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 1l9x_1_C DATA FIRST_RESID 7 DATA SEQUENCE AKKPIIGILM QKCRNKVMKN YGRYYIAASY VKYLESAGAR VVPVRLDLTE DATA SEQUENCE KDYEILFKSI NGILFPGGSV DLRRSDYAKV AKIFYNLSIQ SFDDGDYFPV DATA SEQUENCE WGTCLGFEEL SLLISGECLL TATDTVDVAM PLNFTGGQLH SRMFQNFPTE DATA SEQUENCE LLLSLAVEPL TANFHKWSLS VKNFTMNEKL KKFFNVLTTN TDGKIEFIST DATA SEQUENCE MEGYKYPVYG VQWHPEKAPY EWKNLDGISH APNAVKTAFY LAEFFVNEAR DATA SEQUENCE KNNHHFKSES EEEKALIYQF SPIYTGNISS FQQCYIFD 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.567 177.584 -0.028 0.000 1.274 7 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 7 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 8 K N 1.485 121.863 120.400 -0.036 0.000 2.144 8 K HA 0.504 4.825 4.320 0.002 0.000 0.270 8 K C -0.694 175.887 176.600 -0.033 0.000 1.005 8 K CA -0.012 56.252 56.287 -0.038 0.000 0.932 8 K CB 0.857 33.324 32.500 -0.056 0.000 1.021 8 K HN 0.342 nan 8.250 nan 0.000 0.462 9 K N 3.077 123.466 120.400 -0.018 0.000 2.682 9 K HA 0.203 4.525 4.320 0.002 0.000 0.189 9 K C -2.285 174.309 176.600 -0.010 0.000 1.062 9 K CA -1.432 54.850 56.287 -0.008 0.000 0.997 9 K CB 0.926 33.435 32.500 0.015 0.000 1.405 9 K HN 0.415 nan 8.250 nan 0.000 0.588 10 P HA 0.060 nan 4.420 nan 0.000 0.266 10 P C -0.426 176.835 177.300 -0.065 0.000 1.195 10 P CA 0.241 63.293 63.100 -0.080 0.000 0.768 10 P CB 0.973 32.574 31.700 -0.164 0.000 0.838 11 I N 3.713 124.263 120.570 -0.033 0.000 2.436 11 I HA 0.411 4.582 4.170 0.002 0.000 0.289 11 I C 0.255 176.348 176.117 -0.040 0.000 1.010 11 I CA -0.886 60.415 61.300 0.002 0.000 1.098 11 I CB 1.702 39.790 38.000 0.145 0.000 1.266 11 I HN 0.167 nan 8.210 nan 0.000 0.434 12 I N 4.645 125.170 120.570 -0.075 0.000 2.433 12 I HA 0.483 4.654 4.170 0.002 0.000 0.292 12 I C 0.581 176.685 176.117 -0.022 0.000 1.001 12 I CA -0.539 60.708 61.300 -0.089 0.000 1.119 12 I CB 2.094 39.998 38.000 -0.159 0.000 1.289 12 I HN 0.594 nan 8.210 nan 0.000 0.438 13 G N 6.202 115.005 108.800 0.004 0.000 2.476 13 G HA2 0.745 4.706 3.960 0.002 0.000 0.286 13 G HA3 0.745 4.706 3.960 0.002 0.000 0.286 13 G C -0.710 174.156 174.900 -0.057 0.000 1.177 13 G CA -0.409 44.674 45.100 -0.028 0.000 0.870 13 G HN 0.494 nan 8.290 nan 0.000 0.528 14 I N 0.829 121.334 120.570 -0.109 0.000 2.533 14 I HA 0.239 4.410 4.170 0.002 0.000 0.290 14 I C -0.206 175.799 176.117 -0.186 0.000 1.056 14 I CA -0.643 60.589 61.300 -0.114 0.000 1.057 14 I CB 2.252 40.191 38.000 -0.102 0.000 1.240 14 I HN 0.149 nan 8.210 nan 0.000 0.423 15 L N 5.876 126.990 121.223 -0.182 0.000 2.416 15 L HA 0.330 4.671 4.340 0.002 0.000 0.272 15 L C 0.324 177.074 176.870 -0.199 0.000 1.161 15 L CA 0.049 54.744 54.840 -0.242 0.000 0.845 15 L CB 0.597 42.431 42.059 -0.375 0.000 1.119 15 L HN 0.531 nan 8.230 nan 0.000 0.464 16 M N 2.952 122.422 119.600 -0.218 0.000 2.114 16 M HA 0.367 4.848 4.480 0.002 0.000 0.280 16 M C -0.255 176.053 176.300 0.014 0.000 1.209 16 M CA -0.108 55.093 55.300 -0.166 0.000 1.044 16 M CB 1.145 33.599 32.600 -0.242 0.000 1.404 16 M HN 0.588 nan 8.290 nan 0.000 0.499 17 Q N -0.621 119.236 119.800 0.094 0.000 2.527 17 Q HA 0.435 4.776 4.340 0.002 0.000 0.280 17 Q C -1.839 174.352 176.000 0.318 0.000 0.977 17 Q CA -1.216 54.718 55.803 0.218 0.000 0.837 17 Q CB 1.479 30.263 28.738 0.077 0.000 1.454 17 Q HN 0.469 nan 8.270 nan 0.000 0.387 18 K N 0.881 121.432 120.400 0.251 0.000 2.448 18 K HA 0.208 4.529 4.320 0.002 0.000 0.278 18 K C -0.384 176.350 176.600 0.224 0.000 1.009 18 K CA -0.222 56.119 56.287 0.090 0.000 0.995 18 K CB 0.430 32.916 32.500 -0.023 0.000 0.917 18 K HN 0.516 nan 8.250 nan 0.000 0.481 19 C N 3.079 122.486 119.300 0.178 0.000 2.676 19 C HA 0.142 4.603 4.460 0.002 0.000 0.416 19 C C 1.872 176.889 174.990 0.045 0.000 1.299 19 C CA -0.489 58.599 59.018 0.117 0.000 2.048 19 C CB -0.012 27.754 27.740 0.044 0.000 2.713 19 C HN 0.946 nan 8.230 nan 0.000 0.624 20 R N 2.112 122.617 120.500 0.008 0.000 2.412 20 R HA 0.068 4.409 4.340 0.002 0.000 0.212 20 R C 0.276 176.569 176.300 -0.012 0.000 0.878 20 R CA 0.161 56.269 56.100 0.014 0.000 1.022 20 R CB -0.836 29.487 30.300 0.039 0.000 1.265 20 R HN 0.689 nan 8.270 nan 0.000 0.620 21 N N 2.485 121.157 118.700 -0.048 0.000 2.468 21 N HA -0.051 4.690 4.740 0.002 0.000 0.265 21 N C 0.615 176.112 175.510 -0.021 0.000 1.199 21 N CA 0.196 53.217 53.050 -0.048 0.000 0.928 21 N CB 1.327 39.760 38.487 -0.090 0.000 1.059 21 N HN 0.040 nan 8.380 nan 0.000 0.467 22 K N 3.566 123.960 120.400 -0.009 0.000 2.015 22 K HA -0.185 4.136 4.320 0.002 0.000 0.220 22 K C 1.600 178.215 176.600 0.024 0.000 1.055 22 K CA 1.992 58.283 56.287 0.007 0.000 0.951 22 K CB -0.744 31.760 32.500 0.006 0.000 0.725 22 K HN 0.479 nan 8.250 nan 0.000 0.449 23 V N 0.546 120.478 119.914 0.030 0.000 2.490 23 V HA -0.231 3.890 4.120 0.002 0.000 0.250 23 V C 2.376 178.548 176.094 0.130 0.000 1.061 23 V CA 1.903 64.251 62.300 0.079 0.000 1.064 23 V CB -0.507 31.361 31.823 0.075 0.000 0.670 23 V HN 0.372 nan 8.190 nan 0.000 0.461 24 M N 0.369 119.998 119.600 0.048 0.000 2.088 24 M HA -0.253 4.228 4.480 0.002 0.000 0.256 24 M C 2.077 178.453 176.300 0.126 0.000 1.071 24 M CA 2.044 57.363 55.300 0.032 0.000 1.097 24 M CB -0.529 32.025 32.600 -0.077 0.000 1.315 24 M HN 0.106 nan 8.290 nan 0.000 0.406 25 K N 0.439 120.887 120.400 0.081 0.000 2.089 25 K HA -0.159 4.162 4.320 0.002 0.000 0.210 25 K C 1.585 178.246 176.600 0.102 0.000 1.048 25 K CA 1.789 58.121 56.287 0.075 0.000 0.926 25 K CB -0.901 31.621 32.500 0.037 0.000 0.714 25 K HN 0.462 nan 8.250 nan 0.000 0.448 26 N N -0.379 118.385 118.700 0.108 0.000 2.184 26 N HA -0.200 4.541 4.740 0.002 0.000 0.190 26 N C 1.542 177.031 175.510 -0.036 0.000 1.011 26 N CA 1.449 54.512 53.050 0.021 0.000 0.867 26 N CB -0.229 38.242 38.487 -0.027 0.000 0.993 26 N HN 0.355 nan 8.380 nan 0.000 0.433 27 Y N -0.213 120.101 120.300 0.022 0.000 2.476 27 Y HA 0.290 4.841 4.550 0.002 0.000 0.283 27 Y C 1.792 177.726 175.900 0.056 0.000 1.109 27 Y CA 0.449 58.568 58.100 0.032 0.000 1.246 27 Y CB 0.325 38.796 38.460 0.019 0.000 1.068 27 Y HN -0.003 nan 8.280 nan 0.000 0.552 28 G N -1.202 107.729 108.800 0.217 0.000 2.342 28 G HA2 0.221 4.182 3.960 0.002 0.000 0.297 28 G HA3 0.221 4.182 3.960 0.002 0.000 0.297 28 G C -0.289 174.697 174.900 0.143 0.000 1.313 28 G CA -0.660 44.555 45.100 0.191 0.000 0.830 28 G HN -0.102 nan 8.290 nan 0.000 0.506 29 R N -1.585 118.995 120.500 0.133 0.000 2.175 29 R HA 0.336 4.677 4.340 0.002 0.000 0.202 29 R C -0.181 175.997 176.300 -0.203 0.000 1.018 29 R CA 0.587 56.627 56.100 -0.101 0.000 1.029 29 R CB 0.119 30.260 30.300 -0.265 0.000 0.959 29 R HN 0.479 nan 8.270 nan 0.000 0.480 30 Y N -1.061 119.405 120.300 0.275 0.000 2.598 30 Y HA 0.402 4.953 4.550 0.002 0.000 0.340 30 Y C -0.615 175.576 175.900 0.486 0.000 1.038 30 Y CA -1.223 57.073 58.100 0.326 0.000 1.100 30 Y CB 1.339 39.937 38.460 0.230 0.000 1.281 30 Y HN 0.000 nan 8.280 nan 0.000 0.488 31 Y N -1.348 119.211 120.300 0.432 0.000 2.670 31 Y HA 0.846 5.397 4.550 0.002 0.000 0.334 31 Y C -2.194 173.882 175.900 0.294 0.000 1.185 31 Y CA -2.280 56.032 58.100 0.353 0.000 1.053 31 Y CB 1.289 39.841 38.460 0.153 0.000 1.298 31 Y HN 0.490 nan 8.280 nan 0.000 0.459 32 I N 2.494 123.151 120.570 0.147 0.000 2.548 32 I HA 0.620 4.791 4.170 0.002 0.000 0.287 32 I C -0.516 175.696 176.117 0.159 0.000 1.103 32 I CA -1.327 59.949 61.300 -0.040 0.000 1.049 32 I CB 2.026 40.091 38.000 0.108 0.000 1.232 32 I HN 0.995 nan 8.210 nan 0.000 0.429 33 A N 4.121 126.952 122.820 0.019 0.000 2.520 33 A HA 0.481 4.803 4.320 0.002 0.000 0.245 33 A C 1.341 179.027 177.584 0.170 0.000 1.072 33 A CA 0.509 52.500 52.037 -0.077 0.000 0.761 33 A CB 0.623 19.283 19.000 -0.567 0.000 1.004 33 A HN 0.987 nan 8.150 nan 0.000 0.499 34 A N 2.377 125.310 122.820 0.187 0.000 2.024 34 A HA -0.086 4.235 4.320 0.002 0.000 0.220 34 A C 2.353 180.003 177.584 0.110 0.000 1.164 34 A CA 2.160 54.359 52.037 0.270 0.000 0.643 34 A CB -0.972 18.146 19.000 0.196 0.000 0.806 34 A HN 1.615 nan 8.150 nan 0.000 0.451 35 S N -1.149 114.564 115.700 0.023 0.000 2.419 35 S HA -0.230 4.241 4.470 0.002 0.000 0.235 35 S C 1.737 176.247 174.600 -0.150 0.000 1.019 35 S CA 1.478 59.620 58.200 -0.096 0.000 0.982 35 S CB -0.866 62.312 63.200 -0.036 0.000 0.789 35 S HN 0.648 nan 8.310 nan 0.000 0.490 36 Y N 1.445 121.771 120.300 0.044 0.000 2.314 36 Y HA 0.033 4.584 4.550 0.002 0.000 0.293 36 Y C 2.712 178.657 175.900 0.075 0.000 1.129 36 Y CA 0.724 58.863 58.100 0.065 0.000 1.201 36 Y CB -0.427 38.054 38.460 0.035 0.000 0.999 36 Y HN 0.125 nan 8.280 nan 0.000 0.541 37 V N 0.320 120.327 119.914 0.155 0.000 2.307 37 V HA -0.288 3.833 4.120 0.002 0.000 0.245 37 V C 2.025 178.120 176.094 0.002 0.000 1.045 37 V CA 1.906 64.237 62.300 0.052 0.000 1.024 37 V CB -0.516 31.317 31.823 0.016 0.000 0.651 37 V HN 0.344 nan 8.190 nan 0.000 0.449 38 K N -0.813 119.518 120.400 -0.114 0.000 2.097 38 K HA -0.221 4.100 4.320 0.002 0.000 0.206 38 K C 2.189 178.678 176.600 -0.185 0.000 1.049 38 K CA 1.935 58.030 56.287 -0.321 0.000 0.933 38 K CB -0.437 31.494 32.500 -0.947 0.000 0.717 38 K HN 0.532 nan 8.250 nan 0.000 0.442 39 Y N 1.933 122.111 120.300 -0.204 0.000 2.097 39 Y HA -0.235 4.316 4.550 0.002 0.000 0.282 39 Y C 1.779 177.707 175.900 0.047 0.000 1.152 39 Y CA 1.523 59.675 58.100 0.087 0.000 1.136 39 Y CB -0.330 38.183 38.460 0.087 0.000 0.975 39 Y HN -0.080 nan 8.280 nan 0.000 0.498 40 L N -0.155 121.076 121.223 0.013 0.000 2.093 40 L HA -0.173 4.168 4.340 0.002 0.000 0.208 40 L C 2.389 179.200 176.870 -0.098 0.000 1.085 40 L CA 1.607 56.375 54.840 -0.119 0.000 0.755 40 L CB -0.601 41.449 42.059 -0.015 0.000 0.904 40 L HN 0.265 nan 8.230 nan 0.000 0.435 41 E N 0.117 120.299 120.200 -0.030 0.000 2.110 41 E HA -0.200 4.151 4.350 0.002 0.000 0.193 41 E C 2.290 178.912 176.600 0.036 0.000 0.988 41 E CA 1.499 57.901 56.400 0.003 0.000 0.804 41 E CB -0.090 29.633 29.700 0.039 0.000 0.745 41 E HN 0.531 nan 8.360 nan 0.000 0.458 42 S N 0.750 116.495 115.700 0.074 0.000 2.440 42 S HA -0.093 4.378 4.470 0.002 0.000 0.238 42 S C 1.858 176.567 174.600 0.180 0.000 1.010 42 S CA 0.953 59.255 58.200 0.171 0.000 0.972 42 S CB -0.005 63.382 63.200 0.311 0.000 0.774 42 S HN 0.239 nan 8.310 nan 0.000 0.501 43 A N 0.276 123.096 122.820 -0.001 0.000 2.379 43 A HA 0.634 4.955 4.320 0.002 0.000 0.236 43 A C 1.396 178.934 177.584 -0.076 0.000 1.272 43 A CA 0.169 52.148 52.037 -0.096 0.000 0.886 43 A CB -0.938 17.850 19.000 -0.354 0.000 0.962 43 A HN 1.554 nan 8.150 nan 0.000 0.504 44 G N -1.653 107.134 108.800 -0.022 0.000 2.171 44 G HA2 0.197 4.159 3.960 0.002 0.000 0.238 44 G HA3 0.197 4.159 3.960 0.002 0.000 0.238 44 G C 0.164 175.027 174.900 -0.062 0.000 1.039 44 G CA 0.253 45.337 45.100 -0.027 0.000 0.759 44 G HN 1.646 nan 8.290 nan 0.000 0.501 45 A N -0.698 122.075 122.820 -0.077 0.000 2.384 45 A HA 0.963 5.285 4.320 0.002 0.000 0.312 45 A C 0.235 177.780 177.584 -0.064 0.000 1.113 45 A CA -0.678 51.300 52.037 -0.098 0.000 0.779 45 A CB 1.298 20.196 19.000 -0.170 0.000 1.307 45 A HN 0.451 nan 8.150 nan 0.000 0.436 46 R N -0.349 120.109 120.500 -0.070 0.000 2.720 46 R HA 0.695 5.036 4.340 0.002 0.000 0.272 46 R C -1.254 174.965 176.300 -0.135 0.000 0.991 46 R CA -0.624 55.412 56.100 -0.106 0.000 1.010 46 R CB 1.964 32.213 30.300 -0.084 0.000 1.141 46 R HN 0.463 nan 8.270 nan 0.000 0.494 47 V N 1.820 121.608 119.914 -0.210 0.000 2.680 47 V HA 0.416 4.537 4.120 0.002 0.000 0.309 47 V C -0.659 175.340 176.094 -0.159 0.000 1.052 47 V CA -0.794 61.409 62.300 -0.161 0.000 0.908 47 V CB 2.135 33.861 31.823 -0.162 0.000 1.001 47 V HN 0.400 nan 8.190 nan 0.000 0.431 48 V N 6.208 126.071 119.914 -0.086 0.000 2.444 48 V HA 0.429 4.550 4.120 0.002 0.000 0.294 48 V C -2.332 173.687 176.094 -0.125 0.000 1.022 48 V CA -1.779 60.490 62.300 -0.051 0.000 0.850 48 V CB 2.401 34.281 31.823 0.096 0.000 0.992 48 V HN 0.756 nan 8.190 nan 0.000 0.426 49 P HA 0.202 nan 4.420 nan 0.000 0.276 49 P C -0.699 176.387 177.300 -0.357 0.000 1.243 49 P CA -0.035 62.820 63.100 -0.408 0.000 0.768 49 P CB 1.480 32.743 31.700 -0.729 0.000 0.856 50 V N 5.752 125.482 119.914 -0.307 0.000 2.350 50 V HA 0.260 4.382 4.120 0.002 0.000 0.276 50 V C 1.204 177.154 176.094 -0.241 0.000 1.028 50 V CA -0.580 61.609 62.300 -0.184 0.000 0.860 50 V CB 0.551 32.279 31.823 -0.157 0.000 0.990 50 V HN 0.489 nan 8.190 nan 0.000 0.453 51 R N 3.622 124.002 120.500 -0.199 0.000 2.679 51 R HA 0.371 4.712 4.340 0.002 0.000 0.269 51 R C 0.577 176.829 176.300 -0.081 0.000 1.076 51 R CA -0.364 55.569 56.100 -0.277 0.000 1.160 51 R CB 0.683 30.831 30.300 -0.253 0.000 1.054 51 R HN 0.620 nan 8.270 nan 0.000 0.507 52 L N 1.115 122.209 121.223 -0.214 0.000 2.640 52 L HA 0.084 4.425 4.340 0.002 0.000 0.230 52 L C 0.318 177.245 176.870 0.094 0.000 1.123 52 L CA 0.164 54.997 54.840 -0.011 0.000 0.900 52 L CB -0.041 42.003 42.059 -0.025 0.000 1.146 52 L HN 0.670 nan 8.230 nan 0.000 0.484 53 D N -0.494 119.915 120.400 0.014 0.000 2.593 53 D HA 0.186 4.827 4.640 0.002 0.000 0.241 53 D C 0.331 176.618 176.300 -0.022 0.000 1.257 53 D CA -0.137 53.886 54.000 0.039 0.000 0.828 53 D CB -0.059 40.760 40.800 0.031 0.000 1.049 53 D HN 0.103 nan 8.370 nan 0.000 0.490 54 L N 0.372 121.525 121.223 -0.117 0.000 2.469 54 L HA 0.442 4.784 4.340 0.002 0.000 0.253 54 L C 1.104 177.778 176.870 -0.326 0.000 1.143 54 L CA -0.873 53.723 54.840 -0.407 0.000 0.804 54 L CB 0.945 42.435 42.059 -0.948 0.000 1.214 54 L HN 0.033 nan 8.230 nan 0.000 0.476 55 T N -3.472 110.897 114.554 -0.307 0.000 2.874 55 T HA 0.104 4.455 4.350 0.002 0.000 0.281 55 T C 0.744 175.368 174.700 -0.126 0.000 0.994 55 T CA -0.580 61.434 62.100 -0.144 0.000 1.015 55 T CB 1.670 70.474 68.868 -0.106 0.000 1.028 55 T HN 0.635 nan 8.240 nan 0.000 0.523 56 E N 0.930 121.131 120.200 0.002 0.000 2.097 56 E HA -0.208 4.143 4.350 0.002 0.000 0.196 56 E C 2.019 178.599 176.600 -0.032 0.000 1.000 56 E CA 1.816 58.241 56.400 0.042 0.000 0.804 56 E CB -0.300 29.398 29.700 -0.004 0.000 0.740 56 E HN 0.795 nan 8.360 nan 0.000 0.454 57 K N -0.084 120.274 120.400 -0.070 0.000 2.057 57 K HA -0.178 4.143 4.320 0.002 0.000 0.207 57 K C 1.483 178.018 176.600 -0.108 0.000 1.049 57 K CA 1.716 57.953 56.287 -0.083 0.000 0.931 57 K CB -0.136 32.320 32.500 -0.073 0.000 0.714 57 K HN 0.151 nan 8.250 nan 0.000 0.440 58 D N -0.098 120.201 120.400 -0.168 0.000 2.117 58 D HA -0.174 4.467 4.640 0.002 0.000 0.197 58 D C 1.850 178.033 176.300 -0.195 0.000 0.987 58 D CA 1.331 55.203 54.000 -0.215 0.000 0.829 58 D CB -0.373 40.227 40.800 -0.332 0.000 0.961 58 D HN 0.377 nan 8.370 nan 0.000 0.460 59 Y N 1.406 121.652 120.300 -0.091 0.000 2.242 59 Y HA -0.106 4.445 4.550 0.002 0.000 0.291 59 Y C 2.511 178.260 175.900 -0.253 0.000 1.137 59 Y CA 0.711 58.711 58.100 -0.168 0.000 1.181 59 Y CB 0.033 38.330 38.460 -0.272 0.000 0.989 59 Y HN 0.001 nan 8.280 nan 0.000 0.527 60 E N 0.268 120.421 120.200 -0.079 0.000 2.106 60 E HA -0.187 4.164 4.350 0.002 0.000 0.192 60 E C 2.041 178.612 176.600 -0.049 0.000 0.984 60 E CA 1.257 57.587 56.400 -0.116 0.000 0.806 60 E CB -0.155 29.469 29.700 -0.127 0.000 0.750 60 E HN 0.523 nan 8.360 nan 0.000 0.458 61 I N 0.971 121.501 120.570 -0.066 0.000 2.252 61 I HA -0.244 3.928 4.170 0.002 0.000 0.245 61 I C 2.484 178.538 176.117 -0.105 0.000 1.102 61 I CA 0.702 61.948 61.300 -0.091 0.000 1.385 61 I CB -0.119 37.829 38.000 -0.087 0.000 1.064 61 I HN 0.163 nan 8.210 nan 0.000 0.414 62 L N 0.045 121.254 121.223 -0.022 0.000 2.017 62 L HA -0.258 4.083 4.340 0.002 0.000 0.208 62 L C 2.617 179.545 176.870 0.097 0.000 1.073 62 L CA 1.628 56.491 54.840 0.039 0.000 0.745 62 L CB -0.343 41.868 42.059 0.253 0.000 0.894 62 L HN 0.193 nan 8.230 nan 0.000 0.432 63 F N 1.119 121.049 119.950 -0.032 0.000 2.095 63 F HA -0.290 4.238 4.527 0.002 0.000 0.298 63 F C 2.352 178.117 175.800 -0.058 0.000 1.104 63 F CA 1.830 59.785 58.000 -0.075 0.000 1.232 63 F CB -0.145 38.609 39.000 -0.410 0.000 0.987 63 F HN -0.076 nan 8.300 nan 0.000 0.475 64 K N -0.415 119.878 120.400 -0.178 0.000 2.365 64 K HA -0.041 4.280 4.320 0.002 0.000 0.199 64 K C 2.054 178.364 176.600 -0.483 0.000 1.045 64 K CA 1.082 57.064 56.287 -0.508 0.000 0.962 64 K CB -0.099 32.201 32.500 -0.334 0.000 0.759 64 K HN 0.221 nan 8.250 nan 0.000 0.469 65 S N 1.045 116.512 115.700 -0.390 0.000 2.404 65 S HA 0.086 4.557 4.470 0.002 0.000 0.223 65 S C 1.141 175.528 174.600 -0.354 0.000 1.040 65 S CA 0.103 57.922 58.200 -0.634 0.000 0.957 65 S CB -0.066 62.331 63.200 -1.339 0.000 0.826 65 S HN 0.307 nan 8.310 nan 0.000 0.491 66 I N -0.006 120.509 120.570 -0.091 0.000 2.970 66 I HA 0.414 4.585 4.170 0.002 0.000 0.310 66 I C 0.069 176.316 176.117 0.218 0.000 1.010 66 I CA -0.606 60.778 61.300 0.140 0.000 1.228 66 I CB 0.686 38.816 38.000 0.216 0.000 1.433 66 I HN -0.106 nan 8.210 nan 0.000 0.573 67 N N 0.942 119.653 118.700 0.019 0.000 2.254 67 N HA 0.404 5.146 4.740 0.002 0.000 0.190 67 N C 0.080 175.175 175.510 -0.692 0.000 1.107 67 N CA 0.079 52.991 53.050 -0.230 0.000 0.869 67 N CB 1.055 39.425 38.487 -0.195 0.000 0.983 67 N HN 0.906 nan 8.380 nan 0.000 0.487 68 G N -0.139 108.207 108.800 -0.757 0.000 2.451 68 G HA2 0.532 4.493 3.960 0.002 0.000 0.292 68 G HA3 0.532 4.493 3.960 0.002 0.000 0.292 68 G C -2.214 172.480 174.900 -0.343 0.000 1.427 68 G CA -0.532 43.931 45.100 -1.062 0.000 0.792 68 G HN 0.004 nan 8.290 nan 0.000 0.498 69 I N -0.417 120.132 120.570 -0.035 0.000 2.722 69 I HA 0.776 4.948 4.170 0.002 0.000 0.295 69 I C -1.418 174.744 176.117 0.074 0.000 1.161 69 I CA -1.007 60.353 61.300 0.099 0.000 1.032 69 I CB 2.098 40.197 38.000 0.165 0.000 1.244 69 I HN 0.655 nan 8.210 nan 0.000 0.421 70 L N 7.157 128.408 121.223 0.047 0.000 2.362 70 L HA 0.615 4.956 4.340 0.002 0.000 0.275 70 L C -1.578 175.350 176.870 0.097 0.000 0.998 70 L CA -0.357 54.487 54.840 0.008 0.000 0.820 70 L CB 1.211 43.336 42.059 0.110 0.000 1.270 70 L HN 0.518 nan 8.230 nan 0.000 0.415 71 F N 6.775 126.710 119.950 -0.026 0.000 2.313 71 F HA 0.395 4.923 4.527 0.002 0.000 0.369 71 F C -1.832 173.963 175.800 -0.008 0.000 1.109 71 F CA -2.237 55.719 58.000 -0.072 0.000 1.132 71 F CB 0.960 39.933 39.000 -0.046 0.000 1.291 71 F HN 0.364 nan 8.300 nan 0.000 0.496 72 P HA 0.139 nan 4.420 nan 0.000 0.275 72 P C 0.238 177.512 177.300 -0.043 0.000 1.266 72 P CA -0.111 62.771 63.100 -0.363 0.000 0.793 72 P CB 0.946 32.016 31.700 -1.049 0.000 1.074 73 G N -1.638 107.199 108.800 0.062 0.000 2.651 73 G HA2 0.511 4.472 3.960 0.002 0.000 0.260 73 G HA3 0.511 4.472 3.960 0.002 0.000 0.260 73 G C 0.017 175.029 174.900 0.186 0.000 1.216 73 G CA 0.072 45.345 45.100 0.288 0.000 0.913 73 G HN 0.819 nan 8.290 nan 0.000 0.535 74 G N -1.955 106.960 108.800 0.191 0.000 2.324 74 G HA2 0.484 4.445 3.960 0.002 0.000 0.293 74 G HA3 0.484 4.445 3.960 0.002 0.000 0.293 74 G C 0.064 175.021 174.900 0.095 0.000 1.297 74 G CA 0.670 45.855 45.100 0.141 0.000 0.853 74 G HN 1.543 nan 8.290 nan 0.000 0.535 75 S N -1.318 114.429 115.700 0.078 0.000 2.846 75 S HA 0.467 4.938 4.470 0.002 0.000 0.249 75 S C 0.824 175.429 174.600 0.009 0.000 1.028 75 S CA 0.656 58.897 58.200 0.070 0.000 1.043 75 S CB -0.118 63.149 63.200 0.111 0.000 0.990 75 S HN 1.958 nan 8.310 nan 0.000 0.564 76 V N -0.486 119.386 119.914 -0.070 0.000 3.185 76 V HA 0.390 4.511 4.120 0.002 0.000 0.305 76 V C 0.428 176.461 176.094 -0.101 0.000 1.090 76 V CA -0.810 61.442 62.300 -0.080 0.000 1.107 76 V CB 0.409 32.164 31.823 -0.113 0.000 1.061 76 V HN 0.369 nan 8.190 nan 0.000 0.480 77 D N 0.795 121.156 120.400 -0.065 0.000 2.414 77 D HA 0.117 4.759 4.640 0.002 0.000 0.242 77 D C 0.761 177.015 176.300 -0.076 0.000 1.129 77 D CA 0.020 53.977 54.000 -0.072 0.000 0.885 77 D CB 1.384 42.155 40.800 -0.048 0.000 1.198 77 D HN 0.648 nan 8.370 nan 0.000 0.437 78 L N 2.845 124.012 121.223 -0.094 0.000 2.558 78 L HA 0.052 4.393 4.340 0.002 0.000 0.225 78 L C 1.444 178.277 176.870 -0.062 0.000 1.128 78 L CA 0.266 55.064 54.840 -0.070 0.000 0.868 78 L CB 0.052 42.054 42.059 -0.094 0.000 1.006 78 L HN 0.181 nan 8.230 nan 0.000 0.454 79 R N 0.040 120.500 120.500 -0.066 0.000 2.688 79 R HA 0.174 4.516 4.340 0.002 0.000 0.396 79 R C 0.531 176.805 176.300 -0.044 0.000 1.081 79 R CA 0.028 56.092 56.100 -0.061 0.000 1.093 79 R CB -0.115 30.140 30.300 -0.076 0.000 1.338 79 R HN 0.136 nan 8.270 nan 0.000 0.613 80 R N -1.760 118.723 120.500 -0.028 0.000 2.273 80 R HA 0.092 4.433 4.340 0.002 0.000 0.117 80 R C -0.585 175.719 176.300 0.006 0.000 0.876 80 R CA 0.679 56.770 56.100 -0.015 0.000 2.412 80 R CB -0.260 30.029 30.300 -0.018 0.000 1.475 80 R HN 0.199 nan 8.270 nan 0.000 0.504 81 S N 0.417 116.126 115.700 0.015 0.000 2.584 81 S HA 0.107 4.578 4.470 0.002 0.000 0.270 81 S C 0.403 175.044 174.600 0.069 0.000 1.346 81 S CA -0.130 58.100 58.200 0.050 0.000 1.018 81 S CB 1.088 64.321 63.200 0.056 0.000 0.899 81 S HN 0.197 nan 8.310 nan 0.000 0.542 82 D N 0.153 120.612 120.400 0.100 0.000 2.264 82 D HA -0.085 4.556 4.640 0.002 0.000 0.208 82 D C 1.353 177.690 176.300 0.062 0.000 0.966 82 D CA 1.099 55.152 54.000 0.087 0.000 0.864 82 D CB -0.300 40.586 40.800 0.143 0.000 0.933 82 D HN 0.796 nan 8.370 nan 0.000 0.499 83 Y N 1.957 122.228 120.300 -0.048 0.000 2.097 83 Y HA -0.256 4.295 4.550 0.002 0.000 0.282 83 Y C 2.384 178.160 175.900 -0.207 0.000 1.152 83 Y CA 2.167 60.193 58.100 -0.123 0.000 1.136 83 Y CB -0.167 38.233 38.460 -0.100 0.000 0.975 83 Y HN -0.048 nan 8.280 nan 0.000 0.498 84 A N 0.371 123.264 122.820 0.121 0.000 1.933 84 A HA -0.181 4.140 4.320 0.002 0.000 0.218 84 A C 2.146 179.638 177.584 -0.153 0.000 1.175 84 A CA 1.886 53.901 52.037 -0.038 0.000 0.628 84 A CB -0.556 18.449 19.000 0.008 0.000 0.814 84 A HN 0.569 nan 8.150 nan 0.000 0.444 85 K N -0.489 119.848 120.400 -0.106 0.000 2.057 85 K HA -0.067 4.254 4.320 0.002 0.000 0.207 85 K C 1.802 178.289 176.600 -0.188 0.000 1.049 85 K CA 1.503 57.722 56.287 -0.113 0.000 0.931 85 K CB -0.312 32.153 32.500 -0.058 0.000 0.714 85 K HN 0.313 nan 8.250 nan 0.000 0.440 86 V N 1.146 120.906 119.914 -0.256 0.000 2.453 86 V HA -0.164 3.957 4.120 0.002 0.000 0.247 86 V C 2.280 178.191 176.094 -0.305 0.000 1.048 86 V CA 1.771 63.852 62.300 -0.365 0.000 1.049 86 V CB -0.528 31.053 31.823 -0.403 0.000 0.672 86 V HN 0.325 nan 8.190 nan 0.000 0.457 87 A N 0.164 122.664 122.820 -0.534 0.000 1.902 87 A HA -0.271 4.050 4.320 0.002 0.000 0.217 87 A C 2.332 179.772 177.584 -0.239 0.000 1.181 87 A CA 2.232 53.778 52.037 -0.819 0.000 0.623 87 A CB -0.467 17.697 19.000 -1.393 0.000 0.818 87 A HN 0.520 nan 8.150 nan 0.000 0.443 88 K N -0.272 120.016 120.400 -0.187 0.000 2.057 88 K HA -0.092 4.229 4.320 0.002 0.000 0.207 88 K C 1.801 178.399 176.600 -0.003 0.000 1.049 88 K CA 1.516 57.778 56.287 -0.041 0.000 0.931 88 K CB -0.322 32.127 32.500 -0.084 0.000 0.714 88 K HN 0.516 nan 8.250 nan 0.000 0.440 89 I N 0.178 120.684 120.570 -0.107 0.000 2.127 89 I HA -0.282 3.889 4.170 0.002 0.000 0.241 89 I C 1.951 177.921 176.117 -0.246 0.000 1.075 89 I CA 1.411 62.583 61.300 -0.214 0.000 1.334 89 I CB -0.296 37.490 38.000 -0.358 0.000 1.040 89 I HN 0.113 nan 8.210 nan 0.000 0.405 90 F N -0.300 119.581 119.950 -0.116 0.000 2.186 90 F HA -0.249 4.279 4.527 0.002 0.000 0.299 90 F C 2.494 178.344 175.800 0.082 0.000 1.090 90 F CA 1.583 59.589 58.000 0.010 0.000 1.307 90 F CB -0.754 38.407 39.000 0.267 0.000 1.019 90 F HN 0.047 nan 8.300 nan 0.000 0.489 91 Y N 1.360 121.815 120.300 0.257 0.000 2.114 91 Y HA -0.270 4.282 4.550 0.002 0.000 0.284 91 Y C 2.298 178.185 175.900 -0.021 0.000 1.143 91 Y CA 1.831 60.031 58.100 0.166 0.000 1.135 91 Y CB -0.803 37.735 38.460 0.131 0.000 0.980 91 Y HN -0.070 nan 8.280 nan 0.000 0.499 92 N N 0.546 119.127 118.700 -0.199 0.000 2.120 92 N HA -0.184 4.558 4.740 0.002 0.000 0.188 92 N C 1.962 177.226 175.510 -0.410 0.000 1.024 92 N CA 1.761 54.608 53.050 -0.339 0.000 0.852 92 N CB -0.605 37.770 38.487 -0.185 0.000 1.003 92 N HN 0.431 nan 8.380 nan 0.000 0.424 93 L N 0.850 121.763 121.223 -0.516 0.000 2.131 93 L HA -0.136 4.205 4.340 0.002 0.000 0.210 93 L C 2.457 178.929 176.870 -0.663 0.000 1.092 93 L CA 1.168 55.501 54.840 -0.845 0.000 0.759 93 L CB -0.472 40.621 42.059 -1.611 0.000 0.903 93 L HN 0.254 nan 8.230 nan 0.000 0.435 94 S N -0.225 115.282 115.700 -0.323 0.000 2.387 94 S HA -0.111 4.360 4.470 0.002 0.000 0.226 94 S C 1.958 176.588 174.600 0.050 0.000 1.026 94 S CA 0.550 58.825 58.200 0.125 0.000 0.972 94 S CB -0.293 63.116 63.200 0.349 0.000 0.814 94 S HN 0.207 nan 8.310 nan 0.000 0.477 95 I N 2.357 122.776 120.570 -0.253 0.000 2.202 95 I HA -0.119 4.052 4.170 0.002 0.000 0.242 95 I C 2.838 178.955 176.117 0.000 0.000 1.091 95 I CA 1.346 62.478 61.300 -0.279 0.000 1.368 95 I CB -1.627 35.997 38.000 -0.627 0.000 1.058 95 I HN 0.470 nan 8.210 nan 0.000 0.410 96 Q N 0.569 120.316 119.800 -0.088 0.000 2.084 96 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 96 Q C 2.397 178.444 176.000 0.078 0.000 0.978 96 Q CA 2.203 57.993 55.803 -0.023 0.000 0.844 96 Q CB -0.198 28.470 28.738 -0.117 0.000 0.898 96 Q HN 0.614 nan 8.270 nan 0.000 0.426 97 S N 0.298 116.070 115.700 0.120 0.000 2.368 97 S HA -0.181 4.290 4.470 0.002 0.000 0.225 97 S C 1.784 176.539 174.600 0.259 0.000 1.030 97 S CA 0.833 59.174 58.200 0.235 0.000 0.999 97 S CB -0.669 62.795 63.200 0.440 0.000 0.844 97 S HN 0.411 nan 8.310 nan 0.000 0.459 98 F N 3.164 123.225 119.950 0.184 0.000 2.095 98 F HA -0.103 4.425 4.527 0.002 0.000 0.298 98 F C 1.759 177.641 175.800 0.138 0.000 1.104 98 F CA 1.994 60.099 58.000 0.175 0.000 1.232 98 F CB -0.412 38.731 39.000 0.238 0.000 0.987 98 F HN 0.124 nan 8.300 nan 0.000 0.475 99 D N -0.053 120.576 120.400 0.382 0.000 2.263 99 D HA -0.136 4.505 4.640 0.002 0.000 0.208 99 D C 1.154 177.500 176.300 0.077 0.000 0.971 99 D CA 1.097 55.236 54.000 0.231 0.000 0.867 99 D CB -0.394 40.541 40.800 0.225 0.000 0.929 99 D HN 0.408 nan 8.370 nan 0.000 0.492 100 D N -0.850 119.589 120.400 0.065 0.000 2.342 100 D HA 0.193 4.834 4.640 0.002 0.000 0.221 100 D C 1.399 177.700 176.300 0.001 0.000 1.101 100 D CA 0.221 54.241 54.000 0.033 0.000 0.837 100 D CB 0.710 41.541 40.800 0.051 0.000 0.938 100 D HN 0.215 nan 8.370 nan 0.000 0.508 101 G N 1.276 110.035 108.800 -0.067 0.000 2.157 101 G HA2 -0.232 3.730 3.960 0.002 0.000 0.248 101 G HA3 -0.232 3.730 3.960 0.002 0.000 0.248 101 G C 0.162 175.035 174.900 -0.045 0.000 0.979 101 G CA 0.013 45.051 45.100 -0.102 0.000 0.650 101 G HN 0.327 nan 8.290 nan 0.000 0.529 102 D N -0.889 119.529 120.400 0.030 0.000 2.432 102 D HA 0.638 5.279 4.640 0.002 0.000 0.258 102 D C -0.582 175.840 176.300 0.203 0.000 1.146 102 D CA -0.429 53.662 54.000 0.153 0.000 1.015 102 D CB 0.962 41.921 40.800 0.265 0.000 1.107 102 D HN 0.133 nan 8.370 nan 0.000 0.529 103 Y N 1.398 121.771 120.300 0.122 0.000 2.359 103 Y HA 0.328 4.880 4.550 0.002 0.000 0.336 103 Y C -1.813 174.199 175.900 0.187 0.000 1.098 103 Y CA -0.884 57.335 58.100 0.198 0.000 1.272 103 Y CB 0.604 39.121 38.460 0.096 0.000 1.112 103 Y HN 0.175 nan 8.280 nan 0.000 0.481 104 F N 9.346 129.334 119.950 0.063 0.000 2.434 104 F HA 0.625 5.153 4.527 0.002 0.000 0.355 104 F C -2.539 173.307 175.800 0.077 0.000 1.115 104 F CA -2.550 55.461 58.000 0.018 0.000 1.010 104 F CB 1.405 40.449 39.000 0.073 0.000 1.234 104 F HN 0.226 nan 8.300 nan 0.000 0.439 105 P HA 0.224 nan 4.420 nan 0.000 0.279 105 P C -1.281 176.163 177.300 0.240 0.000 1.239 105 P CA -0.156 63.039 63.100 0.158 0.000 0.789 105 P CB 2.264 34.144 31.700 0.299 0.000 0.933 106 V N 4.081 124.185 119.914 0.316 0.000 2.540 106 V HA 0.385 4.506 4.120 0.002 0.000 0.302 106 V C -0.582 175.517 176.094 0.007 0.000 1.035 106 V CA -0.452 61.908 62.300 0.099 0.000 0.873 106 V CB 2.363 34.202 31.823 0.026 0.000 0.992 106 V HN 0.680 nan 8.190 nan 0.000 0.428 107 W N 4.015 125.025 121.300 -0.483 0.000 2.600 107 W HA 0.753 5.414 4.660 0.002 0.000 0.325 107 W C -0.238 176.028 176.519 -0.421 0.000 1.034 107 W CA -0.765 56.245 57.345 -0.558 0.000 1.226 107 W CB 2.160 30.859 29.460 -1.268 0.000 1.379 107 W HN 0.728 nan 8.180 nan 0.000 0.466 108 G N 2.619 111.116 108.800 -0.505 0.000 2.478 108 G HA2 0.523 4.484 3.960 0.002 0.000 0.317 108 G HA3 0.523 4.484 3.960 0.002 0.000 0.317 108 G C -1.352 173.477 174.900 -0.118 0.000 1.259 108 G CA -0.277 44.742 45.100 -0.135 0.000 0.933 108 G HN 0.211 nan 8.290 nan 0.000 0.478 109 T N 1.770 116.391 114.554 0.111 0.000 2.786 109 T HA 0.385 4.736 4.350 0.002 0.000 0.283 109 T C 0.680 175.377 174.700 -0.006 0.000 0.992 109 T CA 0.366 62.499 62.100 0.056 0.000 0.954 109 T CB 1.051 70.049 68.868 0.216 0.000 0.934 109 T HN 1.135 nan 8.240 nan 0.000 0.440 110 C N 3.633 122.843 119.300 -0.151 0.000 5.873 110 C HA -0.287 4.174 4.460 0.002 0.000 0.327 110 C C 2.187 177.224 174.990 0.078 0.000 2.428 110 C CA 1.605 60.551 59.018 -0.120 0.000 2.193 110 C CB -1.619 26.037 27.740 -0.139 0.000 3.236 110 C HN 0.942 nan 8.230 nan 0.000 0.269 111 L N 2.153 123.443 121.223 0.112 0.000 2.081 111 L HA 0.120 4.461 4.340 0.002 0.000 0.212 111 L C 2.379 179.338 176.870 0.148 0.000 1.080 111 L CA 3.376 58.267 54.840 0.085 0.000 0.754 111 L CB -1.148 40.887 42.059 -0.041 0.000 0.893 111 L HN 0.809 nan 8.230 nan 0.000 0.433 112 G N -1.389 107.544 108.800 0.221 0.000 2.422 112 G HA2 -0.349 3.612 3.960 0.002 0.000 0.218 112 G HA3 -0.349 3.612 3.960 0.002 0.000 0.218 112 G C 1.565 176.588 174.900 0.205 0.000 1.146 112 G CA 0.808 46.101 45.100 0.322 0.000 0.769 112 G HN 0.517 nan 8.290 nan 0.000 0.547 113 F N 1.454 121.376 119.950 -0.048 0.000 2.146 113 F HA 0.012 4.540 4.527 0.002 0.000 0.298 113 F C 2.629 178.365 175.800 -0.106 0.000 1.096 113 F CA 1.898 59.810 58.000 -0.147 0.000 1.275 113 F CB 0.012 38.886 39.000 -0.210 0.000 1.008 113 F HN 0.240 nan 8.300 nan 0.000 0.480 114 E N -0.171 120.151 120.200 0.205 0.000 2.110 114 E HA -0.258 4.093 4.350 0.002 0.000 0.193 114 E C 1.963 178.530 176.600 -0.054 0.000 0.988 114 E CA 1.247 57.696 56.400 0.082 0.000 0.804 114 E CB -0.224 29.550 29.700 0.123 0.000 0.745 114 E HN 0.397 nan 8.360 nan 0.000 0.458 115 E N 1.243 121.440 120.200 -0.005 0.000 2.106 115 E HA -0.140 4.211 4.350 0.002 0.000 0.192 115 E C 1.878 178.398 176.600 -0.133 0.000 0.984 115 E CA 0.914 57.293 56.400 -0.036 0.000 0.806 115 E CB -0.190 29.543 29.700 0.055 0.000 0.750 115 E HN 0.223 nan 8.360 nan 0.000 0.458 116 L N -0.007 121.125 121.223 -0.152 0.000 2.083 116 L HA -0.136 4.205 4.340 0.002 0.000 0.209 116 L C 2.613 179.296 176.870 -0.312 0.000 1.083 116 L CA 1.324 56.013 54.840 -0.252 0.000 0.752 116 L CB -0.614 41.292 42.059 -0.255 0.000 0.899 116 L HN 0.184 nan 8.230 nan 0.000 0.433 117 S N 0.294 115.778 115.700 -0.360 0.000 2.368 117 S HA -0.198 4.273 4.470 0.002 0.000 0.225 117 S C 1.921 176.405 174.600 -0.194 0.000 1.030 117 S CA 1.397 59.433 58.200 -0.274 0.000 0.999 117 S CB -0.178 62.875 63.200 -0.244 0.000 0.844 117 S HN 0.312 nan 8.310 nan 0.000 0.459 118 L N 1.394 122.503 121.223 -0.191 0.000 2.056 118 L HA 0.154 4.495 4.340 0.002 0.000 0.207 118 L C 2.096 178.833 176.870 -0.223 0.000 1.078 118 L CA 1.592 56.328 54.840 -0.173 0.000 0.749 118 L CB -0.636 41.335 42.059 -0.148 0.000 0.901 118 L HN 0.371 nan 8.230 nan 0.000 0.433 119 L N -1.092 119.940 121.223 -0.317 0.000 2.046 119 L HA -0.215 4.126 4.340 0.002 0.000 0.208 119 L C 2.419 179.003 176.870 -0.477 0.000 1.077 119 L CA 1.162 55.725 54.840 -0.462 0.000 0.747 119 L CB -0.443 41.127 42.059 -0.815 0.000 0.896 119 L HN 0.259 nan 8.230 nan 0.000 0.432 120 I N -0.596 119.676 120.570 -0.497 0.000 2.333 120 I HA -0.214 3.957 4.170 0.002 0.000 0.246 120 I C 2.724 178.683 176.117 -0.265 0.000 1.106 120 I CA 1.570 62.584 61.300 -0.477 0.000 1.411 120 I CB -0.407 37.211 38.000 -0.636 0.000 1.082 120 I HN 0.249 nan 8.210 nan 0.000 0.420 121 S N -0.165 115.419 115.700 -0.192 0.000 2.446 121 S HA 0.174 4.645 4.470 0.002 0.000 0.225 121 S C 1.909 176.441 174.600 -0.113 0.000 1.016 121 S CA 0.500 58.622 58.200 -0.130 0.000 0.943 121 S CB -0.264 62.876 63.200 -0.101 0.000 0.786 121 S HN 0.561 nan 8.310 nan 0.000 0.508 122 G N 0.585 109.308 108.800 -0.129 0.000 2.162 122 G HA2 -0.221 3.741 3.960 0.002 0.000 0.260 122 G HA3 -0.221 3.741 3.960 0.002 0.000 0.260 122 G C -0.190 174.657 174.900 -0.088 0.000 0.976 122 G CA 0.482 45.519 45.100 -0.105 0.000 0.655 122 G HN 0.646 nan 8.290 nan 0.000 0.533 123 E N -1.551 118.596 120.200 -0.089 0.000 2.416 123 E HA 0.548 4.899 4.350 0.002 0.000 0.273 123 E C -0.699 175.853 176.600 -0.080 0.000 0.935 123 E CA -0.825 55.530 56.400 -0.075 0.000 0.784 123 E CB 1.694 31.359 29.700 -0.058 0.000 1.301 123 E HN 0.144 nan 8.360 nan 0.000 0.454 124 C N 2.100 121.354 119.300 -0.077 0.000 2.200 124 C HA 0.328 4.789 4.460 0.002 0.000 0.328 124 C C 0.838 175.793 174.990 -0.058 0.000 1.148 124 C CA -0.345 58.619 59.018 -0.091 0.000 1.624 124 C CB -1.451 26.217 27.740 -0.120 0.000 2.167 124 C HN 0.520 nan 8.230 nan 0.000 0.484 125 L N 3.352 124.556 121.223 -0.031 0.000 3.066 125 L HA 0.286 4.627 4.340 0.002 0.000 0.265 125 L C 0.240 177.149 176.870 0.065 0.000 1.232 125 L CA 0.171 55.021 54.840 0.017 0.000 1.031 125 L CB -0.357 41.719 42.059 0.028 0.000 1.379 125 L HN 0.580 nan 8.230 nan 0.000 0.563 126 L N -0.160 121.093 121.223 0.051 0.000 2.439 126 L HA 0.415 4.756 4.340 0.002 0.000 0.261 126 L C 0.171 177.210 176.870 0.281 0.000 1.153 126 L CA 0.109 55.043 54.840 0.157 0.000 0.808 126 L CB 1.096 43.226 42.059 0.119 0.000 1.126 126 L HN 0.010 nan 8.230 nan 0.000 0.460 127 T N 0.634 115.409 114.554 0.367 0.000 2.893 127 T HA 0.539 4.890 4.350 0.002 0.000 0.291 127 T C -0.257 174.585 174.700 0.236 0.000 1.028 127 T CA -0.553 61.740 62.100 0.323 0.000 0.995 127 T CB 1.870 70.836 68.868 0.163 0.000 1.051 127 T HN 0.678 nan 8.240 nan 0.000 0.470 128 A N 2.697 125.478 122.820 -0.064 0.000 2.450 128 A HA 0.591 4.912 4.320 0.002 0.000 0.255 128 A C 0.669 178.049 177.584 -0.339 0.000 1.096 128 A CA -0.266 51.417 52.037 -0.589 0.000 0.778 128 A CB -0.312 18.269 19.000 -0.698 0.000 1.031 128 A HN 0.882 nan 8.150 nan 0.000 0.494 129 T N -0.512 113.799 114.554 -0.405 0.000 2.906 129 T HA 0.505 4.856 4.350 0.002 0.000 0.295 129 T C -0.860 173.622 174.700 -0.364 0.000 1.061 129 T CA -0.853 61.048 62.100 -0.331 0.000 1.000 129 T CB 1.603 70.229 68.868 -0.403 0.000 1.103 129 T HN 0.428 nan 8.240 nan 0.000 0.486 130 D N 2.770 123.011 120.400 -0.266 0.000 2.619 130 D HA 0.213 4.854 4.640 0.002 0.000 0.224 130 D C 0.601 176.735 176.300 -0.276 0.000 1.133 130 D CA 0.025 53.880 54.000 -0.242 0.000 1.017 130 D CB 0.175 40.879 40.800 -0.159 0.000 1.077 130 D HN 0.791 nan 8.370 nan 0.000 0.503 131 T N -2.803 111.496 114.554 -0.425 0.000 3.415 131 T HA 0.246 4.597 4.350 0.002 0.000 0.282 131 T C 0.163 174.555 174.700 -0.515 0.000 1.007 131 T CA -0.435 61.354 62.100 -0.518 0.000 0.958 131 T CB 0.159 68.479 68.868 -0.913 0.000 1.171 131 T HN -0.130 nan 8.240 nan 0.000 0.500 132 V N 2.287 121.983 119.914 -0.363 0.000 2.370 132 V HA 0.477 4.598 4.120 0.002 0.000 0.279 132 V C 0.269 176.138 176.094 -0.375 0.000 1.029 132 V CA -0.249 61.875 62.300 -0.294 0.000 0.870 132 V CB 0.764 32.497 31.823 -0.151 0.000 0.984 132 V HN 0.781 nan 8.190 nan 0.000 0.451 133 D N 3.421 123.348 120.400 -0.788 0.000 2.778 133 D HA -0.170 4.471 4.640 0.002 0.000 0.246 133 D C -0.902 175.084 176.300 -0.525 0.000 1.107 133 D CA 1.178 54.660 54.000 -0.863 0.000 0.732 133 D CB -0.603 40.065 40.800 -0.219 0.000 1.055 133 D HN 0.500 nan 8.370 nan 0.000 0.429 134 V N 0.083 119.666 119.914 -0.551 0.000 2.733 134 V HA 0.844 4.965 4.120 0.002 0.000 0.306 134 V C -0.774 175.189 176.094 -0.219 0.000 1.084 134 V CA -0.009 62.120 62.300 -0.285 0.000 0.905 134 V CB 1.867 33.566 31.823 -0.206 0.000 1.010 134 V HN 0.603 nan 8.190 nan 0.000 0.424 135 A N 8.103 130.838 122.820 -0.141 0.000 2.290 135 A HA 0.932 5.253 4.320 0.002 0.000 0.310 135 A C -0.416 177.107 177.584 -0.103 0.000 1.202 135 A CA -0.486 51.492 52.037 -0.099 0.000 0.837 135 A CB 0.672 19.626 19.000 -0.077 0.000 1.139 135 A HN 0.934 nan 8.150 nan 0.000 0.509 136 M N 3.803 123.329 119.600 -0.123 0.000 2.619 136 M HA 0.474 4.955 4.480 0.002 0.000 0.297 136 M C -2.538 173.630 176.300 -0.220 0.000 1.229 136 M CA -1.904 53.304 55.300 -0.153 0.000 0.860 136 M CB 2.822 35.335 32.600 -0.145 0.000 1.741 136 M HN 0.456 nan 8.290 nan 0.000 0.462 137 P HA 0.457 nan 4.420 nan 0.000 0.302 137 P C -1.356 175.730 177.300 -0.357 0.000 1.307 137 P CA -0.432 62.528 63.100 -0.233 0.000 0.754 137 P CB 0.897 32.501 31.700 -0.159 0.000 1.298 138 L N 0.750 121.722 121.223 -0.418 0.000 2.362 138 L HA 0.399 4.740 4.340 0.002 0.000 0.275 138 L C 0.152 176.671 176.870 -0.585 0.000 0.998 138 L CA -0.722 53.742 54.840 -0.627 0.000 0.820 138 L CB 1.390 42.890 42.059 -0.932 0.000 1.270 138 L HN 0.190 nan 8.230 nan 0.000 0.415 139 N N 3.369 121.766 118.700 -0.505 0.000 2.500 139 N HA 0.299 5.040 4.740 0.002 0.000 0.236 139 N C -0.649 174.639 175.510 -0.371 0.000 1.022 139 N CA -0.157 52.692 53.050 -0.335 0.000 0.935 139 N CB 0.545 38.879 38.487 -0.255 0.000 1.147 139 N HN 0.275 nan 8.380 nan 0.000 0.512 140 F N 0.393 120.211 119.950 -0.221 0.000 2.518 140 F HA 0.027 4.555 4.527 0.002 0.000 0.359 140 F C 2.288 177.989 175.800 -0.166 0.000 1.118 140 F CA -0.071 57.791 58.000 -0.229 0.000 1.287 140 F CB 0.646 39.480 39.000 -0.277 0.000 1.132 140 F HN 0.370 nan 8.300 nan 0.000 0.587 141 T N -1.625 112.944 114.554 0.026 0.000 3.065 141 T HA 0.342 4.694 4.350 0.002 0.000 0.252 141 T C 1.519 176.230 174.700 0.018 0.000 1.099 141 T CA 0.400 62.499 62.100 -0.002 0.000 1.063 141 T CB 0.127 68.982 68.868 -0.023 0.000 0.948 141 T HN 1.073 nan 8.240 nan 0.000 0.506 142 G N 0.366 109.178 108.800 0.019 0.000 2.232 142 G HA2 -0.173 3.788 3.960 0.002 0.000 0.226 142 G HA3 -0.173 3.788 3.960 0.002 0.000 0.226 142 G C 1.159 176.009 174.900 -0.084 0.000 0.996 142 G CA -0.064 45.026 45.100 -0.018 0.000 0.626 142 G HN 0.886 nan 8.290 nan 0.000 0.509 143 G N 0.772 109.532 108.800 -0.067 0.000 2.559 143 G HA2 0.102 4.063 3.960 0.002 0.000 0.216 143 G HA3 0.102 4.063 3.960 0.002 0.000 0.216 143 G C 1.638 176.412 174.900 -0.210 0.000 1.126 143 G CA 1.758 46.764 45.100 -0.156 0.000 0.778 143 G HN 0.847 nan 8.290 nan 0.000 0.543 144 Q N 0.678 120.422 119.800 -0.093 0.000 2.297 144 Q HA 0.043 4.384 4.340 0.002 0.000 0.204 144 Q C 2.275 178.207 176.000 -0.113 0.000 0.962 144 Q CA 0.467 56.258 55.803 -0.021 0.000 0.879 144 Q CB -0.613 28.061 28.738 -0.106 0.000 0.947 144 Q HN 0.470 nan 8.270 nan 0.000 0.462 145 L N 1.588 122.687 121.223 -0.207 0.000 1.971 145 L HA -0.193 4.148 4.340 0.002 0.000 0.215 145 L C 2.009 178.869 176.870 -0.018 0.000 1.072 145 L CA 1.986 56.757 54.840 -0.114 0.000 0.758 145 L CB -0.848 41.192 42.059 -0.033 0.000 0.889 145 L HN 0.465 nan 8.230 nan 0.000 0.433 146 H N -1.386 117.729 119.070 0.075 0.000 2.503 146 H HA 0.320 4.877 4.556 0.002 0.000 0.296 146 H C 0.385 175.787 175.328 0.124 0.000 1.097 146 H CA -0.133 55.972 56.048 0.096 0.000 1.055 146 H CB -0.405 29.412 29.762 0.093 0.000 1.580 146 H HN 0.205 nan 8.280 nan 0.000 0.546 147 S N 0.348 116.075 115.700 0.044 0.000 2.646 147 S HA 0.306 4.777 4.470 0.002 0.000 0.276 147 S C 1.197 175.866 174.600 0.115 0.000 1.222 147 S CA -0.899 57.354 58.200 0.090 0.000 1.014 147 S CB 2.508 65.762 63.200 0.089 0.000 0.991 147 S HN 0.371 nan 8.310 nan 0.000 0.533 148 R N 0.268 120.849 120.500 0.134 0.000 2.075 148 R HA 0.041 4.382 4.340 0.002 0.000 0.226 148 R C 2.345 178.502 176.300 -0.239 0.000 1.114 148 R CA 1.168 57.375 56.100 0.177 0.000 0.972 148 R CB -0.445 30.128 30.300 0.455 0.000 0.869 148 R HN 0.757 nan 8.270 nan 0.000 0.437 149 M N 0.228 119.416 119.600 -0.688 0.000 2.080 149 M HA -0.158 4.323 4.480 0.002 0.000 0.260 149 M C 0.701 176.436 176.300 -0.942 0.000 1.068 149 M CA 1.926 56.312 55.300 -1.523 0.000 1.109 149 M CB 0.105 32.058 32.600 -1.079 0.000 1.342 149 M HN 0.062 nan 8.290 nan 0.000 0.405 150 F N -0.724 119.042 119.950 -0.306 0.000 2.641 150 F HA 0.147 4.675 4.527 0.002 0.000 0.302 150 F C 2.107 177.919 175.800 0.019 0.000 1.098 150 F CA -0.143 57.685 58.000 -0.286 0.000 1.318 150 F CB -0.273 38.459 39.000 -0.446 0.000 1.035 150 F HN 0.284 nan 8.300 nan 0.000 0.551 151 Q N 0.871 120.780 119.800 0.183 0.000 2.096 151 Q HA -0.207 4.135 4.340 0.002 0.000 0.204 151 Q C 1.295 177.453 176.000 0.264 0.000 0.982 151 Q CA 1.638 57.566 55.803 0.208 0.000 0.850 151 Q CB 0.010 28.866 28.738 0.196 0.000 0.901 151 Q HN 0.288 nan 8.270 nan 0.000 0.422 152 N N -0.467 118.447 118.700 0.356 0.000 2.268 152 N HA 0.053 4.795 4.740 0.002 0.000 0.204 152 N C -0.935 174.803 175.510 0.379 0.000 1.124 152 N CA 0.072 53.331 53.050 0.348 0.000 0.838 152 N CB 0.262 38.950 38.487 0.335 0.000 0.994 152 N HN 0.063 nan 8.380 nan 0.000 0.489 153 F N 1.969 121.995 119.950 0.127 0.000 2.484 153 F HA 0.238 4.766 4.527 0.002 0.000 0.360 153 F C -1.496 174.240 175.800 -0.106 0.000 1.101 153 F CA -1.956 56.001 58.000 -0.072 0.000 1.251 153 F CB 0.187 39.218 39.000 0.052 0.000 1.132 153 F HN -0.108 nan 8.300 nan 0.000 0.570 154 P HA 0.082 nan 4.420 nan 0.000 0.271 154 P C 0.674 177.975 177.300 0.001 0.000 1.216 154 P CA 0.126 63.197 63.100 -0.047 0.000 0.776 154 P CB 0.601 32.235 31.700 -0.110 0.000 0.881 155 T N 0.891 115.445 114.554 -0.000 0.000 2.720 155 T HA -0.186 4.165 4.350 0.002 0.000 0.268 155 T C 1.315 175.992 174.700 -0.039 0.000 1.037 155 T CA 1.529 63.612 62.100 -0.027 0.000 1.144 155 T CB -0.429 68.423 68.868 -0.026 0.000 0.864 155 T HN 0.556 nan 8.240 nan 0.000 0.444 156 E N 0.349 120.536 120.200 -0.023 0.000 2.153 156 E HA -0.071 4.280 4.350 0.002 0.000 0.194 156 E C 2.059 178.655 176.600 -0.007 0.000 0.988 156 E CA 0.561 56.951 56.400 -0.018 0.000 0.811 156 E CB -0.185 29.511 29.700 -0.007 0.000 0.746 156 E HN 0.236 nan 8.360 nan 0.000 0.466 157 L N 0.746 121.970 121.223 0.003 0.000 2.109 157 L HA -0.099 4.242 4.340 0.002 0.000 0.207 157 L C 1.929 178.856 176.870 0.095 0.000 1.086 157 L CA 1.374 56.246 54.840 0.054 0.000 0.760 157 L CB -0.189 41.885 42.059 0.024 0.000 0.910 157 L HN 0.104 nan 8.230 nan 0.000 0.437 158 L N -1.382 119.855 121.223 0.023 0.000 2.046 158 L HA -0.226 4.115 4.340 0.002 0.000 0.208 158 L C 2.478 179.249 176.870 -0.166 0.000 1.077 158 L CA 1.160 55.894 54.840 -0.178 0.000 0.747 158 L CB -0.567 41.223 42.059 -0.448 0.000 0.896 158 L HN 0.278 nan 8.230 nan 0.000 0.432 159 L N -1.018 120.135 121.223 -0.117 0.000 2.083 159 L HA -0.193 4.149 4.340 0.002 0.000 0.209 159 L C 2.707 179.568 176.870 -0.016 0.000 1.083 159 L CA 1.058 55.852 54.840 -0.077 0.000 0.752 159 L CB -0.482 41.540 42.059 -0.062 0.000 0.899 159 L HN 0.200 nan 8.230 nan 0.000 0.433 160 S N 0.028 115.732 115.700 0.007 0.000 2.368 160 S HA -0.109 4.362 4.470 0.002 0.000 0.224 160 S C 1.973 176.594 174.600 0.035 0.000 1.029 160 S CA 1.059 59.273 58.200 0.023 0.000 0.988 160 S CB -0.253 62.968 63.200 0.035 0.000 0.838 160 S HN 0.281 nan 8.310 nan 0.000 0.462 161 L N 1.065 122.336 121.223 0.079 0.000 2.131 161 L HA -0.125 4.216 4.340 0.002 0.000 0.210 161 L C 2.605 179.504 176.870 0.048 0.000 1.092 161 L CA 1.073 55.959 54.840 0.077 0.000 0.759 161 L CB -0.517 41.655 42.059 0.188 0.000 0.903 161 L HN 0.330 nan 8.230 nan 0.000 0.435 162 A N -0.635 122.268 122.820 0.139 0.000 2.066 162 A HA -0.070 4.251 4.320 0.002 0.000 0.218 162 A C 1.983 179.560 177.584 -0.011 0.000 1.157 162 A CA 1.683 53.777 52.037 0.095 0.000 0.670 162 A CB -0.297 18.781 19.000 0.131 0.000 0.804 162 A HN 0.361 nan 8.150 nan 0.000 0.453 163 V N -4.179 115.724 119.914 -0.017 0.000 3.562 163 V HA 0.303 4.424 4.120 0.002 0.000 0.270 163 V C 0.206 176.276 176.094 -0.040 0.000 1.418 163 V CA -0.153 62.127 62.300 -0.033 0.000 1.033 163 V CB -0.209 31.601 31.823 -0.023 0.000 0.820 163 V HN 0.329 nan 8.190 nan 0.000 0.441 164 E N 3.303 123.480 120.200 -0.037 0.000 2.242 164 E HA 0.393 4.745 4.350 0.002 0.000 0.275 164 E C -2.596 173.966 176.600 -0.064 0.000 1.002 164 E CA -2.452 53.926 56.400 -0.037 0.000 0.841 164 E CB 1.591 31.282 29.700 -0.014 0.000 1.109 164 E HN 0.235 nan 8.360 nan 0.000 0.394 165 P HA 0.058 nan 4.420 nan 0.000 0.237 165 P C -0.098 177.155 177.300 -0.077 0.000 1.788 165 P CA 0.331 63.382 63.100 -0.082 0.000 1.061 165 P CB -0.062 31.599 31.700 -0.065 0.000 1.967 166 L N 0.806 121.971 121.223 -0.097 0.000 2.585 166 L HA 0.132 4.473 4.340 0.002 0.000 0.226 166 L C 1.205 178.022 176.870 -0.089 0.000 1.113 166 L CA 0.401 55.200 54.840 -0.068 0.000 0.876 166 L CB -0.127 41.913 42.059 -0.032 0.000 1.072 166 L HN 0.221 nan 8.230 nan 0.000 0.468 167 T N -1.585 112.854 114.554 -0.192 0.000 2.779 167 T HA 0.688 5.039 4.350 0.002 0.000 0.280 167 T C -0.063 174.658 174.700 0.034 0.000 0.987 167 T CA -0.670 61.319 62.100 -0.186 0.000 0.966 167 T CB 2.146 70.479 68.868 -0.893 0.000 0.933 167 T HN 0.084 nan 8.240 nan 0.000 0.442 168 A N 4.362 127.339 122.820 0.262 0.000 2.396 168 A HA 0.373 4.695 4.320 0.002 0.000 0.279 168 A C 0.397 178.240 177.584 0.431 0.000 1.165 168 A CA -0.645 51.584 52.037 0.320 0.000 0.824 168 A CB -0.305 18.962 19.000 0.444 0.000 1.100 168 A HN 0.898 nan 8.150 nan 0.000 0.516 169 N N 2.072 120.853 118.700 0.135 0.000 2.424 169 N HA 0.493 5.234 4.740 0.002 0.000 0.271 169 N C -1.687 173.721 175.510 -0.170 0.000 0.985 169 N CA 0.069 53.240 53.050 0.202 0.000 0.921 169 N CB 1.093 39.657 38.487 0.127 0.000 1.149 169 N HN 0.545 nan 8.380 nan 0.000 0.492 170 F N 1.723 121.899 119.950 0.376 0.000 2.627 170 F HA 0.186 4.714 4.527 0.002 0.000 0.344 170 F C -0.317 175.645 175.800 0.269 0.000 1.505 170 F CA -0.761 57.355 58.000 0.192 0.000 1.111 170 F CB 0.232 39.279 39.000 0.079 0.000 1.585 170 F HN 0.481 nan 8.300 nan 0.000 0.582 171 H N -2.480 116.659 119.070 0.115 0.000 2.806 171 H HA 0.548 5.106 4.556 0.002 0.000 0.367 171 H C -0.063 175.227 175.328 -0.064 0.000 1.136 171 H CA -1.101 54.992 56.048 0.074 0.000 1.178 171 H CB 1.675 31.464 29.762 0.045 0.000 1.718 171 H HN 0.047 nan 8.280 nan 0.000 0.540 172 K N 1.576 121.949 120.400 -0.045 0.000 2.314 172 K HA 0.080 4.402 4.320 0.002 0.000 0.198 172 K C -0.709 175.532 176.600 -0.598 0.000 1.045 172 K CA 0.504 56.578 56.287 -0.356 0.000 0.988 172 K CB 0.392 32.687 32.500 -0.341 0.000 0.783 172 K HN 0.457 nan 8.250 nan 0.000 0.484 173 W N 0.023 121.325 121.300 0.003 0.000 2.781 173 W HA 0.400 5.061 4.660 0.002 0.000 0.345 173 W C -0.367 176.190 176.519 0.065 0.000 1.085 173 W CA -0.607 56.744 57.345 0.011 0.000 1.198 173 W CB 1.775 31.252 29.460 0.029 0.000 1.423 173 W HN -0.325 nan 8.180 nan 0.000 0.532 174 S N 1.170 117.007 115.700 0.228 0.000 2.607 174 S HA 0.535 5.007 4.470 0.002 0.000 0.273 174 S C -1.954 172.767 174.600 0.201 0.000 1.148 174 S CA -0.826 57.422 58.200 0.081 0.000 0.833 174 S CB 1.648 64.641 63.200 -0.345 0.000 1.130 174 S HN 0.377 nan 8.310 nan 0.000 0.470 175 L N 3.338 124.726 121.223 0.275 0.000 2.264 175 L HA 0.549 4.891 4.340 0.002 0.000 0.287 175 L C 0.332 177.381 176.870 0.299 0.000 1.039 175 L CA -0.114 54.902 54.840 0.293 0.000 0.829 175 L CB 0.451 42.722 42.059 0.353 0.000 1.211 175 L HN 0.768 nan 8.230 nan 0.000 0.427 176 S N 3.378 119.228 115.700 0.249 0.000 2.579 176 S HA 0.143 4.614 4.470 0.002 0.000 0.275 176 S C 1.327 176.059 174.600 0.220 0.000 1.345 176 S CA -0.318 58.022 58.200 0.235 0.000 1.031 176 S CB 1.172 64.479 63.200 0.179 0.000 0.892 176 S HN 0.491 nan 8.310 nan 0.000 0.529 177 V N 2.784 122.798 119.914 0.167 0.000 2.407 177 V HA -0.163 3.959 4.120 0.002 0.000 0.248 177 V C 2.703 178.917 176.094 0.200 0.000 1.055 177 V CA 2.252 64.639 62.300 0.145 0.000 1.049 177 V CB -1.038 30.823 31.823 0.062 0.000 0.662 177 V HN 1.047 nan 8.190 nan 0.000 0.455 178 K N 0.372 120.864 120.400 0.154 0.000 2.009 178 K HA -0.237 4.084 4.320 0.002 0.000 0.210 178 K C 2.017 178.704 176.600 0.146 0.000 1.049 178 K CA 2.008 58.374 56.287 0.133 0.000 0.929 178 K CB -0.242 32.318 32.500 0.100 0.000 0.714 178 K HN 0.419 nan 8.250 nan 0.000 0.440 179 N N 0.209 119.002 118.700 0.154 0.000 2.223 179 N HA -0.158 4.583 4.740 0.002 0.000 0.185 179 N C 1.616 177.217 175.510 0.152 0.000 1.016 179 N CA 0.991 54.120 53.050 0.131 0.000 0.863 179 N CB -0.312 38.249 38.487 0.124 0.000 0.983 179 N HN 0.228 nan 8.380 nan 0.000 0.429 180 F N 2.155 122.150 119.950 0.075 0.000 2.084 180 F HA -0.186 4.343 4.527 0.002 0.000 0.296 180 F C 2.572 178.422 175.800 0.084 0.000 1.111 180 F CA 1.867 59.915 58.000 0.080 0.000 1.224 180 F CB -0.719 38.336 39.000 0.091 0.000 0.991 180 F HN 0.061 nan 8.300 nan 0.000 0.471 181 T N -1.520 113.211 114.554 0.294 0.000 2.929 181 T HA -0.200 4.151 4.350 0.002 0.000 0.271 181 T C 1.775 176.498 174.700 0.038 0.000 1.085 181 T CA 1.564 63.766 62.100 0.171 0.000 1.125 181 T CB -0.564 68.428 68.868 0.206 0.000 0.874 181 T HN 0.413 nan 8.240 nan 0.000 0.494 182 M N 0.951 120.571 119.600 0.032 0.000 2.541 182 M HA 0.188 4.669 4.480 0.002 0.000 0.252 182 M C 0.903 177.183 176.300 -0.033 0.000 1.125 182 M CA 0.161 55.466 55.300 0.009 0.000 1.091 182 M CB -0.005 32.612 32.600 0.028 0.000 1.420 182 M HN 0.226 nan 8.290 nan 0.000 0.486 183 N N 1.280 119.927 118.700 -0.089 0.000 2.457 183 N HA 0.018 4.759 4.740 0.002 0.000 0.250 183 N C 0.388 175.807 175.510 -0.153 0.000 0.982 183 N CA 0.205 53.186 53.050 -0.116 0.000 0.941 183 N CB 1.510 39.919 38.487 -0.130 0.000 1.120 183 N HN 0.005 nan 8.380 nan 0.000 0.505 184 E N 4.053 124.199 120.200 -0.089 0.000 2.070 184 E HA -0.191 4.160 4.350 0.002 0.000 0.197 184 E C 1.149 177.708 176.600 -0.068 0.000 1.004 184 E CA 1.859 58.218 56.400 -0.068 0.000 0.805 184 E CB 0.230 29.909 29.700 -0.036 0.000 0.744 184 E HN 0.581 nan 8.360 nan 0.000 0.451 185 K N -0.297 120.063 120.400 -0.068 0.000 2.026 185 K HA -0.112 4.209 4.320 0.002 0.000 0.208 185 K C 2.318 178.891 176.600 -0.045 0.000 1.048 185 K CA 1.459 57.719 56.287 -0.045 0.000 0.929 185 K CB -0.260 32.201 32.500 -0.066 0.000 0.713 185 K HN 0.183 nan 8.250 nan 0.000 0.439 186 L N 1.072 122.215 121.223 -0.133 0.000 2.027 186 L HA -0.183 4.158 4.340 0.002 0.000 0.206 186 L C 2.637 179.364 176.870 -0.239 0.000 1.074 186 L CA 1.263 56.023 54.840 -0.133 0.000 0.745 186 L CB -0.363 41.494 42.059 -0.337 0.000 0.898 186 L HN 0.175 nan 8.230 nan 0.000 0.433 187 K N 0.495 120.599 120.400 -0.492 0.000 2.103 187 K HA -0.207 4.114 4.320 0.002 0.000 0.207 187 K C 2.083 178.775 176.600 0.152 0.000 1.048 187 K CA 1.487 57.619 56.287 -0.260 0.000 0.930 187 K CB 0.102 32.494 32.500 -0.180 0.000 0.716 187 K HN 0.254 nan 8.250 nan 0.000 0.444 188 K N -0.856 119.607 120.400 0.105 0.000 2.167 188 K HA -0.090 4.231 4.320 0.002 0.000 0.203 188 K C 1.907 178.664 176.600 0.262 0.000 1.052 188 K CA 0.922 57.294 56.287 0.141 0.000 0.956 188 K CB -0.049 32.492 32.500 0.068 0.000 0.735 188 K HN 0.118 nan 8.250 nan 0.000 0.451 189 F N 0.297 120.289 119.950 0.071 0.000 2.219 189 F HA 0.111 4.640 4.527 0.002 0.000 0.294 189 F C 0.267 175.998 175.800 -0.115 0.000 1.086 189 F CA 0.557 58.506 58.000 -0.084 0.000 1.330 189 F CB 0.441 39.203 39.000 -0.397 0.000 1.047 189 F HN -0.232 nan 8.300 nan 0.000 0.495 190 F N 0.809 121.050 119.950 0.485 0.000 2.443 190 F HA 0.233 4.761 4.527 0.002 0.000 0.335 190 F C 0.092 175.826 175.800 -0.110 0.000 1.104 190 F CA -0.870 57.258 58.000 0.213 0.000 1.013 190 F CB 0.858 40.090 39.000 0.387 0.000 1.136 190 F HN -0.230 nan 8.300 nan 0.000 0.470 191 N N 2.588 121.036 118.700 -0.421 0.000 2.462 191 N HA 0.318 5.059 4.740 0.002 0.000 0.242 191 N C -1.310 174.128 175.510 -0.120 0.000 1.010 191 N CA -0.392 52.322 53.050 -0.560 0.000 0.939 191 N CB 0.870 38.893 38.487 -0.774 0.000 1.127 191 N HN 0.325 nan 8.380 nan 0.000 0.509 192 V N 5.753 125.621 119.914 -0.077 0.000 2.470 192 V HA 0.034 4.155 4.120 0.002 0.000 0.276 192 V C 1.360 177.410 176.094 -0.074 0.000 1.040 192 V CA 0.022 62.223 62.300 -0.165 0.000 1.008 192 V CB 1.000 32.612 31.823 -0.351 0.000 0.990 192 V HN 0.739 nan 8.190 nan 0.000 0.477 193 L N 3.840 125.045 121.223 -0.029 0.000 2.253 193 L HA 0.203 4.544 4.340 0.002 0.000 0.205 193 L C 1.037 177.870 176.870 -0.062 0.000 1.078 193 L CA 0.749 55.614 54.840 0.042 0.000 0.805 193 L CB 0.103 42.303 42.059 0.236 0.000 0.963 193 L HN 0.831 nan 8.230 nan 0.000 0.459 194 T N -2.434 112.034 114.554 -0.143 0.000 2.894 194 T HA 0.573 4.924 4.350 0.002 0.000 0.309 194 T C -0.389 174.141 174.700 -0.283 0.000 1.208 194 T CA -0.459 61.449 62.100 -0.320 0.000 1.016 194 T CB 2.546 71.097 68.868 -0.528 0.000 1.192 194 T HN 0.100 nan 8.240 nan 0.000 0.491 195 T N -0.105 114.239 114.554 -0.349 0.000 2.864 195 T HA 0.829 5.180 4.350 0.002 0.000 0.289 195 T C -0.887 173.492 174.700 -0.535 0.000 1.082 195 T CA -0.848 61.012 62.100 -0.401 0.000 1.009 195 T CB 1.711 70.393 68.868 -0.310 0.000 1.234 195 T HN 0.843 nan 8.240 nan 0.000 0.526 196 N N -1.315 116.894 118.700 -0.818 0.000 2.934 196 N HA 0.676 5.417 4.740 0.002 0.000 0.253 196 N C -1.708 173.276 175.510 -0.876 0.000 1.466 196 N CA -0.798 51.749 53.050 -0.838 0.000 0.858 196 N CB 2.541 40.490 38.487 -0.897 0.000 1.459 196 N HN 0.911 nan 8.380 nan 0.000 0.532 197 T N -1.095 113.210 114.554 -0.416 0.000 2.916 197 T HA 0.343 4.694 4.350 0.002 0.000 0.292 197 T C -1.183 173.588 174.700 0.119 0.000 1.055 197 T CA -0.582 61.450 62.100 -0.113 0.000 1.009 197 T CB 0.915 69.732 68.868 -0.086 0.000 1.118 197 T HN 0.649 nan 8.240 nan 0.000 0.497 198 D N 0.801 121.320 120.400 0.198 0.000 2.479 198 D HA 0.264 4.905 4.640 0.002 0.000 0.218 198 D C 1.313 177.628 176.300 0.025 0.000 1.177 198 D CA 0.515 54.587 54.000 0.120 0.000 0.830 198 D CB -0.157 40.693 40.800 0.083 0.000 1.014 198 D HN 1.039 nan 8.370 nan 0.000 0.503 199 G N 1.012 109.822 108.800 0.018 0.000 2.217 199 G HA2 -0.340 3.622 3.960 0.002 0.000 0.246 199 G HA3 -0.340 3.622 3.960 0.002 0.000 0.246 199 G C 1.094 175.993 174.900 -0.002 0.000 0.990 199 G CA 0.516 45.612 45.100 -0.007 0.000 0.627 199 G HN 0.457 nan 8.290 nan 0.000 0.522 200 K N -0.504 119.904 120.400 0.013 0.000 2.362 200 K HA 0.488 4.809 4.320 0.002 0.000 0.203 200 K C 1.119 177.738 176.600 0.032 0.000 1.198 200 K CA 0.986 57.280 56.287 0.012 0.000 0.908 200 K CB 0.755 33.255 32.500 -0.000 0.000 1.236 200 K HN 0.685 nan 8.250 nan 0.000 0.487 201 I N -1.713 118.897 120.570 0.066 0.000 3.174 201 I HA 0.419 4.590 4.170 0.002 0.000 0.313 201 I C -1.298 174.890 176.117 0.117 0.000 1.155 201 I CA -1.064 60.289 61.300 0.087 0.000 0.977 201 I CB 2.485 40.551 38.000 0.110 0.000 1.248 201 I HN -0.142 nan 8.210 nan 0.000 0.453 202 E N 2.598 122.844 120.200 0.076 0.000 2.175 202 E HA 0.502 4.853 4.350 0.002 0.000 0.278 202 E C -1.729 174.919 176.600 0.079 0.000 0.969 202 E CA -0.668 55.725 56.400 -0.011 0.000 0.796 202 E CB 1.358 31.025 29.700 -0.055 0.000 1.104 202 E HN 0.523 nan 8.360 nan 0.000 0.395 203 F N 2.599 122.542 119.950 -0.013 0.000 2.611 203 F HA 0.561 5.090 4.527 0.002 0.000 0.324 203 F C -0.695 175.078 175.800 -0.046 0.000 1.061 203 F CA -1.473 56.529 58.000 0.004 0.000 0.954 203 F CB 0.582 39.606 39.000 0.040 0.000 1.301 203 F HN 0.124 nan 8.300 nan 0.000 0.482 204 I N 2.315 122.988 120.570 0.173 0.000 2.471 204 I HA 0.144 4.315 4.170 0.002 0.000 0.286 204 I C 0.835 176.955 176.117 0.005 0.000 1.079 204 I CA 0.078 61.390 61.300 0.020 0.000 1.398 204 I CB 0.861 38.915 38.000 0.090 0.000 1.403 204 I HN 0.958 nan 8.210 nan 0.000 0.530 205 S N 2.949 118.570 115.700 -0.131 0.000 2.524 205 S HA 0.198 4.669 4.470 0.002 0.000 0.222 205 S C 0.610 175.216 174.600 0.011 0.000 1.040 205 S CA -0.118 58.024 58.200 -0.097 0.000 0.915 205 S CB 0.552 63.688 63.200 -0.106 0.000 0.831 205 S HN 0.651 nan 8.310 nan 0.000 0.492 206 T N 3.072 117.652 114.554 0.044 0.000 3.032 206 T HA 0.677 5.028 4.350 0.002 0.000 0.312 206 T C -0.828 173.909 174.700 0.061 0.000 1.078 206 T CA -0.684 61.493 62.100 0.129 0.000 1.028 206 T CB 1.793 70.835 68.868 0.289 0.000 1.091 206 T HN 0.528 nan 8.240 nan 0.000 0.457 207 M N 1.327 120.940 119.600 0.022 0.000 2.578 207 M HA 0.793 5.275 4.480 0.002 0.000 0.276 207 M C -1.961 174.341 176.300 0.004 0.000 1.245 207 M CA -0.924 54.349 55.300 -0.046 0.000 0.871 207 M CB 2.896 35.362 32.600 -0.224 0.000 1.722 207 M HN 0.628 nan 8.290 nan 0.000 0.473 208 E N 0.874 121.143 120.200 0.114 0.000 2.356 208 E HA 0.693 5.044 4.350 0.002 0.000 0.275 208 E C -0.657 176.019 176.600 0.125 0.000 0.904 208 E CA -1.235 55.252 56.400 0.143 0.000 0.757 208 E CB 2.092 31.937 29.700 0.241 0.000 1.232 208 E HN 0.961 nan 8.360 nan 0.000 0.442 209 G N 1.325 110.102 108.800 -0.039 0.000 2.398 209 G HA2 0.051 4.012 3.960 0.002 0.000 0.246 209 G HA3 0.051 4.012 3.960 0.002 0.000 0.246 209 G C -0.254 174.460 174.900 -0.310 0.000 1.289 209 G CA -0.283 44.601 45.100 -0.360 0.000 0.869 209 G HN 0.609 nan 8.290 nan 0.000 0.543 210 Y N 1.043 121.186 120.300 -0.262 0.000 2.181 210 Y HA -0.105 4.446 4.550 0.002 0.000 0.288 210 Y C 2.727 178.500 175.900 -0.211 0.000 1.146 210 Y CA 1.944 59.963 58.100 -0.136 0.000 1.164 210 Y CB 0.188 38.587 38.460 -0.102 0.000 0.982 210 Y HN 0.593 nan 8.280 nan 0.000 0.515 211 K N -1.204 119.032 120.400 -0.275 0.000 2.273 211 K HA 0.053 4.374 4.320 0.002 0.000 0.206 211 K C -0.541 175.531 176.600 -0.880 0.000 1.072 211 K CA 0.096 56.086 56.287 -0.496 0.000 0.953 211 K CB -0.062 32.053 32.500 -0.642 0.000 1.043 211 K HN 0.025 nan 8.250 nan 0.000 0.477 212 Y N 2.255 122.027 120.300 -0.880 0.000 2.299 212 Y HA 0.205 4.756 4.550 0.002 0.000 0.326 212 Y C -2.020 173.526 175.900 -0.589 0.000 1.164 212 Y CA -2.571 54.974 58.100 -0.925 0.000 1.234 212 Y CB 0.773 38.817 38.460 -0.694 0.000 1.219 212 Y HN 0.174 nan 8.280 nan 0.000 0.497 213 P HA 0.052 nan 4.420 nan 0.000 0.230 213 P C -0.907 176.189 177.300 -0.340 0.000 1.791 213 P CA 0.353 63.282 63.100 -0.285 0.000 1.020 213 P CB -0.151 31.375 31.700 -0.289 0.000 1.977 214 V N 3.622 123.215 119.914 -0.535 0.000 2.409 214 V HA 0.371 4.492 4.120 0.002 0.000 0.291 214 V C -0.478 175.324 176.094 -0.488 0.000 1.020 214 V CA -0.570 61.596 62.300 -0.224 0.000 0.848 214 V CB 1.037 33.001 31.823 0.235 0.000 0.990 214 V HN 0.207 nan 8.190 nan 0.000 0.430 215 Y N 2.089 122.374 120.300 -0.024 0.000 2.499 215 Y HA 0.854 5.405 4.550 0.002 0.000 0.347 215 Y C 0.588 176.063 175.900 -0.708 0.000 0.987 215 Y CA -0.829 57.078 58.100 -0.322 0.000 1.044 215 Y CB 2.623 40.822 38.460 -0.436 0.000 1.245 215 Y HN 0.710 nan 8.280 nan 0.000 0.461 216 G N 0.628 109.123 108.800 -0.509 0.000 2.719 216 G HA2 0.595 4.556 3.960 0.002 0.000 0.298 216 G HA3 0.595 4.556 3.960 0.002 0.000 0.298 216 G C -1.873 172.899 174.900 -0.213 0.000 1.411 216 G CA -0.957 43.889 45.100 -0.422 0.000 0.991 216 G HN 0.756 nan 8.290 nan 0.000 0.509 217 V N 0.265 120.003 119.914 -0.293 0.000 2.638 217 V HA 0.599 4.720 4.120 0.002 0.000 0.306 217 V C 0.646 176.400 176.094 -0.566 0.000 1.052 217 V CA -0.869 61.156 62.300 -0.458 0.000 0.885 217 V CB 1.769 33.076 31.823 -0.859 0.000 0.999 217 V HN 0.701 nan 8.190 nan 0.000 0.424 218 Q N 3.925 123.278 119.800 -0.745 0.000 2.331 218 Q HA 0.137 4.478 4.340 0.002 0.000 0.203 218 Q C 0.556 176.300 176.000 -0.427 0.000 0.944 218 Q CA 0.925 56.228 55.803 -0.835 0.000 0.892 218 Q CB 0.225 28.375 28.738 -0.979 0.000 0.983 218 Q HN 0.854 nan 8.270 nan 0.000 0.482 219 W N -0.686 120.426 121.300 -0.313 0.000 2.353 219 W HA 0.447 5.108 4.660 0.002 0.000 0.377 219 W C -0.508 175.920 176.519 -0.153 0.000 1.375 219 W CA -0.672 56.602 57.345 -0.118 0.000 1.503 219 W CB -0.227 29.237 29.460 0.007 0.000 1.345 219 W HN -0.054 nan 8.180 nan 0.000 0.683 220 H N 1.149 120.414 119.070 0.326 0.000 2.683 220 H HA 0.191 4.748 4.556 0.002 0.000 0.270 220 H C -1.765 173.631 175.328 0.113 0.000 1.201 220 H CA -1.509 54.614 56.048 0.125 0.000 1.277 220 H CB 1.253 31.114 29.762 0.165 0.000 1.400 220 H HN -0.050 nan 8.280 nan 0.000 0.504 221 P HA -0.183 nan 4.420 nan 0.000 0.217 221 P C 1.725 179.022 177.300 -0.005 0.000 1.150 221 P CA 0.993 64.137 63.100 0.073 0.000 0.832 221 P CB 0.417 32.048 31.700 -0.114 0.000 0.787 222 E N 1.029 121.042 120.200 -0.311 0.000 2.409 222 E HA -0.186 4.165 4.350 0.002 0.000 0.198 222 E C 1.270 177.879 176.600 0.014 0.000 1.024 222 E CA 1.251 57.528 56.400 -0.206 0.000 0.861 222 E CB -0.654 28.723 29.700 -0.538 0.000 0.788 222 E HN 0.266 nan 8.360 nan 0.000 0.521 223 K N 0.459 120.851 120.400 -0.014 0.000 2.228 223 K HA 0.127 4.448 4.320 0.002 0.000 0.202 223 K C 2.206 178.742 176.600 -0.107 0.000 1.051 223 K CA 0.761 57.016 56.287 -0.053 0.000 0.960 223 K CB -0.030 32.424 32.500 -0.076 0.000 0.743 223 K HN 0.183 nan 8.250 nan 0.000 0.458 224 A N 2.303 125.089 122.820 -0.058 0.000 1.883 224 A HA -0.111 4.210 4.320 0.002 0.000 0.217 224 A C -0.565 176.959 177.584 -0.099 0.000 1.186 224 A CA 1.371 53.356 52.037 -0.087 0.000 0.624 224 A CB -1.151 17.873 19.000 0.040 0.000 0.822 224 A HN 0.183 nan 8.150 nan 0.000 0.444 225 P HA 0.110 nan 4.420 nan 0.000 0.238 225 P C 0.295 177.254 177.300 -0.567 0.000 1.183 225 P CA 0.752 63.552 63.100 -0.499 0.000 0.813 225 P CB 0.023 31.191 31.700 -0.887 0.000 0.944 226 Y N -1.411 118.885 120.300 -0.008 0.000 2.430 226 Y HA 0.268 4.819 4.550 0.002 0.000 0.254 226 Y C 0.774 176.602 175.900 -0.120 0.000 1.088 226 Y CA -0.309 57.819 58.100 0.046 0.000 1.267 226 Y CB 0.354 38.881 38.460 0.111 0.000 1.204 226 Y HN -0.242 nan 8.280 nan 0.000 0.515 227 E N 0.228 120.301 120.200 -0.210 0.000 2.113 227 E HA 0.087 4.438 4.350 0.002 0.000 0.273 227 E C -1.154 175.238 176.600 -0.346 0.000 0.924 227 E CA -0.456 55.852 56.400 -0.153 0.000 0.764 227 E CB 0.620 30.265 29.700 -0.092 0.000 1.104 227 E HN 0.414 nan 8.360 nan 0.000 0.406 228 W N 1.924 123.300 121.300 0.128 0.000 3.102 228 W HA 0.184 4.845 4.660 0.002 0.000 0.401 228 W C 0.788 177.360 176.519 0.089 0.000 1.070 228 W CA -0.644 56.757 57.345 0.093 0.000 1.921 228 W CB 0.440 29.898 29.460 -0.003 0.000 1.118 228 W HN 0.152 nan 8.180 nan 0.000 0.647 229 K N 1.681 122.176 120.400 0.160 0.000 2.436 229 K HA -0.075 4.246 4.320 0.002 0.000 0.275 229 K C 0.343 177.012 176.600 0.114 0.000 0.999 229 K CA 0.168 56.504 56.287 0.082 0.000 0.980 229 K CB 0.305 32.772 32.500 -0.055 0.000 0.919 229 K HN -0.138 nan 8.250 nan 0.000 0.484 230 N N 4.381 123.144 118.700 0.106 0.000 2.605 230 N HA 0.101 4.843 4.740 0.002 0.000 0.282 230 N C -1.433 174.130 175.510 0.088 0.000 1.206 230 N CA 0.216 53.334 53.050 0.112 0.000 1.074 230 N CB -0.449 38.093 38.487 0.091 0.000 1.434 230 N HN 0.413 nan 8.380 nan 0.000 0.506 231 L N 1.497 122.783 121.223 0.105 0.000 2.381 231 L HA 0.352 4.694 4.340 0.002 0.000 0.274 231 L C 0.610 177.549 176.870 0.113 0.000 0.988 231 L CA -0.869 54.045 54.840 0.123 0.000 0.824 231 L CB 2.011 44.187 42.059 0.195 0.000 1.263 231 L HN 0.216 nan 8.230 nan 0.000 0.410 232 D N 2.464 122.905 120.400 0.068 0.000 2.309 232 D HA -0.099 4.542 4.640 0.002 0.000 0.212 232 D C 1.755 178.052 176.300 -0.006 0.000 0.968 232 D CA 1.202 55.217 54.000 0.025 0.000 0.882 232 D CB 0.304 41.102 40.800 -0.003 0.000 0.918 232 D HN 0.866 nan 8.370 nan 0.000 0.503 233 G N 0.288 109.090 108.800 0.003 0.000 2.744 233 G HA2 0.012 3.973 3.960 0.002 0.000 0.211 233 G HA3 0.012 3.973 3.960 0.002 0.000 0.211 233 G C 0.822 175.758 174.900 0.061 0.000 1.143 233 G CA -0.106 44.919 45.100 -0.124 0.000 0.788 233 G HN 0.210 nan 8.290 nan 0.000 0.534 234 I N 1.193 121.827 120.570 0.106 0.000 2.321 234 I HA 0.260 4.431 4.170 0.002 0.000 0.291 234 I C -0.108 175.835 176.117 -0.290 0.000 0.998 234 I CA -0.440 60.822 61.300 -0.063 0.000 1.227 234 I CB 1.954 39.844 38.000 -0.183 0.000 1.368 234 I HN -0.057 nan 8.210 nan 0.000 0.466 235 S N 5.298 120.832 115.700 -0.278 0.000 2.480 235 S HA 0.350 4.822 4.470 0.002 0.000 0.286 235 S C 0.265 174.639 174.600 -0.377 0.000 1.180 235 S CA -0.486 57.569 58.200 -0.240 0.000 1.075 235 S CB 0.367 63.514 63.200 -0.087 0.000 0.996 235 S HN 0.559 nan 8.310 nan 0.000 0.487 236 H N 2.626 121.687 119.070 -0.015 0.000 2.581 236 H HA 0.369 4.926 4.556 0.002 0.000 0.275 236 H C 0.781 176.143 175.328 0.057 0.000 1.126 236 H CA 0.001 56.033 56.048 -0.026 0.000 1.097 236 H CB 0.030 29.787 29.762 -0.008 0.000 1.626 236 H HN 0.681 nan 8.280 nan 0.000 0.565 237 A N 1.965 124.856 122.820 0.117 0.000 2.483 237 A HA 0.170 4.491 4.320 0.002 0.000 0.238 237 A C -1.053 176.596 177.584 0.109 0.000 1.070 237 A CA -0.884 51.216 52.037 0.105 0.000 0.770 237 A CB 0.476 19.515 19.000 0.065 0.000 1.008 237 A HN 0.027 nan 8.150 nan 0.000 0.497 238 P HA -0.177 nan 4.420 nan 0.000 0.216 238 P C 0.931 178.294 177.300 0.104 0.000 1.154 238 P CA 1.618 64.777 63.100 0.098 0.000 0.865 238 P CB 0.079 31.826 31.700 0.078 0.000 0.789 239 N N -1.126 117.631 118.700 0.094 0.000 2.396 239 N HA -0.054 4.687 4.740 0.002 0.000 0.180 239 N C 1.597 177.192 175.510 0.142 0.000 1.028 239 N CA 1.224 54.339 53.050 0.108 0.000 0.893 239 N CB -0.653 37.885 38.487 0.085 0.000 0.967 239 N HN 0.096 nan 8.380 nan 0.000 0.440 240 A N 0.386 123.280 122.820 0.123 0.000 1.929 240 A HA -0.006 4.315 4.320 0.002 0.000 0.216 240 A C 2.412 180.106 177.584 0.184 0.000 1.176 240 A CA 0.848 52.970 52.037 0.141 0.000 0.628 240 A CB -0.474 18.572 19.000 0.077 0.000 0.816 240 A HN 0.080 nan 8.150 nan 0.000 0.444 241 V N 0.219 120.225 119.914 0.152 0.000 2.358 241 V HA -0.221 3.900 4.120 0.002 0.000 0.246 241 V C 2.502 178.728 176.094 0.220 0.000 1.047 241 V CA 2.279 64.668 62.300 0.148 0.000 1.035 241 V CB -0.577 31.312 31.823 0.110 0.000 0.658 241 V HN 0.670 nan 8.190 nan 0.000 0.452 242 K N -0.221 120.314 120.400 0.226 0.000 2.097 242 K HA -0.163 4.158 4.320 0.002 0.000 0.205 242 K C 2.173 179.010 176.600 0.395 0.000 1.050 242 K CA 1.770 58.240 56.287 0.305 0.000 0.938 242 K CB -0.224 32.413 32.500 0.227 0.000 0.718 242 K HN 0.459 nan 8.250 nan 0.000 0.442 243 T N 0.719 115.483 114.554 0.350 0.000 2.746 243 T HA -0.128 4.223 4.350 0.002 0.000 0.267 243 T C 1.795 176.804 174.700 0.515 0.000 1.039 243 T CA 1.288 63.671 62.100 0.472 0.000 1.142 243 T CB -0.265 68.927 68.868 0.540 0.000 0.866 243 T HN 0.413 nan 8.240 nan 0.000 0.444 244 A N 1.126 124.220 122.820 0.457 0.000 1.877 244 A HA -0.061 4.260 4.320 0.002 0.000 0.216 244 A C 2.013 179.826 177.584 0.381 0.000 1.186 244 A CA 1.521 53.851 52.037 0.488 0.000 0.620 244 A CB -0.999 18.253 19.000 0.421 0.000 0.822 244 A HN 0.499 nan 8.150 nan 0.000 0.443 245 F N -0.708 119.357 119.950 0.192 0.000 2.102 245 F HA -0.188 4.340 4.527 0.002 0.000 0.298 245 F C 2.088 177.846 175.800 -0.070 0.000 1.105 245 F CA 1.698 59.712 58.000 0.023 0.000 1.239 245 F CB -0.560 38.427 39.000 -0.021 0.000 0.991 245 F HN 0.296 nan 8.300 nan 0.000 0.474 246 Y N 0.310 120.486 120.300 -0.206 0.000 2.224 246 Y HA -0.197 4.354 4.550 0.002 0.000 0.289 246 Y C 2.349 178.151 175.900 -0.163 0.000 1.146 246 Y CA 1.708 59.576 58.100 -0.387 0.000 1.182 246 Y CB -0.530 37.445 38.460 -0.807 0.000 0.983 246 Y HN 0.089 nan 8.280 nan 0.000 0.524 247 L N -1.504 119.827 121.223 0.179 0.000 2.109 247 L HA -0.154 4.187 4.340 0.002 0.000 0.207 247 L C 2.617 179.372 176.870 -0.191 0.000 1.086 247 L CA 0.863 55.806 54.840 0.170 0.000 0.760 247 L CB -0.749 41.484 42.059 0.290 0.000 0.910 247 L HN 0.196 nan 8.230 nan 0.000 0.437 248 A N 0.069 122.609 122.820 -0.467 0.000 1.873 248 A HA -0.257 4.064 4.320 0.002 0.000 0.215 248 A C 2.250 179.500 177.584 -0.556 0.000 1.186 248 A CA 1.800 53.346 52.037 -0.818 0.000 0.616 248 A CB -0.505 17.848 19.000 -1.078 0.000 0.823 248 A HN 0.465 nan 8.150 nan 0.000 0.442 249 E N -1.123 118.679 120.200 -0.664 0.000 2.058 249 E HA -0.242 4.109 4.350 0.002 0.000 0.194 249 E C 1.799 178.224 176.600 -0.291 0.000 0.997 249 E CA 1.598 57.645 56.400 -0.588 0.000 0.801 249 E CB -0.325 28.856 29.700 -0.865 0.000 0.746 249 E HN 0.581 nan 8.360 nan 0.000 0.450 250 F N 0.728 120.525 119.950 -0.254 0.000 2.069 250 F HA -0.222 4.306 4.527 0.002 0.000 0.298 250 F C 1.983 177.726 175.800 -0.094 0.000 1.113 250 F CA 1.715 59.648 58.000 -0.111 0.000 1.214 250 F CB -0.675 38.312 39.000 -0.021 0.000 0.978 250 F HN 0.145 nan 8.300 nan 0.000 0.474 251 F N 0.709 120.357 119.950 -0.504 0.000 2.134 251 F HA -0.139 4.389 4.527 0.002 0.000 0.299 251 F C 2.167 177.701 175.800 -0.444 0.000 1.097 251 F CA 1.692 59.370 58.000 -0.536 0.000 1.264 251 F CB -1.056 37.676 39.000 -0.446 0.000 1.001 251 F HN -0.121 nan 8.300 nan 0.000 0.479 252 V N 0.821 120.411 119.914 -0.539 0.000 2.407 252 V HA -0.296 3.825 4.120 0.002 0.000 0.248 252 V C 2.268 178.101 176.094 -0.436 0.000 1.055 252 V CA 1.970 63.944 62.300 -0.544 0.000 1.049 252 V CB -0.834 30.757 31.823 -0.387 0.000 0.662 252 V HN 0.365 nan 8.190 nan 0.000 0.455 253 N N -0.098 118.372 118.700 -0.383 0.000 2.244 253 N HA -0.135 4.606 4.740 0.002 0.000 0.183 253 N C 1.840 177.162 175.510 -0.315 0.000 1.016 253 N CA 0.961 53.834 53.050 -0.296 0.000 0.866 253 N CB -0.123 38.226 38.487 -0.229 0.000 0.980 253 N HN 0.491 nan 8.380 nan 0.000 0.430 254 E N 1.007 120.954 120.200 -0.422 0.000 2.106 254 E HA -0.026 4.325 4.350 0.002 0.000 0.192 254 E C 1.718 178.209 176.600 -0.181 0.000 0.984 254 E CA 0.485 56.741 56.400 -0.240 0.000 0.806 254 E CB -0.193 29.384 29.700 -0.205 0.000 0.750 254 E HN 0.292 nan 8.360 nan 0.000 0.458 255 A N 1.067 123.655 122.820 -0.386 0.000 2.121 255 A HA -0.101 4.220 4.320 0.002 0.000 0.218 255 A C 1.929 179.358 177.584 -0.257 0.000 1.154 255 A CA 0.624 52.426 52.037 -0.393 0.000 0.679 255 A CB -0.303 18.355 19.000 -0.571 0.000 0.795 255 A HN 0.062 nan 8.150 nan 0.000 0.458 256 R N -0.354 120.011 120.500 -0.225 0.000 2.313 256 R HA 0.064 4.405 4.340 0.002 0.000 0.199 256 R C 0.758 176.974 176.300 -0.140 0.000 0.958 256 R CA 0.463 56.465 56.100 -0.163 0.000 1.047 256 R CB -0.007 30.200 30.300 -0.153 0.000 0.955 256 R HN 0.408 nan 8.270 nan 0.000 0.481 257 K N 1.072 121.380 120.400 -0.153 0.000 2.476 257 K HA 0.010 4.331 4.320 0.002 0.000 0.196 257 K C -0.226 176.320 176.600 -0.089 0.000 1.025 257 K CA 0.087 56.264 56.287 -0.184 0.000 1.138 257 K CB 0.014 32.256 32.500 -0.430 0.000 0.860 257 K HN 0.252 nan 8.250 nan 0.000 0.515 258 N N -1.514 117.151 118.700 -0.058 0.000 2.571 258 N HA 0.161 4.902 4.740 0.002 0.000 0.273 258 N C -0.522 175.000 175.510 0.019 0.000 1.340 258 N CA -0.965 52.074 53.050 -0.018 0.000 0.789 258 N CB 0.616 39.031 38.487 -0.120 0.000 1.514 258 N HN -0.267 nan 8.380 nan 0.000 0.499 259 N N -1.028 117.749 118.700 0.128 0.000 2.321 259 N HA 0.071 4.812 4.740 0.002 0.000 0.242 259 N C -0.757 174.957 175.510 0.340 0.000 1.141 259 N CA -0.142 53.006 53.050 0.164 0.000 0.864 259 N CB -0.232 38.326 38.487 0.118 0.000 1.100 259 N HN 0.560 nan 8.380 nan 0.000 0.510 260 H N 1.507 120.647 119.070 0.117 0.000 2.871 260 H HA 0.057 4.615 4.556 0.002 0.000 0.355 260 H C 0.295 175.746 175.328 0.205 0.000 1.092 260 H CA 0.399 56.508 56.048 0.102 0.000 1.420 260 H CB 0.592 30.350 29.762 -0.007 0.000 1.400 260 H HN 0.340 nan 8.280 nan 0.000 0.604 261 H N 0.634 119.746 119.070 0.069 0.000 3.024 261 H HA 0.134 4.692 4.556 0.002 0.000 0.324 261 H C -1.497 173.856 175.328 0.041 0.000 1.347 261 H CA -0.917 55.193 56.048 0.103 0.000 1.182 261 H CB 0.089 29.916 29.762 0.109 0.000 1.889 261 H HN 0.306 nan 8.280 nan 0.000 0.528 262 F N 1.700 121.667 119.950 0.028 0.000 2.444 262 F HA 0.206 4.734 4.527 0.002 0.000 0.331 262 F C 2.171 177.939 175.800 -0.052 0.000 1.167 262 F CA -0.129 57.853 58.000 -0.030 0.000 1.262 262 F CB 0.847 39.866 39.000 0.032 0.000 1.196 262 F HN 0.530 nan 8.300 nan 0.000 0.583 263 K N 0.318 120.775 120.400 0.095 0.000 2.097 263 K HA -0.068 4.253 4.320 0.002 0.000 0.206 263 K C 0.364 177.036 176.600 0.121 0.000 1.049 263 K CA 1.461 57.780 56.287 0.053 0.000 0.933 263 K CB -0.128 32.389 32.500 0.028 0.000 0.717 263 K HN 0.655 nan 8.250 nan 0.000 0.442 264 S N -1.332 114.464 115.700 0.160 0.000 2.607 264 S HA 0.193 4.664 4.470 0.002 0.000 0.273 264 S C 0.445 175.108 174.600 0.104 0.000 1.148 264 S CA -1.036 57.235 58.200 0.118 0.000 0.833 264 S CB 2.126 65.374 63.200 0.079 0.000 1.130 264 S HN 0.161 nan 8.310 nan 0.000 0.470 265 E N 0.764 121.001 120.200 0.063 0.000 2.150 265 E HA -0.126 4.226 4.350 0.002 0.000 0.193 265 E C 1.839 178.433 176.600 -0.011 0.000 0.985 265 E CA 1.511 57.925 56.400 0.024 0.000 0.814 265 E CB -0.151 29.563 29.700 0.023 0.000 0.752 265 E HN 0.759 nan 8.360 nan 0.000 0.466 266 S N 0.456 116.160 115.700 0.008 0.000 2.383 266 S HA -0.121 4.350 4.470 0.002 0.000 0.227 266 S C 1.781 176.373 174.600 -0.013 0.000 1.026 266 S CA 0.704 58.904 58.200 -0.001 0.000 0.981 266 S CB -0.139 63.069 63.200 0.014 0.000 0.818 266 S HN 0.190 nan 8.310 nan 0.000 0.472 267 E N 1.411 121.622 120.200 0.018 0.000 2.106 267 E HA -0.106 4.246 4.350 0.002 0.000 0.192 267 E C 2.093 178.600 176.600 -0.155 0.000 0.984 267 E CA 1.057 57.488 56.400 0.052 0.000 0.806 267 E CB -0.343 29.482 29.700 0.207 0.000 0.750 267 E HN 0.811 nan 8.360 nan 0.000 0.458 268 E N 0.991 120.973 120.200 -0.363 0.000 2.031 268 E HA -0.219 4.132 4.350 0.002 0.000 0.193 268 E C 2.090 178.401 176.600 -0.481 0.000 0.994 268 E CA 1.178 57.030 56.400 -0.914 0.000 0.800 268 E CB -0.003 29.377 29.700 -0.533 0.000 0.752 268 E HN 0.217 nan 8.360 nan 0.000 0.447 269 E N 0.463 120.537 120.200 -0.211 0.000 2.085 269 E HA -0.237 4.114 4.350 0.002 0.000 0.194 269 E C 1.920 178.488 176.600 -0.054 0.000 0.994 269 E CA 1.373 57.723 56.400 -0.084 0.000 0.801 269 E CB 0.081 29.762 29.700 -0.032 0.000 0.743 269 E HN 0.126 nan 8.360 nan 0.000 0.453 270 K N -0.510 119.856 120.400 -0.057 0.000 2.283 270 K HA -0.044 4.277 4.320 0.002 0.000 0.202 270 K C 1.836 178.463 176.600 0.045 0.000 1.048 270 K CA 0.772 57.053 56.287 -0.010 0.000 0.948 270 K CB 0.114 32.619 32.500 0.008 0.000 0.742 270 K HN 0.122 nan 8.250 nan 0.000 0.458 271 A N 0.937 123.752 122.820 -0.007 0.000 2.081 271 A HA 0.110 4.431 4.320 0.002 0.000 0.214 271 A C 0.897 178.540 177.584 0.098 0.000 1.158 271 A CA 0.039 52.124 52.037 0.080 0.000 0.724 271 A CB -0.076 18.969 19.000 0.075 0.000 0.826 271 A HN 0.078 nan 8.150 nan 0.000 0.463 272 L N -0.350 120.874 121.223 0.001 0.000 2.467 272 L HA 0.043 4.384 4.340 0.002 0.000 0.270 272 L C 1.610 178.530 176.870 0.083 0.000 1.205 272 L CA -0.372 54.436 54.840 -0.054 0.000 0.828 272 L CB 0.323 42.289 42.059 -0.156 0.000 1.101 272 L HN 0.299 nan 8.230 nan 0.000 0.479 273 I N 1.397 121.907 120.570 -0.101 0.000 2.657 273 I HA -0.276 3.895 4.170 0.002 0.000 0.261 273 I C 1.818 178.070 176.117 0.225 0.000 1.212 273 I CA 1.435 62.742 61.300 0.012 0.000 1.453 273 I CB -0.402 37.424 38.000 -0.290 0.000 1.092 273 I HN 0.460 nan 8.210 nan 0.000 0.452 274 Y N -0.533 119.874 120.300 0.178 0.000 2.403 274 Y HA -0.202 4.349 4.550 0.002 0.000 0.291 274 Y C 1.997 177.963 175.900 0.110 0.000 1.143 274 Y CA 0.143 58.325 58.100 0.137 0.000 1.257 274 Y CB -0.220 38.279 38.460 0.066 0.000 0.984 274 Y HN 0.215 nan 8.280 nan 0.000 0.550 275 Q N -0.249 119.678 119.800 0.211 0.000 2.415 275 Q HA 0.094 4.435 4.340 0.002 0.000 0.206 275 Q C -0.935 174.800 176.000 -0.443 0.000 0.946 275 Q CA 0.519 56.236 55.803 -0.144 0.000 0.951 275 Q CB -0.127 28.421 28.738 -0.317 0.000 1.026 275 Q HN 0.326 nan 8.270 nan 0.000 0.510 276 F N -1.048 119.032 119.950 0.216 0.000 2.577 276 F HA 0.439 4.967 4.527 0.002 0.000 0.318 276 F C 0.172 176.152 175.800 0.299 0.000 1.065 276 F CA -1.164 56.984 58.000 0.246 0.000 0.929 276 F CB 1.790 40.972 39.000 0.304 0.000 1.237 276 F HN -0.406 nan 8.300 nan 0.000 0.468 277 S N 3.525 119.421 115.700 0.326 0.000 2.478 277 S HA 0.649 5.120 4.470 0.002 0.000 0.312 277 S C -2.753 171.790 174.600 -0.095 0.000 1.094 277 S CA -1.617 56.660 58.200 0.130 0.000 1.081 277 S CB 1.131 64.376 63.200 0.076 0.000 1.007 277 S HN 0.373 nan 8.310 nan 0.000 0.475 278 P HA 0.460 nan 4.420 nan 0.000 0.278 278 P C -0.719 176.424 177.300 -0.262 0.000 1.266 278 P CA -0.706 62.018 63.100 -0.625 0.000 0.807 278 P CB 0.648 31.715 31.700 -1.056 0.000 1.094 279 I N -2.356 118.076 120.570 -0.229 0.000 2.603 279 I HA 0.447 4.618 4.170 0.002 0.000 0.300 279 I C -0.606 175.454 176.117 -0.095 0.000 1.017 279 I CA -1.518 59.692 61.300 -0.149 0.000 1.098 279 I CB 1.748 39.572 38.000 -0.294 0.000 1.279 279 I HN 0.152 nan 8.210 nan 0.000 0.437 280 Y N 4.309 124.532 120.300 -0.129 0.000 2.496 280 Y HA 0.275 4.826 4.550 0.002 0.000 0.334 280 Y C 0.976 176.818 175.900 -0.098 0.000 1.080 280 Y CA 0.280 58.333 58.100 -0.079 0.000 1.355 280 Y CB 0.875 39.311 38.460 -0.039 0.000 1.193 280 Y HN 0.774 nan 8.280 nan 0.000 0.523 281 T N 0.464 114.672 114.554 -0.576 0.000 3.170 281 T HA 0.203 4.554 4.350 0.002 0.000 0.288 281 T C 1.605 175.968 174.700 -0.562 0.000 0.992 281 T CA 0.160 61.970 62.100 -0.483 0.000 0.909 281 T CB -0.013 68.717 68.868 -0.231 0.000 1.133 281 T HN 0.707 nan 8.240 nan 0.000 0.530 282 G N 3.172 111.349 108.800 -1.038 0.000 2.462 282 G HA2 -0.226 3.735 3.960 0.002 0.000 0.220 282 G HA3 -0.226 3.735 3.960 0.002 0.000 0.220 282 G C 1.482 176.204 174.900 -0.298 0.000 1.121 282 G CA 0.966 45.734 45.100 -0.554 0.000 0.758 282 G HN 0.682 nan 8.290 nan 0.000 0.559 283 N N 0.599 119.099 118.700 -0.333 0.000 2.280 283 N HA 0.063 4.804 4.740 0.002 0.000 0.192 283 N C 1.719 177.170 175.510 -0.098 0.000 1.109 283 N CA 0.673 53.662 53.050 -0.102 0.000 0.855 283 N CB -0.066 38.434 38.487 0.020 0.000 0.974 283 N HN 0.611 nan 8.380 nan 0.000 0.482 284 I N -3.516 116.964 120.570 -0.151 0.000 4.327 284 I HA 0.383 4.554 4.170 0.002 0.000 0.331 284 I C 0.170 176.217 176.117 -0.117 0.000 1.348 284 I CA -0.437 60.799 61.300 -0.107 0.000 1.152 284 I CB 0.369 38.312 38.000 -0.096 0.000 1.151 284 I HN 0.084 nan 8.210 nan 0.000 0.410 285 S N 0.494 116.105 115.700 -0.149 0.000 2.819 285 S HA 0.383 4.854 4.470 0.002 0.000 0.299 285 S C 0.586 175.039 174.600 -0.246 0.000 1.192 285 S CA 0.165 58.266 58.200 -0.165 0.000 0.847 285 S CB 1.179 64.323 63.200 -0.092 0.000 1.224 285 S HN 0.216 nan 8.310 nan 0.000 0.537 286 S N -0.604 114.823 115.700 -0.456 0.000 2.593 286 S HA 0.353 4.824 4.470 0.002 0.000 0.217 286 S C -0.248 173.955 174.600 -0.662 0.000 0.966 286 S CA -0.417 57.415 58.200 -0.613 0.000 0.914 286 S CB -0.880 61.818 63.200 -0.837 0.000 0.776 286 S HN 0.520 nan 8.310 nan 0.000 0.523 287 F N 1.717 121.595 119.950 -0.120 0.000 2.450 287 F HA 0.529 5.057 4.527 0.002 0.000 0.332 287 F C 1.505 177.254 175.800 -0.085 0.000 1.093 287 F CA -1.265 56.688 58.000 -0.077 0.000 1.003 287 F CB 1.187 40.173 39.000 -0.022 0.000 1.151 287 F HN -0.193 nan 8.300 nan 0.000 0.474 288 Q N 1.027 120.939 119.800 0.186 0.000 2.079 288 Q HA -0.033 4.308 4.340 0.002 0.000 0.200 288 Q C -0.205 175.851 176.000 0.094 0.000 0.974 288 Q CA 1.346 57.242 55.803 0.155 0.000 0.840 288 Q CB 0.010 28.928 28.738 0.299 0.000 0.898 288 Q HN 0.724 nan 8.270 nan 0.000 0.430 289 Q N -1.390 118.483 119.800 0.122 0.000 2.379 289 Q HA 0.506 4.847 4.340 0.002 0.000 0.278 289 Q C -1.464 174.540 176.000 0.007 0.000 1.068 289 Q CA -0.488 55.337 55.803 0.037 0.000 0.816 289 Q CB 2.750 31.509 28.738 0.035 0.000 1.387 289 Q HN 0.035 nan 8.270 nan 0.000 0.413 290 C N 1.351 120.603 119.300 -0.079 0.000 2.609 290 C HA 0.487 4.948 4.460 0.002 0.000 0.313 290 C C -1.220 173.701 174.990 -0.115 0.000 1.175 290 C CA -0.799 58.209 59.018 -0.017 0.000 1.434 290 C CB 0.739 28.485 27.740 0.010 0.000 2.005 290 C HN 0.761 nan 8.230 nan 0.000 0.471 291 Y N 3.597 123.893 120.300 -0.008 0.000 2.365 291 Y HA 0.533 5.084 4.550 0.002 0.000 0.340 291 Y C 0.589 176.294 175.900 -0.325 0.000 1.016 291 Y CA -0.259 57.721 58.100 -0.200 0.000 1.196 291 Y CB 0.399 38.754 38.460 -0.176 0.000 1.167 291 Y HN 0.364 nan 8.280 nan 0.000 0.509 292 I N 5.023 125.410 120.570 -0.305 0.000 2.412 292 I HA 0.368 4.539 4.170 0.002 0.000 0.296 292 I C -0.639 175.267 176.117 -0.350 0.000 0.987 292 I CA -1.308 59.910 61.300 -0.136 0.000 1.180 292 I CB 0.850 38.876 38.000 0.043 0.000 1.340 292 I HN 0.384 nan 8.210 nan 0.000 0.455 293 F N 2.491 122.604 119.950 0.272 0.000 2.577 293 F HA 0.447 4.976 4.527 0.002 0.000 0.318 293 F C 0.350 176.342 175.800 0.320 0.000 1.065 293 F CA -0.893 57.266 58.000 0.266 0.000 0.929 293 F CB 1.200 40.298 39.000 0.163 0.000 1.237 293 F HN 0.380 nan 8.300 nan 0.000 0.468 294 D N 0.000 120.677 120.400 0.461 0.000 6.856 294 D HA 0.000 4.641 4.640 0.002 0.000 0.175 294 D CA 0.000 54.217 54.000 0.362 0.000 0.868 294 D CB 0.000 40.951 40.800 0.252 0.000 0.688 294 D HN 0.000 nan 8.370 nan 0.000 0.683