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 3lhu_1_A DATA FIRST_RESID 8 DATA SEQUENCE VMDVMNRLIL AMDLMNRDDA LRVTGEVREY IDTVKIGYPL VLSEGMDIIA DATA SEQUENCE EFRKRFGCRI IADFKVADIP ETNEKICRAT FKAGADAIIV HGFPGADSVR DATA SEQUENCE ACLNVAEEMG REVFLLTEMS HPGAEMFIQG AADEIARMGV DLGVKNYVGP DATA SEQUENCE STRPERLSRL REIIGQDSFL ISPGVGAQGG DPGETLRFAD AFIVGRSIYL DATA SEQUENCE ADNPAAAAAG IIESIKDL 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.876 176.094 -0.364 0.000 1.182 8 V CA 0.000 62.094 62.300 -0.344 0.000 1.235 8 V CB 0.000 31.568 31.823 -0.426 0.000 1.184 9 M N 0.852 120.156 119.600 -0.493 0.000 2.250 9 M HA 0.454 4.975 4.480 0.069 0.000 0.337 9 M C -0.105 176.062 176.300 -0.222 0.000 1.161 9 M CA 0.614 55.740 55.300 -0.291 0.000 1.088 9 M CB 0.112 32.592 32.600 -0.201 0.000 1.639 9 M HN 0.800 nan 8.290 nan 0.000 0.447 10 D N 3.569 123.917 120.400 -0.086 0.000 2.468 10 D HA 0.259 4.940 4.640 0.069 0.000 0.218 10 D C -1.039 175.276 176.300 0.024 0.000 1.155 10 D CA -0.293 53.697 54.000 -0.017 0.000 0.924 10 D CB 0.683 41.475 40.800 -0.013 0.000 1.029 10 D HN 0.515 nan 8.370 nan 0.000 0.515 11 V N 5.779 125.742 119.914 0.081 0.000 2.415 11 V HA 0.046 4.207 4.120 0.069 0.000 0.267 11 V C 1.097 177.218 176.094 0.044 0.000 1.042 11 V CA -0.297 62.053 62.300 0.083 0.000 1.000 11 V CB 0.729 32.642 31.823 0.151 0.000 1.015 11 V HN 0.538 nan 8.190 nan 0.000 0.478 12 M N 6.138 125.753 119.600 0.024 0.000 2.260 12 M HA 0.073 4.594 4.480 0.069 0.000 0.348 12 M C 1.007 177.311 176.300 0.007 0.000 1.342 12 M CA 0.559 55.871 55.300 0.020 0.000 1.040 12 M CB -0.223 32.388 32.600 0.019 0.000 1.810 12 M HN 0.833 nan 8.290 nan 0.000 0.453 13 N N 3.458 122.170 118.700 0.019 0.000 2.713 13 N HA -0.239 4.542 4.740 0.069 0.000 0.251 13 N C -0.519 174.957 175.510 -0.056 0.000 1.117 13 N CA 1.490 54.546 53.050 0.011 0.000 0.770 13 N CB -1.112 37.396 38.487 0.035 0.000 1.137 13 N HN 0.893 nan 8.380 nan 0.000 0.566 14 R N -2.350 118.114 120.500 -0.060 0.000 3.627 14 R HA -0.216 4.165 4.340 0.069 0.000 0.281 14 R C -0.285 175.734 176.300 -0.469 0.000 1.140 14 R CA 1.019 57.041 56.100 -0.129 0.000 0.761 14 R CB -1.609 28.677 30.300 -0.024 0.000 1.181 14 R HN 0.324 nan 8.270 nan 0.000 0.472 15 L N 0.698 121.671 121.223 -0.417 0.000 2.376 15 L HA 0.547 4.928 4.340 0.069 0.000 0.275 15 L C -0.532 176.170 176.870 -0.279 0.000 0.987 15 L CA -0.642 53.841 54.840 -0.596 0.000 0.828 15 L CB 1.564 43.366 42.059 -0.428 0.000 1.249 15 L HN 0.092 nan 8.230 nan 0.000 0.409 16 I N 5.510 125.931 120.570 -0.249 0.000 2.378 16 I HA 0.305 4.517 4.170 0.069 0.000 0.291 16 I C -0.670 175.412 176.117 -0.059 0.000 0.992 16 I CA -0.892 60.342 61.300 -0.110 0.000 1.154 16 I CB 1.816 39.762 38.000 -0.090 0.000 1.315 16 I HN 0.501 nan 8.210 nan 0.000 0.448 17 L N 7.123 128.334 121.223 -0.021 0.000 2.319 17 L HA 0.489 4.870 4.340 0.069 0.000 0.280 17 L C 0.312 177.206 176.870 0.040 0.000 1.099 17 L CA 0.173 55.030 54.840 0.029 0.000 0.828 17 L CB 0.931 43.015 42.059 0.040 0.000 1.150 17 L HN 0.692 nan 8.230 nan 0.000 0.442 18 A N 6.312 129.185 122.820 0.088 0.000 2.506 18 A HA 0.426 4.787 4.320 0.069 0.000 0.320 18 A C 0.026 177.696 177.584 0.144 0.000 1.424 18 A CA -0.537 51.553 52.037 0.089 0.000 1.044 18 A CB -0.368 18.701 19.000 0.115 0.000 1.140 18 A HN 0.759 nan 8.150 nan 0.000 0.538 19 M N 2.942 122.562 119.600 0.034 0.000 2.775 19 M HA 0.212 4.734 4.480 0.069 0.000 0.313 19 M C -0.643 175.560 176.300 -0.163 0.000 1.429 19 M CA -0.649 54.623 55.300 -0.047 0.000 1.494 19 M CB -0.548 32.063 32.600 0.017 0.000 1.274 19 M HN 0.480 nan 8.290 nan 0.000 0.491 20 D N 3.658 123.869 120.400 -0.314 0.000 2.388 20 D HA 0.161 4.842 4.640 0.069 0.000 0.221 20 D C 0.045 176.108 176.300 -0.395 0.000 1.133 20 D CA 0.161 54.010 54.000 -0.251 0.000 0.831 20 D CB 0.103 40.897 40.800 -0.009 0.000 0.962 20 D HN 0.484 nan 8.370 nan 0.000 0.502 21 L N 0.393 121.289 121.223 -0.544 0.000 2.439 21 L HA 0.209 4.590 4.340 0.069 0.000 0.269 21 L C 1.598 178.384 176.870 -0.139 0.000 1.179 21 L CA 0.029 54.660 54.840 -0.347 0.000 0.828 21 L CB 0.859 42.751 42.059 -0.277 0.000 1.106 21 L HN -0.206 nan 8.230 nan 0.000 0.467 22 M N 1.243 120.802 119.600 -0.068 0.000 2.333 22 M HA 0.125 4.646 4.480 0.069 0.000 0.257 22 M C 0.136 176.438 176.300 0.002 0.000 1.078 22 M CA 0.082 55.369 55.300 -0.022 0.000 1.005 22 M CB 0.099 32.694 32.600 -0.008 0.000 1.444 22 M HN 0.467 nan 8.290 nan 0.000 0.496 23 N N 1.408 120.111 118.700 0.006 0.000 2.408 23 N HA 0.211 4.992 4.740 0.069 0.000 0.280 23 N C 0.399 175.938 175.510 0.049 0.000 1.002 23 N CA -0.008 53.057 53.050 0.025 0.000 0.907 23 N CB 1.590 40.090 38.487 0.022 0.000 1.161 23 N HN 0.185 nan 8.380 nan 0.000 0.488 24 R N 2.769 123.306 120.500 0.061 0.000 2.094 24 R HA -0.151 4.231 4.340 0.069 0.000 0.239 24 R C 0.464 176.818 176.300 0.089 0.000 1.137 24 R CA 1.862 58.019 56.100 0.095 0.000 0.943 24 R CB 0.067 30.414 30.300 0.079 0.000 0.850 24 R HN 0.638 nan 8.270 nan 0.000 0.433 25 D N 0.405 120.840 120.400 0.058 0.000 2.123 25 D HA -0.166 4.515 4.640 0.069 0.000 0.196 25 D C 1.475 177.805 176.300 0.050 0.000 0.992 25 D CA 1.303 55.331 54.000 0.047 0.000 0.833 25 D CB -0.324 40.496 40.800 0.034 0.000 0.954 25 D HN 0.328 nan 8.370 nan 0.000 0.455 26 D N 0.653 121.081 120.400 0.047 0.000 2.123 26 D HA -0.039 4.642 4.640 0.069 0.000 0.200 26 D C 2.108 178.438 176.300 0.050 0.000 0.976 26 D CA 0.978 55.004 54.000 0.042 0.000 0.831 26 D CB -0.244 40.574 40.800 0.031 0.000 0.974 26 D HN 0.106 nan 8.370 nan 0.000 0.469 27 A N 1.033 123.897 122.820 0.074 0.000 1.908 27 A HA -0.137 4.225 4.320 0.069 0.000 0.218 27 A C 2.409 180.079 177.584 0.144 0.000 1.181 27 A CA 0.993 53.112 52.037 0.137 0.000 0.627 27 A CB -0.822 18.319 19.000 0.234 0.000 0.818 27 A HN 0.180 nan 8.150 nan 0.000 0.445 28 L N -1.272 120.018 121.223 0.113 0.000 2.056 28 L HA -0.159 4.222 4.340 0.069 0.000 0.207 28 L C 2.816 179.732 176.870 0.078 0.000 1.078 28 L CA 1.687 56.563 54.840 0.061 0.000 0.749 28 L CB -0.473 41.616 42.059 0.051 0.000 0.901 28 L HN 0.464 nan 8.230 nan 0.000 0.433 29 R N 0.098 120.630 120.500 0.054 0.000 2.070 29 R HA -0.154 4.227 4.340 0.069 0.000 0.233 29 R C 2.236 178.542 176.300 0.010 0.000 1.137 29 R CA 1.823 57.947 56.100 0.041 0.000 0.945 29 R CB -0.278 30.045 30.300 0.038 0.000 0.845 29 R HN 0.130 nan 8.270 nan 0.000 0.430 30 V N 0.625 120.546 119.914 0.010 0.000 2.343 30 V HA -0.243 3.918 4.120 0.069 0.000 0.247 30 V C 2.285 178.338 176.094 -0.069 0.000 1.051 30 V CA 2.354 64.658 62.300 0.007 0.000 1.036 30 V CB -0.643 31.213 31.823 0.055 0.000 0.654 30 V HN 0.506 nan 8.190 nan 0.000 0.451 31 T N 0.370 114.823 114.554 -0.168 0.000 2.746 31 T HA -0.125 4.266 4.350 0.069 0.000 0.267 31 T C 1.909 176.217 174.700 -0.653 0.000 1.039 31 T CA 1.552 63.395 62.100 -0.428 0.000 1.142 31 T CB -0.661 67.803 68.868 -0.674 0.000 0.866 31 T HN 0.624 nan 8.240 nan 0.000 0.444 32 G N 1.225 109.717 108.800 -0.513 0.000 2.432 32 G HA2 -0.170 3.831 3.960 0.069 0.000 0.219 32 G HA3 -0.170 3.831 3.960 0.069 0.000 0.219 32 G C 1.417 176.262 174.900 -0.091 0.000 1.135 32 G CA 0.501 45.484 45.100 -0.195 0.000 0.767 32 G HN 0.530 nan 8.290 nan 0.000 0.550 33 E N -0.124 120.040 120.200 -0.060 0.000 2.208 33 E HA -0.036 4.355 4.350 0.069 0.000 0.193 33 E C 2.345 178.962 176.600 0.029 0.000 0.988 33 E CA 1.071 57.471 56.400 -0.000 0.000 0.828 33 E CB 0.073 29.788 29.700 0.025 0.000 0.763 33 E HN 0.510 nan 8.360 nan 0.000 0.478 34 V N -1.745 118.169 119.914 0.001 0.000 3.483 34 V HA 0.221 4.383 4.120 0.069 0.000 0.301 34 V C 1.819 177.926 176.094 0.020 0.000 1.389 34 V CA -0.047 62.320 62.300 0.112 0.000 1.101 34 V CB 0.097 31.982 31.823 0.104 0.000 0.971 34 V HN 0.031 nan 8.190 nan 0.000 0.434 35 R N 2.366 122.803 120.500 -0.105 0.000 2.117 35 R HA -0.232 4.149 4.340 0.069 0.000 0.243 35 R C 2.203 178.430 176.300 -0.121 0.000 1.143 35 R CA 2.380 58.403 56.100 -0.129 0.000 0.968 35 R CB -0.137 30.104 30.300 -0.098 0.000 0.863 35 R HN 0.899 nan 8.270 nan 0.000 0.444 36 E N -1.254 118.806 120.200 -0.232 0.000 2.478 36 E HA -0.171 4.220 4.350 0.069 0.000 0.198 36 E C 0.418 176.736 176.600 -0.470 0.000 1.046 36 E CA 0.816 56.990 56.400 -0.377 0.000 0.870 36 E CB 0.089 29.476 29.700 -0.522 0.000 0.818 36 E HN 0.500 nan 8.360 nan 0.000 0.527 37 Y N 0.368 120.653 120.300 -0.023 0.000 2.430 37 Y HA 0.426 5.017 4.550 0.069 0.000 0.254 37 Y C 0.662 176.542 175.900 -0.032 0.000 1.088 37 Y CA -0.342 57.745 58.100 -0.021 0.000 1.267 37 Y CB 1.018 39.468 38.460 -0.017 0.000 1.204 37 Y HN -0.077 nan 8.280 nan 0.000 0.515 38 I N 1.075 121.694 120.570 0.082 0.000 2.569 38 I HA 0.213 4.424 4.170 0.069 0.000 0.290 38 I C -0.721 175.398 176.117 0.003 0.000 1.088 38 I CA -0.597 60.721 61.300 0.030 0.000 1.047 38 I CB 2.120 40.131 38.000 0.018 0.000 1.237 38 I HN -0.025 nan 8.210 nan 0.000 0.421 39 D N 2.151 122.556 120.400 0.009 0.000 2.501 39 D HA 0.104 4.786 4.640 0.069 0.000 0.224 39 D C -0.239 176.077 176.300 0.026 0.000 1.202 39 D CA -0.083 53.928 54.000 0.019 0.000 0.829 39 D CB 0.688 41.500 40.800 0.019 0.000 1.023 39 D HN 0.306 nan 8.370 nan 0.000 0.499 40 T N 0.152 114.715 114.554 0.014 0.000 2.949 40 T HA 0.460 4.851 4.350 0.069 0.000 0.300 40 T C -0.776 173.922 174.700 -0.003 0.000 0.988 40 T CA -0.550 61.555 62.100 0.009 0.000 0.993 40 T CB 2.108 70.980 68.868 0.008 0.000 0.984 40 T HN -0.119 nan 8.240 nan 0.000 0.442 41 V N 3.414 123.332 119.914 0.007 0.000 2.495 41 V HA 0.530 4.691 4.120 0.069 0.000 0.298 41 V C 0.037 176.090 176.094 -0.069 0.000 1.031 41 V CA -1.011 61.290 62.300 0.002 0.000 0.871 41 V CB 2.040 33.920 31.823 0.095 0.000 0.988 41 V HN 0.722 nan 8.190 nan 0.000 0.432 42 K N 4.987 125.334 120.400 -0.088 0.000 2.253 42 K HA 0.610 4.971 4.320 0.069 0.000 0.277 42 K C -1.137 175.370 176.600 -0.156 0.000 1.053 42 K CA -0.414 55.785 56.287 -0.146 0.000 0.892 42 K CB 0.767 33.189 32.500 -0.129 0.000 1.102 42 K HN 0.634 nan 8.250 nan 0.000 0.469 43 I N 3.796 124.233 120.570 -0.222 0.000 2.378 43 I HA 0.340 4.551 4.170 0.069 0.000 0.291 43 I C 0.582 176.595 176.117 -0.173 0.000 0.992 43 I CA -0.669 60.493 61.300 -0.231 0.000 1.154 43 I CB 1.883 39.687 38.000 -0.327 0.000 1.315 43 I HN 0.774 nan 8.210 nan 0.000 0.448 44 G N 3.469 112.222 108.800 -0.078 0.000 2.938 44 G HA2 0.287 4.288 3.960 0.069 0.000 0.258 44 G HA3 0.287 4.288 3.960 0.069 0.000 0.258 44 G C -0.111 174.833 174.900 0.073 0.000 1.356 44 G CA -0.144 44.950 45.100 -0.009 0.000 1.052 44 G HN 0.454 nan 8.290 nan 0.000 0.550 45 Y N 0.441 120.809 120.300 0.113 0.000 2.352 45 Y HA 0.053 4.643 4.550 0.066 0.000 0.292 45 Y C 0.076 175.957 175.900 -0.032 0.000 1.136 45 Y CA 0.814 58.895 58.100 -0.033 0.000 1.227 45 Y CB -1.162 37.234 38.460 -0.106 0.000 0.991 45 Y HN 0.280 nan 8.280 nan 0.000 0.545 46 P HA -0.198 nan 4.420 nan 0.000 0.215 46 P C 1.854 179.175 177.300 0.034 0.000 1.157 46 P CA 1.315 64.453 63.100 0.062 0.000 0.868 46 P CB 0.019 31.741 31.700 0.036 0.000 0.788 47 L N -1.062 120.171 121.223 0.017 0.000 2.095 47 L HA -0.031 4.350 4.340 0.069 0.000 0.204 47 L C 2.151 179.034 176.870 0.022 0.000 1.080 47 L CA 1.609 56.447 54.840 -0.004 0.000 0.759 47 L CB -1.120 40.904 42.059 -0.059 0.000 0.914 47 L HN -0.216 nan 8.230 nan 0.000 0.439 48 V N -0.111 119.838 119.914 0.058 0.000 2.343 48 V HA -0.269 3.892 4.120 0.069 0.000 0.247 48 V C 2.473 178.601 176.094 0.057 0.000 1.051 48 V CA 1.883 64.232 62.300 0.082 0.000 1.036 48 V CB -0.476 31.445 31.823 0.162 0.000 0.654 48 V HN 0.412 nan 8.190 nan 0.000 0.451 49 L N -0.714 120.542 121.223 0.055 0.000 2.395 49 L HA -0.035 4.346 4.340 0.069 0.000 0.218 49 L C 2.284 179.150 176.870 -0.007 0.000 1.130 49 L CA 0.850 55.685 54.840 -0.009 0.000 0.826 49 L CB -0.303 41.725 42.059 -0.052 0.000 0.941 49 L HN 0.288 nan 8.230 nan 0.000 0.451 50 S N -0.996 114.710 115.700 0.010 0.000 2.456 50 S HA 0.030 4.541 4.470 0.069 0.000 0.224 50 S C 1.464 176.073 174.600 0.015 0.000 1.035 50 S CA 0.508 58.714 58.200 0.009 0.000 0.940 50 S CB 0.307 63.513 63.200 0.011 0.000 0.799 50 S HN 0.347 nan 8.310 nan 0.000 0.508 51 E N 0.147 120.361 120.200 0.023 0.000 2.572 51 E HA 0.341 4.732 4.350 0.069 0.000 0.220 51 E C 0.734 177.353 176.600 0.032 0.000 0.945 51 E CA 0.304 56.724 56.400 0.032 0.000 1.070 51 E CB 1.098 30.827 29.700 0.049 0.000 1.090 51 E HN 0.380 nan 8.360 nan 0.000 0.506 52 G N 1.809 110.626 108.800 0.028 0.000 2.699 52 G HA2 -0.212 3.789 3.960 0.069 0.000 0.686 52 G HA3 -0.212 3.789 3.960 0.069 0.000 0.686 52 G C 0.600 175.527 174.900 0.045 0.000 1.301 52 G CA -0.166 44.952 45.100 0.030 0.000 0.816 52 G HN -0.072 nan 8.290 nan 0.000 0.595 53 M N 0.243 119.874 119.600 0.052 0.000 2.358 53 M HA -0.033 4.488 4.480 0.069 0.000 0.264 53 M C 1.798 178.134 176.300 0.059 0.000 1.064 53 M CA 1.549 56.892 55.300 0.073 0.000 1.093 53 M CB -0.924 31.724 32.600 0.079 0.000 1.401 53 M HN 0.594 nan 8.290 nan 0.000 0.440 54 D N 0.254 120.684 120.400 0.051 0.000 2.351 54 D HA -0.089 4.593 4.640 0.069 0.000 0.216 54 D C 1.746 178.089 176.300 0.071 0.000 0.968 54 D CA 0.470 54.502 54.000 0.053 0.000 0.899 54 D CB -0.198 40.628 40.800 0.044 0.000 0.907 54 D HN 0.285 nan 8.370 nan 0.000 0.514 55 I N 0.603 121.215 120.570 0.070 0.000 2.493 55 I HA -0.215 3.996 4.170 0.069 0.000 0.254 55 I C 1.696 177.872 176.117 0.098 0.000 1.160 55 I CA 0.745 62.108 61.300 0.105 0.000 1.445 55 I CB 0.011 38.036 38.000 0.041 0.000 1.086 55 I HN -0.104 nan 8.210 nan 0.000 0.433 56 I N 0.940 121.526 120.570 0.027 0.000 2.179 56 I HA -0.240 3.971 4.170 0.069 0.000 0.242 56 I C 2.678 178.859 176.117 0.106 0.000 1.088 56 I CA 1.612 62.922 61.300 0.016 0.000 1.357 56 I CB -2.119 35.885 38.000 0.006 0.000 1.051 56 I HN 0.282 nan 8.210 nan 0.000 0.409 57 A N 0.352 123.225 122.820 0.089 0.000 1.902 57 A HA -0.241 4.120 4.320 0.069 0.000 0.217 57 A C 2.305 179.941 177.584 0.087 0.000 1.181 57 A CA 1.920 54.003 52.037 0.077 0.000 0.623 57 A CB -0.601 18.431 19.000 0.052 0.000 0.818 57 A HN 0.406 nan 8.150 nan 0.000 0.443 58 E N -0.795 119.478 120.200 0.123 0.000 2.077 58 E HA -0.144 4.248 4.350 0.069 0.000 0.193 58 E C 1.503 178.146 176.600 0.071 0.000 0.989 58 E CA 1.288 57.742 56.400 0.089 0.000 0.800 58 E CB -0.415 29.368 29.700 0.139 0.000 0.746 58 E HN 0.539 nan 8.360 nan 0.000 0.452 59 F N 0.520 120.467 119.950 -0.004 0.000 2.186 59 F HA -0.049 4.520 4.527 0.070 0.000 0.299 59 F C 2.320 178.140 175.800 0.032 0.000 1.090 59 F CA 0.997 59.049 58.000 0.087 0.000 1.307 59 F CB -0.142 38.984 39.000 0.211 0.000 1.019 59 F HN -0.007 nan 8.300 nan 0.000 0.489 60 R N 0.384 120.999 120.500 0.192 0.000 2.075 60 R HA -0.139 4.242 4.340 0.069 0.000 0.232 60 R C 2.227 178.524 176.300 -0.005 0.000 1.126 60 R CA 1.145 57.305 56.100 0.099 0.000 0.963 60 R CB -0.837 29.510 30.300 0.078 0.000 0.858 60 R HN 0.276 nan 8.270 nan 0.000 0.435 61 K N 0.792 121.161 120.400 -0.051 0.000 2.057 61 K HA -0.112 4.249 4.320 0.069 0.000 0.207 61 K C 2.090 178.560 176.600 -0.217 0.000 1.049 61 K CA 1.337 57.561 56.287 -0.104 0.000 0.931 61 K CB 0.101 32.548 32.500 -0.089 0.000 0.714 61 K HN 0.061 nan 8.250 nan 0.000 0.440 62 R N -0.852 119.387 120.500 -0.435 0.000 2.100 62 R HA 0.059 4.440 4.340 0.069 0.000 0.220 62 R C 0.119 175.957 176.300 -0.771 0.000 1.091 62 R CA 0.531 56.172 56.100 -0.766 0.000 0.986 62 R CB 0.125 29.636 30.300 -1.316 0.000 0.888 62 R HN 0.041 nan 8.270 nan 0.000 0.444 63 F N -1.246 118.659 119.950 -0.075 0.000 2.579 63 F HA 0.434 5.002 4.527 0.069 0.000 0.324 63 F C 1.058 176.850 175.800 -0.013 0.000 1.058 63 F CA -1.651 56.316 58.000 -0.056 0.000 0.944 63 F CB 0.990 39.944 39.000 -0.076 0.000 1.245 63 F HN -0.167 nan 8.300 nan 0.000 0.477 64 G N 0.538 109.443 108.800 0.176 0.000 3.741 64 G HA2 0.373 4.374 3.960 0.069 0.000 0.263 64 G HA3 0.373 4.374 3.960 0.069 0.000 0.263 64 G C -0.435 174.530 174.900 0.109 0.000 1.175 64 G CA -0.312 44.847 45.100 0.099 0.000 1.642 64 G HN 0.819 nan 8.290 nan 0.000 0.644 65 C N -0.472 118.925 119.300 0.161 0.000 2.376 65 C HA 0.809 5.311 4.460 0.069 0.000 0.335 65 C C 0.460 175.516 174.990 0.111 0.000 1.229 65 C CA -1.804 57.295 59.018 0.136 0.000 1.867 65 C CB 1.360 29.206 27.740 0.177 0.000 2.319 65 C HN 0.520 nan 8.230 nan 0.000 0.515 66 R N 2.315 122.855 120.500 0.067 0.000 2.490 66 R HA 0.561 4.942 4.340 0.069 0.000 0.280 66 R C -0.681 175.637 176.300 0.030 0.000 1.077 66 R CA -0.319 55.804 56.100 0.040 0.000 1.065 66 R CB 0.403 30.715 30.300 0.022 0.000 1.003 66 R HN 0.793 nan 8.270 nan 0.000 0.470 67 I N 6.139 126.713 120.570 0.006 0.000 2.406 67 I HA 0.313 4.524 4.170 0.069 0.000 0.290 67 I C -0.121 175.933 176.117 -0.104 0.000 0.999 67 I CA -0.706 60.569 61.300 -0.043 0.000 1.124 67 I CB 1.716 39.693 38.000 -0.038 0.000 1.289 67 I HN 0.618 nan 8.210 nan 0.000 0.441 68 I N 5.160 125.623 120.570 -0.178 0.000 2.355 68 I HA 0.391 4.602 4.170 0.069 0.000 0.288 68 I C 0.479 176.381 176.117 -0.358 0.000 0.999 68 I CA -0.647 60.490 61.300 -0.272 0.000 1.163 68 I CB 1.815 39.594 38.000 -0.368 0.000 1.316 68 I HN 0.620 nan 8.210 nan 0.000 0.454 69 A N 4.491 127.028 122.820 -0.472 0.000 2.376 69 A HA 0.170 4.531 4.320 0.069 0.000 0.298 69 A C -0.032 177.057 177.584 -0.826 0.000 1.271 69 A CA -0.258 51.255 52.037 -0.873 0.000 0.926 69 A CB -0.102 18.125 19.000 -1.289 0.000 1.141 69 A HN 0.681 nan 8.150 nan 0.000 0.539 70 D N 2.943 123.000 120.400 -0.572 0.000 2.558 70 D HA 0.256 4.937 4.640 0.069 0.000 0.221 70 D C -0.306 175.898 176.300 -0.160 0.000 1.143 70 D CA -0.238 53.576 54.000 -0.310 0.000 1.010 70 D CB -0.348 40.341 40.800 -0.184 0.000 1.068 70 D HN 0.320 nan 8.370 nan 0.000 0.511 71 F N 1.416 121.133 119.950 -0.387 0.000 2.695 71 F HA 0.242 4.809 4.527 0.066 0.000 0.303 71 F C 1.202 176.948 175.800 -0.091 0.000 1.091 71 F CA -0.629 57.075 58.000 -0.493 0.000 1.300 71 F CB -0.446 38.279 39.000 -0.458 0.000 1.071 71 F HN 0.211 nan 8.300 nan 0.000 0.578 72 K N 0.880 121.320 120.400 0.066 0.000 3.415 72 K HA -0.176 4.185 4.320 0.069 0.000 0.271 72 K C -0.175 176.518 176.600 0.155 0.000 0.876 72 K CA -0.044 56.257 56.287 0.023 0.000 0.670 72 K CB -1.489 31.032 32.500 0.035 0.000 1.510 72 K HN -0.024 nan 8.250 nan 0.000 0.455 73 V N 0.430 120.416 119.914 0.119 0.000 2.583 73 V HA -0.021 4.140 4.120 0.069 0.000 0.302 73 V C 1.131 177.261 176.094 0.060 0.000 1.033 73 V CA 1.351 63.715 62.300 0.107 0.000 1.194 73 V CB 0.682 32.542 31.823 0.063 0.000 0.879 73 V HN 0.560 nan 8.190 nan 0.000 0.482 74 A N 3.893 126.732 122.820 0.032 0.000 3.292 74 A HA 0.430 4.791 4.320 0.069 0.000 0.231 74 A C -0.144 177.391 177.584 -0.082 0.000 0.952 74 A CA -0.447 51.529 52.037 -0.101 0.000 1.044 74 A CB 0.056 18.970 19.000 -0.144 0.000 1.236 74 A HN 0.731 nan 8.150 nan 0.000 0.525 75 D N 0.025 120.398 120.400 -0.045 0.000 2.650 75 D HA 0.536 5.217 4.640 0.069 0.000 0.255 75 D C 0.463 176.745 176.300 -0.030 0.000 1.135 75 D CA -0.352 53.631 54.000 -0.028 0.000 1.099 75 D CB 1.531 42.325 40.800 -0.011 0.000 1.273 75 D HN 0.459 nan 8.370 nan 0.000 0.628 76 I N -1.899 118.661 120.570 -0.017 0.000 3.004 76 I HA 0.225 4.436 4.170 0.069 0.000 0.287 76 I C -1.825 174.287 176.117 -0.008 0.000 1.144 76 I CA -1.365 59.928 61.300 -0.012 0.000 1.353 76 I CB 0.330 38.326 38.000 -0.007 0.000 1.417 76 I HN 0.111 nan 8.210 nan 0.000 0.602 77 P HA -0.183 nan 4.420 nan 0.000 0.216 77 P C 1.110 178.413 177.300 0.005 0.000 1.157 77 P CA 1.655 64.755 63.100 0.001 0.000 0.880 77 P CB 0.102 31.804 31.700 0.004 0.000 0.791 78 E N -1.149 119.053 120.200 0.004 0.000 2.058 78 E HA -0.143 4.248 4.350 0.069 0.000 0.194 78 E C 2.064 178.667 176.600 0.005 0.000 0.997 78 E CA 1.746 58.149 56.400 0.005 0.000 0.801 78 E CB -1.628 28.074 29.700 0.003 0.000 0.746 78 E HN 0.230 nan 8.360 nan 0.000 0.450 79 T N 0.884 115.439 114.554 0.001 0.000 2.857 79 T HA -0.061 4.330 4.350 0.069 0.000 0.266 79 T C 1.483 176.185 174.700 0.003 0.000 1.048 79 T CA 1.079 63.179 62.100 -0.001 0.000 1.139 79 T CB -0.270 68.594 68.868 -0.006 0.000 0.874 79 T HN 0.067 nan 8.240 nan 0.000 0.455 80 N N 1.206 119.909 118.700 0.004 0.000 2.149 80 N HA -0.101 4.680 4.740 0.069 0.000 0.188 80 N C 1.795 177.312 175.510 0.011 0.000 1.019 80 N CA 1.067 54.122 53.050 0.008 0.000 0.857 80 N CB -0.291 38.200 38.487 0.005 0.000 0.997 80 N HN 0.587 nan 8.380 nan 0.000 0.426 81 E N 0.897 121.107 120.200 0.016 0.000 2.051 81 E HA -0.173 4.218 4.350 0.069 0.000 0.192 81 E C 1.446 178.059 176.600 0.022 0.000 0.991 81 E CA 1.206 57.621 56.400 0.026 0.000 0.799 81 E CB 0.113 29.829 29.700 0.027 0.000 0.748 81 E HN 0.307 nan 8.360 nan 0.000 0.449 82 K N 0.173 120.582 120.400 0.014 0.000 2.057 82 K HA -0.109 4.252 4.320 0.069 0.000 0.206 82 K C 2.250 178.853 176.600 0.005 0.000 1.050 82 K CA 1.415 57.709 56.287 0.012 0.000 0.935 82 K CB -0.150 32.354 32.500 0.007 0.000 0.715 82 K HN 0.232 nan 8.250 nan 0.000 0.439 83 I N 0.938 121.510 120.570 0.004 0.000 2.163 83 I HA -0.366 3.846 4.170 0.069 0.000 0.243 83 I C 2.420 178.513 176.117 -0.040 0.000 1.085 83 I CA 1.037 62.344 61.300 0.013 0.000 1.347 83 I CB -0.399 37.627 38.000 0.044 0.000 1.044 83 I HN 0.263 nan 8.210 nan 0.000 0.408 84 C N 0.477 119.720 119.300 -0.096 0.000 2.429 84 C HA -0.116 4.385 4.460 0.069 0.000 0.277 84 C C 2.895 177.723 174.990 -0.270 0.000 1.262 84 C CA 0.664 59.496 59.018 -0.309 0.000 1.733 84 C CB -1.227 26.425 27.740 -0.146 0.000 2.010 84 C HN 0.420 nan 8.230 nan 0.000 0.483 85 R N 1.145 121.631 120.500 -0.023 0.000 2.081 85 R HA -0.110 4.271 4.340 0.069 0.000 0.235 85 R C 2.392 178.719 176.300 0.045 0.000 1.131 85 R CA 1.688 57.831 56.100 0.072 0.000 0.960 85 R CB -0.501 29.840 30.300 0.069 0.000 0.856 85 R HN 0.552 nan 8.270 nan 0.000 0.436 86 A N 0.285 123.111 122.820 0.011 0.000 1.930 86 A HA -0.116 4.245 4.320 0.069 0.000 0.217 86 A C 2.127 179.729 177.584 0.031 0.000 1.175 86 A CA 1.733 53.788 52.037 0.030 0.000 0.627 86 A CB -0.613 18.405 19.000 0.030 0.000 0.815 86 A HN 0.264 nan 8.150 nan 0.000 0.443 87 T N -0.467 114.064 114.554 -0.039 0.000 2.777 87 T HA -0.054 4.337 4.350 0.069 0.000 0.266 87 T C 1.451 176.107 174.700 -0.073 0.000 1.040 87 T CA 1.425 63.480 62.100 -0.074 0.000 1.141 87 T CB -0.369 68.359 68.868 -0.232 0.000 0.868 87 T HN 0.391 nan 8.240 nan 0.000 0.444 88 F N 1.539 121.503 119.950 0.022 0.000 2.259 88 F HA 0.203 4.771 4.527 0.068 0.000 0.298 88 F C 2.255 178.061 175.800 0.010 0.000 1.088 88 F CA 0.129 58.130 58.000 0.002 0.000 1.358 88 F CB -0.523 38.478 39.000 0.002 0.000 1.040 88 F HN 0.066 nan 8.300 nan 0.000 0.505 89 K N 0.610 121.123 120.400 0.188 0.000 2.147 89 K HA -0.110 4.251 4.320 0.069 0.000 0.205 89 K C 2.054 178.708 176.600 0.090 0.000 1.049 89 K CA 1.137 57.494 56.287 0.116 0.000 0.936 89 K CB -0.184 32.367 32.500 0.084 0.000 0.722 89 K HN 0.183 nan 8.250 nan 0.000 0.446 90 A N -0.080 122.792 122.820 0.088 0.000 2.119 90 A HA 0.129 4.490 4.320 0.069 0.000 0.216 90 A C 1.425 179.049 177.584 0.067 0.000 1.152 90 A CA 1.149 53.228 52.037 0.070 0.000 0.708 90 A CB -0.247 18.795 19.000 0.071 0.000 0.805 90 A HN 0.573 nan 8.150 nan 0.000 0.460 91 G N -2.647 106.205 108.800 0.086 0.000 2.175 91 G HA2 0.208 4.209 3.960 0.069 0.000 0.182 91 G HA3 0.208 4.209 3.960 0.069 0.000 0.182 91 G C 0.317 175.261 174.900 0.074 0.000 1.003 91 G CA 0.036 45.180 45.100 0.074 0.000 0.666 91 G HN 1.433 nan 8.290 nan 0.000 0.506 92 A N 0.421 123.297 122.820 0.093 0.000 2.477 92 A HA 0.541 4.903 4.320 0.069 0.000 0.246 92 A C 1.149 178.827 177.584 0.155 0.000 1.078 92 A CA 0.770 52.847 52.037 0.067 0.000 0.770 92 A CB 0.298 19.278 19.000 -0.033 0.000 1.011 92 A HN 0.219 nan 8.150 nan 0.000 0.494 93 D N 0.805 121.249 120.400 0.074 0.000 2.194 93 D HA 0.225 4.906 4.640 0.069 0.000 0.204 93 D C 0.761 177.127 176.300 0.109 0.000 0.964 93 D CA 1.783 55.817 54.000 0.055 0.000 0.846 93 D CB 0.301 41.116 40.800 0.024 0.000 0.962 93 D HN 0.708 nan 8.370 nan 0.000 0.490 94 A N 0.023 122.942 122.820 0.166 0.000 2.602 94 A HA 0.673 5.035 4.320 0.069 0.000 0.290 94 A C -1.577 176.096 177.584 0.148 0.000 1.114 94 A CA -0.589 51.611 52.037 0.273 0.000 0.683 94 A CB 1.871 21.055 19.000 0.305 0.000 1.281 94 A HN 0.071 nan 8.150 nan 0.000 0.416 95 I N 0.324 120.996 120.570 0.171 0.000 2.769 95 I HA 0.584 4.795 4.170 0.069 0.000 0.298 95 I C -1.488 174.629 176.117 -0.001 0.000 1.128 95 I CA -1.136 60.107 61.300 -0.096 0.000 1.031 95 I CB 1.686 39.539 38.000 -0.244 0.000 1.235 95 I HN 0.615 nan 8.210 nan 0.000 0.423 96 I N 7.059 127.564 120.570 -0.109 0.000 2.331 96 I HA 0.394 4.605 4.170 0.069 0.000 0.292 96 I C -0.752 175.346 176.117 -0.031 0.000 0.998 96 I CA -0.695 60.587 61.300 -0.030 0.000 1.267 96 I CB 1.588 39.528 38.000 -0.100 0.000 1.386 96 I HN 0.179 nan 8.210 nan 0.000 0.476 97 V N 5.358 125.272 119.914 0.000 0.000 2.604 97 V HA 0.326 4.487 4.120 0.069 0.000 0.305 97 V C -0.021 176.065 176.094 -0.012 0.000 1.043 97 V CA -0.836 61.462 62.300 -0.002 0.000 0.888 97 V CB 1.817 33.650 31.823 0.016 0.000 0.995 97 V HN 0.559 nan 8.190 nan 0.000 0.429 98 H N 2.372 121.417 119.070 -0.042 0.000 2.652 98 H HA 0.245 4.845 4.556 0.074 0.000 0.349 98 H C 1.032 176.285 175.328 -0.125 0.000 1.099 98 H CA 0.854 56.851 56.048 -0.086 0.000 1.417 98 H CB 1.930 31.510 29.762 -0.303 0.000 1.457 98 H HN 0.837 nan 8.280 nan 0.000 0.568 99 G N 3.190 112.095 108.800 0.174 0.000 2.796 99 G HA2 -0.155 3.846 3.960 0.069 0.000 0.210 99 G HA3 -0.155 3.846 3.960 0.069 0.000 0.210 99 G C 1.376 176.339 174.900 0.104 0.000 1.146 99 G CA 0.002 45.170 45.100 0.113 0.000 0.779 99 G HN 0.620 nan 8.290 nan 0.000 0.535 100 F N 1.978 121.998 119.950 0.116 0.000 2.269 100 F HA 0.126 4.695 4.527 0.069 0.000 0.301 100 F C -0.499 175.310 175.800 0.014 0.000 1.082 100 F CA 0.144 58.169 58.000 0.042 0.000 1.360 100 F CB -1.555 37.439 39.000 -0.011 0.000 1.041 100 F HN 0.019 nan 8.300 nan 0.000 0.512 101 P HA 0.238 nan 4.420 nan 0.000 0.242 101 P C 0.395 177.682 177.300 -0.021 0.000 1.197 101 P CA 1.203 64.223 63.100 -0.134 0.000 0.765 101 P CB -0.157 31.366 31.700 -0.294 0.000 0.936 102 G N -1.223 107.583 108.800 0.010 0.000 2.555 102 G HA2 0.058 4.059 3.960 0.069 0.000 0.686 102 G HA3 0.058 4.059 3.960 0.069 0.000 0.686 102 G C 0.735 175.646 174.900 0.019 0.000 1.275 102 G CA -0.490 44.627 45.100 0.028 0.000 0.871 102 G HN 0.084 nan 8.290 nan 0.000 0.603 103 A N -0.188 122.648 122.820 0.027 0.000 1.902 103 A HA 0.059 4.420 4.320 0.069 0.000 0.217 103 A C 2.206 179.799 177.584 0.016 0.000 1.181 103 A CA 2.675 54.727 52.037 0.025 0.000 0.623 103 A CB -0.639 18.377 19.000 0.028 0.000 0.818 103 A HN 1.504 nan 8.150 nan 0.000 0.443 104 D N -0.085 120.323 120.400 0.012 0.000 2.144 104 D HA -0.106 4.575 4.640 0.069 0.000 0.199 104 D C 1.804 178.107 176.300 0.005 0.000 0.984 104 D CA 1.708 55.713 54.000 0.009 0.000 0.834 104 D CB -0.936 39.868 40.800 0.008 0.000 0.955 104 D HN 0.304 nan 8.370 nan 0.000 0.465 105 S N -0.386 115.312 115.700 -0.003 0.000 2.402 105 S HA -0.052 4.460 4.470 0.069 0.000 0.229 105 S C 2.194 176.790 174.600 -0.006 0.000 1.021 105 S CA 0.751 58.943 58.200 -0.012 0.000 0.974 105 S CB -0.139 63.039 63.200 -0.037 0.000 0.800 105 S HN 0.206 nan 8.310 nan 0.000 0.484 106 V N 1.674 121.587 119.914 -0.001 0.000 2.379 106 V HA -0.067 4.094 4.120 0.069 0.000 0.245 106 V C 2.435 178.536 176.094 0.012 0.000 1.044 106 V CA 1.532 63.836 62.300 0.005 0.000 1.036 106 V CB -0.559 31.270 31.823 0.010 0.000 0.664 106 V HN 0.375 nan 8.190 nan 0.000 0.453 107 R N 0.496 121.004 120.500 0.013 0.000 2.127 107 R HA -0.184 4.197 4.340 0.069 0.000 0.238 107 R C 2.244 178.556 176.300 0.020 0.000 1.134 107 R CA 1.640 57.749 56.100 0.015 0.000 0.975 107 R CB -0.404 29.904 30.300 0.014 0.000 0.865 107 R HN 0.488 nan 8.270 nan 0.000 0.447 108 A N 0.323 123.155 122.820 0.020 0.000 1.908 108 A HA -0.192 4.169 4.320 0.069 0.000 0.218 108 A C 2.441 180.050 177.584 0.041 0.000 1.181 108 A CA 1.644 53.696 52.037 0.025 0.000 0.627 108 A CB -0.832 18.179 19.000 0.018 0.000 0.818 108 A HN 0.596 nan 8.150 nan 0.000 0.445 109 C N -0.867 118.458 119.300 0.042 0.000 2.446 109 C HA 0.021 4.522 4.460 0.069 0.000 0.277 109 C C 2.600 177.647 174.990 0.096 0.000 1.275 109 C CA 0.802 59.863 59.018 0.071 0.000 1.727 109 C CB -1.522 26.250 27.740 0.054 0.000 2.010 109 C HN 0.621 nan 8.230 nan 0.000 0.486 110 L N 1.442 122.697 121.223 0.054 0.000 2.079 110 L HA -0.171 4.210 4.340 0.069 0.000 0.210 110 L C 2.358 179.250 176.870 0.036 0.000 1.081 110 L CA 1.342 56.203 54.840 0.036 0.000 0.752 110 L CB -0.733 41.331 42.059 0.008 0.000 0.896 110 L HN 0.445 nan 8.230 nan 0.000 0.433 111 N N -0.307 118.416 118.700 0.039 0.000 2.120 111 N HA -0.133 4.649 4.740 0.069 0.000 0.188 111 N C 1.879 177.419 175.510 0.049 0.000 1.024 111 N CA 1.248 54.318 53.050 0.033 0.000 0.852 111 N CB -0.391 38.114 38.487 0.030 0.000 1.003 111 N HN 0.136 nan 8.380 nan 0.000 0.424 112 V N 1.588 121.558 119.914 0.093 0.000 2.358 112 V HA -0.125 4.036 4.120 0.069 0.000 0.246 112 V C 2.445 178.621 176.094 0.137 0.000 1.047 112 V CA 1.629 64.015 62.300 0.142 0.000 1.035 112 V CB -0.955 30.994 31.823 0.211 0.000 0.658 112 V HN 0.265 nan 8.190 nan 0.000 0.452 113 A N 0.167 123.079 122.820 0.154 0.000 1.902 113 A HA -0.268 4.093 4.320 0.069 0.000 0.217 113 A C 2.195 179.692 177.584 -0.145 0.000 1.181 113 A CA 2.147 54.139 52.037 -0.076 0.000 0.623 113 A CB -0.487 18.525 19.000 0.021 0.000 0.818 113 A HN 0.568 nan 8.150 nan 0.000 0.443 114 E N 0.887 121.053 120.200 -0.057 0.000 2.051 114 E HA -0.230 4.162 4.350 0.069 0.000 0.192 114 E C 1.956 178.519 176.600 -0.062 0.000 0.991 114 E CA 1.937 58.301 56.400 -0.060 0.000 0.799 114 E CB -0.412 29.270 29.700 -0.030 0.000 0.748 114 E HN 0.815 nan 8.360 nan 0.000 0.449 115 E N -0.419 119.760 120.200 -0.035 0.000 2.150 115 E HA -0.153 4.238 4.350 0.069 0.000 0.193 115 E C 1.810 178.382 176.600 -0.046 0.000 0.985 115 E CA 1.240 57.624 56.400 -0.026 0.000 0.814 115 E CB -0.296 29.406 29.700 0.002 0.000 0.752 115 E HN 0.326 nan 8.360 nan 0.000 0.466 116 M N 0.249 119.800 119.600 -0.082 0.000 2.495 116 M HA 0.236 4.758 4.480 0.069 0.000 0.237 116 M C 0.864 177.041 176.300 -0.204 0.000 1.131 116 M CA 0.567 55.795 55.300 -0.120 0.000 1.032 116 M CB 0.892 33.435 32.600 -0.095 0.000 1.513 116 M HN 0.353 nan 8.290 nan 0.000 0.488 117 G N 2.089 110.767 108.800 -0.203 0.000 2.225 117 G HA2 -0.206 3.795 3.960 0.069 0.000 0.264 117 G HA3 -0.206 3.795 3.960 0.069 0.000 0.264 117 G C -0.085 174.647 174.900 -0.280 0.000 1.060 117 G CA -0.007 44.977 45.100 -0.194 0.000 0.833 117 G HN 0.341 nan 8.290 nan 0.000 0.498 118 R N -0.715 119.513 120.500 -0.454 0.000 3.084 118 R HA 0.757 5.138 4.340 0.069 0.000 0.234 118 R C -0.144 175.955 176.300 -0.335 0.000 1.433 118 R CA -0.831 54.941 56.100 -0.546 0.000 1.053 118 R CB 0.655 30.163 30.300 -1.319 0.000 1.449 118 R HN 0.297 nan 8.270 nan 0.000 0.505 119 E N 0.467 120.572 120.200 -0.159 0.000 2.277 119 E HA 0.440 4.832 4.350 0.069 0.000 0.266 119 E C -0.875 175.830 176.600 0.175 0.000 0.901 119 E CA -0.925 55.474 56.400 -0.001 0.000 0.782 119 E CB 2.824 32.545 29.700 0.035 0.000 1.228 119 E HN 0.080 nan 8.360 nan 0.000 0.424 120 V N 2.733 122.697 119.914 0.083 0.000 2.459 120 V HA 0.404 4.565 4.120 0.069 0.000 0.295 120 V C -0.752 175.341 176.094 -0.000 0.000 1.029 120 V CA -0.569 61.805 62.300 0.123 0.000 0.874 120 V CB 0.906 32.760 31.823 0.051 0.000 0.985 120 V HN 0.499 nan 8.190 nan 0.000 0.438 121 F N 4.552 124.474 119.950 -0.048 0.000 2.458 121 F HA 0.572 5.139 4.527 0.066 0.000 0.336 121 F C -0.172 175.564 175.800 -0.108 0.000 1.114 121 F CA -0.620 57.333 58.000 -0.078 0.000 0.987 121 F CB 1.844 40.830 39.000 -0.024 0.000 1.130 121 F HN 0.306 nan 8.300 nan 0.000 0.458 122 L N 5.847 127.017 121.223 -0.089 0.000 2.265 122 L HA 0.480 4.861 4.340 0.069 0.000 0.289 122 L C -1.050 175.878 176.870 0.096 0.000 1.033 122 L CA -0.711 54.107 54.840 -0.037 0.000 0.814 122 L CB 0.862 42.835 42.059 -0.144 0.000 1.203 122 L HN 0.517 nan 8.230 nan 0.000 0.423 123 L N 5.694 126.969 121.223 0.087 0.000 2.315 123 L HA 0.382 4.763 4.340 0.069 0.000 0.283 123 L C 0.992 177.978 176.870 0.194 0.000 1.089 123 L CA 0.781 55.682 54.840 0.102 0.000 0.833 123 L CB 0.667 42.685 42.059 -0.068 0.000 1.170 123 L HN 0.945 nan 8.230 nan 0.000 0.442 124 T N 1.187 115.868 114.554 0.213 0.000 3.397 124 T HA 0.179 4.570 4.350 0.069 0.000 0.197 124 T C 0.507 175.334 174.700 0.211 0.000 0.837 124 T CA -0.046 62.183 62.100 0.215 0.000 2.001 124 T CB -0.335 68.641 68.868 0.179 0.000 1.845 124 T HN 0.584 nan 8.240 nan 0.000 0.444 125 E N 0.254 120.548 120.200 0.155 0.000 2.277 125 E HA 0.461 4.852 4.350 0.069 0.000 0.274 125 E C -0.721 175.972 176.600 0.155 0.000 1.022 125 E CA -0.516 55.967 56.400 0.138 0.000 0.853 125 E CB 0.956 30.701 29.700 0.075 0.000 1.086 125 E HN 0.422 nan 8.360 nan 0.000 0.397 126 M N 1.483 121.188 119.600 0.175 0.000 2.471 126 M HA 0.135 4.656 4.480 0.069 0.000 0.309 126 M C 1.172 177.570 176.300 0.164 0.000 1.186 126 M CA -0.403 55.034 55.300 0.228 0.000 1.008 126 M CB 1.701 34.551 32.600 0.417 0.000 1.551 126 M HN 0.646 nan 8.290 nan 0.000 0.477 127 S N -1.031 114.796 115.700 0.211 0.000 2.501 127 S HA -0.007 4.504 4.470 0.069 0.000 0.220 127 S C 0.617 175.298 174.600 0.136 0.000 0.997 127 S CA 0.001 58.285 58.200 0.140 0.000 0.919 127 S CB -0.503 62.772 63.200 0.124 0.000 0.778 127 S HN 0.770 nan 8.310 nan 0.000 0.523 128 H N 0.925 120.022 119.070 0.045 0.000 2.546 128 H HA 0.426 5.023 4.556 0.069 0.000 0.365 128 H C -2.325 173.015 175.328 0.020 0.000 1.220 128 H CA -1.929 54.140 56.048 0.034 0.000 1.386 128 H CB -0.378 29.410 29.762 0.044 0.000 1.510 128 H HN -0.093 nan 8.280 nan 0.000 0.591 129 P HA -0.133 nan 4.420 nan 0.000 0.216 129 P C 1.746 178.905 177.300 -0.235 0.000 1.157 129 P CA 2.477 65.506 63.100 -0.117 0.000 0.880 129 P CB -0.415 31.269 31.700 -0.026 0.000 0.791 130 G N -0.166 108.487 108.800 -0.245 0.000 2.479 130 G HA2 -0.249 3.752 3.960 0.069 0.000 0.220 130 G HA3 -0.249 3.752 3.960 0.069 0.000 0.220 130 G C 1.573 176.259 174.900 -0.357 0.000 1.115 130 G CA 0.768 45.745 45.100 -0.204 0.000 0.757 130 G HN 0.362 nan 8.290 nan 0.000 0.560 131 A N 0.665 123.039 122.820 -0.743 0.000 2.125 131 A HA -0.008 4.353 4.320 0.069 0.000 0.219 131 A C 2.083 179.545 177.584 -0.204 0.000 1.156 131 A CA 1.648 53.451 52.037 -0.390 0.000 0.671 131 A CB -0.261 18.528 19.000 -0.351 0.000 0.794 131 A HN 0.500 nan 8.150 nan 0.000 0.459 132 E N -0.724 119.344 120.200 -0.220 0.000 2.274 132 E HA -0.093 4.298 4.350 0.069 0.000 0.194 132 E C 1.886 178.355 176.600 -0.218 0.000 0.996 132 E CA 0.866 57.163 56.400 -0.171 0.000 0.840 132 E CB -0.207 29.404 29.700 -0.149 0.000 0.772 132 E HN 0.704 nan 8.360 nan 0.000 0.491 133 M N -0.655 118.755 119.600 -0.318 0.000 2.099 133 M HA -0.102 4.419 4.480 0.069 0.000 0.262 133 M C 1.145 176.978 176.300 -0.778 0.000 1.067 133 M CA 1.700 56.634 55.300 -0.611 0.000 1.124 133 M CB 0.056 32.165 32.600 -0.818 0.000 1.353 133 M HN 0.116 nan 8.290 nan 0.000 0.410 134 F N -1.713 118.185 119.950 -0.086 0.000 2.577 134 F HA 0.257 4.786 4.527 0.003 0.000 0.282 134 F C 1.818 177.567 175.800 -0.085 0.000 0.957 134 F CA -0.325 57.618 58.000 -0.094 0.000 1.168 134 F CB -0.353 38.563 39.000 -0.140 0.000 0.958 134 F HN -0.126 nan 8.300 nan 0.000 0.702 135 I N 0.484 121.108 120.570 0.091 0.000 2.179 135 I HA -0.311 3.900 4.170 0.069 0.000 0.242 135 I C 2.566 178.718 176.117 0.058 0.000 1.088 135 I CA 1.672 63.013 61.300 0.067 0.000 1.357 135 I CB -0.483 37.568 38.000 0.084 0.000 1.051 135 I HN 0.240 nan 8.210 nan 0.000 0.409 136 Q N 1.025 120.833 119.800 0.013 0.000 2.096 136 Q HA -0.230 4.151 4.340 0.069 0.000 0.208 136 Q C 2.185 178.192 176.000 0.011 0.000 0.993 136 Q CA 2.190 57.993 55.803 0.001 0.000 0.862 136 Q CB -0.389 28.326 28.738 -0.038 0.000 0.915 136 Q HN 0.592 nan 8.270 nan 0.000 0.416 137 G N -0.689 108.118 108.800 0.011 0.000 2.471 137 G HA2 -0.109 3.892 3.960 0.069 0.000 0.219 137 G HA3 -0.109 3.892 3.960 0.069 0.000 0.219 137 G C 1.130 176.053 174.900 0.039 0.000 1.125 137 G CA 0.729 45.840 45.100 0.019 0.000 0.775 137 G HN 0.472 nan 8.290 nan 0.000 0.548 138 A N 0.022 122.878 122.820 0.060 0.000 2.288 138 A HA 0.701 5.062 4.320 0.069 0.000 0.216 138 A C 2.478 180.111 177.584 0.082 0.000 1.199 138 A CA 1.205 53.287 52.037 0.074 0.000 0.891 138 A CB -0.121 18.938 19.000 0.097 0.000 0.923 138 A HN 0.487 nan 8.150 nan 0.000 0.500 139 A N 1.087 123.952 122.820 0.075 0.000 1.892 139 A HA -0.254 4.107 4.320 0.069 0.000 0.218 139 A C 1.683 179.302 177.584 0.057 0.000 1.188 139 A CA 2.171 54.255 52.037 0.079 0.000 0.631 139 A CB -0.610 18.426 19.000 0.061 0.000 0.822 139 A HN 0.409 nan 8.150 nan 0.000 0.447 140 D N -0.955 119.463 120.400 0.030 0.000 2.144 140 D HA -0.140 4.541 4.640 0.069 0.000 0.199 140 D C 1.900 178.215 176.300 0.025 0.000 0.984 140 D CA 1.479 55.486 54.000 0.012 0.000 0.834 140 D CB -0.330 40.468 40.800 -0.003 0.000 0.955 140 D HN 0.748 nan 8.370 nan 0.000 0.465 141 E N 0.019 120.243 120.200 0.040 0.000 2.107 141 E HA -0.080 4.311 4.350 0.069 0.000 0.191 141 E C 2.208 178.849 176.600 0.068 0.000 0.982 141 E CA 0.308 56.737 56.400 0.047 0.000 0.809 141 E CB 0.020 29.749 29.700 0.048 0.000 0.756 141 E HN 0.229 nan 8.360 nan 0.000 0.459 142 I N 0.878 121.502 120.570 0.091 0.000 2.286 142 I HA -0.252 3.959 4.170 0.069 0.000 0.248 142 I C 2.511 178.709 176.117 0.135 0.000 1.115 142 I CA 0.974 62.347 61.300 0.122 0.000 1.392 142 I CB -0.264 37.831 38.000 0.158 0.000 1.065 142 I HN 0.167 nan 8.210 nan 0.000 0.418 143 A N 0.681 123.566 122.820 0.108 0.000 1.873 143 A HA -0.231 4.130 4.320 0.069 0.000 0.215 143 A C 2.416 180.043 177.584 0.072 0.000 1.186 143 A CA 1.633 53.724 52.037 0.091 0.000 0.616 143 A CB -0.602 18.384 19.000 -0.024 0.000 0.823 143 A HN 0.309 nan 8.150 nan 0.000 0.442 144 R N -0.869 119.656 120.500 0.042 0.000 2.105 144 R HA -0.136 4.245 4.340 0.069 0.000 0.239 144 R C 2.265 178.603 176.300 0.065 0.000 1.135 144 R CA 1.798 57.919 56.100 0.035 0.000 0.967 144 R CB -0.329 29.985 30.300 0.023 0.000 0.861 144 R HN 0.641 nan 8.270 nan 0.000 0.442 145 M N -0.361 119.286 119.600 0.078 0.000 2.086 145 M HA -0.105 4.416 4.480 0.069 0.000 0.261 145 M C 1.975 178.335 176.300 0.101 0.000 1.067 145 M CA 2.294 57.641 55.300 0.079 0.000 1.116 145 M CB -0.420 32.228 32.600 0.079 0.000 1.348 145 M HN 0.318 nan 8.290 nan 0.000 0.407 146 G N -0.253 108.641 108.800 0.157 0.000 2.440 146 G HA2 -0.186 3.815 3.960 0.069 0.000 0.218 146 G HA3 -0.186 3.815 3.960 0.069 0.000 0.218 146 G C 1.329 176.357 174.900 0.213 0.000 1.154 146 G CA 1.151 46.373 45.100 0.203 0.000 0.767 146 G HN 0.423 nan 8.290 nan 0.000 0.552 147 V N 1.150 121.190 119.914 0.211 0.000 2.343 147 V HA -0.174 3.987 4.120 0.069 0.000 0.247 147 V C 2.422 178.570 176.094 0.091 0.000 1.051 147 V CA 2.288 64.680 62.300 0.153 0.000 1.036 147 V CB -0.488 31.379 31.823 0.074 0.000 0.654 147 V HN 0.450 nan 8.190 nan 0.000 0.451 148 D N -0.184 120.258 120.400 0.071 0.000 2.218 148 D HA -0.126 4.555 4.640 0.069 0.000 0.204 148 D C 1.815 178.141 176.300 0.043 0.000 0.976 148 D CA 1.018 55.047 54.000 0.048 0.000 0.853 148 D CB -0.101 40.724 40.800 0.041 0.000 0.939 148 D HN 0.413 nan 8.370 nan 0.000 0.481 149 L N -1.233 120.020 121.223 0.049 0.000 2.554 149 L HA 0.248 4.629 4.340 0.069 0.000 0.226 149 L C 1.626 178.509 176.870 0.022 0.000 1.137 149 L CA 0.494 55.353 54.840 0.032 0.000 0.863 149 L CB -0.013 42.064 42.059 0.029 0.000 0.985 149 L HN 0.305 nan 8.230 nan 0.000 0.451 150 G N 0.010 108.831 108.800 0.035 0.000 2.141 150 G HA2 -0.239 3.762 3.960 0.069 0.000 0.242 150 G HA3 -0.239 3.762 3.960 0.069 0.000 0.242 150 G C 0.252 175.151 174.900 -0.001 0.000 0.982 150 G CA -0.030 45.083 45.100 0.022 0.000 0.662 150 G HN 0.076 nan 8.290 nan 0.000 0.527 151 V N 0.397 120.305 119.914 -0.011 0.000 2.673 151 V HA 0.247 4.408 4.120 0.069 0.000 0.303 151 V C 1.434 177.458 176.094 -0.116 0.000 1.046 151 V CA 1.353 63.566 62.300 -0.147 0.000 1.126 151 V CB 1.391 33.038 31.823 -0.294 0.000 0.934 151 V HN 0.439 nan 8.190 nan 0.000 0.487 152 K N 2.192 122.469 120.400 -0.205 0.000 2.391 152 K HA 0.253 4.614 4.320 0.069 0.000 0.197 152 K C 0.032 176.558 176.600 -0.124 0.000 1.087 152 K CA -0.057 56.194 56.287 -0.059 0.000 1.012 152 K CB 0.461 32.923 32.500 -0.062 0.000 0.925 152 K HN 0.596 nan 8.250 nan 0.000 0.547 153 N N 0.673 119.070 118.700 -0.506 0.000 2.342 153 N HA 0.304 5.085 4.740 0.069 0.000 0.293 153 N C -1.249 173.843 175.510 -0.698 0.000 1.026 153 N CA -0.289 52.387 53.050 -0.624 0.000 0.857 153 N CB 1.396 38.990 38.487 -1.488 0.000 1.256 153 N HN -0.069 nan 8.380 nan 0.000 0.484 154 Y N -0.562 119.696 120.300 -0.070 0.000 2.581 154 Y HA 0.541 5.129 4.550 0.064 0.000 0.345 154 Y C -0.200 175.795 175.900 0.157 0.000 1.036 154 Y CA -1.027 57.110 58.100 0.062 0.000 1.042 154 Y CB 1.879 40.357 38.460 0.030 0.000 1.289 154 Y HN 0.071 nan 8.280 nan 0.000 0.471 155 V N 1.391 121.489 119.914 0.306 0.000 2.531 155 V HA 0.884 5.045 4.120 0.069 0.000 0.301 155 V C -0.123 176.071 176.094 0.167 0.000 1.034 155 V CA -0.570 61.856 62.300 0.209 0.000 0.865 155 V CB 1.435 33.352 31.823 0.157 0.000 0.995 155 V HN 0.933 nan 8.190 nan 0.000 0.424 156 G N 4.265 113.141 108.800 0.126 0.000 2.642 156 G HA2 0.785 4.786 3.960 0.069 0.000 0.293 156 G HA3 0.785 4.786 3.960 0.069 0.000 0.293 156 G C -3.245 171.707 174.900 0.087 0.000 1.341 156 G CA -1.624 43.535 45.100 0.098 0.000 0.916 156 G HN 0.486 nan 8.290 nan 0.000 0.474 157 P HA 0.139 nan 4.420 nan 0.000 0.282 157 P C 0.840 178.177 177.300 0.061 0.000 1.262 157 P CA -0.132 63.010 63.100 0.070 0.000 0.773 157 P CB 1.814 33.551 31.700 0.061 0.000 0.879 158 S N 1.656 117.396 115.700 0.066 0.000 2.489 158 S HA -0.094 4.417 4.470 0.069 0.000 0.228 158 S C 1.518 176.140 174.600 0.038 0.000 0.995 158 S CA 1.281 59.516 58.200 0.058 0.000 0.934 158 S CB -1.467 61.760 63.200 0.045 0.000 0.771 158 S HN 0.535 nan 8.310 nan 0.000 0.522 159 T N -0.146 114.428 114.554 0.034 0.000 3.072 159 T HA 0.146 4.537 4.350 0.069 0.000 0.266 159 T C 0.851 175.558 174.700 0.012 0.000 1.127 159 T CA 0.128 62.240 62.100 0.020 0.000 1.107 159 T CB -0.366 68.517 68.868 0.024 0.000 0.910 159 T HN 0.397 nan 8.240 nan 0.000 0.513 160 R N 1.069 121.578 120.500 0.014 0.000 2.585 160 R HA 0.269 4.650 4.340 0.069 0.000 0.278 160 R C -2.523 173.774 176.300 -0.005 0.000 1.663 160 R CA -1.782 54.317 56.100 -0.002 0.000 1.592 160 R CB 1.319 31.610 30.300 -0.015 0.000 1.200 160 R HN 0.154 nan 8.270 nan 0.000 0.611 161 P HA -0.289 nan 4.420 nan 0.000 0.216 161 P C 1.349 178.600 177.300 -0.081 0.000 1.154 161 P CA 1.406 64.541 63.100 0.059 0.000 0.865 161 P CB 0.321 32.096 31.700 0.124 0.000 0.789 162 E N -0.246 119.910 120.200 -0.074 0.000 2.110 162 E HA -0.195 4.196 4.350 0.069 0.000 0.193 162 E C 1.830 178.327 176.600 -0.171 0.000 0.988 162 E CA 1.324 57.648 56.400 -0.127 0.000 0.804 162 E CB -0.910 28.748 29.700 -0.070 0.000 0.745 162 E HN 0.199 nan 8.360 nan 0.000 0.458 163 R N 0.347 120.775 120.500 -0.120 0.000 2.073 163 R HA 0.048 4.429 4.340 0.069 0.000 0.229 163 R C 2.527 178.740 176.300 -0.146 0.000 1.120 163 R CA 0.707 56.742 56.100 -0.107 0.000 0.967 163 R CB -1.082 29.184 30.300 -0.056 0.000 0.862 163 R HN 0.248 nan 8.270 nan 0.000 0.436 164 L N 1.012 122.143 121.223 -0.153 0.000 2.083 164 L HA -0.099 4.282 4.340 0.069 0.000 0.209 164 L C 2.394 179.034 176.870 -0.383 0.000 1.083 164 L CA 1.769 56.517 54.840 -0.154 0.000 0.752 164 L CB -0.741 41.306 42.059 -0.019 0.000 0.899 164 L HN 0.096 nan 8.230 nan 0.000 0.433 165 S N -0.853 114.388 115.700 -0.766 0.000 2.356 165 S HA -0.246 4.265 4.470 0.069 0.000 0.223 165 S C 2.276 176.595 174.600 -0.468 0.000 1.032 165 S CA 1.370 58.900 58.200 -1.118 0.000 1.005 165 S CB -0.335 62.138 63.200 -1.211 0.000 0.867 165 S HN 0.497 nan 8.310 nan 0.000 0.449 166 R N 0.999 121.315 120.500 -0.308 0.000 2.096 166 R HA 0.110 4.491 4.340 0.069 0.000 0.235 166 R C 2.158 178.366 176.300 -0.153 0.000 1.127 166 R CA 1.327 57.318 56.100 -0.182 0.000 0.968 166 R CB -0.905 29.317 30.300 -0.131 0.000 0.861 166 R HN 0.386 nan 8.270 nan 0.000 0.440 167 L N 0.566 121.697 121.223 -0.154 0.000 2.046 167 L HA -0.121 4.260 4.340 0.069 0.000 0.208 167 L C 2.380 179.152 176.870 -0.164 0.000 1.077 167 L CA 1.760 56.517 54.840 -0.138 0.000 0.747 167 L CB -1.072 40.929 42.059 -0.096 0.000 0.896 167 L HN 0.242 nan 8.230 nan 0.000 0.432 168 R N 0.902 121.317 120.500 -0.141 0.000 2.096 168 R HA -0.166 4.215 4.340 0.069 0.000 0.235 168 R C 2.043 178.291 176.300 -0.086 0.000 1.127 168 R CA 1.516 57.563 56.100 -0.088 0.000 0.968 168 R CB -0.322 29.980 30.300 0.003 0.000 0.861 168 R HN 0.421 nan 8.270 nan 0.000 0.440 169 E N -0.072 120.070 120.200 -0.096 0.000 2.051 169 E HA -0.170 4.221 4.350 0.069 0.000 0.192 169 E C 2.069 178.622 176.600 -0.079 0.000 0.991 169 E CA 1.696 58.054 56.400 -0.070 0.000 0.799 169 E CB -0.231 29.427 29.700 -0.071 0.000 0.748 169 E HN 0.375 nan 8.360 nan 0.000 0.449 170 I N 1.506 122.013 120.570 -0.106 0.000 2.179 170 I HA -0.249 3.962 4.170 0.069 0.000 0.242 170 I C 2.620 178.651 176.117 -0.142 0.000 1.088 170 I CA 1.139 62.374 61.300 -0.109 0.000 1.357 170 I CB -0.390 37.541 38.000 -0.115 0.000 1.051 170 I HN 0.194 nan 8.210 nan 0.000 0.409 171 I N -1.104 119.324 120.570 -0.236 0.000 2.928 171 I HA 0.304 4.516 4.170 0.069 0.000 0.266 171 I C 1.079 177.121 176.117 -0.124 0.000 1.234 171 I CA 0.420 61.540 61.300 -0.300 0.000 1.483 171 I CB -0.866 36.723 38.000 -0.686 0.000 1.097 171 I HN 0.251 nan 8.210 nan 0.000 0.455 172 G N 1.593 110.344 108.800 -0.080 0.000 2.758 172 G HA2 -0.201 3.800 3.960 0.069 0.000 0.686 172 G HA3 -0.201 3.800 3.960 0.069 0.000 0.686 172 G C 0.075 174.978 174.900 0.004 0.000 1.389 172 G CA -0.049 45.037 45.100 -0.024 0.000 0.845 172 G HN 0.273 nan 8.290 nan 0.000 0.572 173 Q N -0.200 119.615 119.800 0.025 0.000 2.224 173 Q HA -0.062 4.319 4.340 0.069 0.000 0.203 173 Q C 1.941 177.978 176.000 0.063 0.000 0.970 173 Q CA 1.933 57.763 55.803 0.046 0.000 0.865 173 Q CB -0.082 28.682 28.738 0.043 0.000 0.922 173 Q HN 0.681 nan 8.270 nan 0.000 0.445 174 D N 0.494 120.929 120.400 0.058 0.000 2.224 174 D HA -0.005 4.676 4.640 0.069 0.000 0.205 174 D C 0.402 176.766 176.300 0.107 0.000 0.965 174 D CA 0.332 54.375 54.000 0.072 0.000 0.852 174 D CB 0.103 40.935 40.800 0.052 0.000 0.947 174 D HN -0.013 nan 8.370 nan 0.000 0.494 175 S N 0.122 115.893 115.700 0.118 0.000 2.584 175 S HA 0.146 4.657 4.470 0.069 0.000 0.270 175 S C -0.086 174.665 174.600 0.253 0.000 1.346 175 S CA -0.490 57.827 58.200 0.194 0.000 1.018 175 S CB 0.609 63.936 63.200 0.212 0.000 0.899 175 S HN 0.065 nan 8.310 nan 0.000 0.542 176 F N 2.183 122.190 119.950 0.095 0.000 2.420 176 F HA 0.631 5.199 4.527 0.069 0.000 0.342 176 F C -0.687 175.207 175.800 0.157 0.000 1.113 176 F CA -1.209 56.839 58.000 0.081 0.000 1.059 176 F CB 0.851 39.849 39.000 -0.002 0.000 1.128 176 F HN 0.318 nan 8.300 nan 0.000 0.475 177 L N 8.487 129.528 121.223 -0.303 0.000 2.381 177 L HA 0.629 5.010 4.340 0.069 0.000 0.274 177 L C -1.172 175.527 176.870 -0.286 0.000 0.988 177 L CA -0.698 54.058 54.840 -0.140 0.000 0.824 177 L CB 1.455 43.505 42.059 -0.015 0.000 1.263 177 L HN 0.562 nan 8.230 nan 0.000 0.410 178 I N 0.907 121.425 120.570 -0.086 0.000 2.603 178 I HA 0.825 5.037 4.170 0.069 0.000 0.300 178 I C -0.672 175.472 176.117 0.045 0.000 1.017 178 I CA -0.558 60.707 61.300 -0.059 0.000 1.098 178 I CB 2.190 40.181 38.000 -0.015 0.000 1.279 178 I HN 0.609 nan 8.210 nan 0.000 0.437 179 S N 5.952 121.695 115.700 0.072 0.000 2.672 179 S HA 0.655 5.167 4.470 0.069 0.000 0.291 179 S C -2.810 171.863 174.600 0.122 0.000 1.145 179 S CA -1.148 57.114 58.200 0.103 0.000 1.013 179 S CB 1.815 65.086 63.200 0.117 0.000 1.017 179 S HN 0.660 nan 8.310 nan 0.000 0.487 180 P HA 0.590 nan 4.420 nan 0.000 0.283 180 P C 0.501 177.852 177.300 0.086 0.000 1.278 180 P CA 0.020 63.176 63.100 0.093 0.000 0.834 180 P CB 1.326 33.068 31.700 0.071 0.000 1.150 181 G N -1.183 107.661 108.800 0.074 0.000 2.192 181 G HA2 -0.147 3.855 3.960 0.069 0.000 0.193 181 G HA3 -0.147 3.855 3.960 0.069 0.000 0.193 181 G C -0.235 174.682 174.900 0.028 0.000 0.999 181 G CA -0.225 44.907 45.100 0.053 0.000 0.659 181 G HN 0.479 nan 8.290 nan 0.000 0.503 182 V N 1.075 121.009 119.914 0.035 0.000 2.555 182 V HA 0.616 4.778 4.120 0.069 0.000 0.286 182 V C 1.581 177.666 176.094 -0.015 0.000 1.044 182 V CA 1.418 63.706 62.300 -0.019 0.000 1.026 182 V CB 0.543 32.339 31.823 -0.046 0.000 0.981 182 V HN 1.984 nan 8.190 nan 0.000 0.480 183 G N 4.761 113.534 108.800 -0.045 0.000 2.972 183 G HA2 -0.182 3.819 3.960 0.069 0.000 0.265 183 G HA3 -0.182 3.819 3.960 0.069 0.000 0.265 183 G C 1.133 176.010 174.900 -0.038 0.000 1.506 183 G CA 0.285 45.359 45.100 -0.043 0.000 1.016 183 G HN 1.363 nan 8.290 nan 0.000 0.563 184 A N -0.131 122.664 122.820 -0.042 0.000 1.948 184 A HA -0.047 4.315 4.320 0.069 0.000 0.220 184 A C 2.200 179.774 177.584 -0.017 0.000 1.177 184 A CA 2.624 54.637 52.037 -0.039 0.000 0.636 184 A CB -0.520 18.447 19.000 -0.056 0.000 0.815 184 A HN 0.754 nan 8.150 nan 0.000 0.449 185 Q N -2.269 117.528 119.800 -0.005 0.000 2.403 185 Q HA 0.280 4.661 4.340 0.069 0.000 0.203 185 Q C 1.194 177.195 176.000 0.002 0.000 0.932 185 Q CA 0.413 56.222 55.803 0.010 0.000 0.945 185 Q CB 0.275 29.030 28.738 0.030 0.000 1.045 185 Q HN 0.903 nan 8.270 nan 0.000 0.511 186 G N 0.216 109.009 108.800 -0.012 0.000 2.195 186 G HA2 -0.213 3.788 3.960 0.069 0.000 0.224 186 G HA3 -0.213 3.788 3.960 0.069 0.000 0.224 186 G C 0.389 175.272 174.900 -0.028 0.000 0.990 186 G CA -0.436 44.653 45.100 -0.019 0.000 0.639 186 G HN 0.502 nan 8.290 nan 0.000 0.514 187 G N 0.092 108.875 108.800 -0.028 0.000 2.441 187 G HA2 0.448 4.449 3.960 0.069 0.000 0.243 187 G HA3 0.448 4.449 3.960 0.069 0.000 0.243 187 G C -0.442 174.402 174.900 -0.093 0.000 1.281 187 G CA 0.664 45.738 45.100 -0.044 0.000 0.854 187 G HN 0.423 nan 8.290 nan 0.000 0.560 188 D N 1.743 122.077 120.400 -0.109 0.000 2.198 188 D HA 0.393 5.074 4.640 0.069 0.000 0.245 188 D C -1.347 174.788 176.300 -0.276 0.000 1.079 188 D CA -1.776 52.129 54.000 -0.158 0.000 0.854 188 D CB 2.166 42.900 40.800 -0.110 0.000 1.148 188 D HN 0.030 nan 8.370 nan 0.000 0.456 189 P HA -0.058 nan 4.420 nan 0.000 0.213 189 P C 1.308 178.331 177.300 -0.463 0.000 1.170 189 P CA 1.302 63.939 63.100 -0.771 0.000 0.898 189 P CB 0.086 31.367 31.700 -0.698 0.000 0.787 190 G N 0.097 108.742 108.800 -0.259 0.000 2.459 190 G HA2 -0.252 3.749 3.960 0.069 0.000 0.217 190 G HA3 -0.252 3.749 3.960 0.069 0.000 0.217 190 G C 1.483 176.289 174.900 -0.158 0.000 1.183 190 G CA 0.753 45.758 45.100 -0.159 0.000 0.776 190 G HN 0.199 nan 8.290 nan 0.000 0.552 191 E N 0.480 120.591 120.200 -0.147 0.000 2.110 191 E HA -0.099 4.293 4.350 0.069 0.000 0.193 191 E C 2.755 179.276 176.600 -0.132 0.000 0.988 191 E CA 1.427 57.749 56.400 -0.130 0.000 0.804 191 E CB -0.906 28.756 29.700 -0.062 0.000 0.745 191 E HN 0.357 nan 8.360 nan 0.000 0.458 192 T N 1.885 116.376 114.554 -0.105 0.000 2.788 192 T HA -0.068 4.323 4.350 0.069 0.000 0.268 192 T C 1.953 176.645 174.700 -0.014 0.000 1.044 192 T CA 0.677 62.764 62.100 -0.022 0.000 1.139 192 T CB -0.148 68.681 68.868 -0.065 0.000 0.867 192 T HN 0.112 nan 8.240 nan 0.000 0.454 193 L N 0.525 121.713 121.223 -0.058 0.000 2.551 193 L HA 0.070 4.451 4.340 0.069 0.000 0.228 193 L C 2.557 179.341 176.870 -0.145 0.000 1.153 193 L CA 0.577 55.409 54.840 -0.013 0.000 0.851 193 L CB -0.387 41.703 42.059 0.051 0.000 0.959 193 L HN 0.190 nan 8.230 nan 0.000 0.451 194 R N -0.624 119.659 120.500 -0.362 0.000 2.148 194 R HA -0.088 4.293 4.340 0.069 0.000 0.227 194 R C 1.338 177.195 176.300 -0.739 0.000 1.103 194 R CA 1.285 56.987 56.100 -0.664 0.000 0.983 194 R CB 0.029 29.660 30.300 -1.115 0.000 0.874 194 R HN 0.297 nan 8.270 nan 0.000 0.451 195 F N -1.193 118.760 119.950 0.005 0.000 2.699 195 F HA 0.375 4.946 4.527 0.073 0.000 0.295 195 F C 0.820 176.617 175.800 -0.005 0.000 1.052 195 F CA -0.694 57.305 58.000 -0.002 0.000 1.239 195 F CB -0.143 38.852 39.000 -0.009 0.000 1.018 195 F HN -0.190 nan 8.300 nan 0.000 0.627 196 A N 0.668 123.579 122.820 0.153 0.000 2.304 196 A HA 0.302 4.663 4.320 0.069 0.000 0.301 196 A C 0.868 178.464 177.584 0.020 0.000 1.132 196 A CA -0.317 51.764 52.037 0.072 0.000 0.819 196 A CB 0.238 19.295 19.000 0.095 0.000 1.094 196 A HN 0.231 nan 8.150 nan 0.000 0.492 197 D N 0.440 120.785 120.400 -0.092 0.000 2.183 197 D HA 0.178 4.859 4.640 0.069 0.000 0.203 197 D C 0.679 176.958 176.300 -0.035 0.000 0.969 197 D CA 1.918 55.872 54.000 -0.078 0.000 0.842 197 D CB 0.270 40.917 40.800 -0.256 0.000 0.957 197 D HN 0.695 nan 8.370 nan 0.000 0.484 198 A N 0.043 122.805 122.820 -0.097 0.000 2.594 198 A HA 0.521 4.882 4.320 0.069 0.000 0.295 198 A C -1.282 176.303 177.584 0.002 0.000 1.071 198 A CA -0.841 51.156 52.037 -0.067 0.000 0.685 198 A CB 0.882 19.837 19.000 -0.076 0.000 1.285 198 A HN 0.060 nan 8.150 nan 0.000 0.405 199 F N -0.197 119.747 119.950 -0.010 0.000 2.523 199 F HA 0.898 5.466 4.527 0.067 0.000 0.329 199 F C -0.523 175.277 175.800 -0.000 0.000 1.061 199 F CA -1.352 56.645 58.000 -0.006 0.000 0.967 199 F CB 0.943 39.942 39.000 -0.003 0.000 1.218 199 F HN 0.366 nan 8.300 nan 0.000 0.480 200 I N 2.355 123.037 120.570 0.188 0.000 2.412 200 I HA 0.564 4.775 4.170 0.069 0.000 0.296 200 I C -0.967 175.254 176.117 0.173 0.000 0.987 200 I CA -1.090 60.266 61.300 0.093 0.000 1.180 200 I CB 1.920 39.952 38.000 0.053 0.000 1.340 200 I HN 0.448 nan 8.210 nan 0.000 0.455 201 V N 5.031 125.018 119.914 0.121 0.000 2.623 201 V HA 0.546 4.707 4.120 0.069 0.000 0.304 201 V C 0.392 176.535 176.094 0.082 0.000 1.054 201 V CA -0.304 62.067 62.300 0.118 0.000 0.882 201 V CB 1.441 33.358 31.823 0.157 0.000 1.002 201 V HN 0.984 nan 8.190 nan 0.000 0.424 202 G N 3.037 111.862 108.800 0.041 0.000 2.508 202 G HA2 0.131 4.132 3.960 0.069 0.000 0.217 202 G HA3 0.131 4.132 3.960 0.069 0.000 0.217 202 G C 1.063 175.698 174.900 -0.442 0.000 2.004 202 G CA -0.106 45.030 45.100 0.060 0.000 0.750 202 G HN 0.540 nan 8.290 nan 0.000 0.730 203 R N 0.627 120.679 120.500 -0.747 0.000 2.119 203 R HA -0.087 4.294 4.340 0.069 0.000 0.246 203 R C 2.837 178.845 176.300 -0.487 0.000 1.146 203 R CA 1.697 57.216 56.100 -0.969 0.000 0.962 203 R CB -0.447 29.561 30.300 -0.487 0.000 0.863 203 R HN 0.301 nan 8.270 nan 0.000 0.442 204 S N 0.287 115.835 115.700 -0.253 0.000 2.420 204 S HA -0.112 4.399 4.470 0.069 0.000 0.237 204 S C 1.787 176.322 174.600 -0.108 0.000 1.023 204 S CA 1.068 59.186 58.200 -0.137 0.000 0.991 204 S CB -0.078 63.078 63.200 -0.073 0.000 0.792 204 S HN 0.257 nan 8.310 nan 0.000 0.488 205 I N -0.249 120.254 120.570 -0.113 0.000 2.681 205 I HA -0.018 4.193 4.170 0.069 0.000 0.247 205 I C 2.078 178.210 176.117 0.025 0.000 1.091 205 I CA 0.539 61.823 61.300 -0.026 0.000 1.442 205 I CB -0.353 37.665 38.000 0.030 0.000 1.219 205 I HN 0.369 nan 8.210 nan 0.000 0.451 206 Y N 0.867 121.178 120.300 0.019 0.000 2.571 206 Y HA 0.106 4.697 4.550 0.068 0.000 0.294 206 Y C 1.633 177.546 175.900 0.022 0.000 1.141 206 Y CA 0.784 58.897 58.100 0.022 0.000 1.308 206 Y CB -0.854 37.624 38.460 0.030 0.000 1.002 206 Y HN 0.074 nan 8.280 nan 0.000 0.551 207 L N 0.349 121.570 121.223 -0.003 0.000 2.664 207 L HA 0.470 4.851 4.340 0.069 0.000 0.233 207 L C 1.293 178.172 176.870 0.015 0.000 1.113 207 L CA -0.160 54.700 54.840 0.034 0.000 0.896 207 L CB -0.187 41.830 42.059 -0.069 0.000 1.163 207 L HN 0.256 nan 8.230 nan 0.000 0.497 208 A N 0.044 122.865 122.820 0.001 0.000 2.445 208 A HA 0.033 4.394 4.320 0.069 0.000 0.242 208 A C 0.756 178.352 177.584 0.021 0.000 1.075 208 A CA -0.241 51.796 52.037 0.001 0.000 0.777 208 A CB 0.264 19.259 19.000 -0.009 0.000 1.013 208 A HN 0.146 nan 8.150 nan 0.000 0.493 209 D N 0.179 120.587 120.400 0.015 0.000 2.178 209 D HA -0.092 4.589 4.640 0.069 0.000 0.201 209 D C 0.198 176.512 176.300 0.024 0.000 0.980 209 D CA 1.577 55.589 54.000 0.020 0.000 0.842 209 D CB 0.111 40.919 40.800 0.014 0.000 0.948 209 D HN 0.516 nan 8.370 nan 0.000 0.472 210 N N -0.527 118.184 118.700 0.019 0.000 2.716 210 N HA 0.149 4.930 4.740 0.069 0.000 0.253 210 N C -2.257 173.266 175.510 0.022 0.000 1.170 210 N CA -1.821 51.243 53.050 0.023 0.000 0.807 210 N CB 1.764 40.263 38.487 0.019 0.000 1.183 210 N HN -0.270 nan 8.380 nan 0.000 0.524 211 P HA -0.122 nan 4.420 nan 0.000 0.216 211 P C 1.006 178.323 177.300 0.028 0.000 1.150 211 P CA 1.408 64.530 63.100 0.036 0.000 0.843 211 P CB 0.366 32.102 31.700 0.060 0.000 0.787 212 A N -0.158 122.696 122.820 0.058 0.000 1.902 212 A HA -0.131 4.230 4.320 0.069 0.000 0.217 212 A C 2.321 179.894 177.584 -0.018 0.000 1.181 212 A CA 2.153 54.255 52.037 0.109 0.000 0.623 212 A CB -1.582 17.530 19.000 0.187 0.000 0.818 212 A HN 0.209 nan 8.150 nan 0.000 0.443 213 A N -0.307 122.506 122.820 -0.012 0.000 1.930 213 A HA 0.230 4.591 4.320 0.069 0.000 0.217 213 A C 2.479 180.009 177.584 -0.091 0.000 1.175 213 A CA 1.877 53.885 52.037 -0.049 0.000 0.627 213 A CB -0.917 18.075 19.000 -0.014 0.000 0.815 213 A HN 0.992 nan 8.150 nan 0.000 0.443 214 A N 0.042 122.821 122.820 -0.067 0.000 1.877 214 A HA 0.158 4.519 4.320 0.069 0.000 0.216 214 A C 2.524 180.046 177.584 -0.104 0.000 1.186 214 A CA 2.126 54.123 52.037 -0.066 0.000 0.620 214 A CB -1.084 17.893 19.000 -0.039 0.000 0.822 214 A HN 1.030 nan 8.150 nan 0.000 0.443 215 A N -0.170 122.564 122.820 -0.144 0.000 1.902 215 A HA 0.151 4.512 4.320 0.069 0.000 0.217 215 A C 2.512 179.864 177.584 -0.386 0.000 1.181 215 A CA 2.181 54.095 52.037 -0.206 0.000 0.623 215 A CB -1.052 17.838 19.000 -0.183 0.000 0.818 215 A HN 1.094 nan 8.150 nan 0.000 0.443 216 A N -0.540 121.909 122.820 -0.618 0.000 1.933 216 A HA 0.125 4.487 4.320 0.069 0.000 0.218 216 A C 2.383 179.820 177.584 -0.246 0.000 1.175 216 A CA 1.912 53.578 52.037 -0.618 0.000 0.628 216 A CB -1.314 17.371 19.000 -0.525 0.000 0.814 216 A HN 0.718 nan 8.150 nan 0.000 0.444 217 G N -0.009 108.691 108.800 -0.166 0.000 2.402 217 G HA2 -0.165 3.836 3.960 0.069 0.000 0.216 217 G HA3 -0.165 3.836 3.960 0.069 0.000 0.216 217 G C 1.523 176.387 174.900 -0.060 0.000 1.162 217 G CA 1.081 46.129 45.100 -0.087 0.000 0.777 217 G HN 0.474 nan 8.290 nan 0.000 0.539 218 I N 0.543 121.083 120.570 -0.051 0.000 2.226 218 I HA -0.130 4.081 4.170 0.069 0.000 0.245 218 I C 2.640 178.786 176.117 0.048 0.000 1.100 218 I CA 0.828 62.134 61.300 0.010 0.000 1.374 218 I CB -0.169 37.877 38.000 0.077 0.000 1.057 218 I HN 0.143 nan 8.210 nan 0.000 0.413 219 I N 0.515 121.094 120.570 0.016 0.000 2.286 219 I HA -0.280 3.931 4.170 0.069 0.000 0.248 219 I C 2.561 178.695 176.117 0.027 0.000 1.115 219 I CA 1.299 62.624 61.300 0.042 0.000 1.392 219 I CB -0.322 37.675 38.000 -0.005 0.000 1.065 219 I HN 0.240 nan 8.210 nan 0.000 0.418 220 E N 1.318 121.513 120.200 -0.008 0.000 2.110 220 E HA -0.226 4.165 4.350 0.069 0.000 0.193 220 E C 2.178 178.778 176.600 0.000 0.000 0.988 220 E CA 1.738 58.136 56.400 -0.003 0.000 0.804 220 E CB -0.127 29.562 29.700 -0.018 0.000 0.745 220 E HN 0.482 nan 8.360 nan 0.000 0.458 221 S N 0.092 115.789 115.700 -0.006 0.000 2.474 221 S HA -0.133 4.379 4.470 0.069 0.000 0.235 221 S C 1.594 176.187 174.600 -0.011 0.000 0.997 221 S CA 0.942 59.132 58.200 -0.017 0.000 0.949 221 S CB -0.650 62.528 63.200 -0.037 0.000 0.766 221 S HN 0.534 nan 8.310 nan 0.000 0.517 222 I N -2.869 117.712 120.570 0.019 0.000 3.658 222 I HA 0.481 4.692 4.170 0.069 0.000 0.328 222 I C 1.257 177.399 176.117 0.042 0.000 1.567 222 I CA -0.669 60.651 61.300 0.032 0.000 1.078 222 I CB 0.239 38.287 38.000 0.080 0.000 1.267 222 I HN -0.001 nan 8.210 nan 0.000 0.495 223 K N 1.741 122.160 120.400 0.031 0.000 2.103 223 K HA -0.199 4.163 4.320 0.069 0.000 0.207 223 K C 1.003 177.618 176.600 0.026 0.000 1.048 223 K CA 2.294 58.600 56.287 0.032 0.000 0.930 223 K CB 0.066 32.580 32.500 0.024 0.000 0.716 223 K HN 0.380 nan 8.250 nan 0.000 0.444 224 D N 0.532 120.942 120.400 0.017 0.000 2.312 224 D HA -0.010 4.671 4.640 0.069 0.000 0.211 224 D C 0.729 177.037 176.300 0.014 0.000 0.964 224 D CA 0.646 54.652 54.000 0.011 0.000 0.877 224 D CB 0.092 40.893 40.800 0.002 0.000 0.924 224 D HN 0.212 nan 8.370 nan 0.000 0.515 225 L N 0.000 121.236 121.223 0.021 0.000 2.949 225 L HA 0.000 4.381 4.340 0.069 0.000 0.249 225 L CA 0.000 54.855 54.840 0.026 0.000 0.813 225 L CB 0.000 42.077 42.059 0.029 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502