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 1sef_1_A DATA FIRST_RESID 15 DATA SEQUENCE KELLTSRAVI KKDNYAIIPH DGLVQNAVPG FENVDISILG SPKLGATFVD DATA SEQUENCE YIATFHKNGQ QTTGFGGDGI QTLVYVIDGR LRVSDGQETH ELEAGGYAYF DATA SEQUENCE TPEMKMYLAN AQEADTEVFL YKKRYQPLAG HQPYKVVGSI HDQQPEEYEG DATA SEQUENCE MTDVLLWSLL PKEFDFDMNM HILSFEPGAS HAYIETHVQE HGAYLISGQG DATA SEQUENCE MYNLDNEWYP VEKGDYIFMS AYVPQAAYAV GREEPLMYVY SKDANREPEL 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.607 176.600 0.012 0.000 0.988 15 K CA 0.000 56.294 56.287 0.011 0.000 0.838 15 K CB 0.000 32.506 32.500 0.010 0.000 1.064 16 E N 2.777 122.985 120.200 0.014 0.000 2.392 16 E HA 0.191 4.541 4.350 0.000 0.000 0.259 16 E C -0.073 176.535 176.600 0.014 0.000 1.108 16 E CA -0.526 55.883 56.400 0.015 0.000 0.916 16 E CB 0.567 30.278 29.700 0.018 0.000 0.989 16 E HN 0.400 nan 8.360 nan 0.000 0.432 17 L N 1.987 123.219 121.223 0.014 0.000 2.506 17 L HA -0.044 4.296 4.340 0.000 0.000 0.281 17 L C 0.290 177.169 176.870 0.015 0.000 1.228 17 L CA 0.056 54.904 54.840 0.014 0.000 0.850 17 L CB 0.041 42.108 42.059 0.014 0.000 1.110 17 L HN 0.352 nan 8.230 nan 0.000 0.496 18 L N 3.418 124.649 121.223 0.013 0.000 2.407 18 L HA 0.161 4.501 4.340 0.000 0.000 0.282 18 L C 0.380 177.260 176.870 0.017 0.000 1.110 18 L CA 0.032 54.880 54.840 0.014 0.000 0.863 18 L CB -0.041 42.025 42.059 0.011 0.000 1.207 18 L HN 0.718 nan 8.230 nan 0.000 0.454 19 T N -0.326 114.240 114.554 0.020 0.000 2.896 19 T HA 0.701 5.051 4.350 0.000 0.000 0.297 19 T C -0.548 174.168 174.700 0.027 0.000 1.108 19 T CA -0.850 61.264 62.100 0.024 0.000 1.004 19 T CB 2.253 71.137 68.868 0.027 0.000 1.159 19 T HN 0.332 nan 8.240 nan 0.000 0.499 20 S N -0.013 115.706 115.700 0.031 0.000 2.543 20 S HA 0.413 4.883 4.470 0.000 0.000 0.273 20 S C -0.073 174.552 174.600 0.043 0.000 1.152 20 S CA -0.938 57.282 58.200 0.034 0.000 0.910 20 S CB 1.268 64.483 63.200 0.025 0.000 1.105 20 S HN 1.002 nan 8.310 nan 0.000 0.465 21 R N 2.343 122.871 120.500 0.048 0.000 2.466 21 R HA 0.550 4.890 4.340 0.000 0.000 0.279 21 R C 0.673 176.998 176.300 0.042 0.000 0.976 21 R CA -0.167 55.969 56.100 0.061 0.000 1.081 21 R CB -0.138 30.205 30.300 0.072 0.000 1.215 21 R HN 0.482 nan 8.270 nan 0.000 0.546 22 A N 1.112 123.948 122.820 0.028 0.000 2.462 22 A HA 0.421 4.741 4.320 0.000 0.000 0.243 22 A C -0.128 177.451 177.584 -0.010 0.000 1.076 22 A CA -0.173 51.868 52.037 0.007 0.000 0.773 22 A CB 0.778 19.785 19.000 0.012 0.000 1.010 22 A HN 0.149 nan 8.150 nan 0.000 0.493 23 V N 3.506 123.388 119.914 -0.053 0.000 2.482 23 V HA 0.362 4.482 4.120 0.000 0.000 0.295 23 V C -1.136 174.882 176.094 -0.127 0.000 1.026 23 V CA -0.138 62.110 62.300 -0.087 0.000 0.856 23 V CB 1.277 33.005 31.823 -0.157 0.000 1.001 23 V HN 0.682 nan 8.190 nan 0.000 0.424 24 I N 5.193 125.689 120.570 -0.123 0.000 2.411 24 I HA 0.476 4.646 4.170 0.000 0.000 0.284 24 I C 0.040 176.047 176.117 -0.183 0.000 1.012 24 I CA -0.333 60.892 61.300 -0.125 0.000 1.119 24 I CB 1.600 39.562 38.000 -0.063 0.000 1.261 24 I HN 0.433 nan 8.210 nan 0.000 0.448 25 K N 5.328 125.560 120.400 -0.280 0.000 2.579 25 K HA 0.376 4.696 4.320 0.000 0.000 0.225 25 K C -0.532 175.983 176.600 -0.141 0.000 0.992 25 K CA -1.145 54.975 56.287 -0.278 0.000 1.018 25 K CB 1.118 33.297 32.500 -0.534 0.000 1.249 25 K HN 0.167 nan 8.250 nan 0.000 0.489 26 K N 2.185 122.546 120.400 -0.064 0.000 2.569 26 K HA -0.142 4.178 4.320 0.000 0.000 0.280 26 K C 0.138 176.763 176.600 0.041 0.000 0.984 26 K CA 1.024 57.308 56.287 -0.004 0.000 1.064 26 K CB -0.080 32.405 32.500 -0.025 0.000 0.866 26 K HN 0.576 nan 8.250 nan 0.000 0.492 27 D N 0.639 121.118 120.400 0.132 0.000 2.882 27 D HA -0.262 4.378 4.640 0.000 0.000 0.229 27 D C 0.367 176.738 176.300 0.119 0.000 1.167 27 D CA 1.449 55.545 54.000 0.159 0.000 0.759 27 D CB -0.887 39.964 40.800 0.084 0.000 1.088 27 D HN 0.801 nan 8.370 nan 0.000 0.425 28 N N -1.475 117.282 118.700 0.095 0.000 3.481 28 N HA 0.139 4.879 4.740 0.000 0.000 0.239 28 N C -0.472 175.072 175.510 0.057 0.000 1.127 28 N CA -0.030 53.051 53.050 0.052 0.000 1.180 28 N CB 1.081 39.555 38.487 -0.021 0.000 1.225 28 N HN 0.135 nan 8.380 nan 0.000 0.857 29 Y N -0.892 119.372 120.300 -0.059 0.000 2.677 29 Y HA 0.775 5.325 4.550 0.000 0.000 0.334 29 Y C -2.002 173.893 175.900 -0.008 0.000 1.196 29 Y CA -1.275 56.739 58.100 -0.144 0.000 1.059 29 Y CB 0.935 39.258 38.460 -0.228 0.000 1.315 29 Y HN 0.132 nan 8.280 nan 0.000 0.455 30 A N 1.800 124.709 122.820 0.149 0.000 2.517 30 A HA 0.775 5.095 4.320 0.000 0.000 0.297 30 A C -2.002 175.604 177.584 0.036 0.000 1.050 30 A CA -0.698 51.380 52.037 0.068 0.000 0.694 30 A CB 1.190 20.290 19.000 0.167 0.000 1.277 30 A HN 0.765 nan 8.150 nan 0.000 0.400 31 I N 3.303 123.852 120.570 -0.034 0.000 2.382 31 I HA 0.361 4.531 4.170 0.000 0.000 0.286 31 I C -0.873 175.251 176.117 0.012 0.000 1.002 31 I CA -0.472 60.782 61.300 -0.078 0.000 1.135 31 I CB 1.482 39.372 38.000 -0.183 0.000 1.288 31 I HN 0.412 nan 8.210 nan 0.000 0.448 32 I N 8.144 128.774 120.570 0.101 0.000 2.460 32 I HA 0.354 4.524 4.170 0.000 0.000 0.277 32 I C -2.417 173.787 176.117 0.145 0.000 1.057 32 I CA -2.208 59.179 61.300 0.145 0.000 1.179 32 I CB 0.715 38.863 38.000 0.248 0.000 1.329 32 I HN 0.136 nan 8.210 nan 0.000 0.478 33 P HA 0.089 nan 4.420 nan 0.000 0.271 33 P C 0.939 178.327 177.300 0.145 0.000 1.218 33 P CA 0.135 63.297 63.100 0.105 0.000 0.780 33 P CB 0.822 32.566 31.700 0.073 0.000 0.901 34 H N 1.717 120.842 119.070 0.093 0.000 2.387 34 H HA -0.187 4.369 4.556 0.000 0.000 0.299 34 H C 1.081 176.457 175.328 0.081 0.000 1.099 34 H CA 2.031 58.148 56.048 0.116 0.000 1.315 34 H CB -0.200 29.637 29.762 0.124 0.000 1.380 34 H HN 0.382 nan 8.280 nan 0.000 0.513 35 D N -0.951 119.515 120.400 0.111 0.000 2.221 35 D HA -0.100 4.540 4.640 0.000 0.000 0.204 35 D C 2.059 178.354 176.300 -0.009 0.000 0.982 35 D CA 1.408 55.438 54.000 0.050 0.000 0.857 35 D CB -0.561 40.282 40.800 0.071 0.000 0.934 35 D HN 0.620 nan 8.370 nan 0.000 0.475 36 G N -0.603 108.189 108.800 -0.013 0.000 3.088 36 G HA2 0.174 4.134 3.960 0.000 0.000 0.217 36 G HA3 0.174 4.134 3.960 0.000 0.000 0.217 36 G C 0.640 175.509 174.900 -0.051 0.000 1.159 36 G CA -0.283 44.804 45.100 -0.022 0.000 0.760 36 G HN 0.158 nan 8.290 nan 0.000 0.550 37 L N 0.992 122.155 121.223 -0.100 0.000 2.464 37 L HA 0.475 4.815 4.340 0.000 0.000 0.264 37 L C 0.482 177.292 176.870 -0.101 0.000 1.199 37 L CA -0.622 54.149 54.840 -0.114 0.000 0.818 37 L CB 1.303 43.254 42.059 -0.181 0.000 1.102 37 L HN 0.022 nan 8.230 nan 0.000 0.473 38 V N -0.521 119.345 119.914 -0.080 0.000 3.102 38 V HA 0.447 4.567 4.120 0.000 0.000 0.312 38 V C -0.675 175.381 176.094 -0.062 0.000 1.135 38 V CA -1.074 61.189 62.300 -0.062 0.000 1.022 38 V CB 1.843 33.638 31.823 -0.047 0.000 1.056 38 V HN 0.775 nan 8.190 nan 0.000 0.436 39 Q N 2.463 122.234 119.800 -0.048 0.000 2.296 39 Q HA 0.414 4.754 4.340 0.000 0.000 0.262 39 Q C -0.705 175.263 176.000 -0.052 0.000 0.981 39 Q CA -0.152 55.621 55.803 -0.051 0.000 0.905 39 Q CB 0.665 29.383 28.738 -0.033 0.000 1.186 39 Q HN 0.722 nan 8.270 nan 0.000 0.399 40 N N 0.839 119.499 118.700 -0.066 0.000 2.456 40 N HA 0.357 5.097 4.740 0.000 0.000 0.296 40 N C -1.104 174.372 175.510 -0.056 0.000 1.102 40 N CA -0.348 52.669 53.050 -0.055 0.000 0.924 40 N CB 1.771 40.226 38.487 -0.054 0.000 1.186 40 N HN 0.610 nan 8.380 nan 0.000 0.492 41 A N 2.111 124.913 122.820 -0.029 0.000 2.798 41 A HA 0.334 4.654 4.320 0.000 0.000 0.316 41 A C -0.009 177.581 177.584 0.010 0.000 1.506 41 A CA -0.546 51.484 52.037 -0.012 0.000 1.162 41 A CB -0.482 18.518 19.000 -0.000 0.000 1.138 41 A HN 0.394 nan 8.150 nan 0.000 0.532 42 V N 4.525 124.439 119.914 0.000 0.000 2.432 42 V HA 0.201 4.321 4.120 0.000 0.000 0.271 42 V C -2.086 174.128 176.094 0.200 0.000 1.046 42 V CA -1.551 60.789 62.300 0.067 0.000 0.945 42 V CB 0.897 32.659 31.823 -0.102 0.000 0.992 42 V HN 0.678 nan 8.190 nan 0.000 0.471 43 P HA 0.164 nan 4.420 nan 0.000 0.261 43 P C 1.063 178.454 177.300 0.151 0.000 1.173 43 P CA 1.587 64.766 63.100 0.132 0.000 0.760 43 P CB 0.449 32.205 31.700 0.093 0.000 0.783 44 G N 1.591 110.422 108.800 0.053 0.000 2.268 44 G HA2 -0.255 3.705 3.960 0.000 0.000 0.240 44 G HA3 -0.255 3.705 3.960 0.000 0.000 0.240 44 G C -0.033 174.737 174.900 -0.216 0.000 1.010 44 G CA -0.531 44.517 45.100 -0.087 0.000 0.618 44 G HN 0.415 nan 8.290 nan 0.000 0.516 45 F N 2.065 121.954 119.950 -0.102 0.000 2.410 45 F HA 0.645 5.172 4.527 0.000 0.000 0.348 45 F C 0.686 176.400 175.800 -0.142 0.000 1.106 45 F CA -0.292 57.603 58.000 -0.175 0.000 1.163 45 F CB 1.268 40.112 39.000 -0.260 0.000 1.129 45 F HN 0.082 nan 8.300 nan 0.000 0.516 46 E N 2.298 122.487 120.200 -0.019 0.000 2.272 46 E HA 0.297 4.647 4.350 0.000 0.000 0.269 46 E C -0.690 175.889 176.600 -0.034 0.000 0.877 46 E CA -0.922 55.469 56.400 -0.015 0.000 0.755 46 E CB 1.312 31.004 29.700 -0.014 0.000 1.192 46 E HN 0.509 nan 8.360 nan 0.000 0.422 47 N N 0.359 119.060 118.700 0.002 0.000 2.735 47 N HA -0.146 4.594 4.740 0.000 0.000 0.248 47 N C -1.282 174.240 175.510 0.020 0.000 1.083 47 N CA 0.687 53.769 53.050 0.053 0.000 0.703 47 N CB -1.030 37.494 38.487 0.062 0.000 1.005 47 N HN 0.161 nan 8.380 nan 0.000 0.550 48 V N 0.282 120.146 119.914 -0.083 0.000 2.623 48 V HA 0.254 4.374 4.120 0.000 0.000 0.304 48 V C -0.425 175.554 176.094 -0.191 0.000 1.054 48 V CA -0.883 61.234 62.300 -0.305 0.000 0.882 48 V CB 2.548 34.006 31.823 -0.608 0.000 1.002 48 V HN -0.051 nan 8.190 nan 0.000 0.424 49 D N 4.553 124.840 120.400 -0.190 0.000 2.313 49 D HA 0.523 5.163 4.640 0.000 0.000 0.239 49 D C -0.473 175.728 176.300 -0.165 0.000 1.142 49 D CA 0.310 54.261 54.000 -0.082 0.000 0.847 49 D CB 1.976 42.800 40.800 0.039 0.000 1.082 49 D HN 0.512 nan 8.370 nan 0.000 0.480 50 I N 0.765 121.219 120.570 -0.194 0.000 2.582 50 I HA 0.310 4.480 4.170 0.000 0.000 0.292 50 I C -1.109 174.919 176.117 -0.149 0.000 1.066 50 I CA -0.346 60.810 61.300 -0.239 0.000 1.053 50 I CB 1.413 39.100 38.000 -0.521 0.000 1.241 50 I HN 0.067 nan 8.210 nan 0.000 0.421 51 S N 7.403 123.047 115.700 -0.094 0.000 2.502 51 S HA 0.584 5.054 4.470 0.000 0.000 0.304 51 S C -0.403 174.148 174.600 -0.081 0.000 1.097 51 S CA -0.554 57.598 58.200 -0.079 0.000 1.045 51 S CB 1.605 64.759 63.200 -0.076 0.000 1.019 51 S HN 0.447 nan 8.310 nan 0.000 0.481 52 I N 3.979 124.474 120.570 -0.125 0.000 2.416 52 I HA 0.157 4.327 4.170 0.000 0.000 0.288 52 I C 0.399 176.327 176.117 -0.315 0.000 1.051 52 I CA -0.027 61.099 61.300 -0.290 0.000 1.375 52 I CB 0.440 38.278 38.000 -0.270 0.000 1.407 52 I HN 0.573 nan 8.210 nan 0.000 0.516 53 L N 5.215 126.176 121.223 -0.437 0.000 2.714 53 L HA 0.441 4.781 4.340 0.000 0.000 0.184 53 L C 1.334 177.936 176.870 -0.447 0.000 1.317 53 L CA -0.199 54.333 54.840 -0.514 0.000 2.279 53 L CB -0.594 40.905 42.059 -0.933 0.000 2.140 53 L HN 0.627 nan 8.230 nan 0.000 1.029 54 G N -0.032 108.515 108.800 -0.421 0.000 2.441 54 G HA2 0.389 4.349 3.960 0.000 0.000 0.243 54 G HA3 0.389 4.349 3.960 0.000 0.000 0.243 54 G C -0.450 174.199 174.900 -0.418 0.000 1.281 54 G CA 0.445 45.417 45.100 -0.214 0.000 0.854 54 G HN 0.505 nan 8.290 nan 0.000 0.560 55 S N 1.422 116.790 115.700 -0.554 0.000 2.615 55 S HA 0.525 4.996 4.470 0.000 0.000 0.268 55 S C -2.503 171.813 174.600 -0.473 0.000 1.146 55 S CA -0.920 56.991 58.200 -0.482 0.000 0.818 55 S CB 1.685 64.676 63.200 -0.349 0.000 1.111 55 S HN 0.173 nan 8.310 nan 0.000 0.465 56 P HA -0.085 nan 4.420 nan 0.000 0.217 56 P C 0.916 178.082 177.300 -0.223 0.000 1.151 56 P CA 1.482 64.424 63.100 -0.262 0.000 0.849 56 P CB -0.016 31.580 31.700 -0.173 0.000 0.787 57 K N -1.106 119.171 120.400 -0.206 0.000 2.362 57 K HA -0.029 4.291 4.320 0.000 0.000 0.200 57 K C 1.825 178.319 176.600 -0.177 0.000 1.046 57 K CA 0.632 56.823 56.287 -0.160 0.000 0.952 57 K CB -0.397 32.023 32.500 -0.133 0.000 0.753 57 K HN 0.235 nan 8.250 nan 0.000 0.466 58 L N -0.869 120.190 121.223 -0.274 0.000 2.416 58 L HA 0.034 4.374 4.340 0.000 0.000 0.216 58 L C 0.971 177.670 176.870 -0.285 0.000 1.098 58 L CA 0.833 55.493 54.840 -0.300 0.000 0.840 58 L CB 0.358 42.135 42.059 -0.471 0.000 0.981 58 L HN 0.473 nan 8.230 nan 0.000 0.462 59 G N -0.626 107.986 108.800 -0.314 0.000 2.205 59 G HA2 -0.155 3.805 3.960 0.000 0.000 0.180 59 G HA3 -0.155 3.805 3.960 0.000 0.000 0.180 59 G C 0.246 175.052 174.900 -0.157 0.000 1.004 59 G CA -0.049 44.982 45.100 -0.116 0.000 0.670 59 G HN 0.488 nan 8.290 nan 0.000 0.496 60 A N 0.646 123.088 122.820 -0.631 0.000 2.316 60 A HA 0.752 5.072 4.320 0.000 0.000 0.284 60 A C 1.119 178.395 177.584 -0.513 0.000 1.115 60 A CA 0.873 52.472 52.037 -0.729 0.000 0.812 60 A CB 0.545 18.567 19.000 -1.629 0.000 1.064 60 A HN 1.464 nan 8.150 nan 0.000 0.489 61 T N -0.228 114.175 114.554 -0.250 0.000 3.218 61 T HA 0.566 4.916 4.350 0.000 0.000 0.241 61 T C -0.312 174.443 174.700 0.091 0.000 0.929 61 T CA -0.196 61.883 62.100 -0.035 0.000 0.979 61 T CB -1.598 67.342 68.868 0.119 0.000 1.129 61 T HN 1.161 nan 8.240 nan 0.000 0.559 62 F N -2.250 117.673 119.950 -0.045 0.000 2.978 62 F HA 0.743 5.270 4.527 0.000 0.000 0.324 62 F C -2.193 173.476 175.800 -0.219 0.000 1.157 62 F CA -1.713 56.190 58.000 -0.162 0.000 0.879 62 F CB 0.843 39.730 39.000 -0.190 0.000 1.364 62 F HN -0.099 nan 8.300 nan 0.000 0.465 63 V N 1.450 121.358 119.914 -0.011 0.000 2.686 63 V HA 0.575 4.695 4.120 0.000 0.000 0.306 63 V C -1.610 174.414 176.094 -0.118 0.000 1.065 63 V CA -0.456 61.740 62.300 -0.174 0.000 0.894 63 V CB 1.718 33.388 31.823 -0.256 0.000 1.004 63 V HN 0.925 nan 8.190 nan 0.000 0.424 64 D N 2.473 122.759 120.400 -0.190 0.000 2.477 64 D HA 0.755 5.395 4.640 0.000 0.000 0.234 64 D C -1.343 174.660 176.300 -0.495 0.000 1.048 64 D CA -0.631 53.282 54.000 -0.146 0.000 0.959 64 D CB 1.921 42.821 40.800 0.167 0.000 1.408 64 D HN 0.300 nan 8.370 nan 0.000 0.496 65 Y N -0.936 119.161 120.300 -0.338 0.000 2.615 65 Y HA 0.549 5.099 4.550 0.000 0.000 0.341 65 Y C -0.794 174.962 175.900 -0.240 0.000 1.089 65 Y CA -1.429 56.510 58.100 -0.268 0.000 1.049 65 Y CB 1.563 39.861 38.460 -0.270 0.000 1.296 65 Y HN 0.388 nan 8.280 nan 0.000 0.470 66 I N 1.933 122.516 120.570 0.021 0.000 2.436 66 I HA 0.845 5.015 4.170 0.000 0.000 0.289 66 I C -1.259 174.847 176.117 -0.019 0.000 1.010 66 I CA -0.623 60.672 61.300 -0.009 0.000 1.098 66 I CB 0.862 38.822 38.000 -0.067 0.000 1.266 66 I HN 0.777 nan 8.210 nan 0.000 0.434 67 A N 4.739 127.558 122.820 -0.000 0.000 2.515 67 A HA 0.796 5.116 4.320 0.000 0.000 0.298 67 A C -0.907 176.712 177.584 0.059 0.000 1.059 67 A CA -0.452 51.572 52.037 -0.022 0.000 0.698 67 A CB 1.521 20.469 19.000 -0.086 0.000 1.289 67 A HN 0.610 nan 8.150 nan 0.000 0.404 68 T N 2.159 116.690 114.554 -0.040 0.000 2.842 68 T HA 0.488 4.838 4.350 0.000 0.000 0.308 68 T C -0.975 173.577 174.700 -0.247 0.000 1.041 68 T CA 0.107 62.162 62.100 -0.075 0.000 0.964 68 T CB -0.287 68.501 68.868 -0.134 0.000 0.972 68 T HN 0.329 nan 8.240 nan 0.000 0.460 69 F N 3.180 122.983 119.950 -0.245 0.000 2.445 69 F HA 0.333 4.860 4.527 0.000 0.000 0.359 69 F C 1.260 176.924 175.800 -0.226 0.000 1.101 69 F CA -0.463 57.419 58.000 -0.197 0.000 1.177 69 F CB 0.326 39.276 39.000 -0.084 0.000 1.110 69 F HN 0.621 nan 8.300 nan 0.000 0.522 70 H N 0.667 119.800 119.070 0.105 0.000 2.523 70 H HA 0.257 4.813 4.556 0.000 0.000 0.317 70 H C -0.065 175.314 175.328 0.085 0.000 1.511 70 H CA -1.172 54.922 56.048 0.077 0.000 1.499 70 H CB 0.513 30.293 29.762 0.030 0.000 1.742 70 H HN 0.398 nan 8.280 nan 0.000 0.750 71 K N 0.946 121.473 120.400 0.212 0.000 2.472 71 K HA -0.144 4.176 4.320 0.000 0.000 0.280 71 K C -0.436 176.230 176.600 0.110 0.000 1.028 71 K CA 0.644 57.006 56.287 0.125 0.000 1.045 71 K CB -0.205 32.345 32.500 0.083 0.000 0.902 71 K HN 0.810 nan 8.250 nan 0.000 0.478 72 N N 1.247 120.005 118.700 0.096 0.000 2.800 72 N HA -0.166 4.574 4.740 0.000 0.000 0.250 72 N C -0.099 175.468 175.510 0.095 0.000 1.078 72 N CA 0.269 53.367 53.050 0.080 0.000 0.804 72 N CB -0.903 37.617 38.487 0.054 0.000 1.135 72 N HN 0.753 nan 8.380 nan 0.000 0.565 73 G N 0.585 109.471 108.800 0.144 0.000 2.442 73 G HA2 0.395 4.356 3.960 0.000 0.000 0.249 73 G HA3 0.395 4.356 3.960 0.000 0.000 0.249 73 G C -0.030 175.003 174.900 0.221 0.000 1.263 73 G CA 0.173 45.341 45.100 0.114 0.000 0.846 73 G HN 0.378 nan 8.290 nan 0.000 0.555 74 Q N 0.141 119.976 119.800 0.057 0.000 2.756 74 Q HA 0.426 4.766 4.340 0.000 0.000 0.295 74 Q C -1.779 174.148 176.000 -0.122 0.000 0.903 74 Q CA -1.136 54.742 55.803 0.125 0.000 0.768 74 Q CB 1.323 30.108 28.738 0.079 0.000 1.472 74 Q HN 0.374 nan 8.270 nan 0.000 0.416 75 Q N 1.401 121.085 119.800 -0.193 0.000 2.339 75 Q HA 0.314 4.654 4.340 0.000 0.000 0.268 75 Q C -0.358 175.527 176.000 -0.191 0.000 1.027 75 Q CA 0.137 55.614 55.803 -0.544 0.000 0.759 75 Q CB 1.885 30.082 28.738 -0.901 0.000 1.244 75 Q HN 0.959 nan 8.270 nan 0.000 0.464 76 T N -1.417 113.067 114.554 -0.117 0.000 3.022 76 T HA 0.009 4.359 4.350 0.000 0.000 0.250 76 T C 1.218 176.016 174.700 0.163 0.000 1.060 76 T CA 0.864 63.004 62.100 0.067 0.000 1.013 76 T CB 0.144 69.028 68.868 0.027 0.000 0.982 76 T HN 0.501 nan 8.240 nan 0.000 0.508 77 T N -1.274 113.292 114.554 0.020 0.000 3.060 77 T HA 0.498 4.848 4.350 0.000 0.000 0.249 77 T C 1.187 175.844 174.700 -0.073 0.000 1.079 77 T CA 0.198 62.327 62.100 0.048 0.000 1.013 77 T CB -0.315 68.553 68.868 -0.000 0.000 0.975 77 T HN 1.189 nan 8.240 nan 0.000 0.518 78 G N 1.007 109.537 108.800 -0.450 0.000 3.383 78 G HA2 -0.073 3.887 3.960 0.000 0.000 0.685 78 G HA3 -0.073 3.887 3.960 0.000 0.000 0.685 78 G C -0.308 174.405 174.900 -0.312 0.000 1.104 78 G CA -0.283 44.317 45.100 -0.834 0.000 0.957 78 G HN 0.140 nan 8.290 nan 0.000 0.461 79 F N 2.783 122.461 119.950 -0.452 0.000 1.999 79 F HA 0.292 4.819 4.527 0.000 0.000 0.293 79 F C 2.064 177.773 175.800 -0.151 0.000 1.173 79 F CA 2.977 60.820 58.000 -0.261 0.000 1.162 79 F CB -0.706 38.144 39.000 -0.250 0.000 0.981 79 F HN 0.711 nan 8.300 nan 0.000 0.479 80 G N -1.370 107.224 108.800 -0.342 0.000 3.022 80 G HA2 0.426 4.386 3.960 0.000 0.000 0.157 80 G HA3 0.426 4.386 3.960 0.000 0.000 0.157 80 G C 0.161 174.954 174.900 -0.177 0.000 1.691 80 G CA 0.175 45.049 45.100 -0.376 0.000 1.079 80 G HN 1.152 nan 8.290 nan 0.000 0.549 81 G N -1.577 107.162 108.800 -0.102 0.000 2.710 81 G HA2 0.186 4.146 3.960 0.000 0.000 0.668 81 G HA3 0.186 4.146 3.960 0.000 0.000 0.668 81 G C -0.209 174.668 174.900 -0.039 0.000 1.320 81 G CA 0.417 45.488 45.100 -0.048 0.000 0.860 81 G HN 1.456 nan 8.290 nan 0.000 0.538 82 D N -1.061 119.331 120.400 -0.014 0.000 2.686 82 D HA 0.188 4.828 4.640 0.000 0.000 0.235 82 D C 1.789 178.094 176.300 0.009 0.000 1.160 82 D CA 3.376 57.375 54.000 -0.002 0.000 0.645 82 D CB -1.159 39.636 40.800 -0.009 0.000 1.039 82 D HN 2.444 nan 8.370 nan 0.000 0.423 83 G N -1.356 107.458 108.800 0.025 0.000 2.234 83 G HA2 -0.303 3.658 3.960 0.000 0.000 0.235 83 G HA3 -0.303 3.658 3.960 0.000 0.000 0.235 83 G C 0.346 175.292 174.900 0.076 0.000 0.997 83 G CA -0.036 45.102 45.100 0.064 0.000 0.623 83 G HN 0.529 nan 8.290 nan 0.000 0.514 84 I N 2.794 123.376 120.570 0.020 0.000 2.312 84 I HA 0.338 4.508 4.170 0.000 0.000 0.290 84 I C 0.844 176.954 176.117 -0.010 0.000 1.008 84 I CA -0.763 60.537 61.300 0.001 0.000 1.226 84 I CB 1.341 39.291 38.000 -0.083 0.000 1.371 84 I HN 0.423 nan 8.210 nan 0.000 0.468 85 Q N 5.264 125.103 119.800 0.066 0.000 2.260 85 Q HA 0.624 4.964 4.340 0.000 0.000 0.238 85 Q C -0.648 175.378 176.000 0.043 0.000 0.948 85 Q CA -0.632 55.200 55.803 0.049 0.000 0.895 85 Q CB 1.829 30.694 28.738 0.212 0.000 1.218 85 Q HN 0.665 nan 8.270 nan 0.000 0.470 86 T N -0.834 113.713 114.554 -0.012 0.000 2.896 86 T HA 0.730 5.080 4.350 0.000 0.000 0.297 86 T C -0.893 173.896 174.700 0.150 0.000 1.108 86 T CA -0.955 61.203 62.100 0.096 0.000 1.004 86 T CB 1.646 70.544 68.868 0.050 0.000 1.159 86 T HN 0.678 nan 8.240 nan 0.000 0.499 87 L N 1.457 122.850 121.223 0.283 0.000 2.526 87 L HA 0.818 5.158 4.340 0.000 0.000 0.263 87 L C -1.575 175.416 176.870 0.202 0.000 0.943 87 L CA -0.922 54.074 54.840 0.260 0.000 0.859 87 L CB 1.955 44.207 42.059 0.322 0.000 1.313 87 L HN 0.802 nan 8.230 nan 0.000 0.406 88 V N 4.483 124.476 119.914 0.131 0.000 2.680 88 V HA 0.588 4.708 4.120 0.000 0.000 0.309 88 V C -1.879 174.331 176.094 0.192 0.000 1.052 88 V CA -0.300 62.052 62.300 0.087 0.000 0.908 88 V CB 2.057 33.836 31.823 -0.073 0.000 1.001 88 V HN 0.692 nan 8.190 nan 0.000 0.431 89 Y N 4.860 125.217 120.300 0.096 0.000 2.361 89 Y HA 0.674 5.224 4.550 0.000 0.000 0.337 89 Y C -0.689 175.246 175.900 0.058 0.000 0.965 89 Y CA -0.789 57.377 58.100 0.110 0.000 1.091 89 Y CB 2.096 40.639 38.460 0.139 0.000 1.182 89 Y HN 0.477 nan 8.280 nan 0.000 0.450 90 V N 8.183 127.689 119.914 -0.680 0.000 2.389 90 V HA 0.063 4.183 4.120 0.000 0.000 0.264 90 V C 1.078 176.799 176.094 -0.622 0.000 1.049 90 V CA -0.187 61.813 62.300 -0.501 0.000 0.932 90 V CB 0.474 32.074 31.823 -0.372 0.000 1.011 90 V HN 0.847 nan 8.190 nan 0.000 0.475 91 I N 2.554 123.002 120.570 -0.203 0.000 2.233 91 I HA 0.065 4.236 4.170 0.000 0.000 0.243 91 I C 0.813 176.914 176.117 -0.026 0.000 1.093 91 I CA 1.364 62.672 61.300 0.014 0.000 1.380 91 I CB -0.323 37.775 38.000 0.164 0.000 1.067 91 I HN 0.733 nan 8.210 nan 0.000 0.413 92 D N -1.365 119.010 120.400 -0.042 0.000 2.717 92 D HA 0.498 5.138 4.640 0.000 0.000 0.223 92 D C -0.189 176.084 176.300 -0.045 0.000 1.240 92 D CA 0.600 54.584 54.000 -0.025 0.000 0.801 92 D CB 1.940 42.751 40.800 0.018 0.000 1.556 92 D HN 0.384 nan 8.370 nan 0.000 0.462 93 G N 2.061 110.837 108.800 -0.040 0.000 2.472 93 G HA2 0.005 3.965 3.960 0.000 0.000 0.205 93 G HA3 0.005 3.965 3.960 0.000 0.000 0.205 93 G C -1.176 173.681 174.900 -0.071 0.000 1.270 93 G CA -0.720 44.354 45.100 -0.043 0.000 0.974 93 G HN 0.629 nan 8.290 nan 0.000 0.542 94 R N -0.791 119.661 120.500 -0.079 0.000 2.574 94 R HA 0.729 5.069 4.340 0.000 0.000 0.288 94 R C -0.838 175.382 176.300 -0.134 0.000 1.004 94 R CA -0.769 55.276 56.100 -0.092 0.000 0.895 94 R CB 2.222 32.489 30.300 -0.055 0.000 1.191 94 R HN 0.584 nan 8.270 nan 0.000 0.444 95 L N 2.145 123.269 121.223 -0.164 0.000 2.401 95 L HA 0.586 4.926 4.340 0.000 0.000 0.266 95 L C -0.954 175.826 176.870 -0.150 0.000 0.991 95 L CA -0.955 53.749 54.840 -0.227 0.000 0.818 95 L CB 2.362 44.219 42.059 -0.337 0.000 1.321 95 L HN 0.579 nan 8.230 nan 0.000 0.413 96 R N 3.225 123.645 120.500 -0.134 0.000 2.338 96 R HA 0.638 4.978 4.340 0.000 0.000 0.317 96 R C -1.370 174.897 176.300 -0.054 0.000 0.968 96 R CA -0.489 55.575 56.100 -0.060 0.000 0.849 96 R CB 1.594 31.875 30.300 -0.031 0.000 1.128 96 R HN 0.468 nan 8.270 nan 0.000 0.448 97 V N 0.574 120.492 119.914 0.007 0.000 2.604 97 V HA 0.777 4.897 4.120 0.000 0.000 0.305 97 V C -0.773 175.444 176.094 0.205 0.000 1.043 97 V CA -0.581 61.734 62.300 0.025 0.000 0.888 97 V CB 1.733 33.511 31.823 -0.075 0.000 0.995 97 V HN 0.719 nan 8.190 nan 0.000 0.429 98 S N 1.726 117.590 115.700 0.274 0.000 2.564 98 S HA 0.595 5.065 4.470 0.000 0.000 0.274 98 S C -0.357 174.604 174.600 0.603 0.000 1.124 98 S CA 0.119 58.547 58.200 0.381 0.000 0.869 98 S CB 2.189 65.506 63.200 0.194 0.000 1.105 98 S HN 1.150 nan 8.310 nan 0.000 0.472 99 D N 1.036 121.718 120.400 0.470 0.000 2.395 99 D HA 0.324 4.964 4.640 0.000 0.000 0.213 99 D C 1.263 177.721 176.300 0.263 0.000 1.110 99 D CA 0.640 54.897 54.000 0.428 0.000 0.835 99 D CB 0.058 40.849 40.800 -0.015 0.000 0.965 99 D HN 1.078 nan 8.370 nan 0.000 0.505 100 G N 0.245 109.115 108.800 0.116 0.000 2.254 100 G HA2 -0.368 3.592 3.960 0.000 0.000 0.225 100 G HA3 -0.368 3.592 3.960 0.000 0.000 0.225 100 G C 0.955 175.828 174.900 -0.045 0.000 1.003 100 G CA 0.501 45.553 45.100 -0.079 0.000 0.622 100 G HN 0.481 nan 8.290 nan 0.000 0.507 101 Q N 0.426 120.224 119.800 -0.004 0.000 2.580 101 Q HA 0.339 4.680 4.340 0.000 0.000 0.239 101 Q C 0.837 176.827 176.000 -0.017 0.000 0.873 101 Q CA 0.902 56.694 55.803 -0.019 0.000 0.951 101 Q CB 0.379 29.105 28.738 -0.019 0.000 1.172 101 Q HN 0.653 nan 8.270 nan 0.000 0.616 102 E N 0.039 120.240 120.200 0.002 0.000 2.195 102 E HA 0.456 4.806 4.350 0.000 0.000 0.271 102 E C -1.224 175.400 176.600 0.041 0.000 0.923 102 E CA -0.707 55.686 56.400 -0.012 0.000 0.790 102 E CB 2.051 31.750 29.700 -0.001 0.000 1.155 102 E HN -0.056 nan 8.360 nan 0.000 0.402 103 T N 2.308 116.827 114.554 -0.059 0.000 2.887 103 T HA 0.430 4.780 4.350 0.000 0.000 0.288 103 T C -1.329 173.256 174.700 -0.193 0.000 1.021 103 T CA -0.682 61.420 62.100 0.003 0.000 1.000 103 T CB 1.055 69.918 68.868 -0.008 0.000 1.034 103 T HN 0.484 nan 8.240 nan 0.000 0.467 104 H N 0.329 119.429 119.070 0.050 0.000 2.717 104 H HA 0.469 5.025 4.556 0.000 0.000 0.366 104 H C -0.585 174.734 175.328 -0.015 0.000 1.132 104 H CA -0.680 55.378 56.048 0.018 0.000 1.180 104 H CB 1.398 31.179 29.762 0.030 0.000 1.678 104 H HN 0.301 nan 8.280 nan 0.000 0.537 105 E N 2.700 122.943 120.200 0.073 0.000 2.134 105 E HA 0.293 4.643 4.350 0.000 0.000 0.278 105 E C -0.881 175.717 176.600 -0.004 0.000 0.959 105 E CA -0.478 55.928 56.400 0.010 0.000 0.783 105 E CB 1.187 30.881 29.700 -0.009 0.000 1.095 105 E HN 0.455 nan 8.360 nan 0.000 0.399 106 L N 2.691 123.884 121.223 -0.049 0.000 2.346 106 L HA 0.459 4.799 4.340 0.000 0.000 0.274 106 L C 0.553 177.358 176.870 -0.107 0.000 1.007 106 L CA -0.672 54.114 54.840 -0.090 0.000 0.818 106 L CB 1.670 43.651 42.059 -0.130 0.000 1.284 106 L HN 0.339 nan 8.230 nan 0.000 0.424 107 E N 0.923 121.059 120.200 -0.108 0.000 2.285 107 E HA 0.604 4.954 4.350 0.000 0.000 0.254 107 E C -0.469 176.037 176.600 -0.157 0.000 1.011 107 E CA -1.107 55.236 56.400 -0.095 0.000 0.873 107 E CB 1.434 31.111 29.700 -0.038 0.000 1.229 107 E HN 0.667 nan 8.360 nan 0.000 0.422 108 A N 0.260 123.007 122.820 -0.122 0.000 2.566 108 A HA 0.342 4.662 4.320 0.000 0.000 0.245 108 A C 1.100 178.508 177.584 -0.292 0.000 1.056 108 A CA 1.095 53.029 52.037 -0.171 0.000 0.757 108 A CB -0.960 18.017 19.000 -0.039 0.000 0.979 108 A HN 0.819 nan 8.150 nan 0.000 0.508 109 G N 1.593 110.103 108.800 -0.483 0.000 2.195 109 G HA2 0.010 3.970 3.960 0.000 0.000 0.246 109 G HA3 0.010 3.970 3.960 0.000 0.000 0.246 109 G C 0.856 175.560 174.900 -0.327 0.000 0.984 109 G CA 0.386 45.193 45.100 -0.489 0.000 0.633 109 G HN 1.966 nan 8.290 nan 0.000 0.525 110 G N -0.240 108.357 108.800 -0.339 0.000 2.476 110 G HA2 0.800 4.760 3.960 0.000 0.000 0.286 110 G HA3 0.800 4.760 3.960 0.000 0.000 0.286 110 G C -0.469 174.386 174.900 -0.075 0.000 1.177 110 G CA 0.011 45.002 45.100 -0.181 0.000 0.870 110 G HN 1.563 nan 8.290 nan 0.000 0.528 111 Y N -2.263 117.979 120.300 -0.098 0.000 2.656 111 Y HA 0.774 5.324 4.550 0.000 0.000 0.334 111 Y C -0.557 175.336 175.900 -0.012 0.000 1.179 111 Y CA -1.680 56.406 58.100 -0.023 0.000 1.050 111 Y CB 1.191 39.723 38.460 0.120 0.000 1.308 111 Y HN 0.973 nan 8.280 nan 0.000 0.456 112 A N 1.739 124.633 122.820 0.123 0.000 2.459 112 A HA 0.605 4.925 4.320 0.000 0.000 0.296 112 A C -2.586 175.154 177.584 0.260 0.000 1.039 112 A CA -0.695 51.392 52.037 0.083 0.000 0.698 112 A CB 0.977 19.967 19.000 -0.016 0.000 1.261 112 A HN 1.061 nan 8.150 nan 0.000 0.405 113 Y N 2.930 123.391 120.300 0.267 0.000 2.328 113 Y HA 0.749 5.299 4.550 0.000 0.000 0.337 113 Y C -1.786 174.413 175.900 0.499 0.000 0.966 113 Y CA -1.253 57.026 58.100 0.299 0.000 1.136 113 Y CB 0.855 39.438 38.460 0.204 0.000 1.170 113 Y HN 0.504 nan 8.280 nan 0.000 0.470 114 F N 3.556 123.126 119.950 -0.633 0.000 2.450 114 F HA 0.385 4.912 4.527 0.000 0.000 0.332 114 F C 0.592 175.944 175.800 -0.747 0.000 1.093 114 F CA -1.316 56.392 58.000 -0.486 0.000 1.003 114 F CB 1.713 40.591 39.000 -0.203 0.000 1.151 114 F HN 0.596 nan 8.300 nan 0.000 0.474 115 T N 0.619 114.999 114.554 -0.290 0.000 2.802 115 T HA 0.149 4.499 4.350 0.000 0.000 0.305 115 T C -1.731 172.902 174.700 -0.112 0.000 1.053 115 T CA -1.328 60.659 62.100 -0.188 0.000 1.058 115 T CB 0.843 69.658 68.868 -0.088 0.000 0.988 115 T HN 0.432 nan 8.240 nan 0.000 0.539 116 P HA -0.032 nan 4.420 nan 0.000 0.231 116 P C 0.517 177.802 177.300 -0.025 0.000 1.158 116 P CA 0.889 63.972 63.100 -0.028 0.000 0.763 116 P CB 0.122 31.829 31.700 0.012 0.000 0.805 117 E N -0.444 119.731 120.200 -0.041 0.000 2.307 117 E HA 0.102 4.452 4.350 0.000 0.000 0.195 117 E C 1.238 177.833 176.600 -0.008 0.000 0.975 117 E CA 0.367 56.754 56.400 -0.023 0.000 0.878 117 E CB -0.314 29.368 29.700 -0.030 0.000 0.845 117 E HN 0.412 nan 8.360 nan 0.000 0.488 118 M N -0.079 119.516 119.600 -0.008 0.000 2.300 118 M HA 0.475 4.955 4.480 0.000 0.000 0.348 118 M C -0.472 175.903 176.300 0.125 0.000 1.151 118 M CA -0.677 54.644 55.300 0.036 0.000 1.046 118 M CB 1.712 34.274 32.600 -0.063 0.000 1.647 118 M HN -0.372 nan 8.290 nan 0.000 0.451 119 K N 2.851 123.331 120.400 0.133 0.000 2.118 119 K HA 0.538 4.858 4.320 0.000 0.000 0.264 119 K C -0.960 175.711 176.600 0.118 0.000 1.000 119 K CA -0.438 55.867 56.287 0.030 0.000 0.929 119 K CB 1.843 34.272 32.500 -0.117 0.000 1.021 119 K HN 0.794 nan 8.250 nan 0.000 0.463 120 M N 3.253 122.802 119.600 -0.085 0.000 2.149 120 M HA 0.289 4.769 4.480 0.000 0.000 0.342 120 M C -1.714 174.377 176.300 -0.348 0.000 1.068 120 M CA -0.618 54.591 55.300 -0.152 0.000 0.991 120 M CB 0.631 33.018 32.600 -0.356 0.000 1.596 120 M HN 0.469 nan 8.290 nan 0.000 0.439 121 Y N 4.805 125.106 120.300 0.001 0.000 2.387 121 Y HA 0.693 5.243 4.550 0.000 0.000 0.336 121 Y C -0.628 175.220 175.900 -0.087 0.000 1.067 121 Y CA -0.601 57.473 58.100 -0.045 0.000 1.114 121 Y CB 1.417 39.878 38.460 0.001 0.000 1.208 121 Y HN 0.563 nan 8.280 nan 0.000 0.458 122 L N 2.127 123.358 121.223 0.014 0.000 2.350 122 L HA 1.012 5.352 4.340 0.000 0.000 0.260 122 L C -0.855 176.050 176.870 0.057 0.000 1.015 122 L CA -1.241 53.584 54.840 -0.024 0.000 0.821 122 L CB 2.350 44.365 42.059 -0.073 0.000 1.370 122 L HN 0.717 nan 8.230 nan 0.000 0.416 123 A N 1.011 123.829 122.820 -0.002 0.000 2.555 123 A HA 0.457 4.777 4.320 0.000 0.000 0.297 123 A C -1.430 176.136 177.584 -0.030 0.000 1.060 123 A CA -0.598 51.475 52.037 0.060 0.000 0.710 123 A CB 1.491 20.515 19.000 0.040 0.000 1.282 123 A HN 0.615 nan 8.150 nan 0.000 0.399 124 N N 1.275 120.020 118.700 0.075 0.000 2.458 124 N HA 0.301 5.041 4.740 0.000 0.000 0.258 124 N C 0.934 176.437 175.510 -0.012 0.000 1.219 124 N CA 0.712 53.766 53.050 0.007 0.000 0.902 124 N CB 1.453 40.018 38.487 0.131 0.000 1.076 124 N HN 0.824 nan 8.380 nan 0.000 0.455 125 A N 3.035 125.827 122.820 -0.047 0.000 2.308 125 A HA 0.058 4.378 4.320 0.000 0.000 0.217 125 A C 0.489 178.066 177.584 -0.012 0.000 1.216 125 A CA 0.334 52.353 52.037 -0.031 0.000 0.864 125 A CB -0.111 18.860 19.000 -0.048 0.000 0.902 125 A HN 0.821 nan 8.150 nan 0.000 0.499 126 Q N -2.064 117.735 119.800 -0.000 0.000 2.683 126 Q HA 0.546 4.886 4.340 0.000 0.000 0.302 126 Q C -0.405 175.615 176.000 0.032 0.000 1.042 126 Q CA -0.760 55.050 55.803 0.012 0.000 0.773 126 Q CB 0.731 29.473 28.738 0.007 0.000 1.508 126 Q HN 0.154 nan 8.270 nan 0.000 0.459 127 E N 0.081 120.301 120.200 0.034 0.000 2.140 127 E HA 0.108 4.458 4.350 0.000 0.000 0.191 127 E C 0.303 176.941 176.600 0.063 0.000 0.973 127 E CA 0.551 56.980 56.400 0.047 0.000 0.829 127 E CB 0.305 30.027 29.700 0.037 0.000 0.781 127 E HN 0.596 nan 8.360 nan 0.000 0.466 128 A N 1.885 124.737 122.820 0.053 0.000 2.386 128 A HA 0.033 4.353 4.320 0.000 0.000 0.246 128 A C -0.132 177.499 177.584 0.079 0.000 1.089 128 A CA -0.414 51.661 52.037 0.064 0.000 0.790 128 A CB 0.240 19.268 19.000 0.046 0.000 1.042 128 A HN -0.043 nan 8.150 nan 0.000 0.497 129 D N 0.787 121.246 120.400 0.099 0.000 2.423 129 D HA 0.351 4.991 4.640 0.000 0.000 0.238 129 D C 0.378 176.712 176.300 0.056 0.000 1.142 129 D CA 1.153 55.210 54.000 0.095 0.000 0.884 129 D CB 0.596 41.461 40.800 0.108 0.000 1.199 129 D HN 0.606 nan 8.370 nan 0.000 0.438 130 T N -1.478 113.108 114.554 0.053 0.000 2.841 130 T HA 0.468 4.818 4.350 0.000 0.000 0.285 130 T C -0.279 174.440 174.700 0.032 0.000 0.991 130 T CA -1.072 61.034 62.100 0.009 0.000 0.966 130 T CB 1.892 70.723 68.868 -0.062 0.000 0.962 130 T HN 0.079 nan 8.240 nan 0.000 0.438 131 E N 2.172 122.382 120.200 0.017 0.000 2.200 131 E HA 0.533 4.883 4.350 0.000 0.000 0.283 131 E C -0.327 176.286 176.600 0.021 0.000 1.015 131 E CA -0.592 55.836 56.400 0.046 0.000 0.819 131 E CB 1.027 30.764 29.700 0.062 0.000 1.081 131 E HN 0.807 nan 8.360 nan 0.000 0.397 132 V N 2.019 121.966 119.914 0.056 0.000 2.962 132 V HA 0.684 4.804 4.120 0.000 0.000 0.313 132 V C -1.286 174.894 176.094 0.143 0.000 1.099 132 V CA -1.068 61.261 62.300 0.048 0.000 0.971 132 V CB 1.598 33.380 31.823 -0.069 0.000 1.028 132 V HN 0.598 nan 8.190 nan 0.000 0.430 133 F N 4.142 124.118 119.950 0.044 0.000 2.444 133 F HA 0.839 5.366 4.527 0.000 0.000 0.342 133 F C -0.838 175.040 175.800 0.131 0.000 1.121 133 F CA -1.132 56.901 58.000 0.055 0.000 0.997 133 F CB 1.378 40.444 39.000 0.110 0.000 1.130 133 F HN 0.614 nan 8.300 nan 0.000 0.454 134 L N 6.634 127.618 121.223 -0.398 0.000 2.334 134 L HA 0.523 4.864 4.340 0.000 0.000 0.273 134 L C -1.529 175.287 176.870 -0.091 0.000 1.013 134 L CA -1.165 53.565 54.840 -0.182 0.000 0.816 134 L CB 2.070 43.986 42.059 -0.239 0.000 1.278 134 L HN 0.667 nan 8.230 nan 0.000 0.431 135 Y N 2.653 122.983 120.300 0.050 0.000 2.544 135 Y HA 0.569 5.119 4.550 0.000 0.000 0.342 135 Y C -1.430 174.617 175.900 0.246 0.000 1.062 135 Y CA -1.130 57.043 58.100 0.122 0.000 1.023 135 Y CB 1.746 40.204 38.460 -0.002 0.000 1.308 135 Y HN 0.565 nan 8.280 nan 0.000 0.457 136 K N 4.551 124.740 120.400 -0.352 0.000 2.523 136 K HA 0.646 4.966 4.320 0.000 0.000 0.257 136 K C -2.183 174.167 176.600 -0.418 0.000 0.932 136 K CA -1.151 54.983 56.287 -0.255 0.000 0.812 136 K CB 2.753 35.117 32.500 -0.227 0.000 1.326 136 K HN 0.630 nan 8.250 nan 0.000 0.433 137 K N 2.250 122.580 120.400 -0.117 0.000 2.525 137 K HA 0.262 4.582 4.320 0.000 0.000 0.254 137 K C -1.402 175.264 176.600 0.110 0.000 0.934 137 K CA -0.861 55.441 56.287 0.025 0.000 0.802 137 K CB 2.380 35.002 32.500 0.203 0.000 1.295 137 K HN 0.750 nan 8.250 nan 0.000 0.433 138 R N 3.486 124.042 120.500 0.092 0.000 2.401 138 R HA 0.027 4.367 4.340 0.000 0.000 0.299 138 R C -0.958 175.443 176.300 0.169 0.000 1.064 138 R CA -0.178 55.987 56.100 0.108 0.000 1.000 138 R CB 0.248 30.586 30.300 0.064 0.000 0.973 138 R HN 0.602 nan 8.270 nan 0.000 0.438 139 Y N 3.360 123.715 120.300 0.092 0.000 2.425 139 Y HA -0.010 4.540 4.550 0.000 0.000 0.331 139 Y C -0.253 175.703 175.900 0.093 0.000 1.157 139 Y CA 0.246 58.415 58.100 0.114 0.000 1.372 139 Y CB 0.768 39.298 38.460 0.118 0.000 1.253 139 Y HN 0.567 nan 8.280 nan 0.000 0.536 140 Q N 9.565 128.953 119.800 -0.686 0.000 2.400 140 Q HA 0.378 4.718 4.340 0.000 0.000 0.255 140 Q C -2.627 172.868 176.000 -0.842 0.000 1.008 140 Q CA -2.575 52.929 55.803 -0.498 0.000 0.841 140 Q CB 1.129 29.721 28.738 -0.242 0.000 1.220 140 Q HN 0.450 nan 8.270 nan 0.000 0.474 141 P HA 0.090 nan 4.420 nan 0.000 0.272 141 P C -1.202 176.098 177.300 -0.000 0.000 1.230 141 P CA -0.407 62.674 63.100 -0.032 0.000 0.788 141 P CB 0.995 32.808 31.700 0.189 0.000 0.949 142 L N 1.332 122.630 121.223 0.125 0.000 2.505 142 L HA 0.600 4.940 4.340 0.000 0.000 0.266 142 L C -0.663 176.315 176.870 0.180 0.000 0.954 142 L CA -0.969 53.947 54.840 0.126 0.000 0.852 142 L CB 1.477 43.613 42.059 0.128 0.000 1.282 142 L HN 0.509 nan 8.230 nan 0.000 0.403 143 A N 3.426 126.317 122.820 0.118 0.000 2.584 143 A HA 0.438 4.758 4.320 0.000 0.000 0.239 143 A C 1.453 179.089 177.584 0.087 0.000 1.043 143 A CA 1.000 53.088 52.037 0.086 0.000 0.756 143 A CB -0.731 18.297 19.000 0.047 0.000 0.963 143 A HN 2.265 nan 8.150 nan 0.000 0.511 144 G N 1.643 110.441 108.800 -0.003 0.000 2.179 144 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 144 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 144 G C 0.061 174.715 174.900 -0.409 0.000 0.977 144 G CA 0.977 45.970 45.100 -0.178 0.000 0.641 144 G HN 1.303 nan 8.290 nan 0.000 0.533 145 H N -0.791 118.321 119.070 0.071 0.000 2.865 145 H HA 0.814 5.370 4.556 0.000 0.000 0.372 145 H C -0.180 175.204 175.328 0.092 0.000 1.173 145 H CA -0.348 55.756 56.048 0.093 0.000 1.147 145 H CB 1.856 31.701 29.762 0.138 0.000 1.805 145 H HN 0.303 nan 8.280 nan 0.000 0.553 146 Q N 2.079 121.974 119.800 0.159 0.000 2.403 146 Q HA 0.281 4.621 4.340 0.000 0.000 0.267 146 Q C -3.153 172.770 176.000 -0.127 0.000 0.991 146 Q CA -2.027 53.790 55.803 0.023 0.000 0.906 146 Q CB 2.782 31.527 28.738 0.012 0.000 1.422 146 Q HN 0.388 nan 8.270 nan 0.000 0.400 147 P HA 0.221 nan 4.420 nan 0.000 0.276 147 P C -1.512 175.670 177.300 -0.197 0.000 1.252 147 P CA 0.069 62.788 63.100 -0.634 0.000 0.802 147 P CB 0.498 31.925 31.700 -0.455 0.000 1.035 148 Y N -2.723 117.543 120.300 -0.057 0.000 2.588 148 Y HA 0.550 5.100 4.550 0.000 0.000 0.343 148 Y C 0.040 176.186 175.900 0.410 0.000 1.065 148 Y CA -1.815 56.373 58.100 0.147 0.000 1.038 148 Y CB 0.880 39.396 38.460 0.093 0.000 1.297 148 Y HN 0.236 nan 8.280 nan 0.000 0.467 149 K N 1.447 122.091 120.400 0.406 0.000 2.489 149 K HA 0.410 4.730 4.320 0.000 0.000 0.278 149 K C -1.421 175.420 176.600 0.402 0.000 1.000 149 K CA -0.015 56.466 56.287 0.323 0.000 1.012 149 K CB 0.340 32.866 32.500 0.043 0.000 0.903 149 K HN 0.662 nan 8.250 nan 0.000 0.485 150 V N 4.847 125.000 119.914 0.398 0.000 2.623 150 V HA 0.339 4.459 4.120 0.000 0.000 0.304 150 V C -0.986 175.162 176.094 0.090 0.000 1.054 150 V CA -0.944 61.502 62.300 0.244 0.000 0.882 150 V CB 1.903 33.831 31.823 0.175 0.000 1.002 150 V HN 0.528 nan 8.190 nan 0.000 0.424 151 V N 3.614 123.464 119.914 -0.107 0.000 2.577 151 V HA 1.009 5.129 4.120 0.000 0.000 0.303 151 V C 0.437 176.262 176.094 -0.449 0.000 1.042 151 V CA 0.218 62.302 62.300 -0.359 0.000 0.872 151 V CB 1.514 33.040 31.823 -0.495 0.000 0.998 151 V HN 1.081 nan 8.190 nan 0.000 0.423 152 G N 2.280 110.536 108.800 -0.906 0.000 2.634 152 G HA2 0.707 4.667 3.960 0.000 0.000 0.309 152 G HA3 0.707 4.667 3.960 0.000 0.000 0.309 152 G C -1.354 173.222 174.900 -0.541 0.000 1.299 152 G CA -0.144 44.584 45.100 -0.619 0.000 0.798 152 G HN 0.827 nan 8.290 nan 0.000 0.490 153 S N -1.347 114.297 115.700 -0.093 0.000 2.546 153 S HA 0.432 4.902 4.470 0.000 0.000 0.272 153 S C 0.460 175.136 174.600 0.127 0.000 1.140 153 S CA -0.527 57.684 58.200 0.017 0.000 0.920 153 S CB 1.435 64.599 63.200 -0.060 0.000 1.083 153 S HN 0.494 nan 8.310 nan 0.000 0.476 154 I N 3.625 124.216 120.570 0.036 0.000 2.454 154 I HA -0.050 4.120 4.170 0.000 0.000 0.254 154 I C 1.845 178.042 176.117 0.134 0.000 1.156 154 I CA 1.612 62.888 61.300 -0.040 0.000 1.433 154 I CB -0.553 37.166 38.000 -0.469 0.000 1.082 154 I HN 0.782 nan 8.210 nan 0.000 0.432 155 H N -0.541 118.567 119.070 0.063 0.000 2.559 155 H HA -0.006 4.550 4.556 0.000 0.000 0.273 155 H C 0.602 175.998 175.328 0.113 0.000 1.000 155 H CA 0.405 56.503 56.048 0.083 0.000 1.195 155 H CB 0.155 29.939 29.762 0.036 0.000 1.368 155 H HN 0.306 nan 8.280 nan 0.000 0.592 156 D N 0.310 120.846 120.400 0.227 0.000 2.440 156 D HA 0.071 4.711 4.640 0.000 0.000 0.216 156 D C -0.024 176.380 176.300 0.174 0.000 1.150 156 D CA 0.220 54.319 54.000 0.166 0.000 0.832 156 D CB 0.721 41.589 40.800 0.114 0.000 0.992 156 D HN 0.456 nan 8.370 nan 0.000 0.502 157 Q N 0.480 120.432 119.800 0.253 0.000 2.365 157 Q HA 0.412 4.752 4.340 0.000 0.000 0.269 157 Q C -0.696 175.439 176.000 0.225 0.000 1.061 157 Q CA -0.865 55.084 55.803 0.243 0.000 0.816 157 Q CB 2.406 31.339 28.738 0.326 0.000 1.325 157 Q HN -0.207 nan 8.270 nan 0.000 0.446 158 Q N 3.646 123.486 119.800 0.066 0.000 2.322 158 Q HA 0.269 4.609 4.340 0.000 0.000 0.256 158 Q C -2.285 173.570 176.000 -0.243 0.000 0.960 158 Q CA -1.666 54.109 55.803 -0.046 0.000 0.934 158 Q CB 0.776 29.490 28.738 -0.039 0.000 1.200 158 Q HN 0.306 nan 8.270 nan 0.000 0.435 159 P HA 0.094 nan 4.420 nan 0.000 0.274 159 P C -0.880 176.124 177.300 -0.492 0.000 1.237 159 P CA -0.176 62.371 63.100 -0.920 0.000 0.793 159 P CB 1.022 31.603 31.700 -1.865 0.000 0.977 160 E N 0.220 120.185 120.200 -0.393 0.000 2.250 160 E HA 0.178 4.528 4.350 0.000 0.000 0.269 160 E C -0.282 176.191 176.600 -0.212 0.000 1.018 160 E CA -0.645 55.619 56.400 -0.228 0.000 0.873 160 E CB 0.846 30.461 29.700 -0.141 0.000 1.134 160 E HN 0.406 nan 8.360 nan 0.000 0.403 161 E N 1.926 122.037 120.200 -0.149 0.000 2.104 161 E HA -0.012 4.338 4.350 0.000 0.000 0.278 161 E C -0.928 175.622 176.600 -0.083 0.000 1.127 161 E CA -0.123 56.204 56.400 -0.121 0.000 0.897 161 E CB 0.226 29.867 29.700 -0.098 0.000 1.043 161 E HN 0.360 nan 8.360 nan 0.000 0.410 162 Y N 3.456 123.625 120.300 -0.218 0.000 2.802 162 Y HA -0.170 4.380 4.550 0.000 0.000 0.333 162 Y C 0.616 176.435 175.900 -0.135 0.000 1.244 162 Y CA 0.511 58.490 58.100 -0.201 0.000 1.558 162 Y CB -0.109 38.172 38.460 -0.298 0.000 1.233 162 Y HN 0.669 nan 8.280 nan 0.000 0.547 163 E N 3.464 123.306 120.200 -0.596 0.000 2.660 163 E HA -0.302 4.048 4.350 0.000 0.000 0.260 163 E C 1.087 177.568 176.600 -0.198 0.000 1.122 163 E CA 0.660 56.797 56.400 -0.438 0.000 0.755 163 E CB -1.588 27.789 29.700 -0.538 0.000 1.345 163 E HN 1.228 nan 8.360 nan 0.000 0.421 164 G N -0.487 108.224 108.800 -0.148 0.000 2.162 164 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 164 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 164 G C 0.273 175.133 174.900 -0.068 0.000 0.976 164 G CA 0.732 45.778 45.100 -0.090 0.000 0.655 164 G HN 0.291 nan 8.290 nan 0.000 0.533 165 M N 0.970 120.528 119.600 -0.069 0.000 2.249 165 M HA 0.370 4.850 4.480 0.000 0.000 0.351 165 M C 1.914 178.185 176.300 -0.047 0.000 1.180 165 M CA 0.445 55.721 55.300 -0.040 0.000 1.127 165 M CB 1.165 33.754 32.600 -0.018 0.000 1.546 165 M HN 0.300 nan 8.290 nan 0.000 0.461 166 T N -3.203 111.331 114.554 -0.034 0.000 3.067 166 T HA -0.043 4.307 4.350 0.000 0.000 0.261 166 T C 0.701 175.377 174.700 -0.039 0.000 1.110 166 T CA 0.948 63.024 62.100 -0.040 0.000 1.113 166 T CB -0.356 68.496 68.868 -0.026 0.000 0.917 166 T HN 0.756 nan 8.240 nan 0.000 0.499 167 D N 0.890 121.275 120.400 -0.025 0.000 2.340 167 D HA 0.239 4.879 4.640 0.000 0.000 0.217 167 D C -0.063 176.203 176.300 -0.056 0.000 1.081 167 D CA -0.351 53.642 54.000 -0.012 0.000 0.842 167 D CB -0.018 40.801 40.800 0.032 0.000 0.934 167 D HN 0.357 nan 8.370 nan 0.000 0.511 168 V N 0.936 120.771 119.914 -0.131 0.000 2.569 168 V HA 0.350 4.470 4.120 0.000 0.000 0.301 168 V C -0.567 175.359 176.094 -0.279 0.000 1.044 168 V CA -0.811 61.298 62.300 -0.319 0.000 0.874 168 V CB 2.057 33.635 31.823 -0.409 0.000 1.002 168 V HN 0.091 nan 8.190 nan 0.000 0.424 169 L N 5.210 126.233 121.223 -0.334 0.000 2.334 169 L HA 0.691 5.031 4.340 0.000 0.000 0.276 169 L C -0.850 175.787 176.870 -0.387 0.000 1.014 169 L CA -0.764 53.853 54.840 -0.371 0.000 0.815 169 L CB 1.970 43.756 42.059 -0.456 0.000 1.268 169 L HN 0.488 nan 8.230 nan 0.000 0.428 170 L N 2.611 123.604 121.223 -0.384 0.000 2.356 170 L HA 0.552 4.892 4.340 0.000 0.000 0.277 170 L C -1.371 175.360 176.870 -0.233 0.000 0.996 170 L CA -0.000 54.711 54.840 -0.214 0.000 0.822 170 L CB 1.540 43.559 42.059 -0.066 0.000 1.256 170 L HN 0.422 nan 8.230 nan 0.000 0.413 171 W N 3.665 124.904 121.300 -0.101 0.000 2.551 171 W HA 0.566 5.226 4.660 0.000 0.000 0.330 171 W C -0.613 175.829 176.519 -0.128 0.000 1.063 171 W CA -0.789 56.494 57.345 -0.105 0.000 1.222 171 W CB 2.377 31.757 29.460 -0.134 0.000 1.349 171 W HN 0.404 nan 8.180 nan 0.000 0.536 172 S N 3.107 118.827 115.700 0.033 0.000 2.659 172 S HA 0.298 4.768 4.470 0.000 0.000 0.312 172 S C 0.928 175.348 174.600 -0.301 0.000 1.114 172 S CA -0.642 57.419 58.200 -0.232 0.000 1.063 172 S CB 1.215 64.348 63.200 -0.112 0.000 0.996 172 S HN 0.328 nan 8.310 nan 0.000 0.478 173 L N 1.592 122.495 121.223 -0.533 0.000 2.240 173 L HA 0.130 4.470 4.340 0.000 0.000 0.211 173 L C -0.236 176.415 176.870 -0.365 0.000 1.106 173 L CA 0.899 55.391 54.840 -0.581 0.000 0.793 173 L CB -0.292 41.107 42.059 -1.100 0.000 0.927 173 L HN 0.379 nan 8.230 nan 0.000 0.446 174 L N -0.984 119.932 121.223 -0.511 0.000 2.330 174 L HA 0.504 4.844 4.340 0.000 0.000 0.271 174 L C -2.242 174.284 176.870 -0.573 0.000 1.013 174 L CA -2.010 52.431 54.840 -0.665 0.000 0.816 174 L CB 0.697 42.171 42.059 -0.974 0.000 1.287 174 L HN -0.317 nan 8.230 nan 0.000 0.435 175 P HA 0.088 nan 4.420 nan 0.000 0.268 175 P C -0.921 176.249 177.300 -0.216 0.000 1.205 175 P CA -0.106 62.835 63.100 -0.265 0.000 0.771 175 P CB 0.279 31.961 31.700 -0.029 0.000 0.858 176 K N 2.369 122.708 120.400 -0.102 0.000 2.502 176 K HA 0.198 4.518 4.320 0.000 0.000 0.244 176 K C 0.067 176.625 176.600 -0.069 0.000 1.249 176 K CA 0.075 56.303 56.287 -0.098 0.000 1.193 176 K CB -0.077 32.379 32.500 -0.074 0.000 1.674 176 K HN 0.388 nan 8.250 nan 0.000 0.302 177 E N -0.348 119.856 120.200 0.007 0.000 2.369 177 E HA 0.263 4.613 4.350 0.000 0.000 0.270 177 E C -0.268 176.314 176.600 -0.031 0.000 0.909 177 E CA -0.677 55.755 56.400 0.054 0.000 0.775 177 E CB 0.797 30.658 29.700 0.269 0.000 1.270 177 E HN 0.165 nan 8.360 nan 0.000 0.445 178 F N 0.643 120.576 119.950 -0.028 0.000 2.641 178 F HA -0.084 4.443 4.527 0.000 0.000 0.298 178 F C 1.369 177.051 175.800 -0.196 0.000 1.146 178 F CA 0.659 58.505 58.000 -0.256 0.000 1.464 178 F CB 0.253 38.814 39.000 -0.730 0.000 1.101 178 F HN 0.463 nan 8.300 nan 0.000 0.585 179 D N -0.371 120.102 120.400 0.121 0.000 2.264 179 D HA -0.098 4.542 4.640 0.000 0.000 0.208 179 D C 0.186 176.287 176.300 -0.332 0.000 0.966 179 D CA 1.026 55.009 54.000 -0.027 0.000 0.864 179 D CB -0.030 40.669 40.800 -0.169 0.000 0.933 179 D HN 0.126 nan 8.370 nan 0.000 0.499 180 F N 0.541 120.518 119.950 0.044 0.000 2.492 180 F HA 0.179 4.706 4.527 0.000 0.000 0.327 180 F C 1.103 176.934 175.800 0.052 0.000 1.079 180 F CA -1.097 56.914 58.000 0.018 0.000 0.967 180 F CB 1.348 40.227 39.000 -0.202 0.000 1.169 180 F HN -0.277 nan 8.300 nan 0.000 0.472 181 D N 1.563 122.137 120.400 0.288 0.000 2.501 181 D HA 0.201 4.841 4.640 0.000 0.000 0.226 181 D C -0.252 176.125 176.300 0.128 0.000 1.198 181 D CA 0.186 54.263 54.000 0.129 0.000 0.830 181 D CB 0.112 40.897 40.800 -0.024 0.000 1.014 181 D HN 0.648 nan 8.370 nan 0.000 0.496 182 M N -2.450 117.222 119.600 0.120 0.000 3.472 182 M HA 0.471 4.951 4.480 0.000 0.000 0.293 182 M C -2.043 174.202 176.300 -0.091 0.000 1.316 182 M CA -0.998 54.333 55.300 0.051 0.000 0.857 182 M CB 2.049 34.722 32.600 0.123 0.000 1.708 182 M HN -0.170 nan 8.290 nan 0.000 0.505 183 N N -0.567 118.026 118.700 -0.179 0.000 3.127 183 N HA 0.679 5.420 4.740 0.000 0.000 0.239 183 N C -2.098 173.120 175.510 -0.488 0.000 1.407 183 N CA -0.748 52.072 53.050 -0.383 0.000 0.891 183 N CB 2.018 40.296 38.487 -0.349 0.000 1.447 183 N HN 0.673 nan 8.380 nan 0.000 0.507 184 M N 2.110 121.275 119.600 -0.725 0.000 2.395 184 M HA 0.383 4.863 4.480 0.000 0.000 0.307 184 M C -1.435 174.278 176.300 -0.979 0.000 1.091 184 M CA -0.267 54.608 55.300 -0.708 0.000 0.919 184 M CB 1.287 33.555 32.600 -0.552 0.000 1.662 184 M HN 0.723 nan 8.290 nan 0.000 0.440 185 H N 1.450 120.025 119.070 -0.825 0.000 2.907 185 H HA 0.789 5.345 4.556 0.000 0.000 0.361 185 H C -1.250 173.709 175.328 -0.614 0.000 1.194 185 H CA -0.590 55.015 56.048 -0.737 0.000 1.152 185 H CB 1.942 31.163 29.762 -0.902 0.000 1.867 185 H HN 0.455 nan 8.280 nan 0.000 0.561 186 I N 1.391 121.862 120.570 -0.166 0.000 2.499 186 I HA 0.263 4.433 4.170 0.000 0.000 0.288 186 I C -1.160 174.968 176.117 0.018 0.000 1.048 186 I CA -0.127 61.086 61.300 -0.144 0.000 1.062 186 I CB 1.652 39.492 38.000 -0.266 0.000 1.238 186 I HN 0.258 nan 8.210 nan 0.000 0.426 187 L N 4.083 125.184 121.223 -0.203 0.000 2.346 187 L HA 0.727 5.067 4.340 0.000 0.000 0.274 187 L C -0.250 176.483 176.870 -0.229 0.000 1.007 187 L CA -0.505 54.121 54.840 -0.357 0.000 0.818 187 L CB 2.082 43.701 42.059 -0.733 0.000 1.284 187 L HN 0.579 nan 8.230 nan 0.000 0.424 188 S N 2.099 117.684 115.700 -0.192 0.000 2.672 188 S HA 0.694 5.164 4.470 0.000 0.000 0.291 188 S C -1.198 173.318 174.600 -0.140 0.000 1.145 188 S CA -0.440 57.771 58.200 0.019 0.000 1.013 188 S CB 0.554 63.892 63.200 0.230 0.000 1.017 188 S HN 0.284 nan 8.310 nan 0.000 0.487 189 F N 2.424 122.360 119.950 -0.025 0.000 2.480 189 F HA 0.535 5.062 4.527 0.000 0.000 0.329 189 F C 0.765 176.574 175.800 0.014 0.000 1.091 189 F CA -0.977 57.008 58.000 -0.024 0.000 0.972 189 F CB 1.072 40.053 39.000 -0.032 0.000 1.150 189 F HN 0.388 nan 8.300 nan 0.000 0.467 190 E N 2.254 122.569 120.200 0.193 0.000 2.373 190 E HA 0.246 4.596 4.350 0.000 0.000 0.263 190 E C -2.435 174.249 176.600 0.140 0.000 1.073 190 E CA -2.102 54.375 56.400 0.129 0.000 0.894 190 E CB 0.341 30.091 29.700 0.083 0.000 1.008 190 E HN 0.195 nan 8.360 nan 0.000 0.420 191 P HA -0.013 nan 4.420 nan 0.000 0.261 191 P C 0.662 178.007 177.300 0.076 0.000 1.183 191 P CA 1.269 64.414 63.100 0.076 0.000 0.761 191 P CB 0.320 32.050 31.700 0.049 0.000 0.785 192 G N 2.060 110.908 108.800 0.080 0.000 2.253 192 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 192 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 192 G C 0.544 175.550 174.900 0.175 0.000 0.998 192 G CA 0.045 45.196 45.100 0.085 0.000 0.621 192 G HN 0.839 nan 8.290 nan 0.000 0.524 193 A N -0.154 122.782 122.820 0.193 0.000 2.327 193 A HA 0.865 5.185 4.320 0.000 0.000 0.255 193 A C 0.832 178.600 177.584 0.306 0.000 1.099 193 A CA 1.366 53.551 52.037 0.246 0.000 0.801 193 A CB 0.602 19.754 19.000 0.253 0.000 1.062 193 A HN 2.270 nan 8.150 nan 0.000 0.496 194 S N -0.911 114.963 115.700 0.289 0.000 2.636 194 S HA 0.441 4.911 4.470 0.000 0.000 0.266 194 S C -0.728 173.986 174.600 0.189 0.000 1.147 194 S CA -0.940 57.357 58.200 0.163 0.000 0.815 194 S CB 0.223 63.323 63.200 -0.165 0.000 1.119 194 S HN 0.758 nan 8.310 nan 0.000 0.470 195 H N 0.140 119.308 119.070 0.164 0.000 2.836 195 H HA 0.336 4.892 4.556 0.000 0.000 0.368 195 H C 1.665 177.031 175.328 0.063 0.000 1.164 195 H CA 0.580 56.729 56.048 0.168 0.000 1.425 195 H CB 0.962 30.740 29.762 0.028 0.000 1.414 195 H HN 0.897 nan 8.280 nan 0.000 0.614 196 A N 2.871 125.797 122.820 0.177 0.000 2.014 196 A HA -0.049 4.271 4.320 0.000 0.000 0.218 196 A C 0.029 177.793 177.584 0.300 0.000 1.163 196 A CA 1.287 53.442 52.037 0.197 0.000 0.652 196 A CB -0.309 18.820 19.000 0.213 0.000 0.808 196 A HN 0.697 nan 8.150 nan 0.000 0.449 197 Y N -4.396 115.954 120.300 0.083 0.000 2.677 197 Y HA 0.635 5.185 4.550 0.000 0.000 0.334 197 Y C -0.954 174.949 175.900 0.005 0.000 1.196 197 Y CA -2.262 55.863 58.100 0.041 0.000 1.059 197 Y CB 0.260 38.736 38.460 0.026 0.000 1.315 197 Y HN -0.093 nan 8.280 nan 0.000 0.455 198 I N 2.971 123.588 120.570 0.079 0.000 2.452 198 I HA 0.160 4.331 4.170 0.000 0.000 0.287 198 I C -0.261 175.832 176.117 -0.039 0.000 1.079 198 I CA 0.182 61.432 61.300 -0.084 0.000 1.387 198 I CB 0.673 38.639 38.000 -0.057 0.000 1.404 198 I HN 0.595 nan 8.210 nan 0.000 0.522 199 E N 3.823 123.900 120.200 -0.204 0.000 2.242 199 E HA 0.391 4.741 4.350 0.000 0.000 0.275 199 E C -0.372 176.113 176.600 -0.192 0.000 1.002 199 E CA -0.532 55.790 56.400 -0.131 0.000 0.841 199 E CB 1.805 31.421 29.700 -0.140 0.000 1.109 199 E HN 0.398 nan 8.360 nan 0.000 0.394 200 T N 2.687 117.176 114.554 -0.108 0.000 3.078 200 T HA 0.330 4.680 4.350 0.000 0.000 0.328 200 T C -1.807 172.871 174.700 -0.037 0.000 0.987 200 T CA -0.788 61.235 62.100 -0.128 0.000 1.049 200 T CB -0.066 68.810 68.868 0.014 0.000 1.011 200 T HN 0.620 nan 8.240 nan 0.000 0.463 201 H N 1.074 120.118 119.070 -0.044 0.000 2.980 201 H HA 0.628 5.184 4.556 0.000 0.000 0.367 201 H C 0.846 175.859 175.328 -0.525 0.000 1.206 201 H CA -0.865 55.096 56.048 -0.145 0.000 1.126 201 H CB 0.805 30.509 29.762 -0.097 0.000 1.838 201 H HN 0.085 nan 8.280 nan 0.000 0.552 202 V N 0.306 119.957 119.914 -0.438 0.000 2.490 202 V HA -0.143 3.977 4.120 0.000 0.000 0.250 202 V C 0.173 176.072 176.094 -0.325 0.000 1.061 202 V CA 1.635 63.462 62.300 -0.789 0.000 1.064 202 V CB -0.688 30.928 31.823 -0.346 0.000 0.670 202 V HN 0.853 nan 8.190 nan 0.000 0.461 203 Q N 1.274 121.019 119.800 -0.092 0.000 2.392 203 Q HA 0.273 4.613 4.340 0.000 0.000 0.262 203 Q C -0.014 175.930 176.000 -0.092 0.000 1.003 203 Q CA 0.593 56.349 55.803 -0.078 0.000 0.888 203 Q CB 0.407 29.040 28.738 -0.176 0.000 1.260 203 Q HN 0.624 nan 8.270 nan 0.000 0.435 204 E N 0.710 120.906 120.200 -0.008 0.000 2.254 204 E HA 0.434 4.784 4.350 0.000 0.000 0.261 204 E C -0.844 175.813 176.600 0.094 0.000 1.051 204 E CA -0.632 55.802 56.400 0.057 0.000 0.902 204 E CB 1.046 30.991 29.700 0.409 0.000 1.168 204 E HN 0.518 nan 8.360 nan 0.000 0.423 205 H N -1.137 118.090 119.070 0.263 0.000 2.894 205 H HA 0.479 5.035 4.556 0.000 0.000 0.367 205 H C -0.855 174.705 175.328 0.386 0.000 1.144 205 H CA -1.136 55.068 56.048 0.260 0.000 1.180 205 H CB 2.081 31.920 29.762 0.128 0.000 1.758 205 H HN 0.589 nan 8.280 nan 0.000 0.541 206 G N 1.248 110.358 108.800 0.517 0.000 2.660 206 G HA2 0.580 4.540 3.960 0.000 0.000 0.305 206 G HA3 0.580 4.540 3.960 0.000 0.000 0.305 206 G C -0.997 174.132 174.900 0.382 0.000 1.329 206 G CA -0.392 45.092 45.100 0.640 0.000 1.000 206 G HN 0.680 nan 8.290 nan 0.000 0.514 207 A N 2.330 125.152 122.820 0.003 0.000 2.342 207 A HA 0.761 5.081 4.320 0.000 0.000 0.323 207 A C -1.757 175.766 177.584 -0.102 0.000 1.125 207 A CA -0.750 51.267 52.037 -0.033 0.000 0.785 207 A CB 1.554 20.432 19.000 -0.204 0.000 1.221 207 A HN 0.816 nan 8.150 nan 0.000 0.463 208 Y N 3.098 123.289 120.300 -0.181 0.000 2.326 208 Y HA 0.509 5.059 4.550 0.000 0.000 0.329 208 Y C -0.702 175.163 175.900 -0.058 0.000 0.973 208 Y CA -0.869 57.152 58.100 -0.131 0.000 1.162 208 Y CB 1.266 39.495 38.460 -0.385 0.000 1.147 208 Y HN 0.597 nan 8.280 nan 0.000 0.456 209 L N 8.070 129.025 121.223 -0.446 0.000 2.361 209 L HA 0.222 4.562 4.340 0.000 0.000 0.278 209 L C 1.151 177.879 176.870 -0.238 0.000 1.113 209 L CA 0.073 54.783 54.840 -0.217 0.000 0.849 209 L CB 0.781 42.721 42.059 -0.199 0.000 1.155 209 L HN 0.818 nan 8.230 nan 0.000 0.452 210 I N -0.857 119.708 120.570 -0.009 0.000 4.139 210 I HA 0.264 4.434 4.170 0.000 0.000 0.335 210 I C 0.556 176.704 176.117 0.051 0.000 1.327 210 I CA 0.065 61.401 61.300 0.059 0.000 1.112 210 I CB 0.965 39.050 38.000 0.141 0.000 1.058 210 I HN 0.519 nan 8.210 nan 0.000 0.396 211 S N 0.329 116.057 115.700 0.046 0.000 2.537 211 S HA 0.660 5.130 4.470 0.000 0.000 0.271 211 S C -0.046 174.589 174.600 0.059 0.000 1.148 211 S CA 0.299 58.531 58.200 0.052 0.000 0.868 211 S CB 1.211 64.449 63.200 0.064 0.000 1.115 211 S HN 1.050 nan 8.310 nan 0.000 0.461 212 G N 3.147 111.975 108.800 0.047 0.000 2.601 212 G HA2 -0.137 3.823 3.960 0.000 0.000 0.252 212 G HA3 -0.137 3.823 3.960 0.000 0.000 0.252 212 G C -0.840 174.080 174.900 0.033 0.000 1.294 212 G CA 0.406 45.534 45.100 0.047 0.000 0.912 212 G HN 1.018 nan 8.290 nan 0.000 0.574 213 Q N -1.235 118.586 119.800 0.034 0.000 2.553 213 Q HA 0.693 5.033 4.340 0.000 0.000 0.293 213 Q C 0.001 176.013 176.000 0.019 0.000 1.038 213 Q CA -0.544 55.274 55.803 0.025 0.000 0.777 213 Q CB 2.281 31.034 28.738 0.025 0.000 1.487 213 Q HN 1.717 nan 8.270 nan 0.000 0.426 214 G N 0.311 109.128 108.800 0.028 0.000 2.559 214 G HA2 0.574 4.534 3.960 0.000 0.000 0.291 214 G HA3 0.574 4.534 3.960 0.000 0.000 0.291 214 G C -1.671 173.283 174.900 0.089 0.000 1.424 214 G CA -0.663 44.449 45.100 0.021 0.000 0.786 214 G HN 0.215 nan 8.290 nan 0.000 0.485 215 M N 1.125 120.805 119.600 0.133 0.000 2.072 215 M HA 0.377 4.857 4.480 0.000 0.000 0.331 215 M C -1.616 174.894 176.300 0.350 0.000 1.004 215 M CA -0.855 54.605 55.300 0.265 0.000 0.952 215 M CB 0.972 33.720 32.600 0.247 0.000 1.511 215 M HN 0.558 nan 8.290 nan 0.000 0.422 216 Y N 2.984 123.407 120.300 0.205 0.000 2.328 216 Y HA 0.289 4.839 4.550 0.000 0.000 0.337 216 Y C 0.565 176.363 175.900 -0.169 0.000 1.008 216 Y CA -0.356 57.744 58.100 -0.000 0.000 1.129 216 Y CB 0.923 39.301 38.460 -0.136 0.000 1.185 216 Y HN 0.570 nan 8.280 nan 0.000 0.476 217 N N 6.190 124.583 118.700 -0.512 0.000 2.408 217 N HA 0.164 4.905 4.740 0.000 0.000 0.257 217 N C -1.878 173.344 175.510 -0.480 0.000 1.064 217 N CA -0.008 52.413 53.050 -1.047 0.000 0.952 217 N CB 0.500 37.911 38.487 -1.794 0.000 1.093 217 N HN 0.531 nan 8.380 nan 0.000 0.490 218 L N 3.517 124.460 121.223 -0.466 0.000 2.372 218 L HA 0.256 4.596 4.340 0.000 0.000 0.273 218 L C 0.305 176.766 176.870 -0.682 0.000 0.989 218 L CA -0.185 54.260 54.840 -0.658 0.000 0.841 218 L CB 0.786 42.191 42.059 -1.090 0.000 1.225 218 L HN 0.621 nan 8.230 nan 0.000 0.414 219 D N 2.770 122.907 120.400 -0.439 0.000 2.800 219 D HA -0.268 4.372 4.640 0.000 0.000 0.232 219 D C 0.619 176.811 176.300 -0.180 0.000 1.137 219 D CA 1.209 55.084 54.000 -0.208 0.000 0.718 219 D CB -0.887 39.911 40.800 -0.005 0.000 1.084 219 D HN 0.939 nan 8.370 nan 0.000 0.432 220 N N -1.298 117.229 118.700 -0.287 0.000 2.747 220 N HA -0.270 4.470 4.740 0.000 0.000 0.249 220 N C -0.877 174.497 175.510 -0.228 0.000 1.107 220 N CA 1.055 53.945 53.050 -0.267 0.000 0.707 220 N CB -0.290 38.131 38.487 -0.109 0.000 1.054 220 N HN 0.407 nan 8.380 nan 0.000 0.555 221 E N 0.132 120.151 120.200 -0.301 0.000 2.218 221 E HA 0.403 4.753 4.350 0.000 0.000 0.263 221 E C -1.446 174.936 176.600 -0.363 0.000 0.879 221 E CA -0.551 55.712 56.400 -0.228 0.000 0.762 221 E CB 0.677 30.320 29.700 -0.096 0.000 1.166 221 E HN 0.190 nan 8.360 nan 0.000 0.415 222 W N 4.654 125.784 121.300 -0.284 0.000 2.338 222 W HA 0.440 5.100 4.660 0.000 0.000 0.307 222 W C -0.649 175.678 176.519 -0.319 0.000 1.167 222 W CA -0.252 56.986 57.345 -0.178 0.000 1.208 222 W CB 0.709 30.119 29.460 -0.083 0.000 1.228 222 W HN 0.424 nan 8.180 nan 0.000 0.499 223 Y N 3.064 123.493 120.300 0.215 0.000 2.425 223 Y HA 0.414 4.964 4.550 0.000 0.000 0.344 223 Y C -2.152 173.829 175.900 0.136 0.000 0.969 223 Y CA -3.257 54.928 58.100 0.140 0.000 1.052 223 Y CB 1.466 39.971 38.460 0.075 0.000 1.215 223 Y HN 0.143 nan 8.280 nan 0.000 0.451 224 P HA 0.220 nan 4.420 nan 0.000 0.276 224 P C -1.086 176.299 177.300 0.142 0.000 1.235 224 P CA -0.192 63.005 63.100 0.162 0.000 0.772 224 P CB 0.828 32.594 31.700 0.110 0.000 0.871 225 V N 0.559 120.535 119.914 0.102 0.000 3.102 225 V HA 0.867 4.987 4.120 0.000 0.000 0.312 225 V C -0.620 175.485 176.094 0.017 0.000 1.135 225 V CA -1.112 61.214 62.300 0.043 0.000 1.022 225 V CB 2.317 34.145 31.823 0.009 0.000 1.056 225 V HN 0.655 nan 8.190 nan 0.000 0.436 226 E N 0.468 120.657 120.200 -0.018 0.000 2.445 226 E HA 0.409 4.760 4.350 0.000 0.000 0.279 226 E C -1.196 175.363 176.600 -0.070 0.000 1.018 226 E CA -1.196 55.191 56.400 -0.022 0.000 0.816 226 E CB 1.974 31.673 29.700 -0.002 0.000 1.356 226 E HN 0.743 nan 8.360 nan 0.000 0.462 227 K N 0.139 120.504 120.400 -0.059 0.000 2.511 227 K HA 0.065 4.386 4.320 0.000 0.000 0.280 227 K C 0.616 177.131 176.600 -0.142 0.000 1.008 227 K CA 1.826 58.052 56.287 -0.102 0.000 1.050 227 K CB -0.105 32.372 32.500 -0.039 0.000 0.889 227 K HN 0.888 nan 8.250 nan 0.000 0.484 228 G N 3.338 111.959 108.800 -0.299 0.000 2.232 228 G HA2 -0.185 3.775 3.960 0.000 0.000 0.226 228 G HA3 -0.185 3.775 3.960 0.000 0.000 0.226 228 G C -0.414 174.379 174.900 -0.179 0.000 0.996 228 G CA 0.056 45.031 45.100 -0.209 0.000 0.626 228 G HN 0.688 nan 8.290 nan 0.000 0.509 229 D N -0.009 120.245 120.400 -0.242 0.000 2.304 229 D HA 0.543 5.183 4.640 0.000 0.000 0.250 229 D C -0.338 175.872 176.300 -0.150 0.000 1.107 229 D CA -0.062 53.866 54.000 -0.119 0.000 0.885 229 D CB 1.050 41.777 40.800 -0.123 0.000 1.192 229 D HN 0.241 nan 8.370 nan 0.000 0.436 230 Y N 2.169 122.457 120.300 -0.020 0.000 2.360 230 Y HA 0.517 5.067 4.550 0.000 0.000 0.337 230 Y C -0.833 175.081 175.900 0.023 0.000 1.039 230 Y CA -0.725 57.440 58.100 0.108 0.000 1.109 230 Y CB 0.697 39.338 38.460 0.301 0.000 1.201 230 Y HN 0.254 nan 8.280 nan 0.000 0.458 231 I N 7.849 127.946 120.570 -0.790 0.000 2.447 231 I HA 0.270 4.440 4.170 0.000 0.000 0.287 231 I C -1.329 174.403 176.117 -0.642 0.000 1.023 231 I CA -0.774 60.152 61.300 -0.623 0.000 1.083 231 I CB 1.641 39.246 38.000 -0.657 0.000 1.245 231 I HN 0.608 nan 8.210 nan 0.000 0.434 232 F N 7.553 127.260 119.950 -0.405 0.000 2.415 232 F HA 0.643 5.170 4.527 0.000 0.000 0.348 232 F C -0.695 175.083 175.800 -0.035 0.000 1.119 232 F CA -0.626 57.310 58.000 -0.106 0.000 1.069 232 F CB 1.163 40.232 39.000 0.115 0.000 1.124 232 F HN 0.329 nan 8.300 nan 0.000 0.472 233 M N 6.815 125.962 119.600 -0.754 0.000 2.046 233 M HA 0.242 4.722 4.480 0.000 0.000 0.309 233 M C -0.131 175.608 176.300 -0.935 0.000 0.935 233 M CA -0.703 54.184 55.300 -0.689 0.000 0.915 233 M CB 1.759 34.172 32.600 -0.312 0.000 1.474 233 M HN 0.711 nan 8.290 nan 0.000 0.415 234 S N 2.364 117.474 115.700 -0.983 0.000 2.608 234 S HA 0.638 5.108 4.470 0.000 0.000 0.261 234 S C 0.536 175.005 174.600 -0.219 0.000 1.314 234 S CA -0.832 57.071 58.200 -0.496 0.000 0.992 234 S CB 0.904 64.022 63.200 -0.136 0.000 0.935 234 S HN 0.758 nan 8.310 nan 0.000 0.564 235 A N 0.978 123.755 122.820 -0.072 0.000 2.565 235 A HA 0.371 4.691 4.320 0.000 0.000 0.237 235 A C 0.248 177.780 177.584 -0.088 0.000 1.053 235 A CA 0.271 52.205 52.037 -0.171 0.000 0.755 235 A CB -1.292 17.637 19.000 -0.119 0.000 0.980 235 A HN 1.445 nan 8.150 nan 0.000 0.506 236 Y N -1.259 118.969 120.300 -0.120 0.000 4.784 236 Y HA -0.296 4.254 4.550 0.000 0.000 0.278 236 Y C 1.052 176.839 175.900 -0.188 0.000 0.980 236 Y CA 0.854 58.866 58.100 -0.147 0.000 1.845 236 Y CB -2.811 35.610 38.460 -0.065 0.000 1.177 236 Y HN 1.136 nan 8.280 nan 0.000 0.460 237 V N -0.131 119.729 119.914 -0.091 0.000 2.540 237 V HA 0.278 4.398 4.120 0.000 0.000 0.297 237 V C -1.931 174.042 176.094 -0.201 0.000 1.024 237 V CA -1.907 60.323 62.300 -0.116 0.000 1.105 237 V CB 0.673 32.419 31.823 -0.129 0.000 0.938 237 V HN -0.098 nan 8.190 nan 0.000 0.482 238 P HA 0.200 nan 4.420 nan 0.000 0.265 238 P C -0.613 176.519 177.300 -0.280 0.000 1.193 238 P CA 0.398 63.376 63.100 -0.203 0.000 0.765 238 P CB 0.217 31.817 31.700 -0.167 0.000 0.823 239 Q N 1.923 121.544 119.800 -0.300 0.000 2.426 239 Q HA 0.856 5.196 4.340 0.000 0.000 0.278 239 Q C -1.881 173.863 176.000 -0.428 0.000 1.007 239 Q CA -1.266 54.353 55.803 -0.305 0.000 0.850 239 Q CB 2.352 30.968 28.738 -0.203 0.000 1.427 239 Q HN 0.403 nan 8.270 nan 0.000 0.391 240 A N 0.443 122.929 122.820 -0.556 0.000 2.522 240 A HA 0.898 5.218 4.320 0.000 0.000 0.294 240 A C -1.952 175.145 177.584 -0.811 0.000 1.001 240 A CA -0.171 51.419 52.037 -0.746 0.000 0.642 240 A CB 0.935 19.670 19.000 -0.441 0.000 1.326 240 A HN 1.516 nan 8.150 nan 0.000 0.435 241 A N -0.386 122.153 122.820 -0.470 0.000 2.606 241 A HA 0.795 5.115 4.320 0.000 0.000 0.293 241 A C -2.052 175.309 177.584 -0.372 0.000 1.082 241 A CA -0.432 51.270 52.037 -0.557 0.000 0.685 241 A CB 0.954 19.260 19.000 -1.157 0.000 1.284 241 A HN 1.402 nan 8.150 nan 0.000 0.408 242 Y N 0.549 120.792 120.300 -0.095 0.000 2.335 242 Y HA 0.591 5.141 4.550 0.000 0.000 0.338 242 Y C 0.773 176.555 175.900 -0.198 0.000 0.977 242 Y CA -0.128 57.908 58.100 -0.106 0.000 1.114 242 Y CB 1.995 40.415 38.460 -0.068 0.000 1.182 242 Y HN 0.937 nan 8.280 nan 0.000 0.463 243 A N 3.182 125.966 122.820 -0.061 0.000 2.401 243 A HA 0.618 4.938 4.320 0.000 0.000 0.259 243 A C -0.627 176.970 177.584 0.023 0.000 1.103 243 A CA -0.256 51.736 52.037 -0.074 0.000 0.789 243 A CB 0.354 19.363 19.000 0.014 0.000 1.035 243 A HN 0.588 nan 8.150 nan 0.000 0.491 244 V N 1.110 121.033 119.914 0.014 0.000 3.040 244 V HA 0.833 4.953 4.120 0.000 0.000 0.312 244 V C 0.502 176.607 176.094 0.018 0.000 1.115 244 V CA 0.752 63.060 62.300 0.013 0.000 0.998 244 V CB 1.989 33.817 31.823 0.009 0.000 1.042 244 V HN 2.341 nan 8.190 nan 0.000 0.433 245 G N 3.305 112.112 108.800 0.011 0.000 2.699 245 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 245 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 245 G C -0.371 174.541 174.900 0.021 0.000 1.301 245 G CA 0.051 45.160 45.100 0.015 0.000 0.816 245 G HN 0.803 nan 8.290 nan 0.000 0.595 246 R N -0.286 120.226 120.500 0.020 0.000 2.566 246 R HA 0.181 4.521 4.340 0.000 0.000 0.388 246 R C 1.172 177.486 176.300 0.025 0.000 0.989 246 R CA -0.123 55.990 56.100 0.023 0.000 1.164 246 R CB 0.598 30.907 30.300 0.015 0.000 1.459 246 R HN 0.462 nan 8.270 nan 0.000 0.553 247 E N 1.489 121.704 120.200 0.025 0.000 2.250 247 E HA -0.017 4.333 4.350 0.000 0.000 0.192 247 E C 0.256 176.875 176.600 0.032 0.000 0.986 247 E CA 0.942 57.358 56.400 0.025 0.000 0.849 247 E CB 0.416 30.129 29.700 0.023 0.000 0.797 247 E HN 0.512 nan 8.360 nan 0.000 0.482 248 E N -0.026 120.197 120.200 0.039 0.000 2.423 248 E HA 0.407 4.757 4.350 0.000 0.000 0.280 248 E C -2.861 173.777 176.600 0.063 0.000 1.030 248 E CA -1.951 54.478 56.400 0.048 0.000 0.812 248 E CB 1.667 31.394 29.700 0.045 0.000 1.313 248 E HN -0.245 nan 8.360 nan 0.000 0.456 249 P HA 0.141 nan 4.420 nan 0.000 0.276 249 P C -0.377 176.999 177.300 0.126 0.000 1.244 249 P CA -0.623 62.543 63.100 0.111 0.000 0.801 249 P CB 1.018 32.791 31.700 0.120 0.000 1.006 250 L N 3.016 124.341 121.223 0.169 0.000 2.313 250 L HA 0.322 4.662 4.340 0.000 0.000 0.282 250 L C -0.256 176.778 176.870 0.274 0.000 1.092 250 L CA -0.053 54.895 54.840 0.181 0.000 0.831 250 L CB -0.227 41.891 42.059 0.098 0.000 1.159 250 L HN 0.417 nan 8.230 nan 0.000 0.442 251 M N 6.535 126.267 119.600 0.220 0.000 2.386 251 M HA 0.398 4.878 4.480 0.000 0.000 0.293 251 M C -1.681 174.745 176.300 0.209 0.000 1.120 251 M CA -0.610 54.785 55.300 0.159 0.000 0.909 251 M CB 2.396 35.037 32.600 0.070 0.000 1.661 251 M HN 0.452 nan 8.290 nan 0.000 0.452 252 Y N -0.191 120.145 120.300 0.061 0.000 2.544 252 Y HA 0.815 5.365 4.550 0.000 0.000 0.342 252 Y C -1.516 174.384 175.900 -0.001 0.000 1.062 252 Y CA -1.400 56.702 58.100 0.002 0.000 1.023 252 Y CB 0.699 39.158 38.460 -0.002 0.000 1.308 252 Y HN 0.331 nan 8.280 nan 0.000 0.457 253 V N 4.110 124.040 119.914 0.026 0.000 2.481 253 V HA 0.524 4.644 4.120 0.000 0.000 0.286 253 V C -0.904 175.213 176.094 0.040 0.000 1.042 253 V CA -0.577 61.615 62.300 -0.179 0.000 0.928 253 V CB 0.693 32.223 31.823 -0.488 0.000 0.986 253 V HN 0.849 nan 8.190 nan 0.000 0.462 254 Y N 1.764 122.001 120.300 -0.104 0.000 2.571 254 Y HA 0.793 5.343 4.550 0.000 0.000 0.341 254 Y C -0.234 175.627 175.900 -0.064 0.000 1.076 254 Y CA -1.083 57.001 58.100 -0.028 0.000 1.029 254 Y CB 1.231 39.696 38.460 0.008 0.000 1.308 254 Y HN 0.605 nan 8.280 nan 0.000 0.461 255 S N 1.817 117.522 115.700 0.009 0.000 2.745 255 S HA 0.909 5.380 4.470 0.000 0.000 0.292 255 S C -1.022 173.640 174.600 0.103 0.000 1.133 255 S CA -0.571 57.502 58.200 -0.213 0.000 0.998 255 S CB 1.923 64.766 63.200 -0.595 0.000 1.087 255 S HN 1.109 nan 8.310 nan 0.000 0.551 256 K N -0.358 120.067 120.400 0.042 0.000 2.589 256 K HA 0.291 4.612 4.320 0.000 0.000 0.265 256 K C -2.059 174.613 176.600 0.120 0.000 0.935 256 K CA -0.788 55.634 56.287 0.224 0.000 0.850 256 K CB 0.878 33.600 32.500 0.371 0.000 1.372 256 K HN 0.672 nan 8.250 nan 0.000 0.420 257 D N 1.776 122.266 120.400 0.150 0.000 2.313 257 D HA 0.596 5.236 4.640 0.000 0.000 0.247 257 D C -0.303 176.040 176.300 0.071 0.000 1.094 257 D CA -0.480 53.600 54.000 0.133 0.000 0.925 257 D CB 1.694 42.590 40.800 0.160 0.000 1.188 257 D HN 0.787 nan 8.370 nan 0.000 0.430 258 A N 1.140 123.990 122.820 0.051 0.000 2.566 258 A HA 0.451 4.771 4.320 0.000 0.000 0.290 258 A C -0.389 177.196 177.584 0.002 0.000 1.071 258 A CA -0.818 51.225 52.037 0.011 0.000 0.658 258 A CB 0.634 19.628 19.000 -0.012 0.000 1.285 258 A HN 0.548 nan 8.150 nan 0.000 0.427 259 N N -0.729 117.950 118.700 -0.034 0.000 2.708 259 N HA -0.148 4.592 4.740 0.000 0.000 0.251 259 N C -0.085 175.524 175.510 0.165 0.000 1.123 259 N CA 1.824 54.859 53.050 -0.025 0.000 0.739 259 N CB -0.908 37.451 38.487 -0.212 0.000 1.113 259 N HN 0.680 nan 8.380 nan 0.000 0.561 260 R N 0.163 120.728 120.500 0.108 0.000 2.869 260 R HA 0.478 4.818 4.340 0.000 0.000 0.263 260 R C -0.053 176.293 176.300 0.077 0.000 1.066 260 R CA -0.579 55.576 56.100 0.091 0.000 0.960 260 R CB 1.273 31.594 30.300 0.034 0.000 1.221 260 R HN 0.122 nan 8.270 nan 0.000 0.474 261 E N 1.270 121.505 120.200 0.058 0.000 2.221 261 E HA 0.423 4.773 4.350 0.000 0.000 0.268 261 E C -2.232 174.396 176.600 0.047 0.000 0.933 261 E CA -1.866 54.567 56.400 0.055 0.000 0.809 261 E CB 1.397 31.126 29.700 0.048 0.000 1.190 261 E HN 0.170 nan 8.360 nan 0.000 0.406 262 P HA 0.013 nan 4.420 nan 0.000 0.268 262 P C -0.766 176.562 177.300 0.046 0.000 1.205 262 P CA 0.074 63.209 63.100 0.058 0.000 0.771 262 P CB 0.546 32.292 31.700 0.077 0.000 0.858 263 E N 2.605 122.829 120.200 0.041 0.000 2.242 263 E HA 0.352 4.702 4.350 0.000 0.000 0.275 263 E C -0.812 175.808 176.600 0.034 0.000 1.002 263 E CA -0.389 56.030 56.400 0.032 0.000 0.841 263 E CB 0.390 30.105 29.700 0.025 0.000 1.109 263 E HN 0.143 nan 8.360 nan 0.000 0.394 264 L N 0.000 121.240 121.223 0.029 0.000 2.949 264 L HA 0.000 4.340 4.340 0.000 0.000 0.249 264 L CA 0.000 54.856 54.840 0.027 0.000 0.813 264 L CB 0.000 42.074 42.059 0.025 0.000 0.961 264 L HN 0.000 nan 8.230 nan 0.000 0.502