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 1zjm_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTXXXK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRSE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.732 174.700 0.054 0.000 1.109 10 T CA 0.000 62.126 62.100 0.043 0.000 1.349 10 T CB 0.000 68.888 68.868 0.034 0.000 0.612 11 L N 1.536 122.788 121.223 0.048 0.000 1.943 11 L HA 0.047 4.410 4.340 0.039 0.000 0.215 11 L C 1.130 178.053 176.870 0.088 0.000 1.074 11 L CA 1.461 56.339 54.840 0.063 0.000 0.759 11 L CB -0.211 41.878 42.059 0.050 0.000 0.888 11 L HN 0.298 nan 8.230 nan 0.000 0.433 12 N N -0.922 117.825 118.700 0.078 0.000 2.377 12 N HA 0.096 4.859 4.740 0.039 0.000 0.259 12 N C 1.181 176.707 175.510 0.026 0.000 1.332 12 N CA 0.552 53.646 53.050 0.073 0.000 0.877 12 N CB 1.084 39.620 38.487 0.082 0.000 1.299 12 N HN 0.220 nan 8.380 nan 0.000 0.501 13 G N 0.813 109.635 108.800 0.036 0.000 2.442 13 G HA2 -0.223 3.761 3.960 0.039 0.000 0.219 13 G HA3 -0.223 3.761 3.960 0.039 0.000 0.219 13 G C 1.467 176.355 174.900 -0.019 0.000 1.141 13 G CA 1.210 46.318 45.100 0.014 0.000 0.763 13 G HN 0.370 nan 8.290 nan 0.000 0.554 14 G N 0.894 109.702 108.800 0.014 0.000 2.418 14 G HA2 -0.134 3.850 3.960 0.039 0.000 0.217 14 G HA3 -0.134 3.850 3.960 0.039 0.000 0.217 14 G C 1.757 176.329 174.900 -0.546 0.000 1.158 14 G CA 0.760 45.831 45.100 -0.049 0.000 0.771 14 G HN 0.450 nan 8.290 nan 0.000 0.545 15 I N 1.532 121.808 120.570 -0.490 0.000 2.202 15 I HA -0.161 4.032 4.170 0.039 0.000 0.242 15 I C 3.206 179.158 176.117 -0.276 0.000 1.091 15 I CA 1.737 62.734 61.300 -0.505 0.000 1.368 15 I CB -0.577 37.285 38.000 -0.230 0.000 1.058 15 I HN 0.303 nan 8.210 nan 0.000 0.410 16 T N -2.204 112.259 114.554 -0.153 0.000 2.867 16 T HA -0.150 4.223 4.350 0.039 0.000 0.268 16 T C 1.523 176.167 174.700 -0.093 0.000 1.057 16 T CA 1.222 63.268 62.100 -0.090 0.000 1.136 16 T CB -0.378 68.465 68.868 -0.042 0.000 0.874 16 T HN 0.206 nan 8.240 nan 0.000 0.466 17 D N 0.946 121.283 120.400 -0.104 0.000 2.117 17 D HA -0.024 4.639 4.640 0.039 0.000 0.198 17 D C 2.019 178.261 176.300 -0.097 0.000 0.982 17 D CA 1.043 54.999 54.000 -0.073 0.000 0.828 17 D CB -0.411 40.364 40.800 -0.041 0.000 0.967 17 D HN 0.410 nan 8.370 nan 0.000 0.464 18 M N 0.390 119.887 119.600 -0.172 0.000 2.065 18 M HA -0.191 4.313 4.480 0.039 0.000 0.259 18 M C 2.015 178.221 176.300 -0.158 0.000 1.069 18 M CA 1.448 56.646 55.300 -0.170 0.000 1.110 18 M CB -0.091 32.321 32.600 -0.314 0.000 1.328 18 M HN -0.035 nan 8.290 nan 0.000 0.405 19 L N -0.708 120.423 121.223 -0.154 0.000 2.046 19 L HA -0.190 4.173 4.340 0.039 0.000 0.208 19 L C 2.383 179.165 176.870 -0.146 0.000 1.077 19 L CA 1.638 56.396 54.840 -0.136 0.000 0.747 19 L CB -1.178 40.878 42.059 -0.006 0.000 0.896 19 L HN 0.366 nan 8.230 nan 0.000 0.432 20 T N -0.968 113.533 114.554 -0.090 0.000 2.746 20 T HA -0.222 4.151 4.350 0.039 0.000 0.267 20 T C 1.816 176.473 174.700 -0.072 0.000 1.039 20 T CA 1.361 63.423 62.100 -0.063 0.000 1.142 20 T CB -0.081 68.762 68.868 -0.042 0.000 0.866 20 T HN 0.341 nan 8.240 nan 0.000 0.444 21 E N 0.409 120.563 120.200 -0.076 0.000 2.077 21 E HA -0.067 4.306 4.350 0.039 0.000 0.193 21 E C 2.157 178.739 176.600 -0.030 0.000 0.989 21 E CA 0.722 57.086 56.400 -0.060 0.000 0.800 21 E CB -0.141 29.576 29.700 0.030 0.000 0.746 21 E HN 0.420 nan 8.360 nan 0.000 0.452 22 L N 0.260 121.407 121.223 -0.126 0.000 2.046 22 L HA -0.193 4.171 4.340 0.039 0.000 0.208 22 L C 2.623 179.367 176.870 -0.210 0.000 1.077 22 L CA 1.026 55.706 54.840 -0.266 0.000 0.747 22 L CB -0.477 41.037 42.059 -0.908 0.000 0.896 22 L HN 0.198 nan 8.230 nan 0.000 0.432 23 A N 0.408 123.125 122.820 -0.172 0.000 1.883 23 A HA -0.248 4.095 4.320 0.039 0.000 0.217 23 A C 2.061 179.822 177.584 0.296 0.000 1.186 23 A CA 2.111 54.240 52.037 0.154 0.000 0.624 23 A CB -0.653 18.386 19.000 0.064 0.000 0.822 23 A HN 0.455 nan 8.150 nan 0.000 0.444 24 N N -0.620 118.144 118.700 0.107 0.000 2.104 24 N HA -0.147 4.617 4.740 0.039 0.000 0.190 24 N C 1.385 176.842 175.510 -0.089 0.000 1.024 24 N CA 1.562 54.597 53.050 -0.024 0.000 0.853 24 N CB -0.661 37.694 38.487 -0.219 0.000 1.008 24 N HN 0.483 nan 8.380 nan 0.000 0.424 25 F N 1.904 121.887 119.950 0.055 0.000 2.171 25 F HA -0.055 4.496 4.527 0.040 0.000 0.300 25 F C 2.365 178.202 175.800 0.063 0.000 1.090 25 F CA 0.794 58.820 58.000 0.043 0.000 1.293 25 F CB -0.316 38.697 39.000 0.021 0.000 1.013 25 F HN -0.026 nan 8.300 nan 0.000 0.486 26 E N 0.450 120.816 120.200 0.276 0.000 2.051 26 E HA -0.230 4.143 4.350 0.039 0.000 0.192 26 E C 2.193 178.885 176.600 0.153 0.000 0.991 26 E CA 1.217 57.763 56.400 0.243 0.000 0.799 26 E CB -0.478 29.423 29.700 0.335 0.000 0.748 26 E HN 0.403 nan 8.360 nan 0.000 0.449 27 K N 0.608 121.069 120.400 0.101 0.000 1.984 27 K HA -0.104 4.239 4.320 0.039 0.000 0.209 27 K C 1.742 178.292 176.600 -0.084 0.000 1.046 27 K CA 1.491 57.715 56.287 -0.107 0.000 0.934 27 K CB 0.049 32.239 32.500 -0.515 0.000 0.717 27 K HN -0.020 nan 8.250 nan 0.000 0.438 28 N N 0.041 118.708 118.700 -0.055 0.000 2.250 28 N HA -0.087 4.676 4.740 0.039 0.000 0.181 28 N C 1.781 177.319 175.510 0.047 0.000 1.017 28 N CA 1.186 54.222 53.050 -0.025 0.000 0.866 28 N CB 0.103 38.564 38.487 -0.043 0.000 0.985 28 N HN 0.084 nan 8.380 nan 0.000 0.429 29 V N 0.008 119.991 119.914 0.116 0.000 2.627 29 V HA 0.088 4.231 4.120 0.039 0.000 0.239 29 V C 1.885 178.037 176.094 0.097 0.000 1.077 29 V CA 0.897 63.278 62.300 0.135 0.000 1.103 29 V CB -0.220 31.739 31.823 0.227 0.000 0.802 29 V HN 0.133 nan 8.190 nan 0.000 0.482 30 S N -0.863 114.903 115.700 0.110 0.000 2.527 30 S HA -0.013 4.480 4.470 0.039 0.000 0.222 30 S C 0.669 175.307 174.600 0.062 0.000 0.985 30 S CA 0.081 58.333 58.200 0.086 0.000 0.921 30 S CB -0.176 63.089 63.200 0.109 0.000 0.772 30 S HN 0.671 nan 8.310 nan 0.000 0.529 31 Q N -0.404 119.423 119.800 0.045 0.000 2.451 31 Q HA -0.213 4.150 4.340 0.039 0.000 0.305 31 Q C -0.242 175.769 176.000 0.019 0.000 1.345 31 Q CA 0.483 56.293 55.803 0.012 0.000 0.854 31 Q CB -1.767 26.973 28.738 0.004 0.000 1.162 31 Q HN 0.508 nan 8.270 nan 0.000 0.440 32 A N 0.521 123.369 122.820 0.047 0.000 2.802 32 A HA 0.433 4.777 4.320 0.039 0.000 0.344 32 A C 0.608 178.232 177.584 0.066 0.000 1.215 32 A CA -0.417 51.660 52.037 0.066 0.000 0.821 32 A CB 0.267 19.335 19.000 0.113 0.000 1.099 32 A HN 0.399 nan 8.150 nan 0.000 0.479 33 I N 1.056 121.595 120.570 -0.050 0.000 2.335 33 I HA -0.232 3.962 4.170 0.039 0.000 0.251 33 I C 1.923 178.040 176.117 0.000 0.000 1.129 33 I CA 1.916 63.176 61.300 -0.067 0.000 1.402 33 I CB -0.173 37.691 38.000 -0.226 0.000 1.069 33 I HN 0.707 nan 8.210 nan 0.000 0.424 34 H N 0.495 119.638 119.070 0.122 0.000 2.462 34 H HA -0.012 4.567 4.556 0.038 0.000 0.292 34 H C 2.096 177.463 175.328 0.065 0.000 1.049 34 H CA 1.080 57.178 56.048 0.083 0.000 1.334 34 H CB -0.143 29.646 29.762 0.044 0.000 1.404 34 H HN 0.421 nan 8.280 nan 0.000 0.544 35 K N 0.183 120.693 120.400 0.183 0.000 2.116 35 K HA -0.110 4.233 4.320 0.039 0.000 0.203 35 K C 2.057 178.771 176.600 0.190 0.000 1.052 35 K CA 0.524 56.876 56.287 0.108 0.000 0.952 35 K CB -0.124 32.463 32.500 0.145 0.000 0.729 35 K HN 0.173 nan 8.250 nan 0.000 0.446 36 Y N 3.089 123.469 120.300 0.133 0.000 2.053 36 Y HA -0.303 4.270 4.550 0.038 0.000 0.277 36 Y C 1.738 177.711 175.900 0.122 0.000 1.159 36 Y CA 1.729 59.916 58.100 0.145 0.000 1.125 36 Y CB -0.456 38.043 38.460 0.065 0.000 0.969 36 Y HN 0.069 nan 8.280 nan 0.000 0.492 37 N N 0.626 119.289 118.700 -0.062 0.000 2.166 37 N HA -0.163 4.600 4.740 0.039 0.000 0.186 37 N C 2.020 177.464 175.510 -0.109 0.000 1.019 37 N CA 1.399 54.351 53.050 -0.163 0.000 0.856 37 N CB -0.775 37.728 38.487 0.027 0.000 0.993 37 N HN 0.564 nan 8.380 nan 0.000 0.426 38 A N 0.595 123.377 122.820 -0.063 0.000 1.883 38 A HA -0.166 4.177 4.320 0.039 0.000 0.217 38 A C 1.925 179.428 177.584 -0.135 0.000 1.186 38 A CA 1.139 53.104 52.037 -0.120 0.000 0.624 38 A CB -0.906 17.981 19.000 -0.188 0.000 0.822 38 A HN 0.242 nan 8.150 nan 0.000 0.444 39 Y N -0.178 120.080 120.300 -0.070 0.000 2.200 39 Y HA -0.130 4.443 4.550 0.038 0.000 0.290 39 Y C 2.660 178.487 175.900 -0.121 0.000 1.137 39 Y CA 1.603 59.659 58.100 -0.074 0.000 1.163 39 Y CB -0.361 38.073 38.460 -0.043 0.000 0.988 39 Y HN 0.244 nan 8.280 nan 0.000 0.518 40 R N 0.043 120.509 120.500 -0.057 0.000 2.081 40 R HA -0.173 4.191 4.340 0.039 0.000 0.235 40 R C 2.312 178.567 176.300 -0.075 0.000 1.131 40 R CA 1.583 57.605 56.100 -0.132 0.000 0.960 40 R CB -0.261 29.853 30.300 -0.311 0.000 0.856 40 R HN 0.246 nan 8.270 nan 0.000 0.436 41 K N 0.739 121.095 120.400 -0.073 0.000 2.026 41 K HA -0.145 4.198 4.320 0.039 0.000 0.208 41 K C 2.080 178.662 176.600 -0.029 0.000 1.048 41 K CA 1.529 57.788 56.287 -0.046 0.000 0.929 41 K CB -0.129 32.343 32.500 -0.046 0.000 0.713 41 K HN 0.156 nan 8.250 nan 0.000 0.439 42 A N 1.105 123.910 122.820 -0.024 0.000 1.883 42 A HA -0.130 4.213 4.320 0.039 0.000 0.217 42 A C 2.358 179.940 177.584 -0.003 0.000 1.186 42 A CA 2.023 54.053 52.037 -0.012 0.000 0.624 42 A CB -0.914 18.090 19.000 0.007 0.000 0.822 42 A HN 0.516 nan 8.150 nan 0.000 0.444 43 A N -0.804 122.019 122.820 0.006 0.000 1.933 43 A HA -0.072 4.272 4.320 0.039 0.000 0.218 43 A C 2.457 180.036 177.584 -0.008 0.000 1.175 43 A CA 2.123 54.157 52.037 -0.006 0.000 0.628 43 A CB -0.812 18.180 19.000 -0.013 0.000 0.814 43 A HN 0.451 nan 8.150 nan 0.000 0.444 44 S N -0.999 114.695 115.700 -0.011 0.000 2.345 44 S HA -0.131 4.362 4.470 0.039 0.000 0.220 44 S C 1.951 176.558 174.600 0.011 0.000 1.031 44 S CA 1.253 59.451 58.200 -0.003 0.000 0.996 44 S CB -0.551 62.644 63.200 -0.009 0.000 0.882 44 S HN 0.456 nan 8.310 nan 0.000 0.445 45 V N 1.957 121.876 119.914 0.009 0.000 2.490 45 V HA -0.117 4.027 4.120 0.039 0.000 0.250 45 V C 1.744 177.864 176.094 0.042 0.000 1.061 45 V CA 1.539 63.853 62.300 0.024 0.000 1.064 45 V CB -0.414 31.413 31.823 0.006 0.000 0.670 45 V HN 0.490 nan 8.190 nan 0.000 0.461 46 I N 0.139 120.720 120.570 0.019 0.000 2.439 46 I HA -0.101 4.092 4.170 0.039 0.000 0.251 46 I C 2.596 178.760 176.117 0.079 0.000 1.139 46 I CA 1.192 62.511 61.300 0.031 0.000 1.438 46 I CB -0.513 37.481 38.000 -0.011 0.000 1.085 46 I HN 0.380 nan 8.210 nan 0.000 0.427 47 A N 0.681 123.529 122.820 0.046 0.000 2.015 47 A HA -0.171 4.173 4.320 0.039 0.000 0.219 47 A C 2.179 179.793 177.584 0.051 0.000 1.163 47 A CA 1.379 53.440 52.037 0.040 0.000 0.646 47 A CB -0.288 18.723 19.000 0.018 0.000 0.806 47 A HN 0.341 nan 8.150 nan 0.000 0.448 48 K N -2.057 118.383 120.400 0.066 0.000 2.379 48 K HA 0.073 4.417 4.320 0.039 0.000 0.194 48 K C -0.111 176.542 176.600 0.088 0.000 1.031 48 K CA -0.177 56.144 56.287 0.058 0.000 1.037 48 K CB 0.033 32.564 32.500 0.051 0.000 0.824 48 K HN 0.555 nan 8.250 nan 0.000 0.516 49 Y N 4.493 124.787 120.300 -0.010 0.000 2.650 49 Y HA 0.012 4.585 4.550 0.038 0.000 0.342 49 Y C -1.695 174.170 175.900 -0.059 0.000 1.110 49 Y CA -2.014 56.085 58.100 -0.002 0.000 1.438 49 Y CB 0.712 39.195 38.460 0.039 0.000 1.181 49 Y HN 0.005 nan 8.280 nan 0.000 0.526 50 P HA 0.003 nan 4.420 nan 0.000 0.269 50 P C -1.158 175.558 177.300 -0.973 0.000 1.601 50 P CA 0.959 63.694 63.100 -0.608 0.000 0.831 50 P CB -0.052 31.297 31.700 -0.586 0.000 1.688 51 H N -0.852 117.997 119.070 -0.368 0.000 2.996 51 H HA 0.253 4.833 4.556 0.040 0.000 0.368 51 H C -0.419 174.958 175.328 0.082 0.000 1.185 51 H CA -0.848 55.083 56.048 -0.195 0.000 1.160 51 H CB 2.049 31.606 29.762 -0.342 0.000 1.820 51 H HN -0.051 nan 8.280 nan 0.000 0.547 52 K N 3.238 123.767 120.400 0.215 0.000 2.315 52 K HA 0.223 4.567 4.320 0.039 0.000 0.291 52 K C 0.050 176.787 176.600 0.229 0.000 1.074 52 K CA -0.355 56.047 56.287 0.193 0.000 0.936 52 K CB -0.028 32.548 32.500 0.128 0.000 1.049 52 K HN 0.424 nan 8.250 nan 0.000 0.471 53 I N 5.038 125.759 120.570 0.253 0.000 2.752 53 I HA -0.151 4.043 4.170 0.039 0.000 0.289 53 I C 1.040 177.239 176.117 0.137 0.000 1.197 53 I CA 0.791 62.207 61.300 0.193 0.000 1.432 53 I CB 0.499 38.563 38.000 0.106 0.000 1.359 53 I HN 0.683 nan 8.210 nan 0.000 0.571 54 K N 3.593 124.058 120.400 0.108 0.000 2.373 54 K HA 0.148 4.492 4.320 0.039 0.000 0.200 54 K C -0.041 176.597 176.600 0.064 0.000 1.054 54 K CA 0.086 56.422 56.287 0.082 0.000 1.065 54 K CB 0.527 33.066 32.500 0.066 0.000 0.886 54 K HN 0.798 nan 8.250 nan 0.000 0.546 55 S N -2.441 113.293 115.700 0.056 0.000 2.587 55 S HA 0.326 4.820 4.470 0.039 0.000 0.269 55 S C 0.793 175.410 174.600 0.029 0.000 1.154 55 S CA -0.577 57.649 58.200 0.043 0.000 0.824 55 S CB 1.069 64.287 63.200 0.031 0.000 1.118 55 S HN 0.037 nan 8.310 nan 0.000 0.462 56 G N 0.670 109.488 108.800 0.029 0.000 2.422 56 G HA2 0.150 4.134 3.960 0.039 0.000 0.218 56 G HA3 0.150 4.134 3.960 0.039 0.000 0.218 56 G C 1.456 176.354 174.900 -0.003 0.000 1.140 56 G CA 0.944 46.054 45.100 0.016 0.000 0.775 56 G HN 1.340 nan 8.290 nan 0.000 0.545 57 A N 0.697 123.518 122.820 0.001 0.000 1.933 57 A HA -0.045 4.298 4.320 0.039 0.000 0.218 57 A C 2.129 179.702 177.584 -0.018 0.000 1.175 57 A CA 1.996 54.030 52.037 -0.005 0.000 0.628 57 A CB -0.429 18.572 19.000 0.003 0.000 0.814 57 A HN 0.472 nan 8.150 nan 0.000 0.444 58 E N -0.157 120.032 120.200 -0.017 0.000 2.051 58 E HA -0.136 4.238 4.350 0.039 0.000 0.192 58 E C 2.152 178.684 176.600 -0.114 0.000 0.991 58 E CA 1.039 57.419 56.400 -0.033 0.000 0.799 58 E CB -0.245 29.457 29.700 0.003 0.000 0.748 58 E HN 0.532 nan 8.360 nan 0.000 0.449 59 A N 1.313 124.059 122.820 -0.122 0.000 1.969 59 A HA -0.183 4.160 4.320 0.039 0.000 0.218 59 A C 2.073 179.580 177.584 -0.129 0.000 1.169 59 A CA 1.557 53.487 52.037 -0.178 0.000 0.635 59 A CB -0.427 18.506 19.000 -0.113 0.000 0.810 59 A HN 0.185 nan 8.150 nan 0.000 0.445 60 K N 0.127 120.482 120.400 -0.074 0.000 2.360 60 K HA -0.109 4.234 4.320 0.039 0.000 0.201 60 K C 1.574 178.143 176.600 -0.051 0.000 1.046 60 K CA 1.278 57.533 56.287 -0.052 0.000 0.945 60 K CB -0.114 32.368 32.500 -0.030 0.000 0.750 60 K HN 0.471 nan 8.250 nan 0.000 0.464 61 K N 0.270 120.634 120.400 -0.059 0.000 2.362 61 K HA -0.006 4.338 4.320 0.039 0.000 0.200 61 K C 0.256 176.833 176.600 -0.039 0.000 1.046 61 K CA 0.365 56.630 56.287 -0.037 0.000 0.952 61 K CB 0.007 32.494 32.500 -0.022 0.000 0.753 61 K HN 0.149 nan 8.250 nan 0.000 0.466 62 L N 3.083 124.260 121.223 -0.076 0.000 2.371 62 L HA 0.198 4.562 4.340 0.039 0.000 0.272 62 L C -2.063 174.785 176.870 -0.038 0.000 1.124 62 L CA -2.265 52.539 54.840 -0.059 0.000 0.816 62 L CB 0.310 42.301 42.059 -0.114 0.000 1.129 62 L HN -0.099 nan 8.230 nan 0.000 0.448 63 P HA 0.105 nan 4.420 nan 0.000 0.271 63 P C 0.578 177.864 177.300 -0.024 0.000 1.233 63 P CA 0.396 63.486 63.100 -0.016 0.000 0.764 63 P CB 1.305 33.003 31.700 -0.003 0.000 0.825 64 G N 2.007 110.787 108.800 -0.033 0.000 2.231 64 G HA2 -0.158 3.826 3.960 0.039 0.000 0.206 64 G HA3 -0.158 3.826 3.960 0.039 0.000 0.206 64 G C -0.302 174.567 174.900 -0.052 0.000 0.996 64 G CA -0.305 44.770 45.100 -0.041 0.000 0.645 64 G HN 0.512 nan 8.290 nan 0.000 0.498 65 V N 1.712 121.597 119.914 -0.049 0.000 2.347 65 V HA 0.758 4.902 4.120 0.039 0.000 0.280 65 V C 1.000 177.067 176.094 -0.045 0.000 1.021 65 V CA 0.265 62.535 62.300 -0.049 0.000 0.847 65 V CB 1.037 32.826 31.823 -0.056 0.000 0.990 65 V HN 0.677 nan 8.190 nan 0.000 0.444 66 G N 2.864 111.636 108.800 -0.047 0.000 2.828 66 G HA2 0.381 4.364 3.960 0.039 0.000 0.244 66 G HA3 0.381 4.364 3.960 0.039 0.000 0.244 66 G C 0.916 175.801 174.900 -0.024 0.000 1.365 66 G CA 0.335 45.411 45.100 -0.039 0.000 1.041 66 G HN 0.501 nan 8.290 nan 0.000 0.560 67 T N 0.263 114.805 114.554 -0.019 0.000 2.708 67 T HA -0.093 4.280 4.350 0.039 0.000 0.266 67 T C 2.325 177.028 174.700 0.004 0.000 1.037 67 T CA 1.579 63.675 62.100 -0.007 0.000 1.146 67 T CB -0.199 68.666 68.868 -0.005 0.000 0.865 67 T HN 0.382 nan 8.240 nan 0.000 0.435 68 K N 0.598 121.000 120.400 0.002 0.000 2.057 68 K HA 0.088 4.432 4.320 0.039 0.000 0.206 68 K C 2.233 178.862 176.600 0.048 0.000 1.050 68 K CA 1.039 57.341 56.287 0.024 0.000 0.935 68 K CB -0.292 32.220 32.500 0.020 0.000 0.715 68 K HN 0.326 nan 8.250 nan 0.000 0.439 69 I N 1.128 121.719 120.570 0.035 0.000 2.493 69 I HA -0.207 3.986 4.170 0.039 0.000 0.254 69 I C 2.432 178.576 176.117 0.046 0.000 1.160 69 I CA 0.539 61.880 61.300 0.068 0.000 1.445 69 I CB -0.247 37.782 38.000 0.048 0.000 1.086 69 I HN 0.139 nan 8.210 nan 0.000 0.433 70 A N 0.691 123.525 122.820 0.023 0.000 1.898 70 A HA -0.186 4.157 4.320 0.039 0.000 0.216 70 A C 2.185 179.791 177.584 0.036 0.000 1.181 70 A CA 1.382 53.430 52.037 0.019 0.000 0.620 70 A CB -0.441 18.562 19.000 0.005 0.000 0.819 70 A HN 0.410 nan 8.150 nan 0.000 0.442 71 E N -0.008 120.216 120.200 0.039 0.000 2.077 71 E HA -0.194 4.179 4.350 0.039 0.000 0.193 71 E C 2.009 178.649 176.600 0.066 0.000 0.989 71 E CA 1.317 57.744 56.400 0.046 0.000 0.800 71 E CB -0.184 29.540 29.700 0.041 0.000 0.746 71 E HN 0.568 nan 8.360 nan 0.000 0.452 72 K N 0.576 121.023 120.400 0.078 0.000 2.097 72 K HA -0.096 4.248 4.320 0.039 0.000 0.206 72 K C 2.133 178.807 176.600 0.122 0.000 1.049 72 K CA 0.913 57.259 56.287 0.099 0.000 0.933 72 K CB -0.050 32.514 32.500 0.107 0.000 0.717 72 K HN 0.122 nan 8.250 nan 0.000 0.442 73 I N 1.193 121.823 120.570 0.101 0.000 2.252 73 I HA -0.264 3.930 4.170 0.039 0.000 0.245 73 I C 1.748 177.959 176.117 0.157 0.000 1.102 73 I CA 1.071 62.448 61.300 0.128 0.000 1.385 73 I CB -0.236 37.806 38.000 0.070 0.000 1.064 73 I HN 0.155 nan 8.210 nan 0.000 0.414 74 D N 0.642 121.103 120.400 0.101 0.000 2.123 74 D HA -0.247 4.417 4.640 0.039 0.000 0.196 74 D C 1.998 178.348 176.300 0.083 0.000 0.992 74 D CA 1.357 55.406 54.000 0.080 0.000 0.833 74 D CB -0.146 40.685 40.800 0.053 0.000 0.954 74 D HN 0.430 nan 8.370 nan 0.000 0.455 75 E N -0.408 119.850 120.200 0.096 0.000 2.047 75 E HA -0.176 4.197 4.350 0.039 0.000 0.191 75 E C 2.126 178.784 176.600 0.096 0.000 0.987 75 E CA 0.518 56.967 56.400 0.082 0.000 0.799 75 E CB -0.226 29.525 29.700 0.086 0.000 0.752 75 E HN 0.220 nan 8.360 nan 0.000 0.449 76 F N 1.270 121.232 119.950 0.020 0.000 2.171 76 F HA -0.160 4.391 4.527 0.040 0.000 0.300 76 F C 1.891 177.703 175.800 0.020 0.000 1.090 76 F CA 1.260 59.272 58.000 0.021 0.000 1.293 76 F CB -0.037 38.977 39.000 0.024 0.000 1.013 76 F HN 0.009 nan 8.300 nan 0.000 0.486 77 L N -0.296 120.976 121.223 0.080 0.000 2.093 77 L HA -0.129 4.234 4.340 0.039 0.000 0.208 77 L C 2.749 179.563 176.870 -0.094 0.000 1.085 77 L CA 1.074 55.904 54.840 -0.016 0.000 0.755 77 L CB -1.081 41.038 42.059 0.100 0.000 0.904 77 L HN 0.258 nan 8.230 nan 0.000 0.435 78 A N -0.270 122.519 122.820 -0.052 0.000 1.930 78 A HA -0.135 4.208 4.320 0.039 0.000 0.215 78 A C 2.288 179.822 177.584 -0.084 0.000 1.176 78 A CA 1.879 53.885 52.037 -0.050 0.000 0.632 78 A CB -0.517 18.474 19.000 -0.016 0.000 0.819 78 A HN 0.475 nan 8.150 nan 0.000 0.445 79 T N -5.843 108.643 114.554 -0.112 0.000 3.001 79 T HA 0.420 4.793 4.350 0.039 0.000 0.251 79 T C 1.366 175.950 174.700 -0.193 0.000 1.040 79 T CA 1.140 63.172 62.100 -0.114 0.000 0.985 79 T CB 0.356 69.187 68.868 -0.063 0.000 1.011 79 T HN 1.685 nan 8.240 nan 0.000 0.509 80 G N 2.168 110.738 108.800 -0.383 0.000 2.143 80 G HA2 -0.228 3.756 3.960 0.039 0.000 0.249 80 G HA3 -0.228 3.756 3.960 0.039 0.000 0.249 80 G C -0.088 174.549 174.900 -0.438 0.000 0.981 80 G CA 0.621 45.378 45.100 -0.571 0.000 0.665 80 G HN 1.030 nan 8.290 nan 0.000 0.528 81 K N -2.082 118.189 120.400 -0.215 0.000 2.614 81 K HA 0.804 5.148 4.320 0.039 0.000 0.293 81 K C -1.887 174.809 176.600 0.161 0.000 1.045 81 K CA -1.327 55.005 56.287 0.075 0.000 0.880 81 K CB 1.238 33.760 32.500 0.037 0.000 1.552 81 K HN 0.673 nan 8.250 nan 0.000 0.404 82 L N 1.827 123.148 121.223 0.163 0.000 2.406 82 L HA 0.460 4.823 4.340 0.039 0.000 0.270 82 L C 0.945 177.853 176.870 0.065 0.000 0.982 82 L CA -0.287 54.626 54.840 0.122 0.000 0.843 82 L CB 1.646 43.783 42.059 0.129 0.000 1.225 82 L HN 0.751 nan 8.230 nan 0.000 0.412 83 R N 2.417 122.943 120.500 0.043 0.000 2.112 83 R HA -0.210 4.154 4.340 0.039 0.000 0.242 83 R C 1.366 177.669 176.300 0.004 0.000 1.137 83 R CA 2.281 58.393 56.100 0.020 0.000 0.944 83 R CB -0.133 30.176 30.300 0.015 0.000 0.857 83 R HN 0.627 nan 8.270 nan 0.000 0.435 84 K N 0.255 120.657 120.400 0.004 0.000 2.063 84 K HA -0.168 4.176 4.320 0.039 0.000 0.208 84 K C 2.088 178.653 176.600 -0.059 0.000 1.048 84 K CA 1.097 57.369 56.287 -0.024 0.000 0.928 84 K CB -0.246 32.247 32.500 -0.010 0.000 0.713 84 K HN 0.031 nan 8.250 nan 0.000 0.442 85 L N 1.800 123.007 121.223 -0.027 0.000 2.056 85 L HA -0.139 4.224 4.340 0.039 0.000 0.207 85 L C 2.020 178.874 176.870 -0.026 0.000 1.078 85 L CA 1.810 56.632 54.840 -0.029 0.000 0.749 85 L CB -0.387 41.696 42.059 0.039 0.000 0.901 85 L HN 0.104 nan 8.230 nan 0.000 0.433 86 E N -0.267 119.935 120.200 0.003 0.000 2.085 86 E HA -0.266 4.107 4.350 0.039 0.000 0.194 86 E C 2.188 178.773 176.600 -0.024 0.000 0.994 86 E CA 1.075 57.479 56.400 0.007 0.000 0.801 86 E CB -0.128 29.582 29.700 0.016 0.000 0.743 86 E HN 0.300 nan 8.360 nan 0.000 0.453 87 K N 1.053 121.426 120.400 -0.046 0.000 2.025 87 K HA -0.008 4.336 4.320 0.039 0.000 0.207 87 K C 2.115 178.650 176.600 -0.108 0.000 1.049 87 K CA 0.731 56.982 56.287 -0.061 0.000 0.933 87 K CB -0.411 32.055 32.500 -0.056 0.000 0.714 87 K HN 0.060 nan 8.250 nan 0.000 0.438 88 I N 0.410 120.862 120.570 -0.196 0.000 2.208 88 I HA -0.322 3.872 4.170 0.039 0.000 0.245 88 I C 2.238 178.188 176.117 -0.279 0.000 1.097 88 I CA 1.302 62.377 61.300 -0.374 0.000 1.363 88 I CB -0.250 37.278 38.000 -0.786 0.000 1.051 88 I HN 0.174 nan 8.210 nan 0.000 0.413 89 R N 0.864 121.287 120.500 -0.128 0.000 2.091 89 R HA -0.223 4.140 4.340 0.039 0.000 0.238 89 R C 2.205 178.525 176.300 0.033 0.000 1.136 89 R CA 1.779 57.906 56.100 0.045 0.000 0.959 89 R CB -0.371 29.976 30.300 0.079 0.000 0.856 89 R HN 0.606 nan 8.270 nan 0.000 0.437 90 Q N 0.686 120.484 119.800 -0.004 0.000 2.451 90 Q HA -0.004 4.360 4.340 0.039 0.000 0.206 90 Q C -0.372 175.624 176.000 -0.006 0.000 0.947 90 Q CA 0.342 56.145 55.803 -0.000 0.000 0.937 90 Q CB -0.016 28.719 28.738 -0.005 0.000 1.025 90 Q HN 0.118 nan 8.270 nan 0.000 0.511 91 D N 1.411 121.798 120.400 -0.022 0.000 2.338 91 D HA -0.031 4.633 4.640 0.039 0.000 0.255 91 D C 0.368 176.677 176.300 0.015 0.000 1.237 91 D CA -0.086 53.903 54.000 -0.018 0.000 0.883 91 D CB 0.892 41.662 40.800 -0.050 0.000 1.087 91 D HN 0.099 nan 8.370 nan 0.000 0.485 92 D N 2.092 122.502 120.400 0.016 0.000 2.116 92 D HA -0.209 4.455 4.640 0.039 0.000 0.193 92 D C 1.442 177.771 176.300 0.048 0.000 0.998 92 D CA 1.660 55.677 54.000 0.028 0.000 0.836 92 D CB 0.245 41.055 40.800 0.017 0.000 0.951 92 D HN 0.440 nan 8.370 nan 0.000 0.449 93 T N -1.096 113.484 114.554 0.043 0.000 2.674 93 T HA -0.102 4.271 4.350 0.039 0.000 0.265 93 T C 2.147 176.900 174.700 0.088 0.000 1.039 93 T CA 1.569 63.704 62.100 0.059 0.000 1.150 93 T CB -0.424 68.469 68.868 0.042 0.000 0.864 93 T HN 0.057 nan 8.240 nan 0.000 0.427 94 S N 1.630 117.379 115.700 0.081 0.000 2.383 94 S HA -0.102 4.392 4.470 0.039 0.000 0.227 94 S C 2.507 177.267 174.600 0.267 0.000 1.026 94 S CA 1.328 59.609 58.200 0.134 0.000 0.981 94 S CB -0.378 62.833 63.200 0.019 0.000 0.818 94 S HN 0.726 nan 8.310 nan 0.000 0.472 95 S N 1.307 117.144 115.700 0.228 0.000 2.406 95 S HA 0.018 4.512 4.470 0.039 0.000 0.228 95 S C 1.877 176.622 174.600 0.243 0.000 1.020 95 S CA 1.063 59.437 58.200 0.291 0.000 0.965 95 S CB -0.402 62.913 63.200 0.192 0.000 0.798 95 S HN 0.329 nan 8.310 nan 0.000 0.488 96 S N 1.895 117.708 115.700 0.188 0.000 2.371 96 S HA 0.186 4.679 4.470 0.039 0.000 0.224 96 S C 1.769 176.502 174.600 0.222 0.000 1.029 96 S CA 1.091 59.413 58.200 0.204 0.000 0.978 96 S CB -0.463 62.819 63.200 0.137 0.000 0.833 96 S HN 0.502 nan 8.310 nan 0.000 0.466 97 I N 1.995 122.672 120.570 0.179 0.000 2.142 97 I HA -0.224 3.970 4.170 0.039 0.000 0.240 97 I C 2.453 178.650 176.117 0.132 0.000 1.078 97 I CA 1.295 62.683 61.300 0.147 0.000 1.343 97 I CB -0.508 37.571 38.000 0.132 0.000 1.046 97 I HN 0.279 nan 8.210 nan 0.000 0.405 98 N N 1.034 119.833 118.700 0.166 0.000 2.104 98 N HA -0.279 4.485 4.740 0.039 0.000 0.190 98 N C 1.819 177.379 175.510 0.084 0.000 1.024 98 N CA 1.604 54.700 53.050 0.077 0.000 0.853 98 N CB -0.315 38.177 38.487 0.009 0.000 1.008 98 N HN 0.298 nan 8.380 nan 0.000 0.424 99 F N 0.876 120.851 119.950 0.042 0.000 2.113 99 F HA 0.025 4.576 4.527 0.040 0.000 0.297 99 F C 1.831 177.676 175.800 0.075 0.000 1.103 99 F CA 1.132 59.164 58.000 0.054 0.000 1.248 99 F CB -0.470 38.556 39.000 0.042 0.000 0.999 99 F HN 0.054 nan 8.300 nan 0.000 0.475 100 L N 0.270 121.378 121.223 -0.191 0.000 2.127 100 L HA -0.226 4.137 4.340 0.039 0.000 0.211 100 L C 2.454 179.214 176.870 -0.183 0.000 1.089 100 L CA 1.800 56.474 54.840 -0.277 0.000 0.757 100 L CB -1.397 40.647 42.059 -0.026 0.000 0.899 100 L HN 0.371 nan 8.230 nan 0.000 0.434 101 T N -3.248 111.247 114.554 -0.099 0.000 3.025 101 T HA -0.169 4.204 4.350 0.039 0.000 0.270 101 T C 1.789 176.445 174.700 -0.072 0.000 1.126 101 T CA 0.622 62.683 62.100 -0.065 0.000 1.105 101 T CB -0.301 68.532 68.868 -0.058 0.000 0.884 101 T HN 0.315 nan 8.240 nan 0.000 0.522 102 R N 0.540 120.976 120.500 -0.106 0.000 2.280 102 R HA 0.155 4.518 4.340 0.039 0.000 0.207 102 R C 0.143 176.465 176.300 0.036 0.000 1.043 102 R CA 0.095 56.163 56.100 -0.054 0.000 1.006 102 R CB -0.149 30.135 30.300 -0.026 0.000 0.885 102 R HN 0.323 nan 8.270 nan 0.000 0.467 103 V N 1.583 121.558 119.914 0.101 0.000 2.455 103 V HA 0.005 4.148 4.120 0.039 0.000 0.273 103 V C 0.503 176.652 176.094 0.092 0.000 1.045 103 V CA -0.234 62.170 62.300 0.174 0.000 0.976 103 V CB 1.382 33.248 31.823 0.072 0.000 0.993 103 V HN 0.123 nan 8.190 nan 0.000 0.475 104 S N 4.298 120.098 115.700 0.167 0.000 2.544 104 S HA 0.396 4.890 4.470 0.039 0.000 0.290 104 S C 1.304 175.916 174.600 0.021 0.000 1.276 104 S CA 0.839 59.143 58.200 0.172 0.000 1.075 104 S CB -0.020 63.421 63.200 0.402 0.000 0.849 104 S HN 1.621 nan 8.310 nan 0.000 0.494 105 G N 4.135 112.738 108.800 -0.328 0.000 2.259 105 G HA2 -0.188 3.796 3.960 0.039 0.000 0.217 105 G HA3 -0.188 3.796 3.960 0.039 0.000 0.217 105 G C 0.107 174.872 174.900 -0.225 0.000 1.001 105 G CA -0.029 44.676 45.100 -0.658 0.000 0.627 105 G HN 0.720 nan 8.290 nan 0.000 0.501 106 I N 2.649 123.169 120.570 -0.083 0.000 2.306 106 I HA 0.549 4.742 4.170 0.039 0.000 0.288 106 I C 1.188 177.289 176.117 -0.026 0.000 1.036 106 I CA -0.113 61.194 61.300 0.010 0.000 1.221 106 I CB 1.106 39.155 38.000 0.082 0.000 1.385 106 I HN 0.215 nan 8.210 nan 0.000 0.472 107 G N 6.314 115.089 108.800 -0.041 0.000 2.583 107 G HA2 0.358 4.341 3.960 0.039 0.000 0.280 107 G HA3 0.358 4.341 3.960 0.039 0.000 0.280 107 G C -2.052 172.827 174.900 -0.035 0.000 1.376 107 G CA -0.981 44.087 45.100 -0.054 0.000 1.043 107 G HN 0.313 nan 8.290 nan 0.000 0.538 108 P HA -0.095 nan 4.420 nan 0.000 0.216 108 P C 2.226 179.513 177.300 -0.022 0.000 1.150 108 P CA 1.783 64.866 63.100 -0.028 0.000 0.837 108 P CB 0.192 31.868 31.700 -0.041 0.000 0.786 109 S N -0.891 114.785 115.700 -0.041 0.000 2.345 109 S HA -0.149 4.344 4.470 0.039 0.000 0.220 109 S C 1.989 176.535 174.600 -0.089 0.000 1.031 109 S CA 1.444 59.610 58.200 -0.056 0.000 0.996 109 S CB -1.056 62.107 63.200 -0.061 0.000 0.882 109 S HN 0.058 nan 8.310 nan 0.000 0.445 110 A N 1.372 124.131 122.820 -0.102 0.000 1.898 110 A HA 0.225 4.568 4.320 0.039 0.000 0.216 110 A C 2.461 179.989 177.584 -0.093 0.000 1.181 110 A CA 1.842 53.759 52.037 -0.199 0.000 0.620 110 A CB -1.391 17.544 19.000 -0.108 0.000 0.819 110 A HN 0.753 nan 8.150 nan 0.000 0.442 111 A N -0.004 122.860 122.820 0.075 0.000 1.908 111 A HA -0.201 4.143 4.320 0.039 0.000 0.218 111 A C 2.251 179.907 177.584 0.121 0.000 1.181 111 A CA 1.922 54.062 52.037 0.172 0.000 0.627 111 A CB -0.516 18.543 19.000 0.098 0.000 0.818 111 A HN 0.604 nan 8.150 nan 0.000 0.445 112 R N -0.184 120.341 120.500 0.041 0.000 2.081 112 R HA -0.139 4.224 4.340 0.039 0.000 0.235 112 R C 2.216 178.518 176.300 0.004 0.000 1.131 112 R CA 1.930 58.047 56.100 0.029 0.000 0.960 112 R CB -0.274 30.030 30.300 0.007 0.000 0.856 112 R HN 0.508 nan 8.270 nan 0.000 0.436 113 K N -0.608 119.746 120.400 -0.078 0.000 2.097 113 K HA -0.112 4.232 4.320 0.039 0.000 0.205 113 K C 1.749 178.298 176.600 -0.084 0.000 1.050 113 K CA 1.284 57.490 56.287 -0.133 0.000 0.938 113 K CB -0.087 32.254 32.500 -0.264 0.000 0.718 113 K HN 0.085 nan 8.250 nan 0.000 0.442 114 F N 0.665 120.615 119.950 0.001 0.000 2.102 114 F HA -0.178 4.372 4.527 0.039 0.000 0.298 114 F C 2.231 178.038 175.800 0.010 0.000 1.105 114 F CA 0.847 58.849 58.000 0.002 0.000 1.239 114 F CB -0.736 38.263 39.000 -0.002 0.000 0.991 114 F HN -0.182 nan 8.300 nan 0.000 0.474 115 V N -0.085 119.956 119.914 0.210 0.000 2.407 115 V HA -0.258 3.885 4.120 0.039 0.000 0.248 115 V C 1.945 178.091 176.094 0.088 0.000 1.055 115 V CA 1.897 64.276 62.300 0.131 0.000 1.049 115 V CB -0.581 31.309 31.823 0.112 0.000 0.662 115 V HN 0.245 nan 8.190 nan 0.000 0.455 116 D N 0.720 121.160 120.400 0.067 0.000 2.221 116 D HA -0.159 4.505 4.640 0.039 0.000 0.204 116 D C 1.732 178.057 176.300 0.042 0.000 0.982 116 D CA 1.446 55.470 54.000 0.040 0.000 0.857 116 D CB -0.100 40.710 40.800 0.017 0.000 0.934 116 D HN 0.781 nan 8.370 nan 0.000 0.475 117 E N -0.762 119.476 120.200 0.062 0.000 2.496 117 E HA 0.371 4.744 4.350 0.039 0.000 0.202 117 E C 0.947 177.589 176.600 0.069 0.000 1.021 117 E CA 0.185 56.622 56.400 0.060 0.000 1.015 117 E CB 0.210 29.948 29.700 0.063 0.000 1.102 117 E HN 0.061 nan 8.360 nan 0.000 0.452 118 G N 1.511 110.350 108.800 0.065 0.000 2.179 118 G HA2 -0.296 3.687 3.960 0.039 0.000 0.260 118 G HA3 -0.296 3.687 3.960 0.039 0.000 0.260 118 G C 0.187 175.119 174.900 0.053 0.000 0.977 118 G CA 0.159 45.290 45.100 0.052 0.000 0.641 118 G HN 0.418 nan 8.290 nan 0.000 0.533 119 I N 0.556 121.178 120.570 0.086 0.000 2.291 119 I HA 0.331 4.524 4.170 0.039 0.000 0.292 119 I C 1.077 177.225 176.117 0.051 0.000 1.064 119 I CA -0.147 61.180 61.300 0.045 0.000 1.269 119 I CB 1.186 39.214 38.000 0.048 0.000 1.418 119 I HN 0.078 nan 8.210 nan 0.000 0.485 120 K N 2.973 123.389 120.400 0.026 0.000 2.491 120 K HA 0.154 4.498 4.320 0.039 0.000 0.211 120 K C 0.381 177.030 176.600 0.082 0.000 1.210 120 K CA 0.102 56.426 56.287 0.062 0.000 1.003 120 K CB 0.985 33.516 32.500 0.052 0.000 1.009 120 K HN 0.699 nan 8.250 nan 0.000 0.577 121 T N -2.890 111.679 114.554 0.025 0.000 2.907 121 T HA 0.383 4.756 4.350 0.039 0.000 0.290 121 T C 1.017 175.712 174.700 -0.007 0.000 1.066 121 T CA -0.888 61.238 62.100 0.044 0.000 1.012 121 T CB 1.264 70.104 68.868 -0.046 0.000 1.184 121 T HN -0.128 nan 8.240 nan 0.000 0.522 122 L N 0.128 121.355 121.223 0.007 0.000 2.131 122 L HA -0.058 4.305 4.340 0.039 0.000 0.210 122 L C 2.616 179.406 176.870 -0.134 0.000 1.092 122 L CA 1.372 56.130 54.840 -0.136 0.000 0.759 122 L CB -0.614 41.315 42.059 -0.218 0.000 0.903 122 L HN 0.695 nan 8.230 nan 0.000 0.435 123 E N 0.173 120.313 120.200 -0.101 0.000 2.077 123 E HA -0.194 4.179 4.350 0.039 0.000 0.193 123 E C 1.838 178.384 176.600 -0.090 0.000 0.989 123 E CA 1.196 57.541 56.400 -0.090 0.000 0.800 123 E CB -0.271 29.385 29.700 -0.074 0.000 0.746 123 E HN 0.396 nan 8.360 nan 0.000 0.452 124 D N 0.090 120.437 120.400 -0.089 0.000 2.144 124 D HA -0.109 4.555 4.640 0.039 0.000 0.200 124 D C 2.051 178.270 176.300 -0.135 0.000 0.978 124 D CA 0.671 54.617 54.000 -0.089 0.000 0.833 124 D CB -0.153 40.603 40.800 -0.072 0.000 0.961 124 D HN 0.177 nan 8.370 nan 0.000 0.470 125 L N 0.628 121.735 121.223 -0.193 0.000 2.017 125 L HA -0.130 4.233 4.340 0.039 0.000 0.208 125 L C 2.660 179.423 176.870 -0.178 0.000 1.073 125 L CA 1.055 55.735 54.840 -0.266 0.000 0.745 125 L CB -0.282 41.582 42.059 -0.325 0.000 0.894 125 L HN -0.062 nan 8.230 nan 0.000 0.432 126 R N 0.899 121.312 120.500 -0.146 0.000 2.117 126 R HA -0.200 4.163 4.340 0.039 0.000 0.243 126 R C 1.871 178.120 176.300 -0.086 0.000 1.143 126 R CA 1.730 57.762 56.100 -0.113 0.000 0.968 126 R CB -0.370 29.869 30.300 -0.102 0.000 0.863 126 R HN 0.497 nan 8.270 nan 0.000 0.444 127 K N -0.273 120.081 120.400 -0.077 0.000 2.437 127 K HA 0.099 4.443 4.320 0.039 0.000 0.198 127 K C 0.357 176.932 176.600 -0.043 0.000 1.024 127 K CA 0.330 56.585 56.287 -0.053 0.000 1.148 127 K CB 0.392 32.865 32.500 -0.044 0.000 0.860 127 K HN 0.011 nan 8.250 nan 0.000 0.515 128 N N 1.904 120.571 118.700 -0.056 0.000 2.517 128 N HA -0.016 4.748 4.740 0.039 0.000 0.285 128 N C 0.137 175.634 175.510 -0.021 0.000 1.528 128 N CA 0.058 53.091 53.050 -0.028 0.000 0.892 128 N CB 1.082 39.553 38.487 -0.027 0.000 1.356 128 N HN 0.381 nan 8.380 nan 0.000 0.495 129 E N 1.713 121.896 120.200 -0.029 0.000 2.147 129 E HA -0.231 4.142 4.350 0.039 0.000 0.199 129 E C 1.051 177.662 176.600 0.019 0.000 1.005 129 E CA 1.835 58.224 56.400 -0.018 0.000 0.810 129 E CB 0.173 29.859 29.700 -0.023 0.000 0.736 129 E HN 0.339 nan 8.360 nan 0.000 0.460 130 D N 0.240 120.655 120.400 0.026 0.000 2.351 130 D HA -0.200 4.463 4.640 0.039 0.000 0.216 130 D C 1.165 177.505 176.300 0.067 0.000 0.968 130 D CA 0.912 54.936 54.000 0.040 0.000 0.899 130 D CB -0.159 40.659 40.800 0.031 0.000 0.907 130 D HN 0.280 nan 8.370 nan 0.000 0.514 131 K N -0.701 119.757 120.400 0.097 0.000 2.367 131 K HA 0.161 4.505 4.320 0.039 0.000 0.194 131 K C -0.041 176.704 176.600 0.242 0.000 1.027 131 K CA -0.340 56.051 56.287 0.173 0.000 1.075 131 K CB 0.650 33.313 32.500 0.270 0.000 0.845 131 K HN 0.024 nan 8.250 nan 0.000 0.529 132 L N 2.299 123.622 121.223 0.167 0.000 2.309 132 L HA 0.156 4.519 4.340 0.039 0.000 0.282 132 L C 0.135 177.079 176.870 0.123 0.000 1.036 132 L CA -0.683 54.260 54.840 0.171 0.000 0.806 132 L CB 1.001 43.103 42.059 0.071 0.000 1.220 132 L HN 0.145 nan 8.230 nan 0.000 0.429 133 N N 0.036 118.813 118.700 0.128 0.000 2.327 133 N HA 0.014 4.778 4.740 0.039 0.000 0.257 133 N C 1.004 176.605 175.510 0.152 0.000 1.281 133 N CA -0.085 53.041 53.050 0.128 0.000 0.942 133 N CB 0.073 38.630 38.487 0.116 0.000 1.199 133 N HN 0.627 nan 8.380 nan 0.000 0.532 134 H N -1.275 117.847 119.070 0.087 0.000 2.319 134 H HA -0.209 4.371 4.556 0.039 0.000 0.297 134 H C 1.919 177.328 175.328 0.135 0.000 1.097 134 H CA 2.517 58.617 56.048 0.086 0.000 1.285 134 H CB -0.498 29.305 29.762 0.069 0.000 1.368 134 H HN 0.818 nan 8.280 nan 0.000 0.495 135 H N -0.434 118.641 119.070 0.009 0.000 2.319 135 H HA -0.159 4.420 4.556 0.039 0.000 0.299 135 H C 2.303 177.611 175.328 -0.033 0.000 1.092 135 H CA 1.662 57.691 56.048 -0.032 0.000 1.302 135 H CB 0.153 29.940 29.762 0.042 0.000 1.373 135 H HN 0.515 nan 8.280 nan 0.000 0.497 136 Q N 0.039 119.944 119.800 0.175 0.000 2.135 136 Q HA -0.157 4.207 4.340 0.039 0.000 0.204 136 Q C 2.481 178.501 176.000 0.032 0.000 0.981 136 Q CA 1.454 57.312 55.803 0.092 0.000 0.856 136 Q CB -0.001 28.787 28.738 0.083 0.000 0.902 136 Q HN 0.499 nan 8.270 nan 0.000 0.425 137 R N 0.179 120.668 120.500 -0.017 0.000 2.096 137 R HA -0.086 4.277 4.340 0.039 0.000 0.235 137 R C 2.182 178.391 176.300 -0.151 0.000 1.127 137 R CA 1.148 57.196 56.100 -0.088 0.000 0.968 137 R CB -0.243 30.007 30.300 -0.084 0.000 0.861 137 R HN 0.290 nan 8.270 nan 0.000 0.440 138 I N -0.150 120.327 120.570 -0.154 0.000 2.353 138 I HA -0.132 4.061 4.170 0.039 0.000 0.248 138 I C 2.482 178.559 176.117 -0.065 0.000 1.119 138 I CA 1.250 62.461 61.300 -0.148 0.000 1.417 138 I CB -0.491 37.465 38.000 -0.073 0.000 1.078 138 I HN 0.293 nan 8.210 nan 0.000 0.421 139 G N 1.014 109.872 108.800 0.097 0.000 2.408 139 G HA2 -0.235 3.748 3.960 0.039 0.000 0.217 139 G HA3 -0.235 3.748 3.960 0.039 0.000 0.217 139 G C 1.631 176.541 174.900 0.016 0.000 1.150 139 G CA 0.461 45.660 45.100 0.165 0.000 0.776 139 G HN 0.248 nan 8.290 nan 0.000 0.542 140 L N 0.765 121.961 121.223 -0.045 0.000 2.044 140 L HA 0.169 4.532 4.340 0.039 0.000 0.205 140 L C 2.613 179.378 176.870 -0.174 0.000 1.075 140 L CA 2.367 57.159 54.840 -0.079 0.000 0.747 140 L CB -0.605 41.375 42.059 -0.131 0.000 0.903 140 L HN 0.227 nan 8.230 nan 0.000 0.435 141 K N -1.321 118.876 120.400 -0.338 0.000 2.113 141 K HA -0.225 4.118 4.320 0.039 0.000 0.208 141 K C 0.634 176.826 176.600 -0.679 0.000 1.047 141 K CA 1.859 57.804 56.287 -0.570 0.000 0.928 141 K CB -0.193 31.794 32.500 -0.854 0.000 0.716 141 K HN 0.442 nan 8.250 nan 0.000 0.446 142 Y N -0.593 119.435 120.300 -0.454 0.000 2.720 142 Y HA 0.138 4.713 4.550 0.041 0.000 0.277 142 Y C 0.880 176.425 175.900 -0.592 0.000 1.144 142 Y CA -1.057 56.632 58.100 -0.686 0.000 1.221 142 Y CB -0.416 37.246 38.460 -1.329 0.000 1.163 142 Y HN 0.025 nan 8.280 nan 0.000 0.537 143 F N 1.116 120.899 119.950 -0.278 0.000 2.063 143 F HA -0.256 4.295 4.527 0.041 0.000 0.298 143 F C 2.256 178.038 175.800 -0.029 0.000 1.109 143 F CA 2.347 60.272 58.000 -0.125 0.000 1.212 143 F CB -0.514 38.435 39.000 -0.084 0.000 0.973 143 F HN 0.205 nan 8.300 nan 0.000 0.480 144 G N -0.663 108.211 108.800 0.124 0.000 2.404 144 G HA2 -0.254 3.729 3.960 0.039 0.000 0.215 144 G HA3 -0.254 3.729 3.960 0.039 0.000 0.215 144 G C 1.344 176.263 174.900 0.031 0.000 1.174 144 G CA 0.982 46.127 45.100 0.076 0.000 0.780 144 G HN 0.349 nan 8.290 nan 0.000 0.537 145 D N 0.586 121.017 120.400 0.052 0.000 2.123 145 D HA -0.095 4.569 4.640 0.039 0.000 0.196 145 D C 2.144 178.573 176.300 0.216 0.000 0.992 145 D CA 0.573 54.642 54.000 0.115 0.000 0.833 145 D CB -0.385 40.493 40.800 0.131 0.000 0.954 145 D HN 0.232 nan 8.370 nan 0.000 0.455 146 F N 1.358 121.291 119.950 -0.028 0.000 2.333 146 F HA -0.047 4.506 4.527 0.042 0.000 0.300 146 F C 2.104 177.832 175.800 -0.120 0.000 1.083 146 F CA 0.587 58.541 58.000 -0.077 0.000 1.395 146 F CB -0.613 38.339 39.000 -0.081 0.000 1.056 146 F HN 0.100 nan 8.300 nan 0.000 0.529 147 E N -0.217 119.997 120.200 0.022 0.000 2.478 147 E HA -0.021 4.352 4.350 0.039 0.000 0.194 147 E C 0.499 177.100 176.600 0.001 0.000 1.045 147 E CA 0.085 56.456 56.400 -0.048 0.000 0.868 147 E CB 0.194 29.806 29.700 -0.147 0.000 0.885 147 E HN 0.299 nan 8.360 nan 0.000 0.505 148 K N 1.421 121.843 120.400 0.036 0.000 2.185 148 K HA 0.267 4.611 4.320 0.039 0.000 0.271 148 K C 0.284 176.905 176.600 0.035 0.000 1.013 148 K CA -0.230 56.082 56.287 0.042 0.000 0.943 148 K CB 1.230 33.767 32.500 0.061 0.000 0.998 148 K HN -0.106 nan 8.250 nan 0.000 0.468 149 R N 1.324 121.842 120.500 0.031 0.000 2.546 149 R HA 0.395 4.758 4.340 0.039 0.000 0.266 149 R C 0.001 176.320 176.300 0.031 0.000 1.086 149 R CA -0.591 55.524 56.100 0.025 0.000 1.160 149 R CB 0.578 30.892 30.300 0.025 0.000 1.138 149 R HN 0.474 nan 8.270 nan 0.000 0.567 150 I N 3.490 124.074 120.570 0.023 0.000 2.354 150 I HA 0.251 4.444 4.170 0.039 0.000 0.286 150 I C -1.988 174.150 176.117 0.035 0.000 1.007 150 I CA -2.461 58.852 61.300 0.021 0.000 1.167 150 I CB 1.663 39.656 38.000 -0.012 0.000 1.320 150 I HN 0.263 nan 8.210 nan 0.000 0.458 151 P HA 0.019 nan 4.420 nan 0.000 0.269 151 P C 0.434 177.773 177.300 0.065 0.000 1.209 151 P CA -0.189 62.945 63.100 0.057 0.000 0.776 151 P CB 1.091 32.830 31.700 0.064 0.000 0.876 152 R N 1.662 122.218 120.500 0.093 0.000 2.105 152 R HA -0.233 4.130 4.340 0.039 0.000 0.239 152 R C 1.972 178.348 176.300 0.128 0.000 1.135 152 R CA 1.838 58.031 56.100 0.155 0.000 0.967 152 R CB -0.340 30.052 30.300 0.153 0.000 0.861 152 R HN 0.418 nan 8.270 nan 0.000 0.442 153 E N 0.837 121.086 120.200 0.082 0.000 2.110 153 E HA -0.194 4.180 4.350 0.039 0.000 0.193 153 E C 1.406 178.018 176.600 0.020 0.000 0.988 153 E CA 1.776 58.212 56.400 0.060 0.000 0.804 153 E CB 0.018 29.753 29.700 0.058 0.000 0.745 153 E HN 0.465 nan 8.360 nan 0.000 0.458 154 E N -0.914 119.286 120.200 0.001 0.000 2.112 154 E HA -0.093 4.281 4.350 0.039 0.000 0.190 154 E C 1.942 178.475 176.600 -0.113 0.000 0.979 154 E CA 0.808 57.162 56.400 -0.077 0.000 0.814 154 E CB -0.044 29.616 29.700 -0.067 0.000 0.762 154 E HN 0.297 nan 8.360 nan 0.000 0.460 155 M N 0.386 119.923 119.600 -0.105 0.000 2.159 155 M HA -0.137 4.367 4.480 0.039 0.000 0.263 155 M C 2.270 178.383 176.300 -0.312 0.000 1.063 155 M CA 1.302 56.436 55.300 -0.277 0.000 1.110 155 M CB -0.689 31.694 32.600 -0.363 0.000 1.374 155 M HN 0.179 nan 8.290 nan 0.000 0.411 156 L N -0.517 120.659 121.223 -0.077 0.000 2.046 156 L HA -0.244 4.120 4.340 0.039 0.000 0.208 156 L C 2.531 179.361 176.870 -0.066 0.000 1.077 156 L CA 1.245 56.092 54.840 0.011 0.000 0.747 156 L CB -0.639 41.481 42.059 0.102 0.000 0.896 156 L HN 0.372 nan 8.230 nan 0.000 0.432 157 Q N -0.612 119.135 119.800 -0.087 0.000 2.124 157 Q HA -0.203 4.161 4.340 0.039 0.000 0.202 157 Q C 2.292 178.192 176.000 -0.168 0.000 0.977 157 Q CA 1.502 57.235 55.803 -0.116 0.000 0.850 157 Q CB -0.136 28.520 28.738 -0.136 0.000 0.901 157 Q HN 0.524 nan 8.270 nan 0.000 0.429 158 M N 0.089 119.589 119.600 -0.167 0.000 2.132 158 M HA -0.221 4.282 4.480 0.039 0.000 0.263 158 M C 2.341 178.479 176.300 -0.271 0.000 1.065 158 M CA 1.492 56.694 55.300 -0.163 0.000 1.122 158 M CB -0.205 32.380 32.600 -0.025 0.000 1.365 158 M HN 0.200 nan 8.290 nan 0.000 0.411 159 Q N 0.747 120.408 119.800 -0.231 0.000 2.084 159 Q HA -0.229 4.134 4.340 0.039 0.000 0.202 159 Q C 1.342 177.244 176.000 -0.162 0.000 0.978 159 Q CA 1.864 57.557 55.803 -0.183 0.000 0.844 159 Q CB 0.010 28.680 28.738 -0.114 0.000 0.898 159 Q HN 0.398 nan 8.270 nan 0.000 0.426 160 D N 0.501 120.813 120.400 -0.146 0.000 2.116 160 D HA -0.201 4.463 4.640 0.039 0.000 0.193 160 D C 1.881 178.063 176.300 -0.196 0.000 0.998 160 D CA 1.492 55.413 54.000 -0.131 0.000 0.836 160 D CB -0.258 40.478 40.800 -0.107 0.000 0.951 160 D HN 0.387 nan 8.370 nan 0.000 0.449 161 I N 0.212 120.592 120.570 -0.317 0.000 2.202 161 I HA -0.218 3.976 4.170 0.039 0.000 0.242 161 I C 2.454 178.312 176.117 -0.431 0.000 1.091 161 I CA 0.540 61.579 61.300 -0.435 0.000 1.368 161 I CB -0.236 37.309 38.000 -0.758 0.000 1.058 161 I HN -0.097 nan 8.210 nan 0.000 0.410 162 V N 1.390 121.030 119.914 -0.457 0.000 2.255 162 V HA -0.289 3.855 4.120 0.039 0.000 0.247 162 V C 2.411 178.392 176.094 -0.189 0.000 1.051 162 V CA 1.858 63.976 62.300 -0.304 0.000 1.018 162 V CB -0.554 31.145 31.823 -0.206 0.000 0.641 162 V HN 0.369 nan 8.190 nan 0.000 0.445 163 L N 0.102 121.240 121.223 -0.141 0.000 2.093 163 L HA -0.170 4.193 4.340 0.039 0.000 0.208 163 L C 2.403 179.225 176.870 -0.080 0.000 1.085 163 L CA 1.994 56.785 54.840 -0.082 0.000 0.755 163 L CB -0.817 41.216 42.059 -0.043 0.000 0.904 163 L HN 0.441 nan 8.230 nan 0.000 0.435 164 N N 0.010 118.647 118.700 -0.105 0.000 2.106 164 N HA -0.193 4.571 4.740 0.039 0.000 0.188 164 N C 1.843 177.302 175.510 -0.085 0.000 1.029 164 N CA 1.252 54.251 53.050 -0.086 0.000 0.848 164 N CB 0.129 38.557 38.487 -0.098 0.000 1.007 164 N HN 0.154 nan 8.380 nan 0.000 0.423 165 E N 0.014 120.140 120.200 -0.124 0.000 2.072 165 E HA -0.066 4.308 4.350 0.039 0.000 0.190 165 E C 2.175 178.711 176.600 -0.106 0.000 0.982 165 E CA 0.518 56.849 56.400 -0.115 0.000 0.803 165 E CB -0.579 29.032 29.700 -0.149 0.000 0.755 165 E HN 0.221 nan 8.360 nan 0.000 0.453 166 V N 1.840 121.673 119.914 -0.135 0.000 2.287 166 V HA -0.277 3.867 4.120 0.039 0.000 0.248 166 V C 2.567 178.650 176.094 -0.017 0.000 1.053 166 V CA 2.134 64.334 62.300 -0.167 0.000 1.027 166 V CB -0.439 31.270 31.823 -0.190 0.000 0.646 166 V HN 0.235 nan 8.190 nan 0.000 0.447 167 K N 0.150 120.554 120.400 0.006 0.000 2.147 167 K HA -0.230 4.114 4.320 0.039 0.000 0.205 167 K C 2.264 178.896 176.600 0.055 0.000 1.049 167 K CA 1.661 57.980 56.287 0.054 0.000 0.936 167 K CB -0.165 32.348 32.500 0.020 0.000 0.722 167 K HN 0.377 nan 8.250 nan 0.000 0.446 168 K N 0.320 120.731 120.400 0.019 0.000 2.147 168 K HA -0.099 4.245 4.320 0.039 0.000 0.205 168 K C 1.733 178.360 176.600 0.044 0.000 1.049 168 K CA 1.232 57.528 56.287 0.016 0.000 0.936 168 K CB 0.153 32.645 32.500 -0.013 0.000 0.722 168 K HN 0.020 nan 8.250 nan 0.000 0.446 169 V N 0.524 120.481 119.914 0.072 0.000 2.379 169 V HA -0.102 4.042 4.120 0.039 0.000 0.245 169 V C 0.599 176.814 176.094 0.201 0.000 1.044 169 V CA 1.330 63.707 62.300 0.128 0.000 1.036 169 V CB -0.153 31.759 31.823 0.147 0.000 0.664 169 V HN 0.402 nan 8.190 nan 0.000 0.453 170 D N -1.520 119.047 120.400 0.278 0.000 2.484 170 D HA 0.078 4.742 4.640 0.039 0.000 0.206 170 D C 0.727 177.128 176.300 0.167 0.000 1.322 170 D CA 0.520 54.629 54.000 0.181 0.000 0.913 170 D CB 1.621 42.462 40.800 0.068 0.000 1.559 170 D HN 0.151 nan 8.370 nan 0.000 0.565 171 S N 2.155 117.896 115.700 0.067 0.000 2.584 171 S HA -0.079 4.415 4.470 0.039 0.000 0.240 171 S C 1.069 175.659 174.600 -0.017 0.000 0.975 171 S CA 0.665 58.886 58.200 0.036 0.000 0.949 171 S CB 0.047 63.254 63.200 0.012 0.000 0.761 171 S HN 0.539 nan 8.310 nan 0.000 0.536 172 E N -0.468 119.672 120.200 -0.101 0.000 2.447 172 E HA 0.147 4.521 4.350 0.039 0.000 0.195 172 E C -0.574 175.822 176.600 -0.340 0.000 1.028 172 E CA -0.258 55.978 56.400 -0.274 0.000 0.876 172 E CB 0.127 29.555 29.700 -0.455 0.000 0.885 172 E HN 0.593 nan 8.360 nan 0.000 0.500 173 Y N 0.609 120.815 120.300 -0.157 0.000 2.457 173 Y HA 0.085 4.657 4.550 0.037 0.000 0.341 173 Y C 0.566 176.401 175.900 -0.107 0.000 1.240 173 Y CA 0.446 58.502 58.100 -0.074 0.000 1.437 173 Y CB 0.480 38.962 38.460 0.036 0.000 1.328 173 Y HN -0.115 nan 8.280 nan 0.000 0.588 174 I N 2.430 123.036 120.570 0.060 0.000 2.447 174 I HA 0.560 4.754 4.170 0.039 0.000 0.287 174 I C -0.714 175.403 176.117 0.001 0.000 1.023 174 I CA -0.730 60.542 61.300 -0.047 0.000 1.083 174 I CB 1.405 39.256 38.000 -0.249 0.000 1.245 174 I HN 0.606 nan 8.210 nan 0.000 0.434 175 A N 4.156 127.026 122.820 0.084 0.000 2.365 175 A HA 0.921 5.265 4.320 0.039 0.000 0.318 175 A C -0.612 177.079 177.584 0.179 0.000 1.091 175 A CA -0.476 51.636 52.037 0.125 0.000 0.763 175 A CB 1.555 20.576 19.000 0.035 0.000 1.248 175 A HN 0.586 nan 8.150 nan 0.000 0.442 176 T N 1.502 116.184 114.554 0.214 0.000 3.011 176 T HA 0.419 4.793 4.350 0.039 0.000 0.303 176 T C -0.739 174.043 174.700 0.136 0.000 0.997 176 T CA -0.387 61.825 62.100 0.186 0.000 1.007 176 T CB 1.316 70.308 68.868 0.207 0.000 1.017 176 T HN 0.485 nan 8.240 nan 0.000 0.443 177 V N 3.351 123.356 119.914 0.151 0.000 2.427 177 V HA 0.215 4.359 4.120 0.039 0.000 0.268 177 V C 0.671 176.899 176.094 0.222 0.000 1.046 177 V CA -0.274 62.116 62.300 0.150 0.000 0.970 177 V CB -0.110 31.791 31.823 0.129 0.000 1.001 177 V HN 1.089 nan 8.190 nan 0.000 0.476 178 C N 3.402 122.799 119.300 0.161 0.000 2.050 178 C HA 0.941 5.425 4.460 0.039 0.000 0.222 178 C C 1.308 176.409 174.990 0.185 0.000 2.975 178 C CA 0.349 59.469 59.018 0.170 0.000 1.922 178 C CB 0.036 27.870 27.740 0.156 0.000 2.650 178 C HN 1.273 nan 8.230 nan 0.000 0.318 179 G N 0.568 109.456 108.800 0.147 0.000 2.750 179 G HA2 -0.201 3.782 3.960 0.039 0.000 0.228 179 G HA3 -0.201 3.782 3.960 0.039 0.000 0.228 179 G C 0.769 175.730 174.900 0.101 0.000 1.367 179 G CA 0.619 45.791 45.100 0.119 0.000 0.871 179 G HN 1.547 nan 8.290 nan 0.000 0.560 180 S N -1.018 114.730 115.700 0.081 0.000 2.419 180 S HA -0.125 4.369 4.470 0.039 0.000 0.235 180 S C 2.111 176.749 174.600 0.063 0.000 1.019 180 S CA 2.167 60.396 58.200 0.047 0.000 0.982 180 S CB -0.327 62.897 63.200 0.040 0.000 0.789 180 S HN 1.625 nan 8.310 nan 0.000 0.490 181 F N 3.089 123.036 119.950 -0.006 0.000 2.091 181 F HA -0.091 4.465 4.527 0.048 0.000 0.299 181 F C 2.576 178.372 175.800 -0.007 0.000 1.103 181 F CA 1.853 59.850 58.000 -0.005 0.000 1.228 181 F CB -0.508 38.492 39.000 0.001 0.000 0.984 181 F HN 0.149 nan 8.300 nan 0.000 0.477 182 R N 0.329 120.767 120.500 -0.104 0.000 2.148 182 R HA -0.057 4.307 4.340 0.039 0.000 0.227 182 R C 2.037 178.210 176.300 -0.213 0.000 1.103 182 R CA 1.088 57.065 56.100 -0.204 0.000 0.983 182 R CB -0.185 30.122 30.300 0.012 0.000 0.874 182 R HN 0.276 nan 8.270 nan 0.000 0.451 183 R N -0.929 119.479 120.500 -0.155 0.000 2.313 183 R HA 0.087 4.451 4.340 0.039 0.000 0.199 183 R C 0.716 176.914 176.300 -0.171 0.000 0.958 183 R CA 0.660 56.667 56.100 -0.154 0.000 1.047 183 R CB 0.596 30.825 30.300 -0.119 0.000 0.955 183 R HN 0.503 nan 8.270 nan 0.000 0.481 184 G N 0.429 109.091 108.800 -0.230 0.000 2.176 184 G HA2 -0.294 3.690 3.960 0.039 0.000 0.232 184 G HA3 -0.294 3.690 3.960 0.039 0.000 0.232 184 G C 0.312 175.138 174.900 -0.125 0.000 0.986 184 G CA -0.079 44.898 45.100 -0.206 0.000 0.643 184 G HN 0.509 nan 8.290 nan 0.000 0.522 185 A N 0.364 123.136 122.820 -0.080 0.000 2.561 185 A HA 0.455 4.798 4.320 0.039 0.000 0.234 185 A C 1.229 178.825 177.584 0.020 0.000 1.055 185 A CA 1.300 53.328 52.037 -0.014 0.000 0.756 185 A CB 0.138 19.151 19.000 0.022 0.000 0.986 185 A HN 0.615 nan 8.150 nan 0.000 0.505 186 E N 0.685 120.897 120.200 0.021 0.000 2.427 186 E HA 0.022 4.395 4.350 0.039 0.000 0.196 186 E C 0.379 177.015 176.600 0.061 0.000 1.028 186 E CA 0.906 57.328 56.400 0.036 0.000 0.864 186 E CB -0.133 29.579 29.700 0.020 0.000 0.813 186 E HN 0.739 nan 8.360 nan 0.000 0.514 187 S N -0.678 115.061 115.700 0.066 0.000 2.547 187 S HA 0.565 5.058 4.470 0.039 0.000 0.270 187 S C -0.718 173.925 174.600 0.072 0.000 1.150 187 S CA -0.985 57.255 58.200 0.067 0.000 0.850 187 S CB 2.260 65.487 63.200 0.045 0.000 1.118 187 S HN -0.064 nan 8.310 nan 0.000 0.461 188 S N -0.091 115.647 115.700 0.062 0.000 2.632 188 S HA 0.773 5.266 4.470 0.039 0.000 0.289 188 S C 0.878 175.487 174.600 0.015 0.000 1.115 188 S CA -0.445 57.785 58.200 0.050 0.000 0.889 188 S CB 1.618 64.853 63.200 0.059 0.000 1.116 188 S HN 1.160 nan 8.310 nan 0.000 0.486 189 G N 0.083 108.884 108.800 0.002 0.000 2.796 189 G HA2 0.376 4.359 3.960 0.039 0.000 0.210 189 G HA3 0.376 4.359 3.960 0.039 0.000 0.210 189 G C -0.258 174.609 174.900 -0.056 0.000 1.146 189 G CA 0.261 45.347 45.100 -0.022 0.000 0.779 189 G HN 0.767 nan 8.290 nan 0.000 0.535 190 D N -2.112 118.256 120.400 -0.054 0.000 2.792 190 D HA 0.327 4.991 4.640 0.039 0.000 0.335 190 D C -0.836 175.422 176.300 -0.070 0.000 1.353 190 D CA -0.756 53.191 54.000 -0.088 0.000 0.839 190 D CB 0.610 41.341 40.800 -0.116 0.000 1.396 190 D HN -0.020 nan 8.370 nan 0.000 0.479 191 M N 0.492 120.045 119.600 -0.079 0.000 2.243 191 M HA 0.464 4.968 4.480 0.039 0.000 0.324 191 M C -1.857 174.420 176.300 -0.038 0.000 1.031 191 M CA -0.514 54.743 55.300 -0.070 0.000 0.949 191 M CB 1.633 34.186 32.600 -0.077 0.000 1.615 191 M HN 0.401 nan 8.290 nan 0.000 0.430 192 D N 4.317 124.707 120.400 -0.018 0.000 2.440 192 D HA 0.436 5.100 4.640 0.039 0.000 0.239 192 D C -1.542 174.750 176.300 -0.014 0.000 1.084 192 D CA -0.172 53.816 54.000 -0.020 0.000 0.843 192 D CB 1.566 42.364 40.800 -0.003 0.000 1.097 192 D HN 0.380 nan 8.370 nan 0.000 0.531 193 V N 4.575 124.478 119.914 -0.018 0.000 2.370 193 V HA 0.381 4.525 4.120 0.039 0.000 0.283 193 V C -0.036 176.054 176.094 -0.006 0.000 1.023 193 V CA -0.789 61.513 62.300 0.003 0.000 0.857 193 V CB 1.172 33.001 31.823 0.010 0.000 0.985 193 V HN 0.425 nan 8.190 nan 0.000 0.443 194 L N 5.850 127.087 121.223 0.024 0.000 2.289 194 L HA 0.603 4.967 4.340 0.039 0.000 0.285 194 L C -0.409 176.624 176.870 0.271 0.000 1.049 194 L CA 0.107 54.984 54.840 0.062 0.000 0.804 194 L CB 1.421 43.443 42.059 -0.061 0.000 1.195 194 L HN 0.572 nan 8.230 nan 0.000 0.428 195 L N 2.698 124.095 121.223 0.290 0.000 2.370 195 L HA 0.868 5.232 4.340 0.039 0.000 0.266 195 L C -0.318 176.711 176.870 0.265 0.000 1.002 195 L CA 0.260 55.249 54.840 0.249 0.000 0.818 195 L CB 2.339 44.461 42.059 0.104 0.000 1.325 195 L HN 0.627 nan 8.230 nan 0.000 0.418 196 T N 1.819 116.415 114.554 0.070 0.000 2.762 196 T HA 0.518 4.891 4.350 0.039 0.000 0.301 196 T C -2.144 172.648 174.700 0.154 0.000 1.299 196 T CA -0.406 61.722 62.100 0.047 0.000 1.005 196 T CB 0.892 69.527 68.868 -0.388 0.000 1.377 196 T HN 0.788 nan 8.240 nan 0.000 0.504 197 H N 1.160 120.250 119.070 0.034 0.000 3.086 197 H HA 0.328 4.908 4.556 0.039 0.000 0.353 197 H C -2.335 172.980 175.328 -0.023 0.000 1.134 197 H CA -1.424 54.599 56.048 -0.041 0.000 1.248 197 H CB 2.655 32.345 29.762 -0.119 0.000 1.878 197 H HN 0.378 nan 8.280 nan 0.000 0.527 198 P HA -0.165 nan 4.420 nan 0.000 0.220 198 P C 0.974 178.363 177.300 0.149 0.000 1.144 198 P CA 1.466 64.575 63.100 0.015 0.000 0.800 198 P CB 0.164 31.813 31.700 -0.086 0.000 0.772 199 S N -2.293 113.616 115.700 0.348 0.000 2.603 199 S HA 0.037 4.530 4.470 0.039 0.000 0.220 199 S C 0.379 175.117 174.600 0.231 0.000 0.967 199 S CA -0.427 57.902 58.200 0.214 0.000 0.920 199 S CB -0.769 62.500 63.200 0.115 0.000 0.773 199 S HN 0.026 nan 8.310 nan 0.000 0.529 200 F N 3.512 123.501 119.950 0.065 0.000 2.434 200 F HA 0.609 5.160 4.527 0.040 0.000 0.355 200 F C -0.160 175.672 175.800 0.054 0.000 1.115 200 F CA -0.969 57.057 58.000 0.043 0.000 1.010 200 F CB 1.199 40.226 39.000 0.045 0.000 1.234 200 F HN 0.184 nan 8.300 nan 0.000 0.439 201 T N 0.587 115.056 114.554 -0.142 0.000 2.888 201 T HA 0.350 4.723 4.350 0.039 0.000 0.288 201 T C 0.865 175.397 174.700 -0.279 0.000 1.063 201 T CA -0.413 61.533 62.100 -0.258 0.000 1.010 201 T CB 1.407 70.232 68.868 -0.071 0.000 1.214 201 T HN 0.276 nan 8.240 nan 0.000 0.533 202 S N 0.079 115.659 115.700 -0.199 0.000 2.419 202 S HA -0.092 4.402 4.470 0.039 0.000 0.235 202 S C 1.602 176.183 174.600 -0.032 0.000 1.019 202 S CA 1.448 59.576 58.200 -0.119 0.000 0.982 202 S CB -0.395 62.758 63.200 -0.078 0.000 0.789 202 S HN 0.764 nan 8.310 nan 0.000 0.490 203 E N 0.873 121.065 120.200 -0.013 0.000 2.065 203 E HA 0.075 4.448 4.350 0.039 0.000 0.191 203 E C 0.787 177.415 176.600 0.048 0.000 0.960 203 E CA 0.547 56.957 56.400 0.017 0.000 0.824 203 E CB 0.109 29.816 29.700 0.012 0.000 0.793 203 E HN 0.442 nan 8.360 nan 0.000 0.459 204 S N 0.196 115.932 115.700 0.060 0.000 2.568 204 S HA 0.587 5.080 4.470 0.039 0.000 0.302 204 S C -0.224 174.469 174.600 0.155 0.000 1.082 204 S CA -0.823 57.428 58.200 0.085 0.000 1.009 204 S CB 2.349 65.584 63.200 0.058 0.000 1.069 204 S HN -0.055 nan 8.310 nan 0.000 0.500 210 L N 0.526 121.725 121.223 -0.040 0.000 2.012 210 L HA -0.215 4.149 4.340 0.039 0.000 0.210 210 L C 2.115 179.061 176.870 0.126 0.000 1.073 210 L CA 1.488 56.361 54.840 0.054 0.000 0.748 210 L CB -0.276 41.765 42.059 -0.029 0.000 0.891 210 L HN 0.305 nan 8.230 nan 0.000 0.431 211 L N -0.906 120.339 121.223 0.036 0.000 2.044 211 L HA -0.234 4.129 4.340 0.039 0.000 0.205 211 L C 2.680 179.536 176.870 -0.024 0.000 1.075 211 L CA 1.780 56.623 54.840 0.005 0.000 0.747 211 L CB -0.997 41.074 42.059 0.020 0.000 0.903 211 L HN 0.267 nan 8.230 nan 0.000 0.435 212 H N -0.309 118.724 119.070 -0.060 0.000 2.357 212 H HA -0.236 4.343 4.556 0.039 0.000 0.296 212 H C 2.037 177.315 175.328 -0.084 0.000 1.108 212 H CA 2.434 58.440 56.048 -0.070 0.000 1.273 212 H CB 0.111 29.846 29.762 -0.045 0.000 1.367 212 H HN 0.545 nan 8.280 nan 0.000 0.498 213 Q N -0.263 119.539 119.800 0.002 0.000 2.170 213 Q HA -0.091 4.273 4.340 0.039 0.000 0.203 213 Q C 2.660 178.572 176.000 -0.148 0.000 0.976 213 Q CA 1.423 57.204 55.803 -0.037 0.000 0.858 213 Q CB 0.258 29.056 28.738 0.099 0.000 0.907 213 Q HN 0.298 nan 8.270 nan 0.000 0.433 214 V N -0.397 119.395 119.914 -0.203 0.000 2.379 214 V HA -0.188 3.956 4.120 0.039 0.000 0.245 214 V C 2.142 178.045 176.094 -0.318 0.000 1.044 214 V CA 1.150 63.269 62.300 -0.302 0.000 1.036 214 V CB -0.237 31.330 31.823 -0.428 0.000 0.664 214 V HN 0.170 nan 8.190 nan 0.000 0.453 215 V N 0.026 119.707 119.914 -0.389 0.000 2.332 215 V HA -0.317 3.827 4.120 0.039 0.000 0.248 215 V C 2.423 178.261 176.094 -0.426 0.000 1.055 215 V CA 2.421 64.402 62.300 -0.532 0.000 1.038 215 V CB -0.568 30.855 31.823 -0.666 0.000 0.651 215 V HN 0.645 nan 8.190 nan 0.000 0.450 216 E N -0.322 119.618 120.200 -0.432 0.000 2.077 216 E HA -0.306 4.068 4.350 0.039 0.000 0.193 216 E C 2.262 178.726 176.600 -0.226 0.000 0.989 216 E CA 1.424 57.615 56.400 -0.350 0.000 0.800 216 E CB -0.047 29.412 29.700 -0.403 0.000 0.746 216 E HN 0.560 nan 8.360 nan 0.000 0.452 217 Q N 0.631 120.313 119.800 -0.198 0.000 2.084 217 Q HA -0.111 4.253 4.340 0.039 0.000 0.202 217 Q C 2.050 177.967 176.000 -0.138 0.000 0.978 217 Q CA 1.403 57.120 55.803 -0.143 0.000 0.844 217 Q CB -0.251 28.414 28.738 -0.122 0.000 0.898 217 Q HN 0.373 nan 8.270 nan 0.000 0.426 218 L N -0.103 121.030 121.223 -0.150 0.000 2.131 218 L HA -0.195 4.169 4.340 0.039 0.000 0.210 218 L C 2.445 179.278 176.870 -0.061 0.000 1.092 218 L CA 1.333 56.132 54.840 -0.068 0.000 0.759 218 L CB -0.317 41.719 42.059 -0.039 0.000 0.903 218 L HN 0.322 nan 8.230 nan 0.000 0.435 219 Q N -0.300 119.413 119.800 -0.144 0.000 2.137 219 Q HA -0.138 4.225 4.340 0.039 0.000 0.198 219 Q C 2.149 177.977 176.000 -0.286 0.000 0.960 219 Q CA 0.926 56.632 55.803 -0.160 0.000 0.847 219 Q CB 0.073 28.724 28.738 -0.145 0.000 0.915 219 Q HN 0.409 nan 8.270 nan 0.000 0.448 220 K N 0.435 120.686 120.400 -0.248 0.000 2.147 220 K HA -0.102 4.242 4.320 0.039 0.000 0.205 220 K C 1.792 178.176 176.600 -0.359 0.000 1.049 220 K CA 1.516 57.630 56.287 -0.288 0.000 0.936 220 K CB 0.011 32.422 32.500 -0.147 0.000 0.722 220 K HN 0.184 nan 8.250 nan 0.000 0.446 221 V N -2.000 117.797 119.914 -0.194 0.000 3.577 221 V HA 0.109 4.252 4.120 0.039 0.000 0.294 221 V C -0.655 175.498 176.094 0.098 0.000 1.317 221 V CA -0.162 62.129 62.300 -0.015 0.000 1.169 221 V CB -1.339 30.489 31.823 0.008 0.000 1.011 221 V HN 0.374 nan 8.190 nan 0.000 0.426 222 H N -2.226 116.875 119.070 0.053 0.000 2.770 222 H HA -0.234 4.346 4.556 0.039 0.000 0.309 222 H C 0.516 175.899 175.328 0.091 0.000 1.206 222 H CA 1.147 57.230 56.048 0.059 0.000 1.147 222 H CB -2.281 27.509 29.762 0.046 0.000 1.422 222 H HN 0.640 nan 8.280 nan 0.000 0.420 223 F N 0.275 120.216 119.950 -0.015 0.000 2.243 223 F HA 0.291 4.841 4.527 0.038 0.000 0.287 223 F C 1.077 176.854 175.800 -0.038 0.000 1.067 223 F CA 0.193 58.168 58.000 -0.042 0.000 1.304 223 F CB 0.419 39.373 39.000 -0.076 0.000 1.087 223 F HN 0.113 nan 8.300 nan 0.000 0.513 224 I N 1.662 122.187 120.570 -0.075 0.000 2.416 224 I HA 0.079 4.273 4.170 0.039 0.000 0.288 224 I C 1.190 177.292 176.117 -0.026 0.000 1.051 224 I CA 0.490 61.721 61.300 -0.116 0.000 1.375 224 I CB 1.341 39.319 38.000 -0.038 0.000 1.407 224 I HN 0.285 nan 8.210 nan 0.000 0.516 225 T N 0.397 114.955 114.554 0.007 0.000 2.969 225 T HA 0.237 4.610 4.350 0.039 0.000 0.250 225 T C 0.349 175.153 174.700 0.172 0.000 1.021 225 T CA -0.062 62.104 62.100 0.110 0.000 1.003 225 T CB 0.409 69.380 68.868 0.173 0.000 1.040 225 T HN 0.474 nan 8.240 nan 0.000 0.492 226 D N 0.631 121.139 120.400 0.180 0.000 2.661 226 D HA 0.395 5.059 4.640 0.039 0.000 0.228 226 D C -1.330 175.094 176.300 0.207 0.000 1.210 226 D CA -0.387 53.740 54.000 0.213 0.000 0.826 226 D CB 2.457 43.409 40.800 0.254 0.000 1.542 226 D HN 0.015 nan 8.370 nan 0.000 0.447 227 T N 1.266 115.949 114.554 0.214 0.000 2.786 227 T HA 0.313 4.686 4.350 0.039 0.000 0.283 227 T C 1.413 176.141 174.700 0.046 0.000 0.992 227 T CA -0.439 61.733 62.100 0.119 0.000 0.954 227 T CB 1.393 70.403 68.868 0.236 0.000 0.934 227 T HN 0.186 nan 8.240 nan 0.000 0.440 228 L N 1.903 122.998 121.223 -0.214 0.000 2.145 228 L HA 0.233 4.596 4.340 0.039 0.000 0.201 228 L C 1.098 177.887 176.870 -0.135 0.000 1.075 228 L CA 0.286 54.967 54.840 -0.265 0.000 0.773 228 L CB 0.094 41.822 42.059 -0.552 0.000 0.936 228 L HN 0.699 nan 8.230 nan 0.000 0.451 229 S N -0.890 114.682 115.700 -0.212 0.000 2.547 229 S HA 0.552 5.046 4.470 0.039 0.000 0.270 229 S C -0.915 173.622 174.600 -0.105 0.000 1.150 229 S CA -0.876 57.268 58.200 -0.093 0.000 0.850 229 S CB 2.779 65.948 63.200 -0.052 0.000 1.118 229 S HN 0.125 nan 8.310 nan 0.000 0.461 230 K N 0.764 121.183 120.400 0.032 0.000 2.589 230 K HA 0.581 4.925 4.320 0.039 0.000 0.253 230 K C -0.325 176.345 176.600 0.116 0.000 0.974 230 K CA -0.352 56.021 56.287 0.144 0.000 0.835 230 K CB 1.216 33.890 32.500 0.291 0.000 1.272 230 K HN 1.042 nan 8.250 nan 0.000 0.444 231 G N 1.790 110.657 108.800 0.112 0.000 3.251 231 G HA2 0.213 4.197 3.960 0.039 0.000 0.248 231 G HA3 0.213 4.197 3.960 0.039 0.000 0.248 231 G C -0.267 174.676 174.900 0.072 0.000 1.320 231 G CA -0.453 44.693 45.100 0.077 0.000 0.982 231 G HN 0.639 nan 8.290 nan 0.000 0.575 232 E N -1.042 119.181 120.200 0.038 0.000 2.358 232 E HA -0.002 4.372 4.350 0.039 0.000 0.195 232 E C 1.957 178.556 176.600 -0.001 0.000 1.010 232 E CA 1.460 57.861 56.400 0.001 0.000 0.856 232 E CB 0.248 29.927 29.700 -0.035 0.000 0.795 232 E HN 0.498 nan 8.360 nan 0.000 0.504 233 T N -2.858 111.727 114.554 0.052 0.000 3.016 233 T HA 0.209 4.583 4.350 0.039 0.000 0.271 233 T C 0.281 175.048 174.700 0.111 0.000 0.968 233 T CA -0.501 61.652 62.100 0.090 0.000 0.891 233 T CB 0.523 69.477 68.868 0.143 0.000 1.149 233 T HN -0.166 nan 8.240 nan 0.000 0.524 234 K N 0.358 120.823 120.400 0.108 0.000 2.535 234 K HA 0.583 4.926 4.320 0.039 0.000 0.250 234 K C -2.209 174.477 176.600 0.144 0.000 0.948 234 K CA -0.994 55.359 56.287 0.109 0.000 0.796 234 K CB 1.985 34.532 32.500 0.079 0.000 1.216 234 K HN 0.148 nan 8.250 nan 0.000 0.432 235 F N 4.944 124.892 119.950 -0.004 0.000 2.495 235 F HA 0.573 5.122 4.527 0.037 0.000 0.327 235 F C -1.250 174.535 175.800 -0.026 0.000 1.103 235 F CA -0.646 57.347 58.000 -0.011 0.000 0.949 235 F CB 1.450 40.437 39.000 -0.022 0.000 1.142 235 F HN 0.410 nan 8.300 nan 0.000 0.457 236 M N 5.876 124.903 119.600 -0.956 0.000 2.204 236 M HA 0.596 5.100 4.480 0.039 0.000 0.293 236 M C -0.300 175.333 176.300 -1.110 0.000 0.994 236 M CA -0.409 54.448 55.300 -0.738 0.000 0.925 236 M CB 1.855 34.234 32.600 -0.369 0.000 1.577 236 M HN 0.848 nan 8.290 nan 0.000 0.439 237 G N 1.787 110.102 108.800 -0.808 0.000 2.871 237 G HA2 0.795 4.778 3.960 0.039 0.000 0.282 237 G HA3 0.795 4.778 3.960 0.039 0.000 0.282 237 G C -1.780 173.031 174.900 -0.149 0.000 1.212 237 G CA -0.476 44.350 45.100 -0.457 0.000 0.812 237 G HN 0.472 nan 8.290 nan 0.000 0.547 238 V N -0.283 119.630 119.914 -0.003 0.000 2.876 238 V HA 0.679 4.822 4.120 0.039 0.000 0.312 238 V C 0.035 176.058 176.094 -0.118 0.000 1.085 238 V CA -0.566 61.712 62.300 -0.037 0.000 0.945 238 V CB 1.008 32.856 31.823 0.042 0.000 1.017 238 V HN 1.445 nan 8.190 nan 0.000 0.428 239 C N 2.283 121.409 119.300 -0.291 0.000 3.236 239 C HA 0.946 5.430 4.460 0.039 0.000 0.312 239 C C -0.984 173.630 174.990 -0.627 0.000 1.374 239 C CA -0.611 58.031 59.018 -0.626 0.000 1.455 239 C CB 1.609 28.654 27.740 -1.158 0.000 1.834 239 C HN 1.061 nan 8.230 nan 0.000 0.460 240 Q N 1.048 120.411 119.800 -0.727 0.000 2.281 240 Q HA 0.538 4.902 4.340 0.039 0.000 0.263 240 Q C -1.741 174.119 176.000 -0.233 0.000 0.989 240 Q CA -0.517 54.990 55.803 -0.492 0.000 0.852 240 Q CB 1.664 29.992 28.738 -0.684 0.000 1.337 240 Q HN 0.901 nan 8.270 nan 0.000 0.418 241 L N 5.178 126.318 121.223 -0.139 0.000 2.461 241 L HA 0.338 4.702 4.340 0.039 0.000 0.272 241 L C -1.813 175.075 176.870 0.029 0.000 1.197 241 L CA -1.397 53.396 54.840 -0.078 0.000 0.836 241 L CB 0.306 42.051 42.059 -0.523 0.000 1.105 241 L HN 0.539 nan 8.230 nan 0.000 0.477 242 P HA 0.109 nan 4.420 nan 0.000 0.279 242 P C -1.055 176.379 177.300 0.224 0.000 1.239 242 P CA -0.453 62.722 63.100 0.124 0.000 0.789 242 P CB 1.362 33.116 31.700 0.091 0.000 0.933 243 S N 0.367 116.188 115.700 0.202 0.000 2.593 243 S HA 0.723 5.217 4.470 0.039 0.000 0.297 243 S C 0.182 174.836 174.600 0.091 0.000 1.112 243 S CA -0.824 57.485 58.200 0.181 0.000 1.043 243 S CB 0.877 64.117 63.200 0.066 0.000 1.054 243 S HN 0.639 nan 8.310 nan 0.000 0.516 244 K N 1.663 122.103 120.400 0.067 0.000 2.154 244 K HA 0.363 4.707 4.320 0.039 0.000 0.264 244 K C 0.092 176.702 176.600 0.015 0.000 1.008 244 K CA -0.592 55.718 56.287 0.039 0.000 0.937 244 K CB -0.495 32.027 32.500 0.037 0.000 1.002 244 K HN 0.865 nan 8.250 nan 0.000 0.469 245 N N 1.098 119.805 118.700 0.012 0.000 2.294 245 N HA 0.054 4.818 4.740 0.039 0.000 0.248 245 N C 0.282 175.791 175.510 -0.003 0.000 1.242 245 N CA 1.385 54.438 53.050 0.004 0.000 0.848 245 N CB 0.301 38.791 38.487 0.004 0.000 1.084 245 N HN 1.008 nan 8.380 nan 0.000 0.457 246 D N -0.817 119.578 120.400 -0.007 0.000 3.927 246 D HA -0.290 4.374 4.640 0.039 0.000 0.204 246 D C 0.067 176.352 176.300 -0.026 0.000 1.093 246 D CA 1.987 55.980 54.000 -0.013 0.000 2.340 246 D CB -1.365 39.429 40.800 -0.011 0.000 1.185 246 D HN 0.672 nan 8.370 nan 0.000 0.443 247 E N 2.004 122.184 120.200 -0.034 0.000 2.641 247 E HA 0.158 4.531 4.350 0.039 0.000 0.272 247 E C 0.456 177.003 176.600 -0.088 0.000 0.990 247 E CA 1.130 57.491 56.400 -0.066 0.000 0.971 247 E CB -0.016 29.639 29.700 -0.076 0.000 0.967 247 E HN 0.726 nan 8.360 nan 0.000 0.464 248 K N 0.544 120.872 120.400 -0.120 0.000 2.286 248 K HA 0.078 4.422 4.320 0.039 0.000 0.256 248 K C 0.317 176.815 176.600 -0.170 0.000 0.999 248 K CA 0.273 56.489 56.287 -0.119 0.000 0.908 248 K CB 0.435 32.866 32.500 -0.115 0.000 0.981 248 K HN 0.745 nan 8.250 nan 0.000 0.500 249 E N 1.934 122.077 120.200 -0.094 0.000 2.289 249 E HA 0.037 4.411 4.350 0.039 0.000 0.278 249 E C -1.038 175.527 176.600 -0.059 0.000 1.032 249 E CA -0.455 55.916 56.400 -0.048 0.000 0.854 249 E CB 0.451 30.173 29.700 0.036 0.000 1.046 249 E HN 0.333 nan 8.360 nan 0.000 0.409 250 Y N 4.729 125.030 120.300 0.001 0.000 2.457 250 Y HA 0.106 4.681 4.550 0.041 0.000 0.341 250 Y C -1.577 174.320 175.900 -0.006 0.000 1.240 250 Y CA -1.497 56.597 58.100 -0.008 0.000 1.437 250 Y CB 0.187 38.628 38.460 -0.030 0.000 1.328 250 Y HN 0.498 nan 8.280 nan 0.000 0.588 251 P HA 0.104 nan 4.420 nan 0.000 0.276 251 P C -1.121 176.230 177.300 0.085 0.000 1.244 251 P CA -0.290 62.908 63.100 0.163 0.000 0.801 251 P CB 0.809 32.594 31.700 0.142 0.000 1.006 252 H N 0.927 119.960 119.070 -0.061 0.000 2.707 252 H HA 0.322 4.901 4.556 0.039 0.000 0.359 252 H C 0.818 176.107 175.328 -0.065 0.000 1.113 252 H CA 0.548 56.469 56.048 -0.210 0.000 1.422 252 H CB 0.417 29.762 29.762 -0.695 0.000 1.443 252 H HN 0.161 nan 8.280 nan 0.000 0.591 253 R N 1.907 122.388 120.500 -0.032 0.000 2.888 253 R HA 0.464 4.828 4.340 0.039 0.000 0.266 253 R C -0.229 175.974 176.300 -0.163 0.000 1.020 253 R CA -1.126 54.942 56.100 -0.053 0.000 0.963 253 R CB 1.520 31.755 30.300 -0.109 0.000 1.197 253 R HN 0.526 nan 8.270 nan 0.000 0.481 254 R N 1.265 121.584 120.500 -0.302 0.000 2.308 254 R HA 0.455 4.818 4.340 0.039 0.000 0.305 254 R C -0.115 176.056 176.300 -0.215 0.000 1.053 254 R CA -0.383 55.485 56.100 -0.386 0.000 0.957 254 R CB 0.686 30.661 30.300 -0.542 0.000 1.022 254 R HN 0.619 nan 8.270 nan 0.000 0.461 255 I N 2.157 122.630 120.570 -0.161 0.000 2.569 255 I HA 0.287 4.480 4.170 0.039 0.000 0.290 255 I C -1.378 174.727 176.117 -0.021 0.000 1.088 255 I CA -0.669 60.596 61.300 -0.058 0.000 1.047 255 I CB 2.326 40.332 38.000 0.010 0.000 1.237 255 I HN 0.406 nan 8.210 nan 0.000 0.421 256 D N 7.985 128.383 120.400 -0.003 0.000 2.350 256 D HA 0.612 5.276 4.640 0.039 0.000 0.245 256 D C -0.750 175.597 176.300 0.078 0.000 1.036 256 D CA 0.028 54.035 54.000 0.012 0.000 0.848 256 D CB 2.802 43.573 40.800 -0.049 0.000 1.307 256 D HN 0.366 nan 8.370 nan 0.000 0.469 257 I N 1.526 122.189 120.570 0.155 0.000 2.478 257 I HA 0.345 4.539 4.170 0.039 0.000 0.287 257 I C -0.339 175.826 176.117 0.080 0.000 1.042 257 I CA -0.711 60.654 61.300 0.107 0.000 1.067 257 I CB 1.793 39.861 38.000 0.113 0.000 1.233 257 I HN -0.034 nan 8.210 nan 0.000 0.431 258 R N 5.212 125.722 120.500 0.017 0.000 2.393 258 R HA 0.550 4.914 4.340 0.039 0.000 0.315 258 R C -1.092 175.271 176.300 0.106 0.000 0.952 258 R CA -0.873 55.243 56.100 0.027 0.000 0.842 258 R CB 2.299 32.534 30.300 -0.108 0.000 1.163 258 R HN 0.383 nan 8.270 nan 0.000 0.450 259 L N 5.029 126.348 121.223 0.159 0.000 2.265 259 L HA 0.472 4.836 4.340 0.039 0.000 0.288 259 L C -0.979 176.122 176.870 0.385 0.000 1.058 259 L CA 0.090 55.082 54.840 0.253 0.000 0.809 259 L CB 0.606 42.773 42.059 0.180 0.000 1.179 259 L HN 0.570 nan 8.230 nan 0.000 0.429 260 I N 6.607 127.430 120.570 0.423 0.000 2.545 260 I HA 0.417 4.610 4.170 0.039 0.000 0.292 260 I C -2.210 174.001 176.117 0.156 0.000 1.040 260 I CA -2.236 59.274 61.300 0.350 0.000 1.068 260 I CB 2.076 40.257 38.000 0.301 0.000 1.251 260 I HN 0.475 nan 8.210 nan 0.000 0.424 261 P HA -0.046 nan 4.420 nan 0.000 0.264 261 P C 0.323 177.488 177.300 -0.224 0.000 1.183 261 P CA -0.024 62.603 63.100 -0.789 0.000 0.763 261 P CB 0.647 31.920 31.700 -0.713 0.000 0.807 262 K N 4.555 124.844 120.400 -0.184 0.000 2.089 262 K HA -0.232 4.111 4.320 0.039 0.000 0.210 262 K C 1.161 177.780 176.600 0.032 0.000 1.048 262 K CA 2.264 58.519 56.287 -0.054 0.000 0.926 262 K CB -0.736 31.739 32.500 -0.042 0.000 0.714 262 K HN 0.506 nan 8.250 nan 0.000 0.448 263 D N -0.677 119.725 120.400 0.003 0.000 2.363 263 D HA -0.131 4.532 4.640 0.039 0.000 0.226 263 D C 0.779 177.139 176.300 0.099 0.000 1.020 263 D CA 0.709 54.747 54.000 0.064 0.000 0.892 263 D CB 0.069 40.887 40.800 0.029 0.000 0.900 263 D HN 0.487 nan 8.370 nan 0.000 0.531 264 Q N -1.376 118.478 119.800 0.090 0.000 2.164 264 Q HA 0.051 4.414 4.340 0.039 0.000 0.226 264 Q C 0.846 176.935 176.000 0.148 0.000 0.813 264 Q CA -0.442 55.439 55.803 0.130 0.000 0.978 264 Q CB 0.284 29.104 28.738 0.136 0.000 1.149 264 Q HN 0.148 nan 8.270 nan 0.000 0.489 265 Y N 0.325 120.604 120.300 -0.034 0.000 2.097 265 Y HA -0.323 4.259 4.550 0.053 0.000 0.282 265 Y C 1.380 177.173 175.900 -0.178 0.000 1.152 265 Y CA 1.901 59.910 58.100 -0.152 0.000 1.136 265 Y CB -0.072 38.177 38.460 -0.352 0.000 0.975 265 Y HN 0.106 nan 8.280 nan 0.000 0.498 266 Y N -2.012 118.383 120.300 0.158 0.000 2.373 266 Y HA -0.170 4.391 4.550 0.018 0.000 0.293 266 Y C 2.773 178.721 175.900 0.080 0.000 1.129 266 Y CA 1.124 59.277 58.100 0.088 0.000 1.226 266 Y CB -1.021 37.542 38.460 0.171 0.000 1.000 266 Y HN 0.188 nan 8.280 nan 0.000 0.549 267 C N -0.544 118.869 119.300 0.188 0.000 2.450 267 C HA -0.042 4.442 4.460 0.039 0.000 0.279 267 C C 2.967 178.015 174.990 0.095 0.000 1.335 267 C CA 1.229 60.321 59.018 0.124 0.000 1.749 267 C CB -1.423 26.365 27.740 0.080 0.000 1.963 267 C HN 0.746 nan 8.230 nan 0.000 0.501 268 G N 0.158 109.006 108.800 0.080 0.000 2.404 268 G HA2 -0.129 3.854 3.960 0.039 0.000 0.215 268 G HA3 -0.129 3.854 3.960 0.039 0.000 0.215 268 G C 1.695 176.750 174.900 0.259 0.000 1.174 268 G CA 1.193 46.406 45.100 0.188 0.000 0.780 268 G HN 0.365 nan 8.290 nan 0.000 0.537 269 V N 0.808 120.721 119.914 -0.001 0.000 2.343 269 V HA -0.151 3.993 4.120 0.039 0.000 0.247 269 V C 2.699 178.900 176.094 0.178 0.000 1.051 269 V CA 1.686 64.005 62.300 0.032 0.000 1.036 269 V CB -0.485 31.276 31.823 -0.103 0.000 0.654 269 V HN 0.354 nan 8.190 nan 0.000 0.451 270 L N -0.406 120.941 121.223 0.208 0.000 1.989 270 L HA -0.238 4.126 4.340 0.039 0.000 0.211 270 L C 2.342 179.335 176.870 0.204 0.000 1.071 270 L CA 2.406 57.393 54.840 0.246 0.000 0.749 270 L CB -0.941 41.265 42.059 0.245 0.000 0.890 270 L HN 0.455 nan 8.230 nan 0.000 0.431 271 Y N -0.495 119.805 120.300 -0.000 0.000 2.128 271 Y HA -0.285 4.285 4.550 0.034 0.000 0.284 271 Y C 2.014 177.776 175.900 -0.229 0.000 1.154 271 Y CA 1.944 59.938 58.100 -0.175 0.000 1.149 271 Y CB -0.594 37.630 38.460 -0.392 0.000 0.976 271 Y HN 0.223 nan 8.280 nan 0.000 0.505 272 F N -0.566 119.388 119.950 0.006 0.000 2.802 272 F HA -0.026 4.518 4.527 0.029 0.000 0.300 272 F C 2.021 177.785 175.800 -0.059 0.000 1.168 272 F CA 1.225 59.175 58.000 -0.083 0.000 1.433 272 F CB -0.337 38.681 39.000 0.030 0.000 1.115 272 F HN -0.005 nan 8.300 nan 0.000 0.582 273 T N -1.517 113.087 114.554 0.084 0.000 3.023 273 T HA 0.315 4.688 4.350 0.039 0.000 0.249 273 T C 1.573 176.276 174.700 0.005 0.000 1.050 273 T CA 0.626 62.764 62.100 0.063 0.000 1.088 273 T CB -0.321 68.593 68.868 0.076 0.000 0.946 273 T HN 0.407 nan 8.240 nan 0.000 0.480 274 G N 2.161 110.959 108.800 -0.002 0.000 2.581 274 G HA2 -0.310 3.673 3.960 0.039 0.000 0.291 274 G HA3 -0.310 3.673 3.960 0.039 0.000 0.291 274 G C 0.511 175.452 174.900 0.068 0.000 1.277 274 G CA 0.234 45.355 45.100 0.035 0.000 0.959 274 G HN 0.996 nan 8.290 nan 0.000 0.554 275 S N -0.145 115.590 115.700 0.059 0.000 2.612 275 S HA 0.283 4.776 4.470 0.039 0.000 0.253 275 S C 1.163 175.807 174.600 0.073 0.000 1.346 275 S CA 0.927 59.157 58.200 0.050 0.000 0.976 275 S CB 0.637 63.863 63.200 0.043 0.000 0.949 275 S HN 0.613 nan 8.310 nan 0.000 0.584 276 D N 0.462 120.868 120.400 0.010 0.000 2.117 276 D HA -0.040 4.624 4.640 0.039 0.000 0.198 276 D C 1.917 178.239 176.300 0.036 0.000 0.982 276 D CA 1.188 55.181 54.000 -0.012 0.000 0.828 276 D CB -0.357 40.428 40.800 -0.025 0.000 0.967 276 D HN 0.532 nan 8.370 nan 0.000 0.464 277 I N 0.410 121.018 120.570 0.064 0.000 2.226 277 I HA -0.262 3.932 4.170 0.039 0.000 0.245 277 I C 2.326 178.516 176.117 0.120 0.000 1.100 277 I CA 0.740 62.087 61.300 0.077 0.000 1.374 277 I CB -0.244 37.804 38.000 0.079 0.000 1.057 277 I HN -0.102 nan 8.210 nan 0.000 0.413 278 F N 2.422 122.389 119.950 0.028 0.000 2.134 278 F HA -0.238 4.345 4.527 0.093 0.000 0.299 278 F C 2.298 178.147 175.800 0.081 0.000 1.097 278 F CA 1.685 59.727 58.000 0.070 0.000 1.264 278 F CB -0.439 38.594 39.000 0.054 0.000 1.001 278 F HN 0.082 nan 8.300 nan 0.000 0.479 279 N N 0.971 119.681 118.700 0.016 0.000 2.084 279 N HA -0.177 4.586 4.740 0.039 0.000 0.190 279 N C 1.734 177.172 175.510 -0.120 0.000 1.030 279 N CA 1.775 54.776 53.050 -0.083 0.000 0.849 279 N CB -0.494 37.995 38.487 0.004 0.000 1.012 279 N HN 0.364 nan 8.380 nan 0.000 0.423 280 K N 0.732 121.098 120.400 -0.057 0.000 2.032 280 K HA -0.061 4.282 4.320 0.039 0.000 0.209 280 K C 1.635 178.186 176.600 -0.083 0.000 1.048 280 K CA 1.177 57.434 56.287 -0.049 0.000 0.927 280 K CB -0.123 32.369 32.500 -0.014 0.000 0.712 280 K HN 0.175 nan 8.250 nan 0.000 0.441 281 N N 0.909 119.559 118.700 -0.082 0.000 2.120 281 N HA -0.164 4.599 4.740 0.039 0.000 0.188 281 N C 1.765 177.157 175.510 -0.195 0.000 1.024 281 N CA 1.268 54.277 53.050 -0.068 0.000 0.852 281 N CB -0.175 38.338 38.487 0.042 0.000 1.003 281 N HN 0.204 nan 8.380 nan 0.000 0.424 282 M N 0.847 120.229 119.600 -0.364 0.000 2.159 282 M HA -0.086 4.418 4.480 0.039 0.000 0.263 282 M C 1.931 177.999 176.300 -0.386 0.000 1.063 282 M CA 1.342 56.315 55.300 -0.545 0.000 1.110 282 M CB 0.153 32.371 32.600 -0.636 0.000 1.374 282 M HN 0.027 nan 8.290 nan 0.000 0.411 283 R N -0.061 120.289 120.500 -0.250 0.000 2.066 283 R HA -0.056 4.308 4.340 0.039 0.000 0.232 283 R C 2.338 178.545 176.300 -0.155 0.000 1.131 283 R CA 1.387 57.383 56.100 -0.173 0.000 0.955 283 R CB -0.692 29.541 30.300 -0.112 0.000 0.851 283 R HN 0.464 nan 8.270 nan 0.000 0.432 284 A N 0.944 123.684 122.820 -0.132 0.000 1.873 284 A HA -0.285 4.058 4.320 0.039 0.000 0.218 284 A C 1.986 179.494 177.584 -0.127 0.000 1.193 284 A CA 2.050 54.028 52.037 -0.100 0.000 0.629 284 A CB -0.934 18.029 19.000 -0.061 0.000 0.826 284 A HN 0.431 nan 8.150 nan 0.000 0.447 285 H N 0.080 118.968 119.070 -0.303 0.000 2.265 285 H HA -0.097 4.483 4.556 0.040 0.000 0.295 285 H C 2.245 177.382 175.328 -0.318 0.000 1.084 285 H CA 2.489 58.298 56.048 -0.398 0.000 1.261 285 H CB -0.562 28.695 29.762 -0.842 0.000 1.360 285 H HN 0.402 nan 8.280 nan 0.000 0.487 286 A N 0.772 123.368 122.820 -0.374 0.000 1.927 286 A HA -0.221 4.122 4.320 0.039 0.000 0.220 286 A C 2.704 180.206 177.584 -0.138 0.000 1.185 286 A CA 2.005 53.893 52.037 -0.248 0.000 0.639 286 A CB -1.196 17.709 19.000 -0.159 0.000 0.820 286 A HN 0.521 nan 8.150 nan 0.000 0.451 287 L N -0.937 120.200 121.223 -0.143 0.000 2.079 287 L HA -0.257 4.107 4.340 0.039 0.000 0.210 287 L C 2.654 179.441 176.870 -0.138 0.000 1.081 287 L CA 1.852 56.625 54.840 -0.112 0.000 0.752 287 L CB -0.678 41.322 42.059 -0.097 0.000 0.896 287 L HN 0.523 nan 8.230 nan 0.000 0.433 288 E N -0.038 120.049 120.200 -0.188 0.000 2.058 288 E HA -0.214 4.159 4.350 0.039 0.000 0.194 288 E C 1.845 178.339 176.600 -0.175 0.000 0.997 288 E CA 0.995 57.286 56.400 -0.182 0.000 0.801 288 E CB 0.015 29.579 29.700 -0.226 0.000 0.746 288 E HN 0.272 nan 8.360 nan 0.000 0.450 289 K N -0.466 119.809 120.400 -0.207 0.000 2.555 289 K HA 0.007 4.351 4.320 0.039 0.000 0.193 289 K C 0.940 177.461 176.600 -0.131 0.000 1.032 289 K CA 0.776 57.017 56.287 -0.078 0.000 1.004 289 K CB 0.495 33.027 32.500 0.052 0.000 0.804 289 K HN 0.331 nan 8.250 nan 0.000 0.496 290 G N 1.099 109.779 108.800 -0.199 0.000 2.142 290 G HA2 -0.232 3.752 3.960 0.039 0.000 0.225 290 G HA3 -0.232 3.752 3.960 0.039 0.000 0.225 290 G C -0.340 174.217 174.900 -0.573 0.000 1.015 290 G CA -0.402 44.480 45.100 -0.363 0.000 0.716 290 G HN 0.180 nan 8.290 nan 0.000 0.508 291 F N -0.579 119.288 119.950 -0.138 0.000 2.577 291 F HA 0.760 5.318 4.527 0.052 0.000 0.318 291 F C 0.387 176.104 175.800 -0.139 0.000 1.065 291 F CA -0.625 57.291 58.000 -0.141 0.000 0.929 291 F CB 2.557 41.465 39.000 -0.154 0.000 1.237 291 F HN 0.009 nan 8.300 nan 0.000 0.468 292 T N 4.022 118.624 114.554 0.080 0.000 2.815 292 T HA 0.666 5.040 4.350 0.039 0.000 0.289 292 T C -0.831 173.864 174.700 -0.009 0.000 1.000 292 T CA -0.319 61.783 62.100 0.003 0.000 0.958 292 T CB 0.024 68.880 68.868 -0.020 0.000 0.944 292 T HN 0.424 nan 8.240 nan 0.000 0.442 293 I N 5.885 126.428 120.570 -0.045 0.000 2.377 293 I HA 0.462 4.656 4.170 0.039 0.000 0.293 293 I C 0.042 176.109 176.117 -0.083 0.000 0.987 293 I CA -0.874 60.384 61.300 -0.070 0.000 1.185 293 I CB 1.643 39.580 38.000 -0.105 0.000 1.341 293 I HN 0.720 nan 8.210 nan 0.000 0.455 294 N N 3.362 122.004 118.700 -0.096 0.000 3.167 294 N HA 0.193 4.957 4.740 0.039 0.000 0.323 294 N C 0.386 175.705 175.510 -0.318 0.000 1.478 294 N CA -0.863 52.080 53.050 -0.178 0.000 0.753 294 N CB 0.405 38.829 38.487 -0.106 0.000 1.721 294 N HN 0.517 nan 8.380 nan 0.000 0.618 295 E N -1.355 118.441 120.200 -0.672 0.000 2.160 295 E HA -0.204 4.170 4.350 0.039 0.000 0.195 295 E C 0.352 176.557 176.600 -0.660 0.000 0.991 295 E CA 1.459 57.273 56.400 -0.977 0.000 0.810 295 E CB -0.099 28.654 29.700 -1.578 0.000 0.742 295 E HN 0.639 nan 8.360 nan 0.000 0.466 296 Y N -0.279 119.960 120.300 -0.103 0.000 2.441 296 Y HA 0.162 4.739 4.550 0.046 0.000 0.288 296 Y C 1.311 177.204 175.900 -0.012 0.000 1.118 296 Y CA 0.679 58.760 58.100 -0.032 0.000 1.215 296 Y CB 0.269 38.711 38.460 -0.030 0.000 1.118 296 Y HN 0.014 nan 8.280 nan 0.000 0.547 297 T N -2.250 112.370 114.554 0.109 0.000 2.681 297 T HA 0.561 4.935 4.350 0.039 0.000 0.296 297 T C -1.368 173.332 174.700 -0.000 0.000 1.157 297 T CA -0.811 61.325 62.100 0.060 0.000 1.025 297 T CB 1.715 70.619 68.868 0.061 0.000 1.441 297 T HN 0.041 nan 8.240 nan 0.000 0.504 298 I N 0.451 121.000 120.570 -0.035 0.000 2.500 298 I HA 0.610 4.804 4.170 0.039 0.000 0.286 298 I C -1.205 174.867 176.117 -0.076 0.000 1.063 298 I CA -0.859 60.389 61.300 -0.087 0.000 1.062 298 I CB 1.289 39.167 38.000 -0.202 0.000 1.223 298 I HN 0.665 nan 8.210 nan 0.000 0.435 299 R N 7.908 128.410 120.500 0.003 0.000 2.740 299 R HA 0.603 4.966 4.340 0.039 0.000 0.282 299 R C -2.705 173.635 176.300 0.067 0.000 0.969 299 R CA -1.757 54.353 56.100 0.016 0.000 0.918 299 R CB 1.967 32.262 30.300 -0.007 0.000 1.175 299 R HN 0.371 nan 8.270 nan 0.000 0.464 300 P HA 0.168 nan 4.420 nan 0.000 0.276 300 P C -0.870 176.316 177.300 -0.191 0.000 1.244 300 P CA -0.234 62.738 63.100 -0.213 0.000 0.801 300 P CB 1.001 32.579 31.700 -0.203 0.000 1.006 301 L N 1.444 122.504 121.223 -0.271 0.000 2.333 301 L HA 0.496 4.860 4.340 0.039 0.000 0.280 301 L C 1.259 178.028 176.870 -0.169 0.000 1.004 301 L CA -0.743 53.990 54.840 -0.178 0.000 0.820 301 L CB 1.646 43.606 42.059 -0.165 0.000 1.247 301 L HN 0.451 nan 8.230 nan 0.000 0.416 302 G N 0.975 109.705 108.800 -0.116 0.000 2.634 302 G HA2 0.286 4.270 3.960 0.039 0.000 0.255 302 G HA3 0.286 4.270 3.960 0.039 0.000 0.255 302 G C 1.173 176.019 174.900 -0.091 0.000 1.205 302 G CA -0.139 44.902 45.100 -0.097 0.000 0.884 302 G HN 0.588 nan 8.290 nan 0.000 0.549 303 V N -1.865 118.003 119.914 -0.076 0.000 2.867 303 V HA -0.080 4.064 4.120 0.039 0.000 0.260 303 V C 2.176 178.236 176.094 -0.056 0.000 1.099 303 V CA 2.167 64.427 62.300 -0.067 0.000 1.122 303 V CB -1.233 30.557 31.823 -0.055 0.000 0.708 303 V HN 0.828 nan 8.190 nan 0.000 0.490 304 T N -3.431 111.092 114.554 -0.052 0.000 3.105 304 T HA 0.510 4.883 4.350 0.039 0.000 0.253 304 T C 1.516 176.188 174.700 -0.046 0.000 1.047 304 T CA 0.685 62.759 62.100 -0.044 0.000 0.944 304 T CB 0.266 69.112 68.868 -0.036 0.000 1.016 304 T HN 1.540 nan 8.240 nan 0.000 0.544 305 G N 0.726 109.491 108.800 -0.057 0.000 2.157 305 G HA2 -0.217 3.766 3.960 0.039 0.000 0.248 305 G HA3 -0.217 3.766 3.960 0.039 0.000 0.248 305 G C -0.018 174.849 174.900 -0.054 0.000 0.979 305 G CA -0.123 44.942 45.100 -0.058 0.000 0.650 305 G HN 0.686 nan 8.290 nan 0.000 0.529 306 V N 1.377 121.259 119.914 -0.053 0.000 2.530 306 V HA 0.640 4.784 4.120 0.039 0.000 0.282 306 V C 1.047 177.108 176.094 -0.054 0.000 1.048 306 V CA -0.065 62.207 62.300 -0.046 0.000 0.997 306 V CB 1.304 33.103 31.823 -0.040 0.000 0.987 306 V HN 1.080 nan 8.190 nan 0.000 0.477 307 A N 4.443 127.236 122.820 -0.046 0.000 2.409 307 A HA 0.674 5.018 4.320 0.039 0.000 0.262 307 A C 0.762 178.322 177.584 -0.040 0.000 1.113 307 A CA 0.329 52.338 52.037 -0.046 0.000 0.790 307 A CB 0.331 19.311 19.000 -0.033 0.000 1.046 307 A HN 1.025 nan 8.150 nan 0.000 0.496 308 G N 0.733 109.506 108.800 -0.045 0.000 2.532 308 G HA2 0.487 4.471 3.960 0.039 0.000 0.291 308 G HA3 0.487 4.471 3.960 0.039 0.000 0.291 308 G C -0.245 174.641 174.900 -0.023 0.000 1.349 308 G CA -0.566 44.514 45.100 -0.035 0.000 1.038 308 G HN 0.704 nan 8.290 nan 0.000 0.518 309 E N 0.458 120.649 120.200 -0.015 0.000 2.398 309 E HA 0.157 4.531 4.350 0.039 0.000 0.263 309 E C -2.071 174.524 176.600 -0.008 0.000 1.046 309 E CA -1.263 55.132 56.400 -0.008 0.000 0.908 309 E CB 0.574 30.273 29.700 -0.001 0.000 0.963 309 E HN 0.072 nan 8.360 nan 0.000 0.431 310 P HA -0.027 nan 4.420 nan 0.000 0.262 310 P C -0.379 176.915 177.300 -0.011 0.000 1.182 310 P CA 0.435 63.531 63.100 -0.008 0.000 0.761 310 P CB 0.343 32.048 31.700 0.009 0.000 0.795 311 L N 5.834 127.021 121.223 -0.061 0.000 2.395 311 L HA 0.352 4.716 4.340 0.039 0.000 0.269 311 L C -1.587 175.311 176.870 0.046 0.000 1.133 311 L CA -2.096 52.705 54.840 -0.065 0.000 0.812 311 L CB 0.165 41.990 42.059 -0.391 0.000 1.125 311 L HN 0.279 nan 8.230 nan 0.000 0.452 312 P HA 0.073 nan 4.420 nan 0.000 0.267 312 P C -1.019 176.431 177.300 0.249 0.000 1.205 312 P CA -0.019 63.182 63.100 0.168 0.000 0.765 312 P CB 1.108 32.897 31.700 0.148 0.000 0.828 313 V N 3.659 123.701 119.914 0.213 0.000 2.525 313 V HA 0.222 4.365 4.120 0.039 0.000 0.299 313 V C 0.225 176.458 176.094 0.231 0.000 1.034 313 V CA -0.195 62.250 62.300 0.242 0.000 0.863 313 V CB 1.936 33.916 31.823 0.261 0.000 0.999 313 V HN 0.507 nan 8.190 nan 0.000 0.423 314 D N 2.481 122.950 120.400 0.115 0.000 2.513 314 D HA 0.251 4.914 4.640 0.039 0.000 0.222 314 D C 0.319 176.370 176.300 -0.415 0.000 1.210 314 D CA 0.468 54.501 54.000 0.054 0.000 0.825 314 D CB 1.370 42.191 40.800 0.035 0.000 1.037 314 D HN 0.702 nan 8.370 nan 0.000 0.506 315 S N -1.453 113.903 115.700 -0.573 0.000 2.633 315 S HA 0.188 4.681 4.470 0.039 0.000 0.271 315 S C 0.534 174.960 174.600 -0.289 0.000 1.112 315 S CA -0.754 56.898 58.200 -0.914 0.000 0.828 315 S CB 1.802 64.707 63.200 -0.492 0.000 1.086 315 S HN -0.160 nan 8.310 nan 0.000 0.461 316 E N 0.835 120.989 120.200 -0.077 0.000 2.110 316 E HA -0.156 4.217 4.350 0.039 0.000 0.193 316 E C 1.705 178.566 176.600 0.435 0.000 0.988 316 E CA 1.167 57.760 56.400 0.322 0.000 0.804 316 E CB -0.165 29.849 29.700 0.522 0.000 0.745 316 E HN 0.639 nan 8.360 nan 0.000 0.458 317 K N 0.954 121.436 120.400 0.135 0.000 2.074 317 K HA -0.224 4.120 4.320 0.039 0.000 0.209 317 K C 1.556 178.261 176.600 0.174 0.000 1.048 317 K CA 1.796 58.155 56.287 0.121 0.000 0.926 317 K CB 0.055 32.383 32.500 -0.286 0.000 0.713 317 K HN -0.007 nan 8.250 nan 0.000 0.444 318 D N 0.820 121.242 120.400 0.037 0.000 2.116 318 D HA -0.201 4.463 4.640 0.039 0.000 0.193 318 D C 1.876 178.207 176.300 0.051 0.000 0.998 318 D CA 1.375 55.341 54.000 -0.056 0.000 0.836 318 D CB -0.232 40.549 40.800 -0.031 0.000 0.951 318 D HN 0.314 nan 8.370 nan 0.000 0.449 319 I N 0.024 120.729 120.570 0.224 0.000 2.091 319 I HA -0.306 3.888 4.170 0.039 0.000 0.239 319 I C 2.248 178.444 176.117 0.132 0.000 1.061 319 I CA 1.063 62.485 61.300 0.203 0.000 1.317 319 I CB -0.433 37.619 38.000 0.087 0.000 1.031 319 I HN -0.082 nan 8.210 nan 0.000 0.401 320 F N 1.193 121.273 119.950 0.216 0.000 2.120 320 F HA -0.275 4.191 4.527 -0.101 0.000 0.300 320 F C 2.352 178.260 175.800 0.179 0.000 1.095 320 F CA 1.608 59.776 58.000 0.280 0.000 1.249 320 F CB -0.612 38.601 39.000 0.355 0.000 0.995 320 F HN 0.148 nan 8.300 nan 0.000 0.480 321 D N -0.790 119.748 120.400 0.230 0.000 2.097 321 D HA -0.210 4.453 4.640 0.039 0.000 0.195 321 D C 2.155 178.448 176.300 -0.012 0.000 0.989 321 D CA 1.461 55.494 54.000 0.055 0.000 0.827 321 D CB -0.778 39.953 40.800 -0.116 0.000 0.966 321 D HN 0.239 nan 8.370 nan 0.000 0.456 322 Y N 1.237 121.476 120.300 -0.100 0.000 2.139 322 Y HA -0.157 4.412 4.550 0.032 0.000 0.282 322 Y C 2.265 177.901 175.900 -0.441 0.000 1.179 322 Y CA 0.889 58.765 58.100 -0.374 0.000 1.161 322 Y CB -0.640 37.406 38.460 -0.690 0.000 0.970 322 Y HN 0.117 nan 8.280 nan 0.000 0.511 323 I N -2.268 118.230 120.570 -0.121 0.000 3.806 323 I HA 0.314 4.508 4.170 0.039 0.000 0.321 323 I C 1.037 177.257 176.117 0.171 0.000 1.315 323 I CA 0.575 61.848 61.300 -0.046 0.000 1.148 323 I CB -1.322 36.597 38.000 -0.135 0.000 1.028 323 I HN 0.192 nan 8.210 nan 0.000 0.415 324 Q N -0.203 119.722 119.800 0.208 0.000 2.439 324 Q HA -0.215 4.148 4.340 0.039 0.000 0.325 324 Q C -0.880 175.383 176.000 0.438 0.000 1.372 324 Q CA 1.762 57.725 55.803 0.266 0.000 0.909 324 Q CB -3.049 25.819 28.738 0.217 0.000 1.167 324 Q HN 0.790 nan 8.270 nan 0.000 0.418 325 W N 0.529 121.970 121.300 0.235 0.000 2.666 325 W HA 0.606 5.280 4.660 0.024 0.000 0.334 325 W C 0.473 177.146 176.519 0.256 0.000 1.051 325 W CA -1.857 55.630 57.345 0.237 0.000 1.224 325 W CB 1.761 31.386 29.460 0.274 0.000 1.405 325 W HN 0.471 nan 8.180 nan 0.000 0.513 326 K N 3.369 123.873 120.400 0.174 0.000 2.326 326 K HA -0.019 4.325 4.320 0.039 0.000 0.275 326 K C -0.555 175.978 176.600 -0.112 0.000 1.018 326 K CA -0.389 55.914 56.287 0.027 0.000 0.962 326 K CB 0.407 32.855 32.500 -0.086 0.000 0.953 326 K HN 0.479 nan 8.250 nan 0.000 0.475 327 Y N 4.379 124.496 120.300 -0.306 0.000 2.677 327 Y HA -0.018 4.594 4.550 0.103 0.000 0.335 327 Y C -0.196 175.306 175.900 -0.664 0.000 1.162 327 Y CA 0.461 58.115 58.100 -0.744 0.000 1.483 327 Y CB 0.286 38.463 38.460 -0.472 0.000 1.209 327 Y HN 0.469 nan 8.280 nan 0.000 0.528 328 R N 5.423 125.004 120.500 -1.532 0.000 2.338 328 R HA 0.183 4.547 4.340 0.039 0.000 0.317 328 R C -0.332 175.287 176.300 -1.134 0.000 0.968 328 R CA -0.884 54.621 56.100 -0.991 0.000 0.849 328 R CB 0.814 30.757 30.300 -0.595 0.000 1.128 328 R HN 0.698 nan 8.270 nan 0.000 0.448 329 E N 3.875 123.638 120.200 -0.729 0.000 2.437 329 E HA -0.046 4.328 4.350 0.039 0.000 0.263 329 E C -1.758 174.595 176.600 -0.412 0.000 1.030 329 E CA -1.495 54.617 56.400 -0.480 0.000 0.934 329 E CB 0.423 29.966 29.700 -0.262 0.000 0.943 329 E HN 0.392 nan 8.360 nan 0.000 0.444 330 P HA -0.183 nan 4.420 nan 0.000 0.216 330 P C 0.980 178.127 177.300 -0.256 0.000 1.153 330 P CA 1.489 64.442 63.100 -0.245 0.000 0.858 330 P CB 0.273 31.892 31.700 -0.136 0.000 0.789 331 K N -0.487 119.784 120.400 -0.216 0.000 2.211 331 K HA -0.111 4.232 4.320 0.039 0.000 0.204 331 K C 0.612 177.089 176.600 -0.204 0.000 1.047 331 K CA 1.175 57.349 56.287 -0.188 0.000 0.935 331 K CB -0.947 31.459 32.500 -0.157 0.000 0.728 331 K HN 0.303 nan 8.250 nan 0.000 0.452 332 D N 0.791 121.036 120.400 -0.258 0.000 2.587 332 D HA 0.061 4.725 4.640 0.039 0.000 0.233 332 D C 0.209 176.302 176.300 -0.344 0.000 1.213 332 D CA 0.055 53.900 54.000 -0.260 0.000 0.827 332 D CB 0.245 40.892 40.800 -0.256 0.000 1.006 332 D HN 0.112 nan 8.370 nan 0.000 0.490 333 R N 0.118 120.372 120.500 -0.411 0.000 2.700 333 R HA 0.089 4.452 4.340 0.039 0.000 0.377 333 R C 1.507 177.636 176.300 -0.285 0.000 1.130 333 R CA -0.012 55.696 56.100 -0.653 0.000 1.055 333 R CB 0.424 30.067 30.300 -1.095 0.000 1.387 333 R HN -0.015 nan 8.270 nan 0.000 0.580 334 S N 0.234 115.849 115.700 -0.142 0.000 2.447 334 S HA -0.142 4.351 4.470 0.039 0.000 0.233 334 S C 0.612 175.236 174.600 0.040 0.000 1.006 334 S CA 0.621 58.793 58.200 -0.048 0.000 0.957 334 S CB -0.185 62.987 63.200 -0.047 0.000 0.773 334 S HN 0.559 nan 8.310 nan 0.000 0.507 335 E N 0.000 120.262 120.200 0.104 0.000 2.725 335 E HA 0.000 4.374 4.350 0.039 0.000 0.291 335 E CA 0.000 56.524 56.400 0.206 0.000 0.976 335 E CB 0.000 29.766 29.700 0.109 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440