.260 53.050 0.117 0.000 0.849 27 N CB 2.352 40.937 38.487 0.162 0.000 1.532 27 N HN 0.015 nan 8.380 nan 0.000 0.479 28 V N 1.696 121.578 119.914 -0.053 0.000 2.380 28 V HA -0.181 3.939 4.120 0.000 0.000 0.251 28 V C 1.736 177.689 176.094 -0.235 0.000 1.063 28 V CA 1.349 63.527 62.300 -0.203 0.000 1.055 28 V CB -1.014 30.577 31.823 -0.387 0.000 0.657 28 V HN 0.693 nan 8.190 nan 0.000 0.455 29 W N 0.757 122.053 121.300 -0.006 0.000 2.378 29 W HA -0.002 4.658 4.660 0.000 0.000 0.313 29 W C 2.699 179.167 176.519 -0.086 0.000 1.197 29 W CA 1.308 58.642 57.345 -0.019 0.000 1.304 29 W CB -0.449 29.011 29.460 -0.000 0.000 1.148 29 W HN 0.174 nan 8.180 nan 0.000 0.494 30 E N 0.130 120.411 120.200 0.135 0.000 2.301 30 E HA -0.199 4.151 4.350 0.000 0.000 0.202 30 E C 0.743 177.052 176.600 -0.485 0.000 1.017 30 E CA 0.655 57.025 56.400 -0.050 0.000 0.831 30 E CB -0.391 29.357 29.700 0.080 0.000 0.742 30 E HN -0.051 nan 8.360 nan 0.000 0.491 31 V N 2.125 121.713 119.914 -0.545 0.000 2.521 31 V HA 0.050 4.170 4.120 0.000 0.000 0.286 31 V C -2.280 173.604 176.094 -0.350 0.000 1.034 31 V CA -1.895 59.926 62.300 -0.799 0.000 1.045 31 V CB 0.821 32.413 31.823 -0.385 0.000 0.974 31 V HN -0.040 nan 8.190 nan 0.000 0.480 32 P HA 0.067 nan 4.420 nan 0.000 0.255 32 P C -1.062 176.273 177.300 0.058 0.000 1.173 32 P CA 0.522 63.561 63.100 -0.102 0.000 0.780 32 P CB 0.088 31.724 31.700 -0.106 0.000 0.758 33 R N 3.375 123.921 120.500 0.077 0.000 2.255 33 R HA 0.330 4.670 4.340 0.000 0.000 0.326 33 R C -0.116 176.174 176.300 -0.017 0.000 0.986 33 R CA -0.745 55.424 56.100 0.114 0.000 0.847 33 R CB 0.754 31.152 30.300 0.164 0.000 1.111 33 R HN 0.445 nan 8.270 nan 0.000 0.452 34 L N 4.904 126.041 121.223 -0.145 0.000 2.462 34 L HA 0.197 4.537 4.340 0.000 0.000 0.283 34 L C -0.729 175.956 176.870 -0.308 0.000 1.166 34 L CA 0.053 54.745 54.840 -0.246 0.000 0.964 34 L CB -0.450 41.392 42.059 -0.362 0.000 1.294 34 L HN 0.711 nan 8.230 nan 0.000 0.449 35 E N 5.082 125.174 120.200 -0.180 0.000 2.222 35 E HA 0.508 4.858 4.350 0.000 0.000 0.267 35 E C -0.850 175.663 176.600 -0.144 0.000 0.884 35 E CA -0.985 55.321 56.400 -0.157 0.000 0.764 35 E CB 1.288 30.960 29.700 -0.045 0.000 1.169 35 E HN 0.395 nan 8.360 nan 0.000 0.413 36 K N 0.920 121.224 120.400 -0.161 0.000 6.595 36 K HA -0.093 4.227 4.320 0.000 0.000 0.817 36 K C -1.803 174.715 176.600 -0.138 0.000 2.257 36 K CA 0.228 56.437 56.287 -0.131 0.000 1.680 36 K CB -0.586 31.863 32.500 -0.086 0.000 2.220 36 K HN 0.473 nan 8.250 nan 0.000 0.275 37 V N 5.434 125.256 119.914 -0.154 0.000 2.525 37 V HA 0.496 4.616 4.120 0.000 0.000 0.299 37 V C -0.449 175.541 176.094 -0.175 0.000 1.034 37 V CA -0.783 61.434 62.300 -0.140 0.000 0.863 37 V CB 2.039 33.781 31.823 -0.134 0.000 0.999 37 V HN 0.444 nan 8.190 nan 0.000 0.423 38 V N 6.473 126.301 119.914 -0.142 0.000 2.407 38 V HA 0.515 4.635 4.120 0.000 0.000 0.291 38 V C -0.125 175.880 176.094 -0.149 0.000 1.018 38 V CA -0.433 61.776 62.300 -0.153 0.000 0.842 38 V CB 1.721 33.479 31.823 -0.109 0.000 0.996 38 V HN 0.697 nan 8.190 nan 0.000 0.426 39 I N 4.616 125.066 120.570 -0.200 0.000 2.472 39 I HA 0.416 4.586 4.170 0.000 0.000 0.290 39 I C 0.289 176.339 176.117 -0.111 0.000 1.016 39 I CA 0.052 61.256 61.300 -0.159 0.000 1.348 39 I CB 0.879 38.740 38.000 -0.231 0.000 1.417 39 I HN 0.660 nan 8.210 nan 0.000 0.521 40 N N 4.377 123.034 118.700 -0.073 0.000 2.229 40 N HA 0.337 5.077 4.740 0.000 0.000 0.298 40 N C -1.452 174.031 175.510 -0.045 0.000 1.114 40 N CA -0.643 52.370 53.050 -0.061 0.000 0.776 40 N CB 1.800 40.253 38.487 -0.057 0.000 1.501 40 N HN 0.602 nan 8.380 nan 0.000 0.474 41 Q N 1.503 121.276 119.800 -0.045 0.000 2.558 41 Q HA 0.246 4.586 4.340 0.000 0.000 0.252 41 Q C -0.430 175.544 176.000 -0.043 0.000 1.015 41 Q CA -0.691 55.090 55.803 -0.037 0.000 0.720 41 Q CB 1.647 30.365 28.738 -0.033 0.000 1.215 41 Q HN 0.710 nan 8.270 nan 0.000 0.500 42 G N 2.602 111.373 108.800 -0.048 0.000 2.327 42 G HA2 0.203 4.163 3.960 0.000 0.000 0.278 42 G HA3 0.203 4.163 3.960 0.000 0.000 0.278 42 G C -0.249 174.614 174.900 -0.061 0.000 1.145 42 G CA -0.138 44.925 45.100 -0.062 0.000 1.097 42 G HN 0.345 nan 8.290 nan 0.000 0.430 43 L N 4.148 125.335 121.223 -0.061 0.000 2.603 43 L HA 0.330 4.670 4.340 0.000 0.000 0.242 43 L C 1.645 178.478 176.870 -0.063 0.000 1.169 43 L CA -0.374 54.433 54.840 -0.054 0.000 1.029 43 L CB 0.811 42.845 42.059 -0.041 0.000 1.361 43 L HN 0.574 nan 8.230 nan 0.000 0.439 44 G N 0.321 109.072 108.800 -0.083 0.000 2.408 44 G HA2 -0.170 3.791 3.960 0.000 0.000 0.217 44 G HA3 -0.170 3.791 3.960 0.000 0.000 0.217 44 G C 1.207 176.072 174.900 -0.057 0.000 1.150 44 G CA 0.396 45.439 45.100 -0.095 0.000 0.776 44 G HN 0.623 nan 8.290 nan 0.000 0.542 45 E N 1.202 121.374 120.200 -0.047 0.000 2.331 45 E HA -0.081 4.269 4.350 0.000 0.000 0.199 45 E C 2.121 178.706 176.600 -0.025 0.000 1.008 45 E CA 1.067 57.449 56.400 -0.030 0.000 0.843 45 E CB -0.438 29.246 29.700 -0.026 0.000 0.761 45 E HN 0.424 nan 8.360 nan 0.000 0.507 46 A N 1.455 124.258 122.820 -0.029 0.000 2.308 46 A HA 0.048 4.368 4.320 0.000 0.000 0.217 46 A C 1.957 179.529 177.584 -0.019 0.000 1.216 46 A CA 0.254 52.277 52.037 -0.023 0.000 0.864 46 A CB -0.333 18.651 19.000 -0.025 0.000 0.902 46 A HN 0.153 nan 8.150 nan 0.000 0.499 47 K N -0.038 120.350 120.400 -0.021 0.000 2.304 47 K HA -0.235 4.085 4.320 0.000 0.000 0.204 47 K C 1.026 177.625 176.600 -0.003 0.000 1.044 47 K CA 1.935 58.216 56.287 -0.011 0.000 0.932 47 K CB 0.035 32.531 32.500 -0.006 0.000 0.735 47 K HN 0.357 nan 8.250 nan 0.000 0.468 48 E N 0.227 120.424 120.200 -0.004 0.000 2.789 48 E HA 0.142 4.492 4.350 0.000 0.000 0.217 48 E C -1.483 175.114 176.600 -0.005 0.000 0.970 48 E CA -0.252 56.147 56.400 -0.002 0.000 1.201 48 E CB 0.723 30.424 29.700 0.002 0.000 1.069 48 E HN 0.155 nan 8.360 nan 0.000 0.499 49 D N -0.749 119.646 120.400 -0.009 0.000 2.879 49 D HA 0.440 5.080 4.640 0.000 0.000 0.236 49 D C -0.028 176.265 176.300 -0.012 0.000 1.171 49 D CA -0.134 53.860 54.000 -0.010 0.000 0.868 49 D CB 2.178 42.971 40.800 -0.011 0.000 1.598 49 D HN 0.085 nan 8.370 nan 0.000 0.497 50 A N 2.685 125.498 122.820 -0.012 0.000 1.909 50 A HA 0.005 4.325 4.320 0.000 0.000 0.210 50 A C 1.833 179.409 177.584 -0.014 0.000 1.273 50 A CA 0.485 52.514 52.037 -0.013 0.000 0.654 50 A CB -0.081 18.913 19.000 -0.011 0.000 0.945 50 A HN 0.514 nan 8.150 nan 0.000 0.471 51 R N 0.082 120.574 120.500 -0.013 0.000 2.134 51 R HA -0.178 4.162 4.340 0.000 0.000 0.248 51 R C 1.825 178.116 176.300 -0.016 0.000 1.143 51 R CA 1.778 57.870 56.100 -0.014 0.000 0.957 51 R CB -0.659 29.634 30.300 -0.013 0.000 0.867 51 R HN 0.419 nan 8.270 nan 0.000 0.441 52 I N 0.896 121.456 120.570 -0.016 0.000 2.315 52 I HA -0.205 3.965 4.170 0.000 0.000 0.248 52 I C 2.422 178.528 176.117 -0.019 0.000 1.117 52 I CA 1.077 62.366 61.300 -0.018 0.000 1.404 52 I CB -0.931 37.059 38.000 -0.017 0.000 1.071 52 I HN 0.235 nan 8.210 nan 0.000 0.419 53 L N 1.407 122.618 121.223 -0.019 0.000 1.982 53 L HA -0.208 4.132 4.340 0.000 0.000 0.206 53 L C 2.649 179.505 176.870 -0.022 0.000 1.078 53 L CA 1.670 56.497 54.840 -0.022 0.000 0.749 53 L CB -0.530 41.516 42.059 -0.021 0.000 0.894 53 L HN 0.309 nan 8.230 nan 0.000 0.436 54 E N -0.033 120.154 120.200 -0.021 0.000 2.339 54 E HA -0.341 4.009 4.350 0.000 0.000 0.201 54 E C 1.897 178.484 176.600 -0.022 0.000 1.015 54 E CA 1.452 57.840 56.400 -0.021 0.000 0.841 54 E CB -0.276 29.413 29.700 -0.018 0.000 0.754 54 E HN 0.391 nan 8.360 nan 0.000 0.508 55 K N 1.909 122.296 120.400 -0.021 0.000 1.984 55 K HA -0.050 4.270 4.320 0.000 0.000 0.209 55 K C 2.056 178.642 176.600 -0.023 0.000 1.046 55 K CA 1.852 58.126 56.287 -0.022 0.000 0.934 55 K CB -0.772 31.715 32.500 -0.021 0.000 0.717 55 K HN 0.168 nan 8.250 nan 0.000 0.438 56 A N 0.055 122.861 122.820 -0.024 0.000 2.248 56 A HA 0.132 4.452 4.320 0.000 0.000 0.210 56 A C 2.045 179.609 177.584 -0.033 0.000 1.174 56 A CA 1.470 53.492 52.037 -0.025 0.000 0.750 56 A CB -0.795 18.191 19.000 -0.023 0.000 0.780 56 A HN 0.465 nan 8.150 nan 0.000 0.478 57 A N 0.254 123.055 122.820 -0.032 0.000 1.874 57 A HA -0.041 4.279 4.320 0.000 0.000 0.214 57 A C 2.112 179.673 177.584 -0.038 0.000 1.189 57 A CA 1.515 53.531 52.037 -0.036 0.000 0.615 57 A CB -0.381 18.601 19.000 -0.030 0.000 0.830 57 A HN 0.641 nan 8.150 nan 0.000 0.443 58 Q N -0.221 119.560 119.800 -0.032 0.000 2.269 58 Q HA 0.055 4.395 4.340 0.000 0.000 0.201 58 Q C 1.655 177.634 176.000 -0.034 0.000 0.946 58 Q CA 1.514 57.299 55.803 -0.030 0.000 0.877 58 Q CB -0.438 28.286 28.738 -0.023 0.000 0.963 58 Q HN 0.705 nan 8.270 nan 0.000 0.472 59 E N 0.631 120.811 120.200 -0.033 0.000 2.058 59 E HA -0.191 4.159 4.350 0.000 0.000 0.194 59 E C 1.847 178.413 176.600 -0.057 0.000 0.997 59 E CA 1.303 57.683 56.400 -0.033 0.000 0.801 59 E CB -0.111 29.575 29.700 -0.023 0.000 0.746 59 E HN 0.521 nan 8.360 nan 0.000 0.450 60 L N 0.111 121.294 121.223 -0.067 0.000 2.044 60 L HA -0.030 4.310 4.340 0.000 0.000 0.205 60 L C 2.288 179.096 176.870 -0.103 0.000 1.075 60 L CA 1.149 55.928 54.840 -0.102 0.000 0.747 60 L CB -0.243 41.762 42.059 -0.090 0.000 0.903 60 L HN 0.168 nan 8.230 nan 0.000 0.435 61 A N -0.793 121.983 122.820 -0.074 0.000 2.259 61 A HA -0.143 4.177 4.320 0.000 0.000 0.212 61 A C 1.886 179.440 177.584 -0.050 0.000 1.178 61 A CA 1.000 53.001 52.037 -0.061 0.000 0.734 61 A CB -0.400 18.572 19.000 -0.046 0.000 0.774 61 A HN 0.445 nan 8.150 nan 0.000 0.481 62 L N -0.656 120.533 121.223 -0.057 0.000 2.253 62 L HA 0.184 4.524 4.340 0.000 0.000 0.205 62 L C 2.118 178.955 176.870 -0.055 0.000 1.078 62 L CA 1.293 56.108 54.840 -0.043 0.000 0.805 62 L CB -0.127 41.911 42.059 -0.034 0.000 0.963 62 L HN 0.599 nan 8.230 nan 0.000 0.459 63 I N -5.299 115.199 120.570 -0.120 0.000 3.427 63 I HA 0.031 4.201 4.170 0.000 0.000 0.288 63 I C 1.922 178.019 176.117 -0.032 0.000 1.249 63 I CA 1.096 62.283 61.300 -0.189 0.000 1.421 63 I CB -0.196 37.434 38.000 -0.617 0.000 1.086 63 I HN 0.110 nan 8.210 nan 0.000 0.448 64 T N 0.130 114.667 114.554 -0.028 0.000 3.046 64 T HA 0.313 4.663 4.350 0.000 0.000 0.242 64 T C 1.509 176.222 174.700 0.022 0.000 1.018 64 T CA 1.074 63.183 62.100 0.015 0.000 1.131 64 T CB -0.281 68.505 68.868 -0.137 0.000 0.904 64 T HN 0.707 nan 8.240 nan 0.000 0.459 65 G N 1.322 110.118 108.800 -0.007 0.000 2.132 65 G HA2 -0.181 3.779 3.960 0.000 0.000 0.228 65 G HA3 -0.181 3.779 3.960 0.000 0.000 0.228 65 G C -0.104 174.790 174.900 -0.010 0.000 1.000 65 G CA 0.372 45.474 45.100 0.003 0.000 0.693 65 G HN 0.774 nan 8.290 nan 0.000 0.515 66 Q N 0.106 119.886 119.800 -0.034 0.000 2.526 66 Q HA 0.429 4.769 4.340 0.000 0.000 0.238 66 Q C -0.099 175.870 176.000 -0.052 0.000 0.866 66 Q CA -0.993 54.786 55.803 -0.040 0.000 0.801 66 Q CB 0.836 29.543 28.738 -0.052 0.000 1.380 66 Q HN 0.315 nan 8.270 nan 0.000 0.446 67 K N 3.256 123.632 120.400 -0.040 0.000 2.513 67 K HA 0.017 4.337 4.320 0.000 0.000 0.275 67 K C -2.436 174.133 176.600 -0.052 0.000 1.025 67 K CA -0.302 55.960 56.287 -0.042 0.000 1.125 67 K CB -0.665 31.816 32.500 -0.031 0.000 0.843 67 K HN 0.273 nan 8.250 nan 0.000 0.486 68 P HA 0.321 nan 4.420 nan 0.000 0.279 68 P C -1.015 176.255 177.300 -0.050 0.000 1.276 68 P CA -0.772 62.291 63.100 -0.063 0.000 0.801 68 P CB 1.200 32.859 31.700 -0.068 0.000 1.127 69 A N 0.147 122.937 122.820 -0.050 0.000 2.374 69 A HA 0.597 4.917 4.320 0.000 0.000 0.317 69 A C -0.215 177.345 177.584 -0.040 0.000 1.094 69 A CA -0.749 51.264 52.037 -0.041 0.000 0.765 69 A CB 1.298 20.274 19.000 -0.040 0.000 1.268 69 A HN 0.380 nan 8.150 nan 0.000 0.438 70 V N 0.348 120.242 119.914 -0.033 0.000 2.498 70 V HA 0.710 4.830 4.120 0.000 0.000 0.279 70 V C 0.202 176.279 176.094 -0.029 0.000 1.048 70 V CA 0.079 62.361 62.300 -0.031 0.000 0.967 70 V CB 0.566 32.373 31.823 -0.026 0.000 0.988 70 V HN 1.017 nan 8.190 nan 0.000 0.473 71 T N 3.504 118.040 114.554 -0.030 0.000 2.743 71 T HA 0.550 4.900 4.350 0.000 0.000 0.292 71 T C -0.024 174.662 174.700 -0.022 0.000 0.972 71 T CA -0.846 61.238 62.100 -0.027 0.000 0.967 71 T CB 0.981 69.830 68.868 -0.031 0.000 0.926 71 T HN 0.729 nan 8.240 nan 0.000 0.459 72 R N 2.072 122.562 120.500 -0.017 0.000 2.490 72 R HA 0.578 4.918 4.340 0.000 0.000 0.278 72 R C 0.645 176.941 176.300 -0.006 0.000 1.069 72 R CA -0.510 55.584 56.100 -0.011 0.000 1.080 72 R CB 0.789 31.084 30.300 -0.008 0.000 1.030 72 R HN 0.924 nan 8.270 nan 0.000 0.491 73 A N 2.571 125.391 122.820 0.001 0.000 2.531 73 A HA 0.008 4.329 4.320 0.000 0.000 0.236 73 A C 1.052 178.645 177.584 0.015 0.000 1.062 73 A CA 0.320 52.365 52.037 0.013 0.000 0.760 73 A CB 0.324 19.342 19.000 0.029 0.000 0.995 73 A HN 0.724 nan 8.150 nan 0.000 0.501 74 K N 1.188 121.600 120.400 0.019 0.000 2.005 74 K HA -0.073 4.247 4.320 0.000 0.000 0.206 74 K C 1.460 178.072 176.600 0.019 0.000 1.044 74 K CA 1.776 58.072 56.287 0.015 0.000 0.942 74 K CB -0.070 32.438 32.500 0.014 0.000 0.727 74 K HN 0.882 nan 8.250 nan 0.000 0.439 75 K N -0.738 119.680 120.400 0.030 0.000 4.493 75 K HA 0.316 4.636 4.320 0.000 0.000 0.206 75 K C -0.091 176.530 176.600 0.035 0.000 1.105 75 K CA -0.641 55.662 56.287 0.027 0.000 1.928 75 K CB 0.529 33.044 32.500 0.024 0.000 2.779 75 K HN -0.106 nan 8.250 nan 0.000 0.614 76 S N -0.358 115.364 115.700 0.038 0.000 2.581 76 S HA 0.403 4.873 4.470 0.000 0.000 0.306 76 S C -2.024 172.582 174.600 0.010 0.000 1.080 76 S CA -0.780 57.445 58.200 0.041 0.000 0.925 76 S CB 0.518 63.731 63.200 0.021 0.000 1.128 76 S HN 0.383 nan 8.310 nan 0.000 0.451 77 I N 3.290 123.866 120.570 0.011 0.000 2.474 77 I HA 0.506 4.676 4.170 0.000 0.000 0.294 77 I C 1.194 177.205 176.117 -0.177 0.000 1.005 77 I CA -0.067 61.136 61.300 -0.162 0.000 1.113 77 I CB 1.989 39.716 38.000 -0.456 0.000 1.289 77 I HN 0.646 nan 8.210 nan 0.000 0.436 78 S N 3.334 118.922 115.700 -0.187 0.000 2.425 78 S HA -0.050 4.420 4.470 0.000 0.000 0.225 78 S C 1.630 176.132 174.600 -0.164 0.000 1.024 78 S CA 0.941 59.065 58.200 -0.126 0.000 0.951 78 S CB -0.144 63.002 63.200 -0.089 0.000 0.796 78 S HN 0.691 nan 8.310 nan 0.000 0.498 79 N N 1.353 119.866 118.700 -0.310 0.000 2.192 79 N HA -0.091 4.649 4.740 0.000 0.000 0.188 79 N C 0.158 175.583 175.510 -0.142 0.000 1.013 79 N CA 1.133 54.018 53.050 -0.275 0.000 0.863 79 N CB -0.279 37.975 38.487 -0.388 0.000 0.990 79 N HN 0.661 nan 8.380 nan 0.000 0.430 80 F N -0.011 119.936 119.950 -0.004 0.000 2.566 80 F HA 0.505 5.032 4.527 0.000 0.000 0.347 80 F C 0.223 176.020 175.800 -0.005 0.000 1.515 80 F CA -1.638 56.360 58.000 -0.004 0.000 1.103 80 F CB -0.115 38.883 39.000 -0.004 0.000 1.385 80 F HN -0.331 nan 8.300 nan 0.000 0.560 81 K N 0.540 121.045 120.400 0.175 0.000 2.326 81 K HA -0.267 4.053 4.320 0.000 0.000 0.145 81 K C 0.239 176.929 176.600 0.151 0.000 1.453 81 K CA 0.862 57.221 56.287 0.120 0.000 0.694 81 K CB -1.334 31.222 32.500 0.093 0.000 0.547 81 K HN 0.743 nan 8.250 nan 0.000 0.982 82 L N -1.056 120.229 121.223 0.103 0.000 0.585 82 L HA -0.237 4.103 4.340 0.000 0.000 0.356 82 L C 0.149 177.057 176.870 0.063 0.000 1.005 82 L CA 0.445 55.338 54.840 0.088 0.000 1.223 82 L CB -0.316 41.823 42.059 0.134 0.000 0.025 82 L HN 0.732 nan 8.230 nan 0.000 0.092 83 R N 1.547 122.072 120.500 0.043 0.000 2.867 83 R HA 0.427 4.767 4.340 0.000 0.000 0.268 83 R C 0.429 176.744 176.300 0.025 0.000 1.014 83 R CA -1.106 55.011 56.100 0.029 0.000 0.946 83 R CB 1.433 31.744 30.300 0.018 0.000 1.208 83 R HN 0.459 nan 8.270 nan 0.000 0.477 84 K N 0.856 121.267 120.400 0.019 0.000 2.031 84 K HA -0.241 4.079 4.320 0.000 0.000 0.228 84 K C 1.520 178.127 176.600 0.012 0.000 1.050 84 K CA 2.518 58.814 56.287 0.015 0.000 0.980 84 K CB -0.781 31.724 32.500 0.009 0.000 0.738 84 K HN 0.837 nan 8.250 nan 0.000 0.451 85 G N 0.209 109.014 108.800 0.008 0.000 2.632 85 G HA2 -0.068 3.892 3.960 0.000 0.000 0.183 85 G HA3 -0.068 3.892 3.960 0.000 0.000 0.183 85 G C 0.303 175.207 174.900 0.006 0.000 1.592 85 G CA 0.418 45.521 45.100 0.005 0.000 0.880 85 G HN 0.511 nan 8.290 nan 0.000 0.399 86 M N 1.171 120.773 119.600 0.005 0.000 4.016 86 M HA -0.103 4.377 4.480 0.000 0.000 0.157 86 M C -2.269 174.031 176.300 -0.001 0.000 1.528 86 M CA -0.207 55.096 55.300 0.004 0.000 1.088 86 M CB -0.533 32.075 32.600 0.012 0.000 1.344 86 M HN 0.197 nan 8.290 nan 0.000 0.227 87 P HA 0.163 nan 4.420 nan 0.000 0.266 87 P C -1.019 176.270 177.300 -0.018 0.000 1.215 87 P CA 0.140 63.232 63.100 -0.013 0.000 0.763 87 P CB 0.675 32.366 31.700 -0.014 0.000 0.806 88 I N 3.036 123.591 120.570 -0.024 0.000 2.500 88 I HA 0.536 4.706 4.170 0.000 0.000 0.286 88 I C -0.242 175.850 176.117 -0.042 0.000 1.063 88 I CA 0.302 61.580 61.300 -0.036 0.000 1.062 88 I CB 1.025 38.999 38.000 -0.043 0.000 1.223 88 I HN 0.727 nan 8.210 nan 0.000 0.435 89 G N 7.432 116.206 108.800 -0.044 0.000 2.777 89 G HA2 -0.017 3.943 3.960 0.000 0.000 0.686 89 G HA3 -0.017 3.943 3.960 0.000 0.000 0.686 89 G C -1.836 173.039 174.900 -0.042 0.000 1.177 89 G CA -0.889 44.183 45.100 -0.046 0.000 0.775 89 G HN 0.548 nan 8.290 nan 0.000 0.613 90 L N 2.074 123.271 121.223 -0.044 0.000 2.386 90 L HA 0.807 5.147 4.340 0.000 0.000 0.271 90 L C 0.360 177.197 176.870 -0.055 0.000 0.993 90 L CA -0.820 53.992 54.840 -0.047 0.000 0.819 90 L CB 1.981 44.013 42.059 -0.046 0.000 1.294 90 L HN 0.931 nan 8.230 nan 0.000 0.414 91 R N 2.698 123.163 120.500 -0.059 0.000 2.533 91 R HA 0.603 4.943 4.340 0.000 0.000 0.288 91 R C -2.172 174.080 176.300 -0.081 0.000 1.039 91 R CA -0.351 55.706 56.100 -0.071 0.000 0.909 91 R CB 2.588 32.850 30.300 -0.063 0.000 1.195 91 R HN 0.427 nan 8.270 nan 0.000 0.438 92 V N 3.638 123.489 119.914 -0.106 0.000 2.513 92 V HA 0.579 4.699 4.120 0.000 0.000 0.299 92 V C -0.888 175.125 176.094 -0.135 0.000 1.035 92 V CA -0.169 62.060 62.300 -0.117 0.000 0.889 92 V CB 2.244 33.983 31.823 -0.140 0.000 0.988 92 V HN 0.867 nan 8.190 nan 0.000 0.440 93 T N 8.384 122.871 114.554 -0.113 0.000 2.809 93 T HA 0.566 4.916 4.350 0.000 0.000 0.296 93 T C -0.452 174.180 174.700 -0.112 0.000 1.015 93 T CA -0.253 61.779 62.100 -0.112 0.000 0.954 93 T CB 0.538 69.357 68.868 -0.081 0.000 0.950 93 T HN 0.771 nan 8.240 nan 0.000 0.450 94 L N 1.724 122.861 121.223 -0.143 0.000 2.354 94 L HA 0.945 5.285 4.340 0.000 0.000 0.264 94 L C -0.575 176.224 176.870 -0.118 0.000 1.008 94 L CA -1.367 53.400 54.840 -0.122 0.000 0.819 94 L CB 2.123 44.093 42.059 -0.147 0.000 1.339 94 L HN 0.562 nan 8.230 nan 0.000 0.420 95 R N 0.346 120.799 120.500 -0.077 0.000 2.762 95 R HA 0.573 4.913 4.340 0.000 0.000 0.271 95 R C -1.300 174.998 176.300 -0.003 0.000 1.038 95 R CA -1.307 54.746 56.100 -0.079 0.000 0.906 95 R CB 0.861 31.127 30.300 -0.057 0.000 1.259 95 R HN 0.639 nan 8.270 nan 0.000 0.457 96 R N 1.349 121.877 120.500 0.048 0.000 1.669 96 R HA -0.250 4.090 4.340 0.000 0.000 0.371 96 R C -0.789 175.680 176.300 0.281 0.000 1.277 96 R CA 1.266 57.493 56.100 0.213 0.000 1.232 96 R CB -1.056 29.335 30.300 0.152 0.000 3.486 96 R HN 1.044 nan 8.270 nan 0.000 0.481 97 D N -0.344 120.410 120.400 0.590 0.000 4.495 97 D HA -0.376 4.264 4.640 0.000 0.000 0.232 97 D C 1.263 177.755 176.300 0.321 0.000 0.952 97 D CA 2.166 56.430 54.000 0.440 0.000 2.071 97 D CB -0.754 40.177 40.800 0.219 0.000 1.145 97 D HN 0.735 nan 8.370 nan 0.000 0.411 98 R N 0.480 121.091 120.500 0.184 0.000 2.153 98 R HA -0.243 4.097 4.340 0.000 0.000 0.252 98 R C 2.523 178.896 176.300 0.122 0.000 1.158 98 R CA 2.556 58.731 56.100 0.124 0.000 0.975 98 R CB -0.300 30.038 30.300 0.063 0.000 0.871 98 R HN 0.657 nan 8.270 nan 0.000 0.450 99 M N -2.525 117.108 119.600 0.055 0.000 2.236 99 M HA -0.055 4.425 4.480 0.000 0.000 0.266 99 M C 1.601 177.921 176.300 0.033 0.000 1.070 99 M CA 1.386 56.662 55.300 -0.039 0.000 1.137 99 M CB -0.611 31.848 32.600 -0.235 0.000 1.378 99 M HN 0.045 nan 8.290 nan 0.000 0.426 100 W N 2.196 123.551 121.300 0.092 0.000 2.333 100 W HA -0.111 4.549 4.660 0.000 0.000 0.316 100 W C 2.526 179.110 176.519 0.109 0.000 1.215 100 W CA 1.614 59.010 57.345 0.084 0.000 1.278 100 W CB -0.467 29.018 29.460 0.042 0.000 1.154 100 W HN 0.420 nan 8.180 nan 0.000 0.486 101 I N -1.913 118.860 120.570 0.338 0.000 2.264 101 I HA -0.297 3.873 4.170 0.000 0.000 0.248 101 I C 2.360 178.589 176.117 0.187 0.000 1.111 101 I CA 1.782 63.215 61.300 0.222 0.000 1.382 101 I CB -0.901 37.201 38.000 0.171 0.000 1.060 101 I HN 0.037 nan 8.210 nan 0.000 0.418 102 F N 1.633 121.631 119.950 0.081 0.000 2.075 102 F HA -0.138 4.389 4.527 0.000 0.000 0.297 102 F C 2.088 177.934 175.800 0.077 0.000 1.113 102 F CA 1.943 59.976 58.000 0.056 0.000 1.218 102 F CB -0.335 38.670 39.000 0.009 0.000 0.984 102 F HN -0.009 nan 8.300 nan 0.000 0.472 103 L N 0.072 121.443 121.223 0.247 0.000 2.083 103 L HA -0.215 4.125 4.340 0.000 0.000 0.209 103 L C 2.432 179.322 176.870 0.033 0.000 1.083 103 L CA 1.791 56.717 54.840 0.143 0.000 0.752 103 L CB -0.720 41.492 42.059 0.255 0.000 0.899 103 L HN 0.251 nan 8.230 nan 0.000 0.433 104 E N 0.595 120.858 120.200 0.105 0.000 2.051 104 E HA -0.229 4.121 4.350 0.000 0.000 0.192 104 E C 2.105 178.696 176.600 -0.015 0.000 0.991 104 E CA 1.409 57.859 56.400 0.085 0.000 0.799 104 E CB 0.144 29.922 29.700 0.129 0.000 0.748 104 E HN 0.319 nan 8.360 nan 0.000 0.449 105 K N -0.146 120.217 120.400 -0.062 0.000 2.217 105 K HA -0.085 4.235 4.320 0.000 0.000 0.202 105 K C 2.126 178.608 176.600 -0.197 0.000 1.051 105 K CA 0.700 56.925 56.287 -0.102 0.000 0.952 105 K CB -0.070 32.382 32.500 -0.080 0.000 0.736 105 K HN 0.144 nan 8.250 nan 0.000 0.453 106 L N 1.383 122.416 121.223 -0.317 0.000 2.027 106 L HA -0.116 4.224 4.340 0.000 0.000 0.206 106 L C 1.817 178.493 176.870 -0.322 0.000 1.074 106 L CA 1.583 56.189 54.840 -0.389 0.000 0.745 106 L CB -0.234 41.550 42.059 -0.458 0.000 0.898 106 L HN 0.080 nan 8.230 nan 0.000 0.433 107 L N -0.837 120.229 121.223 -0.261 0.000 2.095 107 L HA -0.076 4.264 4.340 0.000 0.000 0.204 107 L C 1.797 178.595 176.870 -0.120 0.000 1.080 107 L CA 1.096 55.806 54.840 -0.218 0.000 0.759 107 L CB -0.588 41.376 42.059 -0.157 0.000 0.914 107 L HN 0.277 nan 8.230 nan 0.000 0.439 108 N N -1.391 117.257 118.700 -0.086 0.000 2.467 108 N HA -0.016 4.724 4.740 0.000 0.000 0.184 108 N C 0.959 176.427 175.510 -0.069 0.000 1.106 108 N CA 0.452 53.472 53.050 -0.051 0.000 0.892 108 N CB 0.813 39.289 38.487 -0.017 0.000 0.969 108 N HN 0.042 nan 8.380 nan 0.000 0.454 109 V N -2.198 117.646 119.914 -0.116 0.000 3.213 109 V HA 0.330 4.450 4.120 0.000 0.000 0.260 109 V C 1.221 177.192 176.094 -0.205 0.000 1.663 109 V CA 0.618 62.845 62.300 -0.121 0.000 1.026 109 V CB 0.165 31.939 31.823 -0.080 0.000 0.874 109 V HN 0.153 nan 8.190 nan 0.000 0.410 110 A N 0.847 123.487 122.820 -0.300 0.000 1.903 110 A HA 0.136 4.456 4.320 0.000 0.000 0.217 110 A C 1.910 179.207 177.584 -0.478 0.000 1.387 110 A CA 1.253 52.997 52.037 -0.489 0.000 0.604 110 A CB -0.710 17.894 19.000 -0.660 0.000 1.043 110 A HN 0.281 nan 8.150 nan 0.000 0.481 111 L N -0.013 120.898 121.223 -0.520 0.000 2.113 111 L HA -0.240 4.100 4.340 0.000 0.000 0.221 111 L C -0.461 176.016 176.870 -0.654 0.000 1.084 111 L CA 2.223 56.609 54.840 -0.757 0.000 0.787 111 L CB -1.931 39.741 42.059 -0.645 0.000 0.893 111 L HN 0.296 nan 8.230 nan 0.000 0.440 112 P HA -0.137 nan 4.420 nan 0.000 0.216 112 P C 1.276 178.531 177.300 -0.075 0.000 1.153 112 P CA 1.283 64.372 63.100 -0.018 0.000 0.848 112 P CB -0.078 31.617 31.700 -0.008 0.000 0.787 113 R N -1.028 119.373 120.500 -0.164 0.000 2.341 113 R HA -0.017 4.323 4.340 0.000 0.000 0.213 113 R C 0.545 176.752 176.300 -0.155 0.000 1.082 113 R CA 0.283 56.295 56.100 -0.146 0.000 1.017 113 R CB -0.628 29.567 30.300 -0.176 0.000 0.860 113 R HN 0.210 nan 8.270 nan 0.000 0.473 114 I N 3.072 123.511 120.570 -0.218 0.000 2.648 114 I HA -0.078 4.092 4.170 0.000 0.000 0.284 114 I C 0.728 176.821 176.117 -0.039 0.000 1.153 114 I CA 0.128 61.312 61.300 -0.193 0.000 1.426 114 I CB 0.355 38.126 38.000 -0.382 0.000 1.381 114 I HN 0.156 nan 8.210 nan 0.000 0.571 115 R N 5.310 125.791 120.500 -0.031 0.000 2.561 115 R HA -0.030 4.310 4.340 0.000 0.000 0.347 115 R C -0.032 176.299 176.300 0.051 0.000 0.916 115 R CA -0.049 56.053 56.100 0.003 0.000 1.063 115 R CB -0.429 29.868 30.300 -0.005 0.000 0.916 115 R HN 0.633 nan 8.270 nan 0.000 0.410 116 D N 0.532 120.965 120.400 0.056 0.000 4.173 116 D HA -0.330 4.310 4.640 0.000 0.000 0.206 116 D C -0.156 176.231 176.300 0.144 0.000 1.143 116 D CA 2.419 56.459 54.000 0.067 0.000 2.351 116 D CB -0.979 39.846 40.800 0.042 0.000 1.180 116 D HN 0.680 nan 8.370 nan 0.000 0.409 117 F N 0.211 120.137 119.950 -0.039 0.000 2.038 117 F HA -0.236 4.291 4.527 0.000 0.000 0.355 117 F C 0.770 176.550 175.800 -0.033 0.000 1.120 117 F CA 1.289 59.262 58.000 -0.044 0.000 1.182 117 F CB -0.168 38.794 39.000 -0.063 0.000 1.830 117 F HN 0.202 nan 8.300 nan 0.000 0.738 118 R N 3.421 123.694 120.500 -0.378 0.000 2.051 118 R HA 0.619 4.959 4.340 0.000 0.000 0.218 118 R C 0.857 176.690 176.300 -0.778 0.000 1.188 118 R CA 1.143 56.985 56.100 -0.430 0.000 0.992 118 R CB -0.073 30.114 30.300 -0.188 0.000 0.883 118 R HN 1.150 nan 8.270 nan 0.000 0.444 119 G N -0.881 107.489 108.800 -0.717 0.000 2.616 119 G HA2 0.285 4.245 3.960 0.000 0.000 0.294 119 G HA3 0.285 4.245 3.960 0.000 0.000 0.294 119 G C -1.586 173.227 174.900 -0.145 0.000 1.489 119 G CA -0.922 43.834 45.100 -0.573 0.000 0.836 119 G HN 0.110 nan 8.290 nan 0.000 0.527 120 L N 1.657 122.854 121.223 -0.042 0.000 2.562 120 L HA 0.095 4.435 4.340 0.000 0.000 0.271 120 L C 1.239 178.056 176.870 -0.089 0.000 1.167 120 L CA -0.380 54.439 54.840 -0.035 0.000 0.917 120 L CB 0.295 42.187 42.059 -0.277 0.000 1.187 120 L HN 0.706 nan 8.230 nan 0.000 0.482 121 N N 6.306 125.062 118.700 0.093 0.000 2.223 121 N HA -0.059 4.681 4.740 0.000 0.000 0.271 121 N C -1.362 174.356 175.510 0.346 0.000 1.315 121 N CA -0.960 52.190 53.050 0.167 0.000 0.835 121 N CB 0.930 39.496 38.487 0.133 0.000 1.066 121 N HN 0.432 nan 8.380 nan 0.000 0.486 122 P HA -0.117 nan 4.420 nan 0.000 0.220 122 P C -0.017 177.687 177.300 0.673 0.000 1.152 122 P CA 1.339 64.893 63.100 0.757 0.000 0.812 122 P CB 0.063 32.079 31.700 0.528 0.000 0.792 123 N N -0.057 118.895 118.700 0.420 0.000 2.512 123 N HA -0.026 4.714 4.740 0.000 0.000 0.183 123 N C 0.607 176.340 175.510 0.372 0.000 1.073 123 N CA 0.124 53.374 53.050 0.333 0.000 0.911 123 N CB -0.335 38.268 38.487 0.193 0.000 0.964 123 N HN 0.022 nan 8.380 nan 0.000 0.447 124 S N 1.109 117.031 115.700 0.371 0.000 3.613 124 S HA 0.057 4.527 4.470 0.000 0.000 0.220 124 S C -0.660 173.905 174.600 -0.058 0.000 1.261 124 S CA 0.451 58.674 58.200 0.039 0.000 1.143 124 S CB -0.804 62.183 63.200 -0.355 0.000 1.315 124 S HN 0.176 nan 8.310 nan 0.000 0.450 125 F N 1.951 121.980 119.950 0.132 0.000 2.445 125 F HA 0.236 4.763 4.527 0.000 0.000 0.348 125 F C 1.035 176.876 175.800 0.067 0.000 1.125 125 F CA -1.861 56.226 58.000 0.144 0.000 0.983 125 F CB 1.157 40.271 39.000 0.190 0.000 1.198 125 F HN 0.171 nan 8.300 nan 0.000 0.436 126 D N 1.326 121.806 120.400 0.132 0.000 2.417 126 D HA -0.121 4.519 4.640 0.000 0.000 0.225 126 D C 1.413 177.779 176.300 0.110 0.000 0.983 126 D CA 1.092 55.142 54.000 0.083 0.000 0.949 126 D CB -0.182 40.637 40.800 0.032 0.000 0.879 126 D HN 0.853 nan 8.370 nan 0.000 0.520 127 G N 0.702 109.606 108.800 0.173 0.000 2.212 127 G HA2 -0.272 3.688 3.960 0.000 0.000 0.255 127 G HA3 -0.272 3.688 3.960 0.000 0.000 0.255 127 G C 0.496 175.453 174.900 0.095 0.000 1.062 127 G CA 0.036 45.213 45.100 0.127 0.000 0.815 127 G HN 0.414 nan 8.290 nan 0.000 0.497 128 R N -0.968 119.599 120.500 0.111 0.000 2.471 128 R HA 0.323 4.663 4.340 0.000 0.000 0.340 128 R C 0.970 177.321 176.300 0.085 0.000 0.743 128 R CA 0.387 56.532 56.100 0.075 0.000 0.989 128 R CB 0.317 30.648 30.300 0.052 0.000 1.631 128 R HN 1.738 nan 8.270 nan 0.000 0.541 129 G N 2.219 111.104 108.800 0.142 0.000 2.470 129 G HA2 -0.216 3.744 3.960 0.000 0.000 0.286 129 G HA3 -0.216 3.744 3.960 0.000 0.000 0.286 129 G C -0.653 174.331 174.900 0.141 0.000 1.115 129 G CA -0.151 45.042 45.100 0.154 0.000 1.122 129 G HN 0.274 nan 8.290 nan 0.000 0.522 130 N N -0.924 117.890 118.700 0.189 0.000 2.647 130 N HA 0.365 5.105 4.740 0.000 0.000 0.259 130 N C -1.536 173.952 175.510 -0.037 0.000 1.098 130 N CA -0.619 52.471 53.050 0.066 0.000 0.984 130 N CB 1.800 40.302 38.487 0.024 0.000 1.683 130 N HN 0.257 nan 8.380 nan 0.000 0.501 131 Y N 1.212 121.342 120.300 -0.284 0.000 2.487 131 Y HA 0.530 5.080 4.550 0.000 0.000 0.337 131 Y C -0.832 174.939 175.900 -0.215 0.000 1.076 131 Y CA -0.352 57.461 58.100 -0.479 0.000 1.115 131 Y CB 1.306 39.428 38.460 -0.564 0.000 1.235 131 Y HN 0.412 nan 8.280 nan 0.000 0.468 132 N N 4.709 122.906 118.700 -0.838 0.000 2.264 132 N HA 0.630 5.370 4.740 0.000 0.000 0.288 132 N C -1.895 173.255 175.510 -0.599 0.000 1.094 132 N CA -0.492 52.267 53.050 -0.485 0.000 0.817 132 N CB 2.552 40.857 38.487 -0.303 0.000 1.604 132 N HN 0.738 nan 8.380 nan 0.000 0.473 133 L N -2.441 118.632 121.223 -0.250 0.000 2.568 133 L HA 0.964 5.304 4.340 0.000 0.000 0.257 133 L C -0.483 176.351 176.870 -0.060 0.000 1.024 133 L CA -1.073 53.680 54.840 -0.145 0.000 0.854 133 L CB 2.065 44.125 42.059 0.001 0.000 1.460 133 L HN 0.486 nan 8.230 nan 0.000 0.409 134 G N 1.369 110.143 108.800 -0.043 0.000 2.590 134 G HA2 0.688 4.648 3.960 0.000 0.000 0.310 134 G HA3 0.688 4.648 3.960 0.000 0.000 0.310 134 G C -1.602 173.284 174.900 -0.023 0.000 1.347 134 G CA -0.586 44.499 45.100 -0.025 0.000 0.963 134 G HN 0.349 nan 8.290 nan 0.000 0.494 135 L N 2.009 123.228 121.223 -0.006 0.000 2.313 135 L HA 0.537 4.877 4.340 0.000 0.000 0.283 135 L C 1.384 178.250 176.870 -0.007 0.000 1.013 135 L CA -0.690 54.134 54.840 -0.026 0.000 0.816 135 L CB 1.646 43.702 42.059 -0.005 0.000 1.236 135 L HN 0.644 nan 8.230 nan 0.000 0.419 136 R N 1.532 122.017 120.500 -0.025 0.000 2.062 136 R HA 0.054 4.394 4.340 0.000 0.000 0.213 136 R C -0.166 176.137 176.300 0.004 0.000 1.214 136 R CA 0.431 56.525 56.100 -0.010 0.000 0.951 136 R CB -0.166 30.125 30.300 -0.016 0.000 0.804 136 R HN 0.724 nan 8.270 nan 0.000 0.473 137 E N 3.327 123.523 120.200 -0.006 0.000 2.344 137 E HA -0.060 4.290 4.350 0.000 0.000 0.270 137 E C 0.399 177.019 176.600 0.033 0.000 1.021 137 E CA -0.242 56.167 56.400 0.015 0.000 0.887 137 E CB 0.661 30.366 29.700 0.009 0.000 0.997 137 E HN 0.332 nan 8.360 nan 0.000 0.429 138 Q N 3.306 123.162 119.800 0.094 0.000 2.451 138 Q HA -0.101 4.239 4.340 0.000 0.000 0.206 138 Q C 1.519 177.658 176.000 0.232 0.000 0.947 138 Q CA 0.646 56.578 55.803 0.215 0.000 0.937 138 Q CB -0.328 28.526 28.738 0.193 0.000 1.025 138 Q HN 0.707 nan 8.270 nan 0.000 0.511 139 L N -0.407 120.888 121.223 0.121 0.000 2.465 139 L HA 0.050 4.390 4.340 0.000 0.000 0.224 139 L C 2.232 179.120 176.870 0.031 0.000 1.145 139 L CA 0.964 55.874 54.840 0.117 0.000 0.834 139 L CB -1.425 40.724 42.059 0.151 0.000 0.944 139 L HN 0.252 nan 8.230 nan 0.000 0.451 140 I N -3.750 116.761 120.570 -0.097 0.000 2.700 140 I HA -0.057 4.113 4.170 0.000 0.000 0.261 140 I C 0.466 176.367 176.117 -0.360 0.000 1.219 140 I CA 0.440 61.576 61.300 -0.274 0.000 1.463 140 I CB -0.587 37.150 38.000 -0.439 0.000 1.092 140 I HN -0.013 nan 8.210 nan 0.000 0.452 141 F N 2.834 122.750 119.950 -0.058 0.000 2.399 141 F HA 0.329 4.856 4.527 0.000 0.000 0.342 141 F C -0.876 174.898 175.800 -0.042 0.000 1.106 141 F CA -2.325 55.635 58.000 -0.067 0.000 1.196 141 F CB 0.062 39.036 39.000 -0.044 0.000 1.163 141 F HN -0.182 nan 8.300 nan 0.000 0.547 142 P HA -0.149 nan 4.420 nan 0.000 0.217 142 P C 0.542 177.893 177.300 0.085 0.000 1.151 142 P CA 1.455 64.599 63.100 0.073 0.000 0.828 142 P CB 0.170 31.895 31.700 0.042 0.000 0.788 143 E N -0.735 119.526 120.200 0.102 0.000 2.515 143 E HA -0.003 4.347 4.350 0.000 0.000 0.201 143 E C 0.451 177.091 176.600 0.068 0.000 1.071 143 E CA 0.390 56.829 56.400 0.066 0.000 0.880 143 E CB -0.321 29.401 29.700 0.038 0.000 0.828 143 E HN 0.257 nan 8.360 nan 0.000 0.540 144 I N 1.096 121.727 120.570 0.101 0.000 2.339 144 I HA 0.021 4.191 4.170 0.000 0.000 0.290 144 I C 1.277 177.452 176.117 0.098 0.000 0.994 144 I CA -0.185 61.172 61.300 0.096 0.000 1.191 144 I CB 1.385 39.464 38.000 0.132 0.000 1.343 144 I HN -0.039 nan 8.210 nan 0.000 0.458 145 T N 3.008 117.611 114.554 0.080 0.000 3.160 145 T HA -0.062 4.288 4.350 0.000 0.000 0.257 145 T C 1.090 175.896 174.700 0.177 0.000 1.147 145 T CA 0.457 62.615 62.100 0.097 0.000 1.064 145 T CB -0.397 68.506 68.868 0.059 0.000 0.949 145 T HN 0.693 nan 8.240 nan 0.000 0.526 146 Y N 2.826 123.135 120.300 0.015 0.000 2.765 146 Y HA -0.486 4.064 4.550 0.000 0.000 0.475 146 Y C 0.932 176.837 175.900 0.008 0.000 1.140 146 Y CA 2.626 60.732 58.100 0.010 0.000 2.801 146 Y CB -1.696 36.766 38.460 0.004 0.000 1.100 146 Y HN 0.446 nan 8.280 nan 0.000 0.598 147 D N 1.612 121.806 120.400 -0.344 0.000 2.271 147 D HA -0.232 4.408 4.640 0.000 0.000 0.207 147 D C 2.175 178.337 176.300 -0.232 0.000 0.983 147 D CA 2.187 55.958 54.000 -0.381 0.000 0.878 147 D CB -0.695 40.054 40.800 -0.084 0.000 0.920 147 D HN 0.743 nan 8.370 nan 0.000 0.479 148 M N 0.899 120.419 119.600 -0.133 0.000 2.394 148 M HA -0.018 4.462 4.480 0.000 0.000 0.264 148 M C 0.593 176.836 176.300 -0.095 0.000 1.073 148 M CA 0.407 55.658 55.300 -0.081 0.000 1.111 148 M CB 0.114 32.695 32.600 -0.031 0.000 1.401 148 M HN 0.067 nan 8.290 nan 0.000 0.448 149 V N 0.016 119.850 119.914 -0.134 0.000 3.441 149 V HA 0.164 4.284 4.120 0.000 0.000 0.300 149 V C 0.345 176.366 176.094 -0.121 0.000 1.091 149 V CA 0.298 62.535 62.300 -0.105 0.000 1.099 149 V CB 0.889 32.661 31.823 -0.086 0.000 1.138 149 V HN 0.599 nan 8.190 nan 0.000 0.471 150 D N 0.080 120.433 120.400 -0.078 0.000 2.266 150 D HA 0.314 4.954 4.640 0.000 0.000 0.304 150 D C 0.360 176.634 176.300 -0.044 0.000 1.080 150 D CA 0.781 54.741 54.000 -0.067 0.000 0.850 150 D CB 0.917 41.687 40.800 -0.050 0.000 1.515 150 D HN 1.153 nan 8.370 nan 0.000 0.531 151 A N 0.956 123.757 122.820 -0.031 0.000 2.459 151 A HA 0.545 4.865 4.320 0.000 0.000 0.296 151 A C -0.797 176.785 177.584 -0.003 0.000 1.039 151 A CA -0.687 51.341 52.037 -0.016 0.000 0.698 151 A CB 1.216 20.207 19.000 -0.015 0.000 1.261 151 A HN 0.124 nan 8.150 nan 0.000 0.405 152 L N 3.655 124.882 121.223 0.006 0.000 2.416 152 L HA 0.166 4.507 4.340 0.000 0.000 0.243 152 L C 0.795 177.673 176.870 0.014 0.000 1.373 152 L CA -0.032 54.819 54.840 0.018 0.000 1.227 152 L CB -0.873 41.199 42.059 0.023 0.000 1.428 152 L HN 0.695 nan 8.230 nan 0.000 0.425 153 R N -0.063 120.445 120.500 0.013 0.000 2.308 153 R HA 0.503 4.843 4.340 0.000 0.000 0.305 153 R C 0.651 176.964 176.300 0.022 0.000 1.053 153 R CA -0.378 55.727 56.100 0.008 0.000 0.957 153 R CB 0.777 31.076 30.300 -0.000 0.000 1.022 153 R HN 0.273 nan 8.270 nan 0.000 0.461 154 G N 2.936 111.745 108.800 0.015 0.000 2.608 154 G HA2 0.427 4.387 3.960 0.000 0.000 0.212 154 G HA3 0.427 4.387 3.960 0.000 0.000 0.212 154 G C 0.043 174.964 174.900 0.036 0.000 1.572 154 G CA -0.051 45.065 45.100 0.027 0.000 1.064 154 G HN 0.788 nan 8.290 nan 0.000 0.556 155 M N -2.626 116.993 119.600 0.030 0.000 3.108 155 M HA 0.310 4.790 4.480 0.000 0.000 0.229 155 M C -2.837 173.478 176.300 0.026 0.000 0.771 155 M CA -0.846 54.470 55.300 0.027 0.000 0.836 155 M CB 0.880 33.515 32.600 0.058 0.000 1.550 155 M HN 0.371 nan 8.290 nan 0.000 0.590 156 D N 1.959 122.362 120.400 0.004 0.000 2.498 156 D HA 0.776 5.416 4.640 0.000 0.000 0.247 156 D C -0.989 175.307 176.300 -0.006 0.000 1.070 156 D CA -0.369 53.628 54.000 -0.006 0.000 0.842 156 D CB 2.185 42.964 40.800 -0.035 0.000 1.361 156 D HN 0.643 nan 8.370 nan 0.000 0.484 157 I N 1.200 121.781 120.570 0.019 0.000 2.392 157 I HA 0.617 4.787 4.170 0.000 0.000 0.295 157 I C -0.239 175.877 176.117 -0.003 0.000 0.985 157 I CA -0.988 60.328 61.300 0.027 0.000 1.221 157 I CB 1.674 39.759 38.000 0.141 0.000 1.366 157 I HN 0.430 nan 8.210 nan 0.000 0.467 158 A N 5.994 128.797 122.820 -0.027 0.000 2.363 158 A HA 0.537 4.857 4.320 0.000 0.000 0.296 158 A C -0.794 176.776 177.584 -0.023 0.000 1.237 158 A CA -0.539 51.474 52.037 -0.040 0.000 0.773 158 A CB 1.292 20.256 19.000 -0.061 0.000 1.153 158 A HN 0.550 nan 8.150 nan 0.000 0.473 159 V N 4.915 124.841 119.914 0.021 0.000 2.364 159 V HA 0.570 4.690 4.120 0.000 0.000 0.272 159 V C -0.423 175.657 176.094 -0.023 0.000 1.036 159 V CA -0.138 62.170 62.300 0.013 0.000 0.880 159 V CB 0.923 32.797 31.823 0.085 0.000 0.991 159 V HN 0.597 nan 8.190 nan 0.000 0.460 160 V N 6.260 126.143 119.914 -0.052 0.000 2.539 160 V HA 0.616 4.736 4.120 0.000 0.000 0.292 160 V C 0.544 176.605 176.094 -0.054 0.000 1.045 160 V CA -0.142 62.132 62.300 -0.045 0.000 0.945 160 V CB 1.796 33.590 31.823 -0.049 0.000 0.993 160 V HN 1.029 nan 8.190 nan 0.000 0.464 161 T N 1.356 115.895 114.554 -0.025 0.000 2.901 161 T HA 0.355 4.705 4.350 0.000 0.000 0.293 161 T C 0.757 175.453 174.700 -0.007 0.000 1.084 161 T CA -0.010 62.076 62.100 -0.024 0.000 1.008 161 T CB 1.779 70.645 68.868 -0.003 0.000 1.170 161 T HN 0.833 nan 8.240 nan 0.000 0.509 162 T N -1.530 113.023 114.554 -0.002 0.000 3.122 162 T HA 0.457 4.807 4.350 0.000 0.000 0.250 162 T C 0.804 175.503 174.700 -0.001 0.000 1.067 162 T CA -0.307 61.797 62.100 0.008 0.000 0.966 162 T CB -0.134 68.753 68.868 0.032 0.000 1.002 162 T HN 0.728 nan 8.240 nan 0.000 0.542 163 A N 1.416 124.230 122.820 -0.009 0.000 2.450 163 A HA 0.304 4.624 4.320 0.000 0.000 0.255 163 A C 1.235 178.819 177.584 0.000 0.000 1.096 163 A CA -0.440 51.583 52.037 -0.023 0.000 0.778 163 A CB 0.205 19.187 19.000 -0.030 0.000 1.031 163 A HN 0.483 nan 8.150 nan 0.000 0.494 164 E N 0.781 120.981 120.200 0.001 0.000 2.152 164 E HA -0.072 4.278 4.350 0.000 0.000 0.192 164 E C 0.762 177.374 176.600 0.020 0.000 0.983 164 E CA 1.439 57.849 56.400 0.017 0.000 0.818 164 E CB 0.064 29.780 29.700 0.027 0.000 0.758 164 E HN 0.835 nan 8.360 nan 0.000 0.467 165 T N -0.586 113.970 114.554 0.004 0.000 2.856 165 T HA 0.092 4.442 4.350 0.000 0.000 0.283 165 T C 0.424 175.125 174.700 0.003 0.000 1.008 165 T CA -0.913 61.190 62.100 0.006 0.000 0.997 165 T CB 1.795 70.659 68.868 -0.007 0.000 0.992 165 T HN -0.075 nan 8.240 nan 0.000 0.454 166 D N 0.981 121.399 120.400 0.031 0.000 2.363 166 D HA -0.069 4.571 4.640 0.000 0.000 0.226 166 D C 1.005 177.175 176.300 -0.216 0.000 1.020 166 D CA 0.141 54.166 54.000 0.043 0.000 0.892 166 D CB 0.239 41.151 40.800 0.187 0.000 0.900 166 D HN 0.600 nan 8.370 nan 0.000 0.531 167 E N 1.489 121.606 120.200 -0.139 0.000 2.045 167 E HA -0.093 4.257 4.350 0.000 0.000 0.190 167 E C 1.763 178.284 176.600 -0.132 0.000 0.968 167 E CA 0.481 56.792 56.400 -0.148 0.000 0.813 167 E CB 0.098 29.778 29.700 -0.034 0.000 0.780 167 E HN 0.359 nan 8.360 nan 0.000 0.455 168 E N 0.701 120.807 120.200 -0.156 0.000 2.130 168 E HA -0.207 4.143 4.350 0.000 0.000 0.196 168 E C 1.982 178.449 176.600 -0.221 0.000 0.998 168 E CA 1.175 57.337 56.400 -0.397 0.000 0.806 168 E CB -0.139 29.219 29.700 -0.571 0.000 0.738 168 E HN 0.248 nan 8.360 nan 0.000 0.459 169 A N 1.555 124.294 122.820 -0.134 0.000 1.902 169 A HA -0.240 4.080 4.320 0.000 0.000 0.217 169 A C 2.082 179.626 177.584 -0.066 0.000 1.181 169 A CA 1.766 53.793 52.037 -0.018 0.000 0.623 169 A CB -0.462 18.647 19.000 0.183 0.000 0.818 169 A HN 0.057 nan 8.150 nan 0.000 0.443 170 R N 0.528 120.822 120.500 -0.343 0.000 2.112 170 R HA -0.169 4.171 4.340 0.000 0.000 0.242 170 R C 2.106 178.244 176.300 -0.271 0.000 1.137 170 R CA 2.411 58.209 56.100 -0.503 0.000 0.944 170 R CB -1.161 28.789 30.300 -0.583 0.000 0.857 170 R HN 0.411 nan 8.270 nan 0.000 0.435 171 A N 0.555 123.311 122.820 -0.107 0.000 1.917 171 A HA -0.169 4.151 4.320 0.000 0.000 0.219 171 A C 2.120 179.715 177.584 0.017 0.000 1.182 171 A CA 1.728 53.777 52.037 0.021 0.000 0.633 171 A CB -0.854 18.305 19.000 0.265 0.000 0.819 171 A HN 0.409 nan 8.150 nan 0.000 0.448 172 L N -0.187 121.040 121.223 0.006 0.000 1.961 172 L HA -0.104 4.236 4.340 0.000 0.000 0.210 172 L C 2.290 179.142 176.870 -0.030 0.000 1.072 172 L CA 1.958 56.815 54.840 0.027 0.000 0.749 172 L CB -0.662 41.408 42.059 0.017 0.000 0.889 172 L HN 0.402 nan 8.230 nan 0.000 0.432 173 L N -0.638 120.497 121.223 -0.148 0.000 2.275 173 L HA -0.129 4.211 4.340 0.000 0.000 0.215 173 L C 2.615 179.485 176.870 -0.000 0.000 1.119 173 L CA 0.629 55.272 54.840 -0.328 0.000 0.790 173 L CB -0.710 41.008 42.059 -0.567 0.000 0.919 173 L HN 0.396 nan 8.230 nan 0.000 0.443 174 E N 0.636 120.789 120.200 -0.079 0.000 2.023 174 E HA -0.202 4.148 4.350 0.000 0.000 0.196 174 E C 2.284 178.936 176.600 0.086 0.000 1.003 174 E CA 1.431 57.800 56.400 -0.051 0.000 0.809 174 E CB -0.213 29.406 29.700 -0.134 0.000 0.755 174 E HN 0.454 nan 8.360 nan 0.000 0.449 175 L N 0.484 121.752 121.223 0.075 0.000 1.961 175 L HA -0.197 4.143 4.340 0.000 0.000 0.210 175 L C 2.825 179.792 176.870 0.163 0.000 1.072 175 L CA 0.880 55.784 54.840 0.107 0.000 0.749 175 L CB -0.799 41.318 42.059 0.098 0.000 0.889 175 L HN 0.135 nan 8.230 nan 0.000 0.432 176 L N -0.134 121.205 121.223 0.193 0.000 2.113 176 L HA -0.303 4.037 4.340 0.000 0.000 0.221 176 L C 1.522 178.577 176.870 0.309 0.000 1.084 176 L CA 1.685 56.688 54.840 0.272 0.000 0.787 176 L CB -0.707 41.509 42.059 0.262 0.000 0.893 176 L HN 0.712 nan 8.230 nan 0.000 0.440 177 G N -3.253 105.758 108.800 0.352 0.000 2.456 177 G HA2 -0.144 3.816 3.960 0.000 0.000 0.208 177 G HA3 -0.144 3.816 3.960 0.000 0.000 0.208 177 G C -0.162 174.964 174.900 0.377 0.000 1.004 177 G CA -0.779 44.506 45.100 0.308 0.000 0.791 177 G HN 0.011 nan 8.290 nan 0.000 0.537 178 F N 3.218 123.282 119.950 0.191 0.000 2.471 178 F HA 0.376 4.903 4.527 0.000 0.000 0.365 178 F C -1.332 174.673 175.800 0.342 0.000 1.095 178 F CA -2.582 55.559 58.000 0.235 0.000 1.174 178 F CB 0.910 40.111 39.000 0.335 0.000 1.105 178 F HN -0.081 nan 8.300 nan 0.000 0.535 179 P HA 0.104 nan 4.420 nan 0.000 0.276 179 P C -0.911 176.478 177.300 0.148 0.000 1.264 179 P CA 0.114 63.351 63.100 0.228 0.000 0.769 179 P CB 0.282 32.062 31.700 0.132 0.000 0.840 180 F N 2.353 122.352 119.950 0.081 0.000 2.443 180 F HA 0.392 4.919 4.527 0.000 0.000 0.335 180 F C 1.915 177.731 175.800 0.026 0.000 1.104 180 F CA -0.823 57.227 58.000 0.084 0.000 1.013 180 F CB 1.600 40.665 39.000 0.109 0.000 1.136 180 F HN 0.236 nan 8.300 nan 0.000 0.470 181 R N 2.417 122.980 120.500 0.105 0.000 2.395 181 R HA -0.075 4.265 4.340 0.000 0.000 0.203 181 R C -0.113 176.247 176.300 0.099 0.000 1.076 181 R CA 0.545 56.669 56.100 0.040 0.000 1.059 181 R CB -0.371 29.940 30.300 0.018 0.000 0.860 181 R HN 0.597 nan 8.270 nan 0.000 0.476 182 K N 0.000 120.511 120.400 0.184 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.372 56.287 0.142 0.000 0.838 182 K CB 0.000 32.546 32.500 0.076 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543