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 3ex8_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMEEYYMKLA LDLAKQGEGQ TESNPLVGAV VVKDGQIVGM GAHLKYGEAH DATA SEQUENCE AEVHAIHMAG AHAEGADIYV TLEPCSHYGK TPPCAELIIN SGIKRVFVAM DATA SEQUENCE RDPNPLVAGR GISMMKEAGI EVREGILADQ AERLNEKFLH FMRTGLPYVT DATA SEQUENCE LKAAASLDGK IATSTGDSKW ITSEAARQDA QQYRKTHQSI LVGVGTVKAD DATA SEQUENCE NPSLTCRLPN VTKQPVRVIL DTVLSIPEDA KVICDQIAPT WIFTTARADE DATA SEQUENCE EKKKRLSAFG VNIFTLETER IQIPDVLKIL AEEGIMSVYV EGGSAVHGSF DATA SEQUENCE VKEGCFQEII FYFAPKLIGG THAPSLISGE GFQSMKDVPL LQFTDITQIG DATA SEQUENCE RDIKLTAKPT 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.551 174.600 -0.082 0.000 1.055 0 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 0 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 1 M N 3.000 122.540 119.600 -0.099 0.000 2.229 1 M HA 0.162 4.642 4.480 -0.000 0.000 0.264 1 M C 1.538 177.690 176.300 -0.247 0.000 1.063 1 M CA 1.765 56.947 55.300 -0.196 0.000 1.114 1 M CB -0.423 32.114 32.600 -0.105 0.000 1.387 1 M HN 0.352 nan 8.290 nan 0.000 0.420 2 E N -0.144 119.994 120.200 -0.103 0.000 2.028 2 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 2 E C 1.976 178.469 176.600 -0.178 0.000 0.988 2 E CA 1.595 57.927 56.400 -0.114 0.000 0.799 2 E CB -0.726 28.917 29.700 -0.095 0.000 0.755 2 E HN 0.636 nan 8.360 nan 0.000 0.447 3 E N 0.120 120.256 120.200 -0.106 0.000 2.160 3 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 3 E C 1.905 178.419 176.600 -0.145 0.000 0.991 3 E CA 0.822 57.170 56.400 -0.086 0.000 0.810 3 E CB -0.248 29.431 29.700 -0.036 0.000 0.742 3 E HN 0.231 nan 8.360 nan 0.000 0.466 4 Y N 0.096 120.200 120.300 -0.327 0.000 2.145 4 Y HA -0.299 4.251 4.550 -0.000 0.000 0.286 4 Y C 1.677 177.339 175.900 -0.398 0.000 1.145 4 Y CA 1.591 59.457 58.100 -0.389 0.000 1.148 4 Y CB -0.438 37.693 38.460 -0.549 0.000 0.981 4 Y HN 0.059 nan 8.280 nan 0.000 0.507 5 Y N -1.029 118.911 120.300 -0.600 0.000 2.224 5 Y HA -0.245 4.305 4.550 -0.000 0.000 0.289 5 Y C 2.580 178.087 175.900 -0.656 0.000 1.146 5 Y CA 1.664 59.259 58.100 -0.843 0.000 1.182 5 Y CB -1.007 36.599 38.460 -1.422 0.000 0.983 5 Y HN 0.262 nan 8.280 nan 0.000 0.524 6 M N 0.178 119.575 119.600 -0.338 0.000 2.175 6 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 6 M C 2.082 178.308 176.300 -0.123 0.000 1.063 6 M CA 1.579 56.822 55.300 -0.094 0.000 1.119 6 M CB -0.344 32.270 32.600 0.022 0.000 1.377 6 M HN -0.119 nan 8.290 nan 0.000 0.415 7 K N 0.123 120.403 120.400 -0.199 0.000 2.009 7 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 7 K C 1.990 178.468 176.600 -0.203 0.000 1.049 7 K CA 1.597 57.777 56.287 -0.177 0.000 0.929 7 K CB -1.011 31.374 32.500 -0.192 0.000 0.714 7 K HN 0.395 nan 8.250 nan 0.000 0.440 8 L N 1.169 122.189 121.223 -0.338 0.000 1.971 8 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 8 L C 2.324 179.112 176.870 -0.137 0.000 1.072 8 L CA 2.491 57.168 54.840 -0.272 0.000 0.758 8 L CB -1.181 40.668 42.059 -0.350 0.000 0.889 8 L HN 0.237 nan 8.230 nan 0.000 0.433 9 A N -0.389 122.366 122.820 -0.107 0.000 1.881 9 A HA -0.286 4.033 4.320 -0.000 0.000 0.219 9 A C 2.308 179.876 177.584 -0.027 0.000 1.215 9 A CA 2.579 54.598 52.037 -0.029 0.000 0.648 9 A CB -1.270 17.746 19.000 0.026 0.000 0.832 9 A HN 0.550 nan 8.150 nan 0.000 0.455 10 L N -0.754 120.447 121.223 -0.037 0.000 2.043 10 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 10 L C 2.119 178.967 176.870 -0.037 0.000 1.075 10 L CA 1.670 56.492 54.840 -0.030 0.000 0.752 10 L CB -0.661 41.379 42.059 -0.032 0.000 0.891 10 L HN 0.333 nan 8.230 nan 0.000 0.432 11 D N -0.301 120.067 120.400 -0.053 0.000 2.183 11 D HA -0.091 4.548 4.640 -0.000 0.000 0.203 11 D C 2.355 178.633 176.300 -0.036 0.000 0.969 11 D CA 0.980 54.952 54.000 -0.048 0.000 0.842 11 D CB -0.018 40.746 40.800 -0.060 0.000 0.957 11 D HN 0.258 nan 8.370 nan 0.000 0.484 12 L N 0.554 121.758 121.223 -0.033 0.000 2.072 12 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 12 L C 2.533 179.399 176.870 -0.007 0.000 1.079 12 L CA 1.003 55.833 54.840 -0.016 0.000 0.752 12 L CB -0.440 41.616 42.059 -0.005 0.000 0.906 12 L HN -0.058 nan 8.230 nan 0.000 0.436 13 A N 0.472 123.289 122.820 -0.005 0.000 1.903 13 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 13 A C 2.291 179.867 177.584 -0.013 0.000 1.191 13 A CA 2.166 54.202 52.037 -0.002 0.000 0.638 13 A CB -0.556 18.436 19.000 -0.013 0.000 0.823 13 A HN 0.360 nan 8.150 nan 0.000 0.451 14 K N -0.601 119.785 120.400 -0.023 0.000 2.228 14 K HA -0.194 4.125 4.320 -0.000 0.000 0.205 14 K C 1.813 178.396 176.600 -0.028 0.000 1.045 14 K CA 1.371 57.641 56.287 -0.030 0.000 0.931 14 K CB -0.172 32.309 32.500 -0.033 0.000 0.727 14 K HN 0.474 nan 8.250 nan 0.000 0.458 15 Q N -0.557 119.229 119.800 -0.023 0.000 2.500 15 Q HA -0.059 4.281 4.340 -0.000 0.000 0.213 15 Q C 1.895 177.879 176.000 -0.026 0.000 0.974 15 Q CA 1.164 56.952 55.803 -0.025 0.000 0.918 15 Q CB -0.213 28.511 28.738 -0.023 0.000 0.980 15 Q HN 0.478 nan 8.270 nan 0.000 0.505 16 G N 0.228 109.014 108.800 -0.023 0.000 2.838 16 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.210 16 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.210 16 G C 1.244 176.126 174.900 -0.029 0.000 1.153 16 G CA 0.361 45.444 45.100 -0.028 0.000 0.778 16 G HN 0.312 nan 8.290 nan 0.000 0.539 17 E N 1.255 121.435 120.200 -0.033 0.000 2.196 17 E HA -0.208 4.142 4.350 -0.000 0.000 0.222 17 E C 2.330 178.906 176.600 -0.040 0.000 1.072 17 E CA 2.155 58.530 56.400 -0.041 0.000 0.902 17 E CB -0.934 28.738 29.700 -0.046 0.000 0.780 17 E HN 0.262 nan 8.360 nan 0.000 0.467 18 G N -0.236 108.542 108.800 -0.036 0.000 2.941 18 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.206 18 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.206 18 G C 0.413 175.298 174.900 -0.025 0.000 1.403 18 G CA 0.833 45.913 45.100 -0.033 0.000 0.805 18 G HN 0.395 nan 8.290 nan 0.000 0.689 19 Q N 0.600 120.389 119.800 -0.019 0.000 2.341 19 Q HA 0.406 4.746 4.340 -0.000 0.000 0.268 19 Q C -0.287 175.719 176.000 0.010 0.000 1.013 19 Q CA 0.309 56.110 55.803 -0.003 0.000 0.798 19 Q CB 1.452 30.191 28.738 0.002 0.000 1.253 19 Q HN 0.467 nan 8.270 nan 0.000 0.457 20 T N -0.310 114.276 114.554 0.052 0.000 3.252 20 T HA 0.191 4.541 4.350 -0.000 0.000 0.295 20 T C 0.319 175.157 174.700 0.229 0.000 0.897 20 T CA 0.336 62.512 62.100 0.126 0.000 0.905 20 T CB 0.277 69.216 68.868 0.117 0.000 1.202 20 T HN 0.691 nan 8.240 nan 0.000 0.592 21 E N 1.412 121.674 120.200 0.104 0.000 3.287 21 E HA -0.290 4.060 4.350 -0.000 0.000 0.405 21 E C 0.783 177.433 176.600 0.083 0.000 1.541 21 E CA 1.514 57.930 56.400 0.027 0.000 1.405 21 E CB -1.687 27.916 29.700 -0.161 0.000 1.576 21 E HN 0.324 nan 8.360 nan 0.000 0.474 22 S N 1.125 116.898 115.700 0.122 0.000 2.522 22 S HA 0.016 4.486 4.470 -0.000 0.000 0.227 22 S C 0.244 175.039 174.600 0.326 0.000 0.986 22 S CA 0.262 58.584 58.200 0.202 0.000 0.929 22 S CB -0.206 63.097 63.200 0.171 0.000 0.769 22 S HN 0.203 nan 8.310 nan 0.000 0.529 23 N N 2.885 121.765 118.700 0.299 0.000 2.483 23 N HA 0.172 4.912 4.740 -0.000 0.000 0.264 23 N C -2.493 172.941 175.510 -0.126 0.000 1.197 23 N CA -1.021 52.108 53.050 0.131 0.000 0.927 23 N CB 0.320 38.971 38.487 0.273 0.000 1.065 23 N HN 0.197 nan 8.380 nan 0.000 0.461 24 P HA 0.099 nan 4.420 nan 0.000 0.276 24 P C -0.654 176.464 177.300 -0.303 0.000 1.244 24 P CA -0.533 62.126 63.100 -0.734 0.000 0.801 24 P CB 0.751 31.610 31.700 -1.402 0.000 1.006 25 L N 2.218 123.321 121.223 -0.200 0.000 2.410 25 L HA 0.195 4.535 4.340 -0.000 0.000 0.273 25 L C 0.400 177.216 176.870 -0.089 0.000 1.152 25 L CA 0.192 54.982 54.840 -0.085 0.000 0.855 25 L CB 0.069 42.089 42.059 -0.066 0.000 1.129 25 L HN 0.152 nan 8.230 nan 0.000 0.463 26 V N 2.150 122.046 119.914 -0.030 0.000 2.841 26 V HA 0.888 5.008 4.120 -0.000 0.000 0.310 26 V C 0.232 176.337 176.094 0.018 0.000 1.090 26 V CA -0.709 61.570 62.300 -0.036 0.000 0.930 26 V CB 1.933 33.698 31.823 -0.097 0.000 1.014 26 V HN 0.847 nan 8.190 nan 0.000 0.425 27 G N 1.545 110.354 108.800 0.016 0.000 2.533 27 G HA2 0.924 4.884 3.960 -0.000 0.000 0.304 27 G HA3 0.924 4.884 3.960 -0.000 0.000 0.304 27 G C -1.147 173.785 174.900 0.054 0.000 1.263 27 G CA -0.341 44.781 45.100 0.037 0.000 0.964 27 G HN 1.320 nan 8.290 nan 0.000 0.479 28 A N -0.519 122.343 122.820 0.070 0.000 2.540 28 A HA 0.784 5.104 4.320 -0.000 0.000 0.297 28 A C -1.135 176.504 177.584 0.092 0.000 1.056 28 A CA -0.235 51.857 52.037 0.092 0.000 0.700 28 A CB 1.748 20.800 19.000 0.088 0.000 1.280 28 A HN 2.244 nan 8.150 nan 0.000 0.398 29 V N 1.130 121.119 119.914 0.124 0.000 2.760 29 V HA 0.844 4.964 4.120 -0.000 0.000 0.309 29 V C -1.350 174.821 176.094 0.127 0.000 1.077 29 V CA -0.540 61.815 62.300 0.091 0.000 0.910 29 V CB 1.649 33.486 31.823 0.023 0.000 1.008 29 V HN 1.012 nan 8.190 nan 0.000 0.424 30 V N 6.180 126.132 119.914 0.063 0.000 2.459 30 V HA 0.735 4.855 4.120 -0.000 0.000 0.295 30 V C -0.068 176.012 176.094 -0.022 0.000 1.029 30 V CA -0.164 62.167 62.300 0.050 0.000 0.874 30 V CB 1.581 33.436 31.823 0.054 0.000 0.985 30 V HN 1.249 nan 8.190 nan 0.000 0.438 31 V N 4.196 124.083 119.914 -0.045 0.000 2.577 31 V HA 0.853 4.973 4.120 -0.000 0.000 0.303 31 V C -0.890 175.178 176.094 -0.044 0.000 1.042 31 V CA -0.726 61.497 62.300 -0.129 0.000 0.872 31 V CB 1.849 33.418 31.823 -0.423 0.000 0.998 31 V HN 0.873 nan 8.190 nan 0.000 0.423 32 K N 4.531 124.907 120.400 -0.041 0.000 2.358 32 K HA 0.550 4.870 4.320 -0.000 0.000 0.260 32 K C -0.299 176.290 176.600 -0.018 0.000 0.956 32 K CA 0.153 56.434 56.287 -0.011 0.000 0.834 32 K CB 1.004 33.507 32.500 0.004 0.000 1.102 32 K HN 0.831 nan 8.250 nan 0.000 0.431 33 D N 4.043 124.451 120.400 0.013 0.000 2.697 33 D HA -0.187 4.453 4.640 -0.000 0.000 0.238 33 D C 0.530 176.844 176.300 0.023 0.000 1.152 33 D CA 1.749 55.761 54.000 0.020 0.000 0.666 33 D CB -1.300 39.506 40.800 0.010 0.000 1.037 33 D HN 1.070 nan 8.370 nan 0.000 0.423 34 G N -0.152 108.675 108.800 0.045 0.000 2.168 34 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.257 34 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.257 34 G C 0.114 175.057 174.900 0.072 0.000 0.997 34 G CA 0.770 45.919 45.100 0.082 0.000 0.708 34 G HN 0.551 nan 8.290 nan 0.000 0.520 35 Q N -0.442 119.363 119.800 0.008 0.000 2.353 35 Q HA 0.588 4.928 4.340 -0.000 0.000 0.268 35 Q C 0.026 175.998 176.000 -0.047 0.000 1.045 35 Q CA -1.182 54.616 55.803 -0.009 0.000 0.811 35 Q CB 2.014 30.714 28.738 -0.062 0.000 1.305 35 Q HN 0.171 nan 8.270 nan 0.000 0.447 36 I N 3.033 123.601 120.570 -0.004 0.000 2.533 36 I HA -0.038 4.132 4.170 -0.000 0.000 0.284 36 I C 1.037 177.137 176.117 -0.029 0.000 1.109 36 I CA 0.477 61.763 61.300 -0.024 0.000 1.412 36 I CB 0.926 38.958 38.000 0.054 0.000 1.396 36 I HN 0.628 nan 8.210 nan 0.000 0.543 37 V N 2.951 122.850 119.914 -0.026 0.000 3.398 37 V HA 0.616 4.736 4.120 -0.000 0.000 0.298 37 V C 0.431 176.559 176.094 0.058 0.000 1.496 37 V CA 0.117 62.420 62.300 0.004 0.000 1.044 37 V CB 0.509 32.322 31.823 -0.017 0.000 0.880 37 V HN 0.776 nan 8.190 nan 0.000 0.443 38 G N 0.712 109.540 108.800 0.046 0.000 2.761 38 G HA2 0.678 4.638 3.960 -0.000 0.000 0.296 38 G HA3 0.678 4.638 3.960 -0.000 0.000 0.296 38 G C -1.485 173.450 174.900 0.059 0.000 1.416 38 G CA -0.641 44.499 45.100 0.067 0.000 1.105 38 G HN 0.117 nan 8.290 nan 0.000 0.565 39 M N 1.218 120.856 119.600 0.062 0.000 2.393 39 M HA 0.734 5.214 4.480 -0.000 0.000 0.299 39 M C 0.107 176.451 176.300 0.074 0.000 1.103 39 M CA -0.522 54.810 55.300 0.054 0.000 0.910 39 M CB 2.861 35.479 32.600 0.030 0.000 1.659 39 M HN 0.808 nan 8.290 nan 0.000 0.445 40 G N 1.187 110.040 108.800 0.088 0.000 2.677 40 G HA2 0.911 4.871 3.960 -0.000 0.000 0.291 40 G HA3 0.911 4.871 3.960 -0.000 0.000 0.291 40 G C -2.325 172.650 174.900 0.125 0.000 1.435 40 G CA -0.589 44.594 45.100 0.138 0.000 0.826 40 G HN 0.919 nan 8.290 nan 0.000 0.491 41 A N -0.178 122.747 122.820 0.176 0.000 2.604 41 A HA 0.657 4.977 4.320 -0.000 0.000 0.295 41 A C -1.465 176.250 177.584 0.218 0.000 1.067 41 A CA -0.772 51.349 52.037 0.141 0.000 0.683 41 A CB 1.405 20.448 19.000 0.073 0.000 1.281 41 A HN 1.315 nan 8.150 nan 0.000 0.407 42 H N 1.548 120.654 119.070 0.059 0.000 2.944 42 H HA 0.526 5.082 4.556 -0.000 0.000 0.278 42 H C 0.298 175.666 175.328 0.066 0.000 1.083 42 H CA -0.007 56.077 56.048 0.059 0.000 1.479 42 H CB 0.320 30.076 29.762 -0.011 0.000 1.486 42 H HN 0.465 nan 8.280 nan 0.000 0.493 43 L N 3.299 124.413 121.223 -0.181 0.000 2.388 43 L HA 0.236 4.576 4.340 -0.000 0.000 0.209 43 L C 0.498 177.230 176.870 -0.230 0.000 1.061 43 L CA 0.389 55.140 54.840 -0.149 0.000 0.834 43 L CB 0.052 42.094 42.059 -0.029 0.000 1.029 43 L HN 0.377 nan 8.230 nan 0.000 0.473 44 K N -0.157 120.036 120.400 -0.345 0.000 2.422 44 K HA 0.275 4.595 4.320 -0.000 0.000 0.251 44 K C -1.372 175.111 176.600 -0.195 0.000 0.933 44 K CA -0.830 55.346 56.287 -0.185 0.000 0.798 44 K CB 2.357 34.823 32.500 -0.056 0.000 1.238 44 K HN -0.233 nan 8.250 nan 0.000 0.428 45 Y N 0.629 120.890 120.300 -0.065 0.000 2.610 45 Y HA 0.128 4.677 4.550 -0.000 0.000 0.332 45 Y C 1.318 177.285 175.900 0.112 0.000 1.201 45 Y CA 2.108 60.262 58.100 0.090 0.000 1.465 45 Y CB 0.344 38.851 38.460 0.078 0.000 1.283 45 Y HN 0.994 nan 8.280 nan 0.000 0.563 46 G N 3.518 111.882 108.800 -0.727 0.000 2.189 46 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.267 46 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.267 46 G C 0.141 174.961 174.900 -0.135 0.000 0.975 46 G CA 0.575 45.392 45.100 -0.472 0.000 0.644 46 G HN 0.659 nan 8.290 nan 0.000 0.537 47 E N -0.034 120.152 120.200 -0.024 0.000 2.285 47 E HA 0.685 5.035 4.350 -0.000 0.000 0.254 47 E C 0.904 177.528 176.600 0.039 0.000 1.011 47 E CA -0.704 55.689 56.400 -0.011 0.000 0.873 47 E CB 0.900 30.592 29.700 -0.013 0.000 1.229 47 E HN 0.774 nan 8.360 nan 0.000 0.422 48 A N 0.763 123.531 122.820 -0.087 0.000 2.632 48 A HA -0.112 4.208 4.320 -0.000 0.000 0.229 48 A C -0.458 177.133 177.584 0.011 0.000 1.047 48 A CA 0.896 52.799 52.037 -0.224 0.000 0.754 48 A CB -0.396 18.274 19.000 -0.549 0.000 0.969 48 A HN 0.550 nan 8.150 nan 0.000 0.509 49 H N 0.416 119.412 119.070 -0.124 0.000 2.495 49 H HA 0.396 4.952 4.556 -0.000 0.000 0.350 49 H C 1.581 176.870 175.328 -0.066 0.000 1.202 49 H CA -0.384 55.624 56.048 -0.066 0.000 1.322 49 H CB 1.239 30.922 29.762 -0.131 0.000 1.544 49 H HN 0.812 nan 8.280 nan 0.000 0.565 50 A N 1.864 124.770 122.820 0.144 0.000 1.948 50 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 50 A C 1.944 179.594 177.584 0.109 0.000 1.177 50 A CA 2.001 54.118 52.037 0.133 0.000 0.636 50 A CB -0.450 18.608 19.000 0.097 0.000 0.815 50 A HN 0.800 nan 8.150 nan 0.000 0.449 51 E N -0.502 119.746 120.200 0.081 0.000 2.150 51 E HA -0.057 4.292 4.350 -0.000 0.000 0.193 51 E C 1.926 178.566 176.600 0.066 0.000 0.985 51 E CA 1.006 57.449 56.400 0.071 0.000 0.814 51 E CB -0.344 29.387 29.700 0.052 0.000 0.752 51 E HN 0.390 nan 8.360 nan 0.000 0.466 52 V N 0.643 120.571 119.914 0.024 0.000 2.237 52 V HA -0.311 3.809 4.120 -0.000 0.000 0.245 52 V C 1.883 178.032 176.094 0.093 0.000 1.046 52 V CA 2.226 64.526 62.300 0.001 0.000 1.007 52 V CB -0.723 31.026 31.823 -0.123 0.000 0.638 52 V HN 0.378 nan 8.190 nan 0.000 0.445 53 H N -0.088 119.024 119.070 0.069 0.000 2.319 53 H HA -0.193 4.363 4.556 -0.000 0.000 0.297 53 H C 2.318 177.704 175.328 0.095 0.000 1.097 53 H CA 1.417 57.501 56.048 0.059 0.000 1.285 53 H CB -0.149 29.638 29.762 0.042 0.000 1.368 53 H HN 0.474 nan 8.280 nan 0.000 0.495 54 A N 0.839 123.792 122.820 0.221 0.000 1.877 54 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 54 A C 2.394 180.057 177.584 0.133 0.000 1.186 54 A CA 1.403 53.531 52.037 0.151 0.000 0.620 54 A CB -0.609 18.462 19.000 0.118 0.000 0.822 54 A HN 0.334 nan 8.150 nan 0.000 0.443 55 I N -1.163 119.479 120.570 0.121 0.000 2.394 55 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 55 I C 2.572 178.746 176.117 0.095 0.000 1.136 55 I CA 1.401 62.755 61.300 0.089 0.000 1.425 55 I CB -0.457 37.582 38.000 0.065 0.000 1.079 55 I HN 0.538 nan 8.210 nan 0.000 0.425 56 H N 1.381 120.484 119.070 0.056 0.000 2.326 56 H HA -0.195 4.361 4.556 -0.000 0.000 0.301 56 H C 2.194 177.550 175.328 0.048 0.000 1.081 56 H CA 1.835 57.912 56.048 0.049 0.000 1.334 56 H CB -0.134 29.667 29.762 0.065 0.000 1.385 56 H HN 0.279 nan 8.280 nan 0.000 0.504 57 M N 0.280 120.028 119.600 0.247 0.000 2.279 57 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 57 M C 2.116 178.470 176.300 0.090 0.000 1.062 57 M CA 1.610 57.014 55.300 0.174 0.000 1.099 57 M CB -0.136 32.555 32.600 0.151 0.000 1.394 57 M HN 0.327 nan 8.290 nan 0.000 0.426 58 A N 0.172 123.037 122.820 0.075 0.000 2.169 58 A HA 0.326 4.646 4.320 -0.000 0.000 0.212 58 A C 1.622 179.225 177.584 0.031 0.000 1.153 58 A CA 0.962 53.059 52.037 0.099 0.000 0.756 58 A CB -1.074 17.982 19.000 0.094 0.000 0.813 58 A HN 0.714 nan 8.150 nan 0.000 0.471 59 G N -0.340 108.415 108.800 -0.074 0.000 2.672 59 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.324 59 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.324 59 G C 1.360 176.171 174.900 -0.149 0.000 1.286 59 G CA 1.328 46.330 45.100 -0.163 0.000 1.004 59 G HN 1.514 nan 8.290 nan 0.000 0.548 60 A N -1.070 121.610 122.820 -0.233 0.000 2.238 60 A HA 0.252 4.572 4.320 -0.000 0.000 0.208 60 A C 1.759 179.243 177.584 -0.167 0.000 1.177 60 A CA 1.638 53.556 52.037 -0.197 0.000 0.804 60 A CB -0.428 18.447 19.000 -0.209 0.000 0.823 60 A HN 0.691 nan 8.150 nan 0.000 0.482 61 H N -0.527 118.532 119.070 -0.018 0.000 2.529 61 H HA 0.127 4.683 4.556 -0.000 0.000 0.277 61 H C 2.323 177.647 175.328 -0.007 0.000 0.999 61 H CA 0.802 56.844 56.048 -0.009 0.000 1.256 61 H CB -0.254 29.505 29.762 -0.005 0.000 1.402 61 H HN 0.542 nan 8.280 nan 0.000 0.566 62 A N 1.177 124.043 122.820 0.077 0.000 1.972 62 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 62 A C 1.352 178.955 177.584 0.031 0.000 1.169 62 A CA 0.453 52.517 52.037 0.046 0.000 0.635 62 A CB -0.434 18.578 19.000 0.019 0.000 0.810 62 A HN 0.424 nan 8.150 nan 0.000 0.446 63 E N -0.450 119.763 120.200 0.021 0.000 2.498 63 E HA 0.315 4.665 4.350 -0.000 0.000 0.252 63 E C 1.074 177.688 176.600 0.023 0.000 1.025 63 E CA 0.669 57.076 56.400 0.013 0.000 0.938 63 E CB -0.307 29.394 29.700 0.002 0.000 0.947 63 E HN 0.741 nan 8.360 nan 0.000 0.478 64 G N 2.619 111.427 108.800 0.014 0.000 2.153 64 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 64 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 64 G C 0.293 175.205 174.900 0.021 0.000 0.994 64 G CA 0.218 45.327 45.100 0.015 0.000 0.698 64 G HN 0.815 nan 8.290 nan 0.000 0.521 65 A N -0.923 121.911 122.820 0.023 0.000 2.298 65 A HA 0.772 5.092 4.320 -0.000 0.000 0.302 65 A C -0.016 177.578 177.584 0.015 0.000 1.177 65 A CA -0.115 51.938 52.037 0.027 0.000 0.912 65 A CB 0.777 19.800 19.000 0.038 0.000 1.331 65 A HN 0.184 nan 8.150 nan 0.000 0.504 66 D N -0.706 119.710 120.400 0.027 0.000 2.350 66 D HA 0.634 5.274 4.640 -0.000 0.000 0.238 66 D C -1.090 175.212 176.300 0.003 0.000 0.989 66 D CA 0.113 54.123 54.000 0.016 0.000 0.921 66 D CB 2.026 42.891 40.800 0.108 0.000 1.297 66 D HN 0.447 nan 8.370 nan 0.000 0.490 67 I N 0.993 121.522 120.570 -0.068 0.000 2.656 67 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 67 I C -1.697 174.381 176.117 -0.065 0.000 1.144 67 I CA -0.788 60.515 61.300 0.005 0.000 1.038 67 I CB 1.387 39.398 38.000 0.019 0.000 1.244 67 I HN 0.205 nan 8.210 nan 0.000 0.420 68 Y N 6.427 126.792 120.300 0.108 0.000 2.328 68 Y HA 0.546 5.096 4.550 -0.000 0.000 0.337 68 Y C -0.139 175.807 175.900 0.077 0.000 0.966 68 Y CA -0.866 57.313 58.100 0.132 0.000 1.136 68 Y CB 1.748 40.252 38.460 0.074 0.000 1.170 68 Y HN 0.274 nan 8.280 nan 0.000 0.470 69 V N -0.492 119.531 119.914 0.181 0.000 2.604 69 V HA 0.471 4.591 4.120 -0.000 0.000 0.305 69 V C 0.616 176.766 176.094 0.094 0.000 1.043 69 V CA -0.548 61.815 62.300 0.106 0.000 0.888 69 V CB 1.448 33.303 31.823 0.054 0.000 0.995 69 V HN 0.841 nan 8.190 nan 0.000 0.429 70 T N 1.695 116.285 114.554 0.060 0.000 3.085 70 T HA 0.268 4.618 4.350 -0.000 0.000 0.263 70 T C 0.402 175.115 174.700 0.021 0.000 1.127 70 T CA 0.663 62.788 62.100 0.042 0.000 1.103 70 T CB -0.150 68.728 68.868 0.018 0.000 0.921 70 T HN 0.543 nan 8.240 nan 0.000 0.510 71 L N 0.293 121.519 121.223 0.005 0.000 2.415 71 L HA 0.465 4.805 4.340 -0.000 0.000 0.256 71 L C -0.680 176.184 176.870 -0.010 0.000 1.010 71 L CA -1.039 53.795 54.840 -0.011 0.000 0.826 71 L CB 2.836 44.861 42.059 -0.055 0.000 1.405 71 L HN 0.106 nan 8.230 nan 0.000 0.410 72 E N 2.940 123.137 120.200 -0.005 0.000 2.417 72 E HA 0.119 4.469 4.350 -0.000 0.000 0.261 72 E C -2.245 174.343 176.600 -0.020 0.000 1.000 72 E CA -1.295 55.102 56.400 -0.005 0.000 0.919 72 E CB 0.854 30.556 29.700 0.003 0.000 0.955 72 E HN 0.207 nan 8.360 nan 0.000 0.455 73 P HA -0.046 nan 4.420 nan 0.000 0.264 73 P C -0.475 176.821 177.300 -0.007 0.000 1.193 73 P CA -0.357 62.734 63.100 -0.016 0.000 0.763 73 P CB 0.140 31.834 31.700 -0.009 0.000 0.810 74 C N 1.763 121.068 119.300 0.008 0.000 2.665 74 C HA 0.284 4.744 4.460 -0.000 0.000 0.416 74 C C 1.181 176.194 174.990 0.038 0.000 1.305 74 C CA 0.371 59.428 59.018 0.065 0.000 1.903 74 C CB -0.763 27.088 27.740 0.185 0.000 2.704 74 C HN 0.647 nan 8.230 nan 0.000 0.629 75 S N 0.066 115.802 115.700 0.059 0.000 2.937 75 S HA 0.180 4.650 4.470 -0.000 0.000 0.252 75 S C 0.177 174.674 174.600 -0.173 0.000 1.022 75 S CA -0.349 57.807 58.200 -0.074 0.000 1.079 75 S CB -0.630 62.551 63.200 -0.032 0.000 1.035 75 S HN 1.077 nan 8.310 nan 0.000 0.594 76 H N 0.105 119.021 119.070 -0.257 0.000 2.499 76 H HA 0.509 5.065 4.556 -0.000 0.000 0.352 76 H C -1.547 173.515 175.328 -0.442 0.000 1.237 76 H CA -0.826 55.078 56.048 -0.241 0.000 1.343 76 H CB 0.189 29.913 29.762 -0.063 0.000 1.578 76 H HN 0.214 nan 8.280 nan 0.000 0.577 77 Y N 0.610 120.887 120.300 -0.038 0.000 2.491 77 Y HA 0.437 4.987 4.550 -0.000 0.000 0.334 77 Y C 0.859 176.701 175.900 -0.096 0.000 0.969 77 Y CA 0.082 58.116 58.100 -0.109 0.000 1.241 77 Y CB 1.280 39.719 38.460 -0.034 0.000 1.105 77 Y HN 0.916 nan 8.280 nan 0.000 0.503 78 G N 1.844 110.577 108.800 -0.112 0.000 3.175 78 G HA2 0.176 4.136 3.960 -0.000 0.000 0.153 78 G HA3 0.176 4.136 3.960 -0.000 0.000 0.153 78 G C 0.615 175.501 174.900 -0.024 0.000 1.216 78 G CA -0.596 44.480 45.100 -0.039 0.000 0.943 78 G HN 0.261 nan 8.290 nan 0.000 0.611 79 K N 0.115 120.495 120.400 -0.034 0.000 2.209 79 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 79 K C 1.097 177.672 176.600 -0.043 0.000 1.048 79 K CA 1.313 57.584 56.287 -0.027 0.000 0.940 79 K CB -0.561 31.924 32.500 -0.026 0.000 0.729 79 K HN 0.600 nan 8.250 nan 0.000 0.451 80 T N -0.814 113.690 114.554 -0.083 0.000 2.883 80 T HA 0.431 4.781 4.350 -0.000 0.000 0.296 80 T C -2.923 171.711 174.700 -0.110 0.000 1.117 80 T CA -2.042 60.008 62.100 -0.084 0.000 1.006 80 T CB 2.505 71.310 68.868 -0.105 0.000 1.191 80 T HN -0.182 nan 8.240 nan 0.000 0.508 81 P HA 0.272 nan 4.420 nan 0.000 0.268 81 P C -2.473 174.729 177.300 -0.163 0.000 1.205 81 P CA -0.954 62.098 63.100 -0.080 0.000 0.771 81 P CB -0.362 31.327 31.700 -0.018 0.000 0.858 82 P HA 0.056 nan 4.420 nan 0.000 0.272 82 P C 0.590 177.828 177.300 -0.103 0.000 1.240 82 P CA -0.276 62.687 63.100 -0.229 0.000 0.791 82 P CB 0.586 32.078 31.700 -0.346 0.000 0.978 83 C N 0.446 119.727 119.300 -0.032 0.000 2.432 83 C HA -0.019 4.440 4.460 -0.000 0.000 0.280 83 C C 2.896 177.877 174.990 -0.014 0.000 1.353 83 C CA 1.263 60.280 59.018 -0.001 0.000 1.766 83 C CB -1.931 25.838 27.740 0.049 0.000 1.924 83 C HN 0.648 nan 8.230 nan 0.000 0.509 84 A N 0.574 123.377 122.820 -0.028 0.000 1.968 84 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 84 A C 2.087 179.659 177.584 -0.020 0.000 1.169 84 A CA 1.761 53.783 52.037 -0.024 0.000 0.638 84 A CB -0.483 18.501 19.000 -0.027 0.000 0.812 84 A HN 0.673 nan 8.150 nan 0.000 0.446 85 E N -0.621 119.561 120.200 -0.029 0.000 2.072 85 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 85 E C 1.893 178.490 176.600 -0.005 0.000 0.982 85 E CA 0.753 57.149 56.400 -0.006 0.000 0.803 85 E CB -0.144 29.555 29.700 -0.001 0.000 0.755 85 E HN 0.324 nan 8.360 nan 0.000 0.453 86 L N 1.239 122.454 121.223 -0.015 0.000 2.012 86 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 86 L C 2.234 179.103 176.870 -0.002 0.000 1.073 86 L CA 1.653 56.489 54.840 -0.007 0.000 0.748 86 L CB -0.921 41.132 42.059 -0.009 0.000 0.891 86 L HN 0.370 nan 8.230 nan 0.000 0.431 87 I N -0.772 119.796 120.570 -0.004 0.000 2.127 87 I HA -0.372 3.798 4.170 -0.000 0.000 0.241 87 I C 2.502 178.614 176.117 -0.009 0.000 1.075 87 I CA 1.301 62.598 61.300 -0.005 0.000 1.334 87 I CB -0.208 37.785 38.000 -0.012 0.000 1.040 87 I HN 0.199 nan 8.210 nan 0.000 0.405 88 I N 0.930 121.495 120.570 -0.009 0.000 2.069 88 I HA -0.389 3.781 4.170 -0.000 0.000 0.237 88 I C 2.122 178.236 176.117 -0.004 0.000 1.053 88 I CA 2.177 63.472 61.300 -0.007 0.000 1.311 88 I CB -0.721 37.279 38.000 -0.000 0.000 1.030 88 I HN 0.314 nan 8.210 nan 0.000 0.398 89 N N 0.237 118.937 118.700 -0.000 0.000 2.258 89 N HA -0.207 4.532 4.740 -0.000 0.000 0.187 89 N C 1.712 177.219 175.510 -0.004 0.000 1.012 89 N CA 1.472 54.522 53.050 -0.000 0.000 0.870 89 N CB -0.135 38.353 38.487 0.003 0.000 0.977 89 N HN 0.405 nan 8.380 nan 0.000 0.434 90 S N -0.671 115.027 115.700 -0.004 0.000 2.603 90 S HA 0.166 4.636 4.470 -0.000 0.000 0.220 90 S C 1.480 176.076 174.600 -0.006 0.000 0.967 90 S CA 0.586 58.783 58.200 -0.006 0.000 0.920 90 S CB 0.298 63.498 63.200 -0.001 0.000 0.773 90 S HN 0.468 nan 8.310 nan 0.000 0.529 91 G N 0.841 109.637 108.800 -0.007 0.000 2.175 91 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 91 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 91 G C 0.063 174.959 174.900 -0.007 0.000 0.982 91 G CA -0.039 45.057 45.100 -0.006 0.000 0.641 91 G HN 0.586 nan 8.290 nan 0.000 0.527 92 I N 1.186 121.751 120.570 -0.009 0.000 2.741 92 I HA 0.018 4.188 4.170 -0.000 0.000 0.288 92 I C 1.754 177.853 176.117 -0.029 0.000 1.192 92 I CA 0.049 61.340 61.300 -0.015 0.000 1.426 92 I CB 0.683 38.671 38.000 -0.019 0.000 1.367 92 I HN -0.051 nan 8.210 nan 0.000 0.563 93 K N 5.610 125.991 120.400 -0.031 0.000 2.137 93 K HA 0.078 4.398 4.320 -0.000 0.000 0.202 93 K C 0.714 177.265 176.600 -0.081 0.000 1.052 93 K CA 0.943 57.205 56.287 -0.042 0.000 0.961 93 K CB -0.027 32.457 32.500 -0.025 0.000 0.741 93 K HN 0.563 nan 8.250 nan 0.000 0.452 94 R N 0.029 120.463 120.500 -0.111 0.000 2.626 94 R HA 0.348 4.688 4.340 -0.000 0.000 0.274 94 R C -1.709 174.420 176.300 -0.286 0.000 1.031 94 R CA -0.366 55.602 56.100 -0.219 0.000 0.898 94 R CB 1.837 31.980 30.300 -0.262 0.000 1.222 94 R HN -0.236 nan 8.270 nan 0.000 0.455 95 V N 4.595 124.293 119.914 -0.359 0.000 2.495 95 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 95 V C -0.968 174.842 176.094 -0.474 0.000 1.031 95 V CA -0.568 61.544 62.300 -0.313 0.000 0.871 95 V CB 1.566 33.290 31.823 -0.164 0.000 0.988 95 V HN 0.588 nan 8.190 nan 0.000 0.432 96 F N 3.894 123.680 119.950 -0.273 0.000 2.334 96 F HA 0.520 5.047 4.527 -0.000 0.000 0.367 96 F C 0.138 175.903 175.800 -0.059 0.000 1.115 96 F CA -0.591 57.295 58.000 -0.190 0.000 1.116 96 F CB 1.558 40.352 39.000 -0.344 0.000 1.230 96 F HN 0.183 nan 8.300 nan 0.000 0.484 97 V N 4.030 123.998 119.914 0.090 0.000 2.370 97 V HA 0.405 4.525 4.120 -0.000 0.000 0.283 97 V C 0.799 176.952 176.094 0.099 0.000 1.023 97 V CA -0.407 61.938 62.300 0.075 0.000 0.857 97 V CB 1.032 32.867 31.823 0.021 0.000 0.985 97 V HN 0.915 nan 8.190 nan 0.000 0.443 98 A N 5.625 128.505 122.820 0.101 0.000 1.873 98 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 98 A C 0.880 178.502 177.584 0.064 0.000 1.186 98 A CA 1.626 53.717 52.037 0.090 0.000 0.616 98 A CB -0.027 19.020 19.000 0.078 0.000 0.823 98 A HN 0.936 nan 8.150 nan 0.000 0.442 99 M N -2.541 117.089 119.600 0.051 0.000 2.520 99 M HA 0.627 5.107 4.480 -0.000 0.000 0.280 99 M C -0.996 175.326 176.300 0.036 0.000 1.232 99 M CA -0.807 54.519 55.300 0.044 0.000 0.892 99 M CB 1.684 34.312 32.600 0.046 0.000 1.728 99 M HN 0.026 nan 8.290 nan 0.000 0.475 100 R N 0.714 121.234 120.500 0.033 0.000 2.783 100 R HA 0.284 4.623 4.340 -0.000 0.000 0.276 100 R C -0.135 176.187 176.300 0.037 0.000 1.223 100 R CA -0.204 55.912 56.100 0.028 0.000 1.173 100 R CB 0.296 30.609 30.300 0.022 0.000 1.157 100 R HN 0.660 nan 8.270 nan 0.000 0.600 101 D N -0.179 120.240 120.400 0.033 0.000 2.372 101 D HA 0.023 4.663 4.640 -0.000 0.000 0.243 101 D C -1.688 174.645 176.300 0.055 0.000 1.121 101 D CA -1.452 52.576 54.000 0.047 0.000 0.898 101 D CB 1.311 42.130 40.800 0.032 0.000 1.202 101 D HN 0.169 nan 8.370 nan 0.000 0.428 102 P HA -0.079 nan 4.420 nan 0.000 0.214 102 P C 0.283 177.587 177.300 0.008 0.000 1.162 102 P CA 0.383 63.520 63.100 0.062 0.000 0.874 102 P CB 0.118 31.883 31.700 0.107 0.000 0.784 103 N N 1.085 119.787 118.700 0.002 0.000 2.418 103 N HA -0.037 4.703 4.740 -0.000 0.000 0.277 103 N C -1.371 174.129 175.510 -0.017 0.000 1.317 103 N CA -0.857 52.177 53.050 -0.027 0.000 0.922 103 N CB 0.274 38.748 38.487 -0.022 0.000 1.194 103 N HN 0.093 nan 8.380 nan 0.000 0.485 104 P HA -0.150 nan 4.420 nan 0.000 0.228 104 P C 1.270 178.562 177.300 -0.012 0.000 1.151 104 P CA 0.453 63.543 63.100 -0.017 0.000 0.770 104 P CB 0.412 32.097 31.700 -0.025 0.000 0.786 105 L N -0.661 120.553 121.223 -0.015 0.000 2.446 105 L HA 0.073 4.413 4.340 -0.000 0.000 0.219 105 L C 1.545 178.415 176.870 -0.000 0.000 1.116 105 L CA 1.013 55.848 54.840 -0.009 0.000 0.844 105 L CB -0.184 41.866 42.059 -0.014 0.000 0.970 105 L HN -0.136 nan 8.230 nan 0.000 0.457 106 V N -0.137 119.776 119.914 -0.001 0.000 3.484 106 V HA 0.320 4.440 4.120 -0.000 0.000 0.252 106 V C 1.373 177.473 176.094 0.009 0.000 1.282 106 V CA 0.406 62.709 62.300 0.005 0.000 1.104 106 V CB 0.163 31.984 31.823 -0.004 0.000 0.868 106 V HN 0.353 nan 8.190 nan 0.000 0.457 107 A N 0.890 123.715 122.820 0.009 0.000 2.584 107 A HA 0.359 4.678 4.320 -0.000 0.000 0.239 107 A C 1.761 179.351 177.584 0.010 0.000 1.043 107 A CA 1.187 53.230 52.037 0.012 0.000 0.756 107 A CB -0.785 18.221 19.000 0.011 0.000 0.963 107 A HN 1.535 nan 8.150 nan 0.000 0.511 108 G N 1.653 110.459 108.800 0.009 0.000 2.328 108 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.256 108 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.256 108 G C 1.415 176.319 174.900 0.008 0.000 1.014 108 G CA 1.008 46.112 45.100 0.007 0.000 0.620 108 G HN 0.966 nan 8.290 nan 0.000 0.530 109 R N 1.015 121.523 120.500 0.012 0.000 2.117 109 R HA -0.080 4.260 4.340 -0.000 0.000 0.243 109 R C 2.758 179.067 176.300 0.015 0.000 1.143 109 R CA 2.482 58.593 56.100 0.019 0.000 0.968 109 R CB -0.836 29.480 30.300 0.026 0.000 0.863 109 R HN 0.541 nan 8.270 nan 0.000 0.444 110 G N 1.086 109.890 108.800 0.007 0.000 2.394 110 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 110 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 110 G C 1.430 176.326 174.900 -0.006 0.000 1.165 110 G CA 0.263 45.362 45.100 -0.001 0.000 0.784 110 G HN 0.151 nan 8.290 nan 0.000 0.535 111 I N 1.546 122.111 120.570 -0.008 0.000 2.194 111 I HA -0.154 4.016 4.170 -0.000 0.000 0.246 111 I C 2.865 178.973 176.117 -0.015 0.000 1.093 111 I CA 1.219 62.508 61.300 -0.017 0.000 1.355 111 I CB -1.283 36.707 38.000 -0.016 0.000 1.046 111 I HN 0.128 nan 8.210 nan 0.000 0.413 112 S N 0.319 116.017 115.700 -0.004 0.000 2.353 112 S HA -0.205 4.265 4.470 -0.000 0.000 0.222 112 S C 2.092 176.694 174.600 0.003 0.000 1.035 112 S CA 1.504 59.705 58.200 0.001 0.000 1.025 112 S CB -0.144 63.062 63.200 0.010 0.000 0.902 112 S HN 0.309 nan 8.310 nan 0.000 0.440 113 M N 0.359 119.965 119.600 0.010 0.000 2.082 113 M HA -0.203 4.277 4.480 -0.000 0.000 0.258 113 M C 2.309 178.611 176.300 0.003 0.000 1.071 113 M CA 1.881 57.191 55.300 0.016 0.000 1.103 113 M CB -0.523 32.091 32.600 0.022 0.000 1.307 113 M HN 0.384 nan 8.290 nan 0.000 0.409 114 M N -0.682 118.912 119.600 -0.010 0.000 2.149 114 M HA -0.244 4.236 4.480 -0.000 0.000 0.261 114 M C 2.037 178.320 176.300 -0.028 0.000 1.064 114 M CA 1.683 56.969 55.300 -0.023 0.000 1.102 114 M CB -0.554 32.024 32.600 -0.037 0.000 1.369 114 M HN 0.176 nan 8.290 nan 0.000 0.408 115 K N 0.203 120.587 120.400 -0.027 0.000 2.097 115 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 115 K C 1.929 178.518 176.600 -0.019 0.000 1.050 115 K CA 1.335 57.605 56.287 -0.029 0.000 0.938 115 K CB -0.140 32.345 32.500 -0.026 0.000 0.718 115 K HN 0.373 nan 8.250 nan 0.000 0.442 116 E N 0.378 120.573 120.200 -0.009 0.000 2.204 116 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 116 E C 1.175 177.772 176.600 -0.006 0.000 0.990 116 E CA 0.847 57.245 56.400 -0.004 0.000 0.821 116 E CB 0.055 29.758 29.700 0.005 0.000 0.750 116 E HN 0.289 nan 8.360 nan 0.000 0.477 117 A N 0.019 122.834 122.820 -0.008 0.000 2.302 117 A HA 0.298 4.618 4.320 -0.000 0.000 0.219 117 A C 1.437 179.011 177.584 -0.016 0.000 1.243 117 A CA 0.673 52.704 52.037 -0.009 0.000 0.856 117 A CB -0.421 18.575 19.000 -0.007 0.000 0.893 117 A HN 0.414 nan 8.150 nan 0.000 0.491 118 G N -0.682 108.106 108.800 -0.021 0.000 2.160 118 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 118 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 118 G C -0.002 174.876 174.900 -0.037 0.000 1.022 118 G CA 0.370 45.454 45.100 -0.026 0.000 0.741 118 G HN 0.474 nan 8.290 nan 0.000 0.508 119 I N 0.430 120.972 120.570 -0.046 0.000 2.385 119 I HA 0.312 4.482 4.170 -0.000 0.000 0.294 119 I C 0.767 176.829 176.117 -0.092 0.000 0.988 119 I CA -0.621 60.638 61.300 -0.068 0.000 1.265 119 I CB 1.463 39.422 38.000 -0.069 0.000 1.388 119 I HN 0.220 nan 8.210 nan 0.000 0.480 120 E N 5.435 125.561 120.200 -0.123 0.000 2.290 120 E HA 0.262 4.612 4.350 -0.000 0.000 0.277 120 E C -1.355 175.110 176.600 -0.224 0.000 1.035 120 E CA -0.370 55.936 56.400 -0.156 0.000 0.873 120 E CB 0.923 30.521 29.700 -0.170 0.000 1.029 120 E HN 0.328 nan 8.360 nan 0.000 0.419 121 V N 6.700 126.502 119.914 -0.186 0.000 2.326 121 V HA 0.341 4.461 4.120 -0.000 0.000 0.281 121 V C -0.097 175.880 176.094 -0.195 0.000 1.015 121 V CA -0.800 61.380 62.300 -0.200 0.000 0.823 121 V CB 1.122 32.876 31.823 -0.116 0.000 1.009 121 V HN 0.605 nan 8.190 nan 0.000 0.436 122 R N 3.603 123.923 120.500 -0.299 0.000 2.346 122 R HA 0.627 4.967 4.340 -0.000 0.000 0.311 122 R C -0.207 176.068 176.300 -0.041 0.000 0.983 122 R CA -0.330 55.664 56.100 -0.176 0.000 0.880 122 R CB 2.113 32.251 30.300 -0.269 0.000 1.100 122 R HN 0.737 nan 8.270 nan 0.000 0.453 123 E N -0.467 119.747 120.200 0.023 0.000 2.316 123 E HA 0.468 4.818 4.350 -0.000 0.000 0.258 123 E C 0.277 176.930 176.600 0.088 0.000 0.952 123 E CA -0.801 55.633 56.400 0.056 0.000 0.818 123 E CB 1.530 31.247 29.700 0.028 0.000 1.260 123 E HN 0.671 nan 8.360 nan 0.000 0.416 124 G N 0.541 109.390 108.800 0.082 0.000 2.148 124 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 124 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 124 G C -0.137 174.818 174.900 0.091 0.000 0.981 124 G CA -0.072 45.074 45.100 0.078 0.000 0.670 124 G HN 0.241 nan 8.290 nan 0.000 0.528 125 I N 1.074 121.718 120.570 0.124 0.000 2.396 125 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 125 I C 1.582 177.749 176.117 0.082 0.000 1.056 125 I CA -0.322 61.048 61.300 0.116 0.000 1.365 125 I CB 0.977 39.076 38.000 0.164 0.000 1.407 125 I HN 0.308 nan 8.210 nan 0.000 0.509 126 L N 5.289 126.544 121.223 0.054 0.000 3.737 126 L HA -0.341 3.999 4.340 -0.000 0.000 0.418 126 L C 1.699 178.592 176.870 0.038 0.000 1.216 126 L CA 0.431 55.291 54.840 0.034 0.000 0.915 126 L CB -1.749 40.321 42.059 0.019 0.000 1.834 126 L HN 0.810 nan 8.230 nan 0.000 0.943 127 A N -0.548 122.299 122.820 0.045 0.000 1.978 127 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 127 A C 1.863 179.469 177.584 0.037 0.000 1.170 127 A CA 2.004 54.068 52.037 0.044 0.000 0.636 127 A CB -0.166 18.862 19.000 0.047 0.000 0.810 127 A HN 0.627 nan 8.150 nan 0.000 0.448 128 D N -0.315 120.105 120.400 0.032 0.000 2.117 128 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 128 D C 2.127 178.441 176.300 0.023 0.000 0.982 128 D CA 1.372 55.389 54.000 0.029 0.000 0.828 128 D CB -0.428 40.387 40.800 0.025 0.000 0.967 128 D HN 0.630 nan 8.370 nan 0.000 0.464 129 Q N 0.394 120.205 119.800 0.018 0.000 2.119 129 Q HA 0.006 4.346 4.340 -0.000 0.000 0.201 129 Q C 2.135 178.140 176.000 0.008 0.000 0.972 129 Q CA 1.086 56.895 55.803 0.009 0.000 0.847 129 Q CB -0.045 28.694 28.738 0.001 0.000 0.903 129 Q HN 0.189 nan 8.270 nan 0.000 0.433 130 A N 0.743 123.573 122.820 0.016 0.000 2.066 130 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 130 A C 1.825 179.423 177.584 0.022 0.000 1.157 130 A CA 1.323 53.370 52.037 0.016 0.000 0.670 130 A CB -0.138 18.878 19.000 0.026 0.000 0.804 130 A HN 0.225 nan 8.150 nan 0.000 0.453 131 E N 0.212 120.431 120.200 0.031 0.000 2.122 131 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 131 E C 2.189 178.811 176.600 0.037 0.000 0.977 131 E CA 0.914 57.341 56.400 0.045 0.000 0.820 131 E CB -0.100 29.629 29.700 0.048 0.000 0.770 131 E HN 0.596 nan 8.360 nan 0.000 0.462 132 R N 0.017 120.529 120.500 0.021 0.000 2.092 132 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 132 R C 2.371 178.664 176.300 -0.012 0.000 1.119 132 R CA 1.025 57.129 56.100 0.006 0.000 0.970 132 R CB -0.601 29.701 30.300 0.003 0.000 0.864 132 R HN 0.172 nan 8.270 nan 0.000 0.440 133 L N 1.545 122.761 121.223 -0.012 0.000 2.021 133 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 133 L C 0.454 177.303 176.870 -0.035 0.000 1.074 133 L CA 2.003 56.827 54.840 -0.028 0.000 0.760 133 L CB -0.275 41.769 42.059 -0.026 0.000 0.889 133 L HN 0.171 nan 8.230 nan 0.000 0.433 134 N N -1.395 117.299 118.700 -0.010 0.000 2.416 134 N HA 0.032 4.772 4.740 -0.000 0.000 0.267 134 N C 0.883 176.442 175.510 0.082 0.000 1.294 134 N CA 0.017 53.078 53.050 0.019 0.000 0.891 134 N CB 0.349 38.831 38.487 -0.008 0.000 1.238 134 N HN 0.304 nan 8.380 nan 0.000 0.508 135 E N 1.610 121.818 120.200 0.013 0.000 2.113 135 E HA -0.337 4.013 4.350 -0.000 0.000 0.210 135 E C 1.143 177.748 176.600 0.007 0.000 1.040 135 E CA 1.665 58.066 56.400 0.002 0.000 0.847 135 E CB 0.242 29.892 29.700 -0.084 0.000 0.755 135 E HN 0.365 nan 8.360 nan 0.000 0.459 136 K N -0.462 119.857 120.400 -0.136 0.000 2.007 136 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 136 K C 2.171 178.909 176.600 0.229 0.000 1.047 136 K CA 1.197 57.440 56.287 -0.075 0.000 0.937 136 K CB -0.487 31.866 32.500 -0.244 0.000 0.718 136 K HN 0.166 nan 8.250 nan 0.000 0.438 137 F N 2.331 122.316 119.950 0.059 0.000 2.091 137 F HA -0.260 4.267 4.527 -0.000 0.000 0.299 137 F C 1.874 177.784 175.800 0.183 0.000 1.103 137 F CA 1.227 59.297 58.000 0.117 0.000 1.228 137 F CB -0.231 38.799 39.000 0.051 0.000 0.984 137 F HN -0.129 nan 8.300 nan 0.000 0.477 138 L N 0.296 121.754 121.223 0.392 0.000 2.042 138 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 138 L C 2.477 179.448 176.870 0.168 0.000 1.076 138 L CA 2.304 57.303 54.840 0.266 0.000 0.749 138 L CB -1.704 40.496 42.059 0.236 0.000 0.893 138 L HN 0.367 nan 8.230 nan 0.000 0.432 139 H N -1.583 117.579 119.070 0.154 0.000 2.321 139 H HA -0.246 4.310 4.556 -0.000 0.000 0.300 139 H C 2.115 177.517 175.328 0.123 0.000 1.087 139 H CA 1.932 58.078 56.048 0.164 0.000 1.319 139 H CB -0.334 29.613 29.762 0.309 0.000 1.379 139 H HN 0.236 nan 8.280 nan 0.000 0.501 140 F N 0.429 120.338 119.950 -0.068 0.000 2.069 140 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 140 F C 2.144 177.798 175.800 -0.244 0.000 1.113 140 F CA 1.695 59.596 58.000 -0.165 0.000 1.214 140 F CB -0.317 38.611 39.000 -0.120 0.000 0.978 140 F HN 0.177 nan 8.300 nan 0.000 0.474 141 M N 0.143 119.595 119.600 -0.246 0.000 2.159 141 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 141 M C 1.973 178.117 176.300 -0.260 0.000 1.063 141 M CA 1.651 56.760 55.300 -0.318 0.000 1.110 141 M CB -1.196 31.235 32.600 -0.282 0.000 1.374 141 M HN 0.165 nan 8.290 nan 0.000 0.411 142 R N -0.453 119.927 120.500 -0.200 0.000 2.310 142 R HA 0.027 4.367 4.340 -0.000 0.000 0.202 142 R C 1.438 177.609 176.300 -0.214 0.000 0.933 142 R CA 1.134 57.140 56.100 -0.157 0.000 1.054 142 R CB -0.016 30.242 30.300 -0.071 0.000 0.985 142 R HN 0.531 nan 8.270 nan 0.000 0.489 143 T N -6.367 107.989 114.554 -0.330 0.000 3.147 143 T HA 0.150 4.500 4.350 -0.000 0.000 0.275 143 T C 1.285 175.787 174.700 -0.329 0.000 0.879 143 T CA 0.362 62.270 62.100 -0.320 0.000 0.863 143 T CB 0.860 69.463 68.868 -0.442 0.000 1.236 143 T HN 0.169 nan 8.240 nan 0.000 0.582 144 G N 1.837 110.347 108.800 -0.484 0.000 2.166 144 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.260 144 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.260 144 G C -0.109 174.551 174.900 -0.401 0.000 0.986 144 G CA 0.758 45.527 45.100 -0.551 0.000 0.683 144 G HN 0.725 nan 8.290 nan 0.000 0.527 145 L N -0.097 120.946 121.223 -0.300 0.000 2.362 145 L HA 0.473 4.813 4.340 -0.000 0.000 0.271 145 L C -2.288 174.746 176.870 0.272 0.000 1.002 145 L CA -2.525 52.313 54.840 -0.004 0.000 0.818 145 L CB 2.288 44.351 42.059 0.006 0.000 1.298 145 L HN -0.190 nan 8.230 nan 0.000 0.420 146 P HA -0.031 nan 4.420 nan 0.000 0.269 146 P C -1.177 176.429 177.300 0.510 0.000 1.209 146 P CA -0.027 63.362 63.100 0.482 0.000 0.776 146 P CB 0.271 32.170 31.700 0.332 0.000 0.876 147 Y N 3.408 123.939 120.300 0.385 0.000 2.436 147 Y HA 0.248 4.798 4.550 -0.000 0.000 0.336 147 Y C -0.393 175.612 175.900 0.174 0.000 1.049 147 Y CA 0.157 58.379 58.100 0.203 0.000 1.294 147 Y CB 0.260 38.811 38.460 0.151 0.000 1.179 147 Y HN 0.047 nan 8.280 nan 0.000 0.520 148 V N 6.216 126.041 119.914 -0.148 0.000 2.427 148 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 148 V C -0.196 175.806 176.094 -0.153 0.000 1.034 148 V CA -0.602 61.661 62.300 -0.060 0.000 0.893 148 V CB 1.626 33.460 31.823 0.019 0.000 0.982 148 V HN 0.819 nan 8.190 nan 0.000 0.452 149 T N 6.425 120.941 114.554 -0.063 0.000 2.840 149 T HA 0.606 4.956 4.350 -0.000 0.000 0.287 149 T C -0.527 174.027 174.700 -0.243 0.000 0.991 149 T CA -0.336 61.734 62.100 -0.049 0.000 0.964 149 T CB 0.923 69.901 68.868 0.184 0.000 0.954 149 T HN 0.365 nan 8.240 nan 0.000 0.438 150 L N 3.929 124.977 121.223 -0.292 0.000 2.296 150 L HA 0.676 5.016 4.340 -0.000 0.000 0.286 150 L C 0.102 176.720 176.870 -0.420 0.000 1.023 150 L CA -0.935 53.644 54.840 -0.435 0.000 0.812 150 L CB 1.144 42.902 42.059 -0.502 0.000 1.223 150 L HN 0.354 nan 8.230 nan 0.000 0.421 151 K N 3.400 123.541 120.400 -0.431 0.000 2.426 151 K HA 0.934 5.254 4.320 -0.000 0.000 0.251 151 K C -1.950 174.583 176.600 -0.112 0.000 0.941 151 K CA -0.412 55.748 56.287 -0.211 0.000 0.808 151 K CB 2.727 35.113 32.500 -0.190 0.000 1.265 151 K HN 0.687 nan 8.250 nan 0.000 0.432 152 A N 1.317 124.215 122.820 0.130 0.000 2.612 152 A HA 0.767 5.087 4.320 -0.000 0.000 0.293 152 A C -1.822 175.806 177.584 0.073 0.000 1.075 152 A CA -0.396 51.656 52.037 0.024 0.000 0.680 152 A CB 1.484 20.351 19.000 -0.221 0.000 1.279 152 A HN 0.888 nan 8.150 nan 0.000 0.411 153 A N 0.052 122.873 122.820 0.002 0.000 2.355 153 A HA 1.021 5.341 4.320 -0.000 0.000 0.317 153 A C -0.111 177.472 177.584 -0.001 0.000 1.094 153 A CA 0.149 52.212 52.037 0.042 0.000 0.764 153 A CB 1.178 20.179 19.000 0.001 0.000 1.230 153 A HN 2.668 nan 8.150 nan 0.000 0.448 154 A N 0.781 123.643 122.820 0.069 0.000 2.568 154 A HA 0.861 5.181 4.320 -0.000 0.000 0.291 154 A C 0.261 177.958 177.584 0.189 0.000 1.159 154 A CA 0.140 52.236 52.037 0.098 0.000 0.679 154 A CB 0.145 19.181 19.000 0.059 0.000 1.285 154 A HN 2.179 nan 8.150 nan 0.000 0.428 155 S N -0.732 115.037 115.700 0.115 0.000 2.617 155 S HA 0.285 4.755 4.470 -0.000 0.000 0.255 155 S C 1.023 175.662 174.600 0.065 0.000 1.318 155 S CA 0.455 58.706 58.200 0.084 0.000 0.978 155 S CB 0.243 63.460 63.200 0.029 0.000 0.961 155 S HN 1.816 nan 8.310 nan 0.000 0.582 156 L N 0.484 121.695 121.223 -0.020 0.000 2.217 156 L HA 0.095 4.435 4.340 -0.000 0.000 0.211 156 L C 1.402 178.088 176.870 -0.306 0.000 1.107 156 L CA 1.841 56.569 54.840 -0.186 0.000 0.783 156 L CB -0.960 41.038 42.059 -0.102 0.000 0.919 156 L HN 0.884 nan 8.230 nan 0.000 0.442 157 D N -1.372 118.931 120.400 -0.161 0.000 2.370 157 D HA 0.127 4.767 4.640 -0.000 0.000 0.230 157 D C 1.317 177.545 176.300 -0.120 0.000 1.143 157 D CA 0.443 54.358 54.000 -0.142 0.000 0.834 157 D CB -0.426 40.327 40.800 -0.078 0.000 0.944 157 D HN 0.365 nan 8.370 nan 0.000 0.504 158 G N 0.818 109.534 108.800 -0.139 0.000 2.179 158 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 158 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 158 G C 0.118 175.002 174.900 -0.027 0.000 1.010 158 G CA 0.021 45.088 45.100 -0.055 0.000 0.736 158 G HN 0.306 nan 8.290 nan 0.000 0.513 159 K N -0.066 120.324 120.400 -0.017 0.000 2.118 159 K HA 0.570 4.889 4.320 -0.000 0.000 0.267 159 K C 1.248 177.843 176.600 -0.008 0.000 0.991 159 K CA -1.023 55.256 56.287 -0.014 0.000 0.916 159 K CB 1.140 33.635 32.500 -0.009 0.000 1.041 159 K HN -0.006 nan 8.250 nan 0.000 0.455 160 I N 0.241 120.800 120.570 -0.018 0.000 3.645 160 I HA 0.149 4.319 4.170 -0.000 0.000 0.300 160 I C 0.621 176.725 176.117 -0.022 0.000 1.260 160 I CA 0.276 61.562 61.300 -0.024 0.000 1.365 160 I CB -0.563 37.418 38.000 -0.033 0.000 1.077 160 I HN 0.560 nan 8.210 nan 0.000 0.439 161 A N 0.218 123.028 122.820 -0.017 0.000 2.544 161 A HA 0.514 4.834 4.320 -0.000 0.000 0.291 161 A C 0.109 177.687 177.584 -0.010 0.000 1.055 161 A CA -0.209 51.814 52.037 -0.022 0.000 0.651 161 A CB 0.197 19.176 19.000 -0.034 0.000 1.296 161 A HN 0.133 nan 8.150 nan 0.000 0.431 162 T N -1.021 113.526 114.554 -0.011 0.000 2.726 162 T HA 0.417 4.767 4.350 -0.000 0.000 0.294 162 T C 1.502 176.206 174.700 0.007 0.000 1.013 162 T CA 0.548 62.650 62.100 0.003 0.000 0.996 162 T CB 0.631 69.501 68.868 0.004 0.000 1.016 162 T HN 1.985 nan 8.240 nan 0.000 0.529 163 S N -0.637 115.075 115.700 0.020 0.000 2.469 163 S HA -0.115 4.355 4.470 -0.000 0.000 0.238 163 S C 1.734 176.342 174.600 0.013 0.000 0.998 163 S CA 1.119 59.339 58.200 0.035 0.000 0.957 163 S CB -1.351 61.883 63.200 0.056 0.000 0.764 163 S HN 1.064 nan 8.310 nan 0.000 0.514 164 T N -3.588 110.965 114.554 -0.001 0.000 3.105 164 T HA 0.542 4.892 4.350 -0.000 0.000 0.253 164 T C 1.462 176.148 174.700 -0.024 0.000 1.047 164 T CA 0.582 62.674 62.100 -0.013 0.000 0.944 164 T CB -0.079 68.781 68.868 -0.014 0.000 1.016 164 T HN 1.159 nan 8.240 nan 0.000 0.544 165 G N 1.292 110.077 108.800 -0.025 0.000 2.175 165 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 165 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 165 G C -0.200 174.665 174.900 -0.059 0.000 0.982 165 G CA -0.020 45.057 45.100 -0.038 0.000 0.641 165 G HN 0.786 nan 8.290 nan 0.000 0.527 166 D N 0.866 121.227 120.400 -0.064 0.000 2.390 166 D HA 0.525 5.165 4.640 -0.000 0.000 0.249 166 D C 1.115 177.350 176.300 -0.109 0.000 1.144 166 D CA 0.846 54.783 54.000 -0.105 0.000 0.880 166 D CB 0.692 41.432 40.800 -0.101 0.000 1.182 166 D HN 0.587 nan 8.370 nan 0.000 0.451 167 S N 1.882 117.488 115.700 -0.157 0.000 3.093 167 S HA 0.165 4.635 4.470 -0.000 0.000 0.251 167 S C 0.969 175.441 174.600 -0.214 0.000 0.905 167 S CA -0.712 57.407 58.200 -0.135 0.000 1.124 167 S CB 0.059 63.204 63.200 -0.093 0.000 1.124 167 S HN 0.387 nan 8.310 nan 0.000 0.574 168 K N 1.222 121.379 120.400 -0.404 0.000 1.971 168 K HA -0.029 4.291 4.320 -0.000 0.000 0.221 168 K C 0.070 176.339 176.600 -0.551 0.000 1.050 168 K CA 1.524 57.395 56.287 -0.694 0.000 0.967 168 K CB -0.045 31.586 32.500 -1.448 0.000 0.733 168 K HN 0.544 nan 8.250 nan 0.000 0.445 169 W N 1.448 122.749 121.300 0.001 0.000 1.714 169 W HA 0.194 4.854 4.660 -0.000 0.000 0.363 169 W C 0.815 177.339 176.519 0.008 0.000 0.724 169 W CA -0.939 56.408 57.345 0.004 0.000 1.804 169 W CB -0.523 28.940 29.460 0.005 0.000 1.900 169 W HN 0.223 nan 8.180 nan 0.000 0.296 170 I N 0.736 121.366 120.570 0.101 0.000 2.429 170 I HA 0.056 4.226 4.170 -0.000 0.000 0.247 170 I C 0.853 177.027 176.117 0.095 0.000 1.099 170 I CA 1.809 63.156 61.300 0.078 0.000 1.422 170 I CB 0.081 38.093 38.000 0.020 0.000 1.112 170 I HN -0.140 nan 8.210 nan 0.000 0.430 171 T N -0.632 113.968 114.554 0.077 0.000 2.907 171 T HA 0.505 4.855 4.350 -0.000 0.000 0.290 171 T C -0.340 174.403 174.700 0.072 0.000 1.066 171 T CA -0.227 61.917 62.100 0.073 0.000 1.012 171 T CB 1.116 70.001 68.868 0.030 0.000 1.184 171 T HN 0.341 nan 8.240 nan 0.000 0.522 172 S N 0.952 116.693 115.700 0.068 0.000 2.608 172 S HA 0.216 4.686 4.470 -0.000 0.000 0.261 172 S C 1.137 175.758 174.600 0.035 0.000 1.314 172 S CA -0.242 57.994 58.200 0.061 0.000 0.992 172 S CB 0.821 64.060 63.200 0.065 0.000 0.935 172 S HN 0.801 nan 8.310 nan 0.000 0.564 173 E N 1.002 121.226 120.200 0.039 0.000 2.208 173 E HA 0.005 4.354 4.350 -0.000 0.000 0.193 173 E C 1.838 178.448 176.600 0.016 0.000 0.988 173 E CA 1.406 57.821 56.400 0.026 0.000 0.828 173 E CB -0.751 28.968 29.700 0.032 0.000 0.763 173 E HN 0.756 nan 8.360 nan 0.000 0.478 174 A N 0.615 123.451 122.820 0.027 0.000 1.929 174 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 174 A C 2.406 180.011 177.584 0.035 0.000 1.176 174 A CA 1.482 53.539 52.037 0.034 0.000 0.628 174 A CB -0.794 18.234 19.000 0.048 0.000 0.816 174 A HN 0.373 nan 8.150 nan 0.000 0.444 175 A N -0.021 122.814 122.820 0.025 0.000 1.930 175 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 175 A C 2.213 179.669 177.584 -0.214 0.000 1.175 175 A CA 1.327 53.339 52.037 -0.041 0.000 0.627 175 A CB -0.417 18.567 19.000 -0.026 0.000 0.815 175 A HN 0.518 nan 8.150 nan 0.000 0.443 176 R N -0.763 119.658 120.500 -0.131 0.000 2.148 176 R HA -0.109 4.231 4.340 -0.000 0.000 0.227 176 R C 2.445 178.712 176.300 -0.056 0.000 1.103 176 R CA 1.208 57.240 56.100 -0.114 0.000 0.983 176 R CB -0.236 30.031 30.300 -0.055 0.000 0.874 176 R HN 0.728 nan 8.270 nan 0.000 0.451 177 Q N 1.154 120.938 119.800 -0.027 0.000 2.020 177 Q HA -0.203 4.137 4.340 -0.000 0.000 0.198 177 Q C 1.331 177.336 176.000 0.007 0.000 0.974 177 Q CA 1.983 57.783 55.803 -0.004 0.000 0.829 177 Q CB -0.041 28.701 28.738 0.006 0.000 0.894 177 Q HN 0.230 nan 8.270 nan 0.000 0.433 178 D N -0.345 120.076 120.400 0.035 0.000 2.144 178 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 178 D C 1.746 178.137 176.300 0.151 0.000 0.984 178 D CA 1.452 55.512 54.000 0.099 0.000 0.834 178 D CB -0.018 40.924 40.800 0.236 0.000 0.955 178 D HN 0.382 nan 8.370 nan 0.000 0.465 179 A N 0.070 122.950 122.820 0.100 0.000 1.902 179 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 179 A C 2.155 179.869 177.584 0.217 0.000 1.181 179 A CA 1.144 53.322 52.037 0.235 0.000 0.623 179 A CB -0.574 18.415 19.000 -0.018 0.000 0.818 179 A HN 0.235 nan 8.150 nan 0.000 0.443 180 Q N -0.197 119.649 119.800 0.076 0.000 2.197 180 Q HA -0.300 4.040 4.340 -0.000 0.000 0.207 180 Q C 2.304 178.284 176.000 -0.033 0.000 0.984 180 Q CA 1.976 57.797 55.803 0.031 0.000 0.869 180 Q CB -0.450 28.291 28.738 0.005 0.000 0.906 180 Q HN 1.003 nan 8.270 nan 0.000 0.426 181 Q N -0.287 119.458 119.800 -0.093 0.000 2.077 181 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 181 Q C 1.657 177.492 176.000 -0.275 0.000 0.989 181 Q CA 1.838 57.511 55.803 -0.217 0.000 0.853 181 Q CB -0.704 27.831 28.738 -0.338 0.000 0.907 181 Q HN 0.441 nan 8.270 nan 0.000 0.418 182 Y N 0.875 121.072 120.300 -0.170 0.000 2.241 182 Y HA -0.136 4.414 4.550 -0.000 0.000 0.286 182 Y C 2.392 178.043 175.900 -0.414 0.000 1.166 182 Y CA 1.421 59.308 58.100 -0.355 0.000 1.203 182 Y CB -0.092 37.926 38.460 -0.736 0.000 0.977 182 Y HN 0.125 nan 8.280 nan 0.000 0.529 183 R N 0.268 120.643 120.500 -0.207 0.000 2.285 183 R HA -0.139 4.201 4.340 -0.000 0.000 0.213 183 R C 1.999 178.271 176.300 -0.047 0.000 1.068 183 R CA 1.024 57.067 56.100 -0.096 0.000 1.004 183 R CB -0.102 30.193 30.300 -0.007 0.000 0.873 183 R HN 0.327 nan 8.270 nan 0.000 0.467 184 K N 0.435 120.788 120.400 -0.079 0.000 2.334 184 K HA -0.016 4.304 4.320 -0.000 0.000 0.195 184 K C 1.114 177.654 176.600 -0.099 0.000 1.045 184 K CA 1.134 57.374 56.287 -0.079 0.000 1.004 184 K CB 0.548 32.992 32.500 -0.093 0.000 0.837 184 K HN 0.084 nan 8.250 nan 0.000 0.510 185 T N -1.198 113.275 114.554 -0.134 0.000 3.145 185 T HA 0.189 4.539 4.350 -0.000 0.000 0.255 185 T C 0.056 174.524 174.700 -0.387 0.000 1.039 185 T CA -0.519 61.438 62.100 -0.239 0.000 0.928 185 T CB -0.174 68.522 68.868 -0.287 0.000 1.029 185 T HN 0.039 nan 8.240 nan 0.000 0.554 186 H N 0.762 119.799 119.070 -0.055 0.000 2.637 186 H HA 0.360 4.916 4.556 -0.000 0.000 0.363 186 H C 0.323 175.634 175.328 -0.028 0.000 1.131 186 H CA -0.635 55.407 56.048 -0.012 0.000 1.183 186 H CB 2.167 31.949 29.762 0.033 0.000 1.637 186 H HN 0.153 nan 8.280 nan 0.000 0.531 187 Q N 0.903 120.754 119.800 0.086 0.000 2.311 187 Q HA 0.039 4.379 4.340 -0.000 0.000 0.203 187 Q C 0.296 176.272 176.000 -0.040 0.000 0.954 187 Q CA 0.576 56.375 55.803 -0.006 0.000 0.885 187 Q CB 0.510 29.220 28.738 -0.046 0.000 0.963 187 Q HN 0.523 nan 8.270 nan 0.000 0.471 188 S N -0.381 115.325 115.700 0.010 0.000 2.632 188 S HA 0.688 5.158 4.470 -0.000 0.000 0.289 188 S C -0.653 173.961 174.600 0.022 0.000 1.115 188 S CA -0.952 57.219 58.200 -0.050 0.000 0.889 188 S CB 1.628 64.771 63.200 -0.096 0.000 1.116 188 S HN 0.149 nan 8.310 nan 0.000 0.486 189 I N 2.175 122.740 120.570 -0.008 0.000 2.476 189 I HA 0.294 4.464 4.170 -0.000 0.000 0.281 189 I C -0.958 175.142 176.117 -0.029 0.000 1.040 189 I CA -0.729 60.588 61.300 0.029 0.000 1.094 189 I CB 1.592 39.633 38.000 0.068 0.000 1.219 189 I HN 0.464 nan 8.210 nan 0.000 0.450 190 L N 7.342 128.523 121.223 -0.071 0.000 2.395 190 L HA 0.642 4.982 4.340 -0.000 0.000 0.269 190 L C -0.441 176.368 176.870 -0.102 0.000 1.133 190 L CA -0.052 54.742 54.840 -0.077 0.000 0.812 190 L CB 1.637 43.640 42.059 -0.092 0.000 1.125 190 L HN 0.402 nan 8.230 nan 0.000 0.452 191 V N 3.059 122.933 119.914 -0.067 0.000 2.915 191 V HA 0.401 4.521 4.120 -0.000 0.000 0.282 191 V C 0.240 176.303 176.094 -0.051 0.000 1.445 191 V CA -0.572 61.676 62.300 -0.086 0.000 0.953 191 V CB 1.993 33.773 31.823 -0.071 0.000 1.140 191 V HN 0.978 nan 8.190 nan 0.000 0.440 192 G N 1.908 110.666 108.800 -0.071 0.000 2.569 192 G HA2 0.408 4.368 3.960 -0.000 0.000 0.249 192 G HA3 0.408 4.368 3.960 -0.000 0.000 0.249 192 G C 1.340 176.222 174.900 -0.029 0.000 1.216 192 G CA 0.252 45.327 45.100 -0.042 0.000 0.845 192 G HN 1.546 nan 8.290 nan 0.000 0.568 193 V N 0.634 120.543 119.914 -0.009 0.000 2.568 193 V HA -0.051 4.069 4.120 -0.000 0.000 0.253 193 V C 2.461 178.544 176.094 -0.018 0.000 1.072 193 V CA 2.236 64.533 62.300 -0.005 0.000 1.084 193 V CB -1.131 30.697 31.823 0.008 0.000 0.676 193 V HN 0.757 nan 8.190 nan 0.000 0.469 194 G N 0.356 109.140 108.800 -0.027 0.000 2.442 194 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 194 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 194 G C 1.540 176.417 174.900 -0.039 0.000 1.141 194 G CA 1.540 46.621 45.100 -0.032 0.000 0.763 194 G HN 0.523 nan 8.290 nan 0.000 0.554 195 T N 0.729 115.254 114.554 -0.047 0.000 2.821 195 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 195 T C 2.541 177.218 174.700 -0.039 0.000 1.046 195 T CA 1.027 63.096 62.100 -0.051 0.000 1.139 195 T CB -0.158 68.670 68.868 -0.066 0.000 0.871 195 T HN 0.076 nan 8.240 nan 0.000 0.454 196 V N 2.783 122.679 119.914 -0.031 0.000 2.237 196 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 196 V C 2.489 178.567 176.094 -0.026 0.000 1.046 196 V CA 2.053 64.338 62.300 -0.024 0.000 1.007 196 V CB -0.602 31.212 31.823 -0.016 0.000 0.638 196 V HN 0.647 nan 8.190 nan 0.000 0.445 197 K N 1.059 121.444 120.400 -0.026 0.000 2.362 197 K HA 0.042 4.362 4.320 -0.000 0.000 0.200 197 K C 2.023 178.605 176.600 -0.030 0.000 1.046 197 K CA 1.314 57.586 56.287 -0.026 0.000 0.952 197 K CB -0.372 32.114 32.500 -0.022 0.000 0.753 197 K HN 0.374 nan 8.250 nan 0.000 0.466 198 A N 2.510 125.310 122.820 -0.035 0.000 1.854 198 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 198 A C 0.890 178.447 177.584 -0.044 0.000 1.192 198 A CA 1.831 53.844 52.037 -0.041 0.000 0.611 198 A CB -0.199 18.774 19.000 -0.046 0.000 0.832 198 A HN 0.550 nan 8.150 nan 0.000 0.442 199 D N -3.261 117.114 120.400 -0.042 0.000 2.525 199 D HA 0.149 4.789 4.640 -0.000 0.000 0.231 199 D C 0.047 176.328 176.300 -0.033 0.000 1.216 199 D CA 0.196 54.171 54.000 -0.042 0.000 0.813 199 D CB 0.022 40.794 40.800 -0.047 0.000 1.108 199 D HN 0.328 nan 8.370 nan 0.000 0.524 200 N N 1.587 120.269 118.700 -0.030 0.000 2.610 200 N HA -0.104 4.636 4.740 -0.000 0.000 0.271 200 N C -2.592 172.906 175.510 -0.020 0.000 1.146 200 N CA 0.304 53.340 53.050 -0.024 0.000 0.711 200 N CB -0.193 38.280 38.487 -0.023 0.000 0.883 200 N HN 0.169 nan 8.380 nan 0.000 0.548 201 P HA 0.345 nan 4.420 nan 0.000 0.281 201 P C -0.260 177.036 177.300 -0.006 0.000 1.281 201 P CA -0.492 62.600 63.100 -0.013 0.000 0.811 201 P CB 1.290 32.982 31.700 -0.015 0.000 1.154 202 S N -1.064 114.636 115.700 -0.000 0.000 2.514 202 S HA 0.121 4.591 4.470 -0.000 0.000 0.223 202 S C 0.350 174.955 174.600 0.009 0.000 1.046 202 S CA -0.168 58.035 58.200 0.005 0.000 0.914 202 S CB -0.380 62.824 63.200 0.006 0.000 0.807 202 S HN 0.345 nan 8.310 nan 0.000 0.497 203 L N 3.007 124.238 121.223 0.013 0.000 3.677 203 L HA -0.138 4.202 4.340 -0.000 0.000 0.464 203 L C 0.232 177.116 176.870 0.023 0.000 1.278 203 L CA 0.989 55.843 54.840 0.024 0.000 0.806 203 L CB -3.127 38.942 42.059 0.018 0.000 1.610 203 L HN 0.581 nan 8.230 nan 0.000 0.867 204 T N -3.752 110.814 114.554 0.020 0.000 2.908 204 T HA 0.543 4.893 4.350 -0.000 0.000 0.290 204 T C 0.070 174.778 174.700 0.013 0.000 1.034 204 T CA -0.726 61.382 62.100 0.013 0.000 1.010 204 T CB 2.593 71.467 68.868 0.009 0.000 1.068 204 T HN 0.243 nan 8.240 nan 0.000 0.481 205 C N 2.434 121.737 119.300 0.004 0.000 2.325 205 C HA 0.514 4.974 4.460 -0.000 0.000 0.347 205 C C 1.518 176.504 174.990 -0.006 0.000 1.263 205 C CA -0.544 58.471 59.018 -0.004 0.000 1.806 205 C CB -0.844 26.888 27.740 -0.014 0.000 2.405 205 C HN 1.035 nan 8.230 nan 0.000 0.537 206 R N 3.199 123.695 120.500 -0.006 0.000 2.397 206 R HA 0.227 4.567 4.340 -0.000 0.000 0.241 206 R C 0.192 176.484 176.300 -0.012 0.000 0.914 206 R CA -0.294 55.802 56.100 -0.006 0.000 1.071 206 R CB 0.203 30.502 30.300 -0.002 0.000 1.116 206 R HN 0.659 nan 8.270 nan 0.000 0.524 207 L N 3.164 124.376 121.223 -0.019 0.000 2.462 207 L HA 0.134 4.474 4.340 -0.000 0.000 0.272 207 L C -2.001 174.854 176.870 -0.024 0.000 1.166 207 L CA -1.687 53.137 54.840 -0.026 0.000 0.880 207 L CB 0.657 42.692 42.059 -0.040 0.000 1.142 207 L HN -0.212 nan 8.230 nan 0.000 0.473 208 P HA -0.098 nan 4.420 nan 0.000 0.255 208 P C -1.122 176.164 177.300 -0.023 0.000 1.161 208 P CA 0.653 63.742 63.100 -0.019 0.000 0.768 208 P CB 0.124 31.813 31.700 -0.018 0.000 0.746 209 N N 1.144 119.832 118.700 -0.020 0.000 2.799 209 N HA -0.053 4.687 4.740 -0.000 0.000 0.268 209 N C -1.011 174.485 175.510 -0.024 0.000 1.206 209 N CA 0.498 53.536 53.050 -0.021 0.000 0.721 209 N CB -1.067 37.406 38.487 -0.024 0.000 1.012 209 N HN 0.243 nan 8.380 nan 0.000 0.526 210 V N -1.010 118.893 119.914 -0.019 0.000 2.610 210 V HA 0.771 4.891 4.120 -0.000 0.000 0.298 210 V C 0.135 176.220 176.094 -0.016 0.000 1.067 210 V CA -0.458 61.830 62.300 -0.021 0.000 0.894 210 V CB 2.058 33.869 31.823 -0.019 0.000 1.015 210 V HN 0.457 nan 8.190 nan 0.000 0.432 211 T N 3.841 118.384 114.554 -0.018 0.000 2.823 211 T HA 0.553 4.902 4.350 -0.000 0.000 0.279 211 T C -0.231 174.459 174.700 -0.017 0.000 0.998 211 T CA -0.205 61.887 62.100 -0.014 0.000 0.994 211 T CB 0.921 69.782 68.868 -0.012 0.000 0.960 211 T HN 1.344 nan 8.240 nan 0.000 0.448 212 K N 3.885 124.277 120.400 -0.013 0.000 5.393 212 K HA -0.151 4.169 4.320 -0.000 0.000 0.381 212 K C -0.006 176.579 176.600 -0.024 0.000 1.015 212 K CA 0.065 56.342 56.287 -0.017 0.000 1.190 212 K CB -0.340 32.144 32.500 -0.027 0.000 1.752 212 K HN 0.685 nan 8.250 nan 0.000 0.409 213 Q N 2.443 122.232 119.800 -0.018 0.000 2.414 213 Q HA 0.024 4.364 4.340 -0.000 0.000 0.288 213 Q C -1.951 174.026 176.000 -0.039 0.000 1.086 213 Q CA -0.400 55.390 55.803 -0.022 0.000 0.943 213 Q CB 0.230 28.961 28.738 -0.012 0.000 1.282 213 Q HN 0.451 nan 8.270 nan 0.000 0.438 214 P HA 0.050 nan 4.420 nan 0.000 0.271 214 P C -0.391 176.847 177.300 -0.104 0.000 1.216 214 P CA -0.149 62.916 63.100 -0.058 0.000 0.776 214 P CB 0.581 32.270 31.700 -0.018 0.000 0.881 215 V N 4.865 124.661 119.914 -0.196 0.000 2.599 215 V HA 0.004 4.124 4.120 -0.000 0.000 0.300 215 V C 1.401 177.338 176.094 -0.261 0.000 1.034 215 V CA 0.293 62.384 62.300 -0.349 0.000 1.115 215 V CB -0.482 30.906 31.823 -0.726 0.000 0.934 215 V HN 0.492 nan 8.190 nan 0.000 0.485 216 R N 3.422 123.800 120.500 -0.204 0.000 2.297 216 R HA 0.615 4.955 4.340 -0.000 0.000 0.308 216 R C -1.156 175.114 176.300 -0.050 0.000 1.029 216 R CA -0.499 55.549 56.100 -0.086 0.000 0.929 216 R CB 1.544 31.832 30.300 -0.020 0.000 1.046 216 R HN 0.514 nan 8.270 nan 0.000 0.461 217 V N 5.512 125.425 119.914 -0.003 0.000 2.443 217 V HA 0.333 4.453 4.120 -0.000 0.000 0.293 217 V C -0.689 175.451 176.094 0.078 0.000 1.021 217 V CA -0.785 61.565 62.300 0.084 0.000 0.848 217 V CB 1.626 33.474 31.823 0.041 0.000 0.998 217 V HN 0.545 nan 8.190 nan 0.000 0.424 218 I N 5.721 126.374 120.570 0.138 0.000 2.330 218 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 218 I C -0.047 176.145 176.117 0.125 0.000 1.001 218 I CA -0.169 61.189 61.300 0.097 0.000 1.193 218 I CB 1.462 39.515 38.000 0.088 0.000 1.345 218 I HN 0.369 nan 8.210 nan 0.000 0.461 219 L N 5.814 127.075 121.223 0.063 0.000 2.281 219 L HA 0.367 4.707 4.340 -0.000 0.000 0.285 219 L C 0.067 176.976 176.870 0.065 0.000 1.074 219 L CA 0.069 54.944 54.840 0.059 0.000 0.817 219 L CB 0.648 42.704 42.059 -0.004 0.000 1.168 219 L HN 0.619 nan 8.230 nan 0.000 0.434 220 D N 0.459 120.918 120.400 0.099 0.000 2.712 220 D HA 0.546 5.186 4.640 -0.000 0.000 0.252 220 D C 0.324 176.662 176.300 0.064 0.000 1.123 220 D CA 0.076 54.120 54.000 0.073 0.000 1.109 220 D CB 2.315 43.165 40.800 0.083 0.000 1.313 220 D HN 0.588 nan 8.370 nan 0.000 0.629 221 T N -2.657 111.927 114.554 0.049 0.000 3.689 221 T HA 0.060 4.410 4.350 -0.000 0.000 0.293 221 T C 0.821 175.541 174.700 0.033 0.000 0.955 221 T CA -0.034 62.090 62.100 0.039 0.000 1.130 221 T CB 0.253 69.134 68.868 0.022 0.000 1.138 221 T HN 0.153 nan 8.240 nan 0.000 0.477 222 V N 2.336 122.266 119.914 0.026 0.000 3.043 222 V HA 0.518 4.637 4.120 -0.000 0.000 0.357 222 V C 0.486 176.594 176.094 0.023 0.000 1.372 222 V CA -0.584 61.728 62.300 0.021 0.000 1.214 222 V CB -0.939 30.892 31.823 0.013 0.000 1.224 222 V HN 0.596 nan 8.190 nan 0.000 0.507 223 L N 1.203 122.446 121.223 0.033 0.000 3.965 223 L HA -0.232 4.108 4.340 -0.000 0.000 0.476 223 L C 1.399 178.282 176.870 0.021 0.000 1.201 223 L CA 0.912 55.773 54.840 0.034 0.000 0.710 223 L CB -0.670 41.408 42.059 0.032 0.000 1.509 223 L HN 0.564 nan 8.230 nan 0.000 0.815 224 S N 0.825 116.535 115.700 0.018 0.000 2.558 224 S HA 0.082 4.552 4.470 -0.000 0.000 0.217 224 S C 1.094 175.695 174.600 0.002 0.000 0.975 224 S CA -0.412 57.792 58.200 0.008 0.000 0.912 224 S CB 0.095 63.298 63.200 0.005 0.000 0.776 224 S HN 0.438 nan 8.310 nan 0.000 0.526 225 I N 3.871 124.444 120.570 0.006 0.000 2.943 225 I HA 0.099 4.269 4.170 -0.000 0.000 0.296 225 I C -2.534 173.571 176.117 -0.019 0.000 1.220 225 I CA -1.470 59.829 61.300 -0.003 0.000 1.409 225 I CB 0.462 38.466 38.000 0.007 0.000 1.374 225 I HN 0.091 nan 8.210 nan 0.000 0.545 226 P HA 0.076 nan 4.420 nan 0.000 0.265 226 P C 0.362 177.626 177.300 -0.060 0.000 1.222 226 P CA 0.072 63.151 63.100 -0.034 0.000 0.767 226 P CB 0.370 32.052 31.700 -0.029 0.000 0.801 227 E N 1.705 121.864 120.200 -0.068 0.000 2.273 227 E HA -0.288 4.062 4.350 -0.000 0.000 0.198 227 E C 1.371 177.894 176.600 -0.128 0.000 1.002 227 E CA 1.059 57.385 56.400 -0.123 0.000 0.828 227 E CB -0.234 29.418 29.700 -0.079 0.000 0.747 227 E HN 0.553 nan 8.360 nan 0.000 0.491 228 D N 0.132 120.490 120.400 -0.071 0.000 2.355 228 D HA -0.240 4.400 4.640 -0.000 0.000 0.192 228 D C 0.344 176.606 176.300 -0.063 0.000 1.014 228 D CA 2.285 56.255 54.000 -0.051 0.000 0.862 228 D CB 0.062 40.842 40.800 -0.034 0.000 0.986 228 D HN 0.239 nan 8.370 nan 0.000 0.456 229 A N -3.957 118.822 122.820 -0.069 0.000 2.483 229 A HA 0.594 4.914 4.320 -0.000 0.000 0.306 229 A C -0.100 177.450 177.584 -0.057 0.000 1.137 229 A CA 0.085 52.084 52.037 -0.063 0.000 0.626 229 A CB 0.714 19.696 19.000 -0.031 0.000 1.352 229 A HN 0.048 nan 8.150 nan 0.000 0.508 230 K N -2.071 118.308 120.400 -0.036 0.000 3.004 230 K HA -0.262 4.058 4.320 -0.000 0.000 0.165 230 K C 1.645 178.233 176.600 -0.019 0.000 0.948 230 K CA 3.218 59.493 56.287 -0.020 0.000 0.428 230 K CB -2.620 29.870 32.500 -0.016 0.000 0.735 230 K HN 1.822 nan 8.250 nan 0.000 0.723 231 V N 0.404 120.310 119.914 -0.013 0.000 2.736 231 V HA -0.237 3.883 4.120 -0.000 0.000 0.262 231 V C 2.173 178.263 176.094 -0.007 0.000 1.114 231 V CA 2.304 64.605 62.300 0.002 0.000 1.133 231 V CB -0.500 31.331 31.823 0.012 0.000 0.703 231 V HN 0.394 nan 8.190 nan 0.000 0.495 232 I N 1.246 121.777 120.570 -0.064 0.000 4.169 232 I HA 0.049 4.219 4.170 -0.000 0.000 0.230 232 I C 2.191 178.217 176.117 -0.152 0.000 1.009 232 I CA 1.468 62.673 61.300 -0.158 0.000 1.554 232 I CB -1.189 36.630 38.000 -0.302 0.000 1.437 232 I HN 0.595 nan 8.210 nan 0.000 0.458 233 C N 0.899 120.078 119.300 -0.201 0.000 2.313 233 C HA 0.227 4.687 4.460 -0.000 0.000 0.369 233 C C 0.707 175.729 174.990 0.053 0.000 1.303 233 C CA -0.685 58.320 59.018 -0.020 0.000 1.666 233 C CB -2.165 25.561 27.740 -0.022 0.000 1.793 233 C HN 0.499 nan 8.230 nan 0.000 0.590 234 D N 1.121 121.544 120.400 0.038 0.000 2.456 234 D HA 0.016 4.656 4.640 -0.000 0.000 0.287 234 D C -0.154 176.180 176.300 0.057 0.000 1.186 234 D CA -0.026 53.999 54.000 0.041 0.000 0.916 234 D CB 0.352 41.163 40.800 0.019 0.000 1.029 234 D HN 0.375 nan 8.370 nan 0.000 0.498 235 Q N 3.059 122.906 119.800 0.078 0.000 2.828 235 Q HA 0.049 4.389 4.340 -0.000 0.000 0.234 235 Q C 0.793 176.827 176.000 0.057 0.000 1.348 235 Q CA 0.139 55.991 55.803 0.080 0.000 0.878 235 Q CB 0.517 29.310 28.738 0.090 0.000 1.721 235 Q HN 0.629 nan 8.270 nan 0.000 0.550 236 I N -1.196 119.402 120.570 0.048 0.000 4.139 236 I HA 0.292 4.461 4.170 -0.000 0.000 0.335 236 I C 0.657 176.792 176.117 0.031 0.000 1.327 236 I CA 0.037 61.358 61.300 0.034 0.000 1.112 236 I CB -0.174 37.841 38.000 0.025 0.000 1.058 236 I HN 0.230 nan 8.210 nan 0.000 0.396 237 A N 0.635 123.480 122.820 0.041 0.000 2.351 237 A HA 0.574 4.894 4.320 -0.000 0.000 0.296 237 A C -2.910 174.709 177.584 0.057 0.000 1.028 237 A CA -0.595 51.463 52.037 0.035 0.000 0.575 237 A CB -0.395 18.610 19.000 0.009 0.000 1.461 237 A HN -0.080 nan 8.150 nan 0.000 0.589 238 P HA 0.584 nan 4.420 nan 0.000 0.277 238 P C -0.814 176.531 177.300 0.075 0.000 1.240 238 P CA 0.106 63.268 63.100 0.103 0.000 0.798 238 P CB 1.042 32.783 31.700 0.068 0.000 0.979 239 T N 1.714 116.402 114.554 0.223 0.000 3.078 239 T HA 0.239 4.589 4.350 -0.000 0.000 0.328 239 T C -1.360 173.614 174.700 0.458 0.000 0.987 239 T CA -0.342 61.889 62.100 0.218 0.000 1.049 239 T CB 0.006 68.963 68.868 0.149 0.000 1.011 239 T HN 0.209 nan 8.240 nan 0.000 0.463 240 W N 3.535 124.916 121.300 0.136 0.000 2.338 240 W HA 0.605 5.265 4.660 -0.000 0.000 0.307 240 W C -0.158 176.478 176.519 0.195 0.000 1.167 240 W CA -1.744 55.709 57.345 0.180 0.000 1.208 240 W CB 0.028 29.560 29.460 0.120 0.000 1.228 240 W HN 0.449 nan 8.180 nan 0.000 0.499 241 I N 4.821 125.628 120.570 0.395 0.000 2.405 241 I HA 0.171 4.341 4.170 -0.000 0.000 0.280 241 I C -0.655 175.643 176.117 0.302 0.000 1.027 241 I CA -0.923 60.566 61.300 0.314 0.000 1.161 241 I CB 0.381 38.500 38.000 0.198 0.000 1.300 241 I HN 0.007 nan 8.210 nan 0.000 0.463 242 F N 4.806 124.834 119.950 0.130 0.000 2.504 242 F HA 0.284 4.811 4.527 -0.000 0.000 0.369 242 F C 1.026 176.882 175.800 0.093 0.000 1.082 242 F CA 0.292 58.363 58.000 0.118 0.000 1.216 242 F CB 0.771 39.802 39.000 0.052 0.000 1.108 242 F HN 0.378 nan 8.300 nan 0.000 0.554 243 T N 0.493 115.168 114.554 0.201 0.000 2.645 243 T HA 0.766 5.116 4.350 -0.000 0.000 0.273 243 T C -0.057 174.703 174.700 0.100 0.000 0.960 243 T CA -0.773 61.404 62.100 0.129 0.000 1.051 243 T CB 1.844 70.763 68.868 0.085 0.000 1.366 243 T HN 0.557 nan 8.240 nan 0.000 0.536 244 T N -2.628 111.965 114.554 0.065 0.000 2.696 244 T HA 0.734 5.084 4.350 -0.000 0.000 0.291 244 T C 1.483 176.200 174.700 0.029 0.000 1.095 244 T CA -0.188 61.941 62.100 0.047 0.000 1.026 244 T CB 0.864 69.758 68.868 0.043 0.000 1.390 244 T HN 0.614 nan 8.240 nan 0.000 0.513 245 A N 0.884 123.717 122.820 0.021 0.000 1.859 245 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 245 A C 2.247 179.838 177.584 0.012 0.000 1.209 245 A CA 2.544 54.589 52.037 0.012 0.000 0.639 245 A CB -1.300 17.706 19.000 0.010 0.000 0.835 245 A HN 0.940 nan 8.150 nan 0.000 0.450 246 R N 0.151 120.659 120.500 0.013 0.000 2.350 246 R HA -0.099 4.240 4.340 -0.000 0.000 0.246 246 R C 0.816 177.124 176.300 0.013 0.000 1.182 246 R CA 0.616 56.723 56.100 0.011 0.000 1.030 246 R CB -0.710 29.597 30.300 0.011 0.000 0.861 246 R HN 0.531 nan 8.270 nan 0.000 0.483 247 A N 1.698 124.528 122.820 0.017 0.000 2.524 247 A HA -0.034 4.286 4.320 -0.000 0.000 0.250 247 A C -0.149 177.442 177.584 0.013 0.000 1.078 247 A CA -0.237 51.811 52.037 0.018 0.000 0.761 247 A CB 0.108 19.121 19.000 0.022 0.000 1.012 247 A HN 0.411 nan 8.150 nan 0.000 0.500 248 D N 1.409 121.817 120.400 0.013 0.000 2.406 248 D HA -0.050 4.590 4.640 -0.000 0.000 0.234 248 D C 0.698 177.004 176.300 0.010 0.000 1.196 248 D CA 0.173 54.180 54.000 0.011 0.000 0.881 248 D CB 0.649 41.456 40.800 0.013 0.000 1.205 248 D HN 0.597 nan 8.370 nan 0.000 0.453 249 E N 1.713 121.918 120.200 0.007 0.000 2.099 249 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 249 E C 1.708 178.313 176.600 0.009 0.000 0.962 249 E CA 0.450 56.853 56.400 0.005 0.000 0.826 249 E CB -0.029 29.672 29.700 0.001 0.000 0.788 249 E HN 0.495 nan 8.360 nan 0.000 0.461 250 E N 1.582 121.789 120.200 0.012 0.000 2.000 250 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 250 E C 1.953 178.569 176.600 0.027 0.000 1.011 250 E CA 0.816 57.226 56.400 0.017 0.000 0.836 250 E CB -0.367 29.343 29.700 0.017 0.000 0.778 250 E HN 0.030 nan 8.360 nan 0.000 0.462 251 K N 1.715 122.133 120.400 0.029 0.000 2.218 251 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 251 K C 2.004 178.631 176.600 0.044 0.000 1.046 251 K CA 1.092 57.403 56.287 0.040 0.000 0.933 251 K CB -0.168 32.350 32.500 0.030 0.000 0.728 251 K HN 0.031 nan 8.250 nan 0.000 0.454 252 K N 1.024 121.443 120.400 0.031 0.000 2.020 252 K HA -0.185 4.135 4.320 -0.000 0.000 0.212 252 K C 1.712 178.333 176.600 0.035 0.000 1.050 252 K CA 1.934 58.237 56.287 0.027 0.000 0.929 252 K CB 0.023 32.531 32.500 0.012 0.000 0.714 252 K HN 0.061 nan 8.250 nan 0.000 0.443 253 K N -0.107 120.312 120.400 0.031 0.000 2.418 253 K HA -0.012 4.308 4.320 -0.000 0.000 0.195 253 K C 2.057 178.696 176.600 0.064 0.000 1.035 253 K CA 0.290 56.596 56.287 0.032 0.000 1.003 253 K CB 0.102 32.609 32.500 0.011 0.000 0.793 253 K HN 0.122 nan 8.250 nan 0.000 0.494 254 R N 0.974 121.524 120.500 0.084 0.000 2.092 254 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 254 R C 1.761 178.226 176.300 0.274 0.000 1.119 254 R CA 1.103 57.285 56.100 0.138 0.000 0.970 254 R CB -0.015 30.358 30.300 0.122 0.000 0.864 254 R HN 0.158 nan 8.270 nan 0.000 0.440 255 L N -0.344 121.010 121.223 0.217 0.000 2.270 255 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 255 L C 2.364 179.409 176.870 0.292 0.000 1.104 255 L CA 0.588 55.579 54.840 0.253 0.000 0.804 255 L CB -0.200 41.901 42.059 0.069 0.000 0.937 255 L HN 0.198 nan 8.230 nan 0.000 0.450 256 S N 0.029 115.829 115.700 0.168 0.000 2.500 256 S HA -0.095 4.375 4.470 -0.000 0.000 0.239 256 S C 2.013 176.684 174.600 0.117 0.000 0.989 256 S CA 0.981 59.248 58.200 0.111 0.000 0.951 256 S CB 0.023 63.246 63.200 0.039 0.000 0.759 256 S HN 0.439 nan 8.310 nan 0.000 0.523 257 A N 0.165 123.070 122.820 0.142 0.000 2.014 257 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 257 A C 1.187 178.729 177.584 -0.071 0.000 1.163 257 A CA 0.748 52.779 52.037 -0.011 0.000 0.652 257 A CB -0.602 18.320 19.000 -0.129 0.000 0.808 257 A HN 0.585 nan 8.150 nan 0.000 0.449 258 F N 0.078 120.044 119.950 0.026 0.000 2.676 258 F HA 0.370 4.897 4.527 -0.000 0.000 0.300 258 F C 1.777 177.604 175.800 0.046 0.000 1.160 258 F CA 0.179 58.200 58.000 0.034 0.000 1.401 258 F CB -0.539 38.484 39.000 0.038 0.000 1.037 258 F HN 0.315 nan 8.300 nan 0.000 0.522 259 G N -0.003 108.903 108.800 0.177 0.000 2.168 259 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.263 259 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.263 259 G C 0.188 175.191 174.900 0.172 0.000 0.977 259 G CA 0.206 45.390 45.100 0.140 0.000 0.659 259 G HN 0.198 nan 8.290 nan 0.000 0.533 260 V N 0.946 120.981 119.914 0.201 0.000 2.555 260 V HA 0.324 4.444 4.120 -0.000 0.000 0.286 260 V C 0.804 176.988 176.094 0.150 0.000 1.044 260 V CA -0.495 61.920 62.300 0.191 0.000 1.026 260 V CB 1.080 33.001 31.823 0.163 0.000 0.981 260 V HN 0.381 nan 8.190 nan 0.000 0.480 261 N N 3.934 122.743 118.700 0.182 0.000 2.483 261 N HA 0.636 5.376 4.740 -0.000 0.000 0.269 261 N C -0.441 175.123 175.510 0.089 0.000 1.209 261 N CA -0.372 52.716 53.050 0.063 0.000 0.969 261 N CB 0.916 39.384 38.487 -0.031 0.000 1.173 261 N HN 0.717 nan 8.380 nan 0.000 0.475 262 I N -1.454 119.090 120.570 -0.044 0.000 2.560 262 I HA 0.418 4.588 4.170 -0.000 0.000 0.278 262 I C -1.286 174.738 176.117 -0.155 0.000 1.089 262 I CA -0.710 60.582 61.300 -0.013 0.000 1.086 262 I CB 0.474 38.459 38.000 -0.026 0.000 1.202 262 I HN 0.103 nan 8.210 nan 0.000 0.471 263 F N 2.812 122.580 119.950 -0.303 0.000 2.375 263 F HA 0.665 5.191 4.527 -0.000 0.000 0.333 263 F C 0.794 176.447 175.800 -0.245 0.000 1.104 263 F CA -0.252 57.504 58.000 -0.408 0.000 1.149 263 F CB 2.012 40.482 39.000 -0.884 0.000 1.190 263 F HN 0.370 nan 8.300 nan 0.000 0.533 264 T N 3.918 118.452 114.554 -0.033 0.000 2.881 264 T HA 0.626 4.976 4.350 -0.000 0.000 0.290 264 T C -0.954 173.768 174.700 0.038 0.000 1.000 264 T CA -0.609 61.496 62.100 0.007 0.000 0.978 264 T CB 1.304 70.158 68.868 -0.024 0.000 0.997 264 T HN 0.106 nan 8.240 nan 0.000 0.443 265 L N 3.366 124.632 121.223 0.073 0.000 2.317 265 L HA 0.406 4.746 4.340 -0.000 0.000 0.281 265 L C 1.191 178.090 176.870 0.049 0.000 1.024 265 L CA -0.615 54.274 54.840 0.081 0.000 0.810 265 L CB 0.990 43.123 42.059 0.123 0.000 1.240 265 L HN 0.635 nan 8.230 nan 0.000 0.427 266 E N 1.131 121.354 120.200 0.038 0.000 2.528 266 E HA 0.110 4.460 4.350 -0.000 0.000 0.237 266 E C -0.792 175.821 176.600 0.022 0.000 1.408 266 E CA -0.043 56.371 56.400 0.023 0.000 1.571 266 E CB -0.730 28.980 29.700 0.017 0.000 1.395 266 E HN 0.575 nan 8.360 nan 0.000 0.438 267 T N 0.623 115.193 114.554 0.026 0.000 2.868 267 T HA 0.163 4.513 4.350 -0.000 0.000 0.306 267 T C 0.327 175.039 174.700 0.020 0.000 1.224 267 T CA -0.820 61.291 62.100 0.019 0.000 1.012 267 T CB 1.685 70.564 68.868 0.018 0.000 1.221 267 T HN 0.173 nan 8.240 nan 0.000 0.499 268 E N 0.938 121.145 120.200 0.012 0.000 2.437 268 E HA 0.065 4.415 4.350 -0.000 0.000 0.189 268 E C -0.207 176.397 176.600 0.008 0.000 1.054 268 E CA -0.168 56.238 56.400 0.011 0.000 0.874 268 E CB 0.409 30.112 29.700 0.006 0.000 1.011 268 E HN 0.282 nan 8.360 nan 0.000 0.474 269 R N 1.741 122.245 120.500 0.007 0.000 2.514 269 R HA 0.257 4.597 4.340 -0.000 0.000 0.296 269 R C 0.259 176.560 176.300 0.001 0.000 1.012 269 R CA -0.743 55.356 56.100 -0.003 0.000 0.897 269 R CB 1.366 31.657 30.300 -0.014 0.000 1.184 269 R HN 0.126 nan 8.270 nan 0.000 0.440 270 I N 0.622 121.193 120.570 0.002 0.000 2.553 270 I HA 0.085 4.255 4.170 -0.000 0.000 0.295 270 I C 0.461 176.549 176.117 -0.048 0.000 1.128 270 I CA 0.074 61.379 61.300 0.007 0.000 2.128 270 I CB -0.915 37.097 38.000 0.020 0.000 1.543 270 I HN 0.566 nan 8.210 nan 0.000 0.970 271 Q N 2.925 122.699 119.800 -0.043 0.000 2.320 271 Q HA -0.048 4.292 4.340 -0.000 0.000 0.311 271 Q C 0.949 176.864 176.000 -0.142 0.000 1.083 271 Q CA -0.099 55.655 55.803 -0.082 0.000 1.001 271 Q CB 0.899 29.608 28.738 -0.048 0.000 1.074 271 Q HN 0.571 nan 8.270 nan 0.000 0.379 272 I N 6.489 126.911 120.570 -0.247 0.000 2.151 272 I HA -0.224 3.945 4.170 -0.000 0.000 0.243 272 I C -0.727 175.215 176.117 -0.291 0.000 1.080 272 I CA 1.304 62.350 61.300 -0.424 0.000 1.339 272 I CB -2.313 35.259 38.000 -0.714 0.000 1.039 272 I HN 0.656 nan 8.210 nan 0.000 0.409 273 P HA -0.122 nan 4.420 nan 0.000 0.219 273 P C 1.073 178.351 177.300 -0.037 0.000 1.146 273 P CA 1.334 64.384 63.100 -0.084 0.000 0.808 273 P CB 0.029 31.698 31.700 -0.052 0.000 0.779 274 D N -1.360 119.021 120.400 -0.032 0.000 2.123 274 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 274 D C 2.005 178.353 176.300 0.081 0.000 0.976 274 D CA 0.842 54.865 54.000 0.038 0.000 0.831 274 D CB -0.721 40.113 40.800 0.057 0.000 0.974 274 D HN -0.044 nan 8.370 nan 0.000 0.469 275 V N 1.247 121.146 119.914 -0.024 0.000 2.261 275 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 275 V C 2.682 178.741 176.094 -0.059 0.000 1.047 275 V CA 1.259 63.456 62.300 -0.171 0.000 1.015 275 V CB -0.665 30.807 31.823 -0.585 0.000 0.642 275 V HN 0.204 nan 8.190 nan 0.000 0.446 276 L N -0.096 121.105 121.223 -0.037 0.000 2.042 276 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 276 L C 2.640 179.591 176.870 0.136 0.000 1.076 276 L CA 1.841 56.728 54.840 0.079 0.000 0.749 276 L CB -0.699 41.424 42.059 0.106 0.000 0.893 276 L HN 0.313 nan 8.230 nan 0.000 0.432 277 K N 0.709 121.175 120.400 0.109 0.000 2.097 277 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 277 K C 1.844 178.546 176.600 0.171 0.000 1.049 277 K CA 1.433 57.791 56.287 0.118 0.000 0.933 277 K CB -0.200 32.348 32.500 0.080 0.000 0.717 277 K HN 0.092 nan 8.250 nan 0.000 0.442 278 I N 0.809 121.512 120.570 0.223 0.000 2.202 278 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 278 I C 2.144 178.446 176.117 0.308 0.000 1.091 278 I CA 1.123 62.592 61.300 0.283 0.000 1.368 278 I CB -1.031 37.215 38.000 0.411 0.000 1.058 278 I HN 0.145 nan 8.210 nan 0.000 0.410 279 L N 0.813 122.231 121.223 0.326 0.000 2.017 279 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 279 L C 2.752 179.820 176.870 0.330 0.000 1.073 279 L CA 1.448 56.497 54.840 0.347 0.000 0.745 279 L CB -0.843 41.371 42.059 0.258 0.000 0.894 279 L HN 0.180 nan 8.230 nan 0.000 0.432 280 A N -0.390 122.626 122.820 0.327 0.000 2.076 280 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 280 A C 2.169 179.981 177.584 0.380 0.000 1.160 280 A CA 1.639 53.947 52.037 0.451 0.000 0.653 280 A CB -0.372 18.801 19.000 0.289 0.000 0.801 280 A HN 0.497 nan 8.150 nan 0.000 0.455 281 E N -0.384 119.982 120.200 0.277 0.000 2.051 281 E HA -0.085 4.265 4.350 -0.000 0.000 0.189 281 E C 1.066 177.815 176.600 0.249 0.000 0.979 281 E CA 0.694 57.231 56.400 0.227 0.000 0.803 281 E CB -0.058 29.755 29.700 0.187 0.000 0.761 281 E HN 0.491 nan 8.360 nan 0.000 0.451 282 E N -0.032 120.348 120.200 0.301 0.000 2.505 282 E HA -0.026 4.324 4.350 -0.000 0.000 0.197 282 E C 1.028 177.814 176.600 0.310 0.000 1.111 282 E CA 0.629 57.239 56.400 0.349 0.000 0.887 282 E CB 0.248 30.282 29.700 0.557 0.000 0.913 282 E HN 0.454 nan 8.360 nan 0.000 0.517 283 G N 1.183 110.125 108.800 0.237 0.000 2.212 283 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.266 283 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.266 283 G C 0.438 175.299 174.900 -0.067 0.000 0.978 283 G CA 0.039 45.201 45.100 0.104 0.000 0.632 283 G HN 0.273 nan 8.290 nan 0.000 0.537 284 I N 1.175 121.764 120.570 0.032 0.000 2.598 284 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 284 I C 1.628 177.629 176.117 -0.193 0.000 1.140 284 I CA 0.547 61.817 61.300 -0.049 0.000 1.420 284 I CB 0.700 38.724 38.000 0.039 0.000 1.387 284 I HN 0.166 nan 8.210 nan 0.000 0.553 285 M N 4.407 123.825 119.600 -0.303 0.000 2.313 285 M HA 0.079 4.559 4.480 -0.000 0.000 0.273 285 M C -0.055 176.276 176.300 0.051 0.000 1.049 285 M CA 0.155 55.207 55.300 -0.415 0.000 1.004 285 M CB 0.285 32.480 32.600 -0.674 0.000 1.461 285 M HN 0.705 nan 8.290 nan 0.000 0.514 286 S N -0.418 115.353 115.700 0.119 0.000 2.535 286 S HA 0.701 5.171 4.470 -0.000 0.000 0.272 286 S C -0.907 173.866 174.600 0.288 0.000 1.149 286 S CA -0.883 57.497 58.200 0.299 0.000 0.888 286 S CB 2.193 65.568 63.200 0.292 0.000 1.110 286 S HN -0.070 nan 8.310 nan 0.000 0.463 287 V N 2.892 122.982 119.914 0.293 0.000 2.638 287 V HA 0.529 4.649 4.120 -0.000 0.000 0.306 287 V C -1.645 174.402 176.094 -0.078 0.000 1.052 287 V CA -0.693 61.670 62.300 0.105 0.000 0.885 287 V CB 1.729 33.588 31.823 0.061 0.000 0.999 287 V HN 0.956 nan 8.190 nan 0.000 0.424 288 Y N 4.632 124.711 120.300 -0.368 0.000 2.587 288 Y HA 0.636 5.186 4.550 -0.000 0.000 0.328 288 Y C -0.392 175.329 175.900 -0.299 0.000 0.980 288 Y CA -0.882 56.900 58.100 -0.530 0.000 1.272 288 Y CB 1.330 39.441 38.460 -0.581 0.000 1.094 288 Y HN 0.425 nan 8.280 nan 0.000 0.503 289 V N 7.392 126.992 119.914 -0.523 0.000 2.385 289 V HA 0.181 4.301 4.120 -0.000 0.000 0.269 289 V C 0.440 176.306 176.094 -0.379 0.000 1.043 289 V CA 0.023 62.041 62.300 -0.470 0.000 0.906 289 V CB 1.062 32.488 31.823 -0.661 0.000 0.995 289 V HN 0.849 nan 8.190 nan 0.000 0.467 290 E N 3.310 123.314 120.200 -0.326 0.000 2.572 290 E HA 0.287 4.637 4.350 -0.000 0.000 0.220 290 E C 0.741 177.260 176.600 -0.134 0.000 0.945 290 E CA -0.017 56.270 56.400 -0.187 0.000 1.070 290 E CB 1.058 30.553 29.700 -0.341 0.000 1.090 290 E HN 0.649 nan 8.360 nan 0.000 0.506 291 G N 0.568 109.188 108.800 -0.300 0.000 2.416 291 G HA2 0.540 4.500 3.960 -0.000 0.000 0.324 291 G HA3 0.540 4.500 3.960 -0.000 0.000 0.324 291 G C 0.082 174.716 174.900 -0.444 0.000 1.194 291 G CA -0.323 44.598 45.100 -0.299 0.000 0.922 291 G HN 0.511 nan 8.290 nan 0.000 0.467 292 G N 0.780 109.383 108.800 -0.328 0.000 3.307 292 G HA2 0.148 4.108 3.960 -0.000 0.000 0.686 292 G HA3 0.148 4.108 3.960 -0.000 0.000 0.686 292 G C 0.933 175.675 174.900 -0.264 0.000 0.983 292 G CA 0.382 45.328 45.100 -0.255 0.000 0.804 292 G HN 1.777 nan 8.290 nan 0.000 0.531 293 S N 1.402 117.050 115.700 -0.086 0.000 2.368 293 S HA 0.101 4.571 4.470 -0.000 0.000 0.224 293 S C 2.739 177.343 174.600 0.007 0.000 1.029 293 S CA 1.849 60.055 58.200 0.009 0.000 0.988 293 S CB -0.242 62.961 63.200 0.004 0.000 0.838 293 S HN 2.199 nan 8.310 nan 0.000 0.462 294 A N 1.761 124.564 122.820 -0.028 0.000 1.877 294 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 294 A C 2.442 180.022 177.584 -0.007 0.000 1.186 294 A CA 1.652 53.679 52.037 -0.016 0.000 0.620 294 A CB -1.215 17.768 19.000 -0.027 0.000 0.822 294 A HN 0.440 nan 8.150 nan 0.000 0.443 295 V N -0.247 119.636 119.914 -0.052 0.000 2.392 295 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 295 V C 2.280 178.457 176.094 0.139 0.000 1.059 295 V CA 2.425 64.724 62.300 -0.001 0.000 1.051 295 V CB -1.218 30.545 31.823 -0.099 0.000 0.658 295 V HN 0.746 nan 8.190 nan 0.000 0.455 296 H N -0.257 118.859 119.070 0.076 0.000 2.428 296 H HA -0.014 4.542 4.556 -0.000 0.000 0.296 296 H C 2.352 177.721 175.328 0.068 0.000 1.062 296 H CA 0.844 56.919 56.048 0.045 0.000 1.350 296 H CB -0.242 29.503 29.762 -0.029 0.000 1.403 296 H HN 0.492 nan 8.280 nan 0.000 0.533 297 G N 0.139 109.034 108.800 0.157 0.000 2.459 297 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 297 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 297 G C 1.819 176.759 174.900 0.067 0.000 1.183 297 G CA 1.070 46.220 45.100 0.084 0.000 0.776 297 G HN 0.302 nan 8.290 nan 0.000 0.552 298 S N 0.974 116.707 115.700 0.055 0.000 2.365 298 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 298 S C 2.007 176.618 174.600 0.019 0.000 1.037 298 S CA 1.526 59.716 58.200 -0.018 0.000 1.060 298 S CB -0.621 62.523 63.200 -0.092 0.000 0.974 298 S HN 0.321 nan 8.310 nan 0.000 0.427 299 F N 1.359 121.319 119.950 0.016 0.000 2.154 299 F HA -0.158 4.369 4.527 -0.000 0.000 0.301 299 F C 2.397 178.279 175.800 0.136 0.000 1.087 299 F CA 0.903 58.943 58.000 0.066 0.000 1.274 299 F CB -0.705 38.327 39.000 0.055 0.000 1.009 299 F HN 0.026 nan 8.300 nan 0.000 0.485 300 V N -0.357 119.694 119.914 0.229 0.000 2.323 300 V HA -0.243 3.877 4.120 -0.000 0.000 0.244 300 V C 2.528 178.799 176.094 0.296 0.000 1.041 300 V CA 1.631 64.047 62.300 0.194 0.000 1.025 300 V CB -0.512 31.337 31.823 0.043 0.000 0.656 300 V HN 0.192 nan 8.190 nan 0.000 0.451 301 K N 0.137 120.586 120.400 0.082 0.000 2.057 301 K HA -0.165 4.154 4.320 -0.000 0.000 0.207 301 K C 2.030 178.640 176.600 0.017 0.000 1.049 301 K CA 1.365 57.572 56.287 -0.132 0.000 0.931 301 K CB -0.171 32.163 32.500 -0.276 0.000 0.714 301 K HN 0.497 nan 8.250 nan 0.000 0.440 302 E N -0.650 119.578 120.200 0.048 0.000 2.418 302 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 302 E C 0.938 177.612 176.600 0.124 0.000 1.026 302 E CA 0.782 57.209 56.400 0.045 0.000 0.862 302 E CB -0.018 29.666 29.700 -0.028 0.000 0.799 302 E HN 0.539 nan 8.360 nan 0.000 0.518 303 G N 1.400 110.351 108.800 0.252 0.000 2.176 303 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.252 303 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.252 303 G C 0.375 175.360 174.900 0.141 0.000 1.024 303 G CA 0.314 45.555 45.100 0.236 0.000 0.755 303 G HN 0.337 nan 8.290 nan 0.000 0.507 304 C N 1.320 120.807 119.300 0.312 0.000 2.865 304 C HA 0.658 5.118 4.460 -0.000 0.000 0.545 304 C C 0.195 175.445 174.990 0.434 0.000 1.154 304 C CA -0.144 59.049 59.018 0.291 0.000 1.375 304 C CB -2.548 25.351 27.740 0.265 0.000 1.627 304 C HN 0.690 nan 8.230 nan 0.000 0.623 305 F N -1.036 118.934 119.950 0.033 0.000 2.678 305 F HA 0.592 5.119 4.527 -0.000 0.000 0.308 305 F C -0.142 175.531 175.800 -0.211 0.000 1.118 305 F CA -1.001 56.943 58.000 -0.094 0.000 0.959 305 F CB 1.102 40.045 39.000 -0.096 0.000 1.305 305 F HN -0.154 nan 8.300 nan 0.000 0.443 306 Q N 0.050 119.642 119.800 -0.347 0.000 2.316 306 Q HA 0.368 4.708 4.340 -0.000 0.000 0.235 306 Q C -0.838 174.994 176.000 -0.280 0.000 0.863 306 Q CA 0.451 55.935 55.803 -0.531 0.000 0.939 306 Q CB 1.068 29.137 28.738 -1.114 0.000 1.108 306 Q HN 0.722 nan 8.270 nan 0.000 0.522 307 E N 0.182 120.320 120.200 -0.104 0.000 2.291 307 E HA 0.326 4.676 4.350 -0.000 0.000 0.276 307 E C -1.219 175.349 176.600 -0.052 0.000 0.896 307 E CA -0.425 55.968 56.400 -0.013 0.000 0.774 307 E CB 1.822 31.555 29.700 0.055 0.000 1.227 307 E HN -0.018 nan 8.360 nan 0.000 0.413 308 I N 4.171 124.653 120.570 -0.145 0.000 2.378 308 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 308 I C -0.553 175.285 176.117 -0.464 0.000 0.992 308 I CA -0.733 60.306 61.300 -0.435 0.000 1.154 308 I CB 1.179 38.845 38.000 -0.557 0.000 1.315 308 I HN 0.477 nan 8.210 nan 0.000 0.448 309 I N 7.400 127.662 120.570 -0.514 0.000 2.468 309 I HA 0.383 4.553 4.170 -0.000 0.000 0.284 309 I C -0.812 175.179 176.117 -0.211 0.000 1.038 309 I CA -0.109 60.972 61.300 -0.365 0.000 1.083 309 I CB 1.376 39.214 38.000 -0.270 0.000 1.223 309 I HN 0.108 nan 8.210 nan 0.000 0.443 310 F N 5.356 125.076 119.950 -0.384 0.000 2.508 310 F HA 0.523 5.050 4.527 -0.000 0.000 0.325 310 F C -0.547 174.847 175.800 -0.676 0.000 1.090 310 F CA -1.562 56.153 58.000 -0.475 0.000 0.945 310 F CB 1.415 40.035 39.000 -0.635 0.000 1.156 310 F HN 0.226 nan 8.300 nan 0.000 0.463 311 Y N 2.805 122.965 120.300 -0.233 0.000 2.356 311 Y HA 0.485 5.035 4.550 -0.000 0.000 0.334 311 Y C -0.760 175.031 175.900 -0.182 0.000 0.958 311 Y CA -0.710 57.282 58.100 -0.181 0.000 1.196 311 Y CB 0.886 39.325 38.460 -0.034 0.000 1.137 311 Y HN 0.252 nan 8.280 nan 0.000 0.485 312 F N 2.194 122.232 119.950 0.147 0.000 2.420 312 F HA 0.703 5.230 4.527 -0.000 0.000 0.342 312 F C 0.420 176.273 175.800 0.089 0.000 1.113 312 F CA -1.435 56.618 58.000 0.088 0.000 1.059 312 F CB 1.185 40.215 39.000 0.052 0.000 1.128 312 F HN 0.473 nan 8.300 nan 0.000 0.475 313 A N 4.399 127.384 122.820 0.275 0.000 2.306 313 A HA 0.689 5.009 4.320 -0.000 0.000 0.330 313 A C -2.390 175.270 177.584 0.127 0.000 1.146 313 A CA -1.747 50.393 52.037 0.173 0.000 0.827 313 A CB 0.492 19.576 19.000 0.141 0.000 1.178 313 A HN 0.509 nan 8.150 nan 0.000 0.490 314 P HA 0.190 nan 4.420 nan 0.000 0.230 314 P C -0.983 176.345 177.300 0.047 0.000 1.791 314 P CA 0.423 63.558 63.100 0.058 0.000 1.020 314 P CB -0.555 31.174 31.700 0.049 0.000 1.977 315 K N 1.625 122.053 120.400 0.047 0.000 2.498 315 K HA 0.562 4.882 4.320 -0.000 0.000 0.254 315 K C -0.641 175.971 176.600 0.020 0.000 0.933 315 K CA -0.898 55.413 56.287 0.040 0.000 0.806 315 K CB 2.558 35.096 32.500 0.063 0.000 1.301 315 K HN 0.147 nan 8.250 nan 0.000 0.432 316 L N 4.032 125.263 121.223 0.014 0.000 2.333 316 L HA 0.480 4.819 4.340 -0.000 0.000 0.280 316 L C 0.649 177.525 176.870 0.010 0.000 1.004 316 L CA -0.473 54.367 54.840 -0.001 0.000 0.820 316 L CB 1.363 43.417 42.059 -0.008 0.000 1.247 316 L HN 0.675 nan 8.230 nan 0.000 0.416 317 I N 0.977 121.551 120.570 0.006 0.000 3.300 317 I HA 0.221 4.391 4.170 -0.000 0.000 0.279 317 I C 1.390 177.511 176.117 0.006 0.000 1.172 317 I CA 0.530 61.838 61.300 0.013 0.000 1.431 317 I CB 0.142 38.151 38.000 0.014 0.000 1.240 317 I HN 0.847 nan 8.210 nan 0.000 0.453 318 G N 1.350 110.147 108.800 -0.005 0.000 2.682 318 G HA2 0.023 3.983 3.960 -0.000 0.000 0.256 318 G HA3 0.023 3.983 3.960 -0.000 0.000 0.256 318 G C 0.386 175.285 174.900 -0.001 0.000 1.333 318 G CA -0.199 44.896 45.100 -0.008 0.000 0.904 318 G HN 1.245 nan 8.290 nan 0.000 0.569 319 G N -2.348 106.451 108.800 -0.002 0.000 3.436 319 G HA2 0.380 4.340 3.960 -0.000 0.000 0.685 319 G HA3 0.380 4.340 3.960 -0.000 0.000 0.685 319 G C -0.050 174.844 174.900 -0.009 0.000 1.039 319 G CA 0.486 45.593 45.100 0.011 0.000 0.879 319 G HN 1.945 nan 8.290 nan 0.000 0.478 320 T N 3.618 118.147 114.554 -0.042 0.000 2.932 320 T HA 0.442 4.792 4.350 -0.000 0.000 0.312 320 T C 1.073 175.687 174.700 -0.144 0.000 1.071 320 T CA 1.171 63.155 62.100 -0.193 0.000 1.128 320 T CB 0.332 69.013 68.868 -0.313 0.000 0.984 320 T HN 1.277 nan 8.240 nan 0.000 0.549 321 H N -2.336 116.730 119.070 -0.007 0.000 3.151 321 H HA -0.133 4.423 4.556 -0.000 0.000 0.230 321 H C 0.257 175.579 175.328 -0.010 0.000 1.186 321 H CA 0.568 56.611 56.048 -0.008 0.000 1.124 321 H CB -1.800 27.958 29.762 -0.007 0.000 1.208 321 H HN 0.803 nan 8.280 nan 0.000 0.318 322 A N 2.130 124.981 122.820 0.051 0.000 2.260 322 A HA 0.547 4.867 4.320 -0.000 0.000 0.314 322 A C -1.900 175.691 177.584 0.010 0.000 1.257 322 A CA -1.337 50.718 52.037 0.029 0.000 0.871 322 A CB 1.040 20.047 19.000 0.012 0.000 1.166 322 A HN -0.002 nan 8.150 nan 0.000 0.522 323 P HA 0.092 nan 4.420 nan 0.000 0.266 323 P C -0.163 177.130 177.300 -0.012 0.000 1.195 323 P CA 0.347 63.446 63.100 -0.002 0.000 0.768 323 P CB 0.830 32.526 31.700 -0.007 0.000 0.838 324 S N 1.915 117.606 115.700 -0.015 0.000 2.607 324 S HA 0.347 4.817 4.470 -0.000 0.000 0.303 324 S C 1.486 176.066 174.600 -0.032 0.000 1.086 324 S CA -1.016 57.170 58.200 -0.023 0.000 0.995 324 S CB 1.006 64.195 63.200 -0.018 0.000 1.084 324 S HN 0.319 nan 8.310 nan 0.000 0.507 325 L N 0.116 121.298 121.223 -0.068 0.000 2.064 325 L HA -0.173 4.167 4.340 -0.000 0.000 0.234 325 L C 0.440 177.288 176.870 -0.037 0.000 1.103 325 L CA 1.824 56.583 54.840 -0.135 0.000 0.824 325 L CB -0.452 41.436 42.059 -0.284 0.000 0.919 325 L HN 0.620 nan 8.230 nan 0.000 0.447 326 I N -0.786 119.788 120.570 0.006 0.000 2.418 326 I HA 0.175 4.345 4.170 -0.000 0.000 0.287 326 I C 0.056 176.196 176.117 0.039 0.000 1.008 326 I CA -0.276 61.057 61.300 0.057 0.000 1.104 326 I CB 1.715 39.767 38.000 0.087 0.000 1.264 326 I HN 0.163 nan 8.210 nan 0.000 0.438 327 S N 4.140 119.858 115.700 0.031 0.000 2.823 327 S HA 1.009 5.479 4.470 -0.000 0.000 0.316 327 S C 0.115 174.718 174.600 0.005 0.000 1.116 327 S CA -0.118 58.090 58.200 0.014 0.000 0.911 327 S CB 2.001 65.203 63.200 0.004 0.000 1.276 327 S HN 1.149 nan 8.310 nan 0.000 0.565 328 G N 0.383 109.179 108.800 -0.007 0.000 2.482 328 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.214 328 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.214 328 G C 0.282 175.162 174.900 -0.034 0.000 1.271 328 G CA 0.226 45.314 45.100 -0.020 0.000 0.944 328 G HN 0.683 nan 8.290 nan 0.000 0.568 329 E N 0.909 121.073 120.200 -0.059 0.000 2.002 329 E HA 0.174 4.524 4.350 -0.000 0.000 0.213 329 E C 1.766 178.303 176.600 -0.105 0.000 1.024 329 E CA 2.449 58.796 56.400 -0.089 0.000 0.876 329 E CB -1.088 28.534 29.700 -0.129 0.000 0.799 329 E HN 2.351 nan 8.360 nan 0.000 0.497 330 G N 0.178 108.868 108.800 -0.184 0.000 2.828 330 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.463 330 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.463 330 G C -0.658 174.066 174.900 -0.292 0.000 1.394 330 G CA -0.159 44.830 45.100 -0.185 0.000 0.862 330 G HN 0.115 nan 8.290 nan 0.000 0.540 331 F N 0.483 120.446 119.950 0.023 0.000 2.408 331 F HA 0.529 5.056 4.527 -0.000 0.000 0.344 331 F C 1.739 177.548 175.800 0.015 0.000 1.112 331 F CA -0.428 57.584 58.000 0.020 0.000 1.096 331 F CB 1.757 40.771 39.000 0.023 0.000 1.129 331 F HN 0.535 nan 8.300 nan 0.000 0.486 332 Q N 0.589 120.486 119.800 0.162 0.000 2.212 332 Q HA 0.008 4.348 4.340 -0.000 0.000 0.199 332 Q C 0.497 176.556 176.000 0.098 0.000 0.950 332 Q CA 0.548 56.410 55.803 0.098 0.000 0.863 332 Q CB 0.389 29.160 28.738 0.055 0.000 0.944 332 Q HN 0.563 nan 8.270 nan 0.000 0.465 333 S N -0.471 115.301 115.700 0.121 0.000 2.475 333 S HA 0.216 4.686 4.470 -0.000 0.000 0.298 333 S C 0.529 175.166 174.600 0.061 0.000 1.119 333 S CA -0.485 57.761 58.200 0.078 0.000 1.085 333 S CB 1.150 64.388 63.200 0.063 0.000 1.028 333 S HN 0.110 nan 8.310 nan 0.000 0.489 334 M N 5.282 124.899 119.600 0.029 0.000 2.117 334 M HA -0.048 4.432 4.480 -0.000 0.000 0.262 334 M C 2.019 178.300 176.300 -0.032 0.000 1.065 334 M CA 1.891 57.189 55.300 -0.003 0.000 1.114 334 M CB -0.683 31.917 32.600 -0.001 0.000 1.361 334 M HN 0.846 nan 8.290 nan 0.000 0.408 335 K N -1.421 118.970 120.400 -0.015 0.000 2.360 335 K HA -0.171 4.149 4.320 -0.000 0.000 0.201 335 K C 0.285 176.859 176.600 -0.043 0.000 1.046 335 K CA 1.904 58.176 56.287 -0.025 0.000 0.940 335 K CB -0.465 32.031 32.500 -0.006 0.000 0.748 335 K HN 0.281 nan 8.250 nan 0.000 0.465 336 D N 0.741 121.118 120.400 -0.039 0.000 2.340 336 D HA 0.052 4.692 4.640 -0.000 0.000 0.217 336 D C -0.750 175.333 176.300 -0.361 0.000 1.081 336 D CA 0.019 53.985 54.000 -0.057 0.000 0.842 336 D CB 0.853 41.731 40.800 0.129 0.000 0.934 336 D HN -0.007 nan 8.370 nan 0.000 0.511 337 V N 1.946 121.634 119.914 -0.376 0.000 2.432 337 V HA 0.286 4.406 4.120 -0.000 0.000 0.271 337 V C -2.187 173.664 176.094 -0.405 0.000 1.046 337 V CA -1.806 60.136 62.300 -0.597 0.000 0.945 337 V CB 1.225 32.861 31.823 -0.313 0.000 0.992 337 V HN -0.009 nan 8.190 nan 0.000 0.471 338 P HA 0.228 nan 4.420 nan 0.000 0.276 338 P C -0.772 176.435 177.300 -0.156 0.000 1.235 338 P CA -0.384 62.584 63.100 -0.220 0.000 0.772 338 P CB 0.664 32.274 31.700 -0.150 0.000 0.871 339 L N 4.569 125.717 121.223 -0.125 0.000 2.371 339 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 339 L C -0.651 176.148 176.870 -0.118 0.000 1.124 339 L CA 0.240 55.012 54.840 -0.114 0.000 0.816 339 L CB -0.111 41.893 42.059 -0.091 0.000 1.129 339 L HN 0.289 nan 8.230 nan 0.000 0.448 340 L N 3.039 124.170 121.223 -0.153 0.000 2.422 340 L HA 0.628 4.968 4.340 -0.000 0.000 0.263 340 L C -0.618 176.123 176.870 -0.216 0.000 1.110 340 L CA -0.953 53.781 54.840 -0.176 0.000 1.065 340 L CB 1.103 43.041 42.059 -0.203 0.000 1.701 340 L HN 0.612 nan 8.230 nan 0.000 0.548 341 Q N 0.120 119.776 119.800 -0.240 0.000 2.268 341 Q HA 0.393 4.733 4.340 -0.000 0.000 0.266 341 Q C -1.863 174.021 176.000 -0.193 0.000 1.006 341 Q CA -0.581 55.110 55.803 -0.187 0.000 0.824 341 Q CB 1.905 30.597 28.738 -0.077 0.000 1.306 341 Q HN 0.293 nan 8.270 nan 0.000 0.424 342 F N 1.909 121.849 119.950 -0.015 0.000 2.467 342 F HA 0.152 4.678 4.527 -0.000 0.000 0.362 342 F C 1.509 177.299 175.800 -0.016 0.000 1.090 342 F CA 0.345 58.332 58.000 -0.022 0.000 1.202 342 F CB 1.489 40.482 39.000 -0.011 0.000 1.113 342 F HN 0.629 nan 8.300 nan 0.000 0.541 343 T N -2.160 112.493 114.554 0.165 0.000 3.054 343 T HA 0.283 4.633 4.350 -0.000 0.000 0.255 343 T C -0.301 174.449 174.700 0.083 0.000 1.035 343 T CA -0.143 62.015 62.100 0.095 0.000 0.941 343 T CB -0.061 68.843 68.868 0.061 0.000 1.026 343 T HN 0.475 nan 8.240 nan 0.000 0.533 344 D N -0.248 120.209 120.400 0.095 0.000 2.734 344 D HA 0.422 5.062 4.640 -0.000 0.000 0.224 344 D C -1.887 174.411 176.300 -0.004 0.000 1.222 344 D CA -0.563 53.461 54.000 0.041 0.000 0.761 344 D CB 1.460 42.281 40.800 0.035 0.000 1.569 344 D HN 0.038 nan 8.370 nan 0.000 0.477 345 I N 2.544 123.098 120.570 -0.027 0.000 2.497 345 I HA 0.372 4.542 4.170 -0.000 0.000 0.284 345 I C -0.731 175.365 176.117 -0.035 0.000 1.060 345 I CA -0.452 60.812 61.300 -0.060 0.000 1.071 345 I CB 1.333 39.287 38.000 -0.076 0.000 1.216 345 I HN 0.332 nan 8.210 nan 0.000 0.442 346 T N 4.757 119.288 114.554 -0.038 0.000 2.881 346 T HA 0.340 4.690 4.350 -0.000 0.000 0.291 346 T C -0.309 174.389 174.700 -0.004 0.000 0.990 346 T CA -0.574 61.517 62.100 -0.015 0.000 0.976 346 T CB 2.254 71.120 68.868 -0.004 0.000 0.970 346 T HN 0.489 nan 8.240 nan 0.000 0.438 347 Q N 2.664 122.471 119.800 0.012 0.000 2.304 347 Q HA 0.527 4.867 4.340 -0.000 0.000 0.260 347 Q C -0.980 175.049 176.000 0.047 0.000 0.965 347 Q CA -0.214 55.607 55.803 0.030 0.000 0.898 347 Q CB 0.496 29.249 28.738 0.025 0.000 1.196 347 Q HN 0.628 nan 8.270 nan 0.000 0.402 348 I N 4.705 125.320 120.570 0.075 0.000 2.542 348 I HA 0.368 4.538 4.170 -0.000 0.000 0.278 348 I C 0.446 176.619 176.117 0.093 0.000 1.069 348 I CA -0.311 61.046 61.300 0.095 0.000 1.100 348 I CB 1.097 39.189 38.000 0.155 0.000 1.204 348 I HN 0.980 nan 8.210 nan 0.000 0.470 349 G N 5.628 114.467 108.800 0.066 0.000 2.539 349 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.256 349 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.256 349 G C 0.567 175.502 174.900 0.058 0.000 1.233 349 G CA -0.019 45.115 45.100 0.057 0.000 0.936 349 G HN 0.666 nan 8.290 nan 0.000 0.571 350 R N 1.183 121.718 120.500 0.059 0.000 2.316 350 R HA 0.120 4.459 4.340 -0.000 0.000 0.202 350 R C -0.017 176.330 176.300 0.078 0.000 1.029 350 R CA 1.008 57.143 56.100 0.058 0.000 1.018 350 R CB -0.145 30.186 30.300 0.051 0.000 0.888 350 R HN 0.530 nan 8.270 nan 0.000 0.471 351 D N 0.466 120.926 120.400 0.101 0.000 2.326 351 D HA 0.309 4.949 4.640 -0.000 0.000 0.251 351 D C -0.007 176.365 176.300 0.120 0.000 1.023 351 D CA -0.432 53.648 54.000 0.133 0.000 0.966 351 D CB 1.711 42.619 40.800 0.180 0.000 1.156 351 D HN -0.201 nan 8.370 nan 0.000 0.494 352 I N 0.840 121.487 120.570 0.128 0.000 2.406 352 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 352 I C 0.278 176.384 176.117 -0.018 0.000 0.999 352 I CA -0.706 60.636 61.300 0.071 0.000 1.124 352 I CB 1.446 39.504 38.000 0.097 0.000 1.289 352 I HN 0.222 nan 8.210 nan 0.000 0.441 353 K N 7.526 127.853 120.400 -0.122 0.000 2.235 353 K HA 0.645 4.965 4.320 -0.000 0.000 0.266 353 K C -1.623 174.817 176.600 -0.267 0.000 0.980 353 K CA -0.497 55.567 56.287 -0.372 0.000 0.849 353 K CB 1.248 33.451 32.500 -0.495 0.000 1.098 353 K HN 0.566 nan 8.250 nan 0.000 0.445 354 L N 3.655 124.697 121.223 -0.302 0.000 2.322 354 L HA 0.410 4.750 4.340 -0.000 0.000 0.281 354 L C -0.154 176.631 176.870 -0.142 0.000 1.014 354 L CA -0.888 53.855 54.840 -0.162 0.000 0.815 354 L CB 1.982 43.990 42.059 -0.085 0.000 1.247 354 L HN 0.795 nan 8.230 nan 0.000 0.421 355 T N 1.022 115.560 114.554 -0.025 0.000 2.841 355 T HA 0.826 5.176 4.350 -0.000 0.000 0.285 355 T C -0.741 174.004 174.700 0.076 0.000 0.991 355 T CA -0.427 61.650 62.100 -0.038 0.000 0.966 355 T CB 1.788 70.643 68.868 -0.022 0.000 0.962 355 T HN 0.737 nan 8.240 nan 0.000 0.438 356 A N 3.890 126.688 122.820 -0.036 0.000 2.469 356 A HA 0.922 5.242 4.320 -0.000 0.000 0.299 356 A C -0.824 176.706 177.584 -0.090 0.000 1.098 356 A CA -0.999 50.983 52.037 -0.092 0.000 0.737 356 A CB 1.588 20.388 19.000 -0.333 0.000 1.312 356 A HN 0.868 nan 8.150 nan 0.000 0.414 357 K N 1.137 121.483 120.400 -0.090 0.000 2.435 357 K HA 0.579 4.899 4.320 -0.000 0.000 0.251 357 K C -2.918 173.620 176.600 -0.104 0.000 0.954 357 K CA -2.005 54.240 56.287 -0.069 0.000 0.820 357 K CB 2.599 35.073 32.500 -0.043 0.000 1.292 357 K HN 0.523 nan 8.250 nan 0.000 0.436 358 P HA -0.082 nan 4.420 nan 0.000 0.271 358 P C -0.179 177.041 177.300 -0.133 0.000 1.218 358 P CA 0.127 63.115 63.100 -0.186 0.000 0.780 358 P CB 0.199 31.690 31.700 -0.348 0.000 0.901 359 T N 0.000 114.485 114.554 -0.115 0.000 3.816 359 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 359 T CA 0.000 62.050 62.100 -0.084 0.000 1.349 359 T CB 0.000 68.823 68.868 -0.076 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658