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 1ieb_1_C DATA FIRST_RESID 1 DATA SEQUENCE IKEEHTIIQA EFYLLPDKRG EFMFDFDGDE IFHVDIEKSE TIWRLEEFAK DATA SEQUENCE FASFEAQGAL ANIAVDKANL DVMKERSNNT PDANVAPEVT VLSRSPVNLG DATA SEQUENCE EPNILIcFID KFSPPVVNVT WLRNGRPVTE GVSETVFLPR DDHLFRKFHY DATA SEQUENCE LTFLPSTDDF YDcEVDHWGL EEPLRKTWEF EE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.120 176.117 0.005 0.000 1.063 1 I CA 0.000 61.305 61.300 0.008 0.000 1.566 1 I CB 0.000 38.009 38.000 0.015 0.000 1.214 2 K N 1.325 121.724 120.400 -0.000 0.000 2.565 2 K HA 0.363 4.683 4.320 0.001 0.000 0.251 2 K C -1.679 174.904 176.600 -0.027 0.000 0.956 2 K CA -0.492 55.788 56.287 -0.011 0.000 0.809 2 K CB 2.206 34.692 32.500 -0.024 0.000 1.267 2 K HN 0.603 nan 8.250 nan 0.000 0.438 3 E N 3.308 123.500 120.200 -0.013 0.000 2.014 3 E HA 0.104 4.454 4.350 0.001 0.000 0.275 3 E C -1.096 175.379 176.600 -0.209 0.000 0.997 3 E CA -0.213 56.162 56.400 -0.042 0.000 0.804 3 E CB 1.515 31.316 29.700 0.168 0.000 1.090 3 E HN 0.532 nan 8.360 nan 0.000 0.401 4 E N 3.471 123.402 120.200 -0.447 0.000 2.146 4 E HA 0.201 4.551 4.350 0.001 0.000 0.282 4 E C -0.730 175.401 176.600 -0.781 0.000 0.989 4 E CA -0.361 55.794 56.400 -0.409 0.000 0.799 4 E CB 0.534 30.082 29.700 -0.255 0.000 1.088 4 E HN 0.396 nan 8.360 nan 0.000 0.397 5 H N 1.748 120.750 119.070 -0.115 0.000 2.990 5 H HA 0.432 4.988 4.556 0.001 0.000 0.343 5 H C -1.051 174.149 175.328 -0.213 0.000 1.270 5 H CA -0.807 55.094 56.048 -0.246 0.000 1.118 5 H CB 2.258 31.855 29.762 -0.275 0.000 1.861 5 H HN 0.392 nan 8.280 nan 0.000 0.544 6 T N 2.243 116.699 114.554 -0.163 0.000 3.143 6 T HA 0.415 4.766 4.350 0.001 0.000 0.312 6 T C 0.159 174.784 174.700 -0.125 0.000 0.986 6 T CA -0.561 61.471 62.100 -0.112 0.000 1.024 6 T CB 0.771 69.576 68.868 -0.105 0.000 1.030 6 T HN 0.283 nan 8.240 nan 0.000 0.448 7 I N 3.781 124.337 120.570 -0.022 0.000 2.392 7 I HA 0.554 4.725 4.170 0.001 0.000 0.295 7 I C -0.416 175.667 176.117 -0.056 0.000 0.985 7 I CA -0.987 60.347 61.300 0.057 0.000 1.221 7 I CB 1.488 39.599 38.000 0.185 0.000 1.366 7 I HN 0.490 nan 8.210 nan 0.000 0.467 8 I N 5.287 125.788 120.570 -0.114 0.000 2.498 8 I HA 0.258 4.429 4.170 0.001 0.000 0.290 8 I C -0.359 175.499 176.117 -0.432 0.000 1.032 8 I CA -0.563 60.607 61.300 -0.217 0.000 1.073 8 I CB 2.118 40.035 38.000 -0.139 0.000 1.251 8 I HN 0.570 nan 8.210 nan 0.000 0.426 9 Q N 5.133 124.586 119.800 -0.579 0.000 2.303 9 Q HA 0.710 5.050 4.340 0.001 0.000 0.257 9 Q C -1.112 174.575 176.000 -0.522 0.000 0.941 9 Q CA -0.600 54.686 55.803 -0.861 0.000 0.931 9 Q CB 1.622 29.804 28.738 -0.927 0.000 1.215 9 Q HN 0.791 nan 8.270 nan 0.000 0.437 10 A N 4.679 127.218 122.820 -0.469 0.000 2.331 10 A HA 0.616 4.937 4.320 0.001 0.000 0.320 10 A C -1.202 176.193 177.584 -0.314 0.000 1.138 10 A CA -0.584 51.298 52.037 -0.258 0.000 0.790 10 A CB 1.005 19.954 19.000 -0.085 0.000 1.206 10 A HN 0.856 nan 8.150 nan 0.000 0.470 11 E N 1.194 121.292 120.200 -0.170 0.000 2.372 11 E HA 0.739 5.089 4.350 0.001 0.000 0.279 11 E C -1.378 175.319 176.600 0.161 0.000 0.946 11 E CA -0.663 55.666 56.400 -0.118 0.000 0.769 11 E CB 1.768 31.333 29.700 -0.226 0.000 1.230 11 E HN 0.963 nan 8.360 nan 0.000 0.442 12 F N 0.065 120.079 119.950 0.108 0.000 2.789 12 F HA 0.747 5.275 4.527 0.001 0.000 0.319 12 F C -2.209 173.712 175.800 0.202 0.000 1.168 12 F CA -1.430 56.649 58.000 0.133 0.000 0.934 12 F CB 1.352 40.420 39.000 0.114 0.000 1.375 12 F HN 0.515 nan 8.300 nan 0.000 0.480 13 Y N 2.312 122.942 120.300 0.549 0.000 2.287 13 Y HA 0.622 5.173 4.550 0.001 0.000 0.325 13 Y C -2.101 173.945 175.900 0.243 0.000 1.139 13 Y CA -1.011 57.309 58.100 0.367 0.000 1.167 13 Y CB 1.313 39.890 38.460 0.196 0.000 1.158 13 Y HN 0.945 nan 8.280 nan 0.000 0.434 14 L N 6.250 127.292 121.223 -0.301 0.000 2.357 14 L HA 0.723 5.063 4.340 0.001 0.000 0.273 14 L C -1.572 175.072 176.870 -0.378 0.000 1.080 14 L CA -0.282 54.379 54.840 -0.297 0.000 0.803 14 L CB 1.063 42.977 42.059 -0.243 0.000 1.174 14 L HN 0.721 nan 8.230 nan 0.000 0.443 15 L N 5.362 126.489 121.223 -0.160 0.000 2.371 15 L HA 0.533 4.874 4.340 0.001 0.000 0.262 15 L C -1.444 175.372 176.870 -0.090 0.000 1.006 15 L CA -1.405 53.389 54.840 -0.077 0.000 0.818 15 L CB 2.366 44.447 42.059 0.036 0.000 1.354 15 L HN 0.547 nan 8.230 nan 0.000 0.415 16 P HA -0.082 nan 4.420 nan 0.000 0.223 16 P C 0.385 177.671 177.300 -0.023 0.000 1.151 16 P CA 0.751 63.825 63.100 -0.043 0.000 0.787 16 P CB 0.277 31.938 31.700 -0.066 0.000 0.788 17 D N 1.348 121.728 120.400 -0.033 0.000 2.280 17 D HA -0.164 4.477 4.640 0.001 0.000 0.206 17 D C 0.542 176.820 176.300 -0.037 0.000 0.988 17 D CA 0.937 54.935 54.000 -0.004 0.000 0.886 17 D CB -0.674 40.135 40.800 0.016 0.000 0.914 17 D HN 0.244 nan 8.370 nan 0.000 0.473 18 K N -0.313 120.018 120.400 -0.115 0.000 3.156 18 K HA -0.275 4.045 4.320 0.001 0.000 0.266 18 K C -0.568 175.938 176.600 -0.157 0.000 0.966 18 K CA 0.427 56.644 56.287 -0.117 0.000 0.719 18 K CB -1.527 31.037 32.500 0.107 0.000 1.333 18 K HN 0.460 nan 8.250 nan 0.000 0.468 19 R N -0.996 119.323 120.500 -0.301 0.000 2.451 19 R HA 0.573 4.913 4.340 0.001 0.000 0.307 19 R C 0.248 176.507 176.300 -0.069 0.000 0.965 19 R CA -0.614 55.437 56.100 -0.083 0.000 0.865 19 R CB 1.701 32.026 30.300 0.040 0.000 1.174 19 R HN 0.082 nan 8.270 nan 0.000 0.455 20 G N 1.120 109.953 108.800 0.056 0.000 2.537 20 G HA2 0.447 4.407 3.960 0.001 0.000 0.297 20 G HA3 0.447 4.407 3.960 0.001 0.000 0.297 20 G C -1.081 173.673 174.900 -0.244 0.000 1.310 20 G CA -0.566 44.589 45.100 0.091 0.000 1.027 20 G HN 0.700 nan 8.290 nan 0.000 0.505 21 E N -1.894 118.069 120.200 -0.395 0.000 2.422 21 E HA 0.464 4.814 4.350 0.001 0.000 0.289 21 E C -2.360 174.160 176.600 -0.133 0.000 0.985 21 E CA -0.692 55.426 56.400 -0.471 0.000 0.812 21 E CB 1.812 30.775 29.700 -1.227 0.000 1.226 21 E HN 0.301 nan 8.360 nan 0.000 0.419 22 F N 5.317 125.218 119.950 -0.080 0.000 2.581 22 F HA 0.711 5.239 4.527 0.001 0.000 0.311 22 F C -1.338 174.468 175.800 0.010 0.000 1.113 22 F CA -0.353 57.651 58.000 0.006 0.000 0.935 22 F CB 1.642 40.701 39.000 0.098 0.000 1.232 22 F HN 0.627 nan 8.300 nan 0.000 0.445 23 M N 3.663 123.208 119.600 -0.092 0.000 2.895 23 M HA 0.620 5.100 4.480 0.001 0.000 0.271 23 M C -2.450 173.726 176.300 -0.206 0.000 1.174 23 M CA -0.604 54.642 55.300 -0.090 0.000 0.816 23 M CB 2.352 34.951 32.600 -0.001 0.000 1.647 23 M HN 0.304 nan 8.290 nan 0.000 0.506 24 F N 0.860 120.390 119.950 -0.700 0.000 2.540 24 F HA 0.670 5.197 4.527 0.001 0.000 0.317 24 F C -0.646 175.012 175.800 -0.236 0.000 1.104 24 F CA -0.558 57.151 58.000 -0.486 0.000 0.913 24 F CB 1.710 40.362 39.000 -0.580 0.000 1.170 24 F HN 0.686 nan 8.300 nan 0.000 0.450 25 D N 2.295 122.719 120.400 0.040 0.000 2.269 25 D HA 0.328 4.968 4.640 0.001 0.000 0.244 25 D C -1.772 174.644 176.300 0.193 0.000 0.992 25 D CA -0.238 53.823 54.000 0.101 0.000 0.894 25 D CB 2.039 42.864 40.800 0.042 0.000 1.248 25 D HN 0.358 nan 8.370 nan 0.000 0.468 26 F N 2.213 122.191 119.950 0.047 0.000 2.539 26 F HA 0.195 4.722 4.527 0.001 0.000 0.328 26 F C -0.340 175.494 175.800 0.057 0.000 1.148 26 F CA -0.660 57.363 58.000 0.039 0.000 0.940 26 F CB 0.872 39.872 39.000 0.001 0.000 1.194 26 F HN 0.288 nan 8.300 nan 0.000 0.438 27 D N 4.196 124.398 120.400 -0.330 0.000 2.782 27 D HA -0.179 4.462 4.640 0.001 0.000 0.231 27 D C 1.199 177.492 176.300 -0.012 0.000 1.163 27 D CA 2.042 55.916 54.000 -0.210 0.000 0.680 27 D CB -1.128 39.508 40.800 -0.272 0.000 1.062 27 D HN 1.232 nan 8.370 nan 0.000 0.425 28 G N -1.328 107.492 108.800 0.035 0.000 2.195 28 G HA2 -0.217 3.744 3.960 0.001 0.000 0.224 28 G HA3 -0.217 3.744 3.960 0.001 0.000 0.224 28 G C -0.363 174.614 174.900 0.129 0.000 0.990 28 G CA 0.061 45.210 45.100 0.082 0.000 0.639 28 G HN 0.449 nan 8.290 nan 0.000 0.514 29 D N 0.661 121.157 120.400 0.160 0.000 2.362 29 D HA 0.370 5.010 4.640 0.001 0.000 0.247 29 D C -0.216 176.208 176.300 0.207 0.000 1.050 29 D CA -0.539 53.567 54.000 0.176 0.000 0.839 29 D CB 1.900 42.809 40.800 0.182 0.000 1.283 29 D HN 0.350 nan 8.370 nan 0.000 0.477 30 E N 1.968 122.290 120.200 0.203 0.000 2.417 30 E HA 0.023 4.373 4.350 0.001 0.000 0.261 30 E C 0.693 177.458 176.600 0.275 0.000 1.000 30 E CA -0.120 56.405 56.400 0.209 0.000 0.919 30 E CB 0.689 30.519 29.700 0.217 0.000 0.955 30 E HN 0.430 nan 8.360 nan 0.000 0.455 31 I N 5.008 125.715 120.570 0.229 0.000 2.296 31 I HA -0.001 4.169 4.170 0.001 0.000 0.242 31 I C 0.711 177.126 176.117 0.497 0.000 1.087 31 I CA 0.711 62.195 61.300 0.306 0.000 1.393 31 I CB -0.062 38.084 38.000 0.243 0.000 1.093 31 I HN 0.490 nan 8.210 nan 0.000 0.421 32 F N -0.601 119.425 119.950 0.127 0.000 3.122 32 F HA 0.526 5.053 4.527 0.001 0.000 0.325 32 F C -0.996 174.811 175.800 0.011 0.000 1.162 32 F CA -1.160 56.791 58.000 -0.081 0.000 0.876 32 F CB 0.940 39.539 39.000 -0.668 0.000 1.429 32 F HN 0.023 nan 8.300 nan 0.000 0.484 33 H N -0.801 118.379 119.070 0.184 0.000 3.037 33 H HA 0.678 5.235 4.556 0.001 0.000 0.336 33 H C -2.359 173.137 175.328 0.281 0.000 1.323 33 H CA -0.945 55.183 56.048 0.134 0.000 1.159 33 H CB 1.195 31.005 29.762 0.079 0.000 1.882 33 H HN 0.741 nan 8.280 nan 0.000 0.535 34 V N 1.600 121.697 119.914 0.305 0.000 2.532 34 V HA 0.085 4.206 4.120 0.001 0.000 0.295 34 V C 0.334 176.598 176.094 0.282 0.000 1.041 34 V CA -0.494 61.909 62.300 0.172 0.000 0.926 34 V CB 1.503 33.444 31.823 0.197 0.000 0.992 34 V HN 0.765 nan 8.190 nan 0.000 0.457 35 D N 3.884 124.374 120.400 0.150 0.000 2.352 35 D HA 0.118 4.759 4.640 0.001 0.000 0.245 35 D C 1.087 177.466 176.300 0.133 0.000 1.224 35 D CA -0.324 53.788 54.000 0.187 0.000 0.879 35 D CB 1.030 41.905 40.800 0.125 0.000 1.057 35 D HN 0.289 nan 8.370 nan 0.000 0.491 36 I N 3.338 123.995 120.570 0.146 0.000 2.264 36 I HA -0.227 3.944 4.170 0.001 0.000 0.248 36 I C 2.060 178.233 176.117 0.094 0.000 1.111 36 I CA 1.106 62.478 61.300 0.120 0.000 1.382 36 I CB -0.808 37.273 38.000 0.136 0.000 1.060 36 I HN 0.597 nan 8.210 nan 0.000 0.418 37 E N 1.447 121.702 120.200 0.092 0.000 2.014 37 E HA -0.207 4.144 4.350 0.001 0.000 0.190 37 E C 1.830 178.464 176.600 0.057 0.000 0.980 37 E CA 0.980 57.425 56.400 0.075 0.000 0.807 37 E CB 0.095 29.841 29.700 0.076 0.000 0.770 37 E HN 0.095 nan 8.360 nan 0.000 0.451 38 K N 0.733 121.167 120.400 0.057 0.000 2.515 38 K HA 0.034 4.355 4.320 0.001 0.000 0.196 38 K C 0.224 176.840 176.600 0.026 0.000 1.038 38 K CA 0.759 57.070 56.287 0.040 0.000 0.967 38 K CB -0.033 32.491 32.500 0.041 0.000 0.780 38 K HN 0.168 nan 8.250 nan 0.000 0.483 39 S N 1.311 117.030 115.700 0.032 0.000 3.484 39 S HA -0.220 4.250 4.470 0.001 0.000 0.384 39 S C -0.880 173.713 174.600 -0.011 0.000 0.932 39 S CA 0.932 59.139 58.200 0.012 0.000 1.293 39 S CB -1.487 61.712 63.200 -0.001 0.000 0.919 39 S HN 0.525 nan 8.310 nan 0.000 0.540 40 E N 0.395 120.591 120.200 -0.007 0.000 2.335 40 E HA 0.508 4.858 4.350 0.001 0.000 0.280 40 E C -0.691 175.859 176.600 -0.083 0.000 0.918 40 E CA -1.147 55.229 56.400 -0.040 0.000 0.765 40 E CB 1.006 30.692 29.700 -0.024 0.000 1.218 40 E HN 0.140 nan 8.360 nan 0.000 0.425 41 T N 3.249 117.715 114.554 -0.146 0.000 2.870 41 T HA 0.231 4.581 4.350 0.001 0.000 0.300 41 T C 0.029 174.505 174.700 -0.374 0.000 0.989 41 T CA -0.077 61.833 62.100 -0.317 0.000 1.139 41 T CB 0.054 68.614 68.868 -0.513 0.000 0.920 41 T HN 0.326 nan 8.240 nan 0.000 0.537 42 I N 3.331 123.611 120.570 -0.484 0.000 2.466 42 I HA 0.266 4.436 4.170 0.001 0.000 0.279 42 I C -0.511 175.456 176.117 -0.250 0.000 1.033 42 I CA -1.303 59.797 61.300 -0.332 0.000 1.123 42 I CB 0.520 38.309 38.000 -0.353 0.000 1.237 42 I HN 0.713 nan 8.210 nan 0.000 0.460 43 W N 4.709 126.053 121.300 0.073 0.000 2.190 43 W HA 0.261 4.922 4.660 0.001 0.000 0.330 43 W C 1.824 178.450 176.519 0.178 0.000 1.299 43 W CA -0.344 57.127 57.345 0.210 0.000 1.215 43 W CB 0.567 30.139 29.460 0.188 0.000 1.147 43 W HN 0.507 nan 8.180 nan 0.000 0.563 44 R N 1.782 122.590 120.500 0.514 0.000 2.091 44 R HA -0.027 4.314 4.340 0.001 0.000 0.238 44 R C -0.063 176.283 176.300 0.076 0.000 1.136 44 R CA 1.575 57.866 56.100 0.318 0.000 0.959 44 R CB -0.421 30.134 30.300 0.425 0.000 0.856 44 R HN 0.528 nan 8.270 nan 0.000 0.437 45 L N 0.163 121.255 121.223 -0.218 0.000 2.381 45 L HA 0.319 4.660 4.340 0.001 0.000 0.274 45 L C 0.464 177.055 176.870 -0.464 0.000 0.988 45 L CA -0.753 53.787 54.840 -0.499 0.000 0.824 45 L CB 2.009 43.525 42.059 -0.905 0.000 1.263 45 L HN -0.053 nan 8.230 nan 0.000 0.410 46 E N 1.667 121.743 120.200 -0.206 0.000 2.219 46 E HA -0.244 4.106 4.350 0.001 0.000 0.198 46 E C 1.761 178.236 176.600 -0.209 0.000 0.998 46 E CA 1.614 57.948 56.400 -0.110 0.000 0.818 46 E CB 0.186 29.848 29.700 -0.064 0.000 0.741 46 E HN 0.696 nan 8.360 nan 0.000 0.477 47 E N -0.515 119.514 120.200 -0.285 0.000 2.267 47 E HA -0.221 4.129 4.350 0.001 0.000 0.197 47 E C 1.282 177.839 176.600 -0.071 0.000 0.998 47 E CA 0.857 57.140 56.400 -0.195 0.000 0.830 47 E CB -0.424 29.195 29.700 -0.134 0.000 0.751 47 E HN 0.273 nan 8.360 nan 0.000 0.491 48 F N 1.898 121.761 119.950 -0.146 0.000 2.234 48 F HA 0.094 4.622 4.527 0.001 0.000 0.299 48 F C 2.740 178.041 175.800 -0.831 0.000 1.087 48 F CA 0.238 58.053 58.000 -0.310 0.000 1.340 48 F CB -1.189 37.667 39.000 -0.239 0.000 1.031 48 F HN 0.110 nan 8.300 nan 0.000 0.500 49 A N 1.036 123.380 122.820 -0.793 0.000 1.971 49 A HA -0.287 4.034 4.320 0.001 0.000 0.222 49 A C 2.198 179.469 177.584 -0.520 0.000 1.182 49 A CA 2.277 53.794 52.037 -0.867 0.000 0.649 49 A CB -0.992 17.782 19.000 -0.377 0.000 0.818 49 A HN 0.535 nan 8.150 nan 0.000 0.458 50 K N -2.476 117.661 120.400 -0.439 0.000 2.487 50 K HA 0.145 4.465 4.320 0.001 0.000 0.192 50 K C 0.369 176.609 176.600 -0.600 0.000 1.027 50 K CA 0.716 56.707 56.287 -0.494 0.000 1.054 50 K CB -0.154 32.004 32.500 -0.570 0.000 0.824 50 K HN 0.379 nan 8.250 nan 0.000 0.510 51 F N 0.497 120.284 119.950 -0.272 0.000 2.789 51 F HA 0.420 4.948 4.527 0.001 0.000 0.320 51 F C 0.609 176.277 175.800 -0.220 0.000 1.079 51 F CA -0.286 57.586 58.000 -0.214 0.000 1.205 51 F CB 1.298 40.184 39.000 -0.190 0.000 1.046 51 F HN 0.143 nan 8.300 nan 0.000 0.586 52 A N -0.441 122.292 122.820 -0.145 0.000 2.581 52 A HA 0.749 5.069 4.320 0.001 0.000 0.290 52 A C -1.021 176.540 177.584 -0.038 0.000 1.119 52 A CA -0.131 51.858 52.037 -0.081 0.000 0.670 52 A CB 0.937 19.922 19.000 -0.025 0.000 1.280 52 A HN 0.113 nan 8.150 nan 0.000 0.425 53 S N -0.518 115.268 115.700 0.143 0.000 2.536 53 S HA 0.742 5.212 4.470 0.001 0.000 0.271 53 S C -1.347 173.347 174.600 0.156 0.000 1.134 53 S CA -0.447 57.889 58.200 0.226 0.000 0.897 53 S CB 1.374 64.617 63.200 0.073 0.000 1.094 53 S HN 1.797 nan 8.310 nan 0.000 0.473 54 F N 2.241 122.098 119.950 -0.155 0.000 2.493 54 F HA 0.644 5.171 4.527 0.001 0.000 0.329 54 F C -0.281 175.362 175.800 -0.262 0.000 1.126 54 F CA -0.838 56.954 58.000 -0.346 0.000 0.937 54 F CB 1.858 40.344 39.000 -0.857 0.000 1.146 54 F HN 0.834 nan 8.300 nan 0.000 0.442 55 E N 5.225 124.837 120.200 -0.980 0.000 2.003 55 E HA 0.394 4.744 4.350 0.001 0.000 0.279 55 E C 0.769 176.794 176.600 -0.959 0.000 1.132 55 E CA 0.355 56.319 56.400 -0.725 0.000 0.888 55 E CB 0.983 30.403 29.700 -0.467 0.000 1.056 55 E HN 0.735 nan 8.360 nan 0.000 0.399 56 A N 4.936 127.434 122.820 -0.538 0.000 2.054 56 A HA -0.293 4.027 4.320 0.001 0.000 0.223 56 A C 1.778 179.219 177.584 -0.239 0.000 1.169 56 A CA 1.654 53.517 52.037 -0.290 0.000 0.655 56 A CB -0.516 18.406 19.000 -0.130 0.000 0.812 56 A HN 0.672 nan 8.150 nan 0.000 0.462 57 Q N -0.660 118.989 119.800 -0.252 0.000 2.135 57 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 57 Q C 2.249 178.163 176.000 -0.142 0.000 0.981 57 Q CA 1.565 57.275 55.803 -0.155 0.000 0.856 57 Q CB -1.265 27.396 28.738 -0.128 0.000 0.902 57 Q HN 0.674 nan 8.270 nan 0.000 0.425 58 G N 0.735 109.394 108.800 -0.235 0.000 2.469 58 G HA2 -0.248 3.712 3.960 0.001 0.000 0.219 58 G HA3 -0.248 3.712 3.960 0.001 0.000 0.219 58 G C 1.553 176.432 174.900 -0.034 0.000 1.150 58 G CA 1.559 46.600 45.100 -0.099 0.000 0.763 58 G HN 0.490 nan 8.290 nan 0.000 0.561 59 A N 0.557 123.279 122.820 -0.163 0.000 1.877 59 A HA 0.101 4.421 4.320 0.001 0.000 0.216 59 A C 2.451 180.032 177.584 -0.004 0.000 1.186 59 A CA 1.349 53.163 52.037 -0.372 0.000 0.620 59 A CB -0.528 18.143 19.000 -0.549 0.000 0.822 59 A HN 0.345 nan 8.150 nan 0.000 0.443 60 L N -0.736 120.485 121.223 -0.003 0.000 2.081 60 L HA -0.287 4.053 4.340 0.001 0.000 0.212 60 L C 3.036 179.939 176.870 0.055 0.000 1.080 60 L CA 1.188 56.052 54.840 0.040 0.000 0.754 60 L CB -0.444 41.623 42.059 0.013 0.000 0.893 60 L HN 0.493 nan 8.230 nan 0.000 0.433 61 A N -0.184 122.664 122.820 0.046 0.000 1.840 61 A HA -0.194 4.127 4.320 0.001 0.000 0.214 61 A C 2.017 179.661 177.584 0.100 0.000 1.198 61 A CA 1.748 53.821 52.037 0.059 0.000 0.608 61 A CB -0.629 18.399 19.000 0.048 0.000 0.839 61 A HN 0.372 nan 8.150 nan 0.000 0.443 62 N N 0.334 119.132 118.700 0.162 0.000 2.060 62 N HA -0.166 4.575 4.740 0.001 0.000 0.195 62 N C 1.497 177.120 175.510 0.189 0.000 1.028 62 N CA 1.739 54.921 53.050 0.219 0.000 0.861 62 N CB -0.369 38.359 38.487 0.402 0.000 1.029 62 N HN 0.403 nan 8.380 nan 0.000 0.428 63 I N 0.743 121.439 120.570 0.209 0.000 2.208 63 I HA -0.199 3.972 4.170 0.001 0.000 0.245 63 I C 2.217 178.373 176.117 0.064 0.000 1.097 63 I CA 0.918 62.326 61.300 0.180 0.000 1.363 63 I CB -1.664 36.462 38.000 0.209 0.000 1.051 63 I HN 0.069 nan 8.210 nan 0.000 0.413 64 A N 0.705 123.553 122.820 0.046 0.000 1.917 64 A HA -0.169 4.151 4.320 0.001 0.000 0.219 64 A C 2.533 180.098 177.584 -0.032 0.000 1.182 64 A CA 2.225 54.255 52.037 -0.012 0.000 0.633 64 A CB -0.916 18.090 19.000 0.010 0.000 0.819 64 A HN 0.284 nan 8.150 nan 0.000 0.448 65 V N 0.212 120.134 119.914 0.013 0.000 2.407 65 V HA -0.159 3.961 4.120 0.001 0.000 0.245 65 V C 2.004 178.100 176.094 0.003 0.000 1.041 65 V CA 1.819 64.126 62.300 0.011 0.000 1.040 65 V CB -0.808 31.040 31.823 0.040 0.000 0.671 65 V HN 0.455 nan 8.190 nan 0.000 0.455 66 D N 0.179 120.601 120.400 0.036 0.000 2.190 66 D HA -0.180 4.460 4.640 0.001 0.000 0.200 66 D C 2.160 178.446 176.300 -0.023 0.000 0.992 66 D CA 1.070 55.108 54.000 0.063 0.000 0.854 66 D CB -0.137 40.756 40.800 0.156 0.000 0.936 66 D HN 0.295 nan 8.370 nan 0.000 0.462 67 K N 0.634 120.905 120.400 -0.214 0.000 2.025 67 K HA -0.048 4.273 4.320 0.001 0.000 0.207 67 K C 1.984 178.455 176.600 -0.216 0.000 1.049 67 K CA 0.932 56.908 56.287 -0.519 0.000 0.933 67 K CB -0.091 32.026 32.500 -0.639 0.000 0.714 67 K HN 0.031 nan 8.250 nan 0.000 0.438 68 A N 2.169 124.918 122.820 -0.119 0.000 1.851 68 A HA -0.214 4.107 4.320 0.001 0.000 0.216 68 A C 1.805 179.375 177.584 -0.023 0.000 1.195 68 A CA 1.906 53.910 52.037 -0.056 0.000 0.622 68 A CB -0.710 18.271 19.000 -0.031 0.000 0.831 68 A HN 0.374 nan 8.150 nan 0.000 0.444 69 N N -0.059 118.638 118.700 -0.005 0.000 2.149 69 N HA -0.166 4.575 4.740 0.001 0.000 0.188 69 N C 1.546 177.073 175.510 0.028 0.000 1.019 69 N CA 1.513 54.573 53.050 0.016 0.000 0.857 69 N CB -0.708 37.797 38.487 0.030 0.000 0.997 69 N HN 0.456 nan 8.380 nan 0.000 0.426 70 L N 1.682 122.931 121.223 0.044 0.000 2.012 70 L HA -0.146 4.195 4.340 0.001 0.000 0.210 70 L C 1.430 178.331 176.870 0.052 0.000 1.073 70 L CA 1.874 56.760 54.840 0.077 0.000 0.748 70 L CB -0.608 41.551 42.059 0.166 0.000 0.891 70 L HN 0.011 nan 8.230 nan 0.000 0.431 71 D N -0.899 119.521 120.400 0.033 0.000 2.178 71 D HA -0.159 4.481 4.640 0.001 0.000 0.201 71 D C 2.306 178.615 176.300 0.015 0.000 0.980 71 D CA 1.490 55.504 54.000 0.024 0.000 0.842 71 D CB -0.099 40.707 40.800 0.010 0.000 0.948 71 D HN 0.315 nan 8.370 nan 0.000 0.472 72 V N 1.303 121.225 119.914 0.012 0.000 2.244 72 V HA -0.234 3.886 4.120 0.001 0.000 0.244 72 V C 2.506 178.606 176.094 0.010 0.000 1.042 72 V CA 1.208 63.513 62.300 0.009 0.000 1.006 72 V CB -0.298 31.530 31.823 0.009 0.000 0.641 72 V HN 0.165 nan 8.190 nan 0.000 0.446 73 M N -0.422 119.187 119.600 0.015 0.000 2.144 73 M HA -0.219 4.262 4.480 0.001 0.000 0.260 73 M C 2.099 178.404 176.300 0.009 0.000 1.067 73 M CA 1.687 56.994 55.300 0.012 0.000 1.095 73 M CB -1.312 31.299 32.600 0.019 0.000 1.365 73 M HN 0.295 nan 8.290 nan 0.000 0.406 74 K N -0.081 120.327 120.400 0.014 0.000 2.097 74 K HA -0.190 4.131 4.320 0.001 0.000 0.205 74 K C 2.017 178.618 176.600 0.002 0.000 1.050 74 K CA 1.422 57.714 56.287 0.008 0.000 0.938 74 K CB 0.031 32.541 32.500 0.016 0.000 0.718 74 K HN 0.354 nan 8.250 nan 0.000 0.442 75 E N 0.782 120.984 120.200 0.003 0.000 2.015 75 E HA -0.199 4.151 4.350 0.001 0.000 0.191 75 E C 2.025 178.624 176.600 -0.002 0.000 0.991 75 E CA 1.022 57.422 56.400 0.000 0.000 0.802 75 E CB -0.023 29.678 29.700 0.002 0.000 0.759 75 E HN 0.091 nan 8.360 nan 0.000 0.447 76 R N 0.115 120.614 120.500 -0.001 0.000 2.198 76 R HA -0.172 4.169 4.340 0.001 0.000 0.258 76 R C 1.335 177.631 176.300 -0.007 0.000 1.173 76 R CA 1.886 57.984 56.100 -0.003 0.000 0.991 76 R CB -0.284 30.014 30.300 -0.002 0.000 0.879 76 R HN 0.273 nan 8.270 nan 0.000 0.460 77 S N -0.746 114.949 115.700 -0.008 0.000 2.601 77 S HA 0.084 4.554 4.470 0.001 0.000 0.244 77 S C 0.229 174.821 174.600 -0.013 0.000 1.001 77 S CA -0.058 58.135 58.200 -0.011 0.000 0.984 77 S CB 0.124 63.316 63.200 -0.014 0.000 0.842 77 S HN 0.556 nan 8.310 nan 0.000 0.474 78 N N 2.664 121.358 118.700 -0.011 0.000 2.741 78 N HA -0.277 4.463 4.740 0.001 0.000 0.250 78 N C -0.451 175.050 175.510 -0.015 0.000 1.115 78 N CA 1.090 54.132 53.050 -0.012 0.000 0.724 78 N CB -2.024 36.455 38.487 -0.013 0.000 1.090 78 N HN 0.847 nan 8.380 nan 0.000 0.558 79 N N -1.829 116.862 118.700 -0.015 0.000 2.714 79 N HA -0.170 4.571 4.740 0.001 0.000 0.250 79 N C -0.978 174.516 175.510 -0.027 0.000 1.117 79 N CA 1.047 54.085 53.050 -0.019 0.000 0.719 79 N CB -1.260 37.216 38.487 -0.020 0.000 1.081 79 N HN 0.343 nan 8.380 nan 0.000 0.557 80 T N 2.485 117.023 114.554 -0.025 0.000 2.771 80 T HA 0.155 4.505 4.350 0.001 0.000 0.277 80 T C -1.678 173.001 174.700 -0.035 0.000 0.919 80 T CA -0.519 61.563 62.100 -0.029 0.000 1.163 80 T CB 0.412 69.264 68.868 -0.026 0.000 0.876 80 T HN 0.089 nan 8.240 nan 0.000 0.545 81 P HA 0.230 nan 4.420 nan 0.000 0.280 81 P C 0.075 177.345 177.300 -0.050 0.000 1.300 81 P CA -0.442 62.623 63.100 -0.057 0.000 0.785 81 P CB 0.745 32.398 31.700 -0.078 0.000 0.874 82 D N 2.024 122.399 120.400 -0.041 0.000 2.278 82 D HA 0.153 4.793 4.640 0.001 0.000 0.240 82 D C 0.411 176.694 176.300 -0.029 0.000 1.347 82 D CA 0.107 54.089 54.000 -0.030 0.000 0.945 82 D CB 0.849 41.637 40.800 -0.020 0.000 1.175 82 D HN 0.425 nan 8.370 nan 0.000 0.519 83 A N 0.513 123.326 122.820 -0.012 0.000 2.272 83 A HA 0.363 4.684 4.320 0.001 0.000 0.275 83 A C -0.287 177.308 177.584 0.018 0.000 1.096 83 A CA -0.406 51.629 52.037 -0.003 0.000 0.822 83 A CB 0.198 19.202 19.000 0.006 0.000 1.088 83 A HN 0.594 nan 8.150 nan 0.000 0.495 84 N N -0.466 118.251 118.700 0.028 0.000 2.437 84 N HA 0.435 5.175 4.740 0.001 0.000 0.259 84 N C -1.121 174.470 175.510 0.134 0.000 0.983 84 N CA -0.333 52.760 53.050 0.071 0.000 0.937 84 N CB 1.724 40.216 38.487 0.009 0.000 1.122 84 N HN 0.292 nan 8.380 nan 0.000 0.499 85 V N 1.906 121.940 119.914 0.201 0.000 2.427 85 V HA 0.394 4.514 4.120 0.001 0.000 0.268 85 V C 0.640 176.900 176.094 0.277 0.000 1.046 85 V CA -0.843 61.563 62.300 0.178 0.000 0.970 85 V CB 0.337 32.224 31.823 0.106 0.000 1.001 85 V HN 0.777 nan 8.190 nan 0.000 0.476 86 A N 9.305 132.246 122.820 0.202 0.000 2.477 86 A HA 0.518 4.839 4.320 0.001 0.000 0.246 86 A C -1.764 175.861 177.584 0.068 0.000 1.078 86 A CA -0.910 51.243 52.037 0.194 0.000 0.770 86 A CB -0.117 18.944 19.000 0.100 0.000 1.011 86 A HN 0.683 nan 8.150 nan 0.000 0.494 87 P HA 0.180 nan 4.420 nan 0.000 0.277 87 P C -0.697 176.518 177.300 -0.141 0.000 1.240 87 P CA -0.314 62.710 63.100 -0.127 0.000 0.798 87 P CB 0.945 32.381 31.700 -0.440 0.000 0.979 88 E N 1.244 121.346 120.200 -0.164 0.000 2.133 88 E HA 0.367 4.718 4.350 0.001 0.000 0.274 88 E C -1.101 175.354 176.600 -0.240 0.000 0.930 88 E CA -0.801 55.501 56.400 -0.163 0.000 0.770 88 E CB 1.176 30.790 29.700 -0.143 0.000 1.104 88 E HN 0.138 nan 8.360 nan 0.000 0.403 89 V N 3.470 123.261 119.914 -0.205 0.000 2.630 89 V HA 0.520 4.641 4.120 0.001 0.000 0.305 89 V C -0.212 175.803 176.094 -0.133 0.000 1.046 89 V CA -0.438 61.728 62.300 -0.224 0.000 0.934 89 V CB 2.066 33.747 31.823 -0.236 0.000 1.003 89 V HN 0.770 nan 8.190 nan 0.000 0.451 90 T N 2.526 117.022 114.554 -0.097 0.000 3.172 90 T HA 0.434 4.785 4.350 0.001 0.000 0.320 90 T C -0.889 173.847 174.700 0.061 0.000 1.085 90 T CA -0.438 61.669 62.100 0.011 0.000 1.052 90 T CB 1.668 70.575 68.868 0.065 0.000 1.107 90 T HN 0.372 nan 8.240 nan 0.000 0.458 91 V N 5.031 125.009 119.914 0.107 0.000 2.427 91 V HA 0.844 4.964 4.120 0.001 0.000 0.286 91 V C -0.069 176.142 176.094 0.194 0.000 1.034 91 V CA -0.779 61.615 62.300 0.156 0.000 0.893 91 V CB 0.822 32.787 31.823 0.237 0.000 0.982 91 V HN 0.840 nan 8.190 nan 0.000 0.452 92 L N 2.089 123.359 121.223 0.079 0.000 2.568 92 L HA 0.884 5.225 4.340 0.001 0.000 0.257 92 L C -0.067 176.732 176.870 -0.118 0.000 1.024 92 L CA -0.770 54.104 54.840 0.056 0.000 0.854 92 L CB 2.110 44.261 42.059 0.153 0.000 1.460 92 L HN 0.562 nan 8.230 nan 0.000 0.409 93 S N -0.220 115.435 115.700 -0.075 0.000 2.645 93 S HA 0.394 4.865 4.470 0.001 0.000 0.266 93 S C 0.561 175.187 174.600 0.044 0.000 1.258 93 S CA -0.594 57.564 58.200 -0.071 0.000 0.990 93 S CB 1.590 64.831 63.200 0.068 0.000 0.967 93 S HN 0.920 nan 8.310 nan 0.000 0.556 94 R N 0.035 120.567 120.500 0.053 0.000 2.265 94 R HA 0.136 4.476 4.340 0.001 0.000 0.194 94 R C -0.464 175.858 176.300 0.037 0.000 0.931 94 R CA 0.579 56.712 56.100 0.054 0.000 1.032 94 R CB -0.070 30.247 30.300 0.029 0.000 0.980 94 R HN 0.858 nan 8.270 nan 0.000 0.497 95 S N -0.263 115.464 115.700 0.045 0.000 2.552 95 S HA 0.387 4.858 4.470 0.001 0.000 0.272 95 S C -3.027 171.615 174.600 0.071 0.000 1.150 95 S CA -1.490 56.735 58.200 0.041 0.000 0.849 95 S CB 1.893 65.098 63.200 0.008 0.000 1.113 95 S HN -0.094 nan 8.310 nan 0.000 0.458 96 P HA 0.037 nan 4.420 nan 0.000 0.261 96 P C -0.842 176.537 177.300 0.132 0.000 1.158 96 P CA 0.039 63.204 63.100 0.108 0.000 0.758 96 P CB 0.200 31.949 31.700 0.081 0.000 0.763 97 V N 5.226 125.273 119.914 0.223 0.000 2.368 97 V HA 0.197 4.318 4.120 0.001 0.000 0.266 97 V C 0.347 176.654 176.094 0.355 0.000 1.045 97 V CA -0.111 62.373 62.300 0.306 0.000 0.899 97 V CB 0.456 32.620 31.823 0.570 0.000 1.006 97 V HN 0.483 nan 8.190 nan 0.000 0.470 98 N N 4.359 123.174 118.700 0.191 0.000 2.417 98 N HA 0.466 5.207 4.740 0.001 0.000 0.274 98 N C -0.396 175.128 175.510 0.023 0.000 0.987 98 N CA -0.558 52.577 53.050 0.141 0.000 0.912 98 N CB 2.072 40.596 38.487 0.062 0.000 1.177 98 N HN 0.551 nan 8.380 nan 0.000 0.490 99 L N 1.553 122.733 121.223 -0.071 0.000 2.700 99 L HA -0.026 4.314 4.340 0.001 0.000 0.276 99 L C 1.539 178.329 176.870 -0.134 0.000 1.200 99 L CA 0.772 55.465 54.840 -0.245 0.000 0.951 99 L CB -0.292 41.577 42.059 -0.317 0.000 1.226 99 L HN 0.935 nan 8.230 nan 0.000 0.489 100 G N 2.247 110.966 108.800 -0.136 0.000 2.176 100 G HA2 -0.258 3.703 3.960 0.001 0.000 0.253 100 G HA3 -0.258 3.703 3.960 0.001 0.000 0.253 100 G C 0.097 174.936 174.900 -0.102 0.000 0.979 100 G CA 0.275 45.313 45.100 -0.102 0.000 0.641 100 G HN 0.747 nan 8.290 nan 0.000 0.530 101 E N 1.475 121.605 120.200 -0.116 0.000 2.133 101 E HA 0.613 4.963 4.350 0.001 0.000 0.274 101 E C -2.341 174.143 176.600 -0.193 0.000 0.930 101 E CA -2.488 53.841 56.400 -0.118 0.000 0.770 101 E CB 1.998 31.650 29.700 -0.081 0.000 1.104 101 E HN 0.200 nan 8.360 nan 0.000 0.403 102 P HA -0.122 nan 4.420 nan 0.000 0.264 102 P C -0.883 176.226 177.300 -0.318 0.000 1.173 102 P CA 0.228 63.172 63.100 -0.261 0.000 0.761 102 P CB 0.617 32.216 31.700 -0.168 0.000 0.794 103 N N 1.812 120.212 118.700 -0.500 0.000 3.204 103 N HA 0.561 5.302 4.740 0.001 0.000 0.285 103 N C -1.402 173.952 175.510 -0.260 0.000 1.536 103 N CA -0.716 52.075 53.050 -0.431 0.000 0.832 103 N CB 1.574 39.677 38.487 -0.639 0.000 1.645 103 N HN 0.302 nan 8.380 nan 0.000 0.586 104 I N 1.489 122.071 120.570 0.020 0.000 2.569 104 I HA 0.342 4.512 4.170 0.001 0.000 0.290 104 I C -0.678 175.489 176.117 0.084 0.000 1.088 104 I CA -0.572 60.791 61.300 0.106 0.000 1.047 104 I CB 2.144 40.131 38.000 -0.021 0.000 1.237 104 I HN 0.314 nan 8.210 nan 0.000 0.421 105 L N 7.135 128.225 121.223 -0.222 0.000 2.281 105 L HA 0.466 4.806 4.340 0.001 0.000 0.285 105 L C -0.370 176.539 176.870 0.065 0.000 1.074 105 L CA -0.407 54.170 54.840 -0.438 0.000 0.817 105 L CB 0.818 42.253 42.059 -1.041 0.000 1.168 105 L HN 0.411 nan 8.230 nan 0.000 0.434 106 I N 3.200 123.893 120.570 0.206 0.000 2.315 106 I HA 0.148 4.318 4.170 0.001 0.000 0.291 106 I C -0.068 176.236 176.117 0.311 0.000 1.006 106 I CA -0.272 61.243 61.300 0.358 0.000 1.265 106 I CB 1.614 39.816 38.000 0.337 0.000 1.387 106 I HN 0.579 nan 8.210 nan 0.000 0.475 107 c N 8.125 126.894 118.600 0.281 0.000 2.225 107 c HA 0.386 4.956 4.570 0.001 0.000 0.323 107 c C -0.151 173.926 174.090 -0.021 0.000 1.164 107 c CA -0.604 55.715 56.329 -0.016 0.000 1.565 107 c CB -0.630 41.583 42.510 -0.496 0.000 2.124 107 c HN 0.612 nan 8.230 nan 0.000 0.461 108 F N 7.972 127.786 119.950 -0.225 0.000 2.377 108 F HA 0.549 5.077 4.527 0.001 0.000 0.360 108 F C -0.133 175.444 175.800 -0.371 0.000 1.147 108 F CA -1.494 56.260 58.000 -0.411 0.000 1.170 108 F CB 0.129 38.902 39.000 -0.379 0.000 1.339 108 F HN 0.457 nan 8.300 nan 0.000 0.552 109 I N 5.205 125.527 120.570 -0.413 0.000 2.396 109 I HA 0.177 4.348 4.170 0.001 0.000 0.289 109 I C -0.059 175.648 176.117 -0.684 0.000 1.056 109 I CA 0.194 61.163 61.300 -0.553 0.000 1.365 109 I CB 0.509 38.140 38.000 -0.615 0.000 1.407 109 I HN 0.415 nan 8.210 nan 0.000 0.509 110 D N 4.990 124.991 120.400 -0.664 0.000 2.601 110 D HA 0.428 5.068 4.640 0.001 0.000 0.230 110 D C -0.485 175.712 176.300 -0.172 0.000 1.106 110 D CA -0.673 52.954 54.000 -0.621 0.000 0.873 110 D CB 1.202 41.364 40.800 -1.063 0.000 1.515 110 D HN 0.414 nan 8.370 nan 0.000 0.468 111 K N 0.824 121.152 120.400 -0.119 0.000 3.129 111 K HA -0.199 4.122 4.320 0.001 0.000 0.273 111 K C -0.536 176.038 176.600 -0.043 0.000 1.123 111 K CA 0.779 56.999 56.287 -0.112 0.000 0.800 111 K CB -2.046 30.387 32.500 -0.112 0.000 1.238 111 K HN 0.398 nan 8.250 nan 0.000 0.492 112 F N -1.684 118.157 119.950 -0.181 0.000 2.631 112 F HA 0.846 5.373 4.527 0.001 0.000 0.350 112 F C -0.007 175.760 175.800 -0.055 0.000 1.080 112 F CA -1.213 56.671 58.000 -0.192 0.000 1.026 112 F CB 1.992 40.730 39.000 -0.438 0.000 1.347 112 F HN -0.110 nan 8.300 nan 0.000 0.501 113 S N 0.712 116.395 115.700 -0.029 0.000 2.678 113 S HA 0.444 4.915 4.470 0.001 0.000 0.290 113 S C -3.322 171.475 174.600 0.329 0.000 1.047 113 S CA -0.987 57.235 58.200 0.035 0.000 0.851 113 S CB 1.344 64.546 63.200 0.004 0.000 1.058 113 S HN 0.731 nan 8.310 nan 0.000 0.451 114 P HA 0.275 nan 4.420 nan 0.000 0.269 114 P C -2.656 174.559 177.300 -0.142 0.000 1.215 114 P CA -1.240 61.861 63.100 0.001 0.000 0.780 114 P CB -0.390 31.300 31.700 -0.016 0.000 0.898 115 P HA 0.004 nan 4.420 nan 0.000 0.238 115 P C -0.526 176.104 177.300 -1.117 0.000 1.679 115 P CA 0.433 62.590 63.100 -1.571 0.000 1.080 115 P CB -0.631 29.624 31.700 -2.409 0.000 1.961 116 V N 0.356 120.187 119.914 -0.139 0.000 2.775 116 V HA 0.573 4.693 4.120 0.001 0.000 0.295 116 V C -0.186 176.066 176.094 0.264 0.000 1.226 116 V CA -1.103 61.295 62.300 0.163 0.000 0.934 116 V CB 1.563 33.477 31.823 0.151 0.000 1.056 116 V HN 0.158 nan 8.190 nan 0.000 0.436 117 V N 0.717 120.745 119.914 0.191 0.000 3.165 117 V HA 0.816 4.937 4.120 0.001 0.000 0.309 117 V C -1.143 174.901 176.094 -0.083 0.000 1.267 117 V CA -0.807 61.468 62.300 -0.042 0.000 1.067 117 V CB 2.699 34.360 31.823 -0.270 0.000 1.082 117 V HN 0.826 nan 8.190 nan 0.000 0.451 118 N N 0.241 118.838 118.700 -0.170 0.000 2.519 118 N HA 0.668 5.409 4.740 0.001 0.000 0.286 118 N C -1.253 174.141 175.510 -0.192 0.000 1.079 118 N CA -0.128 52.840 53.050 -0.137 0.000 0.878 118 N CB 2.030 40.427 38.487 -0.151 0.000 1.375 118 N HN 0.656 nan 8.380 nan 0.000 0.514 119 V N 1.196 120.997 119.914 -0.188 0.000 2.581 119 V HA 0.666 4.786 4.120 0.001 0.000 0.303 119 V C 0.158 176.184 176.094 -0.113 0.000 1.041 119 V CA -0.300 61.823 62.300 -0.296 0.000 0.907 119 V CB 2.093 33.488 31.823 -0.713 0.000 0.994 119 V HN 0.569 nan 8.190 nan 0.000 0.442 120 T N 2.718 117.183 114.554 -0.148 0.000 3.071 120 T HA 0.371 4.721 4.350 0.001 0.000 0.311 120 T C -1.089 173.615 174.700 0.006 0.000 1.042 120 T CA -0.393 61.702 62.100 -0.007 0.000 1.028 120 T CB 0.861 69.737 68.868 0.014 0.000 1.068 120 T HN 0.577 nan 8.240 nan 0.000 0.451 121 W N 2.927 124.274 121.300 0.078 0.000 2.303 121 W HA 0.693 5.354 4.660 0.001 0.000 0.334 121 W C -0.370 176.213 176.519 0.107 0.000 1.197 121 W CA -0.827 56.577 57.345 0.099 0.000 1.262 121 W CB 0.792 30.318 29.460 0.111 0.000 1.153 121 W HN 0.339 nan 8.180 nan 0.000 0.596 122 L N 3.287 124.804 121.223 0.490 0.000 2.441 122 L HA 0.428 4.768 4.340 0.001 0.000 0.270 122 L C -0.235 176.797 176.870 0.271 0.000 0.973 122 L CA -0.970 54.054 54.840 0.308 0.000 0.842 122 L CB 1.666 43.877 42.059 0.253 0.000 1.239 122 L HN 0.349 nan 8.230 nan 0.000 0.406 123 R N 3.835 124.394 120.500 0.099 0.000 2.229 123 R HA 0.291 4.632 4.340 0.001 0.000 0.332 123 R C -0.104 175.951 176.300 -0.409 0.000 0.989 123 R CA -0.319 55.661 56.100 -0.200 0.000 0.842 123 R CB 0.453 30.732 30.300 -0.037 0.000 1.119 123 R HN 0.675 nan 8.270 nan 0.000 0.456 124 N N 3.366 121.506 118.700 -0.934 0.000 2.721 124 N HA -0.221 4.519 4.740 0.001 0.000 0.249 124 N C 0.608 175.792 175.510 -0.543 0.000 1.072 124 N CA 1.681 53.822 53.050 -1.515 0.000 0.710 124 N CB -1.017 36.885 38.487 -0.975 0.000 0.993 124 N HN 1.078 nan 8.380 nan 0.000 0.547 125 G N -1.599 107.206 108.800 0.007 0.000 2.258 125 G HA2 -0.332 3.628 3.960 0.001 0.000 0.233 125 G HA3 -0.332 3.628 3.960 0.001 0.000 0.233 125 G C 0.129 175.090 174.900 0.102 0.000 1.006 125 G CA 0.395 45.627 45.100 0.220 0.000 0.620 125 G HN 0.540 nan 8.290 nan 0.000 0.511 126 R N 1.011 121.529 120.500 0.029 0.000 2.536 126 R HA 0.523 4.863 4.340 0.001 0.000 0.279 126 R C -2.787 173.558 176.300 0.075 0.000 1.001 126 R CA -1.881 54.244 56.100 0.042 0.000 1.027 126 R CB 0.938 31.245 30.300 0.012 0.000 1.096 126 R HN 0.106 nan 8.270 nan 0.000 0.502 127 P HA 0.066 nan 4.420 nan 0.000 0.271 127 P C -0.797 176.571 177.300 0.114 0.000 1.218 127 P CA -0.247 62.922 63.100 0.116 0.000 0.780 127 P CB 0.703 32.457 31.700 0.090 0.000 0.901 128 V N 2.317 122.328 119.914 0.161 0.000 2.417 128 V HA 0.277 4.398 4.120 0.001 0.000 0.291 128 V C 1.050 177.220 176.094 0.126 0.000 1.024 128 V CA -0.078 62.298 62.300 0.127 0.000 0.861 128 V CB 1.273 33.172 31.823 0.128 0.000 0.985 128 V HN 0.701 nan 8.190 nan 0.000 0.436 129 T N 0.150 114.754 114.554 0.084 0.000 2.978 129 T HA 0.209 4.560 4.350 0.001 0.000 0.248 129 T C 0.357 175.090 174.700 0.055 0.000 1.018 129 T CA -0.185 61.961 62.100 0.077 0.000 1.026 129 T CB 0.210 69.115 68.868 0.061 0.000 1.032 129 T HN 0.710 nan 8.240 nan 0.000 0.485 130 E N 1.545 121.768 120.200 0.038 0.000 2.191 130 E HA 0.525 4.876 4.350 0.001 0.000 0.278 130 E C 0.453 177.055 176.600 0.004 0.000 0.972 130 E CA -0.915 55.498 56.400 0.020 0.000 0.804 130 E CB 1.313 31.022 29.700 0.014 0.000 1.110 130 E HN 0.325 nan 8.360 nan 0.000 0.394 131 G N 1.358 110.155 108.800 -0.005 0.000 2.149 131 G HA2 -0.241 3.720 3.960 0.001 0.000 0.235 131 G HA3 -0.241 3.720 3.960 0.001 0.000 0.235 131 G C 0.015 174.891 174.900 -0.040 0.000 1.018 131 G CA 0.186 45.269 45.100 -0.028 0.000 0.728 131 G HN 0.797 nan 8.290 nan 0.000 0.508 132 V N -2.333 117.583 119.914 0.003 0.000 2.604 132 V HA 0.998 5.118 4.120 0.001 0.000 0.305 132 V C -0.019 176.122 176.094 0.078 0.000 1.043 132 V CA -0.161 62.167 62.300 0.047 0.000 0.888 132 V CB 1.922 33.820 31.823 0.125 0.000 0.995 132 V HN 1.295 nan 8.190 nan 0.000 0.429 133 S N 2.578 118.358 115.700 0.133 0.000 2.556 133 S HA 0.844 5.315 4.470 0.001 0.000 0.271 133 S C -0.955 173.700 174.600 0.091 0.000 1.135 133 S CA -0.784 57.480 58.200 0.107 0.000 0.858 133 S CB 1.993 65.259 63.200 0.110 0.000 1.114 133 S HN 1.267 nan 8.310 nan 0.000 0.468 134 E N -0.441 119.718 120.200 -0.069 0.000 2.393 134 E HA 0.693 5.044 4.350 0.001 0.000 0.273 134 E C -0.798 175.791 176.600 -0.019 0.000 0.918 134 E CA -1.076 55.159 56.400 -0.274 0.000 0.773 134 E CB 1.689 30.830 29.700 -0.932 0.000 1.275 134 E HN 0.661 nan 8.360 nan 0.000 0.451 135 T N -1.030 113.553 114.554 0.048 0.000 2.927 135 T HA 0.525 4.875 4.350 0.001 0.000 0.281 135 T C 0.951 175.612 174.700 -0.064 0.000 0.998 135 T CA -0.387 61.772 62.100 0.098 0.000 1.019 135 T CB 1.070 70.084 68.868 0.243 0.000 1.061 135 T HN 0.519 nan 8.240 nan 0.000 0.518 136 V N -0.636 119.212 119.914 -0.110 0.000 3.923 136 V HA 0.413 4.533 4.120 0.001 0.000 0.264 136 V C 0.271 176.199 176.094 -0.278 0.000 0.897 136 V CA -0.781 61.349 62.300 -0.283 0.000 0.882 136 V CB -0.686 30.908 31.823 -0.382 0.000 1.206 136 V HN 0.752 nan 8.190 nan 0.000 0.396 137 F N 1.378 121.378 119.950 0.083 0.000 2.390 137 F HA 0.531 5.059 4.527 0.001 0.000 0.361 137 F C 0.268 176.237 175.800 0.281 0.000 1.124 137 F CA -0.344 57.765 58.000 0.182 0.000 1.149 137 F CB 0.154 39.195 39.000 0.069 0.000 1.160 137 F HN 0.191 nan 8.300 nan 0.000 0.501 138 L N 6.786 128.279 121.223 0.450 0.000 2.331 138 L HA 0.331 4.672 4.340 0.001 0.000 0.278 138 L C -1.947 175.136 176.870 0.355 0.000 1.106 138 L CA -1.968 53.096 54.840 0.374 0.000 0.824 138 L CB 0.738 43.014 42.059 0.361 0.000 1.142 138 L HN 0.330 nan 8.230 nan 0.000 0.443 139 P HA 0.233 nan 4.420 nan 0.000 0.274 139 P C -0.837 176.458 177.300 -0.009 0.000 1.231 139 P CA -0.350 62.771 63.100 0.036 0.000 0.790 139 P CB 1.372 33.078 31.700 0.010 0.000 0.951 140 R N 0.505 120.922 120.500 -0.139 0.000 2.893 140 R HA 0.251 4.591 4.340 0.001 0.000 0.245 140 R C 1.161 177.400 176.300 -0.102 0.000 1.192 140 R CA -0.730 55.312 56.100 -0.097 0.000 1.077 140 R CB 0.339 30.534 30.300 -0.175 0.000 1.253 140 R HN 0.329 nan 8.270 nan 0.000 0.505 141 D N 0.663 121.022 120.400 -0.069 0.000 2.144 141 D HA -0.124 4.517 4.640 0.001 0.000 0.200 141 D C 0.517 176.773 176.300 -0.073 0.000 0.978 141 D CA 1.559 55.524 54.000 -0.058 0.000 0.833 141 D CB -0.163 40.616 40.800 -0.034 0.000 0.961 141 D HN 0.498 nan 8.370 nan 0.000 0.470 142 D N -1.056 119.290 120.400 -0.090 0.000 2.197 142 D HA -0.033 4.608 4.640 0.001 0.000 0.290 142 D C 1.325 177.556 176.300 -0.115 0.000 1.145 142 D CA 0.410 54.381 54.000 -0.047 0.000 1.061 142 D CB -0.658 40.167 40.800 0.041 0.000 1.151 142 D HN 0.356 nan 8.370 nan 0.000 0.504 143 H N -2.255 116.677 119.070 -0.230 0.000 2.586 143 H HA 0.428 4.984 4.556 0.001 0.000 0.273 143 H C 0.275 175.317 175.328 -0.477 0.000 0.997 143 H CA -0.630 55.238 56.048 -0.299 0.000 1.177 143 H CB -0.193 29.453 29.762 -0.194 0.000 1.471 143 H HN 0.026 nan 8.280 nan 0.000 0.538 144 L N 0.587 121.257 121.223 -0.921 0.000 2.431 144 L HA 0.360 4.701 4.340 0.001 0.000 0.260 144 L C -0.692 175.648 176.870 -0.883 0.000 1.098 144 L CA -1.033 53.309 54.840 -0.829 0.000 0.800 144 L CB 0.837 42.521 42.059 -0.624 0.000 1.210 144 L HN 0.097 nan 8.230 nan 0.000 0.465 145 F N -0.359 119.242 119.950 -0.582 0.000 2.556 145 F HA 0.680 5.207 4.527 0.001 0.000 0.327 145 F C -0.058 175.486 175.800 -0.426 0.000 1.059 145 F CA -0.803 56.894 58.000 -0.506 0.000 0.953 145 F CB 1.587 40.189 39.000 -0.664 0.000 1.227 145 F HN 0.340 nan 8.300 nan 0.000 0.478 146 R N 1.026 121.646 120.500 0.200 0.000 2.725 146 R HA 0.782 5.122 4.340 0.001 0.000 0.277 146 R C -1.751 174.818 176.300 0.449 0.000 0.987 146 R CA -1.184 55.079 56.100 0.271 0.000 0.901 146 R CB 2.682 33.101 30.300 0.199 0.000 1.207 146 R HN 0.678 nan 8.270 nan 0.000 0.463 147 K N 2.372 122.981 120.400 0.348 0.000 2.498 147 K HA 0.430 4.751 4.320 0.001 0.000 0.254 147 K C -1.766 174.904 176.600 0.118 0.000 0.933 147 K CA -0.661 55.770 56.287 0.241 0.000 0.806 147 K CB 1.750 34.333 32.500 0.138 0.000 1.301 147 K HN 0.462 nan 8.250 nan 0.000 0.432 148 F N 1.884 121.929 119.950 0.158 0.000 2.480 148 F HA 0.432 4.960 4.527 0.001 0.000 0.329 148 F C -0.060 175.691 175.800 -0.081 0.000 1.091 148 F CA -0.364 57.599 58.000 -0.061 0.000 0.972 148 F CB 1.547 40.318 39.000 -0.382 0.000 1.150 148 F HN 0.526 nan 8.300 nan 0.000 0.467 149 H N 1.092 120.007 119.070 -0.259 0.000 2.768 149 H HA 0.579 5.135 4.556 0.001 0.000 0.371 149 H C -1.485 173.869 175.328 0.044 0.000 1.151 149 H CA -1.207 54.794 56.048 -0.078 0.000 1.165 149 H CB 1.549 31.288 29.762 -0.040 0.000 1.722 149 H HN 0.428 nan 8.280 nan 0.000 0.543 150 Y N 1.183 121.783 120.300 0.500 0.000 2.524 150 Y HA 0.501 5.051 4.550 0.001 0.000 0.347 150 Y C -1.179 174.725 175.900 0.007 0.000 1.005 150 Y CA -1.111 57.172 58.100 0.304 0.000 1.025 150 Y CB 1.980 40.508 38.460 0.114 0.000 1.275 150 Y HN 0.413 nan 8.280 nan 0.000 0.460 151 L N 1.713 122.760 121.223 -0.292 0.000 2.438 151 L HA 0.644 4.985 4.340 0.001 0.000 0.270 151 L C -0.705 175.947 176.870 -0.363 0.000 0.972 151 L CA -0.233 54.211 54.840 -0.660 0.000 0.831 151 L CB 2.098 43.127 42.059 -1.717 0.000 1.273 151 L HN 0.698 nan 8.230 nan 0.000 0.405 152 T N 5.819 120.262 114.554 -0.184 0.000 2.814 152 T HA 0.519 4.870 4.350 0.001 0.000 0.297 152 T C -0.545 174.158 174.700 0.005 0.000 0.956 152 T CA 0.334 62.390 62.100 -0.073 0.000 1.123 152 T CB -0.138 68.687 68.868 -0.072 0.000 0.902 152 T HN 0.440 nan 8.240 nan 0.000 0.528 153 F N 1.868 121.660 119.950 -0.264 0.000 2.626 153 F HA 0.769 5.296 4.527 0.001 0.000 0.311 153 F C -1.837 173.899 175.800 -0.107 0.000 1.088 153 F CA -2.123 55.745 58.000 -0.219 0.000 0.949 153 F CB 1.049 39.744 39.000 -0.508 0.000 1.322 153 F HN 0.309 nan 8.300 nan 0.000 0.461 154 L N 4.074 125.277 121.223 -0.032 0.000 2.277 154 L HA 0.594 4.935 4.340 0.001 0.000 0.284 154 L C -2.398 174.441 176.870 -0.051 0.000 1.028 154 L CA -2.062 52.690 54.840 -0.147 0.000 0.835 154 L CB 1.157 43.190 42.059 -0.042 0.000 1.215 154 L HN 0.419 nan 8.230 nan 0.000 0.425 155 P HA -0.068 nan 4.420 nan 0.000 0.197 155 P C -0.651 176.622 177.300 -0.044 0.000 1.121 155 P CA 0.528 63.617 63.100 -0.018 0.000 1.318 155 P CB -0.204 31.425 31.700 -0.119 0.000 1.634 156 S N 1.325 117.088 115.700 0.105 0.000 2.617 156 S HA 0.306 4.777 4.470 0.001 0.000 0.283 156 S C 1.480 176.073 174.600 -0.011 0.000 1.189 156 S CA -0.274 57.938 58.200 0.021 0.000 1.036 156 S CB 0.752 64.006 63.200 0.090 0.000 1.014 156 S HN 0.316 nan 8.310 nan 0.000 0.522 157 T N 0.326 114.835 114.554 -0.074 0.000 3.014 157 T HA 0.010 4.360 4.350 0.001 0.000 0.263 157 T C 1.277 176.015 174.700 0.064 0.000 1.078 157 T CA 0.927 63.009 62.100 -0.030 0.000 1.135 157 T CB -0.335 68.503 68.868 -0.050 0.000 0.895 157 T HN 0.768 nan 8.240 nan 0.000 0.480 158 D N 1.444 121.871 120.400 0.045 0.000 2.323 158 D HA -0.039 4.601 4.640 0.001 0.000 0.209 158 D C -0.374 175.951 176.300 0.040 0.000 0.973 158 D CA 0.319 54.345 54.000 0.044 0.000 0.874 158 D CB 0.108 40.914 40.800 0.010 0.000 0.930 158 D HN 0.261 nan 8.370 nan 0.000 0.521 159 D N -0.267 120.163 120.400 0.051 0.000 2.388 159 D HA 0.351 4.992 4.640 0.001 0.000 0.254 159 D C -0.111 176.219 176.300 0.050 0.000 1.111 159 D CA -0.163 53.791 54.000 -0.075 0.000 0.993 159 D CB 0.856 41.588 40.800 -0.112 0.000 1.118 159 D HN 0.120 nan 8.370 nan 0.000 0.502 160 F N -1.335 118.458 119.950 -0.262 0.000 2.641 160 F HA 0.619 5.147 4.527 0.001 0.000 0.308 160 F C -1.982 173.599 175.800 -0.365 0.000 1.105 160 F CA -1.257 56.670 58.000 -0.122 0.000 0.964 160 F CB 0.569 39.549 39.000 -0.033 0.000 1.294 160 F HN 0.166 nan 8.300 nan 0.000 0.442 161 Y N 0.290 120.925 120.300 0.559 0.000 2.576 161 Y HA 0.691 5.241 4.550 0.001 0.000 0.346 161 Y C -1.122 175.061 175.900 0.471 0.000 1.018 161 Y CA -1.017 57.356 58.100 0.456 0.000 1.050 161 Y CB 2.357 40.998 38.460 0.303 0.000 1.280 161 Y HN 0.672 nan 8.280 nan 0.000 0.474 162 D N -0.107 120.645 120.400 0.587 0.000 2.857 162 D HA 0.437 5.077 4.640 0.001 0.000 0.227 162 D C -1.730 174.719 176.300 0.249 0.000 1.192 162 D CA -0.294 53.922 54.000 0.361 0.000 0.857 162 D CB 1.958 42.904 40.800 0.244 0.000 1.645 162 D HN 0.590 nan 8.370 nan 0.000 0.482 163 c N 2.178 120.758 118.600 -0.032 0.000 2.322 163 c HA 0.564 5.135 4.570 0.001 0.000 0.324 163 c C -0.481 173.458 174.090 -0.252 0.000 1.284 163 c CA -0.383 55.709 56.329 -0.395 0.000 1.606 163 c CB 0.202 42.291 42.510 -0.702 0.000 2.251 163 c HN 0.655 nan 8.230 nan 0.000 0.502 164 E N 3.701 123.752 120.200 -0.247 0.000 2.073 164 E HA 0.544 4.895 4.350 0.001 0.000 0.269 164 E C -1.127 175.327 176.600 -0.244 0.000 0.917 164 E CA -0.216 56.077 56.400 -0.179 0.000 0.757 164 E CB 0.897 30.535 29.700 -0.103 0.000 1.111 164 E HN 0.566 nan 8.360 nan 0.000 0.410 165 V N 4.495 124.261 119.914 -0.247 0.000 2.334 165 V HA 0.331 4.452 4.120 0.001 0.000 0.281 165 V C -0.357 175.605 176.094 -0.219 0.000 1.016 165 V CA -0.929 61.198 62.300 -0.288 0.000 0.832 165 V CB 1.268 32.880 31.823 -0.352 0.000 0.999 165 V HN 0.664 nan 8.190 nan 0.000 0.439 166 D N 2.854 123.127 120.400 -0.212 0.000 2.198 166 D HA 0.637 5.278 4.640 0.001 0.000 0.247 166 D C -0.883 175.316 176.300 -0.170 0.000 1.010 166 D CA -0.132 53.758 54.000 -0.184 0.000 0.880 166 D CB 1.584 42.263 40.800 -0.201 0.000 1.209 166 D HN 0.742 nan 8.370 nan 0.000 0.451 167 H N 1.296 120.197 119.070 -0.283 0.000 3.112 167 H HA 0.178 4.735 4.556 0.001 0.000 0.347 167 H C -0.448 174.787 175.328 -0.154 0.000 1.188 167 H CA -0.927 54.964 56.048 -0.262 0.000 1.240 167 H CB 0.288 29.941 29.762 -0.180 0.000 1.920 167 H HN 0.582 nan 8.280 nan 0.000 0.535 168 W N 2.635 123.582 121.300 -0.589 0.000 2.462 168 W HA -0.041 4.620 4.660 0.001 0.000 0.261 168 W C 1.539 177.823 176.519 -0.391 0.000 1.210 168 W CA 0.885 57.961 57.345 -0.448 0.000 1.175 168 W CB 0.323 29.551 29.460 -0.387 0.000 1.137 168 W HN 0.754 nan 8.180 nan 0.000 0.599 169 G N -0.818 107.838 108.800 -0.240 0.000 3.519 169 G HA2 0.304 4.265 3.960 0.001 0.000 0.269 169 G HA3 0.304 4.265 3.960 0.001 0.000 0.269 169 G C -0.306 174.628 174.900 0.057 0.000 1.028 169 G CA -0.457 44.642 45.100 -0.002 0.000 0.809 169 G HN -0.020 nan 8.290 nan 0.000 0.521 170 L N 0.480 121.718 121.223 0.026 0.000 2.307 170 L HA 0.413 4.753 4.340 0.001 0.000 0.284 170 L C 1.311 178.181 176.870 0.000 0.000 1.023 170 L CA -0.715 54.135 54.840 0.017 0.000 0.810 170 L CB 2.271 44.329 42.059 -0.002 0.000 1.231 170 L HN 0.049 nan 8.230 nan 0.000 0.423 171 E N 2.269 122.469 120.200 0.000 0.000 2.015 171 E HA -0.122 4.229 4.350 0.001 0.000 0.191 171 E C -0.076 176.516 176.600 -0.013 0.000 0.991 171 E CA 1.268 57.667 56.400 -0.001 0.000 0.802 171 E CB 0.348 30.046 29.700 -0.003 0.000 0.759 171 E HN 0.635 nan 8.360 nan 0.000 0.447 172 E N -0.316 119.870 120.200 -0.023 0.000 2.248 172 E HA 0.433 4.783 4.350 0.001 0.000 0.267 172 E C -2.592 173.978 176.600 -0.050 0.000 0.877 172 E CA -2.591 53.788 56.400 -0.034 0.000 0.759 172 E CB 1.710 31.393 29.700 -0.029 0.000 1.182 172 E HN -0.166 nan 8.360 nan 0.000 0.418 173 P HA -0.092 nan 4.420 nan 0.000 0.263 173 P C -0.721 176.530 177.300 -0.083 0.000 1.175 173 P CA -0.294 62.753 63.100 -0.088 0.000 0.761 173 P CB 0.241 31.883 31.700 -0.096 0.000 0.794 174 L N 4.123 125.286 121.223 -0.101 0.000 2.349 174 L HA 0.336 4.676 4.340 0.001 0.000 0.275 174 L C 0.244 177.050 176.870 -0.107 0.000 1.115 174 L CA 0.032 54.813 54.840 -0.097 0.000 0.820 174 L CB 0.074 42.066 42.059 -0.111 0.000 1.135 174 L HN 0.313 nan 8.230 nan 0.000 0.445 175 R N 4.512 124.965 120.500 -0.079 0.000 2.415 175 R HA 0.312 4.653 4.340 0.001 0.000 0.292 175 R C -1.009 175.265 176.300 -0.044 0.000 1.295 175 R CA -0.648 55.411 56.100 -0.068 0.000 1.137 175 R CB 0.519 30.793 30.300 -0.044 0.000 1.135 175 R HN 0.518 nan 8.270 nan 0.000 0.560 176 K N 2.101 122.471 120.400 -0.051 0.000 2.276 176 K HA 0.130 4.450 4.320 0.001 0.000 0.283 176 K C 0.017 176.653 176.600 0.061 0.000 1.044 176 K CA -0.055 56.229 56.287 -0.005 0.000 0.944 176 K CB 1.869 34.361 32.500 -0.014 0.000 1.012 176 K HN 0.455 nan 8.250 nan 0.000 0.472 177 T N 1.593 116.201 114.554 0.090 0.000 2.936 177 T HA 0.579 4.929 4.350 0.001 0.000 0.282 177 T C -1.447 173.408 174.700 0.258 0.000 1.003 177 T CA -0.554 61.645 62.100 0.165 0.000 1.005 177 T CB 0.630 69.536 68.868 0.062 0.000 1.097 177 T HN 0.592 nan 8.240 nan 0.000 0.532 178 W N 2.124 123.528 121.300 0.173 0.000 3.372 178 W HA 0.541 5.201 4.660 0.001 0.000 0.315 178 W C -1.862 174.813 176.519 0.260 0.000 1.223 178 W CA -0.547 56.904 57.345 0.177 0.000 1.202 178 W CB 1.092 30.653 29.460 0.168 0.000 1.367 178 W HN 0.895 nan 8.180 nan 0.000 0.531 179 E N 4.748 124.572 120.200 -0.627 0.000 2.422 179 E HA 0.235 4.585 4.350 0.001 0.000 0.289 179 E C -1.578 174.572 176.600 -0.749 0.000 0.985 179 E CA -1.082 55.112 56.400 -0.343 0.000 0.812 179 E CB 1.179 30.906 29.700 0.044 0.000 1.226 179 E HN 0.322 nan 8.360 nan 0.000 0.419 180 F N 1.947 121.617 119.950 -0.467 0.000 2.635 180 F HA 0.250 4.777 4.527 0.001 0.000 0.379 180 F C 0.247 175.951 175.800 -0.161 0.000 1.094 180 F CA 1.898 59.771 58.000 -0.212 0.000 1.300 180 F CB 0.439 39.516 39.000 0.128 0.000 1.035 180 F HN 0.727 nan 8.300 nan 0.000 0.581 181 E N 3.277 122.957 120.200 -0.866 0.000 2.246 181 E HA 0.748 5.099 4.350 0.001 0.000 0.266 181 E C -0.502 175.693 176.600 -0.675 0.000 0.880 181 E CA -0.006 56.081 56.400 -0.522 0.000 0.762 181 E CB 1.173 30.659 29.700 -0.357 0.000 1.180 181 E HN 1.254 nan 8.360 nan 0.000 0.416 182 E N 0.000 120.074 120.200 -0.211 0.000 2.725 182 E HA 0.000 4.351 4.350 0.001 0.000 0.291 182 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 182 E CB 0.000 29.758 29.700 0.097 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440