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 3gh4_1_A DATA FIRST_RESID -16 DATA SEQUENCE HHHHSSGLVP RGSHMASMXX XXXXXXXXXX SQPSILPKPV SYTVGSGQFV DATA SEQUENCE LTKNASIFVA GNNVGETDEL FNIGQALAKK LNASTGYTIS VVKSNQPTAG DATA SEQUENCE SIYLTTVGGN AALGNEGYDL ITTSNQVTLT ANKPEGVFRG NQTLLQLLPA DATA SEQUENCE GIEKNTVVSG VQWVIPHSNI SDKPEYEYRG LMLDVARHFF TVDEVKRQID DATA SEQUENCE LASQYKINKF HMHLSDDQGW RIEIKSWPDL IEIGSKGQVG GGPGGYYTQE DATA SEQUENCE QFKDIVSYAA ERYIEVIPEI DMPGHTNAAL ASYGELNPDG KRKAMRTDTA DATA SEQUENCE VGYSTLMPRA EITYQFVEDV ISELAAISPS PYIHLGGDES NATSAADYDY DATA SEQUENCE FFGRVTAIAN SYGKKVVGWD PSDTSSGATS DSVLQNWTcS ASTGTAAKAK DATA SEQUENCE GMKVIVSPAN AYLDMKYYSD SPIGLQWRGF VNTNRAYNWD PTDcIKGANI DATA SEQUENCE YGVESTLWTE TFVTQDHLDY MLYPKLLSNA EVGWTARGDR NWDDFKERLI DATA SEQUENCE EHTPRLQNKG IKFFADPIV 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 -16 H HA 0.000 nan 4.556 nan 0.000 0.296 -16 H C 0.000 174.913 175.328 -0.692 0.000 0.993 -16 H CA 0.000 55.842 56.048 -0.343 0.000 1.023 -16 H CB 0.000 29.667 29.762 -0.158 0.000 1.292 -15 H N 1.936 120.829 119.070 -0.295 0.000 2.469 -15 H HA 0.399 4.955 4.556 0.000 0.000 0.342 -15 H C -0.106 174.944 175.328 -0.463 0.000 1.115 -15 H CA -0.391 55.478 56.048 -0.298 0.000 1.204 -15 H CB 1.790 31.508 29.762 -0.072 0.000 1.492 -15 H HN 0.491 nan 8.280 nan 0.000 0.499 -14 H N 1.799 121.021 119.070 0.252 0.000 2.865 -14 H HA 0.300 4.857 4.556 0.000 0.000 0.372 -14 H C -0.023 175.458 175.328 0.255 0.000 1.173 -14 H CA -0.620 55.548 56.048 0.201 0.000 1.147 -14 H CB 2.893 32.717 29.762 0.104 0.000 1.805 -14 H HN 0.806 nan 8.280 nan 0.000 0.553 -13 H N -1.217 117.997 119.070 0.240 0.000 3.017 -13 H HA 0.410 4.966 4.556 0.000 0.000 0.346 -13 H C -1.111 174.317 175.328 0.167 0.000 1.286 -13 H CA -0.773 55.380 56.048 0.174 0.000 1.120 -13 H CB 1.335 31.182 29.762 0.142 0.000 1.860 -13 H HN 0.609 nan 8.280 nan 0.000 0.542 -12 S N 0.797 116.587 115.700 0.150 0.000 2.690 -12 S HA 0.484 4.954 4.470 0.000 0.000 0.291 -12 S C -0.137 174.615 174.600 0.254 0.000 1.138 -12 S CA -0.888 57.377 58.200 0.108 0.000 1.013 -12 S CB 1.591 64.842 63.200 0.086 0.000 1.053 -12 S HN 0.584 nan 8.310 nan 0.000 0.539 -11 S N 0.627 116.456 115.700 0.214 0.000 2.545 -11 S HA 0.638 5.108 4.470 0.000 0.000 0.275 -11 S C 0.628 175.354 174.600 0.210 0.000 1.299 -11 S CA -0.352 58.027 58.200 0.298 0.000 1.048 -11 S CB 0.641 64.090 63.200 0.415 0.000 0.938 -11 S HN 0.958 nan 8.310 nan 0.000 0.496 -10 G N 1.628 110.555 108.800 0.212 0.000 2.642 -10 G HA2 0.594 4.554 3.960 0.000 0.000 0.291 -10 G HA3 0.594 4.554 3.960 0.000 0.000 0.291 -10 G C -0.445 174.552 174.900 0.162 0.000 1.345 -10 G CA -0.921 44.273 45.100 0.158 0.000 1.043 -10 G HN 0.634 nan 8.290 nan 0.000 0.528 -9 L N -0.050 121.241 121.223 0.113 0.000 2.467 -9 L HA 0.145 4.485 4.340 0.000 0.000 0.270 -9 L C 0.340 177.248 176.870 0.064 0.000 1.205 -9 L CA -0.516 54.373 54.840 0.082 0.000 0.828 -9 L CB 0.970 43.034 42.059 0.008 0.000 1.101 -9 L HN 0.042 nan 8.230 nan 0.000 0.479 -8 V N 2.965 122.899 119.914 0.033 0.000 2.508 -8 V HA 0.101 4.221 4.120 0.000 0.000 0.281 -8 V C -1.892 174.163 176.094 -0.063 0.000 1.041 -8 V CA -1.280 61.006 62.300 -0.023 0.000 1.016 -8 V CB 0.579 32.298 31.823 -0.174 0.000 0.984 -8 V HN 0.645 nan 8.190 nan 0.000 0.478 -7 P HA 0.152 nan 4.420 nan 0.000 0.264 -7 P C 0.373 177.628 177.300 -0.077 0.000 1.193 -7 P CA 0.039 63.115 63.100 -0.041 0.000 0.763 -7 P CB 0.230 31.921 31.700 -0.015 0.000 0.810 -6 R N 0.650 121.111 120.500 -0.065 0.000 3.919 -6 R HA -0.124 4.216 4.340 0.000 0.000 0.412 -6 R C 0.737 176.979 176.300 -0.095 0.000 1.102 -6 R CA 1.115 57.174 56.100 -0.067 0.000 1.082 -6 R CB -2.675 27.591 30.300 -0.056 0.000 1.671 -6 R HN 0.991 nan 8.270 nan 0.000 0.540 -5 G N -0.569 108.159 108.800 -0.120 0.000 2.541 -5 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 -5 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 -5 G C -0.433 174.348 174.900 -0.198 0.000 1.286 -5 G CA -0.010 45.011 45.100 -0.131 0.000 0.894 -5 G HN 0.510 nan 8.290 nan 0.000 0.575 -4 S N -0.992 114.608 115.700 -0.167 0.000 2.552 -4 S HA 0.186 4.656 4.470 0.000 0.000 0.289 -4 S C 1.537 176.043 174.600 -0.156 0.000 1.304 -4 S CA 0.872 58.974 58.200 -0.163 0.000 1.063 -4 S CB 0.151 63.254 63.200 -0.162 0.000 0.848 -4 S HN 0.703 nan 8.310 nan 0.000 0.499 -3 H N 3.675 122.725 119.070 -0.033 0.000 2.521 -3 H HA 0.073 4.629 4.556 0.000 0.000 0.286 -3 H C 1.535 176.843 175.328 -0.033 0.000 1.034 -3 H CA 1.527 57.555 56.048 -0.034 0.000 1.278 -3 H CB -0.045 29.691 29.762 -0.045 0.000 1.386 -3 H HN 0.575 nan 8.280 nan 0.000 0.567 -2 M N -0.318 119.325 119.600 0.071 0.000 2.659 -2 M HA 0.108 4.589 4.480 0.000 0.000 0.243 -2 M C 1.720 178.093 176.300 0.122 0.000 1.111 -2 M CA 0.442 55.784 55.300 0.070 0.000 1.070 -2 M CB 0.480 33.115 32.600 0.058 0.000 1.525 -2 M HN 0.396 nan 8.290 nan 0.000 0.517 -1 A N -0.224 122.625 122.820 0.049 0.000 1.988 -1 A HA 0.033 4.353 4.320 0.000 0.000 0.201 -1 A C 2.147 179.747 177.584 0.026 0.000 1.410 -1 A CA 0.789 52.844 52.037 0.030 0.000 0.832 -1 A CB -0.372 18.617 19.000 -0.019 0.000 0.981 -1 A HN 0.425 nan 8.150 nan 0.000 0.492 0 S N 0.332 116.043 115.700 0.019 0.000 2.414 0 S HA 0.040 4.510 4.470 0.000 0.000 0.227 0 S C 1.286 175.912 174.600 0.042 0.000 1.022 0 S CA 0.914 59.128 58.200 0.023 0.000 0.958 0 S CB -0.889 62.317 63.200 0.009 0.000 0.797 0 S HN 0.624 nan 8.310 nan 0.000 0.493 15 Q N 2.241 122.067 119.800 0.044 0.000 2.798 15 Q HA 0.402 4.743 4.340 0.000 0.000 0.250 15 Q C -2.957 173.067 176.000 0.041 0.000 1.006 15 Q CA -1.970 53.858 55.803 0.043 0.000 0.759 15 Q CB 1.077 29.823 28.738 0.014 0.000 1.201 15 Q HN 0.180 nan 8.270 nan 0.000 0.486 16 P HA 0.016 nan 4.420 nan 0.000 0.268 16 P C -0.867 176.433 177.300 -0.000 0.000 1.208 16 P CA -0.050 63.063 63.100 0.023 0.000 0.777 16 P CB 0.983 32.695 31.700 0.020 0.000 0.875 17 S N 1.684 117.376 115.700 -0.013 0.000 2.158 17 S HA 0.393 4.863 4.470 0.000 0.000 0.160 17 S C -0.427 174.193 174.600 0.033 0.000 1.693 17 S CA -0.598 57.626 58.200 0.040 0.000 1.251 17 S CB -0.899 62.383 63.200 0.136 0.000 1.153 17 S HN 0.220 nan 8.310 nan 0.000 0.439 18 I N 3.881 124.395 120.570 -0.093 0.000 2.337 18 I HA 0.370 4.540 4.170 0.000 0.000 0.291 18 I C -0.851 175.210 176.117 -0.092 0.000 1.046 18 I CA -0.329 60.890 61.300 -0.134 0.000 1.324 18 I CB 0.788 38.635 38.000 -0.255 0.000 1.409 18 I HN 0.306 nan 8.210 nan 0.000 0.494 19 L N 8.968 130.144 121.223 -0.077 0.000 2.470 19 L HA 0.515 4.855 4.340 0.000 0.000 0.268 19 L C -2.428 174.452 176.870 0.017 0.000 0.964 19 L CA -1.330 53.498 54.840 -0.020 0.000 0.839 19 L CB 2.001 43.983 42.059 -0.128 0.000 1.276 19 L HN 0.293 nan 8.230 nan 0.000 0.403 20 P HA 0.093 nan 4.420 nan 0.000 0.272 20 P C -0.920 176.393 177.300 0.021 0.000 1.240 20 P CA -0.599 62.525 63.100 0.040 0.000 0.791 20 P CB 0.519 32.234 31.700 0.026 0.000 0.978 21 K N 2.925 123.416 120.400 0.152 0.000 2.447 21 K HA 0.104 4.425 4.320 0.000 0.000 0.281 21 K C -2.025 174.689 176.600 0.190 0.000 1.031 21 K CA -1.256 55.116 56.287 0.142 0.000 1.019 21 K CB -0.282 32.329 32.500 0.185 0.000 0.918 21 K HN 0.325 nan 8.250 nan 0.000 0.476 22 P HA -0.009 nan 4.420 nan 0.000 0.276 22 P C 0.758 178.163 177.300 0.175 0.000 1.261 22 P CA -0.428 62.794 63.100 0.204 0.000 0.800 22 P CB 0.868 32.628 31.700 0.100 0.000 1.066 23 V N -0.085 119.914 119.914 0.142 0.000 2.332 23 V HA -0.150 3.970 4.120 0.000 0.000 0.248 23 V C 1.370 177.500 176.094 0.061 0.000 1.055 23 V CA 2.582 64.920 62.300 0.063 0.000 1.038 23 V CB -0.950 30.869 31.823 -0.007 0.000 0.651 23 V HN 0.878 nan 8.190 nan 0.000 0.450 24 S N -1.539 114.203 115.700 0.071 0.000 2.536 24 S HA 0.641 5.112 4.470 0.000 0.000 0.271 24 S C -1.464 173.243 174.600 0.178 0.000 1.134 24 S CA -0.633 57.622 58.200 0.092 0.000 0.897 24 S CB 2.367 65.595 63.200 0.045 0.000 1.094 24 S HN 0.264 nan 8.310 nan 0.000 0.473 25 Y N 1.883 122.194 120.300 0.018 0.000 2.323 25 Y HA 0.581 5.132 4.550 0.001 0.000 0.322 25 Y C -0.895 175.019 175.900 0.023 0.000 1.133 25 Y CA -0.255 57.858 58.100 0.022 0.000 1.093 25 Y CB 1.507 39.984 38.460 0.029 0.000 1.203 25 Y HN 1.154 nan 8.280 nan 0.000 0.427 26 T N 2.663 117.096 114.554 -0.201 0.000 2.907 26 T HA 0.858 5.209 4.350 0.000 0.000 0.292 26 T C -1.522 172.990 174.700 -0.313 0.000 1.043 26 T CA -0.857 61.079 62.100 -0.273 0.000 1.003 26 T CB 1.767 70.581 68.868 -0.089 0.000 1.084 26 T HN 0.420 nan 8.240 nan 0.000 0.483 27 V N 1.340 121.096 119.914 -0.262 0.000 2.604 27 V HA 0.825 4.945 4.120 0.000 0.000 0.305 27 V C 0.747 176.836 176.094 -0.007 0.000 1.043 27 V CA -0.371 61.851 62.300 -0.130 0.000 0.888 27 V CB 1.698 33.411 31.823 -0.183 0.000 0.995 27 V HN 1.313 nan 8.190 nan 0.000 0.429 28 G N 2.101 110.972 108.800 0.119 0.000 3.016 28 G HA2 0.648 4.609 3.960 0.000 0.000 0.270 28 G HA3 0.648 4.609 3.960 0.000 0.000 0.270 28 G C -0.185 174.695 174.900 -0.033 0.000 1.352 28 G CA -0.255 44.857 45.100 0.019 0.000 1.060 28 G HN 0.866 nan 8.290 nan 0.000 0.538 29 S N -1.353 114.261 115.700 -0.144 0.000 2.584 29 S HA 0.696 5.166 4.470 0.000 0.000 0.273 29 S C 0.574 175.133 174.600 -0.068 0.000 1.311 29 S CA 0.482 58.631 58.200 -0.085 0.000 1.034 29 S CB 0.883 64.031 63.200 -0.087 0.000 0.939 29 S HN 2.553 nan 8.310 nan 0.000 0.513 30 G N 1.099 109.905 108.800 0.010 0.000 2.655 30 G HA2 0.227 4.187 3.960 0.000 0.000 0.680 30 G HA3 0.227 4.187 3.960 0.000 0.000 0.680 30 G C -1.052 173.926 174.900 0.129 0.000 1.302 30 G CA -0.270 44.864 45.100 0.056 0.000 0.872 30 G HN 1.636 nan 8.290 nan 0.000 0.540 31 Q N -1.731 118.154 119.800 0.141 0.000 2.472 31 Q HA 0.697 5.037 4.340 0.000 0.000 0.281 31 Q C -1.457 174.663 176.000 0.200 0.000 0.997 31 Q CA -1.161 54.745 55.803 0.173 0.000 0.828 31 Q CB 1.771 30.582 28.738 0.123 0.000 1.443 31 Q HN 1.446 nan 8.270 nan 0.000 0.390 32 F N 1.654 121.650 119.950 0.078 0.000 2.399 32 F HA 0.666 5.194 4.527 0.000 0.000 0.334 32 F C -1.265 174.584 175.800 0.081 0.000 1.097 32 F CA -0.622 57.420 58.000 0.070 0.000 1.076 32 F CB 1.602 40.638 39.000 0.060 0.000 1.162 32 F HN 0.403 nan 8.300 nan 0.000 0.495 33 V N 7.274 126.833 119.914 -0.592 0.000 2.409 33 V HA 0.274 4.395 4.120 0.000 0.000 0.291 33 V C -0.655 175.090 176.094 -0.582 0.000 1.020 33 V CA -0.887 61.206 62.300 -0.344 0.000 0.848 33 V CB 1.327 33.042 31.823 -0.181 0.000 0.990 33 V HN 0.693 nan 8.190 nan 0.000 0.430 34 L N 6.485 127.688 121.223 -0.034 0.000 2.315 34 L HA 0.561 4.901 4.340 0.000 0.000 0.283 34 L C 0.653 177.670 176.870 0.245 0.000 1.089 34 L CA 0.900 55.850 54.840 0.183 0.000 0.833 34 L CB 0.915 43.221 42.059 0.411 0.000 1.170 34 L HN 0.954 nan 8.230 nan 0.000 0.442 35 T N 0.785 115.366 114.554 0.045 0.000 2.938 35 T HA 0.383 4.733 4.350 0.000 0.000 0.285 35 T C 0.911 175.258 174.700 -0.588 0.000 1.028 35 T CA -0.250 61.777 62.100 -0.122 0.000 1.005 35 T CB 1.087 69.869 68.868 -0.143 0.000 1.157 35 T HN 0.676 nan 8.240 nan 0.000 0.550 36 K N 0.443 120.237 120.400 -1.009 0.000 2.360 36 K HA -0.032 4.289 4.320 0.000 0.000 0.201 36 K C 1.069 177.401 176.600 -0.447 0.000 1.046 36 K CA 1.003 56.586 56.287 -1.173 0.000 0.945 36 K CB -0.304 31.758 32.500 -0.730 0.000 0.750 36 K HN 0.376 nan 8.250 nan 0.000 0.464 37 N N 1.025 119.562 118.700 -0.272 0.000 2.336 37 N HA 0.079 4.820 4.740 0.000 0.000 0.189 37 N C -0.005 175.480 175.510 -0.042 0.000 1.113 37 N CA 0.366 53.345 53.050 -0.118 0.000 0.858 37 N CB 0.489 38.926 38.487 -0.083 0.000 0.970 37 N HN 0.299 nan 8.380 nan 0.000 0.471 38 A N 0.661 123.461 122.820 -0.034 0.000 2.462 38 A HA 0.400 4.720 4.320 0.000 0.000 0.243 38 A C 0.408 178.049 177.584 0.096 0.000 1.076 38 A CA 0.213 52.298 52.037 0.080 0.000 0.773 38 A CB 0.384 19.468 19.000 0.140 0.000 1.010 38 A HN 0.095 nan 8.150 nan 0.000 0.493 39 S N 0.292 116.092 115.700 0.166 0.000 2.638 39 S HA 0.645 5.115 4.470 0.000 0.000 0.302 39 S C -0.480 174.235 174.600 0.191 0.000 1.096 39 S CA -0.370 57.898 58.200 0.114 0.000 0.953 39 S CB 1.242 64.463 63.200 0.033 0.000 1.107 39 S HN 0.548 nan 8.310 nan 0.000 0.503 40 I N 2.340 122.955 120.570 0.076 0.000 2.312 40 I HA 0.354 4.524 4.170 0.000 0.000 0.290 40 I C -1.204 174.981 176.117 0.112 0.000 1.008 40 I CA -0.258 61.117 61.300 0.126 0.000 1.226 40 I CB 0.587 38.596 38.000 0.015 0.000 1.371 40 I HN 0.413 nan 8.210 nan 0.000 0.468 41 F N 6.295 126.334 119.950 0.148 0.000 2.404 41 F HA 0.525 5.052 4.527 0.001 0.000 0.339 41 F C 0.263 176.229 175.800 0.277 0.000 1.105 41 F CA -0.654 57.477 58.000 0.220 0.000 1.087 41 F CB 1.692 40.824 39.000 0.220 0.000 1.143 41 F HN 0.133 nan 8.300 nan 0.000 0.491 42 V N 0.541 120.671 119.914 0.361 0.000 2.735 42 V HA 0.991 5.111 4.120 0.000 0.000 0.310 42 V C -0.974 175.273 176.094 0.254 0.000 1.061 42 V CA -1.028 61.413 62.300 0.237 0.000 0.913 42 V CB 1.341 33.263 31.823 0.166 0.000 1.005 42 V HN 1.017 nan 8.190 nan 0.000 0.428 43 A N 2.904 125.814 122.820 0.149 0.000 2.466 43 A HA 0.933 5.253 4.320 0.000 0.000 0.284 43 A C -0.052 177.565 177.584 0.056 0.000 1.049 43 A CA 0.094 52.223 52.037 0.153 0.000 0.760 43 A CB 1.095 20.269 19.000 0.290 0.000 1.274 43 A HN 1.861 nan 8.150 nan 0.000 0.412 44 G N 0.204 109.040 108.800 0.060 0.000 2.705 44 G HA2 0.457 4.418 3.960 0.000 0.000 0.299 44 G HA3 0.457 4.418 3.960 0.000 0.000 0.299 44 G C 0.216 175.140 174.900 0.039 0.000 1.315 44 G CA -0.576 44.545 45.100 0.036 0.000 1.045 44 G HN 0.635 nan 8.290 nan 0.000 0.517 45 N N -0.163 118.555 118.700 0.029 0.000 2.457 45 N HA 0.048 4.789 4.740 0.000 0.000 0.180 45 N C 0.423 175.950 175.510 0.028 0.000 1.050 45 N CA 0.544 53.611 53.050 0.028 0.000 0.906 45 N CB 0.093 38.593 38.487 0.022 0.000 0.968 45 N HN 0.628 nan 8.380 nan 0.000 0.445 46 N N -1.998 116.719 118.700 0.028 0.000 2.934 46 N HA 0.093 4.833 4.740 0.000 0.000 0.253 46 N C 0.676 176.200 175.510 0.024 0.000 1.466 46 N CA -0.497 52.568 53.050 0.024 0.000 0.858 46 N CB 1.571 40.069 38.487 0.019 0.000 1.459 46 N HN -0.160 nan 8.380 nan 0.000 0.532 47 V N -2.355 117.569 119.914 0.016 0.000 2.407 47 V HA -0.005 4.116 4.120 0.000 0.000 0.248 47 V C 2.158 178.258 176.094 0.010 0.000 1.055 47 V CA 2.203 64.509 62.300 0.009 0.000 1.049 47 V CB -1.351 30.470 31.823 -0.004 0.000 0.662 47 V HN 0.829 nan 8.190 nan 0.000 0.455 48 G N -0.256 108.553 108.800 0.014 0.000 2.418 48 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 48 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 48 G C 1.541 176.462 174.900 0.034 0.000 1.158 48 G CA 0.917 46.028 45.100 0.019 0.000 0.771 48 G HN 0.638 nan 8.290 nan 0.000 0.545 49 E N -0.192 120.029 120.200 0.036 0.000 2.072 49 E HA -0.100 4.251 4.350 0.000 0.000 0.191 49 E C 2.592 179.226 176.600 0.057 0.000 0.985 49 E CA 1.343 57.770 56.400 0.045 0.000 0.801 49 E CB -0.088 29.634 29.700 0.036 0.000 0.750 49 E HN 0.344 nan 8.360 nan 0.000 0.452 50 T N 1.302 115.889 114.554 0.054 0.000 2.720 50 T HA -0.169 4.182 4.350 0.000 0.000 0.268 50 T C 1.146 175.907 174.700 0.101 0.000 1.037 50 T CA 1.521 63.666 62.100 0.075 0.000 1.144 50 T CB -0.344 68.561 68.868 0.062 0.000 0.864 50 T HN 0.208 nan 8.240 nan 0.000 0.444 51 D N 0.630 121.069 120.400 0.065 0.000 2.144 51 D HA -0.069 4.571 4.640 0.000 0.000 0.199 51 D C 2.119 178.508 176.300 0.149 0.000 0.984 51 D CA 0.902 54.947 54.000 0.075 0.000 0.834 51 D CB -0.274 40.535 40.800 0.015 0.000 0.955 51 D HN 0.540 nan 8.370 nan 0.000 0.465 52 E N 0.212 120.481 120.200 0.114 0.000 2.072 52 E HA -0.092 4.258 4.350 0.000 0.000 0.191 52 E C 2.246 178.930 176.600 0.141 0.000 0.985 52 E CA 0.373 56.848 56.400 0.124 0.000 0.801 52 E CB -0.015 29.754 29.700 0.116 0.000 0.750 52 E HN 0.196 nan 8.360 nan 0.000 0.452 53 L N 0.209 121.506 121.223 0.124 0.000 2.083 53 L HA -0.164 4.176 4.340 0.000 0.000 0.209 53 L C 2.435 179.378 176.870 0.121 0.000 1.083 53 L CA 1.031 55.931 54.840 0.099 0.000 0.752 53 L CB -0.502 41.599 42.059 0.070 0.000 0.899 53 L HN 0.248 nan 8.230 nan 0.000 0.433 54 F N 1.417 121.379 119.950 0.019 0.000 2.126 54 F HA -0.262 4.265 4.527 0.000 0.000 0.299 54 F C 2.414 178.219 175.800 0.008 0.000 1.096 54 F CA 1.680 59.685 58.000 0.008 0.000 1.255 54 F CB -0.149 38.853 39.000 0.002 0.000 0.997 54 F HN 0.144 nan 8.300 nan 0.000 0.479 55 N N 0.938 119.712 118.700 0.123 0.000 2.120 55 N HA -0.176 4.565 4.740 0.000 0.000 0.188 55 N C 2.041 177.527 175.510 -0.040 0.000 1.024 55 N CA 1.851 54.911 53.050 0.016 0.000 0.852 55 N CB -0.534 37.994 38.487 0.068 0.000 1.003 55 N HN 0.376 nan 8.380 nan 0.000 0.424 56 I N 0.733 121.319 120.570 0.027 0.000 2.163 56 I HA -0.197 3.974 4.170 0.000 0.000 0.243 56 I C 2.461 178.558 176.117 -0.034 0.000 1.085 56 I CA 1.370 62.706 61.300 0.059 0.000 1.347 56 I CB -0.779 37.289 38.000 0.113 0.000 1.044 56 I HN 0.149 nan 8.210 nan 0.000 0.408 57 G N 0.065 108.805 108.800 -0.099 0.000 2.469 57 G HA2 -0.275 3.686 3.960 0.000 0.000 0.219 57 G HA3 -0.275 3.686 3.960 0.000 0.000 0.219 57 G C 1.569 176.333 174.900 -0.226 0.000 1.150 57 G CA 0.570 45.572 45.100 -0.165 0.000 0.763 57 G HN 0.432 nan 8.290 nan 0.000 0.561 58 Q N 0.091 119.697 119.800 -0.323 0.000 2.119 58 Q HA 0.010 4.350 4.340 0.000 0.000 0.201 58 Q C 3.035 178.939 176.000 -0.161 0.000 0.972 58 Q CA 1.088 56.717 55.803 -0.290 0.000 0.847 58 Q CB -0.241 28.294 28.738 -0.338 0.000 0.903 58 Q HN 0.502 nan 8.270 nan 0.000 0.433 59 A N 1.009 123.760 122.820 -0.115 0.000 1.898 59 A HA -0.172 4.148 4.320 0.000 0.000 0.216 59 A C 2.057 179.593 177.584 -0.081 0.000 1.181 59 A CA 1.099 53.093 52.037 -0.072 0.000 0.620 59 A CB -0.581 18.409 19.000 -0.017 0.000 0.819 59 A HN 0.338 nan 8.150 nan 0.000 0.442 60 L N -0.164 121.004 121.223 -0.091 0.000 2.017 60 L HA -0.067 4.273 4.340 0.000 0.000 0.208 60 L C 2.657 179.455 176.870 -0.119 0.000 1.073 60 L CA 2.247 57.017 54.840 -0.117 0.000 0.745 60 L CB -0.809 41.176 42.059 -0.123 0.000 0.894 60 L HN 0.340 nan 8.230 nan 0.000 0.432 61 A N -0.522 122.228 122.820 -0.115 0.000 1.883 61 A HA -0.285 4.035 4.320 0.000 0.000 0.217 61 A C 2.459 179.984 177.584 -0.099 0.000 1.186 61 A CA 2.069 54.044 52.037 -0.102 0.000 0.624 61 A CB -0.717 18.216 19.000 -0.111 0.000 0.822 61 A HN 0.510 nan 8.150 nan 0.000 0.444 62 K N -0.110 120.232 120.400 -0.097 0.000 2.044 62 K HA -0.227 4.094 4.320 0.000 0.000 0.210 62 K C 2.082 178.622 176.600 -0.099 0.000 1.049 62 K CA 1.959 58.195 56.287 -0.085 0.000 0.927 62 K CB -0.190 32.267 32.500 -0.073 0.000 0.713 62 K HN 0.475 nan 8.250 nan 0.000 0.443 63 K N 0.401 120.733 120.400 -0.113 0.000 2.026 63 K HA -0.126 4.194 4.320 0.000 0.000 0.208 63 K C 2.233 178.725 176.600 -0.180 0.000 1.048 63 K CA 1.430 57.636 56.287 -0.135 0.000 0.929 63 K CB -0.183 32.232 32.500 -0.142 0.000 0.713 63 K HN 0.188 nan 8.250 nan 0.000 0.439 64 L N 1.014 122.123 121.223 -0.190 0.000 2.083 64 L HA -0.190 4.150 4.340 0.000 0.000 0.209 64 L C 1.896 178.591 176.870 -0.291 0.000 1.083 64 L CA 1.354 56.038 54.840 -0.260 0.000 0.752 64 L CB -0.591 41.351 42.059 -0.194 0.000 0.899 64 L HN 0.290 nan 8.230 nan 0.000 0.433 65 N N -0.068 118.523 118.700 -0.182 0.000 2.223 65 N HA -0.153 4.587 4.740 0.000 0.000 0.185 65 N C 1.944 177.353 175.510 -0.168 0.000 1.016 65 N CA 0.911 53.873 53.050 -0.146 0.000 0.863 65 N CB -0.136 38.309 38.487 -0.069 0.000 0.983 65 N HN 0.317 nan 8.380 nan 0.000 0.429 66 A N 0.832 123.557 122.820 -0.158 0.000 1.933 66 A HA -0.149 4.171 4.320 0.000 0.000 0.218 66 A C 2.314 179.808 177.584 -0.151 0.000 1.175 66 A CA 1.902 53.863 52.037 -0.126 0.000 0.628 66 A CB -0.454 18.484 19.000 -0.103 0.000 0.814 66 A HN 0.422 nan 8.150 nan 0.000 0.444 67 S N -1.197 114.360 115.700 -0.238 0.000 2.456 67 S HA -0.081 4.389 4.470 0.000 0.000 0.224 67 S C 1.879 176.275 174.600 -0.340 0.000 1.035 67 S CA 1.283 59.333 58.200 -0.251 0.000 0.940 67 S CB -0.922 62.093 63.200 -0.308 0.000 0.799 67 S HN 0.718 nan 8.310 nan 0.000 0.508 68 T N -1.768 112.411 114.554 -0.624 0.000 3.043 68 T HA 0.372 4.722 4.350 0.000 0.000 0.263 68 T C 1.813 176.199 174.700 -0.524 0.000 1.094 68 T CA 0.936 62.523 62.100 -0.856 0.000 1.127 68 T CB -0.782 67.111 68.868 -1.624 0.000 0.905 68 T HN 1.203 nan 8.240 nan 0.000 0.490 69 G N 0.680 109.307 108.800 -0.288 0.000 2.155 69 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 69 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 69 G C -0.058 174.876 174.900 0.057 0.000 0.983 69 G CA 0.379 45.430 45.100 -0.082 0.000 0.676 69 G HN 0.588 nan 8.290 nan 0.000 0.528 70 Y N 0.541 120.814 120.300 -0.045 0.000 2.260 70 Y HA 0.543 5.093 4.550 0.000 0.000 0.339 70 Y C 1.528 177.404 175.900 -0.040 0.000 1.317 70 Y CA -0.586 57.493 58.100 -0.034 0.000 1.514 70 Y CB 0.482 38.915 38.460 -0.045 0.000 1.382 70 Y HN 0.289 nan 8.280 nan 0.000 0.581 71 T N -0.929 113.716 114.554 0.152 0.000 3.427 71 T HA 0.495 4.845 4.350 0.000 0.000 0.306 71 T C -0.314 174.409 174.700 0.039 0.000 1.733 71 T CA -0.490 61.647 62.100 0.061 0.000 1.599 71 T CB -1.319 67.570 68.868 0.035 0.000 0.964 71 T HN 0.350 nan 8.240 nan 0.000 0.701 72 I N 3.374 123.975 120.570 0.052 0.000 2.598 72 I HA 0.198 4.368 4.170 0.000 0.000 0.284 72 I C 1.037 177.143 176.117 -0.018 0.000 1.140 72 I CA 0.140 61.456 61.300 0.026 0.000 1.420 72 I CB 0.498 38.525 38.000 0.044 0.000 1.387 72 I HN 0.650 nan 8.210 nan 0.000 0.553 73 S N 5.680 121.362 115.700 -0.031 0.000 2.704 73 S HA 0.775 5.245 4.470 0.000 0.000 0.305 73 S C -0.553 173.988 174.600 -0.097 0.000 1.107 73 S CA -0.888 57.277 58.200 -0.059 0.000 0.993 73 S CB 2.091 65.269 63.200 -0.036 0.000 1.110 73 S HN 0.280 nan 8.310 nan 0.000 0.534 74 V N 1.109 120.945 119.914 -0.130 0.000 2.513 74 V HA 0.639 4.759 4.120 0.000 0.000 0.299 74 V C -0.678 175.413 176.094 -0.006 0.000 1.035 74 V CA -0.655 61.545 62.300 -0.166 0.000 0.889 74 V CB 1.478 33.028 31.823 -0.455 0.000 0.988 74 V HN 0.808 nan 8.190 nan 0.000 0.440 75 V N 4.054 123.895 119.914 -0.121 0.000 2.588 75 V HA 0.412 4.533 4.120 0.000 0.000 0.304 75 V C -0.122 175.964 176.094 -0.014 0.000 1.042 75 V CA -1.090 61.104 62.300 -0.176 0.000 0.877 75 V CB 2.086 33.479 31.823 -0.717 0.000 0.996 75 V HN 0.824 nan 8.190 nan 0.000 0.425 76 K N 3.052 123.492 120.400 0.067 0.000 2.219 76 K HA 0.555 4.875 4.320 0.000 0.000 0.280 76 K C -0.227 176.438 176.600 0.109 0.000 1.104 76 K CA 0.164 56.511 56.287 0.101 0.000 0.925 76 K CB 0.842 33.349 32.500 0.012 0.000 1.261 76 K HN 0.643 nan 8.250 nan 0.000 0.445 77 S N 1.891 117.726 115.700 0.224 0.000 2.543 77 S HA 0.130 4.600 4.470 0.000 0.000 0.274 77 S C -0.647 174.188 174.600 0.391 0.000 1.149 77 S CA -0.945 57.432 58.200 0.295 0.000 0.866 77 S CB 0.707 64.134 63.200 0.379 0.000 1.111 77 S HN 0.700 nan 8.310 nan 0.000 0.457 78 N N 2.826 121.667 118.700 0.236 0.000 2.276 78 N HA 0.126 4.866 4.740 0.000 0.000 0.212 78 N C -0.362 175.057 175.510 -0.152 0.000 1.127 78 N CA -0.173 52.967 53.050 0.149 0.000 0.834 78 N CB 0.042 38.646 38.487 0.194 0.000 1.014 78 N HN 0.664 nan 8.380 nan 0.000 0.491 79 Q N 1.448 121.166 119.800 -0.136 0.000 2.851 79 Q HA 0.316 4.656 4.340 0.000 0.000 0.331 79 Q C -2.409 173.195 176.000 -0.659 0.000 0.979 79 Q CA -1.721 53.913 55.803 -0.282 0.000 0.955 79 Q CB 1.359 30.042 28.738 -0.092 0.000 1.298 79 Q HN 0.318 nan 8.270 nan 0.000 0.432 80 P HA -0.042 nan 4.420 nan 0.000 0.269 80 P C -0.079 176.694 177.300 -0.878 0.000 1.209 80 P CA 0.154 62.252 63.100 -1.669 0.000 0.776 80 P CB 1.146 32.201 31.700 -1.075 0.000 0.876 81 T N 1.154 115.258 114.554 -0.750 0.000 2.918 81 T HA 0.470 4.820 4.350 0.000 0.000 0.283 81 T C 0.145 174.769 174.700 -0.127 0.000 1.001 81 T CA -0.201 61.744 62.100 -0.259 0.000 1.041 81 T CB 0.494 69.334 68.868 -0.046 0.000 1.028 81 T HN 0.491 nan 8.240 nan 0.000 0.511 82 A N 1.173 123.959 122.820 -0.058 0.000 2.540 82 A HA 0.474 4.794 4.320 0.000 0.000 0.239 82 A C 1.535 179.142 177.584 0.038 0.000 1.061 82 A CA 0.492 52.528 52.037 -0.003 0.000 0.758 82 A CB -0.925 18.070 19.000 -0.008 0.000 0.991 82 A HN 1.646 nan 8.150 nan 0.000 0.502 83 G N 1.666 110.532 108.800 0.110 0.000 2.157 83 G HA2 -0.190 3.770 3.960 0.000 0.000 0.248 83 G HA3 -0.190 3.770 3.960 0.000 0.000 0.248 83 G C 0.427 175.535 174.900 0.346 0.000 0.979 83 G CA 0.380 45.546 45.100 0.109 0.000 0.650 83 G HN 1.177 nan 8.290 nan 0.000 0.529 84 S N -0.224 115.661 115.700 0.308 0.000 2.610 84 S HA 0.699 5.169 4.470 0.000 0.000 0.273 84 S C 0.532 175.280 174.600 0.248 0.000 1.274 84 S CA -0.377 57.996 58.200 0.288 0.000 1.023 84 S CB 1.440 64.717 63.200 0.129 0.000 0.962 84 S HN 0.372 nan 8.310 nan 0.000 0.523 85 I N 2.401 123.100 120.570 0.215 0.000 2.385 85 I HA 0.306 4.476 4.170 0.000 0.000 0.294 85 I C -1.017 175.240 176.117 0.233 0.000 0.988 85 I CA -0.498 60.855 61.300 0.088 0.000 1.265 85 I CB 0.822 38.841 38.000 0.030 0.000 1.388 85 I HN 0.546 nan 8.210 nan 0.000 0.480 86 Y N 7.248 127.551 120.300 0.005 0.000 2.338 86 Y HA 0.595 5.145 4.550 0.000 0.000 0.333 86 Y C -1.439 174.470 175.900 0.014 0.000 0.968 86 Y CA -1.291 56.838 58.100 0.047 0.000 1.123 86 Y CB 1.204 39.663 38.460 -0.002 0.000 1.165 86 Y HN 0.316 nan 8.280 nan 0.000 0.452 87 L N 6.418 127.515 121.223 -0.209 0.000 2.305 87 L HA 0.660 5.000 4.340 0.000 0.000 0.284 87 L C -0.153 176.453 176.870 -0.441 0.000 1.013 87 L CA -0.604 54.069 54.840 -0.278 0.000 0.819 87 L CB 1.858 43.847 42.059 -0.116 0.000 1.227 87 L HN 0.659 nan 8.230 nan 0.000 0.417 88 T N -0.344 113.945 114.554 -0.441 0.000 2.916 88 T HA 0.400 4.751 4.350 0.000 0.000 0.305 88 T C 0.461 175.060 174.700 -0.168 0.000 1.119 88 T CA -0.184 61.699 62.100 -0.361 0.000 1.008 88 T CB 1.684 70.216 68.868 -0.559 0.000 1.129 88 T HN 0.707 nan 8.240 nan 0.000 0.480 89 T N 0.259 114.758 114.554 -0.091 0.000 3.085 89 T HA 0.297 4.647 4.350 0.000 0.000 0.264 89 T C 0.402 175.089 174.700 -0.022 0.000 1.019 89 T CA -0.135 61.939 62.100 -0.044 0.000 0.910 89 T CB -0.020 68.835 68.868 -0.022 0.000 1.059 89 T HN 0.357 nan 8.240 nan 0.000 0.542 90 V N 2.467 122.369 119.914 -0.020 0.000 2.405 90 V HA 0.563 4.683 4.120 0.000 0.000 0.264 90 V C 1.480 177.581 176.094 0.011 0.000 1.048 90 V CA 0.614 62.920 62.300 0.009 0.000 0.966 90 V CB -0.325 31.521 31.823 0.038 0.000 1.015 90 V HN 0.813 nan 8.190 nan 0.000 0.477 91 G N 3.892 112.699 108.800 0.011 0.000 2.132 91 G HA2 -0.144 3.816 3.960 0.000 0.000 0.228 91 G HA3 -0.144 3.816 3.960 0.000 0.000 0.228 91 G C 0.560 175.463 174.900 0.005 0.000 1.000 91 G CA -0.244 44.863 45.100 0.011 0.000 0.693 91 G HN 1.334 nan 8.290 nan 0.000 0.515 92 G N -0.157 108.643 108.800 0.001 0.000 2.368 92 G HA2 0.269 4.230 3.960 0.000 0.000 0.233 92 G HA3 0.269 4.230 3.960 0.000 0.000 0.233 92 G C 0.361 175.260 174.900 -0.001 0.000 1.267 92 G CA 0.377 45.477 45.100 0.001 0.000 0.873 92 G HN 0.512 nan 8.290 nan 0.000 0.539 93 N N 1.811 120.508 118.700 -0.005 0.000 2.402 93 N HA 0.198 4.938 4.740 0.000 0.000 0.259 93 N C 1.425 176.926 175.510 -0.015 0.000 1.167 93 N CA 0.242 53.285 53.050 -0.012 0.000 0.949 93 N CB 1.025 39.500 38.487 -0.020 0.000 1.212 93 N HN 0.479 nan 8.380 nan 0.000 0.493 94 A N 4.016 126.828 122.820 -0.012 0.000 2.024 94 A HA -0.142 4.179 4.320 0.000 0.000 0.220 94 A C 2.044 179.614 177.584 -0.022 0.000 1.164 94 A CA 1.787 53.816 52.037 -0.013 0.000 0.643 94 A CB -0.524 18.471 19.000 -0.009 0.000 0.806 94 A HN 0.728 nan 8.150 nan 0.000 0.451 95 A N -0.428 122.375 122.820 -0.029 0.000 2.070 95 A HA 0.055 4.376 4.320 0.000 0.000 0.220 95 A C 1.892 179.442 177.584 -0.056 0.000 1.159 95 A CA 1.223 53.236 52.037 -0.041 0.000 0.656 95 A CB -0.487 18.488 19.000 -0.041 0.000 0.800 95 A HN 0.506 nan 8.150 nan 0.000 0.453 96 L N -1.103 120.088 121.223 -0.053 0.000 2.554 96 L HA 0.217 4.557 4.340 0.000 0.000 0.226 96 L C 1.509 178.347 176.870 -0.054 0.000 1.137 96 L CA 0.216 55.015 54.840 -0.069 0.000 0.863 96 L CB -1.095 40.923 42.059 -0.068 0.000 0.985 96 L HN 0.583 nan 8.230 nan 0.000 0.451 97 G N 0.704 109.482 108.800 -0.036 0.000 2.752 97 G HA2 -0.336 3.624 3.960 0.000 0.000 0.234 97 G HA3 -0.336 3.624 3.960 0.000 0.000 0.234 97 G C 0.395 175.297 174.900 0.004 0.000 1.367 97 G CA 0.134 45.221 45.100 -0.021 0.000 0.879 97 G HN 0.224 nan 8.290 nan 0.000 0.563 98 N N 0.535 119.245 118.700 0.016 0.000 2.223 98 N HA -0.038 4.702 4.740 0.000 0.000 0.185 98 N C 1.966 177.505 175.510 0.049 0.000 1.016 98 N CA 1.852 54.920 53.050 0.031 0.000 0.863 98 N CB -0.100 38.413 38.487 0.043 0.000 0.983 98 N HN 0.748 nan 8.380 nan 0.000 0.429 99 E N -0.405 119.838 120.200 0.073 0.000 2.472 99 E HA 0.167 4.518 4.350 0.000 0.000 0.196 99 E C 0.874 177.640 176.600 0.276 0.000 1.033 99 E CA -0.236 56.264 56.400 0.166 0.000 0.886 99 E CB 0.480 30.300 29.700 0.200 0.000 0.944 99 E HN 0.179 nan 8.360 nan 0.000 0.492 100 G N 0.838 109.730 108.800 0.154 0.000 2.528 100 G HA2 0.402 4.362 3.960 0.000 0.000 0.289 100 G HA3 0.402 4.362 3.960 0.000 0.000 0.289 100 G C -0.769 174.250 174.900 0.197 0.000 1.192 100 G CA -0.247 44.931 45.100 0.131 0.000 0.921 100 G HN 0.166 nan 8.290 nan 0.000 0.512 101 Y N -2.266 118.066 120.300 0.054 0.000 2.702 101 Y HA 0.545 5.096 4.550 0.000 0.000 0.336 101 Y C -1.513 174.394 175.900 0.012 0.000 1.203 101 Y CA -1.604 56.503 58.100 0.013 0.000 1.072 101 Y CB 1.018 39.473 38.460 -0.008 0.000 1.327 101 Y HN 0.386 nan 8.280 nan 0.000 0.456 102 D N 1.988 122.446 120.400 0.098 0.000 2.248 102 D HA 0.490 5.131 4.640 0.000 0.000 0.246 102 D C -1.575 174.839 176.300 0.190 0.000 1.027 102 D CA -0.283 53.753 54.000 0.060 0.000 0.853 102 D CB 2.779 43.591 40.800 0.020 0.000 1.243 102 D HN 0.595 nan 8.370 nan 0.000 0.462 103 L N 3.287 124.611 121.223 0.168 0.000 2.415 103 L HA 0.476 4.816 4.340 0.000 0.000 0.268 103 L C -1.530 175.361 176.870 0.036 0.000 0.984 103 L CA -0.337 54.572 54.840 0.115 0.000 0.853 103 L CB 0.938 43.095 42.059 0.164 0.000 1.215 103 L HN 0.314 nan 8.230 nan 0.000 0.419 104 I N 4.047 124.607 120.570 -0.016 0.000 2.389 104 I HA 0.423 4.593 4.170 0.000 0.000 0.288 104 I C -0.326 175.718 176.117 -0.121 0.000 0.999 104 I CA -0.341 60.922 61.300 -0.062 0.000 1.129 104 I CB 2.089 40.061 38.000 -0.047 0.000 1.288 104 I HN 0.490 nan 8.210 nan 0.000 0.444 105 T N 4.118 118.564 114.554 -0.180 0.000 2.779 105 T HA 0.506 4.857 4.350 0.000 0.000 0.280 105 T C 0.128 174.657 174.700 -0.285 0.000 0.987 105 T CA -0.581 61.398 62.100 -0.202 0.000 0.966 105 T CB 1.416 70.200 68.868 -0.141 0.000 0.933 105 T HN 0.732 nan 8.240 nan 0.000 0.442 106 T N -0.329 114.160 114.554 -0.108 0.000 2.905 106 T HA 0.452 4.802 4.350 0.000 0.000 0.283 106 T C 1.495 176.337 174.700 0.237 0.000 1.031 106 T CA -0.790 61.341 62.100 0.052 0.000 1.002 106 T CB 1.233 70.155 68.868 0.090 0.000 1.200 106 T HN 0.202 nan 8.240 nan 0.000 0.560 107 S N 0.401 116.261 115.700 0.267 0.000 2.383 107 S HA -0.121 4.349 4.470 0.000 0.000 0.229 107 S C 1.660 176.400 174.600 0.233 0.000 1.030 107 S CA 1.777 60.110 58.200 0.222 0.000 1.002 107 S CB -0.643 62.638 63.200 0.136 0.000 0.829 107 S HN 0.785 nan 8.310 nan 0.000 0.467 108 N N -0.215 118.614 118.700 0.215 0.000 2.325 108 N HA 0.161 4.901 4.740 0.000 0.000 0.182 108 N C 0.355 176.057 175.510 0.320 0.000 1.088 108 N CA 0.063 53.227 53.050 0.191 0.000 0.879 108 N CB 0.472 39.012 38.487 0.088 0.000 0.983 108 N HN 0.280 nan 8.380 nan 0.000 0.471 109 Q N 0.523 120.520 119.800 0.327 0.000 2.386 109 Q HA 0.320 4.660 4.340 0.000 0.000 0.274 109 Q C -2.032 173.866 176.000 -0.169 0.000 1.011 109 Q CA -0.508 55.374 55.803 0.133 0.000 0.867 109 Q CB 2.099 30.866 28.738 0.047 0.000 1.409 109 Q HN -0.150 nan 8.270 nan 0.000 0.395 110 V N 2.655 122.317 119.914 -0.420 0.000 2.370 110 V HA 0.525 4.645 4.120 0.000 0.000 0.279 110 V C -0.541 175.472 176.094 -0.135 0.000 1.029 110 V CA -0.166 61.894 62.300 -0.400 0.000 0.870 110 V CB 1.565 33.032 31.823 -0.594 0.000 0.984 110 V HN 0.810 nan 8.190 nan 0.000 0.451 111 T N 6.661 121.168 114.554 -0.077 0.000 2.847 111 T HA 0.491 4.841 4.350 0.000 0.000 0.291 111 T C -0.583 174.090 174.700 -0.045 0.000 0.998 111 T CA -0.244 61.858 62.100 0.003 0.000 0.967 111 T CB 1.154 70.069 68.868 0.078 0.000 0.954 111 T HN 0.468 nan 8.240 nan 0.000 0.441 112 L N 3.858 125.027 121.223 -0.090 0.000 2.280 112 L HA 0.558 4.898 4.340 0.000 0.000 0.287 112 L C -0.572 176.239 176.870 -0.099 0.000 1.023 112 L CA -0.291 54.500 54.840 -0.082 0.000 0.819 112 L CB 0.895 42.872 42.059 -0.136 0.000 1.212 112 L HN 0.590 nan 8.230 nan 0.000 0.420 113 T N 4.415 118.954 114.554 -0.025 0.000 2.786 113 T HA 0.754 5.105 4.350 0.000 0.000 0.283 113 T C -0.226 174.487 174.700 0.022 0.000 0.992 113 T CA -0.411 61.668 62.100 -0.034 0.000 0.954 113 T CB 1.559 70.416 68.868 -0.017 0.000 0.934 113 T HN 0.678 nan 8.240 nan 0.000 0.440 114 A N 2.769 125.589 122.820 0.000 0.000 2.485 114 A HA 0.696 5.017 4.320 0.000 0.000 0.292 114 A C 0.802 178.390 177.584 0.008 0.000 1.147 114 A CA -0.817 51.240 52.037 0.034 0.000 0.750 114 A CB 1.052 20.074 19.000 0.037 0.000 1.331 114 A HN 0.635 nan 8.150 nan 0.000 0.419 115 N N -0.046 118.663 118.700 0.016 0.000 2.333 115 N HA 0.039 4.779 4.740 0.000 0.000 0.178 115 N C -0.223 175.287 175.510 0.001 0.000 1.018 115 N CA 1.050 54.104 53.050 0.007 0.000 0.882 115 N CB 0.103 38.595 38.487 0.009 0.000 0.984 115 N HN 0.438 nan 8.380 nan 0.000 0.434 116 K N -0.529 119.867 120.400 -0.006 0.000 2.512 116 K HA 0.326 4.646 4.320 0.000 0.000 0.263 116 K C -1.963 174.600 176.600 -0.063 0.000 0.966 116 K CA -1.832 54.442 56.287 -0.021 0.000 0.851 116 K CB 1.980 34.471 32.500 -0.014 0.000 1.395 116 K HN -0.355 nan 8.250 nan 0.000 0.440 117 P HA -0.246 nan 4.420 nan 0.000 0.216 117 P C 1.143 178.207 177.300 -0.393 0.000 1.154 117 P CA 1.493 64.512 63.100 -0.134 0.000 0.865 117 P CB 0.389 32.078 31.700 -0.019 0.000 0.789 118 E N -0.616 119.255 120.200 -0.549 0.000 2.097 118 E HA -0.188 4.162 4.350 0.000 0.000 0.196 118 E C 2.157 178.593 176.600 -0.273 0.000 1.000 118 E CA 1.637 57.587 56.400 -0.750 0.000 0.804 118 E CB -0.970 28.535 29.700 -0.325 0.000 0.740 118 E HN 0.192 nan 8.360 nan 0.000 0.454 119 G N 0.090 108.825 108.800 -0.109 0.000 2.422 119 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 119 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 119 G C 1.624 176.495 174.900 -0.047 0.000 1.140 119 G CA 0.756 45.874 45.100 0.031 0.000 0.775 119 G HN 0.228 nan 8.290 nan 0.000 0.545 120 V N 0.403 120.254 119.914 -0.105 0.000 2.295 120 V HA -0.133 3.987 4.120 0.000 0.000 0.246 120 V C 2.293 178.269 176.094 -0.197 0.000 1.049 120 V CA 1.770 63.980 62.300 -0.150 0.000 1.024 120 V CB -0.654 31.103 31.823 -0.109 0.000 0.648 120 V HN 0.378 nan 8.190 nan 0.000 0.447 121 F N 1.418 121.196 119.950 -0.286 0.000 2.095 121 F HA -0.192 4.335 4.527 0.001 0.000 0.298 121 F C 2.655 178.304 175.800 -0.250 0.000 1.104 121 F CA 1.748 59.605 58.000 -0.239 0.000 1.232 121 F CB -0.276 38.596 39.000 -0.213 0.000 0.987 121 F HN -0.029 nan 8.300 nan 0.000 0.475 122 R N 0.516 120.880 120.500 -0.228 0.000 2.091 122 R HA -0.104 4.236 4.340 0.000 0.000 0.238 122 R C 2.554 178.460 176.300 -0.658 0.000 1.136 122 R CA 1.252 57.155 56.100 -0.329 0.000 0.959 122 R CB -1.959 28.349 30.300 0.013 0.000 0.856 122 R HN 0.490 nan 8.270 nan 0.000 0.437 123 G N 1.037 109.297 108.800 -0.900 0.000 2.442 123 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 123 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 123 G C 1.259 175.672 174.900 -0.812 0.000 1.141 123 G CA 0.736 44.944 45.100 -1.487 0.000 0.763 123 G HN 0.432 nan 8.290 nan 0.000 0.554 124 N N -0.019 118.309 118.700 -0.621 0.000 2.289 124 N HA -0.116 4.624 4.740 0.000 0.000 0.184 124 N C 2.242 177.444 175.510 -0.514 0.000 1.016 124 N CA 0.706 53.457 53.050 -0.499 0.000 0.872 124 N CB 0.018 38.230 38.487 -0.459 0.000 0.973 124 N HN 0.215 nan 8.380 nan 0.000 0.433 125 Q N 0.064 119.492 119.800 -0.620 0.000 2.119 125 Q HA -0.052 4.288 4.340 0.000 0.000 0.201 125 Q C 1.962 177.709 176.000 -0.422 0.000 0.972 125 Q CA 1.195 56.677 55.803 -0.535 0.000 0.847 125 Q CB -0.776 27.621 28.738 -0.568 0.000 0.903 125 Q HN 0.373 nan 8.270 nan 0.000 0.433 126 T N 2.059 116.358 114.554 -0.425 0.000 2.777 126 T HA -0.093 4.257 4.350 0.000 0.000 0.266 126 T C 1.855 176.402 174.700 -0.255 0.000 1.040 126 T CA 0.836 62.753 62.100 -0.305 0.000 1.141 126 T CB -0.308 68.419 68.868 -0.235 0.000 0.868 126 T HN 0.105 nan 8.240 nan 0.000 0.444 127 L N 1.311 122.365 121.223 -0.281 0.000 2.043 127 L HA -0.036 4.304 4.340 0.000 0.000 0.212 127 L C 2.074 178.834 176.870 -0.183 0.000 1.075 127 L CA 1.569 56.279 54.840 -0.217 0.000 0.752 127 L CB -0.903 41.015 42.059 -0.236 0.000 0.891 127 L HN 0.196 nan 8.230 nan 0.000 0.432 128 L N -0.811 120.281 121.223 -0.219 0.000 2.191 128 L HA -0.198 4.142 4.340 0.000 0.000 0.212 128 L C 2.432 179.216 176.870 -0.144 0.000 1.103 128 L CA 1.577 56.304 54.840 -0.188 0.000 0.769 128 L CB -0.899 41.023 42.059 -0.229 0.000 0.908 128 L HN 0.545 nan 8.230 nan 0.000 0.438 129 Q N -1.066 118.643 119.800 -0.151 0.000 2.432 129 Q HA -0.021 4.320 4.340 0.000 0.000 0.205 129 Q C 2.167 178.119 176.000 -0.080 0.000 0.945 129 Q CA 0.335 56.078 55.803 -0.101 0.000 0.924 129 Q CB 0.329 29.011 28.738 -0.093 0.000 1.016 129 Q HN 0.492 nan 8.270 nan 0.000 0.503 130 L N 0.029 121.201 121.223 -0.085 0.000 2.270 130 L HA 0.047 4.387 4.340 0.000 0.000 0.210 130 L C 0.832 177.717 176.870 0.025 0.000 1.104 130 L CA 0.163 54.980 54.840 -0.037 0.000 0.804 130 L CB 0.054 42.089 42.059 -0.042 0.000 0.937 130 L HN 0.173 nan 8.230 nan 0.000 0.450 131 L N 0.020 121.259 121.223 0.027 0.000 2.472 131 L HA 0.147 4.487 4.340 0.000 0.000 0.260 131 L C -1.974 174.966 176.870 0.118 0.000 1.209 131 L CA -1.723 53.181 54.840 0.107 0.000 0.817 131 L CB -0.073 42.042 42.059 0.094 0.000 1.106 131 L HN -0.217 nan 8.230 nan 0.000 0.479 132 P HA 0.031 nan 4.420 nan 0.000 0.269 132 P C -0.905 176.476 177.300 0.136 0.000 1.209 132 P CA -0.292 62.888 63.100 0.133 0.000 0.776 132 P CB 0.526 32.283 31.700 0.095 0.000 0.876 133 A N 2.619 125.464 122.820 0.041 0.000 2.587 133 A HA 0.367 4.688 4.320 0.000 0.000 0.235 133 A C 1.528 179.163 177.584 0.086 0.000 1.044 133 A CA 1.198 53.242 52.037 0.011 0.000 0.754 133 A CB -1.378 17.596 19.000 -0.042 0.000 0.968 133 A HN 0.847 nan 8.150 nan 0.000 0.509 134 G N 1.356 110.219 108.800 0.105 0.000 2.541 134 G HA2 -0.204 3.756 3.960 0.000 0.000 0.201 134 G HA3 -0.204 3.756 3.960 0.000 0.000 0.201 134 G C 0.944 175.982 174.900 0.229 0.000 1.026 134 G CA 0.519 45.743 45.100 0.207 0.000 0.687 134 G HN 1.134 nan 8.290 nan 0.000 0.492 135 I N 2.547 123.236 120.570 0.200 0.000 2.454 135 I HA 0.011 4.181 4.170 0.000 0.000 0.254 135 I C 2.320 178.340 176.117 -0.162 0.000 1.156 135 I CA 2.315 63.524 61.300 -0.151 0.000 1.433 135 I CB 0.030 37.941 38.000 -0.149 0.000 1.082 135 I HN 0.487 nan 8.210 nan 0.000 0.432 136 E N 0.232 120.378 120.200 -0.090 0.000 2.465 136 E HA -0.043 4.307 4.350 0.000 0.000 0.191 136 E C 0.687 177.240 176.600 -0.078 0.000 1.053 136 E CA -0.124 56.213 56.400 -0.105 0.000 0.869 136 E CB -0.377 29.257 29.700 -0.111 0.000 0.977 136 E HN 0.232 nan 8.360 nan 0.000 0.483 137 K N 1.396 121.762 120.400 -0.056 0.000 2.355 137 K HA 0.100 4.420 4.320 0.000 0.000 0.270 137 K C 0.349 176.914 176.600 -0.059 0.000 1.003 137 K CA 0.167 56.432 56.287 -0.037 0.000 0.957 137 K CB 0.450 32.949 32.500 -0.001 0.000 0.939 137 K HN 0.000 nan 8.250 nan 0.000 0.482 138 N N 0.045 118.719 118.700 -0.043 0.000 2.336 138 N HA -0.009 4.732 4.740 0.000 0.000 0.189 138 N C -0.744 174.743 175.510 -0.039 0.000 1.113 138 N CA 0.169 53.192 53.050 -0.045 0.000 0.858 138 N CB 0.413 38.881 38.487 -0.032 0.000 0.970 138 N HN 0.651 nan 8.380 nan 0.000 0.471 139 T N -2.933 111.603 114.554 -0.030 0.000 2.916 139 T HA 0.428 4.778 4.350 0.000 0.000 0.292 139 T C -0.049 174.640 174.700 -0.017 0.000 1.064 139 T CA -0.874 61.213 62.100 -0.021 0.000 1.011 139 T CB 1.752 70.616 68.868 -0.007 0.000 1.152 139 T HN -0.320 nan 8.240 nan 0.000 0.510 140 V N 1.911 121.818 119.914 -0.011 0.000 2.540 140 V HA 0.220 4.340 4.120 0.000 0.000 0.297 140 V C 0.219 176.344 176.094 0.051 0.000 1.024 140 V CA -0.257 62.045 62.300 0.003 0.000 1.105 140 V CB 0.576 32.402 31.823 0.005 0.000 0.938 140 V HN 0.752 nan 8.190 nan 0.000 0.482 141 V N 5.620 125.607 119.914 0.122 0.000 2.394 141 V HA 0.469 4.590 4.120 0.000 0.000 0.282 141 V C 0.359 176.549 176.094 0.160 0.000 1.031 141 V CA -0.255 62.144 62.300 0.165 0.000 0.881 141 V CB 1.823 33.823 31.823 0.294 0.000 0.982 141 V HN 1.045 nan 8.190 nan 0.000 0.451 142 S N 2.864 118.596 115.700 0.054 0.000 2.651 142 S HA 0.761 5.231 4.470 0.000 0.000 0.291 142 S C 0.924 175.480 174.600 -0.073 0.000 1.141 142 S CA 0.102 58.308 58.200 0.009 0.000 1.027 142 S CB 1.619 64.826 63.200 0.013 0.000 1.043 142 S HN 2.114 nan 8.310 nan 0.000 0.530 143 G N -0.432 108.303 108.800 -0.108 0.000 2.148 143 G HA2 -0.190 3.770 3.960 0.000 0.000 0.254 143 G HA3 -0.190 3.770 3.960 0.000 0.000 0.254 143 G C -0.145 174.609 174.900 -0.243 0.000 0.981 143 G CA 0.136 45.151 45.100 -0.141 0.000 0.670 143 G HN 1.250 nan 8.290 nan 0.000 0.528 144 V N 0.859 120.513 119.914 -0.433 0.000 2.444 144 V HA 0.462 4.582 4.120 0.000 0.000 0.294 144 V C 0.474 176.012 176.094 -0.927 0.000 1.022 144 V CA -0.698 61.203 62.300 -0.666 0.000 0.850 144 V CB 1.826 33.101 31.823 -0.913 0.000 0.992 144 V HN 0.430 nan 8.190 nan 0.000 0.426 145 Q N 3.609 123.073 119.800 -0.559 0.000 2.296 145 Q HA 0.161 4.502 4.340 0.000 0.000 0.262 145 Q C -1.089 174.682 176.000 -0.380 0.000 0.981 145 Q CA -0.320 55.232 55.803 -0.419 0.000 0.905 145 Q CB 0.688 29.317 28.738 -0.181 0.000 1.186 145 Q HN 0.747 nan 8.270 nan 0.000 0.399 146 W N 5.999 127.322 121.300 0.038 0.000 2.072 146 W HA 0.318 4.978 4.660 0.001 0.000 0.413 146 W C -0.177 176.390 176.519 0.080 0.000 0.865 146 W CA -0.810 56.566 57.345 0.052 0.000 1.579 146 W CB 0.205 29.708 29.460 0.073 0.000 1.720 146 W HN 0.311 nan 8.180 nan 0.000 0.301 147 V N 0.961 121.021 119.914 0.243 0.000 2.769 147 V HA 0.725 4.846 4.120 0.000 0.000 0.312 147 V C -0.423 175.811 176.094 0.233 0.000 1.058 147 V CA -1.498 60.924 62.300 0.203 0.000 0.952 147 V CB 2.181 34.066 31.823 0.105 0.000 1.019 147 V HN 0.250 nan 8.190 nan 0.000 0.445 148 I N 3.579 124.311 120.570 0.270 0.000 2.533 148 I HA 0.490 4.661 4.170 0.000 0.000 0.290 148 I C -2.576 173.658 176.117 0.194 0.000 1.056 148 I CA -2.132 59.295 61.300 0.212 0.000 1.057 148 I CB 2.989 41.101 38.000 0.187 0.000 1.240 148 I HN 0.527 nan 8.210 nan 0.000 0.423 149 P HA 0.015 nan 4.420 nan 0.000 0.271 149 P C -0.625 176.778 177.300 0.171 0.000 1.218 149 P CA -0.011 63.184 63.100 0.159 0.000 0.780 149 P CB 0.424 32.210 31.700 0.143 0.000 0.901 150 H N 1.811 120.935 119.070 0.090 0.000 3.157 150 H HA 0.200 4.757 4.556 0.001 0.000 0.299 150 H C -0.199 175.162 175.328 0.055 0.000 0.961 150 H CA 1.092 57.184 56.048 0.072 0.000 1.428 150 H CB -0.010 29.784 29.762 0.052 0.000 1.459 150 H HN 0.449 nan 8.280 nan 0.000 0.566 151 S N 3.335 118.958 115.700 -0.128 0.000 2.588 151 S HA 0.276 4.746 4.470 0.000 0.000 0.269 151 S C -1.123 173.457 174.600 -0.033 0.000 1.157 151 S CA -1.254 56.956 58.200 0.016 0.000 0.824 151 S CB 1.599 64.908 63.200 0.182 0.000 1.126 151 S HN 0.815 nan 8.310 nan 0.000 0.464 152 N N 0.037 118.766 118.700 0.049 0.000 2.461 152 N HA 0.659 5.399 4.740 0.000 0.000 0.284 152 N C -1.792 173.792 175.510 0.123 0.000 1.049 152 N CA -0.555 52.525 53.050 0.049 0.000 0.889 152 N CB 0.982 39.486 38.487 0.028 0.000 1.365 152 N HN 0.680 nan 8.380 nan 0.000 0.499 153 I N 2.094 122.735 120.570 0.118 0.000 2.509 153 I HA 0.396 4.566 4.170 0.000 0.000 0.293 153 I C -0.384 175.743 176.117 0.017 0.000 1.020 153 I CA -0.612 60.762 61.300 0.123 0.000 1.088 153 I CB 2.012 40.105 38.000 0.156 0.000 1.267 153 I HN 0.514 nan 8.210 nan 0.000 0.430 154 S N 3.361 119.039 115.700 -0.036 0.000 2.536 154 S HA 0.817 5.287 4.470 0.000 0.000 0.298 154 S C -1.202 173.266 174.600 -0.219 0.000 1.083 154 S CA -0.620 57.492 58.200 -0.147 0.000 0.995 154 S CB 2.525 65.675 63.200 -0.084 0.000 1.058 154 S HN 0.581 nan 8.310 nan 0.000 0.488 155 D N 0.045 120.195 120.400 -0.417 0.000 2.654 155 D HA 0.561 5.202 4.640 0.000 0.000 0.231 155 D C -1.643 174.527 176.300 -0.215 0.000 1.239 155 D CA -0.333 53.487 54.000 -0.299 0.000 0.790 155 D CB 1.958 42.499 40.800 -0.432 0.000 1.480 155 D HN 0.906 nan 8.370 nan 0.000 0.442 156 K N 0.242 120.585 120.400 -0.095 0.000 2.610 156 K HA 0.591 4.912 4.320 0.000 0.000 0.278 156 K C -3.214 172.787 176.600 -0.998 0.000 0.964 156 K CA -1.385 54.702 56.287 -0.334 0.000 0.859 156 K CB 2.491 34.837 32.500 -0.257 0.000 1.434 156 K HN 0.051 nan 8.250 nan 0.000 0.410 157 P HA 0.124 nan 4.420 nan 0.000 0.281 157 P C -0.301 176.550 177.300 -0.748 0.000 1.249 157 P CA -0.139 62.008 63.100 -1.589 0.000 0.810 157 P CB 1.775 32.812 31.700 -1.105 0.000 1.008 158 E N 1.745 121.594 120.200 -0.584 0.000 2.076 158 E HA -0.060 4.291 4.350 0.000 0.000 0.190 158 E C -0.268 175.994 176.600 -0.564 0.000 0.979 158 E CA 1.375 57.486 56.400 -0.483 0.000 0.807 158 E CB -0.325 29.139 29.700 -0.393 0.000 0.761 158 E HN 0.453 nan 8.360 nan 0.000 0.454 159 Y N 0.038 120.240 120.300 -0.164 0.000 2.409 159 Y HA 0.270 4.820 4.550 0.000 0.000 0.339 159 Y C 1.091 176.956 175.900 -0.059 0.000 1.033 159 Y CA -0.598 57.460 58.100 -0.071 0.000 1.094 159 Y CB 1.634 40.077 38.460 -0.029 0.000 1.210 159 Y HN -0.032 nan 8.280 nan 0.000 0.456 160 E N 1.699 121.990 120.200 0.152 0.000 2.152 160 E HA -0.176 4.175 4.350 0.000 0.000 0.192 160 E C -0.590 176.014 176.600 0.007 0.000 0.983 160 E CA 0.656 57.117 56.400 0.103 0.000 0.818 160 E CB 0.220 30.062 29.700 0.236 0.000 0.758 160 E HN 0.606 nan 8.360 nan 0.000 0.467 161 Y N 0.709 120.864 120.300 -0.243 0.000 2.342 161 Y HA 0.368 4.918 4.550 0.000 0.000 0.338 161 Y C -1.039 174.781 175.900 -0.133 0.000 0.965 161 Y CA -0.726 57.140 58.100 -0.391 0.000 1.159 161 Y CB 0.795 38.670 38.460 -0.976 0.000 1.157 161 Y HN -0.214 nan 8.280 nan 0.000 0.486 162 R N 4.692 125.075 120.500 -0.195 0.000 2.487 162 R HA 0.496 4.836 4.340 0.000 0.000 0.288 162 R C -0.397 175.849 176.300 -0.090 0.000 1.394 162 R CA -0.612 55.487 56.100 -0.002 0.000 1.155 162 R CB 1.240 31.609 30.300 0.115 0.000 1.156 162 R HN 0.824 nan 8.270 nan 0.000 0.553 163 G N 1.394 110.192 108.800 -0.003 0.000 2.511 163 G HA2 0.648 4.608 3.960 0.000 0.000 0.318 163 G HA3 0.648 4.608 3.960 0.000 0.000 0.318 163 G C -1.678 173.288 174.900 0.110 0.000 1.210 163 G CA -0.532 44.568 45.100 -0.001 0.000 0.969 163 G HN 0.267 nan 8.290 nan 0.000 0.484 164 L N 0.607 121.903 121.223 0.123 0.000 2.385 164 L HA 0.717 5.058 4.340 0.000 0.000 0.273 164 L C -0.406 176.449 176.870 -0.026 0.000 0.990 164 L CA -0.850 54.047 54.840 0.095 0.000 0.821 164 L CB 1.997 44.170 42.059 0.191 0.000 1.279 164 L HN 0.580 nan 8.230 nan 0.000 0.412 165 M N 5.248 124.727 119.600 -0.202 0.000 2.238 165 M HA 0.456 4.936 4.480 0.000 0.000 0.350 165 M C -1.775 174.235 176.300 -0.483 0.000 1.138 165 M CA -0.869 54.123 55.300 -0.513 0.000 1.040 165 M CB 1.462 33.615 32.600 -0.746 0.000 1.639 165 M HN 0.705 nan 8.290 nan 0.000 0.451 166 L N 5.379 126.296 121.223 -0.511 0.000 2.313 166 L HA 0.425 4.765 4.340 0.000 0.000 0.283 166 L C -0.873 175.853 176.870 -0.240 0.000 1.013 166 L CA -0.110 54.571 54.840 -0.265 0.000 0.816 166 L CB 1.375 43.444 42.059 0.016 0.000 1.236 166 L HN 0.606 nan 8.230 nan 0.000 0.419 167 D N 3.599 123.884 120.400 -0.191 0.000 2.352 167 D HA 0.123 4.763 4.640 0.000 0.000 0.245 167 D C 0.716 177.176 176.300 0.267 0.000 1.224 167 D CA 0.005 54.012 54.000 0.012 0.000 0.879 167 D CB 1.100 41.903 40.800 0.005 0.000 1.057 167 D HN 0.398 nan 8.370 nan 0.000 0.491 168 V N 1.892 121.990 119.914 0.307 0.000 3.578 168 V HA 0.418 4.538 4.120 0.000 0.000 0.290 168 V C 1.481 177.790 176.094 0.357 0.000 1.376 168 V CA 0.569 63.116 62.300 0.412 0.000 1.083 168 V CB 0.043 32.136 31.823 0.450 0.000 0.911 168 V HN 0.427 nan 8.190 nan 0.000 0.433 169 A N 1.138 124.140 122.820 0.303 0.000 1.911 169 A HA 0.150 4.471 4.320 0.000 0.000 0.212 169 A C 2.275 179.967 177.584 0.180 0.000 1.189 169 A CA 1.004 53.179 52.037 0.229 0.000 0.639 169 A CB -0.312 18.816 19.000 0.213 0.000 0.839 169 A HN 0.426 nan 8.150 nan 0.000 0.449 170 R N -0.255 120.363 120.500 0.196 0.000 2.066 170 R HA 0.070 4.410 4.340 0.000 0.000 0.232 170 R C -0.157 176.026 176.300 -0.196 0.000 1.131 170 R CA 1.179 57.310 56.100 0.051 0.000 0.955 170 R CB -0.457 29.923 30.300 0.134 0.000 0.851 170 R HN 0.698 nan 8.270 nan 0.000 0.432 171 H N -2.629 116.557 119.070 0.193 0.000 2.806 171 H HA 0.299 4.855 4.556 0.000 0.000 0.367 171 H C -1.431 173.863 175.328 -0.057 0.000 1.136 171 H CA -0.948 55.129 56.048 0.048 0.000 1.178 171 H CB 1.556 31.311 29.762 -0.012 0.000 1.718 171 H HN -0.060 nan 8.280 nan 0.000 0.540 172 F N 2.887 122.724 119.950 -0.188 0.000 2.399 172 F HA 0.447 4.974 4.527 0.000 0.000 0.342 172 F C -1.282 174.191 175.800 -0.545 0.000 1.106 172 F CA -0.564 57.323 58.000 -0.187 0.000 1.196 172 F CB 0.254 39.183 39.000 -0.118 0.000 1.163 172 F HN 0.361 nan 8.300 nan 0.000 0.547 173 F N 2.726 122.242 119.950 -0.723 0.000 2.520 173 F HA 0.368 4.895 4.527 0.000 0.000 0.322 173 F C 0.387 175.699 175.800 -0.812 0.000 1.103 173 F CA -0.866 56.826 58.000 -0.514 0.000 0.926 173 F CB 1.735 40.652 39.000 -0.139 0.000 1.154 173 F HN 0.584 nan 8.300 nan 0.000 0.453 174 T N -1.160 113.265 114.554 -0.215 0.000 2.802 174 T HA 0.144 4.495 4.350 0.000 0.000 0.305 174 T C 1.208 175.955 174.700 0.078 0.000 1.053 174 T CA -0.713 61.361 62.100 -0.042 0.000 1.058 174 T CB 0.913 69.826 68.868 0.075 0.000 0.988 174 T HN 0.374 nan 8.240 nan 0.000 0.539 175 V N 1.424 121.444 119.914 0.177 0.000 2.324 175 V HA -0.183 3.938 4.120 0.000 0.000 0.250 175 V C 2.558 178.611 176.094 -0.069 0.000 1.060 175 V CA 2.294 64.635 62.300 0.068 0.000 1.042 175 V CB -0.875 30.989 31.823 0.069 0.000 0.650 175 V HN 0.880 nan 8.190 nan 0.000 0.450 176 D N -0.366 120.005 120.400 -0.048 0.000 2.117 176 D HA -0.149 4.491 4.640 0.000 0.000 0.197 176 D C 2.261 178.507 176.300 -0.090 0.000 0.987 176 D CA 1.243 55.184 54.000 -0.097 0.000 0.829 176 D CB -0.161 40.610 40.800 -0.047 0.000 0.961 176 D HN 0.568 nan 8.370 nan 0.000 0.460 177 E N -0.018 120.169 120.200 -0.021 0.000 2.106 177 E HA -0.096 4.254 4.350 0.000 0.000 0.192 177 E C 2.237 178.809 176.600 -0.047 0.000 0.984 177 E CA 0.485 56.888 56.400 0.005 0.000 0.806 177 E CB 0.199 29.969 29.700 0.117 0.000 0.750 177 E HN 0.065 nan 8.360 nan 0.000 0.458 178 V N 1.431 121.313 119.914 -0.054 0.000 2.307 178 V HA -0.247 3.873 4.120 0.000 0.000 0.245 178 V C 2.074 178.015 176.094 -0.255 0.000 1.045 178 V CA 1.657 63.894 62.300 -0.106 0.000 1.024 178 V CB -0.354 31.438 31.823 -0.053 0.000 0.651 178 V HN 0.175 nan 8.190 nan 0.000 0.449 179 K N -0.096 120.116 120.400 -0.313 0.000 2.063 179 K HA -0.251 4.069 4.320 0.000 0.000 0.208 179 K C 2.383 178.847 176.600 -0.226 0.000 1.048 179 K CA 1.881 57.872 56.287 -0.492 0.000 0.928 179 K CB -0.286 31.651 32.500 -0.939 0.000 0.713 179 K HN 0.311 nan 8.250 nan 0.000 0.442 180 R N 0.901 121.304 120.500 -0.162 0.000 2.081 180 R HA -0.164 4.176 4.340 0.000 0.000 0.235 180 R C 2.251 178.533 176.300 -0.030 0.000 1.131 180 R CA 1.457 57.523 56.100 -0.056 0.000 0.960 180 R CB 0.061 30.334 30.300 -0.045 0.000 0.856 180 R HN 0.159 nan 8.270 nan 0.000 0.436 181 Q N 0.403 120.161 119.800 -0.071 0.000 2.119 181 Q HA -0.129 4.212 4.340 0.000 0.000 0.201 181 Q C 2.232 178.183 176.000 -0.081 0.000 0.972 181 Q CA 1.365 57.148 55.803 -0.033 0.000 0.847 181 Q CB -0.151 28.562 28.738 -0.043 0.000 0.903 181 Q HN 0.476 nan 8.270 nan 0.000 0.433 182 I N 0.939 121.356 120.570 -0.256 0.000 2.179 182 I HA -0.287 3.883 4.170 0.000 0.000 0.242 182 I C 2.129 178.229 176.117 -0.029 0.000 1.088 182 I CA 1.464 62.600 61.300 -0.273 0.000 1.357 182 I CB -0.305 37.479 38.000 -0.360 0.000 1.051 182 I HN 0.141 nan 8.210 nan 0.000 0.409 183 D N 1.030 121.477 120.400 0.077 0.000 2.092 183 D HA -0.176 4.464 4.640 0.000 0.000 0.193 183 D C 2.258 178.594 176.300 0.059 0.000 0.994 183 D CA 1.518 55.572 54.000 0.091 0.000 0.828 183 D CB -0.119 40.776 40.800 0.160 0.000 0.963 183 D HN 0.205 nan 8.370 nan 0.000 0.450 184 L N 0.051 121.320 121.223 0.077 0.000 2.012 184 L HA -0.160 4.180 4.340 0.000 0.000 0.210 184 L C 2.655 179.691 176.870 0.277 0.000 1.073 184 L CA 1.300 56.217 54.840 0.128 0.000 0.748 184 L CB -0.654 41.467 42.059 0.103 0.000 0.891 184 L HN 0.057 nan 8.230 nan 0.000 0.431 185 A N 0.303 123.289 122.820 0.277 0.000 1.940 185 A HA -0.251 4.069 4.320 0.000 0.000 0.219 185 A C 2.532 180.243 177.584 0.213 0.000 1.176 185 A CA 2.135 54.349 52.037 0.296 0.000 0.631 185 A CB -0.807 18.305 19.000 0.185 0.000 0.814 185 A HN 0.557 nan 8.150 nan 0.000 0.446 186 S N -0.327 115.447 115.700 0.123 0.000 2.400 186 S HA -0.269 4.201 4.470 0.000 0.000 0.232 186 S C 1.773 176.367 174.600 -0.010 0.000 1.025 186 S CA 1.539 59.809 58.200 0.117 0.000 0.993 186 S CB -0.588 62.717 63.200 0.175 0.000 0.808 186 S HN 0.695 nan 8.310 nan 0.000 0.478 187 Q N -0.507 119.211 119.800 -0.136 0.000 2.436 187 Q HA 0.048 4.388 4.340 0.000 0.000 0.209 187 Q C 0.353 175.932 176.000 -0.701 0.000 0.965 187 Q CA 0.942 56.474 55.803 -0.450 0.000 0.910 187 Q CB -0.191 28.221 28.738 -0.542 0.000 0.980 187 Q HN 0.808 nan 8.270 nan 0.000 0.491 188 Y N -0.351 119.930 120.300 -0.033 0.000 2.636 188 Y HA 0.244 4.794 4.550 0.000 0.000 0.260 188 Y C -0.068 175.777 175.900 -0.092 0.000 1.177 188 Y CA -0.428 57.639 58.100 -0.056 0.000 1.209 188 Y CB 0.372 38.854 38.460 0.037 0.000 1.166 188 Y HN -0.088 nan 8.280 nan 0.000 0.531 189 K N -0.680 119.690 120.400 -0.050 0.000 3.341 189 K HA -0.183 4.137 4.320 0.000 0.000 0.305 189 K C -0.400 176.279 176.600 0.131 0.000 1.270 189 K CA 0.274 56.538 56.287 -0.039 0.000 0.897 189 K CB -1.524 30.762 32.500 -0.357 0.000 1.264 189 K HN 0.189 nan 8.250 nan 0.000 0.468 190 I N 2.607 123.263 120.570 0.144 0.000 2.683 190 I HA -0.078 4.093 4.170 0.000 0.000 0.286 190 I C 1.412 177.596 176.117 0.111 0.000 1.175 190 I CA 0.820 62.199 61.300 0.131 0.000 1.429 190 I CB 0.259 38.343 38.000 0.139 0.000 1.371 190 I HN 0.295 nan 8.210 nan 0.000 0.569 191 N N 4.789 123.520 118.700 0.051 0.000 2.170 191 N HA 0.069 4.809 4.740 0.000 0.000 0.222 191 N C -0.358 175.111 175.510 -0.068 0.000 1.218 191 N CA -0.205 52.864 53.050 0.032 0.000 0.889 191 N CB 0.756 39.287 38.487 0.073 0.000 1.083 191 N HN 0.328 nan 8.380 nan 0.000 0.520 192 K N 0.633 120.956 120.400 -0.128 0.000 2.501 192 K HA 0.349 4.670 4.320 0.000 0.000 0.252 192 K C -1.902 174.743 176.600 0.074 0.000 0.934 192 K CA -0.456 55.726 56.287 -0.175 0.000 0.797 192 K CB 1.959 34.000 32.500 -0.764 0.000 1.270 192 K HN 0.053 nan 8.250 nan 0.000 0.431 193 F N 2.798 122.736 119.950 -0.020 0.000 2.496 193 F HA 0.262 4.789 4.527 0.000 0.000 0.341 193 F C -0.373 175.502 175.800 0.125 0.000 1.134 193 F CA -0.782 57.239 58.000 0.035 0.000 0.968 193 F CB 0.944 39.950 39.000 0.009 0.000 1.205 193 F HN 0.554 nan 8.300 nan 0.000 0.436 194 H N 7.398 126.208 119.070 -0.434 0.000 2.594 194 H HA 0.463 5.019 4.556 0.000 0.000 0.304 194 H C -0.962 173.995 175.328 -0.618 0.000 1.068 194 H CA -0.863 54.977 56.048 -0.346 0.000 1.308 194 H CB 0.908 30.571 29.762 -0.164 0.000 1.409 194 H HN 0.619 nan 8.280 nan 0.000 0.460 195 M N 5.041 124.531 119.600 -0.183 0.000 2.088 195 M HA 0.038 4.518 4.480 0.000 0.000 0.346 195 M C -0.764 175.517 176.300 -0.031 0.000 1.111 195 M CA -0.569 54.600 55.300 -0.218 0.000 1.017 195 M CB 0.940 33.540 32.600 0.001 0.000 1.568 195 M HN 0.670 nan 8.290 nan 0.000 0.445 196 H N 4.138 123.059 119.070 -0.248 0.000 3.008 196 H HA 0.270 4.827 4.556 0.001 0.000 0.268 196 H C 0.205 175.515 175.328 -0.030 0.000 1.323 196 H CA 0.044 56.005 56.048 -0.145 0.000 1.401 196 H CB 0.294 29.897 29.762 -0.264 0.000 1.556 196 H HN 0.738 nan 8.280 nan 0.000 0.502 197 L N 2.958 124.062 121.223 -0.200 0.000 2.567 197 L HA 0.138 4.479 4.340 0.000 0.000 0.225 197 L C 0.191 176.854 176.870 -0.344 0.000 1.119 197 L CA 0.215 54.964 54.840 -0.152 0.000 0.871 197 L CB 0.046 41.998 42.059 -0.179 0.000 1.036 197 L HN 0.556 nan 8.230 nan 0.000 0.459 198 S N -2.547 112.871 115.700 -0.469 0.000 2.533 198 S HA 0.590 5.060 4.470 0.000 0.000 0.271 198 S C -1.087 173.378 174.600 -0.225 0.000 1.143 198 S CA -0.940 57.010 58.200 -0.417 0.000 0.891 198 S CB 3.109 65.822 63.200 -0.812 0.000 1.105 198 S HN 0.026 nan 8.310 nan 0.000 0.468 199 D N -0.240 120.180 120.400 0.033 0.000 3.376 199 D HA 0.252 4.892 4.640 0.000 0.000 0.344 199 D C -0.437 175.972 176.300 0.183 0.000 1.428 199 D CA -0.387 53.717 54.000 0.173 0.000 0.949 199 D CB 1.210 42.186 40.800 0.293 0.000 1.451 199 D HN 0.475 nan 8.370 nan 0.000 0.578 200 D N -0.237 120.270 120.400 0.179 0.000 2.178 200 D HA -0.092 4.548 4.640 0.000 0.000 0.202 200 D C 1.229 177.615 176.300 0.144 0.000 0.974 200 D CA 1.362 55.438 54.000 0.127 0.000 0.841 200 D CB 0.275 41.128 40.800 0.088 0.000 0.953 200 D HN 0.217 nan 8.370 nan 0.000 0.478 201 Q N -0.436 119.443 119.800 0.132 0.000 2.319 201 Q HA 0.371 4.711 4.340 0.000 0.000 0.202 201 Q C 0.536 176.591 176.000 0.092 0.000 0.896 201 Q CA 0.013 55.871 55.803 0.092 0.000 0.942 201 Q CB 1.640 30.407 28.738 0.047 0.000 1.083 201 Q HN 0.110 nan 8.270 nan 0.000 0.510 202 G N -0.866 108.015 108.800 0.134 0.000 2.596 202 G HA2 0.291 4.252 3.960 0.000 0.000 0.296 202 G HA3 0.291 4.252 3.960 0.000 0.000 0.296 202 G C -2.429 172.601 174.900 0.216 0.000 1.513 202 G CA -0.802 44.390 45.100 0.154 0.000 0.851 202 G HN 0.058 nan 8.290 nan 0.000 0.548 203 W N 3.088 124.421 121.300 0.056 0.000 2.471 203 W HA 0.566 5.226 4.660 -0.000 0.000 0.318 203 W C -0.434 176.131 176.519 0.076 0.000 1.034 203 W CA -0.991 56.396 57.345 0.070 0.000 1.224 203 W CB 1.789 31.290 29.460 0.068 0.000 1.335 203 W HN 0.477 nan 8.180 nan 0.000 0.452 204 R N 4.745 125.219 120.500 -0.044 0.000 2.472 204 R HA 0.169 4.509 4.340 0.000 0.000 0.279 204 R C -0.437 176.026 176.300 0.270 0.000 0.953 204 R CA -0.402 55.785 56.100 0.144 0.000 1.088 204 R CB 0.607 31.029 30.300 0.203 0.000 1.197 204 R HN 0.361 nan 8.270 nan 0.000 0.536 205 I N 1.078 121.781 120.570 0.222 0.000 2.466 205 I HA 0.176 4.346 4.170 0.000 0.000 0.289 205 I C -0.054 176.349 176.117 0.477 0.000 1.026 205 I CA -1.227 60.272 61.300 0.331 0.000 1.078 205 I CB 1.774 39.817 38.000 0.072 0.000 1.249 205 I HN -0.000 nan 8.210 nan 0.000 0.429 206 E N 7.696 128.157 120.200 0.435 0.000 2.480 206 E HA 0.083 4.433 4.350 0.000 0.000 0.258 206 E C -1.202 175.549 176.600 0.252 0.000 0.984 206 E CA 0.121 56.720 56.400 0.332 0.000 0.930 206 E CB 0.475 30.390 29.700 0.359 0.000 0.936 206 E HN 0.444 nan 8.360 nan 0.000 0.466 207 I N 6.177 126.873 120.570 0.210 0.000 2.420 207 I HA 0.094 4.264 4.170 0.000 0.000 0.282 207 I C 0.902 177.104 176.117 0.142 0.000 1.019 207 I CA -0.488 60.907 61.300 0.158 0.000 1.130 207 I CB 1.223 39.298 38.000 0.125 0.000 1.262 207 I HN 0.663 nan 8.210 nan 0.000 0.454 208 K N 2.483 122.953 120.400 0.116 0.000 2.147 208 K HA -0.129 4.191 4.320 0.000 0.000 0.205 208 K C 1.792 178.433 176.600 0.070 0.000 1.049 208 K CA 1.656 57.997 56.287 0.089 0.000 0.936 208 K CB 0.134 32.679 32.500 0.074 0.000 0.722 208 K HN 0.674 nan 8.250 nan 0.000 0.446 209 S N -0.562 115.193 115.700 0.092 0.000 2.522 209 S HA -0.087 4.383 4.470 0.000 0.000 0.227 209 S C 0.232 174.747 174.600 -0.142 0.000 0.986 209 S CA 0.109 58.316 58.200 0.011 0.000 0.929 209 S CB -0.187 63.062 63.200 0.081 0.000 0.769 209 S HN 0.339 nan 8.310 nan 0.000 0.529 210 W N 1.941 123.204 121.300 -0.063 0.000 1.809 210 W HA 0.447 5.107 4.660 0.000 0.000 0.298 210 W C -2.401 174.175 176.519 0.095 0.000 0.905 210 W CA -1.996 55.313 57.345 -0.061 0.000 1.872 210 W CB 1.146 30.479 29.460 -0.212 0.000 2.092 210 W HN 0.058 nan 8.180 nan 0.000 0.403 211 P HA -0.153 nan 4.420 nan 0.000 0.222 211 P C 0.933 178.277 177.300 0.073 0.000 1.147 211 P CA 1.489 64.659 63.100 0.116 0.000 0.790 211 P CB 0.535 32.267 31.700 0.054 0.000 0.780 212 D N -0.410 120.072 120.400 0.137 0.000 2.348 212 D HA -0.005 4.636 4.640 0.000 0.000 0.216 212 D C 2.048 178.295 176.300 -0.088 0.000 0.970 212 D CA 0.401 54.335 54.000 -0.111 0.000 0.889 212 D CB -0.465 40.033 40.800 -0.503 0.000 0.912 212 D HN 0.216 nan 8.370 nan 0.000 0.524 213 L N 0.232 121.477 121.223 0.037 0.000 2.079 213 L HA -0.194 4.146 4.340 0.000 0.000 0.210 213 L C 2.042 178.821 176.870 -0.151 0.000 1.081 213 L CA 0.724 55.421 54.840 -0.239 0.000 0.752 213 L CB -0.181 41.441 42.059 -0.728 0.000 0.896 213 L HN 0.082 nan 8.230 nan 0.000 0.433 214 I N -1.052 119.434 120.570 -0.140 0.000 2.385 214 I HA -0.099 4.071 4.170 0.000 0.000 0.244 214 I C 2.526 178.492 176.117 -0.251 0.000 1.089 214 I CA 0.930 62.068 61.300 -0.270 0.000 1.410 214 I CB -1.135 36.524 38.000 -0.568 0.000 1.117 214 I HN 0.173 nan 8.210 nan 0.000 0.429 215 E N 0.765 120.849 120.200 -0.194 0.000 2.160 215 E HA -0.136 4.214 4.350 0.000 0.000 0.195 215 E C 2.222 178.744 176.600 -0.129 0.000 0.991 215 E CA 1.337 57.645 56.400 -0.153 0.000 0.810 215 E CB 0.122 29.750 29.700 -0.120 0.000 0.742 215 E HN 0.520 nan 8.360 nan 0.000 0.466 216 I N -1.357 119.134 120.570 -0.132 0.000 3.366 216 I HA 0.081 4.252 4.170 0.000 0.000 0.267 216 I C 2.211 178.287 176.117 -0.069 0.000 1.149 216 I CA 0.628 61.862 61.300 -0.110 0.000 1.436 216 I CB -0.161 37.751 38.000 -0.147 0.000 1.379 216 I HN -0.006 nan 8.210 nan 0.000 0.460 217 G N 0.547 109.315 108.800 -0.053 0.000 2.598 217 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 217 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 217 G C 1.579 176.533 174.900 0.090 0.000 1.131 217 G CA 1.008 46.129 45.100 0.036 0.000 0.785 217 G HN 0.462 nan 8.290 nan 0.000 0.539 218 S N -0.382 115.332 115.700 0.023 0.000 2.535 218 S HA 0.198 4.668 4.470 0.000 0.000 0.214 218 S C 1.554 176.130 174.600 -0.040 0.000 0.980 218 S CA -0.083 58.121 58.200 0.007 0.000 0.907 218 S CB 0.179 63.342 63.200 -0.061 0.000 0.790 218 S HN 0.052 nan 8.310 nan 0.000 0.510 219 K N 1.788 122.166 120.400 -0.037 0.000 2.522 219 K HA 0.345 4.665 4.320 0.000 0.000 0.194 219 K C 0.862 177.447 176.600 -0.024 0.000 1.026 219 K CA 0.318 56.581 56.287 -0.041 0.000 1.119 219 K CB 0.133 32.607 32.500 -0.043 0.000 0.856 219 K HN 0.558 nan 8.250 nan 0.000 0.513 220 G N 0.294 109.087 108.800 -0.012 0.000 2.870 220 G HA2 0.539 4.499 3.960 0.000 0.000 0.299 220 G HA3 0.539 4.499 3.960 0.000 0.000 0.299 220 G C -1.358 173.541 174.900 -0.001 0.000 1.324 220 G CA -0.519 44.579 45.100 -0.004 0.000 0.808 220 G HN 0.114 nan 8.290 nan 0.000 0.535 221 Q N -2.137 117.654 119.800 -0.016 0.000 2.907 221 Q HA 0.470 4.810 4.340 0.000 0.000 0.310 221 Q C -1.450 174.478 176.000 -0.121 0.000 0.861 221 Q CA -0.928 54.834 55.803 -0.069 0.000 0.769 221 Q CB 1.094 29.784 28.738 -0.080 0.000 1.465 221 Q HN 0.562 nan 8.270 nan 0.000 0.449 222 V N 1.747 121.491 119.914 -0.282 0.000 2.617 222 V HA 0.365 4.485 4.120 0.000 0.000 0.304 222 V C 1.183 177.233 176.094 -0.073 0.000 1.040 222 V CA 1.999 64.170 62.300 -0.215 0.000 1.149 222 V CB -0.434 31.215 31.823 -0.290 0.000 0.914 222 V HN 1.069 nan 8.190 nan 0.000 0.487 223 G N 4.662 113.473 108.800 0.019 0.000 2.598 223 G HA2 -0.093 3.867 3.960 0.000 0.000 0.244 223 G HA3 -0.093 3.867 3.960 0.000 0.000 0.244 223 G C 0.872 175.803 174.900 0.052 0.000 1.302 223 G CA 0.068 45.209 45.100 0.069 0.000 0.903 223 G HN 1.302 nan 8.290 nan 0.000 0.575 224 G N 0.633 109.472 108.800 0.066 0.000 2.453 224 G HA2 0.409 4.369 3.960 0.000 0.000 0.215 224 G HA3 0.409 4.369 3.960 0.000 0.000 0.215 224 G C 1.779 176.706 174.900 0.045 0.000 1.201 224 G CA 1.848 46.977 45.100 0.047 0.000 0.784 224 G HN 2.365 nan 8.290 nan 0.000 0.545 225 G N 0.839 109.681 108.800 0.069 0.000 3.455 225 G HA2 0.061 4.021 3.960 0.000 0.000 0.225 225 G HA3 0.061 4.021 3.960 0.000 0.000 0.225 225 G C -0.506 174.415 174.900 0.035 0.000 1.138 225 G CA 0.306 45.445 45.100 0.064 0.000 0.883 225 G HN 0.356 nan 8.290 nan 0.000 0.527 226 P HA 0.125 nan 4.420 nan 0.000 0.240 226 P C 1.422 178.709 177.300 -0.022 0.000 1.190 226 P CA 1.242 64.344 63.100 0.004 0.000 0.781 226 P CB 0.045 31.748 31.700 0.006 0.000 0.931 227 G N 0.009 108.804 108.800 -0.009 0.000 2.527 227 G HA2 0.139 4.100 3.960 0.000 0.000 0.268 227 G HA3 0.139 4.100 3.960 0.000 0.000 0.268 227 G C 0.115 174.853 174.900 -0.269 0.000 1.175 227 G CA 0.048 45.113 45.100 -0.059 0.000 0.962 227 G HN 0.751 nan 8.290 nan 0.000 0.560 228 G N -2.631 105.858 108.800 -0.519 0.000 2.369 228 G HA2 0.702 4.662 3.960 0.000 0.000 0.293 228 G HA3 0.702 4.662 3.960 0.000 0.000 0.293 228 G C -0.865 173.389 174.900 -1.077 0.000 1.301 228 G CA 0.426 44.878 45.100 -1.080 0.000 0.913 228 G HN 2.648 nan 8.290 nan 0.000 0.540 229 Y N -2.325 117.231 120.300 -1.240 0.000 2.713 229 Y HA 0.742 5.292 4.550 -0.000 0.000 0.335 229 Y C -1.953 173.733 175.900 -0.357 0.000 1.222 229 Y CA -2.005 55.725 58.100 -0.616 0.000 1.061 229 Y CB 0.828 39.165 38.460 -0.204 0.000 1.314 229 Y HN 0.769 nan 8.280 nan 0.000 0.453 230 Y N 1.421 121.840 120.300 0.198 0.000 2.331 230 Y HA 0.498 5.048 4.550 0.000 0.000 0.338 230 Y C 0.765 176.750 175.900 0.141 0.000 0.992 230 Y CA -0.821 57.348 58.100 0.114 0.000 1.121 230 Y CB 1.561 40.198 38.460 0.295 0.000 1.184 230 Y HN 0.768 nan 8.280 nan 0.000 0.469 231 T N -1.109 113.522 114.554 0.129 0.000 2.802 231 T HA 0.026 4.377 4.350 0.000 0.000 0.305 231 T C 0.989 175.870 174.700 0.301 0.000 1.053 231 T CA -0.462 61.791 62.100 0.256 0.000 1.058 231 T CB 0.731 69.695 68.868 0.160 0.000 0.988 231 T HN 0.776 nan 8.240 nan 0.000 0.539 232 Q N 0.060 120.019 119.800 0.264 0.000 2.170 232 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 232 Q C 2.272 178.419 176.000 0.245 0.000 0.976 232 Q CA 1.275 57.227 55.803 0.249 0.000 0.858 232 Q CB -0.042 28.805 28.738 0.182 0.000 0.907 232 Q HN 0.672 nan 8.270 nan 0.000 0.433 233 E N 1.034 121.345 120.200 0.185 0.000 2.072 233 E HA -0.171 4.179 4.350 0.000 0.000 0.191 233 E C 1.949 178.629 176.600 0.133 0.000 0.985 233 E CA 1.036 57.520 56.400 0.140 0.000 0.801 233 E CB -0.070 29.693 29.700 0.104 0.000 0.750 233 E HN 0.473 nan 8.360 nan 0.000 0.452 234 Q N -0.383 119.512 119.800 0.158 0.000 2.084 234 Q HA -0.136 4.205 4.340 0.000 0.000 0.202 234 Q C 2.058 178.128 176.000 0.116 0.000 0.978 234 Q CA 1.123 57.011 55.803 0.142 0.000 0.844 234 Q CB -0.270 28.597 28.738 0.216 0.000 0.898 234 Q HN 0.203 nan 8.270 nan 0.000 0.426 235 F N 1.837 121.826 119.950 0.066 0.000 2.095 235 F HA -0.208 4.319 4.527 0.000 0.000 0.298 235 F C 1.886 177.693 175.800 0.012 0.000 1.104 235 F CA 1.519 59.525 58.000 0.010 0.000 1.232 235 F CB 0.056 39.099 39.000 0.072 0.000 0.987 235 F HN -0.145 nan 8.300 nan 0.000 0.475 236 K N -0.300 120.158 120.400 0.096 0.000 2.103 236 K HA -0.232 4.088 4.320 0.000 0.000 0.207 236 K C 1.815 178.362 176.600 -0.088 0.000 1.048 236 K CA 1.606 57.889 56.287 -0.006 0.000 0.930 236 K CB -0.477 32.076 32.500 0.089 0.000 0.716 236 K HN 0.298 nan 8.250 nan 0.000 0.444 237 D N 1.184 121.550 120.400 -0.057 0.000 2.117 237 D HA -0.111 4.529 4.640 0.000 0.000 0.197 237 D C 1.751 177.987 176.300 -0.106 0.000 0.987 237 D CA 0.986 54.952 54.000 -0.057 0.000 0.829 237 D CB -0.023 40.757 40.800 -0.033 0.000 0.961 237 D HN 0.102 nan 8.370 nan 0.000 0.460 238 I N -0.286 120.163 120.570 -0.201 0.000 2.163 238 I HA -0.256 3.914 4.170 0.000 0.000 0.243 238 I C 2.502 178.487 176.117 -0.221 0.000 1.085 238 I CA 0.576 61.731 61.300 -0.241 0.000 1.347 238 I CB -0.229 37.562 38.000 -0.350 0.000 1.044 238 I HN -0.042 nan 8.210 nan 0.000 0.408 239 V N 0.020 119.714 119.914 -0.365 0.000 2.287 239 V HA -0.346 3.774 4.120 0.000 0.000 0.248 239 V C 2.627 178.628 176.094 -0.154 0.000 1.053 239 V CA 2.375 64.504 62.300 -0.284 0.000 1.027 239 V CB -0.674 30.951 31.823 -0.331 0.000 0.646 239 V HN 0.495 nan 8.190 nan 0.000 0.447 240 S N -1.461 114.168 115.700 -0.118 0.000 2.368 240 S HA -0.255 4.215 4.470 0.000 0.000 0.225 240 S C 1.996 176.546 174.600 -0.084 0.000 1.030 240 S CA 1.861 60.008 58.200 -0.089 0.000 0.999 240 S CB -0.461 62.707 63.200 -0.052 0.000 0.844 240 S HN 0.653 nan 8.310 nan 0.000 0.459 241 Y N 1.945 122.141 120.300 -0.173 0.000 2.181 241 Y HA -0.034 4.516 4.550 0.000 0.000 0.288 241 Y C 2.458 178.236 175.900 -0.204 0.000 1.146 241 Y CA 1.385 59.382 58.100 -0.173 0.000 1.164 241 Y CB -0.864 37.497 38.460 -0.164 0.000 0.982 241 Y HN 0.333 nan 8.280 nan 0.000 0.515 242 A N 0.248 123.020 122.820 -0.080 0.000 1.933 242 A HA -0.126 4.195 4.320 0.000 0.000 0.218 242 A C 2.399 179.820 177.584 -0.271 0.000 1.175 242 A CA 1.771 53.708 52.037 -0.166 0.000 0.628 242 A CB -1.465 17.481 19.000 -0.090 0.000 0.814 242 A HN 0.577 nan 8.150 nan 0.000 0.444 243 A N -0.020 122.640 122.820 -0.266 0.000 1.978 243 A HA -0.187 4.134 4.320 0.000 0.000 0.220 243 A C 1.814 179.046 177.584 -0.588 0.000 1.170 243 A CA 1.641 53.461 52.037 -0.362 0.000 0.636 243 A CB -0.536 18.303 19.000 -0.269 0.000 0.810 243 A HN 0.659 nan 8.150 nan 0.000 0.448 244 E N -0.816 119.077 120.200 -0.511 0.000 2.338 244 E HA -0.118 4.232 4.350 0.000 0.000 0.197 244 E C 1.388 177.551 176.600 -0.730 0.000 1.007 244 E CA 0.741 56.808 56.400 -0.555 0.000 0.849 244 E CB -0.046 29.400 29.700 -0.423 0.000 0.774 244 E HN 0.539 nan 8.360 nan 0.000 0.506 245 R N -0.528 119.517 120.500 -0.759 0.000 2.468 245 R HA 0.122 4.462 4.340 0.000 0.000 0.280 245 R C -0.654 175.194 176.300 -0.753 0.000 0.963 245 R CA -0.203 55.287 56.100 -1.016 0.000 1.083 245 R CB 0.163 30.210 30.300 -0.421 0.000 1.200 245 R HN 0.125 nan 8.270 nan 0.000 0.541 246 Y N -0.174 119.769 120.300 -0.595 0.000 3.389 246 Y HA -0.263 4.287 4.550 0.001 0.000 0.213 246 Y C -0.273 175.532 175.900 -0.158 0.000 1.272 246 Y CA 0.180 58.097 58.100 -0.305 0.000 1.444 246 Y CB -1.741 36.572 38.460 -0.244 0.000 1.445 246 Y HN 0.170 nan 8.280 nan 0.000 0.583 247 I N 0.780 121.286 120.570 -0.107 0.000 2.362 247 I HA 0.189 4.359 4.170 0.000 0.000 0.289 247 I C 0.450 176.557 176.117 -0.017 0.000 0.994 247 I CA -0.690 60.590 61.300 -0.032 0.000 1.158 247 I CB 1.554 39.535 38.000 -0.031 0.000 1.315 247 I HN 0.179 nan 8.210 nan 0.000 0.451 248 E N 5.940 126.156 120.200 0.027 0.000 2.316 248 E HA 0.278 4.628 4.350 0.000 0.000 0.275 248 E C -1.238 175.427 176.600 0.109 0.000 1.029 248 E CA -0.481 55.959 56.400 0.068 0.000 0.871 248 E CB 1.258 31.023 29.700 0.108 0.000 1.022 248 E HN 0.325 nan 8.360 nan 0.000 0.418 249 V N 6.518 126.503 119.914 0.119 0.000 2.370 249 V HA 0.247 4.367 4.120 0.000 0.000 0.279 249 V C -0.217 175.996 176.094 0.198 0.000 1.029 249 V CA -0.549 61.852 62.300 0.169 0.000 0.870 249 V CB 0.938 32.821 31.823 0.100 0.000 0.984 249 V HN 0.554 nan 8.190 nan 0.000 0.451 250 I N 8.716 129.400 120.570 0.190 0.000 2.359 250 I HA 0.392 4.563 4.170 0.000 0.000 0.284 250 I C -2.180 174.037 176.117 0.166 0.000 1.018 250 I CA -1.957 59.451 61.300 0.181 0.000 1.173 250 I CB 1.721 39.800 38.000 0.131 0.000 1.326 250 I HN 0.432 nan 8.210 nan 0.000 0.462 251 P HA 0.182 nan 4.420 nan 0.000 0.279 251 P C -0.775 176.570 177.300 0.076 0.000 1.239 251 P CA -0.439 62.754 63.100 0.156 0.000 0.789 251 P CB 1.331 33.087 31.700 0.093 0.000 0.933 252 E N 2.900 123.127 120.200 0.045 0.000 2.176 252 E HA 0.367 4.717 4.350 0.000 0.000 0.267 252 E C -0.931 175.602 176.600 -0.112 0.000 0.893 252 E CA -0.746 55.660 56.400 0.011 0.000 0.761 252 E CB 0.852 30.575 29.700 0.039 0.000 1.133 252 E HN 0.261 nan 8.360 nan 0.000 0.409 253 I N 4.270 124.797 120.570 -0.071 0.000 2.371 253 I HA 0.175 4.345 4.170 0.000 0.000 0.282 253 I C -0.067 176.077 176.117 0.044 0.000 1.031 253 I CA -0.699 60.518 61.300 -0.137 0.000 1.180 253 I CB 0.771 38.705 38.000 -0.110 0.000 1.336 253 I HN 0.571 nan 8.210 nan 0.000 0.467 254 D N 8.734 129.155 120.400 0.034 0.000 2.390 254 D HA 0.501 5.141 4.640 0.000 0.000 0.249 254 D C -0.354 176.114 176.300 0.280 0.000 1.144 254 D CA 0.191 54.334 54.000 0.239 0.000 0.880 254 D CB 0.757 41.702 40.800 0.243 0.000 1.182 254 D HN 0.522 nan 8.370 nan 0.000 0.451 255 M N 1.956 121.783 119.600 0.379 0.000 2.603 255 M HA 0.389 4.870 4.480 0.000 0.000 0.275 255 M C -2.670 173.865 176.300 0.392 0.000 1.226 255 M CA -1.479 54.021 55.300 0.334 0.000 0.870 255 M CB 2.767 35.638 32.600 0.453 0.000 1.716 255 M HN -0.134 nan 8.290 nan 0.000 0.482 256 P HA 0.155 nan 4.420 nan 0.000 0.240 256 P C 0.592 177.806 177.300 -0.144 0.000 1.190 256 P CA 0.762 63.584 63.100 -0.465 0.000 0.781 256 P CB 0.221 31.237 31.700 -1.141 0.000 0.931 257 G N -0.798 108.013 108.800 0.018 0.000 2.543 257 G HA2 0.155 4.116 3.960 0.000 0.000 0.290 257 G HA3 0.155 4.116 3.960 0.000 0.000 0.290 257 G C -0.186 174.743 174.900 0.049 0.000 1.310 257 G CA -0.294 44.785 45.100 -0.036 0.000 1.025 257 G HN 0.247 nan 8.290 nan 0.000 0.502 258 H N -1.385 117.613 119.070 -0.121 0.000 2.713 258 H HA -0.177 4.379 4.556 0.000 0.000 0.311 258 H C 1.175 176.496 175.328 -0.011 0.000 1.175 258 H CA 1.290 57.284 56.048 -0.090 0.000 1.143 258 H CB -1.788 27.979 29.762 0.008 0.000 1.434 258 H HN 0.645 nan 8.280 nan 0.000 0.418 259 T N -4.681 109.882 114.554 0.015 0.000 3.132 259 T HA 0.073 4.423 4.350 0.000 0.000 0.274 259 T C 1.353 176.092 174.700 0.065 0.000 1.011 259 T CA 0.243 62.398 62.100 0.091 0.000 0.899 259 T CB 0.312 69.214 68.868 0.056 0.000 1.089 259 T HN 0.224 nan 8.240 nan 0.000 0.543 260 N N 2.271 120.987 118.700 0.027 0.000 2.149 260 N HA -0.084 4.657 4.740 0.000 0.000 0.188 260 N C 2.107 177.676 175.510 0.098 0.000 1.019 260 N CA 1.610 54.702 53.050 0.070 0.000 0.857 260 N CB -0.417 38.159 38.487 0.147 0.000 0.997 260 N HN 0.536 nan 8.380 nan 0.000 0.426 261 A N 0.190 123.103 122.820 0.153 0.000 1.902 261 A HA -0.017 4.303 4.320 0.000 0.000 0.217 261 A C 2.319 179.987 177.584 0.141 0.000 1.181 261 A CA 1.870 54.014 52.037 0.178 0.000 0.623 261 A CB -1.209 17.958 19.000 0.278 0.000 0.818 261 A HN 0.436 nan 8.150 nan 0.000 0.443 262 A N -0.206 122.716 122.820 0.170 0.000 1.902 262 A HA -0.029 4.292 4.320 0.000 0.000 0.217 262 A C 2.100 179.620 177.584 -0.108 0.000 1.181 262 A CA 1.477 53.487 52.037 -0.046 0.000 0.623 262 A CB -0.619 18.336 19.000 -0.075 0.000 0.818 262 A HN 0.483 nan 8.150 nan 0.000 0.443 263 L N -0.974 120.209 121.223 -0.066 0.000 2.275 263 L HA -0.112 4.228 4.340 0.000 0.000 0.215 263 L C 2.723 179.572 176.870 -0.034 0.000 1.119 263 L CA 0.801 55.602 54.840 -0.066 0.000 0.790 263 L CB -0.361 41.673 42.059 -0.040 0.000 0.919 263 L HN 0.429 nan 8.230 nan 0.000 0.443 264 A N -1.387 121.423 122.820 -0.017 0.000 2.178 264 A HA 0.019 4.339 4.320 0.000 0.000 0.211 264 A C 2.331 179.870 177.584 -0.074 0.000 1.157 264 A CA 0.880 52.901 52.037 -0.027 0.000 0.780 264 A CB -0.064 18.936 19.000 0.000 0.000 0.828 264 A HN 0.301 nan 8.150 nan 0.000 0.476 265 S N -1.743 113.901 115.700 -0.092 0.000 2.441 265 S HA 0.206 4.677 4.470 0.000 0.000 0.224 265 S C -0.336 174.010 174.600 -0.424 0.000 1.043 265 S CA 0.378 58.449 58.200 -0.215 0.000 0.948 265 S CB -0.111 63.008 63.200 -0.134 0.000 0.810 265 S HN 0.528 nan 8.310 nan 0.000 0.504 266 Y N 0.720 120.978 120.300 -0.070 0.000 2.332 266 Y HA 0.485 5.036 4.550 0.001 0.000 0.326 266 Y C 1.223 177.094 175.900 -0.049 0.000 0.978 266 Y CA -0.942 57.145 58.100 -0.022 0.000 1.205 266 Y CB 1.115 39.623 38.460 0.080 0.000 1.131 266 Y HN 0.132 nan 8.280 nan 0.000 0.462 267 G N 1.849 110.687 108.800 0.063 0.000 2.442 267 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 267 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 267 G C 1.315 176.245 174.900 0.049 0.000 1.141 267 G CA 1.061 46.180 45.100 0.031 0.000 0.763 267 G HN 0.802 nan 8.290 nan 0.000 0.554 268 E N 0.378 120.639 120.200 0.103 0.000 2.401 268 E HA -0.025 4.325 4.350 0.000 0.000 0.199 268 E C 2.006 178.631 176.600 0.042 0.000 1.023 268 E CA 0.353 56.804 56.400 0.085 0.000 0.859 268 E CB -0.326 29.450 29.700 0.127 0.000 0.780 268 E HN 0.469 nan 8.360 nan 0.000 0.523 269 L N 0.786 122.007 121.223 -0.004 0.000 2.554 269 L HA 0.094 4.434 4.340 0.000 0.000 0.226 269 L C 0.615 177.436 176.870 -0.082 0.000 1.137 269 L CA 0.028 54.799 54.840 -0.116 0.000 0.863 269 L CB -0.347 41.537 42.059 -0.293 0.000 0.985 269 L HN 0.103 nan 8.230 nan 0.000 0.451 270 N N -0.286 118.392 118.700 -0.036 0.000 2.370 270 N HA 0.227 4.967 4.740 0.000 0.000 0.303 270 N C -1.889 173.616 175.510 -0.009 0.000 1.103 270 N CA -1.343 51.691 53.050 -0.026 0.000 0.848 270 N CB 1.782 40.258 38.487 -0.019 0.000 1.235 270 N HN -0.302 nan 8.380 nan 0.000 0.496 271 P HA -0.149 nan 4.420 nan 0.000 0.216 271 P C 0.571 177.873 177.300 0.004 0.000 1.150 271 P CA 1.406 64.507 63.100 0.002 0.000 0.837 271 P CB 0.150 31.851 31.700 0.002 0.000 0.786 272 D N -2.022 118.378 120.400 0.000 0.000 2.340 272 D HA 0.084 4.724 4.640 0.000 0.000 0.220 272 D C 1.401 177.702 176.300 0.002 0.000 1.039 272 D CA 0.560 54.560 54.000 0.000 0.000 0.866 272 D CB -1.053 39.745 40.800 -0.003 0.000 0.913 272 D HN 0.220 nan 8.370 nan 0.000 0.523 273 G N 0.073 108.876 108.800 0.005 0.000 2.189 273 G HA2 -0.339 3.621 3.960 0.000 0.000 0.267 273 G HA3 -0.339 3.621 3.960 0.000 0.000 0.267 273 G C 0.153 175.056 174.900 0.005 0.000 0.975 273 G CA 0.477 45.583 45.100 0.010 0.000 0.644 273 G HN 0.502 nan 8.290 nan 0.000 0.537 274 K N 0.358 120.756 120.400 -0.004 0.000 2.138 274 K HA 0.522 4.842 4.320 0.000 0.000 0.263 274 K C 0.743 177.333 176.600 -0.016 0.000 0.965 274 K CA -0.906 55.375 56.287 -0.011 0.000 0.868 274 K CB 1.134 33.626 32.500 -0.014 0.000 1.083 274 K HN 0.212 nan 8.250 nan 0.000 0.443 275 R N 2.042 122.526 120.500 -0.027 0.000 2.570 275 R HA 0.030 4.370 4.340 0.000 0.000 0.277 275 R C 0.184 176.468 176.300 -0.027 0.000 1.039 275 R CA -0.011 56.067 56.100 -0.036 0.000 1.065 275 R CB 0.311 30.576 30.300 -0.060 0.000 0.964 275 R HN 0.244 nan 8.270 nan 0.000 0.428 276 K N 1.568 121.956 120.400 -0.020 0.000 2.319 276 K HA 0.107 4.427 4.320 0.000 0.000 0.265 276 K C 0.110 176.702 176.600 -0.014 0.000 1.000 276 K CA -0.060 56.222 56.287 -0.008 0.000 0.943 276 K CB 0.882 33.391 32.500 0.015 0.000 0.950 276 K HN 0.677 nan 8.250 nan 0.000 0.485 277 A N 3.392 126.203 122.820 -0.015 0.000 2.445 277 A HA 0.171 4.491 4.320 0.000 0.000 0.242 277 A C 0.553 178.135 177.584 -0.003 0.000 1.075 277 A CA -0.338 51.688 52.037 -0.018 0.000 0.777 277 A CB 0.093 19.077 19.000 -0.026 0.000 1.013 277 A HN 0.592 nan 8.150 nan 0.000 0.493 278 M N 1.734 121.332 119.600 -0.003 0.000 2.252 278 M HA 0.151 4.631 4.480 0.000 0.000 0.333 278 M C 0.394 176.703 176.300 0.014 0.000 1.111 278 M CA 0.692 55.999 55.300 0.013 0.000 1.140 278 M CB -0.019 32.584 32.600 0.006 0.000 1.538 278 M HN 0.569 nan 8.290 nan 0.000 0.448 279 R N 1.444 121.967 120.500 0.039 0.000 2.494 279 R HA 0.380 4.721 4.340 0.000 0.000 0.305 279 R C 0.588 176.905 176.300 0.029 0.000 0.959 279 R CA -0.120 55.999 56.100 0.032 0.000 0.864 279 R CB 1.197 31.549 30.300 0.087 0.000 1.159 279 R HN 0.817 nan 8.270 nan 0.000 0.446 280 T N -3.256 111.301 114.554 0.005 0.000 3.091 280 T HA 0.053 4.403 4.350 0.000 0.000 0.277 280 T C 0.448 175.146 174.700 -0.003 0.000 0.996 280 T CA -0.483 61.616 62.100 -0.001 0.000 0.897 280 T CB 0.114 68.981 68.868 -0.003 0.000 1.109 280 T HN 0.534 nan 8.240 nan 0.000 0.534 281 D N 1.966 122.364 120.400 -0.004 0.000 2.440 281 D HA 0.135 4.775 4.640 0.000 0.000 0.269 281 D C 0.846 177.153 176.300 0.011 0.000 1.249 281 D CA 0.149 54.145 54.000 -0.007 0.000 1.055 281 D CB 0.652 41.431 40.800 -0.035 0.000 1.104 281 D HN 0.211 nan 8.370 nan 0.000 0.561 282 T N -4.526 110.031 114.554 0.004 0.000 3.132 282 T HA 0.528 4.878 4.350 0.000 0.000 0.274 282 T C 0.758 175.457 174.700 -0.002 0.000 1.011 282 T CA -0.245 61.859 62.100 0.006 0.000 0.899 282 T CB -0.308 68.557 68.868 -0.004 0.000 1.089 282 T HN 0.646 nan 8.240 nan 0.000 0.543 283 A N 1.747 124.579 122.820 0.021 0.000 2.466 283 A HA 0.625 4.945 4.320 0.000 0.000 0.238 283 A C 0.534 178.192 177.584 0.124 0.000 1.074 283 A CA -0.150 51.910 52.037 0.038 0.000 0.774 283 A CB 0.071 19.074 19.000 0.005 0.000 1.015 283 A HN 1.172 nan 8.150 nan 0.000 0.498 284 V N -1.249 118.669 119.914 0.007 0.000 3.102 284 V HA 0.914 5.034 4.120 0.000 0.000 0.312 284 V C 0.738 176.710 176.094 -0.204 0.000 1.135 284 V CA 0.052 62.251 62.300 -0.169 0.000 1.022 284 V CB 0.986 32.676 31.823 -0.221 0.000 1.056 284 V HN 2.599 nan 8.190 nan 0.000 0.436 285 G N 1.319 109.827 108.800 -0.487 0.000 2.194 285 G HA2 -0.308 3.652 3.960 0.000 0.000 0.236 285 G HA3 -0.308 3.652 3.960 0.000 0.000 0.236 285 G C 0.295 175.039 174.900 -0.260 0.000 0.987 285 G CA 1.116 46.013 45.100 -0.338 0.000 0.635 285 G HN 2.136 nan 8.290 nan 0.000 0.520 286 Y N 1.633 121.811 120.300 -0.202 0.000 2.510 286 Y HA 0.581 5.131 4.550 0.001 0.000 0.273 286 Y C 1.379 177.207 175.900 -0.119 0.000 1.119 286 Y CA 0.168 58.186 58.100 -0.137 0.000 1.286 286 Y CB -0.447 37.944 38.460 -0.116 0.000 1.061 286 Y HN 0.575 nan 8.280 nan 0.000 0.542 287 S N 0.144 115.505 115.700 -0.565 0.000 2.617 287 S HA 0.642 5.112 4.470 0.000 0.000 0.283 287 S C -0.221 174.256 174.600 -0.206 0.000 1.189 287 S CA -0.268 57.745 58.200 -0.311 0.000 1.036 287 S CB 2.035 64.977 63.200 -0.431 0.000 1.014 287 S HN 0.329 nan 8.310 nan 0.000 0.522 288 T N 1.658 116.138 114.554 -0.123 0.000 2.982 288 T HA 0.433 4.783 4.350 0.000 0.000 0.321 288 T C -0.676 173.949 174.700 -0.124 0.000 1.229 288 T CA -0.782 61.243 62.100 -0.125 0.000 1.044 288 T CB 0.517 69.327 68.868 -0.096 0.000 1.184 288 T HN 0.675 nan 8.240 nan 0.000 0.477 289 L N 3.652 124.768 121.223 -0.177 0.000 2.472 289 L HA 0.437 4.778 4.340 0.000 0.000 0.260 289 L C 0.930 177.724 176.870 -0.127 0.000 1.209 289 L CA -0.507 54.233 54.840 -0.167 0.000 0.817 289 L CB 0.341 42.289 42.059 -0.185 0.000 1.106 289 L HN 0.566 nan 8.230 nan 0.000 0.479 290 M N 2.433 121.986 119.600 -0.077 0.000 2.156 290 M HA 0.133 4.613 4.480 0.000 0.000 0.345 290 M C -1.637 174.698 176.300 0.058 0.000 1.398 290 M CA -1.484 53.809 55.300 -0.011 0.000 1.148 290 M CB 0.871 33.471 32.600 -0.000 0.000 1.663 290 M HN 0.271 nan 8.290 nan 0.000 0.464 291 P HA -0.054 nan 4.420 nan 0.000 0.223 291 P C 0.574 178.177 177.300 0.506 0.000 1.151 291 P CA 0.966 64.285 63.100 0.366 0.000 0.787 291 P CB 0.282 32.173 31.700 0.318 0.000 0.788 292 R N -0.943 119.728 120.500 0.285 0.000 2.546 292 R HA 0.469 4.810 4.340 0.000 0.000 0.320 292 R C 0.176 176.616 176.300 0.235 0.000 1.021 292 R CA -0.329 55.919 56.100 0.246 0.000 1.088 292 R CB 0.262 30.604 30.300 0.069 0.000 1.278 292 R HN 0.040 nan 8.270 nan 0.000 0.557 293 A N 0.975 123.939 122.820 0.240 0.000 2.288 293 A HA 0.379 4.700 4.320 0.000 0.000 0.320 293 A C 0.872 178.608 177.584 0.253 0.000 1.217 293 A CA -0.503 51.642 52.037 0.180 0.000 0.840 293 A CB 1.157 20.214 19.000 0.095 0.000 1.179 293 A HN -0.053 nan 8.150 nan 0.000 0.504 294 E N 1.653 122.002 120.200 0.249 0.000 2.204 294 E HA -0.179 4.171 4.350 0.000 0.000 0.195 294 E C 1.539 178.276 176.600 0.229 0.000 0.990 294 E CA 0.962 57.536 56.400 0.291 0.000 0.821 294 E CB -0.194 29.624 29.700 0.197 0.000 0.750 294 E HN 0.785 nan 8.360 nan 0.000 0.477 295 I N 1.249 121.914 120.570 0.157 0.000 2.335 295 I HA -0.250 3.920 4.170 0.000 0.000 0.251 295 I C 1.875 178.052 176.117 0.101 0.000 1.129 295 I CA 1.465 62.855 61.300 0.150 0.000 1.402 295 I CB -0.458 37.620 38.000 0.130 0.000 1.069 295 I HN -0.021 nan 8.210 nan 0.000 0.424 296 T N -0.061 114.486 114.554 -0.011 0.000 2.684 296 T HA -0.221 4.130 4.350 0.000 0.000 0.267 296 T C 1.693 176.278 174.700 -0.192 0.000 1.036 296 T CA 2.211 64.210 62.100 -0.168 0.000 1.148 296 T CB -0.532 68.121 68.868 -0.359 0.000 0.863 296 T HN 0.378 nan 8.240 nan 0.000 0.436 297 Y N 1.105 121.477 120.300 0.120 0.000 2.314 297 Y HA 0.012 4.562 4.550 -0.000 0.000 0.293 297 Y C 2.720 178.642 175.900 0.036 0.000 1.129 297 Y CA 0.413 58.535 58.100 0.036 0.000 1.201 297 Y CB -0.548 37.908 38.460 -0.007 0.000 0.999 297 Y HN 0.122 nan 8.280 nan 0.000 0.541 298 Q N 0.239 120.160 119.800 0.201 0.000 2.050 298 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 298 Q C 2.103 178.193 176.000 0.150 0.000 0.980 298 Q CA 1.840 57.757 55.803 0.189 0.000 0.840 298 Q CB -0.876 28.007 28.738 0.242 0.000 0.898 298 Q HN 0.450 nan 8.270 nan 0.000 0.424 299 F N -0.279 119.614 119.950 -0.096 0.000 2.065 299 F HA -0.231 4.297 4.527 0.001 0.000 0.298 299 F C 1.890 177.437 175.800 -0.420 0.000 1.112 299 F CA 1.812 59.468 58.000 -0.573 0.000 1.212 299 F CB -0.635 37.836 39.000 -0.883 0.000 0.975 299 F HN -0.014 nan 8.300 nan 0.000 0.476 300 V N 0.624 120.374 119.914 -0.273 0.000 2.332 300 V HA -0.343 3.777 4.120 0.000 0.000 0.248 300 V C 2.411 178.327 176.094 -0.296 0.000 1.055 300 V CA 2.325 64.447 62.300 -0.296 0.000 1.038 300 V CB -0.889 30.876 31.823 -0.097 0.000 0.651 300 V HN 0.511 nan 8.190 nan 0.000 0.450 301 E N 0.036 120.132 120.200 -0.173 0.000 2.077 301 E HA -0.271 4.079 4.350 0.000 0.000 0.193 301 E C 1.849 178.289 176.600 -0.267 0.000 0.989 301 E CA 1.682 57.976 56.400 -0.176 0.000 0.800 301 E CB -0.123 29.572 29.700 -0.008 0.000 0.746 301 E HN 0.605 nan 8.360 nan 0.000 0.452 302 D N -0.036 120.252 120.400 -0.187 0.000 2.117 302 D HA -0.142 4.498 4.640 0.000 0.000 0.197 302 D C 2.067 178.221 176.300 -0.244 0.000 0.987 302 D CA 1.099 55.026 54.000 -0.123 0.000 0.829 302 D CB -0.229 40.657 40.800 0.144 0.000 0.961 302 D HN 0.125 nan 8.370 nan 0.000 0.460 303 V N 1.235 120.891 119.914 -0.431 0.000 2.261 303 V HA -0.216 3.904 4.120 0.000 0.000 0.246 303 V C 2.571 178.504 176.094 -0.267 0.000 1.047 303 V CA 1.168 63.253 62.300 -0.358 0.000 1.015 303 V CB -0.367 31.168 31.823 -0.480 0.000 0.642 303 V HN 0.176 nan 8.190 nan 0.000 0.446 304 I N -0.032 120.343 120.570 -0.325 0.000 2.208 304 I HA -0.267 3.903 4.170 0.000 0.000 0.245 304 I C 2.759 178.605 176.117 -0.452 0.000 1.097 304 I CA 1.834 62.932 61.300 -0.337 0.000 1.363 304 I CB -0.481 37.313 38.000 -0.344 0.000 1.051 304 I HN 0.357 nan 8.210 nan 0.000 0.413 305 S N 0.556 115.855 115.700 -0.669 0.000 2.359 305 S HA -0.258 4.212 4.470 0.000 0.000 0.223 305 S C 1.939 176.417 174.600 -0.203 0.000 1.039 305 S CA 1.855 59.682 58.200 -0.622 0.000 1.042 305 S CB -0.249 62.697 63.200 -0.424 0.000 0.915 305 S HN 0.440 nan 8.310 nan 0.000 0.439 306 E N -0.043 120.069 120.200 -0.147 0.000 2.072 306 E HA -0.104 4.246 4.350 0.000 0.000 0.191 306 E C 2.104 178.671 176.600 -0.054 0.000 0.985 306 E CA 1.098 57.465 56.400 -0.054 0.000 0.801 306 E CB -0.259 29.428 29.700 -0.022 0.000 0.750 306 E HN 0.401 nan 8.360 nan 0.000 0.452 307 L N 1.117 122.277 121.223 -0.105 0.000 2.056 307 L HA -0.050 4.290 4.340 0.000 0.000 0.207 307 L C 2.252 179.089 176.870 -0.055 0.000 1.078 307 L CA 1.835 56.599 54.840 -0.127 0.000 0.749 307 L CB -0.710 41.248 42.059 -0.167 0.000 0.901 307 L HN 0.003 nan 8.230 nan 0.000 0.433 308 A N -0.355 122.436 122.820 -0.049 0.000 1.948 308 A HA -0.188 4.132 4.320 0.000 0.000 0.220 308 A C 2.422 180.043 177.584 0.061 0.000 1.177 308 A CA 1.902 53.952 52.037 0.021 0.000 0.636 308 A CB -1.186 17.841 19.000 0.045 0.000 0.815 308 A HN 0.563 nan 8.150 nan 0.000 0.449 309 A N -0.006 122.847 122.820 0.054 0.000 2.070 309 A HA 0.019 4.339 4.320 0.000 0.000 0.220 309 A C 1.877 179.516 177.584 0.092 0.000 1.159 309 A CA 1.459 53.540 52.037 0.074 0.000 0.656 309 A CB -0.662 18.378 19.000 0.067 0.000 0.800 309 A HN 1.108 nan 8.150 nan 0.000 0.453 310 I N -5.355 115.282 120.570 0.111 0.000 4.154 310 I HA 0.356 4.527 4.170 0.000 0.000 0.334 310 I C 0.427 176.726 176.117 0.302 0.000 1.371 310 I CA 0.073 61.486 61.300 0.189 0.000 1.110 310 I CB 0.677 38.809 38.000 0.219 0.000 1.085 310 I HN 0.065 nan 8.210 nan 0.000 0.398 311 S N 3.162 119.009 115.700 0.244 0.000 2.718 311 S HA 0.497 4.967 4.470 0.000 0.000 0.294 311 S C -1.602 173.099 174.600 0.167 0.000 1.157 311 S CA -1.197 57.185 58.200 0.304 0.000 1.121 311 S CB 0.994 64.379 63.200 0.309 0.000 1.015 311 S HN 0.102 nan 8.310 nan 0.000 0.479 312 P HA -0.012 nan 4.420 nan 0.000 0.223 312 P C 0.628 177.973 177.300 0.075 0.000 1.151 312 P CA 0.256 63.403 63.100 0.078 0.000 0.787 312 P CB -0.083 31.646 31.700 0.048 0.000 0.788 313 S N 2.076 117.841 115.700 0.108 0.000 2.558 313 S HA 0.029 4.499 4.470 0.000 0.000 0.293 313 S C -1.068 173.572 174.600 0.066 0.000 1.292 313 S CA -0.848 57.427 58.200 0.125 0.000 1.063 313 S CB 0.017 63.337 63.200 0.200 0.000 0.831 313 S HN 0.030 nan 8.310 nan 0.000 0.499 314 P HA 0.007 nan 4.420 nan 0.000 0.234 314 P C -0.609 176.496 177.300 -0.325 0.000 1.167 314 P CA 0.911 63.891 63.100 -0.199 0.000 0.763 314 P CB -0.155 31.348 31.700 -0.328 0.000 0.835 315 Y N -0.571 119.768 120.300 0.066 0.000 2.409 315 Y HA 0.534 5.085 4.550 0.001 0.000 0.339 315 Y C 0.657 176.583 175.900 0.042 0.000 1.033 315 Y CA -1.010 57.118 58.100 0.047 0.000 1.094 315 Y CB 1.778 40.277 38.460 0.064 0.000 1.210 315 Y HN -0.295 nan 8.280 nan 0.000 0.456 316 I N 2.131 122.816 120.570 0.190 0.000 2.466 316 I HA 0.221 4.391 4.170 0.000 0.000 0.289 316 I C -1.007 175.168 176.117 0.097 0.000 1.026 316 I CA -0.601 60.767 61.300 0.112 0.000 1.078 316 I CB 1.414 39.442 38.000 0.047 0.000 1.249 316 I HN 0.704 nan 8.210 nan 0.000 0.429 317 H N 6.785 125.837 119.070 -0.031 0.000 2.604 317 H HA 0.398 4.954 4.556 0.000 0.000 0.306 317 H C -0.070 175.260 175.328 0.003 0.000 1.075 317 H CA -0.415 55.578 56.048 -0.093 0.000 1.357 317 H CB 1.016 30.587 29.762 -0.319 0.000 1.426 317 H HN 0.540 nan 8.280 nan 0.000 0.470 318 L N 5.138 126.528 121.223 0.278 0.000 2.818 318 L HA 0.264 4.604 4.340 0.000 0.000 0.243 318 L C 1.594 178.805 176.870 0.569 0.000 1.185 318 L CA 0.314 55.335 54.840 0.303 0.000 0.988 318 L CB -0.169 41.910 42.059 0.032 0.000 1.292 318 L HN 1.095 nan 8.230 nan 0.000 0.519 319 G N 1.226 110.467 108.800 0.736 0.000 2.574 319 G HA2 -0.257 3.703 3.960 0.000 0.000 0.301 319 G HA3 -0.257 3.703 3.960 0.000 0.000 0.301 319 G C 0.844 176.243 174.900 0.831 0.000 1.166 319 G CA 0.173 45.772 45.100 0.831 0.000 0.971 319 G HN 0.828 nan 8.290 nan 0.000 0.542 320 G N -0.543 108.712 108.800 0.760 0.000 2.159 320 G HA2 0.067 4.027 3.960 0.000 0.000 0.227 320 G HA3 0.067 4.027 3.960 0.000 0.000 0.227 320 G C 0.080 175.336 174.900 0.593 0.000 0.986 320 G CA 1.214 46.680 45.100 0.610 0.000 0.651 320 G HN 2.052 nan 8.290 nan 0.000 0.523 321 D N 0.510 121.223 120.400 0.522 0.000 2.264 321 D HA 0.416 5.056 4.640 0.000 0.000 0.249 321 D C 0.598 177.024 176.300 0.209 0.000 1.070 321 D CA -0.025 54.136 54.000 0.268 0.000 0.912 321 D CB 0.588 41.166 40.800 -0.369 0.000 1.193 321 D HN 0.471 nan 8.370 nan 0.000 0.427 322 E N -0.003 120.288 120.200 0.151 0.000 2.328 322 E HA -0.165 4.186 4.350 0.000 0.000 0.233 322 E C -0.591 175.982 176.600 -0.045 0.000 1.219 322 E CA 0.393 56.811 56.400 0.029 0.000 0.717 322 E CB -1.629 28.060 29.700 -0.020 0.000 1.210 322 E HN 0.358 nan 8.360 nan 0.000 0.381 323 S N 0.780 116.482 115.700 0.004 0.000 3.811 323 S HA 0.089 4.559 4.470 0.000 0.000 0.205 323 S C 0.940 175.504 174.600 -0.060 0.000 1.445 323 S CA -0.440 57.758 58.200 -0.003 0.000 1.097 323 S CB 0.033 63.330 63.200 0.160 0.000 1.350 323 S HN 0.275 nan 8.310 nan 0.000 0.471 324 N N 1.990 120.633 118.700 -0.094 0.000 2.512 324 N HA 0.013 4.753 4.740 0.000 0.000 0.183 324 N C 1.160 176.636 175.510 -0.057 0.000 1.073 324 N CA 0.408 53.410 53.050 -0.080 0.000 0.911 324 N CB -0.012 38.422 38.487 -0.087 0.000 0.964 324 N HN 0.568 nan 8.380 nan 0.000 0.447 325 A N -0.351 122.434 122.820 -0.059 0.000 2.423 325 A HA 0.221 4.541 4.320 0.000 0.000 0.246 325 A C 0.281 177.854 177.584 -0.018 0.000 1.278 325 A CA -0.066 51.950 52.037 -0.035 0.000 0.903 325 A CB 0.135 19.111 19.000 -0.040 0.000 0.997 325 A HN 0.019 nan 8.150 nan 0.000 0.510 326 T N 1.306 115.858 114.554 -0.003 0.000 2.792 326 T HA 0.450 4.800 4.350 0.000 0.000 0.280 326 T C 0.288 175.024 174.700 0.060 0.000 0.990 326 T CA -0.142 61.984 62.100 0.044 0.000 0.960 326 T CB 1.451 70.377 68.868 0.097 0.000 0.939 326 T HN 0.427 nan 8.240 nan 0.000 0.439 327 S N 2.153 117.898 115.700 0.074 0.000 2.579 327 S HA 0.413 4.883 4.470 0.000 0.000 0.275 327 S C 1.817 176.486 174.600 0.114 0.000 1.345 327 S CA -0.287 57.954 58.200 0.068 0.000 1.031 327 S CB 0.664 63.900 63.200 0.060 0.000 0.892 327 S HN 0.832 nan 8.310 nan 0.000 0.529 328 A N 2.775 125.641 122.820 0.077 0.000 1.917 328 A HA 0.008 4.329 4.320 0.000 0.000 0.219 328 A C 2.444 180.140 177.584 0.186 0.000 1.182 328 A CA 2.178 54.278 52.037 0.106 0.000 0.633 328 A CB -1.738 17.294 19.000 0.054 0.000 0.819 328 A HN 1.432 nan 8.150 nan 0.000 0.448 329 A N -0.361 122.545 122.820 0.144 0.000 1.902 329 A HA -0.170 4.150 4.320 0.000 0.000 0.217 329 A C 1.789 179.504 177.584 0.219 0.000 1.181 329 A CA 1.931 54.059 52.037 0.153 0.000 0.623 329 A CB -0.568 18.486 19.000 0.090 0.000 0.818 329 A HN 0.457 nan 8.150 nan 0.000 0.443 330 D N -2.038 118.492 120.400 0.217 0.000 2.183 330 D HA -0.096 4.544 4.640 0.000 0.000 0.203 330 D C 1.616 178.172 176.300 0.427 0.000 0.969 330 D CA 1.178 55.350 54.000 0.286 0.000 0.842 330 D CB -0.355 40.569 40.800 0.206 0.000 0.957 330 D HN 0.636 nan 8.370 nan 0.000 0.484 331 Y N 1.309 121.759 120.300 0.250 0.000 2.200 331 Y HA -0.183 4.367 4.550 0.001 0.000 0.290 331 Y C 1.934 178.053 175.900 0.363 0.000 1.137 331 Y CA 1.760 60.035 58.100 0.293 0.000 1.163 331 Y CB -0.080 38.488 38.460 0.179 0.000 0.988 331 Y HN -0.136 nan 8.280 nan 0.000 0.518 332 D N -1.074 119.583 120.400 0.429 0.000 2.104 332 D HA -0.305 4.336 4.640 0.000 0.000 0.194 332 D C 2.066 178.524 176.300 0.263 0.000 0.994 332 D CA 1.820 56.004 54.000 0.307 0.000 0.830 332 D CB -0.539 40.422 40.800 0.268 0.000 0.959 332 D HN 0.490 nan 8.370 nan 0.000 0.452 333 Y N -0.361 120.048 120.300 0.181 0.000 2.114 333 Y HA -0.183 4.368 4.550 0.001 0.000 0.284 333 Y C 1.958 177.952 175.900 0.157 0.000 1.143 333 Y CA 1.841 60.024 58.100 0.137 0.000 1.135 333 Y CB -0.732 37.814 38.460 0.144 0.000 0.980 333 Y HN 0.113 nan 8.280 nan 0.000 0.499 334 F N -0.376 119.714 119.950 0.233 0.000 2.069 334 F HA -0.275 4.252 4.527 0.001 0.000 0.298 334 F C 2.067 177.881 175.800 0.023 0.000 1.113 334 F CA 2.047 60.161 58.000 0.190 0.000 1.214 334 F CB -0.927 38.230 39.000 0.262 0.000 0.978 334 F HN 0.133 nan 8.300 nan 0.000 0.474 335 F N 0.772 120.724 119.950 0.003 0.000 2.234 335 F HA 0.032 4.560 4.527 0.001 0.000 0.299 335 F C 2.405 178.089 175.800 -0.194 0.000 1.087 335 F CA 1.439 59.356 58.000 -0.138 0.000 1.340 335 F CB -0.848 38.008 39.000 -0.240 0.000 1.031 335 F HN 0.045 nan 8.300 nan 0.000 0.500 336 G N -0.253 108.507 108.800 -0.066 0.000 2.402 336 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 336 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 336 G C 1.846 176.563 174.900 -0.304 0.000 1.162 336 G CA 0.386 45.403 45.100 -0.138 0.000 0.777 336 G HN 0.220 nan 8.290 nan 0.000 0.539 337 R N 0.005 120.220 120.500 -0.475 0.000 2.081 337 R HA -0.067 4.273 4.340 0.000 0.000 0.235 337 R C 2.833 178.859 176.300 -0.456 0.000 1.131 337 R CA 1.628 57.386 56.100 -0.571 0.000 0.960 337 R CB -0.549 29.174 30.300 -0.963 0.000 0.856 337 R HN 0.464 nan 8.270 nan 0.000 0.436 338 V N -2.004 117.577 119.914 -0.555 0.000 2.667 338 V HA -0.090 4.030 4.120 0.000 0.000 0.252 338 V C 1.852 177.702 176.094 -0.405 0.000 1.065 338 V CA 1.817 63.817 62.300 -0.499 0.000 1.083 338 V CB -0.618 30.779 31.823 -0.711 0.000 0.692 338 V HN 0.121 nan 8.190 nan 0.000 0.468 339 T N 1.333 115.630 114.554 -0.427 0.000 2.746 339 T HA -0.029 4.321 4.350 0.000 0.000 0.267 339 T C 2.196 176.796 174.700 -0.166 0.000 1.039 339 T CA 1.956 63.897 62.100 -0.265 0.000 1.142 339 T CB -0.530 68.233 68.868 -0.175 0.000 0.866 339 T HN 0.755 nan 8.240 nan 0.000 0.444 340 A N 1.133 123.847 122.820 -0.177 0.000 1.902 340 A HA -0.041 4.279 4.320 0.000 0.000 0.217 340 A C 2.269 179.800 177.584 -0.088 0.000 1.181 340 A CA 1.258 53.218 52.037 -0.129 0.000 0.623 340 A CB -0.768 18.140 19.000 -0.154 0.000 0.818 340 A HN 0.528 nan 8.150 nan 0.000 0.443 341 I N -0.333 120.180 120.570 -0.095 0.000 2.179 341 I HA -0.272 3.899 4.170 0.000 0.000 0.242 341 I C 3.013 179.180 176.117 0.083 0.000 1.088 341 I CA 1.057 62.361 61.300 0.007 0.000 1.357 341 I CB -0.432 37.548 38.000 -0.033 0.000 1.051 341 I HN 0.353 nan 8.210 nan 0.000 0.409 342 A N 1.075 123.882 122.820 -0.021 0.000 1.883 342 A HA -0.276 4.045 4.320 0.000 0.000 0.217 342 A C 2.044 179.652 177.584 0.040 0.000 1.186 342 A CA 2.404 54.442 52.037 0.002 0.000 0.624 342 A CB -1.219 17.742 19.000 -0.066 0.000 0.822 342 A HN 0.540 nan 8.150 nan 0.000 0.444 343 N N -0.143 118.552 118.700 -0.009 0.000 2.223 343 N HA -0.106 4.634 4.740 0.000 0.000 0.185 343 N C 1.722 177.216 175.510 -0.026 0.000 1.016 343 N CA 1.193 54.229 53.050 -0.023 0.000 0.863 343 N CB -0.132 38.328 38.487 -0.045 0.000 0.983 343 N HN 0.424 nan 8.380 nan 0.000 0.429 344 S N -0.106 115.582 115.700 -0.021 0.000 2.447 344 S HA -0.059 4.411 4.470 0.000 0.000 0.233 344 S C 0.766 175.218 174.600 -0.246 0.000 1.006 344 S CA 0.795 58.925 58.200 -0.117 0.000 0.957 344 S CB -0.115 63.010 63.200 -0.125 0.000 0.773 344 S HN 0.401 nan 8.310 nan 0.000 0.507 345 Y N 0.812 121.081 120.300 -0.051 0.000 2.532 345 Y HA 0.350 4.901 4.550 0.001 0.000 0.283 345 Y C 1.585 177.460 175.900 -0.041 0.000 1.181 345 Y CA -0.121 57.954 58.100 -0.041 0.000 1.256 345 Y CB 0.062 38.498 38.460 -0.040 0.000 1.112 345 Y HN 0.287 nan 8.280 nan 0.000 0.521 346 G N 0.277 109.090 108.800 0.021 0.000 2.143 346 G HA2 -0.242 3.719 3.960 0.000 0.000 0.248 346 G HA3 -0.242 3.719 3.960 0.000 0.000 0.248 346 G C -0.087 174.802 174.900 -0.018 0.000 0.991 346 G CA -0.220 44.873 45.100 -0.012 0.000 0.689 346 G HN 0.076 nan 8.290 nan 0.000 0.522 347 K N 0.451 120.850 120.400 -0.002 0.000 2.270 347 K HA 0.484 4.804 4.320 0.000 0.000 0.255 347 K C 0.413 176.984 176.600 -0.050 0.000 0.936 347 K CA -0.643 55.626 56.287 -0.031 0.000 0.809 347 K CB 1.747 34.253 32.500 0.010 0.000 1.131 347 K HN 0.322 nan 8.250 nan 0.000 0.427 348 K N 0.855 121.190 120.400 -0.108 0.000 2.154 348 K HA 0.362 4.682 4.320 0.000 0.000 0.264 348 K C -0.150 176.511 176.600 0.101 0.000 1.008 348 K CA -0.715 55.546 56.287 -0.044 0.000 0.937 348 K CB 1.045 33.453 32.500 -0.153 0.000 1.002 348 K HN 0.147 nan 8.250 nan 0.000 0.469 349 V N 2.878 122.857 119.914 0.108 0.000 2.427 349 V HA 0.207 4.328 4.120 0.000 0.000 0.286 349 V C -0.226 175.909 176.094 0.068 0.000 1.034 349 V CA -0.846 61.503 62.300 0.082 0.000 0.893 349 V CB 1.602 33.443 31.823 0.031 0.000 0.982 349 V HN 0.443 nan 8.190 nan 0.000 0.452 350 V N 3.585 123.452 119.914 -0.078 0.000 2.532 350 V HA 0.930 5.051 4.120 0.000 0.000 0.295 350 V C 0.591 176.364 176.094 -0.535 0.000 1.041 350 V CA -0.147 61.921 62.300 -0.386 0.000 0.926 350 V CB 1.592 33.021 31.823 -0.658 0.000 0.992 350 V HN 1.025 nan 8.190 nan 0.000 0.457 351 G N 1.874 110.403 108.800 -0.452 0.000 2.733 351 G HA2 0.530 4.490 3.960 0.000 0.000 0.297 351 G HA3 0.530 4.490 3.960 0.000 0.000 0.297 351 G C -1.535 173.288 174.900 -0.129 0.000 1.422 351 G CA -0.805 44.152 45.100 -0.238 0.000 0.942 351 G HN 0.596 nan 8.290 nan 0.000 0.510 352 W N 0.842 122.301 121.300 0.266 0.000 2.148 352 W HA 0.330 4.990 4.660 0.001 0.000 0.347 352 W C 0.991 177.704 176.519 0.323 0.000 1.288 352 W CA 0.010 57.589 57.345 0.389 0.000 1.252 352 W CB 0.502 30.203 29.460 0.403 0.000 1.156 352 W HN 0.759 nan 8.180 nan 0.000 0.580 353 D N 2.009 122.787 120.400 0.630 0.000 2.449 353 D HA 0.003 4.643 4.640 0.000 0.000 0.236 353 D C -1.810 174.711 176.300 0.369 0.000 1.149 353 D CA -0.994 53.197 54.000 0.319 0.000 0.878 353 D CB 0.693 41.551 40.800 0.096 0.000 1.198 353 D HN 0.115 nan 8.370 nan 0.000 0.446 354 P HA 0.045 nan 4.420 nan 0.000 0.248 354 P C 0.433 177.828 177.300 0.158 0.000 1.708 354 P CA -0.265 62.886 63.100 0.085 0.000 1.062 354 P CB 0.057 31.736 31.700 -0.035 0.000 1.562 355 S N 0.138 115.901 115.700 0.105 0.000 2.442 355 S HA -0.170 4.300 4.470 0.000 0.000 0.236 355 S C 1.581 176.120 174.600 -0.101 0.000 1.007 355 S CA 1.129 59.194 58.200 -0.224 0.000 0.965 355 S CB -1.048 61.610 63.200 -0.902 0.000 0.773 355 S HN 0.261 nan 8.310 nan 0.000 0.504 356 D N 2.485 122.888 120.400 0.004 0.000 2.263 356 D HA -0.160 4.481 4.640 0.000 0.000 0.208 356 D C 1.890 178.229 176.300 0.064 0.000 0.971 356 D CA 1.600 55.623 54.000 0.039 0.000 0.867 356 D CB -1.274 39.548 40.800 0.036 0.000 0.929 356 D HN 0.655 nan 8.370 nan 0.000 0.492 357 T N -2.296 112.309 114.554 0.086 0.000 3.072 357 T HA -0.047 4.303 4.350 0.000 0.000 0.266 357 T C 1.110 175.888 174.700 0.129 0.000 1.127 357 T CA 0.209 62.370 62.100 0.101 0.000 1.107 357 T CB -0.395 68.536 68.868 0.105 0.000 0.910 357 T HN 0.108 nan 8.240 nan 0.000 0.513 358 S N 1.748 117.535 115.700 0.143 0.000 2.537 358 S HA 0.186 4.656 4.470 0.000 0.000 0.286 358 S C 1.603 176.274 174.600 0.118 0.000 1.299 358 S CA -0.035 58.259 58.200 0.157 0.000 1.067 358 S CB 0.478 63.795 63.200 0.195 0.000 0.864 358 S HN 0.615 nan 8.310 nan 0.000 0.494 359 S N 3.683 119.447 115.700 0.106 0.000 2.474 359 S HA 0.005 4.476 4.470 0.000 0.000 0.235 359 S C 1.656 176.287 174.600 0.052 0.000 0.997 359 S CA 0.668 58.912 58.200 0.074 0.000 0.949 359 S CB -0.487 62.757 63.200 0.072 0.000 0.766 359 S HN 0.880 nan 8.310 nan 0.000 0.517 360 G N 0.704 109.535 108.800 0.052 0.000 2.985 360 G HA2 0.506 4.466 3.960 0.000 0.000 0.209 360 G HA3 0.506 4.466 3.960 0.000 0.000 0.209 360 G C 0.441 175.361 174.900 0.033 0.000 1.165 360 G CA 0.086 45.194 45.100 0.014 0.000 0.776 360 G HN 0.768 nan 8.290 nan 0.000 0.541 361 A N 0.472 123.337 122.820 0.076 0.000 2.406 361 A HA 0.598 4.918 4.320 0.000 0.000 0.243 361 A C 0.843 178.453 177.584 0.042 0.000 1.082 361 A CA 0.611 52.697 52.037 0.081 0.000 0.786 361 A CB 0.266 19.326 19.000 0.100 0.000 1.029 361 A HN 0.563 nan 8.150 nan 0.000 0.495 362 T N -2.296 112.278 114.554 0.034 0.000 2.910 362 T HA 0.482 4.833 4.350 0.000 0.000 0.287 362 T C 1.079 175.790 174.700 0.019 0.000 1.050 362 T CA 0.147 62.257 62.100 0.017 0.000 1.011 362 T CB 1.072 69.942 68.868 0.003 0.000 1.195 362 T HN 1.282 nan 8.240 nan 0.000 0.540 363 S N -0.494 115.211 115.700 0.009 0.000 2.507 363 S HA -0.068 4.402 4.470 0.000 0.000 0.235 363 S C 0.980 175.582 174.600 0.003 0.000 0.988 363 S CA 0.810 59.013 58.200 0.005 0.000 0.944 363 S CB -0.625 62.574 63.200 -0.001 0.000 0.762 363 S HN 0.698 nan 8.310 nan 0.000 0.526 364 D N 1.731 122.135 120.400 0.007 0.000 2.323 364 D HA 0.177 4.818 4.640 0.000 0.000 0.209 364 D C 0.457 176.793 176.300 0.060 0.000 0.973 364 D CA 0.295 54.304 54.000 0.016 0.000 0.874 364 D CB -0.059 40.736 40.800 -0.008 0.000 0.930 364 D HN 0.364 nan 8.370 nan 0.000 0.521 365 S N -0.262 115.469 115.700 0.051 0.000 2.584 365 S HA 0.285 4.755 4.470 0.000 0.000 0.270 365 S C 0.201 174.822 174.600 0.035 0.000 1.346 365 S CA -0.493 57.749 58.200 0.070 0.000 1.018 365 S CB 1.872 65.120 63.200 0.079 0.000 0.899 365 S HN -0.141 nan 8.310 nan 0.000 0.542 366 V N 2.645 122.556 119.914 -0.005 0.000 2.604 366 V HA 0.412 4.532 4.120 0.000 0.000 0.305 366 V C -0.564 175.465 176.094 -0.108 0.000 1.043 366 V CA -0.815 61.428 62.300 -0.094 0.000 0.888 366 V CB 1.684 33.368 31.823 -0.232 0.000 0.995 366 V HN 0.683 nan 8.190 nan 0.000 0.429 367 L N 4.150 125.331 121.223 -0.071 0.000 2.275 367 L HA 0.503 4.843 4.340 0.000 0.000 0.288 367 L C 0.007 176.849 176.870 -0.047 0.000 1.046 367 L CA 0.288 55.106 54.840 -0.037 0.000 0.805 367 L CB 1.318 43.386 42.059 0.016 0.000 1.193 367 L HN 0.816 nan 8.230 nan 0.000 0.426 368 Q N 4.585 124.363 119.800 -0.037 0.000 2.390 368 Q HA 0.219 4.560 4.340 0.000 0.000 0.249 368 Q C -0.641 175.571 176.000 0.352 0.000 0.996 368 Q CA 0.069 55.910 55.803 0.064 0.000 0.899 368 Q CB 0.318 28.988 28.738 -0.113 0.000 1.216 368 Q HN 0.774 nan 8.270 nan 0.000 0.465 369 N N 4.808 123.670 118.700 0.271 0.000 2.439 369 N HA 0.063 4.803 4.740 0.000 0.000 0.243 369 N C 0.517 176.242 175.510 0.358 0.000 1.088 369 N CA -0.352 52.847 53.050 0.249 0.000 0.940 369 N CB 0.420 38.974 38.487 0.111 0.000 1.180 369 N HN 0.755 nan 8.380 nan 0.000 0.505 370 W N 2.968 124.444 121.300 0.293 0.000 2.683 370 W HA 0.146 4.806 4.660 0.000 0.000 0.267 370 W C 0.748 177.297 176.519 0.051 0.000 1.243 370 W CA 0.178 57.686 57.345 0.271 0.000 1.380 370 W CB -0.937 28.793 29.460 0.449 0.000 1.063 370 W HN 0.242 nan 8.180 nan 0.000 0.599 371 T N 2.072 116.227 114.554 -0.666 0.000 2.746 371 T HA -0.175 4.175 4.350 0.000 0.000 0.267 371 T C 1.034 175.536 174.700 -0.330 0.000 1.039 371 T CA 2.586 64.261 62.100 -0.708 0.000 1.142 371 T CB -0.748 67.636 68.868 -0.806 0.000 0.866 371 T HN 0.284 nan 8.240 nan 0.000 0.444 372 c N 2.841 121.317 118.600 -0.207 0.000 4.350 372 c HA -0.115 4.456 4.570 0.000 0.000 0.302 372 c C 0.857 174.871 174.090 -0.128 0.000 1.390 372 c CA -0.420 55.836 56.329 -0.123 0.000 2.016 372 c CB -2.900 39.548 42.510 -0.103 0.000 1.271 372 c HN 0.491 nan 8.230 nan 0.000 0.760 373 S N -0.540 115.075 115.700 -0.141 0.000 2.745 373 S HA 0.713 5.184 4.470 0.000 0.000 0.292 373 S C 1.374 175.925 174.600 -0.081 0.000 1.133 373 S CA -0.020 58.110 58.200 -0.117 0.000 0.998 373 S CB 1.399 64.515 63.200 -0.140 0.000 1.087 373 S HN 0.845 nan 8.310 nan 0.000 0.551 374 A N 1.357 124.138 122.820 -0.066 0.000 1.948 374 A HA -0.143 4.177 4.320 0.000 0.000 0.220 374 A C 2.081 179.640 177.584 -0.041 0.000 1.177 374 A CA 2.407 54.416 52.037 -0.046 0.000 0.636 374 A CB -0.993 17.983 19.000 -0.040 0.000 0.815 374 A HN 0.856 nan 8.150 nan 0.000 0.449 375 S N -1.679 113.990 115.700 -0.052 0.000 2.517 375 S HA 0.094 4.565 4.470 0.000 0.000 0.214 375 S C 0.674 175.247 174.600 -0.046 0.000 0.991 375 S CA 0.456 58.631 58.200 -0.043 0.000 0.906 375 S CB -0.652 62.521 63.200 -0.044 0.000 0.789 375 S HN 0.365 nan 8.310 nan 0.000 0.513 376 T N 2.526 117.041 114.554 -0.064 0.000 2.928 376 T HA 0.465 4.815 4.350 0.000 0.000 0.305 376 T C 1.317 175.999 174.700 -0.029 0.000 1.035 376 T CA 0.621 62.682 62.100 -0.066 0.000 1.145 376 T CB 0.395 69.198 68.868 -0.108 0.000 0.963 376 T HN 0.944 nan 8.240 nan 0.000 0.545 377 G N 2.844 111.637 108.800 -0.012 0.000 2.148 377 G HA2 -0.329 3.631 3.960 0.000 0.000 0.254 377 G HA3 -0.329 3.631 3.960 0.000 0.000 0.254 377 G C 1.037 175.942 174.900 0.007 0.000 0.981 377 G CA 0.519 45.623 45.100 0.007 0.000 0.670 377 G HN 0.763 nan 8.290 nan 0.000 0.528 378 T N 0.629 115.183 114.554 0.001 0.000 2.684 378 T HA 0.023 4.374 4.350 0.000 0.000 0.267 378 T C 2.834 177.540 174.700 0.011 0.000 1.036 378 T CA 2.593 64.695 62.100 0.004 0.000 1.148 378 T CB -0.412 68.455 68.868 -0.001 0.000 0.863 378 T HN 1.226 nan 8.240 nan 0.000 0.436 379 A N 1.552 124.382 122.820 0.016 0.000 1.858 379 A HA 0.109 4.429 4.320 0.000 0.000 0.216 379 A C 2.694 180.292 177.584 0.024 0.000 1.190 379 A CA 2.036 54.088 52.037 0.024 0.000 0.617 379 A CB -1.299 17.721 19.000 0.035 0.000 0.827 379 A HN 0.517 nan 8.150 nan 0.000 0.443 380 A N -0.241 122.592 122.820 0.023 0.000 1.892 380 A HA -0.232 4.088 4.320 0.000 0.000 0.218 380 A C 2.131 179.725 177.584 0.017 0.000 1.188 380 A CA 2.051 54.100 52.037 0.020 0.000 0.631 380 A CB -0.519 18.493 19.000 0.020 0.000 0.822 380 A HN 0.571 nan 8.150 nan 0.000 0.447 381 K N -0.562 119.848 120.400 0.016 0.000 2.026 381 K HA -0.080 4.241 4.320 0.000 0.000 0.208 381 K C 2.319 178.927 176.600 0.013 0.000 1.048 381 K CA 1.180 57.476 56.287 0.015 0.000 0.929 381 K CB -0.349 32.160 32.500 0.014 0.000 0.713 381 K HN 0.453 nan 8.250 nan 0.000 0.439 382 A N 1.671 124.499 122.820 0.013 0.000 1.972 382 A HA -0.167 4.154 4.320 0.000 0.000 0.219 382 A C 1.665 179.257 177.584 0.013 0.000 1.169 382 A CA 1.468 53.512 52.037 0.013 0.000 0.635 382 A CB -0.183 18.825 19.000 0.014 0.000 0.810 382 A HN 0.208 nan 8.150 nan 0.000 0.446 383 K N -1.491 118.918 120.400 0.015 0.000 2.404 383 K HA 0.257 4.577 4.320 0.000 0.000 0.194 383 K C 0.922 177.528 176.600 0.009 0.000 1.023 383 K CA 0.430 56.726 56.287 0.014 0.000 1.094 383 K CB 0.076 32.588 32.500 0.020 0.000 0.841 383 K HN 0.613 nan 8.250 nan 0.000 0.523 384 G N 2.047 110.852 108.800 0.008 0.000 2.176 384 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 384 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 384 G C -0.023 174.875 174.900 -0.003 0.000 1.024 384 G CA 0.019 45.120 45.100 0.003 0.000 0.755 384 G HN 0.171 nan 8.290 nan 0.000 0.507 385 M N 0.501 120.101 119.600 0.000 0.000 2.185 385 M HA 0.294 4.774 4.480 0.000 0.000 0.357 385 M C 1.006 177.296 176.300 -0.017 0.000 1.260 385 M CA -0.047 55.248 55.300 -0.008 0.000 1.124 385 M CB 0.788 33.389 32.600 0.002 0.000 1.600 385 M HN 0.046 nan 8.290 nan 0.000 0.467 386 K N 1.759 122.128 120.400 -0.050 0.000 2.469 386 K HA 0.245 4.565 4.320 0.000 0.000 0.274 386 K C -0.926 175.663 176.600 -0.019 0.000 0.983 386 K CA 0.004 56.256 56.287 -0.058 0.000 0.974 386 K CB 0.567 32.935 32.500 -0.221 0.000 0.913 386 K HN 0.410 nan 8.250 nan 0.000 0.493 387 V N 4.634 124.571 119.914 0.039 0.000 2.531 387 V HA 0.366 4.487 4.120 0.000 0.000 0.301 387 V C -0.166 175.953 176.094 0.040 0.000 1.034 387 V CA -0.808 61.512 62.300 0.033 0.000 0.865 387 V CB 1.538 33.388 31.823 0.044 0.000 0.995 387 V HN 0.571 nan 8.190 nan 0.000 0.424 388 I N 5.131 125.681 120.570 -0.034 0.000 2.336 388 I HA 0.481 4.651 4.170 0.000 0.000 0.292 388 I C -0.075 176.054 176.117 0.020 0.000 0.991 388 I CA -0.863 60.375 61.300 -0.103 0.000 1.227 388 I CB 1.922 39.713 38.000 -0.349 0.000 1.366 388 I HN 0.543 nan 8.210 nan 0.000 0.466 389 V N 2.326 122.276 119.914 0.061 0.000 2.481 389 V HA 0.588 4.708 4.120 0.000 0.000 0.286 389 V C 0.086 176.299 176.094 0.198 0.000 1.042 389 V CA -0.123 62.260 62.300 0.138 0.000 0.928 389 V CB 1.498 33.405 31.823 0.140 0.000 0.986 389 V HN 0.741 nan 8.190 nan 0.000 0.462 390 S N 6.493 122.342 115.700 0.248 0.000 2.204 390 S HA 0.423 4.893 4.470 0.000 0.000 0.147 390 S C -2.450 172.307 174.600 0.261 0.000 1.711 390 S CA -0.670 57.720 58.200 0.317 0.000 1.274 390 S CB 0.781 64.317 63.200 0.559 0.000 1.257 390 S HN 0.878 nan 8.310 nan 0.000 0.404 391 P HA 0.265 nan 4.420 nan 0.000 0.286 391 P C 0.955 178.099 177.300 -0.260 0.000 1.293 391 P CA -0.294 62.671 63.100 -0.225 0.000 0.770 391 P CB 0.633 32.069 31.700 -0.440 0.000 1.206 392 A N 0.847 123.451 122.820 -0.359 0.000 1.948 392 A HA -0.270 4.050 4.320 0.000 0.000 0.220 392 A C 1.796 179.192 177.584 -0.313 0.000 1.177 392 A CA 2.490 54.306 52.037 -0.367 0.000 0.636 392 A CB -1.960 16.825 19.000 -0.358 0.000 0.815 392 A HN 0.629 nan 8.150 nan 0.000 0.449 393 N N 0.104 118.493 118.700 -0.518 0.000 2.443 393 N HA 0.070 4.810 4.740 0.000 0.000 0.184 393 N C 1.186 176.425 175.510 -0.452 0.000 1.037 393 N CA 1.167 53.836 53.050 -0.635 0.000 0.896 393 N CB -0.195 37.467 38.487 -1.377 0.000 0.959 393 N HN 0.525 nan 8.380 nan 0.000 0.442 394 A N -1.022 121.597 122.820 -0.336 0.000 2.390 394 A HA 0.179 4.499 4.320 0.000 0.000 0.232 394 A C -0.339 177.277 177.584 0.053 0.000 1.233 394 A CA -0.333 51.666 52.037 -0.064 0.000 0.907 394 A CB -0.037 18.955 19.000 -0.013 0.000 0.967 394 A HN 0.176 nan 8.150 nan 0.000 0.512 395 Y N 1.322 121.543 120.300 -0.132 0.000 2.632 395 Y HA 0.265 4.815 4.550 0.000 0.000 0.336 395 Y C 1.081 176.938 175.900 -0.073 0.000 1.237 395 Y CA -0.542 57.521 58.100 -0.063 0.000 1.595 395 Y CB -0.020 38.350 38.460 -0.151 0.000 1.508 395 Y HN 0.204 nan 8.280 nan 0.000 0.480 396 L N 1.280 122.487 121.223 -0.028 0.000 2.478 396 L HA -0.113 4.228 4.340 0.000 0.000 0.223 396 L C 1.698 178.579 176.870 0.017 0.000 1.140 396 L CA 0.666 55.469 54.840 -0.062 0.000 0.842 396 L CB -0.110 41.889 42.059 -0.100 0.000 0.953 396 L HN 0.542 nan 8.230 nan 0.000 0.452 397 D N -0.828 119.668 120.400 0.159 0.000 2.347 397 D HA -0.099 4.541 4.640 0.000 0.000 0.215 397 D C 0.987 177.452 176.300 0.275 0.000 0.976 397 D CA 0.279 54.522 54.000 0.406 0.000 0.884 397 D CB 0.065 41.118 40.800 0.422 0.000 0.915 397 D HN 0.130 nan 8.370 nan 0.000 0.526 398 M N 1.427 121.087 119.600 0.099 0.000 2.245 398 M HA 0.095 4.576 4.480 0.000 0.000 0.344 398 M C 0.634 176.967 176.300 0.054 0.000 1.170 398 M CA -0.133 55.190 55.300 0.037 0.000 1.135 398 M CB 0.393 32.958 32.600 -0.059 0.000 1.574 398 M HN -0.162 nan 8.290 nan 0.000 0.452 399 K N 2.043 122.519 120.400 0.128 0.000 2.561 399 K HA -0.141 4.180 4.320 0.000 0.000 0.280 399 K C 0.595 177.196 176.600 0.002 0.000 0.975 399 K CA 0.423 56.778 56.287 0.113 0.000 1.024 399 K CB 0.233 32.799 32.500 0.109 0.000 0.883 399 K HN 0.467 nan 8.250 nan 0.000 0.496 400 Y N 1.105 121.344 120.300 -0.102 0.000 2.181 400 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 400 Y C 0.345 175.767 175.900 -0.797 0.000 1.146 400 Y CA 1.335 59.231 58.100 -0.340 0.000 1.164 400 Y CB 0.097 38.452 38.460 -0.175 0.000 0.982 400 Y HN 0.486 nan 8.280 nan 0.000 0.515 401 Y N -3.528 116.747 120.300 -0.042 0.000 2.615 401 Y HA 0.225 4.775 4.550 0.001 0.000 0.341 401 Y C 1.145 176.525 175.900 -0.867 0.000 1.089 401 Y CA -0.989 56.865 58.100 -0.410 0.000 1.049 401 Y CB 1.009 39.393 38.460 -0.128 0.000 1.296 401 Y HN -0.372 nan 8.280 nan 0.000 0.470 402 S N 0.514 115.555 115.700 -1.098 0.000 2.400 402 S HA -0.236 4.234 4.470 0.000 0.000 0.234 402 S C 1.216 175.672 174.600 -0.240 0.000 1.049 402 S CA 2.477 60.227 58.200 -0.749 0.000 1.039 402 S CB -0.413 62.636 63.200 -0.252 0.000 0.856 402 S HN 0.840 nan 8.310 nan 0.000 0.465 403 D N 0.377 120.705 120.400 -0.120 0.000 2.325 403 D HA 0.171 4.812 4.640 0.000 0.000 0.225 403 D C 0.111 176.401 176.300 -0.017 0.000 1.096 403 D CA -0.082 53.895 54.000 -0.038 0.000 0.844 403 D CB -0.494 40.296 40.800 -0.016 0.000 0.925 403 D HN 0.146 nan 8.370 nan 0.000 0.513 404 S N 2.378 118.068 115.700 -0.015 0.000 2.552 404 S HA 0.077 4.547 4.470 0.000 0.000 0.289 404 S C -1.222 173.365 174.600 -0.022 0.000 1.304 404 S CA -0.674 57.529 58.200 0.005 0.000 1.063 404 S CB 1.193 64.440 63.200 0.078 0.000 0.848 404 S HN 0.276 nan 8.310 nan 0.000 0.499 405 P HA 0.094 nan 4.420 nan 0.000 0.229 405 P C 0.202 177.437 177.300 -0.109 0.000 1.160 405 P CA 0.719 63.756 63.100 -0.106 0.000 0.777 405 P CB -0.197 31.401 31.700 -0.170 0.000 0.814 406 I N -5.627 114.890 120.570 -0.087 0.000 3.174 406 I HA 0.836 5.006 4.170 0.000 0.000 0.313 406 I C -0.386 175.843 176.117 0.188 0.000 1.155 406 I CA -1.014 60.290 61.300 0.007 0.000 0.977 406 I CB 1.977 39.945 38.000 -0.053 0.000 1.248 406 I HN 0.047 nan 8.210 nan 0.000 0.453 407 G N 1.661 110.604 108.800 0.237 0.000 2.570 407 G HA2 0.055 4.015 3.960 0.000 0.000 0.686 407 G HA3 0.055 4.015 3.960 0.000 0.000 0.686 407 G C -1.450 173.511 174.900 0.100 0.000 1.257 407 G CA -0.723 44.520 45.100 0.237 0.000 0.846 407 G HN 0.757 nan 8.290 nan 0.000 0.627 408 L N -0.218 121.068 121.223 0.105 0.000 2.421 408 L HA 0.779 5.119 4.340 0.000 0.000 0.267 408 L C 1.345 178.291 176.870 0.127 0.000 1.036 408 L CA -0.460 54.458 54.840 0.131 0.000 0.829 408 L CB 1.659 43.843 42.059 0.209 0.000 1.437 408 L HN 0.926 nan 8.230 nan 0.000 0.488 409 Q N -0.700 119.178 119.800 0.131 0.000 1.950 409 Q HA 0.017 4.357 4.340 0.000 0.000 0.207 409 Q C 0.457 176.452 176.000 -0.008 0.000 0.813 409 Q CA -0.304 55.540 55.803 0.068 0.000 0.989 409 Q CB -0.169 28.704 28.738 0.226 0.000 1.241 409 Q HN 0.857 nan 8.270 nan 0.000 0.418 410 W N 1.033 122.310 121.300 -0.038 0.000 2.825 410 W HA 0.191 4.852 4.660 0.000 0.000 0.243 410 W C 0.247 176.699 176.519 -0.112 0.000 1.293 410 W CA -0.100 57.200 57.345 -0.076 0.000 1.403 410 W CB -0.179 29.236 29.460 -0.074 0.000 1.134 410 W HN 0.058 nan 8.180 nan 0.000 0.666 411 R N 0.908 121.072 120.500 -0.559 0.000 2.613 411 R HA 0.337 4.677 4.340 0.000 0.000 0.361 411 R C 0.980 177.054 176.300 -0.375 0.000 1.072 411 R CA 0.440 56.225 56.100 -0.524 0.000 1.089 411 R CB 0.365 30.178 30.300 -0.811 0.000 1.343 411 R HN 0.166 nan 8.270 nan 0.000 0.571 412 G N 1.257 109.849 108.800 -0.348 0.000 2.632 412 G HA2 -0.286 3.674 3.960 0.000 0.000 0.224 412 G HA3 -0.286 3.674 3.960 0.000 0.000 0.224 412 G C -0.668 174.016 174.900 -0.360 0.000 1.341 412 G CA -0.726 44.080 45.100 -0.489 0.000 0.880 412 G HN 0.103 nan 8.290 nan 0.000 0.566 413 F N -0.495 119.390 119.950 -0.109 0.000 2.425 413 F HA 0.659 5.186 4.527 0.000 0.000 0.331 413 F C 0.723 176.417 175.800 -0.177 0.000 1.085 413 F CA -1.386 56.538 58.000 -0.127 0.000 1.028 413 F CB 2.094 41.037 39.000 -0.094 0.000 1.177 413 F HN 0.338 nan 8.300 nan 0.000 0.487 414 V N 3.313 123.210 119.914 -0.027 0.000 2.385 414 V HA 0.246 4.366 4.120 0.000 0.000 0.277 414 V C -0.145 175.807 176.094 -0.236 0.000 1.012 414 V CA -1.060 61.157 62.300 -0.138 0.000 0.832 414 V CB 0.498 32.227 31.823 -0.158 0.000 1.028 414 V HN 0.892 nan 8.190 nan 0.000 0.436 415 N N 2.121 120.715 118.700 -0.178 0.000 2.418 415 N HA 0.224 4.964 4.740 0.000 0.000 0.283 415 N C 0.805 176.346 175.510 0.050 0.000 1.267 415 N CA -0.275 52.736 53.050 -0.065 0.000 0.975 415 N CB 0.923 39.331 38.487 -0.131 0.000 1.167 415 N HN 0.239 nan 8.380 nan 0.000 0.581 416 T N -0.351 114.359 114.554 0.260 0.000 2.867 416 T HA -0.164 4.186 4.350 0.000 0.000 0.268 416 T C 1.637 176.438 174.700 0.167 0.000 1.057 416 T CA 1.491 63.782 62.100 0.318 0.000 1.136 416 T CB -0.658 68.517 68.868 0.512 0.000 0.874 416 T HN 0.629 nan 8.240 nan 0.000 0.466 417 N N 0.878 119.458 118.700 -0.200 0.000 2.106 417 N HA -0.082 4.658 4.740 0.000 0.000 0.188 417 N C 2.047 177.393 175.510 -0.272 0.000 1.029 417 N CA 0.931 53.501 53.050 -0.799 0.000 0.848 417 N CB -0.058 37.836 38.487 -0.988 0.000 1.007 417 N HN 0.190 nan 8.380 nan 0.000 0.423 418 R N -0.211 120.209 120.500 -0.134 0.000 2.105 418 R HA -0.055 4.286 4.340 0.000 0.000 0.239 418 R C 1.799 178.133 176.300 0.056 0.000 1.135 418 R CA 1.350 57.420 56.100 -0.049 0.000 0.967 418 R CB -0.306 29.945 30.300 -0.081 0.000 0.861 418 R HN 0.354 nan 8.270 nan 0.000 0.442 419 A N -0.834 122.040 122.820 0.089 0.000 2.119 419 A HA -0.150 4.171 4.320 0.000 0.000 0.217 419 A C 1.649 179.486 177.584 0.422 0.000 1.153 419 A CA 0.780 52.939 52.037 0.203 0.000 0.692 419 A CB -0.344 18.735 19.000 0.132 0.000 0.799 419 A HN 0.572 nan 8.150 nan 0.000 0.458 420 Y N -0.055 120.344 120.300 0.165 0.000 2.396 420 Y HA 0.200 4.751 4.550 0.000 0.000 0.292 420 Y C 0.370 176.300 175.900 0.050 0.000 1.128 420 Y CA 0.420 58.534 58.100 0.024 0.000 1.194 420 Y CB 0.349 38.821 38.460 0.019 0.000 1.124 420 Y HN 0.195 nan 8.280 nan 0.000 0.543 421 N N 2.616 121.464 118.700 0.247 0.000 3.178 421 N HA 0.069 4.810 4.740 0.000 0.000 0.300 421 N C -1.301 174.343 175.510 0.223 0.000 1.242 421 N CA 0.176 53.319 53.050 0.155 0.000 1.192 421 N CB -0.754 37.794 38.487 0.100 0.000 1.463 421 N HN 0.476 nan 8.380 nan 0.000 0.539 422 W N -0.465 120.757 121.300 -0.130 0.000 2.937 422 W HA 0.487 5.147 4.660 0.000 0.000 0.360 422 W C -1.768 174.679 176.519 -0.120 0.000 1.215 422 W CA -0.844 56.439 57.345 -0.104 0.000 1.183 422 W CB 0.491 29.897 29.460 -0.090 0.000 1.458 422 W HN -0.014 nan 8.180 nan 0.000 0.574 423 D N 0.115 120.525 120.400 0.017 0.000 2.857 423 D HA 0.496 5.136 4.640 0.000 0.000 0.227 423 D C -2.027 174.299 176.300 0.044 0.000 1.192 423 D CA -1.745 52.141 54.000 -0.190 0.000 0.857 423 D CB 3.461 44.211 40.800 -0.083 0.000 1.645 423 D HN -0.166 nan 8.370 nan 0.000 0.482 424 P HA -0.138 nan 4.420 nan 0.000 0.217 424 P C 1.136 178.498 177.300 0.103 0.000 1.148 424 P CA 1.587 64.720 63.100 0.055 0.000 0.828 424 P CB -0.020 31.508 31.700 -0.287 0.000 0.783 425 T N -4.185 110.423 114.554 0.091 0.000 2.977 425 T HA -0.138 4.212 4.350 0.000 0.000 0.271 425 T C 1.319 176.064 174.700 0.075 0.000 1.105 425 T CA 1.138 63.289 62.100 0.086 0.000 1.116 425 T CB -0.913 68.000 68.868 0.075 0.000 0.878 425 T HN 0.032 nan 8.240 nan 0.000 0.509 426 D N 0.718 121.176 120.400 0.098 0.000 2.144 426 D HA -0.061 4.579 4.640 0.000 0.000 0.199 426 D C 2.303 178.645 176.300 0.071 0.000 0.984 426 D CA 1.068 55.122 54.000 0.090 0.000 0.834 426 D CB -0.804 40.076 40.800 0.133 0.000 0.955 426 D HN 0.570 nan 8.370 nan 0.000 0.465 427 c N 0.320 118.976 118.600 0.093 0.000 2.475 427 c HA 0.272 4.842 4.570 0.000 0.000 0.279 427 c C 0.947 175.053 174.090 0.026 0.000 1.322 427 c CA -0.188 56.169 56.329 0.048 0.000 1.734 427 c CB -0.327 42.222 42.510 0.065 0.000 2.005 427 c HN 0.211 nan 8.230 nan 0.000 0.495 428 I N 0.750 121.345 120.570 0.042 0.000 2.692 428 I HA 0.432 4.602 4.170 0.000 0.000 0.293 428 I C -1.542 174.597 176.117 0.037 0.000 1.200 428 I CA -0.528 60.790 61.300 0.030 0.000 1.036 428 I CB 1.444 39.463 38.000 0.032 0.000 1.258 428 I HN -0.004 nan 8.210 nan 0.000 0.421 429 K N 4.590 125.005 120.400 0.025 0.000 2.156 429 K HA 0.567 4.887 4.320 0.000 0.000 0.254 429 K C 0.413 177.028 176.600 0.024 0.000 0.950 429 K CA -0.056 56.246 56.287 0.026 0.000 0.849 429 K CB 1.652 34.162 32.500 0.017 0.000 1.100 429 K HN 0.933 nan 8.250 nan 0.000 0.434 430 G N 0.473 109.289 108.800 0.027 0.000 2.160 430 G HA2 -0.258 3.703 3.960 0.000 0.000 0.251 430 G HA3 -0.258 3.703 3.960 0.000 0.000 0.251 430 G C 0.113 175.029 174.900 0.027 0.000 1.008 430 G CA 0.480 45.594 45.100 0.023 0.000 0.724 430 G HN 0.822 nan 8.290 nan 0.000 0.514 431 A N -0.650 122.193 122.820 0.038 0.000 2.299 431 A HA 0.765 5.086 4.320 0.000 0.000 0.332 431 A C 0.249 177.867 177.584 0.056 0.000 1.131 431 A CA -0.047 52.015 52.037 0.042 0.000 0.844 431 A CB 0.757 19.785 19.000 0.046 0.000 1.251 431 A HN 0.664 nan 8.150 nan 0.000 0.486 432 N N 1.234 119.966 118.700 0.053 0.000 2.482 432 N HA 0.310 5.050 4.740 0.000 0.000 0.242 432 N C -1.005 174.568 175.510 0.106 0.000 1.100 432 N CA -0.286 52.804 53.050 0.068 0.000 0.946 432 N CB -0.043 38.466 38.487 0.037 0.000 1.227 432 N HN 0.520 nan 8.380 nan 0.000 0.508 433 I N 4.414 125.080 120.570 0.160 0.000 2.322 433 I HA -0.033 4.138 4.170 0.000 0.000 0.292 433 I C 0.951 177.262 176.117 0.325 0.000 1.060 433 I CA -0.422 61.001 61.300 0.205 0.000 1.309 433 I CB 0.535 38.662 38.000 0.212 0.000 1.415 433 I HN 0.667 nan 8.210 nan 0.000 0.492 434 Y N 6.828 127.184 120.300 0.093 0.000 2.263 434 Y HA 0.079 4.629 4.550 0.000 0.000 0.292 434 Y C 1.359 177.382 175.900 0.205 0.000 1.130 434 Y CA 0.747 58.915 58.100 0.114 0.000 1.179 434 Y CB 0.499 38.949 38.460 -0.016 0.000 0.998 434 Y HN 0.693 nan 8.280 nan 0.000 0.532 435 G N -0.568 108.282 108.800 0.083 0.000 2.399 435 G HA2 0.282 4.242 3.960 0.000 0.000 0.256 435 G HA3 0.282 4.242 3.960 0.000 0.000 0.256 435 G C -2.068 172.765 174.900 -0.112 0.000 1.236 435 G CA -0.327 44.735 45.100 -0.063 0.000 0.914 435 G HN -0.039 nan 8.290 nan 0.000 0.482 436 V N 0.515 120.446 119.914 0.027 0.000 2.735 436 V HA 0.769 4.890 4.120 0.000 0.000 0.310 436 V C -0.593 175.653 176.094 0.253 0.000 1.061 436 V CA -0.559 61.816 62.300 0.125 0.000 0.913 436 V CB 1.828 33.714 31.823 0.104 0.000 1.005 436 V HN 0.832 nan 8.190 nan 0.000 0.428 437 E N 1.787 122.133 120.200 0.244 0.000 2.260 437 E HA 0.461 4.812 4.350 0.000 0.000 0.266 437 E C -1.094 175.609 176.600 0.172 0.000 0.887 437 E CA -0.399 56.150 56.400 0.250 0.000 0.777 437 E CB 1.811 31.683 29.700 0.287 0.000 1.205 437 E HN 0.683 nan 8.360 nan 0.000 0.414 438 S N 2.441 118.209 115.700 0.113 0.000 2.528 438 S HA 0.211 4.682 4.470 0.000 0.000 0.277 438 S C -0.172 174.366 174.600 -0.103 0.000 1.297 438 S CA -0.427 57.787 58.200 0.024 0.000 1.052 438 S CB 0.885 64.095 63.200 0.017 0.000 0.917 438 S HN 0.552 nan 8.310 nan 0.000 0.492 439 T N 1.208 115.613 114.554 -0.248 0.000 2.772 439 T HA 0.546 4.896 4.350 0.000 0.000 0.288 439 T C -0.568 173.788 174.700 -0.574 0.000 0.994 439 T CA -0.758 61.013 62.100 -0.550 0.000 0.951 439 T CB 0.598 68.984 68.868 -0.803 0.000 0.933 439 T HN 0.310 nan 8.240 nan 0.000 0.447 440 L N 4.924 125.831 121.223 -0.527 0.000 2.360 440 L HA 0.530 4.871 4.340 0.000 0.000 0.265 440 L C -0.865 175.823 176.870 -0.303 0.000 1.066 440 L CA -0.780 53.902 54.840 -0.265 0.000 0.929 440 L CB -0.089 41.904 42.059 -0.109 0.000 1.306 440 L HN 0.749 nan 8.230 nan 0.000 0.434 441 W N 2.391 123.656 121.300 -0.058 0.000 2.137 441 W HA 0.331 4.991 4.660 0.000 0.000 0.344 441 W C 1.202 177.738 176.519 0.029 0.000 1.286 441 W CA 0.041 57.343 57.345 -0.072 0.000 1.240 441 W CB 0.716 30.108 29.460 -0.113 0.000 1.141 441 W HN 0.563 nan 8.180 nan 0.000 0.579 442 T N -2.340 112.385 114.554 0.284 0.000 3.339 442 T HA 0.164 4.515 4.350 0.000 0.000 0.292 442 T C 0.727 175.548 174.700 0.202 0.000 1.012 442 T CA -0.393 61.862 62.100 0.258 0.000 0.937 442 T CB -0.031 69.185 68.868 0.579 0.000 1.164 442 T HN 0.288 nan 8.240 nan 0.000 0.509 443 E N 2.316 122.546 120.200 0.050 0.000 2.147 443 E HA -0.134 4.216 4.350 0.000 0.000 0.199 443 E C 2.014 178.665 176.600 0.086 0.000 1.005 443 E CA 2.202 58.637 56.400 0.058 0.000 0.810 443 E CB -0.147 29.552 29.700 -0.001 0.000 0.736 443 E HN 0.796 nan 8.360 nan 0.000 0.460 444 T N -2.823 111.585 114.554 -0.242 0.000 3.084 444 T HA 0.243 4.593 4.350 0.000 0.000 0.270 444 T C -0.009 174.577 174.700 -0.190 0.000 1.008 444 T CA -0.490 61.474 62.100 -0.225 0.000 0.900 444 T CB -0.236 68.480 68.868 -0.253 0.000 1.084 444 T HN -0.039 nan 8.240 nan 0.000 0.538 445 F N 0.741 120.762 119.950 0.118 0.000 2.426 445 F HA 0.594 5.121 4.527 0.000 0.000 0.348 445 F C 0.834 176.719 175.800 0.141 0.000 1.124 445 F CA -1.401 56.714 58.000 0.192 0.000 1.008 445 F CB 2.138 41.303 39.000 0.274 0.000 1.139 445 F HN -0.202 nan 8.300 nan 0.000 0.452 446 V N 0.287 120.465 119.914 0.439 0.000 3.151 446 V HA 0.025 4.145 4.120 0.000 0.000 0.241 446 V C 0.767 176.948 176.094 0.146 0.000 1.173 446 V CA 0.775 63.065 62.300 -0.016 0.000 1.154 446 V CB 0.736 32.520 31.823 -0.065 0.000 0.898 446 V HN 0.835 nan 8.190 nan 0.000 0.473 447 T N -3.126 111.501 114.554 0.121 0.000 2.950 447 T HA 0.318 4.669 4.350 0.000 0.000 0.288 447 T C 0.697 175.509 174.700 0.187 0.000 1.035 447 T CA -0.192 61.928 62.100 0.032 0.000 1.028 447 T CB 2.260 70.942 68.868 -0.310 0.000 1.109 447 T HN 0.122 nan 8.240 nan 0.000 0.514 448 Q N 0.129 120.023 119.800 0.156 0.000 2.096 448 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 448 Q C 1.181 177.204 176.000 0.038 0.000 0.982 448 Q CA 2.230 58.085 55.803 0.087 0.000 0.850 448 Q CB -0.313 28.467 28.738 0.070 0.000 0.901 448 Q HN 0.763 nan 8.270 nan 0.000 0.422 449 D N -0.511 119.886 120.400 -0.005 0.000 2.149 449 D HA -0.169 4.471 4.640 0.000 0.000 0.198 449 D C 1.597 177.962 176.300 0.108 0.000 0.990 449 D CA 1.456 55.471 54.000 0.025 0.000 0.839 449 D CB -0.350 40.435 40.800 -0.025 0.000 0.948 449 D HN 0.545 nan 8.370 nan 0.000 0.460 450 H N -0.154 118.938 119.070 0.038 0.000 2.353 450 H HA -0.013 4.543 4.556 0.000 0.000 0.300 450 H C 2.277 177.486 175.328 -0.198 0.000 1.090 450 H CA 0.427 56.448 56.048 -0.045 0.000 1.327 450 H CB 0.058 29.863 29.762 0.072 0.000 1.383 450 H HN 0.085 nan 8.280 nan 0.000 0.508 451 L N 0.536 121.740 121.223 -0.031 0.000 1.989 451 L HA -0.219 4.121 4.340 0.000 0.000 0.211 451 L C 2.024 178.897 176.870 0.005 0.000 1.071 451 L CA 1.177 55.926 54.840 -0.152 0.000 0.749 451 L CB -0.400 41.542 42.059 -0.196 0.000 0.890 451 L HN 0.291 nan 8.230 nan 0.000 0.431 452 D N -0.729 119.748 120.400 0.127 0.000 2.123 452 D HA -0.247 4.393 4.640 0.000 0.000 0.196 452 D C 1.932 178.443 176.300 0.351 0.000 0.992 452 D CA 1.331 55.500 54.000 0.281 0.000 0.833 452 D CB -0.339 40.588 40.800 0.212 0.000 0.954 452 D HN 0.321 nan 8.370 nan 0.000 0.455 453 Y N 0.402 120.793 120.300 0.151 0.000 2.165 453 Y HA -0.228 4.322 4.550 0.000 0.000 0.286 453 Y C 2.087 178.159 175.900 0.287 0.000 1.155 453 Y CA 1.475 59.697 58.100 0.204 0.000 1.164 453 Y CB 0.049 38.578 38.460 0.115 0.000 0.978 453 Y HN -0.113 nan 8.280 nan 0.000 0.513 454 M N -0.870 118.878 119.600 0.247 0.000 2.394 454 M HA -0.022 4.458 4.480 0.000 0.000 0.266 454 M C 2.049 178.335 176.300 -0.023 0.000 1.098 454 M CA 1.104 56.450 55.300 0.076 0.000 1.149 454 M CB -0.821 31.616 32.600 -0.271 0.000 1.369 454 M HN 0.343 nan 8.290 nan 0.000 0.450 455 L N -1.620 119.571 121.223 -0.055 0.000 2.341 455 L HA -0.046 4.294 4.340 0.000 0.000 0.214 455 L C -0.103 176.437 176.870 -0.550 0.000 1.115 455 L CA 0.510 55.171 54.840 -0.298 0.000 0.820 455 L CB -0.064 41.796 42.059 -0.331 0.000 0.944 455 L HN 0.133 nan 8.230 nan 0.000 0.452 456 Y N -0.563 119.824 120.300 0.144 0.000 2.338 456 Y HA 0.297 4.847 4.550 0.000 0.000 0.333 456 Y C -1.830 174.227 175.900 0.262 0.000 0.968 456 Y CA -2.098 56.095 58.100 0.155 0.000 1.123 456 Y CB 1.210 39.758 38.460 0.147 0.000 1.165 456 Y HN -0.176 nan 8.280 nan 0.000 0.452 457 P HA 0.079 nan 4.420 nan 0.000 0.262 457 P C 0.536 177.917 177.300 0.135 0.000 1.304 457 P CA 0.332 63.548 63.100 0.193 0.000 0.859 457 P CB 0.492 32.281 31.700 0.148 0.000 1.310 458 K N 0.011 120.483 120.400 0.120 0.000 2.063 458 K HA -0.139 4.181 4.320 0.000 0.000 0.208 458 K C 1.877 178.465 176.600 -0.021 0.000 1.048 458 K CA 1.087 57.404 56.287 0.050 0.000 0.928 458 K CB -0.737 31.709 32.500 -0.089 0.000 0.713 458 K HN 0.114 nan 8.250 nan 0.000 0.442 459 L N 1.743 122.848 121.223 -0.196 0.000 2.131 459 L HA -0.144 4.196 4.340 0.000 0.000 0.210 459 L C 1.861 178.666 176.870 -0.109 0.000 1.092 459 L CA 1.407 56.122 54.840 -0.208 0.000 0.759 459 L CB -0.314 41.482 42.059 -0.438 0.000 0.903 459 L HN 0.129 nan 8.230 nan 0.000 0.435 460 L N -1.607 119.545 121.223 -0.117 0.000 2.083 460 L HA -0.196 4.145 4.340 0.000 0.000 0.209 460 L C 2.454 179.445 176.870 0.203 0.000 1.083 460 L CA 1.293 56.124 54.840 -0.015 0.000 0.752 460 L CB -1.020 41.011 42.059 -0.046 0.000 0.899 460 L HN 0.211 nan 8.230 nan 0.000 0.433 461 S N 0.088 115.921 115.700 0.223 0.000 2.348 461 S HA -0.174 4.297 4.470 0.000 0.000 0.221 461 S C 1.728 176.347 174.600 0.032 0.000 1.033 461 S CA 1.608 59.852 58.200 0.073 0.000 1.010 461 S CB -0.494 62.840 63.200 0.223 0.000 0.891 461 S HN 0.479 nan 8.310 nan 0.000 0.442 462 N N 1.244 120.009 118.700 0.109 0.000 2.166 462 N HA -0.075 4.666 4.740 0.000 0.000 0.186 462 N C 1.963 177.510 175.510 0.062 0.000 1.019 462 N CA 0.907 54.042 53.050 0.143 0.000 0.856 462 N CB -0.224 38.381 38.487 0.196 0.000 0.993 462 N HN 0.400 nan 8.380 nan 0.000 0.426 463 A N 1.292 124.158 122.820 0.077 0.000 1.933 463 A HA -0.212 4.109 4.320 0.000 0.000 0.218 463 A C 2.035 179.700 177.584 0.134 0.000 1.175 463 A CA 1.447 53.554 52.037 0.117 0.000 0.628 463 A CB -0.475 18.605 19.000 0.134 0.000 0.814 463 A HN 0.377 nan 8.150 nan 0.000 0.444 464 E N -0.344 119.909 120.200 0.088 0.000 2.107 464 E HA -0.094 4.257 4.350 0.000 0.000 0.191 464 E C 1.752 178.319 176.600 -0.056 0.000 0.982 464 E CA 1.131 57.587 56.400 0.095 0.000 0.809 464 E CB -0.110 29.677 29.700 0.146 0.000 0.756 464 E HN 0.279 nan 8.360 nan 0.000 0.459 465 V N 0.547 120.300 119.914 -0.269 0.000 2.392 465 V HA -0.212 3.909 4.120 0.000 0.000 0.249 465 V C 2.277 178.230 176.094 -0.234 0.000 1.059 465 V CA 1.909 63.924 62.300 -0.475 0.000 1.051 465 V CB -0.763 30.500 31.823 -0.934 0.000 0.658 465 V HN 0.520 nan 8.190 nan 0.000 0.455 466 G N -1.795 106.971 108.800 -0.056 0.000 2.408 466 G HA2 -0.227 3.734 3.960 0.000 0.000 0.215 466 G HA3 -0.227 3.734 3.960 0.000 0.000 0.215 466 G C 1.471 176.511 174.900 0.234 0.000 1.156 466 G CA 0.523 45.681 45.100 0.096 0.000 0.793 466 G HN 0.576 nan 8.290 nan 0.000 0.535 467 W N 1.525 122.853 121.300 0.047 0.000 2.601 467 W HA 0.171 4.831 4.660 0.000 0.000 0.292 467 W C -0.214 176.316 176.519 0.018 0.000 1.153 467 W CA 0.968 58.343 57.345 0.050 0.000 1.448 467 W CB -0.179 29.315 29.460 0.058 0.000 1.113 467 W HN -0.054 nan 8.180 nan 0.000 0.548 468 T N 2.352 117.054 114.554 0.248 0.000 2.869 468 T HA 0.444 4.795 4.350 0.000 0.000 0.295 468 T C 0.194 174.893 174.700 -0.001 0.000 0.987 468 T CA -0.260 61.932 62.100 0.154 0.000 1.109 468 T CB 1.451 70.441 68.868 0.203 0.000 0.932 468 T HN 0.169 nan 8.240 nan 0.000 0.518 469 A N 2.891 125.684 122.820 -0.045 0.000 2.483 469 A HA 0.197 4.518 4.320 0.000 0.000 0.238 469 A C 1.737 179.288 177.584 -0.054 0.000 1.070 469 A CA -0.299 51.691 52.037 -0.079 0.000 0.770 469 A CB 0.025 18.971 19.000 -0.090 0.000 1.008 469 A HN 1.007 nan 8.150 nan 0.000 0.497 470 R N 1.774 122.234 120.500 -0.067 0.000 2.103 470 R HA -0.170 4.170 4.340 0.000 0.000 0.242 470 R C 1.922 178.199 176.300 -0.038 0.000 1.142 470 R CA 1.995 58.052 56.100 -0.071 0.000 0.960 470 R CB -0.639 29.623 30.300 -0.063 0.000 0.858 470 R HN 0.877 nan 8.270 nan 0.000 0.439 471 G N -0.177 108.607 108.800 -0.027 0.000 2.498 471 G HA2 -0.195 3.766 3.960 0.000 0.000 0.219 471 G HA3 -0.195 3.766 3.960 0.000 0.000 0.219 471 G C 0.597 175.505 174.900 0.012 0.000 1.119 471 G CA 0.836 45.930 45.100 -0.009 0.000 0.766 471 G HN 0.370 nan 8.290 nan 0.000 0.552 472 D N -0.472 119.940 120.400 0.020 0.000 2.369 472 D HA 0.123 4.763 4.640 0.000 0.000 0.211 472 D C 0.981 177.338 176.300 0.095 0.000 1.077 472 D CA -0.053 53.980 54.000 0.054 0.000 0.842 472 D CB 0.472 41.307 40.800 0.058 0.000 0.947 472 D HN 0.212 nan 8.370 nan 0.000 0.509 473 R N 0.891 121.440 120.500 0.082 0.000 2.368 473 R HA 0.522 4.862 4.340 0.000 0.000 0.302 473 R C -0.388 176.050 176.300 0.230 0.000 1.002 473 R CA -0.405 55.792 56.100 0.162 0.000 0.929 473 R CB 1.139 31.414 30.300 -0.043 0.000 1.073 473 R HN -0.088 nan 8.270 nan 0.000 0.464 474 N N 1.458 120.391 118.700 0.389 0.000 2.600 474 N HA -0.011 4.729 4.740 0.000 0.000 0.272 474 N C 0.167 175.862 175.510 0.308 0.000 1.095 474 N CA -0.585 52.648 53.050 0.305 0.000 0.993 474 N CB 0.828 39.410 38.487 0.158 0.000 1.603 474 N HN 0.740 nan 8.380 nan 0.000 0.526 475 W N 4.378 125.784 121.300 0.177 0.000 2.338 475 W HA -0.182 4.478 4.660 0.000 0.000 0.304 475 W C 0.202 176.715 176.519 -0.010 0.000 1.212 475 W CA 1.678 59.015 57.345 -0.014 0.000 1.264 475 W CB 0.062 29.577 29.460 0.093 0.000 1.142 475 W HN 0.635 nan 8.180 nan 0.000 0.512 476 D N 0.552 120.881 120.400 -0.119 0.000 2.123 476 D HA -0.235 4.405 4.640 0.000 0.000 0.196 476 D C 1.563 177.701 176.300 -0.270 0.000 0.992 476 D CA 2.194 56.055 54.000 -0.232 0.000 0.833 476 D CB -0.840 39.952 40.800 -0.013 0.000 0.954 476 D HN 0.280 nan 8.370 nan 0.000 0.455 477 D N -0.313 120.000 120.400 -0.145 0.000 2.084 477 D HA -0.187 4.453 4.640 0.000 0.000 0.194 477 D C 1.952 178.129 176.300 -0.204 0.000 0.990 477 D CA 0.696 54.628 54.000 -0.115 0.000 0.826 477 D CB -0.375 40.426 40.800 0.001 0.000 0.971 477 D HN 0.116 nan 8.370 nan 0.000 0.453 478 F N 1.286 120.980 119.950 -0.427 0.000 2.095 478 F HA -0.117 4.410 4.527 0.000 0.000 0.298 478 F C 2.227 177.633 175.800 -0.655 0.000 1.104 478 F CA 1.861 59.534 58.000 -0.545 0.000 1.232 478 F CB -0.340 38.096 39.000 -0.940 0.000 0.987 478 F HN -0.106 nan 8.300 nan 0.000 0.475 479 K N 0.114 119.933 120.400 -0.969 0.000 2.044 479 K HA -0.304 4.016 4.320 0.000 0.000 0.210 479 K C 2.162 178.389 176.600 -0.621 0.000 1.049 479 K CA 2.032 57.692 56.287 -1.045 0.000 0.927 479 K CB -0.382 31.321 32.500 -1.329 0.000 0.713 479 K HN 0.302 nan 8.250 nan 0.000 0.443 480 E N 0.771 120.682 120.200 -0.481 0.000 2.072 480 E HA -0.126 4.225 4.350 0.000 0.000 0.191 480 E C 1.962 178.375 176.600 -0.312 0.000 0.985 480 E CA 1.372 57.568 56.400 -0.340 0.000 0.801 480 E CB 0.021 29.573 29.700 -0.247 0.000 0.750 480 E HN 0.262 nan 8.360 nan 0.000 0.452 481 R N -0.338 119.958 120.500 -0.341 0.000 2.105 481 R HA -0.132 4.209 4.340 0.000 0.000 0.239 481 R C 2.324 178.407 176.300 -0.361 0.000 1.135 481 R CA 1.292 57.213 56.100 -0.299 0.000 0.967 481 R CB -0.492 29.643 30.300 -0.275 0.000 0.861 481 R HN 0.234 nan 8.270 nan 0.000 0.442 482 L N 1.197 122.069 121.223 -0.585 0.000 2.056 482 L HA -0.106 4.234 4.340 0.000 0.000 0.207 482 L C 1.925 178.627 176.870 -0.281 0.000 1.078 482 L CA 1.542 56.064 54.840 -0.530 0.000 0.749 482 L CB -0.324 41.284 42.059 -0.751 0.000 0.901 482 L HN 0.103 nan 8.230 nan 0.000 0.433 483 I N -0.272 120.137 120.570 -0.267 0.000 2.118 483 I HA -0.345 3.825 4.170 0.000 0.000 0.241 483 I C 2.355 178.391 176.117 -0.136 0.000 1.070 483 I CA 1.787 62.982 61.300 -0.174 0.000 1.327 483 I CB -0.478 37.402 38.000 -0.199 0.000 1.034 483 I HN 0.343 nan 8.210 nan 0.000 0.405 484 E N -0.492 119.626 120.200 -0.137 0.000 2.209 484 E HA -0.291 4.060 4.350 0.000 0.000 0.196 484 E C 1.905 178.466 176.600 -0.066 0.000 0.993 484 E CA 1.239 57.584 56.400 -0.092 0.000 0.819 484 E CB -0.236 29.415 29.700 -0.082 0.000 0.745 484 E HN 0.541 nan 8.360 nan 0.000 0.477 485 H N -0.068 118.897 119.070 -0.174 0.000 2.529 485 H HA 0.026 4.582 4.556 0.000 0.000 0.277 485 H C 1.746 176.969 175.328 -0.175 0.000 0.999 485 H CA 1.338 57.293 56.048 -0.155 0.000 1.256 485 H CB 0.144 29.800 29.762 -0.175 0.000 1.402 485 H HN -0.006 nan 8.280 nan 0.000 0.566 486 T N 1.323 115.779 114.554 -0.163 0.000 2.653 486 T HA -0.146 4.205 4.350 0.000 0.000 0.268 486 T C -0.608 173.959 174.700 -0.221 0.000 1.035 486 T CA 1.770 63.709 62.100 -0.268 0.000 1.154 486 T CB -0.989 67.762 68.868 -0.194 0.000 0.862 486 T HN 0.416 nan 8.240 nan 0.000 0.441 487 P HA -0.045 nan 4.420 nan 0.000 0.219 487 P C 1.412 178.632 177.300 -0.134 0.000 1.146 487 P CA 1.090 64.135 63.100 -0.093 0.000 0.808 487 P CB -0.071 31.582 31.700 -0.078 0.000 0.779 488 R N -0.795 119.543 120.500 -0.270 0.000 2.092 488 R HA 0.002 4.342 4.340 0.000 0.000 0.231 488 R C 2.318 178.497 176.300 -0.202 0.000 1.119 488 R CA 1.006 56.924 56.100 -0.304 0.000 0.970 488 R CB -0.990 28.952 30.300 -0.597 0.000 0.864 488 R HN 0.250 nan 8.270 nan 0.000 0.440 489 L N 0.653 121.746 121.223 -0.216 0.000 2.046 489 L HA -0.203 4.137 4.340 0.000 0.000 0.208 489 L C 2.730 179.634 176.870 0.056 0.000 1.077 489 L CA 1.202 55.973 54.840 -0.115 0.000 0.747 489 L CB -0.581 41.260 42.059 -0.363 0.000 0.896 489 L HN 0.221 nan 8.230 nan 0.000 0.432 490 Q N 0.490 120.360 119.800 0.117 0.000 2.061 490 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 490 Q C 1.949 177.993 176.000 0.074 0.000 0.984 490 Q CA 1.931 57.852 55.803 0.196 0.000 0.846 490 Q CB -0.445 28.392 28.738 0.165 0.000 0.902 490 Q HN 0.652 nan 8.270 nan 0.000 0.421 491 N N 0.087 118.795 118.700 0.014 0.000 2.223 491 N HA -0.122 4.618 4.740 0.000 0.000 0.185 491 N C 1.396 176.897 175.510 -0.014 0.000 1.016 491 N CA 0.618 53.664 53.050 -0.006 0.000 0.863 491 N CB 0.036 38.507 38.487 -0.027 0.000 0.983 491 N HN 0.144 nan 8.380 nan 0.000 0.429 492 K N 0.063 120.449 120.400 -0.023 0.000 2.486 492 K HA 0.053 4.373 4.320 0.000 0.000 0.194 492 K C 0.888 177.477 176.600 -0.018 0.000 1.033 492 K CA 0.402 56.668 56.287 -0.035 0.000 1.004 492 K CB 0.333 32.799 32.500 -0.057 0.000 0.798 492 K HN 0.237 nan 8.250 nan 0.000 0.495 493 G N 1.937 110.744 108.800 0.011 0.000 2.147 493 G HA2 -0.261 3.700 3.960 0.000 0.000 0.244 493 G HA3 -0.261 3.700 3.960 0.000 0.000 0.244 493 G C 0.037 174.954 174.900 0.028 0.000 1.005 493 G CA -0.237 44.874 45.100 0.019 0.000 0.713 493 G HN 0.236 nan 8.290 nan 0.000 0.515 494 I N 0.687 121.287 120.570 0.050 0.000 2.416 494 I HA 0.202 4.372 4.170 0.000 0.000 0.288 494 I C 0.519 176.736 176.117 0.166 0.000 1.051 494 I CA -0.427 60.910 61.300 0.062 0.000 1.375 494 I CB 0.929 38.896 38.000 -0.056 0.000 1.407 494 I HN -0.174 nan 8.210 nan 0.000 0.516 495 K N 8.203 128.669 120.400 0.111 0.000 2.518 495 K HA 0.189 4.510 4.320 0.000 0.000 0.244 495 K C -0.368 176.297 176.600 0.108 0.000 1.232 495 K CA -0.228 56.085 56.287 0.043 0.000 1.189 495 K CB -0.785 31.749 32.500 0.057 0.000 1.737 495 K HN 0.391 nan 8.250 nan 0.000 0.333 496 F N -0.431 119.598 119.950 0.131 0.000 2.440 496 F HA 0.349 4.876 4.527 0.000 0.000 0.323 496 F C 0.290 176.136 175.800 0.077 0.000 1.192 496 F CA -1.429 56.655 58.000 0.141 0.000 1.252 496 F CB 0.236 39.308 39.000 0.121 0.000 1.214 496 F HN 0.103 nan 8.300 nan 0.000 0.578 497 F N 2.366 122.248 119.950 -0.113 0.000 2.420 497 F HA 0.585 5.112 4.527 0.000 0.000 0.352 497 F C 0.109 175.877 175.800 -0.055 0.000 1.108 497 F CA -1.991 55.711 58.000 -0.497 0.000 1.162 497 F CB 0.494 38.666 39.000 -1.379 0.000 1.118 497 F HN 0.752 nan 8.300 nan 0.000 0.510 498 A N 5.534 128.031 122.820 -0.537 0.000 2.805 498 A HA 0.137 4.457 4.320 0.000 0.000 0.301 498 A C -0.099 176.870 177.584 -1.025 0.000 1.557 498 A CA -0.456 51.331 52.037 -0.418 0.000 1.254 498 A CB -1.045 17.855 19.000 -0.168 0.000 1.114 498 A HN 0.689 nan 8.150 nan 0.000 0.553 499 D N 3.925 123.784 120.400 -0.901 0.000 2.401 499 D HA 0.083 4.723 4.640 0.000 0.000 0.254 499 D C -1.278 174.867 176.300 -0.258 0.000 1.192 499 D CA -1.706 51.858 54.000 -0.726 0.000 0.885 499 D CB 1.170 41.904 40.800 -0.110 0.000 1.147 499 D HN 0.265 nan 8.370 nan 0.000 0.478 500 P HA -0.078 nan 4.420 nan 0.000 0.231 500 P C 1.503 178.830 177.300 0.045 0.000 1.158 500 P CA 0.445 63.491 63.100 -0.090 0.000 0.763 500 P CB 0.295 31.912 31.700 -0.138 0.000 0.805 501 I N -1.022 119.665 120.570 0.195 0.000 3.578 501 I HA 0.009 4.179 4.170 0.000 0.000 0.295 501 I C 0.646 177.007 176.117 0.406 0.000 1.280 501 I CA 0.110 61.595 61.300 0.307 0.000 1.347 501 I CB 0.409 38.631 38.000 0.370 0.000 1.051 501 I HN -0.265 nan 8.210 nan 0.000 0.460 502 V N 0.000 120.085 119.914 0.285 0.000 2.409 502 V HA 0.000 4.120 4.120 0.000 0.000 0.244 502 V CA 0.000 62.449 62.300 0.247 0.000 1.235 502 V CB 0.000 31.910 31.823 0.145 0.000 1.184 502 V HN 0.000 nan 8.190 nan 0.000 0.556