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 1n9m_1_D DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGATFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKP 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.574 177.584 -0.016 0.000 1.274 13 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 13 A CB 0.000 19.000 19.000 0.000 0.000 0.831 14 E N 0.678 120.857 120.200 -0.036 0.000 2.129 14 E HA 0.560 5.107 4.350 0.327 0.000 0.268 14 E C 0.180 176.784 176.600 0.005 0.000 0.900 14 E CA -0.447 55.931 56.400 -0.037 0.000 0.755 14 E CB 1.921 31.569 29.700 -0.087 0.000 1.117 14 E HN 0.965 nan 8.360 nan 0.000 0.410 15 A N 2.497 125.350 122.820 0.054 0.000 2.296 15 A HA 0.787 5.304 4.320 0.327 0.000 0.264 15 A C 0.491 178.147 177.584 0.120 0.000 1.097 15 A CA 0.450 52.578 52.037 0.153 0.000 0.811 15 A CB 0.452 19.541 19.000 0.148 0.000 1.072 15 A HN 0.743 nan 8.150 nan 0.000 0.495 16 G N -1.114 107.783 108.800 0.162 0.000 2.784 16 G HA2 -0.018 4.138 3.960 0.327 0.000 0.686 16 G HA3 -0.018 4.138 3.960 0.327 0.000 0.686 16 G C 0.182 175.064 174.900 -0.031 0.000 1.156 16 G CA -0.208 44.849 45.100 -0.070 0.000 0.757 16 G HN 0.850 nan 8.290 nan 0.000 0.642 17 I N 0.666 121.064 120.570 -0.286 0.000 2.286 17 I HA -0.092 4.275 4.170 0.327 0.000 0.248 17 I C 2.042 178.187 176.117 0.047 0.000 1.115 17 I CA 1.494 62.743 61.300 -0.085 0.000 1.392 17 I CB -0.391 37.351 38.000 -0.431 0.000 1.065 17 I HN 0.603 nan 8.210 nan 0.000 0.418 18 T N 1.754 116.239 114.554 -0.114 0.000 2.871 18 T HA 0.378 4.925 4.350 0.327 0.000 0.296 18 T C 0.309 174.955 174.700 -0.090 0.000 0.998 18 T CA 0.810 62.838 62.100 -0.121 0.000 1.162 18 T CB 0.410 69.194 68.868 -0.140 0.000 0.947 18 T HN 0.674 nan 8.240 nan 0.000 0.536 19 G N 2.410 111.121 108.800 -0.148 0.000 2.352 19 G HA2 0.337 4.494 3.960 0.327 0.000 0.283 19 G HA3 0.337 4.494 3.960 0.327 0.000 0.283 19 G C -1.081 173.606 174.900 -0.355 0.000 1.308 19 G CA -0.921 44.009 45.100 -0.284 0.000 0.892 19 G HN 0.628 nan 8.290 nan 0.000 0.504 20 T N 0.792 115.062 114.554 -0.473 0.000 2.770 20 T HA 0.609 5.156 4.350 0.327 0.000 0.283 20 T C -1.221 173.109 174.700 -0.617 0.000 0.988 20 T CA 0.152 61.982 62.100 -0.450 0.000 0.957 20 T CB 0.755 69.416 68.868 -0.345 0.000 0.930 20 T HN 0.438 nan 8.240 nan 0.000 0.443 21 W N 2.172 123.177 121.300 -0.491 0.000 2.844 21 W HA 0.648 5.483 4.660 0.292 0.000 0.340 21 W C -1.095 175.209 176.519 -0.357 0.000 1.093 21 W CA -0.963 56.225 57.345 -0.262 0.000 1.212 21 W CB 1.198 30.681 29.460 0.037 0.000 1.422 21 W HN 0.571 nan 8.180 nan 0.000 0.515 22 Y N 2.323 122.891 120.300 0.447 0.000 2.462 22 Y HA 0.352 5.098 4.550 0.327 0.000 0.346 22 Y C 0.423 176.459 175.900 0.227 0.000 0.976 22 Y CA -1.219 57.050 58.100 0.283 0.000 1.044 22 Y CB 1.388 39.930 38.460 0.136 0.000 1.230 22 Y HN 0.437 nan 8.280 nan 0.000 0.455 23 N N 0.552 119.348 118.700 0.161 0.000 2.563 23 N HA 0.103 5.039 4.740 0.327 0.000 0.288 23 N C 0.530 176.032 175.510 -0.014 0.000 1.246 23 N CA -0.830 52.125 53.050 -0.158 0.000 0.946 23 N CB 0.494 38.601 38.487 -0.633 0.000 1.213 23 N HN 0.624 nan 8.380 nan 0.000 0.578 24 Q N -0.354 119.420 119.800 -0.043 0.000 2.515 24 Q HA 0.053 4.590 4.340 0.327 0.000 0.212 24 Q C 0.401 176.411 176.000 0.017 0.000 0.970 24 Q CA 1.066 56.873 55.803 0.008 0.000 0.941 24 Q CB -0.426 28.322 28.738 0.016 0.000 0.998 24 Q HN 0.734 nan 8.270 nan 0.000 0.518 25 L N -0.031 121.204 121.223 0.019 0.000 2.700 25 L HA 0.319 4.855 4.340 0.327 0.000 0.234 25 L C 0.826 177.726 176.870 0.050 0.000 1.156 25 L CA 0.314 55.176 54.840 0.037 0.000 0.946 25 L CB 0.126 42.216 42.059 0.052 0.000 1.216 25 L HN 0.437 nan 8.230 nan 0.000 0.493 26 G N 0.195 109.031 108.800 0.059 0.000 2.159 26 G HA2 -0.276 3.881 3.960 0.327 0.000 0.256 26 G HA3 -0.276 3.881 3.960 0.327 0.000 0.256 26 G C 0.395 175.360 174.900 0.108 0.000 0.977 26 G CA 0.136 45.280 45.100 0.073 0.000 0.652 26 G HN 0.485 nan 8.290 nan 0.000 0.531 27 A N -0.450 122.438 122.820 0.114 0.000 2.304 27 A HA 0.805 5.322 4.320 0.327 0.000 0.271 27 A C 0.471 178.098 177.584 0.072 0.000 1.091 27 A CA 0.872 52.951 52.037 0.069 0.000 0.812 27 A CB 0.768 19.811 19.000 0.071 0.000 1.056 27 A HN 0.807 nan 8.150 nan 0.000 0.489 28 T N 1.401 115.900 114.554 -0.091 0.000 2.812 28 T HA 0.489 5.035 4.350 0.327 0.000 0.282 28 T C -1.307 173.236 174.700 -0.263 0.000 0.990 28 T CA 0.007 62.036 62.100 -0.118 0.000 0.960 28 T CB 0.639 69.484 68.868 -0.037 0.000 0.948 28 T HN 0.493 nan 8.240 nan 0.000 0.438 29 F N 5.110 124.843 119.950 -0.360 0.000 2.382 29 F HA 0.638 5.355 4.527 0.317 0.000 0.361 29 F C -1.221 174.424 175.800 -0.258 0.000 1.109 29 F CA -1.904 55.864 58.000 -0.387 0.000 1.031 29 F CB 0.287 38.985 39.000 -0.504 0.000 1.234 29 F HN 0.440 nan 8.300 nan 0.000 0.445 30 I N 7.588 127.935 120.570 -0.371 0.000 2.330 30 I HA 0.495 4.862 4.170 0.327 0.000 0.289 30 I C -0.866 174.940 176.117 -0.518 0.000 1.001 30 I CA -0.969 60.093 61.300 -0.395 0.000 1.193 30 I CB 1.492 39.357 38.000 -0.225 0.000 1.345 30 I HN 0.389 nan 8.210 nan 0.000 0.461 31 V N 5.229 124.779 119.914 -0.606 0.000 3.007 31 V HA 0.599 4.916 4.120 0.327 0.000 0.311 31 V C -0.562 175.319 176.094 -0.354 0.000 1.120 31 V CA -0.041 61.903 62.300 -0.593 0.000 0.980 31 V CB 2.847 34.030 31.823 -1.066 0.000 1.033 31 V HN 0.756 nan 8.190 nan 0.000 0.429 32 T N 4.768 119.163 114.554 -0.266 0.000 2.812 32 T HA 0.715 5.261 4.350 0.327 0.000 0.282 32 T C -0.406 174.183 174.700 -0.186 0.000 0.990 32 T CA -0.001 61.984 62.100 -0.193 0.000 0.960 32 T CB 1.448 70.238 68.868 -0.129 0.000 0.948 32 T HN 1.083 nan 8.240 nan 0.000 0.438 33 A N 2.714 125.405 122.820 -0.216 0.000 2.252 33 A HA 0.739 5.255 4.320 0.327 0.000 0.309 33 A C 0.764 178.327 177.584 -0.034 0.000 1.285 33 A CA -0.596 51.294 52.037 -0.246 0.000 0.900 33 A CB 0.149 18.758 19.000 -0.651 0.000 1.157 33 A HN 0.938 nan 8.150 nan 0.000 0.536 34 G N 0.413 109.277 108.800 0.107 0.000 2.537 34 G HA2 0.479 4.635 3.960 0.327 0.000 0.273 34 G HA3 0.479 4.635 3.960 0.327 0.000 0.273 34 G C 1.022 176.017 174.900 0.159 0.000 1.189 34 G CA 0.086 45.249 45.100 0.104 0.000 0.881 34 G HN 1.250 nan 8.290 nan 0.000 0.535 35 A N 0.098 122.967 122.820 0.081 0.000 2.067 35 A HA -0.030 4.486 4.320 0.327 0.000 0.219 35 A C 1.803 179.399 177.584 0.020 0.000 1.158 35 A CA 1.883 53.958 52.037 0.063 0.000 0.661 35 A CB -0.156 18.862 19.000 0.030 0.000 0.801 35 A HN 0.702 nan 8.150 nan 0.000 0.452 36 D N -2.161 118.241 120.400 0.004 0.000 2.328 36 D HA 0.247 5.083 4.640 0.327 0.000 0.221 36 D C 1.064 177.306 176.300 -0.097 0.000 1.072 36 D CA 0.946 54.923 54.000 -0.039 0.000 0.850 36 D CB -0.188 40.604 40.800 -0.014 0.000 0.922 36 D HN 0.676 nan 8.370 nan 0.000 0.516 37 G N -0.045 108.662 108.800 -0.155 0.000 2.179 37 G HA2 -0.098 4.058 3.960 0.327 0.000 0.220 37 G HA3 -0.098 4.058 3.960 0.327 0.000 0.220 37 G C 0.418 175.316 174.900 -0.003 0.000 0.990 37 G CA 0.051 44.933 45.100 -0.364 0.000 0.646 37 G HN 0.756 nan 8.290 nan 0.000 0.517 38 A N 0.052 122.957 122.820 0.141 0.000 2.302 38 A HA 0.815 5.331 4.320 0.327 0.000 0.285 38 A C -0.322 177.385 177.584 0.206 0.000 1.105 38 A CA -0.126 52.004 52.037 0.155 0.000 0.816 38 A CB 0.940 19.989 19.000 0.081 0.000 1.067 38 A HN 0.802 nan 8.150 nan 0.000 0.489 39 L N 1.612 122.919 121.223 0.140 0.000 2.341 39 L HA 0.687 5.223 4.340 0.327 0.000 0.278 39 L C 0.497 177.372 176.870 0.009 0.000 1.005 39 L CA 0.272 55.139 54.840 0.045 0.000 0.818 39 L CB 1.653 43.751 42.059 0.065 0.000 1.259 39 L HN 0.942 nan 8.230 nan 0.000 0.418 40 T N -0.143 114.378 114.554 -0.054 0.000 2.909 40 T HA 0.984 5.530 4.350 0.327 0.000 0.299 40 T C -0.231 174.403 174.700 -0.109 0.000 1.073 40 T CA -0.142 61.928 62.100 -0.050 0.000 0.999 40 T CB 2.329 71.178 68.868 -0.031 0.000 1.098 40 T HN 0.969 nan 8.240 nan 0.000 0.477 41 G N 0.980 109.728 108.800 -0.085 0.000 2.399 41 G HA2 0.561 4.717 3.960 0.327 0.000 0.256 41 G HA3 0.561 4.717 3.960 0.327 0.000 0.256 41 G C -0.783 174.089 174.900 -0.048 0.000 1.236 41 G CA -0.054 44.975 45.100 -0.118 0.000 0.914 41 G HN 1.641 nan 8.290 nan 0.000 0.482 42 T N -2.728 111.801 114.554 -0.042 0.000 2.903 42 T HA 0.708 5.254 4.350 0.327 0.000 0.299 42 T C -1.687 173.092 174.700 0.132 0.000 1.093 42 T CA -0.636 61.496 62.100 0.053 0.000 1.002 42 T CB 2.513 71.404 68.868 0.037 0.000 1.127 42 T HN 1.166 nan 8.240 nan 0.000 0.488 43 Y N 0.345 120.705 120.300 0.100 0.000 2.391 43 Y HA 0.599 5.343 4.550 0.324 0.000 0.341 43 Y C -0.484 175.586 175.900 0.283 0.000 0.965 43 Y CA -0.807 57.388 58.100 0.157 0.000 1.067 43 Y CB 2.013 40.532 38.460 0.098 0.000 1.199 43 Y HN 0.963 nan 8.280 nan 0.000 0.450 44 E N 3.812 124.083 120.200 0.118 0.000 2.185 44 E HA 0.388 4.934 4.350 0.327 0.000 0.261 44 E C -1.403 175.338 176.600 0.236 0.000 0.879 44 E CA -0.503 56.055 56.400 0.262 0.000 0.756 44 E CB 1.284 31.062 29.700 0.130 0.000 1.152 44 E HN 0.539 nan 8.360 nan 0.000 0.416 45 S N 2.724 118.700 115.700 0.459 0.000 2.541 45 S HA 0.551 5.217 4.470 0.327 0.000 0.283 45 S C 0.391 175.090 174.600 0.165 0.000 1.196 45 S CA 0.039 58.440 58.200 0.334 0.000 1.062 45 S CB 1.454 64.819 63.200 0.276 0.000 1.009 45 S HN 0.621 nan 8.310 nan 0.000 0.502 46 A N 3.459 126.343 122.820 0.106 0.000 2.308 46 A HA 0.481 4.998 4.320 0.327 0.000 0.217 46 A C 0.490 178.086 177.584 0.019 0.000 1.216 46 A CA 0.315 52.388 52.037 0.059 0.000 0.864 46 A CB -0.339 18.694 19.000 0.055 0.000 0.902 46 A HN 1.199 nan 8.150 nan 0.000 0.499 47 V N -5.054 114.854 119.914 -0.010 0.000 3.102 47 V HA 0.935 5.251 4.120 0.327 0.000 0.312 47 V C 0.371 176.382 176.094 -0.137 0.000 1.135 47 V CA -0.310 61.956 62.300 -0.057 0.000 1.022 47 V CB 0.761 32.554 31.823 -0.051 0.000 1.056 47 V HN 1.817 nan 8.190 nan 0.000 0.436 48 G N 1.970 110.684 108.800 -0.144 0.000 2.681 48 G HA2 -0.211 3.946 3.960 0.327 0.000 0.220 48 G HA3 -0.211 3.946 3.960 0.327 0.000 0.220 48 G C -0.287 174.499 174.900 -0.189 0.000 1.353 48 G CA 0.237 45.210 45.100 -0.211 0.000 0.872 48 G HN 1.730 nan 8.290 nan 0.000 0.557 49 N N 1.474 120.031 118.700 -0.238 0.000 3.124 49 N HA 0.596 5.532 4.740 0.327 0.000 0.284 49 N C 0.044 175.472 175.510 -0.137 0.000 1.209 49 N CA 0.963 53.922 53.050 -0.151 0.000 1.149 49 N CB -0.441 37.967 38.487 -0.132 0.000 1.434 49 N HN 1.494 nan 8.380 nan 0.000 0.529 50 A N 1.731 124.517 122.820 -0.057 0.000 2.574 50 A HA 0.649 5.165 4.320 0.327 0.000 0.297 50 A C -1.202 176.503 177.584 0.202 0.000 1.062 50 A CA -0.822 51.282 52.037 0.112 0.000 0.686 50 A CB 1.217 20.177 19.000 -0.067 0.000 1.285 50 A HN 0.528 nan 8.150 nan 0.000 0.403 51 E N 1.116 121.519 120.200 0.338 0.000 2.372 51 E HA 0.669 5.216 4.350 0.327 0.000 0.279 51 E C -0.128 176.535 176.600 0.104 0.000 0.946 51 E CA -0.118 56.380 56.400 0.165 0.000 0.769 51 E CB 1.613 31.339 29.700 0.043 0.000 1.230 51 E HN 1.976 nan 8.360 nan 0.000 0.442 52 S N 0.664 116.368 115.700 0.006 0.000 3.443 52 S HA -0.229 4.438 4.470 0.327 0.000 0.635 52 S C -0.451 174.172 174.600 0.039 0.000 2.555 52 S CA 0.784 58.935 58.200 -0.080 0.000 2.778 52 S CB -0.323 62.672 63.200 -0.340 0.000 0.331 52 S HN 0.748 nan 8.310 nan 0.000 1.765 53 R N -0.022 120.462 120.500 -0.027 0.000 2.486 53 R HA 0.677 5.213 4.340 0.327 0.000 0.286 53 R C -1.175 175.062 176.300 -0.105 0.000 0.999 53 R CA -0.178 55.958 56.100 0.059 0.000 0.993 53 R CB 0.728 31.055 30.300 0.046 0.000 1.084 53 R HN 0.462 nan 8.270 nan 0.000 0.487 54 Y N 0.054 120.444 120.300 0.150 0.000 2.499 54 Y HA 0.325 5.071 4.550 0.326 0.000 0.347 54 Y C -0.105 175.823 175.900 0.045 0.000 0.987 54 Y CA -1.056 57.100 58.100 0.092 0.000 1.044 54 Y CB 1.488 39.966 38.460 0.030 0.000 1.245 54 Y HN 0.176 nan 8.280 nan 0.000 0.461 55 V N 4.584 124.589 119.914 0.152 0.000 2.740 55 V HA 0.185 4.502 4.120 0.327 0.000 0.303 55 V C -0.152 175.990 176.094 0.080 0.000 1.054 55 V CA -0.068 62.286 62.300 0.089 0.000 1.106 55 V CB 0.341 32.199 31.823 0.058 0.000 0.957 55 V HN 0.589 nan 8.190 nan 0.000 0.486 56 L N 2.776 124.044 121.223 0.075 0.000 2.350 56 L HA 1.021 5.557 4.340 0.327 0.000 0.260 56 L C -0.486 176.436 176.870 0.086 0.000 1.015 56 L CA -0.256 54.645 54.840 0.102 0.000 0.821 56 L CB 2.342 44.495 42.059 0.156 0.000 1.370 56 L HN 0.544 nan 8.230 nan 0.000 0.416 57 T N -0.180 114.449 114.554 0.125 0.000 2.900 57 T HA 0.918 5.464 4.350 0.327 0.000 0.303 57 T C -0.544 174.265 174.700 0.182 0.000 1.142 57 T CA 0.137 62.304 62.100 0.112 0.000 1.007 57 T CB 1.590 70.504 68.868 0.077 0.000 1.156 57 T HN 1.377 nan 8.240 nan 0.000 0.490 58 G N 2.259 111.164 108.800 0.175 0.000 2.561 58 G HA2 0.672 4.828 3.960 0.327 0.000 0.310 58 G HA3 0.672 4.828 3.960 0.327 0.000 0.310 58 G C -1.974 173.037 174.900 0.185 0.000 1.292 58 G CA -0.749 44.485 45.100 0.223 0.000 0.811 58 G HN 0.717 nan 8.290 nan 0.000 0.482 59 R N -1.098 119.525 120.500 0.204 0.000 2.808 59 R HA 0.648 5.184 4.340 0.327 0.000 0.272 59 R C -1.548 174.910 176.300 0.263 0.000 0.995 59 R CA -0.671 55.539 56.100 0.183 0.000 0.917 59 R CB 1.717 32.074 30.300 0.095 0.000 1.217 59 R HN 0.873 nan 8.270 nan 0.000 0.471 60 Y N -2.202 118.128 120.300 0.049 0.000 2.615 60 Y HA 0.431 5.171 4.550 0.316 0.000 0.341 60 Y C -0.841 175.075 175.900 0.027 0.000 1.089 60 Y CA -1.622 56.504 58.100 0.043 0.000 1.049 60 Y CB 1.068 39.541 38.460 0.023 0.000 1.296 60 Y HN 0.427 nan 8.280 nan 0.000 0.470 61 D N 1.461 121.847 120.400 -0.023 0.000 2.344 61 D HA 0.123 4.960 4.640 0.327 0.000 0.253 61 D C 0.699 176.864 176.300 -0.226 0.000 1.255 61 D CA 0.457 54.382 54.000 -0.125 0.000 0.894 61 D CB 0.864 41.670 40.800 0.010 0.000 1.067 61 D HN 0.688 nan 8.370 nan 0.000 0.492 62 S N 2.316 117.753 115.700 -0.439 0.000 2.607 62 S HA 0.167 4.833 4.470 0.327 0.000 0.224 62 S C 0.861 175.418 174.600 -0.072 0.000 0.969 62 S CA -0.065 57.954 58.200 -0.302 0.000 0.927 62 S CB 0.226 63.204 63.200 -0.370 0.000 0.772 62 S HN 0.458 nan 8.310 nan 0.000 0.533 63 A N 2.566 125.357 122.820 -0.048 0.000 3.317 63 A HA 0.567 5.083 4.320 0.327 0.000 0.307 63 A C -2.455 175.138 177.584 0.015 0.000 1.003 63 A CA -1.293 50.740 52.037 -0.005 0.000 0.882 63 A CB 0.415 19.406 19.000 -0.015 0.000 1.136 63 A HN 0.381 nan 8.150 nan 0.000 0.488 64 P HA 0.432 nan 4.420 nan 0.000 0.273 64 P C 0.360 177.691 177.300 0.052 0.000 1.250 64 P CA -0.027 63.108 63.100 0.057 0.000 0.793 64 P CB 0.873 32.629 31.700 0.094 0.000 1.011 65 A N 0.820 123.671 122.820 0.052 0.000 2.406 65 A HA 0.354 4.870 4.320 0.327 0.000 0.243 65 A C 1.115 178.732 177.584 0.055 0.000 1.082 65 A CA 0.402 52.467 52.037 0.046 0.000 0.786 65 A CB -0.538 18.487 19.000 0.042 0.000 1.029 65 A HN 0.657 nan 8.150 nan 0.000 0.495 66 T N -2.164 112.419 114.554 0.047 0.000 3.182 66 T HA 0.163 4.709 4.350 0.327 0.000 0.277 66 T C 0.064 174.791 174.700 0.045 0.000 1.013 66 T CA 0.444 62.574 62.100 0.051 0.000 0.900 66 T CB -0.196 68.699 68.868 0.045 0.000 1.098 66 T HN 0.666 nan 8.240 nan 0.000 0.543 67 D N 1.092 121.517 120.400 0.041 0.000 2.352 67 D HA 0.292 5.128 4.640 0.327 0.000 0.236 67 D C 1.595 177.917 176.300 0.037 0.000 1.148 67 D CA 0.235 54.256 54.000 0.035 0.000 0.844 67 D CB -0.622 40.196 40.800 0.030 0.000 0.933 67 D HN 0.538 nan 8.370 nan 0.000 0.507 68 G N -0.682 108.144 108.800 0.044 0.000 2.194 68 G HA2 -0.262 3.894 3.960 0.327 0.000 0.236 68 G HA3 -0.262 3.894 3.960 0.327 0.000 0.236 68 G C 0.427 175.357 174.900 0.051 0.000 0.987 68 G CA 0.054 45.181 45.100 0.044 0.000 0.635 68 G HN 0.408 nan 8.290 nan 0.000 0.520 69 S N 0.998 116.731 115.700 0.055 0.000 2.568 69 S HA 0.509 5.175 4.470 0.327 0.000 0.282 69 S C 1.227 175.879 174.600 0.087 0.000 1.338 69 S CA 0.294 58.532 58.200 0.063 0.000 1.045 69 S CB 1.124 64.360 63.200 0.060 0.000 0.873 69 S HN 1.219 nan 8.310 nan 0.000 0.516 70 G N 1.269 110.126 108.800 0.094 0.000 2.588 70 G HA2 0.404 4.560 3.960 0.327 0.000 0.278 70 G HA3 0.404 4.560 3.960 0.327 0.000 0.278 70 G C -0.631 174.370 174.900 0.167 0.000 1.307 70 G CA -0.512 44.670 45.100 0.137 0.000 1.016 70 G HN 0.592 nan 8.290 nan 0.000 0.503 71 T N 0.766 115.463 114.554 0.238 0.000 2.753 71 T HA 0.558 5.104 4.350 0.327 0.000 0.297 71 T C 0.529 175.348 174.700 0.199 0.000 0.981 71 T CA -0.031 62.199 62.100 0.218 0.000 0.956 71 T CB 1.091 70.101 68.868 0.237 0.000 0.936 71 T HN 0.799 nan 8.240 nan 0.000 0.463 72 A N 4.004 126.918 122.820 0.155 0.000 2.425 72 A HA 0.671 5.187 4.320 0.327 0.000 0.249 72 A C -0.186 177.504 177.584 0.176 0.000 1.084 72 A CA -0.272 51.851 52.037 0.143 0.000 0.781 72 A CB -0.300 18.760 19.000 0.100 0.000 1.019 72 A HN 0.811 nan 8.150 nan 0.000 0.490 73 L N -0.820 120.513 121.223 0.182 0.000 2.765 73 L HA 1.029 5.566 4.340 0.327 0.000 0.263 73 L C -0.139 176.858 176.870 0.212 0.000 1.068 73 L CA -0.079 54.897 54.840 0.228 0.000 0.903 73 L CB 1.157 43.378 42.059 0.270 0.000 1.512 73 L HN 1.191 nan 8.230 nan 0.000 0.404 74 G N -1.397 107.558 108.800 0.259 0.000 2.673 74 G HA2 0.675 4.832 3.960 0.327 0.000 0.292 74 G HA3 0.675 4.832 3.960 0.327 0.000 0.292 74 G C -2.457 172.659 174.900 0.360 0.000 1.450 74 G CA -0.130 45.089 45.100 0.198 0.000 0.837 74 G HN 1.432 nan 8.290 nan 0.000 0.505 75 W N -0.559 120.797 121.300 0.093 0.000 3.074 75 W HA 0.794 5.645 4.660 0.318 0.000 0.332 75 W C -1.096 175.503 176.519 0.133 0.000 1.253 75 W CA -1.254 56.140 57.345 0.083 0.000 1.180 75 W CB 1.080 30.564 29.460 0.040 0.000 1.445 75 W HN 0.593 nan 8.180 nan 0.000 0.573 76 T N 1.848 116.562 114.554 0.266 0.000 2.861 76 T HA 0.598 5.144 4.350 0.327 0.000 0.287 76 T C -1.364 173.410 174.700 0.123 0.000 1.003 76 T CA -0.615 61.555 62.100 0.115 0.000 0.977 76 T CB 1.804 70.695 68.868 0.039 0.000 0.996 76 T HN 0.424 nan 8.240 nan 0.000 0.448 77 V N 2.371 122.257 119.914 -0.046 0.000 2.448 77 V HA 0.735 5.051 4.120 0.327 0.000 0.295 77 V C 0.060 175.828 176.094 -0.543 0.000 1.025 77 V CA -0.929 61.164 62.300 -0.344 0.000 0.859 77 V CB 1.471 32.861 31.823 -0.721 0.000 0.988 77 V HN 1.099 nan 8.190 nan 0.000 0.431 78 A N 4.054 126.664 122.820 -0.350 0.000 2.290 78 A HA 0.552 5.069 4.320 0.327 0.000 0.310 78 A C -0.482 176.948 177.584 -0.256 0.000 1.202 78 A CA -0.456 51.427 52.037 -0.256 0.000 0.837 78 A CB 0.246 19.213 19.000 -0.055 0.000 1.139 78 A HN 0.953 nan 8.150 nan 0.000 0.509 79 W N 2.426 123.690 121.300 -0.060 0.000 2.666 79 W HA 0.291 5.147 4.660 0.326 0.000 0.445 79 W C 0.811 177.394 176.519 0.106 0.000 0.693 79 W CA -0.010 57.217 57.345 -0.197 0.000 2.192 79 W CB 0.132 29.419 29.460 -0.289 0.000 1.086 79 W HN 0.613 nan 8.180 nan 0.000 0.747 80 K N 2.680 123.311 120.400 0.385 0.000 2.323 80 K HA 0.273 4.790 4.320 0.327 0.000 0.259 80 K C -0.227 176.570 176.600 0.329 0.000 0.947 80 K CA -0.483 56.007 56.287 0.338 0.000 0.819 80 K CB 0.728 33.331 32.500 0.172 0.000 1.109 80 K HN 0.122 nan 8.250 nan 0.000 0.429 81 N N 1.773 120.587 118.700 0.190 0.000 3.387 81 N HA 0.189 5.126 4.740 0.327 0.000 0.322 81 N C -0.257 175.227 175.510 -0.042 0.000 1.588 81 N CA -0.759 52.282 53.050 -0.016 0.000 0.778 81 N CB 0.097 38.409 38.487 -0.292 0.000 1.883 81 N HN 0.399 nan 8.380 nan 0.000 0.628 82 N N -1.147 117.460 118.700 -0.155 0.000 2.521 82 N HA 0.041 4.977 4.740 0.327 0.000 0.188 82 N C 0.016 175.258 175.510 -0.447 0.000 1.146 82 N CA 0.652 53.509 53.050 -0.322 0.000 0.893 82 N CB -0.104 38.104 38.487 -0.465 0.000 0.975 82 N HN 0.486 nan 8.380 nan 0.000 0.451 83 Y N -0.434 119.844 120.300 -0.037 0.000 2.535 83 Y HA 0.332 5.078 4.550 0.327 0.000 0.266 83 Y C 1.060 176.973 175.900 0.022 0.000 1.088 83 Y CA -0.157 57.937 58.100 -0.011 0.000 1.285 83 Y CB 0.785 39.231 38.460 -0.024 0.000 1.166 83 Y HN -0.188 nan 8.280 nan 0.000 0.525 84 R N 0.347 120.958 120.500 0.184 0.000 2.663 84 R HA 0.345 4.881 4.340 0.327 0.000 0.267 84 R C -2.143 174.250 176.300 0.154 0.000 1.038 84 R CA -0.704 55.494 56.100 0.163 0.000 0.886 84 R CB 1.426 31.857 30.300 0.219 0.000 1.249 84 R HN -0.032 nan 8.270 nan 0.000 0.463 85 N N 1.311 120.034 118.700 0.039 0.000 2.533 85 N HA 0.353 5.289 4.740 0.327 0.000 0.289 85 N C -0.810 174.545 175.510 -0.257 0.000 1.103 85 N CA -0.130 52.881 53.050 -0.065 0.000 0.877 85 N CB 2.157 40.561 38.487 -0.138 0.000 1.419 85 N HN 0.660 nan 8.380 nan 0.000 0.517 86 A N 2.176 124.927 122.820 -0.114 0.000 2.275 86 A HA 0.148 4.664 4.320 0.327 0.000 0.212 86 A C -0.053 177.496 177.584 -0.059 0.000 1.201 86 A CA 0.175 52.143 52.037 -0.115 0.000 0.843 86 A CB -0.516 18.441 19.000 -0.072 0.000 0.873 86 A HN 0.802 nan 8.150 nan 0.000 0.492 87 H N 0.376 119.504 119.070 0.096 0.000 2.672 87 H HA -0.141 4.611 4.556 0.327 0.000 0.325 87 H C 0.089 175.455 175.328 0.065 0.000 1.158 87 H CA 0.828 56.918 56.048 0.070 0.000 1.134 87 H CB -2.176 27.610 29.762 0.040 0.000 1.553 87 H HN 0.839 nan 8.280 nan 0.000 0.419 88 S N -1.714 114.102 115.700 0.193 0.000 2.615 88 S HA 0.917 5.583 4.470 0.327 0.000 0.269 88 S C -0.794 173.960 174.600 0.257 0.000 1.161 88 S CA -0.473 57.837 58.200 0.183 0.000 0.817 88 S CB 3.043 66.319 63.200 0.126 0.000 1.131 88 S HN 1.016 nan 8.310 nan 0.000 0.467 89 A N 0.729 123.660 122.820 0.186 0.000 2.520 89 A HA 0.829 5.345 4.320 0.327 0.000 0.298 89 A C -0.631 176.960 177.584 0.012 0.000 1.051 89 A CA -0.703 51.364 52.037 0.049 0.000 0.690 89 A CB 1.697 20.681 19.000 -0.026 0.000 1.281 89 A HN 0.859 nan 8.150 nan 0.000 0.402 90 T N 2.038 116.521 114.554 -0.119 0.000 2.829 90 T HA 0.704 5.250 4.350 0.327 0.000 0.280 90 T C 0.017 174.439 174.700 -0.463 0.000 0.999 90 T CA -0.121 61.773 62.100 -0.344 0.000 0.983 90 T CB 1.422 69.914 68.868 -0.627 0.000 0.968 90 T HN 1.003 nan 8.240 nan 0.000 0.446 91 T N 0.207 114.496 114.554 -0.441 0.000 2.823 91 T HA 0.594 5.140 4.350 0.327 0.000 0.279 91 T C -0.878 173.515 174.700 -0.512 0.000 0.998 91 T CA -0.889 60.996 62.100 -0.359 0.000 0.994 91 T CB 1.094 69.853 68.868 -0.181 0.000 0.960 91 T HN 0.539 nan 8.240 nan 0.000 0.448 92 W N 1.836 122.740 121.300 -0.660 0.000 2.429 92 W HA 0.558 5.415 4.660 0.328 0.000 0.314 92 W C 0.118 176.305 176.519 -0.552 0.000 1.062 92 W CA -0.838 56.082 57.345 -0.707 0.000 1.211 92 W CB 2.063 30.634 29.460 -1.482 0.000 1.305 92 W HN 0.696 nan 8.180 nan 0.000 0.476 93 S N 2.112 117.762 115.700 -0.083 0.000 2.519 93 S HA 0.867 5.534 4.470 0.327 0.000 0.309 93 S C -0.105 174.520 174.600 0.042 0.000 1.100 93 S CA -0.073 58.114 58.200 -0.022 0.000 1.059 93 S CB 1.246 64.434 63.200 -0.019 0.000 1.008 93 S HN 0.737 nan 8.310 nan 0.000 0.478 94 G N 2.745 111.595 108.800 0.083 0.000 2.500 94 G HA2 0.560 4.716 3.960 0.327 0.000 0.299 94 G HA3 0.560 4.716 3.960 0.327 0.000 0.299 94 G C -2.137 172.846 174.900 0.137 0.000 1.242 94 G CA -0.716 44.456 45.100 0.119 0.000 0.859 94 G HN 0.853 nan 8.290 nan 0.000 0.481 95 Q N -1.219 118.669 119.800 0.148 0.000 2.345 95 Q HA 0.548 5.085 4.340 0.327 0.000 0.275 95 Q C -1.813 174.297 176.000 0.183 0.000 1.063 95 Q CA -1.065 54.835 55.803 0.162 0.000 0.819 95 Q CB 2.586 31.404 28.738 0.133 0.000 1.356 95 Q HN 0.698 nan 8.270 nan 0.000 0.418 96 Y N 2.746 123.088 120.300 0.069 0.000 2.537 96 Y HA 0.153 4.752 4.550 0.082 0.000 0.339 96 Y C 0.402 176.358 175.900 0.094 0.000 1.066 96 Y CA 0.201 58.338 58.100 0.062 0.000 1.357 96 Y CB 0.832 39.323 38.460 0.052 0.000 1.175 96 Y HN 0.620 nan 8.280 nan 0.000 0.525 97 V N 5.538 125.327 119.914 -0.207 0.000 2.283 97 V HA -0.070 4.246 4.120 0.327 0.000 0.243 97 V C 1.857 177.844 176.094 -0.177 0.000 1.039 97 V CA 1.835 64.060 62.300 -0.126 0.000 1.016 97 V CB -1.303 30.473 31.823 -0.078 0.000 0.650 97 V HN 1.240 nan 8.190 nan 0.000 0.449 98 G N -0.433 108.093 108.800 -0.457 0.000 2.147 98 G HA2 -0.164 3.992 3.960 0.327 0.000 0.244 98 G HA3 -0.164 3.992 3.960 0.327 0.000 0.244 98 G C 0.495 175.366 174.900 -0.048 0.000 1.005 98 G CA 0.453 45.440 45.100 -0.189 0.000 0.713 98 G HN 0.920 nan 8.290 nan 0.000 0.515 99 G N -0.688 108.075 108.800 -0.062 0.000 2.829 99 G HA2 0.660 4.816 3.960 0.327 0.000 0.173 99 G HA3 0.660 4.816 3.960 0.327 0.000 0.173 99 G C 1.474 176.374 174.900 -0.001 0.000 1.476 99 G CA 0.862 45.955 45.100 -0.011 0.000 1.072 99 G HN 1.276 nan 8.290 nan 0.000 0.577 100 A N -0.944 121.881 122.820 0.008 0.000 2.209 100 A HA 0.297 4.813 4.320 0.327 0.000 0.212 100 A C 0.907 178.500 177.584 0.015 0.000 1.158 100 A CA 1.433 53.479 52.037 0.014 0.000 0.742 100 A CB -0.574 18.436 19.000 0.016 0.000 0.790 100 A HN 0.680 nan 8.150 nan 0.000 0.472 101 E N -1.963 118.244 120.200 0.013 0.000 2.416 101 E HA 0.682 5.229 4.350 0.327 0.000 0.273 101 E C -0.674 175.942 176.600 0.027 0.000 0.935 101 E CA -0.889 55.526 56.400 0.024 0.000 0.784 101 E CB 1.466 31.189 29.700 0.039 0.000 1.301 101 E HN 0.087 nan 8.360 nan 0.000 0.454 102 A N 2.043 124.894 122.820 0.052 0.000 2.395 102 A HA 0.414 4.930 4.320 0.327 0.000 0.286 102 A C -0.173 177.605 177.584 0.323 0.000 1.193 102 A CA -0.181 51.936 52.037 0.133 0.000 0.852 102 A CB -0.144 18.855 19.000 -0.001 0.000 1.118 102 A HN 0.571 nan 8.150 nan 0.000 0.524 103 R N 2.523 123.201 120.500 0.297 0.000 2.604 103 R HA 0.661 5.197 4.340 0.327 0.000 0.281 103 R C -1.835 174.560 176.300 0.158 0.000 1.020 103 R CA -0.598 55.695 56.100 0.321 0.000 0.899 103 R CB 1.371 31.771 30.300 0.167 0.000 1.205 103 R HN 0.653 nan 8.270 nan 0.000 0.450 104 I N 3.623 124.284 120.570 0.152 0.000 2.418 104 I HA 0.330 4.696 4.170 0.327 0.000 0.287 104 I C -0.771 175.492 176.117 0.243 0.000 1.008 104 I CA -0.996 60.355 61.300 0.086 0.000 1.104 104 I CB 1.912 39.823 38.000 -0.147 0.000 1.264 104 I HN 0.453 nan 8.210 nan 0.000 0.438 105 N N 4.686 123.508 118.700 0.203 0.000 2.419 105 N HA 0.515 5.452 4.740 0.327 0.000 0.277 105 N C -0.453 175.196 175.510 0.231 0.000 1.006 105 N CA -0.284 52.895 53.050 0.215 0.000 0.923 105 N CB 2.132 40.703 38.487 0.141 0.000 1.140 105 N HN 0.662 nan 8.380 nan 0.000 0.488 106 T N -1.195 113.534 114.554 0.292 0.000 2.883 106 T HA 0.502 5.048 4.350 0.327 0.000 0.296 106 T C -0.778 174.064 174.700 0.237 0.000 1.117 106 T CA -0.896 61.374 62.100 0.283 0.000 1.006 106 T CB 2.109 71.236 68.868 0.432 0.000 1.191 106 T HN 0.232 nan 8.240 nan 0.000 0.508 107 Q N 0.905 120.788 119.800 0.139 0.000 2.345 107 Q HA 0.516 5.052 4.340 0.327 0.000 0.268 107 Q C -1.081 174.911 176.000 -0.013 0.000 1.054 107 Q CA -0.888 54.920 55.803 0.008 0.000 0.835 107 Q CB 2.685 31.386 28.738 -0.062 0.000 1.339 107 Q HN 0.885 nan 8.270 nan 0.000 0.447 108 W N 1.339 122.535 121.300 -0.174 0.000 3.031 108 W HA 0.709 5.563 4.660 0.323 0.000 0.337 108 W C -2.057 174.268 176.519 -0.323 0.000 1.187 108 W CA -1.017 56.081 57.345 -0.412 0.000 1.166 108 W CB 0.800 29.766 29.460 -0.822 0.000 1.437 108 W HN 0.417 nan 8.180 nan 0.000 0.551 109 L N 3.614 124.851 121.223 0.024 0.000 2.376 109 L HA 0.400 4.936 4.340 0.327 0.000 0.275 109 L C -0.922 175.972 176.870 0.039 0.000 0.987 109 L CA -0.968 53.886 54.840 0.023 0.000 0.828 109 L CB 1.838 43.861 42.059 -0.060 0.000 1.249 109 L HN 0.283 nan 8.230 nan 0.000 0.409 110 L N 3.352 124.652 121.223 0.128 0.000 2.294 110 L HA 0.553 5.090 4.340 0.327 0.000 0.283 110 L C -0.365 176.513 176.870 0.014 0.000 1.015 110 L CA 0.304 55.160 54.840 0.026 0.000 0.831 110 L CB 1.543 43.605 42.059 0.004 0.000 1.217 110 L HN 0.447 nan 8.230 nan 0.000 0.420 111 T N 3.314 117.868 114.554 -0.001 0.000 2.771 111 T HA 0.539 5.085 4.350 0.327 0.000 0.281 111 T C -0.074 174.631 174.700 0.008 0.000 0.982 111 T CA -0.360 61.737 62.100 -0.006 0.000 0.978 111 T CB 1.041 69.903 68.868 -0.010 0.000 0.930 111 T HN 0.654 nan 8.240 nan 0.000 0.447 112 S N 1.647 117.342 115.700 -0.008 0.000 2.565 112 S HA 0.633 5.299 4.470 0.327 0.000 0.290 112 S C 0.804 175.408 174.600 0.006 0.000 1.150 112 S CA -0.913 57.292 58.200 0.008 0.000 1.058 112 S CB 1.362 64.552 63.200 -0.017 0.000 1.032 112 S HN 0.897 nan 8.310 nan 0.000 0.510 113 G N 1.796 110.615 108.800 0.032 0.000 2.398 113 G HA2 0.457 4.614 3.960 0.327 0.000 0.246 113 G HA3 0.457 4.614 3.960 0.327 0.000 0.246 113 G C 0.041 174.931 174.900 -0.016 0.000 1.289 113 G CA -0.207 44.897 45.100 0.007 0.000 0.869 113 G HN 0.727 nan 8.290 nan 0.000 0.543 114 T N -1.387 113.151 114.554 -0.027 0.000 2.883 114 T HA 0.704 5.250 4.350 0.327 0.000 0.296 114 T C 0.479 175.165 174.700 -0.024 0.000 1.117 114 T CA -0.158 61.921 62.100 -0.036 0.000 1.006 114 T CB 1.384 70.217 68.868 -0.057 0.000 1.191 114 T HN 0.862 nan 8.240 nan 0.000 0.508 115 T N -0.291 114.251 114.554 -0.019 0.000 2.748 115 T HA 0.257 4.803 4.350 0.327 0.000 0.304 115 T C 1.082 175.788 174.700 0.010 0.000 1.041 115 T CA -0.459 61.639 62.100 -0.004 0.000 1.033 115 T CB 0.320 69.190 68.868 0.004 0.000 0.995 115 T HN 0.647 nan 8.240 nan 0.000 0.536 116 E N 0.792 121.005 120.200 0.020 0.000 2.106 116 E HA -0.084 4.462 4.350 0.327 0.000 0.192 116 E C 2.468 179.108 176.600 0.067 0.000 0.984 116 E CA 1.325 57.747 56.400 0.036 0.000 0.806 116 E CB -0.781 28.938 29.700 0.031 0.000 0.750 116 E HN 0.851 nan 8.360 nan 0.000 0.458 117 A N 1.529 124.391 122.820 0.069 0.000 2.125 117 A HA -0.140 4.376 4.320 0.327 0.000 0.219 117 A C 1.544 179.234 177.584 0.177 0.000 1.156 117 A CA 1.107 53.212 52.037 0.114 0.000 0.671 117 A CB -0.151 18.902 19.000 0.088 0.000 0.794 117 A HN 0.080 nan 8.150 nan 0.000 0.459 118 N N -0.947 117.804 118.700 0.084 0.000 2.187 118 N HA 0.265 5.201 4.740 0.327 0.000 0.212 118 N C 1.313 176.745 175.510 -0.129 0.000 1.152 118 N CA 0.722 53.759 53.050 -0.021 0.000 0.872 118 N CB 0.311 38.749 38.487 -0.080 0.000 1.025 118 N HN 0.388 nan 8.380 nan 0.000 0.514 119 A N 1.138 123.963 122.820 0.009 0.000 2.019 119 A HA -0.121 4.395 4.320 0.327 0.000 0.219 119 A C 1.911 179.493 177.584 -0.002 0.000 1.164 119 A CA 0.801 52.834 52.037 -0.007 0.000 0.644 119 A CB -0.899 18.127 19.000 0.043 0.000 0.805 119 A HN 0.621 nan 8.150 nan 0.000 0.449 120 W N 1.420 122.717 121.300 -0.005 0.000 2.364 120 W HA -0.147 4.709 4.660 0.327 0.000 0.281 120 W C 0.844 177.358 176.519 -0.007 0.000 1.219 120 W CA 1.304 58.644 57.345 -0.007 0.000 1.220 120 W CB -0.523 28.932 29.460 -0.008 0.000 1.127 120 W HN 0.504 nan 8.180 nan 0.000 0.556 121 K N 1.418 121.269 120.400 -0.916 0.000 2.699 121 K HA 0.259 4.775 4.320 0.327 0.000 0.210 121 K C 1.274 177.617 176.600 -0.429 0.000 1.076 121 K CA 0.585 56.340 56.287 -0.887 0.000 1.109 121 K CB -0.055 31.541 32.500 -1.507 0.000 0.862 121 K HN -0.019 nan 8.250 nan 0.000 0.470 122 S N -0.376 115.172 115.700 -0.254 0.000 2.496 122 S HA -0.006 4.660 4.470 0.327 0.000 0.224 122 S C 0.419 174.961 174.600 -0.097 0.000 0.996 122 S CA 0.050 58.160 58.200 -0.149 0.000 0.927 122 S CB -0.133 63.013 63.200 -0.090 0.000 0.774 122 S HN 0.226 nan 8.310 nan 0.000 0.524 123 T N 2.451 116.955 114.554 -0.084 0.000 2.840 123 T HA 0.568 5.115 4.350 0.327 0.000 0.287 123 T C -0.662 174.016 174.700 -0.036 0.000 0.991 123 T CA -0.613 61.461 62.100 -0.044 0.000 0.964 123 T CB 1.507 70.356 68.868 -0.033 0.000 0.954 123 T HN 0.176 nan 8.240 nan 0.000 0.438 124 L N 2.851 124.078 121.223 0.006 0.000 2.357 124 L HA 0.782 5.318 4.340 0.327 0.000 0.273 124 L C -0.011 176.839 176.870 -0.033 0.000 1.080 124 L CA -0.892 53.966 54.840 0.030 0.000 0.803 124 L CB 1.364 43.514 42.059 0.152 0.000 1.174 124 L HN 0.347 nan 8.230 nan 0.000 0.443 125 V N 1.621 121.381 119.914 -0.256 0.000 2.823 125 V HA 0.996 5.312 4.120 0.327 0.000 0.312 125 V C -0.184 175.295 176.094 -1.026 0.000 1.072 125 V CA 0.187 62.152 62.300 -0.558 0.000 0.937 125 V CB 1.821 33.451 31.823 -0.323 0.000 1.013 125 V HN 0.870 nan 8.190 nan 0.000 0.430 126 G N 3.765 111.544 108.800 -1.703 0.000 2.561 126 G HA2 0.634 4.791 3.960 0.327 0.000 0.310 126 G HA3 0.634 4.791 3.960 0.327 0.000 0.310 126 G C -1.651 172.588 174.900 -1.103 0.000 1.292 126 G CA -0.209 44.040 45.100 -1.418 0.000 0.811 126 G HN 1.554 nan 8.290 nan 0.000 0.482 127 H N -1.154 117.621 119.070 -0.492 0.000 2.856 127 H HA 0.748 5.500 4.556 0.325 0.000 0.355 127 H C -1.931 173.535 175.328 0.231 0.000 1.079 127 H CA -0.974 55.013 56.048 -0.102 0.000 1.240 127 H CB 2.386 32.099 29.762 -0.082 0.000 1.701 127 H HN 0.260 nan 8.280 nan 0.000 0.527 128 D N 1.776 122.431 120.400 0.425 0.000 2.498 128 D HA 0.322 5.159 4.640 0.327 0.000 0.247 128 D C -0.585 175.800 176.300 0.142 0.000 1.070 128 D CA -0.479 53.670 54.000 0.247 0.000 0.842 128 D CB 2.407 43.374 40.800 0.278 0.000 1.361 128 D HN 0.600 nan 8.370 nan 0.000 0.484 129 T N 1.433 115.981 114.554 -0.009 0.000 2.797 129 T HA 0.616 5.163 4.350 0.327 0.000 0.279 129 T C -1.144 173.537 174.700 -0.031 0.000 0.991 129 T CA -0.489 61.662 62.100 0.084 0.000 0.979 129 T CB 0.064 69.012 68.868 0.132 0.000 0.943 129 T HN 0.110 nan 8.240 nan 0.000 0.444 130 F N 3.001 123.089 119.950 0.229 0.000 2.469 130 F HA 0.609 5.330 4.527 0.322 0.000 0.332 130 F C 0.859 176.946 175.800 0.479 0.000 1.103 130 F CA -0.658 57.530 58.000 0.313 0.000 0.979 130 F CB 2.406 41.544 39.000 0.231 0.000 1.137 130 F HN 0.580 nan 8.300 nan 0.000 0.463 131 T N -1.282 113.690 114.554 0.698 0.000 2.912 131 T HA 0.370 4.916 4.350 0.327 0.000 0.299 131 T C 0.268 175.184 174.700 0.360 0.000 1.052 131 T CA -1.076 61.352 62.100 0.547 0.000 0.996 131 T CB 2.127 71.179 68.868 0.307 0.000 1.070 131 T HN 0.598 nan 8.240 nan 0.000 0.465 132 K N 0.667 121.041 120.400 -0.042 0.000 2.217 132 K HA 0.119 4.636 4.320 0.327 0.000 0.202 132 K C 0.423 177.052 176.600 0.047 0.000 1.051 132 K CA 0.515 56.659 56.287 -0.239 0.000 0.952 132 K CB 0.100 32.279 32.500 -0.536 0.000 0.736 132 K HN 0.434 nan 8.250 nan 0.000 0.453 133 V N 3.023 122.980 119.914 0.072 0.000 2.408 133 V HA 0.053 4.369 4.120 0.327 0.000 0.267 133 V C 0.189 176.340 176.094 0.095 0.000 1.047 133 V CA -0.578 61.761 62.300 0.066 0.000 0.937 133 V CB 0.899 32.740 31.823 0.031 0.000 0.999 133 V HN 0.131 nan 8.190 nan 0.000 0.472 134 K N 7.372 127.765 120.400 -0.011 0.000 2.484 134 K HA 0.155 4.671 4.320 0.327 0.000 0.280 134 K C -1.705 174.867 176.600 -0.047 0.000 1.013 134 K CA -0.900 55.303 56.287 -0.139 0.000 1.029 134 K CB 0.565 32.754 32.500 -0.519 0.000 0.902 134 K HN 0.537 nan 8.250 nan 0.000 0.481 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.111 63.100 0.018 0.000 0.800 135 P CB 0.000 31.730 31.700 0.049 0.000 0.726