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 1vln_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 D N 0.971 121.365 120.400 -0.010 0.000 2.387 2 D HA 0.626 5.168 4.640 -0.163 0.000 0.255 2 D C 0.089 176.395 176.300 0.010 0.000 1.081 2 D CA 0.381 54.373 54.000 -0.013 0.000 0.994 2 D CB 1.533 42.298 40.800 -0.058 0.000 1.127 2 D HN 0.732 nan 8.370 nan 0.000 0.513 3 T N -1.438 113.130 114.554 0.024 0.000 2.833 3 T HA 0.571 4.823 4.350 -0.163 0.000 0.297 3 T C -0.358 174.367 174.700 0.042 0.000 1.015 3 T CA -0.833 61.299 62.100 0.053 0.000 0.963 3 T CB 0.259 69.173 68.868 0.076 0.000 0.955 3 T HN 0.144 nan 8.240 nan 0.000 0.449 4 I N 3.433 124.027 120.570 0.040 0.000 2.493 4 I HA 0.583 4.654 4.170 -0.163 0.000 0.298 4 I C -0.456 175.723 176.117 0.102 0.000 0.998 4 I CA -1.382 59.920 61.300 0.004 0.000 1.137 4 I CB 1.994 39.842 38.000 -0.254 0.000 1.310 4 I HN 0.493 nan 8.210 nan 0.000 0.445 5 V N 4.619 124.591 119.914 0.096 0.000 2.482 5 V HA 0.786 4.808 4.120 -0.163 0.000 0.295 5 V C -0.086 176.080 176.094 0.119 0.000 1.026 5 V CA -0.384 61.991 62.300 0.126 0.000 0.856 5 V CB 1.667 33.553 31.823 0.104 0.000 1.001 5 V HN 0.949 nan 8.190 nan 0.000 0.424 6 A N 4.390 127.310 122.820 0.167 0.000 2.527 6 A HA 0.934 5.156 4.320 -0.163 0.000 0.293 6 A C -1.322 176.382 177.584 0.199 0.000 1.117 6 A CA -0.635 51.501 52.037 0.166 0.000 0.723 6 A CB 2.380 21.465 19.000 0.141 0.000 1.313 6 A HN 0.604 nan 8.150 nan 0.000 0.411 7 V N 2.567 122.618 119.914 0.230 0.000 2.305 7 V HA 0.257 4.279 4.120 -0.163 0.000 0.275 7 V C -0.061 176.120 176.094 0.145 0.000 1.020 7 V CA -0.378 62.049 62.300 0.211 0.000 0.811 7 V CB 0.841 32.843 31.823 0.298 0.000 1.031 7 V HN 0.985 nan 8.190 nan 0.000 0.439 8 E N 5.024 125.277 120.200 0.088 0.000 2.331 8 E HA 0.494 4.746 4.350 -0.163 0.000 0.272 8 E C -1.145 175.401 176.600 -0.089 0.000 1.036 8 E CA -0.777 55.639 56.400 0.027 0.000 0.864 8 E CB 1.519 31.251 29.700 0.054 0.000 1.035 8 E HN 0.342 nan 8.360 nan 0.000 0.408 9 L N 3.245 124.374 121.223 -0.157 0.000 2.435 9 L HA 0.212 4.454 4.340 -0.163 0.000 0.253 9 L C -0.712 176.119 176.870 -0.065 0.000 1.087 9 L CA -0.337 54.274 54.840 -0.382 0.000 0.950 9 L CB 0.845 42.538 42.059 -0.610 0.000 1.304 9 L HN 0.589 nan 8.230 nan 0.000 0.453 10 D N 0.549 120.902 120.400 -0.079 0.000 2.336 10 D HA 0.120 4.662 4.640 -0.163 0.000 0.249 10 D C 1.312 177.674 176.300 0.103 0.000 1.213 10 D CA 0.153 54.107 54.000 -0.077 0.000 0.870 10 D CB 1.301 41.811 40.800 -0.482 0.000 1.076 10 D HN 0.576 nan 8.370 nan 0.000 0.483 11 T N 1.117 115.789 114.554 0.197 0.000 3.054 11 T HA -0.018 4.234 4.350 -0.163 0.000 0.259 11 T C 0.701 175.479 174.700 0.129 0.000 1.092 11 T CA 0.288 62.485 62.100 0.162 0.000 1.121 11 T CB -0.058 68.894 68.868 0.141 0.000 0.912 11 T HN 0.346 nan 8.240 nan 0.000 0.489 12 Y N 2.649 122.972 120.300 0.037 0.000 2.341 12 Y HA 0.512 4.964 4.550 -0.164 0.000 0.338 12 Y C -3.037 172.920 175.900 0.096 0.000 0.965 12 Y CA -3.076 55.043 58.100 0.032 0.000 1.108 12 Y CB 2.039 40.526 38.460 0.045 0.000 1.180 12 Y HN -0.066 nan 8.280 nan 0.000 0.458 13 P HA 0.215 nan 4.420 nan 0.000 0.279 13 P C -1.422 175.793 177.300 -0.142 0.000 1.318 13 P CA -0.038 62.957 63.100 -0.175 0.000 0.819 13 P CB 0.283 31.829 31.700 -0.257 0.000 0.927 14 N N 1.209 119.956 118.700 0.078 0.000 3.194 14 N HA 0.058 4.700 4.740 -0.163 0.000 0.271 14 N C 1.217 176.747 175.510 0.034 0.000 1.308 14 N CA -0.210 52.919 53.050 0.131 0.000 1.042 14 N CB 0.113 38.710 38.487 0.184 0.000 1.310 14 N HN 0.322 nan 8.380 nan 0.000 0.502 15 T N -2.380 112.164 114.554 -0.017 0.000 2.849 15 T HA -0.252 4.000 4.350 -0.163 0.000 0.270 15 T C 1.414 176.101 174.700 -0.022 0.000 1.066 15 T CA 1.264 63.334 62.100 -0.050 0.000 1.130 15 T CB -0.158 68.672 68.868 -0.063 0.000 0.864 15 T HN 0.474 nan 8.240 nan 0.000 0.481 16 D N 2.529 122.935 120.400 0.010 0.000 2.309 16 D HA -0.125 4.417 4.640 -0.163 0.000 0.212 16 D C 1.550 177.851 176.300 0.001 0.000 0.968 16 D CA 0.975 54.982 54.000 0.012 0.000 0.882 16 D CB -0.388 40.432 40.800 0.033 0.000 0.918 16 D HN 0.794 nan 8.370 nan 0.000 0.503 17 I N -5.727 114.841 120.570 -0.002 0.000 3.813 17 I HA 0.574 4.646 4.170 -0.163 0.000 0.323 17 I C 1.070 177.165 176.117 -0.037 0.000 1.536 17 I CA -0.317 60.973 61.300 -0.017 0.000 1.083 17 I CB 1.152 39.147 38.000 -0.007 0.000 1.265 17 I HN 0.010 nan 8.210 nan 0.000 0.507 18 G N 0.507 109.278 108.800 -0.050 0.000 2.195 18 G HA2 -0.226 3.636 3.960 -0.163 0.000 0.224 18 G HA3 -0.226 3.636 3.960 -0.163 0.000 0.224 18 G C -0.224 174.607 174.900 -0.115 0.000 0.990 18 G CA -0.042 45.012 45.100 -0.076 0.000 0.639 18 G HN 0.435 nan 8.290 nan 0.000 0.514 19 D N 2.528 122.866 120.400 -0.103 0.000 2.414 19 D HA 0.433 4.975 4.640 -0.163 0.000 0.242 19 D C -1.254 174.846 176.300 -0.335 0.000 1.129 19 D CA -0.846 53.040 54.000 -0.188 0.000 0.885 19 D CB 1.295 42.080 40.800 -0.024 0.000 1.198 19 D HN 0.221 nan 8.370 nan 0.000 0.437 20 P HA 0.044 nan 4.420 nan 0.000 0.274 20 P C -0.147 176.751 177.300 -0.670 0.000 1.260 20 P CA -0.333 62.360 63.100 -0.679 0.000 0.793 20 P CB 0.394 31.520 31.700 -0.958 0.000 1.048 21 S N -1.002 114.298 115.700 -0.667 0.000 2.871 21 S HA 0.223 4.595 4.470 -0.163 0.000 0.254 21 S C -0.076 174.369 174.600 -0.259 0.000 1.088 21 S CA -0.259 57.712 58.200 -0.381 0.000 1.166 21 S CB -1.529 61.557 63.200 -0.189 0.000 0.826 21 S HN 0.483 nan 8.310 nan 0.000 0.471 22 Y N -4.367 115.935 120.300 0.003 0.000 2.677 22 Y HA 0.730 5.182 4.550 -0.164 0.000 0.334 22 Y C -3.638 172.386 175.900 0.208 0.000 1.196 22 Y CA -3.556 54.572 58.100 0.047 0.000 1.059 22 Y CB -0.287 38.199 38.460 0.042 0.000 1.315 22 Y HN -0.187 nan 8.280 nan 0.000 0.455 23 P HA 0.198 nan 4.420 nan 0.000 0.269 23 P C -0.755 176.931 177.300 0.643 0.000 1.209 23 P CA 0.819 64.141 63.100 0.369 0.000 0.776 23 P CB 0.293 32.049 31.700 0.093 0.000 0.876 24 H N 0.860 120.237 119.070 0.512 0.000 2.948 24 H HA 0.597 5.055 4.556 -0.163 0.000 0.315 24 H C -0.838 174.663 175.328 0.288 0.000 1.360 24 H CA -1.079 55.241 56.048 0.454 0.000 1.125 24 H CB 0.618 30.599 29.762 0.365 0.000 1.844 24 H HN 0.285 nan 8.280 nan 0.000 0.529 25 I N -1.119 119.569 120.570 0.198 0.000 2.646 25 I HA 0.896 4.968 4.170 -0.163 0.000 0.299 25 I C -0.258 175.925 176.117 0.110 0.000 1.036 25 I CA -0.855 60.427 61.300 -0.029 0.000 1.074 25 I CB 2.324 40.208 38.000 -0.192 0.000 1.258 25 I HN 0.840 nan 8.210 nan 0.000 0.430 26 G N 5.244 114.089 108.800 0.076 0.000 2.677 26 G HA2 0.580 4.442 3.960 -0.163 0.000 0.291 26 G HA3 0.580 4.442 3.960 -0.163 0.000 0.291 26 G C -1.379 173.567 174.900 0.077 0.000 1.435 26 G CA -0.752 44.409 45.100 0.102 0.000 0.826 26 G HN 0.513 nan 8.290 nan 0.000 0.491 27 I N 1.568 122.165 120.570 0.045 0.000 2.354 27 I HA 0.342 4.414 4.170 -0.163 0.000 0.292 27 I C -1.080 175.033 176.117 -0.005 0.000 0.989 27 I CA -0.682 60.648 61.300 0.050 0.000 1.188 27 I CB 1.530 39.555 38.000 0.042 0.000 1.342 27 I HN 0.287 nan 8.210 nan 0.000 0.457 28 D N 7.200 127.641 120.400 0.069 0.000 2.408 28 D HA 0.425 4.967 4.640 -0.163 0.000 0.243 28 D C -0.207 176.159 176.300 0.109 0.000 1.075 28 D CA -0.247 53.789 54.000 0.060 0.000 0.832 28 D CB 2.681 43.585 40.800 0.173 0.000 1.162 28 D HN 0.154 nan 8.370 nan 0.000 0.515 29 I N 2.347 122.945 120.570 0.048 0.000 2.405 29 I HA 0.129 4.201 4.170 -0.163 0.000 0.280 29 I C 0.888 177.058 176.117 0.088 0.000 1.027 29 I CA -0.488 60.872 61.300 0.100 0.000 1.161 29 I CB 0.660 38.730 38.000 0.117 0.000 1.300 29 I HN 0.458 nan 8.210 nan 0.000 0.463 30 K N 1.630 122.133 120.400 0.171 0.000 3.349 30 K HA -0.205 4.017 4.320 -0.163 0.000 0.310 30 K C 0.294 176.934 176.600 0.066 0.000 1.267 30 K CA 1.151 57.545 56.287 0.178 0.000 0.920 30 K CB -0.765 31.797 32.500 0.102 0.000 1.240 30 K HN 0.636 nan 8.250 nan 0.000 0.453 31 S N -1.100 114.499 115.700 -0.167 0.000 2.547 31 S HA 0.368 4.740 4.470 -0.163 0.000 0.270 31 S C 0.185 174.142 174.600 -1.072 0.000 1.150 31 S CA -0.379 57.473 58.200 -0.580 0.000 0.850 31 S CB 2.290 65.320 63.200 -0.284 0.000 1.118 31 S HN 0.033 nan 8.310 nan 0.000 0.461 32 V N 3.072 122.256 119.914 -1.217 0.000 2.871 32 V HA 0.235 4.257 4.120 -0.163 0.000 0.256 32 V C 0.845 176.734 176.094 -0.342 0.000 1.082 32 V CA 1.109 62.889 62.300 -0.867 0.000 1.105 32 V CB -0.429 31.075 31.823 -0.532 0.000 0.713 32 V HN 0.710 nan 8.190 nan 0.000 0.473 33 R N 1.600 121.928 120.500 -0.288 0.000 2.325 33 R HA 0.264 4.506 4.340 -0.163 0.000 0.323 33 R C 0.432 176.643 176.300 -0.149 0.000 1.177 33 R CA -0.061 55.940 56.100 -0.164 0.000 1.018 33 R CB 0.416 30.633 30.300 -0.139 0.000 1.070 33 R HN 0.326 nan 8.270 nan 0.000 0.495 34 S N 2.602 118.240 115.700 -0.103 0.000 2.561 34 S HA -0.043 4.328 4.470 -0.163 0.000 0.294 34 S C 1.254 175.763 174.600 -0.152 0.000 1.294 34 S CA -0.034 58.107 58.200 -0.098 0.000 1.055 34 S CB 0.655 63.841 63.200 -0.023 0.000 0.819 34 S HN 0.465 nan 8.310 nan 0.000 0.503 35 K N 0.933 121.179 120.400 -0.257 0.000 2.305 35 K HA 0.165 4.387 4.320 -0.163 0.000 0.199 35 K C 0.444 176.840 176.600 -0.340 0.000 1.047 35 K CA 0.764 56.802 56.287 -0.416 0.000 0.976 35 K CB 0.016 31.947 32.500 -0.949 0.000 0.765 35 K HN 0.457 nan 8.250 nan 0.000 0.474 36 K N -0.026 120.239 120.400 -0.226 0.000 2.568 36 K HA 0.237 4.459 4.320 -0.163 0.000 0.273 36 K C -1.550 175.048 176.600 -0.003 0.000 0.951 36 K CA -0.403 55.839 56.287 -0.076 0.000 0.854 36 K CB 1.662 34.149 32.500 -0.021 0.000 1.424 36 K HN 0.025 nan 8.250 nan 0.000 0.427 37 T N -0.717 113.866 114.554 0.049 0.000 2.821 37 T HA 0.906 5.157 4.350 -0.163 0.000 0.306 37 T C -1.317 173.471 174.700 0.146 0.000 1.313 37 T CA -0.765 61.404 62.100 0.115 0.000 1.012 37 T CB 1.621 70.547 68.868 0.096 0.000 1.298 37 T HN 0.724 nan 8.240 nan 0.000 0.502 38 A N 1.090 124.034 122.820 0.207 0.000 2.486 38 A HA 0.771 4.993 4.320 -0.163 0.000 0.300 38 A C -0.514 177.234 177.584 0.274 0.000 1.048 38 A CA -1.047 51.104 52.037 0.190 0.000 0.696 38 A CB 1.613 20.690 19.000 0.128 0.000 1.278 38 A HN 1.067 nan 8.150 nan 0.000 0.405 39 K N 1.060 121.555 120.400 0.158 0.000 2.451 39 K HA 0.174 4.396 4.320 -0.163 0.000 0.280 39 K C -1.086 175.642 176.600 0.214 0.000 1.020 39 K CA 0.138 56.439 56.287 0.023 0.000 1.008 39 K CB 0.391 32.624 32.500 -0.445 0.000 0.917 39 K HN 0.636 nan 8.250 nan 0.000 0.478 40 W N 5.762 127.109 121.300 0.079 0.000 2.411 40 W HA 0.323 4.886 4.660 -0.162 0.000 0.317 40 W C -1.086 175.487 176.519 0.090 0.000 1.030 40 W CA -1.219 56.186 57.345 0.100 0.000 1.239 40 W CB 0.713 30.250 29.460 0.128 0.000 1.304 40 W HN 0.514 nan 8.180 nan 0.000 0.437 41 N N 7.038 125.795 118.700 0.096 0.000 3.245 41 N HA 0.036 4.678 4.740 -0.163 0.000 0.296 41 N C 0.466 175.785 175.510 -0.318 0.000 1.254 41 N CA -0.050 52.932 53.050 -0.112 0.000 1.190 41 N CB -0.049 38.428 38.487 -0.017 0.000 1.460 41 N HN 0.546 nan 8.380 nan 0.000 0.538 42 M N 0.607 119.709 119.600 -0.830 0.000 2.246 42 M HA -0.071 4.310 4.480 -0.163 0.000 0.327 42 M C -0.465 175.531 176.300 -0.507 0.000 1.090 42 M CA 0.807 55.557 55.300 -0.916 0.000 1.087 42 M CB 0.439 32.224 32.600 -1.359 0.000 1.587 42 M HN 0.254 nan 8.290 nan 0.000 0.444 43 Q N 3.602 123.079 119.800 -0.538 0.000 2.363 43 Q HA 0.250 4.492 4.340 -0.163 0.000 0.265 43 Q C -1.058 174.782 176.000 -0.266 0.000 1.032 43 Q CA -0.598 54.885 55.803 -0.533 0.000 0.746 43 Q CB 1.111 29.291 28.738 -0.931 0.000 1.237 43 Q HN 0.710 nan 8.270 nan 0.000 0.475 44 N N 0.952 119.555 118.700 -0.162 0.000 2.412 44 N HA 0.070 4.712 4.740 -0.163 0.000 0.258 44 N C 1.021 176.508 175.510 -0.038 0.000 1.236 44 N CA 2.047 55.061 53.050 -0.061 0.000 0.882 44 N CB 0.417 38.872 38.487 -0.053 0.000 1.066 44 N HN 0.806 nan 8.380 nan 0.000 0.465 45 G N 1.772 110.584 108.800 0.020 0.000 2.179 45 G HA2 -0.244 3.618 3.960 -0.163 0.000 0.260 45 G HA3 -0.244 3.618 3.960 -0.163 0.000 0.260 45 G C -0.395 174.523 174.900 0.030 0.000 0.977 45 G CA 0.331 45.447 45.100 0.026 0.000 0.641 45 G HN 0.596 nan 8.290 nan 0.000 0.533 46 K N 0.545 120.964 120.400 0.033 0.000 2.164 46 K HA 0.650 4.872 4.320 -0.163 0.000 0.258 46 K C 0.323 177.035 176.600 0.187 0.000 0.951 46 K CA -0.823 55.506 56.287 0.070 0.000 0.844 46 K CB 2.356 34.825 32.500 -0.051 0.000 1.099 46 K HN 0.127 nan 8.250 nan 0.000 0.435 47 V N 1.814 121.784 119.914 0.094 0.000 2.555 47 V HA 0.365 4.386 4.120 -0.163 0.000 0.286 47 V C 0.996 176.959 176.094 -0.218 0.000 1.044 47 V CA -0.203 62.054 62.300 -0.071 0.000 1.026 47 V CB 0.882 32.673 31.823 -0.052 0.000 0.981 47 V HN 0.891 nan 8.190 nan 0.000 0.480 48 G N 3.163 111.443 108.800 -0.866 0.000 2.788 48 G HA2 0.750 4.612 3.960 -0.163 0.000 0.293 48 G HA3 0.750 4.612 3.960 -0.163 0.000 0.293 48 G C -0.855 173.465 174.900 -0.967 0.000 1.305 48 G CA -0.533 43.839 45.100 -1.212 0.000 1.005 48 G HN 0.606 nan 8.290 nan 0.000 0.496 49 T N -0.426 113.839 114.554 -0.481 0.000 2.912 49 T HA 0.677 4.929 4.350 -0.163 0.000 0.299 49 T C -0.579 174.046 174.700 -0.125 0.000 1.052 49 T CA -0.147 61.828 62.100 -0.208 0.000 0.996 49 T CB 1.788 70.564 68.868 -0.154 0.000 1.070 49 T HN 1.038 nan 8.240 nan 0.000 0.465 50 A N 2.119 124.738 122.820 -0.334 0.000 2.330 50 A HA 0.709 4.931 4.320 -0.163 0.000 0.313 50 A C -1.281 176.176 177.584 -0.212 0.000 1.124 50 A CA -0.538 51.251 52.037 -0.414 0.000 0.774 50 A CB 0.671 19.131 19.000 -0.900 0.000 1.198 50 A HN 0.892 nan 8.150 nan 0.000 0.465 51 H N 1.860 120.826 119.070 -0.173 0.000 2.646 51 H HA 0.663 5.117 4.556 -0.170 0.000 0.328 51 H C -1.363 173.935 175.328 -0.050 0.000 0.998 51 H CA -0.548 55.446 56.048 -0.090 0.000 1.225 51 H CB 0.613 30.334 29.762 -0.068 0.000 1.457 51 H HN 0.494 nan 8.280 nan 0.000 0.505 52 I N 6.665 127.030 120.570 -0.342 0.000 2.441 52 I HA 0.368 4.440 4.170 -0.163 0.000 0.295 52 I C -0.271 175.651 176.117 -0.325 0.000 0.994 52 I CA -0.594 60.587 61.300 -0.198 0.000 1.144 52 I CB 1.485 39.484 38.000 -0.001 0.000 1.314 52 I HN 0.539 nan 8.210 nan 0.000 0.445 53 I N 2.640 123.062 120.570 -0.247 0.000 2.969 53 I HA 0.710 4.782 4.170 -0.163 0.000 0.307 53 I C -1.664 174.261 176.117 -0.320 0.000 1.149 53 I CA -1.096 60.009 61.300 -0.324 0.000 1.008 53 I CB 2.527 40.367 38.000 -0.266 0.000 1.232 53 I HN 0.599 nan 8.210 nan 0.000 0.435 54 Y N 3.236 123.122 120.300 -0.689 0.000 2.521 54 Y HA 0.488 4.938 4.550 -0.166 0.000 0.328 54 Y C -1.870 173.778 175.900 -0.420 0.000 1.151 54 Y CA -0.653 57.079 58.100 -0.613 0.000 1.054 54 Y CB 1.931 39.831 38.460 -0.934 0.000 1.338 54 Y HN 0.941 nan 8.280 nan 0.000 0.453 55 N N 0.486 118.541 118.700 -1.075 0.000 2.277 55 N HA 0.365 5.007 4.740 -0.163 0.000 0.286 55 N C -0.542 174.507 175.510 -0.768 0.000 1.140 55 N CA -0.298 52.359 53.050 -0.655 0.000 0.799 55 N CB 2.032 40.305 38.487 -0.357 0.000 1.596 55 N HN 0.422 nan 8.380 nan 0.000 0.473 56 S N 0.046 115.561 115.700 -0.308 0.000 2.603 56 S HA -0.033 4.339 4.470 -0.163 0.000 0.229 56 S C 1.133 175.649 174.600 -0.140 0.000 0.972 56 S CA 0.439 58.554 58.200 -0.140 0.000 0.935 56 S CB -0.389 62.829 63.200 0.029 0.000 0.769 56 S HN 0.394 nan 8.310 nan 0.000 0.536 57 V N 2.186 121.996 119.914 -0.174 0.000 2.300 57 V HA -0.044 3.978 4.120 -0.163 0.000 0.241 57 V C 2.247 178.256 176.094 -0.141 0.000 1.034 57 V CA 1.699 63.922 62.300 -0.128 0.000 1.021 57 V CB -0.560 31.195 31.823 -0.113 0.000 0.662 57 V HN 0.411 nan 8.190 nan 0.000 0.458 58 D N -0.583 119.701 120.400 -0.192 0.000 2.194 58 D HA -0.031 4.511 4.640 -0.163 0.000 0.204 58 D C 0.815 177.004 176.300 -0.185 0.000 0.964 58 D CA 0.379 54.275 54.000 -0.173 0.000 0.846 58 D CB -0.080 40.613 40.800 -0.178 0.000 0.962 58 D HN 0.196 nan 8.370 nan 0.000 0.490 59 K N 0.591 120.814 120.400 -0.295 0.000 3.125 59 K HA -0.182 4.040 4.320 -0.163 0.000 0.268 59 K C -0.618 175.951 176.600 -0.052 0.000 1.078 59 K CA 0.415 56.593 56.287 -0.183 0.000 0.775 59 K CB -1.638 30.837 32.500 -0.043 0.000 1.253 59 K HN 0.419 nan 8.250 nan 0.000 0.486 60 R N 0.469 120.881 120.500 -0.147 0.000 2.476 60 R HA 0.361 4.603 4.340 -0.163 0.000 0.305 60 R C -0.215 176.179 176.300 0.157 0.000 0.965 60 R CA -1.118 54.992 56.100 0.017 0.000 0.867 60 R CB 1.224 31.500 30.300 -0.040 0.000 1.176 60 R HN -0.026 nan 8.270 nan 0.000 0.447 61 L N 2.498 123.903 121.223 0.303 0.000 2.295 61 L HA 0.276 4.518 4.340 -0.163 0.000 0.288 61 L C -0.727 176.257 176.870 0.190 0.000 1.079 61 L CA 0.397 55.428 54.840 0.318 0.000 0.830 61 L CB 0.967 43.219 42.059 0.322 0.000 1.200 61 L HN 0.533 nan 8.230 nan 0.000 0.438 62 S N 3.603 119.367 115.700 0.107 0.000 2.537 62 S HA 0.960 5.332 4.470 -0.163 0.000 0.301 62 S C -0.543 174.083 174.600 0.043 0.000 1.092 62 S CA -0.392 57.848 58.200 0.067 0.000 1.048 62 S CB 1.801 65.014 63.200 0.023 0.000 1.053 62 S HN 0.886 nan 8.310 nan 0.000 0.501 63 A N 1.620 124.466 122.820 0.043 0.000 2.515 63 A HA 0.816 5.038 4.320 -0.163 0.000 0.298 63 A C -1.435 176.154 177.584 0.008 0.000 1.059 63 A CA -0.683 51.365 52.037 0.018 0.000 0.698 63 A CB 1.276 20.298 19.000 0.036 0.000 1.289 63 A HN 0.644 nan 8.150 nan 0.000 0.404 64 V N 1.029 120.944 119.914 0.001 0.000 2.638 64 V HA 0.681 4.703 4.120 -0.163 0.000 0.306 64 V C -0.626 175.440 176.094 -0.046 0.000 1.052 64 V CA -0.672 61.628 62.300 0.001 0.000 0.885 64 V CB 1.570 33.418 31.823 0.041 0.000 0.999 64 V HN 0.767 nan 8.190 nan 0.000 0.424 65 V N 3.150 123.023 119.914 -0.068 0.000 2.588 65 V HA 0.907 4.929 4.120 -0.163 0.000 0.304 65 V C -0.074 176.014 176.094 -0.010 0.000 1.042 65 V CA -0.234 62.006 62.300 -0.100 0.000 0.877 65 V CB 1.889 33.544 31.823 -0.281 0.000 0.996 65 V HN 1.135 nan 8.190 nan 0.000 0.425 66 S N 3.271 118.929 115.700 -0.070 0.000 2.625 66 S HA 0.843 5.215 4.470 -0.163 0.000 0.271 66 S C -1.751 172.696 174.600 -0.255 0.000 1.161 66 S CA -0.830 57.345 58.200 -0.042 0.000 0.820 66 S CB 1.839 65.039 63.200 0.000 0.000 1.137 66 S HN 0.426 nan 8.310 nan 0.000 0.470 67 Y N 0.760 121.100 120.300 0.067 0.000 2.499 67 Y HA 0.608 5.061 4.550 -0.161 0.000 0.347 67 Y C -2.425 173.478 175.900 0.006 0.000 0.987 67 Y CA -2.153 55.959 58.100 0.020 0.000 1.044 67 Y CB 1.740 40.219 38.460 0.032 0.000 1.245 67 Y HN 0.514 nan 8.280 nan 0.000 0.461 68 P HA -0.025 nan 4.420 nan 0.000 0.262 68 P C -0.598 176.748 177.300 0.077 0.000 1.182 68 P CA 0.618 63.762 63.100 0.074 0.000 0.761 68 P CB 0.469 32.199 31.700 0.049 0.000 0.795 69 N N -1.244 117.488 118.700 0.054 0.000 2.863 69 N HA -0.220 4.422 4.740 -0.163 0.000 0.245 69 N C 0.342 175.883 175.510 0.051 0.000 1.001 69 N CA 1.476 54.551 53.050 0.042 0.000 0.901 69 N CB -1.600 36.903 38.487 0.028 0.000 1.124 69 N HN 0.660 nan 8.380 nan 0.000 0.582 70 A N -0.313 122.559 122.820 0.086 0.000 2.580 70 A HA 0.679 4.901 4.320 -0.163 0.000 0.275 70 A C -0.374 177.269 177.584 0.098 0.000 1.321 70 A CA -0.287 51.807 52.037 0.095 0.000 0.924 70 A CB 0.611 19.703 19.000 0.154 0.000 1.512 70 A HN 0.127 nan 8.150 nan 0.000 0.492 71 D N -0.152 120.314 120.400 0.110 0.000 2.268 71 D HA 0.510 5.052 4.640 -0.163 0.000 0.249 71 D C 0.088 176.470 176.300 0.137 0.000 1.008 71 D CA 0.040 54.099 54.000 0.097 0.000 0.939 71 D CB 1.456 42.300 40.800 0.075 0.000 1.170 71 D HN 0.579 nan 8.370 nan 0.000 0.468 72 S N -0.241 115.521 115.700 0.104 0.000 2.651 72 S HA 0.815 5.187 4.470 -0.163 0.000 0.291 72 S C -0.574 174.093 174.600 0.112 0.000 1.141 72 S CA -0.907 57.358 58.200 0.108 0.000 1.027 72 S CB 1.524 64.760 63.200 0.060 0.000 1.043 72 S HN 0.529 nan 8.310 nan 0.000 0.530 73 A N 1.517 124.405 122.820 0.115 0.000 2.342 73 A HA 0.777 4.999 4.320 -0.163 0.000 0.323 73 A C -0.202 177.411 177.584 0.049 0.000 1.125 73 A CA -0.731 51.368 52.037 0.103 0.000 0.785 73 A CB 1.214 20.311 19.000 0.161 0.000 1.221 73 A HN 0.853 nan 8.150 nan 0.000 0.463 74 T N 0.772 115.357 114.554 0.051 0.000 2.900 74 T HA 0.642 4.893 4.350 -0.163 0.000 0.295 74 T C -1.231 173.500 174.700 0.052 0.000 1.044 74 T CA -0.513 61.612 62.100 0.041 0.000 0.995 74 T CB 1.630 70.522 68.868 0.041 0.000 1.072 74 T HN 1.090 nan 8.240 nan 0.000 0.473 75 V N 1.794 121.741 119.914 0.054 0.000 2.851 75 V HA 0.783 4.805 4.120 -0.163 0.000 0.307 75 V C -1.398 174.752 176.094 0.093 0.000 1.129 75 V CA -0.274 62.071 62.300 0.075 0.000 0.932 75 V CB 2.380 34.249 31.823 0.077 0.000 1.024 75 V HN 1.003 nan 8.190 nan 0.000 0.426 76 S N 4.881 120.651 115.700 0.117 0.000 2.564 76 S HA 0.810 5.182 4.470 -0.163 0.000 0.274 76 S C -1.947 172.797 174.600 0.240 0.000 1.124 76 S CA -0.501 57.786 58.200 0.145 0.000 0.869 76 S CB 1.957 65.212 63.200 0.093 0.000 1.105 76 S HN 0.867 nan 8.310 nan 0.000 0.472 77 Y N 1.106 121.448 120.300 0.071 0.000 2.399 77 Y HA 0.362 4.814 4.550 -0.164 0.000 0.327 77 Y C -1.782 174.167 175.900 0.083 0.000 1.111 77 Y CA -1.066 57.077 58.100 0.071 0.000 1.047 77 Y CB 1.094 39.600 38.460 0.077 0.000 1.259 77 Y HN 0.627 nan 8.280 nan 0.000 0.434 78 D N 4.542 124.698 120.400 -0.408 0.000 2.338 78 D HA 0.431 4.973 4.640 -0.163 0.000 0.255 78 D C -1.105 174.906 176.300 -0.482 0.000 1.237 78 D CA 0.656 54.465 54.000 -0.319 0.000 0.883 78 D CB 1.186 41.845 40.800 -0.235 0.000 1.087 78 D HN 0.338 nan 8.370 nan 0.000 0.485 79 V N 2.734 122.546 119.914 -0.169 0.000 2.888 79 V HA 0.280 4.301 4.120 -0.163 0.000 0.309 79 V C -1.629 174.510 176.094 0.075 0.000 1.114 79 V CA -0.842 61.410 62.300 -0.080 0.000 0.940 79 V CB 2.467 34.314 31.823 0.040 0.000 1.021 79 V HN 0.365 nan 8.190 nan 0.000 0.426 80 D N 5.288 125.700 120.400 0.021 0.000 2.485 80 D HA 0.307 4.849 4.640 -0.163 0.000 0.221 80 D C 1.233 177.508 176.300 -0.041 0.000 1.112 80 D CA -0.179 53.836 54.000 0.024 0.000 0.911 80 D CB 1.058 41.833 40.800 -0.043 0.000 1.019 80 D HN 0.601 nan 8.370 nan 0.000 0.516 81 L N 2.024 123.224 121.223 -0.038 0.000 2.349 81 L HA -0.174 4.068 4.340 -0.163 0.000 0.220 81 L C 1.158 177.873 176.870 -0.258 0.000 1.130 81 L CA 0.913 55.688 54.840 -0.108 0.000 0.791 81 L CB -0.157 41.806 42.059 -0.159 0.000 0.918 81 L HN 0.241 nan 8.230 nan 0.000 0.444 82 D N -0.029 120.064 120.400 -0.513 0.000 2.264 82 D HA -0.140 4.402 4.640 -0.163 0.000 0.208 82 D C 1.398 177.233 176.300 -0.775 0.000 0.966 82 D CA 0.990 54.241 54.000 -1.248 0.000 0.864 82 D CB -0.143 40.031 40.800 -1.042 0.000 0.933 82 D HN 0.423 nan 8.370 nan 0.000 0.499 83 N N -0.978 117.512 118.700 -0.351 0.000 2.230 83 N HA 0.091 4.733 4.740 -0.163 0.000 0.202 83 N C 0.580 176.053 175.510 -0.062 0.000 1.119 83 N CA -0.107 52.838 53.050 -0.175 0.000 0.851 83 N CB 1.163 39.579 38.487 -0.118 0.000 0.990 83 N HN -0.024 nan 8.380 nan 0.000 0.497 84 V N -0.170 119.721 119.914 -0.040 0.000 3.137 84 V HA 0.257 4.279 4.120 -0.163 0.000 0.236 84 V C 0.381 176.538 176.094 0.105 0.000 1.260 84 V CA 0.397 62.721 62.300 0.041 0.000 1.244 84 V CB 0.507 32.359 31.823 0.048 0.000 1.016 84 V HN 0.075 nan 8.190 nan 0.000 0.477 85 L N 0.483 121.803 121.223 0.162 0.000 2.334 85 L HA 0.501 4.743 4.340 -0.163 0.000 0.270 85 L C -2.447 174.712 176.870 0.481 0.000 1.018 85 L CA -1.796 53.206 54.840 0.268 0.000 0.811 85 L CB 1.846 44.059 42.059 0.257 0.000 1.271 85 L HN 0.048 nan 8.230 nan 0.000 0.443 86 P HA 0.022 nan 4.420 nan 0.000 0.274 86 P C 0.085 177.434 177.300 0.082 0.000 1.260 86 P CA -0.265 62.986 63.100 0.252 0.000 0.793 86 P CB 0.611 32.393 31.700 0.136 0.000 1.048 87 E N -0.467 119.545 120.200 -0.313 0.000 2.112 87 E HA -0.078 4.174 4.350 -0.163 0.000 0.190 87 E C -0.414 175.819 176.600 -0.610 0.000 0.979 87 E CA 0.662 56.468 56.400 -0.990 0.000 0.814 87 E CB 0.107 29.278 29.700 -0.882 0.000 0.762 87 E HN 0.360 nan 8.360 nan 0.000 0.460 88 W N 0.609 121.748 121.300 -0.268 0.000 2.529 88 W HA 0.372 4.934 4.660 -0.164 0.000 0.321 88 W C -0.306 176.160 176.519 -0.089 0.000 1.047 88 W CA -0.769 56.470 57.345 -0.177 0.000 1.216 88 W CB 1.502 30.837 29.460 -0.208 0.000 1.357 88 W HN -0.183 nan 8.180 nan 0.000 0.489 89 V N 0.300 120.300 119.914 0.142 0.000 3.084 89 V HA 0.702 4.724 4.120 -0.163 0.000 0.311 89 V C -0.877 175.254 176.094 0.062 0.000 1.311 89 V CA -1.692 60.655 62.300 0.078 0.000 1.062 89 V CB 2.156 33.993 31.823 0.023 0.000 1.113 89 V HN 0.515 nan 8.190 nan 0.000 0.468 90 R N -0.213 120.281 120.500 -0.009 0.000 2.725 90 R HA 0.806 5.048 4.340 -0.163 0.000 0.277 90 R C -1.404 174.787 176.300 -0.181 0.000 0.987 90 R CA -0.477 55.594 56.100 -0.048 0.000 0.901 90 R CB 2.389 32.663 30.300 -0.042 0.000 1.207 90 R HN 1.032 nan 8.270 nan 0.000 0.463 91 V N -0.741 119.039 119.914 -0.224 0.000 2.667 91 V HA 1.019 5.041 4.120 -0.163 0.000 0.308 91 V C -0.018 175.887 176.094 -0.315 0.000 1.048 91 V CA -0.356 61.706 62.300 -0.396 0.000 0.928 91 V CB 1.626 33.202 31.823 -0.411 0.000 1.004 91 V HN 0.908 nan 8.190 nan 0.000 0.444 92 G N 2.200 110.531 108.800 -0.783 0.000 2.682 92 G HA2 0.674 4.536 3.960 -0.163 0.000 0.303 92 G HA3 0.674 4.536 3.960 -0.163 0.000 0.303 92 G C -1.918 172.502 174.900 -0.800 0.000 1.341 92 G CA -0.996 43.706 45.100 -0.663 0.000 0.784 92 G HN 0.860 nan 8.290 nan 0.000 0.497 93 L N 0.421 121.279 121.223 -0.608 0.000 2.408 93 L HA 0.760 5.002 4.340 -0.163 0.000 0.268 93 L C -0.259 176.525 176.870 -0.144 0.000 0.986 93 L CA -0.830 53.710 54.840 -0.501 0.000 0.820 93 L CB 2.287 43.823 42.059 -0.871 0.000 1.303 93 L HN 0.583 nan 8.230 nan 0.000 0.411 94 S N 1.478 117.147 115.700 -0.053 0.000 2.569 94 S HA 0.957 5.329 4.470 -0.163 0.000 0.280 94 S C -1.291 173.255 174.600 -0.090 0.000 1.111 94 S CA -0.182 57.993 58.200 -0.040 0.000 0.887 94 S CB 2.055 65.220 63.200 -0.058 0.000 1.095 94 S HN 0.793 nan 8.310 nan 0.000 0.476 95 A N 1.734 124.504 122.820 -0.083 0.000 2.609 95 A HA 0.926 5.148 4.320 -0.163 0.000 0.291 95 A C -0.763 176.794 177.584 -0.045 0.000 1.096 95 A CA -0.329 51.675 52.037 -0.056 0.000 0.684 95 A CB 1.313 20.285 19.000 -0.047 0.000 1.282 95 A HN 1.714 nan 8.150 nan 0.000 0.412 96 S N -0.754 114.934 115.700 -0.020 0.000 2.588 96 S HA 0.904 5.275 4.470 -0.163 0.000 0.269 96 S C -0.656 173.945 174.600 0.002 0.000 1.157 96 S CA 0.071 58.260 58.200 -0.018 0.000 0.824 96 S CB 1.445 64.630 63.200 -0.024 0.000 1.126 96 S HN 2.186 nan 8.310 nan 0.000 0.464 97 T N -1.709 112.841 114.554 -0.007 0.000 2.909 97 T HA 0.867 5.119 4.350 -0.163 0.000 0.299 97 T C 0.364 175.046 174.700 -0.031 0.000 1.073 97 T CA -0.233 61.865 62.100 -0.002 0.000 0.999 97 T CB 1.307 70.180 68.868 0.008 0.000 1.098 97 T HN 1.255 nan 8.240 nan 0.000 0.477 98 G N 0.498 109.264 108.800 -0.056 0.000 3.244 98 G HA2 0.452 4.314 3.960 -0.163 0.000 0.197 98 G HA3 0.452 4.314 3.960 -0.163 0.000 0.197 98 G C 0.621 175.430 174.900 -0.151 0.000 1.531 98 G CA -0.127 44.912 45.100 -0.101 0.000 0.747 98 G HN 0.764 nan 8.290 nan 0.000 0.763 99 L N -0.638 120.423 121.223 -0.270 0.000 2.093 99 L HA 0.307 4.549 4.340 -0.163 0.000 0.208 99 L C 0.305 176.891 176.870 -0.475 0.000 1.085 99 L CA 0.923 55.512 54.840 -0.418 0.000 0.755 99 L CB -0.536 41.160 42.059 -0.605 0.000 0.904 99 L HN 0.286 nan 8.230 nan 0.000 0.435 100 Y N 0.731 120.976 120.300 -0.092 0.000 2.496 100 Y HA 0.575 5.027 4.550 -0.164 0.000 0.331 100 Y C 0.242 176.124 175.900 -0.030 0.000 1.140 100 Y CA -1.314 56.769 58.100 -0.030 0.000 1.166 100 Y CB 0.908 39.356 38.460 -0.020 0.000 1.249 100 Y HN -0.010 nan 8.280 nan 0.000 0.479 101 K N 0.470 120.984 120.400 0.189 0.000 2.495 101 K HA 0.697 4.918 4.320 -0.163 0.000 0.268 101 K C -1.553 175.108 176.600 0.101 0.000 1.008 101 K CA -0.865 55.485 56.287 0.105 0.000 0.882 101 K CB 3.120 35.661 32.500 0.069 0.000 1.443 101 K HN 0.849 nan 8.250 nan 0.000 0.447 102 E N -0.637 119.612 120.200 0.081 0.000 2.437 102 E HA 0.275 4.527 4.350 -0.163 0.000 0.280 102 E C -1.269 175.377 176.600 0.077 0.000 1.044 102 E CA -0.990 55.460 56.400 0.083 0.000 0.826 102 E CB 1.285 31.042 29.700 0.096 0.000 1.358 102 E HN 0.634 nan 8.360 nan 0.000 0.459 103 T N -0.706 113.900 114.554 0.085 0.000 2.806 103 T HA 0.403 4.655 4.350 -0.163 0.000 0.290 103 T C -0.381 174.382 174.700 0.104 0.000 0.966 103 T CA -0.768 61.380 62.100 0.080 0.000 1.060 103 T CB 0.044 68.960 68.868 0.080 0.000 0.927 103 T HN 0.479 nan 8.240 nan 0.000 0.485 104 N N 2.183 120.930 118.700 0.078 0.000 3.112 104 N HA 0.277 4.919 4.740 -0.163 0.000 0.270 104 N C -0.834 174.715 175.510 0.065 0.000 1.385 104 N CA -0.552 52.548 53.050 0.084 0.000 0.986 104 N CB 0.863 39.373 38.487 0.037 0.000 1.261 104 N HN 0.590 nan 8.380 nan 0.000 0.495 105 T N 1.602 116.227 114.554 0.118 0.000 2.806 105 T HA 0.346 4.598 4.350 -0.163 0.000 0.290 105 T C 0.137 174.925 174.700 0.147 0.000 0.966 105 T CA -0.294 61.865 62.100 0.097 0.000 1.060 105 T CB 1.088 70.021 68.868 0.108 0.000 0.927 105 T HN 0.128 nan 8.240 nan 0.000 0.485 106 I N 4.605 125.211 120.570 0.060 0.000 2.355 106 I HA 0.232 4.304 4.170 -0.163 0.000 0.288 106 I C 0.430 176.679 176.117 0.220 0.000 0.999 106 I CA -0.535 60.838 61.300 0.123 0.000 1.163 106 I CB 1.312 39.263 38.000 -0.082 0.000 1.316 106 I HN 0.559 nan 8.210 nan 0.000 0.454 107 L N 4.518 125.938 121.223 0.328 0.000 2.354 107 L HA 0.098 4.340 4.340 -0.163 0.000 0.212 107 L C 0.842 177.999 176.870 0.479 0.000 1.091 107 L CA 0.716 55.770 54.840 0.357 0.000 0.828 107 L CB -0.131 42.066 42.059 0.231 0.000 0.973 107 L HN 0.785 nan 8.230 nan 0.000 0.461 108 S N -2.678 113.343 115.700 0.535 0.000 2.552 108 S HA 0.521 4.893 4.470 -0.163 0.000 0.272 108 S C -2.080 172.941 174.600 0.702 0.000 1.150 108 S CA -0.781 57.736 58.200 0.529 0.000 0.849 108 S CB 1.505 64.898 63.200 0.323 0.000 1.113 108 S HN 0.086 nan 8.310 nan 0.000 0.458 109 W N 1.760 123.357 121.300 0.495 0.000 3.439 109 W HA 0.753 5.322 4.660 -0.151 0.000 0.323 109 W C -1.607 175.156 176.519 0.408 0.000 1.174 109 W CA -0.404 57.258 57.345 0.528 0.000 1.224 109 W CB 1.704 31.561 29.460 0.663 0.000 1.348 109 W HN 0.864 nan 8.180 nan 0.000 0.498 110 S N 4.657 120.553 115.700 0.327 0.000 2.570 110 S HA 0.832 5.204 4.470 -0.163 0.000 0.286 110 S C -1.945 172.457 174.600 -0.329 0.000 1.099 110 S CA -0.494 57.620 58.200 -0.143 0.000 0.913 110 S CB 2.002 65.220 63.200 0.029 0.000 1.085 110 S HN 0.328 nan 8.310 nan 0.000 0.480 111 F N 1.222 120.572 119.950 -0.999 0.000 2.635 111 F HA 0.584 5.021 4.527 -0.151 0.000 0.314 111 F C -1.255 174.208 175.800 -0.562 0.000 1.119 111 F CA -0.002 57.490 58.000 -0.846 0.000 1.000 111 F CB 1.676 39.893 39.000 -1.306 0.000 1.278 111 F HN 0.486 nan 8.300 nan 0.000 0.446 112 T N 3.545 117.518 114.554 -0.969 0.000 2.991 112 T HA 0.606 4.858 4.350 -0.163 0.000 0.303 112 T C -1.322 172.941 174.700 -0.727 0.000 1.015 112 T CA -0.824 60.927 62.100 -0.581 0.000 1.007 112 T CB 1.529 70.261 68.868 -0.226 0.000 1.034 112 T HN 0.675 nan 8.240 nan 0.000 0.446 113 S N 2.810 118.254 115.700 -0.427 0.000 2.538 113 S HA 0.803 5.175 4.470 -0.163 0.000 0.288 113 S C -1.235 173.340 174.600 -0.042 0.000 1.108 113 S CA -1.071 57.033 58.200 -0.161 0.000 0.971 113 S CB 2.000 65.210 63.200 0.017 0.000 1.041 113 S HN 0.570 nan 8.310 nan 0.000 0.483 114 K N 1.660 122.053 120.400 -0.012 0.000 2.427 114 K HA 0.562 4.784 4.320 -0.163 0.000 0.252 114 K C -1.673 174.921 176.600 -0.008 0.000 0.931 114 K CA -0.612 55.666 56.287 -0.014 0.000 0.793 114 K CB 2.210 34.690 32.500 -0.033 0.000 1.211 114 K HN 0.616 nan 8.250 nan 0.000 0.426 115 L N 3.430 124.636 121.223 -0.027 0.000 2.377 115 L HA 0.353 4.595 4.340 -0.163 0.000 0.270 115 L C -1.103 175.743 176.870 -0.040 0.000 0.991 115 L CA -0.924 53.886 54.840 -0.051 0.000 0.851 115 L CB 1.369 43.348 42.059 -0.134 0.000 1.218 115 L HN 0.322 nan 8.230 nan 0.000 0.420 116 K N 1.740 122.121 120.400 -0.030 0.000 2.250 116 K HA 0.193 4.415 4.320 -0.163 0.000 0.280 116 K C 0.261 176.845 176.600 -0.027 0.000 1.098 116 K CA 0.085 56.356 56.287 -0.027 0.000 0.916 116 K CB 1.280 33.762 32.500 -0.030 0.000 1.209 116 K HN 0.220 nan 8.250 nan 0.000 0.461 117 S N 3.650 119.336 115.700 -0.023 0.000 3.940 117 S HA 0.070 4.442 4.470 -0.163 0.000 0.210 117 S C 0.775 175.370 174.600 -0.009 0.000 1.419 117 S CA -0.007 58.184 58.200 -0.016 0.000 0.912 117 S CB -0.961 62.232 63.200 -0.011 0.000 1.489 117 S HN 0.804 nan 8.310 nan 0.000 0.469 118 N N 1.899 120.590 118.700 -0.015 0.000 1.861 118 N HA -0.228 4.414 4.740 -0.163 0.000 0.216 118 N C -0.266 175.226 175.510 -0.031 0.000 0.784 118 N CA 2.315 55.355 53.050 -0.017 0.000 4.053 118 N CB -1.666 36.819 38.487 -0.003 0.000 0.716 118 N HN 0.480 nan 8.380 nan 0.000 0.274 119 S N 0.006 115.690 115.700 -0.026 0.000 2.576 119 S HA 0.282 4.654 4.470 -0.163 0.000 0.276 119 S C 0.130 174.682 174.600 -0.080 0.000 1.339 119 S CA 0.250 58.427 58.200 -0.038 0.000 1.039 119 S CB 1.401 64.595 63.200 -0.010 0.000 0.902 119 S HN 0.457 nan 8.310 nan 0.000 0.516 120 T N 1.367 115.835 114.554 -0.143 0.000 2.814 120 T HA 0.209 4.461 4.350 -0.163 0.000 0.297 120 T C 0.301 174.799 174.700 -0.337 0.000 0.956 120 T CA 0.240 62.126 62.100 -0.357 0.000 1.123 120 T CB -0.522 68.045 68.868 -0.502 0.000 0.902 120 T HN 0.864 nan 8.240 nan 0.000 0.528 121 H N 0.924 119.991 119.070 -0.004 0.000 3.415 121 H HA -0.115 4.341 4.556 -0.167 0.000 0.213 121 H C 0.061 175.389 175.328 0.000 0.000 1.091 121 H CA 0.847 56.893 56.048 -0.003 0.000 1.182 121 H CB -1.202 28.559 29.762 -0.002 0.000 1.160 121 H HN 0.630 nan 8.280 nan 0.000 0.319 122 E N 1.740 121.977 120.200 0.061 0.000 2.261 122 E HA 0.232 4.484 4.350 -0.163 0.000 0.239 122 E C -0.564 176.052 176.600 0.025 0.000 0.991 122 E CA -0.140 56.287 56.400 0.045 0.000 0.847 122 E CB 0.904 30.623 29.700 0.032 0.000 1.223 122 E HN 0.189 nan 8.360 nan 0.000 0.446 123 T N 1.895 116.468 114.554 0.031 0.000 2.829 123 T HA 0.356 4.608 4.350 -0.163 0.000 0.280 123 T C -0.293 174.421 174.700 0.024 0.000 0.999 123 T CA -0.911 61.198 62.100 0.016 0.000 0.983 123 T CB 1.030 69.905 68.868 0.012 0.000 0.968 123 T HN 0.151 nan 8.240 nan 0.000 0.446 124 N N 1.626 120.336 118.700 0.017 0.000 2.430 124 N HA 0.745 5.387 4.740 -0.163 0.000 0.292 124 N C -0.864 174.665 175.510 0.030 0.000 1.051 124 N CA -0.456 52.615 53.050 0.036 0.000 0.917 124 N CB 1.584 40.095 38.487 0.041 0.000 1.164 124 N HN 0.854 nan 8.380 nan 0.000 0.484 125 A N 1.207 124.058 122.820 0.051 0.000 2.515 125 A HA 0.754 4.976 4.320 -0.163 0.000 0.298 125 A C -1.723 175.915 177.584 0.089 0.000 1.059 125 A CA -0.516 51.549 52.037 0.047 0.000 0.698 125 A CB 1.194 20.205 19.000 0.019 0.000 1.289 125 A HN 0.519 nan 8.150 nan 0.000 0.404 126 L N 1.250 122.532 121.223 0.097 0.000 2.401 126 L HA 0.880 5.122 4.340 -0.163 0.000 0.266 126 L C -1.105 175.840 176.870 0.124 0.000 0.991 126 L CA -0.114 54.823 54.840 0.161 0.000 0.818 126 L CB 2.070 44.285 42.059 0.260 0.000 1.321 126 L HN 0.972 nan 8.230 nan 0.000 0.413 127 H N 3.814 122.886 119.070 0.002 0.000 3.087 127 H HA 0.656 5.186 4.556 -0.044 0.000 0.348 127 H C -1.909 173.352 175.328 -0.110 0.000 1.092 127 H CA -0.608 55.354 56.048 -0.144 0.000 1.285 127 H CB 1.213 30.884 29.762 -0.153 0.000 1.875 127 H HN 0.524 nan 8.280 nan 0.000 0.512 128 F N 3.037 122.372 119.950 -1.024 0.000 2.599 128 F HA 0.682 5.116 4.527 -0.155 0.000 0.311 128 F C -1.585 173.538 175.800 -1.129 0.000 1.076 128 F CA -1.330 56.036 58.000 -1.057 0.000 0.937 128 F CB 1.916 40.225 39.000 -1.151 0.000 1.282 128 F HN 0.564 nan 8.300 nan 0.000 0.460 129 M N 3.685 122.866 119.600 -0.699 0.000 2.206 129 M HA 0.547 4.929 4.480 -0.163 0.000 0.272 129 M C -2.520 173.525 176.300 -0.425 0.000 1.012 129 M CA -0.249 54.787 55.300 -0.440 0.000 0.986 129 M CB 1.320 33.786 32.600 -0.222 0.000 1.740 129 M HN 0.641 nan 8.290 nan 0.000 0.472 130 F N 4.040 123.975 119.950 -0.025 0.000 2.361 130 F HA 0.438 4.877 4.527 -0.147 0.000 0.364 130 F C 0.952 176.631 175.800 -0.201 0.000 1.117 130 F CA -0.517 57.358 58.000 -0.209 0.000 1.071 130 F CB 0.853 39.603 39.000 -0.416 0.000 1.188 130 F HN 0.608 nan 8.300 nan 0.000 0.464 131 N N 2.163 120.848 118.700 -0.024 0.000 2.236 131 N HA 0.027 4.669 4.740 -0.163 0.000 0.196 131 N C -0.475 175.029 175.510 -0.011 0.000 1.114 131 N CA 0.305 53.370 53.050 0.025 0.000 0.859 131 N CB 0.703 39.211 38.487 0.036 0.000 0.982 131 N HN 0.672 nan 8.380 nan 0.000 0.493 132 Q N -0.227 119.479 119.800 -0.156 0.000 2.443 132 Q HA 0.259 4.501 4.340 -0.163 0.000 0.258 132 Q C -1.881 173.989 176.000 -0.217 0.000 0.967 132 Q CA -0.430 55.329 55.803 -0.073 0.000 0.951 132 Q CB 0.968 29.719 28.738 0.022 0.000 1.459 132 Q HN -0.119 nan 8.270 nan 0.000 0.415 133 F N 1.308 121.340 119.950 0.137 0.000 2.450 133 F HA 0.633 5.065 4.527 -0.159 0.000 0.332 133 F C 0.613 176.458 175.800 0.075 0.000 1.093 133 F CA -0.409 57.650 58.000 0.098 0.000 1.003 133 F CB 2.030 41.058 39.000 0.046 0.000 1.151 133 F HN 0.527 nan 8.300 nan 0.000 0.474 134 S N 1.668 117.501 115.700 0.222 0.000 2.681 134 S HA 0.348 4.720 4.470 -0.163 0.000 0.299 134 S C 0.952 175.622 174.600 0.117 0.000 1.113 134 S CA -0.902 57.382 58.200 0.140 0.000 1.013 134 S CB 1.840 65.100 63.200 0.099 0.000 1.076 134 S HN 0.639 nan 8.310 nan 0.000 0.534 135 K N 0.189 120.638 120.400 0.081 0.000 2.160 135 K HA -0.142 4.080 4.320 -0.163 0.000 0.206 135 K C -0.276 176.352 176.600 0.047 0.000 1.047 135 K CA 1.667 57.988 56.287 0.057 0.000 0.930 135 K CB -0.436 32.090 32.500 0.043 0.000 0.720 135 K HN 0.782 nan 8.250 nan 0.000 0.450 136 D N 0.886 121.316 120.400 0.049 0.000 2.513 136 D HA 0.034 4.576 4.640 -0.163 0.000 0.295 136 D C -1.109 175.217 176.300 0.043 0.000 1.202 136 D CA -0.325 53.696 54.000 0.035 0.000 0.849 136 D CB 0.435 41.247 40.800 0.020 0.000 1.116 136 D HN -0.110 nan 8.370 nan 0.000 0.502 137 Q N 2.101 121.939 119.800 0.063 0.000 2.613 137 Q HA 0.094 4.336 4.340 -0.163 0.000 0.228 137 Q C 0.884 176.907 176.000 0.038 0.000 1.318 137 Q CA 0.256 56.108 55.803 0.082 0.000 0.907 137 Q CB 0.259 29.070 28.738 0.121 0.000 1.593 137 Q HN 0.193 nan 8.270 nan 0.000 0.559 138 K N 1.185 121.584 120.400 -0.002 0.000 2.585 138 K HA -0.112 4.110 4.320 -0.163 0.000 0.194 138 K C 0.011 176.504 176.600 -0.179 0.000 1.037 138 K CA 1.047 57.285 56.287 -0.082 0.000 0.964 138 K CB 0.321 32.753 32.500 -0.114 0.000 0.787 138 K HN 0.581 nan 8.250 nan 0.000 0.488 139 D N -0.110 120.243 120.400 -0.078 0.000 2.424 139 D HA 0.060 4.602 4.640 -0.163 0.000 0.220 139 D C 0.085 176.360 176.300 -0.042 0.000 1.150 139 D CA -0.037 53.878 54.000 -0.142 0.000 0.831 139 D CB 0.081 40.871 40.800 -0.017 0.000 0.981 139 D HN 0.017 nan 8.370 nan 0.000 0.500 140 L N 0.161 121.413 121.223 0.048 0.000 2.370 140 L HA 0.508 4.750 4.340 -0.163 0.000 0.266 140 L C -0.483 176.444 176.870 0.095 0.000 1.002 140 L CA -1.149 53.736 54.840 0.075 0.000 0.818 140 L CB 2.740 44.826 42.059 0.045 0.000 1.325 140 L HN -0.201 nan 8.230 nan 0.000 0.418 141 I N 3.600 124.208 120.570 0.064 0.000 2.330 141 I HA 0.300 4.372 4.170 -0.163 0.000 0.286 141 I C -0.433 175.691 176.117 0.011 0.000 1.025 141 I CA -0.298 61.019 61.300 0.029 0.000 1.197 141 I CB 1.078 39.054 38.000 -0.040 0.000 1.358 141 I HN 0.289 nan 8.210 nan 0.000 0.467 142 L N 7.192 128.417 121.223 0.004 0.000 2.292 142 L HA 0.442 4.684 4.340 -0.163 0.000 0.284 142 L C -0.158 176.700 176.870 -0.021 0.000 1.065 142 L CA -0.335 54.494 54.840 -0.017 0.000 0.806 142 L CB 0.828 42.873 42.059 -0.023 0.000 1.175 142 L HN 0.578 nan 8.230 nan 0.000 0.431 143 Q N 1.482 121.264 119.800 -0.029 0.000 2.423 143 Q HA 0.606 4.848 4.340 -0.163 0.000 0.278 143 Q C 0.379 176.354 176.000 -0.042 0.000 1.097 143 Q CA -0.242 55.541 55.803 -0.033 0.000 0.809 143 Q CB 2.607 31.326 28.738 -0.031 0.000 1.391 143 Q HN 0.803 nan 8.270 nan 0.000 0.428 144 G N 1.911 110.685 108.800 -0.043 0.000 2.561 144 G HA2 -0.296 3.566 3.960 -0.163 0.000 0.289 144 G HA3 -0.296 3.566 3.960 -0.163 0.000 0.289 144 G C -0.177 174.700 174.900 -0.039 0.000 1.169 144 G CA 0.378 45.452 45.100 -0.044 0.000 0.980 144 G HN 0.731 nan 8.290 nan 0.000 0.550 145 D N 2.223 122.598 120.400 -0.041 0.000 2.388 145 D HA 0.487 5.029 4.640 -0.163 0.000 0.221 145 D C 1.132 177.407 176.300 -0.043 0.000 1.133 145 D CA 0.743 54.721 54.000 -0.036 0.000 0.831 145 D CB 0.186 40.967 40.800 -0.032 0.000 0.962 145 D HN 0.806 nan 8.370 nan 0.000 0.502 146 A N 1.121 123.909 122.820 -0.053 0.000 2.440 146 A HA 0.500 4.722 4.320 -0.163 0.000 0.251 146 A C 0.687 178.234 177.584 -0.062 0.000 1.089 146 A CA 0.044 52.039 52.037 -0.070 0.000 0.779 146 A CB 0.242 19.191 19.000 -0.086 0.000 1.022 146 A HN 0.141 nan 8.150 nan 0.000 0.492 147 T N -0.705 113.807 114.554 -0.071 0.000 2.894 147 T HA 0.748 5.000 4.350 -0.163 0.000 0.309 147 T C -0.309 174.349 174.700 -0.070 0.000 1.208 147 T CA -0.138 61.931 62.100 -0.052 0.000 1.016 147 T CB 1.403 70.254 68.868 -0.028 0.000 1.192 147 T HN 1.088 nan 8.240 nan 0.000 0.491 148 T N -1.861 112.671 114.554 -0.037 0.000 2.940 148 T HA 0.780 5.032 4.350 -0.163 0.000 0.288 148 T C 1.216 175.944 174.700 0.047 0.000 1.045 148 T CA -0.130 61.965 62.100 -0.009 0.000 1.018 148 T CB 1.142 70.039 68.868 0.047 0.000 1.151 148 T HN 2.100 nan 8.240 nan 0.000 0.529 149 G N 0.550 109.409 108.800 0.099 0.000 2.258 149 G HA2 -0.261 3.601 3.960 -0.163 0.000 0.233 149 G HA3 -0.261 3.601 3.960 -0.163 0.000 0.233 149 G C 0.395 175.341 174.900 0.078 0.000 1.006 149 G CA -0.009 45.148 45.100 0.094 0.000 0.620 149 G HN 1.134 nan 8.290 nan 0.000 0.511 150 T N 1.598 116.187 114.554 0.058 0.000 3.058 150 T HA 0.397 4.649 4.350 -0.163 0.000 0.249 150 T C 0.590 175.332 174.700 0.069 0.000 0.949 150 T CA 1.225 63.355 62.100 0.050 0.000 1.204 150 T CB -0.133 68.754 68.868 0.032 0.000 0.963 150 T HN 0.607 nan 8.240 nan 0.000 0.634 151 D N 1.566 122.009 120.400 0.071 0.000 3.017 151 D HA -0.141 4.401 4.640 -0.163 0.000 0.220 151 D C 1.164 177.528 176.300 0.106 0.000 1.141 151 D CA 1.398 55.445 54.000 0.078 0.000 0.848 151 D CB -1.217 39.626 40.800 0.072 0.000 1.102 151 D HN 1.001 nan 8.370 nan 0.000 0.427 152 G N -1.118 107.756 108.800 0.124 0.000 2.153 152 G HA2 -0.344 3.518 3.960 -0.163 0.000 0.252 152 G HA3 -0.344 3.518 3.960 -0.163 0.000 0.252 152 G C 0.235 175.297 174.900 0.270 0.000 0.994 152 G CA 0.362 45.565 45.100 0.172 0.000 0.698 152 G HN 0.470 nan 8.290 nan 0.000 0.521 153 N N -0.917 117.916 118.700 0.222 0.000 2.518 153 N HA 0.733 5.375 4.740 -0.163 0.000 0.284 153 N C -0.508 175.027 175.510 0.041 0.000 1.230 153 N CA -0.709 52.474 53.050 0.221 0.000 0.941 153 N CB 1.511 40.072 38.487 0.124 0.000 1.219 153 N HN 0.322 nan 8.380 nan 0.000 0.560 154 L N 0.893 121.982 121.223 -0.223 0.000 2.319 154 L HA 0.385 4.627 4.340 -0.163 0.000 0.281 154 L C -0.783 175.948 176.870 -0.231 0.000 1.005 154 L CA -0.304 54.258 54.840 -0.464 0.000 0.828 154 L CB 0.800 42.172 42.059 -1.145 0.000 1.227 154 L HN 0.288 nan 8.230 nan 0.000 0.415 155 E N 6.100 126.213 120.200 -0.146 0.000 2.055 155 E HA 0.190 4.442 4.350 -0.163 0.000 0.274 155 E C 0.706 177.248 176.600 -0.097 0.000 0.949 155 E CA -0.167 56.184 56.400 -0.082 0.000 0.775 155 E CB 1.712 31.388 29.700 -0.039 0.000 1.097 155 E HN 0.772 nan 8.360 nan 0.000 0.404 156 L N 1.538 122.703 121.223 -0.097 0.000 2.109 156 L HA -0.083 4.159 4.340 -0.163 0.000 0.207 156 L C 1.350 178.181 176.870 -0.064 0.000 1.086 156 L CA 1.154 55.935 54.840 -0.099 0.000 0.760 156 L CB -0.104 41.887 42.059 -0.112 0.000 0.910 156 L HN 0.426 nan 8.230 nan 0.000 0.437 157 T N -3.329 111.201 114.554 -0.039 0.000 2.942 157 T HA 0.337 4.589 4.350 -0.163 0.000 0.289 157 T C -0.039 174.652 174.700 -0.016 0.000 1.044 157 T CA -0.918 61.167 62.100 -0.026 0.000 1.023 157 T CB 1.899 70.758 68.868 -0.015 0.000 1.123 157 T HN -0.048 nan 8.240 nan 0.000 0.512 158 R N 0.845 121.337 120.500 -0.014 0.000 2.480 158 R HA 0.373 4.615 4.340 -0.163 0.000 0.303 158 R C -1.151 175.150 176.300 0.002 0.000 0.985 158 R CA 0.096 56.191 56.100 -0.008 0.000 1.051 158 R CB -0.248 30.046 30.300 -0.009 0.000 0.935 158 R HN 0.529 nan 8.270 nan 0.000 0.410 159 V N 4.223 124.140 119.914 0.005 0.000 2.577 159 V HA 0.160 4.182 4.120 -0.163 0.000 0.303 159 V C 0.043 176.145 176.094 0.012 0.000 1.042 159 V CA -0.802 61.505 62.300 0.013 0.000 0.872 159 V CB 1.998 33.832 31.823 0.019 0.000 0.998 159 V HN 0.988 nan 8.190 nan 0.000 0.423 160 S N 2.877 118.585 115.700 0.014 0.000 2.608 160 S HA 0.128 4.500 4.470 -0.163 0.000 0.261 160 S C 1.622 176.231 174.600 0.015 0.000 1.314 160 S CA 0.140 58.347 58.200 0.013 0.000 0.992 160 S CB 1.038 64.246 63.200 0.013 0.000 0.935 160 S HN 1.150 nan 8.310 nan 0.000 0.564 161 S N 1.349 117.057 115.700 0.013 0.000 2.374 161 S HA -0.257 4.115 4.470 -0.163 0.000 0.227 161 S C 1.341 175.952 174.600 0.017 0.000 1.037 161 S CA 1.316 59.525 58.200 0.015 0.000 1.024 161 S CB -1.199 62.008 63.200 0.013 0.000 0.861 161 S HN 0.940 nan 8.310 nan 0.000 0.456 162 N N 1.875 120.586 118.700 0.017 0.000 2.416 162 N HA 0.146 4.788 4.740 -0.163 0.000 0.215 162 N C 1.028 176.552 175.510 0.022 0.000 1.208 162 N CA 0.633 53.694 53.050 0.019 0.000 0.834 162 N CB -0.867 37.630 38.487 0.017 0.000 1.072 162 N HN 0.697 nan 8.380 nan 0.000 0.472 163 G N -0.345 108.469 108.800 0.024 0.000 2.296 163 G HA2 -0.285 3.577 3.960 -0.163 0.000 0.282 163 G HA3 -0.285 3.577 3.960 -0.163 0.000 0.282 163 G C -0.394 174.524 174.900 0.030 0.000 1.014 163 G CA 0.547 45.664 45.100 0.028 0.000 0.812 163 G HN 0.483 nan 8.290 nan 0.000 0.508 164 S N 0.898 116.614 115.700 0.027 0.000 2.508 164 S HA 0.590 4.962 4.470 -0.163 0.000 0.284 164 S C -2.100 172.518 174.600 0.030 0.000 1.192 164 S CA -1.090 57.128 58.200 0.030 0.000 1.070 164 S CB 2.131 65.347 63.200 0.027 0.000 1.004 164 S HN 0.175 nan 8.310 nan 0.000 0.493 165 P HA 0.198 nan 4.420 nan 0.000 0.271 165 P C -0.764 176.555 177.300 0.031 0.000 1.218 165 P CA -0.259 62.864 63.100 0.037 0.000 0.780 165 P CB 0.424 32.155 31.700 0.051 0.000 0.901 166 Q N 0.714 120.527 119.800 0.021 0.000 2.345 166 Q HA 0.573 4.815 4.340 -0.163 0.000 0.268 166 Q C 0.447 176.451 176.000 0.006 0.000 1.054 166 Q CA -0.917 54.894 55.803 0.012 0.000 0.835 166 Q CB 2.154 30.894 28.738 0.004 0.000 1.339 166 Q HN 0.499 nan 8.270 nan 0.000 0.447 167 G N -0.115 108.683 108.800 -0.003 0.000 2.616 167 G HA2 0.228 4.090 3.960 -0.163 0.000 0.268 167 G HA3 0.228 4.090 3.960 -0.163 0.000 0.268 167 G C -0.205 174.678 174.900 -0.029 0.000 1.213 167 G CA -0.362 44.726 45.100 -0.019 0.000 0.926 167 G HN 0.636 nan 8.290 nan 0.000 0.523 168 S N -1.445 114.230 115.700 -0.042 0.000 3.477 168 S HA -0.161 4.211 4.470 -0.163 0.000 0.371 168 S C 0.383 174.963 174.600 -0.033 0.000 0.965 168 S CA 1.005 59.180 58.200 -0.042 0.000 1.239 168 S CB -1.222 61.951 63.200 -0.046 0.000 0.918 168 S HN 0.941 nan 8.310 nan 0.000 0.498 169 S N -0.175 115.508 115.700 -0.029 0.000 2.536 169 S HA 0.818 5.190 4.470 -0.163 0.000 0.298 169 S C -0.645 173.935 174.600 -0.033 0.000 1.083 169 S CA -0.454 57.730 58.200 -0.027 0.000 0.995 169 S CB 2.003 65.192 63.200 -0.019 0.000 1.058 169 S HN 0.563 nan 8.310 nan 0.000 0.488 170 V N 3.042 122.932 119.914 -0.040 0.000 2.808 170 V HA 0.912 4.934 4.120 -0.163 0.000 0.308 170 V C -0.245 175.815 176.094 -0.057 0.000 1.099 170 V CA 0.202 62.471 62.300 -0.052 0.000 0.920 170 V CB 1.639 33.425 31.823 -0.062 0.000 1.014 170 V HN 1.067 nan 8.190 nan 0.000 0.425 171 G N 5.487 114.248 108.800 -0.065 0.000 2.759 171 G HA2 0.750 4.612 3.960 -0.163 0.000 0.297 171 G HA3 0.750 4.612 3.960 -0.163 0.000 0.297 171 G C -1.646 173.211 174.900 -0.073 0.000 1.434 171 G CA -0.831 44.229 45.100 -0.066 0.000 0.980 171 G HN 0.739 nan 8.290 nan 0.000 0.531 172 R N -0.171 120.294 120.500 -0.058 0.000 2.795 172 R HA 0.806 5.048 4.340 -0.163 0.000 0.275 172 R C -0.757 175.520 176.300 -0.038 0.000 0.981 172 R CA -0.816 55.269 56.100 -0.025 0.000 0.917 172 R CB 2.691 33.016 30.300 0.042 0.000 1.202 172 R HN 0.765 nan 8.270 nan 0.000 0.469 173 A N 2.705 125.486 122.820 -0.064 0.000 2.332 173 A HA 0.639 4.861 4.320 -0.163 0.000 0.300 173 A C -1.401 176.188 177.584 0.009 0.000 1.153 173 A CA -0.578 51.426 52.037 -0.056 0.000 0.764 173 A CB 0.647 19.560 19.000 -0.144 0.000 1.174 173 A HN 0.401 nan 8.150 nan 0.000 0.467 174 L N 2.222 123.490 121.223 0.075 0.000 2.346 174 L HA 0.537 4.779 4.340 -0.163 0.000 0.276 174 L C -0.225 176.746 176.870 0.169 0.000 1.006 174 L CA -0.369 54.530 54.840 0.098 0.000 0.817 174 L CB 1.437 43.499 42.059 0.004 0.000 1.272 174 L HN 0.689 nan 8.230 nan 0.000 0.421 175 F N 1.383 121.346 119.950 0.022 0.000 2.529 175 F HA 0.027 4.463 4.527 -0.153 0.000 0.365 175 F C 1.156 176.921 175.800 -0.058 0.000 1.102 175 F CA 0.127 58.034 58.000 -0.154 0.000 1.271 175 F CB 0.442 39.123 39.000 -0.531 0.000 1.120 175 F HN 0.510 nan 8.300 nan 0.000 0.579 176 Y N 4.232 124.036 120.300 -0.827 0.000 2.114 176 Y HA -0.086 4.365 4.550 -0.165 0.000 0.282 176 Y C 1.326 176.960 175.900 -0.442 0.000 1.165 176 Y CA 1.654 59.407 58.100 -0.579 0.000 1.148 176 Y CB -0.506 37.615 38.460 -0.565 0.000 0.972 176 Y HN 0.593 nan 8.280 nan 0.000 0.504 177 A N 0.794 123.365 122.820 -0.416 0.000 2.363 177 A HA 0.377 4.599 4.320 -0.163 0.000 0.270 177 A C -2.424 175.224 177.584 0.106 0.000 1.121 177 A CA -1.403 50.602 52.037 -0.053 0.000 0.800 177 A CB -0.262 18.800 19.000 0.102 0.000 1.052 177 A HN 0.151 nan 8.150 nan 0.000 0.493 178 P HA 0.308 nan 4.420 nan 0.000 0.271 178 P C -0.863 176.700 177.300 0.438 0.000 1.218 178 P CA -0.082 63.157 63.100 0.231 0.000 0.780 178 P CB 0.856 32.656 31.700 0.166 0.000 0.901 179 V N 2.376 122.503 119.914 0.355 0.000 2.495 179 V HA 0.199 4.221 4.120 -0.163 0.000 0.298 179 V C 0.072 176.139 176.094 -0.045 0.000 1.031 179 V CA -0.530 61.914 62.300 0.239 0.000 0.871 179 V CB 1.149 33.090 31.823 0.196 0.000 0.988 179 V HN 0.572 nan 8.190 nan 0.000 0.432 180 H N 3.541 122.279 119.070 -0.553 0.000 3.067 180 H HA 0.219 4.677 4.556 -0.164 0.000 0.265 180 H C 0.873 175.918 175.328 -0.472 0.000 1.234 180 H CA -0.494 54.895 56.048 -1.099 0.000 1.452 180 H CB 0.853 29.868 29.762 -1.245 0.000 1.527 180 H HN 0.674 nan 8.280 nan 0.000 0.486 181 I N 6.302 126.772 120.570 -0.167 0.000 2.353 181 I HA -0.061 4.011 4.170 -0.163 0.000 0.248 181 I C 0.143 176.343 176.117 0.138 0.000 1.119 181 I CA 0.698 62.017 61.300 0.032 0.000 1.417 181 I CB 0.056 38.121 38.000 0.109 0.000 1.078 181 I HN 0.582 nan 8.210 nan 0.000 0.421 182 W N -0.755 120.536 121.300 -0.015 0.000 3.018 182 W HA 0.665 5.226 4.660 -0.165 0.000 0.352 182 W C -0.889 175.569 176.519 -0.101 0.000 1.230 182 W CA -0.736 56.586 57.345 -0.038 0.000 1.162 182 W CB 0.876 30.364 29.460 0.046 0.000 1.483 182 W HN -0.114 nan 8.180 nan 0.000 0.584 183 E N -0.278 120.089 120.200 0.280 0.000 2.409 183 E HA 0.230 4.482 4.350 -0.163 0.000 0.280 183 E C 0.227 177.023 176.600 0.328 0.000 1.079 183 E CA 0.073 56.560 56.400 0.146 0.000 0.840 183 E CB 1.872 31.480 29.700 -0.154 0.000 1.309 183 E HN 0.381 nan 8.360 nan 0.000 0.447 184 S N -0.045 115.814 115.700 0.264 0.000 2.406 184 S HA -0.108 4.264 4.470 -0.163 0.000 0.224 184 S C 1.791 176.457 174.600 0.111 0.000 1.030 184 S CA 1.181 59.503 58.200 0.203 0.000 0.958 184 S CB -0.308 63.005 63.200 0.189 0.000 0.811 184 S HN 0.492 nan 8.310 nan 0.000 0.489 185 S N 2.499 118.249 115.700 0.084 0.000 2.447 185 S HA 0.305 4.677 4.470 -0.163 0.000 0.233 185 S C 0.998 175.616 174.600 0.029 0.000 1.006 185 S CA 0.236 58.465 58.200 0.049 0.000 0.957 185 S CB -0.905 62.321 63.200 0.043 0.000 0.773 185 S HN 0.800 nan 8.310 nan 0.000 0.507 186 A N 1.433 124.269 122.820 0.027 0.000 2.520 186 A HA 0.457 4.679 4.320 -0.163 0.000 0.245 186 A C 1.141 178.733 177.584 0.013 0.000 1.072 186 A CA 0.028 52.069 52.037 0.007 0.000 0.761 186 A CB 0.359 19.358 19.000 -0.001 0.000 1.004 186 A HN 0.503 nan 8.150 nan 0.000 0.499 187 V N 3.244 123.156 119.914 -0.003 0.000 2.878 187 V HA 0.149 4.171 4.120 -0.163 0.000 0.250 187 V C 0.272 176.357 176.094 -0.015 0.000 1.075 187 V CA 1.641 63.935 62.300 -0.010 0.000 1.096 187 V CB 0.023 31.834 31.823 -0.021 0.000 0.724 187 V HN 0.673 nan 8.190 nan 0.000 0.467 188 V N 0.379 120.283 119.914 -0.016 0.000 2.777 188 V HA 0.862 4.884 4.120 -0.163 0.000 0.306 188 V C -0.531 175.559 176.094 -0.006 0.000 1.112 188 V CA -0.176 62.111 62.300 -0.022 0.000 0.917 188 V CB 1.114 32.914 31.823 -0.038 0.000 1.018 188 V HN 0.314 nan 8.190 nan 0.000 0.426 189 A N 3.142 125.970 122.820 0.014 0.000 2.414 189 A HA 1.052 5.274 4.320 -0.163 0.000 0.306 189 A C -0.349 177.277 177.584 0.069 0.000 1.054 189 A CA -0.105 51.968 52.037 0.060 0.000 0.724 189 A CB 2.081 21.158 19.000 0.129 0.000 1.267 189 A HN 1.683 nan 8.150 nan 0.000 0.418 190 S N 0.294 116.049 115.700 0.090 0.000 2.565 190 S HA 0.862 5.234 4.470 -0.163 0.000 0.269 190 S C -0.883 173.797 174.600 0.133 0.000 1.153 190 S CA -0.631 57.600 58.200 0.053 0.000 0.835 190 S CB 1.071 64.227 63.200 -0.073 0.000 1.122 190 S HN 1.920 nan 8.310 nan 0.000 0.462 191 F N -0.808 119.170 119.950 0.047 0.000 2.626 191 F HA 0.905 5.330 4.527 -0.171 0.000 0.311 191 F C -0.876 174.851 175.800 -0.121 0.000 1.088 191 F CA -0.792 57.153 58.000 -0.092 0.000 0.949 191 F CB 1.611 40.619 39.000 0.013 0.000 1.322 191 F HN 0.858 nan 8.300 nan 0.000 0.461 192 E N 1.532 121.709 120.200 -0.038 0.000 2.290 192 E HA 0.720 4.972 4.350 -0.163 0.000 0.274 192 E C -1.867 174.692 176.600 -0.069 0.000 0.889 192 E CA -1.009 55.326 56.400 -0.109 0.000 0.760 192 E CB 2.158 31.787 29.700 -0.119 0.000 1.206 192 E HN 1.120 nan 8.360 nan 0.000 0.419 193 A N 2.617 125.417 122.820 -0.033 0.000 2.435 193 A HA 0.877 5.099 4.320 -0.163 0.000 0.304 193 A C -1.004 176.625 177.584 0.075 0.000 1.064 193 A CA -0.494 51.570 52.037 0.044 0.000 0.727 193 A CB 2.172 21.063 19.000 -0.182 0.000 1.284 193 A HN 0.477 nan 8.150 nan 0.000 0.415 194 T N 1.255 115.980 114.554 0.285 0.000 3.097 194 T HA 0.653 4.905 4.350 -0.163 0.000 0.332 194 T C -1.114 173.902 174.700 0.526 0.000 1.269 194 T CA -0.276 62.021 62.100 0.329 0.000 1.076 194 T CB 0.930 69.979 68.868 0.302 0.000 1.209 194 T HN 1.333 nan 8.240 nan 0.000 0.474 195 F N -0.908 119.196 119.950 0.257 0.000 2.668 195 F HA 0.836 5.263 4.527 -0.168 0.000 0.309 195 F C -0.589 175.380 175.800 0.281 0.000 1.117 195 F CA -1.128 57.048 58.000 0.294 0.000 0.951 195 F CB 1.132 40.259 39.000 0.211 0.000 1.323 195 F HN 0.583 nan 8.300 nan 0.000 0.451 196 T N 0.523 115.324 114.554 0.412 0.000 2.829 196 T HA 0.823 5.075 4.350 -0.163 0.000 0.280 196 T C -1.059 173.865 174.700 0.372 0.000 0.999 196 T CA -0.541 61.675 62.100 0.194 0.000 0.983 196 T CB 1.552 70.474 68.868 0.089 0.000 0.968 196 T HN 0.952 nan 8.240 nan 0.000 0.446 197 F N 1.096 121.160 119.950 0.189 0.000 2.620 197 F HA 0.884 5.311 4.527 -0.166 0.000 0.320 197 F C -1.571 174.343 175.800 0.190 0.000 1.069 197 F CA -2.123 56.015 58.000 0.229 0.000 0.953 197 F CB 1.487 40.669 39.000 0.305 0.000 1.322 197 F HN 0.596 nan 8.300 nan 0.000 0.479 198 L N 3.190 124.595 121.223 0.304 0.000 2.485 198 L HA 0.582 4.824 4.340 -0.163 0.000 0.260 198 L C -1.673 175.360 176.870 0.271 0.000 0.998 198 L CA -0.439 54.528 54.840 0.212 0.000 0.883 198 L CB 0.934 43.074 42.059 0.135 0.000 1.196 198 L HN 0.678 nan 8.230 nan 0.000 0.443 199 I N 5.584 126.359 120.570 0.341 0.000 2.312 199 I HA 0.424 4.496 4.170 -0.163 0.000 0.290 199 I C -0.447 175.774 176.117 0.174 0.000 1.008 199 I CA -0.433 61.033 61.300 0.277 0.000 1.226 199 I CB 0.922 39.138 38.000 0.361 0.000 1.371 199 I HN 0.587 nan 8.210 nan 0.000 0.468 200 K N 3.985 124.459 120.400 0.123 0.000 2.501 200 K HA 0.690 4.912 4.320 -0.163 0.000 0.252 200 K C -1.113 175.528 176.600 0.069 0.000 0.934 200 K CA -0.745 55.590 56.287 0.081 0.000 0.797 200 K CB 2.043 34.583 32.500 0.068 0.000 1.270 200 K HN 0.466 nan 8.250 nan 0.000 0.431 201 S N 1.307 117.040 115.700 0.055 0.000 2.605 201 S HA 0.363 4.735 4.470 -0.163 0.000 0.308 201 S C -2.293 172.336 174.600 0.048 0.000 1.113 201 S CA -1.382 56.853 58.200 0.058 0.000 1.049 201 S CB 1.733 64.973 63.200 0.067 0.000 1.001 201 S HN 0.462 nan 8.310 nan 0.000 0.480 202 P HA -0.054 nan 4.420 nan 0.000 0.218 202 P C 0.261 177.585 177.300 0.039 0.000 1.148 202 P CA 1.156 64.279 63.100 0.039 0.000 0.822 202 P CB -0.021 31.702 31.700 0.038 0.000 0.784 203 D N -1.800 118.633 120.400 0.055 0.000 2.347 203 D HA 0.012 4.554 4.640 -0.163 0.000 0.215 203 D C 0.403 176.738 176.300 0.058 0.000 0.976 203 D CA 0.545 54.579 54.000 0.057 0.000 0.884 203 D CB -0.289 40.562 40.800 0.084 0.000 0.915 203 D HN -0.138 nan 8.370 nan 0.000 0.526 204 S N -0.430 115.303 115.700 0.055 0.000 3.586 204 S HA -0.247 4.125 4.470 -0.163 0.000 0.309 204 S C -0.128 174.519 174.600 0.078 0.000 1.195 204 S CA 0.385 58.611 58.200 0.042 0.000 0.895 204 S CB -1.858 61.355 63.200 0.022 0.000 0.983 204 S HN 0.617 nan 8.310 nan 0.000 0.563 205 H N 0.526 119.567 119.070 -0.049 0.000 2.538 205 H HA 0.250 4.708 4.556 -0.163 0.000 0.239 205 H C -2.775 172.516 175.328 -0.060 0.000 1.401 205 H CA -1.284 54.695 56.048 -0.115 0.000 1.499 205 H CB 1.099 30.716 29.762 -0.241 0.000 1.624 205 H HN 0.237 nan 8.280 nan 0.000 0.524 206 P HA 0.437 nan 4.420 nan 0.000 0.274 206 P C -0.974 176.353 177.300 0.045 0.000 1.237 206 P CA -0.278 62.827 63.100 0.007 0.000 0.793 206 P CB 2.172 33.879 31.700 0.012 0.000 0.977 207 A N 0.968 123.850 122.820 0.103 0.000 2.585 207 A HA 0.358 4.580 4.320 -0.163 0.000 0.299 207 A C -0.365 177.271 177.584 0.086 0.000 1.047 207 A CA -0.484 51.624 52.037 0.119 0.000 0.723 207 A CB 0.488 19.526 19.000 0.063 0.000 1.275 207 A HN 0.499 nan 8.150 nan 0.000 0.408 208 D N 0.184 120.632 120.400 0.080 0.000 2.473 208 D HA 0.417 4.959 4.640 -0.163 0.000 0.242 208 D C 0.742 177.112 176.300 0.117 0.000 1.106 208 D CA 1.439 55.502 54.000 0.105 0.000 0.854 208 D CB 1.597 42.437 40.800 0.066 0.000 1.192 208 D HN 1.451 nan 8.370 nan 0.000 0.503 209 G N 0.606 109.463 108.800 0.095 0.000 2.368 209 G HA2 0.210 4.072 3.960 -0.163 0.000 0.302 209 G HA3 0.210 4.072 3.960 -0.163 0.000 0.302 209 G C -1.768 173.158 174.900 0.043 0.000 1.329 209 G CA -0.862 44.296 45.100 0.096 0.000 0.935 209 G HN 0.001 nan 8.290 nan 0.000 0.590 210 I N 0.220 120.795 120.570 0.007 0.000 2.740 210 I HA 0.768 4.840 4.170 -0.163 0.000 0.303 210 I C 0.251 176.341 176.117 -0.044 0.000 1.044 210 I CA -1.053 60.219 61.300 -0.045 0.000 1.064 210 I CB 2.224 40.175 38.000 -0.082 0.000 1.249 210 I HN 1.090 nan 8.210 nan 0.000 0.433 211 A N 4.127 126.918 122.820 -0.048 0.000 2.459 211 A HA 0.624 4.846 4.320 -0.163 0.000 0.296 211 A C -1.484 176.125 177.584 0.043 0.000 1.039 211 A CA -0.380 51.672 52.037 0.025 0.000 0.698 211 A CB 1.300 20.316 19.000 0.028 0.000 1.261 211 A HN 0.546 nan 8.150 nan 0.000 0.405 212 F N 3.918 123.856 119.950 -0.021 0.000 2.410 212 F HA 0.754 5.185 4.527 -0.161 0.000 0.349 212 F C -0.764 175.096 175.800 0.100 0.000 1.117 212 F CA -1.332 56.626 58.000 -0.071 0.000 1.104 212 F CB 0.553 39.592 39.000 0.065 0.000 1.122 212 F HN 0.587 nan 8.300 nan 0.000 0.483 213 F N 5.305 124.716 119.950 -0.898 0.000 2.629 213 F HA 0.826 5.257 4.527 -0.159 0.000 0.316 213 F C -1.910 173.424 175.800 -0.777 0.000 1.081 213 F CA -1.699 55.872 58.000 -0.715 0.000 0.954 213 F CB 1.201 39.966 39.000 -0.391 0.000 1.337 213 F HN 0.271 nan 8.300 nan 0.000 0.474 214 I N 2.375 122.755 120.570 -0.318 0.000 2.498 214 I HA 0.602 4.674 4.170 -0.163 0.000 0.290 214 I C -0.699 175.441 176.117 0.038 0.000 1.032 214 I CA -0.471 60.672 61.300 -0.262 0.000 1.073 214 I CB 2.162 40.029 38.000 -0.222 0.000 1.251 214 I HN 0.922 nan 8.210 nan 0.000 0.426 215 S N 4.151 119.881 115.700 0.050 0.000 2.720 215 S HA 0.512 4.883 4.470 -0.163 0.000 0.287 215 S C -0.980 173.656 174.600 0.061 0.000 1.168 215 S CA -1.131 57.135 58.200 0.109 0.000 0.832 215 S CB 1.505 64.841 63.200 0.227 0.000 1.166 215 S HN 0.639 nan 8.310 nan 0.000 0.493 216 N N 0.344 119.077 118.700 0.055 0.000 2.479 216 N HA 0.121 4.763 4.740 -0.163 0.000 0.257 216 N C 1.140 176.667 175.510 0.028 0.000 1.232 216 N CA -0.424 52.653 53.050 0.045 0.000 0.920 216 N CB 0.369 38.876 38.487 0.035 0.000 1.105 216 N HN 0.700 nan 8.380 nan 0.000 0.444 217 I N 0.057 120.639 120.570 0.019 0.000 2.236 217 I HA -0.324 3.748 4.170 -0.163 0.000 0.249 217 I C 1.284 177.378 176.117 -0.039 0.000 1.102 217 I CA 1.713 63.005 61.300 -0.013 0.000 1.365 217 I CB -0.390 37.593 38.000 -0.029 0.000 1.051 217 I HN 0.640 nan 8.210 nan 0.000 0.420 218 D N 0.009 120.389 120.400 -0.033 0.000 2.370 218 D HA 0.009 4.551 4.640 -0.163 0.000 0.230 218 D C 0.682 176.962 176.300 -0.034 0.000 1.143 218 D CA -0.017 53.957 54.000 -0.044 0.000 0.834 218 D CB -0.044 40.729 40.800 -0.044 0.000 0.944 218 D HN 0.051 nan 8.370 nan 0.000 0.504 219 S N 0.394 116.085 115.700 -0.016 0.000 2.560 219 S HA 0.312 4.684 4.470 -0.163 0.000 0.284 219 S C 0.134 174.710 174.600 -0.040 0.000 1.327 219 S CA -0.303 57.881 58.200 -0.026 0.000 1.055 219 S CB 0.400 63.604 63.200 0.005 0.000 0.868 219 S HN 0.450 nan 8.310 nan 0.000 0.506 220 S N 3.898 119.555 115.700 -0.073 0.000 2.661 220 S HA 0.573 4.945 4.470 -0.163 0.000 0.285 220 S C -0.530 174.001 174.600 -0.115 0.000 1.138 220 S CA -1.034 57.120 58.200 -0.076 0.000 0.855 220 S CB 0.535 63.699 63.200 -0.061 0.000 1.136 220 S HN 0.675 nan 8.310 nan 0.000 0.484 221 I N 2.263 122.767 120.570 -0.109 0.000 2.587 221 I HA 0.192 4.264 4.170 -0.163 0.000 0.284 221 I C -2.170 173.882 176.117 -0.110 0.000 1.134 221 I CA -1.347 59.874 61.300 -0.132 0.000 1.410 221 I CB -0.008 37.928 38.000 -0.106 0.000 1.392 221 I HN 0.438 nan 8.210 nan 0.000 0.545 222 P HA 0.118 nan 4.420 nan 0.000 0.275 222 P C -0.518 176.743 177.300 -0.064 0.000 1.228 222 P CA -0.258 62.790 63.100 -0.086 0.000 0.786 222 P CB 0.664 32.310 31.700 -0.090 0.000 0.927 223 S N 1.114 116.787 115.700 -0.046 0.000 2.562 223 S HA 0.367 4.739 4.470 -0.163 0.000 0.281 223 S C 1.459 176.040 174.600 -0.031 0.000 1.333 223 S CA 0.973 59.150 58.200 -0.037 0.000 1.052 223 S CB -0.271 62.912 63.200 -0.029 0.000 0.884 223 S HN 0.882 nan 8.310 nan 0.000 0.506 224 G N 2.011 110.793 108.800 -0.030 0.000 2.168 224 G HA2 -0.315 3.547 3.960 -0.163 0.000 0.263 224 G HA3 -0.315 3.547 3.960 -0.163 0.000 0.263 224 G C 0.648 175.535 174.900 -0.021 0.000 0.977 224 G CA 0.596 45.682 45.100 -0.024 0.000 0.659 224 G HN 1.140 nan 8.290 nan 0.000 0.533 225 S N 0.268 115.949 115.700 -0.032 0.000 2.803 225 S HA 0.379 4.751 4.470 -0.163 0.000 0.228 225 S C 0.966 175.546 174.600 -0.035 0.000 0.953 225 S CA 0.799 58.980 58.200 -0.031 0.000 0.983 225 S CB -0.241 62.921 63.200 -0.063 0.000 0.784 225 S HN 0.960 nan 8.310 nan 0.000 0.498 226 T N 0.081 114.615 114.554 -0.033 0.000 2.828 226 T HA 0.610 4.862 4.350 -0.163 0.000 0.290 226 T C 1.321 176.006 174.700 -0.025 0.000 1.019 226 T CA -0.167 61.912 62.100 -0.035 0.000 1.031 226 T CB 0.499 69.344 68.868 -0.038 0.000 1.001 226 T HN 0.924 nan 8.240 nan 0.000 0.531 227 G N 2.469 111.253 108.800 -0.026 0.000 2.536 227 G HA2 -0.390 3.472 3.960 -0.163 0.000 0.280 227 G HA3 -0.390 3.472 3.960 -0.163 0.000 0.280 227 G C 0.826 175.732 174.900 0.010 0.000 1.152 227 G CA 0.556 45.643 45.100 -0.022 0.000 0.970 227 G HN 1.071 nan 8.290 nan 0.000 0.549 228 R N 0.818 121.332 120.500 0.025 0.000 2.303 228 R HA 0.219 4.461 4.340 -0.163 0.000 0.225 228 R C 2.231 178.580 176.300 0.083 0.000 1.114 228 R CA 1.876 58.018 56.100 0.070 0.000 1.007 228 R CB -0.433 29.918 30.300 0.085 0.000 0.861 228 R HN 0.463 nan 8.270 nan 0.000 0.471 229 L N 1.014 122.279 121.223 0.070 0.000 2.611 229 L HA 0.230 4.472 4.340 -0.163 0.000 0.229 229 L C 0.390 177.322 176.870 0.104 0.000 1.137 229 L CA -0.075 54.838 54.840 0.121 0.000 0.901 229 L CB -0.209 41.908 42.059 0.097 0.000 1.098 229 L HN 0.233 nan 8.230 nan 0.000 0.456 230 L N 0.594 121.844 121.223 0.046 0.000 4.111 230 L HA -0.317 3.925 4.340 -0.163 0.000 0.428 230 L C 1.196 177.999 176.870 -0.110 0.000 1.149 230 L CA 0.552 55.385 54.840 -0.012 0.000 0.981 230 L CB -2.330 39.742 42.059 0.023 0.000 1.914 230 L HN 0.589 nan 8.230 nan 0.000 1.016 231 G N -0.929 107.800 108.800 -0.119 0.000 2.198 231 G HA2 -0.311 3.551 3.960 -0.163 0.000 0.260 231 G HA3 -0.311 3.551 3.960 -0.163 0.000 0.260 231 G C 0.565 175.253 174.900 -0.352 0.000 1.025 231 G CA 0.568 45.555 45.100 -0.189 0.000 0.769 231 G HN 0.473 nan 8.290 nan 0.000 0.507 232 L N -2.717 118.244 121.223 -0.436 0.000 2.730 232 L HA 0.468 4.710 4.340 -0.163 0.000 0.236 232 L C 0.605 176.924 176.870 -0.918 0.000 1.061 232 L CA -0.037 54.294 54.840 -0.848 0.000 0.898 232 L CB 0.244 41.574 42.059 -1.214 0.000 1.270 232 L HN 0.117 nan 8.230 nan 0.000 0.500 233 F N 0.516 120.384 119.950 -0.136 0.000 2.522 233 F HA 0.426 4.855 4.527 -0.163 0.000 0.324 233 F C -1.580 174.175 175.800 -0.076 0.000 1.077 233 F CA -2.118 55.825 58.000 -0.095 0.000 0.944 233 F CB 0.569 39.527 39.000 -0.070 0.000 1.175 233 F HN -0.305 nan 8.300 nan 0.000 0.468 234 P HA -0.010 nan 4.420 nan 0.000 0.221 234 P C -0.615 176.715 177.300 0.050 0.000 1.155 234 P CA 1.057 64.185 63.100 0.048 0.000 0.812 234 P CB 0.248 31.965 31.700 0.029 0.000 0.801 235 D N -1.665 118.776 120.400 0.068 0.000 2.592 235 D HA 0.463 5.005 4.640 -0.163 0.000 0.263 235 D C -0.399 175.911 176.300 0.016 0.000 1.132 235 D CA -1.160 52.859 54.000 0.032 0.000 0.996 235 D CB 0.325 41.132 40.800 0.012 0.000 1.442 235 D HN -0.110 nan 8.370 nan 0.000 0.486 236 A N 0.467 123.281 122.820 -0.010 0.000 2.579 236 A HA 0.216 4.438 4.320 -0.163 0.000 0.273 236 A C -0.121 177.418 177.584 -0.076 0.000 1.363 236 A CA -0.453 51.558 52.037 -0.043 0.000 0.953 236 A CB -1.100 17.888 19.000 -0.020 0.000 1.034 236 A HN 0.413 nan 8.150 nan 0.000 0.536 237 N N 0.000 118.651 118.700 -0.081 0.000 1.763 237 N HA 0.000 4.642 4.740 -0.163 0.000 0.220 237 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 237 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667