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 1kn2_1_H DATA FIRST_RESID 1 DATA SEQUENCE EMQLQQSGAE LLRPGTSVKL ScKTSGYIFT SYWIHWVKQR SGQGLEWIAR DATA SEQUENCE IPGTGSTYYN EKFKGKATLT ADKSSSTAYM QLKSEDSAVY FcTRWGFIPM DATA SEQUENCE DYWGQGTLVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.513 176.600 -0.144 0.000 1.382 1 E CA 0.000 56.354 56.400 -0.076 0.000 0.976 1 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 2 M N 2.880 122.283 119.600 -0.328 0.000 2.146 2 M HA 0.293 4.773 4.480 -0.000 0.000 0.352 2 M C -0.967 175.082 176.300 -0.417 0.000 1.343 2 M CA 0.415 55.418 55.300 -0.495 0.000 1.115 2 M CB 0.162 32.091 32.600 -1.117 0.000 1.657 2 M HN 0.664 nan 8.290 nan 0.000 0.471 3 Q N 4.023 123.729 119.800 -0.158 0.000 2.379 3 Q HA 0.643 4.983 4.340 -0.000 0.000 0.278 3 Q C -1.779 174.233 176.000 0.019 0.000 1.068 3 Q CA -0.861 54.911 55.803 -0.052 0.000 0.816 3 Q CB 2.965 31.688 28.738 -0.025 0.000 1.387 3 Q HN 0.620 nan 8.270 nan 0.000 0.413 4 L N 2.136 123.391 121.223 0.053 0.000 2.376 4 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 4 L C -1.054 175.847 176.870 0.052 0.000 0.987 4 L CA -0.303 54.572 54.840 0.058 0.000 0.828 4 L CB 1.956 44.059 42.059 0.074 0.000 1.249 4 L HN 0.503 nan 8.230 nan 0.000 0.409 5 Q N 2.744 122.558 119.800 0.024 0.000 2.333 5 Q HA 0.571 4.911 4.340 -0.000 0.000 0.268 5 Q C -1.039 174.979 176.000 0.030 0.000 1.007 5 Q CA -0.421 55.400 55.803 0.030 0.000 0.810 5 Q CB 2.235 30.980 28.738 0.012 0.000 1.264 5 Q HN 0.462 nan 8.270 nan 0.000 0.452 6 Q N 0.590 120.422 119.800 0.054 0.000 2.205 6 Q HA 0.525 4.865 4.340 -0.000 0.000 0.249 6 Q C -0.273 175.767 176.000 0.067 0.000 0.948 6 Q CA -0.749 55.098 55.803 0.073 0.000 0.895 6 Q CB 1.548 30.344 28.738 0.097 0.000 1.249 6 Q HN 0.731 nan 8.270 nan 0.000 0.458 7 S N -0.096 115.655 115.700 0.084 0.000 2.589 7 S HA 0.348 4.818 4.470 -0.000 0.000 0.265 7 S C 0.518 175.149 174.600 0.052 0.000 1.342 7 S CA -0.614 57.626 58.200 0.066 0.000 1.005 7 S CB 0.423 63.672 63.200 0.081 0.000 0.909 7 S HN 0.714 nan 8.310 nan 0.000 0.555 8 G N -0.317 108.503 108.800 0.032 0.000 2.651 8 G HA2 0.498 4.458 3.960 -0.000 0.000 0.260 8 G HA3 0.498 4.458 3.960 -0.000 0.000 0.260 8 G C 0.216 175.125 174.900 0.015 0.000 1.216 8 G CA -0.518 44.591 45.100 0.015 0.000 0.913 8 G HN 1.184 nan 8.290 nan 0.000 0.535 9 A N -0.103 122.717 122.820 -0.000 0.000 2.555 9 A HA 0.408 4.728 4.320 -0.000 0.000 0.233 9 A C 0.374 177.958 177.584 -0.001 0.000 1.060 9 A CA 0.416 52.452 52.037 -0.002 0.000 0.759 9 A CB 0.160 19.145 19.000 -0.025 0.000 0.995 9 A HN 0.546 nan 8.150 nan 0.000 0.506 10 E N 0.885 121.094 120.200 0.014 0.000 2.222 10 E HA 0.387 4.737 4.350 -0.000 0.000 0.267 10 E C -1.350 175.261 176.600 0.019 0.000 0.884 10 E CA -0.556 55.852 56.400 0.014 0.000 0.764 10 E CB 2.168 31.882 29.700 0.023 0.000 1.169 10 E HN 0.600 nan 8.360 nan 0.000 0.413 11 L N 4.553 125.787 121.223 0.017 0.000 2.298 11 L HA 0.354 4.694 4.340 -0.000 0.000 0.284 11 L C -1.546 175.359 176.870 0.057 0.000 1.013 11 L CA -0.722 54.143 54.840 0.041 0.000 0.824 11 L CB 0.482 42.564 42.059 0.038 0.000 1.221 11 L HN 0.247 nan 8.230 nan 0.000 0.418 12 L N 5.050 126.315 121.223 0.070 0.000 2.362 12 L HA 0.590 4.929 4.340 -0.000 0.000 0.271 12 L C -0.001 176.911 176.870 0.070 0.000 1.002 12 L CA -0.743 54.131 54.840 0.058 0.000 0.818 12 L CB 1.592 43.677 42.059 0.043 0.000 1.298 12 L HN 0.576 nan 8.230 nan 0.000 0.420 13 R N 2.023 122.556 120.500 0.055 0.000 2.490 13 R HA 0.372 4.712 4.340 -0.000 0.000 0.280 13 R C -2.244 174.081 176.300 0.041 0.000 1.077 13 R CA -2.330 53.801 56.100 0.052 0.000 1.065 13 R CB -0.091 30.233 30.300 0.040 0.000 1.003 13 R HN 0.284 nan 8.270 nan 0.000 0.470 14 P HA 0.022 nan 4.420 nan 0.000 0.265 14 P C 0.703 178.016 177.300 0.021 0.000 1.193 14 P CA 0.926 64.046 63.100 0.033 0.000 0.765 14 P CB 0.507 32.225 31.700 0.030 0.000 0.823 15 G N 1.204 110.014 108.800 0.017 0.000 2.225 15 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.254 15 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.254 15 G C 0.518 175.420 174.900 0.003 0.000 0.988 15 G CA 0.542 45.646 45.100 0.008 0.000 0.625 15 G HN 0.804 nan 8.290 nan 0.000 0.527 16 T N -1.318 113.239 114.554 0.005 0.000 2.867 16 T HA 0.784 5.134 4.350 -0.000 0.000 0.286 16 T C 0.455 175.149 174.700 -0.009 0.000 1.022 16 T CA 0.717 62.816 62.100 -0.002 0.000 0.933 16 T CB 1.781 70.651 68.868 0.003 0.000 1.280 16 T HN 1.709 nan 8.240 nan 0.000 0.566 17 S N -1.095 114.593 115.700 -0.019 0.000 2.627 17 S HA 0.781 5.251 4.470 -0.000 0.000 0.283 17 S C -0.895 173.681 174.600 -0.040 0.000 1.127 17 S CA -0.681 57.499 58.200 -0.034 0.000 0.863 17 S CB 1.372 64.546 63.200 -0.044 0.000 1.121 17 S HN 1.366 nan 8.310 nan 0.000 0.479 18 V N -1.083 118.794 119.914 -0.062 0.000 3.007 18 V HA 0.729 4.849 4.120 -0.000 0.000 0.311 18 V C -0.859 175.181 176.094 -0.090 0.000 1.120 18 V CA -0.980 61.282 62.300 -0.064 0.000 0.980 18 V CB 1.675 33.461 31.823 -0.062 0.000 1.033 18 V HN 1.089 nan 8.190 nan 0.000 0.429 19 K N 2.371 122.733 120.400 -0.063 0.000 2.394 19 K HA 0.687 5.007 4.320 -0.000 0.000 0.260 19 K C -1.349 175.257 176.600 0.009 0.000 0.967 19 K CA -0.600 55.655 56.287 -0.054 0.000 0.855 19 K CB 1.335 33.800 32.500 -0.058 0.000 1.101 19 K HN 0.756 nan 8.250 nan 0.000 0.433 20 L N 2.944 124.154 121.223 -0.021 0.000 2.334 20 L HA 0.406 4.746 4.340 -0.000 0.000 0.277 20 L C 0.251 177.255 176.870 0.223 0.000 1.075 20 L CA -0.659 54.220 54.840 0.066 0.000 0.804 20 L CB 1.654 43.710 42.059 -0.005 0.000 1.174 20 L HN 0.701 nan 8.230 nan 0.000 0.438 21 S N 0.710 116.561 115.700 0.251 0.000 2.568 21 S HA 0.553 5.023 4.470 -0.000 0.000 0.302 21 S C -0.724 173.981 174.600 0.176 0.000 1.082 21 S CA -0.802 57.499 58.200 0.169 0.000 1.009 21 S CB 1.954 65.212 63.200 0.096 0.000 1.069 21 S HN 0.715 nan 8.310 nan 0.000 0.500 22 c N 3.475 122.107 118.600 0.055 0.000 2.801 22 c HA 0.551 5.121 4.570 -0.000 0.000 0.296 22 c C -0.392 173.648 174.090 -0.083 0.000 1.054 22 c CA -0.608 55.727 56.329 0.010 0.000 1.442 22 c CB -0.603 41.875 42.510 -0.054 0.000 1.860 22 c HN 1.046 nan 8.230 nan 0.000 0.459 23 K N 4.262 124.607 120.400 -0.092 0.000 2.276 23 K HA 0.493 4.813 4.320 -0.000 0.000 0.285 23 K C 0.410 176.947 176.600 -0.106 0.000 1.062 23 K CA 0.258 56.458 56.287 -0.146 0.000 0.918 23 K CB 0.902 33.334 32.500 -0.112 0.000 1.055 23 K HN 0.837 nan 8.250 nan 0.000 0.477 24 T N 0.152 114.607 114.554 -0.165 0.000 2.952 24 T HA 0.642 4.992 4.350 -0.000 0.000 0.286 24 T C -0.383 174.230 174.700 -0.145 0.000 1.024 24 T CA -0.680 61.380 62.100 -0.068 0.000 1.029 24 T CB 1.533 70.454 68.868 0.088 0.000 1.094 24 T HN 0.610 nan 8.240 nan 0.000 0.515 25 S N -1.057 114.603 115.700 -0.066 0.000 2.587 25 S HA 0.681 5.151 4.470 -0.000 0.000 0.269 25 S C 0.605 175.197 174.600 -0.014 0.000 1.154 25 S CA -0.179 57.965 58.200 -0.094 0.000 0.824 25 S CB 0.916 64.069 63.200 -0.078 0.000 1.118 25 S HN 2.413 nan 8.310 nan 0.000 0.462 26 G N -0.048 108.735 108.800 -0.028 0.000 2.175 26 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.244 26 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.244 26 G C -0.271 174.692 174.900 0.105 0.000 0.982 26 G CA 0.883 45.991 45.100 0.013 0.000 0.641 26 G HN 2.204 nan 8.290 nan 0.000 0.527 27 Y N -1.902 118.370 120.300 -0.048 0.000 2.689 27 Y HA 0.718 5.267 4.550 -0.000 0.000 0.333 27 Y C -0.343 175.613 175.900 0.094 0.000 1.208 27 Y CA -2.142 55.955 58.100 -0.004 0.000 1.055 27 Y CB 0.656 39.057 38.460 -0.098 0.000 1.304 27 Y HN 0.091 nan 8.280 nan 0.000 0.455 28 I N 4.049 124.724 120.570 0.176 0.000 2.372 28 I HA 0.024 4.194 4.170 -0.000 0.000 0.298 28 I C 0.869 177.026 176.117 0.067 0.000 1.137 28 I CA 0.210 61.570 61.300 0.100 0.000 1.314 28 I CB -0.094 38.013 38.000 0.179 0.000 1.444 28 I HN 0.752 nan 8.210 nan 0.000 0.541 29 F N 5.241 124.952 119.950 -0.398 0.000 2.087 29 F HA -0.347 4.180 4.527 -0.000 0.000 0.299 29 F C 2.612 178.401 175.800 -0.018 0.000 1.100 29 F CA 2.462 60.244 58.000 -0.364 0.000 1.226 29 F CB -0.369 38.448 39.000 -0.305 0.000 0.983 29 F HN 0.580 nan 8.300 nan 0.000 0.479 30 T N -3.350 111.160 114.554 -0.073 0.000 3.051 30 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 30 T C 1.775 176.367 174.700 -0.180 0.000 1.127 30 T CA 1.158 63.147 62.100 -0.185 0.000 1.107 30 T CB -0.570 68.251 68.868 -0.078 0.000 0.898 30 T HN 0.237 nan 8.240 nan 0.000 0.517 31 S N 0.116 115.767 115.700 -0.081 0.000 2.556 31 S HA 0.324 4.794 4.470 -0.000 0.000 0.216 31 S C -0.684 173.614 174.600 -0.503 0.000 0.970 31 S CA -0.519 57.511 58.200 -0.283 0.000 0.912 31 S CB -0.154 62.843 63.200 -0.338 0.000 0.790 31 S HN 0.628 nan 8.310 nan 0.000 0.504 32 Y N -0.985 119.314 120.300 -0.002 0.000 2.524 32 Y HA 0.439 4.989 4.550 -0.000 0.000 0.347 32 Y C -0.733 175.191 175.900 0.040 0.000 1.005 32 Y CA -1.888 56.258 58.100 0.077 0.000 1.025 32 Y CB 0.691 39.248 38.460 0.160 0.000 1.275 32 Y HN 0.105 nan 8.280 nan 0.000 0.460 33 W N 3.670 125.123 121.300 0.256 0.000 2.190 33 W HA 0.458 5.118 4.660 -0.000 0.000 0.330 33 W C -0.394 176.299 176.519 0.291 0.000 1.299 33 W CA 0.001 57.480 57.345 0.224 0.000 1.215 33 W CB 0.382 30.011 29.460 0.282 0.000 1.147 33 W HN 0.160 nan 8.180 nan 0.000 0.563 34 I N 3.916 124.737 120.570 0.419 0.000 2.378 34 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 34 I C 0.075 176.370 176.117 0.297 0.000 0.992 34 I CA -0.877 60.603 61.300 0.299 0.000 1.154 34 I CB 1.122 39.226 38.000 0.173 0.000 1.315 34 I HN 0.400 nan 8.210 nan 0.000 0.448 35 H N 4.224 123.322 119.070 0.047 0.000 2.573 35 H HA 0.338 4.894 4.556 -0.000 0.000 0.351 35 H C -1.483 173.744 175.328 -0.168 0.000 1.163 35 H CA -0.590 55.492 56.048 0.056 0.000 1.205 35 H CB 2.331 32.160 29.762 0.111 0.000 1.605 35 H HN 0.464 nan 8.280 nan 0.000 0.525 36 W N 1.256 122.517 121.300 -0.065 0.000 2.656 36 W HA 0.465 5.125 4.660 0.000 0.000 0.327 36 W C -0.913 175.531 176.519 -0.126 0.000 1.041 36 W CA -0.425 56.885 57.345 -0.057 0.000 1.229 36 W CB 1.657 31.057 29.460 -0.099 0.000 1.397 36 W HN 0.156 nan 8.180 nan 0.000 0.479 37 V N 3.177 123.265 119.914 0.291 0.000 2.735 37 V HA 0.480 4.600 4.120 -0.000 0.000 0.310 37 V C -0.469 175.812 176.094 0.312 0.000 1.061 37 V CA -1.516 60.949 62.300 0.276 0.000 0.913 37 V CB 1.961 34.042 31.823 0.431 0.000 1.005 37 V HN 0.414 nan 8.190 nan 0.000 0.428 38 K N 3.162 123.656 120.400 0.156 0.000 2.207 38 K HA 0.647 4.966 4.320 -0.000 0.000 0.255 38 K C -0.962 175.668 176.600 0.049 0.000 0.941 38 K CA -0.602 55.670 56.287 -0.024 0.000 0.825 38 K CB 1.841 34.296 32.500 -0.074 0.000 1.119 38 K HN 0.761 nan 8.250 nan 0.000 0.430 39 Q N 3.965 123.742 119.800 -0.040 0.000 2.309 39 Q HA 0.299 4.639 4.340 -0.000 0.000 0.270 39 Q C -1.398 174.588 176.000 -0.024 0.000 1.023 39 Q CA -0.681 55.154 55.803 0.054 0.000 0.758 39 Q CB 1.444 30.307 28.738 0.209 0.000 1.247 39 Q HN 0.527 nan 8.270 nan 0.000 0.455 40 R N 1.440 121.949 120.500 0.015 0.000 2.532 40 R HA 0.325 4.665 4.340 -0.000 0.000 0.295 40 R C -0.320 176.001 176.300 0.036 0.000 0.968 40 R CA -0.011 56.099 56.100 0.016 0.000 0.916 40 R CB 1.507 31.829 30.300 0.036 0.000 1.124 40 R HN 0.969 nan 8.270 nan 0.000 0.463 41 S N 1.018 116.740 115.700 0.037 0.000 3.229 41 S HA -0.250 4.220 4.470 -0.000 0.000 0.319 41 S C 0.810 175.437 174.600 0.045 0.000 0.897 41 S CA 0.293 58.520 58.200 0.045 0.000 1.333 41 S CB -1.940 61.288 63.200 0.046 0.000 0.914 41 S HN 1.246 nan 8.310 nan 0.000 0.498 42 G N 2.202 111.030 108.800 0.047 0.000 2.523 42 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.271 42 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.271 42 G C -0.130 174.797 174.900 0.046 0.000 1.146 42 G CA 0.162 45.289 45.100 0.046 0.000 0.961 42 G HN 1.701 nan 8.290 nan 0.000 0.549 43 Q N 1.117 120.939 119.800 0.036 0.000 2.286 43 Q HA 0.492 4.832 4.340 -0.000 0.000 0.265 43 Q C 0.328 176.352 176.000 0.041 0.000 1.080 43 Q CA 0.109 55.931 55.803 0.032 0.000 0.906 43 Q CB 0.721 29.471 28.738 0.020 0.000 1.227 43 Q HN 2.167 nan 8.270 nan 0.000 0.409 44 G N 4.136 112.967 108.800 0.052 0.000 3.411 44 G HA2 0.194 4.154 3.960 -0.000 0.000 0.241 44 G HA3 0.194 4.154 3.960 -0.000 0.000 0.241 44 G C -0.793 174.157 174.900 0.083 0.000 3.906 44 G CA -0.798 44.339 45.100 0.062 0.000 0.435 44 G HN 0.533 nan 8.290 nan 0.000 0.284 45 L N 0.735 122.013 121.223 0.091 0.000 2.350 45 L HA 0.688 5.028 4.340 -0.000 0.000 0.275 45 L C 0.324 177.286 176.870 0.152 0.000 1.099 45 L CA -0.437 54.477 54.840 0.124 0.000 0.808 45 L CB 1.587 43.714 42.059 0.114 0.000 1.149 45 L HN 0.318 nan 8.230 nan 0.000 0.442 46 E N 1.373 121.685 120.200 0.186 0.000 2.308 46 E HA 0.153 4.503 4.350 -0.000 0.000 0.275 46 E C -1.813 174.931 176.600 0.240 0.000 0.890 46 E CA -0.729 55.813 56.400 0.237 0.000 0.754 46 E CB 2.503 32.377 29.700 0.290 0.000 1.207 46 E HN 0.435 nan 8.360 nan 0.000 0.426 47 W N 5.147 126.506 121.300 0.098 0.000 2.322 47 W HA 0.321 4.981 4.660 -0.000 0.000 0.307 47 W C -0.158 176.381 176.519 0.033 0.000 1.220 47 W CA -0.125 57.249 57.345 0.049 0.000 1.210 47 W CB 0.429 29.888 29.460 -0.001 0.000 1.223 47 W HN 0.624 nan 8.180 nan 0.000 0.511 48 I N 4.183 124.239 120.570 -0.857 0.000 2.594 48 I HA 0.351 4.521 4.170 -0.000 0.000 0.237 48 I C 1.064 176.515 176.117 -1.110 0.000 1.071 48 I CA 0.553 61.288 61.300 -0.943 0.000 1.427 48 I CB -0.443 37.088 38.000 -0.781 0.000 1.218 48 I HN 0.485 nan 8.210 nan 0.000 0.444 49 A N 0.478 122.506 122.820 -1.320 0.000 2.540 49 A HA 0.741 5.061 4.320 -0.000 0.000 0.291 49 A C -1.338 175.924 177.584 -0.536 0.000 1.083 49 A CA -0.701 50.730 52.037 -1.011 0.000 0.650 49 A CB 1.248 19.851 19.000 -0.663 0.000 1.292 49 A HN 0.297 nan 8.150 nan 0.000 0.435 50 R N 0.343 120.741 120.500 -0.170 0.000 2.725 50 R HA 0.891 5.231 4.340 -0.000 0.000 0.277 50 R C -0.970 175.489 176.300 0.265 0.000 0.987 50 R CA -0.566 55.540 56.100 0.009 0.000 0.901 50 R CB 1.691 31.817 30.300 -0.290 0.000 1.207 50 R HN 0.949 nan 8.270 nan 0.000 0.463 51 I N 0.890 121.671 120.570 0.350 0.000 4.020 51 I HA 0.563 4.733 4.170 -0.000 0.000 0.256 51 I C -2.402 173.707 176.117 -0.014 0.000 1.058 51 I CA -2.102 59.334 61.300 0.226 0.000 1.397 51 I CB 2.887 40.955 38.000 0.113 0.000 1.298 51 I HN 0.518 nan 8.210 nan 0.000 0.416 52 P HA 0.257 nan 4.420 nan 0.000 0.427 52 P C 0.820 177.961 177.300 -0.265 0.000 1.088 52 P CA 0.477 63.340 63.100 -0.395 0.000 1.694 52 P CB 0.821 31.957 31.700 -0.941 0.000 1.305 53 G N 0.540 109.162 108.800 -0.297 0.000 2.442 53 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 53 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 53 G C 1.325 176.140 174.900 -0.140 0.000 1.141 53 G CA 2.211 47.195 45.100 -0.193 0.000 0.763 53 G HN 0.407 nan 8.290 nan 0.000 0.554 54 T N -4.670 109.783 114.554 -0.170 0.000 2.959 54 T HA 0.420 4.770 4.350 -0.000 0.000 0.254 54 T C 1.802 176.455 174.700 -0.077 0.000 1.003 54 T CA 0.894 62.930 62.100 -0.106 0.000 0.950 54 T CB 0.545 69.353 68.868 -0.100 0.000 1.090 54 T HN 1.441 nan 8.240 nan 0.000 0.503 55 G N 1.353 110.093 108.800 -0.099 0.000 2.157 55 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 55 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 55 G C 0.175 175.056 174.900 -0.033 0.000 0.979 55 G CA 0.274 45.347 45.100 -0.045 0.000 0.650 55 G HN 0.997 nan 8.290 nan 0.000 0.529 56 S N 1.062 116.725 115.700 -0.061 0.000 2.516 56 S HA 0.570 5.039 4.470 -0.000 0.000 0.282 56 S C 0.664 175.323 174.600 0.098 0.000 1.286 56 S CA 1.177 59.383 58.200 0.011 0.000 1.066 56 S CB 0.433 63.675 63.200 0.070 0.000 0.884 56 S HN 1.519 nan 8.310 nan 0.000 0.491 57 T N 3.042 117.619 114.554 0.038 0.000 2.893 57 T HA 0.655 5.005 4.350 -0.000 0.000 0.291 57 T C -1.398 173.194 174.700 -0.179 0.000 1.028 57 T CA -0.666 61.443 62.100 0.015 0.000 0.995 57 T CB 0.968 69.750 68.868 -0.144 0.000 1.051 57 T HN 0.518 nan 8.240 nan 0.000 0.470 58 Y N 0.503 120.758 120.300 -0.075 0.000 2.391 58 Y HA 0.618 5.168 4.550 -0.000 0.000 0.341 58 Y C -0.928 174.885 175.900 -0.146 0.000 0.965 58 Y CA -1.100 57.012 58.100 0.020 0.000 1.067 58 Y CB 1.887 40.414 38.460 0.112 0.000 1.199 58 Y HN 0.697 nan 8.280 nan 0.000 0.450 59 Y N 1.197 121.649 120.300 0.253 0.000 2.468 59 Y HA 0.303 4.853 4.550 0.000 0.000 0.342 59 Y C 0.150 176.206 175.900 0.261 0.000 1.021 59 Y CA -1.298 56.896 58.100 0.157 0.000 1.079 59 Y CB 1.343 39.860 38.460 0.096 0.000 1.226 59 Y HN 0.544 nan 8.280 nan 0.000 0.460 60 N N 1.887 120.834 118.700 0.413 0.000 2.497 60 N HA -0.041 4.699 4.740 -0.000 0.000 0.268 60 N C 0.964 176.698 175.510 0.373 0.000 1.171 60 N CA 0.238 53.573 53.050 0.474 0.000 0.948 60 N CB 1.213 40.017 38.487 0.528 0.000 1.069 60 N HN 0.823 nan 8.380 nan 0.000 0.460 61 E N 3.760 124.117 120.200 0.262 0.000 2.086 61 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 61 E C 0.974 177.618 176.600 0.074 0.000 1.012 61 E CA 1.932 58.421 56.400 0.149 0.000 0.812 61 E CB 0.038 29.801 29.700 0.105 0.000 0.743 61 E HN 0.685 nan 8.360 nan 0.000 0.453 62 K N -1.131 119.283 120.400 0.023 0.000 2.218 62 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 62 K C 1.432 177.801 176.600 -0.384 0.000 1.046 62 K CA 1.375 57.527 56.287 -0.225 0.000 0.933 62 K CB -0.247 31.995 32.500 -0.429 0.000 0.728 62 K HN 0.239 nan 8.250 nan 0.000 0.454 63 F N 0.932 120.915 119.950 0.053 0.000 2.695 63 F HA 0.156 4.683 4.527 0.000 0.000 0.303 63 F C 0.282 176.046 175.800 -0.060 0.000 1.091 63 F CA -0.363 57.651 58.000 0.024 0.000 1.300 63 F CB 0.242 39.278 39.000 0.061 0.000 1.071 63 F HN -0.318 nan 8.300 nan 0.000 0.578 64 K N 0.521 120.934 120.400 0.021 0.000 2.447 64 K HA 0.303 4.623 4.320 -0.000 0.000 0.281 64 K C 1.231 177.746 176.600 -0.142 0.000 1.031 64 K CA 0.952 57.135 56.287 -0.173 0.000 1.019 64 K CB 0.301 32.729 32.500 -0.121 0.000 0.918 64 K HN 0.360 nan 8.250 nan 0.000 0.476 65 G N 2.833 111.515 108.800 -0.197 0.000 2.320 65 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.242 65 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.242 65 G C 1.044 175.897 174.900 -0.078 0.000 1.033 65 G CA 0.750 45.777 45.100 -0.122 0.000 0.620 65 G HN 0.609 nan 8.290 nan 0.000 0.517 66 K N 1.056 121.435 120.400 -0.035 0.000 2.099 66 K HA 0.654 4.974 4.320 -0.000 0.000 0.203 66 K C 1.293 177.900 176.600 0.012 0.000 1.047 66 K CA 1.595 57.897 56.287 0.024 0.000 0.963 66 K CB -0.031 32.540 32.500 0.119 0.000 0.759 66 K HN 1.008 nan 8.250 nan 0.000 0.451 67 A N 0.146 122.982 122.820 0.026 0.000 2.337 67 A HA 0.593 4.913 4.320 -0.000 0.000 0.329 67 A C -1.078 176.495 177.584 -0.019 0.000 1.146 67 A CA -0.597 51.429 52.037 -0.019 0.000 0.800 67 A CB 1.595 20.595 19.000 -0.001 0.000 1.220 67 A HN 0.194 nan 8.150 nan 0.000 0.472 68 T N 2.988 117.524 114.554 -0.030 0.000 2.881 68 T HA 0.490 4.840 4.350 -0.000 0.000 0.291 68 T C -0.602 174.111 174.700 0.022 0.000 0.990 68 T CA -0.211 61.913 62.100 0.040 0.000 0.976 68 T CB 0.522 69.373 68.868 -0.029 0.000 0.970 68 T HN 0.478 nan 8.240 nan 0.000 0.438 69 L N 4.064 125.359 121.223 0.120 0.000 2.307 69 L HA 0.734 5.074 4.340 -0.000 0.000 0.282 69 L C 0.741 177.667 176.870 0.092 0.000 1.051 69 L CA -0.721 54.129 54.840 0.015 0.000 0.804 69 L CB 1.397 43.439 42.059 -0.028 0.000 1.197 69 L HN 0.748 nan 8.230 nan 0.000 0.431 70 T N -0.386 114.254 114.554 0.144 0.000 2.865 70 T HA 0.871 5.221 4.350 -0.000 0.000 0.294 70 T C -0.849 174.029 174.700 0.297 0.000 1.119 70 T CA -0.878 61.334 62.100 0.186 0.000 1.007 70 T CB 2.445 71.403 68.868 0.150 0.000 1.225 70 T HN 0.727 nan 8.240 nan 0.000 0.515 71 A N 0.867 123.859 122.820 0.285 0.000 2.459 71 A HA 0.659 4.979 4.320 -0.000 0.000 0.296 71 A C -1.593 176.198 177.584 0.344 0.000 1.039 71 A CA -0.705 51.550 52.037 0.363 0.000 0.698 71 A CB 1.727 20.895 19.000 0.280 0.000 1.261 71 A HN 0.847 nan 8.150 nan 0.000 0.405 72 D N 1.975 122.590 120.400 0.359 0.000 2.454 72 D HA 0.333 4.973 4.640 -0.000 0.000 0.225 72 D C 0.868 177.285 176.300 0.194 0.000 1.081 72 D CA -0.201 53.946 54.000 0.246 0.000 0.864 72 D CB 0.945 41.898 40.800 0.255 0.000 1.040 72 D HN 0.465 nan 8.370 nan 0.000 0.517 73 K N 0.993 121.534 120.400 0.235 0.000 2.147 73 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 73 K C 1.758 178.402 176.600 0.073 0.000 1.049 73 K CA 1.276 57.708 56.287 0.241 0.000 0.936 73 K CB 0.045 32.653 32.500 0.181 0.000 0.722 73 K HN 0.413 nan 8.250 nan 0.000 0.446 74 S N 0.366 116.087 115.700 0.035 0.000 2.481 74 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 74 S C 1.750 176.316 174.600 -0.056 0.000 0.996 74 S CA 1.091 59.288 58.200 -0.005 0.000 0.942 74 S CB -0.040 63.165 63.200 0.008 0.000 0.768 74 S HN 0.267 nan 8.310 nan 0.000 0.520 75 S N -0.528 115.111 115.700 -0.102 0.000 2.666 75 S HA 0.378 4.848 4.470 -0.000 0.000 0.239 75 S C 0.443 174.836 174.600 -0.345 0.000 1.031 75 S CA 0.106 58.212 58.200 -0.157 0.000 1.015 75 S CB -0.105 63.045 63.200 -0.083 0.000 0.981 75 S HN 0.320 nan 8.310 nan 0.000 0.547 76 S N 1.099 116.456 115.700 -0.572 0.000 3.682 76 S HA -0.126 4.344 4.470 -0.000 0.000 0.354 76 S C -0.055 173.715 174.600 -1.384 0.000 1.034 76 S CA 1.024 58.412 58.200 -1.354 0.000 1.084 76 S CB -2.197 60.512 63.200 -0.818 0.000 0.903 76 S HN 0.784 nan 8.310 nan 0.000 0.470 77 T N 1.592 115.619 114.554 -0.877 0.000 2.807 77 T HA 0.705 5.055 4.350 -0.000 0.000 0.279 77 T C 0.147 174.676 174.700 -0.284 0.000 0.993 77 T CA 0.094 61.868 62.100 -0.543 0.000 0.970 77 T CB 1.800 70.377 68.868 -0.484 0.000 0.950 77 T HN 0.540 nan 8.240 nan 0.000 0.441 78 A N 3.152 125.928 122.820 -0.074 0.000 2.312 78 A HA 0.824 5.144 4.320 -0.000 0.000 0.328 78 A C -1.385 176.214 177.584 0.024 0.000 1.158 78 A CA -0.584 51.586 52.037 0.222 0.000 0.821 78 A CB 0.531 19.801 19.000 0.451 0.000 1.170 78 A HN 0.838 nan 8.150 nan 0.000 0.490 79 Y N 0.033 120.527 120.300 0.323 0.000 2.499 79 Y HA 0.646 5.196 4.550 -0.000 0.000 0.347 79 Y C -0.046 175.747 175.900 -0.178 0.000 0.987 79 Y CA -0.620 57.557 58.100 0.128 0.000 1.044 79 Y CB 2.505 40.990 38.460 0.042 0.000 1.245 79 Y HN 0.701 nan 8.280 nan 0.000 0.461 80 M N 3.398 122.787 119.600 -0.351 0.000 2.151 80 M HA 0.391 4.871 4.480 -0.000 0.000 0.290 80 M C -1.535 174.525 176.300 -0.400 0.000 0.965 80 M CA -0.524 54.356 55.300 -0.701 0.000 0.930 80 M CB 1.524 33.156 32.600 -1.613 0.000 1.560 80 M HN 0.835 nan 8.290 nan 0.000 0.438 81 Q N 4.248 123.895 119.800 -0.256 0.000 2.205 81 Q HA 0.884 5.224 4.340 -0.000 0.000 0.249 81 Q C -1.908 173.977 176.000 -0.193 0.000 0.948 81 Q CA -0.494 55.199 55.803 -0.183 0.000 0.895 81 Q CB 1.608 30.273 28.738 -0.120 0.000 1.249 81 Q HN 0.855 nan 8.270 nan 0.000 0.458 82 L N 2.132 123.362 121.223 0.012 0.000 2.643 82 L HA 0.487 4.827 4.340 -0.000 0.000 0.256 82 L C -1.209 175.683 176.870 0.038 0.000 0.931 82 L CA -0.850 54.008 54.840 0.031 0.000 0.895 82 L CB 2.018 44.099 42.059 0.036 0.000 1.430 82 L HN 0.795 nan 8.230 nan 0.000 0.419 83 K N -0.440 119.990 120.400 0.051 0.000 2.430 83 K HA 0.594 4.914 4.320 -0.000 0.000 0.268 83 K C 0.306 176.944 176.600 0.064 0.000 1.043 83 K CA -0.749 55.567 56.287 0.048 0.000 0.899 83 K CB 1.505 34.024 32.500 0.032 0.000 1.472 83 K HN 0.336 nan 8.250 nan 0.000 0.451 84 S N 1.055 116.788 115.700 0.055 0.000 2.390 84 S HA -0.257 4.213 4.470 -0.000 0.000 0.234 84 S C 1.476 176.121 174.600 0.074 0.000 1.063 84 S CA 2.411 60.647 58.200 0.061 0.000 1.108 84 S CB -0.514 62.713 63.200 0.045 0.000 0.975 84 S HN 0.655 nan 8.310 nan 0.000 0.442 85 E N 1.108 121.350 120.200 0.070 0.000 2.265 85 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 85 E C 1.306 177.986 176.600 0.132 0.000 0.996 85 E CA 0.890 57.340 56.400 0.084 0.000 0.832 85 E CB -0.230 29.508 29.700 0.062 0.000 0.756 85 E HN 0.480 nan 8.360 nan 0.000 0.491 86 D N -0.056 120.435 120.400 0.153 0.000 2.363 86 D HA 0.008 4.648 4.640 -0.000 0.000 0.220 86 D C -0.058 176.399 176.300 0.262 0.000 0.994 86 D CA 0.359 54.503 54.000 0.240 0.000 0.890 86 D CB 0.059 40.974 40.800 0.191 0.000 0.906 86 D HN -0.059 nan 8.370 nan 0.000 0.530 87 S N 0.561 116.363 115.700 0.169 0.000 2.443 87 S HA 0.480 4.950 4.470 -0.000 0.000 0.284 87 S C 0.234 174.888 174.600 0.089 0.000 1.206 87 S CA -0.308 57.979 58.200 0.146 0.000 1.074 87 S CB 0.799 64.069 63.200 0.117 0.000 0.963 87 S HN 0.343 nan 8.310 nan 0.000 0.501 88 A N 3.460 126.311 122.820 0.051 0.000 2.438 88 A HA 0.643 4.962 4.320 -0.000 0.000 0.301 88 A C -1.482 175.974 177.584 -0.213 0.000 1.101 88 A CA -0.695 51.257 52.037 -0.142 0.000 0.621 88 A CB 0.625 19.415 19.000 -0.351 0.000 1.350 88 A HN 0.489 nan 8.150 nan 0.000 0.496 89 V N 0.718 120.442 119.914 -0.316 0.000 2.427 89 V HA 0.528 4.647 4.120 -0.000 0.000 0.286 89 V C -1.282 174.489 176.094 -0.539 0.000 1.034 89 V CA -0.156 61.949 62.300 -0.326 0.000 0.893 89 V CB 0.822 32.454 31.823 -0.318 0.000 0.982 89 V HN 0.653 nan 8.190 nan 0.000 0.452 90 Y N 4.124 124.304 120.300 -0.199 0.000 2.352 90 Y HA 0.655 5.205 4.550 -0.000 0.000 0.339 90 Y C -0.299 175.533 175.900 -0.113 0.000 0.992 90 Y CA -0.560 57.523 58.100 -0.028 0.000 1.100 90 Y CB 1.541 40.090 38.460 0.147 0.000 1.192 90 Y HN 0.497 nan 8.280 nan 0.000 0.458 91 F N 2.341 122.504 119.950 0.356 0.000 2.480 91 F HA 0.618 5.145 4.527 -0.000 0.000 0.329 91 F C 0.028 175.816 175.800 -0.020 0.000 1.091 91 F CA -1.028 57.120 58.000 0.247 0.000 0.972 91 F CB 1.279 40.537 39.000 0.429 0.000 1.150 91 F HN 0.528 nan 8.300 nan 0.000 0.467 92 c N 0.436 118.942 118.600 -0.156 0.000 2.454 92 c HA 0.941 5.511 4.570 -0.000 0.000 0.336 92 c C -0.236 173.630 174.090 -0.374 0.000 1.189 92 c CA -0.646 55.226 56.329 -0.761 0.000 1.877 92 c CB 1.068 42.762 42.510 -1.361 0.000 2.348 92 c HN 0.938 nan 8.230 nan 0.000 0.508 93 T N 1.122 115.402 114.554 -0.458 0.000 3.041 93 T HA 0.420 4.770 4.350 -0.000 0.000 0.321 93 T C -1.011 173.544 174.700 -0.243 0.000 1.184 93 T CA -0.360 61.427 62.100 -0.521 0.000 1.050 93 T CB 1.137 69.177 68.868 -1.381 0.000 1.159 93 T HN 0.971 nan 8.240 nan 0.000 0.469 94 R N 4.374 124.774 120.500 -0.166 0.000 2.870 94 R HA 0.111 4.451 4.340 -0.000 0.000 0.254 94 R C 1.409 177.663 176.300 -0.076 0.000 1.392 94 R CA -0.575 55.494 56.100 -0.051 0.000 1.322 94 R CB -0.202 29.964 30.300 -0.224 0.000 1.205 94 R HN 0.846 nan 8.270 nan 0.000 0.597 95 W N 4.484 125.635 121.300 -0.248 0.000 2.308 95 W HA -0.246 4.414 4.660 0.000 0.000 0.301 95 W C 0.746 177.180 176.519 -0.142 0.000 1.220 95 W CA 2.315 59.459 57.345 -0.334 0.000 1.240 95 W CB 0.191 29.269 29.460 -0.637 0.000 1.142 95 W HN 0.786 nan 8.180 nan 0.000 0.521 96 G N -0.309 108.465 108.800 -0.043 0.000 2.195 96 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.246 96 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.246 96 G C -0.036 174.882 174.900 0.031 0.000 0.984 96 G CA 0.057 45.105 45.100 -0.086 0.000 0.633 96 G HN 0.299 nan 8.290 nan 0.000 0.525 97 F N 3.221 123.143 119.950 -0.046 0.000 2.504 97 F HA 0.553 5.080 4.527 -0.000 0.000 0.369 97 F C 0.309 176.194 175.800 0.141 0.000 1.082 97 F CA -1.461 56.568 58.000 0.047 0.000 1.216 97 F CB 0.347 39.465 39.000 0.197 0.000 1.108 97 F HN 0.020 nan 8.300 nan 0.000 0.554 98 I N 9.310 129.590 120.570 -0.484 0.000 2.307 98 I HA 0.205 4.375 4.170 -0.000 0.000 0.287 98 I C -1.971 173.664 176.117 -0.804 0.000 1.054 98 I CA -2.507 58.556 61.300 -0.395 0.000 1.218 98 I CB 0.753 38.640 38.000 -0.189 0.000 1.398 98 I HN 0.439 nan 8.210 nan 0.000 0.475 99 P HA -0.103 nan 4.420 nan 0.000 0.303 99 P C 0.818 177.946 177.300 -0.287 0.000 1.438 99 P CA 0.437 63.203 63.100 -0.556 0.000 0.737 99 P CB -0.189 31.422 31.700 -0.147 0.000 1.402 100 M N 1.519 121.004 119.600 -0.191 0.000 2.226 100 M HA -0.079 4.401 4.480 -0.000 0.000 0.352 100 M C 0.354 176.397 176.300 -0.428 0.000 1.226 100 M CA 0.669 55.775 55.300 -0.324 0.000 0.943 100 M CB 0.295 32.680 32.600 -0.358 0.000 1.805 100 M HN -0.002 nan 8.290 nan 0.000 0.465 101 D N 5.000 125.123 120.400 -0.462 0.000 2.264 101 D HA 0.184 4.824 4.640 -0.000 0.000 0.250 101 D C -1.503 174.557 176.300 -0.400 0.000 1.113 101 D CA -0.006 53.771 54.000 -0.370 0.000 0.871 101 D CB 0.442 41.089 40.800 -0.256 0.000 1.167 101 D HN 0.519 nan 8.370 nan 0.000 0.447 102 Y N 0.403 120.632 120.300 -0.118 0.000 2.446 102 Y HA 0.456 5.006 4.550 -0.000 0.000 0.345 102 Y C -0.619 175.277 175.900 -0.008 0.000 0.984 102 Y CA -0.963 57.138 58.100 0.002 0.000 1.058 102 Y CB 1.810 40.213 38.460 -0.094 0.000 1.220 102 Y HN 0.349 nan 8.280 nan 0.000 0.455 103 W N 0.640 122.008 121.300 0.114 0.000 2.864 103 W HA 0.681 5.341 4.660 -0.000 0.000 0.343 103 W C 0.232 176.814 176.519 0.105 0.000 1.109 103 W CA -1.163 56.227 57.345 0.075 0.000 1.192 103 W CB 1.405 30.861 29.460 -0.006 0.000 1.426 103 W HN 0.671 nan 8.180 nan 0.000 0.529 104 G N 0.995 110.004 108.800 0.349 0.000 2.616 104 G HA2 0.242 4.202 3.960 -0.000 0.000 0.268 104 G HA3 0.242 4.202 3.960 -0.000 0.000 0.268 104 G C 0.609 175.728 174.900 0.366 0.000 1.213 104 G CA -0.377 44.880 45.100 0.260 0.000 0.926 104 G HN 0.523 nan 8.290 nan 0.000 0.523 105 Q N -0.239 119.713 119.800 0.253 0.000 2.435 105 Q HA 0.227 4.567 4.340 -0.000 0.000 0.207 105 Q C 0.803 176.959 176.000 0.259 0.000 0.956 105 Q CA 0.977 56.931 55.803 0.252 0.000 0.917 105 Q CB -0.245 28.577 28.738 0.140 0.000 0.997 105 Q HN 1.802 nan 8.270 nan 0.000 0.497 106 G N 0.256 109.147 108.800 0.151 0.000 2.788 106 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.686 106 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.686 106 G C -0.948 173.881 174.900 -0.118 0.000 1.147 106 G CA -0.263 44.675 45.100 -0.270 0.000 0.755 106 G HN 0.175 nan 8.290 nan 0.000 0.634 107 T N 2.978 117.479 114.554 -0.089 0.000 2.815 107 T HA 0.548 4.898 4.350 -0.000 0.000 0.289 107 T C 0.401 175.129 174.700 0.047 0.000 1.000 107 T CA -0.557 61.562 62.100 0.032 0.000 0.958 107 T CB 1.390 70.336 68.868 0.131 0.000 0.944 107 T HN 0.661 nan 8.240 nan 0.000 0.442 108 L N 4.885 126.119 121.223 0.020 0.000 2.290 108 L HA 0.558 4.898 4.340 -0.000 0.000 0.284 108 L C -0.831 176.090 176.870 0.086 0.000 1.078 108 L CA -0.373 54.485 54.840 0.030 0.000 0.815 108 L CB 0.796 42.852 42.059 -0.005 0.000 1.162 108 L HN 0.375 nan 8.230 nan 0.000 0.435 109 V N 4.043 124.047 119.914 0.149 0.000 2.409 109 V HA 0.350 4.470 4.120 -0.000 0.000 0.291 109 V C 0.022 176.194 176.094 0.130 0.000 1.020 109 V CA -0.460 61.933 62.300 0.155 0.000 0.848 109 V CB 1.985 33.956 31.823 0.247 0.000 0.990 109 V HN 0.776 nan 8.190 nan 0.000 0.430 110 T N 4.643 119.254 114.554 0.096 0.000 2.772 110 T HA 0.448 4.798 4.350 -0.000 0.000 0.288 110 T C -0.275 174.500 174.700 0.125 0.000 0.994 110 T CA -0.306 61.861 62.100 0.111 0.000 0.951 110 T CB 1.352 70.269 68.868 0.083 0.000 0.933 110 T HN 0.328 nan 8.240 nan 0.000 0.447 111 V N 3.676 123.670 119.914 0.133 0.000 2.348 111 V HA 0.703 4.823 4.120 -0.000 0.000 0.270 111 V C 0.244 176.419 176.094 0.136 0.000 1.037 111 V CA -0.241 62.130 62.300 0.119 0.000 0.872 111 V CB 0.834 32.717 31.823 0.100 0.000 1.002 111 V HN 0.911 nan 8.190 nan 0.000 0.464 112 S N 2.850 118.641 115.700 0.151 0.000 2.587 112 S HA 0.462 4.932 4.470 -0.000 0.000 0.269 112 S C 0.449 175.122 174.600 0.123 0.000 1.154 112 S CA 0.147 58.440 58.200 0.155 0.000 0.824 112 S CB 2.187 65.564 63.200 0.295 0.000 1.118 112 S HN 0.857 nan 8.310 nan 0.000 0.462 113 S N 1.215 116.951 115.700 0.061 0.000 2.578 113 S HA 0.550 5.020 4.470 -0.000 0.000 0.231 113 S C 0.653 175.256 174.600 0.003 0.000 0.994 113 S CA 0.203 58.427 58.200 0.040 0.000 0.956 113 S CB 0.145 63.355 63.200 0.016 0.000 0.870 113 S HN 1.108 nan 8.310 nan 0.000 0.494 114 A N 2.832 125.614 122.820 -0.064 0.000 2.445 114 A HA 0.425 4.745 4.320 -0.000 0.000 0.242 114 A C 0.504 178.049 177.584 -0.066 0.000 1.075 114 A CA -0.580 51.313 52.037 -0.239 0.000 0.777 114 A CB 0.067 18.608 19.000 -0.765 0.000 1.013 114 A HN 0.681 nan 8.150 nan 0.000 0.493 115 K N 1.225 121.593 120.400 -0.054 0.000 2.237 115 K HA 0.352 4.672 4.320 -0.000 0.000 0.270 115 K C -0.545 176.194 176.600 0.232 0.000 1.015 115 K CA -0.208 56.128 56.287 0.082 0.000 0.949 115 K CB 0.259 32.785 32.500 0.042 0.000 0.976 115 K HN 0.411 nan 8.250 nan 0.000 0.472 116 T N 2.587 117.300 114.554 0.264 0.000 2.834 116 T HA 0.114 4.464 4.350 -0.000 0.000 0.298 116 T C -0.530 174.332 174.700 0.269 0.000 0.966 116 T CA -0.067 62.226 62.100 0.322 0.000 1.141 116 T CB 0.525 69.515 68.868 0.203 0.000 0.905 116 T HN 0.594 nan 8.240 nan 0.000 0.535 117 T N 2.690 117.450 114.554 0.342 0.000 2.881 117 T HA 0.616 4.966 4.350 -0.000 0.000 0.290 117 T C 0.064 174.922 174.700 0.263 0.000 1.000 117 T CA -0.711 61.537 62.100 0.246 0.000 0.978 117 T CB 1.527 70.511 68.868 0.194 0.000 0.997 117 T HN 0.731 nan 8.240 nan 0.000 0.443 118 A N 5.024 127.959 122.820 0.190 0.000 2.407 118 A HA 0.638 4.958 4.320 -0.000 0.000 0.248 118 A C -2.092 175.520 177.584 0.045 0.000 1.082 118 A CA -1.122 51.005 52.037 0.151 0.000 0.785 118 A CB -0.241 18.825 19.000 0.111 0.000 1.020 118 A HN 0.556 nan 8.150 nan 0.000 0.489 119 P HA 0.296 nan 4.420 nan 0.000 0.279 119 P C -0.681 176.555 177.300 -0.107 0.000 1.252 119 P CA -0.345 62.713 63.100 -0.069 0.000 0.811 119 P CB 1.253 32.815 31.700 -0.231 0.000 1.035 120 S N 0.307 115.910 115.700 -0.162 0.000 2.437 120 S HA 0.387 4.857 4.470 -0.000 0.000 0.305 120 S C -0.135 174.117 174.600 -0.580 0.000 1.109 120 S CA -0.600 57.388 58.200 -0.352 0.000 1.099 120 S CB 0.805 63.790 63.200 -0.358 0.000 1.004 120 S HN 0.192 nan 8.310 nan 0.000 0.475 121 V N 4.602 124.197 119.914 -0.531 0.000 2.370 121 V HA 0.431 4.551 4.120 -0.000 0.000 0.283 121 V C -1.175 174.677 176.094 -0.402 0.000 1.023 121 V CA -0.590 61.464 62.300 -0.411 0.000 0.857 121 V CB 0.442 32.133 31.823 -0.220 0.000 0.985 121 V HN 0.854 nan 8.190 nan 0.000 0.443 122 Y N 6.022 126.329 120.300 0.012 0.000 2.376 122 Y HA 0.504 5.053 4.550 -0.000 0.000 0.340 122 Y C -2.166 173.755 175.900 0.036 0.000 0.965 122 Y CA -2.733 55.382 58.100 0.026 0.000 1.078 122 Y CB 2.573 41.053 38.460 0.033 0.000 1.193 122 Y HN 0.440 nan 8.280 nan 0.000 0.452 123 P HA 0.221 nan 4.420 nan 0.000 0.279 123 P C -1.043 176.347 177.300 0.150 0.000 1.239 123 P CA -0.239 62.959 63.100 0.163 0.000 0.789 123 P CB 1.684 33.476 31.700 0.153 0.000 0.933 124 L N 2.260 123.563 121.223 0.134 0.000 2.337 124 L HA 0.563 4.903 4.340 -0.000 0.000 0.269 124 L C 0.461 177.349 176.870 0.031 0.000 1.018 124 L CA -0.782 54.110 54.840 0.088 0.000 0.876 124 L CB 1.330 43.443 42.059 0.090 0.000 1.236 124 L HN 0.356 nan 8.230 nan 0.000 0.436 125 A N 5.073 127.921 122.820 0.047 0.000 2.306 125 A HA 0.840 5.160 4.320 -0.000 0.000 0.314 125 A C -2.116 175.491 177.584 0.038 0.000 1.164 125 A CA -1.216 50.843 52.037 0.036 0.000 0.822 125 A CB 0.277 19.391 19.000 0.190 0.000 1.130 125 A HN 0.462 nan 8.150 nan 0.000 0.496 126 P HA 0.269 nan 4.420 nan 0.000 0.272 126 P C 0.083 177.431 177.300 0.081 0.000 1.240 126 P CA -0.027 63.096 63.100 0.038 0.000 0.791 126 P CB 1.558 33.277 31.700 0.031 0.000 0.978 127 V N -0.144 119.803 119.914 0.056 0.000 3.062 127 V HA 0.004 4.124 4.120 -0.000 0.000 0.231 127 V C 1.055 177.172 176.094 0.038 0.000 1.632 127 V CA 0.769 63.100 62.300 0.053 0.000 1.115 127 V CB 0.218 32.067 31.823 0.042 0.000 1.041 127 V HN 0.681 nan 8.190 nan 0.000 0.443 128 C N 0.187 119.503 119.300 0.027 0.000 3.919 128 C HA 0.451 4.910 4.460 -0.000 0.000 0.422 128 C C 1.978 176.976 174.990 0.014 0.000 1.533 128 C CA 0.400 59.430 59.018 0.019 0.000 2.014 128 C CB 0.270 28.017 27.740 0.012 0.000 2.967 128 C HN 0.613 nan 8.230 nan 0.000 0.692 129 G N 1.605 110.412 108.800 0.011 0.000 3.379 129 G HA2 0.100 4.060 3.960 -0.000 0.000 0.253 129 G HA3 0.100 4.060 3.960 -0.000 0.000 0.253 129 G C 0.615 175.514 174.900 -0.002 0.000 1.262 129 G CA 0.666 45.766 45.100 -0.000 0.000 0.959 129 G HN 0.718 nan 8.290 nan 0.000 0.524 130 D N -1.041 119.369 120.400 0.017 0.000 2.234 130 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 130 D C 1.300 177.614 176.300 0.023 0.000 0.962 130 D CA 1.002 55.021 54.000 0.032 0.000 0.855 130 D CB -0.546 40.289 40.800 0.058 0.000 0.951 130 D HN 0.045 nan 8.370 nan 0.000 0.500 131 T N -0.542 114.021 114.554 0.016 0.000 4.331 131 T HA -0.248 4.102 4.350 -0.000 0.000 0.323 131 T C 0.487 175.198 174.700 0.019 0.000 0.836 131 T CA 0.793 62.901 62.100 0.013 0.000 1.985 131 T CB -2.592 66.280 68.868 0.006 0.000 1.919 131 T HN 0.587 nan 8.240 nan 0.000 0.905 132 T N -1.606 112.963 114.554 0.025 0.000 14.213 132 T HA -0.101 4.248 4.350 -0.000 0.000 0.420 132 T C 0.975 175.695 174.700 0.034 0.000 1.440 132 T CA 0.855 62.971 62.100 0.027 0.000 2.335 132 T CB -1.290 67.590 68.868 0.019 0.000 2.754 132 T HN 1.512 nan 8.240 nan 0.000 0.199 133 G N -1.047 107.770 108.800 0.028 0.000 2.642 133 G HA2 0.570 4.530 3.960 -0.000 0.000 0.291 133 G HA3 0.570 4.530 3.960 -0.000 0.000 0.291 133 G C 0.714 175.630 174.900 0.027 0.000 1.345 133 G CA 0.874 45.993 45.100 0.031 0.000 1.043 133 G HN 1.917 nan 8.290 nan 0.000 0.528 134 S N -2.255 113.461 115.700 0.026 0.000 4.035 134 S HA -0.248 4.222 4.470 -0.000 0.000 0.251 134 S C 0.668 175.281 174.600 0.022 0.000 1.813 134 S CA 2.165 60.377 58.200 0.020 0.000 4.119 134 S CB -1.903 61.306 63.200 0.015 0.000 0.327 134 S HN 2.404 nan 8.310 nan 0.000 0.457 135 S N 1.228 116.940 115.700 0.019 0.000 2.548 135 S HA 0.832 5.302 4.470 -0.000 0.000 0.286 135 S C -0.778 173.831 174.600 0.014 0.000 1.098 135 S CA 0.115 58.323 58.200 0.013 0.000 0.930 135 S CB 2.005 65.204 63.200 -0.002 0.000 1.070 135 S HN 1.552 nan 8.310 nan 0.000 0.480 136 V N 2.013 121.931 119.914 0.006 0.000 2.735 136 V HA 0.839 4.959 4.120 -0.000 0.000 0.310 136 V C -0.372 175.664 176.094 -0.097 0.000 1.061 136 V CA 0.007 62.300 62.300 -0.011 0.000 0.913 136 V CB 2.103 33.962 31.823 0.061 0.000 1.005 136 V HN 1.292 nan 8.190 nan 0.000 0.428 137 T N 6.820 121.305 114.554 -0.114 0.000 2.797 137 T HA 0.688 5.038 4.350 -0.000 0.000 0.279 137 T C -0.873 173.686 174.700 -0.235 0.000 0.991 137 T CA -0.640 61.361 62.100 -0.166 0.000 0.979 137 T CB 1.011 69.830 68.868 -0.083 0.000 0.943 137 T HN 0.453 nan 8.240 nan 0.000 0.444 138 L N 2.973 123.986 121.223 -0.350 0.000 2.335 138 L HA 0.970 5.310 4.340 -0.000 0.000 0.268 138 L C 0.975 177.752 176.870 -0.155 0.000 1.016 138 L CA -0.573 54.055 54.840 -0.353 0.000 0.805 138 L CB 1.108 42.823 42.059 -0.572 0.000 1.311 138 L HN 1.058 nan 8.230 nan 0.000 0.456 139 G N -1.260 107.572 108.800 0.053 0.000 2.708 139 G HA2 0.545 4.505 3.960 -0.000 0.000 0.289 139 G HA3 0.545 4.505 3.960 -0.000 0.000 0.289 139 G C -2.058 173.092 174.900 0.416 0.000 1.416 139 G CA -0.338 44.925 45.100 0.271 0.000 0.829 139 G HN 0.627 nan 8.290 nan 0.000 0.480 140 c N 0.455 119.276 118.600 0.368 0.000 2.516 140 c HA 0.688 5.258 4.570 -0.000 0.000 0.338 140 c C -1.137 173.031 174.090 0.130 0.000 1.132 140 c CA -0.699 55.730 56.329 0.167 0.000 1.310 140 c CB 0.293 42.744 42.510 -0.098 0.000 1.898 140 c HN 0.814 nan 8.230 nan 0.000 0.452 141 L N 7.214 128.509 121.223 0.120 0.000 2.280 141 L HA 0.743 5.083 4.340 -0.000 0.000 0.287 141 L C -0.701 176.198 176.870 0.047 0.000 1.023 141 L CA 0.088 55.005 54.840 0.128 0.000 0.819 141 L CB 1.488 43.670 42.059 0.206 0.000 1.212 141 L HN 0.509 nan 8.230 nan 0.000 0.420 142 V N 6.039 125.981 119.914 0.048 0.000 2.311 142 V HA 0.531 4.651 4.120 -0.000 0.000 0.275 142 V C -0.121 176.058 176.094 0.141 0.000 1.022 142 V CA -0.614 61.688 62.300 0.003 0.000 0.830 142 V CB 0.824 32.620 31.823 -0.045 0.000 1.012 142 V HN 0.846 nan 8.190 nan 0.000 0.452 143 K N 2.622 123.072 120.400 0.083 0.000 2.443 143 K HA 0.820 5.140 4.320 -0.000 0.000 0.251 143 K C 0.371 177.047 176.600 0.127 0.000 0.972 143 K CA -0.262 56.112 56.287 0.146 0.000 0.833 143 K CB 2.216 34.800 32.500 0.139 0.000 1.317 143 K HN 0.968 nan 8.250 nan 0.000 0.441 144 G N 1.269 110.122 108.800 0.087 0.000 2.225 144 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 144 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 144 G C -0.743 174.221 174.900 0.107 0.000 1.060 144 G CA 0.817 45.954 45.100 0.061 0.000 0.833 144 G HN 0.797 nan 8.290 nan 0.000 0.498 145 Y N -2.195 118.131 120.300 0.042 0.000 2.587 145 Y HA 0.883 5.433 4.550 -0.000 0.000 0.337 145 Y C -0.527 175.529 175.900 0.261 0.000 1.065 145 Y CA -3.029 55.072 58.100 0.001 0.000 1.126 145 Y CB 1.592 39.845 38.460 -0.345 0.000 1.279 145 Y HN 0.413 nan 8.280 nan 0.000 0.489 146 F N 3.378 123.494 119.950 0.275 0.000 2.639 146 F HA 0.602 5.129 4.527 -0.000 0.000 0.320 146 F C -3.041 173.025 175.800 0.443 0.000 1.128 146 F CA -1.837 56.365 58.000 0.337 0.000 1.037 146 F CB 2.417 41.513 39.000 0.159 0.000 1.288 146 F HN 0.465 nan 8.300 nan 0.000 0.463 147 P HA 0.286 nan 4.420 nan 0.000 0.314 147 P C -1.079 176.216 177.300 -0.008 0.000 1.306 147 P CA -0.341 62.359 63.100 -0.666 0.000 0.782 147 P CB 1.481 32.691 31.700 -0.817 0.000 1.337 148 E N 0.198 120.257 120.200 -0.235 0.000 2.374 148 E HA 0.263 4.613 4.350 -0.000 0.000 0.260 148 E C -1.736 174.815 176.600 -0.082 0.000 1.101 148 E CA -1.039 55.255 56.400 -0.177 0.000 0.907 148 E CB -0.044 29.389 29.700 -0.445 0.000 1.014 148 E HN 0.420 nan 8.360 nan 0.000 0.427 149 P HA 0.342 nan 4.420 nan 0.000 0.286 149 P C -0.968 176.319 177.300 -0.022 0.000 1.292 149 P CA -0.585 62.487 63.100 -0.046 0.000 0.842 149 P CB 1.442 33.107 31.700 -0.058 0.000 1.207 150 V N -0.384 119.462 119.914 -0.113 0.000 2.823 150 V HA 0.441 4.561 4.120 -0.000 0.000 0.312 150 V C -0.568 175.439 176.094 -0.145 0.000 1.072 150 V CA -0.346 61.827 62.300 -0.213 0.000 0.937 150 V CB 2.339 33.801 31.823 -0.601 0.000 1.013 150 V HN 0.618 nan 8.190 nan 0.000 0.430 151 T N 6.710 121.184 114.554 -0.132 0.000 2.770 151 T HA 0.594 4.944 4.350 -0.000 0.000 0.283 151 T C -0.502 174.116 174.700 -0.136 0.000 0.988 151 T CA -0.016 62.020 62.100 -0.107 0.000 0.957 151 T CB 0.999 69.818 68.868 -0.083 0.000 0.930 151 T HN 0.550 nan 8.240 nan 0.000 0.443 161 S N -0.636 115.096 115.700 0.052 0.000 3.445 161 S HA -0.190 4.280 4.470 -0.000 0.000 0.319 161 S C 1.281 175.899 174.600 0.030 0.000 1.209 161 S CA 2.074 60.289 58.200 0.024 0.000 0.934 161 S CB -1.214 61.999 63.200 0.020 0.000 0.999 161 S HN 1.086 nan 8.310 nan 0.000 0.582 162 G N -1.041 107.791 108.800 0.054 0.000 2.259 162 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 162 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 162 G C 0.865 175.798 174.900 0.054 0.000 1.001 162 G CA 0.611 45.740 45.100 0.050 0.000 0.627 162 G HN 0.802 nan 8.290 nan 0.000 0.501 163 S N -0.359 115.375 115.700 0.057 0.000 2.359 163 S HA 0.010 4.480 4.470 -0.000 0.000 0.224 163 S C 0.993 175.621 174.600 0.048 0.000 1.035 163 S CA 1.346 59.574 58.200 0.048 0.000 1.018 163 S CB -0.057 63.173 63.200 0.050 0.000 0.876 163 S HN 0.754 nan 8.310 nan 0.000 0.448 164 L N 2.474 123.742 121.223 0.075 0.000 2.282 164 L HA 0.348 4.688 4.340 -0.000 0.000 0.287 164 L C 0.757 177.659 176.870 0.053 0.000 1.075 164 L CA -0.050 54.821 54.840 0.051 0.000 0.839 164 L CB 0.469 42.563 42.059 0.059 0.000 1.219 164 L HN 0.153 nan 8.230 nan 0.000 0.434 165 S N 0.390 116.095 115.700 0.008 0.000 2.593 165 S HA 0.268 4.738 4.470 -0.000 0.000 0.235 165 S C 0.701 175.266 174.600 -0.058 0.000 1.059 165 S CA -0.234 57.965 58.200 -0.002 0.000 0.953 165 S CB 0.042 63.243 63.200 0.003 0.000 0.897 165 S HN 0.487 nan 8.310 nan 0.000 0.507 166 S N 1.819 117.476 115.700 -0.071 0.000 2.545 166 S HA 0.675 5.145 4.470 -0.000 0.000 0.275 166 S C 0.660 175.172 174.600 -0.147 0.000 1.299 166 S CA 0.233 58.373 58.200 -0.100 0.000 1.048 166 S CB 0.601 63.758 63.200 -0.072 0.000 0.938 166 S HN 1.211 nan 8.310 nan 0.000 0.496 170 H N 1.154 120.172 119.070 -0.087 0.000 2.823 170 H HA 0.648 5.204 4.556 -0.000 0.000 0.332 170 H C -0.540 174.582 175.328 -0.343 0.000 0.980 170 H CA -0.349 55.536 56.048 -0.272 0.000 1.286 170 H CB 1.976 31.528 29.762 -0.350 0.000 1.541 170 H HN 0.608 nan 8.280 nan 0.000 0.521 171 T N 4.521 118.944 114.554 -0.219 0.000 2.758 171 T HA 0.288 4.638 4.350 -0.000 0.000 0.285 171 T C -0.391 174.143 174.700 -0.277 0.000 0.981 171 T CA -0.614 61.416 62.100 -0.118 0.000 0.965 171 T CB 0.182 69.054 68.868 0.006 0.000 0.927 171 T HN 0.227 nan 8.240 nan 0.000 0.448 172 F N 3.545 123.560 119.950 0.109 0.000 2.384 172 F HA 0.412 4.938 4.527 -0.000 0.000 0.338 172 F C -1.784 174.062 175.800 0.077 0.000 1.103 172 F CA -2.595 55.456 58.000 0.084 0.000 1.157 172 F CB 0.138 39.183 39.000 0.075 0.000 1.167 172 F HN 0.317 nan 8.300 nan 0.000 0.529 173 P HA 0.099 nan 4.420 nan 0.000 0.265 173 P C -0.780 176.625 177.300 0.176 0.000 1.193 173 P CA -0.133 63.055 63.100 0.147 0.000 0.765 173 P CB 0.493 32.267 31.700 0.123 0.000 0.823 174 A N 3.105 126.014 122.820 0.149 0.000 2.462 174 A HA 0.345 4.665 4.320 -0.000 0.000 0.243 174 A C -0.168 177.562 177.584 0.243 0.000 1.076 174 A CA 0.033 52.185 52.037 0.192 0.000 0.773 174 A CB 0.052 19.122 19.000 0.116 0.000 1.010 174 A HN 0.386 nan 8.150 nan 0.000 0.493 175 V N 3.666 123.728 119.914 0.247 0.000 2.540 175 V HA 0.327 4.447 4.120 -0.000 0.000 0.302 175 V C 0.043 176.209 176.094 0.120 0.000 1.035 175 V CA -0.567 61.843 62.300 0.183 0.000 0.873 175 V CB 1.575 33.457 31.823 0.098 0.000 0.992 175 V HN 0.840 nan 8.190 nan 0.000 0.428 176 L N 4.385 125.600 121.223 -0.012 0.000 2.326 176 L HA 0.559 4.899 4.340 -0.000 0.000 0.278 176 L C -0.399 176.365 176.870 -0.177 0.000 1.092 176 L CA 0.049 54.695 54.840 -0.323 0.000 0.810 176 L CB 1.229 43.020 42.059 -0.447 0.000 1.153 176 L HN 0.720 nan 8.230 nan 0.000 0.439 177 Q N 3.156 122.838 119.800 -0.196 0.000 2.313 177 Q HA 0.261 4.601 4.340 -0.000 0.000 0.255 177 Q C -0.816 175.103 176.000 -0.135 0.000 0.944 177 Q CA -0.423 55.306 55.803 -0.124 0.000 0.881 177 Q CB 2.256 30.951 28.738 -0.073 0.000 1.375 177 Q HN 0.936 nan 8.270 nan 0.000 0.422 182 L N 0.701 121.778 121.223 -0.243 0.000 2.409 182 L HA 0.480 4.820 4.340 -0.000 0.000 0.262 182 L C -1.058 175.639 176.870 -0.289 0.000 0.992 182 L CA -0.927 53.816 54.840 -0.161 0.000 0.817 182 L CB 1.944 43.950 42.059 -0.088 0.000 1.350 182 L HN -0.200 nan 8.230 nan 0.000 0.411 183 Y N 0.090 120.178 120.300 -0.354 0.000 2.376 183 Y HA 0.561 5.110 4.550 -0.000 0.000 0.325 183 Y C 0.389 175.999 175.900 -0.484 0.000 1.199 183 Y CA -0.287 57.503 58.100 -0.517 0.000 1.206 183 Y CB 2.127 40.019 38.460 -0.947 0.000 1.229 183 Y HN 0.376 nan 8.280 nan 0.000 0.480 184 T N 3.852 118.405 114.554 -0.003 0.000 2.886 184 T HA 0.636 4.986 4.350 -0.000 0.000 0.292 184 T C -1.560 173.263 174.700 0.204 0.000 1.012 184 T CA -0.664 61.499 62.100 0.106 0.000 0.982 184 T CB 1.215 70.129 68.868 0.077 0.000 1.018 184 T HN 0.536 nan 8.240 nan 0.000 0.451 185 L N 2.429 123.812 121.223 0.267 0.000 2.424 185 L HA 0.875 5.215 4.340 -0.000 0.000 0.258 185 L C -0.982 176.010 176.870 0.203 0.000 0.995 185 L CA -0.351 54.639 54.840 0.250 0.000 0.821 185 L CB 2.055 44.284 42.059 0.283 0.000 1.383 185 L HN 0.826 nan 8.230 nan 0.000 0.410 186 S N 1.494 117.344 115.700 0.249 0.000 2.579 186 S HA 0.839 5.309 4.470 -0.000 0.000 0.272 186 S C -1.089 173.782 174.600 0.451 0.000 1.141 186 S CA -0.639 57.722 58.200 0.268 0.000 0.843 186 S CB 1.810 65.112 63.200 0.171 0.000 1.122 186 S HN 0.757 nan 8.310 nan 0.000 0.468 187 S N 0.597 116.553 115.700 0.428 0.000 2.536 187 S HA 0.798 5.268 4.470 -0.000 0.000 0.271 187 S C -1.043 173.896 174.600 0.566 0.000 1.134 187 S CA -0.340 58.167 58.200 0.512 0.000 0.897 187 S CB 1.396 64.858 63.200 0.436 0.000 1.094 187 S HN 1.549 nan 8.310 nan 0.000 0.473 188 S N 2.127 118.111 115.700 0.472 0.000 2.536 188 S HA 0.857 5.327 4.470 -0.000 0.000 0.298 188 S C -1.053 173.516 174.600 -0.052 0.000 1.083 188 S CA -0.771 57.574 58.200 0.242 0.000 0.995 188 S CB 1.617 64.987 63.200 0.283 0.000 1.058 188 S HN 0.985 nan 8.310 nan 0.000 0.488 189 V N 1.934 121.622 119.914 -0.375 0.000 2.623 189 V HA 0.641 4.761 4.120 -0.000 0.000 0.304 189 V C -0.994 174.865 176.094 -0.391 0.000 1.054 189 V CA -0.143 61.799 62.300 -0.596 0.000 0.882 189 V CB 2.128 33.157 31.823 -1.322 0.000 1.002 189 V HN 1.131 nan 8.190 nan 0.000 0.424 190 T N 6.589 120.989 114.554 -0.256 0.000 2.758 190 T HA 0.669 5.019 4.350 -0.000 0.000 0.285 190 T C -0.282 174.325 174.700 -0.155 0.000 0.981 190 T CA -0.244 61.756 62.100 -0.166 0.000 0.965 190 T CB 1.246 70.067 68.868 -0.078 0.000 0.927 190 T HN 0.978 nan 8.240 nan 0.000 0.448 191 V N 0.709 120.546 119.914 -0.129 0.000 3.164 191 V HA 0.902 5.022 4.120 -0.000 0.000 0.313 191 V C 0.198 176.281 176.094 -0.018 0.000 1.188 191 V CA -1.254 61.002 62.300 -0.073 0.000 1.058 191 V CB 1.478 33.263 31.823 -0.063 0.000 1.110 191 V HN 0.847 nan 8.190 nan 0.000 0.453 192 T N -1.405 113.157 114.554 0.012 0.000 2.913 192 T HA 0.331 4.681 4.350 -0.000 0.000 0.287 192 T C 1.070 175.810 174.700 0.067 0.000 1.008 192 T CA 0.295 62.413 62.100 0.030 0.000 1.067 192 T CB 1.080 69.961 68.868 0.022 0.000 0.996 192 T HN 0.868 nan 8.240 nan 0.000 0.513 193 S N 1.482 117.221 115.700 0.066 0.000 2.440 193 S HA -0.069 4.401 4.470 -0.000 0.000 0.240 193 S C 1.274 175.919 174.600 0.075 0.000 1.014 193 S CA 0.698 58.950 58.200 0.087 0.000 0.980 193 S CB -0.444 62.792 63.200 0.060 0.000 0.775 193 S HN 0.797 nan 8.310 nan 0.000 0.499 197 W N 4.161 125.455 121.300 -0.011 0.000 2.512 197 W HA 0.686 5.346 4.660 -0.000 0.000 0.335 197 W C -2.990 173.529 176.519 -0.000 0.000 1.088 197 W CA -1.892 55.451 57.345 -0.004 0.000 1.236 197 W CB 1.170 30.623 29.460 -0.011 0.000 1.307 197 W HN 0.030 nan 8.180 nan 0.000 0.567 201 Q N 2.902 122.698 119.800 -0.006 0.000 2.245 201 Q HA 0.798 5.138 4.340 -0.000 0.000 0.256 201 Q C -0.326 175.744 176.000 0.116 0.000 0.942 201 Q CA -0.577 55.253 55.803 0.044 0.000 0.896 201 Q CB 0.933 29.707 28.738 0.060 0.000 1.272 201 Q HN 0.367 nan 8.270 nan 0.000 0.442 202 S N 2.545 118.319 115.700 0.124 0.000 2.576 202 S HA 0.549 5.019 4.470 -0.000 0.000 0.276 202 S C -0.019 174.743 174.600 0.270 0.000 1.339 202 S CA -0.682 57.646 58.200 0.215 0.000 1.039 202 S CB 0.315 63.605 63.200 0.151 0.000 0.902 202 S HN 0.587 nan 8.310 nan 0.000 0.516 203 I N 2.493 123.280 120.570 0.361 0.000 2.436 203 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 203 I C 0.275 176.586 176.117 0.324 0.000 1.010 203 I CA -0.192 61.285 61.300 0.296 0.000 1.098 203 I CB 1.204 39.299 38.000 0.159 0.000 1.266 203 I HN 0.769 nan 8.210 nan 0.000 0.434 207 N N 3.777 122.271 118.700 -0.343 0.000 2.424 207 N HA 0.691 5.431 4.740 -0.000 0.000 0.271 207 N C -0.945 174.429 175.510 -0.227 0.000 0.985 207 N CA -0.587 52.338 53.050 -0.208 0.000 0.921 207 N CB 1.948 40.354 38.487 -0.135 0.000 1.149 207 N HN 0.475 nan 8.380 nan 0.000 0.492 208 V N 0.905 120.707 119.914 -0.186 0.000 2.604 208 V HA 0.876 4.996 4.120 -0.000 0.000 0.305 208 V C -0.426 175.588 176.094 -0.133 0.000 1.043 208 V CA -0.807 61.383 62.300 -0.184 0.000 0.888 208 V CB 1.560 33.258 31.823 -0.209 0.000 0.995 208 V HN 0.792 nan 8.190 nan 0.000 0.429 209 A N 2.461 125.207 122.820 -0.123 0.000 2.393 209 A HA 0.748 5.068 4.320 -0.000 0.000 0.306 209 A C -0.927 176.628 177.584 -0.050 0.000 1.050 209 A CA -0.481 51.509 52.037 -0.078 0.000 0.724 209 A CB 1.215 20.172 19.000 -0.072 0.000 1.248 209 A HN 1.005 nan 8.150 nan 0.000 0.424 210 H N 5.036 124.015 119.070 -0.152 0.000 2.854 210 H HA 0.256 4.812 4.556 -0.000 0.000 0.275 210 H C -2.106 173.166 175.328 -0.093 0.000 1.198 210 H CA -1.938 54.013 56.048 -0.162 0.000 1.489 210 H CB 1.787 31.439 29.762 -0.184 0.000 1.519 210 H HN 0.467 nan 8.280 nan 0.000 0.503 211 P HA -0.219 nan 4.420 nan 0.000 0.216 211 P C 1.458 178.591 177.300 -0.279 0.000 1.157 211 P CA 1.808 64.784 63.100 -0.207 0.000 0.880 211 P CB 0.114 31.727 31.700 -0.144 0.000 0.791 212 A N 0.408 122.960 122.820 -0.446 0.000 2.042 212 A HA -0.196 4.124 4.320 -0.000 0.000 0.222 212 A C 2.159 179.595 177.584 -0.246 0.000 1.167 212 A CA 2.641 54.468 52.037 -0.350 0.000 0.649 212 A CB -1.322 17.451 19.000 -0.379 0.000 0.809 212 A HN 0.469 nan 8.150 nan 0.000 0.457 213 S N -3.257 112.268 115.700 -0.292 0.000 2.629 213 S HA 0.353 4.823 4.470 -0.000 0.000 0.236 213 S C 0.494 175.079 174.600 -0.025 0.000 1.010 213 S CA 0.736 58.908 58.200 -0.047 0.000 0.981 213 S CB -0.084 63.201 63.200 0.142 0.000 0.919 213 S HN 0.727 nan 8.310 nan 0.000 0.514 214 S N 1.289 116.946 115.700 -0.071 0.000 3.614 214 S HA -0.126 4.344 4.470 -0.000 0.000 0.360 214 S C -0.015 174.578 174.600 -0.012 0.000 1.023 214 S CA 0.962 59.138 58.200 -0.040 0.000 1.114 214 S CB -2.049 61.135 63.200 -0.026 0.000 0.907 214 S HN 0.790 nan 8.310 nan 0.000 0.470 215 T N 1.760 116.317 114.554 0.005 0.000 2.794 215 T HA 0.581 4.931 4.350 -0.000 0.000 0.280 215 T C -0.131 174.563 174.700 -0.010 0.000 0.987 215 T CA -0.574 61.536 62.100 0.017 0.000 0.993 215 T CB 1.516 70.420 68.868 0.059 0.000 0.939 215 T HN 0.222 nan 8.240 nan 0.000 0.449 216 K N 2.653 123.039 120.400 -0.023 0.000 2.578 216 K HA 0.659 4.979 4.320 -0.000 0.000 0.250 216 K C -1.728 174.846 176.600 -0.043 0.000 0.955 216 K CA -0.784 55.479 56.287 -0.039 0.000 0.825 216 K CB 1.447 33.926 32.500 -0.034 0.000 1.151 216 K HN 0.418 nan 8.250 nan 0.000 0.432 217 V N 3.447 123.323 119.914 -0.064 0.000 2.760 217 V HA 0.617 4.737 4.120 -0.000 0.000 0.309 217 V C -1.774 174.274 176.094 -0.077 0.000 1.077 217 V CA -0.511 61.751 62.300 -0.063 0.000 0.910 217 V CB 2.076 33.855 31.823 -0.073 0.000 1.008 217 V HN 0.888 nan 8.190 nan 0.000 0.424 218 D N 5.689 126.057 120.400 -0.054 0.000 2.408 218 D HA 0.454 5.094 4.640 -0.000 0.000 0.243 218 D C -0.967 175.315 176.300 -0.030 0.000 1.075 218 D CA -0.542 53.427 54.000 -0.051 0.000 0.832 218 D CB 2.026 42.810 40.800 -0.025 0.000 1.162 218 D HN 0.351 nan 8.370 nan 0.000 0.515 219 K N 1.972 122.348 120.400 -0.040 0.000 2.413 219 K HA 0.272 4.592 4.320 -0.000 0.000 0.257 219 K C -0.315 176.316 176.600 0.052 0.000 0.946 219 K CA -0.632 55.658 56.287 0.005 0.000 0.823 219 K CB 2.795 35.291 32.500 -0.006 0.000 1.109 219 K HN 0.295 nan 8.250 nan 0.000 0.427 220 K N 3.566 124.023 120.400 0.094 0.000 2.234 220 K HA 0.268 4.588 4.320 -0.000 0.000 0.282 220 K C -0.069 176.653 176.600 0.203 0.000 1.039 220 K CA -0.627 55.751 56.287 0.152 0.000 0.928 220 K CB 0.624 33.205 32.500 0.134 0.000 1.039 220 K HN 0.351 nan 8.250 nan 0.000 0.470 221 I N 5.248 125.988 120.570 0.283 0.000 2.278 221 I HA 0.111 4.280 4.170 -0.000 0.000 0.296 221 I C 0.324 176.753 176.117 0.520 0.000 1.121 221 I CA 0.046 61.539 61.300 0.322 0.000 1.267 221 I CB -0.040 38.073 38.000 0.188 0.000 1.447 221 I HN 0.569 nan 8.210 nan 0.000 0.509 222 E N 6.889 127.310 120.200 0.367 0.000 2.283 222 E HA 0.469 4.819 4.350 -0.000 0.000 0.271 222 E C -1.929 174.887 176.600 0.360 0.000 1.031 222 E CA -1.548 55.032 56.400 0.301 0.000 0.868 222 E CB 0.804 30.600 29.700 0.160 0.000 1.094 222 E HN 0.289 nan 8.360 nan 0.000 0.401 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.217 63.100 0.195 0.000 0.800 223 P CB 0.000 31.664 31.700 -0.061 0.000 0.726