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 3cu5_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRILIVDDE KLTRDGLIAN INWKALSFDQ IDQADDGINA IQIALKHPPN DATA SEQUENCE VLLTDVRMPR MDGIELVDNI LKLYPDCSVI FMSGYSDKEY LKAAIKFRAI DATA SEQUENCE RYVEKPIDPS EIMDALKQSI QTVLQHQAQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.592 174.600 -0.013 0.000 1.055 2 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 3 L N 1.996 123.213 121.223 -0.011 0.000 2.307 3 L HA 0.634 4.974 4.340 -0.000 0.000 0.282 3 L C 0.609 177.605 176.870 0.211 0.000 1.051 3 L CA -0.678 54.189 54.840 0.045 0.000 0.804 3 L CB 1.301 43.293 42.059 -0.112 0.000 1.197 3 L HN 0.282 nan 8.230 nan 0.000 0.431 4 R N 2.533 123.139 120.500 0.177 0.000 2.407 4 R HA 0.594 4.934 4.340 -0.000 0.000 0.303 4 R C -0.958 175.417 176.300 0.125 0.000 0.981 4 R CA -0.557 55.609 56.100 0.111 0.000 0.905 4 R CB 1.706 32.008 30.300 0.004 0.000 1.099 4 R HN 0.540 nan 8.270 nan 0.000 0.459 5 I N 4.092 124.598 120.570 -0.107 0.000 2.441 5 I HA 0.332 4.502 4.170 -0.000 0.000 0.295 5 I C -1.526 174.467 176.117 -0.207 0.000 0.994 5 I CA -1.126 60.002 61.300 -0.286 0.000 1.144 5 I CB 1.448 38.962 38.000 -0.810 0.000 1.314 5 I HN 0.476 nan 8.210 nan 0.000 0.445 6 L N 8.965 130.109 121.223 -0.131 0.000 2.294 6 L HA 0.573 4.913 4.340 -0.000 0.000 0.283 6 L C -1.179 175.637 176.870 -0.089 0.000 1.015 6 L CA -0.105 54.679 54.840 -0.092 0.000 0.831 6 L CB 0.912 42.945 42.059 -0.042 0.000 1.217 6 L HN 0.453 nan 8.230 nan 0.000 0.420 7 I N 6.048 126.564 120.570 -0.091 0.000 2.312 7 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 7 I C -0.677 175.421 176.117 -0.031 0.000 1.008 7 I CA -0.687 60.579 61.300 -0.058 0.000 1.226 7 I CB 1.478 39.447 38.000 -0.052 0.000 1.371 7 I HN 0.275 nan 8.210 nan 0.000 0.468 8 V N 5.192 125.096 119.914 -0.017 0.000 2.604 8 V HA 0.632 4.752 4.120 -0.000 0.000 0.305 8 V C -0.574 175.530 176.094 0.017 0.000 1.043 8 V CA -0.498 61.802 62.300 0.001 0.000 0.888 8 V CB 2.088 33.914 31.823 0.004 0.000 0.995 8 V HN 0.713 nan 8.190 nan 0.000 0.429 9 D N 2.203 122.617 120.400 0.023 0.000 2.706 9 D HA 0.075 4.715 4.640 -0.000 0.000 0.229 9 D C -0.411 175.907 176.300 0.030 0.000 1.145 9 D CA -0.274 53.746 54.000 0.034 0.000 0.746 9 D CB 2.157 42.978 40.800 0.035 0.000 2.093 9 D HN 0.705 nan 8.370 nan 0.000 0.473 10 D N 1.514 121.934 120.400 0.034 0.000 2.363 10 D HA -0.045 4.595 4.640 -0.000 0.000 0.226 10 D C 0.274 176.589 176.300 0.024 0.000 1.020 10 D CA 0.405 54.422 54.000 0.028 0.000 0.892 10 D CB 0.269 41.087 40.800 0.030 0.000 0.900 10 D HN 0.206 nan 8.370 nan 0.000 0.531 11 E N 0.433 120.649 120.200 0.026 0.000 2.376 11 E HA 0.190 4.540 4.350 -0.000 0.000 0.236 11 E C 0.937 177.550 176.600 0.022 0.000 0.962 11 E CA -0.496 55.918 56.400 0.024 0.000 0.768 11 E CB 0.971 30.688 29.700 0.028 0.000 1.236 11 E HN -0.029 nan 8.360 nan 0.000 0.431 12 K N 2.864 123.275 120.400 0.018 0.000 2.077 12 K HA -0.250 4.070 4.320 -0.000 0.000 0.213 12 K C 1.413 178.024 176.600 0.019 0.000 1.051 12 K CA 1.514 57.811 56.287 0.016 0.000 0.929 12 K CB -0.039 32.468 32.500 0.012 0.000 0.715 12 K HN 0.460 nan 8.250 nan 0.000 0.451 13 L N 0.735 121.970 121.223 0.019 0.000 2.137 13 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 13 L C 2.232 179.117 176.870 0.025 0.000 1.085 13 L CA 1.941 56.793 54.840 0.020 0.000 0.760 13 L CB -0.847 41.223 42.059 0.019 0.000 0.893 13 L HN 0.338 nan 8.230 nan 0.000 0.434 14 T N -1.998 112.572 114.554 0.028 0.000 2.901 14 T HA -0.029 4.321 4.350 -0.000 0.000 0.252 14 T C 1.990 176.714 174.700 0.040 0.000 1.035 14 T CA 0.519 62.640 62.100 0.034 0.000 1.142 14 T CB 0.030 68.919 68.868 0.036 0.000 0.869 14 T HN 0.247 nan 8.240 nan 0.000 0.442 15 R N 1.325 121.847 120.500 0.036 0.000 2.091 15 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 15 R C 2.078 178.410 176.300 0.054 0.000 1.136 15 R CA 1.601 57.726 56.100 0.041 0.000 0.959 15 R CB -0.334 29.979 30.300 0.022 0.000 0.856 15 R HN 0.313 nan 8.270 nan 0.000 0.437 16 D N -0.246 120.179 120.400 0.042 0.000 2.097 16 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 16 D C 1.951 178.286 176.300 0.060 0.000 0.989 16 D CA 1.580 55.608 54.000 0.047 0.000 0.827 16 D CB -0.635 40.184 40.800 0.032 0.000 0.966 16 D HN 0.362 nan 8.370 nan 0.000 0.456 17 G N 1.470 110.299 108.800 0.048 0.000 2.446 17 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 17 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 17 G C 1.526 176.460 174.900 0.056 0.000 1.168 17 G CA 0.429 45.556 45.100 0.044 0.000 0.771 17 G HN 0.213 nan 8.290 nan 0.000 0.551 18 L N 0.742 122.005 121.223 0.067 0.000 1.990 18 L HA -0.074 4.266 4.340 -0.000 0.000 0.213 18 L C 2.861 179.822 176.870 0.151 0.000 1.072 18 L CA 1.826 56.716 54.840 0.082 0.000 0.755 18 L CB -0.901 41.212 42.059 0.091 0.000 0.889 18 L HN 0.286 nan 8.230 nan 0.000 0.432 19 I N 0.036 120.752 120.570 0.243 0.000 2.226 19 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 19 I C 2.702 179.040 176.117 0.368 0.000 1.100 19 I CA 1.157 62.741 61.300 0.473 0.000 1.374 19 I CB -0.487 37.685 38.000 0.286 0.000 1.057 19 I HN 0.288 nan 8.210 nan 0.000 0.413 20 A N 0.385 123.315 122.820 0.184 0.000 2.024 20 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 20 A C 1.942 179.559 177.584 0.054 0.000 1.164 20 A CA 1.693 53.800 52.037 0.117 0.000 0.643 20 A CB -0.519 18.523 19.000 0.071 0.000 0.806 20 A HN 0.468 nan 8.150 nan 0.000 0.451 21 N N -0.837 117.871 118.700 0.013 0.000 2.236 21 N HA 0.229 4.969 4.740 -0.000 0.000 0.196 21 N C -0.245 175.163 175.510 -0.170 0.000 1.114 21 N CA 0.170 53.186 53.050 -0.057 0.000 0.859 21 N CB 0.522 38.986 38.487 -0.038 0.000 0.982 21 N HN 0.426 nan 8.380 nan 0.000 0.493 22 I N 0.811 121.191 120.570 -0.316 0.000 2.525 22 I HA 0.139 4.309 4.170 -0.000 0.000 0.301 22 I C 0.176 175.840 176.117 -0.755 0.000 0.992 22 I CA -0.791 60.100 61.300 -0.682 0.000 1.162 22 I CB 1.450 38.633 38.000 -1.362 0.000 1.332 22 I HN -0.198 nan 8.210 nan 0.000 0.458 23 N N 4.750 123.106 118.700 -0.574 0.000 2.678 23 N HA 0.148 4.888 4.740 -0.000 0.000 0.231 23 N C 0.113 175.446 175.510 -0.293 0.000 1.038 23 N CA -0.376 52.470 53.050 -0.341 0.000 0.932 23 N CB 0.324 38.709 38.487 -0.170 0.000 1.176 23 N HN 0.483 nan 8.380 nan 0.000 0.511 24 W N 2.162 123.488 121.300 0.045 0.000 2.525 24 W HA 0.092 4.752 4.660 0.000 0.000 0.259 24 W C 1.586 178.142 176.519 0.062 0.000 1.253 24 W CA -0.081 57.309 57.345 0.076 0.000 1.262 24 W CB 0.316 29.814 29.460 0.063 0.000 1.122 24 W HN 0.341 nan 8.180 nan 0.000 0.607 25 K N 0.082 120.595 120.400 0.189 0.000 2.487 25 K HA 0.139 4.459 4.320 -0.000 0.000 0.192 25 K C 1.592 178.230 176.600 0.063 0.000 1.027 25 K CA 0.696 57.054 56.287 0.117 0.000 1.054 25 K CB 0.168 32.718 32.500 0.084 0.000 0.824 25 K HN 0.127 nan 8.250 nan 0.000 0.510 26 A N 0.233 123.078 122.820 0.042 0.000 2.324 26 A HA 0.154 4.474 4.320 -0.000 0.000 0.220 26 A C 0.427 178.021 177.584 0.016 0.000 1.209 26 A CA -0.123 51.921 52.037 0.012 0.000 0.918 26 A CB 0.393 19.382 19.000 -0.017 0.000 0.959 26 A HN 0.012 nan 8.150 nan 0.000 0.507 27 L N -0.743 120.519 121.223 0.066 0.000 2.469 27 L HA 0.445 4.785 4.340 -0.000 0.000 0.253 27 L C 1.249 178.124 176.870 0.008 0.000 1.143 27 L CA 0.349 55.230 54.840 0.069 0.000 0.804 27 L CB 1.146 43.369 42.059 0.274 0.000 1.214 27 L HN 0.052 nan 8.230 nan 0.000 0.476 28 S N -0.112 115.477 115.700 -0.185 0.000 2.582 28 S HA 0.314 4.784 4.470 -0.000 0.000 0.234 28 S C 0.062 174.491 174.600 -0.285 0.000 0.961 28 S CA -0.342 57.725 58.200 -0.221 0.000 0.953 28 S CB -0.393 62.658 63.200 -0.248 0.000 0.800 28 S HN 0.265 nan 8.310 nan 0.000 0.471 29 F N 1.532 121.537 119.950 0.091 0.000 2.444 29 F HA 0.216 4.743 4.527 -0.000 0.000 0.331 29 F C 1.306 177.110 175.800 0.007 0.000 1.167 29 F CA -0.020 58.012 58.000 0.054 0.000 1.262 29 F CB 0.541 39.595 39.000 0.090 0.000 1.196 29 F HN 0.032 nan 8.300 nan 0.000 0.583 30 D N -0.871 119.631 120.400 0.169 0.000 2.399 30 D HA 0.102 4.742 4.640 -0.000 0.000 0.269 30 D C -0.497 175.796 176.300 -0.012 0.000 1.105 30 D CA 0.286 54.315 54.000 0.048 0.000 0.844 30 D CB 0.479 41.287 40.800 0.013 0.000 1.372 30 D HN 0.363 nan 8.370 nan 0.000 0.517 31 Q N 0.229 120.021 119.800 -0.013 0.000 2.359 31 Q HA 0.523 4.863 4.340 -0.000 0.000 0.274 31 Q C -1.462 174.424 176.000 -0.191 0.000 1.074 31 Q CA -0.480 55.255 55.803 -0.113 0.000 0.810 31 Q CB 2.755 31.422 28.738 -0.119 0.000 1.342 31 Q HN -0.082 nan 8.270 nan 0.000 0.427 32 I N 2.456 122.856 120.570 -0.283 0.000 2.439 32 I HA 0.405 4.575 4.170 -0.000 0.000 0.283 32 I C -0.805 175.163 176.117 -0.249 0.000 1.023 32 I CA -0.623 60.446 61.300 -0.385 0.000 1.100 32 I CB 1.366 39.010 38.000 -0.593 0.000 1.238 32 I HN 0.536 nan 8.210 nan 0.000 0.445 33 D N 5.948 126.236 120.400 -0.187 0.000 2.268 33 D HA 0.557 5.197 4.640 -0.000 0.000 0.249 33 D C -0.058 176.180 176.300 -0.102 0.000 1.008 33 D CA -0.151 53.783 54.000 -0.111 0.000 0.939 33 D CB 2.349 43.118 40.800 -0.050 0.000 1.170 33 D HN 0.550 nan 8.370 nan 0.000 0.468 34 Q N -0.901 118.860 119.800 -0.065 0.000 2.511 34 Q HA 0.758 5.098 4.340 -0.000 0.000 0.289 34 Q C -2.053 173.934 176.000 -0.021 0.000 1.021 34 Q CA -1.245 54.529 55.803 -0.048 0.000 0.785 34 Q CB 2.239 30.944 28.738 -0.056 0.000 1.472 34 Q HN 0.348 nan 8.270 nan 0.000 0.411 35 A N 0.966 123.778 122.820 -0.012 0.000 2.459 35 A HA 0.390 4.710 4.320 -0.000 0.000 0.296 35 A C -0.541 177.047 177.584 0.007 0.000 1.039 35 A CA -0.562 51.475 52.037 0.000 0.000 0.698 35 A CB 1.685 20.688 19.000 0.005 0.000 1.261 35 A HN 0.790 nan 8.150 nan 0.000 0.405 36 D N 0.943 121.348 120.400 0.009 0.000 2.144 36 D HA -0.035 4.605 4.640 -0.000 0.000 0.200 36 D C 0.205 176.516 176.300 0.019 0.000 0.978 36 D CA 2.296 56.303 54.000 0.013 0.000 0.833 36 D CB 0.316 41.123 40.800 0.012 0.000 0.961 36 D HN 0.811 nan 8.370 nan 0.000 0.470 37 D N -3.126 117.286 120.400 0.020 0.000 2.759 37 D HA 0.187 4.827 4.640 -0.000 0.000 0.321 37 D C 1.262 177.579 176.300 0.029 0.000 1.267 37 D CA -0.425 53.591 54.000 0.026 0.000 0.933 37 D CB 0.339 41.154 40.800 0.025 0.000 1.431 37 D HN -0.026 nan 8.370 nan 0.000 0.504 38 G N 0.092 108.913 108.800 0.036 0.000 2.459 38 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 38 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 38 G C 1.341 176.259 174.900 0.030 0.000 1.183 38 G CA 0.854 45.977 45.100 0.038 0.000 0.776 38 G HN 0.476 nan 8.290 nan 0.000 0.552 39 I N 1.633 122.218 120.570 0.026 0.000 2.163 39 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 39 I C 2.372 178.500 176.117 0.018 0.000 1.085 39 I CA 1.803 63.115 61.300 0.020 0.000 1.347 39 I CB -0.763 37.247 38.000 0.016 0.000 1.044 39 I HN 0.161 nan 8.210 nan 0.000 0.408 40 N N 1.580 120.290 118.700 0.017 0.000 2.094 40 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 40 N C 1.738 177.259 175.510 0.018 0.000 1.023 40 N CA 2.116 55.175 53.050 0.015 0.000 0.857 40 N CB -0.212 38.283 38.487 0.014 0.000 1.013 40 N HN 0.457 nan 8.380 nan 0.000 0.426 41 A N 0.661 123.495 122.820 0.022 0.000 1.929 41 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 41 A C 2.238 179.845 177.584 0.039 0.000 1.176 41 A CA 0.765 52.819 52.037 0.027 0.000 0.628 41 A CB -0.404 18.612 19.000 0.026 0.000 0.816 41 A HN 0.296 nan 8.150 nan 0.000 0.444 42 I N 0.383 120.976 120.570 0.038 0.000 2.226 42 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 42 I C 2.723 178.861 176.117 0.034 0.000 1.100 42 I CA 2.082 63.407 61.300 0.042 0.000 1.374 42 I CB -1.395 36.621 38.000 0.027 0.000 1.057 42 I HN 0.683 nan 8.210 nan 0.000 0.413 43 Q N 1.423 121.235 119.800 0.019 0.000 2.061 43 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 43 Q C 2.299 178.296 176.000 -0.004 0.000 0.984 43 Q CA 1.940 57.745 55.803 0.004 0.000 0.846 43 Q CB -0.195 28.543 28.738 -0.001 0.000 0.902 43 Q HN 0.472 nan 8.270 nan 0.000 0.421 44 I N 0.861 121.436 120.570 0.008 0.000 2.163 44 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 44 I C 2.584 178.714 176.117 0.022 0.000 1.081 44 I CA 0.893 62.198 61.300 0.007 0.000 1.353 44 I CB -0.593 37.427 38.000 0.034 0.000 1.054 44 I HN 0.409 nan 8.210 nan 0.000 0.407 45 A N 1.208 124.070 122.820 0.070 0.000 1.873 45 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 45 A C 2.267 179.965 177.584 0.190 0.000 1.193 45 A CA 1.724 53.844 52.037 0.138 0.000 0.629 45 A CB -1.112 18.023 19.000 0.226 0.000 0.826 45 A HN 0.417 nan 8.150 nan 0.000 0.447 46 L N -0.987 120.326 121.223 0.149 0.000 2.187 46 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 46 L C 2.566 179.457 176.870 0.036 0.000 1.100 46 L CA 1.354 56.272 54.840 0.130 0.000 0.765 46 L CB -0.388 41.697 42.059 0.042 0.000 0.904 46 L HN 0.295 nan 8.230 nan 0.000 0.437 47 K N -0.951 119.392 120.400 -0.096 0.000 2.116 47 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 47 K C 0.042 176.379 176.600 -0.438 0.000 1.052 47 K CA 0.882 56.965 56.287 -0.339 0.000 0.952 47 K CB 0.261 32.423 32.500 -0.563 0.000 0.729 47 K HN 0.303 nan 8.250 nan 0.000 0.446 48 H N -0.216 118.862 119.070 0.013 0.000 3.021 48 H HA 0.278 4.835 4.556 0.000 0.000 0.293 48 H C -2.671 172.598 175.328 -0.099 0.000 1.244 48 H CA -2.828 53.199 56.048 -0.034 0.000 1.596 48 H CB 1.183 30.924 29.762 -0.036 0.000 1.720 48 H HN -0.137 nan 8.280 nan 0.000 0.537 49 P HA 0.010 nan 4.420 nan 0.000 0.262 49 P C -2.353 174.751 177.300 -0.327 0.000 1.199 49 P CA -0.683 62.091 63.100 -0.545 0.000 0.763 49 P CB 0.310 31.594 31.700 -0.693 0.000 0.790 50 P HA 0.169 nan 4.420 nan 0.000 0.280 50 P C -0.021 177.215 177.300 -0.107 0.000 1.244 50 P CA -0.042 62.987 63.100 -0.118 0.000 0.784 50 P CB 0.889 32.558 31.700 -0.052 0.000 0.913 51 N N 0.389 119.084 118.700 -0.008 0.000 2.333 51 N HA 0.053 4.793 4.740 -0.000 0.000 0.178 51 N C -0.052 175.513 175.510 0.092 0.000 1.018 51 N CA 0.643 53.720 53.050 0.045 0.000 0.882 51 N CB 0.239 38.778 38.487 0.086 0.000 0.984 51 N HN 0.178 nan 8.380 nan 0.000 0.434 52 V N 0.901 120.880 119.914 0.107 0.000 2.888 52 V HA 0.378 4.498 4.120 -0.000 0.000 0.309 52 V C -1.123 174.976 176.094 0.007 0.000 1.114 52 V CA -0.867 61.489 62.300 0.093 0.000 0.940 52 V CB 2.909 34.854 31.823 0.204 0.000 1.021 52 V HN 0.014 nan 8.190 nan 0.000 0.426 53 L N 4.671 125.878 121.223 -0.026 0.000 2.365 53 L HA 0.703 5.043 4.340 -0.000 0.000 0.273 53 L C -1.553 175.245 176.870 -0.119 0.000 1.000 53 L CA -0.672 54.124 54.840 -0.073 0.000 0.819 53 L CB 1.864 43.875 42.059 -0.080 0.000 1.284 53 L HN 0.645 nan 8.230 nan 0.000 0.418 54 L N 4.200 125.357 121.223 -0.108 0.000 2.381 54 L HA 0.621 4.961 4.340 -0.000 0.000 0.274 54 L C -0.875 175.942 176.870 -0.088 0.000 0.988 54 L CA 0.054 54.833 54.840 -0.103 0.000 0.824 54 L CB 2.121 44.152 42.059 -0.046 0.000 1.263 54 L HN 0.739 nan 8.230 nan 0.000 0.410 55 T N 1.002 115.493 114.554 -0.106 0.000 2.889 55 T HA 0.258 4.608 4.350 -0.000 0.000 0.315 55 T C -1.281 173.475 174.700 0.094 0.000 1.291 55 T CA -0.623 61.462 62.100 -0.025 0.000 1.028 55 T CB 1.749 70.582 68.868 -0.059 0.000 1.235 55 T HN 0.584 nan 8.240 nan 0.000 0.491 56 D N 1.429 121.902 120.400 0.121 0.000 2.399 56 D HA 0.233 4.873 4.640 -0.000 0.000 0.241 56 D C 1.496 177.951 176.300 0.258 0.000 1.133 56 D CA -0.121 53.979 54.000 0.166 0.000 0.890 56 D CB 1.313 42.182 40.800 0.116 0.000 1.201 56 D HN 0.286 nan 8.370 nan 0.000 0.432 57 V N 3.378 123.458 119.914 0.276 0.000 2.270 57 V HA -0.085 4.034 4.120 -0.000 0.000 0.245 57 V C 1.239 177.472 176.094 0.231 0.000 1.043 57 V CA 1.332 63.793 62.300 0.269 0.000 1.014 57 V CB -0.322 31.599 31.823 0.164 0.000 0.645 57 V HN 0.487 nan 8.190 nan 0.000 0.447 58 R N -0.035 120.564 120.500 0.165 0.000 2.486 58 R HA 0.726 5.066 4.340 -0.000 0.000 0.286 58 R C -0.686 175.669 176.300 0.091 0.000 0.999 58 R CA -0.184 55.984 56.100 0.113 0.000 0.993 58 R CB 1.568 31.898 30.300 0.050 0.000 1.084 58 R HN 0.282 nan 8.270 nan 0.000 0.487 59 M N 2.747 122.392 119.600 0.074 0.000 2.331 59 M HA 0.193 4.673 4.480 -0.000 0.000 0.249 59 M C -2.571 173.756 176.300 0.045 0.000 1.010 59 M CA -1.747 53.590 55.300 0.061 0.000 0.939 59 M CB 2.980 35.625 32.600 0.075 0.000 2.126 59 M HN 0.263 nan 8.290 nan 0.000 0.472 60 P HA 0.028 nan 4.420 nan 0.000 0.269 60 P C 0.118 177.434 177.300 0.027 0.000 1.205 60 P CA 0.438 63.552 63.100 0.023 0.000 0.780 60 P CB 0.453 32.163 31.700 0.017 0.000 0.858 61 R N -0.753 119.760 120.500 0.021 0.000 4.024 61 R HA -0.219 4.121 4.340 -0.000 0.000 0.372 61 R C 0.045 176.363 176.300 0.031 0.000 1.192 61 R CA 1.770 57.883 56.100 0.022 0.000 1.183 61 R CB -1.036 29.275 30.300 0.018 0.000 1.672 61 R HN 0.662 nan 8.270 nan 0.000 0.571 62 M N 0.793 120.418 119.600 0.043 0.000 2.616 62 M HA 0.072 4.552 4.480 -0.000 0.000 0.146 62 M C -1.417 174.929 176.300 0.077 0.000 0.928 62 M CA -0.494 54.840 55.300 0.055 0.000 0.771 62 M CB 0.707 33.336 32.600 0.048 0.000 3.026 62 M HN -0.078 nan 8.290 nan 0.000 0.354 63 D N 1.988 122.446 120.400 0.097 0.000 2.505 63 D HA 0.032 4.672 4.640 -0.000 0.000 0.229 63 D C 1.409 177.802 176.300 0.156 0.000 1.215 63 D CA 1.804 55.890 54.000 0.144 0.000 0.880 63 D CB 0.914 41.831 40.800 0.195 0.000 1.228 63 D HN 0.751 nan 8.370 nan 0.000 0.497 64 G N 1.137 110.061 108.800 0.206 0.000 2.443 64 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 64 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 64 G C 1.508 176.594 174.900 0.309 0.000 1.131 64 G CA 0.232 45.490 45.100 0.263 0.000 0.775 64 G HN 0.421 nan 8.290 nan 0.000 0.547 65 I N 1.268 121.967 120.570 0.216 0.000 2.133 65 I HA -0.114 4.056 4.170 -0.000 0.000 0.238 65 I C 2.605 178.787 176.117 0.110 0.000 1.074 65 I CA 1.217 62.581 61.300 0.108 0.000 1.342 65 I CB -1.401 36.535 38.000 -0.107 0.000 1.053 65 I HN 0.336 nan 8.210 nan 0.000 0.404 66 E N 0.852 121.114 120.200 0.103 0.000 2.114 66 E HA -0.281 4.069 4.350 -0.000 0.000 0.199 66 E C 2.172 178.821 176.600 0.081 0.000 1.008 66 E CA 1.317 57.766 56.400 0.082 0.000 0.810 66 E CB -0.351 29.396 29.700 0.078 0.000 0.739 66 E HN 0.257 nan 8.360 nan 0.000 0.456 67 L N 1.202 122.483 121.223 0.098 0.000 1.976 67 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 67 L C 2.566 179.487 176.870 0.084 0.000 1.071 67 L CA 1.780 56.670 54.840 0.084 0.000 0.746 67 L CB -0.692 41.418 42.059 0.085 0.000 0.890 67 L HN 0.167 nan 8.230 nan 0.000 0.432 68 V N -3.230 116.753 119.914 0.115 0.000 2.407 68 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 68 V C 2.338 178.489 176.094 0.096 0.000 1.055 68 V CA 2.008 64.369 62.300 0.102 0.000 1.049 68 V CB -1.155 30.769 31.823 0.169 0.000 0.662 68 V HN 0.517 nan 8.190 nan 0.000 0.455 69 D N 1.606 122.063 120.400 0.094 0.000 2.133 69 D HA -0.231 4.408 4.640 -0.000 0.000 0.192 69 D C 2.018 178.346 176.300 0.046 0.000 1.001 69 D CA 2.270 56.311 54.000 0.068 0.000 0.844 69 D CB -0.261 40.573 40.800 0.057 0.000 0.944 69 D HN 0.744 nan 8.370 nan 0.000 0.447 70 N N -0.240 118.483 118.700 0.038 0.000 2.395 70 N HA -0.054 4.686 4.740 -0.000 0.000 0.175 70 N C 2.100 177.609 175.510 -0.002 0.000 1.029 70 N CA 0.132 53.188 53.050 0.010 0.000 0.897 70 N CB 0.229 38.720 38.487 0.006 0.000 0.991 70 N HN 0.199 nan 8.380 nan 0.000 0.441 71 I N 2.043 122.637 120.570 0.040 0.000 2.142 71 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 71 I C 2.415 178.578 176.117 0.076 0.000 1.078 71 I CA 1.024 62.373 61.300 0.082 0.000 1.343 71 I CB -0.286 37.787 38.000 0.122 0.000 1.046 71 I HN 0.048 nan 8.210 nan 0.000 0.405 72 L N -0.309 120.959 121.223 0.075 0.000 2.012 72 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 72 L C 2.614 179.497 176.870 0.021 0.000 1.073 72 L CA 1.139 56.022 54.840 0.073 0.000 0.748 72 L CB -0.744 41.364 42.059 0.082 0.000 0.891 72 L HN 0.182 nan 8.230 nan 0.000 0.431 73 K N 0.563 120.961 120.400 -0.003 0.000 2.056 73 K HA -0.234 4.086 4.320 -0.000 0.000 0.225 73 K C 1.620 178.165 176.600 -0.091 0.000 1.053 73 K CA 2.122 58.386 56.287 -0.039 0.000 0.966 73 K CB -0.795 31.675 32.500 -0.050 0.000 0.735 73 K HN 0.321 nan 8.250 nan 0.000 0.455 74 L N -3.827 117.278 121.223 -0.196 0.000 2.769 74 L HA 0.281 4.621 4.340 -0.000 0.000 0.240 74 L C -0.392 176.160 176.870 -0.531 0.000 1.163 74 L CA 0.107 54.719 54.840 -0.380 0.000 0.962 74 L CB -0.111 41.635 42.059 -0.522 0.000 1.258 74 L HN -0.009 nan 8.230 nan 0.000 0.513 75 Y N 0.308 120.617 120.300 0.015 0.000 2.580 75 Y HA 0.394 4.944 4.550 -0.000 0.000 0.305 75 Y C -1.896 174.015 175.900 0.018 0.000 1.069 75 Y CA -2.468 55.643 58.100 0.019 0.000 1.193 75 Y CB 0.406 38.883 38.460 0.030 0.000 1.126 75 Y HN -0.070 nan 8.280 nan 0.000 0.610 76 P HA -0.230 nan 4.420 nan 0.000 0.219 76 P C 1.039 178.358 177.300 0.032 0.000 1.144 76 P CA 1.619 64.747 63.100 0.046 0.000 0.806 76 P CB 0.624 32.316 31.700 -0.013 0.000 0.771 77 D N -1.152 119.291 120.400 0.071 0.000 2.349 77 D HA -0.033 4.607 4.640 -0.000 0.000 0.224 77 D C 0.131 176.581 176.300 0.251 0.000 1.029 77 D CA 0.098 54.150 54.000 0.087 0.000 0.879 77 D CB 0.142 41.002 40.800 0.100 0.000 0.906 77 D HN 0.125 nan 8.370 nan 0.000 0.528 78 C N 1.245 120.657 119.300 0.186 0.000 2.435 78 C HA 0.397 4.857 4.460 -0.000 0.000 0.375 78 C C 0.557 175.641 174.990 0.157 0.000 1.281 78 C CA -0.480 58.630 59.018 0.153 0.000 1.963 78 C CB 0.111 27.929 27.740 0.129 0.000 2.490 78 C HN 0.071 nan 8.230 nan 0.000 0.557 79 S N 3.324 119.097 115.700 0.122 0.000 2.601 79 S HA 0.593 5.063 4.470 -0.000 0.000 0.271 79 S C -0.470 174.153 174.600 0.038 0.000 1.305 79 S CA -0.547 57.708 58.200 0.090 0.000 1.022 79 S CB 1.387 64.625 63.200 0.062 0.000 0.940 79 S HN 0.718 nan 8.310 nan 0.000 0.525 80 V N 3.012 122.930 119.914 0.007 0.000 2.656 80 V HA 0.499 4.619 4.120 -0.000 0.000 0.307 80 V C -0.672 175.348 176.094 -0.124 0.000 1.051 80 V CA -0.577 61.645 62.300 -0.129 0.000 0.893 80 V CB 1.581 33.284 31.823 -0.200 0.000 0.999 80 V HN 0.739 nan 8.190 nan 0.000 0.426 81 I N 4.672 125.123 120.570 -0.199 0.000 2.418 81 I HA 0.476 4.646 4.170 -0.000 0.000 0.287 81 I C -1.047 174.966 176.117 -0.174 0.000 1.008 81 I CA -0.293 60.956 61.300 -0.086 0.000 1.104 81 I CB 1.642 39.635 38.000 -0.011 0.000 1.264 81 I HN 0.397 nan 8.210 nan 0.000 0.438 82 F N 5.351 125.366 119.950 0.108 0.000 2.399 82 F HA 0.492 5.019 4.527 -0.000 0.000 0.334 82 F C 0.397 176.275 175.800 0.129 0.000 1.097 82 F CA -0.608 57.459 58.000 0.111 0.000 1.076 82 F CB 1.444 40.513 39.000 0.114 0.000 1.162 82 F HN 0.258 nan 8.300 nan 0.000 0.495 83 M N 3.343 123.108 119.600 0.275 0.000 2.063 83 M HA 0.310 4.790 4.480 -0.000 0.000 0.348 83 M C -0.422 176.010 176.300 0.220 0.000 1.180 83 M CA -0.332 55.096 55.300 0.213 0.000 1.059 83 M CB 1.015 33.697 32.600 0.137 0.000 1.544 83 M HN 0.631 nan 8.290 nan 0.000 0.447 84 S N 1.709 117.539 115.700 0.217 0.000 2.537 84 S HA 0.906 5.376 4.470 -0.000 0.000 0.301 84 S C 0.052 174.722 174.600 0.116 0.000 1.092 84 S CA -0.753 57.534 58.200 0.145 0.000 1.048 84 S CB 1.954 65.191 63.200 0.062 0.000 1.053 84 S HN 0.735 nan 8.310 nan 0.000 0.501 85 G N 0.140 108.998 108.800 0.097 0.000 2.945 85 G HA2 0.311 4.271 3.960 -0.000 0.000 0.156 85 G HA3 0.311 4.271 3.960 -0.000 0.000 0.156 85 G C 0.349 175.343 174.900 0.157 0.000 1.375 85 G CA -0.704 44.464 45.100 0.113 0.000 1.039 85 G HN 0.803 nan 8.290 nan 0.000 0.586 86 Y N 0.119 120.419 120.300 0.000 0.000 2.079 86 Y HA 0.016 4.565 4.550 -0.000 0.000 0.267 86 Y C 1.528 177.415 175.900 -0.022 0.000 1.104 86 Y CA 1.287 59.382 58.100 -0.008 0.000 1.086 86 Y CB 0.067 38.522 38.460 -0.008 0.000 0.989 86 Y HN 0.256 nan 8.280 nan 0.000 0.477 87 S N 1.136 116.746 115.700 -0.150 0.000 2.514 87 S HA 0.125 4.595 4.470 -0.000 0.000 0.179 87 S C -0.581 173.961 174.600 -0.098 0.000 1.409 87 S CA -0.502 57.566 58.200 -0.219 0.000 1.138 87 S CB 0.177 63.126 63.200 -0.418 0.000 1.217 87 S HN 0.392 nan 8.310 nan 0.000 0.493 88 D N 1.276 121.657 120.400 -0.032 0.000 2.366 88 D HA 0.037 4.677 4.640 -0.000 0.000 0.205 88 D C 1.847 178.115 176.300 -0.052 0.000 1.022 88 D CA 0.356 54.369 54.000 0.022 0.000 0.868 88 D CB 0.241 41.063 40.800 0.038 0.000 0.953 88 D HN 0.452 nan 8.370 nan 0.000 0.514 89 K N 1.413 121.734 120.400 -0.132 0.000 1.985 89 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 89 K C 1.585 178.089 176.600 -0.160 0.000 1.047 89 K CA 1.289 57.437 56.287 -0.231 0.000 0.932 89 K CB 0.109 32.460 32.500 -0.247 0.000 0.716 89 K HN -0.250 nan 8.250 nan 0.000 0.439 90 E N 0.060 120.199 120.200 -0.103 0.000 2.136 90 E HA -0.245 4.105 4.350 -0.000 0.000 0.202 90 E C 1.695 178.281 176.600 -0.024 0.000 1.019 90 E CA 1.857 58.217 56.400 -0.068 0.000 0.819 90 E CB -0.436 29.226 29.700 -0.063 0.000 0.739 90 E HN 0.547 nan 8.360 nan 0.000 0.458 91 Y N 0.236 120.440 120.300 -0.160 0.000 2.163 91 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 91 Y C 1.959 177.748 175.900 -0.185 0.000 1.136 91 Y CA 1.038 59.047 58.100 -0.153 0.000 1.147 91 Y CB -0.031 38.344 38.460 -0.142 0.000 0.987 91 Y HN -0.011 nan 8.280 nan 0.000 0.509 92 L N 0.603 121.611 121.223 -0.358 0.000 1.990 92 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 92 L C 2.333 178.996 176.870 -0.346 0.000 1.072 92 L CA 2.160 56.702 54.840 -0.497 0.000 0.755 92 L CB -0.603 41.180 42.059 -0.460 0.000 0.889 92 L HN 0.301 nan 8.230 nan 0.000 0.432 93 K N 0.029 120.290 120.400 -0.231 0.000 2.147 93 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 93 K C 2.129 178.631 176.600 -0.163 0.000 1.049 93 K CA 1.279 57.465 56.287 -0.168 0.000 0.936 93 K CB -0.317 32.111 32.500 -0.119 0.000 0.722 93 K HN 0.275 nan 8.250 nan 0.000 0.446 94 A N 1.513 124.244 122.820 -0.148 0.000 2.015 94 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 94 A C 2.294 179.784 177.584 -0.156 0.000 1.163 94 A CA 1.663 53.631 52.037 -0.115 0.000 0.646 94 A CB -0.405 18.570 19.000 -0.042 0.000 0.806 94 A HN 0.344 nan 8.150 nan 0.000 0.448 95 A N -0.713 121.964 122.820 -0.239 0.000 2.014 95 A HA 0.291 4.611 4.320 -0.000 0.000 0.210 95 A C 1.901 179.359 177.584 -0.210 0.000 1.188 95 A CA 0.706 52.603 52.037 -0.232 0.000 0.731 95 A CB -0.122 18.672 19.000 -0.342 0.000 0.858 95 A HN 0.357 nan 8.150 nan 0.000 0.464 96 I N -1.437 118.998 120.570 -0.225 0.000 2.404 96 I HA 0.012 4.182 4.170 -0.000 0.000 0.231 96 I C 1.557 177.516 176.117 -0.263 0.000 1.064 96 I CA 1.626 62.822 61.300 -0.174 0.000 1.383 96 I CB -1.167 36.761 38.000 -0.119 0.000 1.171 96 I HN 0.360 nan 8.210 nan 0.000 0.422 97 K N -0.609 119.628 120.400 -0.271 0.000 8.728 97 K HA -0.221 4.099 4.320 -0.000 0.000 0.494 97 K C -0.194 176.167 176.600 -0.399 0.000 0.410 97 K CA 1.247 57.253 56.287 -0.468 0.000 1.951 97 K CB -1.237 30.735 32.500 -0.881 0.000 0.663 97 K HN 0.240 nan 8.250 nan 0.000 0.974 98 F N 2.100 122.059 119.950 0.014 0.000 2.552 98 F HA 0.654 5.181 4.527 -0.000 0.000 0.369 98 F C -0.522 175.299 175.800 0.037 0.000 1.112 98 F CA -0.670 57.344 58.000 0.024 0.000 1.129 98 F CB 0.981 39.993 39.000 0.019 0.000 1.360 98 F HN 0.127 nan 8.300 nan 0.000 0.473 99 R N 0.492 121.115 120.500 0.205 0.000 3.231 99 R HA 0.515 4.855 4.340 -0.000 0.000 0.279 99 R C -1.246 175.137 176.300 0.139 0.000 0.990 99 R CA -0.811 55.394 56.100 0.176 0.000 0.879 99 R CB 0.885 31.290 30.300 0.175 0.000 1.289 99 R HN 0.475 nan 8.270 nan 0.000 0.529 100 A N 2.312 125.220 122.820 0.147 0.000 3.074 100 A HA 0.264 4.584 4.320 -0.000 0.000 0.251 100 A C 0.734 178.413 177.584 0.159 0.000 1.695 100 A CA -0.340 51.777 52.037 0.133 0.000 1.343 100 A CB -0.784 18.287 19.000 0.118 0.000 1.078 100 A HN 0.575 nan 8.150 nan 0.000 0.644 101 I N 1.206 121.874 120.570 0.164 0.000 3.650 101 I HA -0.203 3.967 4.170 -0.000 0.000 0.313 101 I C 0.774 177.036 176.117 0.242 0.000 1.250 101 I CA 0.958 62.384 61.300 0.210 0.000 1.457 101 I CB -0.586 37.496 38.000 0.137 0.000 1.469 101 I HN 0.467 nan 8.210 nan 0.000 0.532 102 R N 6.324 126.983 120.500 0.266 0.000 2.294 102 R HA 0.508 4.848 4.340 -0.000 0.000 0.319 102 R C -0.733 175.744 176.300 0.295 0.000 0.984 102 R CA -0.528 55.678 56.100 0.177 0.000 0.861 102 R CB 1.743 32.094 30.300 0.085 0.000 1.104 102 R HN 0.491 nan 8.270 nan 0.000 0.451 103 Y N -0.676 119.713 120.300 0.148 0.000 2.677 103 Y HA 0.756 5.306 4.550 -0.000 0.000 0.334 103 Y C -1.462 174.498 175.900 0.101 0.000 1.154 103 Y CA -1.187 57.010 58.100 0.161 0.000 1.070 103 Y CB 1.331 39.876 38.460 0.142 0.000 1.294 103 Y HN 0.119 nan 8.280 nan 0.000 0.475 104 V N 1.949 122.036 119.914 0.288 0.000 2.655 104 V HA 0.240 4.360 4.120 -0.000 0.000 0.301 104 V C -1.041 175.209 176.094 0.259 0.000 1.082 104 V CA -1.020 61.369 62.300 0.148 0.000 0.899 104 V CB 1.695 33.563 31.823 0.075 0.000 1.014 104 V HN 0.791 nan 8.190 nan 0.000 0.429 105 E N 3.441 123.784 120.200 0.240 0.000 2.290 105 E HA 0.267 4.617 4.350 -0.000 0.000 0.277 105 E C -0.351 176.322 176.600 0.122 0.000 1.035 105 E CA -0.433 56.092 56.400 0.207 0.000 0.873 105 E CB 1.422 31.239 29.700 0.196 0.000 1.029 105 E HN 0.503 nan 8.360 nan 0.000 0.419 106 K N 3.078 123.542 120.400 0.107 0.000 2.414 106 K HA 0.111 4.431 4.320 -0.000 0.000 0.272 106 K C -2.191 174.438 176.600 0.048 0.000 0.993 106 K CA -1.202 55.127 56.287 0.070 0.000 0.964 106 K CB -0.200 32.340 32.500 0.068 0.000 0.925 106 K HN 0.168 nan 8.250 nan 0.000 0.487 107 P HA 0.034 nan 4.420 nan 0.000 0.264 107 P C -0.552 176.767 177.300 0.031 0.000 1.229 107 P CA -0.074 63.041 63.100 0.025 0.000 0.780 107 P CB 0.146 31.852 31.700 0.010 0.000 0.808 108 I N 2.956 123.548 120.570 0.037 0.000 2.826 108 I HA -0.099 4.071 4.170 -0.000 0.000 0.295 108 I C 1.087 177.214 176.117 0.018 0.000 1.213 108 I CA 0.941 62.262 61.300 0.035 0.000 1.436 108 I CB 0.052 38.073 38.000 0.036 0.000 1.348 108 I HN 0.348 nan 8.210 nan 0.000 0.570 109 D N 9.003 129.410 120.400 0.012 0.000 2.233 109 D HA 0.275 4.915 4.640 -0.000 0.000 0.240 109 D C -2.032 174.260 176.300 -0.014 0.000 1.074 109 D CA -2.418 51.581 54.000 -0.002 0.000 0.838 109 D CB 1.803 42.601 40.800 -0.003 0.000 1.124 109 D HN 0.147 nan 8.370 nan 0.000 0.475 110 P HA 0.096 nan 4.420 nan 0.000 0.247 110 P C 0.721 177.985 177.300 -0.060 0.000 1.225 110 P CA 0.268 63.340 63.100 -0.046 0.000 0.768 110 P CB 0.526 32.195 31.700 -0.051 0.000 1.020 111 S N -0.438 115.235 115.700 -0.045 0.000 2.427 111 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 111 S C 1.723 176.296 174.600 -0.046 0.000 1.047 111 S CA 0.543 58.715 58.200 -0.048 0.000 0.953 111 S CB -0.239 62.939 63.200 -0.036 0.000 0.824 111 S HN 0.246 nan 8.310 nan 0.000 0.502 112 E N 0.962 121.140 120.200 -0.037 0.000 2.031 112 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 112 E C 1.835 178.411 176.600 -0.040 0.000 0.994 112 E CA 0.954 57.331 56.400 -0.038 0.000 0.800 112 E CB -0.229 29.453 29.700 -0.030 0.000 0.752 112 E HN 0.354 nan 8.360 nan 0.000 0.447 113 I N 0.614 121.163 120.570 -0.035 0.000 2.657 113 I HA -0.262 3.908 4.170 -0.000 0.000 0.261 113 I C 2.306 178.390 176.117 -0.056 0.000 1.212 113 I CA 0.779 62.058 61.300 -0.036 0.000 1.453 113 I CB 0.119 38.097 38.000 -0.036 0.000 1.092 113 I HN 0.153 nan 8.210 nan 0.000 0.452 114 M N -0.394 119.164 119.600 -0.071 0.000 2.514 114 M HA -0.075 4.405 4.480 -0.000 0.000 0.258 114 M C 1.401 177.673 176.300 -0.047 0.000 1.119 114 M CA 1.258 56.508 55.300 -0.083 0.000 1.111 114 M CB 0.005 32.541 32.600 -0.107 0.000 1.390 114 M HN 0.042 nan 8.290 nan 0.000 0.475 115 D N 0.372 120.747 120.400 -0.040 0.000 2.110 115 D HA -0.003 4.637 4.640 -0.000 0.000 0.202 115 D C 2.001 178.289 176.300 -0.019 0.000 0.975 115 D CA 1.620 55.602 54.000 -0.032 0.000 0.839 115 D CB -0.432 40.345 40.800 -0.038 0.000 0.996 115 D HN 0.416 nan 8.370 nan 0.000 0.464 116 A N 1.053 123.860 122.820 -0.022 0.000 1.917 116 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 116 A C 2.412 180.011 177.584 0.025 0.000 1.182 116 A CA 1.226 53.257 52.037 -0.009 0.000 0.633 116 A CB -0.920 18.073 19.000 -0.012 0.000 0.819 116 A HN 0.216 nan 8.150 nan 0.000 0.448 117 L N -1.127 120.120 121.223 0.040 0.000 2.056 117 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 117 L C 2.555 179.483 176.870 0.096 0.000 1.078 117 L CA 1.668 56.581 54.840 0.122 0.000 0.749 117 L CB -0.420 41.741 42.059 0.169 0.000 0.901 117 L HN 0.322 nan 8.230 nan 0.000 0.433 118 K N -0.338 120.081 120.400 0.032 0.000 2.147 118 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 118 K C 2.172 178.763 176.600 -0.014 0.000 1.049 118 K CA 1.334 57.619 56.287 -0.004 0.000 0.936 118 K CB -0.007 32.481 32.500 -0.021 0.000 0.722 118 K HN 0.424 nan 8.250 nan 0.000 0.446 119 Q N -0.467 119.330 119.800 -0.005 0.000 2.134 119 Q HA -0.014 4.325 4.340 -0.000 0.000 0.195 119 Q C 2.174 178.165 176.000 -0.016 0.000 0.958 119 Q CA 0.876 56.669 55.803 -0.017 0.000 0.840 119 Q CB 0.172 28.900 28.738 -0.017 0.000 0.918 119 Q HN 0.139 nan 8.270 nan 0.000 0.467 120 S N 1.505 117.213 115.700 0.014 0.000 2.380 120 S HA -0.253 4.217 4.470 -0.000 0.000 0.229 120 S C 1.966 176.565 174.600 -0.002 0.000 1.050 120 S CA 1.585 59.802 58.200 0.028 0.000 1.100 120 S CB -0.512 62.747 63.200 0.098 0.000 0.984 120 S HN 0.268 nan 8.310 nan 0.000 0.434 121 I N 1.164 121.730 120.570 -0.007 0.000 2.145 121 I HA -0.297 3.873 4.170 -0.000 0.000 0.244 121 I C 2.834 178.894 176.117 -0.096 0.000 1.075 121 I CA 1.481 62.721 61.300 -0.100 0.000 1.332 121 I CB -0.332 37.544 38.000 -0.206 0.000 1.033 121 I HN 0.241 nan 8.210 nan 0.000 0.410 122 Q N 0.315 120.068 119.800 -0.078 0.000 2.030 122 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 122 Q C 2.253 178.189 176.000 -0.108 0.000 0.986 122 Q CA 2.429 58.184 55.803 -0.080 0.000 0.843 122 Q CB -0.761 27.941 28.738 -0.061 0.000 0.904 122 Q HN 0.419 nan 8.270 nan 0.000 0.420 123 T N -0.149 114.327 114.554 -0.128 0.000 2.624 123 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 123 T C 1.800 176.276 174.700 -0.374 0.000 1.041 123 T CA 1.755 63.710 62.100 -0.242 0.000 1.159 123 T CB -0.581 68.157 68.868 -0.216 0.000 0.863 123 T HN 0.098 nan 8.240 nan 0.000 0.434 124 V N 1.489 121.267 119.914 -0.228 0.000 2.255 124 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 124 V C 2.559 178.605 176.094 -0.081 0.000 1.051 124 V CA 1.695 63.914 62.300 -0.135 0.000 1.018 124 V CB -0.722 31.080 31.823 -0.035 0.000 0.641 124 V HN 0.465 nan 8.190 nan 0.000 0.445 125 L N -0.430 120.745 121.223 -0.080 0.000 2.021 125 L HA -0.310 4.030 4.340 -0.000 0.000 0.215 125 L C 2.688 179.538 176.870 -0.034 0.000 1.074 125 L CA 2.138 56.947 54.840 -0.051 0.000 0.760 125 L CB -0.741 41.281 42.059 -0.061 0.000 0.889 125 L HN 0.412 nan 8.230 nan 0.000 0.433 126 Q N 0.047 119.807 119.800 -0.067 0.000 2.014 126 Q HA -0.245 4.095 4.340 -0.000 0.000 0.207 126 Q C 2.034 178.063 176.000 0.049 0.000 0.993 126 Q CA 2.104 57.886 55.803 -0.035 0.000 0.850 126 Q CB -0.488 28.201 28.738 -0.082 0.000 0.916 126 Q HN 0.561 nan 8.270 nan 0.000 0.417 127 H N -0.551 118.525 119.070 0.010 0.000 2.319 127 H HA -0.133 4.423 4.556 -0.000 0.000 0.297 127 H C 1.949 177.284 175.328 0.011 0.000 1.097 127 H CA 1.159 57.216 56.048 0.015 0.000 1.285 127 H CB 0.096 29.872 29.762 0.023 0.000 1.368 127 H HN 0.425 nan 8.280 nan 0.000 0.495 128 Q N -0.012 119.868 119.800 0.133 0.000 2.576 128 Q HA -0.074 4.266 4.340 -0.000 0.000 0.218 128 Q C 2.041 178.070 176.000 0.048 0.000 0.983 128 Q CA 0.492 56.337 55.803 0.071 0.000 0.920 128 Q CB 0.172 28.933 28.738 0.037 0.000 0.973 128 Q HN 0.482 nan 8.270 nan 0.000 0.528 129 A N -0.392 122.459 122.820 0.052 0.000 2.132 129 A HA 0.017 4.337 4.320 -0.000 0.000 0.213 129 A C 0.583 178.187 177.584 0.032 0.000 1.154 129 A CA 0.471 52.527 52.037 0.033 0.000 0.753 129 A CB 0.384 19.398 19.000 0.024 0.000 0.826 129 A HN 0.200 nan 8.150 nan 0.000 0.469 130 Q N 0.000 119.825 119.800 0.041 0.000 2.315 130 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 130 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 130 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 130 Q HN 0.000 nan 8.270 nan 0.000 0.481