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 1tei_1_A 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 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 D N 1.131 121.524 120.400 -0.011 0.000 2.339 2 D HA 0.509 5.147 4.640 -0.003 0.000 0.245 2 D C -0.206 176.098 176.300 0.007 0.000 1.115 2 D CA 0.663 54.651 54.000 -0.021 0.000 0.917 2 D CB 1.095 41.849 40.800 -0.077 0.000 1.192 2 D HN 0.373 nan 8.370 nan 0.000 0.428 3 T N 2.350 116.918 114.554 0.022 0.000 2.749 3 T HA 0.422 4.770 4.350 -0.003 0.000 0.287 3 T C 0.045 174.770 174.700 0.041 0.000 0.970 3 T CA -0.561 61.572 62.100 0.055 0.000 0.980 3 T CB 0.475 69.389 68.868 0.078 0.000 0.924 3 T HN 0.109 nan 8.240 nan 0.000 0.456 4 I N 3.646 124.250 120.570 0.056 0.000 2.509 4 I HA 0.541 4.708 4.170 -0.003 0.000 0.293 4 I C -0.489 175.699 176.117 0.118 0.000 1.020 4 I CA -0.974 60.342 61.300 0.027 0.000 1.088 4 I CB 2.023 39.921 38.000 -0.169 0.000 1.267 4 I HN 0.290 nan 8.210 nan 0.000 0.430 5 V N 4.595 124.573 119.914 0.108 0.000 2.525 5 V HA 0.864 4.982 4.120 -0.003 0.000 0.299 5 V C -0.139 176.041 176.094 0.143 0.000 1.034 5 V CA -0.384 62.000 62.300 0.141 0.000 0.863 5 V CB 1.776 33.676 31.823 0.127 0.000 0.999 5 V HN 0.958 nan 8.190 nan 0.000 0.423 6 A N 4.166 127.096 122.820 0.184 0.000 2.594 6 A HA 0.941 5.259 4.320 -0.003 0.000 0.291 6 A C -1.579 176.141 177.584 0.226 0.000 1.105 6 A CA -0.621 51.533 52.037 0.195 0.000 0.694 6 A CB 2.301 21.396 19.000 0.159 0.000 1.291 6 A HN 0.641 nan 8.150 nan 0.000 0.410 7 V N 2.081 122.155 119.914 0.267 0.000 2.376 7 V HA 0.390 4.508 4.120 -0.003 0.000 0.287 7 V C -0.336 175.860 176.094 0.169 0.000 1.015 7 V CA -0.364 62.074 62.300 0.230 0.000 0.834 7 V CB 1.145 33.144 31.823 0.293 0.000 1.001 7 V HN 0.978 nan 8.190 nan 0.000 0.428 8 E N 5.272 125.532 120.200 0.101 0.000 2.231 8 E HA 0.644 4.992 4.350 -0.003 0.000 0.277 8 E C -1.246 175.313 176.600 -0.070 0.000 0.999 8 E CA -0.930 55.495 56.400 0.043 0.000 0.827 8 E CB 1.884 31.626 29.700 0.069 0.000 1.101 8 E HN 0.359 nan 8.360 nan 0.000 0.393 9 L N 3.200 124.342 121.223 -0.134 0.000 2.426 9 L HA 0.207 4.545 4.340 -0.003 0.000 0.255 9 L C -0.587 176.284 176.870 0.003 0.000 1.080 9 L CA -0.291 54.351 54.840 -0.330 0.000 0.960 9 L CB 0.579 42.289 42.059 -0.582 0.000 1.326 9 L HN 0.620 nan 8.230 nan 0.000 0.441 10 D N 0.588 120.964 120.400 -0.041 0.000 2.352 10 D HA 0.067 4.705 4.640 -0.003 0.000 0.245 10 D C 1.325 177.672 176.300 0.078 0.000 1.224 10 D CA 0.157 54.109 54.000 -0.080 0.000 0.879 10 D CB 1.208 41.713 40.800 -0.491 0.000 1.057 10 D HN 0.565 nan 8.370 nan 0.000 0.491 11 T N 1.221 115.901 114.554 0.210 0.000 3.067 11 T HA -0.027 4.321 4.350 -0.003 0.000 0.257 11 T C 0.675 175.498 174.700 0.205 0.000 1.105 11 T CA 0.253 62.470 62.100 0.194 0.000 1.104 11 T CB -0.088 68.893 68.868 0.188 0.000 0.925 11 T HN 0.339 nan 8.240 nan 0.000 0.498 12 Y N 3.607 123.966 120.300 0.099 0.000 2.328 12 Y HA 0.483 5.031 4.550 -0.003 0.000 0.336 12 Y C -2.846 173.129 175.900 0.126 0.000 0.960 12 Y CA -3.100 55.064 58.100 0.106 0.000 1.134 12 Y CB 2.063 40.596 38.460 0.122 0.000 1.166 12 Y HN -0.060 nan 8.280 nan 0.000 0.464 13 P HA 0.188 nan 4.420 nan 0.000 0.287 13 P C -1.477 175.628 177.300 -0.325 0.000 1.307 13 P CA -0.186 62.751 63.100 -0.271 0.000 0.777 13 P CB 0.576 32.107 31.700 -0.282 0.000 0.883 14 N N 1.597 120.267 118.700 -0.051 0.000 2.955 14 N HA 0.086 4.824 4.740 -0.003 0.000 0.242 14 N C 1.511 176.999 175.510 -0.035 0.000 1.123 14 N CA -0.301 52.766 53.050 0.029 0.000 0.949 14 N CB 0.445 39.010 38.487 0.130 0.000 1.214 14 N HN 0.361 nan 8.380 nan 0.000 0.504 15 T N -2.061 112.443 114.554 -0.084 0.000 2.881 15 T HA -0.220 4.128 4.350 -0.003 0.000 0.270 15 T C 1.285 175.950 174.700 -0.059 0.000 1.068 15 T CA 1.298 63.341 62.100 -0.095 0.000 1.131 15 T CB -0.187 68.615 68.868 -0.110 0.000 0.871 15 T HN 0.375 nan 8.240 nan 0.000 0.479 16 D N 2.674 123.057 120.400 -0.029 0.000 2.264 16 D HA -0.083 4.555 4.640 -0.003 0.000 0.208 16 D C 1.715 178.001 176.300 -0.024 0.000 0.966 16 D CA 0.863 54.851 54.000 -0.019 0.000 0.864 16 D CB -0.751 40.048 40.800 -0.001 0.000 0.933 16 D HN 0.787 nan 8.370 nan 0.000 0.499 17 I N -4.918 115.638 120.570 -0.023 0.000 3.889 17 I HA 0.618 4.786 4.170 -0.003 0.000 0.332 17 I C 1.190 177.276 176.117 -0.052 0.000 1.493 17 I CA -0.116 61.165 61.300 -0.032 0.000 1.158 17 I CB 0.441 38.429 38.000 -0.019 0.000 1.117 17 I HN 0.054 nan 8.210 nan 0.000 0.411 18 G N 0.497 109.257 108.800 -0.065 0.000 2.176 18 G HA2 -0.235 3.722 3.960 -0.003 0.000 0.232 18 G HA3 -0.235 3.722 3.960 -0.003 0.000 0.232 18 G C -0.178 174.642 174.900 -0.134 0.000 0.986 18 G CA 0.028 45.074 45.100 -0.090 0.000 0.643 18 G HN 0.468 nan 8.290 nan 0.000 0.522 19 D N 1.826 122.143 120.400 -0.138 0.000 2.382 19 D HA 0.474 5.112 4.640 -0.003 0.000 0.240 19 D C -1.708 174.363 176.300 -0.382 0.000 1.146 19 D CA -0.789 53.059 54.000 -0.253 0.000 0.897 19 D CB 0.881 41.612 40.800 -0.115 0.000 1.197 19 D HN 0.152 nan 8.370 nan 0.000 0.432 20 P HA 0.097 nan 4.420 nan 0.000 0.274 20 P C -0.048 176.814 177.300 -0.731 0.000 1.246 20 P CA -0.311 62.346 63.100 -0.738 0.000 0.795 20 P CB 0.470 31.512 31.700 -1.096 0.000 1.006 21 S N -0.238 115.071 115.700 -0.652 0.000 2.967 21 S HA 0.192 4.660 4.470 -0.003 0.000 0.254 21 S C -0.299 174.168 174.600 -0.221 0.000 1.089 21 S CA -0.109 57.877 58.200 -0.356 0.000 1.183 21 S CB -1.502 61.604 63.200 -0.157 0.000 0.848 21 S HN 0.446 nan 8.310 nan 0.000 0.477 22 Y N -4.536 115.754 120.300 -0.016 0.000 2.677 22 Y HA 0.718 5.266 4.550 -0.003 0.000 0.334 22 Y C -3.602 172.418 175.900 0.201 0.000 1.196 22 Y CA -3.372 54.752 58.100 0.041 0.000 1.059 22 Y CB -0.259 38.226 38.460 0.041 0.000 1.315 22 Y HN -0.174 nan 8.280 nan 0.000 0.455 23 P HA 0.177 nan 4.420 nan 0.000 0.266 23 P C -0.798 176.884 177.300 0.637 0.000 1.195 23 P CA 0.852 64.161 63.100 0.349 0.000 0.768 23 P CB 0.252 31.980 31.700 0.047 0.000 0.838 24 H N 1.163 120.538 119.070 0.508 0.000 2.948 24 H HA 0.561 5.115 4.556 -0.004 0.000 0.315 24 H C -0.918 174.635 175.328 0.375 0.000 1.360 24 H CA -1.082 55.264 56.048 0.496 0.000 1.125 24 H CB 0.651 30.614 29.762 0.336 0.000 1.844 24 H HN 0.283 nan 8.280 nan 0.000 0.529 25 I N -0.845 119.881 120.570 0.259 0.000 2.530 25 I HA 0.887 5.055 4.170 -0.003 0.000 0.297 25 I C -0.272 175.930 176.117 0.142 0.000 1.011 25 I CA -0.861 60.448 61.300 0.015 0.000 1.107 25 I CB 2.198 40.112 38.000 -0.143 0.000 1.285 25 I HN 0.792 nan 8.210 nan 0.000 0.436 26 G N 5.043 113.905 108.800 0.103 0.000 2.695 26 G HA2 0.683 4.641 3.960 -0.003 0.000 0.290 26 G HA3 0.683 4.641 3.960 -0.003 0.000 0.290 26 G C -1.515 173.436 174.900 0.084 0.000 1.410 26 G CA -0.839 44.334 45.100 0.122 0.000 0.844 26 G HN 0.633 nan 8.290 nan 0.000 0.478 27 I N 1.445 122.041 120.570 0.042 0.000 2.355 27 I HA 0.271 4.439 4.170 -0.003 0.000 0.288 27 I C -1.125 174.977 176.117 -0.025 0.000 0.999 27 I CA -0.743 60.579 61.300 0.037 0.000 1.163 27 I CB 1.833 39.852 38.000 0.031 0.000 1.316 27 I HN 0.200 nan 8.210 nan 0.000 0.454 28 D N 7.850 128.286 120.400 0.059 0.000 2.303 28 D HA 0.417 5.055 4.640 -0.003 0.000 0.236 28 D C -0.319 176.045 176.300 0.105 0.000 1.068 28 D CA -0.193 53.843 54.000 0.059 0.000 0.830 28 D CB 2.239 43.146 40.800 0.177 0.000 1.109 28 D HN 0.163 nan 8.370 nan 0.000 0.496 29 I N 2.465 123.059 120.570 0.041 0.000 2.405 29 I HA 0.137 4.305 4.170 -0.003 0.000 0.280 29 I C 0.873 177.045 176.117 0.092 0.000 1.027 29 I CA -0.513 60.843 61.300 0.092 0.000 1.161 29 I CB 0.696 38.749 38.000 0.087 0.000 1.300 29 I HN 0.438 nan 8.210 nan 0.000 0.463 30 K N 1.737 122.249 120.400 0.187 0.000 3.274 30 K HA -0.207 4.111 4.320 -0.003 0.000 0.305 30 K C 0.301 176.965 176.600 0.106 0.000 1.225 30 K CA 1.079 57.493 56.287 0.212 0.000 0.904 30 K CB -0.887 31.684 32.500 0.119 0.000 1.227 30 K HN 0.648 nan 8.250 nan 0.000 0.453 31 S N -0.843 114.757 115.700 -0.167 0.000 2.537 31 S HA 0.334 4.802 4.470 -0.003 0.000 0.271 31 S C 0.223 174.137 174.600 -1.144 0.000 1.148 31 S CA -0.360 57.446 58.200 -0.657 0.000 0.868 31 S CB 2.359 65.376 63.200 -0.306 0.000 1.115 31 S HN 0.044 nan 8.310 nan 0.000 0.461 32 V N 3.633 122.686 119.914 -1.436 0.000 2.970 32 V HA 0.201 4.319 4.120 -0.003 0.000 0.260 32 V C 1.010 176.901 176.094 -0.339 0.000 1.100 32 V CA 1.218 62.995 62.300 -0.871 0.000 1.122 32 V CB -0.536 30.997 31.823 -0.483 0.000 0.721 32 V HN 0.723 nan 8.190 nan 0.000 0.483 33 R N 1.606 121.924 120.500 -0.303 0.000 2.429 33 R HA 0.224 4.562 4.340 -0.003 0.000 0.302 33 R C 0.468 176.680 176.300 -0.147 0.000 1.268 33 R CA -0.074 55.925 56.100 -0.168 0.000 1.090 33 R CB 0.142 30.356 30.300 -0.145 0.000 1.102 33 R HN 0.363 nan 8.270 nan 0.000 0.522 34 S N 2.824 118.465 115.700 -0.098 0.000 2.642 34 S HA -0.071 4.397 4.470 -0.003 0.000 0.308 34 S C 1.230 175.746 174.600 -0.140 0.000 1.255 34 S CA 0.049 58.197 58.200 -0.087 0.000 1.057 34 S CB 0.540 63.735 63.200 -0.008 0.000 0.785 34 S HN 0.444 nan 8.310 nan 0.000 0.500 35 K N 1.434 121.687 120.400 -0.245 0.000 2.288 35 K HA 0.086 4.404 4.320 -0.003 0.000 0.201 35 K C 0.534 176.956 176.600 -0.295 0.000 1.048 35 K CA 0.937 57.007 56.287 -0.362 0.000 0.956 35 K CB -0.067 31.945 32.500 -0.812 0.000 0.746 35 K HN 0.540 nan 8.250 nan 0.000 0.461 36 K N 0.119 120.387 120.400 -0.220 0.000 2.557 36 K HA 0.176 4.494 4.320 -0.003 0.000 0.261 36 K C -1.337 175.270 176.600 0.012 0.000 0.932 36 K CA -0.323 55.929 56.287 -0.057 0.000 0.829 36 K CB 1.641 34.148 32.500 0.011 0.000 1.358 36 K HN 0.026 nan 8.250 nan 0.000 0.430 37 T N -0.301 114.289 114.554 0.059 0.000 2.865 37 T HA 0.935 5.283 4.350 -0.003 0.000 0.294 37 T C -1.185 173.611 174.700 0.161 0.000 1.119 37 T CA -0.738 61.436 62.100 0.124 0.000 1.007 37 T CB 1.759 70.689 68.868 0.103 0.000 1.225 37 T HN 0.730 nan 8.240 nan 0.000 0.515 38 A N 0.971 123.931 122.820 0.233 0.000 2.520 38 A HA 0.721 5.039 4.320 -0.003 0.000 0.298 38 A C -0.510 177.281 177.584 0.346 0.000 1.051 38 A CA -1.008 51.169 52.037 0.233 0.000 0.690 38 A CB 1.506 20.603 19.000 0.163 0.000 1.281 38 A HN 1.082 nan 8.150 nan 0.000 0.402 39 K N 0.984 121.548 120.400 0.273 0.000 2.448 39 K HA 0.170 4.488 4.320 -0.003 0.000 0.278 39 K C -1.058 175.724 176.600 0.303 0.000 1.009 39 K CA 0.272 56.666 56.287 0.178 0.000 0.995 39 K CB 0.389 32.685 32.500 -0.339 0.000 0.917 39 K HN 0.653 nan 8.250 nan 0.000 0.481 40 W N 5.650 127.047 121.300 0.162 0.000 2.554 40 W HA 0.299 4.956 4.660 -0.004 0.000 0.324 40 W C -1.123 175.484 176.519 0.148 0.000 1.018 40 W CA -1.123 56.314 57.345 0.154 0.000 1.243 40 W CB 0.787 30.349 29.460 0.171 0.000 1.345 40 W HN 0.507 nan 8.180 nan 0.000 0.441 41 N N 7.244 125.982 118.700 0.063 0.000 2.968 41 N HA 0.019 4.756 4.740 -0.003 0.000 0.271 41 N C 0.296 175.591 175.510 -0.359 0.000 1.174 41 N CA -0.048 52.924 53.050 -0.130 0.000 1.096 41 N CB 0.376 38.862 38.487 -0.001 0.000 1.403 41 N HN 0.411 nan 8.380 nan 0.000 0.522 42 M N 1.474 120.570 119.600 -0.840 0.000 2.252 42 M HA -0.041 4.437 4.480 -0.003 0.000 0.348 42 M C -0.272 175.764 176.300 -0.439 0.000 1.334 42 M CA 0.743 55.500 55.300 -0.906 0.000 1.071 42 M CB 0.215 32.106 32.600 -1.182 0.000 1.763 42 M HN 0.280 nan 8.290 nan 0.000 0.452 43 Q N 3.922 123.439 119.800 -0.471 0.000 2.462 43 Q HA 0.222 4.560 4.340 -0.003 0.000 0.247 43 Q C -0.581 175.275 176.000 -0.239 0.000 1.044 43 Q CA -0.520 54.961 55.803 -0.537 0.000 0.803 43 Q CB 0.737 28.857 28.738 -1.030 0.000 1.190 43 Q HN 0.590 nan 8.270 nan 0.000 0.507 44 N N 1.243 119.864 118.700 -0.132 0.000 2.359 44 N HA -0.058 4.680 4.740 -0.003 0.000 0.261 44 N C 0.905 176.406 175.510 -0.015 0.000 1.267 44 N CA 1.970 55.000 53.050 -0.034 0.000 0.864 44 N CB 0.569 39.031 38.487 -0.042 0.000 1.063 44 N HN 0.871 nan 8.380 nan 0.000 0.474 45 G N 2.364 111.193 108.800 0.049 0.000 2.179 45 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.260 45 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.260 45 G C -0.081 174.852 174.900 0.056 0.000 0.977 45 G CA 0.444 45.574 45.100 0.049 0.000 0.641 45 G HN 0.634 nan 8.290 nan 0.000 0.533 46 K N 0.046 120.488 120.400 0.069 0.000 2.203 46 K HA 0.622 4.940 4.320 -0.003 0.000 0.251 46 K C 0.121 176.849 176.600 0.213 0.000 0.944 46 K CA -0.920 55.426 56.287 0.098 0.000 0.829 46 K CB 2.724 35.219 32.500 -0.008 0.000 1.125 46 K HN 0.004 nan 8.250 nan 0.000 0.430 47 V N 2.224 122.209 119.914 0.119 0.000 2.508 47 V HA 0.243 4.361 4.120 -0.003 0.000 0.281 47 V C 0.694 176.700 176.094 -0.147 0.000 1.041 47 V CA -0.095 62.188 62.300 -0.028 0.000 1.016 47 V CB 0.799 32.611 31.823 -0.018 0.000 0.984 47 V HN 0.948 nan 8.190 nan 0.000 0.478 48 G N 3.388 111.736 108.800 -0.754 0.000 2.644 48 G HA2 0.721 4.679 3.960 -0.003 0.000 0.307 48 G HA3 0.721 4.679 3.960 -0.003 0.000 0.307 48 G C -0.805 173.508 174.900 -0.979 0.000 1.250 48 G CA -0.523 43.917 45.100 -1.101 0.000 0.996 48 G HN 0.568 nan 8.290 nan 0.000 0.489 49 T N -0.152 114.079 114.554 -0.537 0.000 2.881 49 T HA 0.677 5.025 4.350 -0.003 0.000 0.290 49 T C -0.319 174.287 174.700 -0.158 0.000 1.000 49 T CA -0.128 61.816 62.100 -0.260 0.000 0.978 49 T CB 1.661 70.431 68.868 -0.163 0.000 0.997 49 T HN 0.956 nan 8.240 nan 0.000 0.443 50 A N 2.409 125.051 122.820 -0.297 0.000 2.350 50 A HA 0.778 5.096 4.320 -0.003 0.000 0.324 50 A C -1.161 176.269 177.584 -0.255 0.000 1.118 50 A CA -0.573 51.206 52.037 -0.431 0.000 0.783 50 A CB 0.839 19.213 19.000 -1.043 0.000 1.236 50 A HN 0.936 nan 8.150 nan 0.000 0.457 51 H N 1.065 120.005 119.070 -0.217 0.000 2.924 51 H HA 0.630 5.184 4.556 -0.003 0.000 0.333 51 H C -1.662 173.622 175.328 -0.073 0.000 0.979 51 H CA -0.332 55.645 56.048 -0.118 0.000 1.326 51 H CB 0.764 30.474 29.762 -0.087 0.000 1.600 51 H HN 0.490 nan 8.280 nan 0.000 0.520 52 I N 6.568 126.924 120.570 -0.355 0.000 2.441 52 I HA 0.398 4.566 4.170 -0.003 0.000 0.295 52 I C -0.348 175.594 176.117 -0.292 0.000 0.994 52 I CA -0.590 60.593 61.300 -0.195 0.000 1.144 52 I CB 1.491 39.448 38.000 -0.071 0.000 1.314 52 I HN 0.571 nan 8.210 nan 0.000 0.445 53 I N 2.722 123.180 120.570 -0.187 0.000 2.894 53 I HA 0.701 4.869 4.170 -0.003 0.000 0.302 53 I C -1.803 174.160 176.117 -0.257 0.000 1.188 53 I CA -1.018 60.125 61.300 -0.262 0.000 1.014 53 I CB 2.578 40.473 38.000 -0.175 0.000 1.242 53 I HN 0.614 nan 8.210 nan 0.000 0.430 54 Y N 3.530 123.461 120.300 -0.616 0.000 2.565 54 Y HA 0.536 5.084 4.550 -0.003 0.000 0.330 54 Y C -2.030 173.613 175.900 -0.428 0.000 1.150 54 Y CA -0.696 57.066 58.100 -0.562 0.000 1.055 54 Y CB 1.911 39.828 38.460 -0.906 0.000 1.337 54 Y HN 0.959 nan 8.280 nan 0.000 0.457 55 N N 0.402 118.449 118.700 -1.088 0.000 2.308 55 N HA 0.324 5.062 4.740 -0.003 0.000 0.283 55 N C -0.481 174.541 175.510 -0.814 0.000 1.105 55 N CA -0.223 52.419 53.050 -0.681 0.000 0.840 55 N CB 1.869 40.138 38.487 -0.364 0.000 1.633 55 N HN 0.480 nan 8.380 nan 0.000 0.476 56 S N 0.275 115.745 115.700 -0.383 0.000 2.474 56 S HA -0.098 4.370 4.470 -0.003 0.000 0.235 56 S C 1.298 175.794 174.600 -0.173 0.000 0.997 56 S CA 0.867 58.948 58.200 -0.198 0.000 0.949 56 S CB -0.454 62.735 63.200 -0.018 0.000 0.766 56 S HN 0.383 nan 8.310 nan 0.000 0.517 57 V N 2.252 122.054 119.914 -0.186 0.000 2.379 57 V HA -0.072 4.046 4.120 -0.003 0.000 0.245 57 V C 2.149 178.156 176.094 -0.146 0.000 1.044 57 V CA 1.930 64.148 62.300 -0.136 0.000 1.036 57 V CB -0.554 31.198 31.823 -0.119 0.000 0.664 57 V HN 0.446 nan 8.190 nan 0.000 0.453 58 D N -0.620 119.660 120.400 -0.200 0.000 2.327 58 D HA 0.049 4.687 4.640 -0.003 0.000 0.205 58 D C 0.846 177.041 176.300 -0.176 0.000 0.989 58 D CA 0.150 54.047 54.000 -0.171 0.000 0.873 58 D CB -0.038 40.658 40.800 -0.174 0.000 0.955 58 D HN 0.380 nan 8.370 nan 0.000 0.515 59 K N 0.386 120.624 120.400 -0.271 0.000 3.257 59 K HA -0.235 4.083 4.320 -0.003 0.000 0.270 59 K C 0.075 176.655 176.600 -0.033 0.000 0.984 59 K CA 0.313 56.511 56.287 -0.149 0.000 0.739 59 K CB -1.111 31.370 32.500 -0.032 0.000 1.351 59 K HN 0.105 nan 8.250 nan 0.000 0.463 60 R N 1.219 121.645 120.500 -0.123 0.000 2.502 60 R HA 0.372 4.710 4.340 -0.003 0.000 0.300 60 R C -1.431 174.956 176.300 0.144 0.000 0.984 60 R CA -0.900 55.209 56.100 0.014 0.000 0.882 60 R CB 0.981 31.246 30.300 -0.057 0.000 1.180 60 R HN 0.150 nan 8.270 nan 0.000 0.444 61 L N 3.122 124.515 121.223 0.283 0.000 2.264 61 L HA 0.545 4.883 4.340 -0.003 0.000 0.289 61 L C -1.234 175.745 176.870 0.182 0.000 1.044 61 L CA 0.406 55.424 54.840 0.298 0.000 0.807 61 L CB 1.710 43.961 42.059 0.321 0.000 1.192 61 L HN 0.589 nan 8.230 nan 0.000 0.425 62 S N 3.453 119.221 115.700 0.112 0.000 2.570 62 S HA 0.979 5.447 4.470 -0.003 0.000 0.286 62 S C -0.922 173.718 174.600 0.066 0.000 1.099 62 S CA -0.429 57.822 58.200 0.085 0.000 0.913 62 S CB 1.867 65.097 63.200 0.049 0.000 1.085 62 S HN 0.941 nan 8.310 nan 0.000 0.480 63 A N 1.315 124.172 122.820 0.062 0.000 2.486 63 A HA 0.831 5.149 4.320 -0.003 0.000 0.300 63 A C -1.490 176.106 177.584 0.019 0.000 1.048 63 A CA -0.669 51.389 52.037 0.034 0.000 0.696 63 A CB 1.324 20.346 19.000 0.037 0.000 1.278 63 A HN 0.637 nan 8.150 nan 0.000 0.405 64 V N 1.776 121.696 119.914 0.009 0.000 2.577 64 V HA 0.596 4.714 4.120 -0.003 0.000 0.303 64 V C -0.664 175.393 176.094 -0.060 0.000 1.042 64 V CA -0.556 61.742 62.300 -0.002 0.000 0.872 64 V CB 1.630 33.471 31.823 0.030 0.000 0.998 64 V HN 0.747 nan 8.190 nan 0.000 0.423 65 V N 3.774 123.629 119.914 -0.098 0.000 2.604 65 V HA 0.909 5.027 4.120 -0.003 0.000 0.305 65 V C -0.113 175.951 176.094 -0.049 0.000 1.043 65 V CA -0.249 61.956 62.300 -0.159 0.000 0.888 65 V CB 2.022 33.594 31.823 -0.418 0.000 0.995 65 V HN 1.091 nan 8.190 nan 0.000 0.429 66 S N 3.408 119.058 115.700 -0.084 0.000 2.588 66 S HA 0.804 5.272 4.470 -0.003 0.000 0.269 66 S C -1.754 172.751 174.600 -0.158 0.000 1.157 66 S CA -0.837 57.356 58.200 -0.012 0.000 0.824 66 S CB 1.634 64.846 63.200 0.021 0.000 1.126 66 S HN 0.406 nan 8.310 nan 0.000 0.464 67 Y N 0.263 120.619 120.300 0.094 0.000 2.485 67 Y HA 0.618 5.166 4.550 -0.004 0.000 0.345 67 Y C -2.551 173.362 175.900 0.022 0.000 0.998 67 Y CA -2.108 56.019 58.100 0.046 0.000 1.059 67 Y CB 1.458 39.962 38.460 0.072 0.000 1.234 67 Y HN 0.482 nan 8.280 nan 0.000 0.461 68 P HA 0.003 nan 4.420 nan 0.000 0.265 68 P C -0.805 176.548 177.300 0.088 0.000 1.187 68 P CA 0.534 63.685 63.100 0.085 0.000 0.766 68 P CB 0.177 31.913 31.700 0.061 0.000 0.820 69 N N -0.281 118.455 118.700 0.060 0.000 2.727 69 N HA -0.051 4.686 4.740 -0.003 0.000 0.251 69 N C -0.549 174.997 175.510 0.061 0.000 1.040 69 N CA 0.670 53.749 53.050 0.048 0.000 0.712 69 N CB -1.349 37.158 38.487 0.033 0.000 0.912 69 N HN 0.600 nan 8.380 nan 0.000 0.545 70 A N -0.632 122.238 122.820 0.084 0.000 2.608 70 A HA 0.551 4.869 4.320 -0.003 0.000 0.292 70 A C -1.090 176.558 177.584 0.106 0.000 1.066 70 A CA -0.816 51.281 52.037 0.099 0.000 0.676 70 A CB 1.252 20.341 19.000 0.148 0.000 1.277 70 A HN 0.060 nan 8.150 nan 0.000 0.413 71 D N 1.173 121.632 120.400 0.099 0.000 2.362 71 D HA 0.425 5.063 4.640 -0.003 0.000 0.238 71 D C 0.594 176.972 176.300 0.130 0.000 1.212 71 D CA 1.025 55.081 54.000 0.092 0.000 0.902 71 D CB 0.914 41.763 40.800 0.081 0.000 1.180 71 D HN 0.670 nan 8.370 nan 0.000 0.445 72 S N -0.708 115.054 115.700 0.103 0.000 2.501 72 S HA 0.747 5.215 4.470 -0.003 0.000 0.301 72 S C -0.442 174.225 174.600 0.112 0.000 1.096 72 S CA -1.045 57.220 58.200 0.108 0.000 1.063 72 S CB 1.910 65.142 63.200 0.055 0.000 1.042 72 S HN 0.479 nan 8.310 nan 0.000 0.494 73 A N 2.146 125.046 122.820 0.133 0.000 2.310 73 A HA 0.726 5.044 4.320 -0.003 0.000 0.299 73 A C 0.135 177.755 177.584 0.060 0.000 1.147 73 A CA -0.513 51.600 52.037 0.127 0.000 0.818 73 A CB 0.373 19.488 19.000 0.192 0.000 1.096 73 A HN 0.816 nan 8.150 nan 0.000 0.495 74 T N 0.914 115.507 114.554 0.066 0.000 2.893 74 T HA 0.600 4.948 4.350 -0.003 0.000 0.293 74 T C -1.277 173.464 174.700 0.068 0.000 1.027 74 T CA -0.393 61.739 62.100 0.053 0.000 0.988 74 T CB 1.582 70.480 68.868 0.050 0.000 1.043 74 T HN 0.988 nan 8.240 nan 0.000 0.461 75 V N 1.813 121.769 119.914 0.069 0.000 2.851 75 V HA 0.830 4.948 4.120 -0.003 0.000 0.307 75 V C -1.151 175.006 176.094 0.104 0.000 1.129 75 V CA -0.255 62.100 62.300 0.091 0.000 0.932 75 V CB 2.324 34.205 31.823 0.096 0.000 1.024 75 V HN 0.907 nan 8.190 nan 0.000 0.426 76 S N 4.795 120.572 115.700 0.128 0.000 2.595 76 S HA 0.884 5.352 4.470 -0.003 0.000 0.281 76 S C -2.046 172.699 174.600 0.243 0.000 1.117 76 S CA -0.399 57.890 58.200 0.149 0.000 0.873 76 S CB 1.859 65.115 63.200 0.094 0.000 1.108 76 S HN 1.052 nan 8.310 nan 0.000 0.477 77 Y N 1.582 121.925 120.300 0.072 0.000 2.480 77 Y HA 0.338 4.885 4.550 -0.004 0.000 0.329 77 Y C -1.570 174.379 175.900 0.081 0.000 1.127 77 Y CA -0.865 57.278 58.100 0.071 0.000 1.037 77 Y CB 1.389 39.897 38.460 0.080 0.000 1.320 77 Y HN 0.627 nan 8.280 nan 0.000 0.446 78 D N 5.045 125.115 120.400 -0.551 0.000 2.317 78 D HA 0.384 5.022 4.640 -0.003 0.000 0.252 78 D C -1.066 174.967 176.300 -0.444 0.000 1.174 78 D CA 0.438 54.216 54.000 -0.369 0.000 0.866 78 D CB 1.958 42.582 40.800 -0.293 0.000 1.127 78 D HN 0.336 nan 8.370 nan 0.000 0.467 79 V N 2.767 122.635 119.914 -0.077 0.000 2.752 79 V HA 0.093 4.211 4.120 -0.003 0.000 0.302 79 V C -1.530 174.638 176.094 0.123 0.000 1.133 79 V CA -0.855 61.469 62.300 0.040 0.000 0.919 79 V CB 2.375 34.317 31.823 0.199 0.000 1.026 79 V HN 0.333 nan 8.190 nan 0.000 0.429 80 D N 5.510 125.945 120.400 0.058 0.000 2.393 80 D HA 0.283 4.921 4.640 -0.003 0.000 0.232 80 D C 1.193 177.495 176.300 0.003 0.000 1.192 80 D CA -0.046 53.984 54.000 0.050 0.000 0.882 80 D CB 1.280 42.066 40.800 -0.024 0.000 1.038 80 D HN 0.605 nan 8.370 nan 0.000 0.499 81 L N 2.592 123.828 121.223 0.021 0.000 2.265 81 L HA -0.135 4.203 4.340 -0.003 0.000 0.215 81 L C 1.335 178.064 176.870 -0.236 0.000 1.117 81 L CA 0.627 55.427 54.840 -0.066 0.000 0.782 81 L CB -0.094 41.906 42.059 -0.099 0.000 0.914 81 L HN 0.325 nan 8.230 nan 0.000 0.441 82 D N 0.081 120.187 120.400 -0.489 0.000 2.218 82 D HA -0.145 4.492 4.640 -0.003 0.000 0.204 82 D C 1.560 177.470 176.300 -0.649 0.000 0.976 82 D CA 0.986 54.285 54.000 -1.168 0.000 0.853 82 D CB -0.229 39.960 40.800 -1.018 0.000 0.939 82 D HN 0.361 nan 8.370 nan 0.000 0.481 83 N N -0.175 118.351 118.700 -0.290 0.000 2.336 83 N HA 0.014 4.751 4.740 -0.003 0.000 0.189 83 N C 1.385 176.883 175.510 -0.019 0.000 1.113 83 N CA 0.114 53.090 53.050 -0.124 0.000 0.858 83 N CB 1.252 39.691 38.487 -0.080 0.000 0.970 83 N HN 0.124 nan 8.380 nan 0.000 0.471 84 V N -0.017 119.898 119.914 0.003 0.000 3.151 84 V HA 0.253 4.371 4.120 -0.003 0.000 0.241 84 V C 0.796 176.968 176.094 0.129 0.000 1.173 84 V CA 0.452 62.794 62.300 0.070 0.000 1.154 84 V CB 0.564 32.432 31.823 0.074 0.000 0.898 84 V HN 0.008 nan 8.190 nan 0.000 0.473 85 L N 1.965 123.302 121.223 0.191 0.000 2.334 85 L HA 0.499 4.837 4.340 -0.003 0.000 0.272 85 L C -2.358 174.804 176.870 0.487 0.000 1.020 85 L CA -1.870 53.142 54.840 0.287 0.000 0.812 85 L CB 1.763 43.989 42.059 0.279 0.000 1.264 85 L HN 0.048 nan 8.230 nan 0.000 0.439 86 P HA 0.044 nan 4.420 nan 0.000 0.274 86 P C 0.097 177.460 177.300 0.104 0.000 1.246 86 P CA -0.326 62.942 63.100 0.281 0.000 0.795 86 P CB 0.973 32.768 31.700 0.159 0.000 1.006 87 E N 0.350 120.361 120.200 -0.315 0.000 2.097 87 E HA -0.163 4.185 4.350 -0.003 0.000 0.196 87 E C -0.317 175.951 176.600 -0.553 0.000 1.000 87 E CA 1.233 57.033 56.400 -1.001 0.000 0.804 87 E CB -0.018 29.178 29.700 -0.840 0.000 0.740 87 E HN 0.417 nan 8.360 nan 0.000 0.454 88 W N 0.279 121.453 121.300 -0.211 0.000 2.529 88 W HA 0.395 5.053 4.660 -0.003 0.000 0.321 88 W C -0.418 176.067 176.519 -0.057 0.000 1.047 88 W CA -0.856 56.416 57.345 -0.122 0.000 1.216 88 W CB 1.467 30.823 29.460 -0.173 0.000 1.357 88 W HN -0.171 nan 8.180 nan 0.000 0.489 89 V N 0.276 120.307 119.914 0.195 0.000 3.105 89 V HA 0.699 4.817 4.120 -0.003 0.000 0.311 89 V C -0.820 175.323 176.094 0.082 0.000 1.287 89 V CA -1.776 60.588 62.300 0.107 0.000 1.066 89 V CB 2.186 34.039 31.823 0.051 0.000 1.105 89 V HN 0.518 nan 8.190 nan 0.000 0.462 90 R N 0.000 120.506 120.500 0.010 0.000 2.686 90 R HA 0.803 5.141 4.340 -0.003 0.000 0.283 90 R C -1.311 174.899 176.300 -0.149 0.000 0.978 90 R CA -0.532 55.553 56.100 -0.025 0.000 0.897 90 R CB 2.345 32.630 30.300 -0.024 0.000 1.192 90 R HN 0.993 nan 8.270 nan 0.000 0.457 91 V N -0.678 119.119 119.914 -0.195 0.000 2.667 91 V HA 1.019 5.137 4.120 -0.003 0.000 0.308 91 V C 0.069 175.970 176.094 -0.322 0.000 1.048 91 V CA -0.390 61.668 62.300 -0.403 0.000 0.928 91 V CB 1.615 33.155 31.823 -0.473 0.000 1.004 91 V HN 0.915 nan 8.190 nan 0.000 0.444 92 G N 2.200 110.458 108.800 -0.903 0.000 2.619 92 G HA2 0.647 4.605 3.960 -0.003 0.000 0.305 92 G HA3 0.647 4.605 3.960 -0.003 0.000 0.305 92 G C -1.970 172.286 174.900 -1.073 0.000 1.330 92 G CA -1.002 43.619 45.100 -0.799 0.000 0.789 92 G HN 0.854 nan 8.290 nan 0.000 0.487 93 L N 0.491 121.294 121.223 -0.700 0.000 2.386 93 L HA 0.768 5.106 4.340 -0.003 0.000 0.271 93 L C -0.012 176.801 176.870 -0.094 0.000 0.993 93 L CA -0.799 53.736 54.840 -0.508 0.000 0.819 93 L CB 2.250 43.816 42.059 -0.821 0.000 1.294 93 L HN 0.585 nan 8.230 nan 0.000 0.414 94 S N 1.544 117.241 115.700 -0.005 0.000 2.599 94 S HA 0.974 5.442 4.470 -0.003 0.000 0.287 94 S C -1.282 173.267 174.600 -0.085 0.000 1.105 94 S CA -0.148 58.034 58.200 -0.031 0.000 0.899 94 S CB 2.052 65.187 63.200 -0.109 0.000 1.100 94 S HN 0.807 nan 8.310 nan 0.000 0.482 95 A N 1.473 124.245 122.820 -0.081 0.000 2.608 95 A HA 0.867 5.185 4.320 -0.003 0.000 0.292 95 A C -0.777 176.781 177.584 -0.044 0.000 1.066 95 A CA -0.236 51.769 52.037 -0.053 0.000 0.676 95 A CB 1.100 20.073 19.000 -0.046 0.000 1.277 95 A HN 1.787 nan 8.150 nan 0.000 0.413 96 S N -0.667 115.022 115.700 -0.018 0.000 2.615 96 S HA 0.919 5.387 4.470 -0.003 0.000 0.269 96 S C -0.573 174.028 174.600 0.002 0.000 1.161 96 S CA 0.116 58.306 58.200 -0.017 0.000 0.817 96 S CB 1.422 64.607 63.200 -0.024 0.000 1.131 96 S HN 2.271 nan 8.310 nan 0.000 0.467 97 T N -1.851 112.697 114.554 -0.010 0.000 2.896 97 T HA 0.894 5.242 4.350 -0.003 0.000 0.297 97 T C 0.383 175.059 174.700 -0.041 0.000 1.108 97 T CA -0.245 61.850 62.100 -0.009 0.000 1.004 97 T CB 1.263 70.130 68.868 -0.001 0.000 1.159 97 T HN 1.318 nan 8.240 nan 0.000 0.499 98 G N 0.039 108.793 108.800 -0.076 0.000 3.259 98 G HA2 0.453 4.411 3.960 -0.003 0.000 0.193 98 G HA3 0.453 4.411 3.960 -0.003 0.000 0.193 98 G C 0.502 175.292 174.900 -0.182 0.000 1.457 98 G CA -0.103 44.922 45.100 -0.125 0.000 0.771 98 G HN 0.749 nan 8.290 nan 0.000 0.765 99 L N -0.617 120.411 121.223 -0.326 0.000 2.109 99 L HA 0.365 4.703 4.340 -0.003 0.000 0.207 99 L C 0.266 176.841 176.870 -0.492 0.000 1.086 99 L CA 0.763 55.321 54.840 -0.471 0.000 0.760 99 L CB -0.512 41.108 42.059 -0.732 0.000 0.910 99 L HN 0.276 nan 8.230 nan 0.000 0.437 100 Y N 0.884 121.102 120.300 -0.137 0.000 2.453 100 Y HA 0.550 5.098 4.550 -0.003 0.000 0.326 100 Y C 0.416 176.275 175.900 -0.068 0.000 1.186 100 Y CA -1.414 56.626 58.100 -0.100 0.000 1.200 100 Y CB 0.799 39.170 38.460 -0.149 0.000 1.247 100 Y HN 0.006 nan 8.280 nan 0.000 0.482 101 K N 0.552 121.038 120.400 0.143 0.000 2.399 101 K HA 0.756 5.074 4.320 -0.003 0.000 0.260 101 K C -1.483 175.170 176.600 0.088 0.000 1.049 101 K CA -0.917 55.419 56.287 0.081 0.000 0.890 101 K CB 3.025 35.555 32.500 0.050 0.000 1.430 101 K HN 0.839 nan 8.250 nan 0.000 0.459 102 E N -0.777 119.468 120.200 0.075 0.000 2.389 102 E HA 0.155 4.503 4.350 -0.003 0.000 0.281 102 E C -1.370 175.277 176.600 0.078 0.000 1.111 102 E CA -0.902 55.549 56.400 0.084 0.000 0.869 102 E CB 0.856 30.621 29.700 0.108 0.000 1.259 102 E HN 0.669 nan 8.360 nan 0.000 0.434 103 T N -0.221 114.385 114.554 0.087 0.000 2.897 103 T HA 0.404 4.752 4.350 -0.003 0.000 0.294 103 T C -0.144 174.622 174.700 0.108 0.000 1.004 103 T CA -0.618 61.531 62.100 0.082 0.000 1.106 103 T CB 0.266 69.184 68.868 0.084 0.000 0.949 103 T HN 0.511 nan 8.240 nan 0.000 0.520 104 N N 1.441 120.192 118.700 0.084 0.000 2.818 104 N HA 0.247 4.985 4.740 -0.003 0.000 0.301 104 N C -0.950 174.608 175.510 0.081 0.000 1.821 104 N CA -0.539 52.567 53.050 0.093 0.000 0.930 104 N CB 0.864 39.377 38.487 0.043 0.000 1.263 104 N HN 0.607 nan 8.380 nan 0.000 0.487 105 T N 1.236 115.866 114.554 0.127 0.000 2.794 105 T HA 0.255 4.603 4.350 -0.003 0.000 0.296 105 T C 0.263 175.064 174.700 0.169 0.000 0.949 105 T CA -0.092 62.074 62.100 0.110 0.000 1.101 105 T CB 0.967 69.907 68.868 0.119 0.000 0.905 105 T HN 0.108 nan 8.240 nan 0.000 0.516 106 I N 4.663 125.288 120.570 0.092 0.000 2.330 106 I HA 0.210 4.378 4.170 -0.003 0.000 0.289 106 I C 0.449 176.720 176.117 0.256 0.000 1.001 106 I CA -0.644 60.759 61.300 0.171 0.000 1.193 106 I CB 1.307 39.303 38.000 -0.007 0.000 1.345 106 I HN 0.544 nan 8.210 nan 0.000 0.461 107 L N 4.654 126.085 121.223 0.346 0.000 2.477 107 L HA 0.113 4.451 4.340 -0.003 0.000 0.220 107 L C 0.806 177.964 176.870 0.479 0.000 1.106 107 L CA 0.615 55.675 54.840 0.367 0.000 0.851 107 L CB -0.281 41.918 42.059 0.233 0.000 0.994 107 L HN 0.786 nan 8.230 nan 0.000 0.462 108 S N -2.859 113.173 115.700 0.554 0.000 2.565 108 S HA 0.537 5.005 4.470 -0.003 0.000 0.274 108 S C -2.076 172.962 174.600 0.730 0.000 1.144 108 S CA -0.827 57.691 58.200 0.530 0.000 0.849 108 S CB 1.485 64.879 63.200 0.324 0.000 1.103 108 S HN 0.085 nan 8.310 nan 0.000 0.455 109 W N 2.313 123.906 121.300 0.489 0.000 3.573 109 W HA 0.706 5.363 4.660 -0.004 0.000 0.306 109 W C -1.487 175.267 176.519 0.392 0.000 1.227 109 W CA -0.072 57.594 57.345 0.535 0.000 1.212 109 W CB 1.535 31.421 29.460 0.710 0.000 1.331 109 W HN 1.433 nan 8.180 nan 0.000 0.524 110 S N 4.633 120.495 115.700 0.271 0.000 2.564 110 S HA 0.880 5.348 4.470 -0.003 0.000 0.274 110 S C -1.754 172.607 174.600 -0.398 0.000 1.124 110 S CA -0.636 57.410 58.200 -0.257 0.000 0.869 110 S CB 2.566 65.716 63.200 -0.084 0.000 1.105 110 S HN 0.728 nan 8.310 nan 0.000 0.472 111 F N 0.766 120.035 119.950 -1.134 0.000 2.608 111 F HA 0.699 5.224 4.527 -0.003 0.000 0.309 111 F C -1.288 174.150 175.800 -0.604 0.000 1.103 111 F CA 0.014 57.489 58.000 -0.877 0.000 0.954 111 F CB 2.216 40.456 39.000 -1.266 0.000 1.267 111 F HN 0.763 nan 8.300 nan 0.000 0.444 112 T N 3.505 117.466 114.554 -0.988 0.000 2.921 112 T HA 0.527 4.875 4.350 -0.003 0.000 0.297 112 T C -1.413 172.826 174.700 -0.769 0.000 1.013 112 T CA -0.756 60.999 62.100 -0.575 0.000 0.990 112 T CB 1.559 70.281 68.868 -0.244 0.000 1.023 112 T HN 0.594 nan 8.240 nan 0.000 0.447 113 S N 2.693 118.148 115.700 -0.409 0.000 2.538 113 S HA 0.718 5.186 4.470 -0.003 0.000 0.288 113 S C -1.394 173.188 174.600 -0.030 0.000 1.108 113 S CA -0.793 57.313 58.200 -0.157 0.000 0.971 113 S CB 0.678 63.934 63.200 0.093 0.000 1.041 113 S HN 0.598 nan 8.310 nan 0.000 0.483 114 K N 3.249 123.649 120.400 0.000 0.000 2.468 114 K HA 0.576 4.894 4.320 -0.003 0.000 0.252 114 K C -1.553 175.051 176.600 0.008 0.000 0.932 114 K CA -0.653 55.634 56.287 -0.001 0.000 0.794 114 K CB 2.089 34.574 32.500 -0.025 0.000 1.241 114 K HN 0.515 nan 8.250 nan 0.000 0.428 115 L N 2.618 123.836 121.223 -0.007 0.000 2.376 115 L HA 0.428 4.766 4.340 -0.003 0.000 0.275 115 L C -0.963 175.898 176.870 -0.015 0.000 0.987 115 L CA -0.689 54.133 54.840 -0.030 0.000 0.828 115 L CB 1.911 43.907 42.059 -0.106 0.000 1.249 115 L HN 0.508 nan 8.230 nan 0.000 0.409 116 K N 2.643 123.038 120.400 -0.009 0.000 2.339 116 K HA 0.453 4.771 4.320 -0.003 0.000 0.264 116 K C -0.703 175.899 176.600 0.003 0.000 0.986 116 K CA -0.179 56.109 56.287 0.002 0.000 0.866 116 K CB 1.900 34.397 32.500 -0.005 0.000 1.103 116 K HN 0.515 nan 8.250 nan 0.000 0.441 117 S N 2.694 118.401 115.700 0.012 0.000 2.738 117 S HA 0.244 4.712 4.470 -0.003 0.000 0.284 117 S C -0.234 174.379 174.600 0.021 0.000 1.146 117 S CA -0.754 57.456 58.200 0.017 0.000 0.997 117 S CB 0.562 63.775 63.200 0.022 0.000 1.081 117 S HN 0.726 nan 8.310 nan 0.000 0.553 118 N N 1.539 120.253 118.700 0.024 0.000 2.744 118 N HA 0.262 5.000 4.740 -0.003 0.000 0.290 118 N C -1.131 174.394 175.510 0.025 0.000 1.206 118 N CA 0.129 53.192 53.050 0.022 0.000 1.119 118 N CB 0.148 38.649 38.487 0.023 0.000 1.449 118 N HN 0.298 nan 8.380 nan 0.000 0.514 119 S N -1.162 114.553 115.700 0.026 0.000 2.615 119 S HA 0.295 4.763 4.470 -0.003 0.000 0.268 119 S C -0.831 173.793 174.600 0.039 0.000 1.146 119 S CA -1.147 57.072 58.200 0.032 0.000 0.818 119 S CB 0.968 64.189 63.200 0.036 0.000 1.111 119 S HN 0.380 nan 8.310 nan 0.000 0.465 120 T N 1.105 115.687 114.554 0.046 0.000 2.752 120 T HA 0.385 4.733 4.350 -0.003 0.000 0.295 120 T C 0.449 175.229 174.700 0.134 0.000 0.923 120 T CA 0.112 62.251 62.100 0.065 0.000 1.112 120 T CB 0.022 68.923 68.868 0.056 0.000 0.884 120 T HN 0.847 nan 8.240 nan 0.000 0.525 121 H N 0.939 120.007 119.070 -0.003 0.000 3.141 121 H HA -0.177 4.378 4.556 -0.003 0.000 0.260 121 H C -0.078 175.250 175.328 -0.001 0.000 1.132 121 H CA 1.287 57.333 56.048 -0.005 0.000 1.171 121 H CB -1.312 28.447 29.762 -0.005 0.000 1.274 121 H HN 0.877 nan 8.280 nan 0.000 0.329 122 E N 1.525 121.815 120.200 0.149 0.000 1.802 122 E HA 0.153 4.501 4.350 -0.003 0.000 0.265 122 E C -0.117 176.533 176.600 0.083 0.000 1.168 122 E CA 0.113 56.565 56.400 0.087 0.000 1.033 122 E CB 0.346 30.080 29.700 0.055 0.000 1.095 122 E HN 0.235 nan 8.360 nan 0.000 0.436 123 T N 2.463 117.080 114.554 0.105 0.000 2.829 123 T HA 0.317 4.665 4.350 -0.003 0.000 0.280 123 T C -0.234 174.501 174.700 0.058 0.000 0.999 123 T CA -0.844 61.303 62.100 0.078 0.000 0.983 123 T CB 1.012 69.944 68.868 0.107 0.000 0.968 123 T HN 0.164 nan 8.240 nan 0.000 0.446 124 N N 1.452 120.176 118.700 0.041 0.000 2.399 124 N HA 0.795 5.532 4.740 -0.003 0.000 0.295 124 N C -0.894 174.644 175.510 0.047 0.000 1.048 124 N CA -0.446 52.634 53.050 0.051 0.000 0.886 124 N CB 1.705 40.225 38.487 0.055 0.000 1.185 124 N HN 0.848 nan 8.380 nan 0.000 0.487 125 A N 1.001 123.859 122.820 0.064 0.000 2.587 125 A HA 0.784 5.102 4.320 -0.003 0.000 0.293 125 A C -1.878 175.765 177.584 0.098 0.000 1.087 125 A CA -0.502 51.571 52.037 0.060 0.000 0.692 125 A CB 1.227 20.246 19.000 0.031 0.000 1.291 125 A HN 0.537 nan 8.150 nan 0.000 0.407 126 L N 0.928 122.215 121.223 0.107 0.000 2.455 126 L HA 0.839 5.177 4.340 -0.003 0.000 0.264 126 L C -1.230 175.712 176.870 0.120 0.000 0.968 126 L CA -0.048 54.888 54.840 0.159 0.000 0.827 126 L CB 2.129 44.338 42.059 0.250 0.000 1.317 126 L HN 1.015 nan 8.230 nan 0.000 0.407 127 H N 4.134 123.189 119.070 -0.025 0.000 2.947 127 H HA 0.690 5.244 4.556 -0.003 0.000 0.354 127 H C -1.949 173.281 175.328 -0.164 0.000 1.085 127 H CA -0.612 55.335 56.048 -0.169 0.000 1.253 127 H CB 1.315 30.981 29.762 -0.161 0.000 1.757 127 H HN 0.539 nan 8.280 nan 0.000 0.523 128 F N 3.459 122.784 119.950 -1.041 0.000 2.578 128 F HA 0.629 5.155 4.527 -0.003 0.000 0.311 128 F C -1.599 173.482 175.800 -1.198 0.000 1.094 128 F CA -1.356 55.980 58.000 -1.108 0.000 0.923 128 F CB 1.792 40.042 39.000 -1.249 0.000 1.230 128 F HN 0.589 nan 8.300 nan 0.000 0.450 129 M N 4.435 123.567 119.600 -0.779 0.000 2.224 129 M HA 0.614 5.091 4.480 -0.003 0.000 0.281 129 M C -2.555 173.472 176.300 -0.454 0.000 1.025 129 M CA -0.294 54.699 55.300 -0.513 0.000 0.954 129 M CB 1.523 33.966 32.600 -0.261 0.000 1.639 129 M HN 0.655 nan 8.290 nan 0.000 0.461 130 F N 3.910 123.837 119.950 -0.038 0.000 2.427 130 F HA 0.470 4.995 4.527 -0.003 0.000 0.348 130 F C 0.721 176.399 175.800 -0.202 0.000 1.125 130 F CA -0.600 57.273 58.000 -0.211 0.000 0.989 130 F CB 1.194 39.931 39.000 -0.438 0.000 1.165 130 F HN 0.621 nan 8.300 nan 0.000 0.442 131 N N 1.749 120.442 118.700 -0.012 0.000 2.184 131 N HA 0.030 4.768 4.740 -0.003 0.000 0.206 131 N C -0.524 174.980 175.510 -0.010 0.000 1.151 131 N CA 0.230 53.296 53.050 0.026 0.000 0.878 131 N CB 0.869 39.382 38.487 0.043 0.000 1.014 131 N HN 0.710 nan 8.380 nan 0.000 0.512 132 Q N -0.251 119.467 119.800 -0.137 0.000 2.352 132 Q HA 0.360 4.698 4.340 -0.003 0.000 0.270 132 Q C -1.961 173.901 176.000 -0.230 0.000 1.006 132 Q CA -0.467 55.295 55.803 -0.068 0.000 0.880 132 Q CB 1.149 29.898 28.738 0.019 0.000 1.392 132 Q HN -0.130 nan 8.270 nan 0.000 0.401 133 F N 1.431 121.444 119.950 0.103 0.000 2.469 133 F HA 0.627 5.152 4.527 -0.004 0.000 0.332 133 F C 0.428 176.250 175.800 0.038 0.000 1.103 133 F CA -0.480 57.547 58.000 0.045 0.000 0.979 133 F CB 2.221 41.222 39.000 0.002 0.000 1.137 133 F HN 0.612 nan 8.300 nan 0.000 0.463 134 S N 1.509 117.323 115.700 0.189 0.000 2.722 134 S HA 0.394 4.862 4.470 -0.003 0.000 0.292 134 S C 0.943 175.600 174.600 0.094 0.000 1.135 134 S CA -0.874 57.396 58.200 0.117 0.000 1.003 134 S CB 1.770 65.018 63.200 0.079 0.000 1.067 134 S HN 0.753 nan 8.310 nan 0.000 0.546 135 K N -0.172 120.265 120.400 0.062 0.000 2.097 135 K HA -0.111 4.207 4.320 -0.003 0.000 0.206 135 K C -0.183 176.433 176.600 0.027 0.000 1.049 135 K CA 1.677 57.987 56.287 0.040 0.000 0.933 135 K CB -0.179 32.338 32.500 0.030 0.000 0.717 135 K HN 0.712 nan 8.250 nan 0.000 0.442 136 D N 0.616 121.032 120.400 0.026 0.000 2.460 136 D HA 0.046 4.684 4.640 -0.003 0.000 0.268 136 D C -1.360 174.948 176.300 0.014 0.000 1.153 136 D CA -0.312 53.694 54.000 0.011 0.000 0.929 136 D CB 0.918 41.719 40.800 0.002 0.000 1.015 136 D HN -0.116 nan 8.370 nan 0.000 0.502 137 Q N 2.789 122.600 119.800 0.018 0.000 2.681 137 Q HA 0.171 4.508 4.340 -0.003 0.000 0.222 137 Q C 0.793 176.781 176.000 -0.020 0.000 1.258 137 Q CA -0.056 55.761 55.803 0.022 0.000 1.014 137 Q CB 0.409 29.172 28.738 0.042 0.000 1.384 137 Q HN 0.281 nan 8.270 nan 0.000 0.570 138 K N 0.888 121.259 120.400 -0.049 0.000 2.360 138 K HA -0.145 4.173 4.320 -0.003 0.000 0.201 138 K C 0.192 176.650 176.600 -0.236 0.000 1.046 138 K CA 1.352 57.559 56.287 -0.133 0.000 0.940 138 K CB 0.302 32.714 32.500 -0.148 0.000 0.748 138 K HN 0.582 nan 8.250 nan 0.000 0.465 139 D N -0.154 120.163 120.400 -0.138 0.000 2.342 139 D HA 0.036 4.674 4.640 -0.003 0.000 0.221 139 D C 0.185 176.418 176.300 -0.112 0.000 1.101 139 D CA 0.051 53.931 54.000 -0.199 0.000 0.837 139 D CB 0.044 40.800 40.800 -0.073 0.000 0.938 139 D HN 0.025 nan 8.370 nan 0.000 0.508 140 L N 0.575 121.784 121.223 -0.023 0.000 2.365 140 L HA 0.474 4.812 4.340 -0.003 0.000 0.273 140 L C -0.389 176.518 176.870 0.062 0.000 1.000 140 L CA -1.014 53.844 54.840 0.031 0.000 0.819 140 L CB 2.611 44.674 42.059 0.006 0.000 1.284 140 L HN -0.169 nan 8.230 nan 0.000 0.418 141 I N 4.480 125.093 120.570 0.071 0.000 2.306 141 I HA 0.280 4.448 4.170 -0.003 0.000 0.288 141 I C -0.311 175.818 176.117 0.020 0.000 1.036 141 I CA -0.345 60.988 61.300 0.056 0.000 1.221 141 I CB 1.033 39.038 38.000 0.010 0.000 1.385 141 I HN 0.330 nan 8.210 nan 0.000 0.472 142 L N 7.137 128.363 121.223 0.004 0.000 2.305 142 L HA 0.412 4.750 4.340 -0.003 0.000 0.281 142 L C -0.109 176.748 176.870 -0.022 0.000 1.085 142 L CA -0.341 54.487 54.840 -0.019 0.000 0.813 142 L CB 0.867 42.906 42.059 -0.032 0.000 1.157 142 L HN 0.574 nan 8.230 nan 0.000 0.436 143 Q N 1.341 121.123 119.800 -0.030 0.000 2.413 143 Q HA 0.608 4.946 4.340 -0.003 0.000 0.276 143 Q C 0.400 176.372 176.000 -0.045 0.000 1.099 143 Q CA -0.239 55.543 55.803 -0.035 0.000 0.814 143 Q CB 2.499 31.215 28.738 -0.036 0.000 1.379 143 Q HN 0.812 nan 8.270 nan 0.000 0.436 144 G N 1.847 110.620 108.800 -0.046 0.000 2.574 144 G HA2 -0.313 3.644 3.960 -0.003 0.000 0.286 144 G HA3 -0.313 3.644 3.960 -0.003 0.000 0.286 144 G C -0.119 174.755 174.900 -0.043 0.000 1.212 144 G CA 0.365 45.437 45.100 -0.047 0.000 0.979 144 G HN 0.749 nan 8.290 nan 0.000 0.557 145 D N 1.952 122.325 120.400 -0.045 0.000 2.328 145 D HA 0.434 5.072 4.640 -0.003 0.000 0.226 145 D C 1.363 177.635 176.300 -0.046 0.000 1.066 145 D CA 0.906 54.882 54.000 -0.040 0.000 0.861 145 D CB -0.263 40.516 40.800 -0.036 0.000 0.912 145 D HN 0.871 nan 8.370 nan 0.000 0.521 146 A N 1.077 123.863 122.820 -0.057 0.000 2.488 146 A HA 0.444 4.762 4.320 -0.003 0.000 0.249 146 A C 0.788 178.331 177.584 -0.069 0.000 1.083 146 A CA 0.042 52.035 52.037 -0.074 0.000 0.768 146 A CB 0.070 19.017 19.000 -0.088 0.000 1.017 146 A HN 0.167 nan 8.150 nan 0.000 0.496 147 T N -0.579 113.928 114.554 -0.079 0.000 2.883 147 T HA 0.801 5.149 4.350 -0.003 0.000 0.301 147 T C -0.269 174.380 174.700 -0.086 0.000 1.158 147 T CA -0.049 62.013 62.100 -0.064 0.000 1.007 147 T CB 1.576 70.421 68.868 -0.038 0.000 1.186 147 T HN 1.224 nan 8.240 nan 0.000 0.499 148 T N -2.392 112.128 114.554 -0.057 0.000 2.926 148 T HA 0.796 5.144 4.350 -0.003 0.000 0.289 148 T C 1.108 175.819 174.700 0.019 0.000 1.054 148 T CA -0.059 62.017 62.100 -0.040 0.000 1.015 148 T CB 1.180 70.046 68.868 -0.005 0.000 1.167 148 T HN 2.104 nan 8.240 nan 0.000 0.526 149 G N 0.550 109.391 108.800 0.067 0.000 2.345 149 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.218 149 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.218 149 G C 0.364 175.302 174.900 0.063 0.000 1.058 149 G CA -0.013 45.130 45.100 0.071 0.000 0.632 149 G HN 1.188 nan 8.290 nan 0.000 0.508 150 T N 2.803 117.385 114.554 0.046 0.000 2.800 150 T HA 0.417 4.765 4.350 -0.003 0.000 0.266 150 T C 0.552 175.290 174.700 0.062 0.000 0.939 150 T CA 0.920 63.046 62.100 0.044 0.000 1.199 150 T CB 0.207 69.093 68.868 0.029 0.000 0.899 150 T HN 0.521 nan 8.240 nan 0.000 0.555 151 D N 2.178 122.617 120.400 0.065 0.000 3.076 151 D HA -0.190 4.448 4.640 -0.003 0.000 0.218 151 D C 1.222 177.584 176.300 0.103 0.000 1.156 151 D CA 1.587 55.632 54.000 0.075 0.000 0.921 151 D CB -1.453 39.390 40.800 0.071 0.000 1.113 151 D HN 1.097 nan 8.370 nan 0.000 0.418 152 G N -0.567 108.306 108.800 0.121 0.000 2.136 152 G HA2 -0.314 3.643 3.960 -0.003 0.000 0.242 152 G HA3 -0.314 3.643 3.960 -0.003 0.000 0.242 152 G C 0.165 175.236 174.900 0.285 0.000 0.989 152 G CA 0.431 45.637 45.100 0.175 0.000 0.682 152 G HN 0.444 nan 8.290 nan 0.000 0.522 153 N N -0.773 118.059 118.700 0.221 0.000 2.518 153 N HA 0.705 5.443 4.740 -0.003 0.000 0.284 153 N C -0.622 174.879 175.510 -0.015 0.000 1.230 153 N CA -0.678 52.499 53.050 0.213 0.000 0.941 153 N CB 1.623 40.187 38.487 0.128 0.000 1.219 153 N HN 0.317 nan 8.380 nan 0.000 0.560 154 L N 1.087 122.138 121.223 -0.288 0.000 2.294 154 L HA 0.352 4.690 4.340 -0.003 0.000 0.283 154 L C -0.635 176.090 176.870 -0.242 0.000 1.015 154 L CA -0.296 54.236 54.840 -0.513 0.000 0.831 154 L CB 0.597 41.977 42.059 -1.131 0.000 1.217 154 L HN 0.278 nan 8.230 nan 0.000 0.420 155 E N 6.026 126.136 120.200 -0.150 0.000 2.046 155 E HA 0.166 4.514 4.350 -0.003 0.000 0.279 155 E C 0.860 177.403 176.600 -0.096 0.000 0.989 155 E CA -0.112 56.239 56.400 -0.082 0.000 0.798 155 E CB 1.455 31.131 29.700 -0.040 0.000 1.086 155 E HN 0.774 nan 8.360 nan 0.000 0.399 156 L N 1.549 122.715 121.223 -0.095 0.000 2.056 156 L HA -0.111 4.227 4.340 -0.003 0.000 0.207 156 L C 1.431 178.263 176.870 -0.063 0.000 1.078 156 L CA 1.243 56.025 54.840 -0.097 0.000 0.749 156 L CB -0.291 41.706 42.059 -0.103 0.000 0.901 156 L HN 0.400 nan 8.230 nan 0.000 0.433 157 T N -2.871 111.660 114.554 -0.038 0.000 2.940 157 T HA 0.436 4.784 4.350 -0.003 0.000 0.288 157 T C -0.153 174.536 174.700 -0.018 0.000 1.033 157 T CA -0.974 61.110 62.100 -0.027 0.000 1.033 157 T CB 2.108 70.968 68.868 -0.014 0.000 1.079 157 T HN -0.103 nan 8.240 nan 0.000 0.496 158 R N 0.884 121.373 120.500 -0.018 0.000 2.504 158 R HA 0.354 4.692 4.340 -0.003 0.000 0.291 158 R C -1.134 175.165 176.300 -0.002 0.000 0.974 158 R CA 0.248 56.341 56.100 -0.012 0.000 1.077 158 R CB -0.750 29.542 30.300 -0.014 0.000 0.926 158 R HN 0.587 nan 8.270 nan 0.000 0.407 159 V N 5.059 124.973 119.914 0.001 0.000 2.638 159 V HA 0.341 4.459 4.120 -0.003 0.000 0.306 159 V C -0.211 175.888 176.094 0.007 0.000 1.052 159 V CA -0.546 61.759 62.300 0.009 0.000 0.885 159 V CB 2.011 33.843 31.823 0.015 0.000 0.999 159 V HN 1.042 nan 8.190 nan 0.000 0.424 160 S N 2.809 118.514 115.700 0.009 0.000 2.624 160 S HA 0.172 4.640 4.470 -0.003 0.000 0.263 160 S C 1.577 176.183 174.600 0.010 0.000 1.287 160 S CA 0.137 58.341 58.200 0.007 0.000 0.990 160 S CB 1.155 64.360 63.200 0.007 0.000 0.950 160 S HN 1.092 nan 8.310 nan 0.000 0.561 161 S N 1.800 117.505 115.700 0.008 0.000 2.374 161 S HA -0.299 4.169 4.470 -0.003 0.000 0.227 161 S C 1.497 176.105 174.600 0.013 0.000 1.037 161 S CA 1.600 59.806 58.200 0.010 0.000 1.024 161 S CB -1.406 61.799 63.200 0.008 0.000 0.861 161 S HN 0.958 nan 8.310 nan 0.000 0.456 162 N N 1.953 120.660 118.700 0.012 0.000 2.520 162 N HA 0.186 4.924 4.740 -0.003 0.000 0.185 162 N C 1.250 176.771 175.510 0.017 0.000 1.068 162 N CA 0.967 54.026 53.050 0.014 0.000 0.911 162 N CB -0.917 37.578 38.487 0.012 0.000 0.961 162 N HN 0.801 nan 8.380 nan 0.000 0.446 163 G N -1.175 107.636 108.800 0.018 0.000 2.134 163 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.209 163 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.209 163 G C -0.259 174.656 174.900 0.025 0.000 0.993 163 G CA 0.130 45.244 45.100 0.023 0.000 0.669 163 G HN 0.829 nan 8.290 nan 0.000 0.519 164 S N 0.425 116.138 115.700 0.022 0.000 2.509 164 S HA 0.837 5.304 4.470 -0.003 0.000 0.297 164 S C -2.159 172.455 174.600 0.023 0.000 1.118 164 S CA -1.565 56.649 58.200 0.024 0.000 1.074 164 S CB 3.143 66.355 63.200 0.021 0.000 1.038 164 S HN 0.273 nan 8.310 nan 0.000 0.498 165 P HA 0.171 nan 4.420 nan 0.000 0.271 165 P C -1.027 176.286 177.300 0.021 0.000 1.218 165 P CA -0.229 62.887 63.100 0.028 0.000 0.780 165 P CB 0.506 32.230 31.700 0.040 0.000 0.901 166 Q N 0.895 120.702 119.800 0.012 0.000 2.266 166 Q HA 0.524 4.862 4.340 -0.003 0.000 0.261 166 Q C 0.660 176.658 176.000 -0.003 0.000 0.985 166 Q CA -0.545 55.260 55.803 0.003 0.000 0.873 166 Q CB 1.856 30.591 28.738 -0.004 0.000 1.306 166 Q HN 0.562 nan 8.270 nan 0.000 0.447 167 G N -0.074 108.718 108.800 -0.013 0.000 2.547 167 G HA2 0.313 4.271 3.960 -0.003 0.000 0.291 167 G HA3 0.313 4.271 3.960 -0.003 0.000 0.291 167 G C -0.360 174.517 174.900 -0.039 0.000 1.211 167 G CA -0.453 44.628 45.100 -0.031 0.000 0.950 167 G HN 0.651 nan 8.290 nan 0.000 0.504 168 S N -1.555 114.113 115.700 -0.053 0.000 3.550 168 S HA -0.163 4.305 4.470 -0.003 0.000 0.372 168 S C 0.323 174.899 174.600 -0.039 0.000 0.966 168 S CA 0.965 59.135 58.200 -0.050 0.000 1.229 168 S CB -1.481 61.688 63.200 -0.053 0.000 0.917 168 S HN 1.086 nan 8.310 nan 0.000 0.496 169 S N 0.199 115.878 115.700 -0.034 0.000 2.536 169 S HA 0.823 5.291 4.470 -0.003 0.000 0.298 169 S C -0.357 174.221 174.600 -0.036 0.000 1.083 169 S CA -0.287 57.894 58.200 -0.032 0.000 0.995 169 S CB 1.453 64.639 63.200 -0.024 0.000 1.058 169 S HN 0.833 nan 8.310 nan 0.000 0.488 170 V N 1.010 120.898 119.914 -0.044 0.000 2.888 170 V HA 1.020 5.138 4.120 -0.003 0.000 0.309 170 V C 0.162 176.220 176.094 -0.060 0.000 1.114 170 V CA -0.539 61.727 62.300 -0.056 0.000 0.940 170 V CB 1.227 33.010 31.823 -0.067 0.000 1.021 170 V HN 1.155 nan 8.190 nan 0.000 0.426 171 G N 2.290 111.049 108.800 -0.069 0.000 2.732 171 G HA2 0.775 4.733 3.960 -0.003 0.000 0.296 171 G HA3 0.775 4.733 3.960 -0.003 0.000 0.296 171 G C -1.575 173.279 174.900 -0.076 0.000 1.448 171 G CA -0.954 44.104 45.100 -0.070 0.000 0.911 171 G HN 0.774 nan 8.290 nan 0.000 0.528 172 R N -0.701 119.761 120.500 -0.062 0.000 2.799 172 R HA 0.843 5.181 4.340 -0.003 0.000 0.270 172 R C -1.044 175.233 176.300 -0.038 0.000 1.010 172 R CA -0.835 55.249 56.100 -0.027 0.000 0.916 172 R CB 2.612 32.935 30.300 0.039 0.000 1.228 172 R HN 0.994 nan 8.270 nan 0.000 0.469 173 A N 1.881 124.673 122.820 -0.047 0.000 2.414 173 A HA 0.632 4.950 4.320 -0.003 0.000 0.286 173 A C -1.626 175.973 177.584 0.026 0.000 1.073 173 A CA -0.561 51.456 52.037 -0.034 0.000 0.727 173 A CB 0.767 19.704 19.000 -0.104 0.000 1.215 173 A HN 0.359 nan 8.150 nan 0.000 0.430 174 L N 1.911 123.186 121.223 0.087 0.000 2.342 174 L HA 0.617 4.955 4.340 -0.003 0.000 0.271 174 L C -0.177 176.805 176.870 0.186 0.000 1.008 174 L CA -0.460 54.450 54.840 0.118 0.000 0.818 174 L CB 1.278 43.354 42.059 0.028 0.000 1.296 174 L HN 0.676 nan 8.230 nan 0.000 0.427 175 F N 0.916 120.890 119.950 0.039 0.000 2.484 175 F HA 0.071 4.597 4.527 -0.003 0.000 0.360 175 F C 1.139 176.909 175.800 -0.049 0.000 1.101 175 F CA 0.027 57.942 58.000 -0.142 0.000 1.251 175 F CB 0.458 39.157 39.000 -0.502 0.000 1.132 175 F HN 0.492 nan 8.300 nan 0.000 0.570 176 Y N 4.544 124.364 120.300 -0.800 0.000 2.081 176 Y HA -0.098 4.450 4.550 -0.004 0.000 0.280 176 Y C 1.345 176.981 175.900 -0.439 0.000 1.163 176 Y CA 1.735 59.493 58.100 -0.571 0.000 1.135 176 Y CB -0.636 37.484 38.460 -0.565 0.000 0.970 176 Y HN 0.596 nan 8.280 nan 0.000 0.498 177 A N 0.952 123.491 122.820 -0.468 0.000 2.401 177 A HA 0.344 4.662 4.320 -0.003 0.000 0.259 177 A C -2.407 175.234 177.584 0.095 0.000 1.103 177 A CA -1.284 50.705 52.037 -0.080 0.000 0.789 177 A CB -0.416 18.658 19.000 0.123 0.000 1.035 177 A HN 0.197 nan 8.150 nan 0.000 0.491 178 P HA 0.319 nan 4.420 nan 0.000 0.272 178 P C -0.874 176.682 177.300 0.428 0.000 1.223 178 P CA -0.142 63.080 63.100 0.203 0.000 0.784 178 P CB 0.845 32.610 31.700 0.108 0.000 0.923 179 V N 2.263 122.409 119.914 0.387 0.000 2.495 179 V HA 0.190 4.308 4.120 -0.003 0.000 0.298 179 V C 0.099 176.251 176.094 0.097 0.000 1.031 179 V CA -0.479 62.004 62.300 0.305 0.000 0.871 179 V CB 1.126 33.076 31.823 0.211 0.000 0.988 179 V HN 0.583 nan 8.190 nan 0.000 0.432 180 H N 3.925 122.741 119.070 -0.423 0.000 3.014 180 H HA 0.224 4.778 4.556 -0.003 0.000 0.266 180 H C 0.931 175.992 175.328 -0.446 0.000 1.455 180 H CA -0.542 54.849 56.048 -1.095 0.000 1.402 180 H CB 0.778 29.667 29.762 -1.456 0.000 1.626 180 H HN 0.663 nan 8.280 nan 0.000 0.520 181 I N 5.722 126.203 120.570 -0.149 0.000 2.493 181 I HA -0.108 4.060 4.170 -0.003 0.000 0.254 181 I C 0.172 176.386 176.117 0.161 0.000 1.160 181 I CA 0.771 62.105 61.300 0.057 0.000 1.445 181 I CB 0.009 38.101 38.000 0.154 0.000 1.086 181 I HN 0.572 nan 8.210 nan 0.000 0.433 182 W N -0.772 120.464 121.300 -0.105 0.000 3.066 182 W HA 0.592 5.250 4.660 -0.004 0.000 0.330 182 W C -1.224 175.176 176.519 -0.199 0.000 1.253 182 W CA -0.790 56.494 57.345 -0.102 0.000 1.187 182 W CB 0.710 30.183 29.460 0.022 0.000 1.434 182 W HN -0.191 nan 8.180 nan 0.000 0.572 183 E N 0.550 120.923 120.200 0.289 0.000 2.363 183 E HA 0.212 4.560 4.350 -0.003 0.000 0.281 183 E C 0.624 177.451 176.600 0.378 0.000 0.953 183 E CA 0.015 56.505 56.400 0.150 0.000 0.778 183 E CB 2.468 32.075 29.700 -0.154 0.000 1.220 183 E HN 0.447 nan 8.360 nan 0.000 0.431 184 S N 1.209 117.155 115.700 0.409 0.000 2.419 184 S HA -0.117 4.351 4.470 -0.003 0.000 0.235 184 S C 1.222 175.912 174.600 0.151 0.000 1.019 184 S CA 1.229 59.601 58.200 0.286 0.000 0.982 184 S CB -0.035 63.324 63.200 0.265 0.000 0.789 184 S HN 0.293 nan 8.310 nan 0.000 0.490 185 S N 1.469 117.240 115.700 0.119 0.000 2.660 185 S HA 0.595 5.063 4.470 -0.003 0.000 0.227 185 S C 0.449 175.079 174.600 0.051 0.000 0.948 185 S CA 0.006 58.250 58.200 0.073 0.000 0.948 185 S CB 0.018 63.257 63.200 0.065 0.000 0.779 185 S HN 0.721 nan 8.310 nan 0.000 0.487 186 A N 0.876 123.730 122.820 0.057 0.000 2.289 186 A HA 0.554 4.872 4.320 -0.003 0.000 0.298 186 A C 1.179 178.778 177.584 0.026 0.000 1.208 186 A CA -0.508 51.548 52.037 0.032 0.000 0.845 186 A CB 0.452 19.468 19.000 0.028 0.000 1.125 186 A HN 0.162 nan 8.150 nan 0.000 0.517 187 V N 2.768 122.689 119.914 0.011 0.000 2.323 187 V HA -0.060 4.058 4.120 -0.003 0.000 0.244 187 V C 0.635 176.723 176.094 -0.010 0.000 1.041 187 V CA 1.604 63.904 62.300 -0.000 0.000 1.025 187 V CB -0.448 31.371 31.823 -0.006 0.000 0.656 187 V HN 0.622 nan 8.190 nan 0.000 0.451 188 V N -1.021 118.887 119.914 -0.011 0.000 2.808 188 V HA 0.863 4.981 4.120 -0.003 0.000 0.308 188 V C -0.614 175.478 176.094 -0.004 0.000 1.099 188 V CA -0.315 61.971 62.300 -0.022 0.000 0.920 188 V CB 1.586 33.384 31.823 -0.042 0.000 1.014 188 V HN 0.264 nan 8.190 nan 0.000 0.425 189 A N 2.907 125.734 122.820 0.012 0.000 2.422 189 A HA 1.014 5.332 4.320 -0.003 0.000 0.302 189 A C -0.412 177.211 177.584 0.065 0.000 1.041 189 A CA -0.115 51.961 52.037 0.065 0.000 0.708 189 A CB 1.992 21.078 19.000 0.143 0.000 1.257 189 A HN 1.565 nan 8.150 nan 0.000 0.414 190 S N 0.629 116.378 115.700 0.081 0.000 2.547 190 S HA 0.886 5.354 4.470 -0.003 0.000 0.270 190 S C -0.840 173.824 174.600 0.107 0.000 1.150 190 S CA -0.621 57.598 58.200 0.032 0.000 0.850 190 S CB 1.153 64.297 63.200 -0.093 0.000 1.118 190 S HN 1.898 nan 8.310 nan 0.000 0.461 191 F N -0.739 119.224 119.950 0.021 0.000 2.643 191 F HA 0.920 5.446 4.527 -0.003 0.000 0.314 191 F C -0.896 174.790 175.800 -0.190 0.000 1.096 191 F CA -0.786 57.116 58.000 -0.163 0.000 0.953 191 F CB 1.499 40.465 39.000 -0.056 0.000 1.345 191 F HN 0.935 nan 8.300 nan 0.000 0.468 192 E N 1.462 121.601 120.200 -0.102 0.000 2.335 192 E HA 0.724 5.072 4.350 -0.003 0.000 0.280 192 E C -2.123 174.377 176.600 -0.167 0.000 0.918 192 E CA -1.024 55.273 56.400 -0.172 0.000 0.765 192 E CB 2.226 31.805 29.700 -0.202 0.000 1.218 192 E HN 1.225 nan 8.360 nan 0.000 0.425 193 A N 2.548 125.281 122.820 -0.146 0.000 2.475 193 A HA 0.827 5.145 4.320 -0.003 0.000 0.301 193 A C -1.040 176.520 177.584 -0.041 0.000 1.059 193 A CA -0.510 51.510 52.037 -0.030 0.000 0.710 193 A CB 2.294 21.160 19.000 -0.224 0.000 1.288 193 A HN 0.474 nan 8.150 nan 0.000 0.408 194 T N 1.418 116.110 114.554 0.229 0.000 2.956 194 T HA 0.713 5.061 4.350 -0.003 0.000 0.312 194 T C -1.203 173.807 174.700 0.517 0.000 1.151 194 T CA -0.217 62.050 62.100 0.279 0.000 1.024 194 T CB 1.006 70.048 68.868 0.289 0.000 1.140 194 T HN 1.306 nan 8.240 nan 0.000 0.473 195 F N -0.763 119.354 119.950 0.279 0.000 2.665 195 F HA 0.744 5.270 4.527 -0.003 0.000 0.308 195 F C -0.522 175.448 175.800 0.283 0.000 1.112 195 F CA -1.104 57.090 58.000 0.323 0.000 0.972 195 F CB 0.941 40.093 39.000 0.253 0.000 1.295 195 F HN 0.555 nan 8.300 nan 0.000 0.440 196 T N 0.920 115.717 114.554 0.405 0.000 2.855 196 T HA 0.826 5.174 4.350 -0.003 0.000 0.281 196 T C -0.905 173.999 174.700 0.339 0.000 1.007 196 T CA -0.525 61.675 62.100 0.168 0.000 1.009 196 T CB 1.586 70.497 68.868 0.071 0.000 0.983 196 T HN 0.904 nan 8.240 nan 0.000 0.455 197 F N 1.043 121.115 119.950 0.205 0.000 2.640 197 F HA 0.893 5.418 4.527 -0.004 0.000 0.324 197 F C -1.614 174.307 175.800 0.202 0.000 1.077 197 F CA -2.092 56.048 58.000 0.234 0.000 0.965 197 F CB 1.364 40.539 39.000 0.291 0.000 1.351 197 F HN 0.599 nan 8.300 nan 0.000 0.487 198 L N 2.771 124.206 121.223 0.352 0.000 2.504 198 L HA 0.581 4.919 4.340 -0.003 0.000 0.265 198 L C -1.734 175.334 176.870 0.330 0.000 0.975 198 L CA -0.841 54.155 54.840 0.259 0.000 0.864 198 L CB 1.198 43.353 42.059 0.161 0.000 1.212 198 L HN 0.690 nan 8.230 nan 0.000 0.416 199 I N 4.867 125.677 120.570 0.401 0.000 2.328 199 I HA 0.404 4.572 4.170 -0.003 0.000 0.287 199 I C -0.098 176.141 176.117 0.203 0.000 1.012 199 I CA -0.404 61.087 61.300 0.317 0.000 1.195 199 I CB 1.137 39.373 38.000 0.394 0.000 1.350 199 I HN 0.544 nan 8.210 nan 0.000 0.464 200 K N 4.365 124.852 120.400 0.144 0.000 2.324 200 K HA 0.634 4.951 4.320 -0.003 0.000 0.253 200 K C -1.055 175.591 176.600 0.077 0.000 0.932 200 K CA -0.432 55.911 56.287 0.094 0.000 0.799 200 K CB 1.989 34.537 32.500 0.080 0.000 1.154 200 K HN 0.515 nan 8.250 nan 0.000 0.425 201 S N 3.663 119.395 115.700 0.054 0.000 2.572 201 S HA 0.423 4.891 4.470 -0.003 0.000 0.274 201 S C -2.321 172.293 174.600 0.023 0.000 1.150 201 S CA -1.386 56.841 58.200 0.045 0.000 0.944 201 S CB 1.402 64.633 63.200 0.053 0.000 1.071 201 S HN 0.477 nan 8.310 nan 0.000 0.479 202 P HA 0.068 nan 4.420 nan 0.000 0.218 202 P C -0.219 177.079 177.300 -0.003 0.000 1.152 202 P CA 0.660 63.767 63.100 0.012 0.000 0.826 202 P CB -0.192 31.521 31.700 0.021 0.000 0.790 203 D N -0.619 119.784 120.400 0.005 0.000 2.344 203 D HA 0.006 4.644 4.640 -0.003 0.000 0.244 203 D C 1.205 177.449 176.300 -0.094 0.000 1.134 203 D CA -0.113 53.873 54.000 -0.023 0.000 0.930 203 D CB 0.358 41.177 40.800 0.031 0.000 1.175 203 D HN -0.018 nan 8.370 nan 0.000 0.437 204 S N 1.169 116.760 115.700 -0.182 0.000 2.404 204 S HA -0.286 4.182 4.470 -0.003 0.000 0.230 204 S C 0.408 174.726 174.600 -0.470 0.000 1.046 204 S CA 1.220 59.195 58.200 -0.376 0.000 1.135 204 S CB -1.225 61.679 63.200 -0.493 0.000 1.056 204 S HN 0.762 nan 8.310 nan 0.000 0.426 205 H N 2.504 121.474 119.070 -0.167 0.000 2.638 205 H HA 0.606 5.159 4.556 -0.004 0.000 0.317 205 H C -2.819 172.509 175.328 -0.001 0.000 1.006 205 H CA -2.084 53.925 56.048 -0.066 0.000 1.222 205 H CB 1.233 30.981 29.762 -0.023 0.000 1.419 205 H HN 0.291 nan 8.280 nan 0.000 0.489 206 P HA 0.335 nan 4.420 nan 0.000 0.272 206 P C -0.915 176.525 177.300 0.233 0.000 1.230 206 P CA -0.253 62.935 63.100 0.148 0.000 0.788 206 P CB 0.980 32.744 31.700 0.107 0.000 0.949 207 A N 0.837 123.765 122.820 0.180 0.000 2.605 207 A HA 0.374 4.692 4.320 -0.003 0.000 0.294 207 A C -0.300 177.347 177.584 0.104 0.000 1.062 207 A CA -0.404 51.730 52.037 0.161 0.000 0.682 207 A CB 0.781 19.798 19.000 0.029 0.000 1.278 207 A HN 0.464 nan 8.150 nan 0.000 0.410 208 D N -0.073 120.381 120.400 0.091 0.000 2.454 208 D HA 0.405 5.043 4.640 -0.003 0.000 0.219 208 D C 0.760 177.143 176.300 0.138 0.000 1.081 208 D CA 1.563 55.638 54.000 0.125 0.000 0.867 208 D CB 1.336 42.184 40.800 0.081 0.000 1.054 208 D HN 1.334 nan 8.370 nan 0.000 0.500 209 G N 0.547 109.413 108.800 0.109 0.000 2.359 209 G HA2 0.171 4.129 3.960 -0.003 0.000 0.314 209 G HA3 0.171 4.129 3.960 -0.003 0.000 0.314 209 G C -1.655 173.271 174.900 0.045 0.000 1.364 209 G CA -0.891 44.271 45.100 0.103 0.000 0.978 209 G HN 0.013 nan 8.290 nan 0.000 0.615 210 I N 0.232 120.806 120.570 0.008 0.000 2.740 210 I HA 0.796 4.964 4.170 -0.003 0.000 0.303 210 I C 0.355 176.449 176.117 -0.039 0.000 1.044 210 I CA -0.987 60.286 61.300 -0.045 0.000 1.064 210 I CB 2.213 40.161 38.000 -0.086 0.000 1.249 210 I HN 1.134 nan 8.210 nan 0.000 0.433 211 A N 3.904 126.697 122.820 -0.045 0.000 2.520 211 A HA 0.668 4.986 4.320 -0.003 0.000 0.298 211 A C -1.635 175.969 177.584 0.033 0.000 1.051 211 A CA -0.385 51.672 52.037 0.033 0.000 0.690 211 A CB 1.424 20.452 19.000 0.047 0.000 1.281 211 A HN 0.551 nan 8.150 nan 0.000 0.402 212 F N 3.261 123.202 119.950 -0.015 0.000 2.420 212 F HA 0.795 5.320 4.527 -0.003 0.000 0.342 212 F C -0.810 175.037 175.800 0.079 0.000 1.113 212 F CA -1.289 56.657 58.000 -0.090 0.000 1.059 212 F CB 0.782 39.822 39.000 0.066 0.000 1.128 212 F HN 0.622 nan 8.300 nan 0.000 0.475 213 F N 4.824 124.185 119.950 -0.981 0.000 2.664 213 F HA 0.835 5.360 4.527 -0.003 0.000 0.317 213 F C -1.948 173.390 175.800 -0.769 0.000 1.108 213 F CA -1.647 55.942 58.000 -0.684 0.000 0.957 213 F CB 1.288 40.060 39.000 -0.380 0.000 1.365 213 F HN 0.272 nan 8.300 nan 0.000 0.475 214 I N 2.130 122.540 120.570 -0.266 0.000 2.533 214 I HA 0.637 4.805 4.170 -0.003 0.000 0.290 214 I C -0.765 175.373 176.117 0.036 0.000 1.056 214 I CA -0.522 60.643 61.300 -0.225 0.000 1.057 214 I CB 2.222 40.116 38.000 -0.177 0.000 1.240 214 I HN 0.928 nan 8.210 nan 0.000 0.423 215 S N 3.854 119.586 115.700 0.054 0.000 2.705 215 S HA 0.491 4.959 4.470 -0.003 0.000 0.280 215 S C -1.100 173.535 174.600 0.058 0.000 1.174 215 S CA -1.149 57.102 58.200 0.086 0.000 0.823 215 S CB 1.501 64.781 63.200 0.132 0.000 1.162 215 S HN 0.645 nan 8.310 nan 0.000 0.487 216 N N 0.528 119.257 118.700 0.049 0.000 2.441 216 N HA 0.095 4.833 4.740 -0.003 0.000 0.251 216 N C 1.243 176.768 175.510 0.025 0.000 1.242 216 N CA -0.338 52.739 53.050 0.044 0.000 0.898 216 N CB 0.305 38.811 38.487 0.033 0.000 1.100 216 N HN 0.699 nan 8.380 nan 0.000 0.443 217 I N 0.228 120.809 120.570 0.018 0.000 2.143 217 I HA -0.345 3.823 4.170 -0.003 0.000 0.245 217 I C 1.331 177.422 176.117 -0.044 0.000 1.068 217 I CA 1.865 63.154 61.300 -0.017 0.000 1.326 217 I CB -0.411 37.566 38.000 -0.038 0.000 1.028 217 I HN 0.638 nan 8.210 nan 0.000 0.412 218 D N 0.187 120.563 120.400 -0.041 0.000 2.352 218 D HA -0.003 4.635 4.640 -0.003 0.000 0.236 218 D C 0.762 177.036 176.300 -0.042 0.000 1.148 218 D CA -0.013 53.958 54.000 -0.050 0.000 0.844 218 D CB -0.250 40.521 40.800 -0.049 0.000 0.933 218 D HN 0.092 nan 8.370 nan 0.000 0.507 219 S N 0.306 115.987 115.700 -0.032 0.000 2.573 219 S HA 0.357 4.825 4.470 -0.003 0.000 0.277 219 S C 0.096 174.662 174.600 -0.057 0.000 1.346 219 S CA -0.232 57.941 58.200 -0.045 0.000 1.034 219 S CB 0.364 63.545 63.200 -0.032 0.000 0.879 219 S HN 0.451 nan 8.310 nan 0.000 0.528 220 S N 3.233 118.882 115.700 -0.086 0.000 2.570 220 S HA 0.501 4.969 4.470 -0.003 0.000 0.270 220 S C -0.645 173.879 174.600 -0.125 0.000 1.149 220 S CA -1.050 57.098 58.200 -0.088 0.000 0.837 220 S CB 0.342 63.502 63.200 -0.066 0.000 1.124 220 S HN 0.716 nan 8.310 nan 0.000 0.465 221 I N 2.172 122.668 120.570 -0.124 0.000 2.742 221 I HA 0.138 4.306 4.170 -0.003 0.000 0.287 221 I C -2.125 173.923 176.117 -0.114 0.000 1.186 221 I CA -1.009 60.206 61.300 -0.142 0.000 1.417 221 I CB -0.319 37.611 38.000 -0.115 0.000 1.377 221 I HN 0.440 nan 8.210 nan 0.000 0.556 222 P HA 0.086 nan 4.420 nan 0.000 0.271 222 P C -0.554 176.708 177.300 -0.064 0.000 1.218 222 P CA -0.186 62.863 63.100 -0.084 0.000 0.780 222 P CB 0.579 32.228 31.700 -0.084 0.000 0.901 223 S N 1.364 117.037 115.700 -0.046 0.000 2.533 223 S HA 0.372 4.840 4.470 -0.003 0.000 0.282 223 S C 1.360 175.941 174.600 -0.032 0.000 1.304 223 S CA 0.865 59.042 58.200 -0.038 0.000 1.063 223 S CB -0.240 62.942 63.200 -0.031 0.000 0.881 223 S HN 0.896 nan 8.310 nan 0.000 0.493 224 G N 2.196 110.976 108.800 -0.033 0.000 2.143 224 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.248 224 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.248 224 G C 0.570 175.455 174.900 -0.025 0.000 0.991 224 G CA 0.327 45.410 45.100 -0.028 0.000 0.689 224 G HN 1.012 nan 8.290 nan 0.000 0.522 225 S N 0.015 115.693 115.700 -0.037 0.000 2.754 225 S HA 0.337 4.805 4.470 -0.003 0.000 0.223 225 S C 1.258 175.836 174.600 -0.035 0.000 0.951 225 S CA 0.855 59.034 58.200 -0.036 0.000 0.954 225 S CB -0.238 62.920 63.200 -0.070 0.000 0.780 225 S HN 1.310 nan 8.310 nan 0.000 0.509 226 T N -1.131 113.402 114.554 -0.035 0.000 2.732 226 T HA 0.617 4.965 4.350 -0.003 0.000 0.287 226 T C 1.208 175.893 174.700 -0.024 0.000 0.993 226 T CA -0.147 61.931 62.100 -0.036 0.000 0.966 226 T CB -0.125 68.718 68.868 -0.042 0.000 1.047 226 T HN 1.079 nan 8.240 nan 0.000 0.527 227 G N 1.490 110.272 108.800 -0.030 0.000 2.575 227 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.267 227 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.267 227 G C 0.719 175.631 174.900 0.019 0.000 1.264 227 G CA 0.829 45.914 45.100 -0.025 0.000 0.935 227 G HN 1.254 nan 8.290 nan 0.000 0.568 228 R N 0.038 120.565 120.500 0.045 0.000 2.276 228 R HA 0.002 4.340 4.340 -0.003 0.000 0.243 228 R C 2.227 178.584 176.300 0.095 0.000 1.161 228 R CA 2.213 58.369 56.100 0.092 0.000 1.007 228 R CB -0.519 29.845 30.300 0.106 0.000 0.867 228 R HN 0.483 nan 8.270 nan 0.000 0.472 229 L N 1.008 122.277 121.223 0.078 0.000 2.599 229 L HA 0.158 4.496 4.340 -0.003 0.000 0.230 229 L C 0.673 177.604 176.870 0.102 0.000 1.141 229 L CA 0.058 54.973 54.840 0.125 0.000 0.877 229 L CB -0.265 41.853 42.059 0.098 0.000 1.009 229 L HN 0.211 nan 8.230 nan 0.000 0.447 230 L N 0.424 121.675 121.223 0.047 0.000 4.111 230 L HA -0.325 4.013 4.340 -0.003 0.000 0.428 230 L C 1.265 178.069 176.870 -0.110 0.000 1.149 230 L CA 0.429 55.263 54.840 -0.009 0.000 0.981 230 L CB -2.503 39.572 42.059 0.026 0.000 1.914 230 L HN 0.562 nan 8.230 nan 0.000 1.016 231 G N -1.179 107.548 108.800 -0.121 0.000 2.166 231 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.260 231 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.260 231 G C 0.666 175.356 174.900 -0.351 0.000 0.986 231 G CA 0.676 45.659 45.100 -0.194 0.000 0.683 231 G HN 0.458 nan 8.290 nan 0.000 0.527 232 L N -2.291 118.673 121.223 -0.432 0.000 2.526 232 L HA 0.468 4.806 4.340 -0.003 0.000 0.210 232 L C 0.781 177.108 176.870 -0.905 0.000 1.048 232 L CA 0.090 54.440 54.840 -0.817 0.000 0.852 232 L CB 0.162 41.556 42.059 -1.109 0.000 1.128 232 L HN 0.125 nan 8.230 nan 0.000 0.482 233 F N 0.311 120.187 119.950 -0.123 0.000 2.492 233 F HA 0.378 4.903 4.527 -0.004 0.000 0.327 233 F C -1.489 174.270 175.800 -0.069 0.000 1.079 233 F CA -2.228 55.721 58.000 -0.085 0.000 0.967 233 F CB 0.385 39.349 39.000 -0.060 0.000 1.169 233 F HN -0.273 nan 8.300 nan 0.000 0.472 234 P HA -0.022 nan 4.420 nan 0.000 0.221 234 P C -0.615 176.719 177.300 0.057 0.000 1.155 234 P CA 1.136 64.266 63.100 0.051 0.000 0.812 234 P CB 0.265 31.986 31.700 0.034 0.000 0.801 235 D N -1.942 118.506 120.400 0.081 0.000 2.652 235 D HA 0.465 5.103 4.640 -0.003 0.000 0.285 235 D C -0.355 175.958 176.300 0.021 0.000 1.173 235 D CA -1.027 52.996 54.000 0.039 0.000 0.981 235 D CB 0.115 40.925 40.800 0.018 0.000 1.440 235 D HN -0.130 nan 8.370 nan 0.000 0.485 236 A N -0.235 122.578 122.820 -0.012 0.000 2.462 236 A HA 0.245 4.563 4.320 -0.003 0.000 0.261 236 A C 0.023 177.559 177.584 -0.081 0.000 1.323 236 A CA -0.452 51.553 52.037 -0.052 0.000 0.913 236 A CB -1.403 17.579 19.000 -0.029 0.000 1.028 236 A HN 0.478 nan 8.150 nan 0.000 0.511 237 N N 0.000 118.656 118.700 -0.074 0.000 1.763 237 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 237 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 237 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667