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 1x77_1_A DATA FIRST_RESID 7 DATA SEQUENCE IKVLGISGSL RSGSYNSAAL QEAIGLVPPG MSIELADISG IPLYNEDVYA DATA SEQUENCE LGFPPAVERF REQIRAADAL LFATPEYNYS MAGVLKNAID WASRPPEQPF DATA SEQUENCE SGKPAAILGA SAGRFGTARA QYHLRQTLVF LDVHPLNKPE VMISSAQNAF DATA SEQUENCE DAQGRLLDDK ARELIQQQLQ ALQL 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.114 176.117 -0.005 0.000 1.063 7 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 7 I CB 0.000 38.001 38.000 0.002 0.000 1.214 8 K N 5.645 126.039 120.400 -0.009 0.000 2.227 8 K HA 0.650 4.971 4.320 0.002 0.000 0.280 8 K C -0.547 176.042 176.600 -0.018 0.000 1.041 8 K CA -0.599 55.680 56.287 -0.014 0.000 0.905 8 K CB 2.370 34.859 32.500 -0.019 0.000 1.068 8 K HN 0.254 nan 8.250 nan 0.000 0.470 9 V N 3.947 123.850 119.914 -0.019 0.000 2.555 9 V HA 0.377 4.498 4.120 0.002 0.000 0.302 9 V C -0.014 176.056 176.094 -0.040 0.000 1.038 9 V CA -1.014 61.270 62.300 -0.026 0.000 0.887 9 V CB 2.200 34.013 31.823 -0.016 0.000 0.991 9 V HN 0.601 nan 8.190 nan 0.000 0.434 10 L N 3.608 124.792 121.223 -0.065 0.000 2.265 10 L HA 0.685 5.026 4.340 0.002 0.000 0.289 10 L C 0.591 177.388 176.870 -0.122 0.000 1.033 10 L CA -0.209 54.583 54.840 -0.079 0.000 0.814 10 L CB 1.226 43.227 42.059 -0.096 0.000 1.203 10 L HN 0.847 nan 8.230 nan 0.000 0.423 11 G N 6.075 114.826 108.800 -0.081 0.000 2.319 11 G HA2 0.573 4.534 3.960 0.002 0.000 0.308 11 G HA3 0.573 4.534 3.960 0.002 0.000 0.308 11 G C -0.661 174.188 174.900 -0.085 0.000 1.117 11 G CA -0.388 44.658 45.100 -0.090 0.000 0.903 11 G HN 0.547 nan 8.290 nan 0.000 0.436 12 I N 1.885 122.370 120.570 -0.142 0.000 2.410 12 I HA 0.259 4.430 4.170 0.002 0.000 0.286 12 I C 0.210 176.341 176.117 0.024 0.000 1.009 12 I CA -0.609 60.659 61.300 -0.053 0.000 1.111 12 I CB 2.050 40.014 38.000 -0.061 0.000 1.262 12 I HN 0.440 nan 8.210 nan 0.000 0.443 13 S N 3.620 119.331 115.700 0.019 0.000 2.508 13 S HA 0.467 4.938 4.470 0.002 0.000 0.284 13 S C 0.980 175.599 174.600 0.030 0.000 1.192 13 S CA -0.407 57.810 58.200 0.028 0.000 1.070 13 S CB 1.384 64.584 63.200 0.000 0.000 1.004 13 S HN 0.821 nan 8.310 nan 0.000 0.493 14 G N 2.275 111.094 108.800 0.032 0.000 3.181 14 G HA2 0.218 4.179 3.960 0.002 0.000 0.219 14 G HA3 0.218 4.179 3.960 0.002 0.000 0.219 14 G C 0.205 175.090 174.900 -0.025 0.000 1.182 14 G CA -0.125 44.975 45.100 0.001 0.000 0.791 14 G HN 0.663 nan 8.290 nan 0.000 0.537 15 S N -0.537 115.159 115.700 -0.007 0.000 2.500 15 S HA 0.522 4.993 4.470 0.002 0.000 0.301 15 S C 0.794 175.394 174.600 0.000 0.000 1.092 15 S CA -0.761 57.449 58.200 0.016 0.000 1.030 15 S CB 1.299 64.505 63.200 0.010 0.000 1.031 15 S HN 0.058 nan 8.310 nan 0.000 0.483 16 L N 3.794 125.025 121.223 0.013 0.000 2.585 16 L HA 0.295 4.636 4.340 0.002 0.000 0.226 16 L C 1.381 178.238 176.870 -0.022 0.000 1.113 16 L CA -0.177 54.658 54.840 -0.008 0.000 0.876 16 L CB -0.174 41.886 42.059 0.002 0.000 1.072 16 L HN 0.638 nan 8.230 nan 0.000 0.468 17 R N 0.375 120.858 120.500 -0.029 0.000 2.643 17 R HA 0.053 4.394 4.340 0.002 0.000 0.270 17 R C 1.275 177.532 176.300 -0.072 0.000 1.061 17 R CA 0.581 56.648 56.100 -0.054 0.000 1.107 17 R CB 0.616 30.871 30.300 -0.075 0.000 0.999 17 R HN 0.081 nan 8.270 nan 0.000 0.460 18 S N 2.145 117.806 115.700 -0.066 0.000 2.383 18 S HA -0.125 4.346 4.470 0.002 0.000 0.229 18 S C 1.687 176.236 174.600 -0.085 0.000 1.030 18 S CA 0.836 58.999 58.200 -0.062 0.000 1.002 18 S CB -0.354 62.819 63.200 -0.045 0.000 0.829 18 S HN 0.861 nan 8.310 nan 0.000 0.467 19 G N 0.803 109.524 108.800 -0.131 0.000 3.141 19 G HA2 0.224 4.185 3.960 0.002 0.000 0.218 19 G HA3 0.224 4.185 3.960 0.002 0.000 0.218 19 G C 0.211 174.914 174.900 -0.328 0.000 1.170 19 G CA 0.044 45.032 45.100 -0.185 0.000 0.769 19 G HN 0.553 nan 8.290 nan 0.000 0.546 20 S N 0.122 115.663 115.700 -0.266 0.000 3.116 20 S HA -0.128 4.343 4.470 0.002 0.000 0.367 20 S C 1.248 175.675 174.600 -0.289 0.000 1.202 20 S CA -0.231 57.805 58.200 -0.273 0.000 1.018 20 S CB 0.012 63.136 63.200 -0.128 0.000 0.726 20 S HN 0.354 nan 8.310 nan 0.000 0.506 21 Y N 4.094 124.207 120.300 -0.312 0.000 2.373 21 Y HA 0.019 4.569 4.550 0.001 0.000 0.293 21 Y C 2.366 178.013 175.900 -0.421 0.000 1.129 21 Y CA 0.533 58.232 58.100 -0.669 0.000 1.226 21 Y CB -0.468 37.609 38.460 -0.639 0.000 1.000 21 Y HN 0.652 nan 8.280 nan 0.000 0.549 22 N N -0.671 118.008 118.700 -0.035 0.000 2.300 22 N HA -0.105 4.636 4.740 0.002 0.000 0.179 22 N C 1.811 177.327 175.510 0.011 0.000 1.016 22 N CA 1.184 54.247 53.050 0.022 0.000 0.876 22 N CB -0.013 38.492 38.487 0.029 0.000 0.979 22 N HN 0.238 nan 8.380 nan 0.000 0.432 23 S N 1.186 116.870 115.700 -0.028 0.000 2.345 23 S HA -0.010 4.461 4.470 0.002 0.000 0.219 23 S C 2.191 176.795 174.600 0.007 0.000 1.031 23 S CA 0.954 59.145 58.200 -0.014 0.000 0.984 23 S CB -0.257 62.922 63.200 -0.035 0.000 0.874 23 S HN 0.428 nan 8.310 nan 0.000 0.451 24 A N 1.606 124.407 122.820 -0.031 0.000 1.986 24 A HA 0.006 4.327 4.320 0.002 0.000 0.220 24 A C 2.278 179.989 177.584 0.213 0.000 1.171 24 A CA 1.797 53.862 52.037 0.046 0.000 0.640 24 A CB -0.962 17.997 19.000 -0.068 0.000 0.811 24 A HN 0.515 nan 8.150 nan 0.000 0.451 25 A N -0.257 122.690 122.820 0.213 0.000 1.873 25 A HA 0.028 4.349 4.320 0.002 0.000 0.215 25 A C 2.125 179.812 177.584 0.172 0.000 1.186 25 A CA 1.352 53.583 52.037 0.322 0.000 0.616 25 A CB -0.554 18.636 19.000 0.318 0.000 0.823 25 A HN 0.470 nan 8.150 nan 0.000 0.442 26 L N -0.912 120.377 121.223 0.111 0.000 2.083 26 L HA -0.224 4.117 4.340 0.002 0.000 0.209 26 L C 2.818 179.726 176.870 0.063 0.000 1.083 26 L CA 1.620 56.502 54.840 0.070 0.000 0.752 26 L CB -0.478 41.606 42.059 0.041 0.000 0.899 26 L HN 0.459 nan 8.230 nan 0.000 0.433 27 Q N 0.325 120.168 119.800 0.073 0.000 2.084 27 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 27 Q C 2.103 178.144 176.000 0.069 0.000 0.978 27 Q CA 1.537 57.378 55.803 0.062 0.000 0.844 27 Q CB -0.024 28.754 28.738 0.067 0.000 0.898 27 Q HN 0.314 nan 8.270 nan 0.000 0.426 28 E N -0.024 120.235 120.200 0.099 0.000 2.085 28 E HA -0.180 4.171 4.350 0.002 0.000 0.194 28 E C 1.865 178.498 176.600 0.054 0.000 0.994 28 E CA 1.225 57.674 56.400 0.082 0.000 0.801 28 E CB -0.495 29.267 29.700 0.103 0.000 0.743 28 E HN 0.484 nan 8.360 nan 0.000 0.453 29 A N 1.269 124.124 122.820 0.057 0.000 1.986 29 A HA -0.184 4.137 4.320 0.002 0.000 0.220 29 A C 2.303 179.905 177.584 0.029 0.000 1.171 29 A CA 1.212 53.273 52.037 0.040 0.000 0.640 29 A CB -0.717 18.308 19.000 0.042 0.000 0.811 29 A HN 0.208 nan 8.150 nan 0.000 0.451 30 I N -0.499 120.089 120.570 0.030 0.000 2.286 30 I HA -0.189 3.981 4.170 0.002 0.000 0.248 30 I C 2.468 178.597 176.117 0.019 0.000 1.115 30 I CA 1.129 62.442 61.300 0.022 0.000 1.392 30 I CB -0.468 37.545 38.000 0.021 0.000 1.065 30 I HN 0.411 nan 8.210 nan 0.000 0.418 31 G N 0.327 109.141 108.800 0.023 0.000 2.744 31 G HA2 0.026 3.987 3.960 0.002 0.000 0.211 31 G HA3 0.026 3.987 3.960 0.002 0.000 0.211 31 G C 1.413 176.322 174.900 0.014 0.000 1.143 31 G CA 0.081 45.192 45.100 0.018 0.000 0.788 31 G HN 0.312 nan 8.290 nan 0.000 0.534 32 L N 1.087 122.319 121.223 0.015 0.000 2.766 32 L HA 0.200 4.541 4.340 0.002 0.000 0.242 32 L C 0.806 177.683 176.870 0.011 0.000 1.136 32 L CA -0.346 54.501 54.840 0.012 0.000 0.933 32 L CB 0.518 42.585 42.059 0.013 0.000 1.241 32 L HN 0.055 nan 8.230 nan 0.000 0.522 33 V N -0.675 119.246 119.914 0.011 0.000 2.673 33 V HA 0.187 4.308 4.120 0.002 0.000 0.303 33 V C -1.785 174.313 176.094 0.007 0.000 1.046 33 V CA -1.302 61.003 62.300 0.009 0.000 1.126 33 V CB -0.540 31.288 31.823 0.008 0.000 0.934 33 V HN 0.038 nan 8.190 nan 0.000 0.487 34 P HA 0.492 nan 4.420 nan 0.000 0.281 34 P C -2.870 174.432 177.300 0.004 0.000 1.281 34 P CA -2.146 60.957 63.100 0.005 0.000 0.811 34 P CB 0.253 31.957 31.700 0.006 0.000 1.154 35 P HA 0.158 nan 4.420 nan 0.000 0.268 35 P C 0.842 178.144 177.300 0.002 0.000 1.205 35 P CA 1.069 64.171 63.100 0.003 0.000 0.771 35 P CB -0.135 31.566 31.700 0.002 0.000 0.858 36 G N 1.064 109.865 108.800 0.002 0.000 2.157 36 G HA2 -0.229 3.732 3.960 0.002 0.000 0.239 36 G HA3 -0.229 3.732 3.960 0.002 0.000 0.239 36 G C -0.148 174.753 174.900 0.002 0.000 0.982 36 G CA 0.119 45.220 45.100 0.001 0.000 0.650 36 G HN 0.615 nan 8.290 nan 0.000 0.527 37 M N 1.200 120.801 119.600 0.002 0.000 2.378 37 M HA 0.612 5.093 4.480 0.002 0.000 0.289 37 M C -0.704 175.597 176.300 0.001 0.000 1.136 37 M CA -0.189 55.112 55.300 0.002 0.000 0.917 37 M CB 2.108 34.710 32.600 0.004 0.000 1.669 37 M HN 0.691 nan 8.290 nan 0.000 0.461 38 S N 4.526 120.225 115.700 -0.001 0.000 2.541 38 S HA 0.750 5.221 4.470 0.002 0.000 0.280 38 S C -0.997 173.601 174.600 -0.004 0.000 1.112 38 S CA -0.837 57.362 58.200 -0.001 0.000 0.925 38 S CB 1.662 64.860 63.200 -0.003 0.000 1.067 38 S HN 0.722 nan 8.310 nan 0.000 0.479 39 I N 1.826 122.394 120.570 -0.002 0.000 2.362 39 I HA 0.446 4.617 4.170 0.002 0.000 0.289 39 I C 0.032 176.145 176.117 -0.006 0.000 0.994 39 I CA -0.311 60.986 61.300 -0.005 0.000 1.158 39 I CB 1.612 39.612 38.000 -0.000 0.000 1.315 39 I HN 0.729 nan 8.210 nan 0.000 0.451 40 E N 6.937 127.130 120.200 -0.011 0.000 2.195 40 E HA 0.505 4.856 4.350 0.002 0.000 0.271 40 E C -1.377 175.217 176.600 -0.009 0.000 0.923 40 E CA -0.805 55.590 56.400 -0.008 0.000 0.790 40 E CB 1.892 31.586 29.700 -0.010 0.000 1.155 40 E HN 0.509 nan 8.360 nan 0.000 0.402 41 L N 3.347 124.567 121.223 -0.006 0.000 2.255 41 L HA 0.426 4.767 4.340 0.002 0.000 0.289 41 L C 0.447 177.315 176.870 -0.003 0.000 1.046 41 L CA -0.681 54.154 54.840 -0.007 0.000 0.816 41 L CB 1.189 43.243 42.059 -0.008 0.000 1.197 41 L HN 0.551 nan 8.230 nan 0.000 0.427 42 A N 2.428 125.257 122.820 0.014 0.000 2.448 42 A HA 0.170 4.491 4.320 0.002 0.000 0.239 42 A C -0.231 177.321 177.584 -0.053 0.000 1.080 42 A CA -0.005 52.054 52.037 0.037 0.000 0.779 42 A CB 0.240 19.348 19.000 0.181 0.000 1.026 42 A HN 0.708 nan 8.150 nan 0.000 0.499 43 D N 0.836 121.178 120.400 -0.097 0.000 2.471 43 D HA 0.399 5.040 4.640 0.002 0.000 0.245 43 D C 0.517 176.672 176.300 -0.242 0.000 1.116 43 D CA -0.380 53.541 54.000 -0.131 0.000 0.853 43 D CB 0.743 41.497 40.800 -0.077 0.000 1.123 43 D HN 0.405 nan 8.370 nan 0.000 0.540 44 I N 0.930 121.326 120.570 -0.290 0.000 4.018 44 I HA 0.103 4.273 4.170 0.002 0.000 0.337 44 I C 1.513 177.521 176.117 -0.181 0.000 1.327 44 I CA -0.217 60.868 61.300 -0.360 0.000 1.100 44 I CB 0.134 37.875 38.000 -0.431 0.000 1.025 44 I HN 0.171 nan 8.210 nan 0.000 0.396 45 S N 1.878 117.504 115.700 -0.122 0.000 2.402 45 S HA -0.140 4.331 4.470 0.002 0.000 0.233 45 S C 1.942 176.504 174.600 -0.063 0.000 1.030 45 S CA 1.398 59.555 58.200 -0.070 0.000 1.003 45 S CB -1.299 61.869 63.200 -0.054 0.000 0.813 45 S HN 0.598 nan 8.310 nan 0.000 0.477 46 G N 0.697 109.446 108.800 -0.084 0.000 2.813 46 G HA2 0.280 4.240 3.960 0.002 0.000 0.209 46 G HA3 0.280 4.240 3.960 0.002 0.000 0.209 46 G C 0.468 175.311 174.900 -0.095 0.000 1.150 46 G CA -0.335 44.720 45.100 -0.076 0.000 0.785 46 G HN 0.551 nan 8.290 nan 0.000 0.535 47 I N 3.083 123.586 120.570 -0.111 0.000 2.533 47 I HA 0.152 4.323 4.170 0.002 0.000 0.284 47 I C -1.381 174.710 176.117 -0.042 0.000 1.109 47 I CA -1.638 59.580 61.300 -0.137 0.000 1.412 47 I CB 1.222 39.161 38.000 -0.101 0.000 1.396 47 I HN 0.049 nan 8.210 nan 0.000 0.543 48 P HA 0.223 nan 4.420 nan 0.000 0.277 48 P C -0.599 176.919 177.300 0.363 0.000 1.271 48 P CA -0.594 62.572 63.100 0.109 0.000 0.795 48 P CB 0.791 32.534 31.700 0.071 0.000 1.101 49 L N -0.092 121.314 121.223 0.305 0.000 2.483 49 L HA 0.082 4.423 4.340 0.002 0.000 0.276 49 L C 0.953 178.098 176.870 0.458 0.000 1.213 49 L CA -0.289 54.744 54.840 0.321 0.000 0.843 49 L CB -0.515 41.654 42.059 0.184 0.000 1.107 49 L HN 0.349 nan 8.230 nan 0.000 0.487 50 Y N 3.460 123.882 120.300 0.204 0.000 2.425 50 Y HA 0.172 4.723 4.550 0.001 0.000 0.331 50 Y C 0.160 176.001 175.900 -0.099 0.000 1.157 50 Y CA 0.132 58.122 58.100 -0.182 0.000 1.372 50 Y CB 0.494 38.647 38.460 -0.512 0.000 1.253 50 Y HN 0.542 nan 8.280 nan 0.000 0.536 51 N N 4.733 122.803 118.700 -1.050 0.000 2.542 51 N HA 0.051 4.792 4.740 0.002 0.000 0.288 51 N C 0.141 175.229 175.510 -0.704 0.000 1.115 51 N CA -0.328 52.391 53.050 -0.551 0.000 0.924 51 N CB 1.477 39.873 38.487 -0.151 0.000 1.526 51 N HN 0.810 nan 8.380 nan 0.000 0.515 52 E N 1.992 121.964 120.200 -0.378 0.000 2.160 52 E HA -0.143 4.207 4.350 0.002 0.000 0.195 52 E C 0.420 177.008 176.600 -0.020 0.000 0.991 52 E CA 1.782 58.133 56.400 -0.081 0.000 0.810 52 E CB 0.275 30.029 29.700 0.090 0.000 0.742 52 E HN 0.557 nan 8.360 nan 0.000 0.466 53 D N -0.845 119.529 120.400 -0.044 0.000 2.178 53 D HA -0.102 4.539 4.640 0.002 0.000 0.202 53 D C 1.910 178.205 176.300 -0.008 0.000 0.974 53 D CA 0.865 54.853 54.000 -0.020 0.000 0.841 53 D CB -0.082 40.710 40.800 -0.013 0.000 0.953 53 D HN 0.138 nan 8.370 nan 0.000 0.478 54 V N 0.645 120.568 119.914 0.016 0.000 2.323 54 V HA -0.235 3.886 4.120 0.002 0.000 0.244 54 V C 2.228 178.424 176.094 0.171 0.000 1.041 54 V CA 1.179 63.541 62.300 0.104 0.000 1.025 54 V CB -0.680 31.267 31.823 0.206 0.000 0.656 54 V HN 0.154 nan 8.190 nan 0.000 0.451 55 Y N 2.029 122.380 120.300 0.085 0.000 2.207 55 Y HA -0.218 4.333 4.550 0.002 0.000 0.287 55 Y C 2.302 178.168 175.900 -0.056 0.000 1.156 55 Y CA 1.266 59.420 58.100 0.090 0.000 1.182 55 Y CB -0.674 37.738 38.460 -0.081 0.000 0.979 55 Y HN 0.141 nan 8.280 nan 0.000 0.521 56 A N 0.466 123.095 122.820 -0.319 0.000 2.024 56 A HA -0.116 4.205 4.320 0.002 0.000 0.220 56 A C 1.958 179.360 177.584 -0.303 0.000 1.164 56 A CA 1.729 53.523 52.037 -0.404 0.000 0.643 56 A CB -1.035 17.857 19.000 -0.179 0.000 0.806 56 A HN 0.551 nan 8.150 nan 0.000 0.451 57 L N -1.043 120.069 121.223 -0.185 0.000 2.653 57 L HA 0.385 4.726 4.340 0.002 0.000 0.231 57 L C 0.934 177.734 176.870 -0.117 0.000 1.153 57 L CA 0.218 54.986 54.840 -0.121 0.000 0.933 57 L CB -0.762 41.264 42.059 -0.056 0.000 1.175 57 L HN 0.543 nan 8.230 nan 0.000 0.473 58 G N -0.527 108.153 108.800 -0.200 0.000 2.587 58 G HA2 -0.142 3.819 3.960 0.002 0.000 0.686 58 G HA3 -0.142 3.819 3.960 0.002 0.000 0.686 58 G C -0.759 174.117 174.900 -0.040 0.000 1.236 58 G CA -1.074 43.936 45.100 -0.150 0.000 0.820 58 G HN -0.130 nan 8.290 nan 0.000 0.645 59 F N 1.392 121.431 119.950 0.148 0.000 2.495 59 F HA 0.435 4.964 4.527 0.003 0.000 0.365 59 F C -1.016 174.744 175.800 -0.067 0.000 1.090 59 F CA -1.090 56.972 58.000 0.103 0.000 1.235 59 F CB 0.548 39.625 39.000 0.129 0.000 1.119 59 F HN 0.240 nan 8.300 nan 0.000 0.562 60 P HA 0.069 nan 4.420 nan 0.000 0.269 60 P C -2.028 175.242 177.300 -0.051 0.000 1.215 60 P CA -0.834 62.200 63.100 -0.110 0.000 0.780 60 P CB 0.356 31.875 31.700 -0.300 0.000 0.898 61 P HA -0.271 nan 4.420 nan 0.000 0.215 61 P C 1.244 178.518 177.300 -0.042 0.000 1.157 61 P CA 2.167 65.254 63.100 -0.022 0.000 0.874 61 P CB -0.320 31.367 31.700 -0.021 0.000 0.790 62 A N -0.712 122.063 122.820 -0.075 0.000 1.892 62 A HA -0.213 4.108 4.320 0.002 0.000 0.218 62 A C 2.340 179.887 177.584 -0.061 0.000 1.188 62 A CA 2.259 54.248 52.037 -0.080 0.000 0.631 62 A CB -1.806 17.125 19.000 -0.115 0.000 0.822 62 A HN 0.060 nan 8.150 nan 0.000 0.447 63 V N -0.122 119.720 119.914 -0.120 0.000 2.427 63 V HA -0.196 3.925 4.120 0.002 0.000 0.248 63 V C 2.616 178.663 176.094 -0.078 0.000 1.051 63 V CA 2.044 64.301 62.300 -0.072 0.000 1.048 63 V CB -0.697 31.006 31.823 -0.199 0.000 0.666 63 V HN 0.514 nan 8.190 nan 0.000 0.456 64 E N 0.436 120.583 120.200 -0.088 0.000 2.051 64 E HA -0.235 4.116 4.350 0.002 0.000 0.192 64 E C 2.396 178.953 176.600 -0.072 0.000 0.991 64 E CA 1.367 57.702 56.400 -0.109 0.000 0.799 64 E CB -0.249 29.447 29.700 -0.006 0.000 0.748 64 E HN 0.419 nan 8.360 nan 0.000 0.449 65 R N 0.372 120.862 120.500 -0.018 0.000 2.091 65 R HA -0.148 4.193 4.340 0.002 0.000 0.238 65 R C 2.185 178.517 176.300 0.053 0.000 1.136 65 R CA 1.225 57.328 56.100 0.005 0.000 0.959 65 R CB -1.159 29.147 30.300 0.010 0.000 0.856 65 R HN 0.164 nan 8.270 nan 0.000 0.437 66 F N 1.152 121.030 119.950 -0.119 0.000 2.075 66 F HA -0.061 4.466 4.527 0.000 0.000 0.297 66 F C 1.974 177.672 175.800 -0.170 0.000 1.113 66 F CA 1.780 59.709 58.000 -0.119 0.000 1.218 66 F CB -0.513 38.434 39.000 -0.088 0.000 0.984 66 F HN -0.012 nan 8.300 nan 0.000 0.472 67 R N 0.048 120.370 120.500 -0.298 0.000 2.105 67 R HA -0.160 4.181 4.340 0.002 0.000 0.239 67 R C 2.039 178.122 176.300 -0.362 0.000 1.135 67 R CA 1.557 57.370 56.100 -0.478 0.000 0.967 67 R CB -0.370 29.663 30.300 -0.445 0.000 0.861 67 R HN 0.264 nan 8.270 nan 0.000 0.442 68 E N 0.655 120.721 120.200 -0.224 0.000 2.152 68 E HA -0.169 4.182 4.350 0.002 0.000 0.192 68 E C 1.952 178.461 176.600 -0.151 0.000 0.983 68 E CA 1.059 57.363 56.400 -0.159 0.000 0.818 68 E CB -0.031 29.611 29.700 -0.097 0.000 0.758 68 E HN 0.485 nan 8.360 nan 0.000 0.467 69 Q N 0.121 119.835 119.800 -0.144 0.000 2.119 69 Q HA -0.051 4.290 4.340 0.002 0.000 0.201 69 Q C 2.368 178.259 176.000 -0.183 0.000 0.972 69 Q CA 0.891 56.627 55.803 -0.111 0.000 0.847 69 Q CB -0.083 28.638 28.738 -0.028 0.000 0.903 69 Q HN 0.297 nan 8.270 nan 0.000 0.433 70 I N 0.257 120.628 120.570 -0.332 0.000 2.179 70 I HA -0.284 3.887 4.170 0.002 0.000 0.242 70 I C 2.629 178.583 176.117 -0.272 0.000 1.088 70 I CA 1.057 62.124 61.300 -0.389 0.000 1.357 70 I CB -0.316 37.252 38.000 -0.720 0.000 1.051 70 I HN 0.142 nan 8.210 nan 0.000 0.409 71 R N 1.075 121.418 120.500 -0.262 0.000 2.091 71 R HA -0.210 4.131 4.340 0.002 0.000 0.238 71 R C 2.284 178.515 176.300 -0.116 0.000 1.136 71 R CA 1.818 57.813 56.100 -0.175 0.000 0.959 71 R CB -0.218 29.989 30.300 -0.154 0.000 0.856 71 R HN 0.407 nan 8.270 nan 0.000 0.437 72 A N 0.557 123.312 122.820 -0.108 0.000 1.970 72 A HA 0.227 4.548 4.320 0.002 0.000 0.216 72 A C 1.030 178.576 177.584 -0.062 0.000 1.170 72 A CA 0.725 52.718 52.037 -0.073 0.000 0.645 72 A CB -0.246 18.716 19.000 -0.063 0.000 0.816 72 A HN 0.443 nan 8.150 nan 0.000 0.447 73 A N 0.442 123.217 122.820 -0.076 0.000 2.462 73 A HA 0.317 4.638 4.320 0.002 0.000 0.243 73 A C 0.499 178.058 177.584 -0.042 0.000 1.076 73 A CA 0.084 52.086 52.037 -0.058 0.000 0.773 73 A CB 0.167 19.125 19.000 -0.071 0.000 1.010 73 A HN 0.423 nan 8.150 nan 0.000 0.493 74 D N 0.717 121.103 120.400 -0.024 0.000 2.277 74 D HA 0.211 4.852 4.640 0.002 0.000 0.208 74 D C 0.707 177.010 176.300 0.005 0.000 0.962 74 D CA 1.709 55.705 54.000 -0.007 0.000 0.865 74 D CB 0.234 41.033 40.800 -0.002 0.000 0.939 74 D HN 0.687 nan 8.370 nan 0.000 0.510 75 A N 0.146 122.964 122.820 -0.002 0.000 2.609 75 A HA 0.644 4.965 4.320 0.002 0.000 0.291 75 A C -1.528 176.050 177.584 -0.011 0.000 1.096 75 A CA -0.647 51.399 52.037 0.015 0.000 0.684 75 A CB 1.219 20.233 19.000 0.024 0.000 1.282 75 A HN 0.030 nan 8.150 nan 0.000 0.412 76 L N 0.640 121.868 121.223 0.009 0.000 2.346 76 L HA 0.712 5.053 4.340 0.002 0.000 0.274 76 L C -1.195 175.625 176.870 -0.084 0.000 1.007 76 L CA -0.896 53.892 54.840 -0.087 0.000 0.818 76 L CB 1.861 43.894 42.059 -0.044 0.000 1.284 76 L HN 0.603 nan 8.230 nan 0.000 0.424 77 L N 2.882 123.974 121.223 -0.218 0.000 2.377 77 L HA 0.551 4.892 4.340 0.002 0.000 0.270 77 L C -1.316 175.437 176.870 -0.195 0.000 0.991 77 L CA 0.074 54.858 54.840 -0.094 0.000 0.851 77 L CB 0.985 43.020 42.059 -0.039 0.000 1.218 77 L HN 0.212 nan 8.230 nan 0.000 0.420 78 F N 4.015 124.000 119.950 0.059 0.000 2.408 78 F HA 0.719 5.248 4.527 0.004 0.000 0.344 78 F C 0.671 176.494 175.800 0.039 0.000 1.112 78 F CA -0.349 57.684 58.000 0.055 0.000 1.096 78 F CB 1.914 40.941 39.000 0.044 0.000 1.129 78 F HN 0.601 nan 8.300 nan 0.000 0.486 79 A N 2.458 125.400 122.820 0.204 0.000 2.536 79 A HA 0.504 4.825 4.320 0.002 0.000 0.329 79 A C -0.366 177.280 177.584 0.105 0.000 1.321 79 A CA -0.520 51.594 52.037 0.129 0.000 0.804 79 A CB 0.521 19.575 19.000 0.090 0.000 1.126 79 A HN 0.623 nan 8.150 nan 0.000 0.480 80 T N 4.581 119.184 114.554 0.081 0.000 2.771 80 T HA 0.638 4.989 4.350 0.002 0.000 0.281 80 T C -2.670 172.003 174.700 -0.045 0.000 0.982 80 T CA -1.962 60.143 62.100 0.007 0.000 0.978 80 T CB 0.959 69.816 68.868 -0.019 0.000 0.930 80 T HN 0.446 nan 8.240 nan 0.000 0.447 81 P HA 0.302 nan 4.420 nan 0.000 0.276 81 P C -0.943 176.232 177.300 -0.208 0.000 1.261 81 P CA -0.472 62.556 63.100 -0.119 0.000 0.800 81 P CB 0.822 32.439 31.700 -0.139 0.000 1.066 82 E N 0.753 120.914 120.200 -0.066 0.000 2.155 82 E HA 0.324 4.675 4.350 0.002 0.000 0.264 82 E C -1.349 175.365 176.600 0.190 0.000 0.886 82 E CA -0.606 55.775 56.400 -0.032 0.000 0.752 82 E CB 0.509 30.201 29.700 -0.013 0.000 1.133 82 E HN 0.261 nan 8.360 nan 0.000 0.414 83 Y N 2.899 123.223 120.300 0.040 0.000 2.364 83 Y HA 0.279 4.830 4.550 0.002 0.000 0.340 83 Y C 0.105 176.051 175.900 0.077 0.000 0.975 83 Y CA -1.977 56.155 58.100 0.054 0.000 1.089 83 Y CB 1.283 39.771 38.460 0.048 0.000 1.192 83 Y HN 0.567 nan 8.280 nan 0.000 0.454 84 N N 3.240 122.089 118.700 0.248 0.000 2.669 84 N HA -0.308 4.433 4.740 0.002 0.000 0.266 84 N C -0.235 175.442 175.510 0.277 0.000 1.024 84 N CA 1.156 54.334 53.050 0.212 0.000 0.766 84 N CB -1.546 37.037 38.487 0.159 0.000 0.898 84 N HN 0.954 nan 8.380 nan 0.000 0.548 85 Y N -2.572 117.775 120.300 0.078 0.000 3.825 85 Y HA -0.370 4.181 4.550 0.003 0.000 0.221 85 Y C 0.601 176.529 175.900 0.047 0.000 1.195 85 Y CA 1.460 59.588 58.100 0.047 0.000 1.699 85 Y CB -1.214 37.277 38.460 0.052 0.000 1.531 85 Y HN 0.586 nan 8.280 nan 0.000 0.640 86 S N -0.967 114.779 115.700 0.077 0.000 2.683 86 S HA 0.662 5.133 4.470 0.002 0.000 0.269 86 S C -0.319 174.286 174.600 0.009 0.000 1.165 86 S CA -0.597 57.646 58.200 0.072 0.000 0.840 86 S CB 0.444 63.813 63.200 0.281 0.000 1.169 86 S HN 0.455 nan 8.310 nan 0.000 0.490 87 M N 2.080 121.687 119.600 0.011 0.000 2.198 87 M HA 0.719 5.200 4.480 0.002 0.000 0.315 87 M C 0.318 176.546 176.300 -0.121 0.000 1.134 87 M CA -0.299 54.954 55.300 -0.079 0.000 1.171 87 M CB 0.087 32.649 32.600 -0.063 0.000 1.413 87 M HN 0.602 nan 8.290 nan 0.000 0.467 88 A N 1.768 124.404 122.820 -0.308 0.000 2.520 88 A HA 0.389 4.710 4.320 0.002 0.000 0.245 88 A C 1.268 178.802 177.584 -0.084 0.000 1.072 88 A CA 0.138 51.911 52.037 -0.440 0.000 0.761 88 A CB -0.455 18.113 19.000 -0.721 0.000 1.004 88 A HN 1.096 nan 8.150 nan 0.000 0.499 89 G N 1.580 110.424 108.800 0.074 0.000 2.450 89 G HA2 -0.130 3.831 3.960 0.002 0.000 0.220 89 G HA3 -0.130 3.831 3.960 0.002 0.000 0.220 89 G C 1.247 176.199 174.900 0.086 0.000 1.130 89 G CA 1.246 46.403 45.100 0.094 0.000 0.760 89 G HN 0.612 nan 8.290 nan 0.000 0.557 90 V N 0.583 120.553 119.914 0.093 0.000 2.295 90 V HA -0.140 3.981 4.120 0.002 0.000 0.246 90 V C 2.663 178.802 176.094 0.076 0.000 1.049 90 V CA 1.700 64.053 62.300 0.090 0.000 1.024 90 V CB -0.467 31.408 31.823 0.086 0.000 0.648 90 V HN 0.377 nan 8.190 nan 0.000 0.447 91 L N 0.516 121.763 121.223 0.041 0.000 2.017 91 L HA -0.150 4.191 4.340 0.002 0.000 0.208 91 L C 2.400 179.325 176.870 0.090 0.000 1.073 91 L CA 2.233 57.114 54.840 0.069 0.000 0.745 91 L CB -0.772 41.310 42.059 0.039 0.000 0.894 91 L HN 0.244 nan 8.230 nan 0.000 0.432 92 K N 0.111 120.536 120.400 0.042 0.000 2.103 92 K HA -0.245 4.076 4.320 0.002 0.000 0.207 92 K C 2.015 178.653 176.600 0.063 0.000 1.048 92 K CA 1.916 58.216 56.287 0.022 0.000 0.930 92 K CB -0.609 31.887 32.500 -0.006 0.000 0.716 92 K HN 0.531 nan 8.250 nan 0.000 0.444 93 N N -0.379 118.386 118.700 0.108 0.000 2.188 93 N HA -0.098 4.643 4.740 0.002 0.000 0.184 93 N C 1.464 177.153 175.510 0.298 0.000 1.018 93 N CA 1.510 54.664 53.050 0.173 0.000 0.858 93 N CB -0.282 38.331 38.487 0.211 0.000 0.989 93 N HN 0.269 nan 8.380 nan 0.000 0.426 94 A N 0.476 123.469 122.820 0.288 0.000 1.902 94 A HA -0.047 4.274 4.320 0.002 0.000 0.217 94 A C 2.233 180.139 177.584 0.536 0.000 1.181 94 A CA 1.085 53.352 52.037 0.383 0.000 0.623 94 A CB -0.733 18.388 19.000 0.202 0.000 0.818 94 A HN 0.410 nan 8.150 nan 0.000 0.443 95 I N -0.130 120.677 120.570 0.395 0.000 2.315 95 I HA -0.222 3.949 4.170 0.002 0.000 0.248 95 I C 1.808 178.066 176.117 0.234 0.000 1.117 95 I CA 1.320 62.823 61.300 0.338 0.000 1.404 95 I CB -0.480 37.545 38.000 0.041 0.000 1.071 95 I HN 0.248 nan 8.210 nan 0.000 0.419 96 D N 0.220 120.682 120.400 0.104 0.000 2.097 96 D HA -0.207 4.434 4.640 0.002 0.000 0.195 96 D C 1.929 178.196 176.300 -0.056 0.000 0.989 96 D CA 1.421 55.357 54.000 -0.106 0.000 0.827 96 D CB -0.359 40.264 40.800 -0.295 0.000 0.966 96 D HN 0.393 nan 8.370 nan 0.000 0.456 97 W N 1.480 122.872 121.300 0.153 0.000 2.354 97 W HA -0.126 4.535 4.660 0.001 0.000 0.315 97 W C 2.643 179.317 176.519 0.259 0.000 1.206 97 W CA 1.420 58.952 57.345 0.312 0.000 1.290 97 W CB -0.261 29.427 29.460 0.381 0.000 1.152 97 W HN -0.064 nan 8.180 nan 0.000 0.489 98 A N -0.292 122.844 122.820 0.528 0.000 2.070 98 A HA -0.212 4.109 4.320 0.002 0.000 0.220 98 A C 1.898 179.625 177.584 0.238 0.000 1.159 98 A CA 2.010 54.198 52.037 0.251 0.000 0.656 98 A CB -1.152 17.925 19.000 0.129 0.000 0.800 98 A HN 0.277 nan 8.150 nan 0.000 0.453 99 S N -0.656 115.257 115.700 0.355 0.000 2.562 99 S HA 0.093 4.564 4.470 0.002 0.000 0.221 99 S C 0.853 175.545 174.600 0.154 0.000 0.975 99 S CA -0.449 57.920 58.200 0.282 0.000 0.918 99 S CB -0.124 63.187 63.200 0.186 0.000 0.772 99 S HN 0.401 nan 8.310 nan 0.000 0.531 100 R N 2.970 123.566 120.500 0.159 0.000 2.641 100 R HA 0.384 4.725 4.340 0.002 0.000 0.269 100 R C -2.457 174.012 176.300 0.282 0.000 1.074 100 R CA -2.176 53.993 56.100 0.114 0.000 1.133 100 R CB -0.708 29.529 30.300 -0.105 0.000 1.029 100 R HN 0.317 nan 8.270 nan 0.000 0.488 101 P HA 0.199 nan 4.420 nan 0.000 0.274 101 P C -2.403 175.134 177.300 0.395 0.000 1.246 101 P CA -1.383 61.870 63.100 0.255 0.000 0.795 101 P CB -0.055 31.756 31.700 0.184 0.000 1.006 102 P HA 0.140 nan 4.420 nan 0.000 0.281 102 P C -0.170 177.218 177.300 0.147 0.000 1.252 102 P CA 0.009 63.222 63.100 0.190 0.000 0.778 102 P CB 0.399 32.192 31.700 0.154 0.000 0.895 103 E N 1.176 121.432 120.200 0.093 0.000 2.273 103 E HA -0.230 4.121 4.350 0.002 0.000 0.177 103 E C -0.335 176.280 176.600 0.025 0.000 1.511 103 E CA 0.267 56.696 56.400 0.047 0.000 0.675 103 E CB -0.573 29.144 29.700 0.028 0.000 1.094 103 E HN 0.536 nan 8.360 nan 0.000 0.348 104 Q N 1.251 121.075 119.800 0.041 0.000 2.300 104 Q HA 0.121 4.462 4.340 0.002 0.000 0.280 104 Q C -1.527 174.430 176.000 -0.072 0.000 1.033 104 Q CA -0.495 55.310 55.803 0.004 0.000 0.903 104 Q CB 0.495 29.294 28.738 0.101 0.000 1.195 104 Q HN 0.039 nan 8.270 nan 0.000 0.386 105 P HA -0.169 nan 4.420 nan 0.000 0.228 105 P C 0.113 177.254 177.300 -0.265 0.000 1.151 105 P CA 0.954 63.885 63.100 -0.282 0.000 0.770 105 P CB 0.055 31.509 31.700 -0.409 0.000 0.786 106 F N 0.729 120.626 119.950 -0.088 0.000 2.234 106 F HA -0.027 4.500 4.527 0.001 0.000 0.299 106 F C 1.748 177.492 175.800 -0.093 0.000 1.087 106 F CA 0.672 58.629 58.000 -0.071 0.000 1.340 106 F CB -1.316 37.656 39.000 -0.048 0.000 1.031 106 F HN -0.142 nan 8.300 nan 0.000 0.500 107 S N -0.039 115.704 115.700 0.071 0.000 2.737 107 S HA 0.285 4.756 4.470 0.002 0.000 0.315 107 S C 1.190 175.762 174.600 -0.046 0.000 1.236 107 S CA 0.812 59.002 58.200 -0.017 0.000 1.093 107 S CB -0.435 62.752 63.200 -0.022 0.000 0.832 107 S HN 0.795 nan 8.310 nan 0.000 0.507 108 G N 4.494 113.219 108.800 -0.125 0.000 2.317 108 G HA2 -0.240 3.721 3.960 0.002 0.000 0.227 108 G HA3 -0.240 3.721 3.960 0.002 0.000 0.227 108 G C 0.010 174.883 174.900 -0.044 0.000 1.042 108 G CA 0.223 45.276 45.100 -0.077 0.000 0.623 108 G HN 0.705 nan 8.290 nan 0.000 0.509 109 K N 2.865 123.248 120.400 -0.029 0.000 2.448 109 K HA 0.422 4.743 4.320 0.002 0.000 0.278 109 K C -1.934 174.702 176.600 0.061 0.000 1.009 109 K CA -0.870 55.438 56.287 0.035 0.000 0.995 109 K CB 0.819 33.349 32.500 0.050 0.000 0.917 109 K HN 0.306 nan 8.250 nan 0.000 0.481 110 P HA 0.361 nan 4.420 nan 0.000 0.286 110 P C -1.478 175.902 177.300 0.133 0.000 1.261 110 P CA -0.653 62.540 63.100 0.154 0.000 0.821 110 P CB 1.838 33.623 31.700 0.141 0.000 1.013 111 A N 1.443 124.353 122.820 0.149 0.000 2.572 111 A HA 0.777 5.098 4.320 0.002 0.000 0.295 111 A C -1.422 176.262 177.584 0.168 0.000 1.072 111 A CA -0.654 51.498 52.037 0.191 0.000 0.691 111 A CB 1.566 20.776 19.000 0.350 0.000 1.291 111 A HN 0.567 nan 8.150 nan 0.000 0.404 112 A N 1.113 124.040 122.820 0.178 0.000 2.374 112 A HA 0.816 5.137 4.320 0.002 0.000 0.317 112 A C -0.834 176.863 177.584 0.189 0.000 1.094 112 A CA -0.478 51.642 52.037 0.138 0.000 0.765 112 A CB 0.733 19.789 19.000 0.093 0.000 1.268 112 A HN 0.740 nan 8.150 nan 0.000 0.438 113 I N 1.629 122.278 120.570 0.130 0.000 2.603 113 I HA 0.695 4.866 4.170 0.002 0.000 0.300 113 I C -0.585 175.588 176.117 0.093 0.000 1.017 113 I CA -0.726 60.651 61.300 0.129 0.000 1.098 113 I CB 1.159 39.192 38.000 0.055 0.000 1.279 113 I HN 0.761 nan 8.210 nan 0.000 0.437 114 L N 2.105 123.388 121.223 0.101 0.000 2.540 114 L HA 1.057 5.398 4.340 0.002 0.000 0.256 114 L C -0.729 176.189 176.870 0.080 0.000 1.001 114 L CA -0.281 54.608 54.840 0.082 0.000 0.843 114 L CB 2.134 44.246 42.059 0.089 0.000 1.436 114 L HN 0.666 nan 8.230 nan 0.000 0.410 115 G N 0.321 109.164 108.800 0.072 0.000 2.731 115 G HA2 0.834 4.795 3.960 0.002 0.000 0.298 115 G HA3 0.834 4.795 3.960 0.002 0.000 0.298 115 G C -1.751 173.205 174.900 0.092 0.000 1.424 115 G CA -0.293 44.847 45.100 0.066 0.000 1.029 115 G HN 1.025 nan 8.290 nan 0.000 0.518 116 A N 1.135 124.019 122.820 0.106 0.000 2.318 116 A HA 0.924 5.245 4.320 0.002 0.000 0.324 116 A C 0.187 177.862 177.584 0.152 0.000 1.170 116 A CA -0.113 52.014 52.037 0.151 0.000 0.810 116 A CB 1.283 20.390 19.000 0.178 0.000 1.198 116 A HN 2.024 nan 8.150 nan 0.000 0.484 117 S N 0.787 116.584 115.700 0.162 0.000 2.550 117 S HA 0.831 5.302 4.470 0.002 0.000 0.270 117 S C -0.357 174.341 174.600 0.162 0.000 1.145 117 S CA -0.148 58.152 58.200 0.168 0.000 0.852 117 S CB 1.351 64.634 63.200 0.138 0.000 1.119 117 S HN 1.985 nan 8.310 nan 0.000 0.465 118 A N 1.269 124.192 122.820 0.172 0.000 2.279 118 A HA 0.971 5.292 4.320 0.002 0.000 0.303 118 A C 1.158 178.803 177.584 0.102 0.000 1.108 118 A CA 0.133 52.255 52.037 0.142 0.000 0.830 118 A CB -0.262 18.840 19.000 0.170 0.000 1.106 118 A HN 2.727 nan 8.150 nan 0.000 0.493 119 G N 0.382 109.224 108.800 0.069 0.000 2.598 119 G HA2 -0.180 3.781 3.960 0.002 0.000 0.244 119 G HA3 -0.180 3.781 3.960 0.002 0.000 0.244 119 G C 0.723 175.634 174.900 0.018 0.000 1.302 119 G CA 0.925 46.050 45.100 0.040 0.000 0.903 119 G HN 1.252 nan 8.290 nan 0.000 0.575 120 R N -1.108 119.380 120.500 -0.019 0.000 2.446 120 R HA -0.023 4.318 4.340 0.002 0.000 0.206 120 R C 1.736 177.966 176.300 -0.118 0.000 1.011 120 R CA 2.795 58.822 56.100 -0.120 0.000 0.780 120 R CB -0.988 29.234 30.300 -0.131 0.000 0.782 120 R HN 0.470 nan 8.270 nan 0.000 0.428 121 F N -2.318 117.649 119.950 0.028 0.000 2.672 121 F HA 0.597 5.125 4.527 0.001 0.000 0.245 121 F C 0.541 176.353 175.800 0.020 0.000 1.151 121 F CA 0.175 58.185 58.000 0.017 0.000 1.018 121 F CB 0.053 39.056 39.000 0.006 0.000 2.068 121 F HN 0.464 nan 8.300 nan 0.000 0.583 122 G N -1.194 107.765 108.800 0.264 0.000 2.351 122 G HA2 0.436 4.396 3.960 0.002 0.000 0.472 122 G HA3 0.436 4.396 3.960 0.002 0.000 0.472 122 G C 0.108 175.028 174.900 0.033 0.000 1.570 122 G CA 0.335 45.508 45.100 0.122 0.000 0.921 122 G HN 1.444 nan 8.290 nan 0.000 0.674 123 T N -2.962 111.586 114.554 -0.011 0.000 9.351 123 T HA -0.269 4.082 4.350 0.002 0.000 0.379 123 T C 2.417 177.048 174.700 -0.114 0.000 1.718 123 T CA 3.039 65.106 62.100 -0.055 0.000 2.622 123 T CB -1.651 67.212 68.868 -0.007 0.000 2.809 123 T HN 2.538 nan 8.240 nan 0.000 1.195 124 A N 1.618 124.346 122.820 -0.153 0.000 1.940 124 A HA 0.004 4.325 4.320 0.002 0.000 0.219 124 A C 2.426 179.854 177.584 -0.260 0.000 1.176 124 A CA 2.228 54.143 52.037 -0.204 0.000 0.631 124 A CB -0.578 18.241 19.000 -0.302 0.000 0.814 124 A HN 0.633 nan 8.150 nan 0.000 0.446 125 R N -0.385 119.883 120.500 -0.388 0.000 2.062 125 R HA 0.203 4.544 4.340 0.002 0.000 0.226 125 R C 2.473 178.442 176.300 -0.551 0.000 1.125 125 R CA 1.400 57.157 56.100 -0.571 0.000 0.966 125 R CB -1.086 28.715 30.300 -0.831 0.000 0.861 125 R HN 0.451 nan 8.270 nan 0.000 0.433 126 A N 0.923 123.529 122.820 -0.356 0.000 1.892 126 A HA -0.263 4.058 4.320 0.002 0.000 0.218 126 A C 2.050 179.542 177.584 -0.153 0.000 1.188 126 A CA 1.673 53.576 52.037 -0.224 0.000 0.631 126 A CB -0.563 18.351 19.000 -0.143 0.000 0.822 126 A HN 0.387 nan 8.150 nan 0.000 0.447 127 Q N -2.305 117.421 119.800 -0.124 0.000 2.124 127 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 127 Q C 2.000 177.964 176.000 -0.061 0.000 0.977 127 Q CA 1.815 57.571 55.803 -0.078 0.000 0.850 127 Q CB -0.305 28.404 28.738 -0.048 0.000 0.901 127 Q HN 0.865 nan 8.270 nan 0.000 0.429 128 Y N 0.545 120.739 120.300 -0.177 0.000 2.133 128 Y HA -0.272 4.280 4.550 0.002 0.000 0.287 128 Y C 2.246 178.144 175.900 -0.003 0.000 1.134 128 Y CA 1.859 59.895 58.100 -0.107 0.000 1.133 128 Y CB -0.108 38.267 38.460 -0.141 0.000 0.987 128 Y HN 0.192 nan 8.280 nan 0.000 0.502 129 H N -0.361 118.719 119.070 0.016 0.000 2.352 129 H HA -0.177 4.380 4.556 0.001 0.000 0.299 129 H C 2.141 177.357 175.328 -0.188 0.000 1.097 129 H CA 1.652 57.654 56.048 -0.077 0.000 1.311 129 H CB -0.940 28.804 29.762 -0.030 0.000 1.377 129 H HN 0.423 nan 8.280 nan 0.000 0.504 130 L N 0.898 122.082 121.223 -0.065 0.000 2.017 130 L HA -0.115 4.226 4.340 0.002 0.000 0.208 130 L C 2.602 179.316 176.870 -0.261 0.000 1.073 130 L CA 1.659 56.378 54.840 -0.201 0.000 0.745 130 L CB -0.515 41.405 42.059 -0.232 0.000 0.894 130 L HN 0.038 nan 8.230 nan 0.000 0.432 131 R N -0.865 119.496 120.500 -0.232 0.000 2.091 131 R HA -0.253 4.088 4.340 0.002 0.000 0.238 131 R C 2.418 178.571 176.300 -0.245 0.000 1.136 131 R CA 2.101 58.061 56.100 -0.233 0.000 0.959 131 R CB -0.343 29.822 30.300 -0.226 0.000 0.856 131 R HN 0.669 nan 8.270 nan 0.000 0.437 132 Q N -0.506 119.115 119.800 -0.298 0.000 1.993 132 Q HA -0.146 4.195 4.340 0.002 0.000 0.202 132 Q C 1.718 177.625 176.000 -0.155 0.000 0.984 132 Q CA 2.390 58.043 55.803 -0.251 0.000 0.837 132 Q CB -0.134 28.425 28.738 -0.299 0.000 0.902 132 Q HN 0.281 nan 8.270 nan 0.000 0.423 133 T N 1.733 116.179 114.554 -0.179 0.000 2.737 133 T HA -0.157 4.194 4.350 0.002 0.000 0.269 133 T C 1.768 176.384 174.700 -0.140 0.000 1.040 133 T CA 1.453 63.456 62.100 -0.162 0.000 1.142 133 T CB -0.207 68.531 68.868 -0.217 0.000 0.861 133 T HN 0.261 nan 8.240 nan 0.000 0.456 134 L N 0.449 121.528 121.223 -0.241 0.000 2.093 134 L HA -0.042 4.299 4.340 0.002 0.000 0.208 134 L C 2.630 179.404 176.870 -0.160 0.000 1.085 134 L CA 0.744 55.416 54.840 -0.279 0.000 0.755 134 L CB -0.641 41.217 42.059 -0.335 0.000 0.904 134 L HN 0.151 nan 8.230 nan 0.000 0.435 135 V N -0.322 119.527 119.914 -0.109 0.000 2.427 135 V HA -0.299 3.822 4.120 0.002 0.000 0.248 135 V C 2.245 178.312 176.094 -0.045 0.000 1.051 135 V CA 1.695 63.953 62.300 -0.071 0.000 1.048 135 V CB -0.587 31.205 31.823 -0.052 0.000 0.666 135 V HN 0.360 nan 8.190 nan 0.000 0.456 136 F N 0.301 120.163 119.950 -0.147 0.000 2.307 136 F HA -0.116 4.412 4.527 0.001 0.000 0.301 136 F C 1.610 177.341 175.800 -0.114 0.000 1.076 136 F CA 1.497 59.423 58.000 -0.123 0.000 1.383 136 F CB -0.004 38.914 39.000 -0.137 0.000 1.055 136 F HN 0.090 nan 8.300 nan 0.000 0.526 137 L N -0.017 121.112 121.223 -0.157 0.000 2.700 137 L HA 0.163 4.504 4.340 0.002 0.000 0.234 137 L C -0.320 176.458 176.870 -0.153 0.000 1.156 137 L CA 0.090 54.821 54.840 -0.182 0.000 0.946 137 L CB -0.556 41.428 42.059 -0.126 0.000 1.216 137 L HN 0.005 nan 8.230 nan 0.000 0.493 138 D N -0.460 119.829 120.400 -0.184 0.000 2.739 138 D HA -0.131 4.510 4.640 0.002 0.000 0.240 138 D C -0.414 175.704 176.300 -0.303 0.000 1.114 138 D CA 0.368 54.249 54.000 -0.199 0.000 0.695 138 D CB -0.876 39.828 40.800 -0.161 0.000 1.078 138 D HN -0.037 nan 8.370 nan 0.000 0.434 139 V N 0.858 120.621 119.914 -0.252 0.000 2.716 139 V HA 0.344 4.465 4.120 0.002 0.000 0.304 139 V C 0.502 176.418 176.094 -0.297 0.000 1.053 139 V CA -0.526 61.625 62.300 -0.248 0.000 0.984 139 V CB 1.722 33.497 31.823 -0.080 0.000 1.021 139 V HN 0.243 nan 8.190 nan 0.000 0.467 140 H N 4.011 123.099 119.070 0.030 0.000 2.683 140 H HA 0.348 4.904 4.556 0.000 0.000 0.270 140 H C -2.505 172.838 175.328 0.025 0.000 1.201 140 H CA -2.157 53.900 56.048 0.015 0.000 1.277 140 H CB 0.795 30.566 29.762 0.015 0.000 1.400 140 H HN 0.448 nan 8.280 nan 0.000 0.504 141 P HA 0.127 nan 4.420 nan 0.000 0.282 141 P C -0.140 177.197 177.300 0.061 0.000 1.249 141 P CA -0.757 62.384 63.100 0.068 0.000 0.806 141 P CB 1.701 33.407 31.700 0.009 0.000 0.984 142 L N 3.109 124.368 121.223 0.060 0.000 2.397 142 L HA 0.195 4.536 4.340 0.002 0.000 0.271 142 L C 1.828 178.716 176.870 0.030 0.000 1.148 142 L CA 0.641 55.508 54.840 0.044 0.000 0.825 142 L CB -0.694 41.392 42.059 0.045 0.000 1.117 142 L HN 0.388 nan 8.230 nan 0.000 0.456 143 N N 0.895 119.609 118.700 0.022 0.000 2.336 143 N HA 0.043 4.784 4.740 0.002 0.000 0.177 143 N C -0.258 175.263 175.510 0.019 0.000 1.018 143 N CA 0.558 53.618 53.050 0.017 0.000 0.878 143 N CB 0.367 38.863 38.487 0.015 0.000 0.997 143 N HN 0.452 nan 8.380 nan 0.000 0.433 144 K N 1.322 121.734 120.400 0.020 0.000 2.316 144 K HA 0.409 4.730 4.320 0.002 0.000 0.251 144 K C -2.568 174.045 176.600 0.022 0.000 0.934 144 K CA -1.572 54.726 56.287 0.019 0.000 0.802 144 K CB 2.253 34.762 32.500 0.015 0.000 1.171 144 K HN -0.033 nan 8.250 nan 0.000 0.426 145 P HA 0.258 nan 4.420 nan 0.000 0.283 145 P C -0.817 176.497 177.300 0.023 0.000 1.271 145 P CA -0.580 62.532 63.100 0.020 0.000 0.841 145 P CB 1.041 32.752 31.700 0.019 0.000 1.122 146 E N 0.367 120.579 120.200 0.020 0.000 2.259 146 E HA 0.268 4.619 4.350 0.002 0.000 0.281 146 E C -0.556 176.059 176.600 0.025 0.000 1.037 146 E CA -0.479 55.934 56.400 0.020 0.000 0.854 146 E CB 1.222 30.930 29.700 0.013 0.000 1.051 146 E HN 0.154 nan 8.360 nan 0.000 0.409 147 V N 4.928 124.861 119.914 0.032 0.000 2.304 147 V HA 0.329 4.450 4.120 0.002 0.000 0.278 147 V C -0.035 176.086 176.094 0.046 0.000 1.018 147 V CA -0.341 61.983 62.300 0.039 0.000 0.814 147 V CB 0.509 32.360 31.823 0.047 0.000 1.021 147 V HN 0.595 nan 8.190 nan 0.000 0.440 148 M N 5.427 125.054 119.600 0.045 0.000 2.134 148 M HA 0.568 5.049 4.480 0.002 0.000 0.310 148 M C -0.835 175.505 176.300 0.066 0.000 0.966 148 M CA -0.247 55.087 55.300 0.056 0.000 0.922 148 M CB 2.248 34.878 32.600 0.051 0.000 1.537 148 M HN 0.442 nan 8.290 nan 0.000 0.424 149 I N 2.104 122.726 120.570 0.087 0.000 2.282 149 I HA 0.207 4.378 4.170 0.002 0.000 0.290 149 I C 0.341 176.519 176.117 0.101 0.000 1.090 149 I CA -0.082 61.274 61.300 0.094 0.000 1.231 149 I CB 0.911 39.004 38.000 0.156 0.000 1.434 149 I HN 0.582 nan 8.210 nan 0.000 0.487 150 S N 2.966 118.711 115.700 0.075 0.000 2.693 150 S HA 0.275 4.746 4.470 0.002 0.000 0.276 150 S C 0.917 175.546 174.600 0.048 0.000 1.192 150 S CA -0.259 57.986 58.200 0.076 0.000 0.994 150 S CB 0.917 64.163 63.200 0.077 0.000 1.012 150 S HN 0.692 nan 8.310 nan 0.000 0.550 151 S N 0.435 116.162 115.700 0.045 0.000 3.521 151 S HA -0.238 4.233 4.470 0.002 0.000 0.362 151 S C 1.170 175.771 174.600 0.003 0.000 1.044 151 S CA 0.603 58.817 58.200 0.024 0.000 1.091 151 S CB -1.916 61.285 63.200 0.002 0.000 0.908 151 S HN 1.001 nan 8.310 nan 0.000 0.473 152 A N 1.320 124.150 122.820 0.017 0.000 1.958 152 A HA -0.284 4.037 4.320 0.002 0.000 0.221 152 A C 2.286 179.650 177.584 -0.367 0.000 1.178 152 A CA 2.007 53.993 52.037 -0.085 0.000 0.642 152 A CB -0.464 18.521 19.000 -0.025 0.000 0.816 152 A HN 0.845 nan 8.150 nan 0.000 0.453 153 Q N -0.088 119.630 119.800 -0.137 0.000 2.234 153 Q HA -0.187 4.154 4.340 0.002 0.000 0.206 153 Q C 0.868 176.851 176.000 -0.027 0.000 0.980 153 Q CA 1.977 57.773 55.803 -0.012 0.000 0.869 153 Q CB -0.707 28.122 28.738 0.153 0.000 0.912 153 Q HN 0.687 nan 8.270 nan 0.000 0.436 154 N N 0.471 119.147 118.700 -0.041 0.000 2.414 154 N HA 0.178 4.919 4.740 0.002 0.000 0.177 154 N C 1.587 177.059 175.510 -0.064 0.000 1.062 154 N CA 1.040 54.074 53.050 -0.028 0.000 0.890 154 N CB 0.006 38.481 38.487 -0.020 0.000 1.070 154 N HN 0.371 nan 8.380 nan 0.000 0.454 155 A N 0.353 123.113 122.820 -0.099 0.000 2.015 155 A HA 0.050 4.371 4.320 0.002 0.000 0.219 155 A C 0.304 177.673 177.584 -0.359 0.000 1.163 155 A CA 0.918 52.830 52.037 -0.208 0.000 0.646 155 A CB -0.261 18.615 19.000 -0.207 0.000 0.806 155 A HN 0.110 nan 8.150 nan 0.000 0.448 156 F N -0.043 119.756 119.950 -0.251 0.000 2.492 156 F HA 0.476 5.003 4.527 0.000 0.000 0.327 156 F C 0.134 175.900 175.800 -0.056 0.000 1.079 156 F CA -1.444 56.465 58.000 -0.152 0.000 0.967 156 F CB 1.494 40.381 39.000 -0.188 0.000 1.169 156 F HN 0.250 nan 8.300 nan 0.000 0.472 157 D N 0.747 121.252 120.400 0.174 0.000 2.487 157 D HA 0.596 5.237 4.640 0.002 0.000 0.262 157 D C -0.533 175.866 176.300 0.165 0.000 1.130 157 D CA -0.903 53.173 54.000 0.127 0.000 1.038 157 D CB 0.663 41.503 40.800 0.067 0.000 1.142 157 D HN 0.678 nan 8.370 nan 0.000 0.575 158 A N 0.195 123.085 122.820 0.117 0.000 2.565 158 A HA 0.195 4.516 4.320 0.002 0.000 0.237 158 A C 0.317 177.962 177.584 0.102 0.000 1.053 158 A CA 0.098 52.198 52.037 0.105 0.000 0.755 158 A CB -0.367 18.675 19.000 0.070 0.000 0.980 158 A HN 0.553 nan 8.150 nan 0.000 0.506 159 Q N -0.169 119.690 119.800 0.098 0.000 2.452 159 Q HA -0.209 4.132 4.340 0.002 0.000 0.318 159 Q C 0.817 176.885 176.000 0.114 0.000 1.386 159 Q CA 2.181 58.035 55.803 0.085 0.000 0.872 159 Q CB -1.942 26.831 28.738 0.058 0.000 1.151 159 Q HN 2.731 nan 8.270 nan 0.000 0.417 160 G N 0.256 109.162 108.800 0.176 0.000 2.512 160 G HA2 -0.315 3.646 3.960 0.002 0.000 0.240 160 G HA3 -0.315 3.646 3.960 0.002 0.000 0.240 160 G C -0.632 174.422 174.900 0.258 0.000 1.246 160 G CA 0.034 45.282 45.100 0.247 0.000 0.919 160 G HN 0.560 nan 8.290 nan 0.000 0.577 161 R N -1.789 118.819 120.500 0.179 0.000 1.602 161 R HA -0.163 4.178 4.340 0.002 0.000 0.389 161 R C -0.187 176.085 176.300 -0.047 0.000 1.286 161 R CA 0.561 56.701 56.100 0.067 0.000 1.170 161 R CB -0.847 29.477 30.300 0.040 0.000 3.387 161 R HN 1.483 nan 8.270 nan 0.000 0.484 162 L N 5.495 126.606 121.223 -0.187 0.000 2.363 162 L HA 0.095 4.436 4.340 0.002 0.000 0.286 162 L C 0.969 177.655 176.870 -0.306 0.000 1.106 162 L CA 0.121 54.657 54.840 -0.507 0.000 0.859 162 L CB 0.761 42.540 42.059 -0.467 0.000 1.223 162 L HN 0.578 nan 8.230 nan 0.000 0.446 163 L N 2.652 123.701 121.223 -0.289 0.000 2.201 163 L HA -0.006 4.335 4.340 0.002 0.000 0.212 163 L C 0.741 177.517 176.870 -0.156 0.000 1.105 163 L CA 0.924 55.663 54.840 -0.168 0.000 0.775 163 L CB -0.752 41.232 42.059 -0.125 0.000 0.913 163 L HN 0.687 nan 8.230 nan 0.000 0.440 164 D N -0.358 119.918 120.400 -0.207 0.000 2.342 164 D HA -0.025 4.615 4.640 0.002 0.000 0.260 164 D C 0.786 177.015 176.300 -0.119 0.000 1.278 164 D CA 0.080 53.990 54.000 -0.150 0.000 0.910 164 D CB 0.612 41.316 40.800 -0.161 0.000 1.079 164 D HN 0.036 nan 8.370 nan 0.000 0.496 165 D N 3.114 123.465 120.400 -0.081 0.000 2.178 165 D HA -0.174 4.467 4.640 0.002 0.000 0.201 165 D C 1.689 177.960 176.300 -0.050 0.000 0.980 165 D CA 0.793 54.757 54.000 -0.060 0.000 0.842 165 D CB 0.092 40.866 40.800 -0.044 0.000 0.948 165 D HN 0.533 nan 8.370 nan 0.000 0.472 166 K N 0.915 121.286 120.400 -0.047 0.000 1.991 166 K HA -0.145 4.176 4.320 0.002 0.000 0.212 166 K C 1.999 178.581 176.600 -0.031 0.000 1.049 166 K CA 1.511 57.779 56.287 -0.032 0.000 0.932 166 K CB -0.165 32.319 32.500 -0.027 0.000 0.717 166 K HN 0.046 nan 8.250 nan 0.000 0.441 167 A N 1.648 124.440 122.820 -0.046 0.000 1.978 167 A HA -0.155 4.166 4.320 0.002 0.000 0.220 167 A C 2.147 179.711 177.584 -0.033 0.000 1.170 167 A CA 1.308 53.323 52.037 -0.038 0.000 0.636 167 A CB -0.463 18.498 19.000 -0.066 0.000 0.810 167 A HN 0.376 nan 8.150 nan 0.000 0.448 168 R N -0.409 120.062 120.500 -0.049 0.000 2.070 168 R HA -0.152 4.189 4.340 0.002 0.000 0.233 168 R C 2.135 178.425 176.300 -0.016 0.000 1.137 168 R CA 1.675 57.754 56.100 -0.036 0.000 0.945 168 R CB -0.399 29.875 30.300 -0.044 0.000 0.845 168 R HN 0.694 nan 8.270 nan 0.000 0.430 169 E N 0.668 120.858 120.200 -0.016 0.000 2.070 169 E HA -0.221 4.130 4.350 0.002 0.000 0.197 169 E C 2.133 178.733 176.600 0.000 0.000 1.004 169 E CA 1.310 57.705 56.400 -0.007 0.000 0.805 169 E CB -0.198 29.498 29.700 -0.007 0.000 0.744 169 E HN 0.300 nan 8.360 nan 0.000 0.451 170 L N 0.779 122.003 121.223 0.002 0.000 2.017 170 L HA -0.211 4.130 4.340 0.002 0.000 0.208 170 L C 2.473 179.353 176.870 0.017 0.000 1.073 170 L CA 0.608 55.455 54.840 0.011 0.000 0.745 170 L CB -0.511 41.557 42.059 0.015 0.000 0.894 170 L HN 0.181 nan 8.230 nan 0.000 0.432 171 I N 0.036 120.616 120.570 0.017 0.000 2.127 171 I HA -0.319 3.852 4.170 0.002 0.000 0.241 171 I C 2.622 178.751 176.117 0.020 0.000 1.075 171 I CA 1.679 62.994 61.300 0.025 0.000 1.334 171 I CB -1.368 36.647 38.000 0.025 0.000 1.040 171 I HN 0.408 nan 8.210 nan 0.000 0.405 172 Q N 0.425 120.232 119.800 0.012 0.000 2.014 172 Q HA -0.276 4.065 4.340 0.002 0.000 0.207 172 Q C 2.297 178.304 176.000 0.012 0.000 0.993 172 Q CA 1.923 57.732 55.803 0.010 0.000 0.850 172 Q CB -0.325 28.416 28.738 0.005 0.000 0.916 172 Q HN 0.592 nan 8.270 nan 0.000 0.417 173 Q N 0.343 120.150 119.800 0.011 0.000 2.096 173 Q HA -0.255 4.086 4.340 0.002 0.000 0.204 173 Q C 2.178 178.188 176.000 0.017 0.000 0.982 173 Q CA 1.569 57.380 55.803 0.012 0.000 0.850 173 Q CB -0.138 28.607 28.738 0.012 0.000 0.901 173 Q HN 0.394 nan 8.270 nan 0.000 0.422 174 Q N 0.508 120.321 119.800 0.022 0.000 2.084 174 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 174 Q C 2.029 178.046 176.000 0.027 0.000 0.978 174 Q CA 1.007 56.827 55.803 0.028 0.000 0.844 174 Q CB 0.014 28.773 28.738 0.035 0.000 0.898 174 Q HN 0.392 nan 8.270 nan 0.000 0.426 175 L N 0.292 121.529 121.223 0.024 0.000 2.141 175 L HA -0.193 4.148 4.340 0.002 0.000 0.209 175 L C 2.693 179.573 176.870 0.017 0.000 1.094 175 L CA 1.285 56.138 54.840 0.021 0.000 0.763 175 L CB -0.444 41.626 42.059 0.018 0.000 0.908 175 L HN 0.436 nan 8.230 nan 0.000 0.437 176 Q N 0.143 119.952 119.800 0.015 0.000 2.083 176 Q HA -0.188 4.153 4.340 0.002 0.000 0.198 176 Q C 2.301 178.309 176.000 0.014 0.000 0.969 176 Q CA 1.554 57.364 55.803 0.012 0.000 0.838 176 Q CB 0.001 28.745 28.738 0.010 0.000 0.900 176 Q HN 0.480 nan 8.270 nan 0.000 0.436 177 A N 1.272 124.101 122.820 0.016 0.000 1.908 177 A HA -0.186 4.135 4.320 0.002 0.000 0.218 177 A C 2.090 179.686 177.584 0.020 0.000 1.181 177 A CA 1.159 53.206 52.037 0.017 0.000 0.627 177 A CB -0.884 18.127 19.000 0.020 0.000 0.818 177 A HN 0.513 nan 8.150 nan 0.000 0.445 178 L N -0.846 120.392 121.223 0.025 0.000 2.042 178 L HA -0.288 4.053 4.340 0.002 0.000 0.210 178 L C 2.925 179.809 176.870 0.023 0.000 1.076 178 L CA 2.152 57.010 54.840 0.030 0.000 0.749 178 L CB -0.356 41.722 42.059 0.032 0.000 0.893 178 L HN 0.630 nan 8.230 nan 0.000 0.432 179 Q N -0.365 119.446 119.800 0.017 0.000 2.135 179 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 179 Q C 0.891 176.898 176.000 0.012 0.000 0.981 179 Q CA 0.907 56.718 55.803 0.013 0.000 0.856 179 Q CB 0.084 28.828 28.738 0.010 0.000 0.902 179 Q HN 0.268 nan 8.270 nan 0.000 0.425 180 L N 0.000 121.230 121.223 0.011 0.000 2.949 180 L HA 0.000 4.341 4.340 0.002 0.000 0.249 180 L CA 0.000 54.845 54.840 0.008 0.000 0.813 180 L CB 0.000 42.063 42.059 0.007 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502