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 1s5h_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL SCKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYCARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGCLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTC DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.995 176.000 -0.009 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 1 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 2 V N 3.460 123.371 119.914 -0.005 0.000 2.644 2 V HA -0.187 3.933 4.120 0.000 0.000 0.303 2 V C 1.635 177.724 176.094 -0.008 0.000 1.058 2 V CA 1.215 63.516 62.300 0.001 0.000 1.228 2 V CB -0.459 31.364 31.823 -0.001 0.000 0.861 2 V HN 0.749 nan 8.190 nan 0.000 0.484 3 Q N 3.549 123.350 119.800 0.001 0.000 2.187 3 Q HA 0.072 4.412 4.340 0.000 0.000 0.199 3 Q C -0.410 175.574 176.000 -0.027 0.000 0.957 3 Q CA 0.670 56.467 55.803 -0.011 0.000 0.857 3 Q CB 0.196 28.940 28.738 0.010 0.000 0.929 3 Q HN 0.517 nan 8.270 nan 0.000 0.453 4 L N 0.881 122.092 121.223 -0.020 0.000 2.372 4 L HA 0.349 4.689 4.340 0.000 0.000 0.274 4 L C -0.372 176.478 176.870 -0.033 0.000 0.988 4 L CA -0.250 54.562 54.840 -0.046 0.000 0.833 4 L CB 1.294 43.313 42.059 -0.066 0.000 1.236 4 L HN -0.042 nan 8.230 nan 0.000 0.410 5 Q N 3.039 122.811 119.800 -0.046 0.000 2.325 5 Q HA 0.754 5.095 4.340 0.000 0.000 0.262 5 Q C -0.717 175.262 176.000 -0.035 0.000 0.968 5 Q CA -0.700 55.084 55.803 -0.032 0.000 0.877 5 Q CB 1.483 30.202 28.738 -0.032 0.000 1.253 5 Q HN 0.678 nan 8.270 nan 0.000 0.448 6 Q N 1.705 121.495 119.800 -0.015 0.000 2.377 6 Q HA 0.553 4.893 4.340 0.000 0.000 0.271 6 Q C -2.357 173.643 176.000 0.000 0.000 1.077 6 Q CA -2.005 53.798 55.803 0.000 0.000 0.820 6 Q CB 2.191 30.940 28.738 0.018 0.000 1.347 6 Q HN 0.558 nan 8.270 nan 0.000 0.444 7 P HA 0.018 nan 4.420 nan 0.000 0.271 7 P C 0.495 177.783 177.300 -0.019 0.000 1.218 7 P CA 0.034 63.129 63.100 -0.010 0.000 0.780 7 P CB 0.647 32.345 31.700 -0.003 0.000 0.901 8 G N 0.968 109.744 108.800 -0.041 0.000 2.408 8 G HA2 0.200 4.160 3.960 0.000 0.000 0.217 8 G HA3 0.200 4.160 3.960 0.000 0.000 0.217 8 G C 0.339 175.198 174.900 -0.068 0.000 1.150 8 G CA 0.969 46.034 45.100 -0.058 0.000 0.776 8 G HN 0.799 nan 8.290 nan 0.000 0.542 9 A N -1.437 121.339 122.820 -0.073 0.000 2.602 9 A HA 0.743 5.063 4.320 0.000 0.000 0.290 9 A C -1.701 175.849 177.584 -0.056 0.000 1.114 9 A CA -0.604 51.389 52.037 -0.075 0.000 0.683 9 A CB 1.591 20.516 19.000 -0.126 0.000 1.281 9 A HN -0.015 nan 8.150 nan 0.000 0.416 10 E N 0.168 120.343 120.200 -0.041 0.000 2.307 10 E HA 0.381 4.731 4.350 0.000 0.000 0.280 10 E C -2.006 174.586 176.600 -0.013 0.000 0.900 10 E CA -0.486 55.899 56.400 -0.025 0.000 0.790 10 E CB 1.988 31.678 29.700 -0.017 0.000 1.261 10 E HN 0.570 nan 8.360 nan 0.000 0.405 11 L N 3.075 124.298 121.223 0.001 0.000 2.289 11 L HA 0.543 4.883 4.340 0.000 0.000 0.285 11 L C -1.140 175.758 176.870 0.045 0.000 1.049 11 L CA -0.546 54.317 54.840 0.037 0.000 0.804 11 L CB 1.454 43.561 42.059 0.080 0.000 1.195 11 L HN 0.282 nan 8.230 nan 0.000 0.428 12 V N 4.619 124.567 119.914 0.057 0.000 2.760 12 V HA 0.455 4.575 4.120 0.000 0.000 0.309 12 V C -0.327 175.803 176.094 0.059 0.000 1.077 12 V CA -1.073 61.252 62.300 0.042 0.000 0.910 12 V CB 1.946 33.780 31.823 0.019 0.000 1.008 12 V HN 0.663 nan 8.190 nan 0.000 0.424 13 K N 4.947 125.374 120.400 0.046 0.000 2.218 13 K HA 0.360 4.680 4.320 0.000 0.000 0.276 13 K C -2.468 174.152 176.600 0.033 0.000 1.022 13 K CA -1.528 54.786 56.287 0.045 0.000 0.946 13 K CB 0.865 33.384 32.500 0.032 0.000 1.000 13 K HN 0.417 nan 8.250 nan 0.000 0.468 14 P HA -0.127 nan 4.420 nan 0.000 0.262 14 P C 0.600 177.908 177.300 0.014 0.000 1.182 14 P CA 0.867 63.983 63.100 0.027 0.000 0.761 14 P CB 0.694 32.410 31.700 0.028 0.000 0.795 15 G N 1.827 110.632 108.800 0.008 0.000 2.284 15 G HA2 -0.198 3.762 3.960 0.000 0.000 0.230 15 G HA3 -0.198 3.762 3.960 0.000 0.000 0.230 15 G C 0.442 175.338 174.900 -0.007 0.000 1.021 15 G CA 0.187 45.287 45.100 -0.000 0.000 0.619 15 G HN 0.873 nan 8.290 nan 0.000 0.510 16 A N -0.025 122.792 122.820 -0.004 0.000 2.267 16 A HA 0.823 5.143 4.320 0.000 0.000 0.271 16 A C 0.648 178.218 177.584 -0.023 0.000 1.131 16 A CA 1.121 53.152 52.037 -0.011 0.000 0.818 16 A CB 0.622 19.620 19.000 -0.003 0.000 1.118 16 A HN 1.210 nan 8.150 nan 0.000 0.501 17 S N -2.081 113.600 115.700 -0.033 0.000 2.599 17 S HA 0.679 5.149 4.470 0.000 0.000 0.294 17 S C -0.983 173.585 174.600 -0.054 0.000 1.094 17 S CA -0.466 57.703 58.200 -0.052 0.000 0.931 17 S CB 1.701 64.865 63.200 -0.059 0.000 1.093 17 S HN 1.344 nan 8.310 nan 0.000 0.488 18 V N 1.332 121.199 119.914 -0.079 0.000 3.049 18 V HA 0.666 4.786 4.120 0.000 0.000 0.309 18 V C -1.684 174.350 176.094 -0.100 0.000 1.148 18 V CA -0.757 61.497 62.300 -0.076 0.000 0.990 18 V CB 2.146 33.923 31.823 -0.076 0.000 1.039 18 V HN 0.843 nan 8.190 nan 0.000 0.430 19 K N 5.796 126.158 120.400 -0.063 0.000 2.464 19 K HA 0.580 4.900 4.320 0.000 0.000 0.252 19 K C -1.033 175.566 176.600 -0.001 0.000 1.000 19 K CA -0.564 55.697 56.287 -0.043 0.000 0.951 19 K CB 0.893 33.392 32.500 -0.001 0.000 1.183 19 K HN 0.715 nan 8.250 nan 0.000 0.445 20 L N 2.671 123.845 121.223 -0.081 0.000 2.417 20 L HA 0.301 4.641 4.340 0.000 0.000 0.268 20 L C 0.513 177.420 176.870 0.061 0.000 1.158 20 L CA -0.432 54.395 54.840 -0.022 0.000 0.819 20 L CB 1.281 43.296 42.059 -0.073 0.000 1.112 20 L HN 0.666 nan 8.230 nan 0.000 0.458 21 S N 0.657 116.410 115.700 0.088 0.000 2.607 21 S HA 0.603 5.073 4.470 0.000 0.000 0.303 21 S C -0.733 173.884 174.600 0.028 0.000 1.086 21 S CA -0.825 57.333 58.200 -0.071 0.000 0.995 21 S CB 2.024 65.137 63.200 -0.146 0.000 1.084 21 S HN 0.752 nan 8.310 nan 0.000 0.507 22 C N 1.871 121.097 119.300 -0.123 0.000 2.919 22 C HA 0.785 5.245 4.460 0.000 0.000 0.337 22 C C -0.021 174.866 174.990 -0.172 0.000 1.039 22 C CA -0.020 58.931 59.018 -0.111 0.000 1.373 22 C CB -0.505 27.139 27.740 -0.159 0.000 1.843 22 C HN 1.239 nan 8.230 nan 0.000 0.493 23 K N 3.057 123.374 120.400 -0.139 0.000 2.285 23 K HA 0.788 5.108 4.320 0.000 0.000 0.286 23 K C 0.171 176.717 176.600 -0.088 0.000 1.072 23 K CA 0.444 56.662 56.287 -0.116 0.000 0.913 23 K CB 1.050 33.499 32.500 -0.085 0.000 1.067 23 K HN 1.631 nan 8.250 nan 0.000 0.479 24 A N 1.886 124.655 122.820 -0.084 0.000 2.312 24 A HA 0.796 5.116 4.320 0.000 0.000 0.328 24 A C 0.443 177.987 177.584 -0.066 0.000 1.158 24 A CA 0.175 52.168 52.037 -0.072 0.000 0.821 24 A CB 0.609 19.567 19.000 -0.072 0.000 1.170 24 A HN 1.542 nan 8.150 nan 0.000 0.490 25 S N 0.486 116.147 115.700 -0.065 0.000 2.732 25 S HA 0.940 5.410 4.470 0.000 0.000 0.293 25 S C 0.318 174.862 174.600 -0.094 0.000 1.159 25 S CA 0.121 58.275 58.200 -0.077 0.000 0.847 25 S CB 0.924 64.084 63.200 -0.067 0.000 1.169 25 S HN 2.766 nan 8.310 nan 0.000 0.501 26 G N -0.137 108.582 108.800 -0.136 0.000 2.681 26 G HA2 -0.144 3.816 3.960 0.000 0.000 0.220 26 G HA3 -0.144 3.816 3.960 0.000 0.000 0.220 26 G C -0.850 173.908 174.900 -0.238 0.000 1.353 26 G CA -0.455 44.527 45.100 -0.196 0.000 0.872 26 G HN 1.017 nan 8.290 nan 0.000 0.557 27 Y N 1.509 121.704 120.300 -0.174 0.000 2.610 27 Y HA 0.394 4.944 4.550 0.000 0.000 0.332 27 Y C 1.477 177.043 175.900 -0.556 0.000 1.201 27 Y CA 1.058 58.931 58.100 -0.379 0.000 1.465 27 Y CB 0.854 39.080 38.460 -0.391 0.000 1.283 27 Y HN 0.746 nan 8.280 nan 0.000 0.563 28 T N 1.380 115.642 114.554 -0.487 0.000 2.841 28 T HA 0.675 5.025 4.350 0.000 0.000 0.285 28 T C -1.004 173.382 174.700 -0.524 0.000 0.991 28 T CA -0.874 60.974 62.100 -0.419 0.000 0.966 28 T CB 0.722 69.484 68.868 -0.177 0.000 0.962 28 T HN 0.233 nan 8.240 nan 0.000 0.438 29 F N 0.636 120.614 119.950 0.047 0.000 2.561 29 F HA 0.586 5.113 4.527 0.000 0.000 0.321 29 F C 1.869 177.669 175.800 0.001 0.000 1.065 29 F CA -1.503 56.512 58.000 0.025 0.000 0.934 29 F CB 1.774 40.786 39.000 0.019 0.000 1.215 29 F HN 0.629 nan 8.300 nan 0.000 0.471 30 T N -0.602 114.072 114.554 0.200 0.000 2.977 30 T HA -0.119 4.231 4.350 0.000 0.000 0.271 30 T C 1.501 176.228 174.700 0.046 0.000 1.105 30 T CA 1.825 63.974 62.100 0.082 0.000 1.116 30 T CB -0.362 68.549 68.868 0.071 0.000 0.878 30 T HN 0.562 nan 8.240 nan 0.000 0.509 31 S N 0.065 115.837 115.700 0.122 0.000 2.605 31 S HA 0.185 4.655 4.470 0.000 0.000 0.217 31 S C -0.026 174.686 174.600 0.187 0.000 0.958 31 S CA -0.658 57.622 58.200 0.133 0.000 0.919 31 S CB -0.017 63.258 63.200 0.126 0.000 0.780 31 S HN 0.336 nan 8.310 nan 0.000 0.507 32 D N 1.649 122.116 120.400 0.111 0.000 2.304 32 D HA 0.360 5.000 4.640 0.000 0.000 0.250 32 D C -1.026 175.274 176.300 0.000 0.000 1.107 32 D CA 0.099 54.181 54.000 0.137 0.000 0.885 32 D CB 0.545 41.399 40.800 0.091 0.000 1.192 32 D HN 0.400 nan 8.370 nan 0.000 0.436 33 W N 1.842 123.194 121.300 0.087 0.000 2.702 33 W HA 0.402 5.062 4.660 0.000 0.000 0.331 33 W C -0.461 176.121 176.519 0.105 0.000 1.049 33 W CA -0.733 56.656 57.345 0.074 0.000 1.230 33 W CB 1.126 30.639 29.460 0.087 0.000 1.408 33 W HN 0.063 nan 8.180 nan 0.000 0.492 34 I N 4.310 125.004 120.570 0.208 0.000 2.321 34 I HA 0.224 4.394 4.170 0.000 0.000 0.291 34 I C 0.371 176.523 176.117 0.059 0.000 0.998 34 I CA -0.935 60.423 61.300 0.098 0.000 1.227 34 I CB 0.246 38.255 38.000 0.015 0.000 1.368 34 I HN 0.466 nan 8.210 nan 0.000 0.466 35 H N 4.465 123.493 119.070 -0.069 0.000 2.544 35 H HA 0.374 4.930 4.556 0.000 0.000 0.342 35 H C -1.300 173.781 175.328 -0.412 0.000 1.185 35 H CA -0.417 55.610 56.048 -0.035 0.000 1.264 35 H CB 2.032 31.832 29.762 0.063 0.000 1.607 35 H HN 0.463 nan 8.280 nan 0.000 0.550 36 W N 0.796 122.054 121.300 -0.070 0.000 2.839 36 W HA 0.440 5.100 4.660 0.000 0.000 0.334 36 W C -1.047 175.435 176.519 -0.061 0.000 1.064 36 W CA -0.453 56.856 57.345 -0.061 0.000 1.236 36 W CB 1.585 31.010 29.460 -0.058 0.000 1.405 36 W HN 0.139 nan 8.180 nan 0.000 0.478 37 V N 3.308 123.380 119.914 0.264 0.000 2.604 37 V HA 0.443 4.563 4.120 0.000 0.000 0.305 37 V C -0.369 175.931 176.094 0.343 0.000 1.043 37 V CA -1.504 60.977 62.300 0.303 0.000 0.888 37 V CB 1.798 33.844 31.823 0.373 0.000 0.995 37 V HN 0.416 nan 8.190 nan 0.000 0.429 38 K N 3.838 124.373 120.400 0.224 0.000 2.206 38 K HA 0.623 4.943 4.320 0.000 0.000 0.264 38 K C -0.766 175.846 176.600 0.021 0.000 0.967 38 K CA -0.534 55.745 56.287 -0.013 0.000 0.844 38 K CB 1.440 33.921 32.500 -0.032 0.000 1.099 38 K HN 0.767 nan 8.250 nan 0.000 0.441 39 Q N 2.559 122.310 119.800 -0.082 0.000 2.337 39 Q HA 0.331 4.671 4.340 0.000 0.000 0.260 39 Q C -1.202 174.750 176.000 -0.081 0.000 0.982 39 Q CA -0.581 55.234 55.803 0.019 0.000 0.734 39 Q CB 1.360 30.202 28.738 0.174 0.000 1.272 39 Q HN 0.736 nan 8.270 nan 0.000 0.461 40 R N 3.492 123.953 120.500 -0.065 0.000 2.531 40 R HA 0.501 4.841 4.340 0.000 0.000 0.273 40 R C -2.518 173.708 176.300 -0.122 0.000 1.070 40 R CA -1.223 54.792 56.100 -0.141 0.000 1.112 40 R CB -0.799 29.369 30.300 -0.220 0.000 1.049 40 R HN 0.610 nan 8.270 nan 0.000 0.508 41 P HA -0.001 nan 4.420 nan 0.000 0.261 41 P C 0.782 178.047 177.300 -0.058 0.000 1.183 41 P CA 1.589 64.644 63.100 -0.076 0.000 0.761 41 P CB 0.728 32.389 31.700 -0.065 0.000 0.785 42 G N 1.814 110.635 108.800 0.034 0.000 2.245 42 G HA2 -0.242 3.718 3.960 0.000 0.000 0.264 42 G HA3 -0.242 3.718 3.960 0.000 0.000 0.264 42 G C 0.312 175.367 174.900 0.257 0.000 0.985 42 G CA 0.226 45.398 45.100 0.119 0.000 0.625 42 G HN 0.746 nan 8.290 nan 0.000 0.536 43 H N 0.072 119.153 119.070 0.018 0.000 2.580 43 H HA 0.531 5.087 4.556 0.000 0.000 0.324 43 H C 1.306 176.650 175.328 0.028 0.000 1.436 43 H CA -0.813 55.249 56.048 0.024 0.000 1.464 43 H CB 1.060 30.839 29.762 0.027 0.000 1.752 43 H HN 0.321 nan 8.280 nan 0.000 0.726 44 G N -0.154 108.739 108.800 0.155 0.000 2.509 44 G HA2 0.379 4.339 3.960 0.000 0.000 0.269 44 G HA3 0.379 4.339 3.960 0.000 0.000 0.269 44 G C -0.616 174.359 174.900 0.124 0.000 1.416 44 G CA -0.726 44.433 45.100 0.099 0.000 1.052 44 G HN 0.344 nan 8.290 nan 0.000 0.542 45 L N 0.210 121.505 121.223 0.120 0.000 2.276 45 L HA 0.425 4.765 4.340 0.000 0.000 0.286 45 L C 0.109 177.108 176.870 0.214 0.000 1.061 45 L CA -0.216 54.728 54.840 0.173 0.000 0.807 45 L CB 1.361 43.525 42.059 0.175 0.000 1.177 45 L HN 0.544 nan 8.230 nan 0.000 0.429 46 E N 2.867 123.209 120.200 0.237 0.000 2.191 46 E HA 0.142 4.492 4.350 0.000 0.000 0.263 46 E C -1.450 175.349 176.600 0.331 0.000 0.881 46 E CA -0.830 55.725 56.400 0.259 0.000 0.757 46 E CB 1.250 31.067 29.700 0.197 0.000 1.147 46 E HN 0.473 nan 8.360 nan 0.000 0.414 47 W N 6.610 128.026 121.300 0.193 0.000 2.303 47 W HA 0.181 4.841 4.660 0.000 0.000 0.318 47 W C -0.020 176.633 176.519 0.223 0.000 1.362 47 W CA 0.012 57.486 57.345 0.215 0.000 1.234 47 W CB 0.453 30.047 29.460 0.223 0.000 1.248 47 W HN 0.664 nan 8.180 nan 0.000 0.546 48 I N 4.384 124.725 120.570 -0.383 0.000 2.685 48 I HA 0.371 4.541 4.170 0.000 0.000 0.251 48 I C 1.414 177.066 176.117 -0.776 0.000 1.102 48 I CA 0.729 61.836 61.300 -0.321 0.000 1.442 48 I CB -0.412 37.566 38.000 -0.037 0.000 1.194 48 I HN 0.533 nan 8.210 nan 0.000 0.448 49 G N 0.714 108.760 108.800 -1.257 0.000 2.342 49 G HA2 0.443 4.403 3.960 0.000 0.000 0.297 49 G HA3 0.443 4.403 3.960 0.000 0.000 0.297 49 G C -1.890 172.643 174.900 -0.612 0.000 1.313 49 G CA -0.480 43.890 45.100 -1.217 0.000 0.830 49 G HN 0.222 nan 8.290 nan 0.000 0.506 50 E N -1.522 118.527 120.200 -0.251 0.000 2.449 50 E HA 0.783 5.133 4.350 0.000 0.000 0.278 50 E C -1.698 174.939 176.600 0.061 0.000 0.992 50 E CA -1.044 55.330 56.400 -0.045 0.000 0.807 50 E CB 2.812 32.469 29.700 -0.071 0.000 1.350 50 E HN 0.888 nan 8.360 nan 0.000 0.462 51 I N 1.030 121.703 120.570 0.173 0.000 2.841 51 I HA 0.446 4.616 4.170 0.000 0.000 0.298 51 I C -1.802 174.260 176.117 -0.092 0.000 1.304 51 I CA -1.105 60.249 61.300 0.090 0.000 1.019 51 I CB 2.122 40.154 38.000 0.053 0.000 1.282 51 I HN 0.780 nan 8.210 nan 0.000 0.432 52 I N 8.830 129.120 120.570 -0.467 0.000 2.371 52 I HA 0.441 4.611 4.170 0.000 0.000 0.282 52 I C -2.023 173.885 176.117 -0.348 0.000 1.031 52 I CA -2.307 58.489 61.300 -0.841 0.000 1.180 52 I CB 1.755 38.728 38.000 -1.710 0.000 1.336 52 I HN 0.444 nan 8.210 nan 0.000 0.467 53 P HA -0.196 nan 4.420 nan 0.000 0.216 53 P C 1.650 178.905 177.300 -0.076 0.000 1.150 53 P CA 1.539 64.586 63.100 -0.089 0.000 0.843 53 P CB 0.128 31.797 31.700 -0.052 0.000 0.787 54 S N -2.892 112.751 115.700 -0.096 0.000 2.465 54 S HA -0.200 4.270 4.470 0.000 0.000 0.241 54 S C 1.752 176.370 174.600 0.029 0.000 1.000 54 S CA 1.052 59.232 58.200 -0.034 0.000 0.964 54 S CB -1.081 62.101 63.200 -0.030 0.000 0.763 54 S HN 0.197 nan 8.310 nan 0.000 0.512 55 Y N 0.390 120.599 120.300 -0.152 0.000 2.494 55 Y HA 0.425 4.975 4.550 0.000 0.000 0.271 55 Y C 1.620 177.467 175.900 -0.087 0.000 1.113 55 Y CA 0.272 58.306 58.100 -0.110 0.000 1.240 55 Y CB 0.728 39.114 38.460 -0.124 0.000 1.268 55 Y HN 0.335 nan 8.280 nan 0.000 0.510 56 G N 1.531 110.326 108.800 -0.008 0.000 2.157 56 G HA2 -0.336 3.624 3.960 0.000 0.000 0.248 56 G HA3 -0.336 3.624 3.960 0.000 0.000 0.248 56 G C 0.230 175.159 174.900 0.047 0.000 0.979 56 G CA 0.229 45.317 45.100 -0.020 0.000 0.650 56 G HN 0.378 nan 8.290 nan 0.000 0.529 57 R N 0.798 121.375 120.500 0.128 0.000 2.438 57 R HA 0.702 5.042 4.340 0.000 0.000 0.287 57 R C 0.190 176.554 176.300 0.106 0.000 1.077 57 R CA 0.716 56.916 56.100 0.168 0.000 1.034 57 R CB 0.687 31.133 30.300 0.242 0.000 0.993 57 R HN 1.045 nan 8.270 nan 0.000 0.459 58 A N 4.357 127.242 122.820 0.108 0.000 2.414 58 A HA 0.584 4.904 4.320 0.000 0.000 0.306 58 A C -1.409 176.128 177.584 -0.080 0.000 1.054 58 A CA -0.985 51.043 52.037 -0.015 0.000 0.724 58 A CB 1.363 20.300 19.000 -0.105 0.000 1.267 58 A HN 0.825 nan 8.150 nan 0.000 0.418 59 N N 0.232 118.813 118.700 -0.198 0.000 2.292 59 N HA 0.673 5.413 4.740 0.000 0.000 0.303 59 N C -1.732 173.540 175.510 -0.398 0.000 1.140 59 N CA -0.043 52.961 53.050 -0.077 0.000 0.788 59 N CB 1.611 40.203 38.487 0.176 0.000 1.361 59 N HN 0.581 nan 8.380 nan 0.000 0.489 60 Y N -0.602 119.775 120.300 0.128 0.000 2.545 60 Y HA 0.287 4.837 4.550 0.000 0.000 0.348 60 Y C 0.524 176.516 175.900 0.153 0.000 1.002 60 Y CA -1.105 56.998 58.100 0.006 0.000 1.039 60 Y CB 1.086 39.536 38.460 -0.016 0.000 1.271 60 Y HN 0.395 nan 8.280 nan 0.000 0.467 61 N N 1.983 120.827 118.700 0.239 0.000 2.440 61 N HA -0.036 4.704 4.740 0.000 0.000 0.265 61 N C 0.301 175.970 175.510 0.265 0.000 1.239 61 N CA 0.530 53.810 53.050 0.384 0.000 0.909 61 N CB 0.635 39.311 38.487 0.314 0.000 1.066 61 N HN 0.828 nan 8.380 nan 0.000 0.474 62 E N 2.837 123.184 120.200 0.244 0.000 2.371 62 E HA -0.085 4.265 4.350 0.000 0.000 0.194 62 E C 1.563 178.241 176.600 0.130 0.000 1.012 62 E CA 0.732 57.231 56.400 0.165 0.000 0.860 62 E CB 0.056 29.842 29.700 0.144 0.000 0.811 62 E HN 0.729 nan 8.360 nan 0.000 0.502 63 K N 1.641 122.129 120.400 0.147 0.000 2.288 63 K HA 0.044 4.364 4.320 0.000 0.000 0.201 63 K C 1.226 177.890 176.600 0.106 0.000 1.048 63 K CA 1.076 57.434 56.287 0.118 0.000 0.956 63 K CB -0.758 31.819 32.500 0.127 0.000 0.746 63 K HN 0.365 nan 8.250 nan 0.000 0.461 64 I N -4.598 116.040 120.570 0.114 0.000 2.910 64 I HA 0.649 4.819 4.170 0.000 0.000 0.310 64 I C 0.182 176.340 176.117 0.069 0.000 1.043 64 I CA -1.333 60.024 61.300 0.094 0.000 1.053 64 I CB 1.569 39.634 38.000 0.109 0.000 1.242 64 I HN 0.186 nan 8.210 nan 0.000 0.452 65 Q N 3.294 123.126 119.800 0.052 0.000 2.274 65 Q HA 0.135 4.475 4.340 0.000 0.000 0.280 65 Q C -0.012 175.994 176.000 0.009 0.000 1.047 65 Q CA -0.190 55.629 55.803 0.027 0.000 0.907 65 Q CB 0.171 28.924 28.738 0.024 0.000 1.171 65 Q HN 0.698 nan 8.270 nan 0.000 0.381 66 K N 1.797 122.182 120.400 -0.026 0.000 2.382 66 K HA 0.131 4.451 4.320 0.000 0.000 0.286 66 K C -0.059 176.486 176.600 -0.092 0.000 1.062 66 K CA 0.120 56.357 56.287 -0.083 0.000 1.000 66 K CB 0.338 32.739 32.500 -0.166 0.000 0.954 66 K HN 0.587 nan 8.250 nan 0.000 0.470 67 K N 2.285 122.639 120.400 -0.077 0.000 2.425 67 K HA 0.266 4.586 4.320 0.000 0.000 0.201 67 K C -0.460 176.067 176.600 -0.122 0.000 1.128 67 K CA 0.139 56.380 56.287 -0.078 0.000 1.000 67 K CB 1.139 33.620 32.500 -0.032 0.000 0.961 67 K HN 0.607 nan 8.250 nan 0.000 0.555 68 A N -0.283 122.457 122.820 -0.134 0.000 2.299 68 A HA 0.735 5.055 4.320 0.000 0.000 0.332 68 A C -0.795 176.699 177.584 -0.150 0.000 1.131 68 A CA -0.397 51.554 52.037 -0.144 0.000 0.844 68 A CB 1.215 20.147 19.000 -0.113 0.000 1.251 68 A HN 0.038 nan 8.150 nan 0.000 0.486 69 T N 1.786 116.287 114.554 -0.089 0.000 3.031 69 T HA 0.463 4.813 4.350 0.000 0.000 0.305 69 T C -0.822 173.889 174.700 0.019 0.000 0.985 69 T CA -0.166 61.930 62.100 -0.007 0.000 1.008 69 T CB 0.382 69.206 68.868 -0.074 0.000 1.005 69 T HN 0.473 nan 8.240 nan 0.000 0.444 70 L N 3.945 125.255 121.223 0.144 0.000 2.289 70 L HA 0.757 5.097 4.340 0.000 0.000 0.285 70 L C 0.813 177.723 176.870 0.067 0.000 1.049 70 L CA -0.703 54.148 54.840 0.018 0.000 0.804 70 L CB 1.368 43.407 42.059 -0.033 0.000 1.195 70 L HN 0.726 nan 8.230 nan 0.000 0.428 71 T N -0.217 114.392 114.554 0.091 0.000 2.838 71 T HA 0.916 5.266 4.350 0.000 0.000 0.292 71 T C -0.744 174.088 174.700 0.220 0.000 1.113 71 T CA -0.818 61.346 62.100 0.106 0.000 1.008 71 T CB 2.423 71.310 68.868 0.031 0.000 1.259 71 T HN 0.749 nan 8.240 nan 0.000 0.520 72 A N 0.368 123.301 122.820 0.189 0.000 2.572 72 A HA 0.707 5.028 4.320 0.000 0.000 0.295 72 A C -1.710 175.992 177.584 0.197 0.000 1.072 72 A CA -0.709 51.470 52.037 0.236 0.000 0.691 72 A CB 1.832 20.903 19.000 0.117 0.000 1.291 72 A HN 0.905 nan 8.150 nan 0.000 0.404 73 D N 1.515 122.066 120.400 0.251 0.000 2.454 73 D HA 0.452 5.092 4.640 0.000 0.000 0.247 73 D C 1.084 177.443 176.300 0.098 0.000 1.129 73 D CA 0.270 54.376 54.000 0.176 0.000 0.877 73 D CB 1.511 42.483 40.800 0.287 0.000 1.082 73 D HN 0.658 nan 8.370 nan 0.000 0.537 74 K N 1.688 122.117 120.400 0.047 0.000 2.103 74 K HA -0.178 4.142 4.320 0.000 0.000 0.207 74 K C 1.937 178.547 176.600 0.016 0.000 1.048 74 K CA 2.130 58.429 56.287 0.019 0.000 0.930 74 K CB -0.995 31.506 32.500 0.001 0.000 0.716 74 K HN 0.570 nan 8.250 nan 0.000 0.444 75 S N 1.004 116.717 115.700 0.022 0.000 2.368 75 S HA -0.147 4.323 4.470 0.000 0.000 0.224 75 S C 2.192 176.804 174.600 0.020 0.000 1.029 75 S CA 1.668 59.877 58.200 0.016 0.000 0.988 75 S CB -0.451 62.758 63.200 0.014 0.000 0.838 75 S HN 0.866 nan 8.310 nan 0.000 0.462 76 S N 0.167 115.892 115.700 0.042 0.000 2.577 76 S HA 0.339 4.809 4.470 0.000 0.000 0.219 76 S C 0.542 175.155 174.600 0.020 0.000 0.962 76 S CA 0.159 58.383 58.200 0.040 0.000 0.921 76 S CB -0.469 62.778 63.200 0.079 0.000 0.789 76 S HN 0.409 nan 8.310 nan 0.000 0.497 77 S N 1.109 116.818 115.700 0.014 0.000 3.549 77 S HA -0.132 4.338 4.470 0.000 0.000 0.366 77 S C 0.030 174.610 174.600 -0.033 0.000 1.012 77 S CA 1.058 59.251 58.200 -0.011 0.000 1.141 77 S CB -2.110 61.070 63.200 -0.033 0.000 0.910 77 S HN 0.797 nan 8.310 nan 0.000 0.471 78 T N 1.428 115.972 114.554 -0.018 0.000 2.829 78 T HA 0.719 5.069 4.350 0.000 0.000 0.280 78 T C 0.040 174.628 174.700 -0.187 0.000 0.999 78 T CA 0.018 62.015 62.100 -0.172 0.000 0.983 78 T CB 1.888 70.575 68.868 -0.302 0.000 0.968 78 T HN 0.495 nan 8.240 nan 0.000 0.446 79 A N 2.742 125.413 122.820 -0.249 0.000 2.317 79 A HA 0.874 5.194 4.320 0.000 0.000 0.327 79 A C -1.168 176.341 177.584 -0.125 0.000 1.178 79 A CA -0.594 51.447 52.037 0.008 0.000 0.817 79 A CB 0.378 19.488 19.000 0.183 0.000 1.189 79 A HN 0.680 nan 8.150 nan 0.000 0.489 80 F N 0.563 120.606 119.950 0.155 0.000 2.561 80 F HA 0.704 5.231 4.527 0.000 0.000 0.321 80 F C 0.082 175.715 175.800 -0.277 0.000 1.065 80 F CA -0.686 57.314 58.000 -0.000 0.000 0.934 80 F CB 2.368 41.345 39.000 -0.039 0.000 1.215 80 F HN 0.520 nan 8.300 nan 0.000 0.471 81 M N 2.805 122.176 119.600 -0.382 0.000 2.106 81 M HA 0.392 4.872 4.480 0.000 0.000 0.288 81 M C -1.476 174.589 176.300 -0.392 0.000 0.941 81 M CA -0.764 54.132 55.300 -0.673 0.000 0.934 81 M CB 1.455 33.148 32.600 -1.511 0.000 1.551 81 M HN 0.661 nan 8.290 nan 0.000 0.437 82 Q N 4.715 124.363 119.800 -0.253 0.000 2.349 82 Q HA 0.511 4.851 4.340 0.000 0.000 0.254 82 Q C -1.900 173.974 176.000 -0.211 0.000 0.980 82 Q CA 0.071 55.761 55.803 -0.189 0.000 0.924 82 Q CB 0.769 29.428 28.738 -0.131 0.000 1.209 82 Q HN 0.822 nan 8.270 nan 0.000 0.445 83 L N 3.227 124.316 121.223 -0.225 0.000 2.282 83 L HA 0.575 4.915 4.340 0.000 0.000 0.288 83 L C -0.199 176.588 176.870 -0.138 0.000 1.033 83 L CA -0.636 54.077 54.840 -0.211 0.000 0.807 83 L CB 1.439 43.324 42.059 -0.291 0.000 1.209 83 L HN 0.751 nan 8.230 nan 0.000 0.423 84 S N 0.333 115.969 115.700 -0.108 0.000 2.566 84 S HA 0.513 4.983 4.470 0.000 0.000 0.298 84 S C -0.001 174.566 174.600 -0.055 0.000 1.083 84 S CA -0.719 57.434 58.200 -0.078 0.000 0.978 84 S CB 1.830 64.983 63.200 -0.078 0.000 1.073 84 S HN 0.562 nan 8.310 nan 0.000 0.491 85 S N 0.934 116.609 115.700 -0.040 0.000 3.524 85 S HA -0.119 4.351 4.470 0.000 0.000 0.377 85 S C 0.194 174.785 174.600 -0.014 0.000 0.949 85 S CA 0.335 58.520 58.200 -0.024 0.000 1.264 85 S CB -1.980 61.206 63.200 -0.024 0.000 0.918 85 S HN 0.657 nan 8.310 nan 0.000 0.517 86 L N 1.008 122.225 121.223 -0.010 0.000 2.453 86 L HA 0.594 4.934 4.340 0.000 0.000 0.261 86 L C 1.161 178.043 176.870 0.021 0.000 1.179 86 L CA -0.158 54.686 54.840 0.007 0.000 0.813 86 L CB 0.636 42.700 42.059 0.008 0.000 1.110 86 L HN 0.570 nan 8.230 nan 0.000 0.466 87 T N -3.702 110.873 114.554 0.034 0.000 2.804 87 T HA 0.210 4.560 4.350 0.000 0.000 0.290 87 T C 0.851 175.581 174.700 0.050 0.000 1.099 87 T CA -0.066 62.056 62.100 0.037 0.000 1.011 87 T CB 1.383 70.270 68.868 0.032 0.000 1.291 87 T HN 0.601 nan 8.240 nan 0.000 0.523 88 S N -0.805 114.925 115.700 0.050 0.000 2.469 88 S HA -0.026 4.444 4.470 0.000 0.000 0.238 88 S C 2.033 176.663 174.600 0.050 0.000 0.998 88 S CA 1.457 59.691 58.200 0.056 0.000 0.957 88 S CB -1.338 61.893 63.200 0.052 0.000 0.764 88 S HN 1.094 nan 8.310 nan 0.000 0.514 89 E N 1.766 121.995 120.200 0.048 0.000 2.338 89 E HA -0.096 4.254 4.350 0.000 0.000 0.197 89 E C 1.423 178.061 176.600 0.063 0.000 1.007 89 E CA 1.236 57.663 56.400 0.046 0.000 0.849 89 E CB -0.806 28.922 29.700 0.048 0.000 0.774 89 E HN 0.797 nan 8.360 nan 0.000 0.506 90 D N 0.073 120.525 120.400 0.086 0.000 2.339 90 D HA 0.074 4.714 4.640 0.000 0.000 0.217 90 D C -0.058 176.354 176.300 0.186 0.000 1.050 90 D CA 0.142 54.234 54.000 0.153 0.000 0.856 90 D CB 0.428 41.309 40.800 0.135 0.000 0.922 90 D HN 0.182 nan 8.370 nan 0.000 0.518 91 S N 0.795 116.555 115.700 0.101 0.000 2.488 91 S HA 0.501 4.971 4.470 0.000 0.000 0.278 91 S C 0.271 174.871 174.600 0.000 0.000 1.259 91 S CA -0.308 57.940 58.200 0.079 0.000 1.061 91 S CB 1.087 64.320 63.200 0.055 0.000 0.910 91 S HN 0.367 nan 8.310 nan 0.000 0.491 92 A N 3.179 125.979 122.820 -0.033 0.000 2.415 92 A HA 0.554 4.874 4.320 0.000 0.000 0.294 92 A C -1.340 176.085 177.584 -0.265 0.000 1.019 92 A CA -0.738 51.173 52.037 -0.210 0.000 0.603 92 A CB 0.423 19.199 19.000 -0.372 0.000 1.382 92 A HN 0.498 nan 8.150 nan 0.000 0.483 93 V N 0.791 120.514 119.914 -0.320 0.000 2.465 93 V HA 0.448 4.568 4.120 0.000 0.000 0.279 93 V C -1.142 174.663 176.094 -0.481 0.000 1.045 93 V CA 0.150 62.246 62.300 -0.340 0.000 0.938 93 V CB 0.625 32.212 31.823 -0.394 0.000 0.986 93 V HN 0.636 nan 8.190 nan 0.000 0.467 94 Y N 4.399 124.588 120.300 -0.186 0.000 2.334 94 Y HA 0.555 5.105 4.550 0.000 0.000 0.336 94 Y C -0.311 175.569 175.900 -0.032 0.000 0.960 94 Y CA -0.560 57.543 58.100 0.004 0.000 1.164 94 Y CB 1.111 39.656 38.460 0.141 0.000 1.155 94 Y HN 0.529 nan 8.280 nan 0.000 0.478 95 Y N 2.030 122.491 120.300 0.269 0.000 2.387 95 Y HA 0.529 5.079 4.550 0.000 0.000 0.330 95 Y C 0.481 176.305 175.900 -0.127 0.000 1.133 95 Y CA -1.228 56.959 58.100 0.145 0.000 1.152 95 Y CB 1.090 39.739 38.460 0.314 0.000 1.215 95 Y HN 0.656 nan 8.280 nan 0.000 0.466 96 C N 0.600 119.744 119.300 -0.260 0.000 2.454 96 C HA 1.026 5.486 4.460 0.000 0.000 0.336 96 C C -0.158 174.506 174.990 -0.543 0.000 1.189 96 C CA -0.853 57.645 59.018 -0.866 0.000 1.877 96 C CB 0.404 27.368 27.740 -1.294 0.000 2.348 96 C HN 1.028 nan 8.230 nan 0.000 0.508 97 A N 2.277 124.701 122.820 -0.660 0.000 2.572 97 A HA 0.881 5.201 4.320 0.000 0.000 0.295 97 A C -0.895 176.491 177.584 -0.331 0.000 1.072 97 A CA -0.671 50.956 52.037 -0.684 0.000 0.691 97 A CB 1.359 19.412 19.000 -1.578 0.000 1.291 97 A HN 1.096 nan 8.150 nan 0.000 0.404 98 R N 1.299 121.693 120.500 -0.177 0.000 2.445 98 R HA 0.526 4.866 4.340 0.000 0.000 0.308 98 R C -1.032 175.324 176.300 0.094 0.000 0.961 98 R CA -0.225 55.883 56.100 0.013 0.000 0.862 98 R CB 1.254 31.559 30.300 0.009 0.000 1.144 98 R HN 0.822 nan 8.270 nan 0.000 0.447 99 E N 4.103 124.418 120.200 0.192 0.000 2.210 99 E HA 0.216 4.566 4.350 0.000 0.000 0.266 99 E C -0.340 176.318 176.600 0.096 0.000 0.883 99 E CA -0.720 55.714 56.400 0.056 0.000 0.761 99 E CB 1.164 30.892 29.700 0.047 0.000 1.156 99 E HN 0.557 nan 8.360 nan 0.000 0.412 100 R N 2.293 122.759 120.500 -0.056 0.000 2.404 100 R HA 0.111 4.451 4.340 0.000 0.000 0.236 100 R C 0.935 177.267 176.300 0.053 0.000 1.044 100 R CA 0.658 56.788 56.100 0.050 0.000 1.133 100 R CB -0.420 29.884 30.300 0.006 0.000 1.142 100 R HN 0.851 nan 8.270 nan 0.000 0.512 101 G N 2.082 110.934 108.800 0.086 0.000 2.148 101 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 101 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 101 G C 0.025 174.863 174.900 -0.103 0.000 0.981 101 G CA 0.577 45.717 45.100 0.066 0.000 0.670 101 G HN 0.505 nan 8.290 nan 0.000 0.528 102 D N -1.234 119.036 120.400 -0.217 0.000 2.538 102 D HA 0.447 5.087 4.640 0.000 0.000 0.231 102 D C 1.665 177.804 176.300 -0.268 0.000 1.229 102 D CA 0.288 54.160 54.000 -0.214 0.000 0.828 102 D CB -0.262 40.446 40.800 -0.153 0.000 1.035 102 D HN 1.421 nan 8.370 nan 0.000 0.495 103 G N 0.058 108.645 108.800 -0.355 0.000 2.253 103 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 103 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 103 G C 0.016 174.640 174.900 -0.461 0.000 0.998 103 G CA 0.420 45.303 45.100 -0.361 0.000 0.621 103 G HN 0.576 nan 8.290 nan 0.000 0.524 104 Y N -1.126 118.933 120.300 -0.401 0.000 2.524 104 Y HA 0.775 5.325 4.550 0.000 0.000 0.344 104 Y C -0.184 175.446 175.900 -0.450 0.000 1.012 104 Y CA -3.167 54.649 58.100 -0.473 0.000 1.068 104 Y CB 0.865 39.198 38.460 -0.210 0.000 1.249 104 Y HN -0.003 nan 8.280 nan 0.000 0.468 105 F N 1.981 121.958 119.950 0.044 0.000 2.462 105 F HA 0.503 5.030 4.527 0.000 0.000 0.354 105 F C 1.199 177.087 175.800 0.146 0.000 1.192 105 F CA -0.374 57.551 58.000 -0.126 0.000 1.173 105 F CB 0.962 39.701 39.000 -0.434 0.000 1.402 105 F HN 0.902 nan 8.300 nan 0.000 0.595 106 A N 2.630 125.630 122.820 0.300 0.000 1.969 106 A HA 0.051 4.371 4.320 0.000 0.000 0.218 106 A C 0.644 178.394 177.584 0.277 0.000 1.169 106 A CA 0.977 53.226 52.037 0.354 0.000 0.635 106 A CB 0.079 19.270 19.000 0.318 0.000 0.810 106 A HN 0.464 nan 8.150 nan 0.000 0.445 107 V N -1.659 118.367 119.914 0.186 0.000 2.888 107 V HA 0.607 4.727 4.120 0.000 0.000 0.309 107 V C -2.108 174.029 176.094 0.072 0.000 1.114 107 V CA -1.022 61.391 62.300 0.188 0.000 0.940 107 V CB 1.755 33.646 31.823 0.114 0.000 1.021 107 V HN 0.462 nan 8.190 nan 0.000 0.426 108 W N 2.978 124.271 121.300 -0.011 0.000 2.781 108 W HA 0.804 5.464 4.660 0.000 0.000 0.345 108 W C 0.583 177.084 176.519 -0.031 0.000 1.085 108 W CA -0.303 57.004 57.345 -0.063 0.000 1.198 108 W CB 1.770 31.150 29.460 -0.133 0.000 1.423 108 W HN 0.844 nan 8.180 nan 0.000 0.532 109 G N 0.132 109.062 108.800 0.216 0.000 2.580 109 G HA2 0.456 4.416 3.960 0.000 0.000 0.278 109 G HA3 0.456 4.416 3.960 0.000 0.000 0.278 109 G C 0.614 175.670 174.900 0.260 0.000 1.212 109 G CA -0.112 45.076 45.100 0.147 0.000 0.939 109 G HN 0.711 nan 8.290 nan 0.000 0.513 110 A N -0.936 121.982 122.820 0.163 0.000 2.066 110 A HA 0.494 4.814 4.320 0.000 0.000 0.218 110 A C 1.544 179.231 177.584 0.172 0.000 1.157 110 A CA 1.589 53.724 52.037 0.163 0.000 0.670 110 A CB -0.890 18.153 19.000 0.070 0.000 0.804 110 A HN 2.583 nan 8.150 nan 0.000 0.453 111 G N -2.201 106.656 108.800 0.095 0.000 2.785 111 G HA2 0.070 4.030 3.960 0.000 0.000 0.686 111 G HA3 0.070 4.030 3.960 0.000 0.000 0.686 111 G C -0.454 174.378 174.900 -0.113 0.000 1.155 111 G CA -0.365 44.639 45.100 -0.159 0.000 0.760 111 G HN 0.656 nan 8.290 nan 0.000 0.624 112 T N 2.181 116.694 114.554 -0.067 0.000 2.770 112 T HA 0.617 4.967 4.350 0.000 0.000 0.283 112 T C 0.481 175.178 174.700 -0.004 0.000 0.988 112 T CA -0.123 61.974 62.100 -0.004 0.000 0.957 112 T CB 1.454 70.366 68.868 0.073 0.000 0.930 112 T HN 0.742 nan 8.240 nan 0.000 0.443 113 T N 3.595 118.124 114.554 -0.041 0.000 2.729 113 T HA 0.362 4.712 4.350 0.000 0.000 0.296 113 T C 0.198 174.903 174.700 0.009 0.000 0.928 113 T CA -0.386 61.689 62.100 -0.041 0.000 1.045 113 T CB 0.261 69.079 68.868 -0.083 0.000 0.902 113 T HN 0.313 nan 8.240 nan 0.000 0.500 114 V N 4.627 124.594 119.914 0.088 0.000 2.398 114 V HA 0.444 4.564 4.120 0.000 0.000 0.286 114 V C 0.387 176.522 176.094 0.069 0.000 1.026 114 V CA -0.660 61.701 62.300 0.102 0.000 0.868 114 V CB 1.724 33.673 31.823 0.210 0.000 0.982 114 V HN 0.899 nan 8.190 nan 0.000 0.443 115 T N 4.307 118.879 114.554 0.029 0.000 2.809 115 T HA 0.465 4.815 4.350 0.000 0.000 0.284 115 T C -0.370 174.375 174.700 0.075 0.000 0.992 115 T CA -0.378 61.741 62.100 0.031 0.000 0.957 115 T CB 1.555 70.389 68.868 -0.058 0.000 0.942 115 T HN 0.315 nan 8.240 nan 0.000 0.439 116 V N 3.485 123.456 119.914 0.096 0.000 2.318 116 V HA 0.702 4.822 4.120 0.000 0.000 0.271 116 V C 0.186 176.359 176.094 0.132 0.000 1.030 116 V CA -0.222 62.136 62.300 0.097 0.000 0.844 116 V CB 0.764 32.633 31.823 0.077 0.000 1.015 116 V HN 0.933 nan 8.190 nan 0.000 0.460 117 S N 2.931 118.728 115.700 0.161 0.000 2.588 117 S HA 0.427 4.897 4.470 0.000 0.000 0.269 117 S C 0.708 175.386 174.600 0.131 0.000 1.157 117 S CA -0.138 58.172 58.200 0.184 0.000 0.824 117 S CB 2.329 65.755 63.200 0.377 0.000 1.126 117 S HN 0.519 nan 8.310 nan 0.000 0.464 118 S N 1.199 116.938 115.700 0.064 0.000 2.501 118 S HA 0.350 4.820 4.470 0.000 0.000 0.220 118 S C 0.997 175.592 174.600 -0.008 0.000 0.997 118 S CA 0.351 58.566 58.200 0.024 0.000 0.919 118 S CB -0.209 62.989 63.200 -0.003 0.000 0.778 118 S HN 0.957 nan 8.310 nan 0.000 0.523 119 A N 1.942 124.718 122.820 -0.073 0.000 2.409 119 A HA 0.527 4.847 4.320 0.000 0.000 0.246 119 A C 0.485 178.044 177.584 -0.041 0.000 1.099 119 A CA 0.052 51.957 52.037 -0.219 0.000 0.789 119 A CB -0.107 18.427 19.000 -0.777 0.000 1.053 119 A HN 0.440 nan 8.150 nan 0.000 0.503 120 K N 0.280 120.647 120.400 -0.054 0.000 2.118 120 K HA 0.609 4.929 4.320 0.000 0.000 0.254 120 K C 0.199 176.922 176.600 0.204 0.000 0.961 120 K CA -0.104 56.228 56.287 0.075 0.000 0.876 120 K CB 0.353 32.873 32.500 0.033 0.000 1.077 120 K HN 0.845 nan 8.250 nan 0.000 0.440 121 T N 2.057 116.754 114.554 0.238 0.000 2.932 121 T HA 0.347 4.697 4.350 0.000 0.000 0.312 121 T C -0.095 174.760 174.700 0.257 0.000 1.071 121 T CA 0.449 62.731 62.100 0.303 0.000 1.128 121 T CB 0.276 69.269 68.868 0.208 0.000 0.984 121 T HN 0.594 nan 8.240 nan 0.000 0.549 122 T N 5.149 119.897 114.554 0.322 0.000 3.335 122 T HA 0.359 4.709 4.350 0.000 0.000 0.321 122 T C -2.669 172.121 174.700 0.149 0.000 0.960 122 T CA -0.940 61.283 62.100 0.205 0.000 1.034 122 T CB 1.834 70.802 68.868 0.166 0.000 1.040 122 T HN 0.353 nan 8.240 nan 0.000 0.454 123 P HA 0.293 nan 4.420 nan 0.000 0.272 123 P C -2.760 174.485 177.300 -0.090 0.000 1.230 123 P CA -1.387 61.704 63.100 -0.014 0.000 0.788 123 P CB -0.075 31.662 31.700 0.061 0.000 0.949 124 P HA 0.171 nan 4.420 nan 0.000 0.286 124 P C -0.602 176.624 177.300 -0.123 0.000 1.261 124 P CA -0.329 62.714 63.100 -0.096 0.000 0.821 124 P CB 0.809 32.403 31.700 -0.176 0.000 1.013 125 S N 0.896 116.499 115.700 -0.163 0.000 2.457 125 S HA 0.341 4.811 4.470 0.000 0.000 0.289 125 S C -0.026 174.240 174.600 -0.557 0.000 1.163 125 S CA -0.536 57.454 58.200 -0.352 0.000 1.078 125 S CB 0.458 63.428 63.200 -0.383 0.000 0.987 125 S HN 0.193 nan 8.310 nan 0.000 0.482 126 V N 5.330 124.948 119.914 -0.493 0.000 2.328 126 V HA 0.409 4.529 4.120 0.000 0.000 0.278 126 V C -1.223 174.673 176.094 -0.330 0.000 1.021 126 V CA -0.676 61.404 62.300 -0.366 0.000 0.838 126 V CB 0.097 31.808 31.823 -0.186 0.000 0.999 126 V HN 0.740 nan 8.190 nan 0.000 0.447 127 Y N 6.206 126.532 120.300 0.044 0.000 2.409 127 Y HA 0.600 5.150 4.550 0.000 0.000 0.339 127 Y C -2.062 173.880 175.900 0.070 0.000 1.033 127 Y CA -3.324 54.807 58.100 0.052 0.000 1.094 127 Y CB 1.470 39.961 38.460 0.051 0.000 1.210 127 Y HN 0.398 nan 8.280 nan 0.000 0.456 128 P HA 0.270 nan 4.420 nan 0.000 0.276 128 P C -0.968 176.435 177.300 0.172 0.000 1.244 128 P CA -0.226 62.990 63.100 0.193 0.000 0.801 128 P CB 1.571 33.379 31.700 0.179 0.000 1.006 129 L N 1.363 122.675 121.223 0.149 0.000 2.417 129 L HA 0.548 4.888 4.340 0.000 0.000 0.259 129 L C 0.135 177.030 176.870 0.042 0.000 1.023 129 L CA -0.598 54.301 54.840 0.099 0.000 0.901 129 L CB 1.235 43.354 42.059 0.100 0.000 1.227 129 L HN 0.382 nan 8.230 nan 0.000 0.454 130 A N 3.529 126.389 122.820 0.067 0.000 2.325 130 A HA 0.923 5.243 4.320 0.000 0.000 0.333 130 A C -2.462 175.162 177.584 0.067 0.000 1.155 130 A CA -1.493 50.582 52.037 0.064 0.000 0.814 130 A CB 0.676 19.814 19.000 0.230 0.000 1.206 130 A HN 0.375 nan 8.150 nan 0.000 0.482 131 P HA 0.260 nan 4.420 nan 0.000 0.267 131 P C 0.615 177.966 177.300 0.086 0.000 1.201 131 P CA 0.309 63.446 63.100 0.062 0.000 0.775 131 P CB 0.485 32.230 31.700 0.075 0.000 0.854 132 G N 0.154 108.989 108.800 0.058 0.000 2.634 132 G HA2 0.117 4.077 3.960 0.000 0.000 0.255 132 G HA3 0.117 4.077 3.960 0.000 0.000 0.255 132 G C 1.221 176.156 174.900 0.057 0.000 1.205 132 G CA -0.115 45.016 45.100 0.052 0.000 0.884 132 G HN 0.459 nan 8.290 nan 0.000 0.549 133 S N -0.324 115.404 115.700 0.047 0.000 2.382 133 S HA -0.052 4.418 4.470 0.000 0.000 0.228 133 S C 2.312 176.934 174.600 0.036 0.000 1.027 133 S CA 1.647 59.872 58.200 0.042 0.000 0.991 133 S CB -0.346 62.873 63.200 0.031 0.000 0.823 133 S HN 0.899 nan 8.310 nan 0.000 0.469 134 A N 0.240 123.077 122.820 0.030 0.000 2.278 134 A HA 0.691 5.011 4.320 0.000 0.000 0.212 134 A C 0.753 178.353 177.584 0.027 0.000 1.213 134 A CA 0.334 52.386 52.037 0.025 0.000 0.840 134 A CB -0.506 18.505 19.000 0.018 0.000 0.866 134 A HN 0.579 nan 8.150 nan 0.000 0.489 135 A N 0.033 122.874 122.820 0.034 0.000 2.404 135 A HA 0.551 4.871 4.320 0.000 0.000 0.273 135 A C 0.510 178.116 177.584 0.037 0.000 1.144 135 A CA 0.438 52.496 52.037 0.034 0.000 0.806 135 A CB -0.334 18.689 19.000 0.038 0.000 1.080 135 A HN 0.887 nan 8.150 nan 0.000 0.509 136 Q N 1.447 121.264 119.800 0.029 0.000 2.286 136 Q HA 0.575 4.915 4.340 0.000 0.000 0.257 136 Q C 0.316 176.334 176.000 0.031 0.000 0.941 136 Q CA 0.147 55.967 55.803 0.029 0.000 0.912 136 Q CB 0.094 28.844 28.738 0.021 0.000 1.192 136 Q HN 1.626 nan 8.270 nan 0.000 0.410 137 T N 0.428 115.005 114.554 0.038 0.000 2.934 137 T HA 0.701 5.051 4.350 0.000 0.000 0.283 137 T C 0.613 175.330 174.700 0.028 0.000 1.005 137 T CA 0.174 62.298 62.100 0.039 0.000 1.041 137 T CB 0.298 69.204 68.868 0.064 0.000 1.042 137 T HN 1.193 nan 8.240 nan 0.000 0.505 138 N N -0.399 118.313 118.700 0.021 0.000 2.909 138 N HA 0.567 5.308 4.740 0.000 0.000 0.326 138 N C 1.740 177.260 175.510 0.017 0.000 1.368 138 N CA 0.476 53.535 53.050 0.015 0.000 0.797 138 N CB -0.124 38.368 38.487 0.008 0.000 1.150 138 N HN 0.952 nan 8.380 nan 0.000 0.550 139 S N -1.190 114.516 115.700 0.011 0.000 2.555 139 S HA 0.173 4.643 4.470 0.000 0.000 0.230 139 S C 0.308 174.912 174.600 0.007 0.000 0.978 139 S CA 0.731 58.937 58.200 0.011 0.000 0.934 139 S CB -0.350 62.854 63.200 0.006 0.000 0.766 139 S HN 0.555 nan 8.310 nan 0.000 0.533 140 M N 1.113 120.713 119.600 0.000 0.000 2.572 140 M HA 0.586 5.066 4.480 0.000 0.000 0.299 140 M C -1.104 175.183 176.300 -0.021 0.000 1.205 140 M CA -0.905 54.385 55.300 -0.016 0.000 0.876 140 M CB 1.877 34.458 32.600 -0.032 0.000 1.728 140 M HN -0.007 nan 8.290 nan 0.000 0.458 141 V N 1.314 121.198 119.914 -0.050 0.000 2.656 141 V HA 0.718 4.838 4.120 0.000 0.000 0.307 141 V C -0.890 175.096 176.094 -0.179 0.000 1.051 141 V CA -0.100 62.151 62.300 -0.081 0.000 0.893 141 V CB 2.327 34.126 31.823 -0.040 0.000 0.999 141 V HN 0.940 nan 8.190 nan 0.000 0.426 142 T N 8.139 122.585 114.554 -0.180 0.000 2.771 142 T HA 0.667 5.017 4.350 0.000 0.000 0.281 142 T C -0.399 174.129 174.700 -0.287 0.000 0.982 142 T CA -0.144 61.826 62.100 -0.217 0.000 0.978 142 T CB 0.818 69.616 68.868 -0.117 0.000 0.930 142 T HN 0.548 nan 8.240 nan 0.000 0.447 143 L N 1.704 122.694 121.223 -0.389 0.000 2.256 143 L HA 0.989 5.329 4.340 0.000 0.000 0.261 143 L C 0.613 177.315 176.870 -0.281 0.000 1.022 143 L CA -1.023 53.580 54.840 -0.396 0.000 0.828 143 L CB 2.212 43.902 42.059 -0.614 0.000 1.374 143 L HN 0.820 nan 8.230 nan 0.000 0.436 144 G N -0.843 107.913 108.800 -0.074 0.000 2.554 144 G HA2 0.554 4.514 3.960 0.000 0.000 0.306 144 G HA3 0.554 4.514 3.960 0.000 0.000 0.306 144 G C -1.894 173.238 174.900 0.387 0.000 1.320 144 G CA -0.256 44.952 45.100 0.179 0.000 0.800 144 G HN 0.921 nan 8.290 nan 0.000 0.481 145 C N -1.179 118.363 119.300 0.404 0.000 2.782 145 C HA 0.801 5.261 4.460 0.000 0.000 0.328 145 C C -0.870 174.237 174.990 0.196 0.000 1.145 145 C CA -1.081 58.090 59.018 0.255 0.000 1.358 145 C CB 0.536 28.359 27.740 0.138 0.000 1.841 145 C HN 1.057 nan 8.230 nan 0.000 0.477 146 L N 3.719 125.044 121.223 0.171 0.000 2.264 146 L HA 0.742 5.082 4.340 0.000 0.000 0.289 146 L C -0.383 176.535 176.870 0.079 0.000 1.044 146 L CA -0.091 54.849 54.840 0.165 0.000 0.807 146 L CB 1.381 43.585 42.059 0.242 0.000 1.192 146 L HN 0.722 nan 8.230 nan 0.000 0.425 147 V N 5.920 125.893 119.914 0.097 0.000 2.275 147 V HA 0.410 4.530 4.120 0.000 0.000 0.272 147 V C 0.072 176.269 176.094 0.172 0.000 1.028 147 V CA -0.641 61.701 62.300 0.069 0.000 0.810 147 V CB 0.535 32.401 31.823 0.071 0.000 1.043 147 V HN 0.771 nan 8.190 nan 0.000 0.453 148 K N 3.006 123.455 120.400 0.081 0.000 2.203 148 K HA 0.656 4.976 4.320 0.000 0.000 0.251 148 K C 0.758 177.414 176.600 0.093 0.000 0.944 148 K CA 0.107 56.460 56.287 0.110 0.000 0.829 148 K CB 1.659 34.247 32.500 0.147 0.000 1.125 148 K HN 0.862 nan 8.250 nan 0.000 0.430 149 G N 3.208 112.039 108.800 0.052 0.000 2.359 149 G HA2 -0.268 3.692 3.960 0.000 0.000 0.298 149 G HA3 -0.268 3.692 3.960 0.000 0.000 0.298 149 G C -0.851 174.093 174.900 0.073 0.000 1.030 149 G CA 1.030 46.145 45.100 0.025 0.000 1.149 149 G HN 0.636 nan 8.290 nan 0.000 0.512 150 Y N -1.770 118.558 120.300 0.047 0.000 2.598 150 Y HA 0.894 5.444 4.550 0.000 0.000 0.340 150 Y C -0.623 175.442 175.900 0.276 0.000 1.038 150 Y CA -3.401 54.698 58.100 -0.001 0.000 1.100 150 Y CB 1.588 39.883 38.460 -0.275 0.000 1.281 150 Y HN 0.531 nan 8.280 nan 0.000 0.488 151 F N 3.139 123.298 119.950 0.349 0.000 2.669 151 F HA 0.597 5.124 4.527 0.000 0.000 0.315 151 F C -3.072 173.012 175.800 0.473 0.000 1.109 151 F CA -1.725 56.520 58.000 0.409 0.000 1.028 151 F CB 2.254 41.352 39.000 0.162 0.000 1.287 151 F HN 0.485 nan 8.300 nan 0.000 0.452 152 P HA 0.275 nan 4.420 nan 0.000 0.314 152 P C -0.997 176.317 177.300 0.023 0.000 1.306 152 P CA -0.286 62.405 63.100 -0.681 0.000 0.782 152 P CB 1.310 32.489 31.700 -0.868 0.000 1.337 153 E N 0.183 120.283 120.200 -0.166 0.000 2.392 153 E HA 0.225 4.575 4.350 0.000 0.000 0.259 153 E C -1.794 174.748 176.600 -0.096 0.000 1.108 153 E CA -0.892 55.441 56.400 -0.112 0.000 0.916 153 E CB 0.006 29.495 29.700 -0.352 0.000 0.989 153 E HN 0.434 nan 8.360 nan 0.000 0.432 154 P HA 0.387 nan 4.420 nan 0.000 0.332 154 P C -1.073 176.165 177.300 -0.105 0.000 1.256 154 P CA -0.515 62.541 63.100 -0.074 0.000 0.819 154 P CB 1.412 33.057 31.700 -0.092 0.000 1.377 155 V N -5.029 114.781 119.914 -0.174 0.000 2.925 155 V HA 0.732 4.852 4.120 0.000 0.000 0.311 155 V C -0.828 175.179 176.094 -0.144 0.000 1.104 155 V CA -0.525 61.641 62.300 -0.224 0.000 0.954 155 V CB 1.410 32.948 31.823 -0.475 0.000 1.022 155 V HN 0.448 nan 8.190 nan 0.000 0.427 156 T N 2.983 117.461 114.554 -0.128 0.000 2.791 156 T HA 0.635 4.985 4.350 0.000 0.000 0.288 156 T C -0.453 174.171 174.700 -0.127 0.000 0.999 156 T CA -0.333 61.706 62.100 -0.101 0.000 0.952 156 T CB 1.314 70.133 68.868 -0.082 0.000 0.938 156 T HN 0.753 nan 8.240 nan 0.000 0.444 157 V N 4.715 124.555 119.914 -0.123 0.000 2.370 157 V HA 0.657 4.777 4.120 0.000 0.000 0.283 157 V C 0.624 176.589 176.094 -0.215 0.000 1.023 157 V CA -0.759 61.422 62.300 -0.198 0.000 0.857 157 V CB 1.261 32.985 31.823 -0.164 0.000 0.985 157 V HN 1.065 nan 8.190 nan 0.000 0.443 158 T N 0.526 114.886 114.554 -0.324 0.000 2.930 158 T HA 0.725 5.075 4.350 0.000 0.000 0.290 158 T C -1.277 173.131 174.700 -0.488 0.000 1.052 158 T CA -0.752 61.201 62.100 -0.245 0.000 1.017 158 T CB 1.785 70.580 68.868 -0.123 0.000 1.137 158 T HN 0.453 nan 8.240 nan 0.000 0.511 159 W N 0.753 122.036 121.300 -0.028 0.000 2.587 159 W HA 0.544 5.204 4.660 0.000 0.000 0.324 159 W C -0.109 176.401 176.519 -0.015 0.000 1.040 159 W CA -0.427 56.903 57.345 -0.025 0.000 1.222 159 W CB 0.937 30.373 29.460 -0.039 0.000 1.381 159 W HN 0.796 nan 8.180 nan 0.000 0.483 160 N N 2.001 120.809 118.700 0.180 0.000 2.714 160 N HA -0.235 4.505 4.740 0.000 0.000 0.253 160 N C 0.206 175.751 175.510 0.060 0.000 1.024 160 N CA 1.548 54.668 53.050 0.117 0.000 0.726 160 N CB -1.636 36.934 38.487 0.138 0.000 0.908 160 N HN 0.530 nan 8.380 nan 0.000 0.542 161 S N -2.592 113.116 115.700 0.013 0.000 3.473 161 S HA -0.171 4.299 4.470 0.000 0.000 0.339 161 S C 1.427 176.029 174.600 0.004 0.000 1.148 161 S CA 1.877 60.073 58.200 -0.007 0.000 0.969 161 S CB -1.473 61.727 63.200 0.001 0.000 0.936 161 S HN 1.659 nan 8.310 nan 0.000 0.530 162 G N -0.448 108.365 108.800 0.022 0.000 2.213 162 G HA2 -0.333 3.627 3.960 0.000 0.000 0.236 162 G HA3 -0.333 3.627 3.960 0.000 0.000 0.236 162 G C 0.881 175.808 174.900 0.045 0.000 0.991 162 G CA 0.786 45.905 45.100 0.031 0.000 0.629 162 G HN 1.624 nan 8.290 nan 0.000 0.517 163 S N -0.975 114.755 115.700 0.050 0.000 2.515 163 S HA 0.400 4.870 4.470 0.000 0.000 0.231 163 S C 0.852 175.484 174.600 0.054 0.000 0.987 163 S CA 1.162 59.390 58.200 0.045 0.000 0.936 163 S CB 0.327 63.552 63.200 0.042 0.000 0.766 163 S HN 0.997 nan 8.310 nan 0.000 0.528 164 L N 1.317 122.592 121.223 0.086 0.000 2.313 164 L HA 0.767 5.107 4.340 0.000 0.000 0.273 164 L C 0.707 177.628 176.870 0.086 0.000 1.028 164 L CA 0.184 55.072 54.840 0.080 0.000 0.871 164 L CB 0.603 42.733 42.059 0.118 0.000 1.242 164 L HN 0.204 nan 8.230 nan 0.000 0.434 165 S N 2.153 117.875 115.700 0.036 0.000 2.527 165 S HA 0.465 4.935 4.470 0.000 0.000 0.227 165 S C 1.144 175.732 174.600 -0.021 0.000 1.059 165 S CA 0.628 58.844 58.200 0.027 0.000 0.919 165 S CB -0.158 63.055 63.200 0.020 0.000 0.805 165 S HN 0.661 nan 8.310 nan 0.000 0.500 166 S N 0.567 116.242 115.700 -0.042 0.000 2.548 166 S HA 0.504 4.974 4.470 0.000 0.000 0.277 166 S C 1.241 175.760 174.600 -0.136 0.000 1.315 166 S CA -0.050 58.107 58.200 -0.072 0.000 1.050 166 S CB -0.309 62.860 63.200 -0.053 0.000 0.918 166 S HN 1.837 nan 8.310 nan 0.000 0.497 167 G N 0.660 109.354 108.800 -0.178 0.000 2.149 167 G HA2 -0.053 3.907 3.960 0.000 0.000 0.235 167 G HA3 -0.053 3.907 3.960 0.000 0.000 0.235 167 G C -0.048 174.581 174.900 -0.451 0.000 1.018 167 G CA 0.146 45.074 45.100 -0.286 0.000 0.728 167 G HN 1.394 nan 8.290 nan 0.000 0.508 168 V N 2.193 121.869 119.914 -0.395 0.000 2.448 168 V HA 0.641 4.761 4.120 0.000 0.000 0.295 168 V C -0.321 175.571 176.094 -0.336 0.000 1.025 168 V CA -1.060 61.020 62.300 -0.367 0.000 0.859 168 V CB 1.688 33.455 31.823 -0.093 0.000 0.988 168 V HN 0.373 nan 8.190 nan 0.000 0.431 169 H N 2.065 121.048 119.070 -0.146 0.000 2.547 169 H HA 0.527 5.083 4.556 0.000 0.000 0.342 169 H C -0.543 174.608 175.328 -0.294 0.000 1.048 169 H CA -0.633 55.236 56.048 -0.298 0.000 1.204 169 H CB 2.111 31.542 29.762 -0.551 0.000 1.493 169 H HN 0.499 nan 8.280 nan 0.000 0.511 170 T N 4.757 119.234 114.554 -0.128 0.000 2.809 170 T HA 0.288 4.638 4.350 0.000 0.000 0.296 170 T C 0.225 174.856 174.700 -0.115 0.000 1.015 170 T CA -0.586 61.495 62.100 -0.032 0.000 0.954 170 T CB -0.069 68.832 68.868 0.054 0.000 0.950 170 T HN 0.187 nan 8.240 nan 0.000 0.450 171 F N 3.582 123.601 119.950 0.114 0.000 2.506 171 F HA 0.317 4.844 4.527 0.000 0.000 0.351 171 F C -1.621 174.223 175.800 0.073 0.000 1.136 171 F CA -2.047 56.001 58.000 0.080 0.000 1.298 171 F CB -0.192 38.853 39.000 0.076 0.000 1.145 171 F HN 0.317 nan 8.300 nan 0.000 0.593 172 P HA 0.139 nan 4.420 nan 0.000 0.268 172 P C -0.764 176.635 177.300 0.165 0.000 1.205 172 P CA -0.165 63.022 63.100 0.145 0.000 0.771 172 P CB 0.526 32.294 31.700 0.113 0.000 0.858 173 A N 2.815 125.715 122.820 0.133 0.000 2.386 173 A HA 0.346 4.666 4.320 0.000 0.000 0.246 173 A C -0.235 177.451 177.584 0.170 0.000 1.089 173 A CA 0.034 52.165 52.037 0.156 0.000 0.790 173 A CB 0.124 19.186 19.000 0.103 0.000 1.042 173 A HN 0.386 nan 8.150 nan 0.000 0.497 174 V N 1.681 121.707 119.914 0.186 0.000 2.588 174 V HA 0.380 4.500 4.120 0.000 0.000 0.304 174 V C -0.640 175.542 176.094 0.147 0.000 1.042 174 V CA -0.506 61.884 62.300 0.150 0.000 0.877 174 V CB 1.438 33.309 31.823 0.079 0.000 0.996 174 V HN 0.809 nan 8.190 nan 0.000 0.425 175 L N 4.684 125.968 121.223 0.103 0.000 2.275 175 L HA 0.663 5.003 4.340 0.000 0.000 0.288 175 L C -0.358 176.442 176.870 -0.117 0.000 1.046 175 L CA 0.514 55.277 54.840 -0.127 0.000 0.805 175 L CB 1.228 43.196 42.059 -0.152 0.000 1.193 175 L HN 0.844 nan 8.230 nan 0.000 0.426 176 Q N 4.516 124.214 119.800 -0.170 0.000 2.334 176 Q HA 0.554 4.894 4.340 0.000 0.000 0.249 176 Q C -0.245 175.672 176.000 -0.139 0.000 0.909 176 Q CA 0.295 56.028 55.803 -0.116 0.000 0.823 176 Q CB 1.293 29.990 28.738 -0.070 0.000 1.353 176 Q HN 1.116 nan 8.270 nan 0.000 0.433 177 S N 2.176 117.796 115.700 -0.132 0.000 3.697 177 S HA -0.083 4.387 4.470 0.000 0.000 0.388 177 S C 0.657 175.139 174.600 -0.198 0.000 0.941 177 S CA 1.910 60.028 58.200 -0.137 0.000 1.247 177 S CB -2.730 60.410 63.200 -0.100 0.000 0.904 177 S HN 1.881 nan 8.310 nan 0.000 0.518 178 D N -1.768 118.472 120.400 -0.267 0.000 2.911 178 D HA -0.006 4.634 4.640 0.000 0.000 0.227 178 D C 0.165 176.219 176.300 -0.409 0.000 1.164 178 D CA 1.597 55.339 54.000 -0.430 0.000 0.782 178 D CB -2.031 38.493 40.800 -0.459 0.000 1.094 178 D HN 1.898 nan 8.370 nan 0.000 0.425 179 L N -1.509 119.525 121.223 -0.314 0.000 2.482 179 L HA 0.675 5.015 4.340 0.000 0.000 0.263 179 L C -0.430 176.221 176.870 -0.365 0.000 0.957 179 L CA -1.202 53.500 54.840 -0.229 0.000 0.836 179 L CB 2.155 44.135 42.059 -0.132 0.000 1.324 179 L HN 0.268 nan 8.230 nan 0.000 0.406 180 Y N 0.483 120.583 120.300 -0.333 0.000 2.403 180 Y HA 0.637 5.187 4.550 0.000 0.000 0.323 180 Y C 0.338 175.886 175.900 -0.587 0.000 1.226 180 Y CA -0.314 57.444 58.100 -0.571 0.000 1.235 180 Y CB 2.218 40.074 38.460 -1.007 0.000 1.248 180 Y HN 0.382 nan 8.280 nan 0.000 0.489 181 T N 3.719 118.222 114.554 -0.085 0.000 3.105 181 T HA 0.588 4.938 4.350 0.000 0.000 0.321 181 T C -1.610 173.183 174.700 0.156 0.000 1.135 181 T CA -0.731 61.402 62.100 0.056 0.000 1.053 181 T CB 1.161 70.059 68.868 0.050 0.000 1.133 181 T HN 0.499 nan 8.240 nan 0.000 0.463 182 L N -0.387 120.976 121.223 0.233 0.000 2.491 182 L HA 1.035 5.375 4.340 0.000 0.000 0.254 182 L C -0.834 176.170 176.870 0.224 0.000 1.048 182 L CA -0.754 54.225 54.840 0.232 0.000 0.855 182 L CB 1.701 43.921 42.059 0.269 0.000 1.466 182 L HN 0.492 nan 8.230 nan 0.000 0.409 183 S N -0.182 115.682 115.700 0.274 0.000 2.570 183 S HA 0.824 5.294 4.470 0.000 0.000 0.286 183 S C -1.071 173.795 174.600 0.443 0.000 1.099 183 S CA -0.583 57.797 58.200 0.299 0.000 0.913 183 S CB 1.782 65.115 63.200 0.223 0.000 1.085 183 S HN 0.890 nan 8.310 nan 0.000 0.480 184 S N 1.186 117.121 115.700 0.391 0.000 2.513 184 S HA 0.732 5.202 4.470 0.000 0.000 0.299 184 S C -0.809 174.056 174.600 0.442 0.000 1.087 184 S CA -0.489 57.962 58.200 0.418 0.000 1.012 184 S CB 1.395 64.845 63.200 0.417 0.000 1.044 184 S HN 0.636 nan 8.310 nan 0.000 0.485 185 S N 3.058 118.915 115.700 0.262 0.000 2.482 185 S HA 0.781 5.251 4.470 0.000 0.000 0.303 185 S C -1.179 173.205 174.600 -0.360 0.000 1.091 185 S CA -0.546 57.673 58.200 0.032 0.000 1.057 185 S CB 1.390 64.706 63.200 0.192 0.000 1.031 185 S HN 0.860 nan 8.310 nan 0.000 0.485 186 V N 4.041 123.568 119.914 -0.645 0.000 2.760 186 V HA 0.771 4.891 4.120 0.000 0.000 0.309 186 V C -1.000 174.751 176.094 -0.573 0.000 1.077 186 V CA -0.121 61.664 62.300 -0.859 0.000 0.910 186 V CB 2.340 33.180 31.823 -1.637 0.000 1.008 186 V HN 1.009 nan 8.190 nan 0.000 0.424 187 T N 6.021 120.313 114.554 -0.437 0.000 2.840 187 T HA 0.686 5.036 4.350 0.000 0.000 0.287 187 T C -0.627 173.931 174.700 -0.237 0.000 0.991 187 T CA -0.284 61.637 62.100 -0.297 0.000 0.964 187 T CB 1.327 70.067 68.868 -0.213 0.000 0.954 187 T HN 1.118 nan 8.240 nan 0.000 0.438 188 V N 1.534 121.330 119.914 -0.196 0.000 3.102 188 V HA 0.818 4.938 4.120 0.000 0.000 0.312 188 V C -3.124 172.935 176.094 -0.058 0.000 1.135 188 V CA -3.484 58.746 62.300 -0.118 0.000 1.022 188 V CB 1.718 33.481 31.823 -0.100 0.000 1.056 188 V HN 0.449 nan 8.190 nan 0.000 0.436 189 P HA 0.146 nan 4.420 nan 0.000 0.264 189 P C 1.066 178.391 177.300 0.041 0.000 1.193 189 P CA 0.688 63.792 63.100 0.006 0.000 0.763 189 P CB 0.881 32.588 31.700 0.012 0.000 0.810 190 S N 1.942 117.670 115.700 0.046 0.000 2.402 190 S HA -0.219 4.251 4.470 0.000 0.000 0.233 190 S C 1.819 176.487 174.600 0.113 0.000 1.030 190 S CA 1.722 59.978 58.200 0.093 0.000 1.003 190 S CB -1.360 61.884 63.200 0.072 0.000 0.813 190 S HN 0.534 nan 8.310 nan 0.000 0.477 191 S N 2.197 117.940 115.700 0.071 0.000 2.447 191 S HA -0.070 4.400 4.470 0.000 0.000 0.233 191 S C 1.926 176.567 174.600 0.068 0.000 1.006 191 S CA 0.963 59.198 58.200 0.057 0.000 0.957 191 S CB -0.845 62.376 63.200 0.035 0.000 0.773 191 S HN 0.815 nan 8.310 nan 0.000 0.507 192 S N -1.240 114.516 115.700 0.093 0.000 2.496 192 S HA 0.137 4.607 4.470 0.000 0.000 0.224 192 S C -0.006 174.702 174.600 0.180 0.000 0.996 192 S CA -0.563 57.700 58.200 0.104 0.000 0.927 192 S CB -0.490 62.761 63.200 0.086 0.000 0.774 192 S HN 0.748 nan 8.310 nan 0.000 0.524 193 W N 2.846 124.142 121.300 -0.007 0.000 2.736 193 W HA 0.586 5.246 4.660 0.000 0.000 0.335 193 W C -2.545 173.975 176.519 0.002 0.000 1.059 193 W CA -2.116 55.228 57.345 -0.002 0.000 1.226 193 W CB 1.829 31.283 29.460 -0.009 0.000 1.416 193 W HN -0.148 nan 8.180 nan 0.000 0.505 194 P HA 0.051 nan 4.420 nan 0.000 0.257 194 P C 0.801 177.930 177.300 -0.284 0.000 1.325 194 P CA 0.437 62.987 63.100 -0.916 0.000 0.850 194 P CB 0.632 31.598 31.700 -1.223 0.000 1.324 195 S N 0.714 116.331 115.700 -0.137 0.000 2.359 195 S HA -0.138 4.332 4.470 0.000 0.000 0.223 195 S C 0.820 175.417 174.600 -0.004 0.000 1.039 195 S CA 1.266 59.431 58.200 -0.057 0.000 1.042 195 S CB -0.387 62.799 63.200 -0.023 0.000 0.915 195 S HN 0.455 nan 8.310 nan 0.000 0.439 196 E N 1.282 121.512 120.200 0.050 0.000 2.146 196 E HA 0.289 4.639 4.350 0.000 0.000 0.282 196 E C -0.377 176.313 176.600 0.149 0.000 0.989 196 E CA -0.243 56.207 56.400 0.083 0.000 0.799 196 E CB 1.281 31.032 29.700 0.085 0.000 1.088 196 E HN 0.014 nan 8.360 nan 0.000 0.397 197 T N 1.846 116.477 114.554 0.129 0.000 2.937 197 T HA 0.105 4.455 4.350 0.000 0.000 0.316 197 T C -0.395 174.441 174.700 0.227 0.000 1.079 197 T CA -0.143 62.065 62.100 0.179 0.000 1.131 197 T CB 0.316 69.257 68.868 0.122 0.000 1.000 197 T HN 0.162 nan 8.240 nan 0.000 0.549 198 V N 5.081 125.172 119.914 0.295 0.000 2.524 198 V HA 0.484 4.604 4.120 0.000 0.000 0.297 198 V C -0.138 176.145 176.094 0.314 0.000 1.035 198 V CA -0.717 61.751 62.300 0.279 0.000 0.867 198 V CB 2.151 34.082 31.823 0.180 0.000 1.004 198 V HN 1.083 nan 8.190 nan 0.000 0.426 199 T N 3.273 118.006 114.554 0.299 0.000 2.893 199 T HA 0.445 4.795 4.350 0.000 0.000 0.293 199 T C -0.360 174.349 174.700 0.015 0.000 1.027 199 T CA -0.506 61.701 62.100 0.179 0.000 0.988 199 T CB 1.575 70.494 68.868 0.086 0.000 1.043 199 T HN 0.925 nan 8.240 nan 0.000 0.461 200 C N 2.458 121.583 119.300 -0.292 0.000 2.341 200 C HA 0.768 5.228 4.460 0.000 0.000 0.338 200 C C -0.218 174.490 174.990 -0.470 0.000 1.257 200 C CA -1.086 57.401 59.018 -0.885 0.000 1.883 200 C CB -0.912 26.026 27.740 -1.337 0.000 2.334 200 C HN 0.913 nan 8.230 nan 0.000 0.524 201 N N 1.926 120.353 118.700 -0.454 0.000 2.417 201 N HA 0.589 5.329 4.740 0.000 0.000 0.274 201 N C -1.197 174.153 175.510 -0.266 0.000 0.987 201 N CA -0.538 52.352 53.050 -0.267 0.000 0.912 201 N CB 1.901 40.275 38.487 -0.187 0.000 1.177 201 N HN 0.626 nan 8.380 nan 0.000 0.490 202 V N 1.422 121.212 119.914 -0.206 0.000 2.378 202 V HA 0.703 4.823 4.120 0.000 0.000 0.288 202 V C -0.214 175.800 176.094 -0.134 0.000 1.016 202 V CA -0.789 61.400 62.300 -0.186 0.000 0.840 202 V CB 1.053 32.762 31.823 -0.190 0.000 0.994 202 V HN 0.801 nan 8.190 nan 0.000 0.431 203 A N 3.427 126.174 122.820 -0.121 0.000 2.304 203 A HA 0.651 4.971 4.320 0.000 0.000 0.323 203 A C -0.326 177.223 177.584 -0.058 0.000 1.195 203 A CA -0.439 51.549 52.037 -0.081 0.000 0.826 203 A CB 0.472 19.423 19.000 -0.081 0.000 1.184 203 A HN 0.974 nan 8.150 nan 0.000 0.496 204 H N 5.597 124.576 119.070 -0.152 0.000 2.541 204 H HA 0.237 4.793 4.556 0.000 0.000 0.246 204 H C -1.967 173.301 175.328 -0.101 0.000 1.341 204 H CA -1.858 54.089 56.048 -0.168 0.000 1.469 204 H CB 1.382 31.042 29.762 -0.170 0.000 1.472 204 H HN 0.512 nan 8.280 nan 0.000 0.503 205 P HA -0.229 nan 4.420 nan 0.000 0.218 205 P C 1.348 178.471 177.300 -0.295 0.000 1.152 205 P CA 1.647 64.612 63.100 -0.225 0.000 0.857 205 P CB 0.182 31.782 31.700 -0.167 0.000 0.787 206 A N 0.338 122.839 122.820 -0.531 0.000 2.070 206 A HA -0.112 4.208 4.320 0.000 0.000 0.220 206 A C 2.073 179.514 177.584 -0.239 0.000 1.159 206 A CA 2.070 53.867 52.037 -0.400 0.000 0.656 206 A CB -1.043 17.686 19.000 -0.451 0.000 0.800 206 A HN 0.453 nan 8.150 nan 0.000 0.453 207 S N -2.820 112.738 115.700 -0.238 0.000 2.730 207 S HA 0.324 4.794 4.470 0.000 0.000 0.244 207 S C 0.443 175.044 174.600 0.003 0.000 1.022 207 S CA 0.661 58.865 58.200 0.007 0.000 1.014 207 S CB -0.202 63.127 63.200 0.215 0.000 0.963 207 S HN 0.679 nan 8.310 nan 0.000 0.540 208 S N 1.560 117.229 115.700 -0.052 0.000 3.581 208 S HA -0.140 4.330 4.470 0.000 0.000 0.354 208 S C 0.340 174.935 174.600 -0.009 0.000 1.059 208 S CA 1.103 59.283 58.200 -0.032 0.000 1.060 208 S CB -2.470 60.718 63.200 -0.019 0.000 0.908 208 S HN 1.206 nan 8.310 nan 0.000 0.475 209 T N -1.462 113.098 114.554 0.009 0.000 2.856 209 T HA 0.706 5.056 4.350 0.000 0.000 0.283 209 T C -0.892 173.806 174.700 -0.004 0.000 1.008 209 T CA -0.874 61.235 62.100 0.016 0.000 0.997 209 T CB 2.314 71.208 68.868 0.045 0.000 0.992 209 T HN 0.298 nan 8.240 nan 0.000 0.454 210 K N 2.731 123.118 120.400 -0.022 0.000 2.668 210 K HA 0.554 4.874 4.320 0.000 0.000 0.246 210 K C -0.951 175.620 176.600 -0.048 0.000 0.976 210 K CA -0.815 55.445 56.287 -0.044 0.000 0.902 210 K CB 1.567 34.039 32.500 -0.046 0.000 1.172 210 K HN 0.764 nan 8.250 nan 0.000 0.452 211 V N -0.217 119.658 119.914 -0.065 0.000 2.815 211 V HA 0.644 4.764 4.120 0.000 0.000 0.314 211 V C -0.713 175.331 176.094 -0.083 0.000 1.064 211 V CA -0.709 61.553 62.300 -0.064 0.000 0.952 211 V CB 1.869 33.654 31.823 -0.063 0.000 1.020 211 V HN 0.624 nan 8.190 nan 0.000 0.439 212 D N 1.789 122.150 120.400 -0.064 0.000 2.272 212 D HA 0.692 5.332 4.640 0.000 0.000 0.247 212 D C -0.875 175.396 176.300 -0.050 0.000 0.990 212 D CA -0.370 53.588 54.000 -0.069 0.000 0.931 212 D CB 2.169 42.944 40.800 -0.042 0.000 1.195 212 D HN 0.722 nan 8.370 nan 0.000 0.477 213 K N 1.106 121.478 120.400 -0.047 0.000 2.695 213 K HA 0.166 4.486 4.320 0.000 0.000 0.255 213 K C -1.203 175.427 176.600 0.050 0.000 1.016 213 K CA -0.558 55.730 56.287 0.001 0.000 0.928 213 K CB 1.048 33.542 32.500 -0.010 0.000 1.235 213 K HN 0.208 nan 8.250 nan 0.000 0.467 214 K N 5.045 125.496 120.400 0.086 0.000 2.298 214 K HA 0.288 4.609 4.320 0.000 0.000 0.280 214 K C -0.356 176.361 176.600 0.194 0.000 1.032 214 K CA -0.529 55.841 56.287 0.139 0.000 0.958 214 K CB 0.534 33.105 32.500 0.118 0.000 0.978 214 K HN 0.537 nan 8.250 nan 0.000 0.472 215 I N 6.466 127.202 120.570 0.277 0.000 2.307 215 I HA 0.132 4.302 4.170 0.000 0.000 0.289 215 I C 0.029 176.458 176.117 0.521 0.000 1.021 215 I CA -0.604 60.895 61.300 0.332 0.000 1.224 215 I CB 0.505 38.659 38.000 0.257 0.000 1.376 215 I HN 0.372 nan 8.210 nan 0.000 0.470 216 V N 5.388 125.546 119.914 0.407 0.000 2.815 216 V HA 0.715 4.835 4.120 0.000 0.000 0.314 216 V C -2.584 173.709 176.094 0.332 0.000 1.064 216 V CA -2.453 60.037 62.300 0.317 0.000 0.952 216 V CB 1.518 33.416 31.823 0.125 0.000 1.020 216 V HN 0.437 nan 8.190 nan 0.000 0.439 217 P HA 0.177 nan 4.420 nan 0.000 0.266 217 P C -0.523 176.844 177.300 0.112 0.000 1.193 217 P CA 0.115 63.270 63.100 0.093 0.000 0.770 217 P CB 0.249 31.823 31.700 -0.210 0.000 0.836 218 R N 1.651 122.233 120.500 0.138 0.000 2.316 218 R HA 0.542 4.882 4.340 0.000 0.000 0.314 218 R C 0.466 176.796 176.300 0.050 0.000 1.069 218 R CA 0.580 56.735 56.100 0.092 0.000 0.959 218 R CB -0.311 30.043 30.300 0.091 0.000 0.987 218 R HN 0.690 nan 8.270 nan 0.000 0.446 219 D N 0.000 120.421 120.400 0.035 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.011 54.000 0.018 0.000 0.868 219 D CB 0.000 40.801 40.800 0.002 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683