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 3k4h_1_A DATA FIRST_RESID 7 DATA SEQUENCE TTKTLGLVXP SSASKAFQNP FFPEVIRGIS SFAHVEGYAL YXSTGETEEE DATA SEQUENCE IFNGVVKXVQ GRQIGGIILL YSRENDRIIQ YLHEQNFPFV LIGKPYDRKD DATA SEQUENCE EITYVDNDNY TAAREVAEYL ISLGHKQIAF IGGGSDLLVT RDRLAGXSDA DATA SEQUENCE LKLADIVLPK EYILHFDFSR ESGQQAVEEL XGLQQPPTAI XATDDLIGLG DATA SEQUENCE VLSALSKKGF VVPKDVSIVS FNNALLSEIA SPPLSTVDVN IYQLGYEAAK DATA SEQUENCE ALVDKVENAE STAKCIIIPH KLLKRQTCEG HH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.680 174.700 -0.033 0.000 1.109 7 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 7 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 8 T N 2.717 117.255 114.554 -0.026 0.000 2.824 8 T HA 0.664 5.014 4.350 -0.000 0.000 0.282 8 T C -0.851 173.812 174.700 -0.061 0.000 0.993 8 T CA -1.211 60.861 62.100 -0.046 0.000 0.967 8 T CB 1.474 70.331 68.868 -0.019 0.000 0.960 8 T HN 0.817 nan 8.240 nan 0.000 0.441 9 K N 2.634 122.928 120.400 -0.176 0.000 2.316 9 K HA 0.638 4.958 4.320 -0.000 0.000 0.267 9 K C -0.828 175.747 176.600 -0.042 0.000 1.025 9 K CA -0.690 55.428 56.287 -0.282 0.000 0.896 9 K CB 1.034 32.832 32.500 -1.170 0.000 1.124 9 K HN 0.569 nan 8.250 nan 0.000 0.451 10 T N 2.813 117.487 114.554 0.201 0.000 2.894 10 T HA 0.448 4.798 4.350 -0.000 0.000 0.309 10 T C -0.577 174.304 174.700 0.302 0.000 1.208 10 T CA -0.794 61.448 62.100 0.236 0.000 1.016 10 T CB 1.464 70.413 68.868 0.135 0.000 1.192 10 T HN 0.361 nan 8.240 nan 0.000 0.491 11 L N 1.332 122.724 121.223 0.281 0.000 2.346 11 L HA 0.777 5.117 4.340 -0.000 0.000 0.274 11 L C 0.665 177.679 176.870 0.240 0.000 1.007 11 L CA -1.050 53.929 54.840 0.231 0.000 0.818 11 L CB 1.883 44.041 42.059 0.165 0.000 1.284 11 L HN 0.831 nan 8.230 nan 0.000 0.424 12 G N 2.674 111.618 108.800 0.240 0.000 2.367 12 G HA2 0.683 4.643 3.960 -0.000 0.000 0.314 12 G HA3 0.683 4.643 3.960 -0.000 0.000 0.314 12 G C -0.854 174.188 174.900 0.236 0.000 1.130 12 G CA -0.498 44.765 45.100 0.270 0.000 0.864 12 G HN 0.381 nan 8.290 nan 0.000 0.486 13 L N 1.778 123.139 121.223 0.230 0.000 2.346 13 L HA 0.623 4.963 4.340 -0.000 0.000 0.276 13 L C -0.242 176.736 176.870 0.181 0.000 1.006 13 L CA -0.948 54.013 54.840 0.202 0.000 0.817 13 L CB 1.950 44.124 42.059 0.193 0.000 1.272 13 L HN 0.206 nan 8.230 nan 0.000 0.421 17 S N -0.666 114.854 115.700 -0.299 0.000 2.669 17 S HA 0.522 4.992 4.470 -0.000 0.000 0.266 17 S C -1.398 173.096 174.600 -0.177 0.000 1.149 17 S CA 0.166 58.253 58.200 -0.189 0.000 0.842 17 S CB 0.552 63.674 63.200 -0.130 0.000 1.160 17 S HN 0.410 nan 8.310 nan 0.000 0.487 18 S N 1.601 117.222 115.700 -0.133 0.000 2.642 18 S HA 0.276 4.746 4.470 -0.000 0.000 0.308 18 S C 1.509 175.999 174.600 -0.184 0.000 1.255 18 S CA 0.224 58.343 58.200 -0.136 0.000 1.057 18 S CB 0.442 63.582 63.200 -0.101 0.000 0.785 18 S HN 1.578 nan 8.310 nan 0.000 0.500 19 A N 3.898 126.576 122.820 -0.237 0.000 1.986 19 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 19 A C 2.409 179.773 177.584 -0.367 0.000 1.171 19 A CA 2.046 53.856 52.037 -0.378 0.000 0.640 19 A CB -1.367 17.338 19.000 -0.493 0.000 0.811 19 A HN 0.924 nan 8.150 nan 0.000 0.451 20 S N -0.327 115.238 115.700 -0.224 0.000 2.356 20 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 20 S C 2.081 176.672 174.600 -0.015 0.000 1.032 20 S CA 1.371 59.506 58.200 -0.109 0.000 1.005 20 S CB -0.248 62.905 63.200 -0.079 0.000 0.867 20 S HN 0.575 nan 8.310 nan 0.000 0.449 21 K N 2.081 122.463 120.400 -0.031 0.000 2.057 21 K HA 0.045 4.365 4.320 -0.000 0.000 0.207 21 K C 2.199 178.834 176.600 0.059 0.000 1.049 21 K CA 1.493 57.791 56.287 0.018 0.000 0.931 21 K CB -0.759 31.740 32.500 -0.002 0.000 0.714 21 K HN 0.290 nan 8.250 nan 0.000 0.440 22 A N 0.125 122.928 122.820 -0.028 0.000 1.908 22 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 22 A C 2.138 179.942 177.584 0.368 0.000 1.181 22 A CA 1.289 53.284 52.037 -0.071 0.000 0.627 22 A CB -0.822 17.919 19.000 -0.431 0.000 0.818 22 A HN 0.388 nan 8.150 nan 0.000 0.445 23 F N -0.746 119.228 119.950 0.039 0.000 2.811 23 F HA -0.021 4.506 4.527 -0.000 0.000 0.301 23 F C 2.418 178.282 175.800 0.108 0.000 1.151 23 F CA 0.351 58.411 58.000 0.100 0.000 1.412 23 F CB 0.139 39.168 39.000 0.049 0.000 1.113 23 F HN 0.320 nan 8.300 nan 0.000 0.579 24 Q N -0.388 119.572 119.800 0.267 0.000 2.398 24 Q HA -0.036 4.304 4.340 -0.000 0.000 0.204 24 Q C 0.450 176.556 176.000 0.177 0.000 0.932 24 Q CA 0.102 56.012 55.803 0.178 0.000 0.916 24 Q CB 0.207 29.030 28.738 0.141 0.000 1.024 24 Q HN 0.061 nan 8.270 nan 0.000 0.504 25 N N 0.840 119.692 118.700 0.254 0.000 2.422 25 N HA 0.094 4.834 4.740 -0.000 0.000 0.266 25 N C -2.162 173.469 175.510 0.200 0.000 1.007 25 N CA -2.014 51.184 53.050 0.246 0.000 0.941 25 N CB 1.440 40.138 38.487 0.351 0.000 1.115 25 N HN -0.113 nan 8.380 nan 0.000 0.492 26 P HA -0.056 nan 4.420 nan 0.000 0.234 26 P C 1.321 178.604 177.300 -0.028 0.000 1.167 26 P CA 0.316 63.431 63.100 0.025 0.000 0.763 26 P CB -0.056 31.648 31.700 0.008 0.000 0.835 27 F N 0.592 120.426 119.950 -0.193 0.000 2.120 27 F HA -0.234 4.293 4.527 -0.000 0.000 0.300 27 F C 1.837 177.387 175.800 -0.416 0.000 1.095 27 F CA 1.779 59.544 58.000 -0.391 0.000 1.249 27 F CB -0.771 37.814 39.000 -0.692 0.000 0.995 27 F HN -0.240 nan 8.300 nan 0.000 0.480 28 F N 0.168 120.140 119.950 0.037 0.000 2.128 28 F HA -0.010 4.517 4.527 -0.000 0.000 0.295 28 F C -0.425 175.227 175.800 -0.246 0.000 1.100 28 F CA 0.878 58.861 58.000 -0.029 0.000 1.260 28 F CB -2.253 36.852 39.000 0.175 0.000 1.009 28 F HN -0.034 nan 8.300 nan 0.000 0.476 29 P HA -0.166 nan 4.420 nan 0.000 0.220 29 P C 1.221 178.411 177.300 -0.184 0.000 1.148 29 P CA 1.389 64.291 63.100 -0.329 0.000 0.803 29 P CB 0.055 31.544 31.700 -0.350 0.000 0.782 30 E N -0.542 119.532 120.200 -0.210 0.000 2.107 30 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 30 E C 1.890 178.363 176.600 -0.210 0.000 0.982 30 E CA 0.671 56.968 56.400 -0.173 0.000 0.809 30 E CB -1.110 28.468 29.700 -0.204 0.000 0.756 30 E HN -0.114 nan 8.360 nan 0.000 0.459 31 V N 0.297 119.981 119.914 -0.383 0.000 2.358 31 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 31 V C 2.143 178.168 176.094 -0.114 0.000 1.047 31 V CA 1.507 63.616 62.300 -0.318 0.000 1.035 31 V CB -0.256 31.313 31.823 -0.424 0.000 0.658 31 V HN 0.336 nan 8.190 nan 0.000 0.452 32 I N -0.478 120.068 120.570 -0.040 0.000 2.315 32 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 32 I C 2.648 178.770 176.117 0.009 0.000 1.117 32 I CA 1.485 62.805 61.300 0.033 0.000 1.404 32 I CB -0.440 37.612 38.000 0.087 0.000 1.071 32 I HN 0.213 nan 8.210 nan 0.000 0.419 33 R N 1.064 121.557 120.500 -0.011 0.000 2.120 33 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 33 R C 2.217 178.517 176.300 -0.000 0.000 1.123 33 R CA 1.531 57.659 56.100 0.047 0.000 0.975 33 R CB -0.325 30.033 30.300 0.096 0.000 0.866 33 R HN 0.423 nan 8.270 nan 0.000 0.446 34 G N 0.588 109.260 108.800 -0.215 0.000 2.408 34 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.215 34 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.215 34 G C 1.440 176.215 174.900 -0.207 0.000 1.156 34 G CA 0.260 44.986 45.100 -0.624 0.000 0.793 34 G HN 0.209 nan 8.290 nan 0.000 0.535 35 I N 0.865 121.377 120.570 -0.097 0.000 2.142 35 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 35 I C 3.045 179.182 176.117 0.034 0.000 1.078 35 I CA 1.489 62.774 61.300 -0.024 0.000 1.343 35 I CB -0.145 37.872 38.000 0.029 0.000 1.046 35 I HN 0.273 nan 8.210 nan 0.000 0.405 36 S N -0.369 115.366 115.700 0.059 0.000 2.368 36 S HA -0.234 4.235 4.470 -0.000 0.000 0.225 36 S C 2.283 176.962 174.600 0.132 0.000 1.030 36 S CA 1.958 60.218 58.200 0.099 0.000 0.999 36 S CB -0.377 62.878 63.200 0.092 0.000 0.844 36 S HN 0.474 nan 8.310 nan 0.000 0.459 37 S N -0.399 115.392 115.700 0.151 0.000 2.383 37 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 37 S C 1.574 176.319 174.600 0.242 0.000 1.030 37 S CA 1.563 59.924 58.200 0.269 0.000 1.002 37 S CB -0.670 62.781 63.200 0.418 0.000 0.829 37 S HN 0.664 nan 8.310 nan 0.000 0.467 38 F N 1.872 121.735 119.950 -0.145 0.000 2.149 38 F HA 0.225 4.752 4.527 -0.000 0.000 0.294 38 F C 2.381 178.093 175.800 -0.146 0.000 1.095 38 F CA 0.964 58.732 58.000 -0.387 0.000 1.276 38 F CB -0.877 37.586 39.000 -0.894 0.000 1.023 38 F HN 0.254 nan 8.300 nan 0.000 0.480 39 A N 0.005 122.857 122.820 0.054 0.000 1.958 39 A HA -0.338 3.982 4.320 -0.000 0.000 0.221 39 A C 2.356 179.963 177.584 0.039 0.000 1.178 39 A CA 2.129 54.212 52.037 0.077 0.000 0.642 39 A CB -1.714 17.383 19.000 0.162 0.000 0.816 39 A HN 0.731 nan 8.150 nan 0.000 0.453 40 H N -0.180 118.866 119.070 -0.041 0.000 2.289 40 H HA -0.157 4.399 4.556 -0.000 0.000 0.294 40 H C 1.938 177.200 175.328 -0.109 0.000 1.095 40 H CA 2.219 58.243 56.048 -0.040 0.000 1.256 40 H CB -0.198 29.561 29.762 -0.004 0.000 1.359 40 H HN 0.236 nan 8.280 nan 0.000 0.487 41 V N 1.322 120.881 119.914 -0.593 0.000 2.380 41 V HA -0.210 3.910 4.120 -0.000 0.000 0.251 41 V C 1.644 177.471 176.094 -0.445 0.000 1.063 41 V CA 2.200 64.110 62.300 -0.649 0.000 1.055 41 V CB -0.297 31.110 31.823 -0.693 0.000 0.657 41 V HN 0.497 nan 8.190 nan 0.000 0.455 42 E N -0.465 119.524 120.200 -0.352 0.000 2.499 42 E HA 0.260 4.610 4.350 -0.000 0.000 0.199 42 E C 1.403 178.028 176.600 0.042 0.000 1.016 42 E CA 0.587 56.933 56.400 -0.089 0.000 0.933 42 E CB 0.250 29.973 29.700 0.038 0.000 1.050 42 E HN 0.588 nan 8.360 nan 0.000 0.462 43 G N 1.706 110.487 108.800 -0.031 0.000 2.323 43 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.292 43 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.292 43 G C -0.406 174.455 174.900 -0.065 0.000 1.040 43 G CA 0.385 45.465 45.100 -0.034 0.000 0.942 43 G HN 0.226 nan 8.290 nan 0.000 0.506 44 Y N -0.255 120.038 120.300 -0.012 0.000 2.361 44 Y HA 0.650 5.200 4.550 -0.000 0.000 0.332 44 Y C 0.707 176.639 175.900 0.053 0.000 1.101 44 Y CA 0.115 58.230 58.100 0.026 0.000 1.137 44 Y CB 1.816 40.299 38.460 0.038 0.000 1.207 44 Y HN 0.477 nan 8.280 nan 0.000 0.463 45 A N 3.263 126.200 122.820 0.195 0.000 2.284 45 A HA 0.902 5.222 4.320 -0.000 0.000 0.317 45 A C -1.227 176.478 177.584 0.202 0.000 1.120 45 A CA -0.725 51.409 52.037 0.162 0.000 0.900 45 A CB 0.893 19.962 19.000 0.115 0.000 1.319 45 A HN 0.743 nan 8.150 nan 0.000 0.494 46 L N -0.802 120.532 121.223 0.184 0.000 2.301 46 L HA 0.714 5.054 4.340 -0.000 0.000 0.264 46 L C -0.630 176.390 176.870 0.250 0.000 1.016 46 L CA -0.597 54.367 54.840 0.206 0.000 0.821 46 L CB 1.860 44.020 42.059 0.168 0.000 1.346 46 L HN 0.901 nan 8.230 nan 0.000 0.429 50 T N 0.351 114.818 114.554 -0.145 0.000 3.107 50 T HA 0.373 4.723 4.350 -0.000 0.000 0.249 50 T C 1.039 175.676 174.700 -0.105 0.000 1.096 50 T CA 0.318 62.337 62.100 -0.136 0.000 1.012 50 T CB -0.453 68.338 68.868 -0.128 0.000 0.977 50 T HN 1.152 nan 8.240 nan 0.000 0.527 51 G N 1.211 109.961 108.800 -0.083 0.000 2.361 51 G HA2 0.272 4.232 3.960 -0.000 0.000 0.260 51 G HA3 0.272 4.232 3.960 -0.000 0.000 0.260 51 G C 0.464 175.321 174.900 -0.072 0.000 1.261 51 G CA -0.517 44.544 45.100 -0.065 0.000 0.897 51 G HN 0.430 nan 8.290 nan 0.000 0.499 52 E N 0.934 121.093 120.200 -0.067 0.000 2.072 52 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 52 E C 1.908 178.473 176.600 -0.057 0.000 0.985 52 E CA 1.235 57.595 56.400 -0.066 0.000 0.801 52 E CB -0.003 29.662 29.700 -0.058 0.000 0.750 52 E HN 0.608 nan 8.360 nan 0.000 0.452 53 T N -0.910 113.618 114.554 -0.043 0.000 2.882 53 T HA 0.036 4.386 4.350 -0.000 0.000 0.287 53 T C 1.092 175.774 174.700 -0.029 0.000 1.014 53 T CA -0.710 61.368 62.100 -0.036 0.000 1.049 53 T CB 1.781 70.632 68.868 -0.029 0.000 1.001 53 T HN -0.092 nan 8.240 nan 0.000 0.525 54 E N 0.682 120.864 120.200 -0.030 0.000 2.077 54 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 54 E C 1.723 178.332 176.600 0.014 0.000 0.989 54 E CA 1.561 57.951 56.400 -0.017 0.000 0.800 54 E CB -0.182 29.499 29.700 -0.031 0.000 0.746 54 E HN 0.926 nan 8.360 nan 0.000 0.452 55 E N 0.251 120.450 120.200 -0.001 0.000 2.077 55 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 55 E C 1.873 178.508 176.600 0.059 0.000 0.989 55 E CA 1.059 57.471 56.400 0.021 0.000 0.800 55 E CB 0.056 29.751 29.700 -0.009 0.000 0.746 55 E HN 0.348 nan 8.360 nan 0.000 0.452 56 E N 0.274 120.486 120.200 0.020 0.000 2.110 56 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 56 E C 2.185 178.791 176.600 0.009 0.000 0.988 56 E CA 0.982 57.387 56.400 0.008 0.000 0.804 56 E CB -0.060 29.631 29.700 -0.017 0.000 0.745 56 E HN 0.384 nan 8.360 nan 0.000 0.458 57 I N 0.354 120.934 120.570 0.016 0.000 2.315 57 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 57 I C 2.183 178.318 176.117 0.030 0.000 1.117 57 I CA 0.622 61.928 61.300 0.010 0.000 1.404 57 I CB -0.156 37.846 38.000 0.002 0.000 1.071 57 I HN 0.060 nan 8.210 nan 0.000 0.419 58 F N 2.703 122.608 119.950 -0.075 0.000 2.051 58 F HA -0.278 4.249 4.527 -0.000 0.000 0.296 58 F C 2.322 178.028 175.800 -0.156 0.000 1.122 58 F CA 1.932 59.863 58.000 -0.116 0.000 1.201 58 F CB -0.535 38.399 39.000 -0.110 0.000 0.978 58 F HN 0.095 nan 8.300 nan 0.000 0.472 59 N N 0.706 119.404 118.700 -0.003 0.000 2.091 59 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 59 N C 2.108 177.514 175.510 -0.174 0.000 1.021 59 N CA 1.530 54.516 53.050 -0.107 0.000 0.862 59 N CB -1.501 36.980 38.487 -0.011 0.000 1.018 59 N HN 0.497 nan 8.380 nan 0.000 0.429 60 G N 0.807 109.540 108.800 -0.111 0.000 2.491 60 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 60 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 60 G C 1.679 176.507 174.900 -0.120 0.000 1.180 60 G CA 1.115 46.170 45.100 -0.074 0.000 0.774 60 G HN 0.265 nan 8.290 nan 0.000 0.562 61 V N 0.138 119.914 119.914 -0.229 0.000 2.427 61 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 61 V C 3.022 178.858 176.094 -0.430 0.000 1.051 61 V CA 1.285 63.413 62.300 -0.286 0.000 1.048 61 V CB -0.064 31.569 31.823 -0.317 0.000 0.666 61 V HN 0.244 nan 8.190 nan 0.000 0.456 62 V N -0.445 119.082 119.914 -0.645 0.000 2.343 62 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 62 V C 1.558 177.463 176.094 -0.315 0.000 1.051 62 V CA 1.466 63.362 62.300 -0.672 0.000 1.036 62 V CB -0.494 30.830 31.823 -0.831 0.000 0.654 62 V HN 0.529 nan 8.190 nan 0.000 0.451 66 Q N 1.158 120.907 119.800 -0.084 0.000 2.224 66 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 66 Q C 2.049 178.033 176.000 -0.027 0.000 0.970 66 Q CA 1.710 57.494 55.803 -0.031 0.000 0.865 66 Q CB -0.179 28.540 28.738 -0.032 0.000 0.922 66 Q HN 0.749 nan 8.270 nan 0.000 0.445 67 G N 0.149 108.917 108.800 -0.054 0.000 2.744 67 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.211 67 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.211 67 G C 0.266 175.154 174.900 -0.021 0.000 1.143 67 G CA -0.182 44.892 45.100 -0.044 0.000 0.788 67 G HN 0.184 nan 8.290 nan 0.000 0.534 68 R N -0.771 119.733 120.500 0.006 0.000 3.932 68 R HA -0.177 4.163 4.340 -0.000 0.000 0.318 68 R C 0.922 177.241 176.300 0.032 0.000 1.219 68 R CA 1.359 57.486 56.100 0.045 0.000 0.889 68 R CB -2.009 28.313 30.300 0.036 0.000 1.309 68 R HN 0.453 nan 8.270 nan 0.000 0.537 69 Q N -0.098 119.699 119.800 -0.005 0.000 2.392 69 Q HA 0.252 4.592 4.340 -0.000 0.000 0.219 69 Q C 0.700 176.696 176.000 -0.007 0.000 0.895 69 Q CA 0.361 56.151 55.803 -0.022 0.000 0.929 69 Q CB 0.586 29.285 28.738 -0.066 0.000 1.077 69 Q HN 0.210 nan 8.270 nan 0.000 0.532 70 I N 0.866 121.444 120.570 0.013 0.000 2.342 70 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 70 I C 1.479 177.778 176.117 0.303 0.000 1.010 70 I CA -0.359 61.004 61.300 0.105 0.000 1.308 70 I CB 0.846 38.858 38.000 0.020 0.000 1.400 70 I HN 0.026 nan 8.210 nan 0.000 0.488 71 G N 4.463 113.399 108.800 0.227 0.000 2.494 71 G HA2 0.352 4.312 3.960 -0.000 0.000 0.216 71 G HA3 0.352 4.312 3.960 -0.000 0.000 0.216 71 G C 0.600 175.500 174.900 -0.000 0.000 1.140 71 G CA 0.588 45.768 45.100 0.133 0.000 0.801 71 G HN 0.822 nan 8.290 nan 0.000 0.536 72 G N -1.081 107.827 108.800 0.180 0.000 2.623 72 G HA2 0.533 4.493 3.960 -0.000 0.000 0.290 72 G HA3 0.533 4.493 3.960 -0.000 0.000 0.290 72 G C -1.921 173.197 174.900 0.363 0.000 1.437 72 G CA -0.767 44.422 45.100 0.148 0.000 0.798 72 G HN 0.102 nan 8.290 nan 0.000 0.488 73 I N 0.484 121.290 120.570 0.394 0.000 2.569 73 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 73 I C -0.654 175.635 176.117 0.287 0.000 1.088 73 I CA -0.766 60.741 61.300 0.346 0.000 1.047 73 I CB 2.438 40.658 38.000 0.366 0.000 1.237 73 I HN 0.241 nan 8.210 nan 0.000 0.421 74 I N 6.458 127.163 120.570 0.224 0.000 2.336 74 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 74 I C -0.496 175.748 176.117 0.212 0.000 0.991 74 I CA -0.615 60.807 61.300 0.203 0.000 1.227 74 I CB 1.458 39.554 38.000 0.160 0.000 1.366 74 I HN 0.292 nan 8.210 nan 0.000 0.466 75 L N 6.581 127.922 121.223 0.196 0.000 2.265 75 L HA 0.198 4.538 4.340 -0.000 0.000 0.288 75 L C 0.612 177.589 176.870 0.179 0.000 1.058 75 L CA -0.575 54.338 54.840 0.121 0.000 0.809 75 L CB 1.089 43.097 42.059 -0.086 0.000 1.179 75 L HN 0.533 nan 8.230 nan 0.000 0.429 76 L N 5.232 126.670 121.223 0.357 0.000 2.645 76 L HA 0.102 4.442 4.340 -0.000 0.000 0.235 76 L C -0.166 177.034 176.870 0.549 0.000 1.150 76 L CA 0.580 55.710 54.840 0.483 0.000 0.911 76 L CB -1.943 40.494 42.059 0.631 0.000 1.077 76 L HN 0.557 nan 8.230 nan 0.000 0.438 77 Y N -3.878 116.559 120.300 0.227 0.000 2.689 77 Y HA 0.638 5.188 4.550 -0.000 0.000 0.333 77 Y C -0.593 175.379 175.900 0.120 0.000 1.208 77 Y CA -1.765 56.435 58.100 0.166 0.000 1.055 77 Y CB 1.166 39.729 38.460 0.172 0.000 1.304 77 Y HN -0.246 nan 8.280 nan 0.000 0.455 78 S N 2.047 117.785 115.700 0.063 0.000 2.721 78 S HA 0.527 4.997 4.470 -0.000 0.000 0.264 78 S C -1.491 173.175 174.600 0.109 0.000 1.161 78 S CA -0.661 57.514 58.200 -0.042 0.000 1.113 78 S CB 0.483 63.662 63.200 -0.036 0.000 1.079 78 S HN 0.911 nan 8.310 nan 0.000 0.479 79 R N 2.681 123.261 120.500 0.133 0.000 2.664 79 R HA 0.392 4.732 4.340 -0.000 0.000 0.286 79 R C -0.452 175.884 176.300 0.061 0.000 0.967 79 R CA -0.641 55.557 56.100 0.163 0.000 0.933 79 R CB 1.219 31.699 30.300 0.300 0.000 1.146 79 R HN 0.706 nan 8.270 nan 0.000 0.468 80 E N 2.413 122.606 120.200 -0.012 0.000 2.376 80 E HA -0.060 4.290 4.350 -0.000 0.000 0.266 80 E C -0.628 175.928 176.600 -0.074 0.000 1.009 80 E CA 0.121 56.451 56.400 -0.117 0.000 0.902 80 E CB 0.345 29.865 29.700 -0.300 0.000 0.972 80 E HN 0.573 nan 8.360 nan 0.000 0.439 81 N N 2.914 121.585 118.700 -0.049 0.000 2.740 81 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 81 N C -1.239 174.281 175.510 0.017 0.000 1.062 81 N CA 0.943 53.983 53.050 -0.017 0.000 0.704 81 N CB -1.060 37.399 38.487 -0.048 0.000 0.968 81 N HN 0.520 nan 8.380 nan 0.000 0.547 82 D N 0.248 120.675 120.400 0.046 0.000 2.358 82 D HA 0.130 4.770 4.640 -0.000 0.000 0.258 82 D C 1.385 177.736 176.300 0.085 0.000 1.223 82 D CA -0.086 53.965 54.000 0.085 0.000 0.886 82 D CB 0.591 41.442 40.800 0.084 0.000 1.120 82 D HN 0.212 nan 8.370 nan 0.000 0.482 83 R N 3.511 124.063 120.500 0.088 0.000 2.103 83 R HA -0.149 4.191 4.340 -0.000 0.000 0.242 83 R C 2.036 178.509 176.300 0.288 0.000 1.142 83 R CA 0.951 57.124 56.100 0.123 0.000 0.960 83 R CB -0.134 30.136 30.300 -0.050 0.000 0.858 83 R HN 0.567 nan 8.270 nan 0.000 0.439 84 I N 1.017 121.755 120.570 0.280 0.000 2.151 84 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 84 I C 2.383 178.541 176.117 0.069 0.000 1.080 84 I CA 1.765 63.191 61.300 0.211 0.000 1.339 84 I CB -0.933 37.145 38.000 0.131 0.000 1.039 84 I HN 0.194 nan 8.210 nan 0.000 0.409 85 I N 0.042 120.592 120.570 -0.034 0.000 2.226 85 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 85 I C 2.716 178.843 176.117 0.016 0.000 1.100 85 I CA 1.077 62.275 61.300 -0.170 0.000 1.374 85 I CB -0.492 37.444 38.000 -0.107 0.000 1.057 85 I HN 0.283 nan 8.210 nan 0.000 0.413 86 Q N 0.174 120.042 119.800 0.114 0.000 2.112 86 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 86 Q C 2.045 178.169 176.000 0.207 0.000 0.987 86 Q CA 1.992 57.897 55.803 0.169 0.000 0.858 86 Q CB -0.574 28.255 28.738 0.152 0.000 0.905 86 Q HN 0.612 nan 8.270 nan 0.000 0.420 87 Y N 0.454 120.827 120.300 0.122 0.000 2.133 87 Y HA -0.174 4.376 4.550 -0.000 0.000 0.287 87 Y C 2.112 178.037 175.900 0.043 0.000 1.134 87 Y CA 1.434 59.595 58.100 0.102 0.000 1.133 87 Y CB -0.247 38.265 38.460 0.087 0.000 0.987 87 Y HN 0.019 nan 8.280 nan 0.000 0.502 88 L N -0.581 120.636 121.223 -0.010 0.000 2.093 88 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 88 L C 2.472 179.401 176.870 0.098 0.000 1.085 88 L CA 1.729 56.544 54.840 -0.042 0.000 0.755 88 L CB -0.831 41.139 42.059 -0.148 0.000 0.904 88 L HN 0.358 nan 8.230 nan 0.000 0.435 89 H N 0.328 119.439 119.070 0.069 0.000 2.321 89 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 89 H C 2.183 177.548 175.328 0.061 0.000 1.087 89 H CA 1.616 57.765 56.048 0.167 0.000 1.319 89 H CB 0.201 30.067 29.762 0.174 0.000 1.379 89 H HN 0.136 nan 8.280 nan 0.000 0.501 90 E N 0.133 120.282 120.200 -0.085 0.000 2.153 90 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 90 E C 1.708 178.187 176.600 -0.202 0.000 0.988 90 E CA 0.787 57.091 56.400 -0.161 0.000 0.811 90 E CB 0.017 29.680 29.700 -0.062 0.000 0.746 90 E HN 0.616 nan 8.360 nan 0.000 0.466 91 Q N 0.199 119.838 119.800 -0.268 0.000 2.403 91 Q HA 0.037 4.377 4.340 -0.000 0.000 0.203 91 Q C 0.028 175.987 176.000 -0.068 0.000 0.932 91 Q CA -0.133 55.534 55.803 -0.227 0.000 0.945 91 Q CB -0.480 28.001 28.738 -0.429 0.000 1.045 91 Q HN 0.313 nan 8.270 nan 0.000 0.511 92 N N -0.135 118.524 118.700 -0.068 0.000 2.727 92 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 92 N C -1.112 174.445 175.510 0.079 0.000 1.048 92 N CA -0.023 53.017 53.050 -0.017 0.000 0.714 92 N CB -0.921 37.535 38.487 -0.052 0.000 0.959 92 N HN 0.193 nan 8.380 nan 0.000 0.544 93 F N 0.837 120.800 119.950 0.022 0.000 2.396 93 F HA 0.458 4.985 4.527 -0.000 0.000 0.343 93 F C -1.805 174.104 175.800 0.182 0.000 1.104 93 F CA -2.085 55.961 58.000 0.076 0.000 1.161 93 F CB 0.916 39.952 39.000 0.060 0.000 1.146 93 F HN -0.022 nan 8.300 nan 0.000 0.522 94 P HA 0.180 nan 4.420 nan 0.000 0.276 94 P C -1.309 176.061 177.300 0.116 0.000 1.253 94 P CA 0.272 63.261 63.100 -0.186 0.000 0.766 94 P CB 0.163 31.670 31.700 -0.322 0.000 0.845 95 F N 1.494 121.476 119.950 0.053 0.000 2.685 95 F HA 0.810 5.337 4.527 -0.000 0.000 0.315 95 F C -1.905 173.934 175.800 0.066 0.000 1.126 95 F CA -1.380 56.687 58.000 0.111 0.000 0.950 95 F CB 1.030 40.143 39.000 0.189 0.000 1.360 95 F HN 0.065 nan 8.300 nan 0.000 0.469 96 V N 2.670 122.707 119.914 0.205 0.000 2.841 96 V HA 0.436 4.556 4.120 -0.000 0.000 0.310 96 V C -0.718 175.522 176.094 0.244 0.000 1.090 96 V CA -0.833 61.510 62.300 0.071 0.000 0.930 96 V CB 2.204 34.036 31.823 0.016 0.000 1.014 96 V HN 0.843 nan 8.190 nan 0.000 0.425 97 L N 4.521 125.873 121.223 0.215 0.000 2.357 97 L HA 0.565 4.905 4.340 -0.000 0.000 0.273 97 L C -0.539 176.442 176.870 0.185 0.000 1.080 97 L CA -0.594 54.370 54.840 0.206 0.000 0.803 97 L CB 1.611 43.782 42.059 0.186 0.000 1.174 97 L HN 0.492 nan 8.230 nan 0.000 0.443 98 I N 2.838 123.504 120.570 0.160 0.000 2.347 98 I HA 0.495 4.665 4.170 -0.000 0.000 0.283 98 I C 0.364 176.564 176.117 0.139 0.000 1.058 98 I CA -0.206 61.203 61.300 0.181 0.000 1.202 98 I CB 0.778 38.916 38.000 0.230 0.000 1.386 98 I HN 0.756 nan 8.210 nan 0.000 0.475 99 G N 4.737 113.614 108.800 0.129 0.000 2.348 99 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.606 99 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.606 99 G C -1.070 173.726 174.900 -0.173 0.000 1.466 99 G CA -1.032 44.084 45.100 0.025 0.000 0.950 99 G HN 0.491 nan 8.290 nan 0.000 0.657 100 K N 1.279 121.512 120.400 -0.278 0.000 2.448 100 K HA 0.404 4.724 4.320 -0.000 0.000 0.278 100 K C -2.025 174.344 176.600 -0.386 0.000 1.009 100 K CA -0.983 54.945 56.287 -0.599 0.000 0.995 100 K CB 0.597 32.931 32.500 -0.277 0.000 0.917 100 K HN 0.248 nan 8.250 nan 0.000 0.481 101 P HA 0.028 nan 4.420 nan 0.000 0.281 101 P C -0.425 176.845 177.300 -0.051 0.000 1.249 101 P CA -0.334 62.679 63.100 -0.146 0.000 0.810 101 P CB 0.466 32.111 31.700 -0.092 0.000 1.008 102 Y N 2.112 122.365 120.300 -0.079 0.000 2.128 102 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 102 Y C 0.535 176.406 175.900 -0.049 0.000 1.154 102 Y CA 2.054 60.121 58.100 -0.056 0.000 1.149 102 Y CB -0.162 38.278 38.460 -0.034 0.000 0.976 102 Y HN 0.417 nan 8.280 nan 0.000 0.505 103 D N -2.936 117.398 120.400 -0.110 0.000 2.636 103 D HA 0.295 4.935 4.640 -0.000 0.000 0.275 103 D C -0.427 175.831 176.300 -0.070 0.000 1.130 103 D CA -0.793 53.106 54.000 -0.168 0.000 1.031 103 D CB 0.746 41.469 40.800 -0.128 0.000 1.451 103 D HN 0.021 nan 8.370 nan 0.000 0.505 104 R N -1.247 119.214 120.500 -0.064 0.000 3.651 104 R HA -0.191 4.149 4.340 -0.000 0.000 0.292 104 R C 0.573 176.875 176.300 0.003 0.000 1.161 104 R CA 0.791 56.869 56.100 -0.035 0.000 0.787 104 R CB -1.778 28.490 30.300 -0.053 0.000 1.249 104 R HN 0.343 nan 8.270 nan 0.000 0.476 105 K N 1.478 121.885 120.400 0.012 0.000 2.107 105 K HA -0.225 4.095 4.320 -0.000 0.000 0.211 105 K C 1.630 178.279 176.600 0.081 0.000 1.049 105 K CA 2.277 58.622 56.287 0.097 0.000 0.927 105 K CB -0.206 32.352 32.500 0.096 0.000 0.714 105 K HN 0.529 nan 8.250 nan 0.000 0.452 106 D N -0.019 120.397 120.400 0.028 0.000 2.149 106 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 106 D C 1.280 177.583 176.300 0.006 0.000 0.990 106 D CA 1.406 55.411 54.000 0.009 0.000 0.839 106 D CB -0.350 40.449 40.800 -0.002 0.000 0.948 106 D HN 0.387 nan 8.370 nan 0.000 0.460 107 E N -0.509 119.697 120.200 0.010 0.000 2.190 107 E HA 0.207 4.557 4.350 -0.000 0.000 0.191 107 E C 0.444 177.040 176.600 -0.008 0.000 0.978 107 E CA 0.019 56.426 56.400 0.011 0.000 0.839 107 E CB 0.481 30.191 29.700 0.017 0.000 0.787 107 E HN 0.310 nan 8.360 nan 0.000 0.473 108 I N 1.015 121.592 120.570 0.011 0.000 2.437 108 I HA 0.137 4.307 4.170 -0.000 0.000 0.298 108 I C -0.215 175.903 176.117 0.002 0.000 0.984 108 I CA -0.483 60.803 61.300 -0.024 0.000 1.214 108 I CB 1.988 40.042 38.000 0.090 0.000 1.365 108 I HN -0.196 nan 8.210 nan 0.000 0.469 109 T N 5.639 120.125 114.554 -0.113 0.000 2.767 109 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 109 T C -0.813 173.896 174.700 0.015 0.000 0.963 109 T CA -0.335 61.706 62.100 -0.097 0.000 1.019 109 T CB 0.344 69.117 68.868 -0.159 0.000 0.923 109 T HN 0.477 nan 8.240 nan 0.000 0.468 110 Y N 0.364 120.634 120.300 -0.050 0.000 2.588 110 Y HA 0.806 5.356 4.550 -0.000 0.000 0.343 110 Y C -1.538 174.361 175.900 -0.001 0.000 1.065 110 Y CA -1.616 56.477 58.100 -0.011 0.000 1.038 110 Y CB 0.850 39.319 38.460 0.014 0.000 1.297 110 Y HN 0.318 nan 8.280 nan 0.000 0.467 111 V N 2.771 122.811 119.914 0.212 0.000 2.495 111 V HA 0.611 4.731 4.120 -0.000 0.000 0.298 111 V C -1.073 175.170 176.094 0.247 0.000 1.031 111 V CA -0.245 62.135 62.300 0.133 0.000 0.871 111 V CB 1.337 33.209 31.823 0.081 0.000 0.988 111 V HN 0.908 nan 8.190 nan 0.000 0.432 112 D N 2.307 122.836 120.400 0.216 0.000 2.639 112 D HA 0.408 5.048 4.640 -0.000 0.000 0.271 112 D C -1.036 175.371 176.300 0.177 0.000 1.254 112 D CA -0.572 53.561 54.000 0.223 0.000 0.810 112 D CB 1.936 42.919 40.800 0.305 0.000 1.351 112 D HN 0.584 nan 8.370 nan 0.000 0.427 113 N N -0.049 118.749 118.700 0.164 0.000 2.482 113 N HA 0.292 5.032 4.740 -0.000 0.000 0.279 113 N C -0.937 174.668 175.510 0.158 0.000 1.182 113 N CA -0.690 52.464 53.050 0.173 0.000 0.969 113 N CB 0.824 39.414 38.487 0.173 0.000 1.201 113 N HN 0.229 nan 8.380 nan 0.000 0.523 114 D N 0.472 120.983 120.400 0.184 0.000 2.608 114 D HA 0.095 4.735 4.640 -0.000 0.000 0.224 114 D C 0.170 176.519 176.300 0.081 0.000 1.123 114 D CA -0.004 54.094 54.000 0.163 0.000 1.030 114 D CB -0.566 40.361 40.800 0.213 0.000 1.093 114 D HN 0.327 nan 8.370 nan 0.000 0.497 115 N N 1.307 120.049 118.700 0.069 0.000 2.149 115 N HA -0.244 4.496 4.740 -0.000 0.000 0.188 115 N C 1.395 176.937 175.510 0.054 0.000 1.019 115 N CA 0.743 53.802 53.050 0.016 0.000 0.857 115 N CB -0.282 38.203 38.487 -0.003 0.000 0.997 115 N HN 0.541 nan 8.380 nan 0.000 0.426 116 Y N 1.958 122.267 120.300 0.015 0.000 2.097 116 Y HA -0.224 4.326 4.550 -0.000 0.000 0.282 116 Y C 2.338 178.264 175.900 0.044 0.000 1.152 116 Y CA 2.006 60.124 58.100 0.031 0.000 1.136 116 Y CB -0.615 37.866 38.460 0.034 0.000 0.975 116 Y HN -0.003 nan 8.280 nan 0.000 0.498 117 T N 0.663 115.326 114.554 0.181 0.000 2.904 117 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 117 T C 2.093 176.803 174.700 0.017 0.000 1.059 117 T CA 1.047 63.215 62.100 0.115 0.000 1.137 117 T CB -0.706 68.303 68.868 0.235 0.000 0.879 117 T HN 0.496 nan 8.240 nan 0.000 0.467 118 A N 1.723 124.459 122.820 -0.140 0.000 1.883 118 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 118 A C 2.661 180.264 177.584 0.032 0.000 1.186 118 A CA 1.884 53.765 52.037 -0.260 0.000 0.624 118 A CB -1.171 17.528 19.000 -0.502 0.000 0.822 118 A HN 0.509 nan 8.150 nan 0.000 0.444 119 A N -0.874 121.996 122.820 0.084 0.000 1.930 119 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 119 A C 2.249 179.831 177.584 -0.002 0.000 1.175 119 A CA 1.330 53.438 52.037 0.117 0.000 0.627 119 A CB -0.482 18.565 19.000 0.080 0.000 0.815 119 A HN 0.424 nan 8.150 nan 0.000 0.443 120 R N -0.168 120.254 120.500 -0.129 0.000 2.096 120 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 120 R C 2.012 178.314 176.300 0.003 0.000 1.139 120 R CA 1.948 57.978 56.100 -0.117 0.000 0.952 120 R CB -0.460 29.736 30.300 -0.173 0.000 0.854 120 R HN 0.738 nan 8.270 nan 0.000 0.436 121 E N -0.262 119.964 120.200 0.042 0.000 2.072 121 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 121 E C 2.063 178.727 176.600 0.107 0.000 0.985 121 E CA 1.015 57.466 56.400 0.085 0.000 0.801 121 E CB 0.011 29.782 29.700 0.118 0.000 0.750 121 E HN 0.039 nan 8.360 nan 0.000 0.452 122 V N 1.356 121.325 119.914 0.091 0.000 2.332 122 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 122 V C 2.262 178.436 176.094 0.134 0.000 1.055 122 V CA 2.003 64.376 62.300 0.122 0.000 1.038 122 V CB -0.645 31.215 31.823 0.063 0.000 0.651 122 V HN 0.342 nan 8.190 nan 0.000 0.450 123 A N -0.760 122.110 122.820 0.084 0.000 1.929 123 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 123 A C 2.153 179.771 177.584 0.057 0.000 1.176 123 A CA 1.524 53.593 52.037 0.053 0.000 0.628 123 A CB -0.405 18.615 19.000 0.034 0.000 0.816 123 A HN 0.599 nan 8.150 nan 0.000 0.444 124 E N -1.397 118.850 120.200 0.078 0.000 2.077 124 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 124 E C 1.834 178.511 176.600 0.128 0.000 0.989 124 E CA 1.484 57.938 56.400 0.089 0.000 0.800 124 E CB -0.338 29.415 29.700 0.089 0.000 0.746 124 E HN 0.752 nan 8.360 nan 0.000 0.452 125 Y N 1.454 121.769 120.300 0.025 0.000 2.097 125 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 125 Y C 1.833 177.755 175.900 0.037 0.000 1.152 125 Y CA 1.552 59.667 58.100 0.026 0.000 1.136 125 Y CB -0.465 38.001 38.460 0.010 0.000 0.975 125 Y HN -0.042 nan 8.280 nan 0.000 0.498 126 L N -0.508 120.577 121.223 -0.229 0.000 2.083 126 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 126 L C 2.511 179.333 176.870 -0.079 0.000 1.083 126 L CA 1.406 56.093 54.840 -0.255 0.000 0.752 126 L CB -0.539 41.406 42.059 -0.190 0.000 0.899 126 L HN 0.246 nan 8.230 nan 0.000 0.433 127 I N -0.356 120.199 120.570 -0.025 0.000 2.315 127 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 127 I C 2.749 178.869 176.117 0.005 0.000 1.117 127 I CA 1.397 62.702 61.300 0.008 0.000 1.404 127 I CB -0.249 37.769 38.000 0.028 0.000 1.071 127 I HN 0.321 nan 8.210 nan 0.000 0.419 128 S N 0.989 116.700 115.700 0.018 0.000 2.447 128 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 128 S C 1.830 176.449 174.600 0.032 0.000 1.006 128 S CA 0.787 59.019 58.200 0.054 0.000 0.957 128 S CB -0.619 62.641 63.200 0.099 0.000 0.773 128 S HN 0.451 nan 8.310 nan 0.000 0.507 129 L N 0.890 122.062 121.223 -0.084 0.000 2.610 129 L HA 0.249 4.589 4.340 -0.000 0.000 0.232 129 L C 1.939 178.510 176.870 -0.498 0.000 1.149 129 L CA 0.462 55.180 54.840 -0.204 0.000 0.872 129 L CB -0.649 41.296 42.059 -0.190 0.000 0.992 129 L HN 0.645 nan 8.230 nan 0.000 0.447 130 G N -1.105 107.514 108.800 -0.300 0.000 2.157 130 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 130 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 130 G C 0.241 175.011 174.900 -0.216 0.000 0.979 130 G CA -0.373 44.556 45.100 -0.285 0.000 0.650 130 G HN 0.406 nan 8.290 nan 0.000 0.529 131 H N 0.188 119.168 119.070 -0.149 0.000 2.732 131 H HA 0.381 4.937 4.556 -0.000 0.000 0.351 131 H C 1.025 176.301 175.328 -0.086 0.000 1.090 131 H CA 0.679 56.614 56.048 -0.188 0.000 1.431 131 H CB 1.207 30.813 29.762 -0.260 0.000 1.447 131 H HN 0.327 nan 8.280 nan 0.000 0.582 132 K N 0.934 121.370 120.400 0.060 0.000 2.481 132 K HA 0.105 4.425 4.320 -0.000 0.000 0.210 132 K C -0.169 176.491 176.600 0.100 0.000 1.161 132 K CA 0.151 56.479 56.287 0.069 0.000 1.023 132 K CB 0.967 33.506 32.500 0.065 0.000 0.971 132 K HN 0.537 nan 8.250 nan 0.000 0.577 133 Q N 1.501 121.361 119.800 0.100 0.000 2.558 133 Q HA 0.407 4.747 4.340 -0.000 0.000 0.252 133 Q C -1.074 174.918 176.000 -0.014 0.000 1.015 133 Q CA -0.184 55.733 55.803 0.190 0.000 0.720 133 Q CB 1.547 30.424 28.738 0.231 0.000 1.215 133 Q HN 0.091 nan 8.270 nan 0.000 0.500 134 I N 1.417 122.006 120.570 0.031 0.000 2.436 134 I HA 0.670 4.840 4.170 -0.000 0.000 0.289 134 I C -0.371 175.711 176.117 -0.058 0.000 1.010 134 I CA -0.807 60.441 61.300 -0.087 0.000 1.098 134 I CB 1.875 39.860 38.000 -0.026 0.000 1.266 134 I HN 0.506 nan 8.210 nan 0.000 0.434 135 A N 5.977 128.678 122.820 -0.197 0.000 2.311 135 A HA 0.822 5.142 4.320 -0.000 0.000 0.334 135 A C -1.340 176.267 177.584 0.039 0.000 1.139 135 A CA -0.431 51.547 52.037 -0.098 0.000 0.830 135 A CB 1.281 20.104 19.000 -0.295 0.000 1.234 135 A HN 0.633 nan 8.150 nan 0.000 0.483 136 F N 1.041 120.956 119.950 -0.058 0.000 2.529 136 F HA 0.768 5.295 4.527 -0.000 0.000 0.320 136 F C -1.178 174.577 175.800 -0.074 0.000 1.118 136 F CA -0.837 57.132 58.000 -0.053 0.000 0.915 136 F CB 1.353 40.328 39.000 -0.041 0.000 1.161 136 F HN 0.397 nan 8.300 nan 0.000 0.445 137 I N 5.906 126.060 120.570 -0.693 0.000 2.478 137 I HA 0.616 4.786 4.170 -0.000 0.000 0.287 137 I C -0.010 175.656 176.117 -0.753 0.000 1.042 137 I CA -0.636 60.360 61.300 -0.506 0.000 1.067 137 I CB 1.574 39.425 38.000 -0.249 0.000 1.233 137 I HN 0.796 nan 8.210 nan 0.000 0.431 138 G N 3.243 111.703 108.800 -0.566 0.000 3.042 138 G HA2 0.740 4.700 3.960 -0.000 0.000 0.278 138 G HA3 0.740 4.700 3.960 -0.000 0.000 0.278 138 G C -0.215 174.601 174.900 -0.140 0.000 1.371 138 G CA -0.500 44.410 45.100 -0.317 0.000 1.009 138 G HN 0.660 nan 8.290 nan 0.000 0.523 139 G N -1.102 107.535 108.800 -0.271 0.000 2.666 139 G HA2 0.506 4.466 3.960 -0.000 0.000 0.207 139 G HA3 0.506 4.466 3.960 -0.000 0.000 0.207 139 G C 0.743 175.560 174.900 -0.139 0.000 1.481 139 G CA 0.112 44.821 45.100 -0.653 0.000 1.071 139 G HN 1.076 nan 8.290 nan 0.000 0.572 140 G N -0.731 107.963 108.800 -0.176 0.000 2.353 140 G HA2 0.311 4.271 3.960 -0.000 0.000 0.239 140 G HA3 0.311 4.271 3.960 -0.000 0.000 0.239 140 G C 1.110 175.957 174.900 -0.087 0.000 1.295 140 G CA 0.531 45.577 45.100 -0.089 0.000 0.884 140 G HN 0.436 nan 8.290 nan 0.000 0.537 141 S N 1.218 116.746 115.700 -0.286 0.000 2.383 141 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 141 S C 2.049 176.549 174.600 -0.167 0.000 1.030 141 S CA 1.563 59.522 58.200 -0.401 0.000 1.002 141 S CB -0.130 62.782 63.200 -0.482 0.000 0.829 141 S HN 0.883 nan 8.310 nan 0.000 0.467 142 D N 0.883 121.210 120.400 -0.122 0.000 2.363 142 D HA -0.021 4.619 4.640 -0.000 0.000 0.220 142 D C 0.390 176.678 176.300 -0.020 0.000 0.994 142 D CA 0.183 54.131 54.000 -0.087 0.000 0.890 142 D CB -0.314 40.438 40.800 -0.080 0.000 0.906 142 D HN 0.313 nan 8.370 nan 0.000 0.530 143 L N 0.685 121.924 121.223 0.027 0.000 2.350 143 L HA 0.220 4.560 4.340 -0.000 0.000 0.275 143 L C 1.504 178.422 176.870 0.080 0.000 1.099 143 L CA -0.665 54.230 54.840 0.091 0.000 0.808 143 L CB 1.851 44.003 42.059 0.154 0.000 1.149 143 L HN -0.141 nan 8.230 nan 0.000 0.442 144 L N 2.759 124.029 121.223 0.079 0.000 2.179 144 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 144 L C 2.198 179.105 176.870 0.062 0.000 1.096 144 L CA 0.446 55.327 54.840 0.069 0.000 0.779 144 L CB -0.128 41.966 42.059 0.059 0.000 0.922 144 L HN 0.556 nan 8.230 nan 0.000 0.443 145 V N -0.442 119.502 119.914 0.051 0.000 2.392 145 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 145 V C 2.378 178.503 176.094 0.051 0.000 1.059 145 V CA 2.706 65.016 62.300 0.017 0.000 1.051 145 V CB -0.213 31.586 31.823 -0.040 0.000 0.658 145 V HN 0.557 nan 8.190 nan 0.000 0.455 146 T N -0.241 114.389 114.554 0.126 0.000 2.737 146 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 146 T C 2.032 176.858 174.700 0.211 0.000 1.038 146 T CA 1.575 63.814 62.100 0.231 0.000 1.144 146 T CB -0.305 68.733 68.868 0.284 0.000 0.866 146 T HN 0.436 nan 8.240 nan 0.000 0.434 147 R N 0.789 121.364 120.500 0.125 0.000 2.091 147 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 147 R C 2.173 178.519 176.300 0.076 0.000 1.136 147 R CA 1.558 57.706 56.100 0.080 0.000 0.959 147 R CB -0.283 30.060 30.300 0.072 0.000 0.856 147 R HN 0.363 nan 8.270 nan 0.000 0.437 148 D N -0.192 120.264 120.400 0.094 0.000 2.097 148 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 148 D C 2.022 178.378 176.300 0.094 0.000 0.984 148 D CA 1.135 55.210 54.000 0.124 0.000 0.826 148 D CB -0.099 40.767 40.800 0.109 0.000 0.973 148 D HN 0.151 nan 8.370 nan 0.000 0.460 149 R N -0.017 120.522 120.500 0.065 0.000 2.073 149 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 149 R C 2.268 178.640 176.300 0.120 0.000 1.134 149 R CA 0.543 56.690 56.100 0.078 0.000 0.952 149 R CB -0.506 29.805 30.300 0.019 0.000 0.850 149 R HN 0.117 nan 8.270 nan 0.000 0.433 150 L N 0.898 122.116 121.223 -0.008 0.000 1.990 150 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 150 L C 2.251 178.991 176.870 -0.216 0.000 1.072 150 L CA 2.229 56.771 54.840 -0.497 0.000 0.755 150 L CB -0.845 40.818 42.059 -0.660 0.000 0.889 150 L HN 0.185 nan 8.230 nan 0.000 0.432 151 A N -0.692 122.093 122.820 -0.058 0.000 1.877 151 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 151 A C 1.652 179.223 177.584 -0.022 0.000 1.186 151 A CA 1.174 53.242 52.037 0.051 0.000 0.620 151 A CB -1.657 17.474 19.000 0.219 0.000 0.822 151 A HN 0.533 nan 8.150 nan 0.000 0.443 155 D N 2.666 123.067 120.400 0.002 0.000 2.117 155 D HA 0.104 4.744 4.640 -0.000 0.000 0.197 155 D C 2.094 178.409 176.300 0.025 0.000 0.987 155 D CA 1.579 55.605 54.000 0.043 0.000 0.829 155 D CB -0.606 40.272 40.800 0.131 0.000 0.961 155 D HN 0.541 nan 8.370 nan 0.000 0.460 156 A N 0.779 123.593 122.820 -0.010 0.000 1.908 156 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 156 A C 2.403 179.999 177.584 0.019 0.000 1.181 156 A CA 1.029 53.069 52.037 0.004 0.000 0.627 156 A CB -0.745 18.248 19.000 -0.012 0.000 0.818 156 A HN 0.226 nan 8.150 nan 0.000 0.445 157 L N -0.985 120.248 121.223 0.017 0.000 2.056 157 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 157 L C 2.489 179.374 176.870 0.025 0.000 1.078 157 L CA 1.663 56.518 54.840 0.025 0.000 0.749 157 L CB -0.519 41.558 42.059 0.029 0.000 0.901 157 L HN 0.376 nan 8.230 nan 0.000 0.433 158 K N 0.183 120.596 120.400 0.022 0.000 2.211 158 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 158 K C 2.018 178.634 176.600 0.027 0.000 1.050 158 K CA 0.916 57.216 56.287 0.023 0.000 0.945 158 K CB -0.050 32.464 32.500 0.023 0.000 0.732 158 K HN 0.272 nan 8.250 nan 0.000 0.451 159 L N 0.037 121.280 121.223 0.033 0.000 2.313 159 L HA -0.022 4.318 4.340 -0.000 0.000 0.214 159 L C 1.901 178.791 176.870 0.033 0.000 1.119 159 L CA 0.435 55.296 54.840 0.036 0.000 0.809 159 L CB -0.027 42.058 42.059 0.044 0.000 0.933 159 L HN 0.093 nan 8.230 nan 0.000 0.449 160 A N -1.602 121.237 122.820 0.032 0.000 2.423 160 A HA 0.107 4.427 4.320 -0.000 0.000 0.246 160 A C 0.220 177.821 177.584 0.029 0.000 1.278 160 A CA -0.140 51.916 52.037 0.032 0.000 0.903 160 A CB -0.190 18.831 19.000 0.035 0.000 0.997 160 A HN 0.385 nan 8.150 nan 0.000 0.510 161 D N -0.822 119.594 120.400 0.026 0.000 2.705 161 D HA -0.135 4.505 4.640 -0.000 0.000 0.240 161 D C -0.574 175.740 176.300 0.023 0.000 1.137 161 D CA 0.894 54.907 54.000 0.022 0.000 0.677 161 D CB -1.142 39.671 40.800 0.021 0.000 1.049 161 D HN 0.545 nan 8.370 nan 0.000 0.427 162 I N 0.179 120.764 120.570 0.025 0.000 2.465 162 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 162 I C 0.559 176.690 176.117 0.023 0.000 1.014 162 I CA -1.251 60.066 61.300 0.030 0.000 1.093 162 I CB 1.761 39.785 38.000 0.040 0.000 1.267 162 I HN -0.231 nan 8.210 nan 0.000 0.431 163 V N 6.324 126.247 119.914 0.015 0.000 2.881 163 V HA 0.235 4.355 4.120 -0.000 0.000 0.303 163 V C 0.061 176.152 176.094 -0.005 0.000 1.070 163 V CA -0.543 61.752 62.300 -0.008 0.000 1.074 163 V CB 1.510 33.314 31.823 -0.032 0.000 1.012 163 V HN 0.552 nan 8.190 nan 0.000 0.482 164 L N 5.431 126.639 121.223 -0.026 0.000 2.462 164 L HA 0.452 4.792 4.340 -0.000 0.000 0.255 164 L C -2.240 174.581 176.870 -0.080 0.000 1.076 164 L CA -1.430 53.403 54.840 -0.013 0.000 0.920 164 L CB 1.847 43.915 42.059 0.016 0.000 1.214 164 L HN 0.605 nan 8.230 nan 0.000 0.472 165 P HA 0.055 nan 4.420 nan 0.000 0.272 165 P C 0.314 177.533 177.300 -0.135 0.000 1.223 165 P CA -0.373 62.588 63.100 -0.232 0.000 0.784 165 P CB 0.992 32.432 31.700 -0.433 0.000 0.923 166 K N 2.217 122.568 120.400 -0.081 0.000 2.211 166 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 166 K C 1.041 177.647 176.600 0.011 0.000 1.047 166 K CA 1.443 57.715 56.287 -0.025 0.000 0.935 166 K CB 0.102 32.588 32.500 -0.023 0.000 0.728 166 K HN 0.473 nan 8.250 nan 0.000 0.452 167 E N -0.556 119.636 120.200 -0.013 0.000 2.489 167 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 167 E C 0.552 177.302 176.600 0.250 0.000 1.057 167 E CA 0.290 56.732 56.400 0.070 0.000 0.866 167 E CB -0.109 29.615 29.700 0.040 0.000 0.916 167 E HN 0.357 nan 8.360 nan 0.000 0.500 168 Y N 0.690 121.002 120.300 0.019 0.000 2.485 168 Y HA 0.390 4.940 4.550 -0.000 0.000 0.260 168 Y C 0.721 176.657 175.900 0.060 0.000 1.173 168 Y CA -1.193 56.924 58.100 0.028 0.000 1.252 168 Y CB 0.280 38.751 38.460 0.018 0.000 1.123 168 Y HN -0.082 nan 8.280 nan 0.000 0.524 169 I N 1.774 122.461 120.570 0.195 0.000 2.355 169 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 169 I C -0.791 175.380 176.117 0.089 0.000 0.999 169 I CA -0.298 61.093 61.300 0.151 0.000 1.163 169 I CB 1.244 39.275 38.000 0.050 0.000 1.316 169 I HN -0.250 nan 8.210 nan 0.000 0.454 170 L N 6.112 127.376 121.223 0.068 0.000 2.362 170 L HA 0.546 4.886 4.340 -0.000 0.000 0.275 170 L C -0.694 176.038 176.870 -0.230 0.000 0.998 170 L CA -0.753 54.081 54.840 -0.011 0.000 0.820 170 L CB 1.718 43.890 42.059 0.189 0.000 1.270 170 L HN 0.518 nan 8.230 nan 0.000 0.415 171 H N 3.619 122.675 119.070 -0.024 0.000 2.505 171 H HA 0.580 5.135 4.556 -0.000 0.000 0.338 171 H C -1.061 174.052 175.328 -0.358 0.000 1.057 171 H CA -0.253 55.746 56.048 -0.082 0.000 1.202 171 H CB 2.051 31.766 29.762 -0.079 0.000 1.466 171 H HN 0.368 nan 8.280 nan 0.000 0.499 172 F N 0.374 120.304 119.950 -0.033 0.000 2.824 172 F HA 0.106 4.633 4.527 -0.000 0.000 0.330 172 F C 0.224 175.903 175.800 -0.201 0.000 1.175 172 F CA -0.997 56.950 58.000 -0.088 0.000 0.974 172 F CB 1.065 40.010 39.000 -0.092 0.000 1.430 172 F HN 0.459 nan 8.300 nan 0.000 0.507 173 D N -0.175 120.250 120.400 0.041 0.000 2.411 173 D HA 0.185 4.825 4.640 -0.000 0.000 0.251 173 D C -1.006 175.186 176.300 -0.181 0.000 1.201 173 D CA -0.203 53.708 54.000 -0.148 0.000 0.996 173 D CB 0.310 41.107 40.800 -0.005 0.000 1.101 173 D HN 0.160 nan 8.370 nan 0.000 0.504 174 F N 0.376 120.373 119.950 0.079 0.000 2.368 174 F HA 0.405 4.932 4.527 -0.000 0.000 0.362 174 F C 0.519 176.350 175.800 0.051 0.000 1.137 174 F CA -0.189 57.844 58.000 0.055 0.000 1.161 174 F CB 0.242 39.280 39.000 0.063 0.000 1.265 174 F HN 0.400 nan 8.300 nan 0.000 0.530 175 S N 1.783 117.583 115.700 0.166 0.000 2.611 175 S HA 0.484 4.954 4.470 -0.000 0.000 0.268 175 S C 0.520 175.145 174.600 0.041 0.000 1.156 175 S CA -1.366 56.897 58.200 0.106 0.000 0.817 175 S CB 1.851 65.099 63.200 0.080 0.000 1.122 175 S HN 0.540 nan 8.310 nan 0.000 0.466 176 R N 0.785 121.299 120.500 0.025 0.000 2.081 176 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 176 R C 1.410 177.679 176.300 -0.052 0.000 1.131 176 R CA 1.878 57.971 56.100 -0.011 0.000 0.960 176 R CB -0.564 29.735 30.300 -0.001 0.000 0.856 176 R HN 0.712 nan 8.270 nan 0.000 0.436 177 E N 0.829 121.005 120.200 -0.040 0.000 2.118 177 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 177 E C 2.047 178.557 176.600 -0.150 0.000 0.992 177 E CA 1.390 57.752 56.400 -0.064 0.000 0.804 177 E CB -0.209 29.478 29.700 -0.022 0.000 0.741 177 E HN 0.121 nan 8.360 nan 0.000 0.458 178 S N 0.120 115.721 115.700 -0.164 0.000 2.359 178 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 178 S C 2.113 176.375 174.600 -0.564 0.000 1.035 178 S CA 1.256 59.221 58.200 -0.390 0.000 1.018 178 S CB -0.835 62.257 63.200 -0.181 0.000 0.876 178 S HN 0.543 nan 8.310 nan 0.000 0.448 179 G N 0.627 109.248 108.800 -0.298 0.000 2.450 179 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 179 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 179 G C 1.328 176.086 174.900 -0.237 0.000 1.130 179 G CA 0.812 45.764 45.100 -0.247 0.000 0.760 179 G HN 0.509 nan 8.290 nan 0.000 0.557 180 Q N -0.419 119.260 119.800 -0.200 0.000 2.137 180 Q HA -0.005 4.335 4.340 -0.000 0.000 0.198 180 Q C 2.730 178.632 176.000 -0.164 0.000 0.960 180 Q CA 1.121 56.838 55.803 -0.143 0.000 0.847 180 Q CB -0.044 28.642 28.738 -0.087 0.000 0.915 180 Q HN 0.573 nan 8.270 nan 0.000 0.448 181 Q N -0.048 119.598 119.800 -0.257 0.000 2.187 181 Q HA -0.015 4.325 4.340 -0.000 0.000 0.199 181 Q C 2.117 177.993 176.000 -0.206 0.000 0.957 181 Q CA 0.958 56.646 55.803 -0.191 0.000 0.857 181 Q CB -0.102 28.557 28.738 -0.132 0.000 0.929 181 Q HN 0.348 nan 8.270 nan 0.000 0.453 182 A N 0.670 123.215 122.820 -0.459 0.000 1.883 182 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 182 A C 2.344 179.851 177.584 -0.127 0.000 1.186 182 A CA 1.494 53.379 52.037 -0.254 0.000 0.624 182 A CB -0.857 17.941 19.000 -0.336 0.000 0.822 182 A HN 0.213 nan 8.150 nan 0.000 0.444 183 V N -0.149 119.672 119.914 -0.154 0.000 2.407 183 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 183 V C 2.568 178.617 176.094 -0.075 0.000 1.055 183 V CA 2.464 64.688 62.300 -0.127 0.000 1.049 183 V CB -0.672 31.076 31.823 -0.124 0.000 0.662 183 V HN 0.736 nan 8.190 nan 0.000 0.455 184 E N 0.349 120.521 120.200 -0.048 0.000 2.038 184 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 184 E C 2.253 178.863 176.600 0.016 0.000 1.000 184 E CA 1.824 58.222 56.400 -0.003 0.000 0.803 184 E CB -0.226 29.478 29.700 0.007 0.000 0.750 184 E HN 0.595 nan 8.360 nan 0.000 0.448 185 E N -0.196 120.023 120.200 0.032 0.000 2.038 185 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 185 E C 0.832 177.457 176.600 0.042 0.000 1.000 185 E CA 0.611 57.048 56.400 0.062 0.000 0.803 185 E CB -0.120 29.651 29.700 0.118 0.000 0.750 185 E HN 0.249 nan 8.360 nan 0.000 0.448 189 L N 0.764 122.027 121.223 0.066 0.000 2.475 189 L HA 0.307 4.647 4.340 -0.000 0.000 0.253 189 L C 1.923 178.838 176.870 0.076 0.000 1.198 189 L CA -0.459 54.429 54.840 0.080 0.000 0.814 189 L CB 0.575 42.708 42.059 0.124 0.000 1.134 189 L HN 0.044 nan 8.230 nan 0.000 0.478 190 Q N -0.057 119.784 119.800 0.069 0.000 2.123 190 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 190 Q C 0.026 176.071 176.000 0.076 0.000 0.966 190 Q CA 1.183 57.023 55.803 0.062 0.000 0.845 190 Q CB 0.136 28.902 28.738 0.045 0.000 0.907 190 Q HN 0.546 nan 8.270 nan 0.000 0.439 191 Q N 0.584 120.443 119.800 0.098 0.000 2.907 191 Q HA 0.289 4.629 4.340 -0.000 0.000 0.262 191 Q C -2.425 173.698 176.000 0.206 0.000 0.997 191 Q CA -1.687 54.192 55.803 0.126 0.000 0.797 191 Q CB 1.553 30.351 28.738 0.100 0.000 1.228 191 Q HN 0.087 nan 8.270 nan 0.000 0.466 192 P HA 0.113 nan 4.420 nan 0.000 0.274 192 P C -2.472 174.786 177.300 -0.070 0.000 1.260 192 P CA -1.038 62.092 63.100 0.050 0.000 0.793 192 P CB 0.032 31.714 31.700 -0.030 0.000 1.048 193 P HA 0.085 nan 4.420 nan 0.000 0.279 193 P C 0.331 177.462 177.300 -0.281 0.000 1.252 193 P CA -0.055 62.735 63.100 -0.516 0.000 0.811 193 P CB 0.528 31.744 31.700 -0.808 0.000 1.035 194 T N -2.545 111.877 114.554 -0.220 0.000 3.015 194 T HA 0.437 4.787 4.350 -0.000 0.000 0.250 194 T C 0.692 175.182 174.700 -0.351 0.000 1.057 194 T CA 0.098 62.084 62.100 -0.190 0.000 1.066 194 T CB -0.082 68.690 68.868 -0.159 0.000 0.959 194 T HN 0.549 nan 8.240 nan 0.000 0.488 195 A N 0.373 122.910 122.820 -0.470 0.000 2.423 195 A HA 0.868 5.188 4.320 -0.000 0.000 0.304 195 A C -0.868 176.499 177.584 -0.362 0.000 1.104 195 A CA -1.027 50.662 52.037 -0.580 0.000 0.757 195 A CB 1.316 19.791 19.000 -0.874 0.000 1.313 195 A HN 0.423 nan 8.150 nan 0.000 0.423 199 T N -1.617 112.874 114.554 -0.105 0.000 3.148 199 T HA 0.254 4.604 4.350 -0.000 0.000 0.253 199 T C 0.194 174.927 174.700 0.055 0.000 1.134 199 T CA 1.218 63.277 62.100 -0.069 0.000 1.051 199 T CB -0.115 68.658 68.868 -0.158 0.000 0.959 199 T HN 0.724 nan 8.240 nan 0.000 0.525 200 D N -0.215 120.258 120.400 0.121 0.000 2.977 200 D HA 0.164 4.804 4.640 -0.000 0.000 0.220 200 D C -0.512 175.843 176.300 0.092 0.000 1.267 200 D CA -0.369 53.696 54.000 0.108 0.000 0.884 200 D CB 2.173 43.069 40.800 0.160 0.000 1.667 200 D HN -0.247 nan 8.370 nan 0.000 0.536 201 D N 2.459 122.903 120.400 0.073 0.000 2.172 201 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 201 D C 2.077 178.402 176.300 0.042 0.000 0.999 201 D CA 0.856 54.886 54.000 0.049 0.000 0.856 201 D CB 0.244 41.069 40.800 0.041 0.000 0.934 201 D HN 0.473 nan 8.370 nan 0.000 0.453 202 L N 0.209 121.467 121.223 0.059 0.000 2.042 202 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 202 L C 2.391 179.286 176.870 0.041 0.000 1.076 202 L CA 0.928 55.806 54.840 0.063 0.000 0.749 202 L CB -0.311 41.810 42.059 0.103 0.000 0.893 202 L HN 0.099 nan 8.230 nan 0.000 0.432 203 I N -0.804 119.796 120.570 0.049 0.000 2.353 203 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 203 I C 2.625 178.719 176.117 -0.039 0.000 1.119 203 I CA 1.115 62.409 61.300 -0.009 0.000 1.417 203 I CB -0.878 37.116 38.000 -0.010 0.000 1.078 203 I HN 0.239 nan 8.210 nan 0.000 0.421 204 G N 1.487 110.277 108.800 -0.016 0.000 2.421 204 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 204 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 204 G C 1.733 176.615 174.900 -0.030 0.000 1.171 204 G CA 0.547 45.630 45.100 -0.028 0.000 0.775 204 G HN 0.255 nan 8.290 nan 0.000 0.543 205 L N 0.668 121.883 121.223 -0.014 0.000 2.093 205 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 205 L C 3.119 179.976 176.870 -0.022 0.000 1.085 205 L CA 0.906 55.739 54.840 -0.011 0.000 0.755 205 L CB -0.436 41.624 42.059 0.002 0.000 0.904 205 L HN 0.328 nan 8.230 nan 0.000 0.435 206 G N -0.805 107.976 108.800 -0.032 0.000 2.403 206 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 206 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 206 G C 1.603 176.463 174.900 -0.067 0.000 1.154 206 G CA 0.596 45.667 45.100 -0.048 0.000 0.784 206 G HN 0.139 nan 8.290 nan 0.000 0.538 207 V N 0.849 120.714 119.914 -0.081 0.000 2.261 207 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 207 V C 2.849 178.899 176.094 -0.073 0.000 1.047 207 V CA 1.526 63.767 62.300 -0.100 0.000 1.015 207 V CB -0.503 31.250 31.823 -0.116 0.000 0.642 207 V HN 0.348 nan 8.190 nan 0.000 0.446 208 L N 0.173 121.364 121.223 -0.053 0.000 1.997 208 L HA -0.272 4.068 4.340 -0.000 0.000 0.216 208 L C 2.620 179.482 176.870 -0.013 0.000 1.074 208 L CA 2.352 57.174 54.840 -0.030 0.000 0.763 208 L CB -0.501 41.547 42.059 -0.020 0.000 0.890 208 L HN 0.469 nan 8.230 nan 0.000 0.434 209 S N -0.398 115.293 115.700 -0.014 0.000 2.383 209 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 209 S C 2.039 176.640 174.600 0.003 0.000 1.026 209 S CA 0.941 59.140 58.200 -0.002 0.000 0.981 209 S CB -0.366 62.831 63.200 -0.006 0.000 0.818 209 S HN 0.525 nan 8.310 nan 0.000 0.472 210 A N 1.538 124.350 122.820 -0.013 0.000 1.929 210 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 210 A C 2.066 179.667 177.584 0.029 0.000 1.176 210 A CA 0.908 52.941 52.037 -0.007 0.000 0.628 210 A CB -0.626 18.348 19.000 -0.044 0.000 0.816 210 A HN 0.367 nan 8.150 nan 0.000 0.444 211 L N -0.134 121.096 121.223 0.013 0.000 2.141 211 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 211 L C 2.529 179.513 176.870 0.189 0.000 1.094 211 L CA 1.999 56.876 54.840 0.061 0.000 0.763 211 L CB -0.638 41.396 42.059 -0.043 0.000 0.908 211 L HN 0.312 nan 8.230 nan 0.000 0.437 212 S N -1.429 114.331 115.700 0.100 0.000 2.446 212 S HA -0.088 4.382 4.470 -0.000 0.000 0.225 212 S C 1.919 176.560 174.600 0.068 0.000 1.016 212 S CA 0.422 58.674 58.200 0.086 0.000 0.943 212 S CB 0.034 63.262 63.200 0.047 0.000 0.786 212 S HN 0.342 nan 8.310 nan 0.000 0.508 213 K N 1.474 121.910 120.400 0.060 0.000 2.211 213 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 213 K C 1.315 177.947 176.600 0.052 0.000 1.050 213 K CA 0.943 57.256 56.287 0.042 0.000 0.945 213 K CB 0.042 32.560 32.500 0.031 0.000 0.732 213 K HN 0.184 nan 8.250 nan 0.000 0.451 214 K N -0.903 119.564 120.400 0.111 0.000 2.444 214 K HA 0.046 4.365 4.320 -0.000 0.000 0.193 214 K C 0.694 177.263 176.600 -0.051 0.000 1.024 214 K CA 0.581 56.934 56.287 0.110 0.000 1.077 214 K CB 0.591 33.275 32.500 0.306 0.000 0.833 214 K HN 0.387 nan 8.250 nan 0.000 0.517 215 G N 1.335 110.120 108.800 -0.025 0.000 2.141 215 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 215 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 215 G C 0.006 174.795 174.900 -0.186 0.000 0.982 215 G CA -0.353 44.677 45.100 -0.117 0.000 0.662 215 G HN 0.158 nan 8.290 nan 0.000 0.527 216 F N -0.553 119.393 119.950 -0.006 0.000 2.399 216 F HA 0.608 5.135 4.527 -0.000 0.000 0.313 216 F C 0.934 176.731 175.800 -0.004 0.000 1.202 216 F CA -0.513 57.484 58.000 -0.004 0.000 1.192 216 F CB 1.255 40.249 39.000 -0.010 0.000 1.256 216 F HN -0.026 nan 8.300 nan 0.000 0.558 217 V N 2.176 122.220 119.914 0.217 0.000 2.531 217 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 217 V C -0.721 175.435 176.094 0.103 0.000 1.034 217 V CA -0.870 61.500 62.300 0.117 0.000 0.865 217 V CB 1.793 33.660 31.823 0.073 0.000 0.995 217 V HN 0.452 nan 8.190 nan 0.000 0.424 218 V N 7.660 127.614 119.914 0.065 0.000 2.407 218 V HA 0.397 4.517 4.120 -0.000 0.000 0.278 218 V C -1.478 174.638 176.094 0.037 0.000 1.037 218 V CA -1.010 61.312 62.300 0.037 0.000 0.900 218 V CB 1.857 33.685 31.823 0.009 0.000 0.983 218 V HN 0.862 nan 8.190 nan 0.000 0.459 219 P HA 0.178 nan 4.420 nan 0.000 0.278 219 P C 0.764 178.107 177.300 0.071 0.000 1.502 219 P CA -0.271 62.854 63.100 0.041 0.000 1.114 219 P CB 0.341 32.065 31.700 0.040 0.000 1.541 220 K N -0.030 120.417 120.400 0.077 0.000 2.026 220 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 220 K C 1.090 177.766 176.600 0.125 0.000 1.048 220 K CA 1.495 57.837 56.287 0.092 0.000 0.929 220 K CB -0.632 31.912 32.500 0.073 0.000 0.713 220 K HN -0.078 nan 8.250 nan 0.000 0.439 221 D N 0.369 120.850 120.400 0.134 0.000 2.216 221 D HA 0.050 4.690 4.640 -0.000 0.000 0.208 221 D C 0.087 176.444 176.300 0.095 0.000 0.960 221 D CA 0.657 54.761 54.000 0.172 0.000 0.861 221 D CB 0.568 41.555 40.800 0.311 0.000 0.985 221 D HN 0.040 nan 8.370 nan 0.000 0.493 222 V N 0.763 120.691 119.914 0.025 0.000 2.733 222 V HA 0.218 4.338 4.120 -0.000 0.000 0.306 222 V C -0.492 175.545 176.094 -0.096 0.000 1.084 222 V CA -0.770 61.477 62.300 -0.089 0.000 0.905 222 V CB 2.309 34.017 31.823 -0.193 0.000 1.010 222 V HN -0.121 nan 8.190 nan 0.000 0.424 223 S N 5.097 120.685 115.700 -0.187 0.000 2.554 223 S HA 0.752 5.221 4.470 -0.000 0.000 0.278 223 S C -0.399 174.072 174.600 -0.215 0.000 1.242 223 S CA -0.373 57.709 58.200 -0.196 0.000 1.051 223 S CB 0.985 64.008 63.200 -0.296 0.000 0.986 223 S HN 0.526 nan 8.310 nan 0.000 0.502 224 I N 2.512 123.003 120.570 -0.132 0.000 2.498 224 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 224 I C -0.911 175.166 176.117 -0.067 0.000 1.032 224 I CA -0.797 60.436 61.300 -0.112 0.000 1.073 224 I CB 1.891 39.840 38.000 -0.084 0.000 1.251 224 I HN 0.256 nan 8.210 nan 0.000 0.426 225 V N 4.328 124.205 119.914 -0.061 0.000 2.680 225 V HA 0.688 4.808 4.120 -0.000 0.000 0.309 225 V C -0.073 175.996 176.094 -0.041 0.000 1.052 225 V CA -0.380 61.898 62.300 -0.037 0.000 0.908 225 V CB 1.954 33.770 31.823 -0.011 0.000 1.001 225 V HN 0.871 nan 8.190 nan 0.000 0.431 226 S N 3.282 118.949 115.700 -0.055 0.000 2.806 226 S HA 0.840 5.310 4.470 -0.000 0.000 0.306 226 S C -1.476 173.093 174.600 -0.051 0.000 1.167 226 S CA -0.496 57.712 58.200 0.014 0.000 0.847 226 S CB 1.861 65.075 63.200 0.024 0.000 1.216 226 S HN 0.347 nan 8.310 nan 0.000 0.532 227 F N 0.824 120.766 119.950 -0.015 0.000 2.577 227 F HA 0.590 5.117 4.527 -0.000 0.000 0.318 227 F C 1.105 176.906 175.800 0.002 0.000 1.065 227 F CA -0.290 57.707 58.000 -0.004 0.000 0.929 227 F CB 1.885 40.877 39.000 -0.012 0.000 1.237 227 F HN 0.964 nan 8.300 nan 0.000 0.468 228 N N 0.625 119.455 118.700 0.216 0.000 2.976 228 N HA -0.258 4.482 4.740 -0.000 0.000 0.206 228 N C -0.134 175.427 175.510 0.085 0.000 0.910 228 N CA 0.518 53.664 53.050 0.159 0.000 1.030 228 N CB -0.611 37.961 38.487 0.142 0.000 1.019 228 N HN 0.675 nan 8.380 nan 0.000 0.577 229 N N 0.261 118.987 118.700 0.043 0.000 2.740 229 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 229 N C -0.186 175.332 175.510 0.014 0.000 1.062 229 N CA 1.072 54.133 53.050 0.018 0.000 0.704 229 N CB -1.146 37.348 38.487 0.012 0.000 0.968 229 N HN 0.612 nan 8.380 nan 0.000 0.547 230 A N 0.206 123.038 122.820 0.019 0.000 2.445 230 A HA 0.294 4.614 4.320 -0.000 0.000 0.242 230 A C 1.766 179.351 177.584 0.002 0.000 1.075 230 A CA 0.224 52.267 52.037 0.011 0.000 0.777 230 A CB 0.214 19.225 19.000 0.019 0.000 1.013 230 A HN 0.533 nan 8.150 nan 0.000 0.493 231 L N 2.216 123.436 121.223 -0.004 0.000 2.127 231 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 231 L C 1.916 178.784 176.870 -0.003 0.000 1.089 231 L CA 1.818 56.653 54.840 -0.008 0.000 0.757 231 L CB -0.456 41.597 42.059 -0.011 0.000 0.899 231 L HN 0.760 nan 8.230 nan 0.000 0.434 232 L N -0.634 120.590 121.223 0.002 0.000 2.131 232 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 232 L C 2.706 179.577 176.870 0.003 0.000 1.092 232 L CA 1.311 56.154 54.840 0.004 0.000 0.759 232 L CB -0.752 41.313 42.059 0.010 0.000 0.903 232 L HN 0.539 nan 8.230 nan 0.000 0.435 233 S N -0.800 114.902 115.700 0.002 0.000 2.423 233 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 233 S C 1.705 176.302 174.600 -0.005 0.000 1.014 233 S CA 1.045 59.245 58.200 -0.001 0.000 0.965 233 S CB -0.294 62.905 63.200 -0.001 0.000 0.785 233 S HN 0.498 nan 8.310 nan 0.000 0.495 234 E N 0.017 120.214 120.200 -0.006 0.000 2.208 234 E HA 0.118 4.468 4.350 -0.000 0.000 0.193 234 E C 1.150 177.747 176.600 -0.006 0.000 0.988 234 E CA 0.818 57.213 56.400 -0.008 0.000 0.828 234 E CB -0.036 29.658 29.700 -0.011 0.000 0.763 234 E HN 0.523 nan 8.360 nan 0.000 0.478 235 I N -0.267 120.301 120.570 -0.003 0.000 4.154 235 I HA 0.144 4.314 4.170 -0.000 0.000 0.334 235 I C 0.185 176.303 176.117 0.000 0.000 1.371 235 I CA -0.121 61.178 61.300 -0.002 0.000 1.110 235 I CB 0.579 38.578 38.000 -0.002 0.000 1.085 235 I HN -0.128 nan 8.210 nan 0.000 0.398 236 A N 0.453 123.273 122.820 0.000 0.000 2.406 236 A HA 0.548 4.868 4.320 -0.000 0.000 0.243 236 A C 0.434 178.019 177.584 0.002 0.000 1.082 236 A CA 0.223 52.261 52.037 0.001 0.000 0.786 236 A CB 0.075 19.075 19.000 -0.000 0.000 1.029 236 A HN 0.391 nan 8.150 nan 0.000 0.495 237 S N 2.393 118.095 115.700 0.004 0.000 2.456 237 S HA 0.681 5.151 4.470 -0.000 0.000 0.316 237 S C -2.358 172.247 174.600 0.007 0.000 1.089 237 S CA -1.150 57.053 58.200 0.006 0.000 1.101 237 S CB 1.220 64.424 63.200 0.007 0.000 0.995 237 S HN 0.634 nan 8.310 nan 0.000 0.468 238 P HA 0.423 nan 4.420 nan 0.000 0.274 238 P C -2.942 174.361 177.300 0.005 0.000 1.246 238 P CA -1.795 61.310 63.100 0.009 0.000 0.795 238 P CB -0.737 30.971 31.700 0.013 0.000 1.006 239 P HA 0.089 nan 4.420 nan 0.000 0.265 239 P C -0.052 177.248 177.300 -0.001 0.000 1.193 239 P CA 0.382 63.482 63.100 -0.000 0.000 0.765 239 P CB 0.292 31.991 31.700 -0.001 0.000 0.823 240 L N 2.897 124.117 121.223 -0.005 0.000 2.367 240 L HA 0.112 4.452 4.340 -0.000 0.000 0.275 240 L C 0.488 177.350 176.870 -0.014 0.000 1.129 240 L CA -0.046 54.788 54.840 -0.009 0.000 0.839 240 L CB 0.473 42.525 42.059 -0.012 0.000 1.133 240 L HN 0.414 nan 8.230 nan 0.000 0.453 241 S N 2.323 118.017 115.700 -0.010 0.000 2.549 241 S HA 0.291 4.761 4.470 -0.000 0.000 0.283 241 S C 0.037 174.606 174.600 -0.051 0.000 1.320 241 S CA -0.186 58.002 58.200 -0.020 0.000 1.058 241 S CB 1.162 64.375 63.200 0.023 0.000 0.882 241 S HN 0.700 nan 8.310 nan 0.000 0.498 242 T N 1.613 116.116 114.554 -0.086 0.000 2.802 242 T HA 0.435 4.785 4.350 -0.000 0.000 0.311 242 T C -1.466 173.123 174.700 -0.185 0.000 1.405 242 T CA -0.517 61.510 62.100 -0.123 0.000 1.016 242 T CB 1.019 69.850 68.868 -0.062 0.000 1.352 242 T HN 0.286 nan 8.240 nan 0.000 0.498 243 V N 3.560 123.291 119.914 -0.305 0.000 2.370 243 V HA 0.402 4.522 4.120 -0.000 0.000 0.279 243 V C 0.076 176.128 176.094 -0.070 0.000 1.029 243 V CA -0.756 61.379 62.300 -0.276 0.000 0.870 243 V CB 1.525 32.969 31.823 -0.632 0.000 0.984 243 V HN 0.837 nan 8.190 nan 0.000 0.451 244 D N 3.442 123.839 120.400 -0.005 0.000 2.308 244 D HA 0.225 4.865 4.640 -0.000 0.000 0.251 244 D C 0.072 176.441 176.300 0.115 0.000 1.127 244 D CA 0.218 54.246 54.000 0.046 0.000 0.876 244 D CB 2.136 42.947 40.800 0.019 0.000 1.176 244 D HN 0.314 nan 8.370 nan 0.000 0.446 245 V N 4.341 124.343 119.914 0.146 0.000 3.398 245 V HA 0.091 4.211 4.120 -0.000 0.000 0.298 245 V C 0.550 176.744 176.094 0.167 0.000 1.496 245 V CA -0.192 62.232 62.300 0.206 0.000 1.044 245 V CB -0.667 31.311 31.823 0.258 0.000 0.880 245 V HN 0.788 nan 8.190 nan 0.000 0.443 246 N N 0.522 119.292 118.700 0.116 0.000 2.738 246 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 246 N C 0.964 176.533 175.510 0.099 0.000 1.047 246 N CA 0.929 54.037 53.050 0.096 0.000 0.707 246 N CB -0.839 37.705 38.487 0.093 0.000 0.937 246 N HN 0.486 nan 8.380 nan 0.000 0.545 247 I N -0.332 120.273 120.570 0.058 0.000 2.145 247 I HA -0.371 3.799 4.170 -0.000 0.000 0.244 247 I C 2.226 178.313 176.117 -0.051 0.000 1.075 247 I CA 1.910 63.169 61.300 -0.068 0.000 1.332 247 I CB -0.425 37.404 38.000 -0.285 0.000 1.033 247 I HN 0.442 nan 8.210 nan 0.000 0.410 248 Y N 1.231 121.473 120.300 -0.097 0.000 2.128 248 Y HA -0.350 4.200 4.550 -0.000 0.000 0.284 248 Y C 2.679 178.589 175.900 0.017 0.000 1.154 248 Y CA 1.929 59.999 58.100 -0.050 0.000 1.149 248 Y CB -0.181 38.255 38.460 -0.040 0.000 0.976 248 Y HN 0.104 nan 8.280 nan 0.000 0.505 249 Q N 0.393 120.313 119.800 0.200 0.000 2.172 249 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 249 Q C 2.149 178.189 176.000 0.066 0.000 0.964 249 Q CA 1.516 57.396 55.803 0.128 0.000 0.855 249 Q CB -0.375 28.439 28.738 0.128 0.000 0.918 249 Q HN 0.639 nan 8.270 nan 0.000 0.444 250 L N -1.127 120.132 121.223 0.061 0.000 2.042 250 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 250 L C 2.156 179.041 176.870 0.025 0.000 1.076 250 L CA 1.416 56.296 54.840 0.068 0.000 0.749 250 L CB -0.879 41.251 42.059 0.118 0.000 0.893 250 L HN 0.399 nan 8.230 nan 0.000 0.432 251 G N -1.501 107.274 108.800 -0.042 0.000 2.394 251 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.214 251 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.214 251 G C 1.471 176.321 174.900 -0.084 0.000 1.176 251 G CA 0.609 45.665 45.100 -0.072 0.000 0.786 251 G HN 0.321 nan 8.290 nan 0.000 0.533 252 Y N 1.087 121.223 120.300 -0.274 0.000 2.133 252 Y HA -0.070 4.480 4.550 -0.000 0.000 0.287 252 Y C 2.885 178.626 175.900 -0.265 0.000 1.134 252 Y CA 2.168 60.117 58.100 -0.250 0.000 1.133 252 Y CB 0.000 38.295 38.460 -0.275 0.000 0.987 252 Y HN 0.246 nan 8.280 nan 0.000 0.502 253 E N 0.204 120.436 120.200 0.054 0.000 2.110 253 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 253 E C 2.208 178.706 176.600 -0.169 0.000 0.988 253 E CA 1.240 57.600 56.400 -0.067 0.000 0.804 253 E CB -0.469 29.239 29.700 0.013 0.000 0.745 253 E HN 0.551 nan 8.360 nan 0.000 0.458 254 A N 0.674 123.432 122.820 -0.104 0.000 1.883 254 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 254 A C 2.414 179.898 177.584 -0.168 0.000 1.186 254 A CA 2.197 54.182 52.037 -0.085 0.000 0.624 254 A CB -1.063 17.937 19.000 -0.000 0.000 0.822 254 A HN 0.346 nan 8.150 nan 0.000 0.444 255 A N -0.447 122.237 122.820 -0.226 0.000 1.902 255 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 255 A C 2.150 179.436 177.584 -0.497 0.000 1.181 255 A CA 2.038 53.922 52.037 -0.256 0.000 0.623 255 A CB -0.466 18.446 19.000 -0.146 0.000 0.818 255 A HN 0.567 nan 8.150 nan 0.000 0.443 256 K N -0.353 119.444 120.400 -1.003 0.000 2.097 256 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 256 K C 2.086 178.382 176.600 -0.508 0.000 1.049 256 K CA 1.149 56.652 56.287 -1.307 0.000 0.933 256 K CB -0.286 31.378 32.500 -1.394 0.000 0.717 256 K HN 0.381 nan 8.250 nan 0.000 0.442 257 A N 1.076 123.685 122.820 -0.352 0.000 1.929 257 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 257 A C 1.976 179.453 177.584 -0.178 0.000 1.176 257 A CA 1.017 52.927 52.037 -0.213 0.000 0.628 257 A CB -0.441 18.460 19.000 -0.165 0.000 0.816 257 A HN 0.367 nan 8.150 nan 0.000 0.444 258 L N -0.205 120.911 121.223 -0.178 0.000 2.044 258 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 258 L C 2.329 179.102 176.870 -0.162 0.000 1.075 258 L CA 1.784 56.540 54.840 -0.140 0.000 0.747 258 L CB -0.557 41.444 42.059 -0.096 0.000 0.903 258 L HN 0.122 nan 8.230 nan 0.000 0.435 259 V N 0.111 119.902 119.914 -0.204 0.000 2.407 259 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 259 V C 2.334 178.367 176.094 -0.101 0.000 1.055 259 V CA 1.917 64.082 62.300 -0.225 0.000 1.049 259 V CB -0.743 30.943 31.823 -0.229 0.000 0.662 259 V HN 0.589 nan 8.190 nan 0.000 0.455 260 D N 0.234 120.581 120.400 -0.089 0.000 2.084 260 D HA -0.249 4.391 4.640 -0.000 0.000 0.194 260 D C 2.210 178.468 176.300 -0.069 0.000 0.990 260 D CA 1.789 55.753 54.000 -0.059 0.000 0.826 260 D CB -0.185 40.571 40.800 -0.073 0.000 0.971 260 D HN 0.344 nan 8.370 nan 0.000 0.453 261 K N -0.434 119.908 120.400 -0.097 0.000 2.063 261 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 261 K C 1.984 178.526 176.600 -0.096 0.000 1.048 261 K CA 1.303 57.528 56.287 -0.103 0.000 0.928 261 K CB -0.113 32.308 32.500 -0.131 0.000 0.713 261 K HN 0.058 nan 8.250 nan 0.000 0.442 262 V N 1.279 121.136 119.914 -0.095 0.000 2.283 262 V HA -0.190 3.930 4.120 -0.000 0.000 0.243 262 V C 1.983 178.058 176.094 -0.032 0.000 1.039 262 V CA 1.902 64.155 62.300 -0.079 0.000 1.016 262 V CB -0.360 31.427 31.823 -0.060 0.000 0.650 262 V HN 0.383 nan 8.190 nan 0.000 0.449 263 E N 0.363 120.563 120.200 -0.001 0.000 2.072 263 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 263 E C 2.068 178.667 176.600 -0.002 0.000 0.985 263 E CA 1.448 57.860 56.400 0.021 0.000 0.801 263 E CB -0.243 29.491 29.700 0.058 0.000 0.750 263 E HN 0.545 nan 8.360 nan 0.000 0.452 264 N N 0.257 118.947 118.700 -0.016 0.000 2.142 264 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 264 N C 1.096 176.589 175.510 -0.028 0.000 1.023 264 N CA 1.512 54.550 53.050 -0.021 0.000 0.852 264 N CB -0.063 38.410 38.487 -0.023 0.000 0.998 264 N HN 0.241 nan 8.380 nan 0.000 0.424 265 A N -1.063 121.733 122.820 -0.041 0.000 3.384 265 A HA -0.212 4.108 4.320 -0.000 0.000 0.260 265 A C -0.097 177.460 177.584 -0.045 0.000 1.168 265 A CA 0.992 53.000 52.037 -0.049 0.000 1.253 265 A CB -1.863 17.114 19.000 -0.039 0.000 1.122 265 A HN 0.359 nan 8.150 nan 0.000 0.934 266 E N 0.004 120.181 120.200 -0.040 0.000 2.224 266 E HA 0.672 5.022 4.350 -0.000 0.000 0.265 266 E C -0.903 175.671 176.600 -0.042 0.000 0.878 266 E CA -0.194 56.184 56.400 -0.037 0.000 0.759 266 E CB 1.853 31.536 29.700 -0.028 0.000 1.164 266 E HN 0.327 nan 8.360 nan 0.000 0.414 267 S N 0.743 116.415 115.700 -0.047 0.000 2.579 267 S HA 0.528 4.998 4.470 -0.000 0.000 0.272 267 S C -0.874 173.694 174.600 -0.052 0.000 1.141 267 S CA -0.770 57.397 58.200 -0.054 0.000 0.843 267 S CB 2.062 65.219 63.200 -0.071 0.000 1.122 267 S HN 0.460 nan 8.310 nan 0.000 0.468 268 T N 1.250 115.771 114.554 -0.056 0.000 2.855 268 T HA 0.751 5.101 4.350 -0.000 0.000 0.281 268 T C -0.298 174.360 174.700 -0.070 0.000 1.007 268 T CA -0.705 61.363 62.100 -0.053 0.000 1.009 268 T CB 1.572 70.412 68.868 -0.047 0.000 0.983 268 T HN 0.721 nan 8.240 nan 0.000 0.455 269 A N 3.483 126.263 122.820 -0.068 0.000 2.309 269 A HA 0.607 4.927 4.320 -0.000 0.000 0.290 269 A C 0.328 177.858 177.584 -0.089 0.000 1.206 269 A CA -0.721 51.266 52.037 -0.083 0.000 0.850 269 A CB 0.067 19.027 19.000 -0.066 0.000 1.118 269 A HN 0.891 nan 8.150 nan 0.000 0.523 270 K N 0.698 121.022 120.400 -0.126 0.000 2.346 270 K HA 0.751 5.071 4.320 -0.000 0.000 0.238 270 K C -0.831 175.598 176.600 -0.284 0.000 1.039 270 K CA -0.790 55.403 56.287 -0.158 0.000 0.861 270 K CB 1.525 33.945 32.500 -0.134 0.000 1.278 270 K HN 0.592 nan 8.250 nan 0.000 0.460 271 C N 1.359 120.444 119.300 -0.358 0.000 2.417 271 C HA 0.683 5.143 4.460 -0.000 0.000 0.324 271 C C -0.675 174.107 174.990 -0.346 0.000 1.240 271 C CA -0.692 57.940 59.018 -0.644 0.000 1.632 271 C CB -0.379 26.900 27.740 -0.768 0.000 2.241 271 C HN 0.779 nan 8.230 nan 0.000 0.499 272 I N 6.715 127.109 120.570 -0.292 0.000 2.382 272 I HA 0.398 4.568 4.170 -0.000 0.000 0.286 272 I C -0.577 175.513 176.117 -0.044 0.000 1.002 272 I CA -0.420 60.806 61.300 -0.124 0.000 1.135 272 I CB 1.350 39.295 38.000 -0.092 0.000 1.288 272 I HN 0.459 nan 8.210 nan 0.000 0.448 273 I N 7.181 127.748 120.570 -0.005 0.000 2.330 273 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 273 I C 0.031 176.188 176.117 0.066 0.000 1.001 273 I CA -0.608 60.725 61.300 0.056 0.000 1.193 273 I CB 1.176 39.219 38.000 0.071 0.000 1.345 273 I HN 0.362 nan 8.210 nan 0.000 0.461 274 I N 9.320 129.946 120.570 0.093 0.000 2.365 274 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 274 I C -1.976 174.212 176.117 0.118 0.000 1.004 274 I CA -1.992 59.362 61.300 0.090 0.000 1.311 274 I CB 0.796 38.855 38.000 0.099 0.000 1.401 274 I HN 0.326 nan 8.210 nan 0.000 0.491 275 P HA 0.130 nan 4.420 nan 0.000 0.271 275 P C -1.033 176.320 177.300 0.089 0.000 1.218 275 P CA 0.086 63.211 63.100 0.042 0.000 0.780 275 P CB 0.321 32.004 31.700 -0.028 0.000 0.901 276 H N 0.776 119.881 119.070 0.059 0.000 2.676 276 H HA 0.654 5.210 4.556 -0.000 0.000 0.352 276 H C -0.869 174.470 175.328 0.018 0.000 1.193 276 H CA -0.969 55.113 56.048 0.057 0.000 1.243 276 H CB 1.867 31.686 29.762 0.096 0.000 1.751 276 H HN 0.275 nan 8.280 nan 0.000 0.567 277 K N 1.765 122.202 120.400 0.061 0.000 2.553 277 K HA 0.187 4.507 4.320 -0.000 0.000 0.250 277 K C -1.447 175.150 176.600 -0.006 0.000 0.953 277 K CA -0.942 55.327 56.287 -0.030 0.000 0.800 277 K CB 2.485 34.955 32.500 -0.050 0.000 1.243 277 K HN 0.426 nan 8.250 nan 0.000 0.435 278 L N 6.026 127.228 121.223 -0.034 0.000 2.385 278 L HA 0.301 4.641 4.340 -0.000 0.000 0.281 278 L C -1.198 175.589 176.870 -0.138 0.000 1.106 278 L CA 0.187 54.962 54.840 -0.109 0.000 0.856 278 L CB 0.143 42.117 42.059 -0.142 0.000 1.186 278 L HN 0.480 nan 8.230 nan 0.000 0.453 279 L N 6.511 127.661 121.223 -0.122 0.000 2.265 279 L HA 0.421 4.761 4.340 -0.000 0.000 0.289 279 L C 0.076 176.879 176.870 -0.112 0.000 1.033 279 L CA -0.593 54.184 54.840 -0.105 0.000 0.814 279 L CB 0.522 42.538 42.059 -0.071 0.000 1.203 279 L HN 0.551 nan 8.230 nan 0.000 0.423 280 K N 5.001 125.324 120.400 -0.129 0.000 2.262 280 K HA 0.424 4.744 4.320 -0.000 0.000 0.282 280 K C -0.196 176.384 176.600 -0.033 0.000 1.066 280 K CA -0.615 55.616 56.287 -0.093 0.000 0.901 280 K CB 1.712 34.123 32.500 -0.148 0.000 1.089 280 K HN 0.600 nan 8.250 nan 0.000 0.476 281 R N 1.989 122.484 120.500 -0.008 0.000 1.752 281 R HA 0.089 4.429 4.340 -0.000 0.000 0.123 281 R C 0.927 177.240 176.300 0.022 0.000 1.996 281 R CA -0.164 55.936 56.100 0.000 0.000 1.800 281 R CB -0.099 30.197 30.300 -0.007 0.000 1.356 281 R HN 0.490 nan 8.270 nan 0.000 0.507 282 Q N 0.625 120.437 119.800 0.020 0.000 2.198 282 Q HA 0.099 4.439 4.340 -0.000 0.000 0.209 282 Q C 0.242 176.261 176.000 0.031 0.000 0.848 282 Q CA 0.207 56.027 55.803 0.028 0.000 0.974 282 Q CB 1.130 29.881 28.738 0.020 0.000 1.115 282 Q HN 0.533 nan 8.270 nan 0.000 0.494 283 T N -3.141 111.431 114.554 0.031 0.000 3.145 283 T HA 0.292 4.641 4.350 -0.000 0.000 0.255 283 T C 0.339 175.051 174.700 0.020 0.000 1.039 283 T CA -0.366 61.745 62.100 0.018 0.000 0.928 283 T CB -0.115 68.752 68.868 -0.002 0.000 1.029 283 T HN 0.051 nan 8.240 nan 0.000 0.554 284 C N 1.248 120.581 119.300 0.054 0.000 2.498 284 C HA 0.779 5.239 4.460 -0.000 0.000 0.316 284 C C -0.106 174.929 174.990 0.074 0.000 1.209 284 C CA -0.826 58.224 59.018 0.052 0.000 1.518 284 C CB 1.571 29.367 27.740 0.093 0.000 2.147 284 C HN 0.613 nan 8.230 nan 0.000 0.483 285 E N 0.222 120.472 120.200 0.083 0.000 2.392 285 E HA 0.581 4.931 4.350 -0.000 0.000 0.269 285 E C -0.112 176.540 176.600 0.087 0.000 0.924 285 E CA -0.463 55.993 56.400 0.093 0.000 0.784 285 E CB 1.945 31.703 29.700 0.097 0.000 1.292 285 E HN 0.868 nan 8.360 nan 0.000 0.447 286 G N 0.157 108.993 108.800 0.059 0.000 2.491 286 G HA2 0.015 3.975 3.960 -0.000 0.000 0.242 286 G HA3 0.015 3.975 3.960 -0.000 0.000 0.242 286 G C -0.166 174.673 174.900 -0.102 0.000 1.266 286 G CA 0.213 45.306 45.100 -0.012 0.000 0.844 286 G HN 0.596 nan 8.290 nan 0.000 0.571 287 H N -0.156 118.560 119.070 -0.589 0.000 2.592 287 H HA 0.228 4.783 4.556 -0.000 0.000 0.279 287 H C 0.360 175.470 175.328 -0.362 0.000 1.089 287 H CA -0.272 55.440 56.048 -0.560 0.000 1.150 287 H CB -0.054 29.163 29.762 -0.909 0.000 1.575 287 H HN 0.684 nan 8.280 nan 0.000 0.547 288 H N 0.000 118.981 119.070 -0.148 0.000 2.539 288 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 288 H CA 0.000 55.970 56.048 -0.131 0.000 1.023 288 H CB 0.000 29.723 29.762 -0.066 0.000 1.292 288 H HN 0.000 nan 8.280 nan 0.000 0.496