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 3p56_1_E DATA FIRST_RESID 12 DATA SEQUENCE GARQHVFLVS EYLKDASXXX XXGLMFVKLV NPCXXXXAIY LFNMCLQQLF DATA SEQUENCE EVKVFKEKHH SWFINQSVQS GGLLHFATPV DPLFLLLHYL IKADKXXXXX DATA SEQUENCE XXXXXXXXXX XPNCILLLKL PGLEKLLHHV TXXXXXXXXX XXKYYKYSKE DATA SEQUENCE KTLKWLEKKV NQTVAALKTN NVNXXXXXXX XXXXXXXXXX XXXXEDYIRY DATA SEQUENCE AHGLISDYIP KELSD 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.898 174.900 -0.003 0.000 0.946 12 G CA 0.000 45.102 45.100 0.003 0.000 0.502 13 A N -0.316 122.498 122.820 -0.009 0.000 2.313 13 A HA 0.717 5.037 4.320 -0.000 0.000 0.261 13 A C 0.766 178.328 177.584 -0.037 0.000 1.090 13 A CA -0.119 51.907 52.037 -0.018 0.000 0.807 13 A CB 0.406 19.396 19.000 -0.017 0.000 1.055 13 A HN 0.829 nan 8.150 nan 0.000 0.492 14 R N 0.624 121.089 120.500 -0.057 0.000 2.442 14 R HA 0.223 4.563 4.340 -0.000 0.000 0.291 14 R C -0.670 175.508 176.300 -0.203 0.000 1.069 14 R CA 0.258 56.282 56.100 -0.126 0.000 1.022 14 R CB 0.201 30.426 30.300 -0.124 0.000 0.976 14 R HN 0.807 nan 8.270 nan 0.000 0.443 15 Q N 2.832 122.481 119.800 -0.251 0.000 2.342 15 Q HA 0.335 4.675 4.340 -0.000 0.000 0.267 15 Q C -1.113 174.661 176.000 -0.377 0.000 1.038 15 Q CA -0.878 54.787 55.803 -0.231 0.000 0.832 15 Q CB 2.438 31.114 28.738 -0.104 0.000 1.323 15 Q HN 0.594 nan 8.270 nan 0.000 0.448 16 H N 0.853 119.920 119.070 -0.006 0.000 2.589 16 H HA 0.280 4.836 4.556 -0.000 0.000 0.335 16 H C -0.913 174.441 175.328 0.044 0.000 1.019 16 H CA -0.502 55.571 56.048 0.042 0.000 1.213 16 H CB 1.527 31.281 29.762 -0.013 0.000 1.472 16 H HN 0.297 nan 8.280 nan 0.000 0.508 17 V N 5.612 125.578 119.914 0.088 0.000 2.339 17 V HA 0.137 4.257 4.120 -0.000 0.000 0.261 17 V C 0.065 176.131 176.094 -0.046 0.000 1.058 17 V CA -0.206 61.998 62.300 -0.159 0.000 0.897 17 V CB -0.794 30.612 31.823 -0.695 0.000 1.052 17 V HN 0.455 nan 8.190 nan 0.000 0.480 18 F N 4.077 123.970 119.950 -0.097 0.000 2.440 18 F HA 0.636 5.163 4.527 -0.000 0.000 0.328 18 F C 0.256 175.962 175.800 -0.155 0.000 1.070 18 F CA -0.686 57.259 58.000 -0.092 0.000 1.011 18 F CB 1.835 40.790 39.000 -0.075 0.000 1.226 18 F HN 0.229 nan 8.300 nan 0.000 0.491 19 L N 3.942 125.183 121.223 0.029 0.000 2.457 19 L HA 0.374 4.714 4.340 -0.000 0.000 0.252 19 L C -1.172 175.757 176.870 0.098 0.000 1.132 19 L CA -0.510 54.328 54.840 -0.004 0.000 0.938 19 L CB 0.832 42.818 42.059 -0.122 0.000 1.246 19 L HN 0.261 nan 8.230 nan 0.000 0.476 20 V N 0.290 120.246 119.914 0.069 0.000 2.785 20 V HA 0.498 4.618 4.120 -0.000 0.000 0.300 20 V C 1.099 177.143 176.094 -0.083 0.000 1.062 20 V CA -0.496 61.789 62.300 -0.026 0.000 1.029 20 V CB 1.361 33.121 31.823 -0.105 0.000 1.024 20 V HN 0.778 nan 8.190 nan 0.000 0.477 21 S N 1.698 117.286 115.700 -0.186 0.000 2.560 21 S HA 0.415 4.885 4.470 -0.000 0.000 0.284 21 S C 1.422 175.909 174.600 -0.189 0.000 1.327 21 S CA 0.306 58.403 58.200 -0.173 0.000 1.055 21 S CB 0.064 63.087 63.200 -0.296 0.000 0.868 21 S HN 1.159 nan 8.310 nan 0.000 0.506 22 E N 1.128 121.310 120.200 -0.029 0.000 2.209 22 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 22 E C 1.432 178.055 176.600 0.038 0.000 0.993 22 E CA 1.958 58.367 56.400 0.016 0.000 0.819 22 E CB -1.370 28.372 29.700 0.071 0.000 0.745 22 E HN 1.171 nan 8.360 nan 0.000 0.477 23 Y N -1.314 118.987 120.300 0.001 0.000 2.583 23 Y HA 0.279 4.829 4.550 -0.000 0.000 0.293 23 Y C 1.852 177.744 175.900 -0.012 0.000 1.157 23 Y CA 0.134 58.238 58.100 0.005 0.000 1.315 23 Y CB 0.150 38.627 38.460 0.029 0.000 1.021 23 Y HN 0.098 nan 8.280 nan 0.000 0.536 24 L N 1.094 122.139 121.223 -0.296 0.000 2.552 24 L HA 0.014 4.354 4.340 -0.000 0.000 0.227 24 L C 2.094 178.893 176.870 -0.117 0.000 1.146 24 L CA 1.094 55.780 54.840 -0.257 0.000 0.858 24 L CB -0.654 41.176 42.059 -0.382 0.000 0.969 24 L HN 0.415 nan 8.230 nan 0.000 0.451 25 K N 0.548 120.910 120.400 -0.064 0.000 2.098 25 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 25 K C 0.118 176.714 176.600 -0.007 0.000 1.051 25 K CA 0.490 56.757 56.287 -0.033 0.000 0.957 25 K CB 0.282 32.771 32.500 -0.018 0.000 0.738 25 K HN 0.412 nan 8.250 nan 0.000 0.447 26 D N -1.213 119.199 120.400 0.020 0.000 2.264 26 D HA 0.203 4.843 4.640 -0.000 0.000 0.249 26 D C 0.136 176.457 176.300 0.034 0.000 1.070 26 D CA -0.333 53.686 54.000 0.031 0.000 0.912 26 D CB 1.686 42.514 40.800 0.047 0.000 1.193 26 D HN 0.045 nan 8.370 nan 0.000 0.427 27 A N 1.313 124.148 122.820 0.024 0.000 2.147 27 A HA 0.356 4.676 4.320 -0.000 0.000 0.211 27 A C 1.615 179.217 177.584 0.030 0.000 1.160 27 A CA 0.512 52.562 52.037 0.023 0.000 0.781 27 A CB -0.933 18.073 19.000 0.011 0.000 0.842 27 A HN 0.758 nan 8.150 nan 0.000 0.475 35 L N -0.098 121.097 121.223 -0.048 0.000 2.334 35 L HA 1.066 5.406 4.340 -0.000 0.000 0.276 35 L C 0.332 177.134 176.870 -0.114 0.000 1.014 35 L CA -0.296 54.483 54.840 -0.102 0.000 0.815 35 L CB 0.424 42.373 42.059 -0.182 0.000 1.268 35 L HN 1.812 nan 8.230 nan 0.000 0.428 36 M N 2.163 121.669 119.600 -0.156 0.000 2.501 36 M HA 0.902 5.382 4.480 -0.000 0.000 0.293 36 M C -1.322 174.871 176.300 -0.178 0.000 1.192 36 M CA -0.590 54.659 55.300 -0.085 0.000 0.886 36 M CB 1.306 33.903 32.600 -0.005 0.000 1.710 36 M HN 0.719 nan 8.290 nan 0.000 0.457 37 F N 2.634 122.587 119.950 0.005 0.000 2.404 37 F HA 0.784 5.311 4.527 -0.000 0.000 0.354 37 F C 0.501 176.328 175.800 0.046 0.000 1.122 37 F CA -0.643 57.372 58.000 0.024 0.000 1.080 37 F CB 1.402 40.385 39.000 -0.029 0.000 1.131 37 F HN 0.908 nan 8.300 nan 0.000 0.471 38 V N 1.055 121.110 119.914 0.236 0.000 2.823 38 V HA 0.813 4.933 4.120 -0.000 0.000 0.312 38 V C -0.485 175.744 176.094 0.226 0.000 1.072 38 V CA -1.337 61.074 62.300 0.186 0.000 0.937 38 V CB 1.486 33.388 31.823 0.132 0.000 1.013 38 V HN 0.630 nan 8.190 nan 0.000 0.430 39 K N 3.476 123.981 120.400 0.174 0.000 2.206 39 K HA 0.866 5.186 4.320 -0.000 0.000 0.268 39 K C -0.557 176.157 176.600 0.189 0.000 1.111 39 K CA 0.424 56.817 56.287 0.175 0.000 0.955 39 K CB 0.184 32.749 32.500 0.108 0.000 1.406 39 K HN 2.448 nan 8.250 nan 0.000 0.427 40 L N 0.961 122.364 121.223 0.300 0.000 2.322 40 L HA 0.889 5.229 4.340 -0.000 0.000 0.279 40 L C 0.950 177.951 176.870 0.218 0.000 1.036 40 L CA -0.825 54.139 54.840 0.207 0.000 0.807 40 L CB 0.413 42.517 42.059 0.074 0.000 1.226 40 L HN 1.196 nan 8.230 nan 0.000 0.433 41 V N 2.111 122.064 119.914 0.066 0.000 2.584 41 V HA 0.131 4.251 4.120 -0.000 0.000 0.303 41 V C 0.902 177.010 176.094 0.022 0.000 1.035 41 V CA 0.173 62.457 62.300 -0.027 0.000 1.172 41 V CB -0.039 31.643 31.823 -0.235 0.000 0.896 41 V HN 1.060 nan 8.190 nan 0.000 0.486 42 N N 5.529 124.285 118.700 0.093 0.000 2.468 42 N HA 0.147 4.887 4.740 -0.000 0.000 0.265 42 N C -1.332 174.226 175.510 0.080 0.000 1.199 42 N CA -1.009 52.130 53.050 0.149 0.000 0.928 42 N CB 1.639 40.194 38.487 0.114 0.000 1.059 42 N HN 0.574 nan 8.380 nan 0.000 0.467 43 P HA -0.044 nan 4.420 nan 0.000 0.216 43 P C 0.832 178.195 177.300 0.106 0.000 1.150 43 P CA 0.469 63.648 63.100 0.132 0.000 0.837 43 P CB 0.210 32.030 31.700 0.200 0.000 0.786 50 I N 1.269 121.753 120.570 -0.143 0.000 2.441 50 I HA 0.614 4.784 4.170 -0.000 0.000 0.287 50 I C -1.218 174.758 176.117 -0.234 0.000 1.049 50 I CA 0.257 61.527 61.300 -0.050 0.000 1.381 50 I CB -0.047 37.971 38.000 0.030 0.000 1.409 50 I HN 0.446 nan 8.210 nan 0.000 0.523 51 Y N 6.477 126.891 120.300 0.189 0.000 2.492 51 Y HA 0.541 5.091 4.550 -0.000 0.000 0.346 51 Y C -0.850 175.132 175.900 0.137 0.000 0.997 51 Y CA -1.030 57.173 58.100 0.171 0.000 1.025 51 Y CB 1.729 40.258 38.460 0.115 0.000 1.263 51 Y HN 0.479 nan 8.280 nan 0.000 0.454 52 L N 3.582 124.938 121.223 0.222 0.000 2.295 52 L HA 0.875 5.215 4.340 -0.000 0.000 0.285 52 L C -1.089 175.845 176.870 0.106 0.000 1.035 52 L CA -0.386 54.365 54.840 -0.147 0.000 0.806 52 L CB 0.108 41.904 42.059 -0.439 0.000 1.214 52 L HN 0.560 nan 8.230 nan 0.000 0.426 53 F N 2.141 122.084 119.950 -0.013 0.000 2.556 53 F HA 0.667 5.194 4.527 -0.000 0.000 0.314 53 F C -0.441 175.381 175.800 0.037 0.000 1.106 53 F CA -1.291 56.742 58.000 0.055 0.000 0.911 53 F CB 1.192 40.198 39.000 0.010 0.000 1.190 53 F HN 0.654 nan 8.300 nan 0.000 0.448 54 N N 2.502 121.267 118.700 0.108 0.000 2.498 54 N HA 0.653 5.393 4.740 -0.000 0.000 0.287 54 N C 0.825 176.357 175.510 0.037 0.000 1.097 54 N CA -0.608 52.498 53.050 0.093 0.000 0.973 54 N CB 1.845 40.453 38.487 0.201 0.000 1.153 54 N HN 0.655 nan 8.380 nan 0.000 0.472 55 M N 0.446 120.059 119.600 0.022 0.000 2.718 55 M HA 0.190 4.670 4.480 -0.000 0.000 0.259 55 M C 2.214 178.523 176.300 0.015 0.000 1.240 55 M CA 0.519 55.825 55.300 0.009 0.000 1.210 55 M CB -1.556 31.045 32.600 0.002 0.000 1.281 55 M HN 0.699 nan 8.290 nan 0.000 0.515 56 C N 0.832 120.146 119.300 0.024 0.000 2.457 56 C HA 0.350 4.810 4.460 -0.000 0.000 0.278 56 C C 2.806 177.819 174.990 0.038 0.000 1.309 56 C CA 1.994 61.028 59.018 0.026 0.000 1.735 56 C CB -1.483 26.273 27.740 0.027 0.000 1.992 56 C HN 0.432 nan 8.230 nan 0.000 0.493 57 L N -1.660 119.601 121.223 0.064 0.000 2.463 57 L HA 0.627 4.967 4.340 -0.000 0.000 0.219 57 L C 1.772 178.674 176.870 0.054 0.000 1.088 57 L CA 2.492 57.382 54.840 0.083 0.000 0.849 57 L CB -2.093 40.068 42.059 0.171 0.000 1.012 57 L HN 1.976 nan 8.230 nan 0.000 0.468 58 Q N -1.057 118.765 119.800 0.038 0.000 2.420 58 Q HA 0.383 4.723 4.340 -0.000 0.000 0.359 58 Q C -0.023 175.956 176.000 -0.035 0.000 1.403 58 Q CA 1.569 57.370 55.803 -0.003 0.000 0.982 58 Q CB -2.920 25.807 28.738 -0.018 0.000 1.137 58 Q HN 2.775 nan 8.270 nan 0.000 0.317 59 Q N -2.433 117.324 119.800 -0.072 0.000 2.426 59 Q HA 1.080 5.420 4.340 -0.000 0.000 0.278 59 Q C -0.390 175.368 176.000 -0.403 0.000 1.007 59 Q CA 0.284 55.940 55.803 -0.246 0.000 0.850 59 Q CB 0.614 29.174 28.738 -0.297 0.000 1.427 59 Q HN 2.420 nan 8.270 nan 0.000 0.391 60 L N 1.263 122.210 121.223 -0.460 0.000 2.307 60 L HA 1.043 5.383 4.340 -0.000 0.000 0.284 60 L C -0.528 176.063 176.870 -0.465 0.000 1.023 60 L CA -0.936 53.705 54.840 -0.332 0.000 0.810 60 L CB 0.262 42.223 42.059 -0.164 0.000 1.231 60 L HN 0.820 nan 8.230 nan 0.000 0.423 61 F N 0.904 120.909 119.950 0.092 0.000 2.551 61 F HA 0.669 5.196 4.527 -0.000 0.000 0.316 61 F C 0.507 176.452 175.800 0.241 0.000 1.089 61 F CA -0.871 57.207 58.000 0.129 0.000 0.915 61 F CB 1.968 41.008 39.000 0.067 0.000 1.186 61 F HN 0.790 nan 8.300 nan 0.000 0.456 62 E N 0.824 121.275 120.200 0.418 0.000 2.250 62 E HA 0.726 5.076 4.350 -0.000 0.000 0.269 62 E C -1.554 175.167 176.600 0.202 0.000 1.018 62 E CA -0.896 55.691 56.400 0.311 0.000 0.873 62 E CB 2.045 31.904 29.700 0.264 0.000 1.134 62 E HN 0.347 nan 8.360 nan 0.000 0.403 63 V N 1.799 121.749 119.914 0.060 0.000 2.435 63 V HA 0.405 4.525 4.120 -0.000 0.000 0.290 63 V C -0.203 175.939 176.094 0.080 0.000 1.030 63 V CA -0.879 61.503 62.300 0.138 0.000 0.881 63 V CB 1.327 33.255 31.823 0.176 0.000 0.983 63 V HN 0.596 nan 8.190 nan 0.000 0.445 64 K N 3.271 123.762 120.400 0.152 0.000 2.471 64 K HA 0.618 4.938 4.320 -0.000 0.000 0.252 64 K C -1.363 175.360 176.600 0.205 0.000 0.938 64 K CA -0.525 55.851 56.287 0.148 0.000 0.796 64 K CB 2.509 35.078 32.500 0.115 0.000 1.161 64 K HN 0.465 nan 8.250 nan 0.000 0.425 65 V N 3.403 123.376 119.914 0.098 0.000 2.435 65 V HA 0.383 4.503 4.120 -0.000 0.000 0.290 65 V C -0.293 175.855 176.094 0.089 0.000 1.030 65 V CA -1.017 61.266 62.300 -0.029 0.000 0.881 65 V CB 1.110 32.861 31.823 -0.122 0.000 0.983 65 V HN 0.622 nan 8.190 nan 0.000 0.445 66 F N 4.624 124.555 119.950 -0.032 0.000 2.368 66 F HA 0.642 5.169 4.527 -0.000 0.000 0.362 66 F C 0.259 176.019 175.800 -0.066 0.000 1.137 66 F CA -0.754 57.258 58.000 0.019 0.000 1.161 66 F CB 0.034 39.114 39.000 0.133 0.000 1.265 66 F HN 0.527 nan 8.300 nan 0.000 0.530 67 K N 5.363 125.485 120.400 -0.464 0.000 2.464 67 K HA 0.431 4.751 4.320 -0.000 0.000 0.252 67 K C -0.871 175.402 176.600 -0.545 0.000 1.000 67 K CA -0.670 55.333 56.287 -0.473 0.000 0.951 67 K CB 0.901 33.262 32.500 -0.232 0.000 1.183 67 K HN 0.812 nan 8.250 nan 0.000 0.445 68 E N 1.400 121.181 120.200 -0.698 0.000 2.183 68 E HA 0.535 4.885 4.350 -0.000 0.000 0.271 68 E C -0.229 176.246 176.600 -0.210 0.000 0.919 68 E CA -0.645 55.501 56.400 -0.423 0.000 0.781 68 E CB 1.117 30.552 29.700 -0.442 0.000 1.140 68 E HN 0.625 nan 8.360 nan 0.000 0.402 69 K N 2.791 123.079 120.400 -0.186 0.000 2.447 69 K HA 0.063 4.383 4.320 -0.000 0.000 0.281 69 K C -0.495 175.932 176.600 -0.288 0.000 1.031 69 K CA 0.671 56.761 56.287 -0.328 0.000 1.019 69 K CB -0.719 31.566 32.500 -0.359 0.000 0.918 69 K HN 0.859 nan 8.250 nan 0.000 0.476 70 H N 0.120 119.130 119.070 -0.101 0.000 3.195 70 H HA -0.120 4.436 4.556 -0.000 0.000 0.330 70 H C -0.319 174.812 175.328 -0.329 0.000 1.015 70 H CA 0.975 56.916 56.048 -0.178 0.000 1.043 70 H CB -1.528 28.122 29.762 -0.186 0.000 1.581 70 H HN 0.847 nan 8.280 nan 0.000 0.365 71 H N 0.626 119.624 119.070 -0.121 0.000 3.079 71 H HA 0.580 5.136 4.556 -0.000 0.000 0.356 71 H C -0.757 174.412 175.328 -0.265 0.000 1.221 71 H CA -0.211 55.702 56.048 -0.226 0.000 1.185 71 H CB 2.225 31.813 29.762 -0.289 0.000 1.882 71 H HN 0.515 nan 8.280 nan 0.000 0.543 72 S N 1.288 116.855 115.700 -0.223 0.000 2.543 72 S HA 0.404 4.874 4.470 -0.000 0.000 0.273 72 S C -1.289 173.112 174.600 -0.332 0.000 1.152 72 S CA -1.000 57.055 58.200 -0.242 0.000 0.910 72 S CB 1.470 64.554 63.200 -0.194 0.000 1.105 72 S HN 0.459 nan 8.310 nan 0.000 0.465 73 W N 1.314 122.569 121.300 -0.076 0.000 2.283 73 W HA 0.651 5.311 4.660 -0.000 0.000 0.341 73 W C -0.295 176.231 176.519 0.012 0.000 1.206 73 W CA -0.712 56.617 57.345 -0.027 0.000 1.294 73 W CB 0.596 30.070 29.460 0.024 0.000 1.154 73 W HN 0.567 nan 8.180 nan 0.000 0.613 74 F N 2.962 123.109 119.950 0.328 0.000 2.531 74 F HA 0.382 4.909 4.527 -0.000 0.000 0.333 74 F C -0.273 175.620 175.800 0.155 0.000 1.292 74 F CA -1.845 56.264 58.000 0.181 0.000 1.184 74 F CB -0.297 38.778 39.000 0.125 0.000 1.426 74 F HN 0.001 nan 8.300 nan 0.000 0.559 75 I N 3.759 124.512 120.570 0.304 0.000 2.421 75 I HA 0.024 4.194 4.170 -0.000 0.000 0.291 75 I C 1.216 177.386 176.117 0.088 0.000 1.089 75 I CA 0.380 61.764 61.300 0.140 0.000 1.354 75 I CB -0.034 37.999 38.000 0.056 0.000 1.413 75 I HN 0.481 nan 8.210 nan 0.000 0.513 76 N N 4.598 123.332 118.700 0.056 0.000 2.776 76 N HA -0.310 4.430 4.740 -0.000 0.000 0.168 76 N C 0.533 176.033 175.510 -0.017 0.000 0.289 76 N CA 1.856 54.915 53.050 0.015 0.000 1.789 76 N CB -0.401 38.088 38.487 0.004 0.000 1.284 76 N HN 0.633 nan 8.380 nan 0.000 0.405 77 Q N 0.999 120.789 119.800 -0.016 0.000 2.215 77 Q HA 0.361 4.701 4.340 -0.000 0.000 0.337 77 Q C -0.810 175.185 176.000 -0.009 0.000 0.887 77 Q CA 0.019 55.797 55.803 -0.041 0.000 1.134 77 Q CB 0.850 29.565 28.738 -0.037 0.000 1.303 77 Q HN 0.562 nan 8.270 nan 0.000 0.421 78 S N -2.135 113.588 115.700 0.039 0.000 2.537 78 S HA 0.574 5.044 4.470 -0.000 0.000 0.271 78 S C -0.958 173.767 174.600 0.209 0.000 1.148 78 S CA -0.760 57.494 58.200 0.090 0.000 0.868 78 S CB 2.315 65.552 63.200 0.062 0.000 1.115 78 S HN -0.006 nan 8.310 nan 0.000 0.461 79 V N 1.507 121.557 119.914 0.226 0.000 2.532 79 V HA 0.795 4.915 4.120 -0.000 0.000 0.295 79 V C -1.083 175.110 176.094 0.165 0.000 1.041 79 V CA -0.166 62.303 62.300 0.281 0.000 0.926 79 V CB 1.710 33.708 31.823 0.291 0.000 0.992 79 V HN 1.034 nan 8.190 nan 0.000 0.457 80 Q N 4.031 123.933 119.800 0.170 0.000 2.414 80 Q HA 0.421 4.761 4.340 -0.000 0.000 0.256 80 Q C -0.377 175.703 176.000 0.132 0.000 0.974 80 Q CA -0.329 55.560 55.803 0.144 0.000 0.723 80 Q CB 1.635 30.472 28.738 0.164 0.000 1.281 80 Q HN 0.971 nan 8.270 nan 0.000 0.470 81 S N 1.469 117.205 115.700 0.060 0.000 2.584 81 S HA 0.669 5.139 4.470 -0.000 0.000 0.270 81 S C 1.109 175.727 174.600 0.029 0.000 1.346 81 S CA 0.370 58.581 58.200 0.018 0.000 1.018 81 S CB 1.293 64.494 63.200 0.001 0.000 0.899 81 S HN 1.402 nan 8.310 nan 0.000 0.542 82 G N 0.985 109.777 108.800 -0.014 0.000 2.475 82 G HA2 0.133 4.093 3.960 -0.000 0.000 0.209 82 G HA3 0.133 4.093 3.960 -0.000 0.000 0.209 82 G C 1.097 175.958 174.900 -0.066 0.000 1.127 82 G CA 0.367 45.449 45.100 -0.030 0.000 0.681 82 G HN 2.449 nan 8.290 nan 0.000 0.517 83 G N 0.222 108.998 108.800 -0.041 0.000 2.289 83 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.280 83 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.280 83 G C 0.176 175.090 174.900 0.023 0.000 1.089 83 G CA 0.569 45.532 45.100 -0.228 0.000 0.939 83 G HN 1.433 nan 8.290 nan 0.000 0.499 84 L N -0.468 120.888 121.223 0.222 0.000 2.290 84 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 84 L C 0.403 177.310 176.870 0.063 0.000 1.078 84 L CA -0.938 53.918 54.840 0.026 0.000 0.815 84 L CB 1.333 43.338 42.059 -0.090 0.000 1.162 84 L HN 0.183 nan 8.230 nan 0.000 0.435 85 L N 4.007 125.204 121.223 -0.044 0.000 2.316 85 L HA 0.407 4.747 4.340 -0.000 0.000 0.280 85 L C -0.537 175.964 176.870 -0.614 0.000 1.006 85 L CA -0.110 54.609 54.840 -0.202 0.000 0.836 85 L CB 0.786 42.865 42.059 0.033 0.000 1.221 85 L HN 0.435 nan 8.230 nan 0.000 0.418 86 H N 4.618 123.319 119.070 -0.616 0.000 2.487 86 H HA 0.548 5.104 4.556 -0.000 0.000 0.333 86 H C -1.146 173.690 175.328 -0.821 0.000 1.114 86 H CA 0.184 55.743 56.048 -0.814 0.000 1.310 86 H CB 0.864 29.618 29.762 -1.680 0.000 1.462 86 H HN 0.406 nan 8.280 nan 0.000 0.516 87 F N 0.470 120.342 119.950 -0.130 0.000 2.529 87 F HA 0.498 5.025 4.527 -0.000 0.000 0.320 87 F C -0.065 175.810 175.800 0.125 0.000 1.118 87 F CA -1.094 56.915 58.000 0.014 0.000 0.915 87 F CB 1.678 40.684 39.000 0.010 0.000 1.161 87 F HN 0.603 nan 8.300 nan 0.000 0.445 88 A N 2.320 125.338 122.820 0.330 0.000 2.880 88 A HA 0.521 4.841 4.320 -0.000 0.000 0.328 88 A C -0.045 177.647 177.584 0.179 0.000 1.440 88 A CA -0.505 51.670 52.037 0.231 0.000 1.068 88 A CB -0.821 18.222 19.000 0.072 0.000 1.163 88 A HN 0.693 nan 8.150 nan 0.000 0.510 89 T N 0.343 115.053 114.554 0.260 0.000 2.875 89 T HA 0.628 4.978 4.350 -0.000 0.000 0.284 89 T C -2.797 172.125 174.700 0.369 0.000 0.995 89 T CA -2.096 60.157 62.100 0.256 0.000 1.060 89 T CB 1.289 70.249 68.868 0.153 0.000 0.967 89 T HN 0.253 nan 8.240 nan 0.000 0.476 90 P HA 0.433 nan 4.420 nan 0.000 0.272 90 P C -0.927 176.440 177.300 0.111 0.000 1.240 90 P CA -0.608 62.651 63.100 0.266 0.000 0.791 90 P CB 0.544 32.365 31.700 0.202 0.000 0.978 91 V N 1.075 120.993 119.914 0.007 0.000 2.808 91 V HA 0.205 4.325 4.120 -0.000 0.000 0.308 91 V C -0.691 175.421 176.094 0.030 0.000 1.099 91 V CA -0.600 61.717 62.300 0.029 0.000 0.920 91 V CB 2.238 34.109 31.823 0.081 0.000 1.014 91 V HN 0.519 nan 8.190 nan 0.000 0.425 92 D N 5.997 126.485 120.400 0.146 0.000 2.325 92 D HA 0.267 4.907 4.640 -0.000 0.000 0.251 92 D C -1.725 174.718 176.300 0.238 0.000 1.196 92 D CA -1.517 52.617 54.000 0.224 0.000 0.866 92 D CB 2.292 43.346 40.800 0.424 0.000 1.101 92 D HN 0.245 nan 8.370 nan 0.000 0.476 93 P HA -0.127 nan 4.420 nan 0.000 0.222 93 P C 1.482 178.777 177.300 -0.009 0.000 1.142 93 P CA 0.142 63.242 63.100 0.001 0.000 0.788 93 P CB 0.318 31.972 31.700 -0.077 0.000 0.767 94 L N -2.097 119.108 121.223 -0.029 0.000 2.187 94 L HA -0.127 4.213 4.340 -0.000 0.000 0.213 94 L C 1.899 178.635 176.870 -0.224 0.000 1.100 94 L CA 1.730 56.422 54.840 -0.248 0.000 0.765 94 L CB -1.313 40.476 42.059 -0.449 0.000 0.904 94 L HN -0.041 nan 8.230 nan 0.000 0.437 95 F N -1.957 118.047 119.950 0.090 0.000 2.219 95 F HA -0.025 4.502 4.527 -0.000 0.000 0.294 95 F C 2.418 178.256 175.800 0.064 0.000 1.086 95 F CA 1.120 59.202 58.000 0.136 0.000 1.330 95 F CB -0.951 38.147 39.000 0.164 0.000 1.047 95 F HN 0.028 nan 8.300 nan 0.000 0.495 96 L N 0.397 121.733 121.223 0.188 0.000 2.027 96 L HA 0.058 4.398 4.340 -0.000 0.000 0.206 96 L C 2.655 179.555 176.870 0.050 0.000 1.074 96 L CA 2.160 57.037 54.840 0.062 0.000 0.745 96 L CB -1.986 40.013 42.059 -0.100 0.000 0.898 96 L HN 0.274 nan 8.230 nan 0.000 0.433 97 L N -1.727 119.465 121.223 -0.052 0.000 2.478 97 L HA 0.276 4.616 4.340 -0.000 0.000 0.223 97 L C 2.555 179.344 176.870 -0.135 0.000 1.140 97 L CA 1.665 56.414 54.840 -0.152 0.000 0.842 97 L CB -1.403 40.533 42.059 -0.205 0.000 0.953 97 L HN 0.627 nan 8.230 nan 0.000 0.452 98 L N -0.500 120.690 121.223 -0.055 0.000 2.083 98 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 98 L C 2.940 179.827 176.870 0.029 0.000 1.083 98 L CA 2.049 56.873 54.840 -0.027 0.000 0.752 98 L CB -0.329 41.734 42.059 0.006 0.000 0.899 98 L HN 0.895 nan 8.230 nan 0.000 0.433 99 H N -3.158 115.950 119.070 0.064 0.000 2.489 99 H HA -0.273 4.283 4.556 -0.000 0.000 0.293 99 H C 1.920 177.296 175.328 0.081 0.000 1.066 99 H CA 1.796 57.885 56.048 0.068 0.000 1.305 99 H CB -0.773 29.031 29.762 0.069 0.000 1.386 99 H HN 0.467 nan 8.280 nan 0.000 0.551 100 Y N 0.884 120.875 120.300 -0.515 0.000 2.352 100 Y HA 0.024 4.574 4.550 -0.000 0.000 0.292 100 Y C 2.356 178.171 175.900 -0.142 0.000 1.136 100 Y CA 1.999 59.890 58.100 -0.349 0.000 1.227 100 Y CB 0.057 38.295 38.460 -0.370 0.000 0.991 100 Y HN 0.370 nan 8.280 nan 0.000 0.545 101 L N -1.676 119.539 121.223 -0.014 0.000 2.858 101 L HA 0.404 4.744 4.340 -0.000 0.000 0.251 101 L C 1.995 178.856 176.870 -0.015 0.000 1.149 101 L CA 0.886 55.711 54.840 -0.024 0.000 0.955 101 L CB -1.583 40.492 42.059 0.027 0.000 1.289 101 L HN 0.265 nan 8.230 nan 0.000 0.542 102 I N -0.418 120.156 120.570 0.006 0.000 2.439 102 I HA 0.105 4.275 4.170 -0.000 0.000 0.251 102 I C 2.797 178.926 176.117 0.021 0.000 1.139 102 I CA 2.310 63.627 61.300 0.028 0.000 1.438 102 I CB -1.406 36.633 38.000 0.065 0.000 1.085 102 I HN 0.574 nan 8.210 nan 0.000 0.427 103 K N 0.761 121.166 120.400 0.008 0.000 2.147 103 K HA 0.243 4.563 4.320 -0.000 0.000 0.205 103 K C 2.429 179.021 176.600 -0.014 0.000 1.049 103 K CA 1.658 57.945 56.287 0.000 0.000 0.936 103 K CB -1.310 31.184 32.500 -0.010 0.000 0.722 103 K HN 1.199 nan 8.250 nan 0.000 0.446 104 A N -0.271 122.533 122.820 -0.027 0.000 1.970 104 A HA 0.250 4.570 4.320 -0.000 0.000 0.216 104 A C 2.125 179.705 177.584 -0.007 0.000 1.170 104 A CA 2.372 54.395 52.037 -0.024 0.000 0.645 104 A CB -0.684 18.295 19.000 -0.034 0.000 0.816 104 A HN 1.390 nan 8.150 nan 0.000 0.447 105 D N -2.826 117.574 120.400 0.001 0.000 2.429 105 D HA -0.132 4.508 4.640 -0.000 0.000 0.162 105 D C 0.856 177.162 176.300 0.011 0.000 1.615 105 D CA 2.864 56.870 54.000 0.010 0.000 1.630 105 D CB -2.090 38.717 40.800 0.013 0.000 1.347 105 D HN 1.426 nan 8.370 nan 0.000 0.454 124 N N 0.006 118.744 118.700 0.063 0.000 2.276 124 N HA 0.086 4.826 4.740 -0.000 0.000 0.212 124 N C 1.153 176.684 175.510 0.035 0.000 1.127 124 N CA 0.223 53.302 53.050 0.049 0.000 0.834 124 N CB 0.365 38.888 38.487 0.060 0.000 1.014 124 N HN 0.250 nan 8.380 nan 0.000 0.491 125 C N 0.514 119.843 119.300 0.047 0.000 2.419 125 C HA -0.062 4.398 4.460 -0.000 0.000 0.281 125 C C 2.981 177.944 174.990 -0.045 0.000 1.336 125 C CA 0.883 59.918 59.018 0.027 0.000 1.770 125 C CB -1.290 26.509 27.740 0.097 0.000 1.929 125 C HN 0.473 nan 8.230 nan 0.000 0.509 126 I N 0.103 120.654 120.570 -0.031 0.000 2.179 126 I HA 0.041 4.211 4.170 -0.000 0.000 0.242 126 I C 2.676 178.751 176.117 -0.070 0.000 1.088 126 I CA 2.738 64.004 61.300 -0.057 0.000 1.357 126 I CB -1.645 36.341 38.000 -0.024 0.000 1.051 126 I HN 0.466 nan 8.210 nan 0.000 0.409 127 L N -0.051 121.144 121.223 -0.045 0.000 2.291 127 L HA 0.360 4.700 4.340 -0.000 0.000 0.214 127 L C 2.952 179.783 176.870 -0.064 0.000 1.120 127 L CA 2.286 57.099 54.840 -0.046 0.000 0.799 127 L CB -2.066 39.979 42.059 -0.022 0.000 0.925 127 L HN 1.117 nan 8.230 nan 0.000 0.446 128 L N -1.172 120.007 121.223 -0.074 0.000 2.046 128 L HA 0.190 4.530 4.340 -0.000 0.000 0.208 128 L C 2.927 179.718 176.870 -0.131 0.000 1.077 128 L CA 3.015 57.798 54.840 -0.095 0.000 0.747 128 L CB -1.754 40.249 42.059 -0.093 0.000 0.896 128 L HN 0.902 nan 8.230 nan 0.000 0.432 129 L N -0.678 120.445 121.223 -0.166 0.000 2.168 129 L HA 0.498 4.838 4.340 -0.000 0.000 0.203 129 L C 2.456 179.224 176.870 -0.170 0.000 1.078 129 L CA 1.595 56.311 54.840 -0.208 0.000 0.780 129 L CB -1.827 40.047 42.059 -0.308 0.000 0.939 129 L HN 0.720 nan 8.230 nan 0.000 0.451 130 K N 1.169 121.485 120.400 -0.140 0.000 2.021 130 K HA 0.563 4.883 4.320 -0.000 0.000 0.238 130 K C -0.436 176.114 176.600 -0.083 0.000 1.149 130 K CA 0.362 56.586 56.287 -0.106 0.000 1.105 130 K CB -1.425 31.025 32.500 -0.084 0.000 1.246 130 K HN 0.705 nan 8.250 nan 0.000 0.307 131 L N 2.020 123.191 121.223 -0.087 0.000 2.434 131 L HA 0.510 4.850 4.340 -0.000 0.000 0.260 131 L C -2.230 174.602 176.870 -0.064 0.000 0.983 131 L CA -2.366 52.432 54.840 -0.071 0.000 0.820 131 L CB 2.778 44.790 42.059 -0.078 0.000 1.361 131 L HN 0.388 nan 8.230 nan 0.000 0.410 132 P HA 0.158 nan 4.420 nan 0.000 0.268 132 P C 0.478 177.752 177.300 -0.044 0.000 1.204 132 P CA 0.344 63.420 63.100 -0.041 0.000 0.768 132 P CB 0.965 32.647 31.700 -0.030 0.000 0.842 133 G N 0.411 109.187 108.800 -0.040 0.000 2.204 133 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 133 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 133 G C 0.704 175.574 174.900 -0.050 0.000 1.062 133 G CA 0.089 45.167 45.100 -0.036 0.000 0.798 133 G HN 0.687 nan 8.290 nan 0.000 0.496 134 L N -2.338 118.845 121.223 -0.067 0.000 2.253 134 L HA 0.770 5.110 4.340 -0.000 0.000 0.205 134 L C 2.706 179.519 176.870 -0.095 0.000 1.078 134 L CA 2.283 57.063 54.840 -0.099 0.000 0.805 134 L CB -1.670 40.308 42.059 -0.136 0.000 0.963 134 L HN 1.141 nan 8.230 nan 0.000 0.459 135 E N 1.700 121.867 120.200 -0.056 0.000 2.077 135 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 135 E C 2.168 178.778 176.600 0.017 0.000 0.989 135 E CA 1.552 57.954 56.400 0.005 0.000 0.800 135 E CB -0.731 29.003 29.700 0.055 0.000 0.746 135 E HN 0.901 nan 8.360 nan 0.000 0.452 136 K N -0.210 120.194 120.400 0.006 0.000 2.217 136 K HA 0.153 4.473 4.320 -0.000 0.000 0.202 136 K C 2.360 178.998 176.600 0.064 0.000 1.051 136 K CA 1.530 57.832 56.287 0.024 0.000 0.952 136 K CB -0.754 31.758 32.500 0.019 0.000 0.736 136 K HN 0.461 nan 8.250 nan 0.000 0.453 137 L N 1.110 122.344 121.223 0.018 0.000 2.179 137 L HA 0.173 4.513 4.340 -0.000 0.000 0.208 137 L C 2.621 179.480 176.870 -0.019 0.000 1.096 137 L CA 1.050 55.885 54.840 -0.008 0.000 0.779 137 L CB -1.439 40.570 42.059 -0.083 0.000 0.922 137 L HN 0.130 nan 8.230 nan 0.000 0.443 138 L N 0.128 121.317 121.223 -0.056 0.000 2.131 138 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 138 L C 2.800 179.640 176.870 -0.050 0.000 1.092 138 L CA 1.236 56.017 54.840 -0.098 0.000 0.759 138 L CB -0.786 41.210 42.059 -0.105 0.000 0.903 138 L HN 0.747 nan 8.230 nan 0.000 0.435 139 H N -1.962 117.108 119.070 0.000 0.000 3.383 139 H HA 0.033 4.589 4.556 -0.000 0.000 0.283 139 H C 1.059 176.244 175.328 -0.239 0.000 1.218 139 H CA 0.459 56.460 56.048 -0.078 0.000 1.223 139 H CB -1.161 28.549 29.762 -0.087 0.000 1.352 139 H HN 0.467 nan 8.280 nan 0.000 0.654 140 H N -1.830 117.112 119.070 -0.213 0.000 2.627 140 H HA 0.065 4.621 4.556 -0.000 0.000 0.211 140 H C 1.241 176.351 175.328 -0.364 0.000 0.873 140 H CA 1.306 57.184 56.048 -0.284 0.000 0.969 140 H CB 0.692 30.169 29.762 -0.474 0.000 1.328 140 H HN 0.465 nan 8.280 nan 0.000 0.423 141 V N 0.893 120.601 119.914 -0.342 0.000 2.599 141 V HA 0.183 4.303 4.120 -0.000 0.000 0.237 141 V C 1.502 177.504 176.094 -0.153 0.000 1.081 141 V CA 1.612 63.717 62.300 -0.324 0.000 1.107 141 V CB 0.034 31.542 31.823 -0.524 0.000 0.808 141 V HN 0.496 nan 8.190 nan 0.000 0.486 155 Y N 0.213 120.300 120.300 -0.355 0.000 2.304 155 Y HA 0.783 5.333 4.550 -0.000 0.000 0.328 155 Y C -0.343 175.246 175.900 -0.517 0.000 1.123 155 Y CA -1.606 56.330 58.100 -0.273 0.000 1.218 155 Y CB 0.560 38.932 38.460 -0.147 0.000 1.207 155 Y HN 0.189 nan 8.280 nan 0.000 0.495 156 Y N 1.990 122.361 120.300 0.117 0.000 2.373 156 Y HA 0.682 5.232 4.550 -0.000 0.000 0.336 156 Y C -0.016 175.930 175.900 0.077 0.000 0.979 156 Y CA -0.991 57.138 58.100 0.049 0.000 1.080 156 Y CB 1.740 40.203 38.460 0.005 0.000 1.190 156 Y HN 0.836 nan 8.280 nan 0.000 0.446 157 K N 0.795 121.306 120.400 0.184 0.000 2.378 157 K HA 0.795 5.115 4.320 -0.000 0.000 0.252 157 K C -1.054 175.591 176.600 0.075 0.000 0.931 157 K CA -0.346 56.010 56.287 0.114 0.000 0.794 157 K CB -0.024 32.531 32.500 0.092 0.000 1.181 157 K HN 0.828 nan 8.250 nan 0.000 0.425 158 Y N 0.996 121.326 120.300 0.049 0.000 2.377 158 Y HA 0.554 5.104 4.550 -0.000 0.000 0.330 158 Y C 0.811 176.720 175.900 0.015 0.000 1.108 158 Y CA -0.332 57.780 58.100 0.020 0.000 1.308 158 Y CB 0.133 38.600 38.460 0.012 0.000 1.216 158 Y HN 1.239 nan 8.280 nan 0.000 0.518 159 S N 1.349 117.052 115.700 0.004 0.000 2.521 159 S HA 0.633 5.103 4.470 -0.000 0.000 0.295 159 S C 0.626 175.234 174.600 0.014 0.000 1.098 159 S CA -0.265 57.940 58.200 0.009 0.000 0.999 159 S CB 1.564 64.767 63.200 0.005 0.000 1.034 159 S HN 1.435 nan 8.310 nan 0.000 0.483 160 K N 1.253 121.668 120.400 0.025 0.000 2.166 160 K HA 0.315 4.635 4.320 -0.000 0.000 0.201 160 K C 2.254 178.884 176.600 0.050 0.000 1.052 160 K CA 1.371 57.681 56.287 0.040 0.000 0.969 160 K CB -1.801 30.722 32.500 0.038 0.000 0.761 160 K HN 0.941 nan 8.250 nan 0.000 0.459 161 E N 1.772 121.996 120.200 0.040 0.000 2.110 161 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 161 E C 2.175 178.808 176.600 0.054 0.000 0.988 161 E CA 1.701 58.127 56.400 0.043 0.000 0.804 161 E CB -0.454 29.264 29.700 0.029 0.000 0.745 161 E HN 0.713 nan 8.360 nan 0.000 0.458 162 K N -0.513 119.914 120.400 0.044 0.000 2.116 162 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 162 K C 2.582 179.249 176.600 0.112 0.000 1.052 162 K CA 1.437 57.754 56.287 0.050 0.000 0.952 162 K CB 0.013 32.513 32.500 -0.001 0.000 0.729 162 K HN 0.375 nan 8.250 nan 0.000 0.446 163 T N 1.449 116.065 114.554 0.103 0.000 2.821 163 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 163 T C 2.276 177.133 174.700 0.261 0.000 1.046 163 T CA 1.505 63.718 62.100 0.188 0.000 1.139 163 T CB -0.574 68.358 68.868 0.107 0.000 0.871 163 T HN 0.201 nan 8.240 nan 0.000 0.454 164 L N 1.201 122.522 121.223 0.162 0.000 2.131 164 L HA 0.220 4.560 4.340 -0.000 0.000 0.210 164 L C 2.904 179.851 176.870 0.129 0.000 1.092 164 L CA 2.446 57.365 54.840 0.132 0.000 0.759 164 L CB -2.179 39.935 42.059 0.091 0.000 0.903 164 L HN 0.584 nan 8.230 nan 0.000 0.435 165 K N -1.379 119.107 120.400 0.143 0.000 2.116 165 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 165 K C 1.950 178.657 176.600 0.179 0.000 1.052 165 K CA 1.245 57.611 56.287 0.131 0.000 0.952 165 K CB -1.246 31.321 32.500 0.112 0.000 0.729 165 K HN 0.911 nan 8.250 nan 0.000 0.446 166 W N 1.093 122.420 121.300 0.044 0.000 2.388 166 W HA -0.009 4.651 4.660 -0.000 0.000 0.294 166 W C 2.176 178.714 176.519 0.033 0.000 1.212 166 W CA 2.481 59.858 57.345 0.053 0.000 1.271 166 W CB -0.140 29.351 29.460 0.051 0.000 1.126 166 W HN 0.248 nan 8.180 nan 0.000 0.535 167 L N 0.759 121.950 121.223 -0.054 0.000 2.156 167 L HA 0.081 4.421 4.340 -0.000 0.000 0.208 167 L C 2.096 178.887 176.870 -0.132 0.000 1.095 167 L CA 2.913 57.610 54.840 -0.238 0.000 0.770 167 L CB -2.360 39.697 42.059 -0.003 0.000 0.914 167 L HN 0.339 nan 8.230 nan 0.000 0.439 168 E N 0.414 120.596 120.200 -0.030 0.000 2.274 168 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 168 E C 2.389 178.973 176.600 -0.027 0.000 0.996 168 E CA 1.864 58.264 56.400 -0.001 0.000 0.840 168 E CB -0.866 28.853 29.700 0.032 0.000 0.772 168 E HN 0.881 nan 8.360 nan 0.000 0.491 169 K N 1.147 121.508 120.400 -0.065 0.000 2.137 169 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 169 K C 2.233 178.770 176.600 -0.105 0.000 1.052 169 K CA 1.166 57.416 56.287 -0.062 0.000 0.961 169 K CB -0.217 32.263 32.500 -0.034 0.000 0.741 169 K HN 0.254 nan 8.250 nan 0.000 0.452 170 K N 0.549 120.826 120.400 -0.205 0.000 2.148 170 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 170 K C 2.110 178.659 176.600 -0.086 0.000 1.050 170 K CA 1.223 57.400 56.287 -0.183 0.000 0.942 170 K CB -0.302 32.021 32.500 -0.294 0.000 0.724 170 K HN 0.222 nan 8.250 nan 0.000 0.446 171 V N 2.426 122.306 119.914 -0.057 0.000 2.358 171 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 171 V C 1.850 177.950 176.094 0.010 0.000 1.047 171 V CA 1.565 63.867 62.300 0.003 0.000 1.035 171 V CB -0.443 31.407 31.823 0.044 0.000 0.658 171 V HN 0.334 nan 8.190 nan 0.000 0.452 172 N N -0.375 118.321 118.700 -0.007 0.000 2.409 172 N HA -0.140 4.600 4.740 -0.000 0.000 0.179 172 N C 1.870 177.367 175.510 -0.021 0.000 1.032 172 N CA 0.865 53.910 53.050 -0.009 0.000 0.898 172 N CB 0.020 38.503 38.487 -0.007 0.000 0.971 172 N HN 0.598 nan 8.380 nan 0.000 0.441 173 Q N 0.365 120.149 119.800 -0.027 0.000 2.212 173 Q HA -0.037 4.303 4.340 -0.000 0.000 0.199 173 Q C 1.661 177.649 176.000 -0.021 0.000 0.950 173 Q CA 1.192 56.979 55.803 -0.027 0.000 0.863 173 Q CB 0.217 28.934 28.738 -0.035 0.000 0.944 173 Q HN 0.422 nan 8.270 nan 0.000 0.465 174 T N -2.825 111.721 114.554 -0.014 0.000 3.043 174 T HA 0.064 4.414 4.350 -0.000 0.000 0.263 174 T C 1.988 176.699 174.700 0.017 0.000 1.094 174 T CA 0.808 62.910 62.100 0.005 0.000 1.127 174 T CB -0.479 68.396 68.868 0.012 0.000 0.905 174 T HN 0.174 nan 8.240 nan 0.000 0.490 175 V N 1.256 121.170 119.914 0.000 0.000 2.626 175 V HA 0.377 4.497 4.120 -0.000 0.000 0.252 175 V C 2.900 178.908 176.094 -0.143 0.000 1.067 175 V CA 2.115 64.384 62.300 -0.052 0.000 1.081 175 V CB -1.314 30.479 31.823 -0.050 0.000 0.686 175 V HN 0.627 nan 8.190 nan 0.000 0.468 176 A N -0.172 122.594 122.820 -0.090 0.000 1.970 176 A HA 0.304 4.624 4.320 -0.000 0.000 0.216 176 A C 2.535 180.079 177.584 -0.067 0.000 1.170 176 A CA 1.764 53.747 52.037 -0.090 0.000 0.645 176 A CB -0.540 18.426 19.000 -0.057 0.000 0.816 176 A HN 1.116 nan 8.150 nan 0.000 0.447 177 A N -0.328 122.471 122.820 -0.036 0.000 1.930 177 A HA 0.204 4.524 4.320 -0.000 0.000 0.217 177 A C 2.305 179.886 177.584 -0.004 0.000 1.175 177 A CA 1.911 53.940 52.037 -0.013 0.000 0.627 177 A CB -1.053 17.948 19.000 0.001 0.000 0.815 177 A HN 1.196 nan 8.150 nan 0.000 0.443 178 L N -1.280 119.944 121.223 0.002 0.000 2.376 178 L HA 0.235 4.575 4.340 -0.000 0.000 0.219 178 L C 2.686 179.541 176.870 -0.025 0.000 1.133 178 L CA 2.519 57.386 54.840 0.046 0.000 0.816 178 L CB -2.193 39.956 42.059 0.150 0.000 0.933 178 L HN 0.681 nan 8.230 nan 0.000 0.449 179 K N -0.886 119.438 120.400 -0.126 0.000 2.308 179 K HA 0.338 4.658 4.320 -0.000 0.000 0.197 179 K C 2.191 178.752 176.600 -0.063 0.000 1.049 179 K CA 1.642 57.843 56.287 -0.143 0.000 0.991 179 K CB -1.278 31.091 32.500 -0.218 0.000 0.836 179 K HN 0.713 nan 8.250 nan 0.000 0.500 180 T N -0.004 114.524 114.554 -0.044 0.000 2.852 180 T HA 0.056 4.406 4.350 -0.000 0.000 0.256 180 T C 2.235 176.929 174.700 -0.009 0.000 1.038 180 T CA 1.940 64.026 62.100 -0.024 0.000 1.141 180 T CB -0.709 68.147 68.868 -0.020 0.000 0.869 180 T HN 0.554 nan 8.240 nan 0.000 0.439 181 N N 0.644 119.343 118.700 -0.002 0.000 2.463 181 N HA 0.324 5.064 4.740 -0.000 0.000 0.181 181 N C 1.080 176.596 175.510 0.011 0.000 1.078 181 N CA 1.532 54.585 53.050 0.005 0.000 0.902 181 N CB -1.088 37.404 38.487 0.008 0.000 0.970 181 N HN 1.402 nan 8.380 nan 0.000 0.451 182 N N -2.016 116.693 118.700 0.015 0.000 2.525 182 N HA 0.308 5.048 4.740 -0.000 0.000 0.283 182 N C 0.098 175.624 175.510 0.027 0.000 1.259 182 N CA 0.701 53.766 53.050 0.026 0.000 0.689 182 N CB -2.265 36.231 38.487 0.016 0.000 0.899 182 N HN 1.787 nan 8.380 nan 0.000 0.541 183 V N -0.613 119.326 119.914 0.042 0.000 2.407 183 V HA 0.854 4.974 4.120 -0.000 0.000 0.278 183 V C 0.752 176.788 176.094 -0.097 0.000 1.037 183 V CA 0.271 62.573 62.300 0.004 0.000 0.900 183 V CB 0.826 32.683 31.823 0.057 0.000 0.983 183 V HN 1.606 nan 8.190 nan 0.000 0.459 207 D N -0.610 119.782 120.400 -0.014 0.000 2.348 207 D HA 0.048 4.688 4.640 -0.000 0.000 0.216 207 D C 1.280 177.519 176.300 -0.102 0.000 0.970 207 D CA 1.568 55.508 54.000 -0.100 0.000 0.889 207 D CB -0.592 40.088 40.800 -0.201 0.000 0.912 207 D HN 0.558 nan 8.370 nan 0.000 0.524 208 Y N 0.122 120.431 120.300 0.015 0.000 2.352 208 Y HA 0.009 4.559 4.550 -0.000 0.000 0.292 208 Y C 3.254 179.219 175.900 0.108 0.000 1.136 208 Y CA 1.096 59.226 58.100 0.050 0.000 1.227 208 Y CB -0.772 37.698 38.460 0.016 0.000 0.991 208 Y HN 0.385 nan 8.280 nan 0.000 0.545 209 I N 0.948 121.642 120.570 0.206 0.000 2.087 209 I HA -0.359 3.811 4.170 -0.000 0.000 0.240 209 I C 2.486 178.690 176.117 0.146 0.000 1.054 209 I CA 3.415 64.801 61.300 0.143 0.000 1.311 209 I CB -1.813 36.237 38.000 0.083 0.000 1.024 209 I HN 0.365 nan 8.210 nan 0.000 0.402 210 R N -1.283 119.293 120.500 0.127 0.000 2.115 210 R HA -0.096 4.244 4.340 -0.000 0.000 0.226 210 R C 2.236 178.650 176.300 0.189 0.000 1.100 210 R CA 1.452 57.630 56.100 0.130 0.000 0.980 210 R CB -1.871 28.477 30.300 0.079 0.000 0.875 210 R HN 0.900 nan 8.270 nan 0.000 0.445 211 Y N 0.655 120.997 120.300 0.070 0.000 2.163 211 Y HA 0.029 4.579 4.550 -0.000 0.000 0.288 211 Y C 2.847 178.794 175.900 0.079 0.000 1.136 211 Y CA 1.446 59.579 58.100 0.056 0.000 1.147 211 Y CB -0.186 38.284 38.460 0.017 0.000 0.987 211 Y HN 0.359 nan 8.280 nan 0.000 0.509 212 A N -1.006 121.981 122.820 0.278 0.000 2.014 212 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 212 A C 2.190 179.831 177.584 0.096 0.000 1.163 212 A CA 1.579 53.722 52.037 0.176 0.000 0.652 212 A CB -1.119 17.988 19.000 0.178 0.000 0.808 212 A HN 0.723 nan 8.150 nan 0.000 0.449 213 H N -0.122 118.967 119.070 0.032 0.000 2.357 213 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 213 H C 2.117 177.432 175.328 -0.021 0.000 1.082 213 H CA 1.640 57.693 56.048 0.008 0.000 1.342 213 H CB -0.330 29.444 29.762 0.019 0.000 1.389 213 H HN 0.393 nan 8.280 nan 0.000 0.511 214 G N 0.685 109.429 108.800 -0.094 0.000 2.509 214 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.218 214 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.218 214 G C 1.909 176.685 174.900 -0.206 0.000 1.124 214 G CA 0.332 45.327 45.100 -0.175 0.000 0.776 214 G HN 0.344 nan 8.290 nan 0.000 0.547 215 L N -0.328 120.786 121.223 -0.182 0.000 2.095 215 L HA 0.145 4.485 4.340 -0.000 0.000 0.204 215 L C 2.500 179.285 176.870 -0.141 0.000 1.080 215 L CA 0.569 55.316 54.840 -0.155 0.000 0.759 215 L CB -0.145 41.850 42.059 -0.105 0.000 0.914 215 L HN 0.129 nan 8.230 nan 0.000 0.439 216 I N -0.676 119.810 120.570 -0.140 0.000 2.928 216 I HA -0.168 4.002 4.170 -0.000 0.000 0.266 216 I C 2.523 178.585 176.117 -0.092 0.000 1.234 216 I CA 0.858 62.095 61.300 -0.106 0.000 1.483 216 I CB -0.228 37.738 38.000 -0.058 0.000 1.097 216 I HN 0.238 nan 8.210 nan 0.000 0.455 217 S N -0.203 115.398 115.700 -0.166 0.000 2.447 217 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 217 S C 1.332 175.894 174.600 -0.062 0.000 1.006 217 S CA 1.271 59.390 58.200 -0.135 0.000 0.957 217 S CB -0.452 62.627 63.200 -0.201 0.000 0.773 217 S HN 0.404 nan 8.310 nan 0.000 0.507 218 D N -0.231 120.128 120.400 -0.069 0.000 2.340 218 D HA 0.189 4.829 4.640 -0.000 0.000 0.220 218 D C 1.286 177.575 176.300 -0.019 0.000 1.039 218 D CA 1.051 55.025 54.000 -0.044 0.000 0.866 218 D CB -0.100 40.661 40.800 -0.064 0.000 0.913 218 D HN 0.714 nan 8.370 nan 0.000 0.523 219 Y N -0.417 119.877 120.300 -0.009 0.000 2.527 219 Y HA 0.598 5.148 4.550 -0.000 0.000 0.247 219 Y C 0.276 176.288 175.900 0.186 0.000 1.138 219 Y CA -0.646 57.472 58.100 0.030 0.000 1.228 219 Y CB 0.527 38.879 38.460 -0.180 0.000 1.252 219 Y HN -0.069 nan 8.280 nan 0.000 0.531 220 I N 0.905 121.570 120.570 0.157 0.000 2.722 220 I HA 0.524 4.694 4.170 -0.000 0.000 0.292 220 I C -2.327 173.859 176.117 0.113 0.000 1.267 220 I CA -2.837 58.575 61.300 0.187 0.000 1.036 220 I CB 2.744 40.905 38.000 0.268 0.000 1.281 220 I HN -0.123 nan 8.210 nan 0.000 0.423 221 P HA 0.050 nan 4.420 nan 0.000 0.235 221 P C 0.796 178.141 177.300 0.075 0.000 1.177 221 P CA 0.629 63.776 63.100 0.078 0.000 0.785 221 P CB 0.115 31.860 31.700 0.074 0.000 0.885 222 K N 0.206 120.660 120.400 0.090 0.000 2.555 222 K HA 0.067 4.387 4.320 -0.000 0.000 0.193 222 K C 1.990 178.643 176.600 0.089 0.000 1.032 222 K CA 1.509 57.848 56.287 0.088 0.000 1.004 222 K CB -1.724 30.836 32.500 0.099 0.000 0.804 222 K HN 0.364 nan 8.250 nan 0.000 0.496 223 E N 0.051 120.297 120.200 0.077 0.000 2.265 223 E HA 0.134 4.483 4.350 -0.000 0.000 0.196 223 E C 2.433 179.091 176.600 0.097 0.000 0.996 223 E CA 1.439 57.877 56.400 0.063 0.000 0.832 223 E CB -1.268 28.419 29.700 -0.021 0.000 0.756 223 E HN 0.892 nan 8.360 nan 0.000 0.491 224 L N -0.065 121.204 121.223 0.076 0.000 2.141 224 L HA 0.352 4.692 4.340 -0.000 0.000 0.209 224 L C 2.926 179.842 176.870 0.076 0.000 1.094 224 L CA 2.802 57.685 54.840 0.072 0.000 0.763 224 L CB -1.569 40.522 42.059 0.053 0.000 0.908 224 L HN 0.671 nan 8.230 nan 0.000 0.437 225 S N -0.503 115.243 115.700 0.076 0.000 2.496 225 S HA 0.356 4.825 4.470 -0.000 0.000 0.224 225 S C 1.130 175.780 174.600 0.084 0.000 0.996 225 S CA 0.997 59.238 58.200 0.069 0.000 0.927 225 S CB -0.826 62.411 63.200 0.062 0.000 0.774 225 S HN 0.949 nan 8.310 nan 0.000 0.524 226 D N 0.000 120.473 120.400 0.122 0.000 6.856 226 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 226 D CA 0.000 54.097 54.000 0.162 0.000 0.868 226 D CB 0.000 40.910 40.800 0.183 0.000 0.688 226 D HN 0.000 nan 8.370 nan 0.000 0.683