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 1azd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE EGNLRLTRVS 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 0.000 177.596 177.584 0.021 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 D N 1.746 122.151 120.400 0.008 0.000 2.341 2 D HA 0.433 5.073 4.640 0.000 0.000 0.245 2 D C -0.277 176.043 176.300 0.034 0.000 1.106 2 D CA 0.758 54.762 54.000 0.007 0.000 0.905 2 D CB 1.043 41.821 40.800 -0.037 0.000 1.202 2 D HN 0.138 nan 8.370 nan 0.000 0.426 3 T N 2.554 117.140 114.554 0.053 0.000 2.743 3 T HA 0.370 4.720 4.350 0.000 0.000 0.293 3 T C 0.206 174.950 174.700 0.073 0.000 0.945 3 T CA -0.450 61.697 62.100 0.078 0.000 1.030 3 T CB 0.423 69.350 68.868 0.097 0.000 0.912 3 T HN 0.121 nan 8.240 nan 0.000 0.483 4 I N 4.000 124.620 120.570 0.084 0.000 2.465 4 I HA 0.428 4.599 4.170 0.000 0.000 0.291 4 I C -0.396 175.807 176.117 0.142 0.000 1.014 4 I CA -0.849 60.491 61.300 0.067 0.000 1.093 4 I CB 1.968 39.889 38.000 -0.133 0.000 1.267 4 I HN 0.292 nan 8.210 nan 0.000 0.431 5 V N 5.227 125.219 119.914 0.130 0.000 2.448 5 V HA 0.850 4.970 4.120 0.000 0.000 0.295 5 V C 0.080 176.273 176.094 0.165 0.000 1.025 5 V CA -0.385 62.009 62.300 0.156 0.000 0.859 5 V CB 1.736 33.641 31.823 0.136 0.000 0.988 5 V HN 0.917 nan 8.190 nan 0.000 0.431 6 A N 4.274 127.222 122.820 0.213 0.000 2.539 6 A HA 0.897 5.217 4.320 0.000 0.000 0.296 6 A C -1.402 176.333 177.584 0.252 0.000 1.073 6 A CA -0.572 51.601 52.037 0.227 0.000 0.700 6 A CB 2.179 21.300 19.000 0.201 0.000 1.296 6 A HN 0.581 nan 8.150 nan 0.000 0.405 7 V N 2.158 122.250 119.914 0.296 0.000 2.384 7 V HA 0.429 4.549 4.120 0.000 0.000 0.287 7 V C -0.194 176.004 176.094 0.173 0.000 1.020 7 V CA -0.347 62.096 62.300 0.238 0.000 0.850 7 V CB 1.253 33.245 31.823 0.282 0.000 0.987 7 V HN 0.978 nan 8.190 nan 0.000 0.436 8 E N 5.303 125.565 120.200 0.103 0.000 2.166 8 E HA 0.626 4.976 4.350 0.000 0.000 0.275 8 E C -1.443 175.112 176.600 -0.076 0.000 0.941 8 E CA -0.961 55.466 56.400 0.045 0.000 0.784 8 E CB 1.864 31.612 29.700 0.081 0.000 1.115 8 E HN 0.344 nan 8.360 nan 0.000 0.399 9 L N 3.415 124.541 121.223 -0.162 0.000 2.270 9 L HA 0.257 4.597 4.340 0.000 0.000 0.286 9 L C -0.578 176.218 176.870 -0.124 0.000 1.059 9 L CA -0.128 54.488 54.840 -0.374 0.000 0.839 9 L CB 0.712 42.402 42.059 -0.614 0.000 1.221 9 L HN 0.623 nan 8.230 nan 0.000 0.431 10 D N 1.244 121.571 120.400 -0.122 0.000 2.373 10 D HA 0.211 4.851 4.640 0.000 0.000 0.227 10 D C 0.933 177.264 176.300 0.052 0.000 1.091 10 D CA -0.111 53.801 54.000 -0.147 0.000 0.840 10 D CB 1.419 41.834 40.800 -0.641 0.000 1.060 10 D HN 0.576 nan 8.370 nan 0.000 0.502 11 T N 0.856 115.520 114.554 0.184 0.000 3.086 11 T HA 0.128 4.478 4.350 0.000 0.000 0.250 11 T C 0.214 175.040 174.700 0.210 0.000 1.074 11 T CA -0.146 62.087 62.100 0.221 0.000 0.988 11 T CB -0.183 68.817 68.868 0.219 0.000 0.988 11 T HN 0.347 nan 8.240 nan 0.000 0.530 12 Y N 1.986 122.320 120.300 0.056 0.000 2.362 12 Y HA 0.441 4.991 4.550 0.000 0.000 0.326 12 Y C -3.053 172.894 175.900 0.078 0.000 1.083 12 Y CA -2.472 55.658 58.100 0.050 0.000 1.073 12 Y CB 2.388 40.854 38.460 0.010 0.000 1.211 12 Y HN -0.107 nan 8.280 nan 0.000 0.433 13 P HA 0.233 nan 4.420 nan 0.000 0.274 13 P C -1.412 175.840 177.300 -0.079 0.000 1.504 13 P CA -0.246 62.796 63.100 -0.097 0.000 1.011 13 P CB 0.188 31.803 31.700 -0.142 0.000 1.366 14 N N 1.511 120.271 118.700 0.101 0.000 2.739 14 N HA 0.032 4.772 4.740 0.000 0.000 0.266 14 N C 1.671 177.199 175.510 0.029 0.000 1.168 14 N CA -0.116 53.000 53.050 0.111 0.000 1.055 14 N CB 0.136 38.711 38.487 0.146 0.000 1.393 14 N HN 0.369 nan 8.380 nan 0.000 0.514 15 T N -1.917 112.629 114.554 -0.014 0.000 2.881 15 T HA -0.225 4.125 4.350 0.000 0.000 0.270 15 T C 1.361 176.043 174.700 -0.031 0.000 1.068 15 T CA 1.129 63.200 62.100 -0.049 0.000 1.131 15 T CB -0.133 68.697 68.868 -0.063 0.000 0.871 15 T HN 0.476 nan 8.240 nan 0.000 0.479 16 D N 2.393 122.790 120.400 -0.006 0.000 2.351 16 D HA -0.098 4.542 4.640 0.000 0.000 0.216 16 D C 1.590 177.883 176.300 -0.012 0.000 0.968 16 D CA 0.812 54.809 54.000 -0.005 0.000 0.899 16 D CB -0.426 40.380 40.800 0.009 0.000 0.907 16 D HN 0.801 nan 8.370 nan 0.000 0.514 17 I N -5.187 115.375 120.570 -0.013 0.000 3.707 17 I HA 0.583 4.753 4.170 0.000 0.000 0.330 17 I C 0.923 177.013 176.117 -0.045 0.000 1.572 17 I CA -0.346 60.939 61.300 -0.026 0.000 1.104 17 I CB 0.894 38.884 38.000 -0.016 0.000 1.240 17 I HN -0.007 nan 8.210 nan 0.000 0.475 18 G N 0.636 109.402 108.800 -0.056 0.000 2.148 18 G HA2 -0.210 3.750 3.960 0.000 0.000 0.203 18 G HA3 -0.210 3.750 3.960 0.000 0.000 0.203 18 G C -0.492 174.334 174.900 -0.125 0.000 0.993 18 G CA -0.258 44.792 45.100 -0.084 0.000 0.661 18 G HN 0.447 nan 8.290 nan 0.000 0.518 19 D N 2.249 122.579 120.400 -0.116 0.000 2.351 19 D HA 0.442 5.082 4.640 0.000 0.000 0.251 19 D C -1.424 174.686 176.300 -0.317 0.000 1.137 19 D CA -1.042 52.835 54.000 -0.205 0.000 0.879 19 D CB 1.287 42.075 40.800 -0.020 0.000 1.181 19 D HN 0.196 nan 8.370 nan 0.000 0.448 20 P HA -0.054 nan 4.420 nan 0.000 0.264 20 P C 0.105 177.003 177.300 -0.669 0.000 1.179 20 P CA -0.082 62.596 63.100 -0.704 0.000 0.763 20 P CB 0.372 31.451 31.700 -1.035 0.000 0.806 21 S N 1.875 117.232 115.700 -0.571 0.000 3.120 21 S HA 0.142 4.612 4.470 0.000 0.000 0.259 21 S C 0.007 174.495 174.600 -0.188 0.000 1.191 21 S CA -0.289 57.733 58.200 -0.296 0.000 1.257 21 S CB -1.530 61.578 63.200 -0.154 0.000 0.964 21 S HN 0.477 nan 8.310 nan 0.000 0.473 22 Y N -4.595 115.734 120.300 0.048 0.000 2.609 22 Y HA 0.711 5.261 4.550 0.000 0.000 0.336 22 Y C -3.469 172.576 175.900 0.241 0.000 1.129 22 Y CA -3.722 54.429 58.100 0.084 0.000 1.040 22 Y CB -0.341 38.160 38.460 0.069 0.000 1.310 22 Y HN -0.148 nan 8.280 nan 0.000 0.460 23 P HA 0.030 nan 4.420 nan 0.000 0.259 23 P C -0.779 176.912 177.300 0.651 0.000 1.163 23 P CA 1.240 64.578 63.100 0.397 0.000 0.760 23 P CB -0.065 31.735 31.700 0.165 0.000 0.762 24 H N 2.326 121.706 119.070 0.516 0.000 3.046 24 H HA 0.508 5.064 4.556 0.000 0.000 0.361 24 H C -0.495 174.980 175.328 0.244 0.000 1.235 24 H CA -1.208 55.093 56.048 0.422 0.000 1.146 24 H CB 0.946 30.907 29.762 0.332 0.000 1.859 24 H HN 0.256 nan 8.280 nan 0.000 0.548 25 I N -0.245 120.441 120.570 0.194 0.000 2.566 25 I HA 0.851 5.021 4.170 0.000 0.000 0.303 25 I C -0.052 176.152 176.117 0.146 0.000 0.983 25 I CA -0.716 60.575 61.300 -0.014 0.000 1.235 25 I CB 1.824 39.726 38.000 -0.163 0.000 1.386 25 I HN 0.742 nan 8.210 nan 0.000 0.494 26 G N 4.836 113.701 108.800 0.109 0.000 2.692 26 G HA2 0.642 4.602 3.960 0.000 0.000 0.291 26 G HA3 0.642 4.602 3.960 0.000 0.000 0.291 26 G C -1.427 173.520 174.900 0.078 0.000 1.423 26 G CA -0.817 44.354 45.100 0.118 0.000 0.843 26 G HN 0.630 nan 8.290 nan 0.000 0.486 27 I N 1.566 122.153 120.570 0.029 0.000 2.355 27 I HA 0.265 4.435 4.170 0.000 0.000 0.288 27 I C -1.071 175.023 176.117 -0.037 0.000 0.999 27 I CA -0.748 60.564 61.300 0.020 0.000 1.163 27 I CB 1.792 39.787 38.000 -0.009 0.000 1.316 27 I HN 0.235 nan 8.210 nan 0.000 0.454 28 D N 7.687 128.121 120.400 0.057 0.000 2.193 28 D HA 0.436 5.076 4.640 0.000 0.000 0.244 28 D C -0.258 176.103 176.300 0.101 0.000 1.064 28 D CA -0.180 53.854 54.000 0.057 0.000 0.845 28 D CB 2.401 43.321 40.800 0.200 0.000 1.148 28 D HN 0.170 nan 8.370 nan 0.000 0.464 29 I N 2.482 123.080 120.570 0.046 0.000 2.502 29 I HA 0.145 4.315 4.170 0.000 0.000 0.276 29 I C 0.862 177.041 176.117 0.104 0.000 1.057 29 I CA -0.356 61.003 61.300 0.099 0.000 1.163 29 I CB 0.574 38.630 38.000 0.094 0.000 1.288 29 I HN 0.501 nan 8.210 nan 0.000 0.479 30 K N 1.079 121.601 120.400 0.203 0.000 3.584 30 K HA -0.183 4.137 4.320 0.000 0.000 0.300 30 K C 0.448 177.145 176.600 0.161 0.000 1.285 30 K CA 1.349 57.772 56.287 0.226 0.000 1.008 30 K CB -0.624 31.952 32.500 0.126 0.000 1.271 30 K HN 0.594 nan 8.250 nan 0.000 0.447 31 S N -0.604 115.040 115.700 -0.094 0.000 2.569 31 S HA 0.437 4.907 4.470 0.000 0.000 0.280 31 S C 0.351 174.328 174.600 -1.037 0.000 1.111 31 S CA -0.342 57.559 58.200 -0.497 0.000 0.887 31 S CB 2.359 65.409 63.200 -0.250 0.000 1.095 31 S HN 0.079 nan 8.310 nan 0.000 0.476 32 V N 3.410 122.533 119.914 -1.318 0.000 2.871 32 V HA 0.223 4.343 4.120 0.000 0.000 0.256 32 V C 0.917 176.794 176.094 -0.361 0.000 1.082 32 V CA 1.136 62.877 62.300 -0.931 0.000 1.105 32 V CB -0.496 30.977 31.823 -0.584 0.000 0.713 32 V HN 0.762 nan 8.190 nan 0.000 0.473 33 R N 1.817 122.140 120.500 -0.294 0.000 2.351 33 R HA 0.210 4.550 4.340 0.000 0.000 0.321 33 R C 0.485 176.691 176.300 -0.157 0.000 1.182 33 R CA -0.041 55.957 56.100 -0.170 0.000 1.011 33 R CB 0.132 30.349 30.300 -0.139 0.000 1.048 33 R HN 0.410 nan 8.270 nan 0.000 0.490 34 S N 2.748 118.377 115.700 -0.118 0.000 2.558 34 S HA -0.030 4.440 4.470 0.000 0.000 0.291 34 S C 1.156 175.662 174.600 -0.156 0.000 1.306 34 S CA -0.331 57.804 58.200 -0.110 0.000 1.056 34 S CB 0.764 63.939 63.200 -0.040 0.000 0.836 34 S HN 0.469 nan 8.310 nan 0.000 0.504 35 K N 0.801 121.050 120.400 -0.251 0.000 2.288 35 K HA 0.105 4.425 4.320 0.000 0.000 0.201 35 K C 0.371 176.778 176.600 -0.320 0.000 1.048 35 K CA 0.867 56.923 56.287 -0.386 0.000 0.956 35 K CB -0.142 31.832 32.500 -0.877 0.000 0.746 35 K HN 0.519 nan 8.250 nan 0.000 0.461 36 K N -0.063 120.204 120.400 -0.222 0.000 2.589 36 K HA 0.136 4.456 4.320 0.000 0.000 0.265 36 K C -1.260 175.328 176.600 -0.019 0.000 0.935 36 K CA -0.247 55.988 56.287 -0.086 0.000 0.850 36 K CB 1.230 33.704 32.500 -0.043 0.000 1.372 36 K HN 0.040 nan 8.250 nan 0.000 0.420 37 T N -0.347 114.222 114.554 0.026 0.000 2.716 37 T HA 0.968 5.318 4.350 0.000 0.000 0.286 37 T C -1.088 173.686 174.700 0.124 0.000 1.052 37 T CA -0.595 61.553 62.100 0.081 0.000 1.024 37 T CB 1.641 70.530 68.868 0.035 0.000 1.349 37 T HN 0.875 nan 8.240 nan 0.000 0.525 38 A N 0.468 123.405 122.820 0.194 0.000 2.577 38 A HA 0.694 5.014 4.320 0.000 0.000 0.297 38 A C -0.754 176.996 177.584 0.276 0.000 1.060 38 A CA -0.959 51.193 52.037 0.191 0.000 0.697 38 A CB 1.371 20.449 19.000 0.129 0.000 1.281 38 A HN 1.019 nan 8.150 nan 0.000 0.402 39 K N 0.613 121.107 120.400 0.157 0.000 2.448 39 K HA 0.239 4.559 4.320 0.000 0.000 0.278 39 K C -1.126 175.606 176.600 0.218 0.000 1.009 39 K CA 0.243 56.527 56.287 -0.005 0.000 0.995 39 K CB 0.445 32.656 32.500 -0.482 0.000 0.917 39 K HN 0.646 nan 8.250 nan 0.000 0.481 40 W N 4.372 125.713 121.300 0.067 0.000 2.715 40 W HA 0.297 4.957 4.660 0.000 0.000 0.331 40 W C -1.292 175.285 176.519 0.097 0.000 1.031 40 W CA -1.071 56.336 57.345 0.103 0.000 1.237 40 W CB 0.689 30.232 29.460 0.138 0.000 1.378 40 W HN 0.576 nan 8.180 nan 0.000 0.454 41 N N 6.482 125.147 118.700 -0.058 0.000 2.807 41 N HA 0.037 4.777 4.740 0.000 0.000 0.259 41 N C 0.398 175.573 175.510 -0.558 0.000 1.149 41 N CA -0.415 52.494 53.050 -0.235 0.000 1.042 41 N CB 0.371 38.806 38.487 -0.086 0.000 1.367 41 N HN 0.215 nan 8.380 nan 0.000 0.516 42 M N 2.029 121.071 119.600 -0.930 0.000 2.338 42 M HA -0.080 4.400 4.480 0.000 0.000 0.360 42 M C -0.142 175.857 176.300 -0.501 0.000 1.547 42 M CA 0.919 55.591 55.300 -1.047 0.000 1.001 42 M CB -0.057 32.005 32.600 -0.897 0.000 2.008 42 M HN 0.446 nan 8.290 nan 0.000 0.464 43 Q N 4.256 123.758 119.800 -0.496 0.000 2.655 43 Q HA 0.156 4.496 4.340 0.000 0.000 0.228 43 Q C -0.481 175.329 176.000 -0.317 0.000 1.186 43 Q CA -0.380 55.062 55.803 -0.602 0.000 1.004 43 Q CB 0.203 28.163 28.738 -1.296 0.000 1.242 43 Q HN 0.680 nan 8.270 nan 0.000 0.558 44 N N 1.017 119.615 118.700 -0.169 0.000 2.301 44 N HA -0.057 4.683 4.740 0.000 0.000 0.267 44 N C 0.905 176.386 175.510 -0.049 0.000 1.304 44 N CA 2.021 55.037 53.050 -0.056 0.000 0.851 44 N CB 0.356 38.818 38.487 -0.042 0.000 1.070 44 N HN 0.700 nan 8.380 nan 0.000 0.483 45 G N 2.431 111.238 108.800 0.011 0.000 2.234 45 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 45 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 45 G C -0.199 174.708 174.900 0.012 0.000 0.997 45 G CA 0.062 45.169 45.100 0.012 0.000 0.623 45 G HN 0.636 nan 8.290 nan 0.000 0.514 46 K N 0.726 121.120 120.400 -0.011 0.000 2.110 46 K HA 0.621 4.941 4.320 0.000 0.000 0.263 46 K C 0.260 176.953 176.600 0.155 0.000 0.975 46 K CA -0.600 55.699 56.287 0.019 0.000 0.895 46 K CB 2.377 34.795 32.500 -0.137 0.000 1.060 46 K HN 0.115 nan 8.250 nan 0.000 0.448 47 V N 2.012 121.979 119.914 0.089 0.000 2.455 47 V HA 0.280 4.400 4.120 0.000 0.000 0.273 47 V C 0.903 176.877 176.094 -0.201 0.000 1.045 47 V CA -0.377 61.886 62.300 -0.061 0.000 0.976 47 V CB 0.856 32.651 31.823 -0.046 0.000 0.993 47 V HN 0.887 nan 8.190 nan 0.000 0.475 48 G N 3.340 111.626 108.800 -0.857 0.000 2.601 48 G HA2 0.721 4.681 3.960 0.000 0.000 0.317 48 G HA3 0.721 4.681 3.960 0.000 0.000 0.317 48 G C -0.727 173.611 174.900 -0.938 0.000 1.246 48 G CA -0.513 43.838 45.100 -1.248 0.000 1.012 48 G HN 0.586 nan 8.290 nan 0.000 0.494 49 T N -0.202 114.060 114.554 -0.487 0.000 2.991 49 T HA 0.623 4.973 4.350 0.000 0.000 0.303 49 T C -0.497 174.006 174.700 -0.329 0.000 1.015 49 T CA -0.143 61.757 62.100 -0.334 0.000 1.007 49 T CB 1.562 70.253 68.868 -0.296 0.000 1.034 49 T HN 0.965 nan 8.240 nan 0.000 0.446 50 A N 3.203 125.686 122.820 -0.560 0.000 2.318 50 A HA 0.725 5.045 4.320 0.000 0.000 0.317 50 A C -0.730 176.508 177.584 -0.576 0.000 1.159 50 A CA -0.741 50.928 52.037 -0.613 0.000 0.799 50 A CB 0.657 19.090 19.000 -0.945 0.000 1.194 50 A HN 0.886 nan 8.150 nan 0.000 0.479 51 H N 2.397 121.360 119.070 -0.178 0.000 2.511 51 H HA 0.478 5.034 4.556 0.000 0.000 0.328 51 H C -1.114 174.181 175.328 -0.056 0.000 1.044 51 H CA -0.222 55.770 56.048 -0.094 0.000 1.212 51 H CB 1.548 31.272 29.762 -0.064 0.000 1.428 51 H HN 0.497 nan 8.280 nan 0.000 0.483 52 I N 4.304 124.924 120.570 0.084 0.000 2.460 52 I HA 0.313 4.484 4.170 0.000 0.000 0.298 52 I C 0.054 176.227 176.117 0.093 0.000 0.989 52 I CA -0.219 61.140 61.300 0.099 0.000 1.173 52 I CB 1.471 39.531 38.000 0.100 0.000 1.338 52 I HN 0.376 nan 8.210 nan 0.000 0.456 53 I N 5.602 126.198 120.570 0.042 0.000 2.722 53 I HA 0.483 4.653 4.170 0.000 0.000 0.295 53 I C -1.486 174.532 176.117 -0.167 0.000 1.161 53 I CA -0.907 60.344 61.300 -0.081 0.000 1.032 53 I CB 2.294 40.245 38.000 -0.083 0.000 1.244 53 I HN 0.442 nan 8.210 nan 0.000 0.421 54 Y N 4.673 124.639 120.300 -0.558 0.000 2.521 54 Y HA 0.541 5.091 4.550 0.000 0.000 0.332 54 Y C -1.731 173.902 175.900 -0.446 0.000 1.121 54 Y CA -0.896 56.851 58.100 -0.588 0.000 1.037 54 Y CB 1.981 39.827 38.460 -1.024 0.000 1.330 54 Y HN 0.776 nan 8.280 nan 0.000 0.452 55 N N 0.243 118.260 118.700 -1.138 0.000 2.405 55 N HA 0.338 5.078 4.740 0.000 0.000 0.274 55 N C -0.785 174.203 175.510 -0.870 0.000 1.170 55 N CA -0.276 52.328 53.050 -0.744 0.000 0.848 55 N CB 1.861 40.111 38.487 -0.394 0.000 1.629 55 N HN 0.427 nan 8.380 nan 0.000 0.481 56 S N 0.039 115.477 115.700 -0.436 0.000 2.562 56 S HA -0.006 4.464 4.470 0.000 0.000 0.221 56 S C 1.166 175.661 174.600 -0.175 0.000 0.975 56 S CA 0.466 58.525 58.200 -0.234 0.000 0.918 56 S CB -0.335 62.863 63.200 -0.003 0.000 0.772 56 S HN 0.388 nan 8.310 nan 0.000 0.531 57 V N 1.885 121.683 119.914 -0.192 0.000 2.346 57 V HA 0.103 4.223 4.120 0.000 0.000 0.244 57 V C 2.842 178.849 176.094 -0.145 0.000 1.037 57 V CA 1.758 63.978 62.300 -0.134 0.000 1.029 57 V CB -1.479 30.274 31.823 -0.115 0.000 0.663 57 V HN 0.610 nan 8.190 nan 0.000 0.454 58 G N -1.126 107.556 108.800 -0.197 0.000 2.464 58 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 58 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 58 G C 0.826 175.628 174.900 -0.163 0.000 1.138 58 G CA 0.379 45.377 45.100 -0.170 0.000 0.793 58 G HN 0.535 nan 8.290 nan 0.000 0.539 59 K N -0.672 119.586 120.400 -0.236 0.000 3.148 59 K HA -0.210 4.110 4.320 0.000 0.000 0.267 59 K C 0.106 176.696 176.600 -0.016 0.000 0.996 59 K CA 0.594 56.813 56.287 -0.112 0.000 0.737 59 K CB -0.928 31.554 32.500 -0.031 0.000 1.308 59 K HN 0.504 nan 8.250 nan 0.000 0.470 60 R N 1.472 121.931 120.500 -0.068 0.000 2.500 60 R HA 0.259 4.599 4.340 0.000 0.000 0.299 60 R C -1.242 175.134 176.300 0.127 0.000 1.038 60 R CA -0.877 55.239 56.100 0.028 0.000 0.903 60 R CB 0.882 31.160 30.300 -0.035 0.000 1.177 60 R HN 0.126 nan 8.270 nan 0.000 0.455 61 L N 3.418 124.809 121.223 0.280 0.000 2.290 61 L HA 0.451 4.791 4.340 0.000 0.000 0.284 61 L C -1.151 175.828 176.870 0.183 0.000 1.078 61 L CA 0.579 55.593 54.840 0.290 0.000 0.815 61 L CB 1.522 43.762 42.059 0.302 0.000 1.162 61 L HN 0.601 nan 8.230 nan 0.000 0.435 62 S N 3.602 119.376 115.700 0.122 0.000 2.568 62 S HA 0.984 5.454 4.470 0.000 0.000 0.293 62 S C -0.833 173.820 174.600 0.089 0.000 1.089 62 S CA -0.385 57.870 58.200 0.091 0.000 0.945 62 S CB 1.823 65.048 63.200 0.042 0.000 1.077 62 S HN 0.993 nan 8.310 nan 0.000 0.485 63 A N 1.182 124.046 122.820 0.074 0.000 2.515 63 A HA 0.853 5.173 4.320 0.000 0.000 0.298 63 A C -1.399 176.203 177.584 0.029 0.000 1.059 63 A CA -0.780 51.291 52.037 0.057 0.000 0.698 63 A CB 1.292 20.327 19.000 0.059 0.000 1.289 63 A HN 0.804 nan 8.150 nan 0.000 0.404 64 V N 0.462 120.390 119.914 0.022 0.000 2.760 64 V HA 0.675 4.796 4.120 0.000 0.000 0.309 64 V C -0.633 175.438 176.094 -0.038 0.000 1.077 64 V CA -0.759 61.552 62.300 0.018 0.000 0.910 64 V CB 1.483 33.350 31.823 0.073 0.000 1.008 64 V HN 0.727 nan 8.190 nan 0.000 0.424 65 V N 3.218 123.090 119.914 -0.071 0.000 2.448 65 V HA 0.794 4.914 4.120 0.000 0.000 0.295 65 V C 0.089 176.194 176.094 0.018 0.000 1.025 65 V CA -0.214 62.025 62.300 -0.101 0.000 0.859 65 V CB 1.744 33.390 31.823 -0.295 0.000 0.988 65 V HN 1.113 nan 8.190 nan 0.000 0.431 66 S N 3.885 119.567 115.700 -0.030 0.000 2.548 66 S HA 0.824 5.294 4.470 0.000 0.000 0.286 66 S C -1.409 173.126 174.600 -0.108 0.000 1.098 66 S CA -0.778 57.431 58.200 0.016 0.000 0.930 66 S CB 1.666 64.899 63.200 0.054 0.000 1.070 66 S HN 0.407 nan 8.310 nan 0.000 0.480 67 Y N 1.595 121.953 120.300 0.096 0.000 2.487 67 Y HA 0.564 5.114 4.550 0.000 0.000 0.337 67 Y C -2.211 173.700 175.900 0.020 0.000 1.076 67 Y CA -2.215 55.909 58.100 0.041 0.000 1.115 67 Y CB 1.362 39.853 38.460 0.051 0.000 1.235 67 Y HN 0.513 nan 8.280 nan 0.000 0.468 68 P HA -0.045 nan 4.420 nan 0.000 0.262 68 P C -1.043 176.310 177.300 0.090 0.000 1.199 68 P CA 0.219 63.377 63.100 0.096 0.000 0.763 68 P CB 0.305 32.048 31.700 0.071 0.000 0.790 69 N N 2.372 121.113 118.700 0.069 0.000 2.522 69 N HA -0.138 4.602 4.740 0.000 0.000 0.281 69 N C 0.721 176.270 175.510 0.066 0.000 1.267 69 N CA 1.753 54.836 53.050 0.054 0.000 0.675 69 N CB -1.627 36.882 38.487 0.037 0.000 0.890 69 N HN 0.934 nan 8.380 nan 0.000 0.542 70 G N 0.776 109.620 108.800 0.073 0.000 2.145 70 G HA2 -0.167 3.793 3.960 0.000 0.000 0.203 70 G HA3 -0.167 3.793 3.960 0.000 0.000 0.203 70 G C -1.168 173.795 174.900 0.104 0.000 1.096 70 G CA -0.079 45.066 45.100 0.075 0.000 1.282 70 G HN 0.479 nan 8.290 nan 0.000 0.474 71 D N 1.720 122.206 120.400 0.144 0.000 2.455 71 D HA 0.498 5.138 4.640 0.000 0.000 0.241 71 D C 0.525 176.937 176.300 0.186 0.000 1.138 71 D CA 1.354 55.455 54.000 0.168 0.000 0.877 71 D CB 1.167 42.098 40.800 0.218 0.000 1.187 71 D HN 0.785 nan 8.370 nan 0.000 0.451 72 S N 0.475 116.265 115.700 0.150 0.000 2.571 72 S HA 0.792 5.262 4.470 0.000 0.000 0.284 72 S C -0.649 174.038 174.600 0.145 0.000 1.128 72 S CA -1.064 57.222 58.200 0.142 0.000 0.970 72 S CB 1.789 65.045 63.200 0.093 0.000 1.039 72 S HN 0.449 nan 8.310 nan 0.000 0.485 73 A N 1.968 124.891 122.820 0.171 0.000 2.295 73 A HA 0.919 5.239 4.320 0.000 0.000 0.318 73 A C 0.115 177.740 177.584 0.068 0.000 1.134 73 A CA -0.743 51.379 52.037 0.140 0.000 0.827 73 A CB 1.507 20.635 19.000 0.213 0.000 1.136 73 A HN 0.984 nan 8.150 nan 0.000 0.493 74 T N -0.291 114.299 114.554 0.060 0.000 2.932 74 T HA 0.568 4.918 4.350 0.000 0.000 0.318 74 T C -1.872 172.860 174.700 0.053 0.000 1.265 74 T CA -0.182 61.944 62.100 0.044 0.000 1.036 74 T CB 1.367 70.261 68.868 0.043 0.000 1.209 74 T HN 1.686 nan 8.240 nan 0.000 0.484 75 V N 2.830 122.777 119.914 0.055 0.000 3.000 75 V HA 0.827 4.947 4.120 0.000 0.000 0.300 75 V C -1.465 174.684 176.094 0.092 0.000 1.251 75 V CA -0.286 62.059 62.300 0.075 0.000 0.972 75 V CB 2.417 34.286 31.823 0.077 0.000 1.065 75 V HN 1.061 nan 8.190 nan 0.000 0.431 76 S N 4.847 120.616 115.700 0.115 0.000 2.588 76 S HA 0.842 5.312 4.470 0.000 0.000 0.275 76 S C -1.803 172.935 174.600 0.231 0.000 1.130 76 S CA -0.594 57.691 58.200 0.142 0.000 0.855 76 S CB 2.057 65.311 63.200 0.089 0.000 1.116 76 S HN 1.080 nan 8.310 nan 0.000 0.472 77 Y N 1.003 121.343 120.300 0.066 0.000 2.313 77 Y HA 0.334 4.884 4.550 0.000 0.000 0.320 77 Y C -1.871 174.075 175.900 0.076 0.000 1.171 77 Y CA -0.922 57.217 58.100 0.065 0.000 1.093 77 Y CB 0.898 39.401 38.460 0.072 0.000 1.224 77 Y HN 0.663 nan 8.280 nan 0.000 0.421 78 D N 4.703 124.906 120.400 -0.328 0.000 2.358 78 D HA 0.432 5.072 4.640 0.000 0.000 0.258 78 D C -1.014 175.044 176.300 -0.403 0.000 1.223 78 D CA 0.746 54.587 54.000 -0.265 0.000 0.886 78 D CB 1.318 41.991 40.800 -0.210 0.000 1.120 78 D HN 0.331 nan 8.370 nan 0.000 0.482 79 V N 2.378 122.229 119.914 -0.105 0.000 2.969 79 V HA 0.254 4.374 4.120 0.000 0.000 0.304 79 V C -1.800 174.353 176.094 0.100 0.000 1.192 79 V CA -0.894 61.389 62.300 -0.027 0.000 0.962 79 V CB 2.555 34.446 31.823 0.112 0.000 1.045 79 V HN 0.414 nan 8.190 nan 0.000 0.428 80 D N 4.779 125.208 120.400 0.049 0.000 2.443 80 D HA 0.349 4.989 4.640 0.000 0.000 0.221 80 D C 0.920 177.222 176.300 0.004 0.000 1.097 80 D CA -0.118 53.919 54.000 0.061 0.000 0.865 80 D CB 1.186 41.981 40.800 -0.008 0.000 1.034 80 D HN 0.526 nan 8.370 nan 0.000 0.511 81 L N 2.541 123.773 121.223 0.016 0.000 2.551 81 L HA -0.036 4.304 4.340 0.000 0.000 0.228 81 L C 1.252 178.021 176.870 -0.168 0.000 1.153 81 L CA 0.250 55.045 54.840 -0.075 0.000 0.851 81 L CB -0.064 41.894 42.059 -0.169 0.000 0.959 81 L HN 0.356 nan 8.230 nan 0.000 0.451 82 D N 0.789 121.004 120.400 -0.308 0.000 2.116 82 D HA -0.177 4.463 4.640 0.000 0.000 0.193 82 D C 1.094 176.934 176.300 -0.766 0.000 0.998 82 D CA 1.290 54.785 54.000 -0.841 0.000 0.836 82 D CB -0.322 40.071 40.800 -0.678 0.000 0.951 82 D HN 0.451 nan 8.370 nan 0.000 0.449 83 N N 0.398 118.883 118.700 -0.357 0.000 2.378 83 N HA 0.073 4.814 4.740 0.000 0.000 0.243 83 N C 0.657 176.109 175.510 -0.096 0.000 1.137 83 N CA 0.040 52.963 53.050 -0.212 0.000 0.862 83 N CB 1.556 39.969 38.487 -0.123 0.000 1.116 83 N HN 0.123 nan 8.380 nan 0.000 0.499 84 V N -0.552 119.314 119.914 -0.080 0.000 3.442 84 V HA 0.200 4.320 4.120 0.000 0.000 0.205 84 V C 0.855 177.000 176.094 0.086 0.000 1.320 84 V CA 0.114 62.427 62.300 0.020 0.000 1.306 84 V CB 0.296 32.142 31.823 0.038 0.000 1.267 84 V HN 0.091 nan 8.190 nan 0.000 0.538 85 L N 2.855 124.151 121.223 0.122 0.000 2.456 85 L HA 0.354 4.695 4.340 0.000 0.000 0.257 85 L C -2.159 174.985 176.870 0.457 0.000 1.162 85 L CA -1.457 53.527 54.840 0.239 0.000 0.808 85 L CB 0.599 42.805 42.059 0.244 0.000 1.136 85 L HN 0.193 nan 8.230 nan 0.000 0.466 86 P HA 0.068 nan 4.420 nan 0.000 0.276 86 P C -0.400 177.050 177.300 0.250 0.000 1.244 86 P CA -0.503 62.856 63.100 0.432 0.000 0.801 86 P CB 0.689 32.531 31.700 0.237 0.000 1.006 87 E N 0.659 120.622 120.200 -0.396 0.000 2.347 87 E HA -0.098 4.252 4.350 0.000 0.000 0.196 87 E C -0.526 175.902 176.600 -0.286 0.000 1.008 87 E CA 0.475 56.398 56.400 -0.795 0.000 0.852 87 E CB -0.165 28.563 29.700 -1.620 0.000 0.783 87 E HN 0.384 nan 8.360 nan 0.000 0.505 88 W N 1.178 122.451 121.300 -0.044 0.000 2.529 88 W HA 0.460 5.120 4.660 0.000 0.000 0.321 88 W C -0.484 176.052 176.519 0.028 0.000 1.047 88 W CA -0.821 56.531 57.345 0.012 0.000 1.216 88 W CB 1.855 31.275 29.460 -0.067 0.000 1.357 88 W HN -0.099 nan 8.180 nan 0.000 0.489 89 V N 0.178 120.251 119.914 0.265 0.000 3.182 89 V HA 0.677 4.797 4.120 0.000 0.000 0.308 89 V C -0.736 175.420 176.094 0.104 0.000 1.240 89 V CA -1.833 60.552 62.300 0.143 0.000 1.063 89 V CB 2.114 33.984 31.823 0.078 0.000 1.076 89 V HN 0.561 nan 8.190 nan 0.000 0.446 90 R N 0.171 120.679 120.500 0.013 0.000 2.778 90 R HA 0.842 5.182 4.340 0.000 0.000 0.277 90 R C -1.106 175.061 176.300 -0.221 0.000 0.977 90 R CA -0.590 55.485 56.100 -0.041 0.000 0.950 90 R CB 2.235 32.516 30.300 -0.032 0.000 1.165 90 R HN 1.007 nan 8.270 nan 0.000 0.474 91 V N -0.862 118.899 119.914 -0.254 0.000 2.513 91 V HA 0.990 5.110 4.120 0.000 0.000 0.299 91 V C -0.055 175.825 176.094 -0.356 0.000 1.035 91 V CA -0.379 61.627 62.300 -0.491 0.000 0.889 91 V CB 1.515 32.977 31.823 -0.600 0.000 0.988 91 V HN 0.903 nan 8.190 nan 0.000 0.440 92 G N 2.932 111.200 108.800 -0.887 0.000 2.645 92 G HA2 0.661 4.621 3.960 0.000 0.000 0.292 92 G HA3 0.661 4.621 3.960 0.000 0.000 0.292 92 G C -1.811 172.669 174.900 -0.699 0.000 1.415 92 G CA -1.046 43.678 45.100 -0.625 0.000 0.785 92 G HN 0.867 nan 8.290 nan 0.000 0.483 93 L N 0.217 121.167 121.223 -0.453 0.000 2.333 93 L HA 0.833 5.174 4.340 0.000 0.000 0.269 93 L C 0.073 176.894 176.870 -0.081 0.000 1.010 93 L CA -0.907 53.704 54.840 -0.382 0.000 0.818 93 L CB 2.211 43.824 42.059 -0.743 0.000 1.306 93 L HN 0.581 nan 8.230 nan 0.000 0.430 94 S N 0.906 116.549 115.700 -0.094 0.000 2.556 94 S HA 0.935 5.405 4.470 0.000 0.000 0.271 94 S C -1.631 172.893 174.600 -0.127 0.000 1.135 94 S CA -0.197 57.930 58.200 -0.123 0.000 0.858 94 S CB 2.021 65.079 63.200 -0.236 0.000 1.114 94 S HN 0.851 nan 8.310 nan 0.000 0.468 95 A N 1.785 124.537 122.820 -0.114 0.000 2.594 95 A HA 0.831 5.151 4.320 0.000 0.000 0.296 95 A C -0.802 176.744 177.584 -0.062 0.000 1.061 95 A CA -0.224 51.769 52.037 -0.073 0.000 0.689 95 A CB 1.157 20.122 19.000 -0.058 0.000 1.280 95 A HN 1.746 nan 8.150 nan 0.000 0.406 96 S N -0.151 115.527 115.700 -0.036 0.000 2.579 96 S HA 0.911 5.381 4.470 0.000 0.000 0.272 96 S C -0.306 174.285 174.600 -0.014 0.000 1.141 96 S CA 0.130 58.309 58.200 -0.034 0.000 0.843 96 S CB 1.533 64.708 63.200 -0.042 0.000 1.122 96 S HN 2.107 nan 8.310 nan 0.000 0.468 97 T N -1.273 113.269 114.554 -0.020 0.000 2.940 97 T HA 0.932 5.282 4.350 0.000 0.000 0.288 97 T C 0.536 175.212 174.700 -0.040 0.000 1.045 97 T CA -0.198 61.891 62.100 -0.018 0.000 1.018 97 T CB 1.262 70.124 68.868 -0.010 0.000 1.151 97 T HN 1.269 nan 8.240 nan 0.000 0.529 98 G N -0.532 108.234 108.800 -0.057 0.000 3.418 98 G HA2 0.415 4.375 3.960 0.000 0.000 0.179 98 G HA3 0.415 4.375 3.960 0.000 0.000 0.179 98 G C 0.571 175.399 174.900 -0.121 0.000 1.212 98 G CA -0.430 44.620 45.100 -0.084 0.000 0.935 98 G HN 0.710 nan 8.290 nan 0.000 0.716 99 L N -0.469 120.646 121.223 -0.179 0.000 2.017 99 L HA 0.182 4.522 4.340 0.000 0.000 0.208 99 L C 0.769 177.388 176.870 -0.419 0.000 1.073 99 L CA 1.010 55.660 54.840 -0.318 0.000 0.745 99 L CB -0.207 41.600 42.059 -0.419 0.000 0.894 99 L HN 0.332 nan 8.230 nan 0.000 0.432 100 Y N 0.030 120.209 120.300 -0.202 0.000 2.458 100 Y HA 0.376 4.926 4.550 0.000 0.000 0.322 100 Y C 0.130 175.970 175.900 -0.100 0.000 1.259 100 Y CA -0.808 57.205 58.100 -0.146 0.000 1.302 100 Y CB 0.869 39.206 38.460 -0.205 0.000 1.314 100 Y HN -0.061 nan 8.280 nan 0.000 0.509 101 K N 0.062 120.543 120.400 0.135 0.000 2.548 101 K HA 0.645 4.965 4.320 0.000 0.000 0.282 101 K C -1.917 174.737 176.600 0.091 0.000 1.006 101 K CA -0.958 55.374 56.287 0.075 0.000 0.892 101 K CB 2.847 35.367 32.500 0.034 0.000 1.499 101 K HN 0.846 nan 8.250 nan 0.000 0.433 102 E N -0.632 119.613 120.200 0.075 0.000 2.388 102 E HA 0.238 4.588 4.350 0.000 0.000 0.280 102 E C -1.060 175.584 176.600 0.073 0.000 1.019 102 E CA -1.067 55.384 56.400 0.086 0.000 0.806 102 E CB 1.197 30.962 29.700 0.109 0.000 1.246 102 E HN 0.684 nan 8.360 nan 0.000 0.443 103 T N -0.529 114.073 114.554 0.079 0.000 2.918 103 T HA 0.302 4.652 4.350 0.000 0.000 0.302 103 T C -0.085 174.675 174.700 0.099 0.000 1.045 103 T CA -0.497 61.648 62.100 0.074 0.000 1.114 103 T CB 0.119 69.031 68.868 0.073 0.000 0.965 103 T HN 0.570 nan 8.240 nan 0.000 0.540 104 N N 1.136 119.882 118.700 0.077 0.000 2.757 104 N HA 0.237 4.977 4.740 0.000 0.000 0.296 104 N C -1.064 174.489 175.510 0.073 0.000 1.874 104 N CA -0.562 52.540 53.050 0.087 0.000 0.885 104 N CB 0.942 39.451 38.487 0.037 0.000 1.242 104 N HN 0.617 nan 8.380 nan 0.000 0.488 105 T N 1.010 115.634 114.554 0.115 0.000 2.832 105 T HA 0.291 4.641 4.350 0.000 0.000 0.296 105 T C 0.272 175.052 174.700 0.133 0.000 0.968 105 T CA -0.173 61.978 62.100 0.085 0.000 1.107 105 T CB 1.203 70.128 68.868 0.094 0.000 0.916 105 T HN 0.077 nan 8.240 nan 0.000 0.517 106 I N 4.318 124.912 120.570 0.040 0.000 2.339 106 I HA 0.215 4.385 4.170 0.000 0.000 0.290 106 I C 0.382 176.604 176.117 0.175 0.000 0.994 106 I CA -0.729 60.636 61.300 0.107 0.000 1.191 106 I CB 1.296 39.250 38.000 -0.078 0.000 1.343 106 I HN 0.526 nan 8.210 nan 0.000 0.458 107 L N 4.523 125.937 121.223 0.319 0.000 2.513 107 L HA 0.147 4.487 4.340 0.000 0.000 0.222 107 L C 0.835 178.023 176.870 0.530 0.000 1.096 107 L CA 0.607 55.666 54.840 0.366 0.000 0.857 107 L CB -0.284 41.911 42.059 0.226 0.000 1.026 107 L HN 0.814 nan 8.230 nan 0.000 0.469 108 S N -2.897 113.170 115.700 0.611 0.000 2.595 108 S HA 0.534 5.004 4.470 0.000 0.000 0.270 108 S C -2.199 172.856 174.600 0.759 0.000 1.145 108 S CA -0.815 57.732 58.200 0.578 0.000 0.825 108 S CB 1.394 64.790 63.200 0.327 0.000 1.107 108 S HN 0.061 nan 8.310 nan 0.000 0.461 109 W N 1.951 123.548 121.300 0.495 0.000 3.800 109 W HA 0.683 5.344 4.660 0.000 0.000 0.299 109 W C -1.508 175.257 176.519 0.410 0.000 1.231 109 W CA 0.146 57.822 57.345 0.551 0.000 1.232 109 W CB 1.417 31.330 29.460 0.755 0.000 1.291 109 W HN 1.517 nan 8.180 nan 0.000 0.514 110 S N 4.526 120.376 115.700 0.249 0.000 2.556 110 S HA 0.875 5.345 4.470 0.000 0.000 0.271 110 S C -1.817 172.614 174.600 -0.280 0.000 1.135 110 S CA -0.652 57.415 58.200 -0.223 0.000 0.858 110 S CB 2.594 65.756 63.200 -0.062 0.000 1.114 110 S HN 0.750 nan 8.310 nan 0.000 0.468 111 F N 0.591 120.008 119.950 -0.888 0.000 2.619 111 F HA 0.729 5.256 4.527 0.000 0.000 0.308 111 F C -1.299 174.261 175.800 -0.401 0.000 1.097 111 F CA 0.017 57.606 58.000 -0.685 0.000 0.953 111 F CB 2.293 40.614 39.000 -1.132 0.000 1.287 111 F HN 0.771 nan 8.300 nan 0.000 0.446 112 T N 3.350 117.412 114.554 -0.819 0.000 3.011 112 T HA 0.476 4.827 4.350 0.000 0.000 0.303 112 T C -1.496 172.816 174.700 -0.646 0.000 0.997 112 T CA -0.700 61.092 62.100 -0.513 0.000 1.007 112 T CB 1.438 70.105 68.868 -0.335 0.000 1.017 112 T HN 0.629 nan 8.240 nan 0.000 0.443 113 S N 3.263 118.735 115.700 -0.380 0.000 2.500 113 S HA 0.711 5.181 4.470 0.000 0.000 0.301 113 S C -1.266 173.301 174.600 -0.055 0.000 1.092 113 S CA -0.814 57.285 58.200 -0.168 0.000 1.030 113 S CB 0.591 63.806 63.200 0.024 0.000 1.031 113 S HN 0.526 nan 8.310 nan 0.000 0.483 114 K N 3.919 124.304 120.400 -0.025 0.000 2.427 114 K HA 0.458 4.778 4.320 0.000 0.000 0.252 114 K C -1.359 175.237 176.600 -0.006 0.000 0.931 114 K CA -0.664 55.610 56.287 -0.021 0.000 0.793 114 K CB 1.992 34.466 32.500 -0.044 0.000 1.211 114 K HN 0.591 nan 8.250 nan 0.000 0.426 115 L N 3.756 124.969 121.223 -0.017 0.000 2.301 115 L HA 0.358 4.698 4.340 0.000 0.000 0.278 115 L C -0.339 176.522 176.870 -0.016 0.000 1.022 115 L CA -0.542 54.279 54.840 -0.032 0.000 0.854 115 L CB 0.852 42.857 42.059 -0.089 0.000 1.226 115 L HN 0.350 nan 8.230 nan 0.000 0.429 116 K N 2.007 122.402 120.400 -0.009 0.000 2.159 116 K HA 0.570 4.890 4.320 0.000 0.000 0.266 116 K C -0.395 176.206 176.600 0.002 0.000 0.975 116 K CA -0.493 55.794 56.287 0.000 0.000 0.865 116 K CB 2.538 35.038 32.500 0.001 0.000 1.087 116 K HN 0.408 nan 8.250 nan 0.000 0.446 117 S N 1.112 116.814 115.700 0.004 0.000 2.869 117 S HA 0.167 4.637 4.470 0.000 0.000 0.237 117 S C 0.788 175.390 174.600 0.003 0.000 1.077 117 S CA -0.521 57.681 58.200 0.004 0.000 1.140 117 S CB 0.284 63.486 63.200 0.003 0.000 1.187 117 S HN 0.778 nan 8.310 nan 0.000 0.571 118 N N 1.173 119.870 118.700 -0.004 0.000 2.218 118 N HA 0.142 4.882 4.740 0.000 0.000 0.231 118 N C -0.126 175.362 175.510 -0.037 0.000 1.036 118 N CA 0.459 53.501 53.050 -0.012 0.000 1.139 118 N CB -1.116 37.363 38.487 -0.013 0.000 1.456 118 N HN 0.365 nan 8.380 nan 0.000 0.608 119 S N -0.372 115.301 115.700 -0.045 0.000 3.367 119 S HA -0.168 4.302 4.470 0.000 0.000 0.375 119 S C -0.648 173.869 174.600 -0.139 0.000 0.962 119 S CA 1.004 59.163 58.200 -0.068 0.000 1.229 119 S CB -2.539 60.633 63.200 -0.047 0.000 0.905 119 S HN 0.615 nan 8.310 nan 0.000 0.482 120 T N 1.157 115.606 114.554 -0.175 0.000 3.429 120 T HA -0.208 4.142 4.350 0.000 0.000 0.417 120 T C 0.188 174.471 174.700 -0.694 0.000 0.767 120 T CA 1.279 63.148 62.100 -0.384 0.000 2.141 120 T CB -1.806 66.828 68.868 -0.391 0.000 1.699 120 T HN 1.772 nan 8.240 nan 0.000 0.685 121 H N -1.073 117.988 119.070 -0.015 0.000 2.506 121 H HA -0.075 4.481 4.556 0.000 0.000 0.323 121 H C -0.307 175.010 175.328 -0.018 0.000 1.076 121 H CA 1.275 57.311 56.048 -0.020 0.000 1.108 121 H CB -1.262 28.485 29.762 -0.025 0.000 1.569 121 H HN 0.545 nan 8.280 nan 0.000 0.399 122 E N 0.608 120.816 120.200 0.012 0.000 2.212 122 E HA 0.703 5.053 4.350 0.000 0.000 0.270 122 E C 0.329 176.946 176.600 0.027 0.000 0.956 122 E CA -0.340 56.073 56.400 0.021 0.000 0.825 122 E CB 1.999 31.684 29.700 -0.024 0.000 1.167 122 E HN 0.573 nan 8.360 nan 0.000 0.400 123 T N 0.999 115.570 114.554 0.030 0.000 2.865 123 T HA 0.583 4.933 4.350 0.000 0.000 0.294 123 T C -0.606 174.108 174.700 0.023 0.000 1.119 123 T CA -0.987 61.127 62.100 0.023 0.000 1.007 123 T CB 1.195 70.076 68.868 0.021 0.000 1.225 123 T HN 0.164 nan 8.240 nan 0.000 0.515 124 N N 0.001 118.712 118.700 0.018 0.000 2.269 124 N HA 0.801 5.541 4.740 0.000 0.000 0.304 124 N C -1.345 174.181 175.510 0.027 0.000 1.072 124 N CA -0.571 52.499 53.050 0.033 0.000 0.802 124 N CB 2.021 40.532 38.487 0.041 0.000 1.348 124 N HN 0.991 nan 8.380 nan 0.000 0.484 125 A N 0.963 123.810 122.820 0.045 0.000 2.486 125 A HA 0.755 5.075 4.320 0.000 0.000 0.300 125 A C -1.758 175.874 177.584 0.079 0.000 1.048 125 A CA -0.485 51.573 52.037 0.036 0.000 0.696 125 A CB 1.056 20.061 19.000 0.008 0.000 1.278 125 A HN 0.556 nan 8.150 nan 0.000 0.405 126 L N 1.370 122.646 121.223 0.089 0.000 2.370 126 L HA 0.899 5.239 4.340 0.000 0.000 0.266 126 L C -1.034 175.903 176.870 0.113 0.000 1.002 126 L CA -0.176 54.749 54.840 0.142 0.000 0.818 126 L CB 2.109 44.307 42.059 0.231 0.000 1.325 126 L HN 0.924 nan 8.230 nan 0.000 0.418 127 H N 3.517 122.565 119.070 -0.036 0.000 3.026 127 H HA 0.633 5.189 4.556 0.000 0.000 0.352 127 H C -1.840 173.410 175.328 -0.130 0.000 1.090 127 H CA -0.761 55.190 56.048 -0.162 0.000 1.268 127 H CB 1.234 30.910 29.762 -0.143 0.000 1.816 127 H HN 0.506 nan 8.280 nan 0.000 0.518 128 F N 3.012 122.483 119.950 -0.798 0.000 2.599 128 F HA 0.667 5.194 4.527 0.000 0.000 0.311 128 F C -1.474 173.690 175.800 -1.060 0.000 1.076 128 F CA -1.314 56.095 58.000 -0.986 0.000 0.937 128 F CB 1.904 40.228 39.000 -1.126 0.000 1.282 128 F HN 0.550 nan 8.300 nan 0.000 0.460 129 M N 4.015 123.213 119.600 -0.671 0.000 2.182 129 M HA 0.512 4.992 4.480 0.000 0.000 0.266 129 M C -2.485 173.547 176.300 -0.447 0.000 0.989 129 M CA -0.326 54.695 55.300 -0.466 0.000 1.003 129 M CB 1.277 33.695 32.600 -0.304 0.000 1.812 129 M HN 0.662 nan 8.290 nan 0.000 0.472 130 F N 3.821 123.749 119.950 -0.037 0.000 2.391 130 F HA 0.399 4.926 4.527 0.000 0.000 0.359 130 F C 0.846 176.531 175.800 -0.191 0.000 1.122 130 F CA -0.530 57.337 58.000 -0.222 0.000 1.120 130 F CB 0.530 39.208 39.000 -0.537 0.000 1.142 130 F HN 0.575 nan 8.300 nan 0.000 0.483 131 N N 2.869 121.567 118.700 -0.004 0.000 2.279 131 N HA 0.082 4.822 4.740 0.000 0.000 0.226 131 N C -0.745 174.768 175.510 0.006 0.000 1.126 131 N CA 0.176 53.244 53.050 0.030 0.000 0.846 131 N CB 0.324 38.835 38.487 0.040 0.000 1.050 131 N HN 0.693 nan 8.380 nan 0.000 0.502 132 Q N -0.291 119.428 119.800 -0.134 0.000 2.844 132 Q HA 0.095 4.435 4.340 0.000 0.000 0.230 132 Q C -1.865 173.990 176.000 -0.241 0.000 1.005 132 Q CA -0.383 55.389 55.803 -0.052 0.000 1.020 132 Q CB 0.364 29.117 28.738 0.025 0.000 1.920 132 Q HN -0.025 nan 8.270 nan 0.000 0.488 133 F N 1.141 121.157 119.950 0.110 0.000 2.436 133 F HA 0.502 5.030 4.527 0.000 0.000 0.340 133 F C 0.781 176.606 175.800 0.042 0.000 1.113 133 F CA -0.386 57.645 58.000 0.052 0.000 1.022 133 F CB 2.052 41.057 39.000 0.007 0.000 1.128 133 F HN 0.384 nan 8.300 nan 0.000 0.466 134 S N 2.035 117.832 115.700 0.162 0.000 2.632 134 S HA 0.167 4.637 4.470 0.000 0.000 0.267 134 S C 1.252 175.911 174.600 0.099 0.000 1.276 134 S CA -0.523 57.742 58.200 0.108 0.000 0.998 134 S CB 1.137 64.383 63.200 0.076 0.000 0.953 134 S HN 0.811 nan 8.310 nan 0.000 0.547 135 K N 0.456 120.897 120.400 0.068 0.000 2.288 135 K HA -0.005 4.315 4.320 0.000 0.000 0.201 135 K C -0.242 176.380 176.600 0.037 0.000 1.048 135 K CA 1.077 57.394 56.287 0.050 0.000 0.956 135 K CB 0.085 32.608 32.500 0.038 0.000 0.746 135 K HN 0.590 nan 8.250 nan 0.000 0.461 136 D N 0.898 121.320 120.400 0.036 0.000 2.434 136 D HA 0.059 4.699 4.640 0.000 0.000 0.275 136 D C -1.500 174.816 176.300 0.026 0.000 1.172 136 D CA -0.377 53.637 54.000 0.024 0.000 0.916 136 D CB 0.926 41.736 40.800 0.015 0.000 1.041 136 D HN -0.059 nan 8.370 nan 0.000 0.501 137 Q N 2.489 122.308 119.800 0.031 0.000 2.566 137 Q HA 0.205 4.545 4.340 0.000 0.000 0.221 137 Q C 0.725 176.733 176.000 0.013 0.000 1.195 137 Q CA -0.093 55.730 55.803 0.033 0.000 0.967 137 Q CB 0.623 29.386 28.738 0.041 0.000 1.337 137 Q HN 0.221 nan 8.270 nan 0.000 0.553 138 K N 1.334 121.727 120.400 -0.013 0.000 2.442 138 K HA -0.091 4.229 4.320 0.000 0.000 0.198 138 K C 0.022 176.536 176.600 -0.142 0.000 1.042 138 K CA 1.135 57.380 56.287 -0.071 0.000 0.958 138 K CB 0.430 32.865 32.500 -0.108 0.000 0.766 138 K HN 0.584 nan 8.250 nan 0.000 0.474 139 D N -0.064 120.289 120.400 -0.078 0.000 2.368 139 D HA 0.039 4.679 4.640 0.000 0.000 0.218 139 D C 0.213 176.508 176.300 -0.008 0.000 1.112 139 D CA -0.042 53.881 54.000 -0.128 0.000 0.834 139 D CB 0.035 40.780 40.800 -0.092 0.000 0.953 139 D HN 0.006 nan 8.370 nan 0.000 0.505 140 L N 0.662 121.920 121.223 0.059 0.000 2.329 140 L HA 0.467 4.807 4.340 0.000 0.000 0.279 140 L C -0.062 176.863 176.870 0.092 0.000 1.014 140 L CA -1.089 53.799 54.840 0.079 0.000 0.814 140 L CB 2.435 44.519 42.059 0.041 0.000 1.257 140 L HN -0.187 nan 8.230 nan 0.000 0.424 141 I N 4.298 124.897 120.570 0.048 0.000 2.301 141 I HA 0.226 4.396 4.170 0.000 0.000 0.292 141 I C -0.231 175.887 176.117 0.002 0.000 1.046 141 I CA -0.194 61.104 61.300 -0.004 0.000 1.282 141 I CB 0.728 38.675 38.000 -0.088 0.000 1.409 141 I HN 0.316 nan 8.210 nan 0.000 0.484 142 L N 7.423 128.642 121.223 -0.006 0.000 2.292 142 L HA 0.443 4.783 4.340 0.000 0.000 0.284 142 L C -0.196 176.655 176.870 -0.031 0.000 1.065 142 L CA -0.451 54.376 54.840 -0.022 0.000 0.806 142 L CB 0.863 42.905 42.059 -0.028 0.000 1.175 142 L HN 0.569 nan 8.230 nan 0.000 0.431 143 Q N 1.685 121.462 119.800 -0.039 0.000 2.375 143 Q HA 0.619 4.959 4.340 0.000 0.000 0.271 143 Q C 0.342 176.308 176.000 -0.057 0.000 1.074 143 Q CA -0.237 55.538 55.803 -0.047 0.000 0.808 143 Q CB 2.620 31.328 28.738 -0.050 0.000 1.327 143 Q HN 0.835 nan 8.270 nan 0.000 0.441 144 G N 2.276 111.043 108.800 -0.055 0.000 2.527 144 G HA2 -0.290 3.670 3.960 0.000 0.000 0.268 144 G HA3 -0.290 3.670 3.960 0.000 0.000 0.268 144 G C -0.139 174.731 174.900 -0.050 0.000 1.175 144 G CA 0.218 45.284 45.100 -0.056 0.000 0.962 144 G HN 0.720 nan 8.290 nan 0.000 0.560 145 D N 1.949 122.318 120.400 -0.052 0.000 2.340 145 D HA 0.424 5.064 4.640 0.000 0.000 0.220 145 D C 1.428 177.698 176.300 -0.050 0.000 1.039 145 D CA 0.895 54.868 54.000 -0.045 0.000 0.866 145 D CB -0.159 40.615 40.800 -0.042 0.000 0.913 145 D HN 0.892 nan 8.370 nan 0.000 0.523 146 A N 1.253 124.037 122.820 -0.060 0.000 2.524 146 A HA 0.381 4.701 4.320 0.000 0.000 0.250 146 A C 0.855 178.400 177.584 -0.065 0.000 1.078 146 A CA 0.141 52.134 52.037 -0.074 0.000 0.761 146 A CB -0.045 18.903 19.000 -0.086 0.000 1.012 146 A HN 0.168 nan 8.150 nan 0.000 0.500 147 T N -0.270 114.242 114.554 -0.070 0.000 2.901 147 T HA 0.826 5.176 4.350 0.000 0.000 0.293 147 T C -0.030 174.629 174.700 -0.068 0.000 1.084 147 T CA 0.009 62.077 62.100 -0.053 0.000 1.008 147 T CB 1.631 70.479 68.868 -0.034 0.000 1.170 147 T HN 1.187 nan 8.240 nan 0.000 0.509 148 T N -2.863 111.669 114.554 -0.037 0.000 2.807 148 T HA 0.723 5.073 4.350 0.000 0.000 0.277 148 T C 1.256 175.970 174.700 0.024 0.000 1.006 148 T CA -0.099 61.992 62.100 -0.016 0.000 1.006 148 T CB 0.927 69.810 68.868 0.025 0.000 1.274 148 T HN 2.126 nan 8.240 nan 0.000 0.569 149 G N 0.426 109.268 108.800 0.069 0.000 2.234 149 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 149 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 149 G C 0.361 175.296 174.900 0.059 0.000 0.987 149 G CA 0.315 45.456 45.100 0.069 0.000 0.625 149 G HN 1.250 nan 8.290 nan 0.000 0.532 150 T N 1.536 116.118 114.554 0.046 0.000 3.859 150 T HA 0.451 4.801 4.350 0.000 0.000 0.251 150 T C 0.753 175.487 174.700 0.057 0.000 1.079 150 T CA 0.831 62.954 62.100 0.039 0.000 1.151 150 T CB -0.330 68.550 68.868 0.020 0.000 1.173 150 T HN 0.679 nan 8.240 nan 0.000 0.885 151 E N 0.618 120.855 120.200 0.062 0.000 3.181 151 E HA -0.191 4.159 4.350 0.000 0.000 0.293 151 E C 0.962 177.621 176.600 0.099 0.000 0.936 151 E CA 0.349 56.791 56.400 0.071 0.000 0.975 151 E CB -1.742 27.996 29.700 0.065 0.000 1.496 151 E HN 1.048 nan 8.360 nan 0.000 0.429 152 G N -0.029 108.842 108.800 0.117 0.000 2.182 152 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 152 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 152 G C -0.325 174.737 174.900 0.271 0.000 1.042 152 G CA 0.253 45.455 45.100 0.170 0.000 0.775 152 G HN 0.223 nan 8.290 nan 0.000 0.501 153 N N -1.054 117.773 118.700 0.212 0.000 2.321 153 N HA 0.658 5.398 4.740 0.000 0.000 0.290 153 N C -0.890 174.588 175.510 -0.055 0.000 1.212 153 N CA -0.800 52.351 53.050 0.168 0.000 0.767 153 N CB 1.775 40.322 38.487 0.100 0.000 1.494 153 N HN 0.311 nan 8.380 nan 0.000 0.479 154 L N 1.681 122.680 121.223 -0.373 0.000 2.262 154 L HA 0.455 4.795 4.340 0.000 0.000 0.288 154 L C -0.448 176.265 176.870 -0.262 0.000 1.035 154 L CA -0.310 54.217 54.840 -0.521 0.000 0.820 154 L CB 0.181 41.579 42.059 -1.102 0.000 1.204 154 L HN 0.269 nan 8.230 nan 0.000 0.424 155 R N 6.297 126.702 120.500 -0.158 0.000 2.391 155 R HA 0.228 4.568 4.340 0.000 0.000 0.310 155 R C 0.933 177.176 176.300 -0.094 0.000 1.174 155 R CA -0.218 55.829 56.100 -0.089 0.000 1.118 155 R CB 0.498 30.770 30.300 -0.046 0.000 1.134 155 R HN 0.854 nan 8.270 nan 0.000 0.524 156 L N 0.701 121.863 121.223 -0.101 0.000 2.083 156 L HA -0.134 4.206 4.340 0.000 0.000 0.209 156 L C 1.114 177.941 176.870 -0.073 0.000 1.083 156 L CA 1.493 56.270 54.840 -0.105 0.000 0.752 156 L CB -0.173 41.817 42.059 -0.114 0.000 0.899 156 L HN 0.505 nan 8.230 nan 0.000 0.433 157 T N -3.234 111.292 114.554 -0.048 0.000 2.930 157 T HA 0.379 4.729 4.350 0.000 0.000 0.290 157 T C -0.185 174.499 174.700 -0.026 0.000 1.052 157 T CA -0.925 61.153 62.100 -0.036 0.000 1.017 157 T CB 2.204 71.058 68.868 -0.024 0.000 1.137 157 T HN 0.010 nan 8.240 nan 0.000 0.511 158 R N 0.348 120.833 120.500 -0.024 0.000 2.537 158 R HA 0.500 4.840 4.340 0.000 0.000 0.280 158 R C -0.906 175.388 176.300 -0.009 0.000 1.058 158 R CA -0.358 55.730 56.100 -0.019 0.000 1.057 158 R CB 0.112 30.400 30.300 -0.021 0.000 0.973 158 R HN 0.557 nan 8.270 nan 0.000 0.438 159 V N 4.942 124.852 119.914 -0.005 0.000 2.638 159 V HA 0.384 4.504 4.120 0.000 0.000 0.306 159 V C -0.363 175.732 176.094 0.002 0.000 1.052 159 V CA -0.375 61.926 62.300 0.002 0.000 0.885 159 V CB 2.147 33.975 31.823 0.009 0.000 0.999 159 V HN 1.121 nan 8.190 nan 0.000 0.424 160 S N 4.271 119.973 115.700 0.003 0.000 2.626 160 S HA 0.159 4.629 4.470 0.000 0.000 0.257 160 S C 1.605 176.209 174.600 0.005 0.000 1.288 160 S CA 0.175 58.376 58.200 0.002 0.000 0.980 160 S CB 0.957 64.159 63.200 0.002 0.000 0.975 160 S HN 1.464 nan 8.310 nan 0.000 0.577 161 S N 1.455 117.157 115.700 0.005 0.000 2.370 161 S HA -0.248 4.222 4.470 0.000 0.000 0.226 161 S C 1.560 176.165 174.600 0.010 0.000 1.033 161 S CA 1.340 59.544 58.200 0.006 0.000 1.011 161 S CB -1.152 62.051 63.200 0.005 0.000 0.852 161 S HN 0.909 nan 8.310 nan 0.000 0.457 162 N N 1.436 120.142 118.700 0.010 0.000 2.412 162 N HA 0.143 4.883 4.740 0.000 0.000 0.184 162 N C 1.085 176.604 175.510 0.016 0.000 1.101 162 N CA 0.790 53.847 53.050 0.012 0.000 0.881 162 N CB -0.022 38.472 38.487 0.011 0.000 0.969 162 N HN 0.726 nan 8.380 nan 0.000 0.459 163 G N -0.181 108.628 108.800 0.016 0.000 2.237 163 G HA2 -0.163 3.797 3.960 0.000 0.000 0.153 163 G HA3 -0.163 3.797 3.960 0.000 0.000 0.153 163 G C -0.752 174.162 174.900 0.023 0.000 1.039 163 G CA -0.242 44.870 45.100 0.021 0.000 0.719 163 G HN 0.335 nan 8.290 nan 0.000 0.491 164 S N 1.787 117.499 115.700 0.019 0.000 2.482 164 S HA 0.745 5.215 4.470 0.000 0.000 0.303 164 S C -2.246 172.365 174.600 0.019 0.000 1.091 164 S CA -1.122 57.091 58.200 0.021 0.000 1.057 164 S CB 2.783 65.993 63.200 0.017 0.000 1.031 164 S HN 0.306 nan 8.310 nan 0.000 0.485 165 P HA 0.121 nan 4.420 nan 0.000 0.271 165 P C -0.985 176.322 177.300 0.011 0.000 1.216 165 P CA -0.396 62.717 63.100 0.021 0.000 0.776 165 P CB 0.530 32.251 31.700 0.035 0.000 0.881 166 Q N 1.198 120.999 119.800 0.001 0.000 2.215 166 Q HA 0.515 4.855 4.340 0.000 0.000 0.256 166 Q C 0.774 176.763 176.000 -0.018 0.000 0.972 166 Q CA -0.588 55.209 55.803 -0.010 0.000 0.889 166 Q CB 1.554 30.283 28.738 -0.015 0.000 1.281 166 Q HN 0.524 nan 8.270 nan 0.000 0.456 167 G N -0.045 108.737 108.800 -0.031 0.000 2.588 167 G HA2 0.264 4.224 3.960 0.000 0.000 0.281 167 G HA3 0.264 4.224 3.960 0.000 0.000 0.281 167 G C -0.380 174.493 174.900 -0.045 0.000 1.236 167 G CA -0.405 44.668 45.100 -0.045 0.000 0.969 167 G HN 0.709 nan 8.290 nan 0.000 0.504 168 S N -1.467 114.201 115.700 -0.054 0.000 3.268 168 S HA -0.165 4.305 4.470 0.000 0.000 0.347 168 S C 0.389 174.964 174.600 -0.043 0.000 0.925 168 S CA 0.781 58.950 58.200 -0.050 0.000 1.286 168 S CB -1.534 61.634 63.200 -0.053 0.000 0.890 168 S HN 1.080 nan 8.310 nan 0.000 0.495 169 S N -0.121 115.555 115.700 -0.039 0.000 2.537 169 S HA 0.776 5.246 4.470 0.000 0.000 0.301 169 S C -0.527 174.046 174.600 -0.045 0.000 1.092 169 S CA -0.306 57.870 58.200 -0.039 0.000 1.048 169 S CB 1.996 65.177 63.200 -0.032 0.000 1.053 169 S HN 1.199 nan 8.310 nan 0.000 0.501 170 V N 3.679 123.561 119.914 -0.053 0.000 2.655 170 V HA 0.822 4.942 4.120 0.000 0.000 0.301 170 V C -0.138 175.911 176.094 -0.075 0.000 1.082 170 V CA 0.247 62.506 62.300 -0.068 0.000 0.899 170 V CB 1.192 32.969 31.823 -0.077 0.000 1.014 170 V HN 1.071 nan 8.190 nan 0.000 0.429 171 G N 5.944 114.694 108.800 -0.083 0.000 2.533 171 G HA2 0.853 4.813 3.960 0.000 0.000 0.304 171 G HA3 0.853 4.813 3.960 0.000 0.000 0.304 171 G C -1.338 173.501 174.900 -0.102 0.000 1.263 171 G CA -0.926 44.123 45.100 -0.086 0.000 0.964 171 G HN 0.783 nan 8.290 nan 0.000 0.479 172 R N -0.633 119.815 120.500 -0.088 0.000 2.740 172 R HA 0.739 5.079 4.340 0.000 0.000 0.273 172 R C -1.274 175.004 176.300 -0.038 0.000 0.998 172 R CA -0.919 55.144 56.100 -0.061 0.000 0.900 172 R CB 2.607 32.873 30.300 -0.056 0.000 1.223 172 R HN 0.761 nan 8.270 nan 0.000 0.466 173 A N 2.353 125.157 122.820 -0.027 0.000 2.381 173 A HA 0.693 5.013 4.320 0.000 0.000 0.299 173 A C -1.462 176.164 177.584 0.070 0.000 1.049 173 A CA -0.603 51.429 52.037 -0.008 0.000 0.715 173 A CB 1.037 19.991 19.000 -0.077 0.000 1.222 173 A HN 0.393 nan 8.150 nan 0.000 0.428 174 L N 1.856 123.155 121.223 0.125 0.000 2.362 174 L HA 0.568 4.908 4.340 0.000 0.000 0.271 174 L C -0.233 176.779 176.870 0.237 0.000 1.002 174 L CA -0.360 54.576 54.840 0.161 0.000 0.818 174 L CB 1.474 43.561 42.059 0.046 0.000 1.298 174 L HN 0.703 nan 8.230 nan 0.000 0.420 175 F N 0.989 121.000 119.950 0.102 0.000 2.518 175 F HA 0.012 4.539 4.527 0.000 0.000 0.359 175 F C 1.135 176.926 175.800 -0.015 0.000 1.118 175 F CA 0.223 58.166 58.000 -0.095 0.000 1.287 175 F CB 0.469 39.210 39.000 -0.432 0.000 1.132 175 F HN 0.513 nan 8.300 nan 0.000 0.587 176 Y N 4.264 124.112 120.300 -0.753 0.000 2.165 176 Y HA 0.012 4.562 4.550 0.000 0.000 0.286 176 Y C 1.265 176.931 175.900 -0.391 0.000 1.155 176 Y CA 1.393 59.176 58.100 -0.529 0.000 1.164 176 Y CB -0.525 37.593 38.460 -0.569 0.000 0.978 176 Y HN 0.580 nan 8.280 nan 0.000 0.513 177 A N 1.109 123.740 122.820 -0.315 0.000 2.363 177 A HA 0.362 4.682 4.320 0.000 0.000 0.270 177 A C -2.355 175.347 177.584 0.195 0.000 1.121 177 A CA -1.447 50.629 52.037 0.066 0.000 0.800 177 A CB -0.397 18.757 19.000 0.256 0.000 1.052 177 A HN 0.162 nan 8.150 nan 0.000 0.493 178 P HA 0.224 nan 4.420 nan 0.000 0.269 178 P C -0.790 176.761 177.300 0.419 0.000 1.211 178 P CA 0.022 63.270 63.100 0.248 0.000 0.781 178 P CB 0.511 32.308 31.700 0.161 0.000 0.877 179 V N 1.936 122.097 119.914 0.410 0.000 2.588 179 V HA 0.183 4.303 4.120 0.000 0.000 0.304 179 V C -0.076 176.141 176.094 0.205 0.000 1.042 179 V CA -0.434 62.068 62.300 0.337 0.000 0.877 179 V CB 1.397 33.375 31.823 0.258 0.000 0.996 179 V HN 0.581 nan 8.190 nan 0.000 0.425 180 H N 4.587 123.508 119.070 -0.247 0.000 2.914 180 H HA 0.212 4.768 4.556 0.000 0.000 0.264 180 H C 0.942 176.071 175.328 -0.330 0.000 1.433 180 H CA -0.646 54.925 56.048 -0.794 0.000 1.342 180 H CB 0.760 29.797 29.762 -1.209 0.000 1.582 180 H HN 0.750 nan 8.280 nan 0.000 0.525 181 I N 2.283 122.800 120.570 -0.089 0.000 2.617 181 I HA 0.059 4.229 4.170 0.000 0.000 0.256 181 I C 0.350 176.524 176.117 0.096 0.000 1.167 181 I CA 0.238 61.583 61.300 0.075 0.000 1.469 181 I CB -0.175 37.940 38.000 0.191 0.000 1.098 181 I HN 0.351 nan 8.210 nan 0.000 0.436 182 W N 0.893 122.079 121.300 -0.189 0.000 3.107 182 W HA 0.778 5.438 4.660 0.000 0.000 0.331 182 W C -1.428 174.879 176.519 -0.354 0.000 1.204 182 W CA -1.198 56.045 57.345 -0.171 0.000 1.184 182 W CB 1.171 30.618 29.460 -0.021 0.000 1.421 182 W HN -0.040 nan 8.180 nan 0.000 0.544 183 E N 1.935 122.015 120.200 -0.200 0.000 2.363 183 E HA 0.212 4.562 4.350 0.000 0.000 0.281 183 E C -0.197 176.484 176.600 0.136 0.000 0.953 183 E CA -0.237 55.979 56.400 -0.306 0.000 0.778 183 E CB 2.274 31.700 29.700 -0.458 0.000 1.220 183 E HN 0.532 nan 8.360 nan 0.000 0.431 184 S N 1.019 116.828 115.700 0.181 0.000 2.469 184 S HA -0.077 4.393 4.470 0.000 0.000 0.238 184 S C 1.354 176.031 174.600 0.128 0.000 0.998 184 S CA 1.169 59.511 58.200 0.236 0.000 0.957 184 S CB 0.112 63.442 63.200 0.217 0.000 0.764 184 S HN 0.415 nan 8.310 nan 0.000 0.514 185 S N 1.259 117.006 115.700 0.079 0.000 2.503 185 S HA 0.366 4.836 4.470 0.000 0.000 0.217 185 S C 0.933 175.557 174.600 0.039 0.000 0.999 185 S CA 0.055 58.286 58.200 0.052 0.000 0.914 185 S CB -0.047 63.176 63.200 0.037 0.000 0.782 185 S HN 0.582 nan 8.310 nan 0.000 0.520 186 A N 2.031 124.875 122.820 0.040 0.000 2.545 186 A HA 0.260 4.580 4.320 0.000 0.000 0.253 186 A C 1.357 178.960 177.584 0.032 0.000 1.074 186 A CA -0.060 51.993 52.037 0.027 0.000 0.760 186 A CB 0.016 19.031 19.000 0.025 0.000 1.005 186 A HN 0.413 nan 8.150 nan 0.000 0.506 187 V N 2.674 122.597 119.914 0.015 0.000 3.129 187 V HA 0.268 4.388 4.120 0.000 0.000 0.259 187 V C 0.599 176.689 176.094 -0.006 0.000 1.116 187 V CA 1.624 63.928 62.300 0.006 0.000 1.127 187 V CB -0.205 31.619 31.823 0.000 0.000 0.742 187 V HN 1.279 nan 8.190 nan 0.000 0.474 188 V N 0.728 120.639 119.914 -0.005 0.000 2.624 188 V HA 0.849 4.969 4.120 0.000 0.000 0.294 188 V C -0.313 175.778 176.094 -0.005 0.000 1.077 188 V CA 0.001 62.288 62.300 -0.021 0.000 0.905 188 V CB 0.984 32.780 31.823 -0.044 0.000 1.025 188 V HN 0.731 nan 8.190 nan 0.000 0.440 189 A N 5.221 128.054 122.820 0.022 0.000 2.306 189 A HA 1.043 5.363 4.320 0.000 0.000 0.330 189 A C 0.075 177.691 177.584 0.054 0.000 1.146 189 A CA 0.148 52.225 52.037 0.066 0.000 0.827 189 A CB 1.604 20.696 19.000 0.153 0.000 1.178 189 A HN 2.152 nan 8.150 nan 0.000 0.490 190 S N -0.163 115.589 115.700 0.087 0.000 2.565 190 S HA 0.762 5.232 4.470 0.000 0.000 0.274 190 S C -0.881 173.792 174.600 0.122 0.000 1.144 190 S CA -0.619 57.594 58.200 0.023 0.000 0.849 190 S CB 0.678 63.817 63.200 -0.102 0.000 1.103 190 S HN 1.910 nan 8.310 nan 0.000 0.455 191 F N -0.701 119.257 119.950 0.014 0.000 2.645 191 F HA 0.976 5.503 4.527 0.000 0.000 0.310 191 F C -1.278 174.450 175.800 -0.120 0.000 1.102 191 F CA -0.871 57.040 58.000 -0.148 0.000 0.952 191 F CB 1.290 40.242 39.000 -0.080 0.000 1.326 191 F HN 0.912 nan 8.300 nan 0.000 0.456 192 E N 1.238 121.464 120.200 0.043 0.000 2.381 192 E HA 0.780 5.130 4.350 0.000 0.000 0.286 192 E C -1.999 174.616 176.600 0.025 0.000 0.960 192 E CA -1.095 55.345 56.400 0.066 0.000 0.793 192 E CB 1.639 31.311 29.700 -0.046 0.000 1.225 192 E HN 1.187 nan 8.360 nan 0.000 0.420 193 A N 1.769 124.658 122.820 0.116 0.000 2.498 193 A HA 0.920 5.240 4.320 0.000 0.000 0.298 193 A C -0.841 176.835 177.584 0.154 0.000 1.075 193 A CA -0.687 51.438 52.037 0.147 0.000 0.714 193 A CB 2.147 21.194 19.000 0.078 0.000 1.299 193 A HN 0.562 nan 8.150 nan 0.000 0.407 194 T N 1.193 115.910 114.554 0.271 0.000 2.933 194 T HA 0.725 5.075 4.350 0.000 0.000 0.305 194 T C -1.195 173.790 174.700 0.475 0.000 1.092 194 T CA -0.210 61.996 62.100 0.175 0.000 1.008 194 T CB 1.032 69.948 68.868 0.080 0.000 1.102 194 T HN 1.097 nan 8.240 nan 0.000 0.469 195 F N -0.919 119.128 119.950 0.161 0.000 2.619 195 F HA 0.738 5.265 4.527 0.000 0.000 0.308 195 F C -0.331 175.587 175.800 0.196 0.000 1.097 195 F CA -1.217 56.934 58.000 0.251 0.000 0.953 195 F CB 0.782 39.897 39.000 0.193 0.000 1.287 195 F HN 0.494 nan 8.300 nan 0.000 0.446 196 T N 1.270 116.014 114.554 0.318 0.000 2.767 196 T HA 0.731 5.081 4.350 0.000 0.000 0.284 196 T C -0.860 174.009 174.700 0.282 0.000 0.973 196 T CA -0.473 61.710 62.100 0.137 0.000 0.996 196 T CB 0.930 69.831 68.868 0.055 0.000 0.927 196 T HN 0.685 nan 8.240 nan 0.000 0.456 197 F N 1.272 121.311 119.950 0.148 0.000 2.561 197 F HA 0.800 5.327 4.527 0.000 0.000 0.321 197 F C -1.141 174.761 175.800 0.170 0.000 1.065 197 F CA -2.098 56.021 58.000 0.198 0.000 0.934 197 F CB 1.459 40.613 39.000 0.257 0.000 1.215 197 F HN 0.582 nan 8.300 nan 0.000 0.471 198 L N 4.538 125.909 121.223 0.247 0.000 2.377 198 L HA 0.583 4.923 4.340 0.000 0.000 0.270 198 L C -1.459 175.574 176.870 0.272 0.000 0.991 198 L CA -0.561 54.388 54.840 0.182 0.000 0.851 198 L CB 1.062 43.187 42.059 0.110 0.000 1.218 198 L HN 0.750 nan 8.230 nan 0.000 0.420 199 I N 5.102 125.885 120.570 0.354 0.000 2.353 199 I HA 0.370 4.540 4.170 0.000 0.000 0.293 199 I C -0.227 175.997 176.117 0.180 0.000 0.992 199 I CA -0.274 61.198 61.300 0.288 0.000 1.268 199 I CB 1.455 39.676 38.000 0.369 0.000 1.387 199 I HN 0.492 nan 8.210 nan 0.000 0.478 200 K N 3.867 124.345 120.400 0.129 0.000 2.468 200 K HA 0.588 4.908 4.320 0.000 0.000 0.252 200 K C -1.357 175.291 176.600 0.079 0.000 0.932 200 K CA -0.505 55.834 56.287 0.087 0.000 0.794 200 K CB 2.131 34.674 32.500 0.071 0.000 1.241 200 K HN 0.518 nan 8.250 nan 0.000 0.428 201 S N 3.321 119.061 115.700 0.066 0.000 2.619 201 S HA 0.435 4.905 4.470 0.000 0.000 0.280 201 S C -2.102 172.533 174.600 0.059 0.000 1.150 201 S CA -1.438 56.805 58.200 0.071 0.000 0.978 201 S CB 1.288 64.541 63.200 0.089 0.000 1.041 201 S HN 0.517 nan 8.310 nan 0.000 0.485 202 P HA 0.066 nan 4.420 nan 0.000 0.220 202 P C 0.210 177.547 177.300 0.063 0.000 1.154 202 P CA 0.798 63.928 63.100 0.050 0.000 0.830 202 P CB -0.326 31.401 31.700 0.044 0.000 0.803 203 D N -0.449 120.006 120.400 0.093 0.000 2.504 203 D HA 0.032 4.672 4.640 0.000 0.000 0.243 203 D C -0.082 176.306 176.300 0.147 0.000 1.203 203 D CA -0.304 53.774 54.000 0.129 0.000 0.847 203 D CB -1.061 39.845 40.800 0.177 0.000 0.973 203 D HN -0.207 nan 8.370 nan 0.000 0.490 204 S N 1.262 117.013 115.700 0.086 0.000 3.373 204 S HA -0.255 4.215 4.470 0.000 0.000 0.158 204 S C -0.255 174.380 174.600 0.059 0.000 0.370 204 S CA 0.597 58.825 58.200 0.047 0.000 1.391 204 S CB -1.094 62.103 63.200 -0.006 0.000 0.753 204 S HN 0.593 nan 8.310 nan 0.000 0.251 205 H N -0.114 118.968 119.070 0.020 0.000 2.922 205 H HA 0.257 4.813 4.556 0.000 0.000 0.219 205 H C -2.924 172.406 175.328 0.002 0.000 1.356 205 H CA -1.791 54.222 56.048 -0.058 0.000 1.424 205 H CB 0.465 30.082 29.762 -0.241 0.000 2.045 205 H HN 0.177 nan 8.280 nan 0.000 0.595 206 P HA 0.470 nan 4.420 nan 0.000 0.271 206 P C -0.687 176.734 177.300 0.203 0.000 1.233 206 P CA -0.125 63.082 63.100 0.179 0.000 0.789 206 P CB 1.326 33.112 31.700 0.143 0.000 0.951 207 A N 0.527 123.429 122.820 0.138 0.000 2.599 207 A HA 0.361 4.681 4.320 0.000 0.000 0.294 207 A C -0.204 177.420 177.584 0.067 0.000 1.055 207 A CA -0.447 51.643 52.037 0.089 0.000 0.683 207 A CB 0.565 19.492 19.000 -0.121 0.000 1.278 207 A HN 0.465 nan 8.150 nan 0.000 0.412 208 D N 0.050 120.485 120.400 0.058 0.000 2.423 208 D HA 0.406 5.047 4.640 0.000 0.000 0.208 208 D C 0.909 177.269 176.300 0.101 0.000 1.068 208 D CA 1.600 55.646 54.000 0.076 0.000 0.860 208 D CB 1.212 42.033 40.800 0.035 0.000 0.992 208 D HN 1.427 nan 8.370 nan 0.000 0.504 209 G N 0.665 109.521 108.800 0.093 0.000 2.331 209 G HA2 -0.001 3.959 3.960 0.000 0.000 0.479 209 G HA3 -0.001 3.959 3.960 0.000 0.000 0.479 209 G C -1.320 173.598 174.900 0.030 0.000 1.262 209 G CA -0.804 44.352 45.100 0.094 0.000 1.029 209 G HN 0.069 nan 8.290 nan 0.000 0.487 210 I N 0.166 120.726 120.570 -0.016 0.000 2.934 210 I HA 0.781 4.951 4.170 0.000 0.000 0.306 210 I C 0.256 176.339 176.117 -0.056 0.000 1.110 210 I CA -0.865 60.399 61.300 -0.060 0.000 1.019 210 I CB 2.258 40.207 38.000 -0.085 0.000 1.227 210 I HN 1.365 nan 8.210 nan 0.000 0.434 211 A N 2.807 125.590 122.820 -0.061 0.000 2.486 211 A HA 0.713 5.033 4.320 0.000 0.000 0.300 211 A C -1.710 175.888 177.584 0.023 0.000 1.048 211 A CA -0.379 51.668 52.037 0.018 0.000 0.696 211 A CB 1.497 20.514 19.000 0.029 0.000 1.278 211 A HN 0.571 nan 8.150 nan 0.000 0.405 212 F N 3.182 123.108 119.950 -0.039 0.000 2.415 212 F HA 0.738 5.265 4.527 0.000 0.000 0.348 212 F C -0.901 174.962 175.800 0.105 0.000 1.119 212 F CA -1.135 56.826 58.000 -0.066 0.000 1.069 212 F CB 0.773 39.789 39.000 0.027 0.000 1.124 212 F HN 0.555 nan 8.300 nan 0.000 0.472 213 F N 5.736 125.230 119.950 -0.760 0.000 2.565 213 F HA 0.787 5.314 4.527 0.000 0.000 0.313 213 F C -1.876 173.528 175.800 -0.660 0.000 1.091 213 F CA -1.735 55.944 58.000 -0.535 0.000 0.915 213 F CB 0.865 39.661 39.000 -0.340 0.000 1.208 213 F HN 0.236 nan 8.300 nan 0.000 0.453 214 I N 3.355 123.664 120.570 -0.434 0.000 2.354 214 I HA 0.585 4.755 4.170 0.000 0.000 0.292 214 I C -0.114 175.971 176.117 -0.052 0.000 0.989 214 I CA -0.186 60.898 61.300 -0.360 0.000 1.188 214 I CB 1.807 39.669 38.000 -0.231 0.000 1.342 214 I HN 0.868 nan 8.210 nan 0.000 0.457 215 S N 4.575 120.261 115.700 -0.024 0.000 2.704 215 S HA 0.553 5.023 4.470 0.000 0.000 0.296 215 S C -0.701 173.941 174.600 0.070 0.000 1.138 215 S CA -1.148 57.114 58.200 0.103 0.000 0.875 215 S CB 1.366 64.711 63.200 0.242 0.000 1.151 215 S HN 0.632 nan 8.310 nan 0.000 0.500 216 N N 0.804 119.552 118.700 0.080 0.000 2.374 216 N HA 0.012 4.753 4.740 0.000 0.000 0.241 216 N C 1.632 177.175 175.510 0.055 0.000 1.262 216 N CA 0.042 53.139 53.050 0.077 0.000 0.880 216 N CB 0.224 38.751 38.487 0.067 0.000 1.105 216 N HN 0.887 nan 8.380 nan 0.000 0.438 217 I N -2.269 118.331 120.570 0.050 0.000 2.423 217 I HA -0.196 3.974 4.170 0.000 0.000 0.254 217 I C 0.515 176.623 176.117 -0.014 0.000 1.151 217 I CA 1.393 62.705 61.300 0.020 0.000 1.421 217 I CB -0.469 37.535 38.000 0.007 0.000 1.079 217 I HN 0.437 nan 8.210 nan 0.000 0.431 218 D N 1.352 121.745 120.400 -0.012 0.000 2.738 218 D HA 0.128 4.768 4.640 0.000 0.000 0.246 218 D C 0.324 176.611 176.300 -0.022 0.000 1.270 218 D CA -0.240 53.742 54.000 -0.031 0.000 0.833 218 D CB 0.205 40.984 40.800 -0.035 0.000 1.040 218 D HN 0.187 nan 8.370 nan 0.000 0.487 219 S N 0.245 115.943 115.700 -0.003 0.000 2.592 219 S HA 0.502 4.973 4.470 0.000 0.000 0.271 219 S C -0.086 174.495 174.600 -0.033 0.000 1.326 219 S CA -0.271 57.925 58.200 -0.008 0.000 1.024 219 S CB 0.524 63.750 63.200 0.043 0.000 0.921 219 S HN 0.485 nan 8.310 nan 0.000 0.527 220 S N 2.785 118.445 115.700 -0.067 0.000 2.565 220 S HA 0.483 4.953 4.470 0.000 0.000 0.269 220 S C -0.726 173.804 174.600 -0.118 0.000 1.153 220 S CA -1.011 57.140 58.200 -0.082 0.000 0.835 220 S CB 0.279 63.441 63.200 -0.064 0.000 1.122 220 S HN 0.678 nan 8.310 nan 0.000 0.462 221 I N 2.153 122.648 120.570 -0.125 0.000 2.845 221 I HA 0.115 4.285 4.170 0.000 0.000 0.290 221 I C -2.125 173.925 176.117 -0.113 0.000 1.202 221 I CA -0.912 60.301 61.300 -0.144 0.000 1.406 221 I CB -0.511 37.415 38.000 -0.122 0.000 1.383 221 I HN 0.430 nan 8.210 nan 0.000 0.549 222 P HA 0.078 nan 4.420 nan 0.000 0.271 222 P C -0.561 176.702 177.300 -0.063 0.000 1.218 222 P CA -0.239 62.812 63.100 -0.081 0.000 0.780 222 P CB 0.506 32.158 31.700 -0.080 0.000 0.901 223 S N 1.629 117.303 115.700 -0.045 0.000 2.515 223 S HA 0.363 4.833 4.470 0.000 0.000 0.285 223 S C 1.114 175.696 174.600 -0.031 0.000 1.265 223 S CA 0.726 58.904 58.200 -0.037 0.000 1.079 223 S CB -0.603 62.579 63.200 -0.029 0.000 0.877 223 S HN 0.920 nan 8.310 nan 0.000 0.493 224 G N 2.762 111.541 108.800 -0.034 0.000 2.324 224 G HA2 -0.235 3.725 3.960 0.000 0.000 0.292 224 G HA3 -0.235 3.725 3.960 0.000 0.000 0.292 224 G C 0.259 175.144 174.900 -0.024 0.000 1.079 224 G CA 0.107 45.190 45.100 -0.028 0.000 1.026 224 G HN 1.040 nan 8.290 nan 0.000 0.506 225 S N -1.173 114.506 115.700 -0.035 0.000 2.651 225 S HA 0.492 4.962 4.470 0.000 0.000 0.246 225 S C 0.925 175.503 174.600 -0.037 0.000 1.039 225 S CA 0.543 58.725 58.200 -0.030 0.000 1.013 225 S CB 0.452 63.621 63.200 -0.052 0.000 0.861 225 S HN 1.479 nan 8.310 nan 0.000 0.485 226 T N -1.288 113.243 114.554 -0.037 0.000 2.754 226 T HA 0.645 4.995 4.350 0.000 0.000 0.286 226 T C 1.328 176.012 174.700 -0.027 0.000 0.997 226 T CA 0.195 62.272 62.100 -0.039 0.000 0.982 226 T CB 0.242 69.084 68.868 -0.043 0.000 1.027 226 T HN 1.191 nan 8.240 nan 0.000 0.529 227 G N 2.286 111.068 108.800 -0.030 0.000 2.622 227 G HA2 -0.402 3.558 3.960 0.000 0.000 0.307 227 G HA3 -0.402 3.558 3.960 0.000 0.000 0.307 227 G C 0.756 175.659 174.900 0.005 0.000 1.226 227 G CA 0.921 46.005 45.100 -0.026 0.000 0.997 227 G HN 1.254 nan 8.290 nan 0.000 0.551 228 R N 0.721 121.234 120.500 0.021 0.000 2.328 228 R HA 0.312 4.652 4.340 0.000 0.000 0.207 228 R C 2.109 178.452 176.300 0.072 0.000 1.056 228 R CA 1.765 57.901 56.100 0.060 0.000 1.016 228 R CB -0.451 29.893 30.300 0.073 0.000 0.872 228 R HN 0.470 nan 8.270 nan 0.000 0.471 229 L N 0.223 121.484 121.223 0.064 0.000 2.667 229 L HA 0.238 4.578 4.340 0.000 0.000 0.232 229 L C -0.188 176.743 176.870 0.101 0.000 1.138 229 L CA -0.356 54.554 54.840 0.117 0.000 0.921 229 L CB 0.054 42.173 42.059 0.099 0.000 1.180 229 L HN 0.061 nan 8.230 nan 0.000 0.487 230 L N 0.790 122.035 121.223 0.038 0.000 4.367 230 L HA -0.266 4.074 4.340 0.000 0.000 0.424 230 L C 1.338 178.141 176.870 -0.112 0.000 1.152 230 L CA 1.165 55.996 54.840 -0.014 0.000 0.974 230 L CB -2.412 39.666 42.059 0.031 0.000 2.012 230 L HN 0.556 nan 8.230 nan 0.000 0.922 231 G N -2.463 106.266 108.800 -0.119 0.000 2.179 231 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 231 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 231 G C 0.704 175.397 174.900 -0.346 0.000 1.010 231 G CA 0.565 45.546 45.100 -0.197 0.000 0.736 231 G HN 0.381 nan 8.290 nan 0.000 0.513 232 L N -1.815 119.177 121.223 -0.385 0.000 2.588 232 L HA 0.585 4.925 4.340 0.000 0.000 0.194 232 L C 0.740 177.154 176.870 -0.761 0.000 1.070 232 L CA 1.008 55.389 54.840 -0.766 0.000 0.852 232 L CB 0.003 41.430 42.059 -1.054 0.000 1.199 232 L HN 0.179 nan 8.230 nan 0.000 0.486 233 F N 0.193 120.072 119.950 -0.117 0.000 2.508 233 F HA 0.452 4.979 4.527 0.000 0.000 0.325 233 F C -1.465 174.297 175.800 -0.064 0.000 1.090 233 F CA -1.871 56.082 58.000 -0.077 0.000 0.945 233 F CB 0.632 39.600 39.000 -0.053 0.000 1.156 233 F HN -0.156 nan 8.300 nan 0.000 0.463 234 P HA 0.020 nan 4.420 nan 0.000 0.235 234 P C -0.749 176.580 177.300 0.048 0.000 1.177 234 P CA 0.916 64.043 63.100 0.046 0.000 0.785 234 P CB 0.238 31.954 31.700 0.025 0.000 0.885 235 D N -1.482 118.960 120.400 0.070 0.000 2.752 235 D HA 0.483 5.123 4.640 0.000 0.000 0.313 235 D C -0.729 175.584 176.300 0.022 0.000 1.225 235 D CA -1.036 52.985 54.000 0.035 0.000 0.976 235 D CB 0.071 40.882 40.800 0.019 0.000 1.443 235 D HN -0.166 nan 8.370 nan 0.000 0.515 236 A N -0.194 122.619 122.820 -0.011 0.000 2.793 236 A HA 0.401 4.721 4.320 0.000 0.000 0.301 236 A C -0.447 177.095 177.584 -0.070 0.000 1.172 236 A CA -0.537 51.471 52.037 -0.049 0.000 0.973 236 A CB -1.277 17.705 19.000 -0.029 0.000 1.164 236 A HN 0.435 nan 8.150 nan 0.000 0.542 237 N N 0.000 118.662 118.700 -0.064 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 53.014 53.050 -0.059 0.000 0.885 237 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667