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 1gwn_1_C DATA FIRST_RESID 23 DATA SEQUENCE KcKIVVVGDS QCGKTALLHV FAKDCFPENY VPTVFENYTA SFEIDTQRIE DATA SEQUENCE LSLWDTSGSP YYDNVRPLSY PDSDAVLICF DISRPETLDS VLKKWKGEIQ DATA SEQUENCE EFCPNTKMLL VGCKSDLRTD VSTLVELSNH RQTPVSYDQG ANMAKQIGAA DATA SEQUENCE TYIECSALQS ENSVRDIFHV ATLAcVNK 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.641 176.600 0.068 0.000 0.988 23 K CA 0.000 56.319 56.287 0.053 0.000 0.838 23 K CB 0.000 32.533 32.500 0.055 0.000 1.064 24 c N 2.127 120.783 118.600 0.093 0.000 2.455 24 c HA 0.519 5.090 4.570 0.001 0.000 0.320 24 c C -0.489 173.682 174.090 0.134 0.000 1.226 24 c CA -0.868 55.523 56.329 0.102 0.000 1.569 24 c CB 1.218 43.795 42.510 0.113 0.000 2.200 24 c HN 0.781 nan 8.230 nan 0.000 0.491 25 K N 3.145 123.614 120.400 0.114 0.000 2.240 25 K HA 0.732 5.053 4.320 0.001 0.000 0.271 25 K C -1.319 175.342 176.600 0.102 0.000 1.018 25 K CA -0.200 56.172 56.287 0.143 0.000 0.874 25 K CB 0.486 33.035 32.500 0.082 0.000 1.098 25 K HN 0.738 nan 8.250 nan 0.000 0.458 26 I N 4.704 125.377 120.570 0.171 0.000 2.418 26 I HA 0.268 4.439 4.170 0.001 0.000 0.287 26 I C -0.797 175.412 176.117 0.154 0.000 1.008 26 I CA -1.219 60.160 61.300 0.130 0.000 1.104 26 I CB 2.035 40.134 38.000 0.165 0.000 1.264 26 I HN 0.291 nan 8.210 nan 0.000 0.438 27 V N 6.744 126.697 119.914 0.066 0.000 2.581 27 V HA 0.480 4.601 4.120 0.001 0.000 0.303 27 V C -0.164 175.948 176.094 0.030 0.000 1.041 27 V CA -0.733 61.607 62.300 0.067 0.000 0.907 27 V CB 2.376 34.227 31.823 0.047 0.000 0.994 27 V HN 0.398 nan 8.190 nan 0.000 0.442 28 V N 5.061 124.976 119.914 0.002 0.000 2.409 28 V HA 0.679 4.799 4.120 0.001 0.000 0.291 28 V C -0.195 175.828 176.094 -0.118 0.000 1.020 28 V CA -0.454 61.810 62.300 -0.060 0.000 0.848 28 V CB 1.622 33.417 31.823 -0.046 0.000 0.990 28 V HN 0.777 nan 8.190 nan 0.000 0.430 29 V N 1.845 121.638 119.914 -0.202 0.000 3.141 29 V HA 1.171 5.291 4.120 0.001 0.000 0.312 29 V C 0.025 175.688 176.094 -0.718 0.000 1.157 29 V CA -0.076 61.969 62.300 -0.426 0.000 1.041 29 V CB 1.706 33.310 31.823 -0.364 0.000 1.071 29 V HN 1.516 nan 8.190 nan 0.000 0.441 30 G N 0.486 108.509 108.800 -1.294 0.000 2.361 30 G HA2 0.314 4.274 3.960 0.001 0.000 0.305 30 G HA3 0.314 4.274 3.960 0.001 0.000 0.305 30 G C -1.776 172.808 174.900 -0.528 0.000 1.367 30 G CA -0.557 43.831 45.100 -1.186 0.000 0.951 30 G HN 0.926 nan 8.290 nan 0.000 0.615 31 D N 0.366 120.768 120.400 0.003 0.000 2.378 31 D HA 0.445 5.086 4.640 0.001 0.000 0.238 31 D C 1.107 177.484 176.300 0.128 0.000 1.180 31 D CA 0.424 54.586 54.000 0.270 0.000 0.895 31 D CB 0.777 41.751 40.800 0.290 0.000 1.192 31 D HN 0.411 nan 8.370 nan 0.000 0.438 32 S N 1.250 117.057 115.700 0.177 0.000 2.558 32 S HA -0.069 4.401 4.470 0.001 0.000 0.293 32 S C 0.664 175.297 174.600 0.056 0.000 1.292 32 S CA 0.138 58.422 58.200 0.140 0.000 1.063 32 S CB 0.303 63.612 63.200 0.183 0.000 0.831 32 S HN 0.430 nan 8.310 nan 0.000 0.499 33 Q N -1.373 118.427 119.800 -0.001 0.000 2.452 33 Q HA -0.259 4.081 4.340 0.001 0.000 0.248 33 Q C 1.226 177.168 176.000 -0.097 0.000 0.874 33 Q CA 1.013 56.715 55.803 -0.168 0.000 1.208 33 Q CB -2.712 25.857 28.738 -0.282 0.000 1.569 33 Q HN 1.060 nan 8.270 nan 0.000 0.579 34 C N -2.868 116.405 119.300 -0.045 0.000 2.539 34 C HA 0.516 4.976 4.460 0.001 0.000 0.268 34 C C 1.597 176.542 174.990 -0.076 0.000 1.395 34 C CA 0.669 59.660 59.018 -0.045 0.000 1.757 34 C CB -0.162 27.564 27.740 -0.023 0.000 1.851 34 C HN 0.949 nan 8.230 nan 0.000 0.545 35 G N 0.520 109.275 108.800 -0.075 0.000 2.155 35 G HA2 -0.144 3.816 3.960 0.001 0.000 0.130 35 G HA3 -0.144 3.816 3.960 0.001 0.000 0.130 35 G C 0.711 175.565 174.900 -0.078 0.000 1.027 35 G CA 0.211 45.269 45.100 -0.069 0.000 0.705 35 G HN 0.506 nan 8.290 nan 0.000 0.496 36 K N -0.122 120.226 120.400 -0.086 0.000 2.002 36 K HA -0.053 4.267 4.320 0.001 0.000 0.209 36 K C 2.510 179.064 176.600 -0.077 0.000 1.048 36 K CA 1.924 58.160 56.287 -0.084 0.000 0.930 36 K CB -0.286 32.154 32.500 -0.100 0.000 0.714 36 K HN 0.263 nan 8.250 nan 0.000 0.438 37 T N 1.012 115.491 114.554 -0.124 0.000 2.821 37 T HA -0.087 4.263 4.350 0.001 0.000 0.267 37 T C 1.963 176.460 174.700 -0.339 0.000 1.046 37 T CA 1.185 63.139 62.100 -0.244 0.000 1.139 37 T CB -0.211 68.487 68.868 -0.283 0.000 0.871 37 T HN 0.331 nan 8.240 nan 0.000 0.454 38 A N 1.585 124.235 122.820 -0.283 0.000 1.883 38 A HA -0.053 4.267 4.320 0.001 0.000 0.217 38 A C 2.237 179.775 177.584 -0.077 0.000 1.186 38 A CA 1.513 53.346 52.037 -0.339 0.000 0.624 38 A CB -0.873 17.909 19.000 -0.363 0.000 0.822 38 A HN 0.436 nan 8.150 nan 0.000 0.444 39 L N -0.304 120.924 121.223 0.008 0.000 2.012 39 L HA -0.135 4.205 4.340 0.001 0.000 0.210 39 L C 2.275 179.286 176.870 0.235 0.000 1.073 39 L CA 1.890 56.809 54.840 0.132 0.000 0.748 39 L CB -0.540 41.572 42.059 0.088 0.000 0.891 39 L HN 0.387 nan 8.230 nan 0.000 0.431 40 L N -1.229 120.105 121.223 0.185 0.000 2.046 40 L HA -0.234 4.106 4.340 0.001 0.000 0.208 40 L C 2.531 179.564 176.870 0.272 0.000 1.077 40 L CA 1.554 56.538 54.840 0.240 0.000 0.747 40 L CB -0.654 41.536 42.059 0.219 0.000 0.896 40 L HN 0.446 nan 8.230 nan 0.000 0.432 41 H N -1.729 117.375 119.070 0.057 0.000 2.428 41 H HA -0.094 4.462 4.556 0.001 0.000 0.296 41 H C 2.310 177.635 175.328 -0.005 0.000 1.062 41 H CA 0.807 56.847 56.048 -0.014 0.000 1.350 41 H CB 0.404 30.114 29.762 -0.086 0.000 1.403 41 H HN 0.088 nan 8.280 nan 0.000 0.533 42 V N 0.762 120.782 119.914 0.177 0.000 2.358 42 V HA -0.250 3.871 4.120 0.001 0.000 0.246 42 V C 2.082 178.248 176.094 0.119 0.000 1.047 42 V CA 1.613 64.005 62.300 0.154 0.000 1.035 42 V CB -0.551 31.396 31.823 0.206 0.000 0.658 42 V HN 0.317 nan 8.190 nan 0.000 0.452 43 F N 1.435 121.378 119.950 -0.011 0.000 2.084 43 F HA -0.052 4.476 4.527 0.001 0.000 0.296 43 F C 2.229 177.949 175.800 -0.133 0.000 1.111 43 F CA 1.582 59.500 58.000 -0.137 0.000 1.224 43 F CB -0.545 38.159 39.000 -0.494 0.000 0.991 43 F HN 0.067 nan 8.300 nan 0.000 0.471 44 A N -0.374 122.347 122.820 -0.166 0.000 2.021 44 A HA -0.000 4.320 4.320 0.001 0.000 0.216 44 A C 1.877 179.315 177.584 -0.243 0.000 1.163 44 A CA 1.148 53.031 52.037 -0.257 0.000 0.676 44 A CB -0.307 18.677 19.000 -0.027 0.000 0.818 44 A HN 0.466 nan 8.150 nan 0.000 0.453 45 K N -1.231 119.062 120.400 -0.179 0.000 2.438 45 K HA 0.111 4.431 4.320 0.001 0.000 0.206 45 K C -0.231 176.301 176.600 -0.113 0.000 1.081 45 K CA 0.427 56.611 56.287 -0.171 0.000 1.053 45 K CB 0.686 33.056 32.500 -0.217 0.000 0.908 45 K HN 0.203 nan 8.250 nan 0.000 0.556 46 D N 1.654 122.005 120.400 -0.081 0.000 2.708 46 D HA -0.197 4.443 4.640 0.001 0.000 0.236 46 D C -1.185 175.121 176.300 0.010 0.000 1.146 46 D CA 0.619 54.604 54.000 -0.025 0.000 0.662 46 D CB -1.386 39.387 40.800 -0.044 0.000 1.059 46 D HN 0.368 nan 8.370 nan 0.000 0.428 47 C N 1.190 120.508 119.300 0.031 0.000 2.516 47 C HA 0.679 5.139 4.460 0.001 0.000 0.338 47 C C -0.389 174.680 174.990 0.131 0.000 1.132 47 C CA -1.383 57.670 59.018 0.059 0.000 1.310 47 C CB 0.069 27.799 27.740 -0.016 0.000 1.898 47 C HN 0.259 nan 8.230 nan 0.000 0.452 48 F N 7.340 127.320 119.950 0.051 0.000 2.456 48 F HA 0.557 5.084 4.527 0.001 0.000 0.358 48 F C -1.692 174.163 175.800 0.092 0.000 1.095 48 F CA -1.345 56.700 58.000 0.074 0.000 1.216 48 F CB 1.004 40.033 39.000 0.047 0.000 1.125 48 F HN 0.554 nan 8.300 nan 0.000 0.549 49 P HA 0.073 nan 4.420 nan 0.000 0.271 49 P C -0.294 177.038 177.300 0.054 0.000 1.226 49 P CA 0.186 63.244 63.100 -0.071 0.000 0.765 49 P CB 0.696 32.302 31.700 -0.157 0.000 0.835 50 E N 1.259 121.527 120.200 0.114 0.000 2.285 50 E HA -0.034 4.316 4.350 0.001 0.000 0.194 50 E C -0.008 176.670 176.600 0.130 0.000 0.997 50 E CA 0.678 57.168 56.400 0.151 0.000 0.845 50 E CB 0.032 29.793 29.700 0.102 0.000 0.782 50 E HN 0.571 nan 8.360 nan 0.000 0.491 51 N N -0.254 118.502 118.700 0.094 0.000 2.249 51 N HA 0.124 4.864 4.740 0.001 0.000 0.296 51 N C -1.643 173.928 175.510 0.102 0.000 1.051 51 N CA -0.693 52.414 53.050 0.095 0.000 0.815 51 N CB 1.487 40.005 38.487 0.051 0.000 1.487 51 N HN -0.044 nan 8.380 nan 0.000 0.475 52 Y N 2.487 122.792 120.300 0.009 0.000 2.402 52 Y HA 0.367 4.917 4.550 0.001 0.000 0.333 52 Y C -0.998 174.898 175.900 -0.007 0.000 1.076 52 Y CA -0.195 57.899 58.100 -0.011 0.000 1.299 52 Y CB 0.463 38.928 38.460 0.008 0.000 1.197 52 Y HN 0.173 nan 8.280 nan 0.000 0.517 53 V N 9.191 128.680 119.914 -0.709 0.000 2.525 53 V HA 0.344 4.465 4.120 0.001 0.000 0.299 53 V C -2.263 173.369 176.094 -0.770 0.000 1.034 53 V CA -2.046 59.839 62.300 -0.691 0.000 0.863 53 V CB 1.782 33.435 31.823 -0.284 0.000 0.999 53 V HN 0.732 nan 8.190 nan 0.000 0.423 54 P HA 0.189 nan 4.420 nan 0.000 0.264 54 P C -0.103 177.092 177.300 -0.176 0.000 1.193 54 P CA 0.237 63.167 63.100 -0.283 0.000 0.763 54 P CB 0.261 31.905 31.700 -0.094 0.000 0.810 55 T N 1.961 116.452 114.554 -0.106 0.000 2.889 55 T HA 0.201 4.551 4.350 0.001 0.000 0.291 55 T C 1.361 175.953 174.700 -0.180 0.000 0.995 55 T CA -0.442 61.590 62.100 -0.112 0.000 1.092 55 T CB 1.082 69.903 68.868 -0.078 0.000 0.954 55 T HN 0.013 nan 8.240 nan 0.000 0.506 56 V N 0.995 120.795 119.914 -0.190 0.000 2.721 56 V HA 0.432 4.553 4.120 0.001 0.000 0.236 56 V C -0.269 175.831 176.094 0.010 0.000 1.116 56 V CA 0.374 62.498 62.300 -0.294 0.000 1.148 56 V CB 0.085 31.699 31.823 -0.349 0.000 0.886 56 V HN 0.821 nan 8.190 nan 0.000 0.490 57 F N 0.673 120.549 119.950 -0.123 0.000 2.670 57 F HA 0.560 5.088 4.527 0.000 0.000 0.332 57 F C -1.303 174.470 175.800 -0.044 0.000 1.179 57 F CA -0.437 57.527 58.000 -0.059 0.000 1.076 57 F CB 1.460 40.440 39.000 -0.034 0.000 1.322 57 F HN -0.047 nan 8.300 nan 0.000 0.515 58 E N 4.190 124.285 120.200 -0.176 0.000 2.356 58 E HA 0.327 4.677 4.350 0.001 0.000 0.275 58 E C -1.587 174.755 176.600 -0.430 0.000 0.904 58 E CA -0.932 55.405 56.400 -0.105 0.000 0.757 58 E CB 2.796 32.543 29.700 0.078 0.000 1.232 58 E HN 0.684 nan 8.360 nan 0.000 0.442 59 N N 1.964 120.393 118.700 -0.452 0.000 2.397 59 N HA 0.425 5.165 4.740 0.001 0.000 0.291 59 N C -1.631 173.555 175.510 -0.540 0.000 1.065 59 N CA -0.269 52.219 53.050 -0.937 0.000 0.884 59 N CB 1.450 39.139 38.487 -1.329 0.000 1.551 59 N HN 0.429 nan 8.380 nan 0.000 0.487 60 Y N -1.013 119.058 120.300 -0.381 0.000 2.670 60 Y HA 0.489 5.039 4.550 0.001 0.000 0.334 60 Y C -0.529 175.282 175.900 -0.148 0.000 1.185 60 Y CA -1.144 56.822 58.100 -0.224 0.000 1.053 60 Y CB 0.640 39.011 38.460 -0.148 0.000 1.298 60 Y HN 0.286 nan 8.280 nan 0.000 0.459 61 T N -0.407 114.214 114.554 0.112 0.000 2.902 61 T HA 0.941 5.292 4.350 0.001 0.000 0.283 61 T C -0.309 174.466 174.700 0.125 0.000 1.009 61 T CA -0.054 62.098 62.100 0.087 0.000 1.051 61 T CB 1.508 70.407 68.868 0.053 0.000 0.999 61 T HN 1.354 nan 8.240 nan 0.000 0.474 62 A N 1.631 124.530 122.820 0.132 0.000 2.530 62 A HA 0.962 5.283 4.320 0.001 0.000 0.288 62 A C -0.275 177.385 177.584 0.126 0.000 1.172 62 A CA -0.688 51.406 52.037 0.095 0.000 0.733 62 A CB 1.568 20.627 19.000 0.099 0.000 1.320 62 A HN 1.919 nan 8.150 nan 0.000 0.419 63 S N -0.467 115.280 115.700 0.078 0.000 2.563 63 S HA 0.735 5.205 4.470 0.001 0.000 0.279 63 S C -0.662 174.009 174.600 0.117 0.000 1.155 63 S CA -0.399 57.855 58.200 0.090 0.000 0.928 63 S CB 0.451 63.652 63.200 0.002 0.000 1.107 63 S HN 1.904 nan 8.310 nan 0.000 0.462 64 F N 1.063 121.063 119.950 0.083 0.000 3.064 64 F HA 0.958 5.486 4.527 0.001 0.000 0.353 64 F C -0.401 175.446 175.800 0.079 0.000 1.393 64 F CA -1.114 56.931 58.000 0.074 0.000 1.080 64 F CB 0.419 39.540 39.000 0.202 0.000 1.619 64 F HN 0.699 nan 8.300 nan 0.000 0.465 65 E N -0.079 120.280 120.200 0.266 0.000 2.278 65 E HA 0.571 4.921 4.350 0.001 0.000 0.272 65 E C 0.015 176.858 176.600 0.405 0.000 0.890 65 E CA -0.185 56.260 56.400 0.076 0.000 0.770 65 E CB 1.844 31.602 29.700 0.096 0.000 1.212 65 E HN 0.824 nan 8.360 nan 0.000 0.415 66 I N 2.139 122.860 120.570 0.253 0.000 2.490 66 I HA 0.166 4.336 4.170 0.001 0.000 0.234 66 I C 0.983 177.218 176.117 0.196 0.000 1.066 66 I CA 1.568 63.119 61.300 0.418 0.000 1.405 66 I CB -0.174 38.083 38.000 0.428 0.000 1.191 66 I HN 0.662 nan 8.210 nan 0.000 0.433 67 D N 0.217 120.696 120.400 0.132 0.000 2.607 67 D HA 0.292 4.933 4.640 0.001 0.000 0.318 67 D C 0.669 177.001 176.300 0.054 0.000 1.212 67 D CA 0.555 54.606 54.000 0.085 0.000 0.861 67 D CB -0.649 40.205 40.800 0.089 0.000 1.064 67 D HN 0.935 nan 8.370 nan 0.000 0.500 68 T N -0.196 114.387 114.554 0.048 0.000 4.040 68 T HA -0.301 4.049 4.350 0.001 0.000 0.341 68 T C -0.284 174.421 174.700 0.009 0.000 0.758 68 T CA 1.315 63.431 62.100 0.027 0.000 1.893 68 T CB -1.938 66.942 68.868 0.021 0.000 1.886 68 T HN 0.504 nan 8.240 nan 0.000 0.833 69 Q N -0.620 119.178 119.800 -0.003 0.000 2.375 69 Q HA 0.587 4.928 4.340 0.001 0.000 0.271 69 Q C -0.680 175.256 176.000 -0.107 0.000 1.074 69 Q CA -1.148 54.633 55.803 -0.037 0.000 0.808 69 Q CB 1.706 30.430 28.738 -0.023 0.000 1.327 69 Q HN 0.550 nan 8.270 nan 0.000 0.441 70 R N 1.802 122.237 120.500 -0.108 0.000 2.202 70 R HA 0.476 4.816 4.340 0.001 0.000 0.334 70 R C -0.792 175.392 176.300 -0.194 0.000 1.036 70 R CA -0.457 55.550 56.100 -0.155 0.000 0.878 70 R CB 0.428 30.675 30.300 -0.087 0.000 1.067 70 R HN 0.650 nan 8.270 nan 0.000 0.457 71 I N 2.980 123.341 120.570 -0.348 0.000 2.406 71 I HA 0.214 4.384 4.170 0.001 0.000 0.290 71 I C -0.703 175.320 176.117 -0.156 0.000 0.999 71 I CA -0.858 60.278 61.300 -0.273 0.000 1.124 71 I CB 1.780 39.540 38.000 -0.400 0.000 1.289 71 I HN 0.607 nan 8.210 nan 0.000 0.441 72 E N 7.728 127.903 120.200 -0.041 0.000 2.146 72 E HA 0.454 4.804 4.350 0.001 0.000 0.282 72 E C -1.600 175.054 176.600 0.089 0.000 0.989 72 E CA -0.501 55.914 56.400 0.025 0.000 0.799 72 E CB 0.738 30.452 29.700 0.023 0.000 1.088 72 E HN 0.655 nan 8.360 nan 0.000 0.397 73 L N 3.480 124.792 121.223 0.149 0.000 2.307 73 L HA 0.349 4.689 4.340 0.001 0.000 0.284 73 L C 0.058 177.023 176.870 0.158 0.000 1.023 73 L CA -0.838 54.119 54.840 0.195 0.000 0.810 73 L CB 1.842 44.080 42.059 0.299 0.000 1.231 73 L HN 0.432 nan 8.230 nan 0.000 0.423 74 S N 4.461 120.265 115.700 0.172 0.000 2.420 74 S HA 0.591 5.061 4.470 0.001 0.000 0.313 74 S C -0.508 174.215 174.600 0.206 0.000 1.079 74 S CA -0.594 57.703 58.200 0.161 0.000 1.104 74 S CB 0.042 63.414 63.200 0.286 0.000 0.969 74 S HN 0.409 nan 8.310 nan 0.000 0.471 75 L N 4.883 126.071 121.223 -0.058 0.000 2.309 75 L HA 0.632 4.973 4.340 0.001 0.000 0.282 75 L C -1.149 175.465 176.870 -0.427 0.000 1.036 75 L CA -0.765 54.019 54.840 -0.095 0.000 0.806 75 L CB 1.281 43.222 42.059 -0.197 0.000 1.220 75 L HN 0.648 nan 8.230 nan 0.000 0.429 76 W N 1.751 122.870 121.300 -0.302 0.000 2.715 76 W HA 0.357 5.017 4.660 0.001 0.000 0.331 76 W C -0.493 175.815 176.519 -0.352 0.000 1.031 76 W CA -0.463 56.654 57.345 -0.380 0.000 1.237 76 W CB 1.470 30.740 29.460 -0.317 0.000 1.378 76 W HN 0.260 nan 8.180 nan 0.000 0.454 77 D N 1.753 122.003 120.400 -0.249 0.000 2.185 77 D HA 0.616 5.257 4.640 0.001 0.000 0.247 77 D C -0.103 176.054 176.300 -0.238 0.000 1.027 77 D CA 0.055 53.945 54.000 -0.183 0.000 0.861 77 D CB 1.641 42.362 40.800 -0.131 0.000 1.202 77 D HN 0.311 nan 8.370 nan 0.000 0.453 78 T N -0.856 113.597 114.554 -0.169 0.000 2.864 78 T HA 0.533 4.883 4.350 0.001 0.000 0.289 78 T C -0.229 174.430 174.700 -0.067 0.000 1.082 78 T CA -0.899 61.116 62.100 -0.141 0.000 1.009 78 T CB 1.220 70.015 68.868 -0.122 0.000 1.234 78 T HN 0.148 nan 8.240 nan 0.000 0.526 79 S N -0.874 114.822 115.700 -0.007 0.000 2.537 79 S HA 0.499 4.970 4.470 0.001 0.000 0.275 79 S C 1.470 176.167 174.600 0.160 0.000 1.272 79 S CA -0.138 58.088 58.200 0.043 0.000 1.050 79 S CB 0.237 63.450 63.200 0.022 0.000 0.961 79 S HN 1.080 nan 8.310 nan 0.000 0.496 80 G N 2.594 111.495 108.800 0.169 0.000 2.920 80 G HA2 0.088 4.049 3.960 0.001 0.000 0.208 80 G HA3 0.088 4.049 3.960 0.001 0.000 0.208 80 G C 0.510 175.645 174.900 0.391 0.000 1.159 80 G CA 0.028 45.293 45.100 0.275 0.000 0.784 80 G HN 0.691 nan 8.290 nan 0.000 0.535 81 S N 0.401 116.312 115.700 0.353 0.000 2.562 81 S HA 0.432 4.902 4.470 0.001 0.000 0.275 81 S C -1.109 173.651 174.600 0.266 0.000 1.281 81 S CA -1.446 56.953 58.200 0.331 0.000 1.045 81 S CB 1.802 65.264 63.200 0.438 0.000 0.962 81 S HN -0.062 nan 8.310 nan 0.000 0.503 82 P HA -0.043 nan 4.420 nan 0.000 0.222 82 P C 0.339 177.567 177.300 -0.120 0.000 1.147 82 P CA 1.040 64.097 63.100 -0.071 0.000 0.790 82 P CB -0.113 31.450 31.700 -0.228 0.000 0.780 83 Y N -2.582 117.725 120.300 0.011 0.000 2.616 83 Y HA -0.062 4.488 4.550 0.001 0.000 0.296 83 Y C 1.168 176.829 175.900 -0.399 0.000 1.154 83 Y CA 0.952 58.939 58.100 -0.188 0.000 1.325 83 Y CB -0.861 37.444 38.460 -0.258 0.000 1.007 83 Y HN 0.034 nan 8.280 nan 0.000 0.542 84 Y N -1.305 119.106 120.300 0.184 0.000 2.660 84 Y HA 0.137 4.687 4.550 0.001 0.000 0.254 84 Y C 1.177 177.143 175.900 0.110 0.000 1.176 84 Y CA -0.897 57.289 58.100 0.143 0.000 1.195 84 Y CB 0.031 38.584 38.460 0.156 0.000 1.190 84 Y HN 0.016 nan 8.280 nan 0.000 0.535 85 D N 0.123 120.615 120.400 0.153 0.000 2.221 85 D HA -0.159 4.482 4.640 0.001 0.000 0.204 85 D C 1.289 177.640 176.300 0.086 0.000 0.982 85 D CA 1.188 55.257 54.000 0.116 0.000 0.857 85 D CB 0.068 40.900 40.800 0.055 0.000 0.934 85 D HN 0.323 nan 8.370 nan 0.000 0.475 86 N N -0.352 118.391 118.700 0.071 0.000 2.463 86 N HA -0.028 4.712 4.740 0.001 0.000 0.181 86 N C 1.646 177.178 175.510 0.036 0.000 1.078 86 N CA 0.104 53.184 53.050 0.048 0.000 0.902 86 N CB 0.580 39.090 38.487 0.039 0.000 0.970 86 N HN 0.107 nan 8.380 nan 0.000 0.451 87 V N 0.387 120.355 119.914 0.090 0.000 2.685 87 V HA 0.026 4.147 4.120 0.001 0.000 0.244 87 V C 2.394 178.536 176.094 0.080 0.000 1.054 87 V CA 0.643 62.992 62.300 0.082 0.000 1.076 87 V CB -0.185 31.761 31.823 0.205 0.000 0.725 87 V HN 0.112 nan 8.190 nan 0.000 0.467 88 R N 0.750 121.302 120.500 0.087 0.000 2.103 88 R HA -0.183 4.158 4.340 0.001 0.000 0.242 88 R C -0.408 175.629 176.300 -0.439 0.000 1.142 88 R CA 2.187 58.256 56.100 -0.051 0.000 0.960 88 R CB -1.198 29.107 30.300 0.008 0.000 0.858 88 R HN 0.418 nan 8.270 nan 0.000 0.439 89 P HA -0.117 nan 4.420 nan 0.000 0.225 89 P C 0.675 177.743 177.300 -0.387 0.000 1.148 89 P CA 0.987 63.656 63.100 -0.718 0.000 0.779 89 P CB -0.026 31.180 31.700 -0.824 0.000 0.780 90 L N -0.523 120.605 121.223 -0.157 0.000 2.261 90 L HA -0.163 4.178 4.340 0.001 0.000 0.216 90 L C 2.226 179.142 176.870 0.076 0.000 1.114 90 L CA 1.996 56.832 54.840 -0.005 0.000 0.777 90 L CB -1.055 40.981 42.059 -0.038 0.000 0.910 90 L HN 0.195 nan 8.230 nan 0.000 0.440 91 S N -1.929 113.731 115.700 -0.068 0.000 2.501 91 S HA -0.078 4.393 4.470 0.001 0.000 0.220 91 S C 1.780 176.085 174.600 -0.492 0.000 0.997 91 S CA 0.005 58.029 58.200 -0.292 0.000 0.919 91 S CB -0.268 62.701 63.200 -0.385 0.000 0.778 91 S HN 0.316 nan 8.310 nan 0.000 0.523 92 Y N 2.431 122.595 120.300 -0.227 0.000 2.263 92 Y HA 0.291 4.842 4.550 0.001 0.000 0.292 92 Y C -1.714 174.079 175.900 -0.179 0.000 1.130 92 Y CA -1.547 56.440 58.100 -0.188 0.000 1.179 92 Y CB -2.087 36.331 38.460 -0.070 0.000 0.998 92 Y HN 0.250 nan 8.280 nan 0.000 0.532 93 P HA -0.011 nan 4.420 nan 0.000 0.264 93 P C -0.102 177.151 177.300 -0.078 0.000 1.183 93 P CA 0.872 63.968 63.100 -0.007 0.000 0.763 93 P CB 0.260 31.955 31.700 -0.008 0.000 0.807 94 D N -0.472 119.910 120.400 -0.031 0.000 2.837 94 D HA -0.137 4.504 4.640 0.001 0.000 0.230 94 D C -0.569 175.697 176.300 -0.058 0.000 1.152 94 D CA 1.030 55.010 54.000 -0.034 0.000 0.736 94 D CB -1.745 39.040 40.800 -0.026 0.000 1.084 94 D HN 0.266 nan 8.370 nan 0.000 0.429 95 S N 0.270 115.931 115.700 -0.065 0.000 2.565 95 S HA 0.116 4.587 4.470 0.001 0.000 0.276 95 S C 1.231 175.815 174.600 -0.026 0.000 1.326 95 S CA -0.584 57.575 58.200 -0.068 0.000 1.045 95 S CB 1.576 64.739 63.200 -0.061 0.000 0.918 95 S HN 0.069 nan 8.310 nan 0.000 0.505 96 D N 0.956 121.352 120.400 -0.007 0.000 2.277 96 D HA 0.251 4.892 4.640 0.001 0.000 0.209 96 D C 0.466 176.765 176.300 -0.002 0.000 0.970 96 D CA 0.565 54.568 54.000 0.005 0.000 0.874 96 D CB 0.352 41.167 40.800 0.025 0.000 0.982 96 D HN 0.552 nan 8.370 nan 0.000 0.504 97 A N 0.295 123.114 122.820 -0.002 0.000 2.572 97 A HA 0.576 4.897 4.320 0.001 0.000 0.295 97 A C -1.271 176.300 177.584 -0.021 0.000 1.072 97 A CA -0.528 51.498 52.037 -0.018 0.000 0.691 97 A CB 2.035 21.019 19.000 -0.027 0.000 1.291 97 A HN -0.102 nan 8.150 nan 0.000 0.404 98 V N 1.943 121.837 119.914 -0.034 0.000 2.531 98 V HA 0.413 4.533 4.120 0.001 0.000 0.301 98 V C -0.596 175.462 176.094 -0.059 0.000 1.034 98 V CA -0.330 61.952 62.300 -0.031 0.000 0.865 98 V CB 1.540 33.349 31.823 -0.023 0.000 0.995 98 V HN 0.728 nan 8.190 nan 0.000 0.424 99 L N 5.823 126.996 121.223 -0.084 0.000 2.255 99 L HA 0.542 4.882 4.340 0.001 0.000 0.289 99 L C -0.376 176.427 176.870 -0.111 0.000 1.046 99 L CA -0.215 54.549 54.840 -0.125 0.000 0.816 99 L CB 0.946 42.889 42.059 -0.195 0.000 1.197 99 L HN 0.480 nan 8.230 nan 0.000 0.427 100 I N 2.890 123.415 120.570 -0.074 0.000 2.312 100 I HA 0.218 4.389 4.170 0.001 0.000 0.291 100 I C -0.092 175.995 176.117 -0.050 0.000 1.031 100 I CA -0.149 61.105 61.300 -0.076 0.000 1.293 100 I CB 1.127 39.145 38.000 0.031 0.000 1.403 100 I HN 0.633 nan 8.210 nan 0.000 0.484 101 C N 6.594 125.812 119.300 -0.136 0.000 2.397 101 C HA 0.751 5.212 4.460 0.001 0.000 0.343 101 C C -0.119 174.877 174.990 0.010 0.000 1.188 101 C CA -0.531 58.416 59.018 -0.117 0.000 1.992 101 C CB 0.899 28.522 27.740 -0.195 0.000 2.358 101 C HN 0.691 nan 8.230 nan 0.000 0.518 102 F N -0.329 119.581 119.950 -0.066 0.000 2.643 102 F HA 0.653 5.180 4.527 0.001 0.000 0.314 102 F C -0.987 174.804 175.800 -0.015 0.000 1.096 102 F CA -1.123 56.865 58.000 -0.021 0.000 0.953 102 F CB 0.813 39.828 39.000 0.026 0.000 1.345 102 F HN 0.363 nan 8.300 nan 0.000 0.468 103 D N 1.821 122.267 120.400 0.077 0.000 2.329 103 D HA 0.334 4.974 4.640 0.001 0.000 0.232 103 D C 1.005 177.374 176.300 0.114 0.000 1.088 103 D CA -0.235 53.760 54.000 -0.009 0.000 0.835 103 D CB 1.163 41.985 40.800 0.036 0.000 1.078 103 D HN 0.686 nan 8.370 nan 0.000 0.495 104 I N 2.296 122.860 120.570 -0.009 0.000 2.423 104 I HA -0.286 3.884 4.170 0.001 0.000 0.254 104 I C 2.122 178.311 176.117 0.119 0.000 1.151 104 I CA 1.131 62.506 61.300 0.125 0.000 1.421 104 I CB -0.047 37.979 38.000 0.043 0.000 1.079 104 I HN 0.378 nan 8.210 nan 0.000 0.431 105 S N 0.284 116.026 115.700 0.069 0.000 2.562 105 S HA 0.076 4.547 4.470 0.001 0.000 0.221 105 S C 0.931 175.565 174.600 0.055 0.000 0.975 105 S CA -0.095 58.137 58.200 0.054 0.000 0.918 105 S CB -0.021 63.198 63.200 0.031 0.000 0.772 105 S HN 0.372 nan 8.310 nan 0.000 0.531 106 R N 1.072 121.620 120.500 0.079 0.000 2.487 106 R HA 0.327 4.667 4.340 0.001 0.000 0.288 106 R C -2.648 173.704 176.300 0.086 0.000 1.394 106 R CA -1.899 54.237 56.100 0.061 0.000 1.155 106 R CB 1.332 31.660 30.300 0.047 0.000 1.156 106 R HN 0.111 nan 8.270 nan 0.000 0.553 107 P HA -0.217 nan 4.420 nan 0.000 0.218 107 P C 0.592 177.897 177.300 0.009 0.000 1.146 107 P CA 1.277 64.395 63.100 0.029 0.000 0.813 107 P CB 0.359 32.061 31.700 0.004 0.000 0.778 108 E N -0.973 119.234 120.200 0.011 0.000 2.160 108 E HA -0.162 4.188 4.350 0.001 0.000 0.195 108 E C 1.889 178.521 176.600 0.052 0.000 0.991 108 E CA 1.792 58.200 56.400 0.012 0.000 0.810 108 E CB -0.557 29.143 29.700 0.001 0.000 0.742 108 E HN 0.427 nan 8.360 nan 0.000 0.466 109 T N -0.508 114.105 114.554 0.098 0.000 2.995 109 T HA -0.103 4.247 4.350 0.001 0.000 0.269 109 T C 1.845 176.649 174.700 0.173 0.000 1.091 109 T CA 0.504 62.709 62.100 0.175 0.000 1.128 109 T CB -0.049 68.945 68.868 0.210 0.000 0.891 109 T HN 0.036 nan 8.240 nan 0.000 0.492 110 L N 1.606 122.845 121.223 0.026 0.000 2.095 110 L HA 0.102 4.443 4.340 0.001 0.000 0.204 110 L C 1.933 178.727 176.870 -0.127 0.000 1.080 110 L CA 1.724 56.411 54.840 -0.254 0.000 0.759 110 L CB -0.668 41.063 42.059 -0.547 0.000 0.914 110 L HN 0.055 nan 8.230 nan 0.000 0.439 111 D N -0.530 119.830 120.400 -0.066 0.000 2.133 111 D HA -0.191 4.449 4.640 0.001 0.000 0.195 111 D C 2.189 178.484 176.300 -0.009 0.000 0.997 111 D CA 1.680 55.654 54.000 -0.044 0.000 0.840 111 D CB -0.175 40.606 40.800 -0.032 0.000 0.947 111 D HN 0.341 nan 8.370 nan 0.000 0.452 112 S N 0.019 115.749 115.700 0.050 0.000 2.442 112 S HA -0.092 4.379 4.470 0.001 0.000 0.236 112 S C 2.274 176.948 174.600 0.123 0.000 1.007 112 S CA 0.234 58.473 58.200 0.065 0.000 0.965 112 S CB -0.065 63.262 63.200 0.212 0.000 0.773 112 S HN 0.117 nan 8.310 nan 0.000 0.504 113 V N 1.288 121.329 119.914 0.212 0.000 2.343 113 V HA -0.131 3.989 4.120 0.001 0.000 0.247 113 V C 2.164 178.311 176.094 0.088 0.000 1.051 113 V CA 1.344 63.789 62.300 0.241 0.000 1.036 113 V CB -0.500 31.397 31.823 0.123 0.000 0.654 113 V HN 0.351 nan 8.190 nan 0.000 0.451 114 L N -0.176 121.052 121.223 0.009 0.000 2.095 114 L HA -0.043 4.297 4.340 0.001 0.000 0.204 114 L C 2.336 179.179 176.870 -0.045 0.000 1.080 114 L CA 1.830 56.656 54.840 -0.024 0.000 0.759 114 L CB -0.888 41.145 42.059 -0.044 0.000 0.914 114 L HN 0.286 nan 8.230 nan 0.000 0.439 115 K N -1.045 119.316 120.400 -0.066 0.000 2.217 115 K HA -0.165 4.155 4.320 0.001 0.000 0.202 115 K C 1.959 178.464 176.600 -0.158 0.000 1.051 115 K CA 1.362 57.590 56.287 -0.099 0.000 0.952 115 K CB 0.352 32.796 32.500 -0.094 0.000 0.736 115 K HN 0.223 nan 8.250 nan 0.000 0.453 116 K N -1.766 118.496 120.400 -0.229 0.000 2.868 116 K HA 0.040 4.360 4.320 0.001 0.000 0.197 116 K C 1.345 177.762 176.600 -0.305 0.000 1.543 116 K CA -0.146 55.911 56.287 -0.382 0.000 1.212 116 K CB -0.472 31.587 32.500 -0.735 0.000 1.840 116 K HN 0.052 nan 8.250 nan 0.000 0.571 117 W N 2.822 124.142 121.300 0.034 0.000 2.358 117 W HA -0.016 4.645 4.660 0.000 0.000 0.303 117 W C 2.185 178.713 176.519 0.016 0.000 1.208 117 W CA 1.197 58.568 57.345 0.043 0.000 1.274 117 W CB -0.025 29.467 29.460 0.053 0.000 1.138 117 W HN 0.183 nan 8.180 nan 0.000 0.515 118 K N 0.677 121.187 120.400 0.184 0.000 2.020 118 K HA -0.181 4.140 4.320 0.001 0.000 0.212 118 K C 2.274 178.900 176.600 0.043 0.000 1.050 118 K CA 2.075 58.416 56.287 0.090 0.000 0.929 118 K CB -0.909 31.619 32.500 0.046 0.000 0.714 118 K HN 0.212 nan 8.250 nan 0.000 0.443 119 G N 0.732 109.539 108.800 0.012 0.000 2.408 119 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 119 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 119 G C 1.364 176.267 174.900 0.004 0.000 1.150 119 G CA 0.907 45.998 45.100 -0.016 0.000 0.776 119 G HN 0.586 nan 8.290 nan 0.000 0.542 120 E N -0.024 120.211 120.200 0.058 0.000 2.072 120 E HA -0.107 4.244 4.350 0.001 0.000 0.191 120 E C 2.374 179.038 176.600 0.106 0.000 0.985 120 E CA 0.695 57.191 56.400 0.160 0.000 0.801 120 E CB -0.068 29.783 29.700 0.252 0.000 0.750 120 E HN 0.303 nan 8.360 nan 0.000 0.452 121 I N 1.231 121.819 120.570 0.029 0.000 2.353 121 I HA -0.205 3.965 4.170 0.001 0.000 0.248 121 I C 2.294 178.356 176.117 -0.091 0.000 1.119 121 I CA 1.286 62.520 61.300 -0.110 0.000 1.417 121 I CB -1.200 36.768 38.000 -0.053 0.000 1.078 121 I HN 0.267 nan 8.210 nan 0.000 0.421 122 Q N 0.194 119.961 119.800 -0.054 0.000 2.167 122 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 122 Q C 2.128 178.061 176.000 -0.113 0.000 0.970 122 Q CA 1.229 56.990 55.803 -0.070 0.000 0.855 122 Q CB -0.037 28.669 28.738 -0.054 0.000 0.911 122 Q HN 0.526 nan 8.270 nan 0.000 0.438 123 E N -0.090 120.019 120.200 -0.152 0.000 2.046 123 E HA -0.139 4.211 4.350 0.001 0.000 0.190 123 E C 1.199 177.546 176.600 -0.421 0.000 0.982 123 E CA 0.863 57.073 56.400 -0.318 0.000 0.800 123 E CB 0.139 29.557 29.700 -0.470 0.000 0.756 123 E HN 0.293 nan 8.360 nan 0.000 0.449 124 F N -0.748 119.121 119.950 -0.136 0.000 2.619 124 F HA 0.123 4.650 4.527 0.001 0.000 0.293 124 F C 1.119 176.830 175.800 -0.149 0.000 1.119 124 F CA -0.002 57.926 58.000 -0.120 0.000 1.445 124 F CB 0.711 39.656 39.000 -0.091 0.000 1.119 124 F HN 0.014 nan 8.300 nan 0.000 0.573 125 C N 1.921 121.185 119.300 -0.061 0.000 3.163 125 C HA 0.257 4.717 4.460 0.001 0.000 0.228 125 C C -0.979 173.976 174.990 -0.059 0.000 1.593 125 C CA -1.361 57.619 59.018 -0.063 0.000 1.489 125 C CB -0.558 27.110 27.740 -0.121 0.000 2.294 125 C HN 0.134 nan 8.230 nan 0.000 0.508 126 P HA -0.136 nan 4.420 nan 0.000 0.218 126 P C 0.670 177.948 177.300 -0.037 0.000 1.148 126 P CA 1.644 64.713 63.100 -0.052 0.000 0.822 126 P CB 0.193 31.861 31.700 -0.054 0.000 0.784 127 N N -0.772 117.911 118.700 -0.029 0.000 2.251 127 N HA 0.069 4.809 4.740 0.001 0.000 0.217 127 N C 0.136 175.634 175.510 -0.021 0.000 1.124 127 N CA 0.351 53.388 53.050 -0.022 0.000 0.843 127 N CB 0.199 38.676 38.487 -0.016 0.000 1.024 127 N HN 0.149 nan 8.380 nan 0.000 0.501 128 T N 0.709 115.247 114.554 -0.027 0.000 2.928 128 T HA 0.261 4.612 4.350 0.001 0.000 0.284 128 T C 0.525 175.210 174.700 -0.025 0.000 1.008 128 T CA -0.486 61.599 62.100 -0.025 0.000 1.057 128 T CB 1.837 70.685 68.868 -0.033 0.000 1.018 128 T HN -0.100 nan 8.240 nan 0.000 0.493 129 K N 2.195 122.582 120.400 -0.022 0.000 2.322 129 K HA 0.362 4.682 4.320 0.001 0.000 0.283 129 K C -0.372 176.211 176.600 -0.028 0.000 1.042 129 K CA 0.027 56.300 56.287 -0.023 0.000 0.958 129 K CB 0.636 33.122 32.500 -0.023 0.000 0.984 129 K HN 0.463 nan 8.250 nan 0.000 0.473 130 M N 3.659 123.244 119.600 -0.024 0.000 2.294 130 M HA 0.313 4.793 4.480 0.001 0.000 0.335 130 M C -1.060 175.227 176.300 -0.022 0.000 1.079 130 M CA -1.065 54.222 55.300 -0.022 0.000 0.982 130 M CB 1.155 33.751 32.600 -0.007 0.000 1.651 130 M HN 0.226 nan 8.290 nan 0.000 0.437 131 L N 3.507 124.707 121.223 -0.038 0.000 2.346 131 L HA 0.547 4.887 4.340 0.001 0.000 0.276 131 L C -0.776 176.084 176.870 -0.016 0.000 1.006 131 L CA -0.242 54.572 54.840 -0.043 0.000 0.817 131 L CB 1.698 43.694 42.059 -0.105 0.000 1.272 131 L HN 0.609 nan 8.230 nan 0.000 0.421 132 L N 3.928 125.180 121.223 0.049 0.000 2.257 132 L HA 0.560 4.900 4.340 0.001 0.000 0.290 132 L C -1.083 175.822 176.870 0.058 0.000 1.044 132 L CA -0.518 54.410 54.840 0.147 0.000 0.810 132 L CB 1.296 43.535 42.059 0.300 0.000 1.193 132 L HN 0.343 nan 8.230 nan 0.000 0.425 133 V N 4.323 124.220 119.914 -0.028 0.000 2.378 133 V HA 0.434 4.554 4.120 0.001 0.000 0.288 133 V C 0.638 176.464 176.094 -0.447 0.000 1.016 133 V CA -0.629 61.518 62.300 -0.255 0.000 0.840 133 V CB 1.521 33.184 31.823 -0.268 0.000 0.994 133 V HN 0.868 nan 8.190 nan 0.000 0.431 134 G N 3.369 111.781 108.800 -0.647 0.000 2.333 134 G HA2 0.454 4.414 3.960 0.001 0.000 0.290 134 G HA3 0.454 4.414 3.960 0.001 0.000 0.290 134 G C -0.249 174.288 174.900 -0.606 0.000 1.150 134 G CA -0.129 44.332 45.100 -1.065 0.000 0.895 134 G HN 0.749 nan 8.290 nan 0.000 0.444 135 C N 1.555 120.516 119.300 -0.564 0.000 2.401 135 C HA 0.595 5.055 4.460 0.001 0.000 0.356 135 C C 0.657 175.535 174.990 -0.186 0.000 1.192 135 C CA -0.760 58.086 59.018 -0.286 0.000 2.028 135 C CB 1.324 28.928 27.740 -0.227 0.000 2.344 135 C HN 0.943 nan 8.230 nan 0.000 0.525 136 K N 0.376 120.723 120.400 -0.088 0.000 3.150 136 K HA -0.185 4.136 4.320 0.001 0.000 0.267 136 K C 1.092 177.672 176.600 -0.033 0.000 1.028 136 K CA 0.729 56.994 56.287 -0.037 0.000 0.753 136 K CB -1.895 30.591 32.500 -0.022 0.000 1.288 136 K HN 0.922 nan 8.250 nan 0.000 0.473 137 S N 0.408 116.087 115.700 -0.035 0.000 2.442 137 S HA -0.197 4.273 4.470 0.001 0.000 0.236 137 S C 1.538 176.146 174.600 0.013 0.000 1.007 137 S CA 1.351 59.550 58.200 -0.001 0.000 0.965 137 S CB -0.187 63.020 63.200 0.013 0.000 0.773 137 S HN 0.573 nan 8.310 nan 0.000 0.504 138 D N 1.229 121.629 120.400 -0.001 0.000 2.263 138 D HA -0.096 4.545 4.640 0.001 0.000 0.208 138 D C 1.562 177.863 176.300 0.002 0.000 0.971 138 D CA 0.447 54.445 54.000 -0.003 0.000 0.867 138 D CB -0.319 40.468 40.800 -0.023 0.000 0.929 138 D HN 0.350 nan 8.370 nan 0.000 0.492 139 L N 0.816 122.043 121.223 0.006 0.000 2.551 139 L HA 0.052 4.393 4.340 0.001 0.000 0.228 139 L C 2.406 179.290 176.870 0.024 0.000 1.153 139 L CA 0.589 55.436 54.840 0.012 0.000 0.851 139 L CB -0.792 41.274 42.059 0.012 0.000 0.959 139 L HN -0.034 nan 8.230 nan 0.000 0.451 140 R N -0.787 119.732 120.500 0.032 0.000 2.193 140 R HA -0.077 4.263 4.340 0.001 0.000 0.229 140 R C 1.214 177.533 176.300 0.033 0.000 1.110 140 R CA 1.576 57.700 56.100 0.041 0.000 0.988 140 R CB -0.208 30.125 30.300 0.055 0.000 0.871 140 R HN 0.515 nan 8.270 nan 0.000 0.458 141 T N -3.400 111.168 114.554 0.023 0.000 3.200 141 T HA 0.085 4.436 4.350 0.001 0.000 0.284 141 T C -0.347 174.361 174.700 0.012 0.000 1.009 141 T CA -0.591 61.519 62.100 0.018 0.000 0.907 141 T CB 0.242 69.118 68.868 0.014 0.000 1.120 141 T HN -0.094 nan 8.240 nan 0.000 0.534 142 D N 0.928 121.335 120.400 0.013 0.000 2.295 142 D HA 0.281 4.921 4.640 0.001 0.000 0.248 142 D C 1.324 177.633 176.300 0.015 0.000 1.154 142 D CA -0.325 53.681 54.000 0.010 0.000 0.857 142 D CB 1.612 42.417 40.800 0.008 0.000 1.117 142 D HN -0.072 nan 8.370 nan 0.000 0.468 143 V N 3.636 123.557 119.914 0.013 0.000 2.343 143 V HA -0.200 3.921 4.120 0.001 0.000 0.247 143 V C 2.058 178.163 176.094 0.019 0.000 1.051 143 V CA 2.457 64.766 62.300 0.015 0.000 1.036 143 V CB -0.330 31.500 31.823 0.012 0.000 0.654 143 V HN 0.738 nan 8.190 nan 0.000 0.451 144 S N -1.168 114.543 115.700 0.018 0.000 2.370 144 S HA -0.222 4.248 4.470 0.001 0.000 0.226 144 S C 2.030 176.648 174.600 0.029 0.000 1.033 144 S CA 2.461 60.674 58.200 0.022 0.000 1.011 144 S CB -0.529 62.682 63.200 0.019 0.000 0.852 144 S HN 0.775 nan 8.310 nan 0.000 0.457 145 T N 2.737 117.307 114.554 0.028 0.000 2.708 145 T HA -0.001 4.349 4.350 0.001 0.000 0.266 145 T C 1.739 176.464 174.700 0.042 0.000 1.037 145 T CA 1.593 63.713 62.100 0.034 0.000 1.146 145 T CB -0.449 68.436 68.868 0.028 0.000 0.865 145 T HN 0.332 nan 8.240 nan 0.000 0.435 146 L N 0.666 121.911 121.223 0.036 0.000 2.046 146 L HA -0.096 4.245 4.340 0.001 0.000 0.208 146 L C 2.648 179.543 176.870 0.042 0.000 1.077 146 L CA 0.880 55.743 54.840 0.038 0.000 0.747 146 L CB -0.682 41.395 42.059 0.030 0.000 0.896 146 L HN 0.151 nan 8.230 nan 0.000 0.432 147 V N -0.341 119.595 119.914 0.037 0.000 2.307 147 V HA -0.265 3.856 4.120 0.001 0.000 0.245 147 V C 2.488 178.611 176.094 0.050 0.000 1.045 147 V CA 1.931 64.251 62.300 0.033 0.000 1.024 147 V CB -0.370 31.468 31.823 0.024 0.000 0.651 147 V HN 0.397 nan 8.190 nan 0.000 0.449 148 E N -0.036 120.204 120.200 0.066 0.000 2.106 148 E HA -0.183 4.167 4.350 0.001 0.000 0.192 148 E C 1.939 178.655 176.600 0.194 0.000 0.984 148 E CA 1.070 57.537 56.400 0.111 0.000 0.806 148 E CB -0.244 29.517 29.700 0.101 0.000 0.750 148 E HN 0.307 nan 8.360 nan 0.000 0.458 149 L N 0.489 121.794 121.223 0.136 0.000 2.056 149 L HA -0.111 4.229 4.340 0.001 0.000 0.207 149 L C 2.463 179.428 176.870 0.157 0.000 1.078 149 L CA 2.090 57.018 54.840 0.146 0.000 0.749 149 L CB -1.332 40.774 42.059 0.078 0.000 0.901 149 L HN 0.295 nan 8.230 nan 0.000 0.433 150 S N -1.073 114.684 115.700 0.096 0.000 2.423 150 S HA -0.147 4.324 4.470 0.001 0.000 0.231 150 S C 1.734 176.360 174.600 0.043 0.000 1.014 150 S CA 0.985 59.224 58.200 0.065 0.000 0.965 150 S CB -0.561 62.663 63.200 0.039 0.000 0.785 150 S HN 0.425 nan 8.310 nan 0.000 0.495 151 N N 1.673 120.384 118.700 0.019 0.000 2.443 151 N HA -0.046 4.694 4.740 0.001 0.000 0.184 151 N C 0.443 175.845 175.510 -0.181 0.000 1.037 151 N CA 1.030 54.023 53.050 -0.095 0.000 0.896 151 N CB -0.403 37.987 38.487 -0.162 0.000 0.959 151 N HN 0.707 nan 8.380 nan 0.000 0.442 152 H N -0.520 118.557 119.070 0.012 0.000 2.542 152 H HA 0.362 4.918 4.556 0.001 0.000 0.283 152 H C -0.049 175.285 175.328 0.010 0.000 1.059 152 H CA -0.268 55.787 56.048 0.012 0.000 1.162 152 H CB 0.406 30.176 29.762 0.014 0.000 1.539 152 H HN -0.084 nan 8.280 nan 0.000 0.543 153 R N 0.814 121.371 120.500 0.095 0.000 3.516 153 R HA -0.211 4.129 4.340 0.001 0.000 0.271 153 R C -0.682 175.658 176.300 0.066 0.000 1.098 153 R CA 0.490 56.628 56.100 0.063 0.000 0.732 153 R CB -1.472 28.853 30.300 0.042 0.000 1.152 153 R HN 0.557 nan 8.270 nan 0.000 0.455 154 Q N -0.553 119.296 119.800 0.083 0.000 2.378 154 Q HA 0.588 4.929 4.340 0.001 0.000 0.276 154 Q C 0.304 176.335 176.000 0.052 0.000 1.083 154 Q CA -0.603 55.234 55.803 0.056 0.000 0.856 154 Q CB 2.292 31.057 28.738 0.044 0.000 1.383 154 Q HN 0.259 nan 8.270 nan 0.000 0.458 155 T N -2.824 111.755 114.554 0.041 0.000 2.887 155 T HA 0.602 4.952 4.350 0.001 0.000 0.292 155 T C -2.741 171.987 174.700 0.047 0.000 1.087 155 T CA -2.215 59.911 62.100 0.043 0.000 1.009 155 T CB 1.310 70.201 68.868 0.039 0.000 1.203 155 T HN 0.196 nan 8.240 nan 0.000 0.518 156 P HA 0.248 nan 4.420 nan 0.000 0.269 156 P C -0.322 177.025 177.300 0.078 0.000 1.215 156 P CA -0.560 62.581 63.100 0.068 0.000 0.780 156 P CB 0.205 31.946 31.700 0.069 0.000 0.898 157 V N 1.837 121.816 119.914 0.108 0.000 2.617 157 V HA 0.019 4.139 4.120 0.001 0.000 0.304 157 V C 1.041 177.208 176.094 0.121 0.000 1.040 157 V CA 0.372 62.739 62.300 0.112 0.000 1.149 157 V CB -0.250 31.700 31.823 0.211 0.000 0.914 157 V HN 0.733 nan 8.190 nan 0.000 0.487 158 S N 4.300 120.050 115.700 0.082 0.000 2.617 158 S HA 0.274 4.745 4.470 0.001 0.000 0.269 158 S C 0.721 175.398 174.600 0.128 0.000 1.292 158 S CA -0.351 57.914 58.200 0.108 0.000 1.010 158 S CB 0.639 63.885 63.200 0.077 0.000 0.944 158 S HN 0.606 nan 8.310 nan 0.000 0.536 159 Y N 1.692 122.051 120.300 0.099 0.000 2.081 159 Y HA -0.215 4.336 4.550 0.001 0.000 0.280 159 Y C 1.852 177.755 175.900 0.005 0.000 1.163 159 Y CA 2.695 60.877 58.100 0.137 0.000 1.135 159 Y CB -0.590 37.953 38.460 0.138 0.000 0.970 159 Y HN 0.765 nan 8.280 nan 0.000 0.498 160 D N -0.349 120.178 120.400 0.210 0.000 2.158 160 D HA -0.212 4.428 4.640 0.001 0.000 0.197 160 D C 2.115 178.361 176.300 -0.090 0.000 0.995 160 D CA 1.633 55.677 54.000 0.072 0.000 0.846 160 D CB -0.355 40.485 40.800 0.067 0.000 0.941 160 D HN 0.553 nan 8.370 nan 0.000 0.456 161 Q N -0.273 119.470 119.800 -0.096 0.000 2.079 161 Q HA -0.035 4.305 4.340 0.001 0.000 0.200 161 Q C 2.314 178.126 176.000 -0.315 0.000 0.974 161 Q CA 1.335 57.044 55.803 -0.156 0.000 0.840 161 Q CB -0.250 28.425 28.738 -0.105 0.000 0.898 161 Q HN 0.319 nan 8.270 nan 0.000 0.430 162 G N 0.661 109.193 108.800 -0.447 0.000 2.404 162 G HA2 -0.224 3.737 3.960 0.001 0.000 0.215 162 G HA3 -0.224 3.737 3.960 0.001 0.000 0.215 162 G C 1.500 175.608 174.900 -1.321 0.000 1.174 162 G CA 0.821 45.415 45.100 -0.844 0.000 0.780 162 G HN 0.414 nan 8.290 nan 0.000 0.537 163 A N 1.190 123.213 122.820 -1.328 0.000 1.908 163 A HA -0.152 4.168 4.320 0.001 0.000 0.218 163 A C 2.098 179.495 177.584 -0.312 0.000 1.181 163 A CA 2.043 53.666 52.037 -0.691 0.000 0.627 163 A CB -0.771 18.129 19.000 -0.167 0.000 0.818 163 A HN 0.569 nan 8.150 nan 0.000 0.445 164 N N -1.133 117.416 118.700 -0.252 0.000 2.166 164 N HA -0.207 4.533 4.740 0.001 0.000 0.186 164 N C 1.826 177.245 175.510 -0.152 0.000 1.019 164 N CA 1.745 54.706 53.050 -0.148 0.000 0.856 164 N CB -0.236 38.182 38.487 -0.114 0.000 0.993 164 N HN 0.484 nan 8.380 nan 0.000 0.426 165 M N 0.593 120.064 119.600 -0.215 0.000 2.132 165 M HA 0.043 4.523 4.480 0.001 0.000 0.263 165 M C 2.028 178.260 176.300 -0.112 0.000 1.065 165 M CA 1.625 56.821 55.300 -0.172 0.000 1.122 165 M CB -0.272 32.187 32.600 -0.234 0.000 1.365 165 M HN 0.235 nan 8.290 nan 0.000 0.411 166 A N 0.469 123.220 122.820 -0.114 0.000 1.892 166 A HA -0.272 4.049 4.320 0.001 0.000 0.218 166 A C 2.262 179.838 177.584 -0.013 0.000 1.188 166 A CA 2.379 54.410 52.037 -0.009 0.000 0.631 166 A CB -0.956 18.082 19.000 0.063 0.000 0.822 166 A HN 0.642 nan 8.150 nan 0.000 0.447 167 K N -1.093 119.287 120.400 -0.033 0.000 2.002 167 K HA -0.220 4.101 4.320 0.001 0.000 0.209 167 K C 2.433 179.017 176.600 -0.026 0.000 1.048 167 K CA 1.749 58.023 56.287 -0.021 0.000 0.930 167 K CB -0.207 32.276 32.500 -0.027 0.000 0.714 167 K HN 0.631 nan 8.250 nan 0.000 0.438 168 Q N 0.639 120.414 119.800 -0.042 0.000 2.077 168 Q HA -0.181 4.160 4.340 0.001 0.000 0.206 168 Q C 1.830 177.811 176.000 -0.031 0.000 0.989 168 Q CA 2.271 58.050 55.803 -0.041 0.000 0.853 168 Q CB -0.161 28.543 28.738 -0.057 0.000 0.907 168 Q HN 0.560 nan 8.270 nan 0.000 0.418 169 I N -4.246 116.308 120.570 -0.027 0.000 3.735 169 I HA 0.380 4.551 4.170 0.001 0.000 0.310 169 I C 0.908 177.021 176.117 -0.008 0.000 1.270 169 I CA 0.523 61.814 61.300 -0.016 0.000 1.207 169 I CB 0.085 38.081 38.000 -0.007 0.000 1.013 169 I HN 0.255 nan 8.210 nan 0.000 0.452 170 G N 1.478 110.273 108.800 -0.008 0.000 2.160 170 G HA2 -0.182 3.778 3.960 0.001 0.000 0.244 170 G HA3 -0.182 3.778 3.960 0.001 0.000 0.244 170 G C 0.335 175.236 174.900 0.002 0.000 1.022 170 G CA -0.018 45.079 45.100 -0.005 0.000 0.741 170 G HN 0.929 nan 8.290 nan 0.000 0.508 171 A N -0.371 122.456 122.820 0.011 0.000 2.351 171 A HA 0.853 5.173 4.320 0.001 0.000 0.257 171 A C 1.706 179.299 177.584 0.015 0.000 1.087 171 A CA 0.812 52.859 52.037 0.018 0.000 0.798 171 A CB 0.562 19.587 19.000 0.042 0.000 1.033 171 A HN 1.734 nan 8.150 nan 0.000 0.488 172 A N 0.756 123.579 122.820 0.005 0.000 1.969 172 A HA 0.332 4.652 4.320 0.001 0.000 0.218 172 A C 1.228 178.819 177.584 0.013 0.000 1.169 172 A CA 2.140 54.178 52.037 0.001 0.000 0.635 172 A CB -0.318 18.673 19.000 -0.015 0.000 0.810 172 A HN 1.306 nan 8.150 nan 0.000 0.445 173 T N -3.965 110.603 114.554 0.023 0.000 2.786 173 T HA 0.441 4.791 4.350 0.001 0.000 0.316 173 T C -2.118 172.642 174.700 0.100 0.000 1.503 173 T CA -0.515 61.617 62.100 0.053 0.000 1.019 173 T CB 0.926 69.804 68.868 0.018 0.000 1.415 173 T HN 0.250 nan 8.240 nan 0.000 0.496 174 Y N 2.831 123.125 120.300 -0.010 0.000 2.387 174 Y HA 0.854 5.405 4.550 0.001 0.000 0.330 174 Y C -0.654 175.233 175.900 -0.022 0.000 1.133 174 Y CA -1.187 56.896 58.100 -0.027 0.000 1.152 174 Y CB 0.960 39.391 38.460 -0.049 0.000 1.215 174 Y HN 0.755 nan 8.280 nan 0.000 0.466 175 I N 3.771 123.889 120.570 -0.753 0.000 2.908 175 I HA 0.358 4.529 4.170 0.001 0.000 0.300 175 I C -1.780 173.891 176.117 -0.744 0.000 1.385 175 I CA -0.476 60.492 61.300 -0.554 0.000 1.004 175 I CB 2.182 40.021 38.000 -0.268 0.000 1.309 175 I HN 0.735 nan 8.210 nan 0.000 0.449 176 E N 4.513 124.460 120.200 -0.421 0.000 2.336 176 E HA 0.675 5.025 4.350 0.001 0.000 0.267 176 E C -1.537 174.962 176.600 -0.167 0.000 0.906 176 E CA -0.749 55.455 56.400 -0.327 0.000 0.781 176 E CB 2.509 32.108 29.700 -0.169 0.000 1.261 176 E HN 0.745 nan 8.360 nan 0.000 0.436 177 C N -1.054 118.156 119.300 -0.151 0.000 3.318 177 C HA 0.795 5.255 4.460 0.001 0.000 0.322 177 C C -0.596 174.363 174.990 -0.052 0.000 1.398 177 C CA -0.929 58.043 59.018 -0.077 0.000 1.339 177 C CB 1.291 28.989 27.740 -0.071 0.000 1.668 177 C HN 0.578 nan 8.230 nan 0.000 0.462 178 S N 0.025 115.719 115.700 -0.009 0.000 2.664 178 S HA 0.605 5.075 4.470 0.001 0.000 0.262 178 S C 0.781 175.413 174.600 0.054 0.000 1.229 178 S CA 0.323 58.529 58.200 0.010 0.000 1.151 178 S CB 0.796 63.994 63.200 -0.004 0.000 1.054 178 S HN 1.764 nan 8.310 nan 0.000 0.483 179 A N 4.356 127.245 122.820 0.116 0.000 1.978 179 A HA -0.029 4.291 4.320 0.001 0.000 0.220 179 A C 1.861 179.589 177.584 0.240 0.000 1.170 179 A CA 1.450 53.623 52.037 0.226 0.000 0.636 179 A CB -0.519 18.664 19.000 0.305 0.000 0.810 179 A HN 0.801 nan 8.150 nan 0.000 0.448 180 L N -1.173 120.090 121.223 0.067 0.000 2.109 180 L HA -0.074 4.266 4.340 0.001 0.000 0.207 180 L C 2.090 178.836 176.870 -0.206 0.000 1.086 180 L CA 1.975 56.590 54.840 -0.376 0.000 0.760 180 L CB -0.310 41.453 42.059 -0.493 0.000 0.910 180 L HN 0.357 nan 8.230 nan 0.000 0.437 181 Q N -1.702 118.043 119.800 -0.091 0.000 2.392 181 Q HA 0.251 4.591 4.340 0.001 0.000 0.219 181 Q C 0.418 176.406 176.000 -0.020 0.000 0.895 181 Q CA 0.481 56.246 55.803 -0.062 0.000 0.929 181 Q CB 0.773 29.481 28.738 -0.051 0.000 1.077 181 Q HN 0.419 nan 8.270 nan 0.000 0.532 182 S N 0.660 116.365 115.700 0.008 0.000 2.620 182 S HA 0.164 4.634 4.470 0.001 0.000 0.244 182 S C 0.422 175.051 174.600 0.050 0.000 1.192 182 S CA -0.419 57.794 58.200 0.022 0.000 1.148 182 S CB 1.010 64.219 63.200 0.015 0.000 1.106 182 S HN 0.082 nan 8.310 nan 0.000 0.474 183 E N 3.347 123.580 120.200 0.055 0.000 2.160 183 E HA -0.161 4.190 4.350 0.001 0.000 0.195 183 E C 0.998 177.644 176.600 0.078 0.000 0.991 183 E CA 1.041 57.489 56.400 0.079 0.000 0.810 183 E CB 0.041 29.778 29.700 0.061 0.000 0.742 183 E HN 0.675 nan 8.360 nan 0.000 0.466 184 N N 0.425 119.154 118.700 0.049 0.000 2.166 184 N HA -0.147 4.593 4.740 0.001 0.000 0.186 184 N C 1.998 177.532 175.510 0.040 0.000 1.019 184 N CA 1.540 54.614 53.050 0.039 0.000 0.856 184 N CB -0.509 37.989 38.487 0.019 0.000 0.993 184 N HN 0.186 nan 8.380 nan 0.000 0.426 185 S N -0.041 115.680 115.700 0.036 0.000 2.399 185 S HA -0.052 4.418 4.470 0.001 0.000 0.231 185 S C 2.108 176.728 174.600 0.033 0.000 1.022 185 S CA 0.931 59.144 58.200 0.022 0.000 0.983 185 S CB -0.591 62.616 63.200 0.011 0.000 0.803 185 S HN 0.040 nan 8.310 nan 0.000 0.480 186 V N 2.083 122.050 119.914 0.088 0.000 2.407 186 V HA -0.011 4.109 4.120 0.001 0.000 0.245 186 V C 2.891 179.119 176.094 0.223 0.000 1.041 186 V CA 1.806 64.202 62.300 0.160 0.000 1.040 186 V CB -0.824 31.138 31.823 0.232 0.000 0.671 186 V HN 0.521 nan 8.190 nan 0.000 0.455 187 R N 0.218 120.842 120.500 0.206 0.000 2.105 187 R HA -0.208 4.133 4.340 0.001 0.000 0.239 187 R C 1.959 178.286 176.300 0.045 0.000 1.135 187 R CA 2.086 58.299 56.100 0.188 0.000 0.967 187 R CB -0.321 30.059 30.300 0.134 0.000 0.861 187 R HN 0.476 nan 8.270 nan 0.000 0.442 188 D N 0.519 120.934 120.400 0.026 0.000 2.144 188 D HA -0.147 4.493 4.640 0.001 0.000 0.199 188 D C 1.902 178.174 176.300 -0.047 0.000 0.984 188 D CA 0.858 54.871 54.000 0.021 0.000 0.834 188 D CB -0.092 40.717 40.800 0.015 0.000 0.955 188 D HN 0.201 nan 8.370 nan 0.000 0.465 189 I N 0.277 120.767 120.570 -0.133 0.000 2.118 189 I HA -0.256 3.915 4.170 0.001 0.000 0.241 189 I C 2.211 178.028 176.117 -0.501 0.000 1.070 189 I CA 1.186 62.280 61.300 -0.343 0.000 1.327 189 I CB -1.196 36.511 38.000 -0.488 0.000 1.034 189 I HN -0.026 nan 8.210 nan 0.000 0.405 190 F N -0.111 119.609 119.950 -0.382 0.000 2.293 190 F HA -0.122 4.405 4.527 0.001 0.000 0.297 190 F C 2.726 178.297 175.800 -0.382 0.000 1.089 190 F CA 1.254 58.932 58.000 -0.537 0.000 1.377 190 F CB -0.826 37.417 39.000 -1.262 0.000 1.051 190 F HN 0.233 nan 8.300 nan 0.000 0.511 191 H N -0.151 118.726 119.070 -0.321 0.000 2.319 191 H HA -0.144 4.412 4.556 0.001 0.000 0.299 191 H C 2.158 177.437 175.328 -0.082 0.000 1.092 191 H CA 2.092 57.997 56.048 -0.238 0.000 1.302 191 H CB -0.130 29.523 29.762 -0.182 0.000 1.373 191 H HN 0.112 nan 8.280 nan 0.000 0.497 192 V N 1.317 121.066 119.914 -0.274 0.000 2.515 192 V HA -0.190 3.930 4.120 0.001 0.000 0.250 192 V C 3.034 178.999 176.094 -0.215 0.000 1.058 192 V CA 1.279 63.400 62.300 -0.298 0.000 1.064 192 V CB -1.001 30.712 31.823 -0.183 0.000 0.675 192 V HN 0.592 nan 8.190 nan 0.000 0.461 193 A N -0.025 122.669 122.820 -0.209 0.000 1.902 193 A HA -0.223 4.098 4.320 0.001 0.000 0.217 193 A C 2.407 179.960 177.584 -0.052 0.000 1.181 193 A CA 2.496 54.441 52.037 -0.153 0.000 0.623 193 A CB -0.939 17.931 19.000 -0.217 0.000 0.818 193 A HN 0.489 nan 8.150 nan 0.000 0.443 194 T N 0.485 115.045 114.554 0.010 0.000 2.746 194 T HA -0.074 4.277 4.350 0.001 0.000 0.267 194 T C 1.806 176.531 174.700 0.042 0.000 1.039 194 T CA 1.351 63.524 62.100 0.121 0.000 1.142 194 T CB -0.356 68.734 68.868 0.371 0.000 0.866 194 T HN 0.362 nan 8.240 nan 0.000 0.444 195 L N 0.715 121.900 121.223 -0.063 0.000 2.017 195 L HA -0.119 4.221 4.340 0.001 0.000 0.208 195 L C 3.086 179.928 176.870 -0.046 0.000 1.073 195 L CA 1.371 56.162 54.840 -0.081 0.000 0.745 195 L CB -0.739 41.205 42.059 -0.191 0.000 0.894 195 L HN 0.260 nan 8.230 nan 0.000 0.432 196 A N -0.866 121.919 122.820 -0.058 0.000 1.940 196 A HA -0.294 4.026 4.320 0.001 0.000 0.219 196 A C 2.508 180.083 177.584 -0.015 0.000 1.176 196 A CA 1.872 53.886 52.037 -0.039 0.000 0.631 196 A CB -1.228 17.742 19.000 -0.049 0.000 0.814 196 A HN 0.640 nan 8.150 nan 0.000 0.446 197 c N -0.320 118.280 118.600 -0.001 0.000 2.462 197 c HA -0.048 4.523 4.570 0.001 0.000 0.278 197 c C 2.719 176.820 174.090 0.019 0.000 1.253 197 c CA 1.681 58.020 56.329 0.017 0.000 1.713 197 c CB -1.317 41.217 42.510 0.041 0.000 2.049 197 c HN 0.781 nan 8.230 nan 0.000 0.477 198 V N 0.099 120.028 119.914 0.024 0.000 3.129 198 V HA 0.139 4.260 4.120 0.001 0.000 0.259 198 V C 1.831 177.934 176.094 0.016 0.000 1.116 198 V CA 1.993 64.307 62.300 0.024 0.000 1.127 198 V CB -1.025 30.819 31.823 0.034 0.000 0.742 198 V HN 0.495 nan 8.190 nan 0.000 0.474 199 N N 0.584 119.289 118.700 0.008 0.000 2.446 199 N HA 0.068 4.809 4.740 0.001 0.000 0.179 199 N C 0.655 176.167 175.510 0.004 0.000 1.054 199 N CA 0.438 53.492 53.050 0.005 0.000 0.905 199 N CB -0.232 38.254 38.487 -0.002 0.000 0.973 199 N HN 0.642 nan 8.380 nan 0.000 0.448 200 K N 0.000 120.402 120.400 0.003 0.000 2.780 200 K HA 0.000 4.320 4.320 0.001 0.000 0.191 200 K CA 0.000 56.288 56.287 0.002 0.000 0.838 200 K CB 0.000 32.503 32.500 0.005 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543