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 1dcc_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPFGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLENG ITFPKDAPSP FIFKTLEEQG L 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.662 176.870 -0.346 0.000 1.165 4 L CA 0.000 54.698 54.840 -0.237 0.000 0.813 4 L CB 0.000 41.844 42.059 -0.359 0.000 0.961 5 V N 0.820 120.467 119.914 -0.445 0.000 2.525 5 V HA 0.474 4.594 4.120 0.001 0.000 0.299 5 V C -0.925 174.828 176.094 -0.569 0.000 1.034 5 V CA -0.637 61.427 62.300 -0.393 0.000 0.863 5 V CB 1.875 33.575 31.823 -0.206 0.000 0.999 5 V HN 0.624 nan 8.190 nan 0.000 0.423 6 H N 3.535 122.376 119.070 -0.380 0.000 2.638 6 H HA 0.488 5.044 4.556 0.001 0.000 0.303 6 H C -0.564 174.382 175.328 -0.637 0.000 1.034 6 H CA -0.399 55.166 56.048 -0.806 0.000 1.225 6 H CB 1.964 30.891 29.762 -1.392 0.000 1.394 6 H HN 0.391 nan 8.280 nan 0.000 0.477 7 V N 2.613 122.385 119.914 -0.235 0.000 2.407 7 V HA 0.317 4.438 4.120 0.001 0.000 0.278 7 V C 0.796 176.913 176.094 0.039 0.000 1.037 7 V CA -0.915 61.315 62.300 -0.117 0.000 0.900 7 V CB 1.197 32.988 31.823 -0.054 0.000 0.983 7 V HN 0.867 nan 8.190 nan 0.000 0.459 8 A N 4.011 126.768 122.820 -0.106 0.000 2.492 8 A HA 0.468 4.789 4.320 0.001 0.000 0.254 8 A C 0.464 178.084 177.584 0.059 0.000 1.091 8 A CA 0.209 52.227 52.037 -0.032 0.000 0.768 8 A CB 0.311 19.142 19.000 -0.283 0.000 1.028 8 A HN 0.806 nan 8.150 nan 0.000 0.498 9 S N 2.827 118.584 115.700 0.094 0.000 2.640 9 S HA 0.436 4.907 4.470 0.001 0.000 0.320 9 S C -0.252 174.417 174.600 0.116 0.000 1.097 9 S CA -0.586 57.672 58.200 0.097 0.000 1.092 9 S CB 0.348 63.609 63.200 0.102 0.000 0.988 9 S HN 0.699 nan 8.310 nan 0.000 0.470 10 V N 4.805 124.798 119.914 0.131 0.000 2.814 10 V HA 0.005 4.125 4.120 0.001 0.000 0.307 10 V C 0.570 176.793 176.094 0.216 0.000 1.089 10 V CA 0.221 62.636 62.300 0.192 0.000 1.212 10 V CB 0.070 32.005 31.823 0.187 0.000 0.912 10 V HN 0.821 nan 8.190 nan 0.000 0.497 11 E N 3.345 123.740 120.200 0.324 0.000 2.415 11 E HA 0.046 4.397 4.350 0.001 0.000 0.260 11 E C 0.212 176.910 176.600 0.164 0.000 1.016 11 E CA 0.118 56.696 56.400 0.298 0.000 0.924 11 E CB 0.131 30.129 29.700 0.497 0.000 0.961 11 E HN 0.463 nan 8.360 nan 0.000 0.459 12 K N 2.148 122.615 120.400 0.110 0.000 2.440 12 K HA -0.034 4.287 4.320 0.001 0.000 0.275 12 K C 0.917 177.507 176.600 -0.016 0.000 1.082 12 K CA 1.114 57.433 56.287 0.052 0.000 1.135 12 K CB -0.225 32.304 32.500 0.047 0.000 0.864 12 K HN 0.758 nan 8.250 nan 0.000 0.479 13 G N 3.371 112.163 108.800 -0.012 0.000 2.162 13 G HA2 -0.246 3.715 3.960 0.001 0.000 0.260 13 G HA3 -0.246 3.715 3.960 0.001 0.000 0.260 13 G C -0.240 174.586 174.900 -0.123 0.000 0.976 13 G CA -0.028 45.036 45.100 -0.060 0.000 0.655 13 G HN 0.543 nan 8.290 nan 0.000 0.533 14 R N 0.431 120.864 120.500 -0.111 0.000 2.540 14 R HA 0.787 5.128 4.340 0.001 0.000 0.287 14 R C 0.532 176.869 176.300 0.063 0.000 0.980 14 R CA 0.223 56.197 56.100 -0.210 0.000 0.966 14 R CB 1.605 31.628 30.300 -0.462 0.000 1.106 14 R HN 0.666 nan 8.270 nan 0.000 0.480 15 S N 0.200 115.917 115.700 0.028 0.000 2.841 15 S HA 0.193 4.664 4.470 0.001 0.000 0.318 15 S C 0.916 175.634 174.600 0.197 0.000 1.127 15 S CA -0.669 57.654 58.200 0.205 0.000 0.883 15 S CB 0.514 63.792 63.200 0.131 0.000 1.271 15 S HN 0.612 nan 8.310 nan 0.000 0.567 16 Y N 2.077 122.327 120.300 -0.084 0.000 2.014 16 Y HA -0.223 4.327 4.550 0.001 0.000 0.272 16 Y C 2.151 177.980 175.900 -0.119 0.000 1.164 16 Y CA 2.915 60.753 58.100 -0.438 0.000 1.114 16 Y CB -1.214 37.076 38.460 -0.283 0.000 0.961 16 Y HN 0.843 nan 8.280 nan 0.000 0.489 17 E N 0.497 120.566 120.200 -0.218 0.000 2.114 17 E HA -0.251 4.100 4.350 0.001 0.000 0.199 17 E C 1.876 178.335 176.600 -0.234 0.000 1.008 17 E CA 1.833 58.082 56.400 -0.251 0.000 0.810 17 E CB -0.484 29.179 29.700 -0.062 0.000 0.739 17 E HN 0.626 nan 8.360 nan 0.000 0.456 18 D N -0.253 120.013 120.400 -0.222 0.000 2.097 18 D HA -0.131 4.510 4.640 0.001 0.000 0.195 18 D C 1.856 178.000 176.300 -0.260 0.000 0.989 18 D CA 1.000 54.830 54.000 -0.284 0.000 0.827 18 D CB -0.282 40.143 40.800 -0.625 0.000 0.966 18 D HN 0.192 nan 8.370 nan 0.000 0.456 19 F N 1.142 121.070 119.950 -0.036 0.000 2.134 19 F HA -0.153 4.374 4.527 0.001 0.000 0.299 19 F C 2.686 178.202 175.800 -0.473 0.000 1.097 19 F CA 0.768 58.711 58.000 -0.096 0.000 1.264 19 F CB -0.616 38.498 39.000 0.190 0.000 1.001 19 F HN -0.118 nan 8.300 nan 0.000 0.479 20 Q N 0.966 120.540 119.800 -0.376 0.000 2.234 20 Q HA -0.190 4.151 4.340 0.001 0.000 0.206 20 Q C 1.820 177.630 176.000 -0.318 0.000 0.980 20 Q CA 1.688 57.203 55.803 -0.480 0.000 0.869 20 Q CB -0.262 28.176 28.738 -0.500 0.000 0.912 20 Q HN 0.317 nan 8.270 nan 0.000 0.436 21 K N -1.216 119.024 120.400 -0.267 0.000 2.103 21 K HA -0.027 4.294 4.320 0.001 0.000 0.204 21 K C 1.924 178.267 176.600 -0.428 0.000 1.052 21 K CA 1.122 57.297 56.287 -0.186 0.000 0.945 21 K CB 0.111 32.599 32.500 -0.019 0.000 0.722 21 K HN 0.063 nan 8.250 nan 0.000 0.443 22 V N 0.712 120.204 119.914 -0.703 0.000 2.307 22 V HA -0.271 3.850 4.120 0.001 0.000 0.245 22 V C 2.027 177.780 176.094 -0.567 0.000 1.045 22 V CA 1.671 63.370 62.300 -1.002 0.000 1.024 22 V CB -0.587 30.690 31.823 -0.909 0.000 0.651 22 V HN 0.274 nan 8.190 nan 0.000 0.449 23 Y N 1.768 121.674 120.300 -0.657 0.000 2.114 23 Y HA -0.326 4.224 4.550 0.001 0.000 0.282 23 Y C 2.357 178.056 175.900 -0.336 0.000 1.165 23 Y CA 2.301 60.056 58.100 -0.574 0.000 1.148 23 Y CB -0.680 37.282 38.460 -0.830 0.000 0.972 23 Y HN 0.360 nan 8.280 nan 0.000 0.504 24 N N -0.250 118.443 118.700 -0.012 0.000 2.104 24 N HA -0.229 4.512 4.740 0.001 0.000 0.190 24 N C 1.972 177.437 175.510 -0.075 0.000 1.024 24 N CA 0.888 53.949 53.050 0.017 0.000 0.853 24 N CB -0.351 38.158 38.487 0.037 0.000 1.008 24 N HN 0.498 nan 8.380 nan 0.000 0.424 25 A N 1.181 123.939 122.820 -0.102 0.000 1.898 25 A HA -0.080 4.240 4.320 0.001 0.000 0.216 25 A C 2.114 179.628 177.584 -0.118 0.000 1.181 25 A CA 0.948 52.952 52.037 -0.054 0.000 0.620 25 A CB -0.509 18.538 19.000 0.079 0.000 0.819 25 A HN 0.176 nan 8.150 nan 0.000 0.442 26 I N -0.274 120.182 120.570 -0.190 0.000 2.202 26 I HA -0.254 3.917 4.170 0.001 0.000 0.242 26 I C 3.006 179.067 176.117 -0.093 0.000 1.091 26 I CA 1.001 62.230 61.300 -0.118 0.000 1.368 26 I CB -0.407 37.475 38.000 -0.195 0.000 1.058 26 I HN 0.345 nan 8.210 nan 0.000 0.410 27 A N 1.080 123.747 122.820 -0.255 0.000 1.892 27 A HA -0.204 4.117 4.320 0.001 0.000 0.218 27 A C 2.303 179.858 177.584 -0.048 0.000 1.188 27 A CA 1.667 53.587 52.037 -0.196 0.000 0.631 27 A CB -1.010 17.827 19.000 -0.272 0.000 0.822 27 A HN 0.397 nan 8.150 nan 0.000 0.447 28 L N -0.906 120.293 121.223 -0.040 0.000 2.131 28 L HA -0.156 4.185 4.340 0.001 0.000 0.210 28 L C 2.602 179.472 176.870 0.001 0.000 1.092 28 L CA 1.783 56.618 54.840 -0.008 0.000 0.759 28 L CB -0.311 41.742 42.059 -0.010 0.000 0.903 28 L HN 0.448 nan 8.230 nan 0.000 0.435 29 K N 0.375 120.762 120.400 -0.022 0.000 2.296 29 K HA -0.095 4.225 4.320 0.001 0.000 0.200 29 K C 2.072 178.778 176.600 0.177 0.000 1.048 29 K CA 0.639 56.897 56.287 -0.047 0.000 0.966 29 K CB 0.148 32.436 32.500 -0.354 0.000 0.754 29 K HN 0.263 nan 8.250 nan 0.000 0.466 30 L N 0.338 121.708 121.223 0.245 0.000 2.109 30 L HA -0.093 4.247 4.340 0.001 0.000 0.207 30 L C 2.714 179.692 176.870 0.179 0.000 1.086 30 L CA 0.962 55.952 54.840 0.249 0.000 0.760 30 L CB -0.269 41.847 42.059 0.094 0.000 0.910 30 L HN 0.176 nan 8.230 nan 0.000 0.437 31 R N 0.226 120.795 120.500 0.115 0.000 2.081 31 R HA -0.238 4.103 4.340 0.001 0.000 0.235 31 R C 2.246 178.613 176.300 0.112 0.000 1.131 31 R CA 2.025 58.184 56.100 0.098 0.000 0.960 31 R CB -0.097 30.243 30.300 0.065 0.000 0.856 31 R HN 0.457 nan 8.270 nan 0.000 0.436 32 E N 0.139 120.400 120.200 0.101 0.000 2.072 32 E HA -0.137 4.213 4.350 0.001 0.000 0.190 32 E C -0.170 176.513 176.600 0.139 0.000 0.982 32 E CA 1.203 57.660 56.400 0.095 0.000 0.803 32 E CB 0.050 29.777 29.700 0.045 0.000 0.755 32 E HN 0.179 nan 8.360 nan 0.000 0.453 33 D N 1.975 122.489 120.400 0.191 0.000 2.713 33 D HA 0.000 4.641 4.640 0.001 0.000 0.229 33 D C -0.373 176.127 176.300 0.333 0.000 1.136 33 D CA 0.124 54.287 54.000 0.272 0.000 1.010 33 D CB 0.559 41.581 40.800 0.370 0.000 1.084 33 D HN 0.301 nan 8.370 nan 0.000 0.495 34 D N -1.216 119.337 120.400 0.255 0.000 2.340 34 D HA -0.091 4.549 4.640 0.001 0.000 0.220 34 D C 1.136 177.543 176.300 0.178 0.000 1.039 34 D CA 0.171 54.323 54.000 0.253 0.000 0.866 34 D CB 0.068 41.024 40.800 0.260 0.000 0.913 34 D HN 0.038 nan 8.370 nan 0.000 0.523 35 E N -0.564 119.664 120.200 0.047 0.000 2.285 35 E HA -0.070 4.281 4.350 0.001 0.000 0.194 35 E C 0.161 176.495 176.600 -0.443 0.000 0.997 35 E CA -0.164 55.957 56.400 -0.464 0.000 0.845 35 E CB -0.912 28.621 29.700 -0.279 0.000 0.782 35 E HN 0.605 nan 8.360 nan 0.000 0.491 36 Y N 2.250 122.384 120.300 -0.278 0.000 2.881 36 Y HA -0.018 4.533 4.550 0.001 0.000 0.335 36 Y C 0.429 176.121 175.900 -0.345 0.000 1.263 36 Y CA 0.287 58.160 58.100 -0.378 0.000 1.572 36 Y CB -0.159 37.833 38.460 -0.781 0.000 1.237 36 Y HN 0.066 nan 8.280 nan 0.000 0.568 37 D N 5.228 124.936 120.400 -1.153 0.000 2.737 37 D HA -0.297 4.344 4.640 0.001 0.000 0.238 37 D C -0.276 175.786 176.300 -0.396 0.000 1.157 37 D CA 1.422 54.946 54.000 -0.792 0.000 0.694 37 D CB -1.237 39.083 40.800 -0.800 0.000 1.021 37 D HN 0.847 nan 8.370 nan 0.000 0.420 38 N N 0.366 118.857 118.700 -0.348 0.000 2.740 38 N HA -0.295 4.445 4.740 0.001 0.000 0.248 38 N C -0.201 175.275 175.510 -0.058 0.000 1.062 38 N CA 1.281 54.221 53.050 -0.184 0.000 0.704 38 N CB -1.233 37.217 38.487 -0.061 0.000 0.968 38 N HN 0.631 nan 8.380 nan 0.000 0.547 39 Y N -3.678 116.592 120.300 -0.051 0.000 4.569 39 Y HA -0.275 4.277 4.550 0.002 0.000 0.237 39 Y C 1.517 177.416 175.900 -0.003 0.000 1.090 39 Y CA 0.897 58.993 58.100 -0.007 0.000 2.052 39 Y CB -2.194 36.271 38.460 0.008 0.000 1.621 39 Y HN 0.386 nan 8.280 nan 0.000 0.682 40 I N -0.494 120.085 120.570 0.015 0.000 2.703 40 I HA 0.251 4.422 4.170 0.001 0.000 0.259 40 I C 1.630 177.796 176.117 0.082 0.000 1.151 40 I CA 1.219 62.543 61.300 0.040 0.000 1.470 40 I CB 0.060 38.052 38.000 -0.014 0.000 1.112 40 I HN 0.517 nan 8.210 nan 0.000 0.437 41 G N -0.390 108.465 108.800 0.093 0.000 2.707 41 G HA2 -0.274 3.687 3.960 0.001 0.000 0.686 41 G HA3 -0.274 3.687 3.960 0.001 0.000 0.686 41 G C -0.373 174.637 174.900 0.182 0.000 1.315 41 G CA -0.516 44.688 45.100 0.174 0.000 0.832 41 G HN 0.093 nan 8.290 nan 0.000 0.573 42 Y N 1.653 121.962 120.300 0.015 0.000 2.529 42 Y HA 0.235 4.785 4.550 0.001 0.000 0.290 42 Y C 2.702 178.461 175.900 -0.233 0.000 1.177 42 Y CA 1.390 59.347 58.100 -0.238 0.000 1.305 42 Y CB 0.118 38.127 38.460 -0.752 0.000 1.047 42 Y HN 0.825 nan 8.280 nan 0.000 0.522 43 G N 1.653 110.460 108.800 0.013 0.000 2.553 43 G HA2 -0.267 3.693 3.960 0.001 0.000 0.218 43 G HA3 -0.267 3.693 3.960 0.001 0.000 0.218 43 G C -0.555 174.362 174.900 0.028 0.000 1.195 43 G CA 0.965 46.059 45.100 -0.009 0.000 0.779 43 G HN 0.281 nan 8.290 nan 0.000 0.577 44 P HA -0.067 nan 4.420 nan 0.000 0.215 44 P C 2.152 179.518 177.300 0.110 0.000 1.157 44 P CA 0.817 63.979 63.100 0.105 0.000 0.868 44 P CB -0.279 31.496 31.700 0.124 0.000 0.788 45 V N -0.523 119.454 119.914 0.104 0.000 2.469 45 V HA -0.221 3.899 4.120 0.001 0.000 0.251 45 V C 2.145 178.255 176.094 0.027 0.000 1.064 45 V CA 1.691 64.039 62.300 0.079 0.000 1.066 45 V CB -1.077 30.804 31.823 0.096 0.000 0.667 45 V HN 0.005 nan 8.190 nan 0.000 0.461 46 L N -1.289 119.929 121.223 -0.009 0.000 2.156 46 L HA -0.065 4.276 4.340 0.001 0.000 0.208 46 L C 2.415 179.336 176.870 0.086 0.000 1.095 46 L CA 0.825 55.652 54.840 -0.021 0.000 0.770 46 L CB -0.556 41.437 42.059 -0.110 0.000 0.914 46 L HN 0.197 nan 8.230 nan 0.000 0.439 47 V N 0.019 120.006 119.914 0.122 0.000 2.307 47 V HA -0.269 3.851 4.120 0.001 0.000 0.245 47 V C 2.684 178.968 176.094 0.316 0.000 1.045 47 V CA 1.757 64.191 62.300 0.223 0.000 1.024 47 V CB -0.582 31.332 31.823 0.152 0.000 0.651 47 V HN 0.432 nan 8.190 nan 0.000 0.449 48 R N -0.403 120.245 120.500 0.247 0.000 2.096 48 R HA -0.179 4.161 4.340 0.001 0.000 0.235 48 R C 2.269 178.646 176.300 0.129 0.000 1.127 48 R CA 1.651 57.930 56.100 0.298 0.000 0.968 48 R CB -0.332 30.053 30.300 0.141 0.000 0.861 48 R HN 0.443 nan 8.270 nan 0.000 0.440 49 L N 0.626 121.858 121.223 0.014 0.000 1.989 49 L HA -0.099 4.241 4.340 0.001 0.000 0.211 49 L C 2.233 179.087 176.870 -0.027 0.000 1.071 49 L CA 2.310 57.069 54.840 -0.135 0.000 0.749 49 L CB -0.804 41.140 42.059 -0.191 0.000 0.890 49 L HN 0.205 nan 8.230 nan 0.000 0.431 50 A N -0.485 122.422 122.820 0.146 0.000 1.972 50 A HA -0.248 4.073 4.320 0.001 0.000 0.219 50 A C 2.226 179.989 177.584 0.300 0.000 1.169 50 A CA 1.644 53.813 52.037 0.221 0.000 0.635 50 A CB -1.297 17.897 19.000 0.324 0.000 0.810 50 A HN 0.851 nan 8.150 nan 0.000 0.446 51 W N -0.217 121.240 121.300 0.262 0.000 2.443 51 W HA -0.125 4.536 4.660 0.001 0.000 0.296 51 W C 1.701 178.411 176.519 0.319 0.000 1.202 51 W CA 1.442 58.976 57.345 0.315 0.000 1.312 51 W CB -0.757 28.943 29.460 0.399 0.000 1.120 51 W HN 0.564 nan 8.180 nan 0.000 0.536 52 H N 1.390 120.177 119.070 -0.471 0.000 2.387 52 H HA -0.186 4.371 4.556 0.001 0.000 0.299 52 H C 2.241 177.388 175.328 -0.301 0.000 1.090 52 H CA 2.094 57.782 56.048 -0.600 0.000 1.332 52 H CB 0.053 29.573 29.762 -0.403 0.000 1.386 52 H HN 0.249 nan 8.280 nan 0.000 0.516 53 I N -1.266 119.271 120.570 -0.055 0.000 2.676 53 I HA -0.078 4.093 4.170 0.001 0.000 0.259 53 I C 1.819 177.975 176.117 0.065 0.000 1.194 53 I CA 1.159 62.468 61.300 0.014 0.000 1.473 53 I CB -0.140 37.878 38.000 0.029 0.000 1.096 53 I HN -0.098 nan 8.210 nan 0.000 0.443 54 S N 0.810 116.549 115.700 0.066 0.000 2.517 54 S HA 0.278 4.748 4.470 0.001 0.000 0.214 54 S C 1.867 176.549 174.600 0.137 0.000 0.991 54 S CA 0.490 58.754 58.200 0.107 0.000 0.906 54 S CB -0.049 63.234 63.200 0.137 0.000 0.789 54 S HN 0.684 nan 8.310 nan 0.000 0.513 55 G N 1.904 110.702 108.800 -0.003 0.000 2.920 55 G HA2 -0.033 3.928 3.960 0.001 0.000 0.208 55 G HA3 -0.033 3.928 3.960 0.001 0.000 0.208 55 G C 1.154 176.070 174.900 0.026 0.000 1.159 55 G CA 0.942 46.033 45.100 -0.015 0.000 0.784 55 G HN 0.577 nan 8.290 nan 0.000 0.535 56 T N -3.774 110.811 114.554 0.051 0.000 3.107 56 T HA 0.053 4.404 4.350 0.001 0.000 0.249 56 T C 0.724 175.512 174.700 0.146 0.000 1.096 56 T CA -0.840 61.300 62.100 0.068 0.000 1.012 56 T CB -0.012 68.898 68.868 0.069 0.000 0.977 56 T HN 0.180 nan 8.240 nan 0.000 0.527 57 W N 3.045 124.347 121.300 0.003 0.000 2.209 57 W HA 0.387 5.047 4.660 0.001 0.000 0.344 57 W C -0.476 176.033 176.519 -0.017 0.000 1.285 57 W CA -0.217 57.134 57.345 0.011 0.000 1.267 57 W CB 0.360 29.834 29.460 0.023 0.000 1.167 57 W HN 0.074 nan 8.180 nan 0.000 0.574 58 D N 4.504 124.450 120.400 -0.758 0.000 2.402 58 D HA 0.061 4.701 4.640 0.001 0.000 0.252 58 D C 0.940 176.523 176.300 -1.196 0.000 1.294 58 D CA -0.417 53.158 54.000 -0.709 0.000 0.948 58 D CB 1.023 41.654 40.800 -0.281 0.000 1.202 58 D HN 0.559 nan 8.370 nan 0.000 0.561 59 K N 2.958 122.476 120.400 -1.469 0.000 2.362 59 K HA -0.188 4.133 4.320 0.001 0.000 0.202 59 K C 0.753 176.931 176.600 -0.703 0.000 1.045 59 K CA 1.123 56.616 56.287 -1.323 0.000 0.936 59 K CB -0.149 31.834 32.500 -0.862 0.000 0.747 59 K HN 0.456 nan 8.250 nan 0.000 0.467 60 H N 1.498 120.317 119.070 -0.419 0.000 2.363 60 H HA -0.051 4.505 4.556 0.001 0.000 0.301 60 H C 0.629 175.844 175.328 -0.189 0.000 1.074 60 H CA 1.668 57.572 56.048 -0.241 0.000 1.354 60 H CB 0.101 29.755 29.762 -0.180 0.000 1.397 60 H HN 0.636 nan 8.280 nan 0.000 0.516 61 D N -1.738 118.609 120.400 -0.089 0.000 2.540 61 D HA 0.028 4.668 4.640 0.001 0.000 0.229 61 D C 0.367 176.632 176.300 -0.058 0.000 1.250 61 D CA -0.335 53.631 54.000 -0.058 0.000 0.817 61 D CB -0.223 40.556 40.800 -0.035 0.000 1.060 61 D HN -0.012 nan 8.370 nan 0.000 0.508 62 N N -0.041 118.588 118.700 -0.118 0.000 2.863 62 N HA -0.187 4.554 4.740 0.001 0.000 0.245 62 N C -0.313 175.325 175.510 0.213 0.000 1.001 62 N CA 1.449 54.544 53.050 0.076 0.000 0.901 62 N CB -1.655 36.896 38.487 0.106 0.000 1.124 62 N HN 0.624 nan 8.380 nan 0.000 0.582 63 T N -2.915 111.685 114.554 0.076 0.000 2.766 63 T HA 0.552 4.903 4.350 0.001 0.000 0.295 63 T C 1.304 176.140 174.700 0.226 0.000 1.024 63 T CA 0.373 62.568 62.100 0.159 0.000 1.018 63 T CB 1.123 70.035 68.868 0.074 0.000 1.002 63 T HN 1.090 nan 8.240 nan 0.000 0.532 64 G N -0.109 108.829 108.800 0.229 0.000 2.641 64 G HA2 0.327 4.288 3.960 0.001 0.000 0.254 64 G HA3 0.327 4.288 3.960 0.001 0.000 0.254 64 G C 0.426 175.534 174.900 0.347 0.000 1.315 64 G CA 0.073 45.322 45.100 0.248 0.000 0.907 64 G HN 2.807 nan 8.290 nan 0.000 0.572 65 G N -3.020 105.960 108.800 0.300 0.000 2.712 65 G HA2 0.313 4.273 3.960 0.001 0.000 0.683 65 G HA3 0.313 4.273 3.960 0.001 0.000 0.683 65 G C 1.139 176.109 174.900 0.117 0.000 1.320 65 G CA 1.093 46.303 45.100 0.183 0.000 0.847 65 G HN 2.469 nan 8.290 nan 0.000 0.553 66 S N -1.093 114.645 115.700 0.064 0.000 2.481 66 S HA -0.069 4.402 4.470 0.001 0.000 0.231 66 S C 1.853 176.513 174.600 0.099 0.000 0.996 66 S CA 1.688 59.949 58.200 0.101 0.000 0.942 66 S CB -0.312 62.937 63.200 0.082 0.000 0.768 66 S HN 1.346 nan 8.310 nan 0.000 0.520 67 Y N 2.985 123.224 120.300 -0.101 0.000 2.002 67 Y HA -0.181 4.370 4.550 0.001 0.000 0.268 67 Y C 2.449 178.305 175.900 -0.073 0.000 1.177 67 Y CA 1.904 59.913 58.100 -0.152 0.000 1.111 67 Y CB -1.057 37.189 38.460 -0.357 0.000 0.952 67 Y HN 0.349 nan 8.280 nan 0.000 0.491 68 G N -1.562 107.276 108.800 0.063 0.000 2.744 68 G HA2 0.154 4.115 3.960 0.001 0.000 0.211 68 G HA3 0.154 4.115 3.960 0.001 0.000 0.211 68 G C 1.262 176.210 174.900 0.079 0.000 1.143 68 G CA 0.432 45.564 45.100 0.053 0.000 0.788 68 G HN 1.052 nan 8.290 nan 0.000 0.534 69 G N 0.293 109.165 108.800 0.120 0.000 2.249 69 G HA2 -0.328 3.633 3.960 0.001 0.000 0.273 69 G HA3 -0.328 3.633 3.960 0.001 0.000 0.273 69 G C 1.252 176.289 174.900 0.228 0.000 1.036 69 G CA 1.506 46.727 45.100 0.201 0.000 0.824 69 G HN 1.119 nan 8.290 nan 0.000 0.504 70 T N -3.270 111.442 114.554 0.264 0.000 3.007 70 T HA -0.166 4.184 4.350 0.001 0.000 0.270 70 T C 1.843 176.696 174.700 0.255 0.000 1.107 70 T CA 1.542 63.825 62.100 0.304 0.000 1.118 70 T CB -0.220 68.876 68.868 0.379 0.000 0.889 70 T HN 0.847 nan 8.240 nan 0.000 0.506 71 Y N 3.441 123.850 120.300 0.181 0.000 2.446 71 Y HA -0.181 4.370 4.550 0.001 0.000 0.287 71 Y C 2.421 178.365 175.900 0.073 0.000 1.159 71 Y CA 1.251 59.421 58.100 0.118 0.000 1.297 71 Y CB -0.356 38.098 38.460 -0.011 0.000 0.974 71 Y HN 0.329 nan 8.280 nan 0.000 0.557 72 R N -0.982 119.496 120.500 -0.038 0.000 2.189 72 R HA -0.055 4.286 4.340 0.001 0.000 0.218 72 R C -0.353 175.643 176.300 -0.506 0.000 1.074 72 R CA 0.313 56.226 56.100 -0.312 0.000 0.991 72 R CB -0.751 29.432 30.300 -0.195 0.000 0.883 72 R HN 0.191 nan 8.270 nan 0.000 0.457 73 F N 2.163 122.069 119.950 -0.074 0.000 2.384 73 F HA 0.302 4.830 4.527 0.001 0.000 0.338 73 F C 1.577 177.320 175.800 -0.093 0.000 1.103 73 F CA -1.015 56.940 58.000 -0.075 0.000 1.157 73 F CB 1.178 40.176 39.000 -0.003 0.000 1.167 73 F HN -0.246 nan 8.300 nan 0.000 0.529 74 K N 1.510 121.984 120.400 0.124 0.000 2.032 74 K HA -0.321 4.000 4.320 0.001 0.000 0.218 74 K C 2.083 178.747 176.600 0.107 0.000 1.054 74 K CA 2.342 58.674 56.287 0.076 0.000 0.941 74 K CB -0.140 32.389 32.500 0.048 0.000 0.720 74 K HN 0.566 nan 8.250 nan 0.000 0.449 75 K N 0.946 121.406 120.400 0.101 0.000 2.074 75 K HA -0.264 4.057 4.320 0.001 0.000 0.209 75 K C 2.096 178.746 176.600 0.085 0.000 1.048 75 K CA 2.108 58.443 56.287 0.080 0.000 0.926 75 K CB -0.034 32.507 32.500 0.069 0.000 0.713 75 K HN 0.222 nan 8.250 nan 0.000 0.444 76 E N -0.734 119.534 120.200 0.113 0.000 2.076 76 E HA -0.154 4.196 4.350 0.001 0.000 0.190 76 E C 1.853 178.479 176.600 0.043 0.000 0.979 76 E CA 0.633 57.097 56.400 0.106 0.000 0.807 76 E CB -0.172 29.629 29.700 0.168 0.000 0.761 76 E HN 0.364 nan 8.360 nan 0.000 0.454 77 F N 2.013 121.801 119.950 -0.270 0.000 2.171 77 F HA -0.129 4.399 4.527 0.001 0.000 0.300 77 F C 1.627 177.311 175.800 -0.193 0.000 1.090 77 F CA 1.360 59.065 58.000 -0.491 0.000 1.293 77 F CB 0.043 38.638 39.000 -0.675 0.000 1.013 77 F HN 0.039 nan 8.300 nan 0.000 0.486 78 N N 0.532 119.222 118.700 -0.015 0.000 2.398 78 N HA -0.076 4.664 4.740 0.001 0.000 0.188 78 N C -0.241 175.252 175.510 -0.028 0.000 1.122 78 N CA 0.289 53.319 53.050 -0.032 0.000 0.866 78 N CB -0.648 37.869 38.487 0.050 0.000 0.970 78 N HN 0.288 nan 8.380 nan 0.000 0.462 79 D N 1.844 122.235 120.400 -0.015 0.000 2.487 79 D HA 0.006 4.647 4.640 0.001 0.000 0.243 79 D C -1.398 174.906 176.300 0.007 0.000 1.154 79 D CA -1.588 52.419 54.000 0.012 0.000 0.876 79 D CB 1.383 42.202 40.800 0.032 0.000 1.161 79 D HN 0.018 nan 8.370 nan 0.000 0.478 80 P HA -0.132 nan 4.420 nan 0.000 0.216 80 P C 1.038 178.369 177.300 0.051 0.000 1.150 80 P CA 1.136 64.250 63.100 0.024 0.000 0.843 80 P CB 0.130 31.847 31.700 0.027 0.000 0.787 81 S N -1.129 114.607 115.700 0.061 0.000 2.507 81 S HA -0.057 4.413 4.470 0.001 0.000 0.235 81 S C 1.264 175.987 174.600 0.206 0.000 0.988 81 S CA 0.817 59.081 58.200 0.107 0.000 0.944 81 S CB -0.742 62.474 63.200 0.027 0.000 0.762 81 S HN 0.210 nan 8.310 nan 0.000 0.526 82 N N 1.365 120.147 118.700 0.136 0.000 2.235 82 N HA 0.340 5.081 4.740 0.001 0.000 0.209 82 N C 0.024 175.546 175.510 0.020 0.000 1.122 82 N CA -0.053 53.091 53.050 0.157 0.000 0.845 82 N CB 0.204 38.783 38.487 0.155 0.000 1.004 82 N HN 0.363 nan 8.380 nan 0.000 0.499 83 A N -0.187 122.646 122.820 0.022 0.000 2.546 83 A HA 0.431 4.752 4.320 0.001 0.000 0.243 83 A C 1.514 179.084 177.584 -0.024 0.000 1.063 83 A CA 0.897 52.923 52.037 -0.018 0.000 0.757 83 A CB -0.309 18.698 19.000 0.011 0.000 0.991 83 A HN 0.463 nan 8.150 nan 0.000 0.503 84 G N 1.125 109.892 108.800 -0.054 0.000 2.268 84 G HA2 -0.274 3.686 3.960 0.001 0.000 0.240 84 G HA3 -0.274 3.686 3.960 0.001 0.000 0.240 84 G C 0.903 175.782 174.900 -0.036 0.000 1.010 84 G CA 0.443 45.510 45.100 -0.055 0.000 0.618 84 G HN 0.796 nan 8.290 nan 0.000 0.516 85 L N 1.923 123.111 121.223 -0.058 0.000 2.265 85 L HA -0.113 4.227 4.340 0.001 0.000 0.215 85 L C 3.229 180.142 176.870 0.072 0.000 1.117 85 L CA 1.791 56.602 54.840 -0.049 0.000 0.782 85 L CB -0.483 41.488 42.059 -0.146 0.000 0.914 85 L HN 0.596 nan 8.230 nan 0.000 0.441 86 Q N -0.147 119.670 119.800 0.030 0.000 2.197 86 Q HA -0.237 4.103 4.340 0.001 0.000 0.207 86 Q C 1.336 177.524 176.000 0.312 0.000 0.984 86 Q CA 1.567 57.478 55.803 0.180 0.000 0.869 86 Q CB -0.762 28.020 28.738 0.072 0.000 0.906 86 Q HN 0.539 nan 8.270 nan 0.000 0.426 87 N N 1.198 120.017 118.700 0.199 0.000 2.244 87 N HA -0.066 4.675 4.740 0.001 0.000 0.183 87 N C 1.944 177.589 175.510 0.225 0.000 1.016 87 N CA 1.466 54.647 53.050 0.218 0.000 0.866 87 N CB -0.553 38.039 38.487 0.175 0.000 0.980 87 N HN 0.529 nan 8.380 nan 0.000 0.430 88 G N -0.254 108.649 108.800 0.172 0.000 2.421 88 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 88 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 88 G C 1.374 176.399 174.900 0.209 0.000 1.143 88 G CA 0.003 45.170 45.100 0.113 0.000 0.784 88 G HN 0.260 nan 8.290 nan 0.000 0.541 89 F N 2.004 122.051 119.950 0.160 0.000 2.113 89 F HA -0.029 4.499 4.527 0.001 0.000 0.297 89 F C 2.868 178.808 175.800 0.234 0.000 1.103 89 F CA 1.897 60.061 58.000 0.272 0.000 1.248 89 F CB -0.130 39.169 39.000 0.499 0.000 0.999 89 F HN 0.034 nan 8.300 nan 0.000 0.475 90 K N -0.039 120.546 120.400 0.309 0.000 2.147 90 K HA -0.206 4.115 4.320 0.001 0.000 0.205 90 K C 1.882 178.471 176.600 -0.019 0.000 1.049 90 K CA 1.394 57.752 56.287 0.118 0.000 0.936 90 K CB -1.507 31.103 32.500 0.184 0.000 0.722 90 K HN 0.547 nan 8.250 nan 0.000 0.446 91 F N 1.048 120.882 119.950 -0.193 0.000 2.216 91 F HA 0.002 4.529 4.527 0.001 0.000 0.300 91 F C 1.655 177.283 175.800 -0.285 0.000 1.085 91 F CA 1.337 59.105 58.000 -0.388 0.000 1.326 91 F CB -0.113 38.482 39.000 -0.676 0.000 1.027 91 F HN -0.032 nan 8.300 nan 0.000 0.497 92 L N -0.337 120.908 121.223 0.037 0.000 2.418 92 L HA -0.040 4.300 4.340 0.001 0.000 0.218 92 L C 2.172 178.933 176.870 -0.180 0.000 1.125 92 L CA 0.498 55.309 54.840 -0.048 0.000 0.835 92 L CB -0.654 41.450 42.059 0.075 0.000 0.953 92 L HN 0.113 nan 8.230 nan 0.000 0.454 93 E N 0.786 120.828 120.200 -0.263 0.000 2.048 93 E HA -0.234 4.116 4.350 0.001 0.000 0.202 93 E C -0.641 175.869 176.600 -0.151 0.000 1.021 93 E CA 1.803 58.062 56.400 -0.235 0.000 0.825 93 E CB -0.866 28.692 29.700 -0.237 0.000 0.756 93 E HN 0.393 nan 8.360 nan 0.000 0.454 94 P HA -0.142 nan 4.420 nan 0.000 0.220 94 P C 1.255 178.472 177.300 -0.138 0.000 1.148 94 P CA 1.087 64.087 63.100 -0.167 0.000 0.803 94 P CB -0.052 31.520 31.700 -0.213 0.000 0.782 95 I N -0.994 119.492 120.570 -0.140 0.000 2.353 95 I HA -0.201 3.970 4.170 0.001 0.000 0.248 95 I C 2.539 178.700 176.117 0.074 0.000 1.119 95 I CA 1.470 62.745 61.300 -0.041 0.000 1.417 95 I CB -1.462 36.472 38.000 -0.110 0.000 1.078 95 I HN 0.132 nan 8.210 nan 0.000 0.421 96 H N 1.069 120.060 119.070 -0.132 0.000 2.357 96 H HA -0.144 4.412 4.556 0.001 0.000 0.301 96 H C 2.323 177.559 175.328 -0.154 0.000 1.082 96 H CA 1.425 57.378 56.048 -0.158 0.000 1.342 96 H CB 0.444 30.090 29.762 -0.193 0.000 1.389 96 H HN 0.019 nan 8.280 nan 0.000 0.511 97 K N 0.325 120.689 120.400 -0.061 0.000 2.209 97 K HA -0.143 4.178 4.320 0.001 0.000 0.204 97 K C 1.860 178.359 176.600 -0.168 0.000 1.048 97 K CA 1.394 57.597 56.287 -0.140 0.000 0.940 97 K CB -0.138 32.283 32.500 -0.133 0.000 0.729 97 K HN 0.585 nan 8.250 nan 0.000 0.451 98 E N -1.272 118.813 120.200 -0.192 0.000 2.299 98 E HA -0.005 4.346 4.350 0.001 0.000 0.193 98 E C -0.486 175.690 176.600 -0.707 0.000 0.998 98 E CA 0.577 56.718 56.400 -0.432 0.000 0.851 98 E CB 0.267 29.659 29.700 -0.514 0.000 0.795 98 E HN 0.472 nan 8.360 nan 0.000 0.492 99 F N 0.322 120.144 119.950 -0.213 0.000 2.622 99 F HA 0.327 4.854 4.527 0.001 0.000 0.338 99 F C -2.066 173.418 175.800 -0.525 0.000 1.334 99 F CA -2.124 55.606 58.000 -0.450 0.000 1.179 99 F CB 1.637 40.217 39.000 -0.700 0.000 1.471 99 F HN -0.046 nan 8.300 nan 0.000 0.576 100 P HA -0.136 nan 4.420 nan 0.000 0.230 100 P C 1.412 178.683 177.300 -0.049 0.000 1.158 100 P CA 1.081 64.098 63.100 -0.139 0.000 0.769 100 P CB -0.128 31.499 31.700 -0.122 0.000 0.807 101 W N -0.886 120.472 121.300 0.098 0.000 2.800 101 W HA 0.222 4.882 4.660 0.001 0.000 0.249 101 W C 0.578 177.173 176.519 0.126 0.000 1.294 101 W CA -0.558 56.837 57.345 0.083 0.000 1.402 101 W CB -1.256 28.233 29.460 0.047 0.000 1.126 101 W HN -0.117 nan 8.180 nan 0.000 0.652 102 I N 3.841 124.243 120.570 -0.281 0.000 2.575 102 I HA 0.010 4.180 4.170 0.001 0.000 0.285 102 I C 1.129 177.288 176.117 0.070 0.000 1.085 102 I CA 0.011 61.236 61.300 -0.125 0.000 1.403 102 I CB 1.032 38.705 38.000 -0.544 0.000 1.409 102 I HN -0.113 nan 8.210 nan 0.000 0.557 103 S N 4.266 120.030 115.700 0.106 0.000 2.600 103 S HA 0.158 4.629 4.470 0.001 0.000 0.265 103 S C 1.029 175.548 174.600 -0.135 0.000 1.325 103 S CA -0.444 57.773 58.200 0.028 0.000 1.002 103 S CB 1.537 64.737 63.200 -0.001 0.000 0.921 103 S HN 0.731 nan 8.310 nan 0.000 0.554 104 S N 1.920 117.520 115.700 -0.166 0.000 2.348 104 S HA -0.030 4.440 4.470 0.001 0.000 0.221 104 S C 2.210 176.440 174.600 -0.616 0.000 1.033 104 S CA 1.385 59.288 58.200 -0.494 0.000 1.010 104 S CB -1.305 61.727 63.200 -0.280 0.000 0.891 104 S HN 0.967 nan 8.310 nan 0.000 0.442 105 G N 1.763 110.426 108.800 -0.227 0.000 2.469 105 G HA2 -0.261 3.700 3.960 0.001 0.000 0.220 105 G HA3 -0.261 3.700 3.960 0.001 0.000 0.220 105 G C 1.036 175.940 174.900 0.008 0.000 1.136 105 G CA 1.205 46.281 45.100 -0.040 0.000 0.759 105 G HN 0.384 nan 8.290 nan 0.000 0.562 106 D N -0.096 120.314 120.400 0.016 0.000 2.117 106 D HA -0.075 4.566 4.640 0.001 0.000 0.198 106 D C 2.392 178.795 176.300 0.172 0.000 0.982 106 D CA 0.455 54.616 54.000 0.268 0.000 0.828 106 D CB -0.288 40.763 40.800 0.419 0.000 0.967 106 D HN 0.228 nan 8.370 nan 0.000 0.464 107 L N 0.218 121.339 121.223 -0.171 0.000 2.017 107 L HA -0.139 4.201 4.340 0.001 0.000 0.208 107 L C 1.957 178.750 176.870 -0.128 0.000 1.073 107 L CA 1.558 56.204 54.840 -0.323 0.000 0.745 107 L CB -0.801 40.842 42.059 -0.694 0.000 0.894 107 L HN -0.111 nan 8.230 nan 0.000 0.432 108 F N -0.130 119.814 119.950 -0.009 0.000 2.171 108 F HA -0.134 4.393 4.527 0.001 0.000 0.300 108 F C 2.832 178.662 175.800 0.050 0.000 1.090 108 F CA 1.079 59.092 58.000 0.021 0.000 1.293 108 F CB -1.682 37.349 39.000 0.052 0.000 1.013 108 F HN 0.330 nan 8.300 nan 0.000 0.486 109 S N -0.062 115.817 115.700 0.299 0.000 2.395 109 S HA -0.105 4.366 4.470 0.001 0.000 0.225 109 S C 1.981 176.688 174.600 0.178 0.000 1.027 109 S CA 0.671 59.038 58.200 0.279 0.000 0.965 109 S CB -0.990 62.436 63.200 0.375 0.000 0.812 109 S HN 0.267 nan 8.310 nan 0.000 0.482 110 L N 2.950 124.182 121.223 0.014 0.000 2.083 110 L HA 0.176 4.517 4.340 0.001 0.000 0.209 110 L C 2.386 179.146 176.870 -0.184 0.000 1.083 110 L CA 1.852 56.468 54.840 -0.372 0.000 0.752 110 L CB -1.382 40.303 42.059 -0.624 0.000 0.899 110 L HN 0.389 nan 8.230 nan 0.000 0.433 111 G N -1.165 107.590 108.800 -0.074 0.000 2.422 111 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 111 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 111 G C 1.506 176.411 174.900 0.008 0.000 1.146 111 G CA 0.591 45.659 45.100 -0.052 0.000 0.769 111 G HN 0.588 nan 8.290 nan 0.000 0.547 112 G N 0.429 109.302 108.800 0.122 0.000 2.402 112 G HA2 -0.125 3.836 3.960 0.001 0.000 0.216 112 G HA3 -0.125 3.836 3.960 0.001 0.000 0.216 112 G C 1.763 176.846 174.900 0.305 0.000 1.162 112 G CA 1.168 46.429 45.100 0.270 0.000 0.777 112 G HN 0.309 nan 8.290 nan 0.000 0.539 113 V N 1.106 121.175 119.914 0.259 0.000 2.407 113 V HA -0.169 3.952 4.120 0.001 0.000 0.248 113 V C 3.132 179.322 176.094 0.161 0.000 1.055 113 V CA 2.292 64.753 62.300 0.268 0.000 1.049 113 V CB -0.889 31.078 31.823 0.239 0.000 0.662 113 V HN 0.381 nan 8.190 nan 0.000 0.455 114 T N 0.366 114.925 114.554 0.007 0.000 2.821 114 T HA -0.089 4.261 4.350 0.001 0.000 0.267 114 T C 2.100 176.717 174.700 -0.140 0.000 1.046 114 T CA 1.441 63.421 62.100 -0.200 0.000 1.139 114 T CB -0.379 68.154 68.868 -0.558 0.000 0.871 114 T HN 0.561 nan 8.240 nan 0.000 0.454 115 A N 1.235 124.005 122.820 -0.084 0.000 1.877 115 A HA -0.065 4.255 4.320 0.001 0.000 0.216 115 A C 2.588 180.136 177.584 -0.059 0.000 1.186 115 A CA 1.479 53.476 52.037 -0.066 0.000 0.620 115 A CB -1.115 17.864 19.000 -0.036 0.000 0.822 115 A HN 0.342 nan 8.150 nan 0.000 0.443 116 V N 0.319 120.188 119.914 -0.076 0.000 2.287 116 V HA -0.355 3.765 4.120 0.001 0.000 0.248 116 V C 2.671 178.615 176.094 -0.249 0.000 1.053 116 V CA 2.357 64.506 62.300 -0.251 0.000 1.027 116 V CB -1.090 30.498 31.823 -0.392 0.000 0.646 116 V HN 0.676 nan 8.190 nan 0.000 0.447 117 Q N -0.542 119.199 119.800 -0.099 0.000 2.084 117 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 117 Q C 2.195 178.202 176.000 0.012 0.000 0.978 117 Q CA 1.267 57.054 55.803 -0.026 0.000 0.844 117 Q CB -0.239 28.584 28.738 0.142 0.000 0.898 117 Q HN 0.582 nan 8.270 nan 0.000 0.426 118 E N 0.380 120.589 120.200 0.014 0.000 2.347 118 E HA -0.033 4.317 4.350 0.001 0.000 0.196 118 E C 1.323 177.936 176.600 0.021 0.000 1.008 118 E CA 0.703 57.117 56.400 0.023 0.000 0.852 118 E CB 0.061 29.751 29.700 -0.016 0.000 0.783 118 E HN 0.453 nan 8.360 nan 0.000 0.505 119 M N -0.013 119.588 119.600 0.001 0.000 2.530 119 M HA 0.043 4.524 4.480 0.001 0.000 0.231 119 M C -0.199 176.140 176.300 0.066 0.000 1.180 119 M CA 0.286 55.611 55.300 0.043 0.000 0.985 119 M CB 0.099 32.742 32.600 0.072 0.000 1.623 119 M HN -0.056 nan 8.290 nan 0.000 0.475 120 Q N -1.539 118.279 119.800 0.030 0.000 2.424 120 Q HA -0.133 4.208 4.340 0.001 0.000 0.234 120 Q C 0.550 176.540 176.000 -0.017 0.000 0.748 120 Q CA 0.362 56.199 55.803 0.056 0.000 1.286 120 Q CB -2.166 26.645 28.738 0.121 0.000 1.494 120 Q HN 0.747 nan 8.270 nan 0.000 0.683 121 G N 1.110 109.739 108.800 -0.284 0.000 2.570 121 G HA2 0.460 4.421 3.960 0.001 0.000 0.276 121 G HA3 0.460 4.421 3.960 0.001 0.000 0.276 121 G C -2.124 172.332 174.900 -0.740 0.000 1.346 121 G CA -0.607 43.959 45.100 -0.889 0.000 1.034 121 G HN 0.042 nan 8.290 nan 0.000 0.512 122 P HA 0.252 nan 4.420 nan 0.000 0.276 122 P C -0.675 176.469 177.300 -0.260 0.000 1.252 122 P CA -0.616 62.195 63.100 -0.483 0.000 0.802 122 P CB 0.785 32.210 31.700 -0.458 0.000 1.035 123 K N 1.393 121.731 120.400 -0.104 0.000 2.322 123 K HA 0.340 4.660 4.320 0.001 0.000 0.283 123 K C 0.080 176.672 176.600 -0.014 0.000 1.042 123 K CA -0.264 56.002 56.287 -0.035 0.000 0.958 123 K CB 0.144 32.637 32.500 -0.012 0.000 0.984 123 K HN 0.423 nan 8.250 nan 0.000 0.473 124 I N 5.781 126.379 120.570 0.048 0.000 2.355 124 I HA 0.230 4.400 4.170 0.001 0.000 0.288 124 I C -2.191 173.985 176.117 0.099 0.000 0.999 124 I CA -2.536 58.824 61.300 0.099 0.000 1.163 124 I CB 1.296 39.428 38.000 0.219 0.000 1.316 124 I HN 0.125 nan 8.210 nan 0.000 0.454 125 P HA 0.085 nan 4.420 nan 0.000 0.271 125 P C -1.021 176.317 177.300 0.063 0.000 1.216 125 P CA 0.123 63.216 63.100 -0.013 0.000 0.776 125 P CB 0.698 32.345 31.700 -0.087 0.000 0.881 126 W N 4.145 125.340 121.300 -0.176 0.000 2.950 126 W HA 0.531 5.192 4.660 0.002 0.000 0.340 126 W C -1.019 175.343 176.519 -0.261 0.000 1.139 126 W CA -0.662 56.607 57.345 -0.126 0.000 1.188 126 W CB 1.869 31.387 29.460 0.096 0.000 1.426 126 W HN 0.213 nan 8.180 nan 0.000 0.531 127 R N 3.592 123.373 120.500 -1.199 0.000 2.621 127 R HA 0.565 4.906 4.340 0.001 0.000 0.292 127 R C -0.375 174.851 176.300 -1.790 0.000 0.969 127 R CA -0.788 54.517 56.100 -1.325 0.000 0.887 127 R CB 1.290 30.968 30.300 -1.037 0.000 1.180 127 R HN 0.664 nan 8.270 nan 0.000 0.450 128 C N -0.558 117.924 119.300 -1.363 0.000 2.403 128 C HA 0.920 5.380 4.460 0.001 0.000 0.361 128 C C 1.368 176.195 174.990 -0.272 0.000 1.274 128 C CA 0.635 59.113 59.018 -0.901 0.000 2.433 128 C CB 0.538 27.888 27.740 -0.650 0.000 2.323 128 C HN 1.058 nan 8.230 nan 0.000 0.614 129 G N 0.505 109.273 108.800 -0.054 0.000 2.485 129 G HA2 -0.069 3.891 3.960 0.001 0.000 0.181 129 G HA3 -0.069 3.891 3.960 0.001 0.000 0.181 129 G C 0.086 174.960 174.900 -0.044 0.000 0.999 129 G CA -0.400 44.712 45.100 0.020 0.000 0.721 129 G HN 0.925 nan 8.290 nan 0.000 0.486 130 R N 0.130 120.561 120.500 -0.115 0.000 2.734 130 R HA 0.488 4.829 4.340 0.001 0.000 0.266 130 R C -0.430 175.598 176.300 -0.454 0.000 1.044 130 R CA 0.290 56.172 56.100 -0.363 0.000 1.128 130 R CB 1.126 31.283 30.300 -0.238 0.000 1.010 130 R HN 0.099 nan 8.270 nan 0.000 0.461 131 V N 2.038 121.390 119.914 -0.937 0.000 2.638 131 V HA 0.081 4.202 4.120 0.001 0.000 0.306 131 V C -0.858 175.014 176.094 -0.370 0.000 1.052 131 V CA -1.060 60.962 62.300 -0.464 0.000 0.885 131 V CB 2.065 33.718 31.823 -0.282 0.000 0.999 131 V HN 0.676 nan 8.190 nan 0.000 0.424 132 D N 3.277 123.600 120.400 -0.129 0.000 2.472 132 D HA 0.328 4.968 4.640 0.001 0.000 0.248 132 D C 0.632 176.975 176.300 0.071 0.000 1.174 132 D CA 0.569 54.555 54.000 -0.023 0.000 0.883 132 D CB 0.835 41.646 40.800 0.018 0.000 1.149 132 D HN 0.786 nan 8.370 nan 0.000 0.488 133 T N -0.266 114.380 114.554 0.153 0.000 2.948 133 T HA 0.691 5.041 4.350 0.001 0.000 0.285 133 T C -2.598 172.289 174.700 0.312 0.000 1.019 133 T CA -2.169 60.064 62.100 0.223 0.000 1.013 133 T CB 1.567 70.587 68.868 0.254 0.000 1.117 133 T HN -0.039 nan 8.240 nan 0.000 0.533 134 P HA 0.236 nan 4.420 nan 0.000 0.272 134 P C 0.829 178.031 177.300 -0.163 0.000 1.223 134 P CA -0.378 62.785 63.100 0.106 0.000 0.784 134 P CB 0.504 32.223 31.700 0.031 0.000 0.923 135 E N 1.677 121.380 120.200 -0.828 0.000 2.169 135 E HA -0.328 4.023 4.350 0.001 0.000 0.202 135 E C 1.192 177.441 176.600 -0.585 0.000 1.016 135 E CA 1.856 57.295 56.400 -1.602 0.000 0.817 135 E CB -0.176 28.694 29.700 -1.383 0.000 0.736 135 E HN 0.540 nan 8.360 nan 0.000 0.462 136 D N -0.404 119.815 120.400 -0.302 0.000 2.351 136 D HA -0.139 4.502 4.640 0.001 0.000 0.216 136 D C 1.554 177.830 176.300 -0.041 0.000 0.968 136 D CA 1.602 55.523 54.000 -0.132 0.000 0.899 136 D CB -0.528 40.220 40.800 -0.086 0.000 0.907 136 D HN 0.278 nan 8.370 nan 0.000 0.514 137 T N -3.399 111.158 114.554 0.004 0.000 3.144 137 T HA 0.093 4.444 4.350 0.001 0.000 0.249 137 T C 0.657 175.429 174.700 0.120 0.000 1.089 137 T CA -0.400 61.755 62.100 0.092 0.000 0.989 137 T CB -0.609 68.354 68.868 0.158 0.000 0.992 137 T HN -0.099 nan 8.240 nan 0.000 0.540 138 T N 5.502 120.110 114.554 0.091 0.000 2.799 138 T HA 0.308 4.659 4.350 0.001 0.000 0.296 138 T C -2.395 172.366 174.700 0.101 0.000 0.947 138 T CA -0.887 61.300 62.100 0.143 0.000 1.141 138 T CB 0.736 69.690 68.868 0.144 0.000 0.891 138 T HN 0.266 nan 8.240 nan 0.000 0.533 139 P HA 0.192 nan 4.420 nan 0.000 0.272 139 P C -0.113 177.227 177.300 0.068 0.000 1.223 139 P CA -0.462 62.689 63.100 0.086 0.000 0.784 139 P CB 0.618 32.374 31.700 0.094 0.000 0.923 140 D N 1.213 121.642 120.400 0.048 0.000 2.360 140 D HA 0.095 4.736 4.640 0.001 0.000 0.242 140 D C 0.353 176.678 176.300 0.041 0.000 1.184 140 D CA 0.167 54.191 54.000 0.040 0.000 0.930 140 D CB 0.430 41.247 40.800 0.028 0.000 1.161 140 D HN 0.309 nan 8.370 nan 0.000 0.447 141 N N -0.525 118.197 118.700 0.038 0.000 2.444 141 N HA 0.349 5.090 4.740 0.001 0.000 0.255 141 N C 1.184 176.714 175.510 0.034 0.000 1.255 141 N CA 0.259 53.329 53.050 0.034 0.000 0.933 141 N CB 0.993 39.499 38.487 0.031 0.000 1.143 141 N HN 0.666 nan 8.380 nan 0.000 0.453 142 G N -0.115 108.705 108.800 0.034 0.000 2.192 142 G HA2 -0.223 3.738 3.960 0.001 0.000 0.193 142 G HA3 -0.223 3.738 3.960 0.001 0.000 0.193 142 G C 0.824 175.767 174.900 0.071 0.000 0.999 142 G CA -0.306 44.824 45.100 0.050 0.000 0.659 142 G HN 0.521 nan 8.290 nan 0.000 0.503 143 R N -0.391 120.144 120.500 0.058 0.000 2.300 143 R HA 0.350 4.690 4.340 0.001 0.000 0.199 143 R C 0.805 177.202 176.300 0.162 0.000 0.920 143 R CA 0.048 56.203 56.100 0.091 0.000 1.046 143 R CB 0.126 30.453 30.300 0.045 0.000 0.984 143 R HN 0.367 nan 8.270 nan 0.000 0.493 144 L N 2.438 123.689 121.223 0.046 0.000 2.357 144 L HA 0.327 4.667 4.340 0.001 0.000 0.273 144 L C -1.980 174.856 176.870 -0.057 0.000 1.080 144 L CA -2.219 52.577 54.840 -0.072 0.000 0.803 144 L CB 0.734 42.575 42.059 -0.363 0.000 1.174 144 L HN -0.158 nan 8.230 nan 0.000 0.443 145 P HA 0.150 nan 4.420 nan 0.000 0.274 145 P C -1.296 175.983 177.300 -0.034 0.000 1.231 145 P CA -0.492 62.400 63.100 -0.347 0.000 0.790 145 P CB 0.714 31.967 31.700 -0.745 0.000 0.951 146 D N 0.297 120.713 120.400 0.028 0.000 2.283 146 D HA 0.296 4.937 4.640 0.001 0.000 0.248 146 D C 0.832 177.105 176.300 -0.045 0.000 1.072 146 D CA -0.341 53.642 54.000 -0.028 0.000 0.929 146 D CB 1.258 41.963 40.800 -0.159 0.000 1.182 146 D HN 0.316 nan 8.370 nan 0.000 0.433 147 A N 1.144 123.981 122.820 0.029 0.000 2.267 147 A HA -0.027 4.294 4.320 0.001 0.000 0.213 147 A C 0.661 178.251 177.584 0.009 0.000 1.192 147 A CA -0.014 52.027 52.037 0.006 0.000 0.851 147 A CB 0.021 18.966 19.000 -0.092 0.000 0.881 147 A HN 0.471 nan 8.150 nan 0.000 0.494 148 D N 0.096 120.513 120.400 0.029 0.000 2.881 148 D HA 0.193 4.833 4.640 0.001 0.000 0.240 148 D C 0.131 176.413 176.300 -0.029 0.000 1.249 148 D CA -0.003 54.030 54.000 0.056 0.000 0.839 148 D CB 0.095 40.945 40.800 0.083 0.000 1.042 148 D HN 0.046 nan 8.370 nan 0.000 0.475 149 K N 0.189 120.551 120.400 -0.063 0.000 2.126 149 K HA 0.401 4.722 4.320 0.001 0.000 0.245 149 K C -0.089 176.569 176.600 0.098 0.000 1.068 149 K CA -0.630 55.620 56.287 -0.060 0.000 0.877 149 K CB 0.427 32.756 32.500 -0.285 0.000 1.406 149 K HN 0.191 nan 8.250 nan 0.000 0.490 150 D N -1.425 119.070 120.400 0.160 0.000 2.506 150 D HA 0.401 5.041 4.640 0.001 0.000 0.254 150 D C 0.796 177.271 176.300 0.291 0.000 1.089 150 D CA -0.477 53.653 54.000 0.217 0.000 1.050 150 D CB 0.775 41.684 40.800 0.181 0.000 1.221 150 D HN 0.333 nan 8.370 nan 0.000 0.589 151 A N 0.120 123.104 122.820 0.273 0.000 1.958 151 A HA -0.094 4.227 4.320 0.001 0.000 0.221 151 A C 2.053 179.822 177.584 0.308 0.000 1.178 151 A CA 2.627 54.874 52.037 0.350 0.000 0.642 151 A CB -1.604 17.571 19.000 0.293 0.000 0.816 151 A HN 0.719 nan 8.150 nan 0.000 0.453 152 G N -2.051 106.883 108.800 0.222 0.000 2.422 152 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 152 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 152 G C 1.522 176.561 174.900 0.232 0.000 1.146 152 G CA 1.223 46.432 45.100 0.182 0.000 0.769 152 G HN 0.640 nan 8.290 nan 0.000 0.547 153 Y N 1.276 121.678 120.300 0.170 0.000 2.114 153 Y HA -0.154 4.397 4.550 0.001 0.000 0.284 153 Y C 2.834 178.883 175.900 0.249 0.000 1.143 153 Y CA 1.812 60.019 58.100 0.178 0.000 1.135 153 Y CB -0.401 38.143 38.460 0.141 0.000 0.980 153 Y HN 0.029 nan 8.280 nan 0.000 0.499 154 V N 1.089 121.243 119.914 0.400 0.000 2.252 154 V HA -0.390 3.730 4.120 0.001 0.000 0.249 154 V C 2.542 178.922 176.094 0.476 0.000 1.056 154 V CA 2.473 65.035 62.300 0.436 0.000 1.022 154 V CB -0.849 31.257 31.823 0.471 0.000 0.641 154 V HN 0.390 nan 8.190 nan 0.000 0.445 155 R N -0.470 120.279 120.500 0.414 0.000 2.080 155 R HA -0.185 4.155 4.340 0.001 0.000 0.236 155 R C 2.477 178.919 176.300 0.235 0.000 1.137 155 R CA 2.325 58.631 56.100 0.344 0.000 0.943 155 R CB -0.653 29.756 30.300 0.182 0.000 0.846 155 R HN 0.525 nan 8.270 nan 0.000 0.431 156 T N 0.491 115.126 114.554 0.133 0.000 2.708 156 T HA -0.181 4.170 4.350 0.001 0.000 0.266 156 T C 1.340 176.037 174.700 -0.005 0.000 1.037 156 T CA 1.606 63.734 62.100 0.047 0.000 1.146 156 T CB -0.395 68.480 68.868 0.011 0.000 0.865 156 T HN 0.305 nan 8.240 nan 0.000 0.435 157 F N 1.085 120.898 119.950 -0.228 0.000 2.069 157 F HA -0.136 4.392 4.527 0.001 0.000 0.298 157 F C 1.761 177.451 175.800 -0.183 0.000 1.113 157 F CA 1.391 59.198 58.000 -0.320 0.000 1.214 157 F CB -0.556 38.097 39.000 -0.578 0.000 0.978 157 F HN 0.106 nan 8.300 nan 0.000 0.474 158 F N 0.666 120.712 119.950 0.161 0.000 2.250 158 F HA -0.209 4.319 4.527 0.001 0.000 0.301 158 F C 2.520 178.303 175.800 -0.029 0.000 1.077 158 F CA 1.322 59.383 58.000 0.102 0.000 1.348 158 F CB -0.857 38.284 39.000 0.234 0.000 1.040 158 F HN 0.070 nan 8.300 nan 0.000 0.509 159 Q N 0.134 120.000 119.800 0.110 0.000 2.135 159 Q HA -0.205 4.136 4.340 0.001 0.000 0.204 159 Q C 2.354 178.314 176.000 -0.067 0.000 0.981 159 Q CA 1.137 56.966 55.803 0.043 0.000 0.856 159 Q CB -0.535 28.221 28.738 0.030 0.000 0.902 159 Q HN 0.372 nan 8.270 nan 0.000 0.425 160 R N 0.124 120.506 120.500 -0.197 0.000 2.249 160 R HA -0.074 4.267 4.340 0.001 0.000 0.230 160 R C 1.223 177.380 176.300 -0.239 0.000 1.121 160 R CA 0.675 56.610 56.100 -0.276 0.000 0.997 160 R CB 0.022 30.092 30.300 -0.383 0.000 0.867 160 R HN 0.209 nan 8.270 nan 0.000 0.465 161 L N -0.040 121.155 121.223 -0.047 0.000 2.769 161 L HA 0.180 4.521 4.340 0.001 0.000 0.240 161 L C 0.083 177.159 176.870 0.345 0.000 1.163 161 L CA -0.263 54.737 54.840 0.266 0.000 0.962 161 L CB 0.117 42.389 42.059 0.355 0.000 1.258 161 L HN 0.180 nan 8.230 nan 0.000 0.513 162 N N 0.123 118.932 118.700 0.183 0.000 2.782 162 N HA -0.155 4.586 4.740 0.001 0.000 0.251 162 N C -0.321 175.286 175.510 0.160 0.000 1.101 162 N CA 0.836 53.991 53.050 0.175 0.000 0.764 162 N CB -0.377 38.269 38.487 0.265 0.000 1.122 162 N HN 0.105 nan 8.380 nan 0.000 0.561 163 M N 0.677 120.392 119.600 0.190 0.000 2.300 163 M HA 0.337 4.817 4.480 0.001 0.000 0.348 163 M C 0.688 177.065 176.300 0.128 0.000 1.151 163 M CA -0.653 54.736 55.300 0.149 0.000 1.046 163 M CB 1.189 33.887 32.600 0.164 0.000 1.647 163 M HN 0.268 nan 8.290 nan 0.000 0.451 164 N N 1.322 120.075 118.700 0.088 0.000 2.448 164 N HA 0.210 4.951 4.740 0.001 0.000 0.274 164 N C 0.120 175.696 175.510 0.110 0.000 1.239 164 N CA -0.317 52.788 53.050 0.093 0.000 0.982 164 N CB 0.468 38.996 38.487 0.068 0.000 1.199 164 N HN 0.370 nan 8.380 nan 0.000 0.576 165 D N -0.123 120.364 120.400 0.146 0.000 2.126 165 D HA -0.252 4.389 4.640 0.001 0.000 0.190 165 D C 1.707 178.101 176.300 0.156 0.000 1.001 165 D CA 1.777 55.922 54.000 0.241 0.000 0.841 165 D CB -0.281 40.645 40.800 0.211 0.000 0.949 165 D HN 0.717 nan 8.370 nan 0.000 0.446 166 R N 0.899 121.460 120.500 0.101 0.000 2.096 166 R HA -0.187 4.154 4.340 0.001 0.000 0.240 166 R C 2.048 178.415 176.300 0.111 0.000 1.139 166 R CA 1.694 57.853 56.100 0.099 0.000 0.952 166 R CB -0.063 30.290 30.300 0.088 0.000 0.854 166 R HN 0.237 nan 8.270 nan 0.000 0.436 167 E N -0.395 119.837 120.200 0.054 0.000 2.038 167 E HA -0.181 4.169 4.350 0.001 0.000 0.195 167 E C 2.017 178.542 176.600 -0.125 0.000 1.000 167 E CA 1.741 58.136 56.400 -0.007 0.000 0.803 167 E CB -0.036 29.656 29.700 -0.014 0.000 0.750 167 E HN 0.166 nan 8.360 nan 0.000 0.448 168 V N 0.941 120.720 119.914 -0.226 0.000 2.343 168 V HA -0.236 3.885 4.120 0.001 0.000 0.247 168 V C 2.310 178.184 176.094 -0.367 0.000 1.051 168 V CA 1.383 63.362 62.300 -0.535 0.000 1.036 168 V CB -0.372 31.172 31.823 -0.466 0.000 0.654 168 V HN 0.147 nan 8.190 nan 0.000 0.451 169 V N 0.294 120.117 119.914 -0.152 0.000 2.343 169 V HA -0.227 3.894 4.120 0.001 0.000 0.247 169 V C 2.666 178.909 176.094 0.249 0.000 1.051 169 V CA 1.834 64.142 62.300 0.013 0.000 1.036 169 V CB -1.250 30.613 31.823 0.066 0.000 0.654 169 V HN 0.545 nan 8.190 nan 0.000 0.451 170 A N 0.243 123.242 122.820 0.300 0.000 1.841 170 A HA -0.182 4.139 4.320 0.001 0.000 0.216 170 A C 2.234 180.042 177.584 0.373 0.000 1.199 170 A CA 1.998 54.265 52.037 0.384 0.000 0.621 170 A CB -0.771 18.387 19.000 0.263 0.000 0.835 170 A HN 0.455 nan 8.150 nan 0.000 0.445 171 L N -1.837 119.422 121.223 0.060 0.000 2.081 171 L HA -0.250 4.091 4.340 0.001 0.000 0.212 171 L C 2.762 179.513 176.870 -0.199 0.000 1.080 171 L CA 1.801 56.593 54.840 -0.080 0.000 0.754 171 L CB -0.403 41.475 42.059 -0.301 0.000 0.893 171 L HN 0.428 nan 8.230 nan 0.000 0.433 172 M N -0.135 119.263 119.600 -0.338 0.000 2.374 172 M HA -0.057 4.424 4.480 0.001 0.000 0.264 172 M C 1.902 177.548 176.300 -1.090 0.000 1.067 172 M CA 1.211 56.101 55.300 -0.684 0.000 1.103 172 M CB -0.602 31.668 32.600 -0.550 0.000 1.402 172 M HN 0.148 nan 8.290 nan 0.000 0.444 173 G N -1.041 107.386 108.800 -0.621 0.000 2.653 173 G HA2 -0.002 3.959 3.960 0.001 0.000 0.212 173 G HA3 -0.002 3.959 3.960 0.001 0.000 0.212 173 G C 1.411 175.881 174.900 -0.717 0.000 1.138 173 G CA 0.717 45.266 45.100 -0.918 0.000 0.782 173 G HN 0.588 nan 8.290 nan 0.000 0.535 174 A N -0.273 122.248 122.820 -0.499 0.000 2.119 174 A HA 0.049 4.369 4.320 0.001 0.000 0.217 174 A C 1.593 178.962 177.584 -0.359 0.000 1.153 174 A CA 0.429 52.267 52.037 -0.331 0.000 0.692 174 A CB -0.533 18.391 19.000 -0.126 0.000 0.799 174 A HN 0.591 nan 8.150 nan 0.000 0.458 175 H N -0.813 117.740 119.070 -0.862 0.000 2.612 175 H HA 0.264 4.821 4.556 0.001 0.000 0.285 175 H C 1.677 176.559 175.328 -0.744 0.000 1.066 175 H CA 0.035 55.448 56.048 -1.059 0.000 1.180 175 H CB 0.201 29.164 29.762 -1.333 0.000 1.312 175 H HN 0.571 nan 8.280 nan 0.000 0.606 176 A N 0.430 123.024 122.820 -0.376 0.000 2.169 176 A HA 0.151 4.471 4.320 0.001 0.000 0.210 176 A C 0.689 178.221 177.584 -0.088 0.000 1.168 176 A CA -0.099 51.817 52.037 -0.202 0.000 0.813 176 A CB 0.299 19.110 19.000 -0.315 0.000 0.861 176 A HN 0.175 nan 8.150 nan 0.000 0.481 177 L N -0.584 120.596 121.223 -0.071 0.000 2.325 177 L HA 0.636 4.977 4.340 0.001 0.000 0.279 177 L C 1.133 178.129 176.870 0.211 0.000 1.054 177 L CA 0.052 54.925 54.840 0.056 0.000 0.804 177 L CB 0.865 42.947 42.059 0.037 0.000 1.200 177 L HN 0.500 nan 8.230 nan 0.000 0.436 178 G N 2.282 111.164 108.800 0.136 0.000 2.562 178 G HA2 -0.188 3.772 3.960 0.001 0.000 0.250 178 G HA3 -0.188 3.772 3.960 0.001 0.000 0.250 178 G C -0.734 174.144 174.900 -0.036 0.000 1.269 178 G CA 0.246 45.407 45.100 0.101 0.000 0.919 178 G HN 1.044 nan 8.290 nan 0.000 0.574 179 K N -2.410 117.842 120.400 -0.246 0.000 2.614 179 K HA 0.710 5.031 4.320 0.001 0.000 0.293 179 K C -0.469 175.685 176.600 -0.744 0.000 1.045 179 K CA -0.248 55.622 56.287 -0.695 0.000 0.880 179 K CB 0.917 33.101 32.500 -0.527 0.000 1.552 179 K HN 1.429 nan 8.250 nan 0.000 0.404 180 T N -0.820 113.264 114.554 -0.784 0.000 2.902 180 T HA 0.515 4.865 4.350 0.001 0.000 0.283 180 T C -0.856 173.555 174.700 -0.481 0.000 1.009 180 T CA -0.592 61.245 62.100 -0.438 0.000 1.051 180 T CB 0.593 69.325 68.868 -0.227 0.000 0.999 180 T HN 0.596 nan 8.240 nan 0.000 0.474 181 H N 1.631 120.677 119.070 -0.040 0.000 2.658 181 H HA 0.428 4.984 4.556 0.001 0.000 0.337 181 H C 0.688 176.012 175.328 -0.007 0.000 1.009 181 H CA -0.974 55.053 56.048 -0.035 0.000 1.231 181 H CB 1.461 31.199 29.762 -0.040 0.000 1.508 181 H HN 0.467 nan 8.280 nan 0.000 0.517 182 L N 2.312 123.575 121.223 0.067 0.000 2.034 182 L HA -0.271 4.069 4.340 0.001 0.000 0.217 182 L C 1.768 178.654 176.870 0.028 0.000 1.077 182 L CA 1.921 56.774 54.840 0.021 0.000 0.769 182 L CB -0.180 41.873 42.059 -0.011 0.000 0.890 182 L HN 0.591 nan 8.230 nan 0.000 0.435 183 K N -0.993 119.433 120.400 0.043 0.000 2.211 183 K HA -0.083 4.238 4.320 0.001 0.000 0.203 183 K C 1.693 178.313 176.600 0.034 0.000 1.050 183 K CA 1.132 57.434 56.287 0.025 0.000 0.945 183 K CB -0.405 32.103 32.500 0.014 0.000 0.732 183 K HN 0.444 nan 8.250 nan 0.000 0.451 184 N N 1.039 119.779 118.700 0.068 0.000 2.176 184 N HA -0.087 4.653 4.740 0.001 0.000 0.187 184 N C 1.907 177.472 175.510 0.093 0.000 1.043 184 N CA 1.846 54.937 53.050 0.070 0.000 0.851 184 N CB -0.259 38.279 38.487 0.085 0.000 1.018 184 N HN 0.219 nan 8.380 nan 0.000 0.436 185 S N -1.840 113.944 115.700 0.139 0.000 2.512 185 S HA 0.371 4.842 4.470 0.001 0.000 0.216 185 S C 1.267 175.915 174.600 0.081 0.000 1.006 185 S CA 0.460 58.770 58.200 0.183 0.000 0.915 185 S CB 0.863 64.261 63.200 0.330 0.000 0.824 185 S HN 0.473 nan 8.310 nan 0.000 0.497 186 G N 0.077 108.855 108.800 -0.037 0.000 2.144 186 G HA2 -0.184 3.777 3.960 0.001 0.000 0.218 186 G HA3 -0.184 3.777 3.960 0.001 0.000 0.218 186 G C -0.334 174.233 174.900 -0.554 0.000 0.988 186 G CA 0.005 44.946 45.100 -0.265 0.000 0.659 186 G HN 0.534 nan 8.290 nan 0.000 0.522 187 Y N -0.579 119.719 120.300 -0.003 0.000 2.512 187 Y HA 0.742 5.292 4.550 0.001 0.000 0.348 187 Y C 0.020 175.878 175.900 -0.069 0.000 0.990 187 Y CA -1.239 56.844 58.100 -0.028 0.000 1.033 187 Y CB 2.297 40.747 38.460 -0.017 0.000 1.259 187 Y HN 0.106 nan 8.280 nan 0.000 0.461 188 E N 0.910 121.148 120.200 0.064 0.000 2.275 188 E HA 0.719 5.070 4.350 0.001 0.000 0.270 188 E C -0.745 175.806 176.600 -0.082 0.000 0.882 188 E CA -0.434 55.941 56.400 -0.042 0.000 0.758 188 E CB 1.930 31.607 29.700 -0.037 0.000 1.195 188 E HN 0.911 nan 8.360 nan 0.000 0.419 189 G N 3.935 112.628 108.800 -0.179 0.000 2.453 189 G HA2 0.069 4.029 3.960 0.001 0.000 0.665 189 G HA3 0.069 4.029 3.960 0.001 0.000 0.665 189 G C -2.987 171.746 174.900 -0.280 0.000 1.411 189 G CA -0.617 44.389 45.100 -0.157 0.000 0.889 189 G HN 0.468 nan 8.290 nan 0.000 0.651 190 P HA 0.354 nan 4.420 nan 0.000 0.269 190 P C 0.443 177.657 177.300 -0.143 0.000 1.215 190 P CA -0.251 62.730 63.100 -0.200 0.000 0.780 190 P CB 0.512 32.189 31.700 -0.037 0.000 0.898 191 F N 0.874 120.793 119.950 -0.053 0.000 2.293 191 F HA 0.192 4.719 4.527 0.001 0.000 0.297 191 F C 1.933 177.655 175.800 -0.130 0.000 1.089 191 F CA 1.691 59.675 58.000 -0.027 0.000 1.377 191 F CB -0.538 38.422 39.000 -0.067 0.000 1.051 191 F HN 0.444 nan 8.300 nan 0.000 0.511 192 G N -1.936 106.778 108.800 -0.145 0.000 2.947 192 G HA2 0.514 4.474 3.960 0.001 0.000 0.293 192 G HA3 0.514 4.474 3.960 0.001 0.000 0.293 192 G C 0.296 174.755 174.900 -0.735 0.000 1.243 192 G CA 0.024 44.684 45.100 -0.733 0.000 0.802 192 G HN 0.069 nan 8.290 nan 0.000 0.560 193 A N -1.093 121.364 122.820 -0.605 0.000 1.942 193 A HA 0.574 4.894 4.320 0.001 0.000 0.209 193 A C 2.530 180.075 177.584 -0.065 0.000 1.214 193 A CA 2.012 53.939 52.037 -0.184 0.000 0.686 193 A CB -0.803 18.199 19.000 0.003 0.000 0.871 193 A HN 1.490 nan 8.150 nan 0.000 0.460 194 A N -0.427 122.353 122.820 -0.066 0.000 1.898 194 A HA -0.110 4.211 4.320 0.001 0.000 0.216 194 A C 1.273 178.854 177.584 -0.004 0.000 1.181 194 A CA 1.850 53.878 52.037 -0.015 0.000 0.620 194 A CB -0.717 18.282 19.000 -0.001 0.000 0.819 194 A HN 0.719 nan 8.150 nan 0.000 0.442 195 N N -1.835 116.853 118.700 -0.020 0.000 2.282 195 N HA -0.324 4.417 4.740 0.001 0.000 0.222 195 N C 0.222 175.751 175.510 0.031 0.000 0.937 195 N CA 1.554 54.608 53.050 0.006 0.000 2.775 195 N CB -0.901 37.593 38.487 0.010 0.000 0.817 195 N HN 0.755 nan 8.380 nan 0.000 0.463 196 N N 0.043 118.769 118.700 0.042 0.000 2.305 196 N HA 0.266 5.006 4.740 0.001 0.000 0.248 196 N C -1.337 174.218 175.510 0.074 0.000 1.290 196 N CA 0.027 53.114 53.050 0.062 0.000 0.873 196 N CB 0.607 39.137 38.487 0.070 0.000 1.261 196 N HN 0.094 nan 8.380 nan 0.000 0.504 197 V N 1.244 121.199 119.914 0.069 0.000 2.487 197 V HA 0.437 4.557 4.120 0.001 0.000 0.298 197 V C -1.055 175.106 176.094 0.111 0.000 1.028 197 V CA -0.930 61.429 62.300 0.099 0.000 0.860 197 V CB 1.581 33.456 31.823 0.087 0.000 0.991 197 V HN 0.170 nan 8.190 nan 0.000 0.427 198 F N 5.325 125.281 119.950 0.010 0.000 2.413 198 F HA 0.605 5.133 4.527 0.001 0.000 0.359 198 F C 0.650 176.572 175.800 0.205 0.000 1.122 198 F CA 0.386 58.383 58.000 -0.005 0.000 1.160 198 F CB 0.792 39.671 39.000 -0.202 0.000 1.146 198 F HN 0.720 nan 8.300 nan 0.000 0.514 199 T N 0.887 115.491 114.554 0.084 0.000 2.681 199 T HA 0.250 4.601 4.350 0.001 0.000 0.296 199 T C 0.167 174.977 174.700 0.184 0.000 1.157 199 T CA -0.592 61.674 62.100 0.277 0.000 1.025 199 T CB 1.090 70.034 68.868 0.127 0.000 1.441 199 T HN 0.589 nan 8.240 nan 0.000 0.504 200 N N -0.593 118.203 118.700 0.160 0.000 2.362 200 N HA 0.083 4.824 4.740 0.001 0.000 0.204 200 N C 1.245 176.741 175.510 -0.025 0.000 1.166 200 N CA -0.198 52.878 53.050 0.043 0.000 0.831 200 N CB 0.148 38.711 38.487 0.127 0.000 1.008 200 N HN 0.733 nan 8.380 nan 0.000 0.472 201 E N 1.023 121.187 120.200 -0.060 0.000 2.108 201 E HA -0.322 4.028 4.350 0.001 0.000 0.203 201 E C 1.263 177.799 176.600 -0.106 0.000 1.022 201 E CA 1.550 57.908 56.400 -0.069 0.000 0.823 201 E CB -0.215 29.432 29.700 -0.089 0.000 0.744 201 E HN 0.557 nan 8.360 nan 0.000 0.456 202 F N 0.184 119.877 119.950 -0.427 0.000 2.087 202 F HA -0.309 4.219 4.527 0.001 0.000 0.299 202 F C 1.723 177.225 175.800 -0.496 0.000 1.100 202 F CA 1.978 59.647 58.000 -0.552 0.000 1.226 202 F CB -0.454 38.002 39.000 -0.907 0.000 0.983 202 F HN 0.131 nan 8.300 nan 0.000 0.479 203 Y N 0.056 120.300 120.300 -0.093 0.000 2.163 203 Y HA -0.145 4.405 4.550 0.001 0.000 0.288 203 Y C 2.361 178.183 175.900 -0.129 0.000 1.136 203 Y CA 1.447 59.454 58.100 -0.155 0.000 1.147 203 Y CB -1.120 37.301 38.460 -0.064 0.000 0.987 203 Y HN 0.047 nan 8.280 nan 0.000 0.509 204 L N -0.186 121.066 121.223 0.049 0.000 2.046 204 L HA -0.235 4.106 4.340 0.001 0.000 0.208 204 L C 2.031 178.925 176.870 0.039 0.000 1.077 204 L CA 1.289 56.153 54.840 0.039 0.000 0.747 204 L CB -0.601 41.480 42.059 0.038 0.000 0.896 204 L HN 0.212 nan 8.230 nan 0.000 0.432 205 N N 0.214 118.932 118.700 0.030 0.000 2.149 205 N HA -0.165 4.576 4.740 0.001 0.000 0.188 205 N C 1.936 177.635 175.510 0.315 0.000 1.019 205 N CA 1.212 54.362 53.050 0.167 0.000 0.857 205 N CB -0.420 38.225 38.487 0.263 0.000 0.997 205 N HN 0.264 nan 8.380 nan 0.000 0.426 206 L N 0.398 121.647 121.223 0.044 0.000 2.046 206 L HA -0.109 4.231 4.340 0.001 0.000 0.208 206 L C 2.040 178.993 176.870 0.139 0.000 1.077 206 L CA 0.949 55.797 54.840 0.013 0.000 0.747 206 L CB -0.291 41.528 42.059 -0.399 0.000 0.896 206 L HN 0.150 nan 8.230 nan 0.000 0.432 207 L N -1.107 120.149 121.223 0.056 0.000 2.131 207 L HA -0.116 4.225 4.340 0.001 0.000 0.206 207 L C 1.612 178.523 176.870 0.067 0.000 1.087 207 L CA 1.340 56.207 54.840 0.045 0.000 0.767 207 L CB -0.491 41.574 42.059 0.011 0.000 0.917 207 L HN 0.328 nan 8.230 nan 0.000 0.441 208 N N -1.315 117.422 118.700 0.062 0.000 2.373 208 N HA 0.015 4.755 4.740 0.001 0.000 0.181 208 N C 0.280 175.753 175.510 -0.063 0.000 1.082 208 N CA -0.018 53.039 53.050 0.011 0.000 0.885 208 N CB 0.428 38.917 38.487 0.004 0.000 0.977 208 N HN 0.235 nan 8.380 nan 0.000 0.462 209 E N 0.835 120.948 120.200 -0.145 0.000 2.280 209 E HA 0.078 4.428 4.350 0.001 0.000 0.264 209 E C -0.841 175.471 176.600 -0.479 0.000 1.064 209 E CA -0.160 55.948 56.400 -0.487 0.000 0.900 209 E CB 0.895 29.948 29.700 -1.077 0.000 1.123 209 E HN 0.003 nan 8.360 nan 0.000 0.418 210 D N 1.443 121.562 120.400 -0.468 0.000 2.485 210 D HA 0.156 4.797 4.640 0.001 0.000 0.229 210 D C -1.146 175.007 176.300 -0.246 0.000 1.101 210 D CA -0.475 53.392 54.000 -0.222 0.000 0.906 210 D CB -0.140 40.576 40.800 -0.140 0.000 1.019 210 D HN 0.177 nan 8.370 nan 0.000 0.516 211 W N 3.610 124.966 121.300 0.094 0.000 2.316 211 W HA 0.391 5.051 4.660 0.001 0.000 0.321 211 W C 0.740 177.393 176.519 0.222 0.000 1.203 211 W CA -0.745 56.689 57.345 0.149 0.000 1.214 211 W CB 1.036 30.567 29.460 0.117 0.000 1.169 211 W HN -0.115 nan 8.180 nan 0.000 0.561 212 K N 3.371 124.043 120.400 0.453 0.000 2.397 212 K HA 0.383 4.704 4.320 0.001 0.000 0.253 212 K C -1.280 175.382 176.600 0.103 0.000 0.932 212 K CA -1.366 55.080 56.287 0.264 0.000 0.795 212 K CB 2.493 35.062 32.500 0.116 0.000 1.159 212 K HN 0.409 nan 8.250 nan 0.000 0.424 213 L N 2.831 123.921 121.223 -0.221 0.000 2.360 213 L HA 0.197 4.537 4.340 0.001 0.000 0.276 213 L C -0.394 176.254 176.870 -0.371 0.000 1.121 213 L CA 0.885 55.270 54.840 -0.759 0.000 0.845 213 L CB 0.266 41.544 42.059 -1.301 0.000 1.143 213 L HN 0.577 nan 8.230 nan 0.000 0.452 214 E N 3.563 123.575 120.200 -0.312 0.000 2.429 214 E HA 0.427 4.777 4.350 0.001 0.000 0.276 214 E C -1.383 175.126 176.600 -0.152 0.000 0.953 214 E CA -1.191 55.104 56.400 -0.174 0.000 0.787 214 E CB 1.824 31.470 29.700 -0.090 0.000 1.307 214 E HN 0.397 nan 8.360 nan 0.000 0.458 215 K N 1.145 121.479 120.400 -0.110 0.000 2.110 215 K HA 0.253 4.574 4.320 0.001 0.000 0.263 215 K C -0.346 176.209 176.600 -0.075 0.000 0.975 215 K CA -0.464 55.766 56.287 -0.096 0.000 0.895 215 K CB 0.738 33.188 32.500 -0.084 0.000 1.060 215 K HN 0.450 nan 8.250 nan 0.000 0.448 216 N N 0.228 118.881 118.700 -0.079 0.000 2.538 216 N HA 0.130 4.871 4.740 0.001 0.000 0.292 216 N C -0.172 175.293 175.510 -0.076 0.000 1.262 216 N CA -0.522 52.486 53.050 -0.070 0.000 0.976 216 N CB 0.400 38.843 38.487 -0.074 0.000 1.161 216 N HN 0.350 nan 8.380 nan 0.000 0.598 217 D N -1.132 119.229 120.400 -0.066 0.000 2.384 217 D HA -0.037 4.604 4.640 0.001 0.000 0.222 217 D C 0.905 177.160 176.300 -0.075 0.000 0.976 217 D CA 0.846 54.810 54.000 -0.060 0.000 0.915 217 D CB -0.385 40.387 40.800 -0.046 0.000 0.896 217 D HN 0.662 nan 8.370 nan 0.000 0.523 218 A N 0.270 123.026 122.820 -0.107 0.000 2.267 218 A HA 0.084 4.404 4.320 0.001 0.000 0.213 218 A C 0.832 178.340 177.584 -0.127 0.000 1.192 218 A CA 0.115 52.077 52.037 -0.126 0.000 0.851 218 A CB -0.223 18.669 19.000 -0.180 0.000 0.881 218 A HN 0.145 nan 8.150 nan 0.000 0.494 219 N N -0.508 118.122 118.700 -0.117 0.000 2.862 219 N HA -0.118 4.623 4.740 0.001 0.000 0.248 219 N C -1.262 174.177 175.510 -0.120 0.000 1.116 219 N CA 0.791 53.780 53.050 -0.101 0.000 0.727 219 N CB -1.442 36.999 38.487 -0.077 0.000 1.083 219 N HN 0.554 nan 8.380 nan 0.000 0.555 220 N N 0.586 119.187 118.700 -0.165 0.000 2.335 220 N HA 0.287 5.027 4.740 0.001 0.000 0.304 220 N C -0.684 174.765 175.510 -0.101 0.000 1.135 220 N CA -0.439 52.509 53.050 -0.171 0.000 0.817 220 N CB 1.116 39.370 38.487 -0.388 0.000 1.294 220 N HN 0.212 nan 8.380 nan 0.000 0.497 221 E N 0.844 121.020 120.200 -0.041 0.000 2.331 221 E HA 0.188 4.539 4.350 0.001 0.000 0.272 221 E C -0.268 176.353 176.600 0.034 0.000 1.036 221 E CA -0.346 56.011 56.400 -0.072 0.000 0.864 221 E CB 1.019 30.629 29.700 -0.150 0.000 1.035 221 E HN 0.461 nan 8.360 nan 0.000 0.408 222 Q N 1.617 121.370 119.800 -0.078 0.000 2.418 222 Q HA 0.323 4.663 4.340 0.001 0.000 0.282 222 Q C -1.562 174.334 176.000 -0.174 0.000 1.044 222 Q CA -0.971 54.833 55.803 0.002 0.000 0.813 222 Q CB 0.947 29.808 28.738 0.205 0.000 1.428 222 Q HN 0.455 nan 8.270 nan 0.000 0.402 223 W N 1.931 123.214 121.300 -0.029 0.000 2.335 223 W HA 0.374 5.035 4.660 0.001 0.000 0.306 223 W C -0.600 176.039 176.519 0.199 0.000 1.216 223 W CA 0.182 57.498 57.345 -0.049 0.000 1.237 223 W CB 1.156 30.395 29.460 -0.369 0.000 1.243 223 W HN 0.464 nan 8.180 nan 0.000 0.493 224 D N 1.856 122.515 120.400 0.433 0.000 2.362 224 D HA 0.250 4.891 4.640 0.001 0.000 0.247 224 D C -0.358 176.135 176.300 0.323 0.000 1.050 224 D CA -0.396 53.822 54.000 0.364 0.000 0.839 224 D CB 2.027 42.917 40.800 0.150 0.000 1.283 224 D HN 0.203 nan 8.370 nan 0.000 0.477 225 S N 0.170 115.951 115.700 0.136 0.000 2.651 225 S HA 0.274 4.745 4.470 0.001 0.000 0.291 225 S C 1.227 175.666 174.600 -0.269 0.000 1.141 225 S CA -0.568 57.456 58.200 -0.292 0.000 1.027 225 S CB 1.734 64.326 63.200 -1.014 0.000 1.043 225 S HN 0.238 nan 8.310 nan 0.000 0.530 226 K N 1.475 121.692 120.400 -0.304 0.000 2.147 226 K HA 0.015 4.336 4.320 0.001 0.000 0.205 226 K C 1.883 178.300 176.600 -0.305 0.000 1.049 226 K CA 1.485 57.628 56.287 -0.239 0.000 0.936 226 K CB -1.799 30.593 32.500 -0.180 0.000 0.722 226 K HN 0.625 nan 8.250 nan 0.000 0.446 227 S N 0.063 115.469 115.700 -0.491 0.000 2.603 227 S HA 0.254 4.725 4.470 0.001 0.000 0.229 227 S C 1.592 175.814 174.600 -0.629 0.000 0.972 227 S CA 0.662 58.487 58.200 -0.624 0.000 0.935 227 S CB -0.294 62.301 63.200 -1.009 0.000 0.769 227 S HN 0.953 nan 8.310 nan 0.000 0.536 228 G N 0.013 108.554 108.800 -0.432 0.000 2.176 228 G HA2 -0.233 3.727 3.960 0.001 0.000 0.232 228 G HA3 -0.233 3.727 3.960 0.001 0.000 0.232 228 G C -0.037 174.860 174.900 -0.005 0.000 0.986 228 G CA -0.169 44.815 45.100 -0.193 0.000 0.643 228 G HN 0.418 nan 8.290 nan 0.000 0.522 229 Y N 0.154 120.467 120.300 0.023 0.000 2.282 229 Y HA 0.796 5.346 4.550 0.001 0.000 0.335 229 Y C 0.771 176.828 175.900 0.263 0.000 1.335 229 Y CA -0.879 57.297 58.100 0.127 0.000 1.529 229 Y CB 0.457 39.033 38.460 0.193 0.000 1.429 229 Y HN 0.448 nan 8.280 nan 0.000 0.563 230 M N 0.521 120.427 119.600 0.510 0.000 2.593 230 M HA 0.785 5.265 4.480 0.001 0.000 0.290 230 M C -1.620 174.922 176.300 0.404 0.000 1.244 230 M CA -0.949 54.605 55.300 0.423 0.000 0.857 230 M CB 2.481 35.199 32.600 0.198 0.000 1.738 230 M HN 0.315 nan 8.290 nan 0.000 0.461 231 M N 2.572 122.313 119.600 0.235 0.000 2.378 231 M HA 0.538 5.019 4.480 0.001 0.000 0.289 231 M C -1.429 174.962 176.300 0.152 0.000 1.136 231 M CA -0.375 54.984 55.300 0.098 0.000 0.917 231 M CB 2.204 34.575 32.600 -0.383 0.000 1.669 231 M HN 0.928 nan 8.290 nan 0.000 0.461 232 L N 3.513 124.820 121.223 0.140 0.000 2.466 232 L HA 0.251 4.592 4.340 0.001 0.000 0.257 232 L C -1.229 175.746 176.870 0.175 0.000 1.189 232 L CA -1.405 53.450 54.840 0.023 0.000 0.813 232 L CB 0.206 42.214 42.059 -0.085 0.000 1.118 232 L HN 0.435 nan 8.230 nan 0.000 0.471 233 P HA -0.157 nan 4.420 nan 0.000 0.215 233 P C 1.481 178.920 177.300 0.232 0.000 1.153 233 P CA 1.552 64.839 63.100 0.311 0.000 0.853 233 P CB -0.142 31.692 31.700 0.222 0.000 0.788 234 T N -3.272 111.371 114.554 0.149 0.000 2.833 234 T HA -0.160 4.191 4.350 0.001 0.000 0.269 234 T C 1.439 176.224 174.700 0.140 0.000 1.054 234 T CA 1.407 63.601 62.100 0.156 0.000 1.135 234 T CB -1.017 67.939 68.868 0.147 0.000 0.869 234 T HN 0.055 nan 8.240 nan 0.000 0.466 235 D N 0.248 120.733 120.400 0.142 0.000 2.097 235 D HA -0.051 4.590 4.640 0.001 0.000 0.197 235 D C 1.771 178.068 176.300 -0.005 0.000 0.984 235 D CA 1.049 55.131 54.000 0.137 0.000 0.826 235 D CB -0.543 40.361 40.800 0.174 0.000 0.973 235 D HN 0.410 nan 8.370 nan 0.000 0.460 236 Y N 2.100 122.273 120.300 -0.212 0.000 2.207 236 Y HA -0.247 4.303 4.550 0.001 0.000 0.287 236 Y C 2.516 178.269 175.900 -0.244 0.000 1.156 236 Y CA 1.616 59.449 58.100 -0.445 0.000 1.182 236 Y CB -0.390 37.574 38.460 -0.827 0.000 0.979 236 Y HN -0.034 nan 8.280 nan 0.000 0.521 237 S N -0.365 115.354 115.700 0.031 0.000 2.465 237 S HA -0.206 4.265 4.470 0.001 0.000 0.241 237 S C 1.870 176.492 174.600 0.037 0.000 1.000 237 S CA 1.409 59.646 58.200 0.062 0.000 0.964 237 S CB -1.017 62.292 63.200 0.182 0.000 0.763 237 S HN 0.550 nan 8.310 nan 0.000 0.512 238 L N 1.135 122.337 121.223 -0.035 0.000 2.275 238 L HA 0.076 4.417 4.340 0.001 0.000 0.215 238 L C 2.342 179.177 176.870 -0.059 0.000 1.119 238 L CA 1.214 56.051 54.840 -0.004 0.000 0.790 238 L CB -0.691 41.330 42.059 -0.063 0.000 0.919 238 L HN 0.561 nan 8.230 nan 0.000 0.443 239 I N -4.488 115.917 120.570 -0.274 0.000 3.860 239 I HA -0.013 4.158 4.170 0.001 0.000 0.319 239 I C 1.810 177.767 176.117 -0.267 0.000 1.279 239 I CA 0.325 61.436 61.300 -0.316 0.000 1.220 239 I CB -0.069 37.645 38.000 -0.476 0.000 1.027 239 I HN 0.209 nan 8.210 nan 0.000 0.428 240 Q N 1.210 120.883 119.800 -0.212 0.000 2.302 240 Q HA 0.067 4.408 4.340 0.001 0.000 0.202 240 Q C 0.485 176.463 176.000 -0.036 0.000 0.936 240 Q CA 0.499 56.234 55.803 -0.112 0.000 0.886 240 Q CB 0.308 29.021 28.738 -0.042 0.000 0.986 240 Q HN 0.495 nan 8.270 nan 0.000 0.487 241 D N 0.663 121.068 120.400 0.007 0.000 2.249 241 D HA 0.056 4.696 4.640 0.001 0.000 0.246 241 D C -1.873 174.405 176.300 -0.036 0.000 1.114 241 D CA -2.175 51.811 54.000 -0.023 0.000 0.854 241 D CB 1.720 42.486 40.800 -0.057 0.000 1.132 241 D HN -0.119 nan 8.370 nan 0.000 0.461 242 P HA -0.133 nan 4.420 nan 0.000 0.216 242 P C 0.912 178.178 177.300 -0.057 0.000 1.150 242 P CA 1.318 64.386 63.100 -0.053 0.000 0.837 242 P CB 0.484 32.153 31.700 -0.053 0.000 0.786 243 K N -1.714 118.627 120.400 -0.099 0.000 2.062 243 K HA -0.092 4.228 4.320 0.001 0.000 0.205 243 K C 2.298 178.902 176.600 0.008 0.000 1.051 243 K CA 1.092 57.325 56.287 -0.091 0.000 0.941 243 K CB -0.566 31.826 32.500 -0.180 0.000 0.719 243 K HN 0.048 nan 8.250 nan 0.000 0.440 244 Y N 0.797 121.073 120.300 -0.040 0.000 2.242 244 Y HA -0.143 4.408 4.550 0.001 0.000 0.291 244 Y C 2.054 177.908 175.900 -0.076 0.000 1.137 244 Y CA 0.327 58.400 58.100 -0.045 0.000 1.181 244 Y CB -0.759 37.691 38.460 -0.016 0.000 0.989 244 Y HN 0.005 nan 8.280 nan 0.000 0.527 245 L N 0.295 121.565 121.223 0.079 0.000 2.043 245 L HA -0.237 4.104 4.340 0.001 0.000 0.212 245 L C 2.309 179.147 176.870 -0.052 0.000 1.075 245 L CA 2.418 57.250 54.840 -0.013 0.000 0.752 245 L CB -1.133 40.901 42.059 -0.042 0.000 0.891 245 L HN 0.208 nan 8.230 nan 0.000 0.432 246 S N -0.773 114.894 115.700 -0.055 0.000 2.423 246 S HA -0.126 4.345 4.470 0.001 0.000 0.231 246 S C 2.000 176.508 174.600 -0.154 0.000 1.014 246 S CA 1.516 59.664 58.200 -0.088 0.000 0.965 246 S CB -0.880 62.274 63.200 -0.076 0.000 0.785 246 S HN 0.577 nan 8.310 nan 0.000 0.495 247 I N 1.383 121.852 120.570 -0.167 0.000 2.233 247 I HA -0.086 4.084 4.170 0.001 0.000 0.243 247 I C 2.321 178.140 176.117 -0.496 0.000 1.093 247 I CA 0.684 61.768 61.300 -0.361 0.000 1.380 247 I CB -0.600 37.224 38.000 -0.293 0.000 1.067 247 I HN 0.150 nan 8.210 nan 0.000 0.413 248 V N 1.303 121.071 119.914 -0.242 0.000 2.392 248 V HA -0.309 3.811 4.120 0.001 0.000 0.249 248 V C 2.450 178.435 176.094 -0.181 0.000 1.059 248 V CA 1.902 64.108 62.300 -0.156 0.000 1.051 248 V CB -0.785 31.049 31.823 0.019 0.000 0.658 248 V HN 0.406 nan 8.190 nan 0.000 0.455 249 K N -0.297 120.011 120.400 -0.153 0.000 2.097 249 K HA -0.231 4.089 4.320 0.001 0.000 0.206 249 K C 2.234 178.752 176.600 -0.136 0.000 1.049 249 K CA 1.665 57.886 56.287 -0.111 0.000 0.933 249 K CB -0.178 32.270 32.500 -0.087 0.000 0.717 249 K HN 0.554 nan 8.250 nan 0.000 0.442 250 E N 0.078 120.137 120.200 -0.234 0.000 2.051 250 E HA -0.208 4.143 4.350 0.001 0.000 0.192 250 E C 1.763 178.307 176.600 -0.093 0.000 0.991 250 E CA 1.274 57.549 56.400 -0.209 0.000 0.799 250 E CB 0.010 29.505 29.700 -0.341 0.000 0.748 250 E HN 0.274 nan 8.360 nan 0.000 0.449 251 Y N 0.005 120.144 120.300 -0.268 0.000 2.224 251 Y HA -0.082 4.469 4.550 0.001 0.000 0.289 251 Y C 2.284 178.048 175.900 -0.227 0.000 1.146 251 Y CA 0.792 58.651 58.100 -0.403 0.000 1.182 251 Y CB -1.123 36.630 38.460 -1.180 0.000 0.983 251 Y HN 0.143 nan 8.280 nan 0.000 0.524 252 A N 0.078 122.897 122.820 -0.002 0.000 1.969 252 A HA -0.163 4.158 4.320 0.001 0.000 0.218 252 A C 2.069 179.676 177.584 0.038 0.000 1.169 252 A CA 1.642 53.721 52.037 0.069 0.000 0.635 252 A CB -0.527 18.506 19.000 0.055 0.000 0.810 252 A HN 0.463 nan 8.150 nan 0.000 0.445 253 N N -0.809 117.901 118.700 0.017 0.000 2.392 253 N HA -0.026 4.714 4.740 0.001 0.000 0.177 253 N C -0.662 174.865 175.510 0.028 0.000 1.066 253 N CA 0.611 53.670 53.050 0.015 0.000 0.895 253 N CB 0.357 38.842 38.487 -0.002 0.000 0.988 253 N HN 0.395 nan 8.380 nan 0.000 0.457 254 D N 0.192 120.628 120.400 0.060 0.000 2.336 254 D HA 0.052 4.693 4.640 0.001 0.000 0.248 254 D C 0.744 177.095 176.300 0.084 0.000 1.326 254 D CA -0.317 53.720 54.000 0.062 0.000 0.973 254 D CB 1.066 41.910 40.800 0.073 0.000 1.255 254 D HN -0.086 nan 8.370 nan 0.000 0.558 255 Q N 2.421 122.224 119.800 0.004 0.000 2.096 255 Q HA -0.222 4.118 4.340 0.001 0.000 0.204 255 Q C 0.778 176.671 176.000 -0.179 0.000 0.982 255 Q CA 2.068 57.823 55.803 -0.080 0.000 0.850 255 Q CB 0.158 28.746 28.738 -0.250 0.000 0.901 255 Q HN 0.451 nan 8.270 nan 0.000 0.422 256 D N -0.159 120.160 120.400 -0.135 0.000 2.092 256 D HA -0.210 4.431 4.640 0.001 0.000 0.193 256 D C 1.730 178.059 176.300 0.049 0.000 0.994 256 D CA 1.717 55.675 54.000 -0.070 0.000 0.828 256 D CB -0.074 40.706 40.800 -0.033 0.000 0.963 256 D HN 0.170 nan 8.370 nan 0.000 0.450 257 K N -0.319 120.141 120.400 0.100 0.000 2.057 257 K HA -0.143 4.177 4.320 0.001 0.000 0.207 257 K C 1.946 178.645 176.600 0.166 0.000 1.049 257 K CA 1.033 57.419 56.287 0.165 0.000 0.931 257 K CB -0.868 31.763 32.500 0.219 0.000 0.714 257 K HN 0.209 nan 8.250 nan 0.000 0.440 258 F N 0.450 120.343 119.950 -0.094 0.000 2.102 258 F HA -0.106 4.422 4.527 0.001 0.000 0.298 258 F C 1.607 177.426 175.800 0.032 0.000 1.105 258 F CA 1.272 58.999 58.000 -0.455 0.000 1.239 258 F CB -0.726 38.047 39.000 -0.379 0.000 0.991 258 F HN -0.007 nan 8.300 nan 0.000 0.474 259 F N 1.147 120.835 119.950 -0.436 0.000 2.091 259 F HA -0.187 4.340 4.527 0.001 0.000 0.299 259 F C 2.448 178.118 175.800 -0.216 0.000 1.103 259 F CA 1.777 59.508 58.000 -0.448 0.000 1.228 259 F CB -1.402 37.477 39.000 -0.202 0.000 0.984 259 F HN -0.016 nan 8.300 nan 0.000 0.477 260 K N 0.367 120.823 120.400 0.093 0.000 2.009 260 K HA -0.165 4.156 4.320 0.001 0.000 0.210 260 K C 1.757 178.382 176.600 0.041 0.000 1.049 260 K CA 1.746 58.069 56.287 0.061 0.000 0.929 260 K CB -0.508 32.035 32.500 0.072 0.000 0.714 260 K HN 0.068 nan 8.250 nan 0.000 0.440 261 D N -0.483 119.947 120.400 0.050 0.000 2.117 261 D HA -0.164 4.477 4.640 0.001 0.000 0.197 261 D C 1.674 177.997 176.300 0.038 0.000 0.987 261 D CA 0.838 54.880 54.000 0.070 0.000 0.829 261 D CB -0.246 40.657 40.800 0.171 0.000 0.961 261 D HN 0.130 nan 8.370 nan 0.000 0.460 262 F N 1.188 121.041 119.950 -0.162 0.000 2.134 262 F HA -0.211 4.316 4.527 0.001 0.000 0.299 262 F C 2.498 178.248 175.800 -0.083 0.000 1.097 262 F CA 1.541 59.447 58.000 -0.157 0.000 1.264 262 F CB -0.248 38.490 39.000 -0.435 0.000 1.001 262 F HN -0.116 nan 8.300 nan 0.000 0.479 263 S N 0.165 115.891 115.700 0.043 0.000 2.353 263 S HA -0.268 4.202 4.470 0.001 0.000 0.222 263 S C 2.179 176.750 174.600 -0.049 0.000 1.035 263 S CA 1.891 60.102 58.200 0.019 0.000 1.025 263 S CB -0.462 62.749 63.200 0.018 0.000 0.902 263 S HN 0.496 nan 8.310 nan 0.000 0.440 264 K N 0.626 120.999 120.400 -0.046 0.000 2.063 264 K HA -0.011 4.310 4.320 0.001 0.000 0.208 264 K C 2.428 178.983 176.600 -0.075 0.000 1.048 264 K CA 1.273 57.530 56.287 -0.050 0.000 0.928 264 K CB -0.454 32.031 32.500 -0.025 0.000 0.713 264 K HN 0.482 nan 8.250 nan 0.000 0.442 265 A N 0.594 123.352 122.820 -0.103 0.000 1.898 265 A HA -0.161 4.159 4.320 0.001 0.000 0.216 265 A C 1.971 179.475 177.584 -0.133 0.000 1.181 265 A CA 1.075 53.042 52.037 -0.117 0.000 0.620 265 A CB -0.635 18.292 19.000 -0.122 0.000 0.819 265 A HN 0.304 nan 8.150 nan 0.000 0.442 266 F N 0.765 120.431 119.950 -0.473 0.000 2.102 266 F HA -0.149 4.379 4.527 0.001 0.000 0.298 266 F C 2.245 177.945 175.800 -0.166 0.000 1.105 266 F CA 1.931 59.670 58.000 -0.435 0.000 1.239 266 F CB -0.467 38.102 39.000 -0.720 0.000 0.991 266 F HN 0.475 nan 8.300 nan 0.000 0.474 267 E N 0.221 120.335 120.200 -0.144 0.000 2.051 267 E HA -0.300 4.051 4.350 0.001 0.000 0.192 267 E C 2.394 178.893 176.600 -0.169 0.000 0.991 267 E CA 1.613 57.917 56.400 -0.161 0.000 0.799 267 E CB -0.308 29.328 29.700 -0.106 0.000 0.748 267 E HN 0.411 nan 8.360 nan 0.000 0.449 268 K N 0.384 120.707 120.400 -0.128 0.000 2.032 268 K HA -0.219 4.102 4.320 0.001 0.000 0.209 268 K C 2.338 178.867 176.600 -0.120 0.000 1.048 268 K CA 1.480 57.701 56.287 -0.109 0.000 0.927 268 K CB -0.300 32.160 32.500 -0.067 0.000 0.712 268 K HN 0.199 nan 8.250 nan 0.000 0.441 269 L N 1.550 122.714 121.223 -0.097 0.000 2.013 269 L HA -0.154 4.186 4.340 0.001 0.000 0.212 269 L C 1.910 178.716 176.870 -0.107 0.000 1.073 269 L CA 1.678 56.495 54.840 -0.038 0.000 0.753 269 L CB -0.297 41.792 42.059 0.050 0.000 0.890 269 L HN 0.256 nan 8.230 nan 0.000 0.432 270 L N -1.019 120.081 121.223 -0.205 0.000 2.551 270 L HA -0.059 4.282 4.340 0.001 0.000 0.228 270 L C 1.787 178.582 176.870 -0.125 0.000 1.153 270 L CA 0.621 55.361 54.840 -0.167 0.000 0.851 270 L CB -0.405 41.525 42.059 -0.215 0.000 0.959 270 L HN 0.393 nan 8.230 nan 0.000 0.451 271 E N -1.017 119.094 120.200 -0.148 0.000 2.489 271 E HA 0.065 4.415 4.350 0.001 0.000 0.204 271 E C -0.020 176.426 176.600 -0.257 0.000 1.006 271 E CA -0.388 55.957 56.400 -0.093 0.000 0.936 271 E CB 0.448 30.152 29.700 0.007 0.000 1.002 271 E HN 0.343 nan 8.360 nan 0.000 0.488 272 N N 0.889 119.318 118.700 -0.452 0.000 2.357 272 N HA -0.036 4.705 4.740 0.001 0.000 0.257 272 N C 0.977 175.740 175.510 -1.245 0.000 1.250 272 N CA 1.476 53.908 53.050 -1.031 0.000 0.862 272 N CB 0.928 38.458 38.487 -1.594 0.000 1.066 272 N HN 0.349 nan 8.380 nan 0.000 0.468 273 G N 1.157 109.300 108.800 -1.094 0.000 2.176 273 G HA2 -0.269 3.692 3.960 0.001 0.000 0.253 273 G HA3 -0.269 3.692 3.960 0.001 0.000 0.253 273 G C 0.070 174.869 174.900 -0.170 0.000 0.979 273 G CA -0.053 44.853 45.100 -0.323 0.000 0.641 273 G HN 0.550 nan 8.290 nan 0.000 0.530 274 I N 1.514 121.908 120.570 -0.293 0.000 2.412 274 I HA 0.447 4.618 4.170 0.001 0.000 0.296 274 I C 0.079 175.930 176.117 -0.444 0.000 0.987 274 I CA -0.635 60.427 61.300 -0.398 0.000 1.180 274 I CB 2.014 39.688 38.000 -0.544 0.000 1.340 274 I HN -0.038 nan 8.210 nan 0.000 0.455 275 T N 6.288 120.565 114.554 -0.461 0.000 2.743 275 T HA 0.469 4.819 4.350 0.001 0.000 0.292 275 T C -0.547 173.906 174.700 -0.411 0.000 0.972 275 T CA -0.212 61.702 62.100 -0.310 0.000 0.967 275 T CB 0.058 68.815 68.868 -0.185 0.000 0.926 275 T HN 0.118 nan 8.240 nan 0.000 0.459 276 F N 4.660 124.567 119.950 -0.073 0.000 2.385 276 F HA 0.398 4.925 4.527 0.001 0.000 0.360 276 F C -1.674 174.089 175.800 -0.063 0.000 1.122 276 F CA -2.542 55.412 58.000 -0.078 0.000 1.090 276 F CB 0.534 39.462 39.000 -0.120 0.000 1.150 276 F HN 0.352 nan 8.300 nan 0.000 0.472 277 P HA 0.012 nan 4.420 nan 0.000 0.268 277 P C 0.892 178.220 177.300 0.047 0.000 1.208 277 P CA -0.338 62.791 63.100 0.048 0.000 0.777 277 P CB 0.693 32.415 31.700 0.036 0.000 0.875 278 K N 1.208 121.622 120.400 0.023 0.000 2.211 278 K HA -0.161 4.160 4.320 0.001 0.000 0.204 278 K C 0.950 177.550 176.600 0.001 0.000 1.047 278 K CA 2.037 58.329 56.287 0.007 0.000 0.935 278 K CB -1.385 31.115 32.500 -0.000 0.000 0.728 278 K HN 0.710 nan 8.250 nan 0.000 0.452 279 D N -0.105 120.301 120.400 0.010 0.000 2.348 279 D HA 0.156 4.797 4.640 0.001 0.000 0.211 279 D C 0.797 177.101 176.300 0.006 0.000 0.998 279 D CA 0.514 54.518 54.000 0.007 0.000 0.873 279 D CB -0.402 40.407 40.800 0.015 0.000 0.925 279 D HN 0.560 nan 8.370 nan 0.000 0.524 280 A N 2.231 125.058 122.820 0.011 0.000 2.555 280 A HA 0.279 4.600 4.320 0.001 0.000 0.233 280 A C -1.858 175.686 177.584 -0.067 0.000 1.060 280 A CA -0.684 51.352 52.037 -0.001 0.000 0.759 280 A CB -0.425 18.598 19.000 0.039 0.000 0.995 280 A HN 0.137 nan 8.150 nan 0.000 0.506 281 P HA 0.191 nan 4.420 nan 0.000 0.272 281 P C 0.079 177.207 177.300 -0.286 0.000 1.230 281 P CA -0.274 62.748 63.100 -0.130 0.000 0.788 281 P CB 0.409 32.047 31.700 -0.103 0.000 0.949 282 S N 1.771 117.317 115.700 -0.257 0.000 2.606 282 S HA 0.236 4.707 4.470 0.001 0.000 0.257 282 S C -2.022 172.260 174.600 -0.531 0.000 1.327 282 S CA -0.572 57.435 58.200 -0.320 0.000 0.984 282 S CB -0.930 62.139 63.200 -0.219 0.000 0.941 282 S HN 0.440 nan 8.310 nan 0.000 0.576 283 P HA 0.264 nan 4.420 nan 0.000 0.272 283 P C -0.900 176.137 177.300 -0.438 0.000 1.223 283 P CA -0.067 62.686 63.100 -0.579 0.000 0.784 283 P CB 0.246 31.714 31.700 -0.387 0.000 0.923 284 F N 0.836 120.653 119.950 -0.221 0.000 2.432 284 F HA 0.468 4.996 4.527 0.001 0.000 0.329 284 F C 0.759 176.295 175.800 -0.440 0.000 1.076 284 F CA -0.657 57.166 58.000 -0.295 0.000 1.018 284 F CB 0.522 39.331 39.000 -0.318 0.000 1.201 284 F HN 0.058 nan 8.300 nan 0.000 0.489 285 I N 3.598 124.060 120.570 -0.179 0.000 2.428 285 I HA 0.223 4.394 4.170 0.001 0.000 0.279 285 I C -0.981 175.051 176.117 -0.142 0.000 1.040 285 I CA -0.467 60.721 61.300 -0.187 0.000 1.171 285 I CB 0.319 38.260 38.000 -0.099 0.000 1.312 285 I HN 0.273 nan 8.210 nan 0.000 0.470 286 F N 5.430 125.420 119.950 0.065 0.000 2.459 286 F HA 0.268 4.795 4.527 0.001 0.000 0.346 286 F C 1.051 176.675 175.800 -0.295 0.000 1.128 286 F CA -0.419 57.464 58.000 -0.196 0.000 1.268 286 F CB 0.376 38.953 39.000 -0.705 0.000 1.161 286 F HN 0.232 nan 8.300 nan 0.000 0.583 287 K N 1.207 121.568 120.400 -0.065 0.000 2.144 287 K HA 0.303 4.623 4.320 0.001 0.000 0.270 287 K C 0.218 176.725 176.600 -0.155 0.000 1.005 287 K CA -0.465 55.784 56.287 -0.063 0.000 0.932 287 K CB 0.964 33.467 32.500 0.006 0.000 1.021 287 K HN 0.756 nan 8.250 nan 0.000 0.462 288 T N -1.353 113.210 114.554 0.015 0.000 2.816 288 T HA 0.195 4.546 4.350 0.001 0.000 0.282 288 T C 1.787 176.582 174.700 0.159 0.000 0.993 288 T CA -0.744 61.457 62.100 0.169 0.000 0.994 288 T CB 0.503 69.461 68.868 0.149 0.000 1.025 288 T HN 0.453 nan 8.240 nan 0.000 0.529 289 L N 0.026 121.371 121.223 0.203 0.000 2.042 289 L HA -0.124 4.217 4.340 0.001 0.000 0.210 289 L C 3.033 179.955 176.870 0.086 0.000 1.076 289 L CA 2.071 56.988 54.840 0.129 0.000 0.749 289 L CB -0.666 41.452 42.059 0.099 0.000 0.893 289 L HN 0.914 nan 8.230 nan 0.000 0.432 290 E N 0.595 120.846 120.200 0.084 0.000 2.077 290 E HA -0.253 4.098 4.350 0.001 0.000 0.193 290 E C 1.890 178.523 176.600 0.055 0.000 0.989 290 E CA 1.396 57.835 56.400 0.064 0.000 0.800 290 E CB 0.056 29.793 29.700 0.062 0.000 0.746 290 E HN 0.507 nan 8.360 nan 0.000 0.452 291 E N -0.205 120.029 120.200 0.058 0.000 2.338 291 E HA -0.149 4.202 4.350 0.001 0.000 0.197 291 E C 1.754 178.380 176.600 0.042 0.000 1.007 291 E CA 0.623 57.050 56.400 0.046 0.000 0.849 291 E CB 0.118 29.843 29.700 0.042 0.000 0.774 291 E HN 0.381 nan 8.360 nan 0.000 0.506 292 Q N -0.740 119.088 119.800 0.047 0.000 2.356 292 Q HA 0.114 4.455 4.340 0.001 0.000 0.205 292 Q C 0.662 176.685 176.000 0.038 0.000 0.901 292 Q CA 0.298 56.125 55.803 0.041 0.000 0.938 292 Q CB 1.137 29.901 28.738 0.043 0.000 1.081 292 Q HN 0.315 nan 8.270 nan 0.000 0.517 293 G N 1.153 109.977 108.800 0.040 0.000 2.225 293 G HA2 -0.231 3.730 3.960 0.001 0.000 0.264 293 G HA3 -0.231 3.730 3.960 0.001 0.000 0.264 293 G C -0.464 174.457 174.900 0.034 0.000 1.060 293 G CA -0.010 45.111 45.100 0.035 0.000 0.833 293 G HN 0.097 nan 8.290 nan 0.000 0.498 294 L N 0.000 121.247 121.223 0.040 0.000 2.949 294 L HA 0.000 4.341 4.340 0.001 0.000 0.249 294 L CA 0.000 54.863 54.840 0.038 0.000 0.813 294 L CB 0.000 42.084 42.059 0.043 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502