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 2wsq_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV APSFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD GXXXXXXXLA SLKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQETHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.014 0.000 1.055 2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 K N 3.401 123.811 120.400 0.016 0.000 2.382 3 K HA 0.234 4.555 4.320 0.001 0.000 0.275 3 K C -2.255 174.372 176.600 0.046 0.000 1.009 3 K CA -0.864 55.434 56.287 0.018 0.000 0.970 3 K CB 0.110 32.615 32.500 0.008 0.000 0.934 3 K HN 0.235 nan 8.250 nan 0.000 0.479 4 P HA -0.068 nan 4.420 nan 0.000 0.273 4 P C -0.802 176.547 177.300 0.082 0.000 1.250 4 P CA -0.391 62.745 63.100 0.061 0.000 0.793 4 P CB 0.478 32.214 31.700 0.060 0.000 1.011 5 Q N 1.526 121.372 119.800 0.076 0.000 2.308 5 Q HA 0.014 4.355 4.340 0.001 0.000 0.313 5 Q C -1.893 174.159 176.000 0.085 0.000 1.075 5 Q CA -0.923 54.925 55.803 0.075 0.000 0.995 5 Q CB 0.038 28.808 28.738 0.054 0.000 1.107 5 Q HN 0.272 nan 8.270 nan 0.000 0.380 6 P HA 0.269 nan 4.420 nan 0.000 0.276 6 P C -0.666 176.631 177.300 -0.005 0.000 1.261 6 P CA -0.093 63.061 63.100 0.089 0.000 0.800 6 P CB 0.876 32.638 31.700 0.102 0.000 1.066 7 I N -0.239 120.318 120.570 -0.022 0.000 2.647 7 I HA 0.520 4.691 4.170 0.001 0.000 0.295 7 I C -0.487 175.571 176.117 -0.099 0.000 1.078 7 I CA -1.029 60.223 61.300 -0.079 0.000 1.048 7 I CB 2.283 40.279 38.000 -0.007 0.000 1.239 7 I HN 0.287 nan 8.210 nan 0.000 0.421 8 A N 4.769 127.487 122.820 -0.171 0.000 2.360 8 A HA 0.861 5.182 4.320 0.001 0.000 0.309 8 A C -0.569 176.976 177.584 -0.065 0.000 1.311 8 A CA -0.456 51.511 52.037 -0.117 0.000 0.805 8 A CB 0.872 19.698 19.000 -0.290 0.000 1.144 8 A HN 0.739 nan 8.150 nan 0.000 0.486 9 A N 1.891 124.738 122.820 0.045 0.000 2.304 9 A HA 0.819 5.139 4.320 0.001 0.000 0.323 9 A C 0.115 177.731 177.584 0.052 0.000 1.195 9 A CA 0.031 52.061 52.037 -0.011 0.000 0.826 9 A CB 1.004 19.983 19.000 -0.036 0.000 1.184 9 A HN 2.041 nan 8.150 nan 0.000 0.496 10 A N 3.197 125.909 122.820 -0.181 0.000 2.285 10 A HA 0.640 4.961 4.320 0.001 0.000 0.310 10 A C -0.538 176.785 177.584 -0.435 0.000 1.266 10 A CA -0.645 51.175 52.037 -0.362 0.000 0.832 10 A CB 0.250 18.730 19.000 -0.866 0.000 1.163 10 A HN 0.761 nan 8.150 nan 0.000 0.499 11 N N 1.559 120.152 118.700 -0.178 0.000 2.455 11 N HA 0.554 5.295 4.740 0.001 0.000 0.280 11 N C -1.152 174.434 175.510 0.127 0.000 1.055 11 N CA 0.130 53.125 53.050 -0.092 0.000 0.961 11 N CB 0.689 39.178 38.487 0.004 0.000 1.121 11 N HN 0.659 nan 8.380 nan 0.000 0.476 12 W N 1.144 122.458 121.300 0.023 0.000 2.689 12 W HA 0.368 5.029 4.660 0.001 0.000 0.340 12 W C 0.570 177.127 176.519 0.064 0.000 1.060 12 W CA -0.774 56.592 57.345 0.035 0.000 1.218 12 W CB 1.378 30.864 29.460 0.043 0.000 1.410 12 W HN 0.577 nan 8.180 nan 0.000 0.528 13 K N -0.244 120.322 120.400 0.275 0.000 2.612 13 K HA 0.136 4.457 4.320 0.001 0.000 0.199 13 K C -0.113 176.562 176.600 0.124 0.000 1.520 13 K CA -0.168 56.227 56.287 0.180 0.000 1.039 13 K CB -1.094 31.488 32.500 0.136 0.000 1.286 13 K HN 0.240 nan 8.250 nan 0.000 0.622 14 C N 1.872 121.224 119.300 0.085 0.000 2.437 14 C HA 0.209 4.669 4.460 0.001 0.000 0.399 14 C C 0.388 175.426 174.990 0.080 0.000 1.478 14 C CA -0.591 58.450 59.018 0.037 0.000 1.538 14 C CB -0.698 27.015 27.740 -0.045 0.000 2.506 14 C HN 0.399 nan 8.230 nan 0.000 0.603 15 N N 2.172 120.904 118.700 0.053 0.000 2.362 15 N HA 0.245 4.986 4.740 0.001 0.000 0.211 15 N C 0.792 176.328 175.510 0.044 0.000 1.170 15 N CA 0.843 53.925 53.050 0.052 0.000 0.828 15 N CB 0.560 39.066 38.487 0.032 0.000 1.034 15 N HN 1.072 nan 8.380 nan 0.000 0.475 16 G N -0.474 108.350 108.800 0.039 0.000 4.775 16 G HA2 0.228 4.188 3.960 0.001 0.000 0.222 16 G HA3 0.228 4.188 3.960 0.001 0.000 0.222 16 G C 0.240 175.134 174.900 -0.010 0.000 0.974 16 G CA -0.091 45.020 45.100 0.018 0.000 0.614 16 G HN 0.232 nan 8.290 nan 0.000 0.427 17 S N -0.790 114.909 115.700 -0.003 0.000 3.697 17 S HA 0.538 5.008 4.470 0.001 0.000 0.184 17 S C 0.578 175.122 174.600 -0.092 0.000 1.045 17 S CA 0.348 58.496 58.200 -0.086 0.000 1.330 17 S CB 0.470 63.562 63.200 -0.180 0.000 1.393 17 S HN 0.623 nan 8.310 nan 0.000 0.855 18 Q N 0.558 120.221 119.800 -0.229 0.000 2.463 18 Q HA -0.195 4.146 4.340 0.001 0.000 0.299 18 Q C 0.049 175.961 176.000 -0.146 0.000 1.353 18 Q CA 1.567 57.231 55.803 -0.232 0.000 0.828 18 Q CB -1.510 27.228 28.738 -0.001 0.000 1.157 18 Q HN 0.888 nan 8.270 nan 0.000 0.436 19 Q N -2.626 117.066 119.800 -0.180 0.000 4.203 19 Q HA 0.061 4.401 4.340 0.001 0.000 0.220 19 Q C 0.809 176.709 176.000 -0.167 0.000 0.838 19 Q CA 1.296 57.017 55.803 -0.137 0.000 0.641 19 Q CB -1.207 27.475 28.738 -0.093 0.000 0.919 19 Q HN 0.168 nan 8.270 nan 0.000 0.533 20 S N -0.278 115.311 115.700 -0.185 0.000 2.453 20 S HA 0.133 4.604 4.470 0.001 0.000 0.231 20 S C 1.429 175.837 174.600 -0.320 0.000 1.005 20 S CA 1.089 59.161 58.200 -0.213 0.000 0.949 20 S CB -0.015 63.076 63.200 -0.182 0.000 0.774 20 S HN 0.405 nan 8.310 nan 0.000 0.510 21 L N 0.090 121.093 121.223 -0.368 0.000 2.298 21 L HA 0.149 4.490 4.340 0.001 0.000 0.209 21 L C 2.609 179.258 176.870 -0.368 0.000 1.084 21 L CA 0.727 55.262 54.840 -0.508 0.000 0.816 21 L CB -0.383 41.342 42.059 -0.557 0.000 0.967 21 L HN 0.309 nan 8.230 nan 0.000 0.460 22 S N -0.201 115.348 115.700 -0.253 0.000 2.406 22 S HA -0.139 4.332 4.470 0.001 0.000 0.228 22 S C 1.741 176.234 174.600 -0.178 0.000 1.020 22 S CA 1.118 59.219 58.200 -0.165 0.000 0.965 22 S CB 0.068 63.196 63.200 -0.121 0.000 0.798 22 S HN 0.385 nan 8.310 nan 0.000 0.488 23 E N 0.535 120.610 120.200 -0.208 0.000 2.072 23 E HA -0.002 4.349 4.350 0.001 0.000 0.190 23 E C 2.070 178.503 176.600 -0.278 0.000 0.982 23 E CA 0.662 56.943 56.400 -0.198 0.000 0.803 23 E CB -0.174 29.422 29.700 -0.173 0.000 0.755 23 E HN 0.410 nan 8.360 nan 0.000 0.453 24 L N 1.055 122.047 121.223 -0.385 0.000 2.012 24 L HA -0.220 4.121 4.340 0.001 0.000 0.210 24 L C 2.365 178.756 176.870 -0.798 0.000 1.073 24 L CA 1.120 55.600 54.840 -0.598 0.000 0.748 24 L CB -0.188 41.465 42.059 -0.677 0.000 0.891 24 L HN 0.230 nan 8.230 nan 0.000 0.431 25 I N -0.252 120.045 120.570 -0.454 0.000 2.127 25 I HA -0.352 3.819 4.170 0.001 0.000 0.241 25 I C 2.152 178.153 176.117 -0.193 0.000 1.075 25 I CA 1.492 62.667 61.300 -0.207 0.000 1.334 25 I CB -0.557 37.446 38.000 0.006 0.000 1.040 25 I HN 0.336 nan 8.210 nan 0.000 0.405 26 D N 0.925 121.224 120.400 -0.168 0.000 2.133 26 D HA -0.230 4.411 4.640 0.001 0.000 0.192 26 D C 2.156 178.395 176.300 -0.102 0.000 1.001 26 D CA 1.105 55.040 54.000 -0.107 0.000 0.844 26 D CB -0.528 40.213 40.800 -0.099 0.000 0.944 26 D HN 0.229 nan 8.370 nan 0.000 0.447 27 L N 0.193 121.300 121.223 -0.193 0.000 2.127 27 L HA -0.186 4.155 4.340 0.001 0.000 0.211 27 L C 1.909 178.812 176.870 0.055 0.000 1.089 27 L CA 1.554 56.320 54.840 -0.124 0.000 0.757 27 L CB -0.552 41.375 42.059 -0.220 0.000 0.899 27 L HN -0.097 nan 8.230 nan 0.000 0.434 28 F N 0.407 120.354 119.950 -0.006 0.000 2.149 28 F HA -0.033 4.495 4.527 0.001 0.000 0.294 28 F C 2.473 178.246 175.800 -0.044 0.000 1.095 28 F CA 0.573 58.529 58.000 -0.074 0.000 1.276 28 F CB -1.361 37.438 39.000 -0.336 0.000 1.023 28 F HN 0.196 nan 8.300 nan 0.000 0.480 29 N N 0.201 118.970 118.700 0.115 0.000 2.348 29 N HA -0.136 4.604 4.740 0.001 0.000 0.185 29 N C 1.657 177.205 175.510 0.064 0.000 1.019 29 N CA 1.450 54.541 53.050 0.069 0.000 0.880 29 N CB -0.474 38.014 38.487 0.001 0.000 0.965 29 N HN 0.316 nan 8.380 nan 0.000 0.437 30 S N -1.405 114.348 115.700 0.087 0.000 2.577 30 S HA 0.137 4.607 4.470 0.001 0.000 0.219 30 S C 0.487 175.150 174.600 0.104 0.000 0.962 30 S CA -0.480 57.756 58.200 0.060 0.000 0.921 30 S CB 0.155 63.375 63.200 0.033 0.000 0.789 30 S HN -0.086 nan 8.310 nan 0.000 0.497 31 T N 3.431 118.101 114.554 0.195 0.000 2.749 31 T HA 0.512 4.862 4.350 0.001 0.000 0.287 31 T C -0.061 174.811 174.700 0.288 0.000 0.970 31 T CA -0.474 61.767 62.100 0.235 0.000 0.980 31 T CB 1.372 70.411 68.868 0.285 0.000 0.924 31 T HN 0.469 nan 8.240 nan 0.000 0.456 32 S N 3.730 119.541 115.700 0.184 0.000 2.499 32 S HA 0.619 5.090 4.470 0.001 0.000 0.279 32 S C -0.274 174.448 174.600 0.203 0.000 1.219 32 S CA -0.829 57.466 58.200 0.158 0.000 1.062 32 S CB 0.126 63.369 63.200 0.072 0.000 0.978 32 S HN 0.617 nan 8.310 nan 0.000 0.489 33 I N 3.782 124.499 120.570 0.246 0.000 2.382 33 I HA 0.245 4.415 4.170 0.001 0.000 0.285 33 I C 0.670 176.844 176.117 0.094 0.000 1.007 33 I CA -0.905 60.488 61.300 0.156 0.000 1.142 33 I CB 1.581 39.629 38.000 0.081 0.000 1.289 33 I HN 0.868 nan 8.210 nan 0.000 0.453 34 N N 5.910 124.677 118.700 0.111 0.000 2.085 34 N HA -0.132 4.608 4.740 0.001 0.000 0.191 34 N C 0.865 176.435 175.510 0.101 0.000 1.058 34 N CA 1.007 54.124 53.050 0.112 0.000 0.849 34 N CB -0.456 38.113 38.487 0.137 0.000 1.038 34 N HN 0.599 nan 8.380 nan 0.000 0.434 35 H N -0.164 118.907 119.070 0.002 0.000 2.730 35 H HA 0.157 4.714 4.556 0.001 0.000 0.376 35 H C -0.825 174.497 175.328 -0.009 0.000 1.299 35 H CA -0.230 55.814 56.048 -0.006 0.000 1.447 35 H CB -0.037 29.712 29.762 -0.022 0.000 1.493 35 H HN 0.327 nan 8.280 nan 0.000 0.619 36 D N 0.534 120.912 120.400 -0.036 0.000 2.338 36 D HA 0.314 4.955 4.640 0.001 0.000 0.255 36 D C -0.932 175.261 176.300 -0.178 0.000 1.237 36 D CA -0.168 53.775 54.000 -0.094 0.000 0.883 36 D CB 0.103 40.904 40.800 0.002 0.000 1.087 36 D HN 0.440 nan 8.370 nan 0.000 0.485 37 V N 3.496 123.238 119.914 -0.286 0.000 3.000 37 V HA 0.392 4.512 4.120 0.001 0.000 0.300 37 V C -1.833 174.110 176.094 -0.252 0.000 1.251 37 V CA -0.779 61.348 62.300 -0.288 0.000 0.972 37 V CB 2.161 33.686 31.823 -0.496 0.000 1.065 37 V HN 0.556 nan 8.190 nan 0.000 0.431 38 Q N 4.621 124.291 119.800 -0.216 0.000 2.340 38 Q HA 0.581 4.921 4.340 0.001 0.000 0.259 38 Q C -0.993 174.751 176.000 -0.427 0.000 0.964 38 Q CA -0.106 55.530 55.803 -0.279 0.000 0.900 38 Q CB 1.115 29.735 28.738 -0.197 0.000 1.228 38 Q HN 0.914 nan 8.270 nan 0.000 0.449 39 C N 3.358 122.295 119.300 -0.604 0.000 2.365 39 C HA 0.803 5.263 4.460 0.001 0.000 0.351 39 C C -0.387 174.087 174.990 -0.860 0.000 1.240 39 C CA -0.804 57.691 59.018 -0.871 0.000 2.062 39 C CB 0.544 27.294 27.740 -1.650 0.000 2.387 39 C HN 0.657 nan 8.230 nan 0.000 0.537 40 V N 3.510 123.016 119.914 -0.679 0.000 2.638 40 V HA 0.600 4.721 4.120 0.001 0.000 0.306 40 V C -0.432 175.403 176.094 -0.432 0.000 1.052 40 V CA -0.432 61.528 62.300 -0.567 0.000 0.885 40 V CB 1.867 33.337 31.823 -0.589 0.000 0.999 40 V HN 0.761 nan 8.190 nan 0.000 0.424 41 V N 1.658 121.350 119.914 -0.370 0.000 2.378 41 V HA 0.922 5.042 4.120 0.001 0.000 0.288 41 V C 0.211 176.051 176.094 -0.423 0.000 1.016 41 V CA -0.780 61.201 62.300 -0.532 0.000 0.840 41 V CB 1.433 32.920 31.823 -0.560 0.000 0.994 41 V HN 1.003 nan 8.190 nan 0.000 0.431 42 A N 7.216 129.772 122.820 -0.440 0.000 2.690 42 A HA 0.807 5.127 4.320 0.001 0.000 0.342 42 A C -2.183 175.310 177.584 -0.151 0.000 1.410 42 A CA -1.578 50.341 52.037 -0.197 0.000 0.958 42 A CB 0.176 19.119 19.000 -0.096 0.000 1.153 42 A HN 0.723 nan 8.150 nan 0.000 0.497 43 P HA 0.222 nan 4.420 nan 0.000 0.278 43 P C 0.250 177.695 177.300 0.241 0.000 1.258 43 P CA -0.188 63.069 63.100 0.262 0.000 0.811 43 P CB 0.984 32.907 31.700 0.372 0.000 1.063 44 S N 0.523 116.406 115.700 0.306 0.000 2.563 44 S HA -0.031 4.440 4.470 0.001 0.000 0.284 44 S C 1.157 175.850 174.600 0.155 0.000 1.331 44 S CA -0.415 57.902 58.200 0.195 0.000 1.047 44 S CB -0.470 62.807 63.200 0.128 0.000 0.859 44 S HN 0.470 nan 8.310 nan 0.000 0.514 45 F N 2.546 122.501 119.950 0.010 0.000 2.111 45 F HA -0.178 4.349 4.527 0.001 0.000 0.300 45 F C 2.092 177.862 175.800 -0.049 0.000 1.088 45 F CA 2.076 60.066 58.000 -0.017 0.000 1.243 45 F CB -0.445 38.532 39.000 -0.038 0.000 0.996 45 F HN 0.462 nan 8.300 nan 0.000 0.483 46 V N -0.468 119.449 119.914 0.005 0.000 3.305 46 V HA -0.209 3.911 4.120 0.001 0.000 0.269 46 V C 1.030 177.000 176.094 -0.208 0.000 1.157 46 V CA 1.779 63.990 62.300 -0.149 0.000 1.157 46 V CB -0.989 30.752 31.823 -0.137 0.000 0.772 46 V HN 0.528 nan 8.190 nan 0.000 0.498 47 H N -1.976 117.088 119.070 -0.010 0.000 2.672 47 H HA 0.212 4.768 4.556 0.001 0.000 0.277 47 H C 1.618 176.957 175.328 0.019 0.000 1.074 47 H CA -0.374 55.690 56.048 0.026 0.000 1.173 47 H CB 0.708 30.532 29.762 0.103 0.000 1.558 47 H HN 0.289 nan 8.280 nan 0.000 0.539 48 L N 0.935 122.169 121.223 0.017 0.000 2.042 48 L HA -0.156 4.185 4.340 0.001 0.000 0.210 48 L C 2.552 179.491 176.870 0.116 0.000 1.076 48 L CA 1.808 56.654 54.840 0.011 0.000 0.749 48 L CB -0.768 41.160 42.059 -0.217 0.000 0.893 48 L HN 0.365 nan 8.230 nan 0.000 0.432 49 A N -1.475 121.373 122.820 0.046 0.000 1.858 49 A HA -0.225 4.096 4.320 0.001 0.000 0.216 49 A C 2.323 179.993 177.584 0.144 0.000 1.190 49 A CA 1.866 53.996 52.037 0.155 0.000 0.617 49 A CB -0.513 18.517 19.000 0.051 0.000 0.827 49 A HN 0.315 nan 8.150 nan 0.000 0.443 50 M N -0.196 119.473 119.600 0.115 0.000 2.175 50 M HA -0.094 4.386 4.480 0.001 0.000 0.264 50 M C 2.120 178.479 176.300 0.098 0.000 1.063 50 M CA 1.965 57.321 55.300 0.092 0.000 1.119 50 M CB -1.416 31.229 32.600 0.075 0.000 1.377 50 M HN 0.503 nan 8.290 nan 0.000 0.415 51 T N 0.015 114.652 114.554 0.138 0.000 2.674 51 T HA -0.186 4.165 4.350 0.001 0.000 0.265 51 T C 1.831 176.605 174.700 0.123 0.000 1.039 51 T CA 1.440 63.634 62.100 0.157 0.000 1.150 51 T CB -0.217 68.772 68.868 0.200 0.000 0.864 51 T HN 0.362 nan 8.240 nan 0.000 0.427 52 K N 0.691 121.168 120.400 0.129 0.000 2.281 52 K HA -0.185 4.135 4.320 0.001 0.000 0.203 52 K C 2.304 178.933 176.600 0.048 0.000 1.046 52 K CA 1.468 57.806 56.287 0.085 0.000 0.938 52 K CB 0.025 32.580 32.500 0.091 0.000 0.737 52 K HN 0.390 nan 8.250 nan 0.000 0.458 53 E N 0.331 120.568 120.200 0.062 0.000 2.086 53 E HA -0.087 4.263 4.350 0.001 0.000 0.190 53 E C 1.618 178.236 176.600 0.030 0.000 0.975 53 E CA 1.062 57.486 56.400 0.039 0.000 0.813 53 E CB 0.091 29.818 29.700 0.046 0.000 0.768 53 E HN 0.052 nan 8.360 nan 0.000 0.457 54 R N -0.214 120.310 120.500 0.039 0.000 2.280 54 R HA 0.225 4.566 4.340 0.001 0.000 0.195 54 R C 0.028 176.346 176.300 0.030 0.000 0.935 54 R CA -0.140 55.975 56.100 0.025 0.000 1.033 54 R CB -0.210 30.100 30.300 0.017 0.000 0.964 54 R HN 0.230 nan 8.270 nan 0.000 0.489 55 L N 1.534 122.787 121.223 0.050 0.000 2.265 55 L HA 0.101 4.441 4.340 0.001 0.000 0.288 55 L C 0.773 177.667 176.870 0.040 0.000 1.058 55 L CA 0.389 55.260 54.840 0.051 0.000 0.809 55 L CB 1.494 43.605 42.059 0.087 0.000 1.179 55 L HN 0.032 nan 8.230 nan 0.000 0.429 56 S N 1.625 117.344 115.700 0.032 0.000 2.684 56 S HA 0.134 4.605 4.470 0.001 0.000 0.268 56 S C 0.576 175.210 174.600 0.056 0.000 1.075 56 S CA -0.253 57.965 58.200 0.031 0.000 1.184 56 S CB -0.436 62.765 63.200 0.002 0.000 1.129 56 S HN 0.678 nan 8.310 nan 0.000 0.630 57 H N 5.595 124.648 119.070 -0.029 0.000 3.157 57 H HA 0.135 4.691 4.556 0.001 0.000 0.299 57 H C -1.617 173.770 175.328 0.097 0.000 0.961 57 H CA -0.472 55.583 56.048 0.012 0.000 1.428 57 H CB 1.182 30.890 29.762 -0.090 0.000 1.459 57 H HN 0.195 nan 8.280 nan 0.000 0.566 58 P HA -0.071 nan 4.420 nan 0.000 0.234 58 P C 0.382 177.815 177.300 0.222 0.000 1.167 58 P CA 1.026 64.230 63.100 0.173 0.000 0.763 58 P CB 0.325 32.067 31.700 0.070 0.000 0.835 59 K N -1.508 119.135 120.400 0.405 0.000 2.373 59 K HA 0.194 4.514 4.320 0.001 0.000 0.202 59 K C -0.127 176.448 176.600 -0.042 0.000 1.025 59 K CA -0.131 56.235 56.287 0.132 0.000 1.115 59 K CB 0.208 32.747 32.500 0.064 0.000 0.858 59 K HN 0.089 nan 8.250 nan 0.000 0.525 60 F N 1.198 121.093 119.950 -0.092 0.000 2.482 60 F HA 0.260 4.788 4.527 0.001 0.000 0.331 60 F C -0.026 175.684 175.800 -0.150 0.000 1.115 60 F CA -1.142 56.761 58.000 -0.161 0.000 0.955 60 F CB 1.583 40.525 39.000 -0.096 0.000 1.136 60 F HN -0.301 nan 8.300 nan 0.000 0.452 61 V N 2.006 121.825 119.914 -0.159 0.000 2.914 61 V HA 0.652 4.772 4.120 0.001 0.000 0.314 61 V C -0.535 175.446 176.094 -0.188 0.000 1.084 61 V CA -1.059 61.123 62.300 -0.195 0.000 0.963 61 V CB 1.988 33.563 31.823 -0.412 0.000 1.025 61 V HN 0.593 nan 8.190 nan 0.000 0.432 62 I N 2.793 123.326 120.570 -0.061 0.000 2.385 62 I HA 0.765 4.936 4.170 0.001 0.000 0.294 62 I C 0.539 176.696 176.117 0.067 0.000 0.988 62 I CA -0.313 60.983 61.300 -0.007 0.000 1.265 62 I CB 1.662 39.702 38.000 0.066 0.000 1.388 62 I HN 0.986 nan 8.210 nan 0.000 0.480 63 A N 4.781 127.635 122.820 0.056 0.000 2.355 63 A HA 0.891 5.212 4.320 0.001 0.000 0.324 63 A C -0.361 177.305 177.584 0.137 0.000 1.117 63 A CA -0.591 51.549 52.037 0.172 0.000 0.785 63 A CB 1.381 20.472 19.000 0.152 0.000 1.254 63 A HN 0.771 nan 8.150 nan 0.000 0.453 64 A N 1.014 123.937 122.820 0.172 0.000 2.286 64 A HA 0.635 4.956 4.320 0.001 0.000 0.286 64 A C -0.031 177.607 177.584 0.091 0.000 1.097 64 A CA -0.327 51.791 52.037 0.135 0.000 0.821 64 A CB 0.383 19.469 19.000 0.143 0.000 1.076 64 A HN 0.840 nan 8.150 nan 0.000 0.490 65 Q N 0.255 120.107 119.800 0.087 0.000 2.282 65 Q HA 0.330 4.671 4.340 0.001 0.000 0.260 65 Q C -0.795 175.226 176.000 0.035 0.000 0.964 65 Q CA -0.501 55.337 55.803 0.058 0.000 0.880 65 Q CB 1.034 29.814 28.738 0.069 0.000 1.286 65 Q HN 0.836 nan 8.270 nan 0.000 0.445 66 N N 1.203 119.908 118.700 0.009 0.000 2.724 66 N HA -0.225 4.516 4.740 0.001 0.000 0.293 66 N C -1.342 174.144 175.510 -0.040 0.000 1.090 66 N CA 0.430 53.472 53.050 -0.013 0.000 0.793 66 N CB -0.337 38.156 38.487 0.010 0.000 0.958 66 N HN 0.531 nan 8.380 nan 0.000 0.575 67 A N 0.776 123.555 122.820 -0.068 0.000 2.943 67 A HA 0.629 4.950 4.320 0.001 0.000 0.327 67 A C 0.935 178.449 177.584 -0.118 0.000 1.141 67 A CA -0.125 51.859 52.037 -0.089 0.000 0.773 67 A CB 0.456 19.421 19.000 -0.060 0.000 1.143 67 A HN 0.521 nan 8.150 nan 0.000 0.463 68 G N 0.962 109.699 108.800 -0.106 0.000 2.608 68 G HA2 0.344 4.305 3.960 0.001 0.000 0.212 68 G HA3 0.344 4.305 3.960 0.001 0.000 0.212 68 G C 0.420 175.264 174.900 -0.094 0.000 1.572 68 G CA 0.293 45.329 45.100 -0.107 0.000 1.064 68 G HN 1.519 nan 8.290 nan 0.000 0.556 69 N N -1.622 117.033 118.700 -0.076 0.000 3.541 69 N HA -0.169 4.571 4.740 0.001 0.000 0.292 69 N C 1.144 176.625 175.510 -0.048 0.000 1.964 69 N CA 0.857 53.871 53.050 -0.059 0.000 2.344 69 N CB -0.664 37.785 38.487 -0.062 0.000 0.672 69 N HN 1.092 nan 8.380 nan 0.000 0.620 70 A N 4.573 127.375 122.820 -0.031 0.000 1.909 70 A HA -0.283 4.038 4.320 0.001 0.000 0.221 70 A C 1.660 179.248 177.584 0.008 0.000 1.223 70 A CA 2.496 54.528 52.037 -0.009 0.000 0.658 70 A CB -0.503 18.495 19.000 -0.002 0.000 0.831 70 A HN 0.863 nan 8.150 nan 0.000 0.462 71 D N -0.189 120.212 120.400 0.002 0.000 2.106 71 D HA -0.035 4.606 4.640 0.001 0.000 0.191 71 D C 1.519 177.834 176.300 0.025 0.000 0.997 71 D CA 1.335 55.343 54.000 0.013 0.000 0.834 71 D CB -1.056 39.744 40.800 -0.001 0.000 0.956 71 D HN 0.496 nan 8.370 nan 0.000 0.448 81 A N 1.031 123.946 122.820 0.158 0.000 1.903 81 A HA -0.285 4.036 4.320 0.001 0.000 0.219 81 A C 2.350 180.030 177.584 0.161 0.000 1.191 81 A CA 3.050 55.176 52.037 0.148 0.000 0.638 81 A CB -0.781 18.273 19.000 0.091 0.000 0.823 81 A HN 0.615 nan 8.150 nan 0.000 0.451 82 S N -0.425 115.363 115.700 0.147 0.000 2.383 82 S HA -0.042 4.428 4.470 0.001 0.000 0.227 82 S C 1.952 176.687 174.600 0.225 0.000 1.026 82 S CA 1.232 59.526 58.200 0.156 0.000 0.981 82 S CB -0.675 62.595 63.200 0.116 0.000 0.818 82 S HN 0.447 nan 8.310 nan 0.000 0.472 83 L N 0.606 121.986 121.223 0.263 0.000 1.989 83 L HA -0.104 4.237 4.340 0.001 0.000 0.211 83 L C 2.943 180.044 176.870 0.385 0.000 1.071 83 L CA 1.812 56.865 54.840 0.356 0.000 0.749 83 L CB -0.418 41.881 42.059 0.400 0.000 0.890 83 L HN 0.311 nan 8.230 nan 0.000 0.431 84 K N 0.060 120.671 120.400 0.351 0.000 2.155 84 K HA -0.189 4.132 4.320 0.001 0.000 0.203 84 K C 1.607 178.258 176.600 0.084 0.000 1.052 84 K CA 1.438 57.791 56.287 0.110 0.000 0.948 84 K CB -0.202 32.299 32.500 0.000 0.000 0.728 84 K HN 0.172 nan 8.250 nan 0.000 0.448 85 D N -1.308 119.177 120.400 0.141 0.000 2.234 85 D HA -0.106 4.535 4.640 0.001 0.000 0.205 85 D C 1.185 177.577 176.300 0.154 0.000 0.962 85 D CA 0.493 54.562 54.000 0.116 0.000 0.855 85 D CB -0.035 40.836 40.800 0.118 0.000 0.951 85 D HN 0.206 nan 8.370 nan 0.000 0.500 86 F N -0.341 119.641 119.950 0.053 0.000 2.802 86 F HA 0.201 4.729 4.527 0.001 0.000 0.300 86 F C 1.764 177.587 175.800 0.038 0.000 1.168 86 F CA 1.185 59.212 58.000 0.044 0.000 1.433 86 F CB 0.277 39.309 39.000 0.053 0.000 1.115 86 F HN 0.100 nan 8.300 nan 0.000 0.582 87 G N -0.133 108.673 108.800 0.011 0.000 2.254 87 G HA2 -0.250 3.710 3.960 0.001 0.000 0.225 87 G HA3 -0.250 3.710 3.960 0.001 0.000 0.225 87 G C 0.161 175.080 174.900 0.033 0.000 1.003 87 G CA 0.027 45.090 45.100 -0.062 0.000 0.622 87 G HN 0.214 nan 8.290 nan 0.000 0.507 88 V N 1.479 121.499 119.914 0.177 0.000 2.529 88 V HA 0.281 4.402 4.120 0.001 0.000 0.292 88 V C 1.081 177.306 176.094 0.219 0.000 1.028 88 V CA 1.484 63.940 62.300 0.259 0.000 1.074 88 V CB 1.064 33.114 31.823 0.378 0.000 0.958 88 V HN 0.531 nan 8.190 nan 0.000 0.481 89 N N 2.214 121.052 118.700 0.231 0.000 2.143 89 N HA 0.183 4.924 4.740 0.001 0.000 0.222 89 N C -0.699 174.980 175.510 0.283 0.000 1.264 89 N CA -0.275 52.791 53.050 0.028 0.000 0.897 89 N CB 0.589 39.081 38.487 0.008 0.000 1.092 89 N HN 0.595 nan 8.380 nan 0.000 0.516 90 W N 1.268 122.724 121.300 0.261 0.000 2.689 90 W HA 0.652 5.312 4.660 0.001 0.000 0.340 90 W C -0.631 176.018 176.519 0.216 0.000 1.060 90 W CA -0.639 56.840 57.345 0.224 0.000 1.218 90 W CB 1.161 30.673 29.460 0.087 0.000 1.410 90 W HN -0.260 nan 8.180 nan 0.000 0.528 91 I N 2.078 122.820 120.570 0.286 0.000 2.722 91 I HA 0.565 4.735 4.170 0.001 0.000 0.295 91 I C -1.459 174.716 176.117 0.096 0.000 1.161 91 I CA -1.023 60.343 61.300 0.110 0.000 1.032 91 I CB 1.693 39.620 38.000 -0.121 0.000 1.244 91 I HN 0.050 nan 8.210 nan 0.000 0.421 92 V N 7.622 127.580 119.914 0.073 0.000 2.384 92 V HA 0.417 4.538 4.120 0.001 0.000 0.287 92 V C -0.261 175.843 176.094 0.016 0.000 1.020 92 V CA -0.548 61.786 62.300 0.056 0.000 0.850 92 V CB 1.484 33.342 31.823 0.058 0.000 0.987 92 V HN 0.470 nan 8.190 nan 0.000 0.436 93 L N 4.522 125.745 121.223 0.001 0.000 2.277 93 L HA 0.502 4.842 4.340 0.001 0.000 0.284 93 L C 1.081 177.962 176.870 0.017 0.000 1.028 93 L CA -0.320 54.516 54.840 -0.007 0.000 0.835 93 L CB 1.374 43.408 42.059 -0.041 0.000 1.215 93 L HN 0.819 nan 8.230 nan 0.000 0.425 94 G N 0.372 109.187 108.800 0.024 0.000 3.213 94 G HA2 -0.036 3.924 3.960 0.001 0.000 0.263 94 G HA3 -0.036 3.924 3.960 0.001 0.000 0.263 94 G C 0.748 175.661 174.900 0.023 0.000 0.829 94 G CA -0.171 44.935 45.100 0.011 0.000 1.983 94 G HN 0.725 nan 8.290 nan 0.000 0.616 95 H N 1.683 120.708 119.070 -0.074 0.000 2.395 95 H HA -0.148 4.408 4.556 0.001 0.000 0.299 95 H C 2.625 177.878 175.328 -0.124 0.000 1.070 95 H CA 1.921 57.920 56.048 -0.081 0.000 1.356 95 H CB 0.193 29.914 29.762 -0.069 0.000 1.401 95 H HN 0.474 nan 8.280 nan 0.000 0.524 96 S N 0.056 115.619 115.700 -0.228 0.000 2.370 96 S HA -0.214 4.257 4.470 0.001 0.000 0.226 96 S C 1.996 176.326 174.600 -0.451 0.000 1.033 96 S CA 1.538 59.532 58.200 -0.344 0.000 1.011 96 S CB -0.305 62.747 63.200 -0.248 0.000 0.852 96 S HN 0.630 nan 8.310 nan 0.000 0.457 97 E N 1.189 121.123 120.200 -0.442 0.000 2.046 97 E HA -0.020 4.331 4.350 0.001 0.000 0.190 97 E C 2.559 178.667 176.600 -0.821 0.000 0.982 97 E CA 0.831 56.773 56.400 -0.763 0.000 0.800 97 E CB -0.132 29.276 29.700 -0.486 0.000 0.756 97 E HN 0.519 nan 8.360 nan 0.000 0.449 98 R N 0.598 120.876 120.500 -0.369 0.000 2.120 98 R HA -0.092 4.249 4.340 0.001 0.000 0.234 98 R C 2.428 178.609 176.300 -0.198 0.000 1.123 98 R CA 0.930 56.941 56.100 -0.147 0.000 0.975 98 R CB -0.215 30.167 30.300 0.138 0.000 0.866 98 R HN 0.056 nan 8.270 nan 0.000 0.446 99 R N 0.810 121.101 120.500 -0.348 0.000 2.073 99 R HA -0.138 4.203 4.340 0.001 0.000 0.234 99 R C 2.104 178.247 176.300 -0.262 0.000 1.134 99 R CA 1.757 57.660 56.100 -0.330 0.000 0.952 99 R CB -0.208 29.754 30.300 -0.563 0.000 0.850 99 R HN 0.226 nan 8.270 nan 0.000 0.433 100 A N -0.302 122.286 122.820 -0.387 0.000 1.898 100 A HA -0.081 4.240 4.320 0.001 0.000 0.214 100 A C 1.932 179.416 177.584 -0.166 0.000 1.183 100 A CA 0.915 52.780 52.037 -0.287 0.000 0.622 100 A CB -0.576 18.204 19.000 -0.366 0.000 0.824 100 A HN 0.532 nan 8.150 nan 0.000 0.444 101 Y N -2.722 117.344 120.300 -0.390 0.000 2.269 101 Y HA -0.093 4.458 4.550 0.001 0.000 0.294 101 Y C 1.807 177.438 175.900 -0.449 0.000 1.120 101 Y CA 0.936 58.672 58.100 -0.607 0.000 1.159 101 Y CB -0.098 37.651 38.460 -1.185 0.000 1.024 101 Y HN 0.410 nan 8.280 nan 0.000 0.532 102 Y N -1.461 118.907 120.300 0.112 0.000 2.453 102 Y HA 0.391 4.942 4.550 0.001 0.000 0.247 102 Y C 1.602 177.521 175.900 0.031 0.000 1.124 102 Y CA -0.034 58.106 58.100 0.066 0.000 1.243 102 Y CB 1.257 39.752 38.460 0.059 0.000 1.213 102 Y HN 0.133 nan 8.280 nan 0.000 0.523 103 G N 1.765 110.624 108.800 0.098 0.000 2.137 103 G HA2 -0.337 3.624 3.960 0.001 0.000 0.237 103 G HA3 -0.337 3.624 3.960 0.001 0.000 0.237 103 G C -0.118 174.827 174.900 0.074 0.000 1.002 103 G CA 0.221 45.357 45.100 0.061 0.000 0.702 103 G HN 0.470 nan 8.290 nan 0.000 0.515 104 E N 1.556 121.814 120.200 0.097 0.000 2.558 104 E HA 0.322 4.672 4.350 0.001 0.000 0.255 104 E C 1.388 178.085 176.600 0.161 0.000 0.968 104 E CA 0.563 57.043 56.400 0.133 0.000 0.939 104 E CB 0.259 30.071 29.700 0.186 0.000 0.921 104 E HN 0.527 nan 8.360 nan 0.000 0.477 105 T N 2.455 117.087 114.554 0.129 0.000 2.828 105 T HA 0.128 4.479 4.350 0.001 0.000 0.290 105 T C 0.962 175.750 174.700 0.147 0.000 1.019 105 T CA -0.728 61.443 62.100 0.118 0.000 1.031 105 T CB 0.919 69.819 68.868 0.054 0.000 1.001 105 T HN 0.442 nan 8.240 nan 0.000 0.531 106 N N 0.763 119.529 118.700 0.111 0.000 2.270 106 N HA -0.040 4.700 4.740 0.001 0.000 0.181 106 N C 1.668 177.120 175.510 -0.097 0.000 1.016 106 N CA 0.850 53.907 53.050 0.013 0.000 0.870 106 N CB -0.355 38.170 38.487 0.064 0.000 0.979 106 N HN 0.698 nan 8.380 nan 0.000 0.431 107 E N 0.737 120.914 120.200 -0.040 0.000 2.106 107 E HA -0.011 4.340 4.350 0.001 0.000 0.192 107 E C 1.872 178.430 176.600 -0.071 0.000 0.984 107 E CA 0.395 56.767 56.400 -0.046 0.000 0.806 107 E CB -0.089 29.601 29.700 -0.017 0.000 0.750 107 E HN 0.262 nan 8.360 nan 0.000 0.458 108 I N 0.117 120.648 120.570 -0.065 0.000 2.202 108 I HA -0.191 3.980 4.170 0.001 0.000 0.242 108 I C 2.342 178.382 176.117 -0.129 0.000 1.091 108 I CA 0.894 62.152 61.300 -0.071 0.000 1.368 108 I CB -0.907 37.077 38.000 -0.027 0.000 1.058 108 I HN 0.078 nan 8.210 nan 0.000 0.410 109 V N 1.326 121.096 119.914 -0.240 0.000 2.407 109 V HA -0.260 3.860 4.120 0.001 0.000 0.248 109 V C 2.715 178.662 176.094 -0.246 0.000 1.055 109 V CA 1.962 64.066 62.300 -0.326 0.000 1.049 109 V CB -0.488 30.893 31.823 -0.738 0.000 0.662 109 V HN 0.434 nan 8.190 nan 0.000 0.455 110 A N -0.369 122.321 122.820 -0.218 0.000 1.883 110 A HA -0.274 4.047 4.320 0.001 0.000 0.217 110 A C 1.984 179.490 177.584 -0.130 0.000 1.186 110 A CA 2.143 54.085 52.037 -0.159 0.000 0.624 110 A CB -0.864 18.068 19.000 -0.114 0.000 0.822 110 A HN 0.616 nan 8.150 nan 0.000 0.444 111 D N -0.169 120.167 120.400 -0.107 0.000 2.123 111 D HA -0.146 4.495 4.640 0.001 0.000 0.196 111 D C 1.965 178.206 176.300 -0.097 0.000 0.992 111 D CA 1.527 55.476 54.000 -0.086 0.000 0.833 111 D CB -0.265 40.495 40.800 -0.067 0.000 0.954 111 D HN 0.535 nan 8.370 nan 0.000 0.455 112 K N 0.417 120.749 120.400 -0.113 0.000 2.057 112 K HA -0.055 4.266 4.320 0.001 0.000 0.206 112 K C 2.285 178.802 176.600 -0.138 0.000 1.050 112 K CA 0.508 56.722 56.287 -0.121 0.000 0.935 112 K CB -0.183 32.244 32.500 -0.121 0.000 0.715 112 K HN 0.014 nan 8.250 nan 0.000 0.439 113 V N 1.882 121.704 119.914 -0.152 0.000 2.233 113 V HA -0.311 3.810 4.120 0.001 0.000 0.247 113 V C 2.496 178.498 176.094 -0.154 0.000 1.050 113 V CA 2.209 64.408 62.300 -0.168 0.000 1.010 113 V CB -0.867 30.835 31.823 -0.203 0.000 0.637 113 V HN 0.380 nan 8.190 nan 0.000 0.444 114 A N -0.115 122.620 122.820 -0.142 0.000 1.917 114 A HA -0.190 4.131 4.320 0.001 0.000 0.219 114 A C 2.381 179.918 177.584 -0.080 0.000 1.182 114 A CA 2.472 54.440 52.037 -0.113 0.000 0.633 114 A CB -0.858 18.085 19.000 -0.095 0.000 0.819 114 A HN 0.638 nan 8.150 nan 0.000 0.448 115 A N -0.627 122.147 122.820 -0.076 0.000 1.968 115 A HA 0.270 4.590 4.320 0.001 0.000 0.217 115 A C 2.432 179.992 177.584 -0.040 0.000 1.169 115 A CA 1.818 53.822 52.037 -0.054 0.000 0.638 115 A CB -0.774 18.189 19.000 -0.063 0.000 0.812 115 A HN 0.985 nan 8.150 nan 0.000 0.446 116 A N -0.511 122.260 122.820 -0.081 0.000 1.897 116 A HA 0.094 4.415 4.320 0.001 0.000 0.215 116 A C 2.183 179.829 177.584 0.103 0.000 1.181 116 A CA 1.485 53.478 52.037 -0.074 0.000 0.620 116 A CB -0.867 18.004 19.000 -0.215 0.000 0.821 116 A HN 0.330 nan 8.150 nan 0.000 0.443 117 V N 0.250 120.162 119.914 -0.003 0.000 2.287 117 V HA -0.300 3.821 4.120 0.001 0.000 0.248 117 V C 3.071 179.172 176.094 0.011 0.000 1.053 117 V CA 2.043 64.332 62.300 -0.019 0.000 1.027 117 V CB -1.373 30.390 31.823 -0.100 0.000 0.646 117 V HN 0.602 nan 8.190 nan 0.000 0.447 118 A N -0.457 122.366 122.820 0.006 0.000 1.948 118 A HA -0.235 4.086 4.320 0.001 0.000 0.220 118 A C 2.346 179.957 177.584 0.044 0.000 1.177 118 A CA 2.345 54.389 52.037 0.012 0.000 0.636 118 A CB -0.640 18.362 19.000 0.004 0.000 0.815 118 A HN 0.526 nan 8.150 nan 0.000 0.449 119 S N -1.794 113.979 115.700 0.120 0.000 2.603 119 S HA 0.341 4.812 4.470 0.001 0.000 0.220 119 S C 1.290 175.916 174.600 0.044 0.000 0.967 119 S CA 0.882 59.186 58.200 0.172 0.000 0.920 119 S CB -0.024 63.426 63.200 0.416 0.000 0.773 119 S HN 1.695 nan 8.310 nan 0.000 0.529 120 G N 0.812 109.613 108.800 0.002 0.000 2.130 120 G HA2 -0.216 3.744 3.960 0.001 0.000 0.216 120 G HA3 -0.216 3.744 3.960 0.001 0.000 0.216 120 G C -0.144 174.588 174.900 -0.281 0.000 0.999 120 G CA -0.579 44.431 45.100 -0.151 0.000 0.686 120 G HN 0.391 nan 8.290 nan 0.000 0.515 121 F N 0.395 120.272 119.950 -0.121 0.000 2.399 121 F HA 0.754 5.281 4.527 0.001 0.000 0.328 121 F C 1.014 176.622 175.800 -0.319 0.000 1.084 121 F CA -0.939 56.951 58.000 -0.183 0.000 1.053 121 F CB 1.100 40.021 39.000 -0.132 0.000 1.209 121 F HN -0.091 nan 8.300 nan 0.000 0.502 122 M N 2.895 122.264 119.600 -0.384 0.000 2.188 122 M HA 0.378 4.859 4.480 0.001 0.000 0.357 122 M C -0.892 175.070 176.300 -0.564 0.000 1.204 122 M CA -0.466 54.371 55.300 -0.772 0.000 1.095 122 M CB 1.213 32.691 32.600 -1.869 0.000 1.604 122 M HN 0.189 nan 8.290 nan 0.000 0.464 123 V N 5.235 124.922 119.914 -0.378 0.000 2.487 123 V HA 0.492 4.613 4.120 0.001 0.000 0.298 123 V C -0.065 175.961 176.094 -0.115 0.000 1.028 123 V CA -0.655 61.534 62.300 -0.185 0.000 0.860 123 V CB 2.239 33.968 31.823 -0.156 0.000 0.991 123 V HN 0.688 nan 8.190 nan 0.000 0.427 124 I N 4.313 124.887 120.570 0.006 0.000 2.306 124 I HA 0.536 4.707 4.170 0.001 0.000 0.288 124 I C 0.591 176.713 176.117 0.009 0.000 1.036 124 I CA -0.265 61.067 61.300 0.054 0.000 1.221 124 I CB 1.294 39.386 38.000 0.153 0.000 1.385 124 I HN 0.696 nan 8.210 nan 0.000 0.472 125 A N 6.435 129.245 122.820 -0.017 0.000 2.269 125 A HA 0.458 4.778 4.320 0.001 0.000 0.302 125 A C -0.289 177.296 177.584 0.002 0.000 1.266 125 A CA -0.360 51.660 52.037 -0.028 0.000 0.894 125 A CB 0.136 19.092 19.000 -0.073 0.000 1.147 125 A HN 0.798 nan 8.150 nan 0.000 0.537 126 C N 4.507 123.815 119.300 0.012 0.000 2.265 126 C HA 0.587 5.048 4.460 0.001 0.000 0.332 126 C C 0.573 175.580 174.990 0.028 0.000 1.248 126 C CA -0.654 58.365 59.018 0.002 0.000 1.727 126 C CB -1.633 26.088 27.740 -0.031 0.000 2.348 126 C HN 0.729 nan 8.230 nan 0.000 0.519 127 I N 1.356 121.947 120.570 0.036 0.000 2.797 127 I HA 1.042 5.213 4.170 0.001 0.000 0.307 127 I C 0.070 176.217 176.117 0.050 0.000 1.033 127 I CA -0.339 61.003 61.300 0.070 0.000 1.071 127 I CB 2.220 40.274 38.000 0.091 0.000 1.255 127 I HN 0.717 nan 8.210 nan 0.000 0.445 128 G N 3.179 112.000 108.800 0.034 0.000 2.355 128 G HA2 0.354 4.314 3.960 0.001 0.000 0.296 128 G HA3 0.354 4.314 3.960 0.001 0.000 0.296 128 G C -1.828 173.081 174.900 0.015 0.000 1.507 128 G CA -0.616 44.501 45.100 0.029 0.000 0.823 128 G HN 0.950 nan 8.290 nan 0.000 0.569 129 E N -0.531 119.732 120.200 0.104 0.000 2.243 129 E HA 0.716 5.066 4.350 0.001 0.000 0.260 129 E C 0.238 176.912 176.600 0.122 0.000 0.985 129 E CA -0.325 56.144 56.400 0.114 0.000 0.858 129 E CB 1.269 31.087 29.700 0.196 0.000 1.210 129 E HN 0.810 nan 8.360 nan 0.000 0.411 130 T N -1.159 113.471 114.554 0.126 0.000 2.902 130 T HA 0.159 4.510 4.350 0.001 0.000 0.280 130 T C 1.362 176.236 174.700 0.291 0.000 0.992 130 T CA -0.911 61.286 62.100 0.162 0.000 1.015 130 T CB 0.744 69.658 68.868 0.076 0.000 1.044 130 T HN 0.457 nan 8.240 nan 0.000 0.520 131 L N 0.686 122.093 121.223 0.308 0.000 2.021 131 L HA -0.169 4.171 4.340 0.001 0.000 0.215 131 L C 2.446 179.346 176.870 0.050 0.000 1.074 131 L CA 2.053 56.999 54.840 0.177 0.000 0.760 131 L CB -1.286 40.868 42.059 0.160 0.000 0.889 131 L HN 0.734 nan 8.230 nan 0.000 0.433 132 Q N 0.055 119.893 119.800 0.064 0.000 2.084 132 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 132 Q C 2.024 178.041 176.000 0.028 0.000 0.978 132 Q CA 1.793 57.615 55.803 0.032 0.000 0.844 132 Q CB -0.266 28.493 28.738 0.035 0.000 0.898 132 Q HN 0.671 nan 8.270 nan 0.000 0.426 133 E N 0.362 120.595 120.200 0.055 0.000 2.106 133 E HA -0.184 4.166 4.350 0.001 0.000 0.192 133 E C 2.073 178.706 176.600 0.055 0.000 0.984 133 E CA 0.869 57.302 56.400 0.056 0.000 0.806 133 E CB -0.069 29.675 29.700 0.073 0.000 0.750 133 E HN 0.052 nan 8.360 nan 0.000 0.458 134 R N 1.803 122.344 120.500 0.067 0.000 2.081 134 R HA -0.136 4.204 4.340 0.001 0.000 0.235 134 R C 1.549 177.812 176.300 -0.062 0.000 1.131 134 R CA 1.682 57.790 56.100 0.013 0.000 0.960 134 R CB -0.172 30.077 30.300 -0.085 0.000 0.856 134 R HN 0.140 nan 8.270 nan 0.000 0.436 135 E N -0.658 119.497 120.200 -0.075 0.000 2.427 135 E HA -0.040 4.310 4.350 0.001 0.000 0.196 135 E C 1.091 177.671 176.600 -0.033 0.000 1.028 135 E CA 0.900 57.258 56.400 -0.071 0.000 0.864 135 E CB 0.146 29.805 29.700 -0.069 0.000 0.813 135 E HN 0.282 nan 8.360 nan 0.000 0.514 136 S N -0.535 115.157 115.700 -0.013 0.000 2.575 136 S HA 0.113 4.583 4.470 0.001 0.000 0.215 136 S C 1.359 175.961 174.600 0.002 0.000 0.966 136 S CA 0.634 58.833 58.200 -0.002 0.000 0.911 136 S CB 0.044 63.249 63.200 0.009 0.000 0.780 136 S HN 0.390 nan 8.310 nan 0.000 0.514 137 G N 2.640 111.441 108.800 0.001 0.000 2.198 137 G HA2 -0.284 3.677 3.960 0.001 0.000 0.260 137 G HA3 -0.284 3.677 3.960 0.001 0.000 0.260 137 G C 0.375 175.287 174.900 0.020 0.000 1.025 137 G CA 0.476 45.581 45.100 0.008 0.000 0.769 137 G HN 0.703 nan 8.290 nan 0.000 0.507 138 R N -1.008 119.510 120.500 0.030 0.000 2.652 138 R HA 0.334 4.675 4.340 0.001 0.000 0.372 138 R C 1.330 177.659 176.300 0.048 0.000 1.104 138 R CA 0.389 56.509 56.100 0.033 0.000 1.072 138 R CB -0.286 30.031 30.300 0.028 0.000 1.367 138 R HN 0.126 nan 8.270 nan 0.000 0.577 139 T N 1.794 116.388 114.554 0.067 0.000 2.622 139 T HA -0.226 4.125 4.350 0.001 0.000 0.266 139 T C 2.152 176.887 174.700 0.058 0.000 1.047 139 T CA 2.260 64.421 62.100 0.102 0.000 1.159 139 T CB -0.178 68.772 68.868 0.136 0.000 0.863 139 T HN 0.493 nan 8.240 nan 0.000 0.422 140 A N 0.885 123.722 122.820 0.029 0.000 1.892 140 A HA -0.115 4.206 4.320 0.001 0.000 0.218 140 A C 2.624 180.203 177.584 -0.008 0.000 1.188 140 A CA 1.876 53.912 52.037 -0.001 0.000 0.631 140 A CB -1.161 17.842 19.000 0.005 0.000 0.822 140 A HN 0.368 nan 8.150 nan 0.000 0.447 141 V N -0.623 119.295 119.914 0.007 0.000 2.358 141 V HA -0.209 3.912 4.120 0.001 0.000 0.246 141 V C 2.562 178.651 176.094 -0.007 0.000 1.047 141 V CA 1.848 64.149 62.300 0.003 0.000 1.035 141 V CB -0.753 31.079 31.823 0.015 0.000 0.658 141 V HN 0.374 nan 8.190 nan 0.000 0.452 142 V N -0.288 119.632 119.914 0.010 0.000 2.261 142 V HA -0.230 3.891 4.120 0.001 0.000 0.246 142 V C 2.444 178.536 176.094 -0.005 0.000 1.047 142 V CA 2.025 64.333 62.300 0.013 0.000 1.015 142 V CB -0.439 31.407 31.823 0.038 0.000 0.642 142 V HN 0.384 nan 8.190 nan 0.000 0.446 143 V N -0.187 119.727 119.914 0.001 0.000 2.255 143 V HA -0.297 3.824 4.120 0.001 0.000 0.247 143 V C 2.326 178.342 176.094 -0.129 0.000 1.051 143 V CA 2.235 64.520 62.300 -0.025 0.000 1.018 143 V CB -0.568 31.240 31.823 -0.025 0.000 0.641 143 V HN 0.444 nan 8.190 nan 0.000 0.445 144 L N -0.465 120.651 121.223 -0.177 0.000 2.083 144 L HA -0.168 4.172 4.340 0.001 0.000 0.209 144 L C 2.604 179.263 176.870 -0.352 0.000 1.083 144 L CA 1.855 56.480 54.840 -0.359 0.000 0.752 144 L CB -0.969 40.928 42.059 -0.270 0.000 0.899 144 L HN 0.396 nan 8.230 nan 0.000 0.433 145 T N -0.905 113.552 114.554 -0.162 0.000 2.746 145 T HA -0.241 4.110 4.350 0.001 0.000 0.267 145 T C 1.890 176.528 174.700 -0.104 0.000 1.039 145 T CA 1.313 63.353 62.100 -0.100 0.000 1.142 145 T CB -0.139 68.710 68.868 -0.031 0.000 0.866 145 T HN 0.391 nan 8.240 nan 0.000 0.444 146 Q N 0.091 119.840 119.800 -0.086 0.000 2.046 146 Q HA 0.057 4.397 4.340 0.001 0.000 0.200 146 Q C 2.357 178.286 176.000 -0.118 0.000 0.975 146 Q CA 1.107 56.886 55.803 -0.040 0.000 0.836 146 Q CB -0.278 28.490 28.738 0.050 0.000 0.896 146 Q HN 0.467 nan 8.270 nan 0.000 0.428 147 I N 0.314 120.745 120.570 -0.231 0.000 2.286 147 I HA -0.275 3.896 4.170 0.001 0.000 0.248 147 I C 2.073 177.977 176.117 -0.354 0.000 1.115 147 I CA 0.861 61.978 61.300 -0.306 0.000 1.392 147 I CB -0.074 37.659 38.000 -0.444 0.000 1.065 147 I HN 0.180 nan 8.210 nan 0.000 0.418 148 A N 0.474 123.019 122.820 -0.459 0.000 1.902 148 A HA -0.154 4.167 4.320 0.001 0.000 0.217 148 A C 2.458 180.087 177.584 0.075 0.000 1.181 148 A CA 1.663 53.643 52.037 -0.096 0.000 0.623 148 A CB -0.897 18.116 19.000 0.021 0.000 0.818 148 A HN 0.516 nan 8.150 nan 0.000 0.443 149 A N 0.101 122.917 122.820 -0.007 0.000 1.877 149 A HA -0.079 4.241 4.320 0.001 0.000 0.216 149 A C 2.112 179.694 177.584 -0.004 0.000 1.186 149 A CA 1.484 53.524 52.037 0.005 0.000 0.620 149 A CB -0.670 18.314 19.000 -0.026 0.000 0.822 149 A HN 0.485 nan 8.150 nan 0.000 0.443 150 I N -0.021 120.523 120.570 -0.042 0.000 2.151 150 I HA -0.363 3.807 4.170 0.001 0.000 0.243 150 I C 2.998 179.106 176.117 -0.016 0.000 1.080 150 I CA 1.298 62.552 61.300 -0.076 0.000 1.339 150 I CB -0.439 37.484 38.000 -0.129 0.000 1.039 150 I HN 0.375 nan 8.210 nan 0.000 0.409 151 A N 0.601 123.523 122.820 0.171 0.000 1.917 151 A HA -0.274 4.047 4.320 0.001 0.000 0.219 151 A C 2.270 180.008 177.584 0.258 0.000 1.182 151 A CA 1.914 54.203 52.037 0.420 0.000 0.633 151 A CB -0.586 18.894 19.000 0.801 0.000 0.819 151 A HN 0.356 nan 8.150 nan 0.000 0.448 152 K N -0.757 119.749 120.400 0.178 0.000 2.360 152 K HA -0.106 4.214 4.320 0.001 0.000 0.201 152 K C 1.127 177.765 176.600 0.063 0.000 1.046 152 K CA 1.456 57.812 56.287 0.115 0.000 0.940 152 K CB -0.067 32.483 32.500 0.085 0.000 0.748 152 K HN 0.414 nan 8.250 nan 0.000 0.465 153 K N 0.035 120.451 120.400 0.027 0.000 2.414 153 K HA 0.232 4.553 4.320 0.001 0.000 0.204 153 K C -0.610 175.963 176.600 -0.045 0.000 1.026 153 K CA -0.107 56.171 56.287 -0.016 0.000 1.108 153 K CB 0.667 33.140 32.500 -0.046 0.000 0.855 153 K HN -0.038 nan 8.250 nan 0.000 0.517 154 L N 1.442 122.651 121.223 -0.023 0.000 2.365 154 L HA 0.408 4.749 4.340 0.001 0.000 0.273 154 L C -0.190 176.721 176.870 0.068 0.000 1.000 154 L CA -1.201 53.596 54.840 -0.073 0.000 0.819 154 L CB 1.459 43.319 42.059 -0.331 0.000 1.284 154 L HN -0.124 nan 8.230 nan 0.000 0.418 155 K N 1.828 122.257 120.400 0.048 0.000 2.126 155 K HA 0.129 4.450 4.320 0.001 0.000 0.257 155 K C 0.716 177.453 176.600 0.228 0.000 1.007 155 K CA -0.346 56.008 56.287 0.111 0.000 0.928 155 K CB 1.353 33.889 32.500 0.060 0.000 1.013 155 K HN 0.477 nan 8.250 nan 0.000 0.473 156 K N 1.534 122.074 120.400 0.233 0.000 2.089 156 K HA -0.229 4.092 4.320 0.001 0.000 0.210 156 K C 1.585 178.355 176.600 0.284 0.000 1.048 156 K CA 1.902 58.359 56.287 0.282 0.000 0.926 156 K CB -0.095 32.465 32.500 0.099 0.000 0.714 156 K HN 0.592 nan 8.250 nan 0.000 0.448 157 A N 1.441 124.354 122.820 0.155 0.000 2.019 157 A HA -0.174 4.147 4.320 0.001 0.000 0.219 157 A C 1.530 179.173 177.584 0.098 0.000 1.164 157 A CA 1.887 53.987 52.037 0.106 0.000 0.644 157 A CB -0.387 18.646 19.000 0.056 0.000 0.805 157 A HN 0.453 nan 8.150 nan 0.000 0.449 158 D N -1.293 119.151 120.400 0.074 0.000 2.269 158 D HA -0.135 4.505 4.640 0.001 0.000 0.208 158 D C 1.362 177.616 176.300 -0.076 0.000 0.963 158 D CA 0.668 54.643 54.000 -0.042 0.000 0.864 158 D CB -0.357 40.362 40.800 -0.135 0.000 0.936 158 D HN 0.742 nan 8.370 nan 0.000 0.505 159 W N 1.933 123.227 121.300 -0.010 0.000 2.387 159 W HA -0.086 4.574 4.660 0.001 0.000 0.272 159 W C 2.445 178.953 176.519 -0.019 0.000 1.224 159 W CA 0.948 58.289 57.345 -0.007 0.000 1.210 159 W CB -0.384 29.081 29.460 0.010 0.000 1.125 159 W HN -0.049 nan 8.180 nan 0.000 0.572 160 A N -0.078 122.830 122.820 0.147 0.000 2.125 160 A HA -0.120 4.201 4.320 0.001 0.000 0.219 160 A C 1.799 179.379 177.584 -0.007 0.000 1.156 160 A CA 1.189 53.268 52.037 0.071 0.000 0.671 160 A CB -0.258 18.772 19.000 0.049 0.000 0.794 160 A HN 0.061 nan 8.150 nan 0.000 0.459 161 K N -0.571 119.792 120.400 -0.062 0.000 2.387 161 K HA 0.324 4.644 4.320 0.001 0.000 0.203 161 K C -0.464 176.012 176.600 -0.206 0.000 1.030 161 K CA 0.127 56.320 56.287 -0.157 0.000 1.099 161 K CB 0.653 33.060 32.500 -0.155 0.000 0.863 161 K HN 0.253 nan 8.250 nan 0.000 0.529 162 V N 1.374 121.205 119.914 -0.138 0.000 2.581 162 V HA 0.429 4.549 4.120 0.001 0.000 0.303 162 V C -0.268 175.804 176.094 -0.036 0.000 1.041 162 V CA -0.957 61.254 62.300 -0.148 0.000 0.907 162 V CB 2.407 34.075 31.823 -0.258 0.000 0.994 162 V HN -0.221 nan 8.190 nan 0.000 0.442 163 V N 5.067 124.963 119.914 -0.030 0.000 2.638 163 V HA 0.506 4.626 4.120 0.001 0.000 0.306 163 V C -0.627 175.497 176.094 0.050 0.000 1.052 163 V CA -0.542 61.790 62.300 0.053 0.000 0.885 163 V CB 2.009 33.897 31.823 0.109 0.000 0.999 163 V HN 0.583 nan 8.190 nan 0.000 0.424 164 I N 3.674 124.287 120.570 0.072 0.000 2.392 164 I HA 0.686 4.857 4.170 0.001 0.000 0.295 164 I C 0.439 176.577 176.117 0.036 0.000 0.985 164 I CA -0.340 60.991 61.300 0.051 0.000 1.221 164 I CB 1.633 39.673 38.000 0.066 0.000 1.366 164 I HN 0.728 nan 8.210 nan 0.000 0.467 165 A N 6.678 129.518 122.820 0.033 0.000 2.291 165 A HA 0.404 4.725 4.320 0.001 0.000 0.311 165 A C -1.086 176.527 177.584 0.049 0.000 1.224 165 A CA -0.525 51.532 52.037 0.033 0.000 0.821 165 A CB 0.514 19.522 19.000 0.015 0.000 1.172 165 A HN 0.554 nan 8.150 nan 0.000 0.494 166 Y N 2.062 122.333 120.300 -0.048 0.000 2.486 166 Y HA 0.412 4.963 4.550 0.001 0.000 0.348 166 Y C 0.299 176.191 175.900 -0.012 0.000 1.000 166 Y CA -0.049 58.054 58.100 0.005 0.000 1.253 166 Y CB 0.578 39.081 38.460 0.071 0.000 1.140 166 Y HN 0.693 nan 8.280 nan 0.000 0.526 167 E N 9.683 129.554 120.200 -0.548 0.000 3.132 167 E HA 0.294 4.644 4.350 0.001 0.000 0.241 167 E C -2.880 173.323 176.600 -0.662 0.000 1.196 167 E CA -2.477 53.558 56.400 -0.609 0.000 0.869 167 E CB 0.717 30.205 29.700 -0.353 0.000 1.387 167 E HN 0.401 nan 8.360 nan 0.000 0.393 168 P HA -0.067 nan 4.420 nan 0.000 0.264 168 P C 1.208 178.075 177.300 -0.721 0.000 1.193 168 P CA 0.033 62.656 63.100 -0.795 0.000 0.763 168 P CB 1.571 32.581 31.700 -1.150 0.000 0.810 169 V N 4.045 123.712 119.914 -0.412 0.000 2.380 169 V HA -0.217 3.904 4.120 0.001 0.000 0.251 169 V C 2.303 178.301 176.094 -0.161 0.000 1.063 169 V CA 2.023 64.172 62.300 -0.252 0.000 1.055 169 V CB -1.571 30.162 31.823 -0.150 0.000 0.657 169 V HN 0.714 nan 8.190 nan 0.000 0.455 170 W N 0.748 122.043 121.300 -0.008 0.000 2.538 170 W HA 0.132 4.792 4.660 0.001 0.000 0.254 170 W C 1.762 178.297 176.519 0.027 0.000 1.249 170 W CA 0.841 58.199 57.345 0.020 0.000 1.253 170 W CB -0.709 28.769 29.460 0.030 0.000 1.130 170 W HN 0.332 nan 8.180 nan 0.000 0.618 171 A N 0.650 123.216 122.820 -0.423 0.000 2.343 171 A HA 0.291 4.611 4.320 0.001 0.000 0.223 171 A C 0.695 178.165 177.584 -0.190 0.000 1.214 171 A CA -0.292 51.547 52.037 -0.330 0.000 0.900 171 A CB -0.387 18.164 19.000 -0.749 0.000 0.942 171 A HN 0.158 nan 8.150 nan 0.000 0.507 172 I N 0.714 121.180 120.570 -0.174 0.000 2.379 172 I HA 0.348 4.518 4.170 0.001 0.000 0.290 172 I C 1.476 177.584 176.117 -0.016 0.000 1.063 172 I CA 0.554 61.789 61.300 -0.107 0.000 1.351 172 I CB 0.721 38.659 38.000 -0.104 0.000 1.410 172 I HN 0.374 nan 8.210 nan 0.000 0.505 173 G N 4.130 112.927 108.800 -0.005 0.000 2.269 173 G HA2 -0.344 3.617 3.960 0.001 0.000 0.277 173 G HA3 -0.344 3.617 3.960 0.001 0.000 0.277 173 G C 0.764 175.686 174.900 0.037 0.000 1.008 173 G CA 0.934 46.047 45.100 0.023 0.000 0.774 173 G HN 0.776 nan 8.290 nan 0.000 0.511 174 T N -3.775 110.807 114.554 0.047 0.000 3.023 174 T HA 0.448 4.798 4.350 0.001 0.000 0.253 174 T C 2.253 177.000 174.700 0.079 0.000 1.038 174 T CA 1.294 63.438 62.100 0.073 0.000 0.962 174 T CB 0.562 69.497 68.868 0.112 0.000 1.018 174 T HN 2.012 nan 8.240 nan 0.000 0.521 175 G N 1.740 110.583 108.800 0.071 0.000 2.168 175 G HA2 -0.276 3.685 3.960 0.001 0.000 0.263 175 G HA3 -0.276 3.685 3.960 0.001 0.000 0.263 175 G C 0.129 175.090 174.900 0.101 0.000 0.977 175 G CA 0.351 45.495 45.100 0.073 0.000 0.659 175 G HN 0.663 nan 8.290 nan 0.000 0.533 176 K N 1.315 121.800 120.400 0.142 0.000 2.360 176 K HA 0.489 4.810 4.320 0.001 0.000 0.235 176 K C 0.791 177.559 176.600 0.281 0.000 1.077 176 K CA -0.326 56.090 56.287 0.214 0.000 1.035 176 K CB 0.582 33.244 32.500 0.269 0.000 1.623 176 K HN 0.182 nan 8.250 nan 0.000 0.462 177 V N 1.740 121.784 119.914 0.215 0.000 3.096 177 V HA 0.174 4.295 4.120 0.001 0.000 0.306 177 V C 0.881 177.155 176.094 0.298 0.000 1.088 177 V CA -0.827 61.611 62.300 0.231 0.000 1.129 177 V CB 0.820 32.743 31.823 0.167 0.000 1.014 177 V HN 0.677 nan 8.190 nan 0.000 0.486 178 A N 2.432 125.402 122.820 0.249 0.000 2.388 178 A HA 0.550 4.870 4.320 0.001 0.000 0.257 178 A C 0.778 178.373 177.584 0.018 0.000 1.095 178 A CA 0.180 52.358 52.037 0.235 0.000 0.791 178 A CB 0.031 19.093 19.000 0.103 0.000 1.029 178 A HN 1.201 nan 8.150 nan 0.000 0.489 179 T N 0.475 115.074 114.554 0.075 0.000 2.802 179 T HA 0.279 4.630 4.350 0.001 0.000 0.305 179 T C -1.808 172.863 174.700 -0.048 0.000 1.053 179 T CA -0.818 61.291 62.100 0.015 0.000 1.058 179 T CB 0.271 69.159 68.868 0.034 0.000 0.988 179 T HN 0.354 nan 8.240 nan 0.000 0.539 180 P HA -0.116 nan 4.420 nan 0.000 0.218 180 P C 1.747 179.010 177.300 -0.062 0.000 1.148 180 P CA 0.987 64.048 63.100 -0.065 0.000 0.822 180 P CB 0.052 31.732 31.700 -0.033 0.000 0.784 181 Q N -0.540 119.243 119.800 -0.028 0.000 2.137 181 Q HA -0.100 4.241 4.340 0.001 0.000 0.198 181 Q C 2.207 178.208 176.000 0.003 0.000 0.960 181 Q CA 1.337 57.131 55.803 -0.015 0.000 0.847 181 Q CB -0.884 27.852 28.738 -0.003 0.000 0.915 181 Q HN 0.462 nan 8.270 nan 0.000 0.448 182 Q N 0.377 120.196 119.800 0.033 0.000 2.084 182 Q HA -0.074 4.267 4.340 0.001 0.000 0.202 182 Q C 2.050 178.112 176.000 0.103 0.000 0.978 182 Q CA 1.450 57.315 55.803 0.103 0.000 0.844 182 Q CB -0.129 28.731 28.738 0.204 0.000 0.898 182 Q HN 0.396 nan 8.270 nan 0.000 0.426 183 A N 0.651 123.474 122.820 0.005 0.000 1.855 183 A HA -0.258 4.062 4.320 0.001 0.000 0.215 183 A C 2.028 179.540 177.584 -0.120 0.000 1.191 183 A CA 1.661 53.659 52.037 -0.065 0.000 0.613 183 A CB -0.667 18.099 19.000 -0.389 0.000 0.829 183 A HN 0.273 nan 8.150 nan 0.000 0.442 184 Q N 0.179 119.893 119.800 -0.143 0.000 2.096 184 Q HA -0.223 4.118 4.340 0.001 0.000 0.204 184 Q C 1.912 177.904 176.000 -0.014 0.000 0.982 184 Q CA 2.447 58.194 55.803 -0.093 0.000 0.850 184 Q CB -0.449 28.242 28.738 -0.079 0.000 0.901 184 Q HN 0.755 nan 8.270 nan 0.000 0.422 185 E N -1.358 118.838 120.200 -0.008 0.000 2.038 185 E HA -0.188 4.162 4.350 0.001 0.000 0.195 185 E C 1.580 178.171 176.600 -0.014 0.000 1.000 185 E CA 1.865 58.265 56.400 -0.001 0.000 0.803 185 E CB -0.066 29.639 29.700 0.007 0.000 0.750 185 E HN 0.493 nan 8.360 nan 0.000 0.448 186 T N -0.192 114.332 114.554 -0.051 0.000 2.857 186 T HA -0.104 4.247 4.350 0.001 0.000 0.266 186 T C 1.568 176.209 174.700 -0.097 0.000 1.048 186 T CA 1.038 63.025 62.100 -0.189 0.000 1.139 186 T CB -0.380 68.111 68.868 -0.629 0.000 0.874 186 T HN 0.345 nan 8.240 nan 0.000 0.455 187 H N 0.691 119.679 119.070 -0.137 0.000 2.387 187 H HA 0.024 4.581 4.556 0.001 0.000 0.299 187 H C 2.625 177.934 175.328 -0.031 0.000 1.090 187 H CA 1.103 57.122 56.048 -0.048 0.000 1.332 187 H CB -0.030 29.738 29.762 0.010 0.000 1.386 187 H HN 0.380 nan 8.280 nan 0.000 0.516 188 A N 1.121 123.997 122.820 0.094 0.000 1.898 188 A HA -0.131 4.190 4.320 0.001 0.000 0.216 188 A C 2.407 180.011 177.584 0.034 0.000 1.181 188 A CA 1.015 53.080 52.037 0.047 0.000 0.620 188 A CB -0.663 18.352 19.000 0.025 0.000 0.819 188 A HN 0.304 nan 8.150 nan 0.000 0.442 189 L N -0.028 121.204 121.223 0.015 0.000 2.042 189 L HA -0.148 4.193 4.340 0.001 0.000 0.210 189 L C 2.224 179.122 176.870 0.047 0.000 1.076 189 L CA 1.784 56.635 54.840 0.019 0.000 0.749 189 L CB -0.330 41.715 42.059 -0.023 0.000 0.893 189 L HN 0.449 nan 8.230 nan 0.000 0.432 190 I N -0.801 119.771 120.570 0.004 0.000 2.113 190 I HA -0.310 3.861 4.170 0.001 0.000 0.238 190 I C 2.734 178.916 176.117 0.109 0.000 1.070 190 I CA 1.596 62.911 61.300 0.026 0.000 1.332 190 I CB -0.414 37.555 38.000 -0.050 0.000 1.044 190 I HN 0.230 nan 8.210 nan 0.000 0.402 191 R N 0.441 120.978 120.500 0.063 0.000 2.105 191 R HA -0.211 4.130 4.340 0.001 0.000 0.239 191 R C 2.526 178.855 176.300 0.048 0.000 1.135 191 R CA 1.856 57.986 56.100 0.050 0.000 0.967 191 R CB -0.210 30.108 30.300 0.031 0.000 0.861 191 R HN 0.331 nan 8.270 nan 0.000 0.442 192 S N -0.480 115.258 115.700 0.065 0.000 2.355 192 S HA -0.197 4.274 4.470 0.001 0.000 0.222 192 S C 1.655 176.290 174.600 0.058 0.000 1.031 192 S CA 1.204 59.430 58.200 0.043 0.000 0.993 192 S CB -0.467 62.761 63.200 0.047 0.000 0.859 192 S HN 0.619 nan 8.310 nan 0.000 0.453 193 W N 1.899 123.164 121.300 -0.058 0.000 2.318 193 W HA -0.186 4.475 4.660 0.001 0.000 0.313 193 W C 2.005 178.463 176.519 -0.102 0.000 1.221 193 W CA 2.058 59.367 57.345 -0.060 0.000 1.266 193 W CB -0.664 28.774 29.460 -0.036 0.000 1.150 193 W HN 0.145 nan 8.180 nan 0.000 0.496 194 V N 1.206 121.248 119.914 0.213 0.000 2.255 194 V HA -0.396 3.724 4.120 0.001 0.000 0.247 194 V C 2.580 178.488 176.094 -0.311 0.000 1.051 194 V CA 2.626 64.865 62.300 -0.103 0.000 1.018 194 V CB -1.612 30.153 31.823 -0.096 0.000 0.641 194 V HN 0.423 nan 8.190 nan 0.000 0.445 195 S N -0.189 115.392 115.700 -0.197 0.000 2.382 195 S HA -0.205 4.265 4.470 0.001 0.000 0.228 195 S C 2.032 176.493 174.600 -0.232 0.000 1.027 195 S CA 1.751 59.835 58.200 -0.193 0.000 0.991 195 S CB -0.591 62.538 63.200 -0.119 0.000 0.823 195 S HN 0.521 nan 8.310 nan 0.000 0.469 196 S N 1.586 117.129 115.700 -0.262 0.000 2.357 196 S HA 0.093 4.564 4.470 0.001 0.000 0.221 196 S C 1.971 176.340 174.600 -0.386 0.000 1.031 196 S CA 0.844 58.874 58.200 -0.284 0.000 0.982 196 S CB -0.211 62.825 63.200 -0.273 0.000 0.853 196 S HN 0.337 nan 8.310 nan 0.000 0.458 197 K N 0.631 120.650 120.400 -0.635 0.000 2.186 197 K HA 0.191 4.512 4.320 0.001 0.000 0.202 197 K C 1.660 177.971 176.600 -0.482 0.000 1.052 197 K CA 0.718 56.592 56.287 -0.688 0.000 0.965 197 K CB -0.132 31.594 32.500 -1.290 0.000 0.746 197 K HN 0.332 nan 8.250 nan 0.000 0.457 198 I N -1.716 118.562 120.570 -0.488 0.000 3.136 198 I HA 0.217 4.387 4.170 0.001 0.000 0.262 198 I C 1.004 176.936 176.117 -0.308 0.000 1.132 198 I CA 0.508 61.559 61.300 -0.415 0.000 1.450 198 I CB -0.500 37.082 38.000 -0.698 0.000 1.315 198 I HN 0.042 nan 8.210 nan 0.000 0.460 199 G N -0.137 108.486 108.800 -0.296 0.000 2.368 199 G HA2 0.384 4.344 3.960 0.001 0.000 0.303 199 G HA3 0.384 4.344 3.960 0.001 0.000 0.303 199 G C 0.171 174.963 174.900 -0.180 0.000 1.590 199 G CA -0.109 44.870 45.100 -0.201 0.000 0.938 199 G HN 0.196 nan 8.290 nan 0.000 0.675 200 A N 0.259 123.003 122.820 -0.127 0.000 1.897 200 A HA 0.121 4.441 4.320 0.001 0.000 0.215 200 A C 1.839 179.375 177.584 -0.080 0.000 1.181 200 A CA 2.519 54.498 52.037 -0.098 0.000 0.620 200 A CB -0.528 18.428 19.000 -0.074 0.000 0.821 200 A HN 0.726 nan 8.150 nan 0.000 0.443 201 D N -0.217 120.140 120.400 -0.071 0.000 2.097 201 D HA -0.094 4.546 4.640 0.001 0.000 0.195 201 D C 1.787 178.055 176.300 -0.054 0.000 0.989 201 D CA 1.344 55.315 54.000 -0.049 0.000 0.827 201 D CB -0.313 40.465 40.800 -0.037 0.000 0.966 201 D HN 0.193 nan 8.370 nan 0.000 0.456 202 V N 1.180 121.038 119.914 -0.094 0.000 2.287 202 V HA -0.273 3.847 4.120 0.001 0.000 0.248 202 V C 2.476 178.501 176.094 -0.116 0.000 1.053 202 V CA 1.923 64.153 62.300 -0.117 0.000 1.027 202 V CB -0.893 30.770 31.823 -0.266 0.000 0.646 202 V HN 0.293 nan 8.190 nan 0.000 0.447 203 A N 0.388 123.122 122.820 -0.144 0.000 1.940 203 A HA -0.115 4.206 4.320 0.001 0.000 0.219 203 A C 2.333 179.894 177.584 -0.038 0.000 1.176 203 A CA 1.969 53.947 52.037 -0.098 0.000 0.631 203 A CB -1.065 17.876 19.000 -0.099 0.000 0.814 203 A HN 0.567 nan 8.150 nan 0.000 0.446 204 G N -1.438 107.342 108.800 -0.033 0.000 2.572 204 G HA2 0.006 3.967 3.960 0.001 0.000 0.216 204 G HA3 0.006 3.967 3.960 0.001 0.000 0.216 204 G C 1.327 176.232 174.900 0.008 0.000 1.133 204 G CA 0.935 46.028 45.100 -0.011 0.000 0.791 204 G HN 0.573 nan 8.290 nan 0.000 0.538 205 E N -1.013 119.196 120.200 0.014 0.000 2.415 205 E HA 0.189 4.539 4.350 0.001 0.000 0.197 205 E C 0.613 177.251 176.600 0.063 0.000 1.007 205 E CA -0.547 55.876 56.400 0.038 0.000 0.890 205 E CB 0.101 29.825 29.700 0.041 0.000 0.891 205 E HN 0.251 nan 8.360 nan 0.000 0.496 206 L N 1.888 123.152 121.223 0.067 0.000 2.462 206 L HA 0.165 4.505 4.340 0.001 0.000 0.272 206 L C -0.607 176.318 176.870 0.091 0.000 1.166 206 L CA 0.202 55.108 54.840 0.109 0.000 0.880 206 L CB 0.527 42.662 42.059 0.126 0.000 1.142 206 L HN -0.163 nan 8.230 nan 0.000 0.473 207 R N 5.811 126.373 120.500 0.103 0.000 2.248 207 R HA 0.451 4.792 4.340 0.001 0.000 0.328 207 R C -0.759 175.592 176.300 0.085 0.000 1.067 207 R CA 0.203 56.360 56.100 0.095 0.000 0.924 207 R CB 0.210 30.576 30.300 0.110 0.000 1.013 207 R HN 0.609 nan 8.270 nan 0.000 0.454 208 I N 5.535 126.145 120.570 0.067 0.000 2.359 208 I HA 0.246 4.417 4.170 0.001 0.000 0.284 208 I C -0.290 175.880 176.117 0.087 0.000 1.018 208 I CA -0.465 60.834 61.300 -0.001 0.000 1.173 208 I CB 0.722 38.643 38.000 -0.131 0.000 1.326 208 I HN 0.297 nan 8.210 nan 0.000 0.462 209 L N 5.642 126.924 121.223 0.098 0.000 2.360 209 L HA 0.418 4.759 4.340 0.001 0.000 0.271 209 L C -0.661 176.427 176.870 0.364 0.000 1.057 209 L CA -0.906 54.049 54.840 0.192 0.000 0.803 209 L CB 0.976 43.101 42.059 0.110 0.000 1.207 209 L HN 0.433 nan 8.230 nan 0.000 0.445 210 Y N 0.528 121.041 120.300 0.356 0.000 2.341 210 Y HA 0.680 5.230 4.550 0.001 0.000 0.337 210 Y C 0.015 176.086 175.900 0.285 0.000 1.014 210 Y CA -0.817 57.533 58.100 0.416 0.000 1.111 210 Y CB 1.770 40.483 38.460 0.420 0.000 1.194 210 Y HN 0.509 nan 8.280 nan 0.000 0.462 211 G N 2.037 110.250 108.800 -0.978 0.000 2.617 211 G HA2 0.561 4.522 3.960 0.001 0.000 0.306 211 G HA3 0.561 4.522 3.960 0.001 0.000 0.306 211 G C -0.736 173.500 174.900 -1.106 0.000 1.360 211 G CA -0.653 43.954 45.100 -0.821 0.000 0.983 211 G HN 1.410 nan 8.290 nan 0.000 0.496 212 G N 0.016 108.417 108.800 -0.666 0.000 2.648 212 G HA2 0.410 4.371 3.960 0.001 0.000 0.317 212 G HA3 0.410 4.371 3.960 0.001 0.000 0.317 212 G C 0.268 175.089 174.900 -0.132 0.000 1.216 212 G CA 0.169 45.028 45.100 -0.402 0.000 1.210 212 G HN 1.794 nan 8.290 nan 0.000 0.583 213 S N -1.741 113.925 115.700 -0.056 0.000 3.748 213 S HA -0.204 4.267 4.470 0.001 0.000 0.329 213 S C 0.801 175.435 174.600 0.057 0.000 1.104 213 S CA 0.733 58.948 58.200 0.024 0.000 0.954 213 S CB -1.319 61.916 63.200 0.059 0.000 0.910 213 S HN 1.724 nan 8.310 nan 0.000 0.494 214 V N 2.565 122.496 119.914 0.029 0.000 2.583 214 V HA 0.562 4.683 4.120 0.001 0.000 0.287 214 V C 0.462 176.543 176.094 -0.022 0.000 1.051 214 V CA -0.007 62.290 62.300 -0.005 0.000 1.010 214 V CB 1.412 33.186 31.823 -0.081 0.000 0.988 214 V HN 0.779 nan 8.190 nan 0.000 0.478 215 N N 2.770 121.438 118.700 -0.053 0.000 2.902 215 N HA 0.458 5.199 4.740 0.001 0.000 0.268 215 N C 0.949 176.427 175.510 -0.053 0.000 1.450 215 N CA -0.163 52.878 53.050 -0.016 0.000 0.819 215 N CB 0.963 39.460 38.487 0.017 0.000 1.540 215 N HN 0.416 nan 8.380 nan 0.000 0.545 216 G N -0.122 108.671 108.800 -0.012 0.000 2.505 216 G HA2 -0.319 3.642 3.960 0.001 0.000 0.220 216 G HA3 -0.319 3.642 3.960 0.001 0.000 0.220 216 G C 0.970 175.852 174.900 -0.029 0.000 1.145 216 G CA 1.157 46.245 45.100 -0.019 0.000 0.761 216 G HN 0.613 nan 8.290 nan 0.000 0.571 217 K N 0.784 121.173 120.400 -0.017 0.000 2.021 217 K HA -0.050 4.271 4.320 0.001 0.000 0.205 217 K C 2.387 178.975 176.600 -0.021 0.000 1.047 217 K CA 1.280 57.560 56.287 -0.012 0.000 0.943 217 K CB -0.220 32.281 32.500 0.002 0.000 0.725 217 K HN 0.455 nan 8.250 nan 0.000 0.439 218 N N 1.222 119.904 118.700 -0.030 0.000 2.396 218 N HA -0.079 4.661 4.740 0.001 0.000 0.180 218 N C 1.535 177.003 175.510 -0.069 0.000 1.028 218 N CA 1.109 54.141 53.050 -0.031 0.000 0.893 218 N CB -0.264 38.216 38.487 -0.011 0.000 0.967 218 N HN 0.108 nan 8.380 nan 0.000 0.440 219 A N 1.619 124.347 122.820 -0.153 0.000 1.859 219 A HA -0.244 4.077 4.320 0.001 0.000 0.217 219 A C 2.296 179.885 177.584 0.009 0.000 1.198 219 A CA 1.995 53.856 52.037 -0.294 0.000 0.629 219 A CB -1.015 17.764 19.000 -0.368 0.000 0.830 219 A HN 0.402 nan 8.150 nan 0.000 0.446 220 R N -0.993 119.526 120.500 0.032 0.000 2.136 220 R HA -0.192 4.148 4.340 0.001 0.000 0.242 220 R C 2.123 178.505 176.300 0.136 0.000 1.131 220 R CA 2.709 58.865 56.100 0.093 0.000 0.937 220 R CB -1.124 29.201 30.300 0.043 0.000 0.863 220 R HN 0.454 nan 8.270 nan 0.000 0.435 221 T N 0.912 115.516 114.554 0.084 0.000 2.915 221 T HA -0.028 4.323 4.350 0.001 0.000 0.269 221 T C 1.668 176.422 174.700 0.090 0.000 1.071 221 T CA 1.262 63.404 62.100 0.070 0.000 1.132 221 T CB -0.064 68.823 68.868 0.032 0.000 0.878 221 T HN 0.167 nan 8.240 nan 0.000 0.479 222 L N -0.594 120.718 121.223 0.150 0.000 2.027 222 L HA -0.045 4.296 4.340 0.001 0.000 0.206 222 L C 2.298 179.307 176.870 0.232 0.000 1.074 222 L CA 1.429 56.381 54.840 0.187 0.000 0.745 222 L CB -0.546 41.703 42.059 0.318 0.000 0.898 222 L HN 0.220 nan 8.230 nan 0.000 0.433 223 Y N 0.984 121.451 120.300 0.279 0.000 2.274 223 Y HA -0.265 4.286 4.550 0.001 0.000 0.290 223 Y C 2.617 178.538 175.900 0.035 0.000 1.145 223 Y CA 1.466 59.644 58.100 0.130 0.000 1.203 223 Y CB -0.187 38.379 38.460 0.176 0.000 0.984 223 Y HN 0.228 nan 8.280 nan 0.000 0.533 224 Q N -0.150 119.684 119.800 0.056 0.000 2.364 224 Q HA -0.140 4.201 4.340 0.001 0.000 0.207 224 Q C 0.406 176.349 176.000 -0.095 0.000 0.970 224 Q CA 0.355 56.147 55.803 -0.019 0.000 0.888 224 Q CB -0.061 28.698 28.738 0.034 0.000 0.951 224 Q HN 0.404 nan 8.270 nan 0.000 0.469 225 Q N 0.510 120.241 119.800 -0.114 0.000 2.395 225 Q HA -0.027 4.313 4.340 0.001 0.000 0.271 225 Q C 0.827 176.724 176.000 -0.172 0.000 1.026 225 Q CA 0.444 56.171 55.803 -0.126 0.000 0.900 225 Q CB 0.562 29.219 28.738 -0.136 0.000 1.266 225 Q HN 0.234 nan 8.270 nan 0.000 0.430 226 R N 1.818 122.248 120.500 -0.116 0.000 2.105 226 R HA -0.137 4.203 4.340 0.001 0.000 0.239 226 R C -0.079 176.162 176.300 -0.099 0.000 1.135 226 R CA 1.557 57.597 56.100 -0.101 0.000 0.967 226 R CB 0.395 30.661 30.300 -0.058 0.000 0.861 226 R HN 0.565 nan 8.270 nan 0.000 0.442 227 D N 0.269 120.629 120.400 -0.068 0.000 2.463 227 D HA 0.102 4.743 4.640 0.001 0.000 0.224 227 D C -0.776 175.578 176.300 0.090 0.000 1.174 227 D CA 0.048 54.055 54.000 0.012 0.000 0.829 227 D CB 1.082 41.926 40.800 0.073 0.000 0.993 227 D HN -0.023 nan 8.370 nan 0.000 0.497 228 V N 1.365 121.224 119.914 -0.092 0.000 2.370 228 V HA 0.213 4.333 4.120 0.001 0.000 0.283 228 V C 0.381 176.352 176.094 -0.205 0.000 1.023 228 V CA -0.565 61.678 62.300 -0.095 0.000 0.857 228 V CB 1.465 33.134 31.823 -0.256 0.000 0.985 228 V HN 0.023 nan 8.190 nan 0.000 0.443 229 N N 3.478 122.174 118.700 -0.007 0.000 2.282 229 N HA 0.553 5.294 4.740 0.001 0.000 0.240 229 N C 0.419 175.992 175.510 0.107 0.000 1.182 229 N CA 0.289 53.375 53.050 0.060 0.000 0.874 229 N CB 1.261 39.795 38.487 0.077 0.000 1.126 229 N HN 0.952 nan 8.380 nan 0.000 0.516 230 G N 0.215 108.951 108.800 -0.106 0.000 2.280 230 G HA2 0.050 4.011 3.960 0.001 0.000 0.277 230 G HA3 0.050 4.011 3.960 0.001 0.000 0.277 230 G C -1.813 172.663 174.900 -0.707 0.000 1.288 230 G CA -1.025 43.792 45.100 -0.471 0.000 1.075 230 G HN 0.053 nan 8.290 nan 0.000 0.480 231 F N -1.035 119.000 119.950 0.142 0.000 2.645 231 F HA 0.768 5.296 4.527 0.001 0.000 0.310 231 F C -0.389 175.446 175.800 0.058 0.000 1.102 231 F CA -0.878 57.194 58.000 0.119 0.000 0.952 231 F CB 2.087 41.157 39.000 0.117 0.000 1.326 231 F HN 0.559 nan 8.300 nan 0.000 0.456 232 L N 2.456 123.803 121.223 0.206 0.000 2.313 232 L HA 0.866 5.207 4.340 0.001 0.000 0.283 232 L C -1.470 175.448 176.870 0.080 0.000 1.013 232 L CA -0.695 54.198 54.840 0.089 0.000 0.816 232 L CB 1.470 43.527 42.059 -0.004 0.000 1.236 232 L HN 0.526 nan 8.230 nan 0.000 0.419 233 V N 5.636 125.618 119.914 0.113 0.000 2.588 233 V HA 0.822 4.942 4.120 0.001 0.000 0.304 233 V C 0.338 176.484 176.094 0.087 0.000 1.042 233 V CA 0.304 62.676 62.300 0.119 0.000 0.877 233 V CB 1.686 33.664 31.823 0.259 0.000 0.996 233 V HN 0.883 nan 8.190 nan 0.000 0.425 234 G N 3.903 112.746 108.800 0.071 0.000 2.543 234 G HA2 0.281 4.241 3.960 0.001 0.000 0.221 234 G HA3 0.281 4.241 3.960 0.001 0.000 0.221 234 G C 1.268 176.240 174.900 0.121 0.000 1.902 234 G CA 0.680 45.836 45.100 0.093 0.000 0.838 234 G HN 1.148 nan 8.290 nan 0.000 0.650 235 G N 1.238 110.090 108.800 0.086 0.000 2.553 235 G HA2 -0.049 3.911 3.960 0.001 0.000 0.218 235 G HA3 -0.049 3.911 3.960 0.001 0.000 0.218 235 G C 2.058 177.015 174.900 0.094 0.000 1.195 235 G CA 2.182 47.328 45.100 0.077 0.000 0.779 235 G HN 0.891 nan 8.290 nan 0.000 0.577 236 A N 0.277 123.162 122.820 0.109 0.000 2.139 236 A HA -0.018 4.302 4.320 0.001 0.000 0.221 236 A C 2.570 180.292 177.584 0.230 0.000 1.159 236 A CA 2.307 54.431 52.037 0.146 0.000 0.662 236 A CB -0.587 18.493 19.000 0.133 0.000 0.796 236 A HN 0.572 nan 8.150 nan 0.000 0.463 237 S N -1.042 114.791 115.700 0.222 0.000 2.453 237 S HA 0.021 4.492 4.470 0.001 0.000 0.231 237 S C 1.370 176.120 174.600 0.249 0.000 1.005 237 S CA 0.796 59.111 58.200 0.191 0.000 0.949 237 S CB -0.218 63.076 63.200 0.156 0.000 0.774 237 S HN 0.354 nan 8.310 nan 0.000 0.510 238 L N 0.818 122.115 121.223 0.123 0.000 2.607 238 L HA 0.428 4.769 4.340 0.001 0.000 0.228 238 L C 0.254 177.088 176.870 -0.061 0.000 1.123 238 L CA 0.613 55.391 54.840 -0.103 0.000 0.890 238 L CB -0.583 41.373 42.059 -0.171 0.000 1.103 238 L HN 0.256 nan 8.230 nan 0.000 0.468 239 K N 0.503 120.948 120.400 0.076 0.000 2.281 239 K HA 0.359 4.680 4.320 0.001 0.000 0.242 239 K C -1.630 175.078 176.600 0.180 0.000 0.971 239 K CA -1.677 54.655 56.287 0.075 0.000 0.834 239 K CB 1.687 34.234 32.500 0.078 0.000 1.181 239 K HN -0.334 nan 8.250 nan 0.000 0.435 240 P HA -0.171 nan 4.420 nan 0.000 0.237 240 P C 0.484 177.927 177.300 0.238 0.000 1.178 240 P CA 0.985 64.205 63.100 0.201 0.000 0.766 240 P CB 0.082 31.839 31.700 0.094 0.000 0.876 241 E N -1.001 119.312 120.200 0.190 0.000 2.463 241 E HA -0.198 4.152 4.350 0.001 0.000 0.201 241 E C 1.545 178.269 176.600 0.207 0.000 1.045 241 E CA 0.227 56.722 56.400 0.158 0.000 0.872 241 E CB -0.984 28.780 29.700 0.107 0.000 0.797 241 E HN 0.109 nan 8.360 nan 0.000 0.538 242 F N 1.832 121.885 119.950 0.172 0.000 2.134 242 F HA -0.171 4.357 4.527 0.001 0.000 0.299 242 F C 1.949 177.820 175.800 0.117 0.000 1.097 242 F CA 1.222 59.321 58.000 0.166 0.000 1.264 242 F CB -0.257 38.921 39.000 0.297 0.000 1.001 242 F HN -0.092 nan 8.300 nan 0.000 0.479 243 V N 0.518 120.534 119.914 0.171 0.000 2.332 243 V HA -0.331 3.790 4.120 0.001 0.000 0.248 243 V C 2.160 178.226 176.094 -0.046 0.000 1.055 243 V CA 2.150 64.479 62.300 0.049 0.000 1.038 243 V CB -0.882 31.046 31.823 0.175 0.000 0.651 243 V HN 0.254 nan 8.190 nan 0.000 0.450 244 D N 0.311 120.708 120.400 -0.005 0.000 2.133 244 D HA -0.169 4.471 4.640 0.001 0.000 0.195 244 D C 2.077 178.322 176.300 -0.092 0.000 0.997 244 D CA 1.531 55.514 54.000 -0.028 0.000 0.840 244 D CB -0.296 40.504 40.800 0.000 0.000 0.947 244 D HN 0.422 nan 8.370 nan 0.000 0.452 245 I N 0.651 121.127 120.570 -0.156 0.000 2.226 245 I HA -0.226 3.944 4.170 0.001 0.000 0.245 245 I C 2.450 178.440 176.117 -0.212 0.000 1.100 245 I CA 0.775 61.949 61.300 -0.210 0.000 1.374 245 I CB -0.192 37.653 38.000 -0.260 0.000 1.057 245 I HN -0.027 nan 8.210 nan 0.000 0.413 246 I N 0.581 120.938 120.570 -0.355 0.000 2.252 246 I HA -0.253 3.918 4.170 0.001 0.000 0.245 246 I C 2.286 178.354 176.117 -0.081 0.000 1.102 246 I CA 1.294 62.423 61.300 -0.285 0.000 1.385 246 I CB -0.237 37.541 38.000 -0.370 0.000 1.064 246 I HN 0.105 nan 8.210 nan 0.000 0.414 247 K N 1.053 121.411 120.400 -0.070 0.000 2.288 247 K HA 0.035 4.355 4.320 0.001 0.000 0.201 247 K C 1.910 178.419 176.600 -0.151 0.000 1.048 247 K CA 0.929 57.184 56.287 -0.054 0.000 0.956 247 K CB -0.433 32.049 32.500 -0.030 0.000 0.746 247 K HN 0.253 nan 8.250 nan 0.000 0.461 248 A N 0.669 123.419 122.820 -0.118 0.000 2.172 248 A HA -0.079 4.241 4.320 0.001 0.000 0.216 248 A C 1.252 178.684 177.584 -0.253 0.000 1.154 248 A CA 1.476 53.457 52.037 -0.093 0.000 0.701 248 A CB -0.815 18.187 19.000 0.003 0.000 0.789 248 A HN 0.347 nan 8.150 nan 0.000 0.465 249 T N -0.733 113.552 114.554 -0.448 0.000 3.419 249 T HA 0.459 4.809 4.350 0.001 0.000 0.228 249 T C -0.084 174.076 174.700 -0.900 0.000 0.939 249 T CA -0.184 61.239 62.100 -1.129 0.000 0.992 249 T CB -0.898 67.579 68.868 -0.652 0.000 1.186 249 T HN 0.730 nan 8.240 nan 0.000 0.612 250 Q N 0.000 119.434 119.800 -0.610 0.000 2.315 250 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 250 Q CA 0.000 55.624 55.803 -0.298 0.000 1.022 250 Q CB 0.000 28.356 28.738 -0.636 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481