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 2g4i_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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 D N 0.875 121.258 120.400 -0.027 0.000 2.358 2 D HA 0.529 5.168 4.640 -0.000 0.000 0.244 2 D C -0.174 176.115 176.300 -0.019 0.000 1.163 2 D CA 0.602 54.581 54.000 -0.035 0.000 0.945 2 D CB 0.803 41.555 40.800 -0.081 0.000 1.152 2 D HN 0.421 nan 8.370 nan 0.000 0.451 3 T N 1.336 115.887 114.554 -0.005 0.000 2.758 3 T HA 0.476 4.826 4.350 -0.000 0.000 0.285 3 T C -0.011 174.692 174.700 0.004 0.000 0.981 3 T CA -0.599 61.514 62.100 0.021 0.000 0.965 3 T CB 0.700 69.591 68.868 0.037 0.000 0.927 3 T HN 0.109 nan 8.240 nan 0.000 0.448 4 I N 3.508 124.084 120.570 0.011 0.000 2.498 4 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 4 I C -0.578 175.591 176.117 0.086 0.000 1.032 4 I CA -0.922 60.358 61.300 -0.033 0.000 1.073 4 I CB 2.085 39.866 38.000 -0.364 0.000 1.251 4 I HN 0.334 nan 8.210 nan 0.000 0.426 5 V N 5.397 125.361 119.914 0.083 0.000 2.378 5 V HA 0.781 4.901 4.120 -0.000 0.000 0.288 5 V C 0.123 176.283 176.094 0.110 0.000 1.016 5 V CA -0.431 61.940 62.300 0.118 0.000 0.840 5 V CB 1.605 33.489 31.823 0.101 0.000 0.994 5 V HN 0.884 nan 8.190 nan 0.000 0.431 6 A N 4.593 127.508 122.820 0.158 0.000 2.435 6 A HA 0.901 5.221 4.320 -0.000 0.000 0.304 6 A C -1.041 176.665 177.584 0.204 0.000 1.064 6 A CA -0.614 51.517 52.037 0.157 0.000 0.727 6 A CB 2.080 21.157 19.000 0.128 0.000 1.284 6 A HN 0.571 nan 8.150 nan 0.000 0.415 7 V N 2.498 122.564 119.914 0.253 0.000 2.350 7 V HA 0.336 4.456 4.120 -0.000 0.000 0.276 7 V C -0.019 176.178 176.094 0.171 0.000 1.028 7 V CA -0.351 62.091 62.300 0.237 0.000 0.860 7 V CB 0.999 33.009 31.823 0.311 0.000 0.990 7 V HN 0.979 nan 8.190 nan 0.000 0.453 8 E N 5.942 126.207 120.200 0.108 0.000 2.216 8 E HA 0.613 4.963 4.350 -0.000 0.000 0.279 8 E C -1.109 175.455 176.600 -0.060 0.000 0.997 8 E CA -0.771 55.659 56.400 0.049 0.000 0.817 8 E CB 1.690 31.436 29.700 0.076 0.000 1.096 8 E HN 0.539 nan 8.360 nan 0.000 0.393 9 L N 3.309 124.439 121.223 -0.154 0.000 2.314 9 L HA 0.285 4.625 4.340 -0.000 0.000 0.275 9 L C -0.393 176.451 176.870 -0.043 0.000 1.068 9 L CA -0.717 53.871 54.840 -0.419 0.000 0.894 9 L CB 0.478 42.081 42.059 -0.761 0.000 1.275 9 L HN 0.644 nan 8.230 nan 0.000 0.432 10 D N 1.688 122.094 120.400 0.010 0.000 2.329 10 D HA 0.128 4.768 4.640 -0.000 0.000 0.232 10 D C 1.118 177.448 176.300 0.051 0.000 1.088 10 D CA -0.314 53.661 54.000 -0.043 0.000 0.835 10 D CB 1.823 42.440 40.800 -0.306 0.000 1.078 10 D HN 0.532 nan 8.370 nan 0.000 0.495 11 T N 1.149 115.799 114.554 0.161 0.000 3.054 11 T HA 0.031 4.380 4.350 -0.000 0.000 0.259 11 T C 0.637 175.387 174.700 0.084 0.000 1.092 11 T CA 0.264 62.433 62.100 0.115 0.000 1.121 11 T CB -0.159 68.785 68.868 0.127 0.000 0.912 11 T HN 0.347 nan 8.240 nan 0.000 0.489 12 Y N 3.736 124.037 120.300 0.002 0.000 2.328 12 Y HA 0.476 5.026 4.550 -0.000 0.000 0.337 12 Y C -2.779 173.136 175.900 0.025 0.000 0.966 12 Y CA -3.104 54.986 58.100 -0.015 0.000 1.136 12 Y CB 1.967 40.398 38.460 -0.048 0.000 1.170 12 Y HN -0.025 nan 8.280 nan 0.000 0.470 13 P HA 0.157 nan 4.420 nan 0.000 0.280 13 P C -1.449 175.828 177.300 -0.039 0.000 1.300 13 P CA -0.092 62.953 63.100 -0.091 0.000 0.785 13 P CB 0.329 31.914 31.700 -0.191 0.000 0.874 14 N N 1.629 120.406 118.700 0.128 0.000 2.949 14 N HA 0.094 4.834 4.740 -0.000 0.000 0.243 14 N C 1.396 176.914 175.510 0.014 0.000 1.113 14 N CA -0.294 52.826 53.050 0.118 0.000 0.980 14 N CB 0.354 38.925 38.487 0.139 0.000 1.256 14 N HN 0.354 nan 8.380 nan 0.000 0.508 15 T N -2.381 112.154 114.554 -0.031 0.000 2.962 15 T HA -0.175 4.175 4.350 -0.000 0.000 0.270 15 T C 1.325 175.995 174.700 -0.051 0.000 1.088 15 T CA 0.829 62.886 62.100 -0.072 0.000 1.127 15 T CB -0.105 68.709 68.868 -0.090 0.000 0.883 15 T HN 0.361 nan 8.240 nan 0.000 0.493 16 D N 3.017 123.402 120.400 -0.026 0.000 2.218 16 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 16 D C 1.694 177.976 176.300 -0.030 0.000 0.976 16 D CA 0.977 54.964 54.000 -0.022 0.000 0.853 16 D CB -0.624 40.172 40.800 -0.007 0.000 0.939 16 D HN 0.774 nan 8.370 nan 0.000 0.481 17 I N -4.864 115.688 120.570 -0.030 0.000 3.856 17 I HA 0.600 4.769 4.170 -0.000 0.000 0.333 17 I C 1.160 177.238 176.117 -0.066 0.000 1.525 17 I CA -0.120 61.153 61.300 -0.044 0.000 1.173 17 I CB 0.516 38.494 38.000 -0.037 0.000 1.175 17 I HN 0.043 nan 8.210 nan 0.000 0.424 18 G N 0.549 109.303 108.800 -0.077 0.000 2.176 18 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 18 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 18 G C -0.158 174.647 174.900 -0.159 0.000 0.979 18 G CA 0.152 45.188 45.100 -0.106 0.000 0.641 18 G HN 0.509 nan 8.290 nan 0.000 0.530 19 D N 2.318 122.625 120.400 -0.155 0.000 2.472 19 D HA 0.356 4.996 4.640 -0.000 0.000 0.237 19 D C -1.157 174.925 176.300 -0.363 0.000 1.141 19 D CA -0.479 53.351 54.000 -0.284 0.000 0.875 19 D CB 0.941 41.695 40.800 -0.077 0.000 1.192 19 D HN 0.275 nan 8.370 nan 0.000 0.450 20 P HA 0.016 nan 4.420 nan 0.000 0.274 20 P C -0.051 176.862 177.300 -0.645 0.000 1.260 20 P CA -0.311 62.389 63.100 -0.667 0.000 0.793 20 P CB 0.378 31.486 31.700 -0.986 0.000 1.048 21 S N -1.030 114.282 115.700 -0.646 0.000 2.767 21 S HA 0.219 4.689 4.470 -0.000 0.000 0.253 21 S C -0.109 174.378 174.600 -0.188 0.000 1.082 21 S CA -0.302 57.702 58.200 -0.327 0.000 1.148 21 S CB -1.555 61.555 63.200 -0.150 0.000 0.808 21 S HN 0.472 nan 8.310 nan 0.000 0.466 22 Y N -3.851 116.471 120.300 0.036 0.000 2.638 22 Y HA 0.750 5.300 4.550 -0.000 0.000 0.335 22 Y C -3.477 172.530 175.900 0.178 0.000 1.155 22 Y CA -3.528 54.606 58.100 0.057 0.000 1.046 22 Y CB -0.314 38.180 38.460 0.056 0.000 1.303 22 Y HN -0.166 nan 8.280 nan 0.000 0.460 23 P HA 0.133 nan 4.420 nan 0.000 0.266 23 P C -0.915 176.697 177.300 0.521 0.000 1.195 23 P CA 0.797 64.025 63.100 0.213 0.000 0.768 23 P CB 0.178 31.814 31.700 -0.106 0.000 0.838 24 H N 1.192 120.596 119.070 0.557 0.000 3.046 24 H HA 0.478 5.034 4.556 -0.000 0.000 0.361 24 H C -0.738 174.809 175.328 0.364 0.000 1.235 24 H CA -1.171 55.172 56.048 0.492 0.000 1.146 24 H CB 0.699 30.662 29.762 0.335 0.000 1.859 24 H HN 0.282 nan 8.280 nan 0.000 0.548 25 I N -0.015 120.726 120.570 0.286 0.000 2.385 25 I HA 0.795 4.965 4.170 -0.000 0.000 0.294 25 I C 0.083 176.309 176.117 0.181 0.000 0.988 25 I CA -0.630 60.708 61.300 0.063 0.000 1.265 25 I CB 1.750 39.684 38.000 -0.109 0.000 1.388 25 I HN 0.697 nan 8.210 nan 0.000 0.480 26 G N 5.709 114.598 108.800 0.148 0.000 2.574 26 G HA2 0.737 4.697 3.960 -0.000 0.000 0.299 26 G HA3 0.737 4.697 3.960 -0.000 0.000 0.299 26 G C -1.253 173.713 174.900 0.110 0.000 1.298 26 G CA -0.868 44.320 45.100 0.148 0.000 0.952 26 G HN 0.636 nan 8.290 nan 0.000 0.477 27 I N 1.258 121.875 120.570 0.077 0.000 2.382 27 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 27 I C -1.152 174.983 176.117 0.031 0.000 1.002 27 I CA -0.708 60.647 61.300 0.092 0.000 1.135 27 I CB 2.021 40.100 38.000 0.131 0.000 1.288 27 I HN 0.184 nan 8.210 nan 0.000 0.448 28 D N 7.856 128.313 120.400 0.096 0.000 2.414 28 D HA 0.371 5.011 4.640 -0.000 0.000 0.232 28 D C -0.363 176.024 176.300 0.144 0.000 1.070 28 D CA -0.205 53.850 54.000 0.092 0.000 0.839 28 D CB 1.900 42.812 40.800 0.187 0.000 1.079 28 D HN 0.154 nan 8.370 nan 0.000 0.521 29 I N 2.608 123.229 120.570 0.085 0.000 2.347 29 I HA 0.127 4.297 4.170 -0.000 0.000 0.283 29 I C 0.945 177.135 176.117 0.121 0.000 1.058 29 I CA -0.491 60.888 61.300 0.131 0.000 1.202 29 I CB 0.333 38.426 38.000 0.155 0.000 1.386 29 I HN 0.405 nan 8.210 nan 0.000 0.475 30 K N 1.840 122.370 120.400 0.218 0.000 3.193 30 K HA -0.205 4.115 4.320 -0.000 0.000 0.294 30 K C 0.271 176.956 176.600 0.142 0.000 1.185 30 K CA 0.957 57.402 56.287 0.263 0.000 0.866 30 K CB -1.006 31.581 32.500 0.144 0.000 1.227 30 K HN 0.637 nan 8.250 nan 0.000 0.467 31 S N -0.765 114.843 115.700 -0.153 0.000 2.535 31 S HA 0.309 4.779 4.470 -0.000 0.000 0.272 31 S C 0.241 174.254 174.600 -0.978 0.000 1.149 31 S CA -0.360 57.431 58.200 -0.683 0.000 0.888 31 S CB 2.336 65.348 63.200 -0.314 0.000 1.110 31 S HN 0.076 nan 8.310 nan 0.000 0.463 32 V N 4.088 123.225 119.914 -1.294 0.000 2.913 32 V HA 0.152 4.272 4.120 -0.000 0.000 0.260 32 V C 0.994 176.930 176.094 -0.264 0.000 1.098 32 V CA 1.183 63.094 62.300 -0.649 0.000 1.121 32 V CB -0.549 31.032 31.823 -0.402 0.000 0.714 32 V HN 0.718 nan 8.190 nan 0.000 0.487 33 R N 1.750 122.088 120.500 -0.270 0.000 2.893 33 R HA 0.211 4.551 4.340 -0.000 0.000 0.243 33 R C 0.507 176.716 176.300 -0.153 0.000 1.481 33 R CA -0.033 55.966 56.100 -0.168 0.000 1.250 33 R CB -0.090 30.116 30.300 -0.157 0.000 1.213 33 R HN 0.363 nan 8.270 nan 0.000 0.609 34 S N 2.536 118.172 115.700 -0.107 0.000 2.643 34 S HA -0.079 4.391 4.470 -0.000 0.000 0.310 34 S C 1.316 175.818 174.600 -0.165 0.000 1.253 34 S CA 0.193 58.335 58.200 -0.097 0.000 1.047 34 S CB 0.509 63.693 63.200 -0.027 0.000 0.767 34 S HN 0.413 nan 8.310 nan 0.000 0.498 35 K N 1.330 121.570 120.400 -0.268 0.000 2.296 35 K HA 0.128 4.448 4.320 -0.000 0.000 0.200 35 K C 0.513 176.888 176.600 -0.375 0.000 1.048 35 K CA 0.847 56.863 56.287 -0.451 0.000 0.966 35 K CB -0.049 31.852 32.500 -0.998 0.000 0.754 35 K HN 0.496 nan 8.250 nan 0.000 0.466 36 K N 0.007 120.267 120.400 -0.233 0.000 2.562 36 K HA 0.215 4.535 4.320 -0.000 0.000 0.267 36 K C -1.443 175.157 176.600 -0.001 0.000 0.938 36 K CA -0.382 55.861 56.287 -0.074 0.000 0.840 36 K CB 1.672 34.176 32.500 0.006 0.000 1.390 36 K HN 0.022 nan 8.250 nan 0.000 0.428 37 T N -0.535 114.043 114.554 0.040 0.000 2.864 37 T HA 0.915 5.265 4.350 -0.000 0.000 0.299 37 T C -1.213 173.573 174.700 0.144 0.000 1.166 37 T CA -0.782 61.378 62.100 0.101 0.000 1.007 37 T CB 1.739 70.637 68.868 0.050 0.000 1.219 37 T HN 0.680 nan 8.240 nan 0.000 0.506 38 A N 1.235 124.178 122.820 0.204 0.000 2.449 38 A HA 0.754 5.074 4.320 -0.000 0.000 0.302 38 A C -0.301 177.472 177.584 0.314 0.000 1.048 38 A CA -1.046 51.117 52.037 0.209 0.000 0.708 38 A CB 1.482 20.569 19.000 0.145 0.000 1.274 38 A HN 1.093 nan 8.150 nan 0.000 0.410 39 K N 0.912 121.462 120.400 0.252 0.000 2.511 39 K HA 0.103 4.423 4.320 -0.000 0.000 0.280 39 K C -0.992 175.764 176.600 0.261 0.000 1.008 39 K CA 0.449 56.810 56.287 0.124 0.000 1.050 39 K CB 0.319 32.543 32.500 -0.460 0.000 0.889 39 K HN 0.642 nan 8.250 nan 0.000 0.484 40 W N 4.707 126.078 121.300 0.118 0.000 2.538 40 W HA 0.327 4.987 4.660 -0.000 0.000 0.322 40 W C -1.306 175.278 176.519 0.109 0.000 1.028 40 W CA -1.237 56.180 57.345 0.119 0.000 1.228 40 W CB 0.608 30.149 29.460 0.136 0.000 1.356 40 W HN 0.583 nan 8.180 nan 0.000 0.452 41 N N 6.201 124.948 118.700 0.079 0.000 3.188 41 N HA 0.073 4.813 4.740 -0.000 0.000 0.279 41 N C 0.489 175.853 175.510 -0.243 0.000 1.213 41 N CA -0.330 52.665 53.050 -0.091 0.000 1.138 41 N CB 0.297 38.791 38.487 0.012 0.000 1.417 41 N HN 0.274 nan 8.380 nan 0.000 0.526 42 M N 1.532 120.689 119.600 -0.739 0.000 2.255 42 M HA -0.088 4.392 4.480 -0.000 0.000 0.356 42 M C -0.445 175.613 176.300 -0.403 0.000 1.338 42 M CA 1.059 55.862 55.300 -0.828 0.000 0.962 42 M CB 0.158 32.102 32.600 -1.093 0.000 1.877 42 M HN 0.428 nan 8.290 nan 0.000 0.463 43 Q N 4.170 123.701 119.800 -0.448 0.000 2.348 43 Q HA 0.277 4.617 4.340 -0.000 0.000 0.265 43 Q C -0.382 175.448 176.000 -0.283 0.000 0.998 43 Q CA -0.504 54.981 55.803 -0.529 0.000 0.831 43 Q CB 1.288 29.447 28.738 -0.966 0.000 1.251 43 Q HN 0.608 nan 8.270 nan 0.000 0.456 44 N N 1.269 119.867 118.700 -0.170 0.000 2.452 44 N HA 0.009 4.749 4.740 -0.000 0.000 0.266 44 N C 0.655 176.138 175.510 -0.045 0.000 1.209 44 N CA 1.293 54.302 53.050 -0.068 0.000 0.929 44 N CB 0.613 39.065 38.487 -0.060 0.000 1.063 44 N HN 0.959 nan 8.380 nan 0.000 0.472 45 G N 2.510 111.322 108.800 0.021 0.000 2.168 45 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.263 45 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.263 45 G C 0.186 175.099 174.900 0.023 0.000 0.977 45 G CA 0.250 45.370 45.100 0.032 0.000 0.659 45 G HN 0.624 nan 8.290 nan 0.000 0.533 46 K N 0.126 120.527 120.400 0.002 0.000 2.138 46 K HA 0.568 4.888 4.320 -0.000 0.000 0.263 46 K C 0.434 177.128 176.600 0.158 0.000 0.965 46 K CA -0.744 55.552 56.287 0.014 0.000 0.868 46 K CB 1.627 34.034 32.500 -0.156 0.000 1.083 46 K HN -0.021 nan 8.250 nan 0.000 0.443 47 V N 2.901 122.875 119.914 0.100 0.000 2.470 47 V HA 0.217 4.336 4.120 -0.000 0.000 0.276 47 V C 0.788 176.814 176.094 -0.112 0.000 1.040 47 V CA -0.110 62.178 62.300 -0.019 0.000 1.008 47 V CB 0.845 32.654 31.823 -0.023 0.000 0.990 47 V HN 0.923 nan 8.190 nan 0.000 0.477 48 G N 3.420 111.772 108.800 -0.747 0.000 2.597 48 G HA2 0.712 4.671 3.960 -0.000 0.000 0.317 48 G HA3 0.712 4.671 3.960 -0.000 0.000 0.317 48 G C -0.767 173.378 174.900 -1.258 0.000 1.230 48 G CA -0.504 43.822 45.100 -1.291 0.000 0.996 48 G HN 0.572 nan 8.290 nan 0.000 0.490 49 T N -0.003 114.148 114.554 -0.672 0.000 2.937 49 T HA 0.633 4.983 4.350 -0.000 0.000 0.297 49 T C -0.212 174.255 174.700 -0.388 0.000 0.991 49 T CA -0.131 61.715 62.100 -0.423 0.000 0.990 49 T CB 1.502 70.164 68.868 -0.343 0.000 0.991 49 T HN 0.925 nan 8.240 nan 0.000 0.440 50 A N 3.173 125.641 122.820 -0.586 0.000 2.312 50 A HA 0.773 5.093 4.320 -0.000 0.000 0.326 50 A C -0.715 176.488 177.584 -0.634 0.000 1.172 50 A CA -0.672 50.970 52.037 -0.658 0.000 0.821 50 A CB 0.641 19.037 19.000 -1.008 0.000 1.166 50 A HN 0.883 nan 8.150 nan 0.000 0.493 51 H N 1.464 120.447 119.070 -0.145 0.000 2.689 51 H HA 0.509 5.065 4.556 -0.000 0.000 0.346 51 H C -1.456 173.872 175.328 -0.000 0.000 1.037 51 H CA -0.319 55.694 56.048 -0.058 0.000 1.234 51 H CB 1.568 31.302 29.762 -0.045 0.000 1.572 51 H HN 0.489 nan 8.280 nan 0.000 0.524 52 I N 4.471 125.137 120.570 0.161 0.000 2.509 52 I HA 0.376 4.546 4.170 -0.000 0.000 0.293 52 I C 0.218 176.454 176.117 0.198 0.000 1.020 52 I CA -0.608 60.820 61.300 0.214 0.000 1.088 52 I CB 1.907 40.094 38.000 0.313 0.000 1.267 52 I HN 0.452 nan 8.210 nan 0.000 0.430 53 I N 2.650 123.308 120.570 0.146 0.000 2.894 53 I HA 0.753 4.923 4.170 -0.000 0.000 0.302 53 I C -1.758 174.313 176.117 -0.077 0.000 1.188 53 I CA -0.994 60.307 61.300 0.001 0.000 1.014 53 I CB 2.562 40.538 38.000 -0.040 0.000 1.242 53 I HN 0.621 nan 8.210 nan 0.000 0.430 54 Y N 3.795 123.778 120.300 -0.528 0.000 2.565 54 Y HA 0.565 5.115 4.550 -0.000 0.000 0.330 54 Y C -1.876 173.743 175.900 -0.468 0.000 1.150 54 Y CA -0.597 57.166 58.100 -0.562 0.000 1.055 54 Y CB 1.977 39.892 38.460 -0.909 0.000 1.337 54 Y HN 0.994 nan 8.280 nan 0.000 0.457 55 N N -0.183 117.826 118.700 -1.150 0.000 2.494 55 N HA 0.388 5.128 4.740 -0.000 0.000 0.270 55 N C -0.742 174.132 175.510 -1.060 0.000 1.285 55 N CA -0.292 52.245 53.050 -0.854 0.000 0.812 55 N CB 1.830 40.075 38.487 -0.402 0.000 1.557 55 N HN 0.424 nan 8.380 nan 0.000 0.487 56 S N -0.593 114.838 115.700 -0.449 0.000 2.527 56 S HA 0.001 4.471 4.470 -0.000 0.000 0.222 56 S C 1.279 175.795 174.600 -0.140 0.000 0.985 56 S CA 0.391 58.484 58.200 -0.179 0.000 0.921 56 S CB -0.370 62.854 63.200 0.040 0.000 0.772 56 S HN 0.366 nan 8.310 nan 0.000 0.529 57 V N 2.858 122.667 119.914 -0.175 0.000 2.255 57 V HA -0.116 4.004 4.120 -0.000 0.000 0.243 57 V C 2.268 178.284 176.094 -0.131 0.000 1.038 57 V CA 2.083 64.310 62.300 -0.122 0.000 1.008 57 V CB -0.644 31.111 31.823 -0.113 0.000 0.645 57 V HN 0.442 nan 8.190 nan 0.000 0.449 58 D N -0.391 119.897 120.400 -0.186 0.000 2.234 58 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 58 D C 0.814 177.017 176.300 -0.163 0.000 0.962 58 D CA 0.294 54.197 54.000 -0.162 0.000 0.855 58 D CB -0.203 40.494 40.800 -0.172 0.000 0.951 58 D HN 0.456 nan 8.370 nan 0.000 0.500 59 K N 0.244 120.487 120.400 -0.262 0.000 3.419 59 K HA -0.231 4.089 4.320 -0.000 0.000 0.272 59 K C 0.044 176.646 176.600 0.004 0.000 0.973 59 K CA 0.268 56.487 56.287 -0.114 0.000 0.749 59 K CB -1.285 31.230 32.500 0.023 0.000 1.403 59 K HN 0.106 nan 8.250 nan 0.000 0.456 60 R N 1.484 121.942 120.500 -0.071 0.000 2.502 60 R HA 0.291 4.631 4.340 -0.000 0.000 0.298 60 R C -1.331 175.093 176.300 0.207 0.000 1.018 60 R CA -0.935 55.197 56.100 0.054 0.000 0.899 60 R CB 0.859 31.142 30.300 -0.029 0.000 1.181 60 R HN 0.152 nan 8.270 nan 0.000 0.444 61 L N 3.563 124.991 121.223 0.341 0.000 2.283 61 L HA 0.404 4.744 4.340 -0.000 0.000 0.287 61 L C -0.978 176.030 176.870 0.229 0.000 1.073 61 L CA 0.610 55.649 54.840 0.331 0.000 0.822 61 L CB 1.136 43.387 42.059 0.321 0.000 1.186 61 L HN 0.575 nan 8.230 nan 0.000 0.436 62 S N 3.371 119.174 115.700 0.172 0.000 2.607 62 S HA 0.973 5.443 4.470 -0.000 0.000 0.303 62 S C -0.597 174.091 174.600 0.146 0.000 1.086 62 S CA -0.418 57.863 58.200 0.136 0.000 0.995 62 S CB 1.859 65.105 63.200 0.077 0.000 1.084 62 S HN 0.868 nan 8.310 nan 0.000 0.507 63 A N 1.147 124.040 122.820 0.121 0.000 2.549 63 A HA 0.818 5.138 4.320 -0.000 0.000 0.297 63 A C -1.458 176.164 177.584 0.063 0.000 1.061 63 A CA -0.644 51.457 52.037 0.105 0.000 0.690 63 A CB 1.270 20.336 19.000 0.111 0.000 1.287 63 A HN 0.609 nan 8.150 nan 0.000 0.402 64 V N 0.800 120.747 119.914 0.055 0.000 2.789 64 V HA 0.760 4.879 4.120 -0.000 0.000 0.311 64 V C -0.714 175.360 176.094 -0.033 0.000 1.073 64 V CA -0.682 61.640 62.300 0.037 0.000 0.921 64 V CB 1.666 33.539 31.823 0.084 0.000 1.009 64 V HN 1.063 nan 8.190 nan 0.000 0.426 65 V N 3.825 123.689 119.914 -0.083 0.000 2.709 65 V HA 0.942 5.062 4.120 -0.000 0.000 0.308 65 V C -0.379 175.676 176.094 -0.065 0.000 1.062 65 V CA 0.213 62.412 62.300 -0.169 0.000 0.901 65 V CB 2.260 33.823 31.823 -0.433 0.000 1.003 65 V HN 1.204 nan 8.190 nan 0.000 0.425 66 S N 5.364 120.997 115.700 -0.112 0.000 2.579 66 S HA 0.797 5.267 4.470 -0.000 0.000 0.272 66 S C -1.648 172.800 174.600 -0.254 0.000 1.141 66 S CA -0.667 57.495 58.200 -0.064 0.000 0.843 66 S CB 1.813 65.029 63.200 0.026 0.000 1.122 66 S HN 0.629 nan 8.310 nan 0.000 0.468 67 Y N 0.367 120.722 120.300 0.092 0.000 2.509 67 Y HA 0.641 5.191 4.550 -0.000 0.000 0.341 67 Y C -2.458 173.460 175.900 0.030 0.000 1.038 67 Y CA -2.235 55.888 58.100 0.038 0.000 1.089 67 Y CB 1.196 39.693 38.460 0.061 0.000 1.241 67 Y HN 0.490 nan 8.280 nan 0.000 0.468 68 P HA 0.045 nan 4.420 nan 0.000 0.268 68 P C -0.306 177.055 177.300 0.101 0.000 1.208 68 P CA 0.389 63.550 63.100 0.102 0.000 0.777 68 P CB 0.395 32.138 31.700 0.072 0.000 0.875 69 N N -2.134 116.609 118.700 0.072 0.000 2.828 69 N HA -0.193 4.546 4.740 -0.000 0.000 0.248 69 N C -0.269 175.280 175.510 0.065 0.000 1.044 69 N CA 1.645 54.728 53.050 0.055 0.000 0.851 69 N CB -1.796 36.714 38.487 0.038 0.000 1.136 69 N HN 0.623 nan 8.380 nan 0.000 0.572 70 A N -0.298 122.581 122.820 0.098 0.000 2.414 70 A HA 0.560 4.880 4.320 -0.000 0.000 0.306 70 A C -0.438 177.215 177.584 0.116 0.000 1.054 70 A CA -0.682 51.426 52.037 0.119 0.000 0.724 70 A CB 1.546 20.665 19.000 0.198 0.000 1.267 70 A HN 0.022 nan 8.150 nan 0.000 0.418 71 D N 1.227 121.688 120.400 0.101 0.000 2.382 71 D HA 0.301 4.941 4.640 -0.000 0.000 0.240 71 D C 0.346 176.720 176.300 0.124 0.000 1.146 71 D CA 0.732 54.787 54.000 0.092 0.000 0.897 71 D CB 0.954 41.797 40.800 0.072 0.000 1.197 71 D HN 0.393 nan 8.370 nan 0.000 0.432 72 S N -0.112 115.649 115.700 0.101 0.000 2.632 72 S HA 0.589 5.058 4.470 -0.000 0.000 0.271 72 S C -0.026 174.642 174.600 0.114 0.000 1.260 72 S CA -0.834 57.430 58.200 0.106 0.000 1.010 72 S CB 1.595 64.839 63.200 0.072 0.000 0.965 72 S HN 0.531 nan 8.310 nan 0.000 0.534 73 A N 1.353 124.245 122.820 0.120 0.000 2.324 73 A HA 0.755 5.075 4.320 -0.000 0.000 0.330 73 A C -0.055 177.564 177.584 0.059 0.000 1.165 73 A CA -0.546 51.558 52.037 0.111 0.000 0.813 73 A CB 1.259 20.365 19.000 0.177 0.000 1.197 73 A HN 0.619 nan 8.150 nan 0.000 0.484 74 T N 0.366 114.959 114.554 0.065 0.000 2.906 74 T HA 0.649 4.999 4.350 -0.000 0.000 0.295 74 T C -1.574 173.169 174.700 0.072 0.000 1.061 74 T CA -0.344 61.790 62.100 0.056 0.000 1.000 74 T CB 1.372 70.271 68.868 0.052 0.000 1.103 74 T HN 1.401 nan 8.240 nan 0.000 0.486 75 V N 2.392 122.352 119.914 0.077 0.000 2.969 75 V HA 0.789 4.909 4.120 -0.000 0.000 0.304 75 V C -1.412 174.752 176.094 0.116 0.000 1.192 75 V CA -0.343 62.016 62.300 0.098 0.000 0.962 75 V CB 2.562 34.447 31.823 0.104 0.000 1.045 75 V HN 0.980 nan 8.190 nan 0.000 0.428 76 S N 4.744 120.526 115.700 0.137 0.000 2.540 76 S HA 0.732 5.202 4.470 -0.000 0.000 0.275 76 S C -1.970 172.781 174.600 0.251 0.000 1.123 76 S CA -0.426 57.871 58.200 0.161 0.000 0.907 76 S CB 1.763 65.028 63.200 0.108 0.000 1.081 76 S HN 0.797 nan 8.310 nan 0.000 0.476 77 Y N 1.694 122.049 120.300 0.092 0.000 2.373 77 Y HA 0.377 4.927 4.550 -0.000 0.000 0.336 77 Y C -1.164 174.795 175.900 0.098 0.000 0.979 77 Y CA -1.255 56.898 58.100 0.088 0.000 1.080 77 Y CB 1.025 39.541 38.460 0.092 0.000 1.190 77 Y HN 0.532 nan 8.280 nan 0.000 0.446 78 D N 4.586 124.723 120.400 -0.440 0.000 2.382 78 D HA 0.335 4.975 4.640 -0.000 0.000 0.259 78 D C -0.983 174.949 176.300 -0.614 0.000 1.224 78 D CA 0.899 54.658 54.000 -0.402 0.000 0.894 78 D CB 1.152 41.775 40.800 -0.295 0.000 1.127 78 D HN 0.349 nan 8.370 nan 0.000 0.487 79 V N 3.156 122.953 119.914 -0.196 0.000 2.823 79 V HA 0.090 4.210 4.120 -0.000 0.000 0.296 79 V C -1.591 174.579 176.094 0.128 0.000 1.250 79 V CA -0.913 61.358 62.300 -0.048 0.000 0.939 79 V CB 2.349 34.222 31.823 0.084 0.000 1.062 79 V HN 0.335 nan 8.190 nan 0.000 0.433 80 D N 5.602 126.062 120.400 0.100 0.000 2.374 80 D HA 0.259 4.899 4.640 -0.000 0.000 0.240 80 D C 1.161 177.538 176.300 0.127 0.000 1.229 80 D CA 0.026 54.119 54.000 0.154 0.000 0.895 80 D CB 1.275 42.130 40.800 0.092 0.000 1.046 80 D HN 0.619 nan 8.370 nan 0.000 0.498 81 L N 2.648 123.946 121.223 0.126 0.000 2.275 81 L HA -0.111 4.229 4.340 -0.000 0.000 0.215 81 L C 1.438 178.345 176.870 0.062 0.000 1.119 81 L CA 0.563 55.407 54.840 0.005 0.000 0.790 81 L CB -0.002 41.912 42.059 -0.242 0.000 0.919 81 L HN 0.297 nan 8.230 nan 0.000 0.443 82 D N 0.009 120.472 120.400 0.106 0.000 2.264 82 D HA -0.116 4.523 4.640 -0.000 0.000 0.208 82 D C 1.618 177.911 176.300 -0.012 0.000 0.966 82 D CA 0.779 54.811 54.000 0.052 0.000 0.864 82 D CB -0.071 40.768 40.800 0.065 0.000 0.933 82 D HN 0.267 nan 8.370 nan 0.000 0.499 83 N N -0.575 118.135 118.700 0.017 0.000 2.412 83 N HA -0.011 4.729 4.740 -0.000 0.000 0.184 83 N C 1.398 176.919 175.510 0.018 0.000 1.101 83 N CA 0.137 53.190 53.050 0.004 0.000 0.881 83 N CB 0.851 39.348 38.487 0.018 0.000 0.969 83 N HN 0.110 nan 8.380 nan 0.000 0.459 84 V N -0.240 119.693 119.914 0.033 0.000 2.854 84 V HA 0.248 4.368 4.120 -0.000 0.000 0.236 84 V C 0.833 176.952 176.094 0.042 0.000 1.157 84 V CA 0.317 62.645 62.300 0.047 0.000 1.187 84 V CB 0.412 32.276 31.823 0.068 0.000 0.949 84 V HN 0.004 nan 8.190 nan 0.000 0.488 85 L N 1.923 123.172 121.223 0.043 0.000 2.375 85 L HA 0.436 4.776 4.340 -0.000 0.000 0.268 85 L C -2.128 174.770 176.870 0.048 0.000 1.058 85 L CA -1.702 53.168 54.840 0.050 0.000 0.803 85 L CB 1.026 43.119 42.059 0.058 0.000 1.212 85 L HN 0.153 nan 8.230 nan 0.000 0.451 86 P HA 0.034 nan 4.420 nan 0.000 0.274 86 P C -0.097 177.276 177.300 0.122 0.000 1.256 86 P CA -0.433 62.717 63.100 0.085 0.000 0.795 86 P CB 0.488 32.255 31.700 0.112 0.000 1.038 87 E N -0.420 119.875 120.200 0.157 0.000 2.208 87 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 87 E C -0.409 176.242 176.600 0.087 0.000 0.988 87 E CA 0.553 57.068 56.400 0.192 0.000 0.828 87 E CB -0.180 29.733 29.700 0.355 0.000 0.763 87 E HN 0.373 nan 8.360 nan 0.000 0.478 88 W N 1.410 122.848 121.300 0.229 0.000 2.478 88 W HA 0.440 5.100 4.660 -0.000 0.000 0.318 88 W C -0.383 176.192 176.519 0.093 0.000 1.062 88 W CA -0.865 56.576 57.345 0.159 0.000 1.210 88 W CB 1.799 31.301 29.460 0.069 0.000 1.325 88 W HN -0.075 nan 8.180 nan 0.000 0.496 89 V N 0.658 120.756 119.914 0.307 0.000 3.158 89 V HA 0.713 4.832 4.120 -0.000 0.000 0.311 89 V C -0.723 175.441 176.094 0.117 0.000 1.181 89 V CA -1.841 60.553 62.300 0.157 0.000 1.054 89 V CB 2.163 34.032 31.823 0.077 0.000 1.085 89 V HN 0.559 nan 8.190 nan 0.000 0.446 90 R N 0.196 120.707 120.500 0.019 0.000 2.740 90 R HA 0.839 5.179 4.340 -0.000 0.000 0.282 90 R C -0.926 175.259 176.300 -0.190 0.000 0.969 90 R CA -0.557 55.519 56.100 -0.041 0.000 0.918 90 R CB 2.227 32.504 30.300 -0.038 0.000 1.175 90 R HN 1.014 nan 8.270 nan 0.000 0.464 91 V N -0.795 118.986 119.914 -0.221 0.000 2.769 91 V HA 1.030 5.150 4.120 -0.000 0.000 0.312 91 V C -0.041 175.901 176.094 -0.254 0.000 1.058 91 V CA -0.398 61.664 62.300 -0.397 0.000 0.952 91 V CB 1.702 33.273 31.823 -0.420 0.000 1.019 91 V HN 0.883 nan 8.190 nan 0.000 0.445 92 G N 1.887 110.292 108.800 -0.658 0.000 2.559 92 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 92 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 92 G C -1.923 172.530 174.900 -0.746 0.000 1.424 92 G CA -1.029 43.699 45.100 -0.621 0.000 0.786 92 G HN 0.906 nan 8.290 nan 0.000 0.485 93 L N 0.540 121.424 121.223 -0.565 0.000 2.346 93 L HA 0.791 5.130 4.340 -0.000 0.000 0.274 93 L C 0.110 176.954 176.870 -0.044 0.000 1.007 93 L CA -0.881 53.709 54.840 -0.417 0.000 0.818 93 L CB 2.108 43.645 42.059 -0.870 0.000 1.284 93 L HN 0.549 nan 8.230 nan 0.000 0.424 94 S N 1.226 116.901 115.700 -0.043 0.000 2.570 94 S HA 0.956 5.426 4.470 -0.000 0.000 0.286 94 S C -1.132 173.378 174.600 -0.149 0.000 1.099 94 S CA -0.212 57.917 58.200 -0.119 0.000 0.913 94 S CB 2.025 65.040 63.200 -0.309 0.000 1.085 94 S HN 0.797 nan 8.310 nan 0.000 0.480 95 A N 1.604 124.348 122.820 -0.128 0.000 2.610 95 A HA 0.909 5.229 4.320 -0.000 0.000 0.291 95 A C -0.872 176.671 177.584 -0.068 0.000 1.086 95 A CA -0.375 51.609 52.037 -0.088 0.000 0.677 95 A CB 1.258 20.213 19.000 -0.074 0.000 1.278 95 A HN 1.658 nan 8.150 nan 0.000 0.414 96 S N -0.761 114.917 115.700 -0.036 0.000 2.565 96 S HA 0.884 5.353 4.470 -0.000 0.000 0.269 96 S C -0.443 174.158 174.600 0.001 0.000 1.153 96 S CA 0.136 58.321 58.200 -0.025 0.000 0.835 96 S CB 1.337 64.518 63.200 -0.031 0.000 1.122 96 S HN 2.189 nan 8.310 nan 0.000 0.462 97 T N -1.624 112.929 114.554 -0.001 0.000 2.888 97 T HA 0.955 5.305 4.350 -0.000 0.000 0.288 97 T C 0.412 175.108 174.700 -0.007 0.000 1.063 97 T CA -0.230 61.877 62.100 0.011 0.000 1.010 97 T CB 1.257 70.136 68.868 0.019 0.000 1.214 97 T HN 1.420 nan 8.240 nan 0.000 0.533 98 G N -0.458 108.337 108.800 -0.007 0.000 3.265 98 G HA2 0.451 4.411 3.960 -0.000 0.000 0.171 98 G HA3 0.451 4.411 3.960 -0.000 0.000 0.171 98 G C 0.503 175.379 174.900 -0.041 0.000 1.110 98 G CA -0.718 44.366 45.100 -0.028 0.000 0.855 98 G HN 0.706 nan 8.290 nan 0.000 0.658 99 L N -0.211 120.976 121.223 -0.060 0.000 2.201 99 L HA 0.129 4.469 4.340 -0.000 0.000 0.212 99 L C 0.505 177.206 176.870 -0.281 0.000 1.105 99 L CA 0.786 55.533 54.840 -0.155 0.000 0.775 99 L CB -0.353 41.602 42.059 -0.174 0.000 0.913 99 L HN 0.229 nan 8.230 nan 0.000 0.440 100 Y N 0.307 120.536 120.300 -0.119 0.000 2.453 100 Y HA 0.456 5.006 4.550 -0.000 0.000 0.326 100 Y C 0.394 176.278 175.900 -0.027 0.000 1.186 100 Y CA -0.934 57.133 58.100 -0.056 0.000 1.200 100 Y CB 1.055 39.476 38.460 -0.065 0.000 1.247 100 Y HN -0.113 nan 8.280 nan 0.000 0.482 101 K N 0.730 121.231 120.400 0.169 0.000 2.548 101 K HA 0.679 4.999 4.320 -0.000 0.000 0.282 101 K C -1.801 174.863 176.600 0.107 0.000 1.006 101 K CA -0.833 55.513 56.287 0.098 0.000 0.892 101 K CB 3.197 35.724 32.500 0.044 0.000 1.499 101 K HN 0.869 nan 8.250 nan 0.000 0.433 102 E N -0.389 119.860 120.200 0.082 0.000 2.403 102 E HA 0.133 4.483 4.350 -0.000 0.000 0.280 102 E C -1.329 175.314 176.600 0.072 0.000 1.101 102 E CA -0.886 55.566 56.400 0.087 0.000 0.856 102 E CB 1.015 30.781 29.700 0.111 0.000 1.303 102 E HN 0.703 nan 8.360 nan 0.000 0.441 103 T N 0.400 115.001 114.554 0.078 0.000 2.901 103 T HA 0.309 4.659 4.350 -0.000 0.000 0.301 103 T C -0.078 174.680 174.700 0.098 0.000 1.012 103 T CA -0.605 61.540 62.100 0.074 0.000 1.135 103 T CB 0.243 69.157 68.868 0.076 0.000 0.936 103 T HN 0.425 nan 8.240 nan 0.000 0.539 104 N N 3.073 121.813 118.700 0.068 0.000 2.886 104 N HA 0.203 4.943 4.740 -0.000 0.000 0.285 104 N C -0.853 174.687 175.510 0.050 0.000 1.706 104 N CA -0.353 52.738 53.050 0.069 0.000 0.904 104 N CB 1.269 39.768 38.487 0.019 0.000 1.224 104 N HN 0.657 nan 8.380 nan 0.000 0.488 105 T N 1.570 116.187 114.554 0.105 0.000 2.744 105 T HA 0.377 4.727 4.350 -0.000 0.000 0.291 105 T C 0.643 175.418 174.700 0.125 0.000 0.957 105 T CA -0.358 61.787 62.100 0.074 0.000 1.002 105 T CB 1.236 70.157 68.868 0.088 0.000 0.919 105 T HN 0.064 nan 8.240 nan 0.000 0.468 106 I N 4.776 125.358 120.570 0.020 0.000 2.304 106 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 106 I C 1.164 177.373 176.117 0.153 0.000 1.018 106 I CA -0.564 60.788 61.300 0.087 0.000 1.260 106 I CB 0.893 38.828 38.000 -0.108 0.000 1.390 106 I HN 0.643 nan 8.210 nan 0.000 0.475 107 L N 4.105 125.498 121.223 0.283 0.000 2.375 107 L HA 0.095 4.435 4.340 -0.000 0.000 0.215 107 L C 0.704 177.863 176.870 0.481 0.000 1.108 107 L CA 0.571 55.604 54.840 0.320 0.000 0.830 107 L CB -0.213 41.971 42.059 0.207 0.000 0.959 107 L HN 0.801 nan 8.230 nan 0.000 0.457 108 S N -2.258 113.776 115.700 0.557 0.000 2.578 108 S HA 0.479 4.949 4.470 -0.000 0.000 0.272 108 S C -2.207 172.825 174.600 0.719 0.000 1.145 108 S CA -0.764 57.778 58.200 0.570 0.000 0.835 108 S CB 2.222 65.625 63.200 0.337 0.000 1.104 108 S HN 0.157 nan 8.310 nan 0.000 0.458 109 W N 2.288 123.885 121.300 0.496 0.000 3.775 109 W HA 0.641 5.301 4.660 -0.000 0.000 0.315 109 W C -1.518 175.284 176.519 0.473 0.000 1.169 109 W CA -0.071 57.598 57.345 0.541 0.000 1.266 109 W CB 1.260 31.126 29.460 0.677 0.000 1.269 109 W HN 1.398 nan 8.180 nan 0.000 0.471 110 S N 4.382 120.273 115.700 0.320 0.000 2.569 110 S HA 0.890 5.360 4.470 -0.000 0.000 0.280 110 S C -1.662 172.747 174.600 -0.318 0.000 1.111 110 S CA -0.689 57.414 58.200 -0.162 0.000 0.887 110 S CB 2.801 65.981 63.200 -0.033 0.000 1.095 110 S HN 0.677 nan 8.310 nan 0.000 0.476 111 F N 0.706 120.067 119.950 -0.983 0.000 2.596 111 F HA 0.670 5.197 4.527 -0.000 0.000 0.311 111 F C -1.282 174.179 175.800 -0.564 0.000 1.116 111 F CA 0.013 57.492 58.000 -0.868 0.000 0.957 111 F CB 2.174 40.319 39.000 -1.426 0.000 1.250 111 F HN 0.749 nan 8.300 nan 0.000 0.444 112 T N 3.624 117.619 114.554 -0.931 0.000 2.879 112 T HA 0.580 4.930 4.350 -0.000 0.000 0.290 112 T C -1.160 173.053 174.700 -0.811 0.000 0.993 112 T CA -0.806 60.954 62.100 -0.567 0.000 0.975 112 T CB 1.438 70.138 68.868 -0.281 0.000 0.981 112 T HN 0.638 nan 8.240 nan 0.000 0.439 113 S N 2.820 118.268 115.700 -0.420 0.000 2.526 113 S HA 0.775 5.245 4.470 -0.000 0.000 0.293 113 S C -1.071 173.528 174.600 -0.001 0.000 1.092 113 S CA -1.133 57.007 58.200 -0.100 0.000 0.980 113 S CB 1.766 65.081 63.200 0.191 0.000 1.048 113 S HN 0.559 nan 8.310 nan 0.000 0.483 114 K N 1.823 122.228 120.400 0.009 0.000 2.324 114 K HA 0.569 4.889 4.320 -0.000 0.000 0.253 114 K C -1.393 175.205 176.600 -0.004 0.000 0.932 114 K CA -0.513 55.770 56.287 -0.006 0.000 0.799 114 K CB 1.983 34.459 32.500 -0.039 0.000 1.154 114 K HN 0.563 nan 8.250 nan 0.000 0.425 115 L N 3.621 124.828 121.223 -0.026 0.000 2.319 115 L HA 0.396 4.735 4.340 -0.000 0.000 0.281 115 L C -0.600 176.225 176.870 -0.075 0.000 1.005 115 L CA -0.711 54.082 54.840 -0.077 0.000 0.828 115 L CB 1.236 43.207 42.059 -0.147 0.000 1.227 115 L HN 0.422 nan 8.230 nan 0.000 0.415 116 K N 2.679 123.032 120.400 -0.078 0.000 2.240 116 K HA 0.382 4.702 4.320 -0.000 0.000 0.271 116 K C -0.021 176.530 176.600 -0.082 0.000 1.018 116 K CA -0.373 55.874 56.287 -0.067 0.000 0.874 116 K CB 2.104 34.569 32.500 -0.059 0.000 1.098 116 K HN 0.616 nan 8.250 nan 0.000 0.458 117 S N 1.149 116.807 115.700 -0.071 0.000 2.681 117 S HA 0.087 4.557 4.470 -0.000 0.000 0.270 117 S C 0.978 175.546 174.600 -0.054 0.000 1.209 117 S CA -0.560 57.594 58.200 -0.077 0.000 0.988 117 S CB 0.745 63.905 63.200 -0.067 0.000 1.006 117 S HN 0.733 nan 8.310 nan 0.000 0.558 118 N N 0.272 118.942 118.700 -0.049 0.000 2.412 118 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 118 N C 0.360 175.857 175.510 -0.021 0.000 1.101 118 N CA 0.384 53.413 53.050 -0.034 0.000 0.881 118 N CB -0.899 37.569 38.487 -0.031 0.000 0.969 118 N HN 0.646 nan 8.380 nan 0.000 0.459 119 S N -0.229 115.463 115.700 -0.013 0.000 2.585 119 S HA 0.103 4.573 4.470 -0.000 0.000 0.273 119 S C 1.555 176.160 174.600 0.008 0.000 1.339 119 S CA -0.040 58.163 58.200 0.006 0.000 1.028 119 S CB 0.950 64.163 63.200 0.022 0.000 0.906 119 S HN 0.422 nan 8.310 nan 0.000 0.528 120 T N -0.987 113.574 114.554 0.011 0.000 2.746 120 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 120 T C 0.662 175.333 174.700 -0.049 0.000 1.039 120 T CA 1.184 63.269 62.100 -0.025 0.000 1.142 120 T CB -1.063 67.783 68.868 -0.037 0.000 0.866 120 T HN 0.794 nan 8.240 nan 0.000 0.444 121 H N 2.669 121.729 119.070 -0.017 0.000 3.291 121 H HA 0.159 4.715 4.556 -0.000 0.000 0.256 121 H C 1.674 176.991 175.328 -0.019 0.000 1.315 121 H CA 0.056 56.095 56.048 -0.015 0.000 1.521 121 H CB 0.381 30.137 29.762 -0.009 0.000 1.621 121 H HN 0.567 nan 8.280 nan 0.000 0.498 122 E N 1.741 121.971 120.200 0.050 0.000 2.079 122 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 122 E C 0.019 176.625 176.600 0.010 0.000 0.961 122 E CA 0.408 56.816 56.400 0.013 0.000 0.823 122 E CB 0.064 29.750 29.700 -0.024 0.000 0.789 122 E HN 0.327 nan 8.360 nan 0.000 0.459 123 T N 2.519 117.080 114.554 0.013 0.000 2.832 123 T HA 0.328 4.678 4.350 -0.000 0.000 0.296 123 T C -0.329 174.382 174.700 0.018 0.000 0.968 123 T CA -0.453 61.648 62.100 0.001 0.000 1.107 123 T CB 0.638 69.502 68.868 -0.008 0.000 0.916 123 T HN 0.031 nan 8.240 nan 0.000 0.517 124 N N 1.699 120.405 118.700 0.010 0.000 2.424 124 N HA 0.626 5.366 4.740 -0.000 0.000 0.271 124 N C -0.922 174.613 175.510 0.042 0.000 0.985 124 N CA -0.358 52.715 53.050 0.037 0.000 0.921 124 N CB 1.406 39.919 38.487 0.043 0.000 1.149 124 N HN 0.834 nan 8.380 nan 0.000 0.492 125 A N 1.822 124.678 122.820 0.060 0.000 2.386 125 A HA 0.763 5.083 4.320 -0.000 0.000 0.311 125 A C -1.501 176.143 177.584 0.101 0.000 1.068 125 A CA -0.559 51.512 52.037 0.057 0.000 0.743 125 A CB 1.006 20.020 19.000 0.024 0.000 1.258 125 A HN 0.558 nan 8.150 nan 0.000 0.429 126 L N 1.755 123.047 121.223 0.116 0.000 2.410 126 L HA 0.795 5.135 4.340 -0.000 0.000 0.270 126 L C -1.127 175.809 176.870 0.110 0.000 0.983 126 L CA -0.152 54.782 54.840 0.157 0.000 0.822 126 L CB 1.963 44.175 42.059 0.255 0.000 1.285 126 L HN 0.896 nan 8.230 nan 0.000 0.409 127 H N 4.248 123.289 119.070 -0.049 0.000 2.782 127 H HA 0.680 5.236 4.556 -0.000 0.000 0.347 127 H C -1.752 173.459 175.328 -0.195 0.000 1.038 127 H CA -0.690 55.241 56.048 -0.194 0.000 1.255 127 H CB 1.224 30.880 29.762 -0.177 0.000 1.623 127 H HN 0.505 nan 8.280 nan 0.000 0.525 128 F N 3.058 122.459 119.950 -0.915 0.000 2.577 128 F HA 0.657 5.184 4.527 -0.000 0.000 0.318 128 F C -1.299 173.816 175.800 -1.142 0.000 1.065 128 F CA -1.420 55.931 58.000 -1.082 0.000 0.929 128 F CB 1.781 40.072 39.000 -1.182 0.000 1.237 128 F HN 0.546 nan 8.300 nan 0.000 0.468 129 M N 3.546 122.729 119.600 -0.695 0.000 2.224 129 M HA 0.557 5.036 4.480 -0.000 0.000 0.281 129 M C -2.492 173.541 176.300 -0.446 0.000 1.025 129 M CA -0.337 54.716 55.300 -0.413 0.000 0.954 129 M CB 1.648 34.118 32.600 -0.217 0.000 1.639 129 M HN 0.709 nan 8.290 nan 0.000 0.461 130 F N 4.081 124.016 119.950 -0.025 0.000 2.427 130 F HA 0.444 4.971 4.527 -0.000 0.000 0.348 130 F C 0.767 176.486 175.800 -0.135 0.000 1.125 130 F CA -0.611 57.263 58.000 -0.211 0.000 0.989 130 F CB 1.086 39.779 39.000 -0.512 0.000 1.165 130 F HN 0.599 nan 8.300 nan 0.000 0.442 131 N N 1.607 120.322 118.700 0.026 0.000 2.250 131 N HA 0.007 4.747 4.740 -0.000 0.000 0.190 131 N C -0.295 175.244 175.510 0.049 0.000 1.116 131 N CA 0.226 53.323 53.050 0.079 0.000 0.881 131 N CB 0.646 39.176 38.487 0.072 0.000 1.006 131 N HN 0.587 nan 8.380 nan 0.000 0.491 132 Q N 0.101 119.855 119.800 -0.077 0.000 2.269 132 Q HA 0.357 4.697 4.340 -0.000 0.000 0.263 132 Q C -1.735 174.183 176.000 -0.136 0.000 0.983 132 Q CA -0.375 55.425 55.803 -0.006 0.000 0.777 132 Q CB 0.742 29.502 28.738 0.037 0.000 1.273 132 Q HN -0.123 nan 8.270 nan 0.000 0.440 133 F N 1.080 121.118 119.950 0.146 0.000 2.397 133 F HA 0.677 5.204 4.527 -0.000 0.000 0.331 133 F C 0.567 176.410 175.800 0.072 0.000 1.090 133 F CA -0.498 57.560 58.000 0.097 0.000 1.065 133 F CB 2.113 41.140 39.000 0.046 0.000 1.184 133 F HN 0.438 nan 8.300 nan 0.000 0.499 134 S N 1.854 117.691 115.700 0.228 0.000 2.526 134 S HA 0.263 4.733 4.470 -0.000 0.000 0.293 134 S C 0.866 175.529 174.600 0.104 0.000 1.092 134 S CA -0.815 57.464 58.200 0.132 0.000 0.980 134 S CB 1.525 64.785 63.200 0.100 0.000 1.048 134 S HN 0.753 nan 8.310 nan 0.000 0.483 135 K N 1.475 121.918 120.400 0.072 0.000 2.071 135 K HA -0.202 4.117 4.320 -0.000 0.000 0.217 135 K C -0.077 176.545 176.600 0.036 0.000 1.054 135 K CA 2.040 58.355 56.287 0.047 0.000 0.937 135 K CB -0.226 32.293 32.500 0.033 0.000 0.719 135 K HN 0.706 nan 8.250 nan 0.000 0.454 136 D N 0.805 121.223 120.400 0.030 0.000 2.460 136 D HA 0.052 4.692 4.640 -0.000 0.000 0.268 136 D C -1.214 175.094 176.300 0.013 0.000 1.153 136 D CA -0.252 53.755 54.000 0.011 0.000 0.929 136 D CB 0.642 41.441 40.800 -0.001 0.000 1.015 136 D HN -0.064 nan 8.370 nan 0.000 0.502 137 Q N 2.624 122.439 119.800 0.025 0.000 2.472 137 Q HA 0.175 4.514 4.340 -0.000 0.000 0.227 137 Q C 0.836 176.822 176.000 -0.025 0.000 1.156 137 Q CA 0.040 55.865 55.803 0.037 0.000 0.924 137 Q CB 0.601 29.388 28.738 0.082 0.000 1.354 137 Q HN 0.268 nan 8.270 nan 0.000 0.525 138 K N 1.438 121.798 120.400 -0.065 0.000 2.211 138 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 138 K C 0.450 176.869 176.600 -0.301 0.000 1.050 138 K CA 1.260 57.438 56.287 -0.182 0.000 0.945 138 K CB 0.376 32.766 32.500 -0.183 0.000 0.732 138 K HN 0.632 nan 8.250 nan 0.000 0.451 139 D N 0.224 120.525 120.400 -0.165 0.000 2.328 139 D HA -0.030 4.610 4.640 -0.000 0.000 0.226 139 D C 0.277 176.468 176.300 -0.182 0.000 1.066 139 D CA 0.242 54.112 54.000 -0.217 0.000 0.861 139 D CB -0.028 40.746 40.800 -0.042 0.000 0.912 139 D HN 0.065 nan 8.370 nan 0.000 0.521 140 L N 0.693 121.871 121.223 -0.074 0.000 2.346 140 L HA 0.439 4.779 4.340 -0.000 0.000 0.276 140 L C -0.175 176.706 176.870 0.019 0.000 1.006 140 L CA -1.066 53.766 54.840 -0.013 0.000 0.817 140 L CB 2.402 44.458 42.059 -0.006 0.000 1.272 140 L HN -0.215 nan 8.230 nan 0.000 0.421 141 I N 4.527 125.139 120.570 0.070 0.000 2.301 141 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 141 I C -0.203 175.936 176.117 0.038 0.000 1.046 141 I CA -0.152 61.191 61.300 0.072 0.000 1.282 141 I CB 0.579 38.626 38.000 0.078 0.000 1.409 141 I HN 0.312 nan 8.210 nan 0.000 0.484 142 L N 7.250 128.481 121.223 0.014 0.000 2.312 142 L HA 0.454 4.793 4.340 -0.000 0.000 0.281 142 L C -0.133 176.733 176.870 -0.007 0.000 1.070 142 L CA -0.405 54.431 54.840 -0.006 0.000 0.805 142 L CB 1.010 43.057 42.059 -0.021 0.000 1.174 142 L HN 0.611 nan 8.230 nan 0.000 0.434 143 Q N 1.183 120.973 119.800 -0.015 0.000 2.413 143 Q HA 0.578 4.917 4.340 -0.000 0.000 0.276 143 Q C 0.454 176.432 176.000 -0.037 0.000 1.099 143 Q CA -0.178 55.612 55.803 -0.021 0.000 0.814 143 Q CB 2.502 31.230 28.738 -0.017 0.000 1.379 143 Q HN 0.806 nan 8.270 nan 0.000 0.436 144 G N 1.980 110.757 108.800 -0.037 0.000 2.596 144 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.304 144 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.304 144 G C 0.010 174.887 174.900 -0.038 0.000 1.189 144 G CA 0.578 45.653 45.100 -0.041 0.000 0.986 144 G HN 0.741 nan 8.290 nan 0.000 0.548 145 D N 2.093 122.467 120.400 -0.043 0.000 2.339 145 D HA 0.466 5.106 4.640 -0.000 0.000 0.217 145 D C 1.346 177.618 176.300 -0.046 0.000 1.050 145 D CA 0.816 54.793 54.000 -0.039 0.000 0.856 145 D CB -0.098 40.681 40.800 -0.037 0.000 0.922 145 D HN 0.841 nan 8.370 nan 0.000 0.518 146 A N 1.151 123.938 122.820 -0.055 0.000 2.520 146 A HA 0.404 4.723 4.320 -0.000 0.000 0.245 146 A C 0.861 178.408 177.584 -0.062 0.000 1.072 146 A CA 0.133 52.127 52.037 -0.072 0.000 0.761 146 A CB -0.030 18.921 19.000 -0.082 0.000 1.004 146 A HN 0.166 nan 8.150 nan 0.000 0.499 147 T N -0.498 114.014 114.554 -0.070 0.000 2.916 147 T HA 0.840 5.190 4.350 -0.000 0.000 0.292 147 T C -0.259 174.396 174.700 -0.075 0.000 1.064 147 T CA -0.080 61.987 62.100 -0.055 0.000 1.011 147 T CB 1.678 70.526 68.868 -0.033 0.000 1.152 147 T HN 1.187 nan 8.240 nan 0.000 0.510 148 T N -2.767 111.765 114.554 -0.036 0.000 2.906 148 T HA 0.726 5.076 4.350 -0.000 0.000 0.295 148 T C 0.922 175.649 174.700 0.045 0.000 1.061 148 T CA -0.155 61.941 62.100 -0.006 0.000 1.000 148 T CB 1.229 70.134 68.868 0.060 0.000 1.103 148 T HN 2.049 nan 8.240 nan 0.000 0.486 149 G N 0.958 109.811 108.800 0.088 0.000 2.218 149 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 149 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 149 G C 0.214 175.157 174.900 0.072 0.000 0.994 149 G CA -0.123 45.034 45.100 0.095 0.000 0.637 149 G HN 1.059 nan 8.290 nan 0.000 0.505 150 T N 2.673 117.258 114.554 0.052 0.000 2.750 150 T HA 0.439 4.789 4.350 -0.000 0.000 0.286 150 T C 0.576 175.312 174.700 0.060 0.000 0.911 150 T CA 0.825 62.951 62.100 0.043 0.000 1.130 150 T CB 0.394 69.276 68.868 0.024 0.000 0.873 150 T HN 0.403 nan 8.240 nan 0.000 0.536 151 D N 2.687 123.126 120.400 0.065 0.000 3.041 151 D HA -0.187 4.453 4.640 -0.000 0.000 0.220 151 D C 1.160 177.524 176.300 0.107 0.000 1.157 151 D CA 1.339 55.384 54.000 0.075 0.000 0.876 151 D CB -1.395 39.446 40.800 0.068 0.000 1.107 151 D HN 1.102 nan 8.370 nan 0.000 0.422 152 G N -0.371 108.504 108.800 0.126 0.000 2.179 152 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 152 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 152 G C 0.083 175.164 174.900 0.303 0.000 1.010 152 G CA 0.517 45.729 45.100 0.187 0.000 0.736 152 G HN 0.444 nan 8.290 nan 0.000 0.513 153 N N -0.818 118.013 118.700 0.217 0.000 2.362 153 N HA 0.613 5.353 4.740 -0.000 0.000 0.299 153 N C -0.535 174.905 175.510 -0.118 0.000 1.170 153 N CA -0.828 52.311 53.050 0.148 0.000 0.825 153 N CB 1.722 40.258 38.487 0.082 0.000 1.299 153 N HN 0.245 nan 8.380 nan 0.000 0.502 154 L N 1.507 122.384 121.223 -0.577 0.000 2.261 154 L HA 0.292 4.632 4.340 -0.000 0.000 0.289 154 L C -0.269 176.419 176.870 -0.304 0.000 1.059 154 L CA 0.019 54.468 54.840 -0.653 0.000 0.816 154 L CB 0.093 41.421 42.059 -1.217 0.000 1.191 154 L HN 0.299 nan 8.230 nan 0.000 0.431 155 E N 6.334 126.426 120.200 -0.181 0.000 2.014 155 E HA 0.129 4.479 4.350 -0.000 0.000 0.275 155 E C 0.839 177.373 176.600 -0.110 0.000 0.997 155 E CA -0.097 56.242 56.400 -0.103 0.000 0.804 155 E CB 1.263 30.931 29.700 -0.054 0.000 1.090 155 E HN 0.773 nan 8.360 nan 0.000 0.401 156 L N 1.443 122.597 121.223 -0.115 0.000 2.156 156 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 156 L C 1.405 178.230 176.870 -0.076 0.000 1.095 156 L CA 1.122 55.893 54.840 -0.115 0.000 0.770 156 L CB -0.210 41.769 42.059 -0.134 0.000 0.914 156 L HN 0.386 nan 8.230 nan 0.000 0.439 157 T N -3.306 111.217 114.554 -0.051 0.000 2.940 157 T HA 0.478 4.828 4.350 -0.000 0.000 0.288 157 T C -0.219 174.466 174.700 -0.025 0.000 1.045 157 T CA -0.973 61.106 62.100 -0.034 0.000 1.018 157 T CB 2.170 71.026 68.868 -0.019 0.000 1.151 157 T HN -0.169 nan 8.240 nan 0.000 0.529 158 R N 0.286 120.774 120.500 -0.020 0.000 2.489 158 R HA 0.520 4.859 4.340 -0.000 0.000 0.287 158 R C -1.257 175.039 176.300 -0.006 0.000 1.053 158 R CA -0.138 55.953 56.100 -0.015 0.000 1.036 158 R CB -0.311 29.979 30.300 -0.016 0.000 0.966 158 R HN 0.590 nan 8.270 nan 0.000 0.432 159 V N 4.552 124.463 119.914 -0.004 0.000 2.668 159 V HA 0.279 4.399 4.120 -0.000 0.000 0.304 159 V C -0.443 175.653 176.094 0.003 0.000 1.071 159 V CA -0.686 61.616 62.300 0.004 0.000 0.894 159 V CB 1.984 33.813 31.823 0.009 0.000 1.008 159 V HN 1.048 nan 8.190 nan 0.000 0.425 160 S N 3.203 118.906 115.700 0.004 0.000 2.576 160 S HA 0.090 4.560 4.470 -0.000 0.000 0.272 160 S C 1.517 176.121 174.600 0.007 0.000 1.352 160 S CA 0.201 58.403 58.200 0.004 0.000 1.021 160 S CB 1.074 64.276 63.200 0.003 0.000 0.887 160 S HN 1.072 nan 8.310 nan 0.000 0.542 161 S N 1.832 117.535 115.700 0.006 0.000 2.402 161 S HA -0.279 4.191 4.470 -0.000 0.000 0.233 161 S C 1.318 175.924 174.600 0.010 0.000 1.030 161 S CA 1.504 59.709 58.200 0.008 0.000 1.003 161 S CB -1.340 61.864 63.200 0.007 0.000 0.813 161 S HN 0.991 nan 8.310 nan 0.000 0.477 162 N N 1.243 119.948 118.700 0.009 0.000 2.571 162 N HA 0.303 5.043 4.740 -0.000 0.000 0.189 162 N C 1.217 176.735 175.510 0.013 0.000 1.154 162 N CA 0.574 53.630 53.050 0.010 0.000 0.907 162 N CB -0.336 38.155 38.487 0.008 0.000 0.977 162 N HN 0.534 nan 8.380 nan 0.000 0.449 163 G N -0.823 107.986 108.800 0.015 0.000 2.217 163 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.246 163 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.246 163 G C 0.104 175.016 174.900 0.021 0.000 0.990 163 G CA 0.204 45.316 45.100 0.020 0.000 0.627 163 G HN 0.545 nan 8.290 nan 0.000 0.522 164 S N 3.116 118.826 115.700 0.016 0.000 2.489 164 S HA 0.598 5.068 4.470 -0.000 0.000 0.277 164 S C -1.939 172.671 174.600 0.016 0.000 1.230 164 S CA -0.940 57.270 58.200 0.016 0.000 1.053 164 S CB 1.273 64.480 63.200 0.012 0.000 0.955 164 S HN 0.311 nan 8.310 nan 0.000 0.488 165 P HA 0.161 nan 4.420 nan 0.000 0.276 165 P C -0.996 176.312 177.300 0.012 0.000 1.230 165 P CA -0.398 62.714 63.100 0.021 0.000 0.776 165 P CB 0.555 32.276 31.700 0.035 0.000 0.888 166 Q N 1.264 121.067 119.800 0.005 0.000 2.222 166 Q HA 0.505 4.845 4.340 -0.000 0.000 0.252 166 Q C 0.775 176.772 176.000 -0.005 0.000 0.926 166 Q CA -0.395 55.406 55.803 -0.004 0.000 0.899 166 Q CB 1.576 30.309 28.738 -0.008 0.000 1.250 166 Q HN 0.545 nan 8.270 nan 0.000 0.441 167 G N -0.064 108.727 108.800 -0.015 0.000 2.547 167 G HA2 0.327 4.287 3.960 -0.000 0.000 0.291 167 G HA3 0.327 4.287 3.960 -0.000 0.000 0.291 167 G C -0.309 174.577 174.900 -0.024 0.000 1.211 167 G CA -0.421 44.667 45.100 -0.020 0.000 0.950 167 G HN 0.666 nan 8.290 nan 0.000 0.504 168 S N -1.706 113.978 115.700 -0.027 0.000 3.614 168 S HA -0.176 4.294 4.470 -0.000 0.000 0.360 168 S C 0.353 174.937 174.600 -0.027 0.000 1.023 168 S CA 0.956 59.139 58.200 -0.028 0.000 1.114 168 S CB -1.635 61.546 63.200 -0.032 0.000 0.907 168 S HN 1.074 nan 8.310 nan 0.000 0.470 169 S N -0.152 115.533 115.700 -0.024 0.000 2.503 169 S HA 0.796 5.266 4.470 -0.000 0.000 0.301 169 S C -0.573 174.007 174.600 -0.033 0.000 1.087 169 S CA -0.258 57.926 58.200 -0.027 0.000 1.042 169 S CB 2.015 65.202 63.200 -0.022 0.000 1.043 169 S HN 0.897 nan 8.310 nan 0.000 0.489 170 V N 3.772 123.661 119.914 -0.042 0.000 2.733 170 V HA 0.935 5.055 4.120 -0.000 0.000 0.306 170 V C -0.157 175.899 176.094 -0.063 0.000 1.084 170 V CA 0.284 62.550 62.300 -0.057 0.000 0.905 170 V CB 1.404 33.188 31.823 -0.063 0.000 1.010 170 V HN 1.090 nan 8.190 nan 0.000 0.424 171 G N 5.756 114.511 108.800 -0.076 0.000 2.690 171 G HA2 0.798 4.758 3.960 -0.000 0.000 0.293 171 G HA3 0.798 4.758 3.960 -0.000 0.000 0.293 171 G C -1.669 173.178 174.900 -0.089 0.000 1.399 171 G CA -0.952 44.102 45.100 -0.077 0.000 0.890 171 G HN 0.792 nan 8.290 nan 0.000 0.485 172 R N -0.435 120.024 120.500 -0.068 0.000 2.651 172 R HA 0.715 5.055 4.340 -0.000 0.000 0.278 172 R C -1.074 175.214 176.300 -0.021 0.000 1.010 172 R CA -0.921 55.161 56.100 -0.031 0.000 0.896 172 R CB 2.626 32.938 30.300 0.019 0.000 1.211 172 R HN 0.750 nan 8.270 nan 0.000 0.456 173 A N 3.166 125.962 122.820 -0.040 0.000 2.304 173 A HA 0.665 4.985 4.320 -0.000 0.000 0.314 173 A C -1.080 176.544 177.584 0.067 0.000 1.187 173 A CA -0.612 51.418 52.037 -0.012 0.000 0.810 173 A CB 0.667 19.621 19.000 -0.076 0.000 1.183 173 A HN 0.452 nan 8.150 nan 0.000 0.487 174 L N 2.323 123.621 121.223 0.125 0.000 2.341 174 L HA 0.491 4.831 4.340 -0.000 0.000 0.278 174 L C -0.161 176.821 176.870 0.187 0.000 1.005 174 L CA -0.360 54.568 54.840 0.146 0.000 0.818 174 L CB 1.400 43.489 42.059 0.049 0.000 1.259 174 L HN 0.702 nan 8.230 nan 0.000 0.418 175 F N 1.490 121.470 119.950 0.051 0.000 2.563 175 F HA -0.053 4.474 4.527 -0.000 0.000 0.363 175 F C 1.076 176.860 175.800 -0.027 0.000 1.123 175 F CA 0.316 58.222 58.000 -0.158 0.000 1.307 175 F CB 0.442 39.123 39.000 -0.531 0.000 1.115 175 F HN 0.495 nan 8.300 nan 0.000 0.592 176 Y N 4.341 124.038 120.300 -1.004 0.000 2.181 176 Y HA 0.084 4.634 4.550 -0.000 0.000 0.288 176 Y C 1.212 176.881 175.900 -0.386 0.000 1.146 176 Y CA 1.230 58.980 58.100 -0.585 0.000 1.164 176 Y CB -0.643 37.479 38.460 -0.563 0.000 0.982 176 Y HN 0.545 nan 8.280 nan 0.000 0.515 177 A N 1.498 124.076 122.820 -0.403 0.000 2.409 177 A HA 0.376 4.695 4.320 -0.000 0.000 0.262 177 A C -2.410 175.243 177.584 0.116 0.000 1.113 177 A CA -1.405 50.608 52.037 -0.040 0.000 0.790 177 A CB -0.488 18.654 19.000 0.238 0.000 1.046 177 A HN 0.176 nan 8.150 nan 0.000 0.496 178 P HA 0.261 nan 4.420 nan 0.000 0.269 178 P C -0.723 176.850 177.300 0.455 0.000 1.209 178 P CA -0.068 63.172 63.100 0.233 0.000 0.776 178 P CB 0.641 32.432 31.700 0.151 0.000 0.876 179 V N 2.468 122.637 119.914 0.425 0.000 2.513 179 V HA 0.240 4.360 4.120 -0.000 0.000 0.299 179 V C 0.026 176.251 176.094 0.217 0.000 1.035 179 V CA -0.498 62.014 62.300 0.352 0.000 0.889 179 V CB 1.147 33.109 31.823 0.233 0.000 0.988 179 V HN 0.574 nan 8.190 nan 0.000 0.440 180 H N 4.207 123.144 119.070 -0.222 0.000 2.594 180 H HA 0.403 4.959 4.556 -0.000 0.000 0.304 180 H C 0.649 175.816 175.328 -0.268 0.000 1.068 180 H CA -0.616 54.957 56.048 -0.791 0.000 1.308 180 H CB 1.356 30.460 29.762 -1.098 0.000 1.409 180 H HN 0.762 nan 8.280 nan 0.000 0.460 181 I N 1.647 122.159 120.570 -0.097 0.000 4.057 181 I HA 0.321 4.491 4.170 -0.000 0.000 0.334 181 I C -0.242 175.912 176.117 0.060 0.000 1.308 181 I CA -0.332 61.004 61.300 0.059 0.000 1.125 181 I CB 0.505 38.608 38.000 0.172 0.000 1.034 181 I HN 0.322 nan 8.210 nan 0.000 0.401 182 W N 1.318 122.433 121.300 -0.308 0.000 3.127 182 W HA 0.687 5.347 4.660 -0.000 0.000 0.330 182 W C -1.419 174.780 176.519 -0.534 0.000 1.187 182 W CA -0.548 56.632 57.345 -0.276 0.000 1.198 182 W CB 1.404 30.792 29.460 -0.120 0.000 1.408 182 W HN -0.034 nan 8.180 nan 0.000 0.529 183 E N 2.139 121.317 120.200 -1.703 0.000 2.366 183 E HA 0.244 4.594 4.350 -0.000 0.000 0.278 183 E C 0.388 175.819 176.600 -1.948 0.000 0.923 183 E CA -0.068 55.388 56.400 -1.575 0.000 0.761 183 E CB 2.446 31.643 29.700 -0.838 0.000 1.231 183 E HN 0.389 nan 8.360 nan 0.000 0.443 184 S N 1.560 116.484 115.700 -1.292 0.000 2.368 184 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 184 S C 1.514 175.920 174.600 -0.323 0.000 1.044 184 S CA 2.517 60.399 58.200 -0.530 0.000 1.062 184 S CB -0.328 62.782 63.200 -0.150 0.000 0.931 184 S HN 0.543 nan 8.310 nan 0.000 0.440 185 S N 0.751 116.271 115.700 -0.299 0.000 2.634 185 S HA 0.626 5.096 4.470 -0.000 0.000 0.221 185 S C 0.467 174.955 174.600 -0.187 0.000 0.952 185 S CA 0.113 58.209 58.200 -0.173 0.000 0.930 185 S CB -0.246 62.885 63.200 -0.114 0.000 0.780 185 S HN 0.767 nan 8.310 nan 0.000 0.498 186 A N 1.721 124.365 122.820 -0.295 0.000 2.524 186 A HA 0.467 4.787 4.320 -0.000 0.000 0.250 186 A C 1.300 178.808 177.584 -0.127 0.000 1.078 186 A CA 0.015 51.908 52.037 -0.240 0.000 0.761 186 A CB 0.095 18.891 19.000 -0.341 0.000 1.012 186 A HN 1.026 nan 8.150 nan 0.000 0.500 187 V N 1.940 121.799 119.914 -0.091 0.000 2.795 187 V HA 0.276 4.396 4.120 -0.000 0.000 0.243 187 V C 0.442 176.505 176.094 -0.053 0.000 1.069 187 V CA 0.884 63.150 62.300 -0.057 0.000 1.089 187 V CB -0.629 31.164 31.823 -0.050 0.000 0.756 187 V HN 0.577 nan 8.190 nan 0.000 0.471 188 V N 0.735 120.611 119.914 -0.064 0.000 2.760 188 V HA 0.917 5.036 4.120 -0.000 0.000 0.309 188 V C -0.285 175.774 176.094 -0.059 0.000 1.077 188 V CA -0.214 62.048 62.300 -0.064 0.000 0.910 188 V CB 1.162 32.941 31.823 -0.074 0.000 1.008 188 V HN 0.633 nan 8.190 nan 0.000 0.424 189 A N 2.991 125.790 122.820 -0.035 0.000 2.343 189 A HA 0.966 5.285 4.320 -0.000 0.000 0.308 189 A C -0.189 177.402 177.584 0.011 0.000 1.092 189 A CA -0.242 51.802 52.037 0.011 0.000 0.751 189 A CB 1.683 20.727 19.000 0.073 0.000 1.203 189 A HN 1.355 nan 8.150 nan 0.000 0.452 190 S N 1.078 116.790 115.700 0.020 0.000 2.595 190 S HA 0.933 5.403 4.470 -0.000 0.000 0.281 190 S C -0.703 173.945 174.600 0.079 0.000 1.117 190 S CA -0.629 57.547 58.200 -0.040 0.000 0.873 190 S CB 1.484 64.615 63.200 -0.115 0.000 1.108 190 S HN 1.741 nan 8.310 nan 0.000 0.477 191 F N -0.859 119.115 119.950 0.040 0.000 2.662 191 F HA 0.942 5.469 4.527 -0.000 0.000 0.312 191 F C -1.064 174.656 175.800 -0.134 0.000 1.113 191 F CA -0.913 57.013 58.000 -0.123 0.000 0.951 191 F CB 1.125 40.094 39.000 -0.052 0.000 1.344 191 F HN 0.938 nan 8.300 nan 0.000 0.462 192 E N 1.513 121.738 120.200 0.043 0.000 2.366 192 E HA 0.820 5.170 4.350 -0.000 0.000 0.278 192 E C -2.158 174.393 176.600 -0.082 0.000 0.923 192 E CA -1.319 55.113 56.400 0.052 0.000 0.761 192 E CB 2.141 31.810 29.700 -0.052 0.000 1.231 192 E HN 1.246 nan 8.360 nan 0.000 0.443 193 A N 1.847 124.677 122.820 0.017 0.000 2.422 193 A HA 0.729 5.049 4.320 -0.000 0.000 0.302 193 A C -0.982 176.634 177.584 0.052 0.000 1.041 193 A CA -0.668 51.335 52.037 -0.058 0.000 0.708 193 A CB 2.168 20.831 19.000 -0.560 0.000 1.257 193 A HN 0.512 nan 8.150 nan 0.000 0.414 194 T N 2.392 117.043 114.554 0.161 0.000 2.881 194 T HA 0.674 5.024 4.350 -0.000 0.000 0.290 194 T C -0.906 174.000 174.700 0.344 0.000 1.000 194 T CA -0.151 62.028 62.100 0.132 0.000 0.978 194 T CB 0.582 69.533 68.868 0.138 0.000 0.997 194 T HN 0.865 nan 8.240 nan 0.000 0.443 195 F N 0.067 120.095 119.950 0.130 0.000 2.576 195 F HA 0.836 5.363 4.527 -0.000 0.000 0.313 195 F C -0.035 175.879 175.800 0.189 0.000 1.078 195 F CA -1.120 57.017 58.000 0.229 0.000 0.921 195 F CB 1.207 40.313 39.000 0.177 0.000 1.232 195 F HN 0.504 nan 8.300 nan 0.000 0.459 196 T N 0.942 115.698 114.554 0.336 0.000 2.859 196 T HA 0.814 5.164 4.350 -0.000 0.000 0.281 196 T C -1.033 173.859 174.700 0.321 0.000 1.005 196 T CA -0.563 61.618 62.100 0.135 0.000 1.025 196 T CB 1.420 70.313 68.868 0.042 0.000 0.977 196 T HN 0.955 nan 8.240 nan 0.000 0.458 197 F N 1.227 121.279 119.950 0.170 0.000 2.619 197 F HA 0.787 5.314 4.527 -0.000 0.000 0.308 197 F C -1.984 173.930 175.800 0.190 0.000 1.097 197 F CA -1.799 56.333 58.000 0.220 0.000 0.953 197 F CB 1.472 40.662 39.000 0.316 0.000 1.287 197 F HN 0.602 nan 8.300 nan 0.000 0.446 198 L N 4.572 125.976 121.223 0.302 0.000 2.345 198 L HA 0.634 4.974 4.340 -0.000 0.000 0.274 198 L C -1.472 175.584 176.870 0.310 0.000 0.999 198 L CA -0.951 54.032 54.840 0.238 0.000 0.849 198 L CB 1.096 43.239 42.059 0.141 0.000 1.220 198 L HN 0.709 nan 8.230 nan 0.000 0.422 199 I N 5.812 126.615 120.570 0.388 0.000 2.330 199 I HA 0.379 4.549 4.170 -0.000 0.000 0.286 199 I C -0.414 175.820 176.117 0.196 0.000 1.025 199 I CA -0.377 61.105 61.300 0.302 0.000 1.197 199 I CB 0.743 38.967 38.000 0.373 0.000 1.358 199 I HN 0.566 nan 8.210 nan 0.000 0.467 200 K N 3.833 124.314 120.400 0.134 0.000 2.375 200 K HA 0.823 5.143 4.320 -0.000 0.000 0.249 200 K C -0.839 175.806 176.600 0.074 0.000 0.942 200 K CA -0.851 55.488 56.287 0.086 0.000 0.806 200 K CB 2.501 35.040 32.500 0.065 0.000 1.227 200 K HN 0.302 nan 8.250 nan 0.000 0.430 201 S N 1.103 116.837 115.700 0.057 0.000 2.540 201 S HA 0.407 4.877 4.470 -0.000 0.000 0.275 201 S C -2.097 172.528 174.600 0.041 0.000 1.123 201 S CA -1.520 56.715 58.200 0.058 0.000 0.907 201 S CB 1.299 64.546 63.200 0.079 0.000 1.081 201 S HN 0.668 nan 8.310 nan 0.000 0.476 202 P HA 0.083 nan 4.420 nan 0.000 0.234 202 P C -0.532 176.789 177.300 0.036 0.000 1.167 202 P CA 0.570 63.688 63.100 0.029 0.000 0.763 202 P CB -0.106 31.610 31.700 0.025 0.000 0.835 203 D N -0.585 119.850 120.400 0.059 0.000 2.175 203 D HA 0.154 4.794 4.640 -0.000 0.000 0.248 203 D C 0.984 177.311 176.300 0.045 0.000 1.047 203 D CA -0.445 53.608 54.000 0.088 0.000 0.883 203 D CB 1.557 42.460 40.800 0.173 0.000 1.180 203 D HN -0.150 nan 8.370 nan 0.000 0.438 204 S N 0.202 115.897 115.700 -0.009 0.000 2.481 204 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 204 S C 0.518 174.906 174.600 -0.353 0.000 0.996 204 S CA 0.571 58.661 58.200 -0.184 0.000 0.942 204 S CB -0.076 62.968 63.200 -0.259 0.000 0.768 204 S HN 0.413 nan 8.310 nan 0.000 0.520 205 H N 1.473 120.611 119.070 0.112 0.000 2.697 205 H HA 0.329 4.885 4.556 -0.000 0.000 0.270 205 H C -2.791 172.664 175.328 0.212 0.000 1.188 205 H CA -2.096 54.013 56.048 0.101 0.000 1.322 205 H CB 0.558 30.353 29.762 0.054 0.000 1.405 205 H HN 0.260 nan 8.280 nan 0.000 0.502 206 P HA 0.435 nan 4.420 nan 0.000 0.276 206 P C -0.630 176.833 177.300 0.273 0.000 1.252 206 P CA -0.483 62.748 63.100 0.219 0.000 0.802 206 P CB 1.866 33.639 31.700 0.123 0.000 1.035 207 A N 0.983 123.940 122.820 0.229 0.000 2.572 207 A HA 0.540 4.860 4.320 -0.000 0.000 0.295 207 A C -0.478 177.175 177.584 0.116 0.000 1.072 207 A CA -0.358 51.789 52.037 0.184 0.000 0.691 207 A CB 0.996 20.047 19.000 0.085 0.000 1.291 207 A HN 0.412 nan 8.150 nan 0.000 0.404 208 D N -0.614 119.839 120.400 0.089 0.000 2.482 208 D HA 0.450 5.090 4.640 -0.000 0.000 0.251 208 D C 0.648 177.012 176.300 0.106 0.000 1.073 208 D CA 1.320 55.380 54.000 0.099 0.000 0.892 208 D CB 1.099 41.928 40.800 0.047 0.000 1.202 208 D HN 1.165 nan 8.370 nan 0.000 0.496 209 G N -0.174 108.675 108.800 0.082 0.000 2.337 209 G HA2 0.275 4.234 3.960 -0.000 0.000 0.298 209 G HA3 0.275 4.234 3.960 -0.000 0.000 0.298 209 G C -1.839 173.073 174.900 0.020 0.000 1.335 209 G CA -0.963 44.186 45.100 0.081 0.000 0.875 209 G HN 0.001 nan 8.290 nan 0.000 0.579 210 I N 0.580 121.141 120.570 -0.015 0.000 2.530 210 I HA 0.684 4.854 4.170 -0.000 0.000 0.297 210 I C 0.414 176.491 176.117 -0.067 0.000 1.011 210 I CA -0.970 60.282 61.300 -0.081 0.000 1.107 210 I CB 2.037 39.968 38.000 -0.115 0.000 1.285 210 I HN 0.859 nan 8.210 nan 0.000 0.436 211 A N 5.397 128.167 122.820 -0.083 0.000 2.355 211 A HA 0.640 4.960 4.320 -0.000 0.000 0.317 211 A C -1.115 176.470 177.584 0.001 0.000 1.094 211 A CA -0.423 51.618 52.037 0.006 0.000 0.764 211 A CB 1.119 20.126 19.000 0.012 0.000 1.230 211 A HN 0.574 nan 8.150 nan 0.000 0.448 212 F N 3.812 123.756 119.950 -0.010 0.000 2.410 212 F HA 0.666 5.193 4.527 -0.000 0.000 0.348 212 F C -0.685 175.217 175.800 0.169 0.000 1.106 212 F CA -1.117 56.879 58.000 -0.006 0.000 1.163 212 F CB 0.398 39.510 39.000 0.187 0.000 1.129 212 F HN 0.548 nan 8.300 nan 0.000 0.516 213 F N 5.209 124.564 119.950 -0.991 0.000 2.629 213 F HA 0.833 5.359 4.527 -0.000 0.000 0.316 213 F C -1.947 173.341 175.800 -0.853 0.000 1.081 213 F CA -1.867 55.676 58.000 -0.761 0.000 0.954 213 F CB 1.046 39.807 39.000 -0.398 0.000 1.337 213 F HN 0.262 nan 8.300 nan 0.000 0.474 214 I N 2.308 122.627 120.570 -0.418 0.000 2.498 214 I HA 0.657 4.827 4.170 -0.000 0.000 0.290 214 I C -0.512 175.584 176.117 -0.035 0.000 1.032 214 I CA -0.524 60.575 61.300 -0.336 0.000 1.073 214 I CB 2.127 39.982 38.000 -0.243 0.000 1.251 214 I HN 0.897 nan 8.210 nan 0.000 0.426 215 S N 3.767 119.458 115.700 -0.015 0.000 2.732 215 S HA 0.552 5.022 4.470 -0.000 0.000 0.293 215 S C -0.776 173.850 174.600 0.044 0.000 1.159 215 S CA -1.092 57.151 58.200 0.071 0.000 0.847 215 S CB 1.437 64.748 63.200 0.186 0.000 1.169 215 S HN 0.658 nan 8.310 nan 0.000 0.501 216 N N 0.635 119.363 118.700 0.048 0.000 2.340 216 N HA 0.055 4.794 4.740 -0.000 0.000 0.236 216 N C 1.611 177.147 175.510 0.042 0.000 1.296 216 N CA -0.010 53.071 53.050 0.052 0.000 0.896 216 N CB 0.134 38.645 38.487 0.040 0.000 1.127 216 N HN 0.901 nan 8.380 nan 0.000 0.442 217 I N -3.108 117.486 120.570 0.040 0.000 2.546 217 I HA -0.111 4.059 4.170 -0.000 0.000 0.255 217 I C 0.572 176.675 176.117 -0.023 0.000 1.163 217 I CA 1.257 62.561 61.300 0.007 0.000 1.457 217 I CB -0.397 37.602 38.000 -0.003 0.000 1.092 217 I HN 0.412 nan 8.210 nan 0.000 0.434 218 D N 1.309 121.699 120.400 -0.017 0.000 2.388 218 D HA 0.049 4.689 4.640 -0.000 0.000 0.221 218 D C 0.745 177.036 176.300 -0.015 0.000 1.133 218 D CA -0.183 53.802 54.000 -0.026 0.000 0.831 218 D CB -0.137 40.646 40.800 -0.029 0.000 0.962 218 D HN 0.232 nan 8.370 nan 0.000 0.502 219 S N 0.521 116.223 115.700 0.002 0.000 2.552 219 S HA 0.281 4.751 4.470 -0.000 0.000 0.289 219 S C 0.176 174.772 174.600 -0.008 0.000 1.304 219 S CA -0.263 57.938 58.200 0.002 0.000 1.063 219 S CB 0.172 63.402 63.200 0.050 0.000 0.848 219 S HN 0.406 nan 8.310 nan 0.000 0.499 220 S N 4.399 120.073 115.700 -0.043 0.000 2.632 220 S HA 0.569 5.039 4.470 -0.000 0.000 0.289 220 S C -0.385 174.157 174.600 -0.096 0.000 1.115 220 S CA -1.069 57.100 58.200 -0.052 0.000 0.889 220 S CB 0.617 63.792 63.200 -0.042 0.000 1.116 220 S HN 0.710 nan 8.310 nan 0.000 0.486 221 I N 2.456 122.968 120.570 -0.096 0.000 2.742 221 I HA 0.136 4.306 4.170 -0.000 0.000 0.287 221 I C -2.141 173.916 176.117 -0.100 0.000 1.186 221 I CA -1.164 60.063 61.300 -0.122 0.000 1.417 221 I CB -0.222 37.718 38.000 -0.100 0.000 1.377 221 I HN 0.428 nan 8.210 nan 0.000 0.556 222 P HA 0.060 nan 4.420 nan 0.000 0.271 222 P C -0.209 177.056 177.300 -0.058 0.000 1.216 222 P CA -0.264 62.788 63.100 -0.081 0.000 0.776 222 P CB 0.668 32.316 31.700 -0.086 0.000 0.881 223 S N 1.961 117.636 115.700 -0.041 0.000 2.558 223 S HA 0.248 4.718 4.470 -0.000 0.000 0.293 223 S C 1.468 176.052 174.600 -0.026 0.000 1.292 223 S CA 1.133 59.315 58.200 -0.031 0.000 1.063 223 S CB -0.930 62.256 63.200 -0.024 0.000 0.831 223 S HN 0.903 nan 8.310 nan 0.000 0.499 224 G N 3.022 111.806 108.800 -0.026 0.000 2.321 224 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.287 224 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.287 224 G C 0.496 175.385 174.900 -0.019 0.000 1.018 224 G CA 0.703 45.790 45.100 -0.022 0.000 0.855 224 G HN 1.338 nan 8.290 nan 0.000 0.507 225 S N -0.796 114.886 115.700 -0.030 0.000 2.622 225 S HA 0.405 4.875 4.470 -0.000 0.000 0.236 225 S C 1.127 175.705 174.600 -0.036 0.000 0.956 225 S CA 0.700 58.882 58.200 -0.029 0.000 0.971 225 S CB 0.032 63.198 63.200 -0.057 0.000 0.782 225 S HN 1.332 nan 8.310 nan 0.000 0.468 226 T N -1.451 113.083 114.554 -0.033 0.000 2.748 226 T HA 0.579 4.929 4.350 -0.000 0.000 0.304 226 T C 1.368 176.055 174.700 -0.023 0.000 1.041 226 T CA 0.099 62.180 62.100 -0.031 0.000 1.033 226 T CB 0.108 68.958 68.868 -0.031 0.000 0.995 226 T HN 1.267 nan 8.240 nan 0.000 0.536 227 G N 2.139 110.926 108.800 -0.022 0.000 2.561 227 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.289 227 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.289 227 G C 0.879 175.774 174.900 -0.008 0.000 1.169 227 G CA 0.926 46.011 45.100 -0.024 0.000 0.980 227 G HN 1.251 nan 8.290 nan 0.000 0.550 228 R N 0.865 121.361 120.500 -0.006 0.000 2.237 228 R HA 0.224 4.563 4.340 -0.000 0.000 0.219 228 R C 2.381 178.709 176.300 0.046 0.000 1.080 228 R CA 1.803 57.920 56.100 0.028 0.000 0.995 228 R CB -0.346 29.970 30.300 0.028 0.000 0.875 228 R HN 0.504 nan 8.270 nan 0.000 0.462 229 L N 0.843 122.090 121.223 0.040 0.000 2.558 229 L HA 0.176 4.516 4.340 -0.000 0.000 0.225 229 L C 0.810 177.728 176.870 0.080 0.000 1.128 229 L CA 0.115 55.006 54.840 0.084 0.000 0.868 229 L CB -0.088 42.014 42.059 0.072 0.000 1.006 229 L HN 0.240 nan 8.230 nan 0.000 0.454 230 L N 0.164 121.400 121.223 0.020 0.000 4.496 230 L HA -0.277 4.063 4.340 -0.000 0.000 0.419 230 L C 1.144 177.947 176.870 -0.111 0.000 1.139 230 L CA 0.267 55.094 54.840 -0.022 0.000 0.975 230 L CB -2.249 39.819 42.059 0.016 0.000 2.099 230 L HN 0.543 nan 8.230 nan 0.000 0.818 231 G N -0.769 107.959 108.800 -0.119 0.000 2.166 231 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.260 231 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.260 231 G C 0.667 175.361 174.900 -0.343 0.000 0.986 231 G CA 0.678 45.660 45.100 -0.197 0.000 0.683 231 G HN 0.441 nan 8.290 nan 0.000 0.527 232 L N -2.423 118.584 121.223 -0.362 0.000 2.467 232 L HA 0.473 4.813 4.340 -0.000 0.000 0.213 232 L C 0.808 177.156 176.870 -0.871 0.000 1.053 232 L CA 0.386 54.788 54.840 -0.730 0.000 0.847 232 L CB 0.154 41.717 42.059 -0.827 0.000 1.075 232 L HN 0.150 nan 8.230 nan 0.000 0.479 233 F N -0.503 119.367 119.950 -0.134 0.000 2.577 233 F HA 0.397 4.923 4.527 -0.000 0.000 0.318 233 F C -1.743 174.013 175.800 -0.074 0.000 1.065 233 F CA -1.881 56.065 58.000 -0.091 0.000 0.929 233 F CB 0.851 39.810 39.000 -0.069 0.000 1.237 233 F HN -0.306 nan 8.300 nan 0.000 0.468 234 P HA 0.066 nan 4.420 nan 0.000 0.235 234 P C -0.862 176.471 177.300 0.055 0.000 1.177 234 P CA 0.889 64.021 63.100 0.053 0.000 0.785 234 P CB 0.283 32.001 31.700 0.031 0.000 0.885 235 D N -2.153 118.295 120.400 0.080 0.000 2.643 235 D HA 0.430 5.069 4.640 -0.000 0.000 0.283 235 D C -0.310 175.987 176.300 -0.005 0.000 1.242 235 D CA -1.033 52.986 54.000 0.031 0.000 0.863 235 D CB 0.028 40.834 40.800 0.011 0.000 1.382 235 D HN -0.175 nan 8.370 nan 0.000 0.444 236 A N -0.010 122.788 122.820 -0.038 0.000 2.370 236 A HA 0.204 4.524 4.320 -0.000 0.000 0.238 236 A C 0.233 177.751 177.584 -0.109 0.000 1.289 236 A CA -0.301 51.686 52.037 -0.083 0.000 0.885 236 A CB -1.147 17.821 19.000 -0.053 0.000 0.961 236 A HN 0.410 nan 8.150 nan 0.000 0.499 237 N N 0.000 118.641 118.700 -0.098 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 52.996 53.050 -0.090 0.000 0.885 237 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667