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 1w2k_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKXXXXVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPXXXXXX XXXXXEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQVGTKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYWKXXSSGK KTAKTNTNEF LIDVDKGENY cFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVEcM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.703 174.700 0.005 0.000 1.109 6 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 6 T CB 0.000 68.859 68.868 -0.016 0.000 0.612 7 V N 3.189 123.125 119.914 0.036 0.000 2.427 7 V HA 0.980 5.101 4.120 0.000 0.000 0.286 7 V C 0.741 176.889 176.094 0.091 0.000 1.034 7 V CA -0.614 61.721 62.300 0.057 0.000 0.893 7 V CB 0.984 32.860 31.823 0.089 0.000 0.982 7 V HN 1.241 nan 8.190 nan 0.000 0.452 8 A N 4.265 127.118 122.820 0.056 0.000 2.546 8 A HA 0.630 4.950 4.320 0.000 0.000 0.243 8 A C 0.983 178.660 177.584 0.155 0.000 1.063 8 A CA 0.377 52.450 52.037 0.060 0.000 0.757 8 A CB -0.282 18.713 19.000 -0.007 0.000 0.991 8 A HN 2.190 nan 8.150 nan 0.000 0.503 9 A N 2.039 124.935 122.820 0.128 0.000 2.466 9 A HA 0.537 4.858 4.320 0.000 0.000 0.238 9 A C -0.020 177.648 177.584 0.140 0.000 1.074 9 A CA 0.688 52.783 52.037 0.096 0.000 0.774 9 A CB -0.152 18.674 19.000 -0.290 0.000 1.015 9 A HN 1.786 nan 8.150 nan 0.000 0.498 10 Y N -1.709 118.616 120.300 0.041 0.000 2.677 10 Y HA 0.604 5.154 4.550 0.000 0.000 0.334 10 Y C 0.009 175.942 175.900 0.055 0.000 1.154 10 Y CA -1.734 56.384 58.100 0.031 0.000 1.070 10 Y CB 0.610 39.090 38.460 0.033 0.000 1.294 10 Y HN 0.619 nan 8.280 nan 0.000 0.475 11 N N 0.265 119.043 118.700 0.130 0.000 2.725 11 N HA -0.161 4.579 4.740 0.000 0.000 0.251 11 N C -1.426 174.068 175.510 -0.027 0.000 1.031 11 N CA 0.668 53.745 53.050 0.044 0.000 0.720 11 N CB -1.041 37.452 38.487 0.010 0.000 0.930 11 N HN 0.637 nan 8.380 nan 0.000 0.543 12 L N 0.323 121.535 121.223 -0.019 0.000 2.453 12 L HA 0.252 4.592 4.340 0.000 0.000 0.272 12 L C 1.119 177.932 176.870 -0.094 0.000 1.182 12 L CA 0.863 55.662 54.840 -0.069 0.000 0.858 12 L CB 0.731 42.711 42.059 -0.131 0.000 1.120 12 L HN 0.111 nan 8.230 nan 0.000 0.474 13 T N 0.782 115.240 114.554 -0.160 0.000 2.903 13 T HA 0.463 4.813 4.350 0.000 0.000 0.299 13 T C -1.189 173.363 174.700 -0.247 0.000 1.093 13 T CA -0.534 61.497 62.100 -0.116 0.000 1.002 13 T CB 0.970 69.813 68.868 -0.041 0.000 1.127 13 T HN 0.305 nan 8.240 nan 0.000 0.488 14 W N 2.018 123.269 121.300 -0.082 0.000 2.433 14 W HA 0.548 5.208 4.660 0.000 0.000 0.315 14 W C 0.204 176.625 176.519 -0.163 0.000 1.087 14 W CA -0.812 56.401 57.345 -0.219 0.000 1.205 14 W CB 1.071 30.269 29.460 -0.436 0.000 1.288 14 W HN 0.083 nan 8.180 nan 0.000 0.504 15 K N 3.099 123.528 120.400 0.048 0.000 2.527 15 K HA 0.379 4.699 4.320 0.000 0.000 0.240 15 K C -0.861 175.748 176.600 0.016 0.000 0.989 15 K CA -0.489 55.812 56.287 0.022 0.000 0.985 15 K CB 1.738 34.224 32.500 -0.024 0.000 1.221 15 K HN 0.313 nan 8.250 nan 0.000 0.458 16 S N 1.541 117.265 115.700 0.041 0.000 2.561 16 S HA 0.571 5.041 4.470 0.000 0.000 0.303 16 S C -1.048 173.562 174.600 0.017 0.000 1.110 16 S CA -0.298 57.927 58.200 0.041 0.000 1.034 16 S CB 0.996 64.266 63.200 0.116 0.000 1.010 16 S HN 0.391 nan 8.310 nan 0.000 0.482 17 T N 4.955 119.507 114.554 -0.005 0.000 2.949 17 T HA 0.403 4.753 4.350 0.000 0.000 0.300 17 T C -0.489 174.204 174.700 -0.012 0.000 0.988 17 T CA -0.652 61.433 62.100 -0.026 0.000 0.993 17 T CB 0.860 69.726 68.868 -0.004 0.000 0.984 17 T HN 0.743 nan 8.240 nan 0.000 0.442 18 N N 1.918 120.584 118.700 -0.056 0.000 2.747 18 N HA -0.197 4.543 4.740 0.000 0.000 0.249 18 N C 0.210 175.887 175.510 0.279 0.000 1.107 18 N CA 1.011 54.122 53.050 0.102 0.000 0.707 18 N CB -1.606 36.963 38.487 0.137 0.000 1.054 18 N HN 0.869 nan 8.380 nan 0.000 0.555 19 F N -3.809 116.207 119.950 0.110 0.000 2.656 19 F HA -0.295 4.232 4.527 0.000 0.000 0.381 19 F C 0.970 176.823 175.800 0.088 0.000 0.603 19 F CA 1.199 59.263 58.000 0.107 0.000 1.335 19 F CB -1.221 37.831 39.000 0.087 0.000 1.836 19 F HN 0.068 nan 8.300 nan 0.000 0.290 20 K N 2.562 123.065 120.400 0.171 0.000 2.166 20 K HA 0.333 4.653 4.320 0.000 0.000 0.273 20 K C -0.367 176.278 176.600 0.075 0.000 1.095 20 K CA 0.467 56.822 56.287 0.114 0.000 0.985 20 K CB 0.170 32.711 32.500 0.069 0.000 1.172 20 K HN 0.125 nan 8.250 nan 0.000 0.401 21 T N 5.769 120.372 114.554 0.081 0.000 2.744 21 T HA 0.437 4.787 4.350 0.000 0.000 0.291 21 T C -0.240 174.483 174.700 0.038 0.000 0.957 21 T CA -0.610 61.517 62.100 0.045 0.000 1.002 21 T CB 0.436 69.321 68.868 0.028 0.000 0.919 21 T HN 0.301 nan 8.240 nan 0.000 0.468 22 I N 4.030 124.603 120.570 0.005 0.000 2.498 22 I HA 0.382 4.553 4.170 0.000 0.000 0.290 22 I C -0.521 175.527 176.117 -0.114 0.000 1.032 22 I CA -1.094 60.179 61.300 -0.046 0.000 1.073 22 I CB 1.743 39.703 38.000 -0.067 0.000 1.251 22 I HN 0.460 nan 8.210 nan 0.000 0.426 23 L N 6.890 127.993 121.223 -0.201 0.000 2.275 23 L HA 0.484 4.824 4.340 0.000 0.000 0.288 23 L C -0.138 176.604 176.870 -0.214 0.000 1.046 23 L CA 0.353 54.964 54.840 -0.382 0.000 0.805 23 L CB 0.725 42.440 42.059 -0.572 0.000 1.193 23 L HN 0.571 nan 8.230 nan 0.000 0.426 24 E N 3.884 123.949 120.200 -0.225 0.000 2.263 24 E HA 0.663 5.014 4.350 0.000 0.000 0.264 24 E C -1.681 174.840 176.600 -0.131 0.000 0.923 24 E CA -0.471 55.761 56.400 -0.280 0.000 0.802 24 E CB 1.842 31.382 29.700 -0.267 0.000 1.228 24 E HN 0.675 nan 8.360 nan 0.000 0.417 25 W N -0.024 121.091 121.300 -0.309 0.000 2.895 25 W HA 0.488 5.148 4.660 0.001 0.000 0.377 25 W C -1.361 174.937 176.519 -0.368 0.000 1.191 25 W CA -0.635 56.501 57.345 -0.349 0.000 1.179 25 W CB 0.485 29.711 29.460 -0.390 0.000 1.469 25 W HN 0.261 nan 8.180 nan 0.000 0.577 26 E N 1.375 121.489 120.200 -0.144 0.000 2.355 26 E HA 0.522 4.873 4.350 0.000 0.000 0.261 26 E C -2.417 174.117 176.600 -0.111 0.000 0.943 26 E CA -2.055 54.151 56.400 -0.322 0.000 0.806 26 E CB 2.675 31.942 29.700 -0.722 0.000 1.286 26 E HN 0.159 nan 8.360 nan 0.000 0.424 27 P HA 0.298 nan 4.420 nan 0.000 0.280 27 P C -1.029 176.314 177.300 0.072 0.000 1.272 27 P CA -0.472 62.666 63.100 0.063 0.000 0.819 27 P CB 1.659 33.515 31.700 0.260 0.000 1.122 34 Y N 1.612 122.135 120.300 0.373 0.000 2.693 34 Y HA 0.898 5.448 4.550 0.000 0.000 0.331 34 Y C 0.414 176.464 175.900 0.251 0.000 1.092 34 Y CA -1.011 57.283 58.100 0.323 0.000 1.131 34 Y CB 2.504 41.057 38.460 0.155 0.000 1.318 34 Y HN 0.446 nan 8.280 nan 0.000 0.510 35 T N 1.073 115.818 114.554 0.319 0.000 3.105 35 T HA 0.521 4.871 4.350 0.000 0.000 0.321 35 T C -1.455 173.121 174.700 -0.207 0.000 1.135 35 T CA -0.669 61.462 62.100 0.052 0.000 1.053 35 T CB 1.559 70.498 68.868 0.119 0.000 1.133 35 T HN 0.359 nan 8.240 nan 0.000 0.463 36 V N 3.289 123.023 119.914 -0.300 0.000 2.667 36 V HA 0.572 4.692 4.120 0.000 0.000 0.308 36 V C -0.368 175.510 176.094 -0.360 0.000 1.048 36 V CA -0.808 61.247 62.300 -0.408 0.000 0.928 36 V CB 1.921 33.566 31.823 -0.297 0.000 1.004 36 V HN 0.808 nan 8.190 nan 0.000 0.444 37 Q N 3.282 122.854 119.800 -0.381 0.000 2.375 37 Q HA 0.676 5.016 4.340 0.000 0.000 0.271 37 Q C -1.157 174.933 176.000 0.151 0.000 1.074 37 Q CA -0.555 55.179 55.803 -0.115 0.000 0.808 37 Q CB 3.352 31.960 28.738 -0.217 0.000 1.327 37 Q HN 0.730 nan 8.270 nan 0.000 0.441 38 I N 1.051 121.786 120.570 0.275 0.000 2.647 38 I HA 0.650 4.820 4.170 0.000 0.000 0.295 38 I C -1.047 175.191 176.117 0.203 0.000 1.078 38 I CA -0.277 61.210 61.300 0.311 0.000 1.048 38 I CB 1.858 40.015 38.000 0.261 0.000 1.239 38 I HN 0.870 nan 8.210 nan 0.000 0.421 39 S N 3.500 119.195 115.700 -0.008 0.000 2.672 39 S HA 0.677 5.147 4.470 0.000 0.000 0.271 39 S C -0.716 173.684 174.600 -0.334 0.000 1.171 39 S CA -0.375 57.617 58.200 -0.347 0.000 0.817 39 S CB 1.715 64.260 63.200 -1.092 0.000 1.150 39 S HN 0.762 nan 8.310 nan 0.000 0.478 40 T N -1.219 113.076 114.554 -0.433 0.000 2.932 40 T HA 0.536 4.887 4.350 0.000 0.000 0.289 40 T C 0.738 175.229 174.700 -0.349 0.000 1.039 40 T CA -1.028 60.816 62.100 -0.427 0.000 1.024 40 T CB 1.399 69.983 68.868 -0.473 0.000 1.090 40 T HN 0.691 nan 8.240 nan 0.000 0.496 41 K N 0.844 121.094 120.400 -0.249 0.000 2.259 41 K HA -0.158 4.162 4.320 0.000 0.000 0.206 41 K C 1.501 177.998 176.600 -0.172 0.000 1.044 41 K CA 1.937 58.119 56.287 -0.175 0.000 0.931 41 K CB -0.283 32.148 32.500 -0.115 0.000 0.726 41 K HN 0.781 nan 8.250 nan 0.000 0.467 42 S N -1.138 114.449 115.700 -0.189 0.000 2.952 42 S HA 0.254 4.724 4.470 0.000 0.000 0.251 42 S C 0.206 174.704 174.600 -0.170 0.000 1.021 42 S CA -0.547 57.563 58.200 -0.150 0.000 1.067 42 S CB 1.199 64.334 63.200 -0.108 0.000 1.002 42 S HN 0.221 nan 8.310 nan 0.000 0.574 43 G N 0.316 108.968 108.800 -0.247 0.000 2.537 43 G HA2 0.588 4.548 3.960 0.000 0.000 0.323 43 G HA3 0.588 4.548 3.960 0.000 0.000 0.323 43 G C -1.110 173.624 174.900 -0.276 0.000 1.207 43 G CA -0.595 44.369 45.100 -0.226 0.000 0.976 43 G HN 0.181 nan 8.290 nan 0.000 0.487 44 D N -0.777 119.527 120.400 -0.160 0.000 2.361 44 D HA 0.149 4.789 4.640 0.000 0.000 0.239 44 D C -0.501 175.720 176.300 -0.132 0.000 1.200 44 D CA 0.473 54.419 54.000 -0.090 0.000 0.915 44 D CB 0.675 41.481 40.800 0.010 0.000 1.170 44 D HN 0.309 nan 8.370 nan 0.000 0.444 45 W N 0.813 122.130 121.300 0.027 0.000 2.351 45 W HA 0.281 4.941 4.660 -0.000 0.000 0.311 45 W C 0.722 177.265 176.519 0.040 0.000 1.168 45 W CA -0.608 56.752 57.345 0.025 0.000 1.200 45 W CB 0.784 30.256 29.460 0.022 0.000 1.221 45 W HN -0.011 nan 8.180 nan 0.000 0.519 46 K N 2.940 123.509 120.400 0.281 0.000 2.394 46 K HA 0.389 4.709 4.320 0.000 0.000 0.260 46 K C -0.370 176.327 176.600 0.161 0.000 0.967 46 K CA -0.408 55.999 56.287 0.199 0.000 0.855 46 K CB 0.892 33.480 32.500 0.147 0.000 1.101 46 K HN 0.342 nan 8.250 nan 0.000 0.433 47 S N 3.861 119.666 115.700 0.175 0.000 2.549 47 S HA 0.211 4.681 4.470 0.000 0.000 0.283 47 S C -0.553 173.949 174.600 -0.162 0.000 1.320 47 S CA -0.274 57.975 58.200 0.081 0.000 1.058 47 S CB 0.503 63.884 63.200 0.301 0.000 0.882 47 S HN 0.463 nan 8.310 nan 0.000 0.498 48 K N 0.549 120.670 120.400 -0.463 0.000 2.477 48 K HA 0.398 4.718 4.320 0.000 0.000 0.255 48 K C -0.498 175.652 176.600 -0.749 0.000 0.952 48 K CA -0.787 55.109 56.287 -0.652 0.000 0.826 48 K CB 1.560 33.909 32.500 -0.252 0.000 1.331 48 K HN 0.745 nan 8.250 nan 0.000 0.437 49 c N 1.735 119.925 118.600 -0.683 0.000 3.896 49 c HA -0.152 4.419 4.570 0.000 0.000 0.300 49 c C 0.189 174.101 174.090 -0.297 0.000 1.322 49 c CA -0.247 55.883 56.329 -0.332 0.000 2.130 49 c CB -2.952 39.496 42.510 -0.102 0.000 1.363 49 c HN 0.607 nan 8.230 nan 0.000 0.642 50 F N -0.171 119.778 119.950 -0.002 0.000 2.612 50 F HA 0.303 4.830 4.527 0.000 0.000 0.389 50 F C 1.215 177.019 175.800 0.006 0.000 1.055 50 F CA 0.377 58.302 58.000 -0.125 0.000 1.232 50 F CB -0.278 38.682 39.000 -0.066 0.000 1.044 50 F HN 0.505 nan 8.300 nan 0.000 0.560 51 Y N 0.193 120.642 120.300 0.249 0.000 2.973 51 Y HA -0.299 4.251 4.550 0.000 0.000 0.210 51 Y C 0.938 176.948 175.900 0.184 0.000 1.191 51 Y CA 0.663 58.867 58.100 0.173 0.000 0.991 51 Y CB -2.307 36.199 38.460 0.076 0.000 1.231 51 Y HN 0.717 nan 8.280 nan 0.000 0.504 52 T N -0.308 114.433 114.554 0.312 0.000 2.882 52 T HA 0.393 4.743 4.350 0.000 0.000 0.287 52 T C 1.243 176.140 174.700 0.328 0.000 1.014 52 T CA 0.132 62.395 62.100 0.271 0.000 1.049 52 T CB 0.886 69.887 68.868 0.222 0.000 1.001 52 T HN 0.447 nan 8.240 nan 0.000 0.525 53 T N 0.001 114.698 114.554 0.238 0.000 3.092 53 T HA 0.284 4.635 4.350 0.000 0.000 0.258 53 T C 0.014 174.840 174.700 0.210 0.000 1.031 53 T CA -0.527 61.713 62.100 0.234 0.000 0.925 53 T CB 0.071 69.022 68.868 0.138 0.000 1.036 53 T HN 0.421 nan 8.240 nan 0.000 0.544 54 D N 2.959 123.451 120.400 0.152 0.000 2.312 54 D HA 0.309 4.949 4.640 0.000 0.000 0.248 54 D C 0.687 176.843 176.300 -0.240 0.000 1.086 54 D CA -0.073 53.901 54.000 -0.043 0.000 0.948 54 D CB 1.610 42.350 40.800 -0.100 0.000 1.162 54 D HN 0.317 nan 8.370 nan 0.000 0.446 55 T N -1.675 112.499 114.554 -0.633 0.000 3.213 55 T HA 0.400 4.750 4.350 0.000 0.000 0.240 55 T C 0.018 173.513 174.700 -2.009 0.000 1.033 55 T CA -0.689 60.451 62.100 -1.601 0.000 1.087 55 T CB -0.535 67.691 68.868 -1.071 0.000 1.119 55 T HN 0.543 nan 8.240 nan 0.000 0.571 56 E N -0.840 118.404 120.200 -1.593 0.000 2.396 56 E HA 0.552 4.902 4.350 0.000 0.000 0.280 56 E C -1.994 174.398 176.600 -0.346 0.000 1.065 56 E CA -1.301 54.566 56.400 -0.888 0.000 0.831 56 E CB 1.349 30.753 29.700 -0.494 0.000 1.272 56 E HN 0.205 nan 8.360 nan 0.000 0.443 57 c N 2.132 120.665 118.600 -0.112 0.000 2.871 57 c HA 0.426 4.996 4.570 0.000 0.000 0.378 57 c C -1.576 172.490 174.090 -0.039 0.000 1.052 57 c CA -0.535 55.787 56.329 -0.011 0.000 1.250 57 c CB 0.930 43.495 42.510 0.091 0.000 1.689 57 c HN 0.873 nan 8.230 nan 0.000 0.506 58 D N 3.854 124.236 120.400 -0.031 0.000 2.339 58 D HA 0.327 4.967 4.640 0.000 0.000 0.256 58 D C 0.513 176.817 176.300 0.007 0.000 1.214 58 D CA 0.099 54.093 54.000 -0.011 0.000 0.877 58 D CB 0.654 41.454 40.800 0.001 0.000 1.111 58 D HN 0.637 nan 8.370 nan 0.000 0.478 59 L N 3.189 124.430 121.223 0.030 0.000 2.808 59 L HA 0.084 4.424 4.340 0.000 0.000 0.246 59 L C 1.962 178.865 176.870 0.055 0.000 1.153 59 L CA -0.163 54.710 54.840 0.054 0.000 0.956 59 L CB 0.067 42.194 42.059 0.112 0.000 1.270 59 L HN 0.407 nan 8.230 nan 0.000 0.528 60 T N 0.022 114.612 114.554 0.060 0.000 2.592 60 T HA -0.259 4.092 4.350 0.000 0.000 0.267 60 T C 1.369 176.109 174.700 0.066 0.000 1.060 60 T CA 2.108 64.254 62.100 0.077 0.000 1.167 60 T CB -0.155 68.771 68.868 0.098 0.000 0.863 60 T HN 0.354 nan 8.240 nan 0.000 0.431 61 D N 0.632 121.071 120.400 0.065 0.000 2.190 61 D HA -0.099 4.541 4.640 0.000 0.000 0.200 61 D C 2.265 178.597 176.300 0.053 0.000 0.992 61 D CA 0.895 54.931 54.000 0.059 0.000 0.854 61 D CB -0.147 40.688 40.800 0.058 0.000 0.936 61 D HN 0.467 nan 8.370 nan 0.000 0.462 62 E N 0.504 120.736 120.200 0.053 0.000 2.076 62 E HA -0.094 4.256 4.350 0.000 0.000 0.190 62 E C 2.381 179.013 176.600 0.054 0.000 0.979 62 E CA 0.387 56.836 56.400 0.081 0.000 0.807 62 E CB -0.271 29.494 29.700 0.108 0.000 0.761 62 E HN 0.476 nan 8.360 nan 0.000 0.454 63 I N -0.645 119.844 120.570 -0.135 0.000 2.761 63 I HA -0.099 4.071 4.170 0.000 0.000 0.261 63 I C 2.064 178.137 176.117 -0.073 0.000 1.198 63 I CA 0.513 61.554 61.300 -0.432 0.000 1.482 63 I CB -0.956 36.710 38.000 -0.557 0.000 1.100 63 I HN -0.093 nan 8.210 nan 0.000 0.445 64 V N -1.228 118.692 119.914 0.010 0.000 3.380 64 V HA 0.073 4.193 4.120 0.000 0.000 0.268 64 V C 2.008 178.104 176.094 0.005 0.000 1.168 64 V CA 0.905 63.209 62.300 0.007 0.000 1.156 64 V CB -1.606 30.226 31.823 0.014 0.000 0.785 64 V HN 0.404 nan 8.190 nan 0.000 0.487 65 K N 0.855 121.290 120.400 0.057 0.000 2.439 65 K HA 0.037 4.357 4.320 0.000 0.000 0.197 65 K C 0.306 176.945 176.600 0.064 0.000 1.041 65 K CA 1.009 57.331 56.287 0.058 0.000 0.970 65 K CB 0.068 32.622 32.500 0.089 0.000 0.773 65 K HN 0.530 nan 8.250 nan 0.000 0.479 66 D N -0.313 120.156 120.400 0.116 0.000 2.484 66 D HA -0.053 4.587 4.640 0.000 0.000 0.223 66 D C 0.574 176.979 176.300 0.175 0.000 1.350 66 D CA -0.151 53.906 54.000 0.095 0.000 0.940 66 D CB 0.468 41.311 40.800 0.070 0.000 1.525 66 D HN -0.111 nan 8.370 nan 0.000 0.504 67 V N 1.563 121.528 119.914 0.086 0.000 2.490 67 V HA -0.108 4.012 4.120 0.000 0.000 0.250 67 V C 1.862 178.059 176.094 0.171 0.000 1.061 67 V CA 1.025 63.419 62.300 0.157 0.000 1.064 67 V CB -0.399 31.475 31.823 0.085 0.000 0.670 67 V HN 0.236 nan 8.190 nan 0.000 0.461 68 K N -0.052 120.370 120.400 0.038 0.000 2.283 68 K HA 0.042 4.362 4.320 0.000 0.000 0.202 68 K C 1.201 177.785 176.600 -0.027 0.000 1.048 68 K CA 0.418 56.663 56.287 -0.070 0.000 0.948 68 K CB -0.301 32.087 32.500 -0.186 0.000 0.742 68 K HN 0.577 nan 8.250 nan 0.000 0.458 69 Q N 0.654 120.474 119.800 0.034 0.000 2.492 69 Q HA 0.066 4.406 4.340 0.000 0.000 0.238 69 Q C -0.226 175.777 176.000 0.004 0.000 1.045 69 Q CA 0.601 56.364 55.803 -0.067 0.000 0.934 69 Q CB 0.638 29.208 28.738 -0.279 0.000 1.276 69 Q HN -0.047 nan 8.270 nan 0.000 0.521 70 T N 2.351 116.825 114.554 -0.134 0.000 2.770 70 T HA 0.478 4.829 4.350 0.000 0.000 0.283 70 T C -0.877 173.775 174.700 -0.080 0.000 0.988 70 T CA -0.344 61.736 62.100 -0.035 0.000 0.957 70 T CB 0.141 68.971 68.868 -0.063 0.000 0.930 70 T HN 0.197 nan 8.240 nan 0.000 0.443 71 Y N 2.138 122.419 120.300 -0.032 0.000 2.496 71 Y HA 0.704 5.254 4.550 0.001 0.000 0.331 71 Y C -0.024 175.952 175.900 0.127 0.000 1.140 71 Y CA -1.700 56.419 58.100 0.031 0.000 1.166 71 Y CB 1.063 39.568 38.460 0.074 0.000 1.249 71 Y HN 0.285 nan 8.280 nan 0.000 0.479 72 L N 1.858 123.271 121.223 0.316 0.000 2.401 72 L HA 0.904 5.244 4.340 0.000 0.000 0.266 72 L C -1.315 175.829 176.870 0.457 0.000 0.991 72 L CA -0.637 54.426 54.840 0.371 0.000 0.818 72 L CB 1.531 43.733 42.059 0.239 0.000 1.321 72 L HN 0.781 nan 8.230 nan 0.000 0.413 73 A N 5.352 128.441 122.820 0.449 0.000 2.475 73 A HA 0.914 5.234 4.320 0.000 0.000 0.301 73 A C -1.061 176.555 177.584 0.053 0.000 1.059 73 A CA -0.730 51.471 52.037 0.273 0.000 0.710 73 A CB 1.819 20.891 19.000 0.120 0.000 1.288 73 A HN 0.779 nan 8.150 nan 0.000 0.408 74 R N 0.225 120.634 120.500 -0.152 0.000 2.795 74 R HA 0.792 5.133 4.340 0.000 0.000 0.275 74 R C -1.847 174.121 176.300 -0.553 0.000 0.981 74 R CA -0.792 55.104 56.100 -0.340 0.000 0.917 74 R CB 1.837 31.834 30.300 -0.506 0.000 1.202 74 R HN 0.294 nan 8.270 nan 0.000 0.469 75 V N 3.122 122.742 119.914 -0.489 0.000 2.350 75 V HA 0.367 4.487 4.120 0.000 0.000 0.285 75 V C -0.840 175.096 176.094 -0.264 0.000 1.014 75 V CA -0.691 61.237 62.300 -0.619 0.000 0.831 75 V CB 0.784 31.995 31.823 -1.019 0.000 1.000 75 V HN 0.519 nan 8.190 nan 0.000 0.433 76 F N 2.080 121.893 119.950 -0.227 0.000 2.399 76 F HA 0.501 5.028 4.527 0.000 0.000 0.342 76 F C 0.996 176.627 175.800 -0.282 0.000 1.106 76 F CA -0.556 57.294 58.000 -0.250 0.000 1.196 76 F CB 1.188 39.994 39.000 -0.323 0.000 1.163 76 F HN 0.347 nan 8.300 nan 0.000 0.547 77 S N 2.697 118.289 115.700 -0.180 0.000 2.472 77 S HA 0.694 5.164 4.470 0.000 0.000 0.303 77 S C -1.341 172.972 174.600 -0.478 0.000 1.099 77 S CA -0.529 57.541 58.200 -0.216 0.000 1.077 77 S CB 0.814 63.987 63.200 -0.044 0.000 1.031 77 S HN 0.386 nan 8.310 nan 0.000 0.487 78 Y N 1.829 122.095 120.300 -0.057 0.000 2.512 78 Y HA 0.494 5.044 4.550 0.000 0.000 0.348 78 Y C -1.950 173.911 175.900 -0.064 0.000 0.990 78 Y CA -2.129 55.960 58.100 -0.017 0.000 1.033 78 Y CB 0.825 39.322 38.460 0.063 0.000 1.259 78 Y HN 0.455 nan 8.280 nan 0.000 0.461 92 P HA 0.138 nan 4.420 nan 0.000 0.272 92 P C -0.946 176.217 177.300 -0.229 0.000 1.248 92 P CA -0.598 62.328 63.100 -0.290 0.000 0.799 92 P CB 0.399 31.776 31.700 -0.538 0.000 0.997 93 L N 1.030 122.125 121.223 -0.214 0.000 2.305 93 L HA 0.355 4.695 4.340 0.000 0.000 0.281 93 L C -0.156 176.692 176.870 -0.037 0.000 1.085 93 L CA 0.114 54.853 54.840 -0.169 0.000 0.813 93 L CB -0.162 41.819 42.059 -0.131 0.000 1.157 93 L HN 0.411 nan 8.230 nan 0.000 0.436 94 Y N 1.056 121.334 120.300 -0.035 0.000 2.818 94 Y HA 0.903 5.453 4.550 0.000 0.000 0.322 94 Y C -0.858 175.030 175.900 -0.020 0.000 1.323 94 Y CA -1.488 56.636 58.100 0.040 0.000 1.090 94 Y CB 1.421 40.040 38.460 0.265 0.000 1.328 94 Y HN 0.480 nan 8.280 nan 0.000 0.482 95 E N 0.350 120.730 120.200 0.300 0.000 2.372 95 E HA 0.423 4.773 4.350 0.000 0.000 0.279 95 E C -2.052 174.632 176.600 0.140 0.000 0.946 95 E CA -0.735 55.759 56.400 0.156 0.000 0.769 95 E CB 1.511 31.217 29.700 0.011 0.000 1.230 95 E HN 0.677 nan 8.360 nan 0.000 0.442 96 N N 0.947 119.731 118.700 0.140 0.000 2.443 96 N HA 0.365 5.105 4.740 0.000 0.000 0.295 96 N C -0.722 174.835 175.510 0.079 0.000 1.076 96 N CA -0.406 52.709 53.050 0.109 0.000 0.919 96 N CB 1.742 40.334 38.487 0.174 0.000 1.176 96 N HN 0.562 nan 8.380 nan 0.000 0.487 97 S N 1.096 116.842 115.700 0.076 0.000 2.681 97 S HA 0.583 5.053 4.470 0.000 0.000 0.270 97 S C -2.524 172.240 174.600 0.272 0.000 1.209 97 S CA -0.988 57.260 58.200 0.081 0.000 0.988 97 S CB 0.889 64.039 63.200 -0.085 0.000 1.006 97 S HN 0.239 nan 8.310 nan 0.000 0.558 98 P HA 0.287 nan 4.420 nan 0.000 0.274 98 P C -0.398 177.193 177.300 0.484 0.000 1.246 98 P CA -0.479 62.851 63.100 0.384 0.000 0.795 98 P CB 0.269 32.200 31.700 0.384 0.000 1.006 99 E N 0.147 120.524 120.200 0.295 0.000 2.404 99 E HA 0.273 4.623 4.350 0.000 0.000 0.261 99 E C -0.957 175.738 176.600 0.159 0.000 1.074 99 E CA 0.210 56.746 56.400 0.227 0.000 0.917 99 E CB 0.241 30.014 29.700 0.122 0.000 0.965 99 E HN 0.323 nan 8.360 nan 0.000 0.433 100 F N 1.219 121.057 119.950 -0.187 0.000 2.831 100 F HA 0.201 4.728 4.527 0.000 0.000 0.346 100 F C -1.141 174.500 175.800 -0.265 0.000 1.224 100 F CA -0.412 57.294 58.000 -0.490 0.000 1.048 100 F CB 1.397 39.470 39.000 -1.546 0.000 1.339 100 F HN 0.155 nan 8.300 nan 0.000 0.514 101 T N 8.377 122.546 114.554 -0.642 0.000 2.832 101 T HA 0.226 4.576 4.350 0.000 0.000 0.313 101 T C -1.950 172.319 174.700 -0.719 0.000 1.035 101 T CA -1.205 60.652 62.100 -0.404 0.000 0.950 101 T CB 1.283 70.034 68.868 -0.195 0.000 0.984 101 T HN 0.341 nan 8.240 nan 0.000 0.486 102 P HA -0.222 nan 4.420 nan 0.000 0.212 102 P C 1.214 178.457 177.300 -0.095 0.000 1.174 102 P CA 1.036 63.920 63.100 -0.361 0.000 0.934 102 P CB -0.048 31.760 31.700 0.180 0.000 0.791 103 Y N -0.238 120.102 120.300 0.066 0.000 2.283 103 Y HA -0.187 4.363 4.550 0.001 0.000 0.285 103 Y C 1.719 177.695 175.900 0.127 0.000 1.176 103 Y CA 1.520 59.707 58.100 0.145 0.000 1.229 103 Y CB -0.729 37.755 38.460 0.040 0.000 0.975 103 Y HN -0.109 nan 8.280 nan 0.000 0.537 104 L N -1.401 119.902 121.223 0.133 0.000 2.731 104 L HA 0.168 4.508 4.340 0.000 0.000 0.240 104 L C 1.323 178.137 176.870 -0.093 0.000 1.120 104 L CA 0.229 55.107 54.840 0.063 0.000 0.913 104 L CB 0.159 42.249 42.059 0.051 0.000 1.213 104 L HN 0.062 nan 8.230 nan 0.000 0.515 105 E N -1.147 118.909 120.200 -0.239 0.000 2.414 105 E HA 0.052 4.403 4.350 0.000 0.000 0.208 105 E C 0.716 177.236 176.600 -0.132 0.000 0.820 105 E CA -0.054 56.208 56.400 -0.230 0.000 1.143 105 E CB 0.607 30.065 29.700 -0.404 0.000 1.150 105 E HN 0.073 nan 8.360 nan 0.000 0.540 106 T N 1.877 116.309 114.554 -0.202 0.000 2.939 106 T HA -0.030 4.320 4.350 0.000 0.000 0.312 106 T C 0.152 174.753 174.700 -0.165 0.000 1.064 106 T CA 0.064 62.066 62.100 -0.163 0.000 1.136 106 T CB 0.127 68.627 68.868 -0.613 0.000 1.035 106 T HN -0.012 nan 8.240 nan 0.000 0.538 107 N N 4.106 122.747 118.700 -0.098 0.000 2.529 107 N HA 0.232 4.972 4.740 0.000 0.000 0.278 107 N C -0.377 175.070 175.510 -0.104 0.000 1.146 107 N CA -0.321 52.679 53.050 -0.083 0.000 0.980 107 N CB 0.951 39.419 38.487 -0.032 0.000 1.124 107 N HN 0.552 nan 8.380 nan 0.000 0.458 108 L N 1.705 122.863 121.223 -0.107 0.000 2.278 108 L HA 0.271 4.611 4.340 0.000 0.000 0.287 108 L C 1.675 178.525 176.870 -0.033 0.000 1.072 108 L CA -0.556 54.229 54.840 -0.092 0.000 0.819 108 L CB 0.338 42.307 42.059 -0.151 0.000 1.176 108 L HN 0.522 nan 8.230 nan 0.000 0.435 109 G N 2.498 111.299 108.800 0.001 0.000 2.597 109 G HA2 -0.084 3.876 3.960 0.000 0.000 0.283 109 G HA3 -0.084 3.876 3.960 0.000 0.000 0.283 109 G C -0.200 174.720 174.900 0.033 0.000 1.319 109 G CA -0.356 44.756 45.100 0.020 0.000 1.054 109 G HN 0.684 nan 8.290 nan 0.000 0.583 110 Q N 0.821 120.644 119.800 0.038 0.000 2.314 110 Q HA 0.227 4.568 4.340 0.000 0.000 0.257 110 Q C -1.819 174.226 176.000 0.075 0.000 0.975 110 Q CA -1.780 54.053 55.803 0.051 0.000 0.933 110 Q CB 1.076 29.838 28.738 0.039 0.000 1.195 110 Q HN 0.323 nan 8.270 nan 0.000 0.426 111 P HA 0.031 nan 4.420 nan 0.000 0.272 111 P C -0.903 176.450 177.300 0.089 0.000 1.248 111 P CA -0.072 63.115 63.100 0.146 0.000 0.799 111 P CB 0.706 32.554 31.700 0.247 0.000 0.997 112 T N -0.003 114.588 114.554 0.062 0.000 3.041 112 T HA 0.398 4.748 4.350 0.000 0.000 0.321 112 T C -0.084 174.623 174.700 0.010 0.000 1.184 112 T CA -0.461 61.661 62.100 0.037 0.000 1.050 112 T CB 0.827 69.715 68.868 0.035 0.000 1.159 112 T HN 0.215 nan 8.240 nan 0.000 0.469 113 I N 3.181 123.757 120.570 0.010 0.000 2.308 113 I HA 0.151 4.322 4.170 0.000 0.000 0.293 113 I C 1.844 177.991 176.117 0.050 0.000 1.078 113 I CA -0.159 61.139 61.300 -0.004 0.000 1.292 113 I CB 1.223 39.188 38.000 -0.059 0.000 1.423 113 I HN 0.797 nan 8.210 nan 0.000 0.493 114 Q N 5.561 125.381 119.800 0.034 0.000 2.167 114 Q HA -0.100 4.241 4.340 0.000 0.000 0.202 114 Q C 0.246 176.302 176.000 0.093 0.000 0.970 114 Q CA 1.137 56.969 55.803 0.048 0.000 0.855 114 Q CB 0.407 29.152 28.738 0.013 0.000 0.911 114 Q HN 0.832 nan 8.270 nan 0.000 0.438 115 S N -1.545 114.249 115.700 0.156 0.000 2.688 115 S HA 0.487 4.957 4.470 0.000 0.000 0.269 115 S C -1.537 173.288 174.600 0.374 0.000 1.060 115 S CA -0.795 57.536 58.200 0.218 0.000 0.844 115 S CB 0.570 63.791 63.200 0.036 0.000 1.095 115 S HN 0.415 nan 8.310 nan 0.000 0.466 116 F N -0.886 119.013 119.950 -0.084 0.000 2.839 116 F HA 0.778 5.306 4.527 0.000 0.000 0.344 116 F C -0.803 174.942 175.800 -0.091 0.000 1.242 116 F CA -0.931 56.987 58.000 -0.136 0.000 1.091 116 F CB 0.854 39.719 39.000 -0.224 0.000 1.374 116 F HN 0.915 nan 8.300 nan 0.000 0.553 117 E N 2.664 122.843 120.200 -0.035 0.000 2.204 117 E HA 0.407 4.757 4.350 0.000 0.000 0.276 117 E C -1.388 175.188 176.600 -0.041 0.000 0.974 117 E CA -0.670 55.687 56.400 -0.071 0.000 0.815 117 E CB 1.820 31.482 29.700 -0.063 0.000 1.119 117 E HN 0.829 nan 8.360 nan 0.000 0.393 118 Q N 3.144 122.922 119.800 -0.036 0.000 2.333 118 Q HA 0.426 4.766 4.340 0.000 0.000 0.267 118 Q C -1.633 174.355 176.000 -0.020 0.000 1.012 118 Q CA -0.790 55.002 55.803 -0.017 0.000 0.824 118 Q CB 1.854 30.600 28.738 0.014 0.000 1.290 118 Q HN 0.404 nan 8.270 nan 0.000 0.449 119 V N 4.866 124.768 119.914 -0.019 0.000 2.315 119 V HA 0.444 4.565 4.120 0.000 0.000 0.265 119 V C 0.723 176.812 176.094 -0.009 0.000 1.019 119 V CA 0.393 62.683 62.300 -0.016 0.000 0.824 119 V CB 0.054 31.864 31.823 -0.021 0.000 1.072 119 V HN 1.122 nan 8.190 nan 0.000 0.448 120 G N 3.776 112.576 108.800 -0.000 0.000 2.609 120 G HA2 -0.389 3.571 3.960 0.000 0.000 0.288 120 G HA3 -0.389 3.571 3.960 0.000 0.000 0.288 120 G C 1.131 176.039 174.900 0.014 0.000 1.211 120 G CA 1.023 46.127 45.100 0.007 0.000 0.963 120 G HN 0.693 nan 8.290 nan 0.000 0.541 121 T N 1.293 115.853 114.554 0.010 0.000 3.014 121 T HA 0.245 4.595 4.350 0.000 0.000 0.263 121 T C 1.116 175.811 174.700 -0.009 0.000 1.078 121 T CA 1.948 64.057 62.100 0.014 0.000 1.135 121 T CB -0.257 68.621 68.868 0.017 0.000 0.895 121 T HN 0.514 nan 8.240 nan 0.000 0.480 122 K N 0.809 121.195 120.400 -0.024 0.000 2.098 122 K HA 0.634 4.954 4.320 0.000 0.000 0.258 122 K C -1.261 175.300 176.600 -0.066 0.000 0.973 122 K CA -0.724 55.531 56.287 -0.054 0.000 0.898 122 K CB 2.269 34.741 32.500 -0.047 0.000 1.057 122 K HN -0.065 nan 8.250 nan 0.000 0.447 123 V N 1.898 121.744 119.914 -0.113 0.000 2.638 123 V HA 0.178 4.298 4.120 0.000 0.000 0.306 123 V C -0.641 175.365 176.094 -0.147 0.000 1.052 123 V CA -1.060 61.168 62.300 -0.119 0.000 0.885 123 V CB 1.781 33.515 31.823 -0.148 0.000 0.999 123 V HN 0.778 nan 8.190 nan 0.000 0.424 124 N N 3.935 122.576 118.700 -0.098 0.000 2.462 124 N HA 0.325 5.065 4.740 0.000 0.000 0.242 124 N C -1.159 174.303 175.510 -0.079 0.000 1.010 124 N CA -0.141 52.861 53.050 -0.080 0.000 0.939 124 N CB 1.695 40.152 38.487 -0.051 0.000 1.127 124 N HN 0.425 nan 8.380 nan 0.000 0.509 125 V N 3.420 123.260 119.914 -0.124 0.000 2.350 125 V HA 0.276 4.396 4.120 0.000 0.000 0.276 125 V C 0.529 176.636 176.094 0.022 0.000 1.028 125 V CA -0.432 61.770 62.300 -0.162 0.000 0.860 125 V CB 1.213 32.725 31.823 -0.519 0.000 0.990 125 V HN 0.562 nan 8.190 nan 0.000 0.453 126 T N 4.607 119.169 114.554 0.013 0.000 2.902 126 T HA 0.601 4.951 4.350 0.000 0.000 0.283 126 T C -0.285 174.399 174.700 -0.028 0.000 1.009 126 T CA -0.332 61.770 62.100 0.003 0.000 1.051 126 T CB 1.748 70.611 68.868 -0.008 0.000 0.999 126 T HN 0.366 nan 8.240 nan 0.000 0.474 127 V N 2.766 122.616 119.914 -0.107 0.000 2.459 127 V HA 0.362 4.482 4.120 0.000 0.000 0.295 127 V C 0.359 176.336 176.094 -0.195 0.000 1.029 127 V CA -1.022 61.150 62.300 -0.213 0.000 0.874 127 V CB 1.573 33.061 31.823 -0.559 0.000 0.985 127 V HN 0.887 nan 8.190 nan 0.000 0.438 128 E N 2.898 123.034 120.200 -0.107 0.000 2.376 128 E HA -0.025 4.325 4.350 0.000 0.000 0.266 128 E C -0.445 176.132 176.600 -0.039 0.000 1.009 128 E CA -0.372 55.998 56.400 -0.050 0.000 0.902 128 E CB 0.650 30.345 29.700 -0.008 0.000 0.972 128 E HN 0.696 nan 8.360 nan 0.000 0.439 129 D N 4.788 125.185 120.400 -0.006 0.000 2.551 129 D HA 0.016 4.656 4.640 0.000 0.000 0.223 129 D C -0.308 176.035 176.300 0.072 0.000 1.144 129 D CA -0.000 54.028 54.000 0.046 0.000 1.025 129 D CB -0.222 40.606 40.800 0.047 0.000 1.085 129 D HN 0.476 nan 8.370 nan 0.000 0.506 130 E N 1.746 121.999 120.200 0.088 0.000 2.492 130 E HA -0.081 4.269 4.350 0.000 0.000 0.266 130 E C 0.113 176.772 176.600 0.097 0.000 1.047 130 E CA -0.054 56.396 56.400 0.084 0.000 0.968 130 E CB 0.627 30.386 29.700 0.098 0.000 0.960 130 E HN 0.220 nan 8.360 nan 0.000 0.452 131 R N 1.216 121.757 120.500 0.068 0.000 2.532 131 R HA 0.291 4.631 4.340 0.000 0.000 0.272 131 R C -0.099 176.256 176.300 0.091 0.000 1.032 131 R CA -0.288 55.858 56.100 0.076 0.000 1.089 131 R CB 1.337 31.653 30.300 0.026 0.000 1.098 131 R HN 0.713 nan 8.270 nan 0.000 0.526 132 T N -2.024 112.621 114.554 0.151 0.000 2.942 132 T HA 0.300 4.650 4.350 0.000 0.000 0.289 132 T C 1.116 175.968 174.700 0.254 0.000 1.044 132 T CA -0.905 61.325 62.100 0.216 0.000 1.023 132 T CB 0.991 70.008 68.868 0.250 0.000 1.123 132 T HN 0.175 nan 8.240 nan 0.000 0.512 133 L N 1.181 122.571 121.223 0.279 0.000 2.465 133 L HA 0.145 4.485 4.340 0.000 0.000 0.224 133 L C 0.812 177.894 176.870 0.354 0.000 1.145 133 L CA 0.636 55.698 54.840 0.370 0.000 0.834 133 L CB -0.812 41.410 42.059 0.272 0.000 0.944 133 L HN 0.585 nan 8.230 nan 0.000 0.451 134 V N 1.681 121.684 119.914 0.147 0.000 2.450 134 V HA 0.001 4.122 4.120 0.000 0.000 0.281 134 V C 0.979 177.060 176.094 -0.022 0.000 1.019 134 V CA -0.006 62.267 62.300 -0.045 0.000 1.062 134 V CB 0.170 31.811 31.823 -0.304 0.000 0.979 134 V HN 0.281 nan 8.190 nan 0.000 0.477 135 R N 4.836 125.279 120.500 -0.095 0.000 2.536 135 R HA 0.748 5.088 4.340 0.000 0.000 0.279 135 R C -0.523 175.695 176.300 -0.137 0.000 1.001 135 R CA -0.874 55.108 56.100 -0.198 0.000 1.027 135 R CB 1.207 31.341 30.300 -0.277 0.000 1.096 135 R HN 0.538 nan 8.270 nan 0.000 0.502 136 R N 1.972 122.390 120.500 -0.137 0.000 2.522 136 R HA 0.174 4.514 4.340 0.000 0.000 0.273 136 R C -0.090 176.156 176.300 -0.090 0.000 1.133 136 R CA -0.809 55.235 56.100 -0.093 0.000 0.969 136 R CB 1.125 31.383 30.300 -0.071 0.000 1.235 136 R HN 0.940 nan 8.270 nan 0.000 0.433 137 N N 1.936 120.592 118.700 -0.073 0.000 1.293 137 N HA -0.337 4.403 4.740 0.000 0.000 0.140 137 N C -0.145 175.315 175.510 -0.083 0.000 0.753 137 N CA 1.980 54.992 53.050 -0.063 0.000 0.979 137 N CB -0.803 37.655 38.487 -0.047 0.000 1.228 137 N HN 0.659 nan 8.380 nan 0.000 0.509 138 N N 0.683 119.336 118.700 -0.078 0.000 2.541 138 N HA 0.339 5.079 4.740 0.000 0.000 0.297 138 N C -1.470 173.975 175.510 -0.108 0.000 1.503 138 N CA 0.498 53.492 53.050 -0.093 0.000 0.919 138 N CB 0.378 38.833 38.487 -0.053 0.000 1.305 138 N HN 0.602 nan 8.380 nan 0.000 0.501 139 T N -1.108 113.354 114.554 -0.153 0.000 2.830 139 T HA 0.371 4.721 4.350 0.000 0.000 0.322 139 T C -1.633 172.963 174.700 -0.173 0.000 1.501 139 T CA -0.535 61.491 62.100 -0.123 0.000 1.036 139 T CB 0.072 68.933 68.868 -0.011 0.000 1.379 139 T HN -0.016 nan 8.240 nan 0.000 0.493 140 F N 3.185 123.139 119.950 0.005 0.000 2.445 140 F HA 0.467 4.995 4.527 0.000 0.000 0.359 140 F C 0.882 176.684 175.800 0.004 0.000 1.101 140 F CA -0.671 57.333 58.000 0.006 0.000 1.177 140 F CB 0.641 39.654 39.000 0.022 0.000 1.110 140 F HN 0.341 nan 8.300 nan 0.000 0.522 141 L N 3.097 124.406 121.223 0.143 0.000 2.467 141 L HA 0.189 4.530 4.340 0.000 0.000 0.270 141 L C 0.689 177.628 176.870 0.115 0.000 1.205 141 L CA -0.341 54.546 54.840 0.078 0.000 0.828 141 L CB 0.677 42.733 42.059 -0.004 0.000 1.101 141 L HN 0.697 nan 8.230 nan 0.000 0.479 142 S N 1.157 116.918 115.700 0.101 0.000 2.693 142 S HA 0.226 4.696 4.470 0.000 0.000 0.276 142 S C 0.776 175.472 174.600 0.160 0.000 1.192 142 S CA -0.809 57.467 58.200 0.125 0.000 0.994 142 S CB 1.336 64.600 63.200 0.106 0.000 1.012 142 S HN 0.497 nan 8.310 nan 0.000 0.550 143 L N 0.530 121.880 121.223 0.211 0.000 2.129 143 L HA -0.052 4.288 4.340 0.000 0.000 0.212 143 L C 2.682 179.742 176.870 0.317 0.000 1.087 143 L CA 1.810 56.835 54.840 0.309 0.000 0.757 143 L CB -1.032 41.191 42.059 0.273 0.000 0.896 143 L HN 0.870 nan 8.230 nan 0.000 0.434 144 R N 0.010 120.641 120.500 0.219 0.000 2.057 144 R HA -0.121 4.219 4.340 0.000 0.000 0.229 144 R C 1.893 178.280 176.300 0.146 0.000 1.136 144 R CA 1.750 57.960 56.100 0.184 0.000 0.952 144 R CB -0.878 29.503 30.300 0.134 0.000 0.848 144 R HN 0.338 nan 8.270 nan 0.000 0.430 145 D N -0.414 120.045 120.400 0.100 0.000 2.172 145 D HA -0.156 4.484 4.640 0.000 0.000 0.196 145 D C 1.776 178.087 176.300 0.019 0.000 0.999 145 D CA 1.713 55.744 54.000 0.051 0.000 0.856 145 D CB -0.091 40.727 40.800 0.031 0.000 0.934 145 D HN 0.190 nan 8.370 nan 0.000 0.453 146 V N -0.732 119.178 119.914 -0.007 0.000 2.599 146 V HA -0.053 4.067 4.120 0.000 0.000 0.245 146 V C 1.738 177.732 176.094 -0.167 0.000 1.046 146 V CA 0.977 63.178 62.300 -0.166 0.000 1.065 146 V CB -0.323 31.253 31.823 -0.412 0.000 0.703 146 V HN 0.044 nan 8.190 nan 0.000 0.464 147 F N 0.221 120.210 119.950 0.066 0.000 2.622 147 F HA 0.527 5.054 4.527 0.000 0.000 0.288 147 F C 1.939 177.790 175.800 0.085 0.000 1.120 147 F CA 0.497 58.529 58.000 0.054 0.000 1.423 147 F CB -0.604 38.354 39.000 -0.069 0.000 1.127 147 F HN 0.243 nan 8.300 nan 0.000 0.588 148 G N 1.922 110.863 108.800 0.235 0.000 2.602 148 G HA2 -0.480 3.481 3.960 0.000 0.000 0.317 148 G HA3 -0.480 3.481 3.960 0.000 0.000 0.317 148 G C 1.240 176.219 174.900 0.131 0.000 1.327 148 G CA 0.884 46.073 45.100 0.149 0.000 0.971 148 G HN 0.517 nan 8.290 nan 0.000 0.540 149 K N -0.051 120.406 120.400 0.095 0.000 2.444 149 K HA -0.137 4.183 4.320 0.000 0.000 0.200 149 K C 1.458 178.101 176.600 0.072 0.000 1.045 149 K CA 2.428 58.755 56.287 0.066 0.000 0.934 149 K CB -0.155 32.376 32.500 0.051 0.000 0.756 149 K HN 0.369 nan 8.250 nan 0.000 0.477 150 D N 0.401 120.877 120.400 0.127 0.000 2.234 150 D HA -0.006 4.635 4.640 0.000 0.000 0.205 150 D C -0.011 176.288 176.300 -0.002 0.000 0.962 150 D CA 0.562 54.633 54.000 0.119 0.000 0.855 150 D CB 0.086 41.056 40.800 0.283 0.000 0.951 150 D HN 0.191 nan 8.370 nan 0.000 0.500 151 L N 1.331 122.540 121.223 -0.022 0.000 2.282 151 L HA 0.410 4.750 4.340 0.000 0.000 0.288 151 L C -0.467 176.316 176.870 -0.145 0.000 1.033 151 L CA -0.660 54.079 54.840 -0.170 0.000 0.807 151 L CB 0.845 42.778 42.059 -0.211 0.000 1.209 151 L HN -0.038 nan 8.230 nan 0.000 0.423 152 I N 1.082 121.520 120.570 -0.221 0.000 2.892 152 I HA 0.557 4.727 4.170 0.000 0.000 0.306 152 I C -1.592 174.368 176.117 -0.261 0.000 1.078 152 I CA -0.853 60.359 61.300 -0.146 0.000 1.032 152 I CB 2.174 40.126 38.000 -0.082 0.000 1.229 152 I HN 0.490 nan 8.210 nan 0.000 0.435 153 Y N 1.327 121.606 120.300 -0.035 0.000 2.409 153 Y HA 0.538 5.088 4.550 0.000 0.000 0.339 153 Y C 0.021 176.078 175.900 0.263 0.000 1.033 153 Y CA -0.522 57.641 58.100 0.104 0.000 1.094 153 Y CB 2.483 41.038 38.460 0.159 0.000 1.210 153 Y HN 0.512 nan 8.280 nan 0.000 0.456 154 T N 4.782 119.553 114.554 0.362 0.000 2.771 154 T HA 0.400 4.750 4.350 0.000 0.000 0.281 154 T C -1.122 173.550 174.700 -0.046 0.000 0.982 154 T CA -0.505 61.680 62.100 0.142 0.000 0.978 154 T CB 0.708 69.510 68.868 -0.110 0.000 0.930 154 T HN 0.304 nan 8.240 nan 0.000 0.447 155 L N 4.079 125.146 121.223 -0.260 0.000 2.325 155 L HA 0.556 4.896 4.340 0.000 0.000 0.279 155 L C -1.577 175.071 176.870 -0.369 0.000 1.054 155 L CA -0.624 53.888 54.840 -0.547 0.000 0.804 155 L CB 0.564 41.981 42.059 -1.069 0.000 1.200 155 L HN 0.613 nan 8.230 nan 0.000 0.436 156 Y N 5.685 126.009 120.300 0.040 0.000 2.526 156 Y HA 0.424 4.974 4.550 0.000 0.000 0.328 156 Y C -0.764 175.256 175.900 0.199 0.000 0.995 156 Y CA -0.679 57.480 58.100 0.099 0.000 1.304 156 Y CB 0.521 39.062 38.460 0.135 0.000 1.096 156 Y HN 0.571 nan 8.280 nan 0.000 0.499 157 Y N 0.167 120.609 120.300 0.236 0.000 2.621 157 Y HA 0.920 5.470 4.550 0.000 0.000 0.334 157 Y C -0.834 175.240 175.900 0.289 0.000 1.074 157 Y CA -2.165 56.004 58.100 0.114 0.000 1.149 157 Y CB 1.570 40.150 38.460 0.201 0.000 1.302 157 Y HN 0.454 nan 8.280 nan 0.000 0.501 158 W N -0.643 120.808 121.300 0.251 0.000 2.982 158 W HA 0.675 5.335 4.660 0.000 0.000 0.344 158 W C -2.131 174.490 176.519 0.169 0.000 1.215 158 W CA -1.684 55.765 57.345 0.173 0.000 1.182 158 W CB 0.788 30.256 29.460 0.014 0.000 1.437 158 W HN 0.573 nan 8.180 nan 0.000 0.570 163 S N 1.840 117.537 115.700 -0.006 0.000 2.539 163 S HA 0.406 4.876 4.470 0.000 0.000 0.226 163 S C 1.088 175.658 174.600 -0.050 0.000 1.054 163 S CA 0.438 58.614 58.200 -0.040 0.000 0.910 163 S CB -0.281 62.894 63.200 -0.042 0.000 0.818 163 S HN 1.141 nan 8.310 nan 0.000 0.490 164 G N 1.182 109.975 108.800 -0.011 0.000 2.621 164 G HA2 0.524 4.484 3.960 0.000 0.000 0.271 164 G HA3 0.524 4.484 3.960 0.000 0.000 0.271 164 G C -0.734 174.177 174.900 0.018 0.000 1.236 164 G CA -0.660 44.435 45.100 -0.009 0.000 0.958 164 G HN 0.359 nan 8.290 nan 0.000 0.512 165 K N -0.360 120.043 120.400 0.005 0.000 2.281 165 K HA 0.527 4.847 4.320 0.000 0.000 0.242 165 K C -0.662 175.901 176.600 -0.063 0.000 0.971 165 K CA -0.662 55.639 56.287 0.024 0.000 0.834 165 K CB 2.320 34.837 32.500 0.029 0.000 1.181 165 K HN 0.375 nan 8.250 nan 0.000 0.435 166 K N 0.787 121.039 120.400 -0.246 0.000 2.469 166 K HA 0.380 4.700 4.320 0.000 0.000 0.254 166 K C -0.989 175.260 176.600 -0.584 0.000 0.939 166 K CA -0.787 55.214 56.287 -0.477 0.000 0.812 166 K CB 2.301 34.339 32.500 -0.769 0.000 1.301 166 K HN 0.754 nan 8.250 nan 0.000 0.433 167 T N -1.690 112.693 114.554 -0.286 0.000 2.930 167 T HA 0.896 5.246 4.350 0.000 0.000 0.290 167 T C -0.781 173.939 174.700 0.034 0.000 1.052 167 T CA -1.009 60.989 62.100 -0.170 0.000 1.017 167 T CB 2.023 70.798 68.868 -0.156 0.000 1.137 167 T HN 0.657 nan 8.240 nan 0.000 0.511 168 A N 1.062 123.928 122.820 0.075 0.000 2.604 168 A HA 0.785 5.106 4.320 0.000 0.000 0.295 168 A C -1.311 176.444 177.584 0.284 0.000 1.067 168 A CA -1.088 51.083 52.037 0.222 0.000 0.683 168 A CB 1.515 20.736 19.000 0.368 0.000 1.281 168 A HN 0.822 nan 8.150 nan 0.000 0.407 169 K N 0.012 120.544 120.400 0.220 0.000 2.435 169 K HA 0.812 5.132 4.320 0.000 0.000 0.251 169 K C -1.180 175.398 176.600 -0.038 0.000 0.954 169 K CA -0.642 55.731 56.287 0.144 0.000 0.820 169 K CB 2.483 35.015 32.500 0.052 0.000 1.292 169 K HN 0.688 nan 8.250 nan 0.000 0.436 170 T N -0.077 114.376 114.554 -0.169 0.000 2.933 170 T HA 0.239 4.589 4.350 0.000 0.000 0.305 170 T C -0.199 174.415 174.700 -0.143 0.000 1.092 170 T CA -0.669 61.262 62.100 -0.282 0.000 1.008 170 T CB 1.014 69.455 68.868 -0.712 0.000 1.102 170 T HN 0.520 nan 8.240 nan 0.000 0.469 171 N N 1.664 120.301 118.700 -0.105 0.000 2.463 171 N HA 0.051 4.791 4.740 0.000 0.000 0.181 171 N C 1.103 176.594 175.510 -0.030 0.000 1.078 171 N CA 0.822 53.842 53.050 -0.050 0.000 0.902 171 N CB 0.379 38.843 38.487 -0.037 0.000 0.970 171 N HN 0.862 nan 8.380 nan 0.000 0.451 172 T N -2.231 112.281 114.554 -0.071 0.000 2.688 172 T HA 0.318 4.669 4.350 0.000 0.000 0.249 172 T C 0.233 174.900 174.700 -0.055 0.000 0.944 172 T CA -0.500 61.571 62.100 -0.047 0.000 1.058 172 T CB 0.561 69.381 68.868 -0.080 0.000 1.673 172 T HN -0.251 nan 8.240 nan 0.000 0.565 173 N N 0.693 119.325 118.700 -0.112 0.000 2.389 173 N HA 0.380 5.120 4.740 0.000 0.000 0.260 173 N C -1.089 174.279 175.510 -0.237 0.000 1.191 173 N CA -0.314 52.605 53.050 -0.218 0.000 0.885 173 N CB 0.436 38.818 38.487 -0.176 0.000 1.162 173 N HN 0.557 nan 8.380 nan 0.000 0.512 174 E N -0.392 119.632 120.200 -0.292 0.000 2.366 174 E HA 0.380 4.730 4.350 0.000 0.000 0.278 174 E C -1.229 175.146 176.600 -0.375 0.000 0.923 174 E CA -0.662 55.612 56.400 -0.210 0.000 0.761 174 E CB 1.797 31.426 29.700 -0.119 0.000 1.231 174 E HN -0.061 nan 8.360 nan 0.000 0.443 175 F N 1.344 121.213 119.950 -0.136 0.000 2.508 175 F HA 0.494 5.022 4.527 0.000 0.000 0.325 175 F C -0.438 175.262 175.800 -0.166 0.000 1.090 175 F CA -0.964 56.949 58.000 -0.145 0.000 0.945 175 F CB 1.251 40.137 39.000 -0.190 0.000 1.156 175 F HN 0.196 nan 8.300 nan 0.000 0.463 176 L N 5.534 126.774 121.223 0.027 0.000 2.462 176 L HA 0.549 4.889 4.340 0.000 0.000 0.255 176 L C -0.638 176.196 176.870 -0.060 0.000 1.076 176 L CA -0.389 54.426 54.840 -0.042 0.000 0.920 176 L CB 0.416 42.449 42.059 -0.043 0.000 1.214 176 L HN 0.530 nan 8.230 nan 0.000 0.472 177 I N -1.226 119.259 120.570 -0.143 0.000 2.863 177 I HA 0.651 4.821 4.170 0.000 0.000 0.311 177 I C -0.870 175.141 176.117 -0.177 0.000 1.026 177 I CA -0.697 60.494 61.300 -0.182 0.000 1.077 177 I CB 1.848 39.609 38.000 -0.400 0.000 1.262 177 I HN 0.247 nan 8.210 nan 0.000 0.461 178 D N 4.326 124.653 120.400 -0.121 0.000 2.274 178 D HA 0.392 5.032 4.640 0.000 0.000 0.239 178 D C -0.110 176.132 176.300 -0.097 0.000 1.104 178 D CA -0.079 53.877 54.000 -0.073 0.000 0.840 178 D CB 2.201 42.999 40.800 -0.004 0.000 1.100 178 D HN 0.543 nan 8.370 nan 0.000 0.477 179 V N -0.746 119.112 119.914 -0.093 0.000 2.769 179 V HA 0.444 4.564 4.120 0.000 0.000 0.312 179 V C -0.137 176.055 176.094 0.163 0.000 1.058 179 V CA -0.959 61.308 62.300 -0.054 0.000 0.952 179 V CB 2.322 34.026 31.823 -0.197 0.000 1.019 179 V HN 0.216 nan 8.190 nan 0.000 0.445 180 D N 2.987 123.593 120.400 0.344 0.000 2.339 180 D HA 0.155 4.795 4.640 0.000 0.000 0.256 180 D C 0.242 176.655 176.300 0.190 0.000 1.214 180 D CA 0.225 54.357 54.000 0.220 0.000 0.877 180 D CB 1.238 42.151 40.800 0.189 0.000 1.111 180 D HN 0.751 nan 8.370 nan 0.000 0.478 181 K N 1.268 121.740 120.400 0.119 0.000 2.591 181 K HA -0.031 4.290 4.320 0.000 0.000 0.280 181 K C 1.279 177.927 176.600 0.081 0.000 0.964 181 K CA 1.052 57.394 56.287 0.092 0.000 1.014 181 K CB 0.257 32.793 32.500 0.059 0.000 0.877 181 K HN 0.608 nan 8.250 nan 0.000 0.502 182 G N 2.936 111.780 108.800 0.073 0.000 5.229 182 G HA2 -0.367 3.593 3.960 0.000 0.000 0.250 182 G HA3 -0.367 3.593 3.960 0.000 0.000 0.250 182 G C -0.391 174.535 174.900 0.043 0.000 1.380 182 G CA 0.382 45.512 45.100 0.050 0.000 0.933 182 G HN 0.787 nan 8.290 nan 0.000 0.731 183 E N 2.028 122.237 120.200 0.014 0.000 2.812 183 E HA 0.017 4.367 4.350 0.000 0.000 0.276 183 E C 0.545 177.084 176.600 -0.102 0.000 0.946 183 E CA 0.614 56.970 56.400 -0.073 0.000 0.971 183 E CB 0.204 29.814 29.700 -0.150 0.000 0.960 183 E HN 0.541 nan 8.360 nan 0.000 0.479 184 N N 2.238 120.841 118.700 -0.162 0.000 2.498 184 N HA 0.121 4.862 4.740 0.000 0.000 0.287 184 N C -1.419 173.897 175.510 -0.323 0.000 1.097 184 N CA -0.079 52.897 53.050 -0.124 0.000 0.973 184 N CB 0.625 39.073 38.487 -0.064 0.000 1.153 184 N HN 0.275 nan 8.380 nan 0.000 0.472 185 Y N 0.486 120.667 120.300 -0.198 0.000 2.630 185 Y HA 0.511 5.061 4.550 0.000 0.000 0.337 185 Y C 0.077 175.439 175.900 -0.897 0.000 1.051 185 Y CA -0.587 57.216 58.100 -0.496 0.000 1.121 185 Y CB 1.731 39.879 38.460 -0.520 0.000 1.299 185 Y HN 0.415 nan 8.280 nan 0.000 0.498 186 c N 1.264 119.117 118.600 -1.244 0.000 2.802 186 c HA 0.756 5.327 4.570 0.000 0.000 0.307 186 c C -1.220 171.779 174.090 -1.817 0.000 1.222 186 c CA -1.103 54.347 56.329 -1.466 0.000 1.580 186 c CB 0.767 42.441 42.510 -1.393 0.000 2.119 186 c HN 0.590 nan 8.230 nan 0.000 0.479 187 F N 0.700 120.243 119.950 -0.677 0.000 2.620 187 F HA 0.756 5.283 4.527 0.000 0.000 0.320 187 F C 0.228 175.842 175.800 -0.309 0.000 1.069 187 F CA -0.709 57.000 58.000 -0.485 0.000 0.953 187 F CB 1.625 40.321 39.000 -0.507 0.000 1.322 187 F HN 0.455 nan 8.300 nan 0.000 0.479 188 S N 1.477 117.220 115.700 0.071 0.000 2.550 188 S HA 0.565 5.035 4.470 0.000 0.000 0.274 188 S C -1.266 173.438 174.600 0.173 0.000 1.110 188 S CA -0.664 57.606 58.200 0.118 0.000 1.013 188 S CB 0.206 63.527 63.200 0.201 0.000 1.152 188 S HN 0.947 nan 8.310 nan 0.000 0.450 189 V N 2.362 122.337 119.914 0.101 0.000 3.369 189 V HA 0.859 4.979 4.120 0.000 0.000 0.309 189 V C -0.357 175.901 176.094 0.273 0.000 1.069 189 V CA -0.378 62.014 62.300 0.152 0.000 1.042 189 V CB 1.590 33.494 31.823 0.135 0.000 1.192 189 V HN 1.005 nan 8.190 nan 0.000 0.447 190 Q N 0.817 120.821 119.800 0.339 0.000 2.380 190 Q HA 0.597 4.937 4.340 0.000 0.000 0.245 190 Q C -0.888 175.222 176.000 0.183 0.000 0.893 190 Q CA -0.356 55.612 55.803 0.275 0.000 0.922 190 Q CB 1.585 30.513 28.738 0.317 0.000 1.432 190 Q HN 1.527 nan 8.270 nan 0.000 0.434 191 A N 2.687 125.542 122.820 0.059 0.000 2.511 191 A HA 0.547 4.867 4.320 0.000 0.000 0.242 191 A C -0.505 176.900 177.584 -0.299 0.000 1.069 191 A CA 0.112 51.903 52.037 -0.410 0.000 0.763 191 A CB 0.544 19.333 19.000 -0.351 0.000 1.001 191 A HN 0.503 nan 8.150 nan 0.000 0.498 192 V N 3.350 123.030 119.914 -0.390 0.000 2.808 192 V HA 0.375 4.496 4.120 0.000 0.000 0.308 192 V C -0.443 175.477 176.094 -0.291 0.000 1.099 192 V CA -0.212 61.938 62.300 -0.250 0.000 0.920 192 V CB 1.985 33.730 31.823 -0.130 0.000 1.014 192 V HN 0.740 nan 8.190 nan 0.000 0.425 193 I N 6.257 126.670 120.570 -0.263 0.000 2.621 193 I HA 0.267 4.437 4.170 0.000 0.000 0.276 193 I C -1.188 174.850 176.117 -0.132 0.000 1.118 193 I CA -1.696 59.452 61.300 -0.252 0.000 1.159 193 I CB 1.975 39.736 38.000 -0.399 0.000 1.357 193 I HN 0.489 nan 8.210 nan 0.000 0.513 194 P HA -0.317 nan 4.420 nan 0.000 0.219 194 P C 1.576 178.863 177.300 -0.022 0.000 1.158 194 P CA 2.032 65.105 63.100 -0.045 0.000 0.895 194 P CB 0.043 31.723 31.700 -0.034 0.000 0.792 195 S N -0.644 115.053 115.700 -0.004 0.000 2.383 195 S HA -0.144 4.327 4.470 0.000 0.000 0.229 195 S C 1.321 175.931 174.600 0.015 0.000 1.030 195 S CA 0.346 58.557 58.200 0.019 0.000 1.002 195 S CB -1.112 62.121 63.200 0.055 0.000 0.829 195 S HN 0.103 nan 8.310 nan 0.000 0.467 196 R N 1.977 122.479 120.500 0.002 0.000 2.523 196 R HA 0.036 4.376 4.340 0.000 0.000 0.281 196 R C 1.814 178.108 176.300 -0.009 0.000 0.969 196 R CA 0.782 56.879 56.100 -0.005 0.000 1.093 196 R CB 0.252 30.527 30.300 -0.042 0.000 0.917 196 R HN 0.687 nan 8.270 nan 0.000 0.408 197 T N -0.972 113.580 114.554 -0.003 0.000 2.894 197 T HA 0.003 4.353 4.350 0.000 0.000 0.258 197 T C 1.031 175.727 174.700 -0.006 0.000 1.043 197 T CA 0.618 62.717 62.100 -0.002 0.000 1.141 197 T CB 0.127 68.997 68.868 0.002 0.000 0.873 197 T HN 0.399 nan 8.240 nan 0.000 0.449 198 V N -1.108 118.799 119.914 -0.012 0.000 2.823 198 V HA 0.554 4.674 4.120 0.000 0.000 0.312 198 V C -0.531 175.546 176.094 -0.028 0.000 1.072 198 V CA -1.384 60.909 62.300 -0.012 0.000 0.937 198 V CB 0.858 32.680 31.823 -0.001 0.000 1.013 198 V HN 0.572 nan 8.190 nan 0.000 0.430 199 N N 2.083 120.767 118.700 -0.027 0.000 2.714 199 N HA -0.201 4.539 4.740 0.000 0.000 0.253 199 N C 1.036 176.501 175.510 -0.076 0.000 1.024 199 N CA 0.825 53.849 53.050 -0.044 0.000 0.726 199 N CB -0.427 38.036 38.487 -0.042 0.000 0.908 199 N HN 0.953 nan 8.380 nan 0.000 0.542 200 R N -0.247 120.213 120.500 -0.067 0.000 2.280 200 R HA 0.161 4.502 4.340 0.000 0.000 0.195 200 R C -0.005 176.233 176.300 -0.103 0.000 0.935 200 R CA 0.438 56.482 56.100 -0.092 0.000 1.033 200 R CB 0.295 30.557 30.300 -0.062 0.000 0.964 200 R HN 0.143 nan 8.270 nan 0.000 0.489 201 K N 1.723 122.079 120.400 -0.072 0.000 2.378 201 K HA 0.232 4.552 4.320 0.000 0.000 0.252 201 K C -0.754 175.816 176.600 -0.050 0.000 0.931 201 K CA -0.577 55.677 56.287 -0.055 0.000 0.794 201 K CB 2.329 34.823 32.500 -0.010 0.000 1.181 201 K HN 0.132 nan 8.250 nan 0.000 0.425 202 S N 0.751 116.422 115.700 -0.048 0.000 2.693 202 S HA 0.232 4.703 4.470 0.000 0.000 0.276 202 S C 0.462 175.067 174.600 0.008 0.000 1.192 202 S CA -0.592 57.591 58.200 -0.028 0.000 0.994 202 S CB 1.536 64.719 63.200 -0.028 0.000 1.012 202 S HN 0.539 nan 8.310 nan 0.000 0.550 203 T N 0.531 115.092 114.554 0.011 0.000 2.748 203 T HA 0.114 4.464 4.350 0.000 0.000 0.304 203 T C -0.237 174.488 174.700 0.042 0.000 1.041 203 T CA -0.209 61.901 62.100 0.016 0.000 1.033 203 T CB -0.438 68.436 68.868 0.011 0.000 0.995 203 T HN 0.664 nan 8.240 nan 0.000 0.536 204 D N 1.900 122.319 120.400 0.031 0.000 2.345 204 D HA 0.214 4.854 4.640 0.000 0.000 0.247 204 D C 0.498 176.837 176.300 0.065 0.000 1.108 204 D CA 0.014 54.047 54.000 0.054 0.000 0.894 204 D CB 1.122 41.926 40.800 0.008 0.000 1.203 204 D HN 0.662 nan 8.370 nan 0.000 0.430 205 S N 1.807 117.562 115.700 0.091 0.000 2.624 205 S HA 0.394 4.864 4.470 0.000 0.000 0.263 205 S C -2.500 172.136 174.600 0.061 0.000 1.287 205 S CA -1.125 57.120 58.200 0.075 0.000 0.990 205 S CB 0.914 64.162 63.200 0.080 0.000 0.950 205 S HN 0.127 nan 8.310 nan 0.000 0.561 206 P HA 0.260 nan 4.420 nan 0.000 0.272 206 P C -0.949 176.376 177.300 0.041 0.000 1.230 206 P CA -0.566 62.561 63.100 0.045 0.000 0.788 206 P CB 0.365 32.089 31.700 0.039 0.000 0.949 207 V N 2.979 122.923 119.914 0.049 0.000 2.583 207 V HA 0.177 4.297 4.120 0.000 0.000 0.287 207 V C 0.447 176.528 176.094 -0.021 0.000 1.051 207 V CA 0.278 62.593 62.300 0.025 0.000 1.010 207 V CB 0.471 32.354 31.823 0.101 0.000 0.988 207 V HN 0.474 nan 8.190 nan 0.000 0.478 208 E N 2.649 122.784 120.200 -0.107 0.000 2.234 208 E HA 0.480 4.830 4.350 0.000 0.000 0.266 208 E C -1.385 175.081 176.600 -0.223 0.000 0.877 208 E CA -0.316 56.018 56.400 -0.110 0.000 0.758 208 E CB 1.993 31.587 29.700 -0.177 0.000 1.170 208 E HN 0.699 nan 8.360 nan 0.000 0.415 209 c N 3.153 121.708 118.600 -0.075 0.000 2.507 209 c HA 0.525 5.095 4.570 0.000 0.000 0.319 209 c C 1.091 175.287 174.090 0.177 0.000 1.208 209 c CA -0.931 55.329 56.329 -0.114 0.000 1.619 209 c CB 0.459 42.897 42.510 -0.120 0.000 2.230 209 c HN 0.755 nan 8.230 nan 0.000 0.492 210 M N 0.000 119.738 119.600 0.230 0.000 2.572 210 M HA 0.000 4.480 4.480 0.000 0.000 0.227 210 M CA 0.000 55.510 55.300 0.350 0.000 0.988 210 M CB 0.000 32.767 32.600 0.279 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411