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 1val_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 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 D N 0.914 121.321 120.400 0.013 0.000 2.342 2 D HA 0.637 5.283 4.640 0.010 0.000 0.243 2 D C -0.618 175.704 176.300 0.037 0.000 1.019 2 D CA 0.175 54.179 54.000 0.006 0.000 0.864 2 D CB 1.884 42.658 40.800 -0.042 0.000 1.315 2 D HN 0.444 nan 8.370 nan 0.000 0.468 3 T N 1.945 116.528 114.554 0.049 0.000 2.743 3 T HA 0.455 4.811 4.350 0.010 0.000 0.293 3 T C 0.210 174.957 174.700 0.077 0.000 0.945 3 T CA -0.514 61.633 62.100 0.079 0.000 1.030 3 T CB 0.585 69.506 68.868 0.088 0.000 0.912 3 T HN 0.146 nan 8.240 nan 0.000 0.483 4 I N 3.674 124.312 120.570 0.113 0.000 2.533 4 I HA 0.458 4.634 4.170 0.010 0.000 0.290 4 I C -0.562 175.660 176.117 0.174 0.000 1.056 4 I CA -0.927 60.432 61.300 0.099 0.000 1.057 4 I CB 2.018 39.972 38.000 -0.075 0.000 1.240 4 I HN 0.353 nan 8.210 nan 0.000 0.423 5 V N 4.887 124.883 119.914 0.137 0.000 2.588 5 V HA 0.930 5.056 4.120 0.010 0.000 0.304 5 V C -0.095 176.090 176.094 0.151 0.000 1.042 5 V CA -0.435 61.954 62.300 0.148 0.000 0.877 5 V CB 1.811 33.700 31.823 0.109 0.000 0.996 5 V HN 0.941 nan 8.190 nan 0.000 0.425 6 A N 3.831 126.771 122.820 0.200 0.000 2.612 6 A HA 0.866 5.192 4.320 0.010 0.000 0.293 6 A C -1.646 176.086 177.584 0.247 0.000 1.075 6 A CA -0.542 51.626 52.037 0.220 0.000 0.680 6 A CB 2.005 21.116 19.000 0.185 0.000 1.279 6 A HN 0.639 nan 8.150 nan 0.000 0.411 7 V N 2.046 122.142 119.914 0.304 0.000 2.357 7 V HA 0.449 4.575 4.120 0.010 0.000 0.284 7 V C -0.181 176.028 176.094 0.191 0.000 1.018 7 V CA -0.296 62.150 62.300 0.242 0.000 0.841 7 V CB 1.217 33.204 31.823 0.273 0.000 0.991 7 V HN 0.950 nan 8.190 nan 0.000 0.437 8 E N 5.325 125.601 120.200 0.126 0.000 2.156 8 E HA 0.556 4.912 4.350 0.010 0.000 0.279 8 E C -1.214 175.381 176.600 -0.009 0.000 0.965 8 E CA -0.900 55.548 56.400 0.080 0.000 0.789 8 E CB 1.644 31.408 29.700 0.107 0.000 1.098 8 E HN 0.366 nan 8.360 nan 0.000 0.397 9 L N 3.664 124.841 121.223 -0.077 0.000 2.512 9 L HA 0.190 4.537 4.340 0.010 0.000 0.247 9 L C -0.227 176.661 176.870 0.031 0.000 1.204 9 L CA -0.159 54.538 54.840 -0.239 0.000 1.153 9 L CB 0.006 41.763 42.059 -0.504 0.000 1.415 9 L HN 0.650 nan 8.230 nan 0.000 0.406 10 D N 0.248 120.642 120.400 -0.010 0.000 2.371 10 D HA 0.055 4.701 4.640 0.010 0.000 0.256 10 D C 1.200 177.514 176.300 0.023 0.000 1.193 10 D CA 0.274 54.225 54.000 -0.081 0.000 0.881 10 D CB 1.354 41.908 40.800 -0.410 0.000 1.143 10 D HN 0.546 nan 8.370 nan 0.000 0.473 11 T N 1.481 116.098 114.554 0.105 0.000 3.039 11 T HA -0.015 4.341 4.350 0.010 0.000 0.250 11 T C 0.768 175.522 174.700 0.090 0.000 1.052 11 T CA 0.134 62.286 62.100 0.087 0.000 1.125 11 T CB -0.092 68.838 68.868 0.104 0.000 0.908 11 T HN 0.344 nan 8.240 nan 0.000 0.473 12 Y N 4.711 125.006 120.300 -0.008 0.000 2.342 12 Y HA 0.448 5.004 4.550 0.010 0.000 0.338 12 Y C -2.710 173.208 175.900 0.030 0.000 0.965 12 Y CA -3.440 54.663 58.100 0.005 0.000 1.159 12 Y CB 1.683 40.177 38.460 0.056 0.000 1.157 12 Y HN 0.000 nan 8.280 nan 0.000 0.486 13 P HA 0.124 nan 4.420 nan 0.000 0.277 13 P C -1.220 175.851 177.300 -0.381 0.000 1.354 13 P CA 0.017 62.937 63.100 -0.300 0.000 0.891 13 P CB 0.162 31.691 31.700 -0.285 0.000 1.058 14 N N 1.983 120.599 118.700 -0.140 0.000 3.034 14 N HA 0.072 4.818 4.740 0.010 0.000 0.265 14 N C 1.219 176.688 175.510 -0.070 0.000 1.166 14 N CA -0.132 52.881 53.050 -0.063 0.000 1.081 14 N CB 0.055 38.572 38.487 0.049 0.000 1.378 14 N HN 0.244 nan 8.380 nan 0.000 0.520 15 T N 0.184 114.671 114.554 -0.111 0.000 2.751 15 T HA -0.261 4.095 4.350 0.010 0.000 0.268 15 T C 1.574 176.235 174.700 -0.066 0.000 1.045 15 T CA 1.632 63.670 62.100 -0.103 0.000 1.142 15 T CB -0.186 68.621 68.868 -0.101 0.000 0.851 15 T HN 0.643 nan 8.240 nan 0.000 0.474 16 D N 1.954 122.331 120.400 -0.038 0.000 2.182 16 D HA -0.137 4.509 4.640 0.010 0.000 0.201 16 D C 1.714 177.997 176.300 -0.028 0.000 0.986 16 D CA 0.982 54.967 54.000 -0.024 0.000 0.847 16 D CB -0.458 40.340 40.800 -0.004 0.000 0.942 16 D HN 0.639 nan 8.370 nan 0.000 0.467 17 I N -3.864 116.689 120.570 -0.029 0.000 3.874 17 I HA 0.505 4.681 4.170 0.010 0.000 0.331 17 I C 1.002 177.085 176.117 -0.056 0.000 1.489 17 I CA -0.087 61.192 61.300 -0.035 0.000 1.187 17 I CB 0.207 38.194 38.000 -0.021 0.000 1.150 17 I HN 0.038 nan 8.210 nan 0.000 0.412 18 G N 1.028 109.786 108.800 -0.070 0.000 2.160 18 G HA2 -0.252 3.714 3.960 0.010 0.000 0.244 18 G HA3 -0.252 3.714 3.960 0.010 0.000 0.244 18 G C -0.363 174.454 174.900 -0.138 0.000 1.022 18 G CA 0.139 45.182 45.100 -0.095 0.000 0.741 18 G HN 0.539 nan 8.290 nan 0.000 0.508 19 D N 0.670 120.987 120.400 -0.138 0.000 2.302 19 D HA 0.507 5.153 4.640 0.010 0.000 0.248 19 D C -1.703 174.394 176.300 -0.339 0.000 1.094 19 D CA -1.308 52.568 54.000 -0.206 0.000 0.897 19 D CB 1.064 41.834 40.800 -0.049 0.000 1.200 19 D HN 0.098 nan 8.370 nan 0.000 0.429 20 P HA 0.082 nan 4.420 nan 0.000 0.270 20 P C -0.249 176.638 177.300 -0.688 0.000 1.223 20 P CA -0.146 62.492 63.100 -0.769 0.000 0.785 20 P CB 0.516 31.485 31.700 -1.217 0.000 0.923 21 S N 1.213 116.534 115.700 -0.632 0.000 3.227 21 S HA 0.205 4.681 4.470 0.010 0.000 0.249 21 S C -0.469 174.035 174.600 -0.160 0.000 1.322 21 S CA 0.009 58.025 58.200 -0.306 0.000 1.253 21 S CB -1.512 61.620 63.200 -0.114 0.000 1.076 21 S HN 0.433 nan 8.310 nan 0.000 0.471 22 Y N -3.069 117.230 120.300 -0.002 0.000 2.717 22 Y HA 0.482 5.038 4.550 0.010 0.000 0.345 22 Y C -3.437 172.553 175.900 0.151 0.000 1.187 22 Y CA -2.819 55.292 58.100 0.019 0.000 1.128 22 Y CB -0.210 38.264 38.460 0.023 0.000 1.360 22 Y HN -0.154 nan 8.280 nan 0.000 0.467 23 P HA 0.155 nan 4.420 nan 0.000 0.269 23 P C -0.810 176.779 177.300 0.482 0.000 1.209 23 P CA 0.964 64.177 63.100 0.188 0.000 0.776 23 P CB 0.753 32.418 31.700 -0.060 0.000 0.876 24 H N 0.650 120.007 119.070 0.479 0.000 2.932 24 H HA 0.584 5.146 4.556 0.010 0.000 0.307 24 H C -0.769 174.776 175.328 0.362 0.000 1.391 24 H CA -1.088 55.250 56.048 0.483 0.000 1.130 24 H CB 0.871 30.817 29.762 0.307 0.000 1.836 24 H HN 0.401 nan 8.280 nan 0.000 0.522 25 I N -0.939 119.820 120.570 0.314 0.000 2.603 25 I HA 0.896 5.072 4.170 0.010 0.000 0.300 25 I C -0.355 175.869 176.117 0.178 0.000 1.017 25 I CA -0.853 60.491 61.300 0.073 0.000 1.098 25 I CB 2.296 40.217 38.000 -0.132 0.000 1.279 25 I HN 0.835 nan 8.210 nan 0.000 0.437 26 G N 5.249 114.129 108.800 0.134 0.000 2.677 26 G HA2 0.543 4.510 3.960 0.010 0.000 0.291 26 G HA3 0.543 4.510 3.960 0.010 0.000 0.291 26 G C -1.407 173.542 174.900 0.082 0.000 1.435 26 G CA -0.694 44.477 45.100 0.119 0.000 0.826 26 G HN 0.463 nan 8.290 nan 0.000 0.491 27 I N 1.734 122.322 120.570 0.030 0.000 2.315 27 I HA 0.305 4.481 4.170 0.010 0.000 0.291 27 I C -0.899 175.184 176.117 -0.056 0.000 1.006 27 I CA -0.701 60.606 61.300 0.011 0.000 1.265 27 I CB 1.308 39.289 38.000 -0.032 0.000 1.387 27 I HN 0.275 nan 8.210 nan 0.000 0.475 28 D N 7.319 127.742 120.400 0.038 0.000 2.349 28 D HA 0.390 5.036 4.640 0.010 0.000 0.232 28 D C -0.071 176.271 176.300 0.070 0.000 1.071 28 D CA -0.207 53.815 54.000 0.037 0.000 0.832 28 D CB 2.246 43.166 40.800 0.200 0.000 1.086 28 D HN 0.147 nan 8.370 nan 0.000 0.504 29 I N 2.567 123.122 120.570 -0.024 0.000 2.371 29 I HA 0.128 4.304 4.170 0.010 0.000 0.282 29 I C 0.955 177.094 176.117 0.038 0.000 1.031 29 I CA -0.405 60.920 61.300 0.043 0.000 1.180 29 I CB 0.714 38.736 38.000 0.037 0.000 1.336 29 I HN 0.441 nan 8.210 nan 0.000 0.467 30 K N 1.637 122.122 120.400 0.142 0.000 3.349 30 K HA -0.207 4.119 4.320 0.010 0.000 0.310 30 K C 0.287 176.847 176.600 -0.066 0.000 1.267 30 K CA 1.147 57.524 56.287 0.150 0.000 0.920 30 K CB -0.693 31.856 32.500 0.082 0.000 1.240 30 K HN 0.650 nan 8.250 nan 0.000 0.453 31 S N -1.073 114.375 115.700 -0.421 0.000 2.565 31 S HA 0.352 4.828 4.470 0.010 0.000 0.269 31 S C 0.090 173.935 174.600 -1.257 0.000 1.153 31 S CA -0.353 57.337 58.200 -0.850 0.000 0.835 31 S CB 2.297 65.269 63.200 -0.380 0.000 1.122 31 S HN 0.049 nan 8.310 nan 0.000 0.462 32 V N 3.037 122.242 119.914 -1.183 0.000 3.217 32 V HA 0.291 4.417 4.120 0.010 0.000 0.264 32 V C 0.724 176.659 176.094 -0.265 0.000 1.135 32 V CA 0.976 62.904 62.300 -0.621 0.000 1.142 32 V CB -0.538 31.125 31.823 -0.267 0.000 0.754 32 V HN 0.687 nan 8.190 nan 0.000 0.484 33 R N 1.513 121.849 120.500 -0.273 0.000 2.408 33 R HA 0.305 4.651 4.340 0.010 0.000 0.308 33 R C 0.405 176.612 176.300 -0.154 0.000 1.210 33 R CA -0.065 55.937 56.100 -0.163 0.000 1.115 33 R CB 0.495 30.708 30.300 -0.144 0.000 1.127 33 R HN 0.336 nan 8.270 nan 0.000 0.523 34 S N 2.833 118.467 115.700 -0.110 0.000 2.642 34 S HA -0.068 4.408 4.470 0.010 0.000 0.308 34 S C 1.248 175.757 174.600 -0.151 0.000 1.255 34 S CA 0.020 58.156 58.200 -0.107 0.000 1.057 34 S CB 0.575 63.753 63.200 -0.037 0.000 0.785 34 S HN 0.455 nan 8.310 nan 0.000 0.500 35 K N 1.894 122.142 120.400 -0.253 0.000 2.103 35 K HA 0.060 4.386 4.320 0.010 0.000 0.204 35 K C 0.649 177.136 176.600 -0.187 0.000 1.052 35 K CA 1.078 57.170 56.287 -0.325 0.000 0.945 35 K CB 0.014 31.990 32.500 -0.873 0.000 0.722 35 K HN 0.585 nan 8.250 nan 0.000 0.443 36 K N 0.714 121.022 120.400 -0.154 0.000 2.550 36 K HA 0.129 4.455 4.320 0.010 0.000 0.252 36 K C -1.200 175.403 176.600 0.005 0.000 0.943 36 K CA -0.267 56.007 56.287 -0.021 0.000 0.806 36 K CB 1.733 34.278 32.500 0.075 0.000 1.289 36 K HN 0.030 nan 8.250 nan 0.000 0.435 37 T N -0.393 114.176 114.554 0.025 0.000 2.910 37 T HA 0.919 5.275 4.350 0.010 0.000 0.287 37 T C -0.900 173.867 174.700 0.112 0.000 1.050 37 T CA -0.921 61.221 62.100 0.069 0.000 1.011 37 T CB 1.880 70.744 68.868 -0.008 0.000 1.195 37 T HN 0.598 nan 8.240 nan 0.000 0.540 38 A N 0.931 123.860 122.820 0.183 0.000 2.488 38 A HA 0.678 5.004 4.320 0.010 0.000 0.298 38 A C -0.426 177.343 177.584 0.310 0.000 1.044 38 A CA -0.982 51.172 52.037 0.195 0.000 0.693 38 A CB 1.389 20.472 19.000 0.138 0.000 1.272 38 A HN 1.019 nan 8.150 nan 0.000 0.402 39 K N 1.002 121.570 120.400 0.280 0.000 2.448 39 K HA 0.189 4.515 4.320 0.010 0.000 0.278 39 K C -1.014 175.783 176.600 0.328 0.000 1.009 39 K CA 0.290 56.731 56.287 0.258 0.000 0.995 39 K CB 0.427 32.810 32.500 -0.196 0.000 0.917 39 K HN 0.659 nan 8.250 nan 0.000 0.481 40 W N 4.355 125.752 121.300 0.163 0.000 2.883 40 W HA 0.314 4.980 4.660 0.011 0.000 0.335 40 W C -1.235 175.361 176.519 0.128 0.000 1.083 40 W CA -1.063 56.373 57.345 0.151 0.000 1.233 40 W CB 1.035 30.600 29.460 0.176 0.000 1.412 40 W HN 0.505 nan 8.180 nan 0.000 0.490 41 N N 6.882 125.586 118.700 0.006 0.000 3.105 41 N HA 0.044 4.790 4.740 0.010 0.000 0.256 41 N C 0.115 175.331 175.510 -0.490 0.000 1.174 41 N CA -0.448 52.483 53.050 -0.199 0.000 1.030 41 N CB 0.577 39.043 38.487 -0.034 0.000 1.305 41 N HN 0.303 nan 8.380 nan 0.000 0.509 42 M N 1.860 120.927 119.600 -0.888 0.000 2.409 42 M HA -0.082 4.404 4.480 0.010 0.000 0.376 42 M C -0.125 175.892 176.300 -0.471 0.000 1.631 42 M CA 1.025 55.774 55.300 -0.918 0.000 0.987 42 M CB -0.347 31.765 32.600 -0.813 0.000 2.090 42 M HN 0.341 nan 8.290 nan 0.000 0.474 43 Q N 4.271 123.779 119.800 -0.486 0.000 2.347 43 Q HA 0.233 4.579 4.340 0.010 0.000 0.262 43 Q C -0.660 175.205 176.000 -0.224 0.000 0.980 43 Q CA -0.422 55.094 55.803 -0.479 0.000 0.867 43 Q CB 0.956 29.151 28.738 -0.904 0.000 1.242 43 Q HN 0.615 nan 8.270 nan 0.000 0.453 44 N N 0.796 119.416 118.700 -0.133 0.000 2.442 44 N HA 0.210 4.956 4.740 0.010 0.000 0.265 44 N C 0.881 176.382 175.510 -0.015 0.000 1.138 44 N CA 1.355 54.382 53.050 -0.039 0.000 0.956 44 N CB 0.469 38.934 38.487 -0.037 0.000 1.067 44 N HN 0.796 nan 8.380 nan 0.000 0.474 45 G N 2.452 111.276 108.800 0.041 0.000 2.299 45 G HA2 -0.261 3.705 3.960 0.010 0.000 0.237 45 G HA3 -0.261 3.705 3.960 0.010 0.000 0.237 45 G C -0.252 174.686 174.900 0.063 0.000 1.027 45 G CA -0.045 45.084 45.100 0.048 0.000 0.619 45 G HN 0.538 nan 8.290 nan 0.000 0.513 46 K N 1.073 121.499 120.400 0.042 0.000 2.270 46 K HA 0.541 4.867 4.320 0.010 0.000 0.276 46 K C 0.454 177.186 176.600 0.221 0.000 1.023 46 K CA -0.423 55.913 56.287 0.081 0.000 0.955 46 K CB 1.806 34.286 32.500 -0.034 0.000 0.975 46 K HN 0.206 nan 8.250 nan 0.000 0.471 47 V N 2.599 122.609 119.914 0.160 0.000 2.427 47 V HA 0.223 4.349 4.120 0.010 0.000 0.268 47 V C 0.991 177.031 176.094 -0.090 0.000 1.046 47 V CA -0.335 61.992 62.300 0.045 0.000 0.970 47 V CB 0.741 32.572 31.823 0.013 0.000 1.001 47 V HN 0.826 nan 8.190 nan 0.000 0.476 48 G N 3.617 112.036 108.800 -0.636 0.000 2.461 48 G HA2 0.670 4.636 3.960 0.010 0.000 0.329 48 G HA3 0.670 4.636 3.960 0.010 0.000 0.329 48 G C -0.484 173.702 174.900 -1.190 0.000 1.170 48 G CA -0.405 43.887 45.100 -1.347 0.000 0.935 48 G HN 0.602 nan 8.290 nan 0.000 0.492 49 T N -0.351 113.789 114.554 -0.690 0.000 2.863 49 T HA 0.712 5.068 4.350 0.010 0.000 0.285 49 T C -0.357 174.214 174.700 -0.215 0.000 1.009 49 T CA -0.270 61.625 62.100 -0.341 0.000 0.989 49 T CB 1.913 70.656 68.868 -0.209 0.000 1.004 49 T HN 1.019 nan 8.240 nan 0.000 0.455 50 A N 2.069 124.729 122.820 -0.267 0.000 2.398 50 A HA 0.681 5.007 4.320 0.010 0.000 0.301 50 A C -1.463 175.930 177.584 -0.320 0.000 1.041 50 A CA -0.615 51.215 52.037 -0.346 0.000 0.711 50 A CB 0.961 19.616 19.000 -0.575 0.000 1.240 50 A HN 0.868 nan 8.150 nan 0.000 0.420 51 H N 1.691 120.601 119.070 -0.267 0.000 2.547 51 H HA 0.733 5.295 4.556 0.010 0.000 0.342 51 H C -1.387 173.859 175.328 -0.136 0.000 1.048 51 H CA -0.807 55.132 56.048 -0.181 0.000 1.204 51 H CB 0.818 30.508 29.762 -0.120 0.000 1.493 51 H HN 0.528 nan 8.280 nan 0.000 0.511 52 I N 6.748 127.109 120.570 -0.349 0.000 2.474 52 I HA 0.314 4.490 4.170 0.010 0.000 0.294 52 I C -0.517 175.342 176.117 -0.430 0.000 1.005 52 I CA -0.849 60.272 61.300 -0.298 0.000 1.113 52 I CB 1.675 39.603 38.000 -0.121 0.000 1.289 52 I HN 0.484 nan 8.210 nan 0.000 0.436 53 I N 3.799 124.140 120.570 -0.380 0.000 2.865 53 I HA 0.630 4.806 4.170 0.010 0.000 0.302 53 I C -2.006 173.913 176.117 -0.330 0.000 1.140 53 I CA -0.933 60.131 61.300 -0.393 0.000 1.021 53 I CB 2.056 39.836 38.000 -0.368 0.000 1.233 53 I HN 0.725 nan 8.210 nan 0.000 0.427 54 Y N 3.967 123.887 120.300 -0.633 0.000 2.565 54 Y HA 0.576 5.132 4.550 0.010 0.000 0.330 54 Y C -1.944 173.723 175.900 -0.389 0.000 1.150 54 Y CA -0.615 57.152 58.100 -0.554 0.000 1.055 54 Y CB 1.780 39.738 38.460 -0.836 0.000 1.337 54 Y HN 0.964 nan 8.280 nan 0.000 0.457 55 N N 0.323 118.342 118.700 -1.136 0.000 2.367 55 N HA 0.315 5.061 4.740 0.010 0.000 0.278 55 N C -0.649 174.331 175.510 -0.884 0.000 1.117 55 N CA -0.287 52.318 53.050 -0.742 0.000 0.867 55 N CB 1.843 40.101 38.487 -0.382 0.000 1.649 55 N HN 0.462 nan 8.380 nan 0.000 0.479 56 S N 0.029 115.471 115.700 -0.429 0.000 2.555 56 S HA -0.051 4.426 4.470 0.010 0.000 0.230 56 S C 1.179 175.674 174.600 -0.174 0.000 0.978 56 S CA 0.523 58.591 58.200 -0.219 0.000 0.934 56 S CB -0.416 62.775 63.200 -0.015 0.000 0.766 56 S HN 0.384 nan 8.310 nan 0.000 0.533 57 V N 3.428 123.226 119.914 -0.194 0.000 2.255 57 V HA -0.105 4.021 4.120 0.010 0.000 0.243 57 V C 2.477 178.487 176.094 -0.140 0.000 1.038 57 V CA 2.044 64.262 62.300 -0.136 0.000 1.008 57 V CB -0.726 31.024 31.823 -0.121 0.000 0.645 57 V HN 0.706 nan 8.190 nan 0.000 0.449 58 D N -0.617 119.675 120.400 -0.179 0.000 2.349 58 D HA -0.075 4.572 4.640 0.010 0.000 0.215 58 D C 0.760 176.966 176.300 -0.157 0.000 1.016 58 D CA -0.039 53.872 54.000 -0.149 0.000 0.870 58 D CB -0.564 40.152 40.800 -0.141 0.000 0.917 58 D HN 0.431 nan 8.370 nan 0.000 0.524 59 K N -0.036 120.229 120.400 -0.225 0.000 3.311 59 K HA -0.263 4.063 4.320 0.010 0.000 0.270 59 K C -0.273 176.309 176.600 -0.030 0.000 0.927 59 K CA 0.378 56.578 56.287 -0.145 0.000 0.706 59 K CB -1.342 31.134 32.500 -0.039 0.000 1.418 59 K HN 0.328 nan 8.250 nan 0.000 0.459 60 R N 1.268 121.710 120.500 -0.098 0.000 2.514 60 R HA 0.299 4.645 4.340 0.010 0.000 0.296 60 R C -1.282 175.117 176.300 0.164 0.000 1.012 60 R CA -0.901 55.223 56.100 0.041 0.000 0.897 60 R CB 0.971 31.248 30.300 -0.037 0.000 1.184 60 R HN 0.129 nan 8.270 nan 0.000 0.440 61 L N 2.685 124.096 121.223 0.314 0.000 2.326 61 L HA 0.477 4.823 4.340 0.010 0.000 0.278 61 L C -1.007 175.956 176.870 0.155 0.000 1.092 61 L CA 0.639 55.661 54.840 0.302 0.000 0.810 61 L CB 1.695 43.937 42.059 0.304 0.000 1.153 61 L HN 0.597 nan 8.230 nan 0.000 0.439 62 S N 3.119 118.860 115.700 0.068 0.000 2.549 62 S HA 0.935 5.411 4.470 0.010 0.000 0.280 62 S C -1.098 173.488 174.600 -0.024 0.000 1.109 62 S CA -0.472 57.739 58.200 0.018 0.000 0.905 62 S CB 1.863 65.046 63.200 -0.029 0.000 1.081 62 S HN 0.893 nan 8.310 nan 0.000 0.477 63 A N 1.745 124.555 122.820 -0.017 0.000 2.398 63 A HA 0.809 5.135 4.320 0.010 0.000 0.301 63 A C -1.252 176.296 177.584 -0.059 0.000 1.041 63 A CA -0.678 51.328 52.037 -0.051 0.000 0.711 63 A CB 1.104 20.093 19.000 -0.017 0.000 1.240 63 A HN 0.658 nan 8.150 nan 0.000 0.420 64 V N 1.836 121.703 119.914 -0.079 0.000 2.588 64 V HA 0.649 4.775 4.120 0.010 0.000 0.304 64 V C -0.516 175.526 176.094 -0.086 0.000 1.042 64 V CA -0.676 61.592 62.300 -0.053 0.000 0.877 64 V CB 1.508 33.323 31.823 -0.014 0.000 0.996 64 V HN 0.669 nan 8.190 nan 0.000 0.425 65 V N 3.806 123.661 119.914 -0.098 0.000 2.531 65 V HA 0.789 4.915 4.120 0.010 0.000 0.301 65 V C -0.127 175.939 176.094 -0.046 0.000 1.034 65 V CA -0.196 62.023 62.300 -0.135 0.000 0.865 65 V CB 2.044 33.666 31.823 -0.335 0.000 0.995 65 V HN 1.088 nan 8.190 nan 0.000 0.424 66 S N 3.876 119.512 115.700 -0.107 0.000 2.564 66 S HA 0.850 5.326 4.470 0.010 0.000 0.274 66 S C -1.569 172.899 174.600 -0.220 0.000 1.124 66 S CA -0.870 57.297 58.200 -0.053 0.000 0.869 66 S CB 1.820 65.016 63.200 -0.007 0.000 1.105 66 S HN 0.414 nan 8.310 nan 0.000 0.472 67 Y N 1.152 121.505 120.300 0.089 0.000 2.409 67 Y HA 0.545 5.101 4.550 0.010 0.000 0.343 67 Y C -2.418 173.502 175.900 0.032 0.000 0.973 67 Y CA -2.257 55.874 58.100 0.052 0.000 1.064 67 Y CB 1.709 40.221 38.460 0.087 0.000 1.207 67 Y HN 0.484 nan 8.280 nan 0.000 0.452 68 P HA -0.108 nan 4.420 nan 0.000 0.260 68 P C -0.474 176.882 177.300 0.093 0.000 1.172 68 P CA 0.986 64.141 63.100 0.092 0.000 0.760 68 P CB 0.489 32.231 31.700 0.070 0.000 0.773 69 N N -1.214 117.527 118.700 0.068 0.000 2.951 69 N HA -0.222 4.524 4.740 0.010 0.000 0.218 69 N C 0.272 175.822 175.510 0.066 0.000 0.858 69 N CA 1.064 54.147 53.050 0.055 0.000 1.050 69 N CB -1.337 37.176 38.487 0.043 0.000 1.012 69 N HN 0.641 nan 8.380 nan 0.000 0.611 70 A N 0.606 123.487 122.820 0.102 0.000 2.269 70 A HA 0.557 4.883 4.320 0.010 0.000 0.327 70 A C 0.007 177.668 177.584 0.129 0.000 1.112 70 A CA -0.342 51.765 52.037 0.115 0.000 0.865 70 A CB 0.735 19.823 19.000 0.148 0.000 1.227 70 A HN 0.162 nan 8.150 nan 0.000 0.498 71 D N -0.132 120.342 120.400 0.123 0.000 2.232 71 D HA 0.408 5.054 4.640 0.010 0.000 0.242 71 D C -0.033 176.359 176.300 0.153 0.000 1.330 71 D CA 1.169 55.239 54.000 0.117 0.000 0.954 71 D CB 0.269 41.129 40.800 0.101 0.000 1.202 71 D HN 0.413 nan 8.370 nan 0.000 0.530 72 S N -0.969 114.807 115.700 0.127 0.000 2.548 72 S HA 0.688 5.164 4.470 0.010 0.000 0.276 72 S C -1.053 173.616 174.600 0.116 0.000 1.129 72 S CA -0.926 57.347 58.200 0.121 0.000 0.931 72 S CB 1.951 65.191 63.200 0.067 0.000 1.068 72 S HN 0.538 nan 8.310 nan 0.000 0.480 73 A N 2.142 125.035 122.820 0.121 0.000 2.301 73 A HA 0.801 5.127 4.320 0.010 0.000 0.312 73 A C -0.064 177.543 177.584 0.038 0.000 1.182 73 A CA -0.398 51.701 52.037 0.103 0.000 0.826 73 A CB 0.409 19.494 19.000 0.142 0.000 1.134 73 A HN 0.635 nan 8.150 nan 0.000 0.501 74 T N 0.866 115.448 114.554 0.046 0.000 2.900 74 T HA 0.649 5.005 4.350 0.010 0.000 0.295 74 T C -1.187 173.539 174.700 0.043 0.000 1.044 74 T CA -0.465 61.651 62.100 0.027 0.000 0.995 74 T CB 1.646 70.529 68.868 0.025 0.000 1.072 74 T HN 1.128 nan 8.240 nan 0.000 0.473 75 V N 1.564 121.502 119.914 0.039 0.000 2.924 75 V HA 0.722 4.848 4.120 0.010 0.000 0.300 75 V C -1.567 174.571 176.094 0.074 0.000 1.227 75 V CA -0.333 62.005 62.300 0.064 0.000 0.954 75 V CB 2.448 34.315 31.823 0.074 0.000 1.055 75 V HN 0.962 nan 8.190 nan 0.000 0.429 76 S N 4.946 120.705 115.700 0.098 0.000 2.541 76 S HA 0.769 5.245 4.470 0.010 0.000 0.280 76 S C -1.914 172.808 174.600 0.204 0.000 1.112 76 S CA -0.446 57.826 58.200 0.120 0.000 0.925 76 S CB 1.816 65.056 63.200 0.066 0.000 1.067 76 S HN 0.832 nan 8.310 nan 0.000 0.479 77 Y N 1.993 122.329 120.300 0.060 0.000 2.421 77 Y HA 0.341 4.897 4.550 0.010 0.000 0.339 77 Y C -0.972 174.973 175.900 0.076 0.000 0.996 77 Y CA -1.034 57.104 58.100 0.063 0.000 1.046 77 Y CB 1.225 39.728 38.460 0.071 0.000 1.226 77 Y HN 0.653 nan 8.280 nan 0.000 0.445 78 D N 5.358 125.477 120.400 -0.468 0.000 2.338 78 D HA 0.318 4.964 4.640 0.010 0.000 0.255 78 D C -1.403 174.606 176.300 -0.485 0.000 1.237 78 D CA 0.541 54.332 54.000 -0.348 0.000 0.883 78 D CB 0.867 41.501 40.800 -0.277 0.000 1.087 78 D HN 0.435 nan 8.370 nan 0.000 0.485 79 V N 3.888 123.722 119.914 -0.133 0.000 2.851 79 V HA 0.191 4.317 4.120 0.010 0.000 0.307 79 V C -1.316 174.842 176.094 0.106 0.000 1.129 79 V CA -0.874 61.412 62.300 -0.024 0.000 0.932 79 V CB 2.272 34.180 31.823 0.142 0.000 1.024 79 V HN 0.419 nan 8.190 nan 0.000 0.426 80 D N 5.508 125.932 120.400 0.040 0.000 2.564 80 D HA 0.291 4.937 4.640 0.010 0.000 0.226 80 D C 1.393 177.676 176.300 -0.028 0.000 1.149 80 D CA -0.153 53.865 54.000 0.030 0.000 0.994 80 D CB 0.446 41.222 40.800 -0.040 0.000 1.029 80 D HN 0.578 nan 8.370 nan 0.000 0.517 81 L N 1.482 122.705 121.223 -0.001 0.000 2.211 81 L HA -0.269 4.077 4.340 0.010 0.000 0.216 81 L C 1.707 178.434 176.870 -0.238 0.000 1.092 81 L CA 1.628 56.418 54.840 -0.084 0.000 0.767 81 L CB -0.547 41.440 42.059 -0.120 0.000 0.894 81 L HN 0.394 nan 8.230 nan 0.000 0.437 82 D N -1.134 118.950 120.400 -0.525 0.000 2.309 82 D HA -0.187 4.459 4.640 0.010 0.000 0.212 82 D C 1.567 177.439 176.300 -0.715 0.000 0.968 82 D CA 0.988 54.194 54.000 -1.323 0.000 0.882 82 D CB -0.348 39.437 40.800 -1.691 0.000 0.918 82 D HN 0.294 nan 8.370 nan 0.000 0.503 83 N N -0.311 118.201 118.700 -0.315 0.000 2.405 83 N HA 0.018 4.764 4.740 0.010 0.000 0.175 83 N C 0.595 176.098 175.510 -0.013 0.000 1.051 83 N CA 0.455 53.432 53.050 -0.121 0.000 0.899 83 N CB 0.902 39.342 38.487 -0.078 0.000 1.000 83 N HN 0.193 nan 8.380 nan 0.000 0.451 84 V N 0.951 120.863 119.914 -0.004 0.000 3.043 84 V HA 0.409 4.535 4.120 0.010 0.000 0.357 84 V C 0.008 176.165 176.094 0.105 0.000 1.372 84 V CA 0.045 62.381 62.300 0.060 0.000 1.214 84 V CB -0.133 31.729 31.823 0.065 0.000 1.224 84 V HN 0.043 nan 8.190 nan 0.000 0.507 85 L N 0.215 121.541 121.223 0.171 0.000 2.653 85 L HA 0.471 4.817 4.340 0.010 0.000 0.257 85 L C -2.861 174.256 176.870 0.412 0.000 0.969 85 L CA -1.451 53.542 54.840 0.254 0.000 0.869 85 L CB 3.563 45.772 42.059 0.250 0.000 1.439 85 L HN 0.019 nan 8.230 nan 0.000 0.414 86 P HA 0.083 nan 4.420 nan 0.000 0.272 86 P C 0.170 177.536 177.300 0.111 0.000 1.240 86 P CA -0.263 62.960 63.100 0.205 0.000 0.791 86 P CB 0.729 32.502 31.700 0.122 0.000 0.978 87 E N 0.126 120.176 120.200 -0.249 0.000 2.110 87 E HA -0.129 4.228 4.350 0.010 0.000 0.193 87 E C -0.416 175.808 176.600 -0.627 0.000 0.988 87 E CA 0.902 56.752 56.400 -0.917 0.000 0.804 87 E CB 0.042 29.176 29.700 -0.943 0.000 0.745 87 E HN 0.366 nan 8.360 nan 0.000 0.458 88 W N 0.125 121.215 121.300 -0.350 0.000 2.551 88 W HA 0.413 5.078 4.660 0.008 0.000 0.330 88 W C -0.196 176.266 176.519 -0.096 0.000 1.063 88 W CA -0.751 56.453 57.345 -0.235 0.000 1.222 88 W CB 1.562 30.878 29.460 -0.240 0.000 1.349 88 W HN -0.114 nan 8.180 nan 0.000 0.536 89 V N -0.218 119.826 119.914 0.218 0.000 3.089 89 V HA 0.692 4.818 4.120 0.010 0.000 0.312 89 V C -1.193 174.963 176.094 0.103 0.000 1.433 89 V CA -1.661 60.710 62.300 0.119 0.000 1.025 89 V CB 2.141 34.000 31.823 0.061 0.000 1.077 89 V HN 0.519 nan 8.190 nan 0.000 0.478 90 R N 0.011 120.518 120.500 0.011 0.000 2.548 90 R HA 0.710 5.056 4.340 0.010 0.000 0.280 90 R C -1.296 174.887 176.300 -0.196 0.000 1.061 90 R CA -0.281 55.805 56.100 -0.023 0.000 0.915 90 R CB 2.312 32.604 30.300 -0.013 0.000 1.210 90 R HN 1.126 nan 8.270 nan 0.000 0.442 91 V N -0.028 119.751 119.914 -0.226 0.000 2.834 91 V HA 1.050 5.176 4.120 0.010 0.000 0.313 91 V C 0.143 176.024 176.094 -0.355 0.000 1.060 91 V CA -0.122 61.904 62.300 -0.457 0.000 0.989 91 V CB 1.582 33.086 31.823 -0.531 0.000 1.041 91 V HN 0.905 nan 8.190 nan 0.000 0.459 92 G N 1.757 110.093 108.800 -0.773 0.000 2.349 92 G HA2 0.509 4.475 3.960 0.010 0.000 0.294 92 G HA3 0.509 4.475 3.960 0.010 0.000 0.294 92 G C -1.945 172.446 174.900 -0.848 0.000 1.380 92 G CA -1.021 43.689 45.100 -0.650 0.000 0.811 92 G HN 0.897 nan 8.290 nan 0.000 0.519 93 L N 0.472 121.328 121.223 -0.611 0.000 2.346 93 L HA 0.814 5.160 4.340 0.010 0.000 0.274 93 L C 0.207 177.005 176.870 -0.121 0.000 1.007 93 L CA -0.888 53.680 54.840 -0.453 0.000 0.818 93 L CB 2.116 43.714 42.059 -0.769 0.000 1.284 93 L HN 0.596 nan 8.230 nan 0.000 0.424 94 S N 1.247 116.909 115.700 -0.063 0.000 2.599 94 S HA 0.962 5.438 4.470 0.010 0.000 0.287 94 S C -1.316 173.218 174.600 -0.111 0.000 1.105 94 S CA -0.190 57.961 58.200 -0.083 0.000 0.899 94 S CB 2.051 65.159 63.200 -0.153 0.000 1.100 94 S HN 0.810 nan 8.310 nan 0.000 0.482 95 A N 1.519 124.277 122.820 -0.102 0.000 2.608 95 A HA 0.845 5.172 4.320 0.010 0.000 0.292 95 A C -1.009 176.540 177.584 -0.057 0.000 1.066 95 A CA -0.300 51.696 52.037 -0.069 0.000 0.676 95 A CB 1.083 20.045 19.000 -0.064 0.000 1.277 95 A HN 1.815 nan 8.150 nan 0.000 0.413 96 S N -0.548 115.135 115.700 -0.028 0.000 2.543 96 S HA 0.817 5.293 4.470 0.010 0.000 0.274 96 S C -0.502 174.100 174.600 0.003 0.000 1.149 96 S CA 0.028 58.215 58.200 -0.021 0.000 0.866 96 S CB 1.126 64.307 63.200 -0.031 0.000 1.111 96 S HN 2.040 nan 8.310 nan 0.000 0.457 97 T N -0.679 113.874 114.554 -0.003 0.000 2.950 97 T HA 0.931 5.287 4.350 0.010 0.000 0.288 97 T C 0.629 175.323 174.700 -0.010 0.000 1.035 97 T CA -0.212 61.891 62.100 0.005 0.000 1.028 97 T CB 1.413 70.282 68.868 0.003 0.000 1.109 97 T HN 1.243 nan 8.240 nan 0.000 0.514 98 G N -0.461 108.326 108.800 -0.022 0.000 3.190 98 G HA2 0.392 4.358 3.960 0.010 0.000 0.191 98 G HA3 0.392 4.358 3.960 0.010 0.000 0.191 98 G C 0.592 175.435 174.900 -0.095 0.000 1.523 98 G CA -0.172 44.899 45.100 -0.049 0.000 0.842 98 G HN 0.754 nan 8.290 nan 0.000 0.782 99 L N -0.845 120.276 121.223 -0.170 0.000 2.095 99 L HA 0.364 4.710 4.340 0.010 0.000 0.204 99 L C 0.610 177.278 176.870 -0.337 0.000 1.080 99 L CA 0.663 55.329 54.840 -0.291 0.000 0.759 99 L CB -0.154 41.647 42.059 -0.429 0.000 0.914 99 L HN 0.297 nan 8.230 nan 0.000 0.439 100 Y N 0.975 121.168 120.300 -0.179 0.000 2.374 100 Y HA 0.385 4.941 4.550 0.010 0.000 0.322 100 Y C 0.190 176.027 175.900 -0.105 0.000 1.275 100 Y CA -0.935 57.070 58.100 -0.159 0.000 1.307 100 Y CB 0.771 39.084 38.460 -0.245 0.000 1.282 100 Y HN 0.005 nan 8.280 nan 0.000 0.509 101 K N 0.611 121.084 120.400 0.123 0.000 2.409 101 K HA 0.729 5.055 4.320 0.010 0.000 0.252 101 K C -1.462 175.174 176.600 0.059 0.000 1.036 101 K CA -0.873 55.450 56.287 0.061 0.000 0.871 101 K CB 2.936 35.456 32.500 0.033 0.000 1.374 101 K HN 0.856 nan 8.250 nan 0.000 0.459 102 E N -0.828 119.402 120.200 0.050 0.000 2.417 102 E HA 0.204 4.561 4.350 0.010 0.000 0.280 102 E C -1.499 175.134 176.600 0.056 0.000 1.112 102 E CA -0.938 55.497 56.400 0.057 0.000 0.863 102 E CB 0.909 30.652 29.700 0.073 0.000 1.346 102 E HN 0.610 nan 8.360 nan 0.000 0.443 103 T N 0.332 114.928 114.554 0.070 0.000 2.771 103 T HA 0.434 4.790 4.350 0.010 0.000 0.291 103 T C -0.230 174.527 174.700 0.095 0.000 0.954 103 T CA -0.940 61.202 62.100 0.070 0.000 1.045 103 T CB 0.348 69.261 68.868 0.075 0.000 0.917 103 T HN 0.429 nan 8.240 nan 0.000 0.484 104 N N 3.294 122.035 118.700 0.067 0.000 3.112 104 N HA 0.169 4.915 4.740 0.010 0.000 0.270 104 N C -0.648 174.896 175.510 0.056 0.000 1.385 104 N CA -0.355 52.739 53.050 0.073 0.000 0.986 104 N CB 1.136 39.637 38.487 0.024 0.000 1.261 104 N HN 0.619 nan 8.380 nan 0.000 0.495 105 T N 1.308 115.925 114.554 0.106 0.000 2.806 105 T HA 0.370 4.726 4.350 0.010 0.000 0.290 105 T C 0.607 175.388 174.700 0.134 0.000 0.966 105 T CA -0.296 61.855 62.100 0.085 0.000 1.060 105 T CB 1.470 70.399 68.868 0.102 0.000 0.927 105 T HN 0.116 nan 8.240 nan 0.000 0.485 106 I N 4.787 125.392 120.570 0.058 0.000 2.330 106 I HA 0.167 4.343 4.170 0.010 0.000 0.286 106 I C 0.538 176.802 176.117 0.246 0.000 1.025 106 I CA -0.654 60.727 61.300 0.135 0.000 1.197 106 I CB 1.030 39.013 38.000 -0.028 0.000 1.358 106 I HN 0.500 nan 8.210 nan 0.000 0.467 107 L N 4.323 125.735 121.223 0.315 0.000 2.156 107 L HA -0.018 4.329 4.340 0.010 0.000 0.208 107 L C 1.097 178.249 176.870 0.469 0.000 1.095 107 L CA 1.063 56.106 54.840 0.338 0.000 0.770 107 L CB -0.619 41.576 42.059 0.226 0.000 0.914 107 L HN 0.797 nan 8.230 nan 0.000 0.439 108 S N -3.703 112.311 115.700 0.523 0.000 2.587 108 S HA 0.535 5.011 4.470 0.010 0.000 0.269 108 S C -1.885 173.155 174.600 0.734 0.000 1.154 108 S CA -0.877 57.647 58.200 0.540 0.000 0.824 108 S CB 1.851 65.244 63.200 0.322 0.000 1.118 108 S HN 0.096 nan 8.310 nan 0.000 0.462 109 W N 1.582 123.183 121.300 0.503 0.000 3.707 109 W HA 0.685 5.351 4.660 0.010 0.000 0.294 109 W C -1.709 175.099 176.519 0.481 0.000 1.248 109 W CA -0.016 57.669 57.345 0.566 0.000 1.217 109 W CB 1.380 31.244 29.460 0.674 0.000 1.306 109 W HN 1.429 nan 8.180 nan 0.000 0.532 110 S N 4.223 120.013 115.700 0.149 0.000 2.541 110 S HA 0.850 5.326 4.470 0.010 0.000 0.271 110 S C -1.731 172.624 174.600 -0.408 0.000 1.133 110 S CA -0.673 57.337 58.200 -0.316 0.000 0.876 110 S CB 2.515 65.636 63.200 -0.132 0.000 1.105 110 S HN 0.731 nan 8.310 nan 0.000 0.470 111 F N 0.806 120.068 119.950 -1.147 0.000 2.588 111 F HA 0.758 5.291 4.527 0.010 0.000 0.310 111 F C -1.235 174.202 175.800 -0.605 0.000 1.082 111 F CA -0.110 57.391 58.000 -0.832 0.000 0.929 111 F CB 2.380 40.669 39.000 -1.184 0.000 1.254 111 F HN 0.735 nan 8.300 nan 0.000 0.455 112 T N 3.182 117.077 114.554 -1.100 0.000 3.031 112 T HA 0.389 4.745 4.350 0.010 0.000 0.305 112 T C -1.253 172.981 174.700 -0.776 0.000 0.985 112 T CA -0.669 61.033 62.100 -0.663 0.000 1.008 112 T CB 1.229 69.962 68.868 -0.226 0.000 1.005 112 T HN 0.633 nan 8.240 nan 0.000 0.444 113 S N 2.909 118.312 115.700 -0.494 0.000 2.475 113 S HA 0.780 5.257 4.470 0.010 0.000 0.298 113 S C -0.831 173.746 174.600 -0.039 0.000 1.119 113 S CA -0.688 57.426 58.200 -0.144 0.000 1.085 113 S CB 0.892 64.174 63.200 0.137 0.000 1.028 113 S HN 0.561 nan 8.310 nan 0.000 0.489 114 K N 3.932 124.340 120.400 0.014 0.000 2.565 114 K HA 0.502 4.828 4.320 0.010 0.000 0.249 114 K C -1.691 174.919 176.600 0.016 0.000 0.958 114 K CA -0.265 56.020 56.287 -0.003 0.000 0.806 114 K CB 1.190 33.672 32.500 -0.030 0.000 1.194 114 K HN 0.671 nan 8.250 nan 0.000 0.434 115 L N 4.787 126.002 121.223 -0.014 0.000 2.324 115 L HA 0.464 4.810 4.340 0.010 0.000 0.274 115 L C -0.560 176.291 176.870 -0.031 0.000 1.012 115 L CA -0.771 54.052 54.840 -0.027 0.000 0.859 115 L CB 1.417 43.409 42.059 -0.112 0.000 1.224 115 L HN 0.471 nan 8.230 nan 0.000 0.429 116 K N 1.664 122.057 120.400 -0.012 0.000 2.156 116 K HA 0.454 4.781 4.320 0.010 0.000 0.271 116 K C -0.155 176.440 176.600 -0.008 0.000 0.995 116 K CA -0.228 56.052 56.287 -0.012 0.000 0.890 116 K CB 2.395 34.887 32.500 -0.013 0.000 1.073 116 K HN 0.387 nan 8.250 nan 0.000 0.454 117 S N 0.585 116.279 115.700 -0.009 0.000 2.745 117 S HA 0.108 4.584 4.470 0.010 0.000 0.292 117 S C 0.948 175.545 174.600 -0.006 0.000 1.127 117 S CA -0.570 57.628 58.200 -0.004 0.000 1.007 117 S CB 0.629 63.827 63.200 -0.004 0.000 1.165 117 S HN 0.781 nan 8.310 nan 0.000 0.544 118 N N 0.447 119.146 118.700 -0.001 0.000 2.300 118 N HA 0.003 4.750 4.740 0.010 0.000 0.179 118 N C 0.091 175.591 175.510 -0.016 0.000 1.016 118 N CA 0.477 53.523 53.050 -0.007 0.000 0.876 118 N CB -0.311 38.177 38.487 0.002 0.000 0.979 118 N HN 0.248 nan 8.380 nan 0.000 0.432 119 S N 0.746 116.441 115.700 -0.008 0.000 2.481 119 S HA -0.003 4.473 4.470 0.010 0.000 0.282 119 S C 0.183 174.770 174.600 -0.020 0.000 1.243 119 S CA -0.397 57.799 58.200 -0.008 0.000 1.078 119 S CB 0.517 63.721 63.200 0.007 0.000 0.916 119 S HN 0.407 nan 8.310 nan 0.000 0.495 120 T N 2.696 117.219 114.554 -0.051 0.000 2.849 120 T HA -0.075 4.281 4.350 0.010 0.000 0.289 120 T C 0.778 175.444 174.700 -0.057 0.000 1.010 120 T CA 0.988 63.008 62.100 -0.133 0.000 1.161 120 T CB -0.482 68.268 68.868 -0.197 0.000 0.989 120 T HN 0.940 nan 8.240 nan 0.000 0.523 121 H N 0.445 119.508 119.070 -0.011 0.000 4.158 121 H HA -0.132 4.431 4.556 0.010 0.000 0.150 121 H C 0.147 175.467 175.328 -0.013 0.000 0.823 121 H CA 1.352 57.392 56.048 -0.012 0.000 1.252 121 H CB -0.896 28.860 29.762 -0.010 0.000 0.889 121 H HN 0.712 nan 8.280 nan 0.000 0.437 122 E N 1.871 122.124 120.200 0.089 0.000 2.257 122 E HA 0.299 4.655 4.350 0.010 0.000 0.278 122 E C -0.344 176.270 176.600 0.023 0.000 1.049 122 E CA 0.343 56.771 56.400 0.047 0.000 0.876 122 E CB 1.417 31.134 29.700 0.028 0.000 1.035 122 E HN 0.127 nan 8.360 nan 0.000 0.419 123 T N 3.369 117.931 114.554 0.014 0.000 3.105 123 T HA 0.269 4.625 4.350 0.010 0.000 0.321 123 T C -0.879 173.814 174.700 -0.012 0.000 1.135 123 T CA -0.975 61.123 62.100 -0.003 0.000 1.053 123 T CB 1.051 69.921 68.868 0.003 0.000 1.133 123 T HN 0.269 nan 8.240 nan 0.000 0.463 124 N N 1.416 120.097 118.700 -0.032 0.000 2.370 124 N HA 0.883 5.629 4.740 0.010 0.000 0.303 124 N C -0.771 174.725 175.510 -0.023 0.000 1.103 124 N CA -0.570 52.460 53.050 -0.032 0.000 0.848 124 N CB 2.022 40.463 38.487 -0.078 0.000 1.235 124 N HN 0.900 nan 8.380 nan 0.000 0.496 125 A N 0.613 123.436 122.820 0.005 0.000 2.610 125 A HA 0.774 5.100 4.320 0.010 0.000 0.291 125 A C -1.911 175.706 177.584 0.055 0.000 1.086 125 A CA -0.501 51.545 52.037 0.014 0.000 0.677 125 A CB 1.257 20.252 19.000 -0.009 0.000 1.278 125 A HN 0.526 nan 8.150 nan 0.000 0.414 126 L N 0.608 121.867 121.223 0.061 0.000 2.472 126 L HA 0.846 5.192 4.340 0.010 0.000 0.260 126 L C -1.171 175.729 176.870 0.050 0.000 0.963 126 L CA -0.008 54.897 54.840 0.108 0.000 0.829 126 L CB 2.286 44.467 42.059 0.204 0.000 1.348 126 L HN 1.144 nan 8.230 nan 0.000 0.408 127 H N 3.572 122.590 119.070 -0.087 0.000 3.087 127 H HA 0.663 5.225 4.556 0.010 0.000 0.348 127 H C -1.984 173.208 175.328 -0.227 0.000 1.092 127 H CA -0.573 55.324 56.048 -0.253 0.000 1.285 127 H CB 1.256 30.883 29.762 -0.225 0.000 1.875 127 H HN 0.528 nan 8.280 nan 0.000 0.512 128 F N 3.091 122.431 119.950 -1.016 0.000 2.613 128 F HA 0.694 5.226 4.527 0.010 0.000 0.314 128 F C -1.650 173.478 175.800 -1.120 0.000 1.075 128 F CA -1.351 56.054 58.000 -0.991 0.000 0.945 128 F CB 2.088 40.489 39.000 -1.000 0.000 1.310 128 F HN 0.587 nan 8.300 nan 0.000 0.467 129 M N 3.493 122.677 119.600 -0.692 0.000 2.284 129 M HA 0.524 5.010 4.480 0.010 0.000 0.281 129 M C -2.559 173.444 176.300 -0.494 0.000 1.083 129 M CA -0.268 54.730 55.300 -0.505 0.000 0.965 129 M CB 1.888 34.336 32.600 -0.254 0.000 1.717 129 M HN 0.743 nan 8.290 nan 0.000 0.479 130 F N 3.545 123.451 119.950 -0.074 0.000 2.444 130 F HA 0.448 4.981 4.527 0.010 0.000 0.342 130 F C 0.856 176.534 175.800 -0.203 0.000 1.121 130 F CA -0.454 57.402 58.000 -0.241 0.000 0.997 130 F CB 1.239 39.878 39.000 -0.602 0.000 1.130 130 F HN 0.622 nan 8.300 nan 0.000 0.454 131 N N 1.153 119.848 118.700 -0.008 0.000 2.250 131 N HA 0.046 4.792 4.740 0.010 0.000 0.190 131 N C -0.730 174.791 175.510 0.018 0.000 1.116 131 N CA 0.045 53.114 53.050 0.033 0.000 0.881 131 N CB 0.740 39.248 38.487 0.037 0.000 1.006 131 N HN 0.715 nan 8.380 nan 0.000 0.491 132 Q N -0.114 119.634 119.800 -0.087 0.000 2.403 132 Q HA 0.302 4.648 4.340 0.010 0.000 0.267 132 Q C -1.817 174.106 176.000 -0.128 0.000 0.991 132 Q CA -0.745 55.053 55.803 -0.007 0.000 0.906 132 Q CB 0.782 29.559 28.738 0.065 0.000 1.422 132 Q HN -0.131 nan 8.270 nan 0.000 0.400 133 F N 0.742 120.761 119.950 0.115 0.000 2.422 133 F HA 0.604 5.137 4.527 0.010 0.000 0.333 133 F C 0.337 176.171 175.800 0.057 0.000 1.095 133 F CA -0.553 57.490 58.000 0.071 0.000 1.038 133 F CB 2.297 41.302 39.000 0.009 0.000 1.156 133 F HN 0.528 nan 8.300 nan 0.000 0.483 134 S N 1.414 117.245 115.700 0.219 0.000 2.654 134 S HA 0.258 4.734 4.470 0.010 0.000 0.283 134 S C 0.986 175.652 174.600 0.110 0.000 1.180 134 S CA -0.891 57.389 58.200 0.134 0.000 1.021 134 S CB 1.679 64.937 63.200 0.096 0.000 1.018 134 S HN 0.573 nan 8.310 nan 0.000 0.532 135 K N 1.197 121.641 120.400 0.073 0.000 2.074 135 K HA -0.137 4.189 4.320 0.010 0.000 0.209 135 K C 0.482 177.104 176.600 0.037 0.000 1.048 135 K CA 1.543 57.858 56.287 0.048 0.000 0.926 135 K CB -0.026 32.495 32.500 0.034 0.000 0.713 135 K HN 0.559 nan 8.250 nan 0.000 0.444 136 D N 0.551 120.973 120.400 0.036 0.000 2.622 136 D HA 0.006 4.652 4.640 0.010 0.000 0.262 136 D C -0.638 175.681 176.300 0.032 0.000 1.189 136 D CA -0.180 53.833 54.000 0.022 0.000 0.985 136 D CB 0.280 41.086 40.800 0.010 0.000 0.994 136 D HN -0.139 nan 8.370 nan 0.000 0.513 137 Q N 2.153 121.983 119.800 0.050 0.000 3.004 137 Q HA -0.014 4.332 4.340 0.010 0.000 0.256 137 Q C 0.884 176.900 176.000 0.026 0.000 1.387 137 Q CA 0.122 55.970 55.803 0.074 0.000 0.962 137 Q CB 0.354 29.166 28.738 0.124 0.000 1.676 137 Q HN 0.495 nan 8.270 nan 0.000 0.568 138 K N 1.156 121.550 120.400 -0.010 0.000 2.588 138 K HA -0.160 4.166 4.320 0.010 0.000 0.196 138 K C 0.410 176.903 176.600 -0.178 0.000 1.044 138 K CA 1.292 57.526 56.287 -0.088 0.000 0.934 138 K CB 0.381 32.823 32.500 -0.097 0.000 0.773 138 K HN 0.384 nan 8.250 nan 0.000 0.489 139 D N -0.778 119.566 120.400 -0.094 0.000 2.469 139 D HA 0.024 4.671 4.640 0.010 0.000 0.215 139 D C 0.025 176.265 176.300 -0.099 0.000 1.154 139 D CA -0.200 53.696 54.000 -0.174 0.000 0.832 139 D CB 0.150 40.908 40.800 -0.069 0.000 1.008 139 D HN 0.081 nan 8.370 nan 0.000 0.506 140 L N 0.999 122.222 121.223 -0.001 0.000 2.365 140 L HA 0.475 4.821 4.340 0.010 0.000 0.273 140 L C -0.166 176.744 176.870 0.067 0.000 1.000 140 L CA -1.004 53.871 54.840 0.058 0.000 0.819 140 L CB 2.823 44.914 42.059 0.053 0.000 1.284 140 L HN -0.197 nan 8.230 nan 0.000 0.418 141 I N 4.702 125.324 120.570 0.086 0.000 2.281 141 I HA 0.135 4.311 4.170 0.010 0.000 0.293 141 I C -0.350 175.786 176.117 0.031 0.000 1.085 141 I CA -0.479 60.862 61.300 0.070 0.000 1.257 141 I CB 0.546 38.571 38.000 0.042 0.000 1.430 141 I HN 0.232 nan 8.210 nan 0.000 0.489 142 L N 6.920 128.149 121.223 0.011 0.000 2.380 142 L HA 0.355 4.702 4.340 0.010 0.000 0.273 142 L C 0.076 176.934 176.870 -0.019 0.000 1.138 142 L CA 0.225 55.055 54.840 -0.016 0.000 0.832 142 L CB 0.618 42.660 42.059 -0.027 0.000 1.124 142 L HN 0.636 nan 8.230 nan 0.000 0.454 143 Q N 1.076 120.857 119.800 -0.031 0.000 2.345 143 Q HA 0.587 4.933 4.340 0.010 0.000 0.275 143 Q C 0.312 176.281 176.000 -0.051 0.000 1.063 143 Q CA -0.185 55.596 55.803 -0.037 0.000 0.819 143 Q CB 2.805 31.522 28.738 -0.035 0.000 1.356 143 Q HN 0.862 nan 8.270 nan 0.000 0.418 144 G N 2.246 111.016 108.800 -0.050 0.000 2.509 144 G HA2 -0.266 3.700 3.960 0.010 0.000 0.256 144 G HA3 -0.266 3.700 3.960 0.010 0.000 0.256 144 G C -0.216 174.655 174.900 -0.048 0.000 1.152 144 G CA 0.192 45.260 45.100 -0.053 0.000 0.951 144 G HN 0.700 nan 8.290 nan 0.000 0.559 145 D N 2.082 122.452 120.400 -0.051 0.000 2.340 145 D HA 0.447 5.093 4.640 0.010 0.000 0.217 145 D C 1.324 177.592 176.300 -0.053 0.000 1.081 145 D CA 0.815 54.788 54.000 -0.046 0.000 0.842 145 D CB 0.109 40.885 40.800 -0.041 0.000 0.934 145 D HN 0.851 nan 8.370 nan 0.000 0.511 146 A N 0.870 123.651 122.820 -0.064 0.000 2.488 146 A HA 0.405 4.731 4.320 0.010 0.000 0.249 146 A C 0.354 177.893 177.584 -0.075 0.000 1.083 146 A CA 0.373 52.360 52.037 -0.083 0.000 0.768 146 A CB 0.194 19.137 19.000 -0.095 0.000 1.017 146 A HN 0.025 nan 8.150 nan 0.000 0.496 147 T N 1.656 116.159 114.554 -0.086 0.000 2.952 147 T HA 0.622 4.978 4.350 0.010 0.000 0.305 147 T C -0.164 174.481 174.700 -0.091 0.000 1.064 147 T CA -0.339 61.719 62.100 -0.069 0.000 1.008 147 T CB 1.626 70.468 68.868 -0.044 0.000 1.078 147 T HN 0.893 nan 8.240 nan 0.000 0.459 148 T N -0.852 113.661 114.554 -0.068 0.000 2.945 148 T HA 0.840 5.196 4.350 0.010 0.000 0.286 148 T C 1.088 175.796 174.700 0.013 0.000 1.025 148 T CA 0.106 62.174 62.100 -0.053 0.000 1.039 148 T CB 1.717 70.576 68.868 -0.015 0.000 1.068 148 T HN 1.277 nan 8.240 nan 0.000 0.497 149 G N 1.240 110.074 108.800 0.058 0.000 2.905 149 G HA2 -0.166 3.801 3.960 0.010 0.000 0.199 149 G HA3 -0.166 3.801 3.960 0.010 0.000 0.199 149 G C 0.390 175.328 174.900 0.064 0.000 1.370 149 G CA -0.064 45.076 45.100 0.067 0.000 0.966 149 G HN 1.527 nan 8.290 nan 0.000 0.522 150 T N 1.366 115.944 114.554 0.041 0.000 2.708 150 T HA 0.368 4.724 4.350 0.010 0.000 0.271 150 T C 0.440 175.175 174.700 0.059 0.000 0.985 150 T CA 0.922 63.046 62.100 0.040 0.000 1.229 150 T CB 0.439 69.322 68.868 0.024 0.000 0.934 150 T HN 0.805 nan 8.240 nan 0.000 0.522 151 D N 2.382 122.820 120.400 0.064 0.000 3.012 151 D HA -0.216 4.430 4.640 0.010 0.000 0.222 151 D C 1.267 177.630 176.300 0.106 0.000 1.167 151 D CA 1.697 55.742 54.000 0.075 0.000 0.854 151 D CB -1.542 39.299 40.800 0.069 0.000 1.107 151 D HN 1.392 nan 8.370 nan 0.000 0.421 152 G N -0.732 108.142 108.800 0.124 0.000 2.155 152 G HA2 -0.357 3.610 3.960 0.010 0.000 0.257 152 G HA3 -0.357 3.610 3.960 0.010 0.000 0.257 152 G C 0.250 175.323 174.900 0.289 0.000 0.983 152 G CA 0.627 45.836 45.100 0.183 0.000 0.676 152 G HN 0.455 nan 8.290 nan 0.000 0.528 153 N N -0.821 118.004 118.700 0.209 0.000 2.483 153 N HA 0.721 5.467 4.740 0.010 0.000 0.285 153 N C -0.414 175.079 175.510 -0.029 0.000 1.210 153 N CA -0.797 52.366 53.050 0.188 0.000 0.931 153 N CB 1.549 40.106 38.487 0.116 0.000 1.220 153 N HN 0.335 nan 8.380 nan 0.000 0.542 154 L N 0.643 121.681 121.223 -0.308 0.000 2.287 154 L HA 0.423 4.769 4.340 0.010 0.000 0.287 154 L C -0.669 176.049 176.870 -0.255 0.000 1.022 154 L CA -0.246 54.279 54.840 -0.525 0.000 0.814 154 L CB 0.754 42.118 42.059 -1.157 0.000 1.217 154 L HN 0.305 nan 8.230 nan 0.000 0.420 155 E N 6.125 126.223 120.200 -0.170 0.000 2.081 155 E HA 0.200 4.557 4.350 0.010 0.000 0.276 155 E C 0.629 177.162 176.600 -0.112 0.000 0.950 155 E CA -0.185 56.156 56.400 -0.098 0.000 0.776 155 E CB 1.746 31.414 29.700 -0.055 0.000 1.094 155 E HN 0.786 nan 8.360 nan 0.000 0.402 156 L N 1.456 122.615 121.223 -0.106 0.000 2.240 156 L HA -0.045 4.301 4.340 0.010 0.000 0.211 156 L C 1.219 178.044 176.870 -0.075 0.000 1.106 156 L CA 1.009 55.784 54.840 -0.108 0.000 0.793 156 L CB -0.039 41.948 42.059 -0.120 0.000 0.927 156 L HN 0.423 nan 8.230 nan 0.000 0.446 157 T N -3.240 111.284 114.554 -0.051 0.000 2.907 157 T HA 0.407 4.763 4.350 0.010 0.000 0.292 157 T C 0.042 174.725 174.700 -0.027 0.000 1.043 157 T CA -1.031 61.047 62.100 -0.037 0.000 1.003 157 T CB 1.983 70.836 68.868 -0.024 0.000 1.084 157 T HN -0.126 nan 8.240 nan 0.000 0.483 158 R N 1.034 121.519 120.500 -0.025 0.000 2.566 158 R HA 0.335 4.682 4.340 0.010 0.000 0.273 158 R C 0.267 176.561 176.300 -0.010 0.000 0.981 158 R CA 0.240 56.328 56.100 -0.019 0.000 1.091 158 R CB -0.064 30.225 30.300 -0.019 0.000 0.924 158 R HN 0.730 nan 8.270 nan 0.000 0.411 159 V N -1.416 118.494 119.914 -0.007 0.000 3.167 159 V HA 0.718 4.844 4.120 0.010 0.000 0.310 159 V C -0.084 176.010 176.094 0.000 0.000 1.207 159 V CA -1.030 61.270 62.300 0.001 0.000 1.059 159 V CB 2.111 33.938 31.823 0.006 0.000 1.079 159 V HN 0.864 nan 8.190 nan 0.000 0.446 160 S N -0.930 114.773 115.700 0.004 0.000 2.709 160 S HA 0.534 5.011 4.470 0.010 0.000 0.302 160 S C 0.748 175.352 174.600 0.007 0.000 1.127 160 S CA 0.069 58.271 58.200 0.003 0.000 0.905 160 S CB 1.415 64.617 63.200 0.002 0.000 1.151 160 S HN 0.890 nan 8.310 nan 0.000 0.510 161 S N 1.201 116.905 115.700 0.006 0.000 2.399 161 S HA -0.108 4.368 4.470 0.010 0.000 0.231 161 S C 1.378 175.984 174.600 0.010 0.000 1.022 161 S CA 1.720 59.925 58.200 0.008 0.000 0.983 161 S CB -0.889 62.315 63.200 0.007 0.000 0.803 161 S HN 0.811 nan 8.310 nan 0.000 0.480 162 N N 0.939 119.645 118.700 0.008 0.000 2.453 162 N HA 0.128 4.875 4.740 0.010 0.000 0.183 162 N C 1.308 176.825 175.510 0.013 0.000 1.041 162 N CA 0.793 53.849 53.050 0.009 0.000 0.900 162 N CB -0.185 38.306 38.487 0.007 0.000 0.961 162 N HN 0.502 nan 8.380 nan 0.000 0.443 163 G N -0.927 107.881 108.800 0.014 0.000 2.176 163 G HA2 -0.288 3.678 3.960 0.010 0.000 0.232 163 G HA3 -0.288 3.678 3.960 0.010 0.000 0.232 163 G C -0.033 174.878 174.900 0.018 0.000 0.986 163 G CA 0.088 45.199 45.100 0.018 0.000 0.643 163 G HN 0.335 nan 8.290 nan 0.000 0.522 164 S N 3.091 118.800 115.700 0.014 0.000 2.549 164 S HA 0.484 4.960 4.470 0.010 0.000 0.283 164 S C -1.942 172.666 174.600 0.012 0.000 1.320 164 S CA -0.282 57.925 58.200 0.013 0.000 1.058 164 S CB 1.625 64.829 63.200 0.008 0.000 0.882 164 S HN 0.448 nan 8.310 nan 0.000 0.498 165 P HA 0.311 nan 4.420 nan 0.000 0.297 165 P C -1.053 176.252 177.300 0.008 0.000 1.319 165 P CA -0.705 62.404 63.100 0.014 0.000 0.810 165 P CB 0.827 32.542 31.700 0.025 0.000 0.947 166 Q N 1.546 121.346 119.800 0.001 0.000 2.293 166 Q HA 0.523 4.869 4.340 0.010 0.000 0.251 166 Q C 1.030 177.024 176.000 -0.009 0.000 0.930 166 Q CA 0.300 56.099 55.803 -0.007 0.000 0.893 166 Q CB 0.459 29.190 28.738 -0.011 0.000 1.215 166 Q HN 0.592 nan 8.270 nan 0.000 0.425 167 G N 0.037 108.827 108.800 -0.017 0.000 2.588 167 G HA2 0.289 4.256 3.960 0.010 0.000 0.278 167 G HA3 0.289 4.256 3.960 0.010 0.000 0.278 167 G C -0.342 174.540 174.900 -0.030 0.000 1.307 167 G CA -0.251 44.834 45.100 -0.025 0.000 1.016 167 G HN 0.720 nan 8.290 nan 0.000 0.503 168 S N -1.684 113.994 115.700 -0.037 0.000 3.462 168 S HA -0.179 4.297 4.470 0.010 0.000 0.370 168 S C 0.635 175.216 174.600 -0.031 0.000 1.028 168 S CA 1.012 59.191 58.200 -0.036 0.000 1.119 168 S CB -1.328 61.847 63.200 -0.040 0.000 0.906 168 S HN 0.895 nan 8.310 nan 0.000 0.471 169 S N -0.584 115.099 115.700 -0.028 0.000 2.690 169 S HA 0.830 5.307 4.470 0.010 0.000 0.291 169 S C -0.466 174.113 174.600 -0.035 0.000 1.138 169 S CA -0.181 58.001 58.200 -0.030 0.000 1.013 169 S CB 1.948 65.133 63.200 -0.025 0.000 1.053 169 S HN 0.779 nan 8.310 nan 0.000 0.539 170 V N 1.901 121.788 119.914 -0.044 0.000 2.882 170 V HA 0.790 4.916 4.120 0.010 0.000 0.295 170 V C -0.420 175.634 176.094 -0.067 0.000 1.273 170 V CA 0.395 62.660 62.300 -0.057 0.000 0.949 170 V CB 1.372 33.157 31.823 -0.063 0.000 1.071 170 V HN 1.109 nan 8.190 nan 0.000 0.432 171 G N 4.999 113.752 108.800 -0.078 0.000 2.704 171 G HA2 0.826 4.792 3.960 0.010 0.000 0.293 171 G HA3 0.826 4.792 3.960 0.010 0.000 0.293 171 G C -1.735 173.108 174.900 -0.095 0.000 1.421 171 G CA -0.898 44.152 45.100 -0.082 0.000 0.870 171 G HN 0.802 nan 8.290 nan 0.000 0.492 172 R N -0.873 119.577 120.500 -0.083 0.000 2.698 172 R HA 0.774 5.120 4.340 0.010 0.000 0.275 172 R C -0.933 175.338 176.300 -0.049 0.000 1.001 172 R CA -0.474 55.593 56.100 -0.055 0.000 0.896 172 R CB 2.567 32.848 30.300 -0.031 0.000 1.218 172 R HN 0.949 nan 8.270 nan 0.000 0.462 173 A N 2.783 125.566 122.820 -0.061 0.000 2.414 173 A HA 0.653 4.979 4.320 0.010 0.000 0.286 173 A C -1.720 175.855 177.584 -0.015 0.000 1.073 173 A CA -0.660 51.344 52.037 -0.056 0.000 0.727 173 A CB 0.645 19.564 19.000 -0.136 0.000 1.215 173 A HN 0.390 nan 8.150 nan 0.000 0.430 174 L N 0.490 121.764 121.223 0.084 0.000 2.408 174 L HA 0.738 5.084 4.340 0.010 0.000 0.268 174 L C -0.361 176.656 176.870 0.244 0.000 0.986 174 L CA -0.828 54.108 54.840 0.161 0.000 0.820 174 L CB 0.581 42.656 42.059 0.027 0.000 1.303 174 L HN 0.528 nan 8.230 nan 0.000 0.411 175 F N 1.655 121.715 119.950 0.184 0.000 2.635 175 F HA -0.019 4.514 4.527 0.010 0.000 0.379 175 F C 1.338 177.160 175.800 0.037 0.000 1.094 175 F CA 0.388 58.373 58.000 -0.025 0.000 1.300 175 F CB 0.431 39.217 39.000 -0.357 0.000 1.035 175 F HN 0.624 nan 8.300 nan 0.000 0.581 176 Y N 4.849 124.703 120.300 -0.742 0.000 2.070 176 Y HA -0.071 4.485 4.550 0.011 0.000 0.280 176 Y C 1.462 177.126 175.900 -0.393 0.000 1.148 176 Y CA 1.627 59.411 58.100 -0.526 0.000 1.125 176 Y CB -0.747 37.387 38.460 -0.544 0.000 0.975 176 Y HN 0.609 nan 8.280 nan 0.000 0.492 177 A N 1.479 124.049 122.820 -0.417 0.000 2.488 177 A HA 0.258 4.584 4.320 0.010 0.000 0.249 177 A C -2.431 175.283 177.584 0.217 0.000 1.083 177 A CA -1.134 50.914 52.037 0.019 0.000 0.768 177 A CB -0.639 18.528 19.000 0.277 0.000 1.017 177 A HN 0.237 nan 8.150 nan 0.000 0.496 178 P HA 0.235 nan 4.420 nan 0.000 0.271 178 P C -0.632 176.980 177.300 0.520 0.000 1.220 178 P CA -0.029 63.229 63.100 0.264 0.000 0.768 178 P CB 0.834 32.602 31.700 0.112 0.000 0.848 179 V N 3.674 123.846 119.914 0.430 0.000 2.481 179 V HA 0.131 4.258 4.120 0.010 0.000 0.286 179 V C 0.373 176.574 176.094 0.179 0.000 1.042 179 V CA -0.296 62.217 62.300 0.356 0.000 0.928 179 V CB 0.691 32.681 31.823 0.278 0.000 0.986 179 V HN 0.564 nan 8.190 nan 0.000 0.462 180 H N 4.757 123.649 119.070 -0.296 0.000 2.821 180 H HA 0.304 4.865 4.556 0.009 0.000 0.262 180 H C 0.961 176.081 175.328 -0.347 0.000 1.402 180 H CA -0.566 54.934 56.048 -0.913 0.000 1.293 180 H CB 0.465 29.421 29.762 -1.344 0.000 1.533 180 H HN 0.581 nan 8.280 nan 0.000 0.528 181 I N 5.067 125.631 120.570 -0.009 0.000 2.493 181 I HA -0.128 4.048 4.170 0.010 0.000 0.254 181 I C 0.342 176.687 176.117 0.380 0.000 1.160 181 I CA 1.159 62.590 61.300 0.217 0.000 1.445 181 I CB -0.424 37.730 38.000 0.255 0.000 1.086 181 I HN 0.690 nan 8.210 nan 0.000 0.433 182 W N 1.287 122.667 121.300 0.133 0.000 2.826 182 W HA 0.481 5.145 4.660 0.007 0.000 0.410 182 W C -1.405 175.202 176.519 0.147 0.000 1.128 182 W CA -0.728 56.691 57.345 0.124 0.000 1.176 182 W CB 0.570 30.102 29.460 0.120 0.000 1.475 182 W HN 0.053 nan 8.180 nan 0.000 0.588 183 E N -0.703 119.770 120.200 0.456 0.000 2.393 183 E HA 0.288 4.645 4.350 0.010 0.000 0.278 183 E C -0.671 176.170 176.600 0.403 0.000 1.171 183 E CA -0.444 56.083 56.400 0.212 0.000 0.904 183 E CB 1.157 30.901 29.700 0.074 0.000 1.309 183 E HN 0.135 nan 8.360 nan 0.000 0.423 184 S N 0.499 116.370 115.700 0.286 0.000 2.357 184 S HA -0.151 4.325 4.470 0.010 0.000 0.221 184 S C 1.775 176.461 174.600 0.143 0.000 1.031 184 S CA 1.587 59.931 58.200 0.240 0.000 0.982 184 S CB -0.398 62.917 63.200 0.192 0.000 0.853 184 S HN 0.622 nan 8.310 nan 0.000 0.458 185 S N 1.972 117.732 115.700 0.100 0.000 2.507 185 S HA 0.266 4.742 4.470 0.010 0.000 0.235 185 S C 0.803 175.434 174.600 0.051 0.000 0.988 185 S CA 0.267 58.504 58.200 0.061 0.000 0.944 185 S CB -0.512 62.712 63.200 0.040 0.000 0.762 185 S HN 0.501 nan 8.310 nan 0.000 0.526 186 A N 1.108 123.971 122.820 0.072 0.000 2.454 186 A HA 0.514 4.840 4.320 0.010 0.000 0.260 186 A C 1.030 178.646 177.584 0.055 0.000 1.106 186 A CA -0.408 51.664 52.037 0.058 0.000 0.780 186 A CB 0.445 19.500 19.000 0.091 0.000 1.044 186 A HN 0.247 nan 8.150 nan 0.000 0.498 187 V N 3.028 122.958 119.914 0.026 0.000 2.878 187 V HA 0.071 4.197 4.120 0.010 0.000 0.250 187 V C 0.219 176.316 176.094 0.005 0.000 1.075 187 V CA 1.306 63.613 62.300 0.012 0.000 1.096 187 V CB 0.341 32.161 31.823 -0.004 0.000 0.724 187 V HN 0.619 nan 8.190 nan 0.000 0.467 188 V N 0.069 119.989 119.914 0.009 0.000 2.655 188 V HA 0.789 4.916 4.120 0.010 0.000 0.301 188 V C -0.558 175.550 176.094 0.025 0.000 1.082 188 V CA -0.218 62.081 62.300 -0.002 0.000 0.899 188 V CB 1.458 33.264 31.823 -0.028 0.000 1.014 188 V HN 0.201 nan 8.190 nan 0.000 0.429 189 A N 3.786 126.637 122.820 0.053 0.000 2.365 189 A HA 1.043 5.369 4.320 0.010 0.000 0.318 189 A C -0.281 177.367 177.584 0.107 0.000 1.091 189 A CA -0.228 51.882 52.037 0.121 0.000 0.763 189 A CB 1.885 21.024 19.000 0.232 0.000 1.248 189 A HN 1.509 nan 8.150 nan 0.000 0.442 190 S N 0.518 116.297 115.700 0.133 0.000 2.556 190 S HA 0.740 5.216 4.470 0.010 0.000 0.280 190 S C -0.818 173.868 174.600 0.143 0.000 1.141 190 S CA -0.705 57.542 58.200 0.079 0.000 0.883 190 S CB 0.492 63.640 63.200 -0.087 0.000 1.103 190 S HN 1.772 nan 8.310 nan 0.000 0.453 191 F N -0.188 119.840 119.950 0.130 0.000 2.611 191 F HA 0.945 5.478 4.527 0.010 0.000 0.324 191 F C -0.503 175.267 175.800 -0.050 0.000 1.061 191 F CA -0.861 57.124 58.000 -0.025 0.000 0.954 191 F CB 1.517 40.596 39.000 0.132 0.000 1.301 191 F HN 0.868 nan 8.300 nan 0.000 0.482 192 E N 1.101 121.290 120.200 -0.018 0.000 2.335 192 E HA 0.703 5.059 4.350 0.010 0.000 0.280 192 E C -2.016 174.627 176.600 0.071 0.000 0.918 192 E CA -1.025 55.356 56.400 -0.031 0.000 0.765 192 E CB 2.199 31.866 29.700 -0.054 0.000 1.218 192 E HN 1.154 nan 8.360 nan 0.000 0.425 193 A N 2.460 125.381 122.820 0.168 0.000 2.486 193 A HA 0.799 5.125 4.320 0.010 0.000 0.300 193 A C -1.107 176.647 177.584 0.284 0.000 1.048 193 A CA -0.520 51.669 52.037 0.253 0.000 0.696 193 A CB 2.259 21.382 19.000 0.205 0.000 1.278 193 A HN 0.431 nan 8.150 nan 0.000 0.405 194 T N 1.798 116.570 114.554 0.363 0.000 2.952 194 T HA 0.707 5.063 4.350 0.010 0.000 0.305 194 T C -1.093 173.895 174.700 0.479 0.000 1.064 194 T CA -0.207 62.057 62.100 0.273 0.000 1.008 194 T CB 0.827 69.754 68.868 0.098 0.000 1.078 194 T HN 1.151 nan 8.240 nan 0.000 0.459 195 F N -0.712 119.422 119.950 0.306 0.000 2.631 195 F HA 0.806 5.339 4.527 0.010 0.000 0.308 195 F C -0.514 175.438 175.800 0.252 0.000 1.097 195 F CA -1.174 57.031 58.000 0.342 0.000 0.952 195 F CB 1.019 40.221 39.000 0.337 0.000 1.307 195 F HN 0.479 nan 8.300 nan 0.000 0.450 196 T N 1.038 115.862 114.554 0.451 0.000 2.797 196 T HA 0.746 5.102 4.350 0.010 0.000 0.279 196 T C -0.922 173.992 174.700 0.357 0.000 0.991 196 T CA -0.519 61.709 62.100 0.214 0.000 0.979 196 T CB 1.211 70.144 68.868 0.109 0.000 0.943 196 T HN 0.738 nan 8.240 nan 0.000 0.444 197 F N 1.454 121.562 119.950 0.264 0.000 2.556 197 F HA 0.886 5.420 4.527 0.010 0.000 0.327 197 F C -1.309 174.627 175.800 0.227 0.000 1.059 197 F CA -2.044 56.115 58.000 0.264 0.000 0.953 197 F CB 1.210 40.399 39.000 0.316 0.000 1.227 197 F HN 0.513 nan 8.300 nan 0.000 0.478 198 L N 3.814 125.267 121.223 0.384 0.000 2.404 198 L HA 0.665 5.012 4.340 0.010 0.000 0.272 198 L C -1.566 175.505 176.870 0.335 0.000 0.980 198 L CA -1.016 53.994 54.840 0.283 0.000 0.836 198 L CB 1.245 43.410 42.059 0.178 0.000 1.238 198 L HN 0.727 nan 8.230 nan 0.000 0.408 199 I N 5.769 126.561 120.570 0.370 0.000 2.499 199 I HA 0.518 4.695 4.170 0.010 0.000 0.288 199 I C -0.921 175.308 176.117 0.187 0.000 1.048 199 I CA -0.600 60.874 61.300 0.291 0.000 1.062 199 I CB 1.875 40.096 38.000 0.369 0.000 1.238 199 I HN 0.639 nan 8.210 nan 0.000 0.426 200 K N 3.428 123.903 120.400 0.124 0.000 2.542 200 K HA 0.736 5.062 4.320 0.010 0.000 0.259 200 K C -1.431 175.204 176.600 0.057 0.000 0.932 200 K CA -0.729 55.604 56.287 0.076 0.000 0.820 200 K CB 2.403 34.941 32.500 0.063 0.000 1.345 200 K HN 0.388 nan 8.250 nan 0.000 0.432 201 S N 1.095 116.817 115.700 0.035 0.000 2.548 201 S HA 0.539 5.015 4.470 0.010 0.000 0.286 201 S C -1.990 172.617 174.600 0.011 0.000 1.098 201 S CA -1.554 56.662 58.200 0.026 0.000 0.930 201 S CB 1.432 64.646 63.200 0.023 0.000 1.070 201 S HN 0.712 nan 8.310 nan 0.000 0.480 202 P HA 0.107 nan 4.420 nan 0.000 0.220 202 P C -0.018 177.276 177.300 -0.011 0.000 1.154 202 P CA 0.524 63.625 63.100 0.002 0.000 0.830 202 P CB -0.329 31.376 31.700 0.008 0.000 0.803 203 D N 0.411 120.806 120.400 -0.009 0.000 2.414 203 D HA -0.000 4.646 4.640 0.010 0.000 0.259 203 D C 1.569 177.800 176.300 -0.116 0.000 1.269 203 D CA -0.022 53.958 54.000 -0.034 0.000 1.028 203 D CB -0.179 40.643 40.800 0.036 0.000 1.093 203 D HN -0.047 nan 8.370 nan 0.000 0.545 204 S N -1.670 113.886 115.700 -0.241 0.000 2.356 204 S HA -0.162 4.314 4.470 0.010 0.000 0.223 204 S C 0.467 174.786 174.600 -0.468 0.000 1.032 204 S CA 0.732 58.661 58.200 -0.450 0.000 1.005 204 S CB -0.715 62.020 63.200 -0.776 0.000 0.867 204 S HN 0.607 nan 8.310 nan 0.000 0.449 205 H N 2.098 120.978 119.070 -0.317 0.000 2.744 205 H HA 0.560 5.122 4.556 0.010 0.000 0.339 205 H C -2.870 172.307 175.328 -0.251 0.000 1.004 205 H CA -2.589 53.273 56.048 -0.309 0.000 1.257 205 H CB 1.262 30.774 29.762 -0.415 0.000 1.552 205 H HN 0.293 nan 8.280 nan 0.000 0.522 206 P HA 0.441 nan 4.420 nan 0.000 0.274 206 P C -0.677 176.669 177.300 0.076 0.000 1.260 206 P CA -0.349 62.775 63.100 0.040 0.000 0.793 206 P CB 1.300 33.026 31.700 0.044 0.000 1.048 207 A N 0.006 122.877 122.820 0.084 0.000 2.586 207 A HA 0.326 4.652 4.320 0.010 0.000 0.296 207 A C -0.305 177.325 177.584 0.077 0.000 1.040 207 A CA -0.485 51.614 52.037 0.103 0.000 0.701 207 A CB 0.199 19.218 19.000 0.031 0.000 1.277 207 A HN 0.475 nan 8.150 nan 0.000 0.413 208 D N 0.082 120.530 120.400 0.079 0.000 2.473 208 D HA 0.415 5.061 4.640 0.010 0.000 0.230 208 D C 0.754 177.120 176.300 0.109 0.000 1.097 208 D CA 1.468 55.538 54.000 0.116 0.000 0.861 208 D CB 1.466 42.326 40.800 0.101 0.000 1.114 208 D HN 1.524 nan 8.370 nan 0.000 0.500 209 G N 0.754 109.603 108.800 0.082 0.000 2.333 209 G HA2 0.163 4.129 3.960 0.010 0.000 0.330 209 G HA3 0.163 4.129 3.960 0.010 0.000 0.330 209 G C -1.509 173.406 174.900 0.026 0.000 1.465 209 G CA -0.919 44.227 45.100 0.077 0.000 0.996 209 G HN -0.002 nan 8.290 nan 0.000 0.655 210 I N 0.400 120.966 120.570 -0.005 0.000 2.607 210 I HA 0.802 4.978 4.170 0.010 0.000 0.305 210 I C 0.579 176.675 176.117 -0.036 0.000 0.995 210 I CA -0.809 60.459 61.300 -0.053 0.000 1.148 210 I CB 2.006 39.950 38.000 -0.094 0.000 1.323 210 I HN 1.090 nan 8.210 nan 0.000 0.461 211 A N 3.894 126.691 122.820 -0.038 0.000 2.574 211 A HA 0.662 4.988 4.320 0.010 0.000 0.297 211 A C -1.686 175.940 177.584 0.070 0.000 1.062 211 A CA -0.412 51.656 52.037 0.052 0.000 0.686 211 A CB 1.449 20.481 19.000 0.054 0.000 1.285 211 A HN 0.567 nan 8.150 nan 0.000 0.403 212 F N 2.798 122.775 119.950 0.045 0.000 2.427 212 F HA 0.776 5.309 4.527 0.010 0.000 0.346 212 F C -0.874 174.997 175.800 0.119 0.000 1.120 212 F CA -1.210 56.795 58.000 0.009 0.000 1.033 212 F CB 0.890 40.005 39.000 0.192 0.000 1.126 212 F HN 0.627 nan 8.300 nan 0.000 0.462 213 F N 5.617 125.087 119.950 -0.800 0.000 2.603 213 F HA 0.850 5.383 4.527 0.010 0.000 0.317 213 F C -1.860 173.483 175.800 -0.761 0.000 1.066 213 F CA -1.695 55.938 58.000 -0.612 0.000 0.941 213 F CB 1.177 39.953 39.000 -0.374 0.000 1.291 213 F HN 0.285 nan 8.300 nan 0.000 0.472 214 I N 2.372 122.705 120.570 -0.395 0.000 2.509 214 I HA 0.719 4.895 4.170 0.010 0.000 0.293 214 I C -0.695 175.412 176.117 -0.018 0.000 1.020 214 I CA -0.614 60.468 61.300 -0.364 0.000 1.088 214 I CB 2.202 40.044 38.000 -0.264 0.000 1.267 214 I HN 0.929 nan 8.210 nan 0.000 0.430 215 S N 3.247 118.947 115.700 0.000 0.000 2.636 215 S HA 0.399 4.875 4.470 0.010 0.000 0.268 215 S C -1.294 173.344 174.600 0.064 0.000 1.159 215 S CA -1.238 57.024 58.200 0.103 0.000 0.815 215 S CB 1.325 64.669 63.200 0.239 0.000 1.130 215 S HN 0.681 nan 8.310 nan 0.000 0.471 216 N N 1.087 119.826 118.700 0.064 0.000 2.479 216 N HA 0.120 4.866 4.740 0.010 0.000 0.257 216 N C 1.859 177.387 175.510 0.030 0.000 1.232 216 N CA 0.034 53.114 53.050 0.049 0.000 0.920 216 N CB 0.437 38.948 38.487 0.040 0.000 1.105 216 N HN 0.865 nan 8.380 nan 0.000 0.444 217 I N -0.624 119.955 120.570 0.015 0.000 2.121 217 I HA -0.396 3.780 4.170 0.010 0.000 0.243 217 I C 1.058 177.152 176.117 -0.039 0.000 1.047 217 I CA 2.257 63.543 61.300 -0.023 0.000 1.308 217 I CB -0.822 37.141 38.000 -0.061 0.000 1.015 217 I HN 0.507 nan 8.210 nan 0.000 0.410 218 D N 1.166 121.543 120.400 -0.038 0.000 2.324 218 D HA 0.004 4.650 4.640 0.010 0.000 0.235 218 D C 1.026 177.307 176.300 -0.031 0.000 1.095 218 D CA 0.150 54.124 54.000 -0.043 0.000 0.871 218 D CB -0.398 40.374 40.800 -0.046 0.000 0.906 218 D HN 0.363 nan 8.370 nan 0.000 0.522 219 S N -0.155 115.537 115.700 -0.013 0.000 2.596 219 S HA 0.189 4.665 4.470 0.010 0.000 0.298 219 S C -0.103 174.472 174.600 -0.042 0.000 1.255 219 S CA -0.346 57.841 58.200 -0.022 0.000 1.083 219 S CB -0.028 63.181 63.200 0.016 0.000 0.837 219 S HN 0.192 nan 8.310 nan 0.000 0.499 220 S N 4.904 120.563 115.700 -0.069 0.000 2.500 220 S HA 0.456 4.933 4.470 0.010 0.000 0.301 220 S C -0.068 174.465 174.600 -0.112 0.000 1.092 220 S CA -0.787 57.367 58.200 -0.076 0.000 1.030 220 S CB 0.990 64.155 63.200 -0.058 0.000 1.031 220 S HN 0.790 nan 8.310 nan 0.000 0.483 221 I N 4.714 125.209 120.570 -0.127 0.000 3.015 221 I HA -0.030 4.146 4.170 0.010 0.000 0.309 221 I C -1.613 174.432 176.117 -0.120 0.000 1.229 221 I CA -0.688 60.521 61.300 -0.153 0.000 1.430 221 I CB -0.364 37.559 38.000 -0.128 0.000 1.347 221 I HN 0.364 nan 8.210 nan 0.000 0.544 222 P HA 0.068 nan 4.420 nan 0.000 0.271 222 P C -0.556 176.704 177.300 -0.065 0.000 1.218 222 P CA -0.394 62.654 63.100 -0.088 0.000 0.780 222 P CB 0.595 32.242 31.700 -0.088 0.000 0.901 223 S N 0.962 116.635 115.700 -0.045 0.000 2.575 223 S HA 0.268 4.744 4.470 0.010 0.000 0.295 223 S C 1.344 175.926 174.600 -0.030 0.000 1.267 223 S CA 0.590 58.769 58.200 -0.035 0.000 1.074 223 S CB -0.839 62.345 63.200 -0.026 0.000 0.829 223 S HN 0.953 nan 8.310 nan 0.000 0.497 224 G N 2.702 111.483 108.800 -0.031 0.000 2.372 224 G HA2 -0.254 3.712 3.960 0.010 0.000 0.297 224 G HA3 -0.254 3.712 3.960 0.010 0.000 0.297 224 G C 0.336 175.223 174.900 -0.022 0.000 1.005 224 G CA 0.182 45.267 45.100 -0.025 0.000 1.173 224 G HN 1.232 nan 8.290 nan 0.000 0.511 225 S N -1.065 114.614 115.700 -0.035 0.000 2.537 225 S HA 0.477 4.954 4.470 0.010 0.000 0.246 225 S C 1.017 175.597 174.600 -0.032 0.000 1.036 225 S CA 0.504 58.684 58.200 -0.033 0.000 1.041 225 S CB 0.409 63.569 63.200 -0.066 0.000 0.799 225 S HN 1.326 nan 8.310 nan 0.000 0.456 226 T N -1.731 112.808 114.554 -0.025 0.000 2.771 226 T HA 0.704 5.060 4.350 0.010 0.000 0.290 226 T C 1.293 175.992 174.700 -0.002 0.000 1.005 226 T CA 0.096 62.183 62.100 -0.022 0.000 0.944 226 T CB 0.195 69.047 68.868 -0.026 0.000 1.147 226 T HN 1.173 nan 8.240 nan 0.000 0.534 227 G N 1.931 110.733 108.800 0.003 0.000 2.591 227 G HA2 -0.413 3.553 3.960 0.010 0.000 0.298 227 G HA3 -0.413 3.553 3.960 0.010 0.000 0.298 227 G C 0.876 175.813 174.900 0.062 0.000 1.195 227 G CA 1.180 46.296 45.100 0.026 0.000 0.989 227 G HN 1.243 nan 8.290 nan 0.000 0.551 228 R N 0.490 121.041 120.500 0.086 0.000 2.159 228 R HA 0.157 4.503 4.340 0.010 0.000 0.237 228 R C 2.441 178.799 176.300 0.098 0.000 1.131 228 R CA 2.103 58.269 56.100 0.110 0.000 0.982 228 R CB -0.580 29.786 30.300 0.109 0.000 0.868 228 R HN 0.485 nan 8.270 nan 0.000 0.453 229 L N 1.415 122.686 121.223 0.081 0.000 2.627 229 L HA 0.175 4.521 4.340 0.010 0.000 0.233 229 L C 0.451 177.370 176.870 0.081 0.000 1.144 229 L CA 0.058 54.964 54.840 0.109 0.000 0.892 229 L CB -0.386 41.726 42.059 0.089 0.000 1.039 229 L HN 0.253 nan 8.230 nan 0.000 0.442 230 L N 0.503 121.755 121.223 0.048 0.000 4.245 230 L HA -0.340 4.006 4.340 0.010 0.000 0.438 230 L C 1.290 178.108 176.870 -0.087 0.000 1.121 230 L CA 0.561 55.400 54.840 -0.000 0.000 0.984 230 L CB -2.284 39.792 42.059 0.028 0.000 1.873 230 L HN 0.609 nan 8.230 nan 0.000 1.054 231 G N -1.375 107.366 108.800 -0.099 0.000 2.153 231 G HA2 -0.324 3.643 3.960 0.010 0.000 0.252 231 G HA3 -0.324 3.643 3.960 0.010 0.000 0.252 231 G C 0.637 175.350 174.900 -0.311 0.000 0.994 231 G CA 0.591 45.589 45.100 -0.170 0.000 0.698 231 G HN 0.430 nan 8.290 nan 0.000 0.521 232 L N -2.209 118.793 121.223 -0.368 0.000 2.519 232 L HA 0.476 4.822 4.340 0.010 0.000 0.194 232 L C 1.003 177.422 176.870 -0.753 0.000 1.072 232 L CA 0.120 54.523 54.840 -0.728 0.000 0.845 232 L CB 0.075 41.533 42.059 -1.001 0.000 1.138 232 L HN 0.122 nan 8.230 nan 0.000 0.487 233 F N 0.575 120.450 119.950 -0.125 0.000 2.432 233 F HA 0.342 4.875 4.527 0.010 0.000 0.329 233 F C -1.456 174.302 175.800 -0.071 0.000 1.076 233 F CA -2.168 55.779 58.000 -0.088 0.000 1.018 233 F CB 0.166 39.129 39.000 -0.062 0.000 1.201 233 F HN -0.207 nan 8.300 nan 0.000 0.489 234 P HA 0.008 nan 4.420 nan 0.000 0.231 234 P C -0.863 176.468 177.300 0.051 0.000 1.168 234 P CA 0.860 63.990 63.100 0.050 0.000 0.779 234 P CB 0.169 31.888 31.700 0.031 0.000 0.844 235 D N -2.121 118.322 120.400 0.072 0.000 2.609 235 D HA 0.441 5.087 4.640 0.010 0.000 0.239 235 D C -0.650 175.660 176.300 0.018 0.000 1.229 235 D CA -1.059 52.961 54.000 0.034 0.000 0.808 235 D CB 0.419 41.228 40.800 0.015 0.000 1.448 235 D HN -0.156 nan 8.370 nan 0.000 0.433 236 A N 1.076 123.894 122.820 -0.003 0.000 2.734 236 A HA 0.206 4.532 4.320 0.010 0.000 0.279 236 A C -0.047 177.500 177.584 -0.061 0.000 1.386 236 A CA -0.468 51.550 52.037 -0.031 0.000 0.987 236 A CB -1.001 17.993 19.000 -0.011 0.000 1.041 236 A HN 0.432 nan 8.150 nan 0.000 0.569 237 N N 0.000 118.657 118.700 -0.071 0.000 1.763 237 N HA 0.000 4.746 4.740 0.010 0.000 0.220 237 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 237 N CB 0.000 38.457 38.487 -0.049 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667