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 3q63_1_E DATA FIRST_RESID 7 DATA SEQUENCE ENRTVVVERQ ISHPPEKLWR ALTQPHLIEE WLXKNDFKPA VGHRFNISAD DATA SEQUENCE WGGVLDCEVL AVEPNKTLSY TWNLAHQDPA FDLRSVVTFT LTPTPTGTHL DATA SEQUENCE RXEQSGFRPD QRRAYGGAKX GWPQFFEKLE QLLDR 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.586 176.600 -0.024 0.000 1.382 7 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 7 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 8 N N 2.137 120.831 118.700 -0.009 0.000 2.441 8 N HA 0.187 4.927 4.740 -0.000 0.000 0.251 8 N C -0.376 175.133 175.510 -0.002 0.000 1.242 8 N CA 0.183 53.236 53.050 0.006 0.000 0.898 8 N CB 0.634 39.132 38.487 0.018 0.000 1.100 8 N HN -0.027 nan 8.380 nan 0.000 0.443 9 R N 0.432 120.932 120.500 0.001 0.000 2.573 9 R HA 0.399 4.739 4.340 -0.000 0.000 0.272 9 R C -0.185 176.230 176.300 0.192 0.000 1.009 9 R CA -0.605 55.464 56.100 -0.052 0.000 1.059 9 R CB 1.433 31.448 30.300 -0.476 0.000 1.112 9 R HN 0.589 nan 8.270 nan 0.000 0.517 10 T N -2.247 112.438 114.554 0.219 0.000 2.886 10 T HA 0.396 4.746 4.350 -0.000 0.000 0.292 10 T C -0.333 174.557 174.700 0.318 0.000 1.012 10 T CA -0.764 61.511 62.100 0.292 0.000 0.982 10 T CB 1.588 70.525 68.868 0.114 0.000 1.018 10 T HN 0.162 nan 8.240 nan 0.000 0.451 11 V N 3.637 123.719 119.914 0.280 0.000 2.432 11 V HA 0.557 4.677 4.120 -0.000 0.000 0.275 11 V C -0.107 175.936 176.094 -0.085 0.000 1.043 11 V CA -0.509 61.815 62.300 0.041 0.000 0.925 11 V CB 1.287 33.084 31.823 -0.043 0.000 0.985 11 V HN 0.882 nan 8.190 nan 0.000 0.466 12 V N 5.573 125.417 119.914 -0.117 0.000 2.540 12 V HA 0.624 4.744 4.120 -0.000 0.000 0.302 12 V C -0.435 175.530 176.094 -0.216 0.000 1.035 12 V CA -0.572 61.629 62.300 -0.166 0.000 0.873 12 V CB 2.049 33.820 31.823 -0.087 0.000 0.992 12 V HN 0.578 nan 8.190 nan 0.000 0.428 13 V N 4.062 123.790 119.914 -0.310 0.000 2.686 13 V HA 0.572 4.692 4.120 -0.000 0.000 0.306 13 V C -0.591 175.318 176.094 -0.307 0.000 1.065 13 V CA -0.583 61.480 62.300 -0.395 0.000 0.894 13 V CB 2.158 33.549 31.823 -0.721 0.000 1.004 13 V HN 0.982 nan 8.190 nan 0.000 0.424 14 E N 4.201 124.285 120.200 -0.193 0.000 2.317 14 E HA 0.759 5.109 4.350 -0.000 0.000 0.270 14 E C -1.268 175.291 176.600 -0.069 0.000 0.885 14 E CA -1.089 55.255 56.400 -0.093 0.000 0.760 14 E CB 2.902 32.607 29.700 0.009 0.000 1.227 14 E HN 0.408 nan 8.360 nan 0.000 0.434 15 R N 1.755 122.204 120.500 -0.084 0.000 2.604 15 R HA 0.237 4.577 4.340 -0.000 0.000 0.270 15 R C -1.265 174.968 176.300 -0.112 0.000 1.052 15 R CA -0.987 55.113 56.100 -0.001 0.000 0.902 15 R CB 2.026 32.459 30.300 0.221 0.000 1.233 15 R HN 0.471 nan 8.270 nan 0.000 0.455 16 Q N 2.649 122.437 119.800 -0.021 0.000 2.296 16 Q HA 0.365 4.705 4.340 -0.000 0.000 0.257 16 Q C -0.726 175.278 176.000 0.007 0.000 0.942 16 Q CA -0.131 55.678 55.803 0.011 0.000 0.939 16 Q CB 0.718 29.494 28.738 0.064 0.000 1.198 16 Q HN 0.422 nan 8.270 nan 0.000 0.429 17 I N 3.492 124.062 120.570 -0.000 0.000 2.354 17 I HA 0.191 4.361 4.170 -0.000 0.000 0.292 17 I C 0.231 176.326 176.117 -0.037 0.000 0.989 17 I CA -0.539 60.763 61.300 0.004 0.000 1.188 17 I CB 1.252 39.262 38.000 0.017 0.000 1.342 17 I HN 0.842 nan 8.210 nan 0.000 0.457 18 S N 5.601 121.213 115.700 -0.147 0.000 3.122 18 S HA 0.231 4.701 4.470 -0.000 0.000 0.249 18 S C 0.110 174.372 174.600 -0.564 0.000 1.334 18 S CA -0.214 57.813 58.200 -0.288 0.000 1.251 18 S CB -0.814 62.214 63.200 -0.288 0.000 1.034 18 S HN 0.570 nan 8.310 nan 0.000 0.478 19 H N 1.064 120.128 119.070 -0.011 0.000 2.961 19 H HA 0.470 5.026 4.556 -0.000 0.000 0.371 19 H C -2.990 172.335 175.328 -0.005 0.000 1.190 19 H CA -1.815 54.226 56.048 -0.012 0.000 1.138 19 H CB 1.769 31.514 29.762 -0.028 0.000 1.816 19 H HN 0.181 nan 8.280 nan 0.000 0.551 20 P HA 0.015 nan 4.420 nan 0.000 0.269 20 P C -1.957 175.386 177.300 0.071 0.000 1.209 20 P CA -1.090 62.054 63.100 0.072 0.000 0.776 20 P CB 1.034 32.769 31.700 0.058 0.000 0.876 21 P HA -0.190 nan 4.420 nan 0.000 0.218 21 P C 1.020 178.375 177.300 0.092 0.000 1.146 21 P CA 1.638 64.778 63.100 0.066 0.000 0.813 21 P CB 0.152 31.875 31.700 0.039 0.000 0.778 22 E N 0.268 120.507 120.200 0.064 0.000 2.106 22 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 22 E C 2.173 178.843 176.600 0.117 0.000 0.984 22 E CA 1.087 57.537 56.400 0.084 0.000 0.806 22 E CB -0.611 29.112 29.700 0.039 0.000 0.750 22 E HN 0.327 nan 8.360 nan 0.000 0.458 23 K N 0.213 120.654 120.400 0.068 0.000 2.062 23 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 23 K C 1.967 178.557 176.600 -0.017 0.000 1.051 23 K CA 0.621 56.920 56.287 0.020 0.000 0.941 23 K CB -0.055 32.439 32.500 -0.010 0.000 0.719 23 K HN 0.095 nan 8.250 nan 0.000 0.440 24 L N 1.024 122.246 121.223 -0.002 0.000 2.056 24 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 24 L C 2.036 178.870 176.870 -0.060 0.000 1.078 24 L CA 1.599 56.392 54.840 -0.079 0.000 0.749 24 L CB -0.711 41.316 42.059 -0.053 0.000 0.901 24 L HN 0.433 nan 8.230 nan 0.000 0.433 25 W N 0.829 122.059 121.300 -0.117 0.000 2.338 25 W HA -0.274 4.386 4.660 -0.000 0.000 0.304 25 W C 2.579 179.045 176.519 -0.089 0.000 1.212 25 W CA 1.980 59.267 57.345 -0.096 0.000 1.264 25 W CB -0.182 29.255 29.460 -0.039 0.000 1.142 25 W HN 0.250 nan 8.180 nan 0.000 0.512 26 R N 0.670 121.200 120.500 0.050 0.000 2.096 26 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 26 R C 2.463 178.674 176.300 -0.148 0.000 1.127 26 R CA 1.899 57.981 56.100 -0.029 0.000 0.968 26 R CB -0.663 29.667 30.300 0.049 0.000 0.861 26 R HN 0.086 nan 8.270 nan 0.000 0.440 27 A N 0.533 123.249 122.820 -0.173 0.000 2.015 27 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 27 A C 1.987 179.475 177.584 -0.160 0.000 1.163 27 A CA 0.975 52.905 52.037 -0.179 0.000 0.646 27 A CB -0.250 18.588 19.000 -0.270 0.000 0.806 27 A HN 0.344 nan 8.150 nan 0.000 0.448 28 L N -0.565 120.436 121.223 -0.369 0.000 2.509 28 L HA 0.002 4.342 4.340 -0.000 0.000 0.222 28 L C 2.216 178.695 176.870 -0.653 0.000 1.123 28 L CA 1.348 55.899 54.840 -0.483 0.000 0.856 28 L CB -0.061 41.542 42.059 -0.759 0.000 0.985 28 L HN 0.594 nan 8.230 nan 0.000 0.456 29 T N -5.803 108.401 114.554 -0.584 0.000 2.975 29 T HA 0.135 4.485 4.350 -0.000 0.000 0.257 29 T C 0.869 175.515 174.700 -0.090 0.000 1.003 29 T CA -0.330 61.511 62.100 -0.432 0.000 0.932 29 T CB 0.324 68.909 68.868 -0.473 0.000 1.087 29 T HN -0.066 nan 8.240 nan 0.000 0.512 30 Q N 2.088 121.818 119.800 -0.118 0.000 2.322 30 Q HA 0.301 4.641 4.340 -0.000 0.000 0.256 30 Q C -2.012 173.965 176.000 -0.037 0.000 0.960 30 Q CA -2.231 53.571 55.803 -0.002 0.000 0.934 30 Q CB 1.853 30.596 28.738 0.009 0.000 1.200 30 Q HN 0.143 nan 8.270 nan 0.000 0.435 31 P HA -0.237 nan 4.420 nan 0.000 0.216 31 P C 1.136 178.428 177.300 -0.014 0.000 1.157 31 P CA 1.667 64.766 63.100 -0.000 0.000 0.880 31 P CB 0.015 31.734 31.700 0.031 0.000 0.791 32 H N -1.406 117.629 119.070 -0.058 0.000 2.491 32 H HA 0.010 4.566 4.556 -0.000 0.000 0.290 32 H C 1.615 176.916 175.328 -0.045 0.000 1.050 32 H CA 0.917 56.935 56.048 -0.051 0.000 1.309 32 H CB -0.972 28.770 29.762 -0.033 0.000 1.392 32 H HN 0.090 nan 8.280 nan 0.000 0.554 33 L N 0.742 121.609 121.223 -0.594 0.000 2.168 33 L HA 0.112 4.452 4.340 -0.000 0.000 0.203 33 L C 2.732 179.517 176.870 -0.142 0.000 1.078 33 L CA 0.642 55.237 54.840 -0.409 0.000 0.780 33 L CB -0.501 41.325 42.059 -0.387 0.000 0.939 33 L HN 0.156 nan 8.230 nan 0.000 0.451 34 I N -0.429 120.019 120.570 -0.204 0.000 2.264 34 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 34 I C 2.388 178.073 176.117 -0.720 0.000 1.111 34 I CA 1.406 62.417 61.300 -0.482 0.000 1.382 34 I CB -0.229 37.501 38.000 -0.450 0.000 1.060 34 I HN 0.389 nan 8.210 nan 0.000 0.418 35 E N 0.892 120.862 120.200 -0.383 0.000 2.265 35 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 35 E C 1.862 178.325 176.600 -0.227 0.000 0.996 35 E CA 0.867 57.091 56.400 -0.292 0.000 0.832 35 E CB 0.186 29.793 29.700 -0.156 0.000 0.756 35 E HN 0.406 nan 8.360 nan 0.000 0.491 36 E N 0.226 120.321 120.200 -0.175 0.000 2.072 36 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 36 E C 1.869 178.500 176.600 0.051 0.000 0.982 36 E CA 1.314 57.697 56.400 -0.029 0.000 0.803 36 E CB -0.304 29.420 29.700 0.040 0.000 0.755 36 E HN 0.645 nan 8.360 nan 0.000 0.453 37 W N 0.028 121.314 121.300 -0.022 0.000 2.907 37 W HA 0.322 4.983 4.660 0.000 0.000 0.271 37 W C 0.718 177.299 176.519 0.103 0.000 1.253 37 W CA -0.408 56.968 57.345 0.052 0.000 1.501 37 W CB -0.417 29.058 29.460 0.025 0.000 1.047 37 W HN -0.111 nan 8.180 nan 0.000 0.610 41 N N 1.444 120.089 118.700 -0.092 0.000 3.046 41 N HA 0.317 5.057 4.740 -0.000 0.000 0.243 41 N C -1.637 173.886 175.510 0.020 0.000 1.452 41 N CA -0.608 52.431 53.050 -0.019 0.000 0.882 41 N CB 1.544 40.011 38.487 -0.035 0.000 1.425 41 N HN 0.492 nan 8.380 nan 0.000 0.517 42 D N -0.292 120.175 120.400 0.112 0.000 2.945 42 D HA 0.165 4.805 4.640 -0.000 0.000 0.366 42 D C -0.625 175.707 176.300 0.053 0.000 1.352 42 D CA -0.340 53.711 54.000 0.084 0.000 0.810 42 D CB -0.621 40.240 40.800 0.102 0.000 1.170 42 D HN 0.323 nan 8.370 nan 0.000 0.461 43 F N 1.859 121.586 119.950 -0.372 0.000 2.506 43 F HA 0.349 4.876 4.527 -0.000 0.000 0.351 43 F C 0.139 175.562 175.800 -0.630 0.000 1.136 43 F CA 0.149 57.626 58.000 -0.872 0.000 1.298 43 F CB 0.857 39.286 39.000 -0.951 0.000 1.145 43 F HN -0.058 nan 8.300 nan 0.000 0.593 44 K N 6.609 125.828 120.400 -1.967 0.000 2.553 44 K HA 0.383 4.703 4.320 -0.000 0.000 0.250 44 K C -2.782 172.863 176.600 -1.593 0.000 0.953 44 K CA -1.946 53.437 56.287 -1.508 0.000 0.800 44 K CB 2.175 33.750 32.500 -1.541 0.000 1.243 44 K HN 0.213 nan 8.250 nan 0.000 0.435 45 P HA 0.064 nan 4.420 nan 0.000 0.246 45 P C -1.507 175.703 177.300 -0.150 0.000 1.675 45 P CA 0.196 63.118 63.100 -0.298 0.000 0.908 45 P CB 0.204 31.939 31.700 0.059 0.000 1.890 46 A N 0.164 122.842 122.820 -0.236 0.000 2.374 46 A HA 0.438 4.758 4.320 -0.000 0.000 0.305 46 A C -0.286 177.320 177.584 0.037 0.000 1.053 46 A CA -0.652 51.348 52.037 -0.062 0.000 0.726 46 A CB 1.254 20.203 19.000 -0.086 0.000 1.229 46 A HN -0.035 nan 8.150 nan 0.000 0.431 47 V N 2.214 122.180 119.914 0.085 0.000 2.599 47 V HA 0.398 4.518 4.120 -0.000 0.000 0.300 47 V C 1.616 177.778 176.094 0.113 0.000 1.034 47 V CA 2.010 64.382 62.300 0.120 0.000 1.115 47 V CB 0.399 32.288 31.823 0.110 0.000 0.934 47 V HN 2.104 nan 8.190 nan 0.000 0.485 48 G N 2.654 111.535 108.800 0.134 0.000 2.217 48 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 48 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 48 G C 0.385 175.352 174.900 0.112 0.000 0.990 48 G CA 0.268 45.432 45.100 0.107 0.000 0.627 48 G HN 0.989 nan 8.290 nan 0.000 0.522 49 H N 2.102 121.197 119.070 0.042 0.000 2.886 49 H HA 0.413 4.969 4.556 0.000 0.000 0.329 49 H C 0.327 175.730 175.328 0.126 0.000 1.044 49 H CA 0.282 56.346 56.048 0.027 0.000 1.456 49 H CB 0.355 30.068 29.762 -0.083 0.000 1.464 49 H HN 0.381 nan 8.280 nan 0.000 0.573 50 R N 5.413 125.645 120.500 -0.447 0.000 2.407 50 R HA 0.353 4.693 4.340 -0.000 0.000 0.303 50 R C -0.741 175.383 176.300 -0.293 0.000 0.981 50 R CA -0.582 55.365 56.100 -0.254 0.000 0.905 50 R CB 1.192 31.374 30.300 -0.197 0.000 1.099 50 R HN 0.500 nan 8.270 nan 0.000 0.459 51 F N -0.925 118.873 119.950 -0.252 0.000 2.789 51 F HA 0.547 5.074 4.527 0.000 0.000 0.319 51 F C -1.380 174.343 175.800 -0.129 0.000 1.168 51 F CA -1.324 56.582 58.000 -0.157 0.000 0.934 51 F CB 1.546 40.551 39.000 0.008 0.000 1.375 51 F HN 0.291 nan 8.300 nan 0.000 0.480 52 N N -0.112 118.545 118.700 -0.072 0.000 2.312 52 N HA 0.746 5.486 4.740 -0.000 0.000 0.296 52 N C -1.805 173.632 175.510 -0.122 0.000 1.193 52 N CA -0.769 52.148 53.050 -0.222 0.000 0.773 52 N CB 2.791 41.182 38.487 -0.160 0.000 1.435 52 N HN 0.569 nan 8.380 nan 0.000 0.484 53 I N 1.190 121.600 120.570 -0.266 0.000 2.447 53 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 53 I C -0.759 175.179 176.117 -0.298 0.000 1.023 53 I CA -0.397 60.739 61.300 -0.273 0.000 1.083 53 I CB 1.390 39.125 38.000 -0.441 0.000 1.245 53 I HN 0.595 nan 8.210 nan 0.000 0.434 54 S N 4.455 119.999 115.700 -0.260 0.000 2.595 54 S HA 0.926 5.396 4.470 -0.000 0.000 0.281 54 S C -0.696 173.708 174.600 -0.327 0.000 1.117 54 S CA -0.818 57.200 58.200 -0.304 0.000 0.873 54 S CB 2.293 65.337 63.200 -0.260 0.000 1.108 54 S HN 0.658 nan 8.310 nan 0.000 0.477 55 A N 0.430 122.950 122.820 -0.499 0.000 2.311 55 A HA 0.652 4.972 4.320 -0.000 0.000 0.334 55 A C 0.425 177.707 177.584 -0.502 0.000 1.139 55 A CA -0.714 50.995 52.037 -0.546 0.000 0.830 55 A CB 0.380 18.813 19.000 -0.946 0.000 1.234 55 A HN 0.856 nan 8.150 nan 0.000 0.483 56 D N 0.762 121.007 120.400 -0.258 0.000 2.263 56 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 56 D C 1.191 177.463 176.300 -0.047 0.000 0.971 56 D CA 1.486 55.424 54.000 -0.103 0.000 0.867 56 D CB 0.015 40.827 40.800 0.020 0.000 0.929 56 D HN 0.852 nan 8.370 nan 0.000 0.492 57 W N -0.262 121.027 121.300 -0.018 0.000 3.256 57 W HA 0.394 5.054 4.660 -0.000 0.000 0.269 57 W C 0.881 177.386 176.519 -0.023 0.000 1.310 57 W CA 0.450 57.784 57.345 -0.018 0.000 1.673 57 W CB -0.232 29.219 29.460 -0.015 0.000 1.115 57 W HN 0.072 nan 8.180 nan 0.000 0.686 58 G N 0.481 109.061 108.800 -0.368 0.000 2.391 58 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.204 58 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.204 58 G C 0.771 175.370 174.900 -0.502 0.000 1.012 58 G CA -0.392 44.531 45.100 -0.294 0.000 0.651 58 G HN 0.579 nan 8.290 nan 0.000 0.494 59 G N -0.043 108.096 108.800 -1.102 0.000 2.321 59 G HA2 0.533 4.493 3.960 -0.000 0.000 0.237 59 G HA3 0.533 4.493 3.960 -0.000 0.000 0.237 59 G C -0.177 174.405 174.900 -0.529 0.000 1.282 59 G CA 1.029 45.626 45.100 -0.839 0.000 0.886 59 G HN 1.499 nan 8.290 nan 0.000 0.528 60 V N 3.830 123.563 119.914 -0.302 0.000 3.012 60 V HA 0.724 4.844 4.120 -0.000 0.000 0.307 60 V C -0.774 175.185 176.094 -0.224 0.000 1.166 60 V CA -0.937 61.204 62.300 -0.264 0.000 0.974 60 V CB 1.969 33.661 31.823 -0.218 0.000 1.040 60 V HN 0.693 nan 8.190 nan 0.000 0.428 61 L N 3.882 124.928 121.223 -0.296 0.000 2.319 61 L HA 0.721 5.061 4.340 -0.000 0.000 0.267 61 L C -1.081 175.592 176.870 -0.328 0.000 1.011 61 L CA -0.817 53.827 54.840 -0.327 0.000 0.818 61 L CB 2.156 43.870 42.059 -0.575 0.000 1.316 61 L HN 0.535 nan 8.230 nan 0.000 0.432 62 D N 0.805 121.042 120.400 -0.272 0.000 2.256 62 D HA 0.485 5.125 4.640 -0.000 0.000 0.240 62 D C -1.015 175.088 176.300 -0.328 0.000 1.062 62 D CA -0.086 53.750 54.000 -0.272 0.000 0.832 62 D CB 1.857 42.561 40.800 -0.159 0.000 1.135 62 D HN 0.368 nan 8.370 nan 0.000 0.484 63 C N 1.198 120.177 119.300 -0.535 0.000 2.889 63 C HA 0.668 5.128 4.460 -0.000 0.000 0.307 63 C C -0.186 174.531 174.990 -0.455 0.000 1.251 63 C CA -0.786 57.870 59.018 -0.603 0.000 1.593 63 C CB 2.586 29.552 27.740 -1.289 0.000 2.104 63 C HN 0.620 nan 8.230 nan 0.000 0.476 64 E N 0.678 120.832 120.200 -0.076 0.000 2.304 64 E HA 0.477 4.827 4.350 -0.000 0.000 0.277 64 E C -1.559 175.266 176.600 0.374 0.000 0.898 64 E CA -0.266 56.216 56.400 0.136 0.000 0.764 64 E CB 1.967 31.714 29.700 0.078 0.000 1.216 64 E HN 0.515 nan 8.360 nan 0.000 0.419 65 V N 5.999 126.183 119.914 0.451 0.000 2.572 65 V HA 0.054 4.174 4.120 -0.000 0.000 0.291 65 V C 1.237 177.522 176.094 0.319 0.000 1.039 65 V CA 0.395 62.974 62.300 0.465 0.000 1.055 65 V CB 0.844 32.857 31.823 0.316 0.000 0.969 65 V HN 0.750 nan 8.190 nan 0.000 0.482 66 L N 3.501 124.919 121.223 0.324 0.000 2.445 66 L HA 0.544 4.884 4.340 -0.000 0.000 0.207 66 L C 0.881 177.868 176.870 0.195 0.000 1.053 66 L CA 0.766 55.739 54.840 0.221 0.000 0.841 66 L CB 0.139 42.314 42.059 0.193 0.000 1.074 66 L HN 0.734 nan 8.230 nan 0.000 0.479 67 A N -0.200 122.760 122.820 0.233 0.000 2.520 67 A HA 0.720 5.040 4.320 -0.000 0.000 0.298 67 A C -1.402 176.346 177.584 0.273 0.000 1.051 67 A CA -0.352 51.809 52.037 0.208 0.000 0.690 67 A CB 2.025 21.126 19.000 0.169 0.000 1.281 67 A HN -0.174 nan 8.150 nan 0.000 0.402 68 V N 1.558 121.624 119.914 0.254 0.000 2.567 68 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 68 V C -0.534 175.712 176.094 0.253 0.000 1.047 68 V CA -0.267 62.240 62.300 0.345 0.000 0.880 68 V CB 1.595 33.615 31.823 0.328 0.000 1.009 68 V HN 0.957 nan 8.190 nan 0.000 0.429 69 E N 6.080 126.428 120.200 0.247 0.000 2.518 69 E HA 0.404 4.754 4.350 -0.000 0.000 0.240 69 E C -2.786 173.635 176.600 -0.297 0.000 0.996 69 E CA -2.117 54.296 56.400 0.023 0.000 0.768 69 E CB 1.990 31.714 29.700 0.039 0.000 1.329 69 E HN 0.397 nan 8.360 nan 0.000 0.408 70 P HA -0.164 nan 4.420 nan 0.000 0.255 70 P C -0.655 175.928 177.300 -1.196 0.000 1.132 70 P CA 0.844 63.245 63.100 -1.165 0.000 0.766 70 P CB 0.126 31.513 31.700 -0.522 0.000 0.715 71 N N 1.362 118.916 118.700 -1.911 0.000 2.828 71 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 71 N C 0.515 175.875 175.510 -0.250 0.000 1.044 71 N CA 1.534 54.173 53.050 -0.685 0.000 0.851 71 N CB -0.931 37.307 38.487 -0.415 0.000 1.136 71 N HN 0.560 nan 8.380 nan 0.000 0.572 72 K N -1.184 119.073 120.400 -0.238 0.000 2.625 72 K HA 0.187 4.507 4.320 -0.000 0.000 0.202 72 K C -0.038 176.662 176.600 0.167 0.000 1.412 72 K CA 0.710 56.996 56.287 -0.003 0.000 0.989 72 K CB 0.634 33.105 32.500 -0.049 0.000 1.682 72 K HN 0.007 nan 8.250 nan 0.000 0.496 73 T N 1.510 116.207 114.554 0.237 0.000 2.912 73 T HA 0.544 4.894 4.350 -0.000 0.000 0.299 73 T C -1.853 173.154 174.700 0.512 0.000 1.052 73 T CA -0.617 61.680 62.100 0.328 0.000 0.996 73 T CB 2.233 71.218 68.868 0.195 0.000 1.070 73 T HN -0.006 nan 8.240 nan 0.000 0.465 74 L N 2.209 123.704 121.223 0.453 0.000 2.476 74 L HA 0.824 5.164 4.340 -0.000 0.000 0.269 74 L C -0.985 176.093 176.870 0.346 0.000 0.965 74 L CA -0.098 55.002 54.840 0.434 0.000 0.845 74 L CB 2.067 44.287 42.059 0.268 0.000 1.259 74 L HN 0.684 nan 8.230 nan 0.000 0.403 75 S N 4.163 120.059 115.700 0.326 0.000 2.547 75 S HA 0.883 5.353 4.470 -0.000 0.000 0.281 75 S C -1.601 173.214 174.600 0.360 0.000 1.118 75 S CA -0.322 57.987 58.200 0.182 0.000 0.947 75 S CB 0.868 64.149 63.200 0.135 0.000 1.053 75 S HN 0.651 nan 8.310 nan 0.000 0.482 76 Y N -0.278 120.231 120.300 0.348 0.000 2.609 76 Y HA 0.669 5.218 4.550 -0.000 0.000 0.336 76 Y C -0.027 176.063 175.900 0.317 0.000 1.129 76 Y CA -1.132 57.198 58.100 0.384 0.000 1.040 76 Y CB 0.375 39.202 38.460 0.611 0.000 1.310 76 Y HN 0.586 nan 8.280 nan 0.000 0.460 77 T N -1.375 113.453 114.554 0.457 0.000 2.860 77 T HA 0.154 4.504 4.350 -0.000 0.000 0.299 77 T C -0.925 174.032 174.700 0.428 0.000 1.045 77 T CA -0.276 62.015 62.100 0.318 0.000 1.071 77 T CB 1.169 70.140 68.868 0.172 0.000 0.985 77 T HN 0.871 nan 8.240 nan 0.000 0.537 78 W N 3.674 125.045 121.300 0.118 0.000 2.387 78 W HA 0.346 5.006 4.660 -0.000 0.000 0.285 78 W C -1.532 175.013 176.519 0.043 0.000 1.011 78 W CA -0.888 56.527 57.345 0.116 0.000 1.576 78 W CB 0.494 30.065 29.460 0.185 0.000 1.540 78 W HN 0.734 nan 8.180 nan 0.000 0.383 79 N N 3.500 122.272 118.700 0.120 0.000 2.402 79 N HA 0.645 5.385 4.740 -0.000 0.000 0.294 79 N C -1.468 174.065 175.510 0.039 0.000 1.203 79 N CA -0.662 52.446 53.050 0.096 0.000 0.838 79 N CB 2.538 41.056 38.487 0.052 0.000 1.306 79 N HN 0.430 nan 8.380 nan 0.000 0.510 80 L N 0.592 121.867 121.223 0.085 0.000 2.611 80 L HA 0.491 4.830 4.340 -0.000 0.000 0.263 80 L C -1.032 175.912 176.870 0.124 0.000 0.969 80 L CA -0.569 54.322 54.840 0.086 0.000 0.894 80 L CB 1.164 43.300 42.059 0.129 0.000 1.229 80 L HN 0.684 nan 8.230 nan 0.000 0.416 81 A N 3.933 126.806 122.820 0.088 0.000 2.404 81 A HA 0.501 4.821 4.320 -0.000 0.000 0.273 81 A C -0.833 176.841 177.584 0.151 0.000 1.144 81 A CA 0.170 52.264 52.037 0.095 0.000 0.806 81 A CB 0.002 19.026 19.000 0.039 0.000 1.080 81 A HN 0.762 nan 8.150 nan 0.000 0.509 82 H N 1.458 120.577 119.070 0.081 0.000 2.996 82 H HA 0.226 4.782 4.556 0.000 0.000 0.368 82 H C 0.292 175.682 175.328 0.103 0.000 1.185 82 H CA -0.291 55.818 56.048 0.101 0.000 1.160 82 H CB 1.839 31.702 29.762 0.168 0.000 1.820 82 H HN 0.807 nan 8.280 nan 0.000 0.547 83 Q N 1.539 121.345 119.800 0.011 0.000 2.369 83 Q HA -0.055 4.285 4.340 -0.000 0.000 0.206 83 Q C -0.177 175.980 176.000 0.262 0.000 0.963 83 Q CA 0.723 56.589 55.803 0.104 0.000 0.894 83 Q CB 0.388 29.124 28.738 -0.003 0.000 0.965 83 Q HN 0.389 nan 8.270 nan 0.000 0.475 84 D N 0.608 121.361 120.400 0.588 0.000 2.339 84 D HA 0.049 4.689 4.640 -0.000 0.000 0.241 84 D C -1.690 174.740 176.300 0.217 0.000 1.183 84 D CA -2.220 52.007 54.000 0.378 0.000 0.859 84 D CB 1.541 42.620 40.800 0.466 0.000 1.067 84 D HN 0.096 nan 8.370 nan 0.000 0.484 85 P HA -0.176 nan 4.420 nan 0.000 0.220 85 P C 0.945 178.236 177.300 -0.014 0.000 1.144 85 P CA 0.770 63.904 63.100 0.057 0.000 0.800 85 P CB 0.278 31.999 31.700 0.035 0.000 0.772 86 A N -1.354 121.377 122.820 -0.148 0.000 2.066 86 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 86 A C 1.594 178.908 177.584 -0.450 0.000 1.157 86 A CA 1.003 52.823 52.037 -0.361 0.000 0.670 86 A CB -1.150 17.483 19.000 -0.612 0.000 0.804 86 A HN 0.131 nan 8.150 nan 0.000 0.453 87 F N -0.832 119.102 119.950 -0.027 0.000 2.727 87 F HA 0.206 4.733 4.527 -0.000 0.000 0.302 87 F C 0.362 176.187 175.800 0.042 0.000 1.107 87 F CA -0.959 56.999 58.000 -0.070 0.000 1.277 87 F CB 0.018 38.770 39.000 -0.413 0.000 1.079 87 F HN 0.060 nan 8.300 nan 0.000 0.594 88 D N 2.027 122.566 120.400 0.231 0.000 2.385 88 D HA 0.115 4.755 4.640 -0.000 0.000 0.260 88 D C -0.601 175.799 176.300 0.167 0.000 1.326 88 D CA 0.253 54.382 54.000 0.214 0.000 1.023 88 D CB 0.054 40.958 40.800 0.174 0.000 1.083 88 D HN -0.066 nan 8.370 nan 0.000 0.517 89 L N 4.249 125.583 121.223 0.183 0.000 2.275 89 L HA 0.488 4.828 4.340 -0.000 0.000 0.288 89 L C -0.552 176.386 176.870 0.114 0.000 1.046 89 L CA -0.200 54.738 54.840 0.164 0.000 0.805 89 L CB 0.918 43.124 42.059 0.244 0.000 1.193 89 L HN 0.272 nan 8.230 nan 0.000 0.426 90 R N 3.464 123.995 120.500 0.051 0.000 2.473 90 R HA 0.630 4.970 4.340 -0.000 0.000 0.303 90 R C -1.199 175.070 176.300 -0.052 0.000 1.002 90 R CA -0.323 55.794 56.100 0.028 0.000 0.884 90 R CB 1.673 31.988 30.300 0.024 0.000 1.173 90 R HN 0.860 nan 8.270 nan 0.000 0.464 91 S N 0.319 116.009 115.700 -0.018 0.000 2.607 91 S HA 0.602 5.072 4.470 -0.000 0.000 0.273 91 S C -1.087 173.517 174.600 0.007 0.000 1.148 91 S CA -0.764 57.362 58.200 -0.124 0.000 0.833 91 S CB 2.222 65.213 63.200 -0.348 0.000 1.130 91 S HN 0.131 nan 8.310 nan 0.000 0.470 92 V N 1.554 121.435 119.914 -0.056 0.000 2.487 92 V HA 0.573 4.693 4.120 -0.000 0.000 0.298 92 V C -0.823 175.211 176.094 -0.101 0.000 1.028 92 V CA -0.608 61.688 62.300 -0.008 0.000 0.860 92 V CB 1.649 33.465 31.823 -0.011 0.000 0.991 92 V HN 0.830 nan 8.190 nan 0.000 0.427 93 V N 4.211 124.055 119.914 -0.116 0.000 2.370 93 V HA 0.563 4.683 4.120 -0.000 0.000 0.283 93 V C 0.158 175.971 176.094 -0.469 0.000 1.023 93 V CA -0.108 61.973 62.300 -0.366 0.000 0.857 93 V CB 1.898 33.536 31.823 -0.309 0.000 0.985 93 V HN 0.954 nan 8.190 nan 0.000 0.443 94 T N 5.733 119.981 114.554 -0.511 0.000 2.841 94 T HA 0.619 4.969 4.350 -0.000 0.000 0.285 94 T C -0.808 173.629 174.700 -0.437 0.000 0.991 94 T CA -0.193 61.711 62.100 -0.327 0.000 0.966 94 T CB 0.819 69.602 68.868 -0.143 0.000 0.962 94 T HN 0.261 nan 8.240 nan 0.000 0.438 95 F N 1.752 121.659 119.950 -0.072 0.000 2.420 95 F HA 0.531 5.058 4.527 -0.000 0.000 0.342 95 F C 0.952 176.781 175.800 0.047 0.000 1.113 95 F CA -0.651 57.329 58.000 -0.033 0.000 1.059 95 F CB 1.781 40.757 39.000 -0.040 0.000 1.128 95 F HN 0.326 nan 8.300 nan 0.000 0.475 96 T N 4.995 119.675 114.554 0.210 0.000 2.815 96 T HA 0.539 4.889 4.350 -0.000 0.000 0.289 96 T C -0.770 174.045 174.700 0.192 0.000 1.000 96 T CA -0.502 61.706 62.100 0.179 0.000 0.958 96 T CB 0.739 69.680 68.868 0.122 0.000 0.944 96 T HN 0.147 nan 8.240 nan 0.000 0.442 97 L N 3.542 124.877 121.223 0.186 0.000 2.272 97 L HA 0.500 4.840 4.340 -0.000 0.000 0.289 97 L C 0.495 177.442 176.870 0.128 0.000 1.032 97 L CA -0.117 54.817 54.840 0.158 0.000 0.810 97 L CB 1.443 43.599 42.059 0.161 0.000 1.205 97 L HN 0.586 nan 8.230 nan 0.000 0.422 98 T N 4.564 119.207 114.554 0.149 0.000 2.809 98 T HA 0.408 4.758 4.350 -0.000 0.000 0.296 98 T C -2.528 172.227 174.700 0.092 0.000 1.015 98 T CA -1.337 60.827 62.100 0.106 0.000 0.954 98 T CB 1.382 70.307 68.868 0.094 0.000 0.950 98 T HN 0.203 nan 8.240 nan 0.000 0.450 99 P HA 0.194 nan 4.420 nan 0.000 0.265 99 P C -0.057 177.265 177.300 0.037 0.000 1.193 99 P CA -0.004 63.121 63.100 0.040 0.000 0.765 99 P CB 0.457 32.168 31.700 0.019 0.000 0.823 100 T N -0.216 114.360 114.554 0.038 0.000 2.887 100 T HA 0.492 4.842 4.350 -0.000 0.000 0.292 100 T C -2.219 172.491 174.700 0.017 0.000 1.087 100 T CA -2.099 60.018 62.100 0.029 0.000 1.009 100 T CB 1.152 70.048 68.868 0.046 0.000 1.203 100 T HN -0.008 nan 8.240 nan 0.000 0.518 101 P HA -0.039 nan 4.420 nan 0.000 0.216 101 P C 1.513 178.813 177.300 -0.000 0.000 1.150 101 P CA 1.445 64.547 63.100 0.004 0.000 0.837 101 P CB -0.096 31.605 31.700 0.001 0.000 0.786 102 T N -5.588 108.965 114.554 -0.001 0.000 3.107 102 T HA 0.496 4.846 4.350 -0.000 0.000 0.249 102 T C 0.964 175.648 174.700 -0.026 0.000 1.096 102 T CA 0.505 62.595 62.100 -0.016 0.000 1.012 102 T CB 0.151 69.008 68.868 -0.019 0.000 0.977 102 T HN 0.229 nan 8.240 nan 0.000 0.527 103 G N 0.446 109.244 108.800 -0.004 0.000 2.458 103 G HA2 0.370 4.330 3.960 -0.000 0.000 0.066 103 G HA3 0.370 4.330 3.960 -0.000 0.000 0.066 103 G C -1.240 173.680 174.900 0.034 0.000 0.986 103 G CA -0.106 44.996 45.100 0.003 0.000 1.131 103 G HN 0.455 nan 8.290 nan 0.000 0.453 104 T N 0.780 115.361 114.554 0.045 0.000 2.952 104 T HA 0.557 4.907 4.350 -0.000 0.000 0.305 104 T C -1.369 173.384 174.700 0.088 0.000 1.064 104 T CA -0.500 61.642 62.100 0.069 0.000 1.008 104 T CB 1.774 70.678 68.868 0.059 0.000 1.078 104 T HN 0.719 nan 8.240 nan 0.000 0.459 105 H N 2.975 122.066 119.070 0.035 0.000 2.562 105 H HA 0.576 5.132 4.556 -0.000 0.000 0.314 105 H C -1.389 173.978 175.328 0.065 0.000 1.079 105 H CA -0.639 55.437 56.048 0.047 0.000 1.349 105 H CB 1.039 30.824 29.762 0.038 0.000 1.432 105 H HN 0.396 nan 8.280 nan 0.000 0.479 106 L N 6.207 127.248 121.223 -0.303 0.000 2.333 106 L HA 0.427 4.767 4.340 -0.000 0.000 0.280 106 L C -0.364 176.471 176.870 -0.059 0.000 1.004 106 L CA -0.451 54.342 54.840 -0.079 0.000 0.820 106 L CB 1.207 43.229 42.059 -0.062 0.000 1.247 106 L HN 0.715 nan 8.230 nan 0.000 0.416 110 Q N 2.616 122.263 119.800 -0.254 0.000 2.341 110 Q HA 0.495 4.835 4.340 -0.000 0.000 0.268 110 Q C -0.856 175.140 176.000 -0.006 0.000 1.013 110 Q CA -0.356 55.343 55.803 -0.174 0.000 0.798 110 Q CB 1.278 29.961 28.738 -0.092 0.000 1.253 110 Q HN 0.528 nan 8.270 nan 0.000 0.457 111 S N 1.717 117.362 115.700 -0.091 0.000 2.704 111 S HA 0.904 5.374 4.470 -0.000 0.000 0.305 111 S C 0.659 175.151 174.600 -0.181 0.000 1.107 111 S CA -0.010 58.164 58.200 -0.043 0.000 0.993 111 S CB 1.804 64.987 63.200 -0.028 0.000 1.110 111 S HN 1.084 nan 8.310 nan 0.000 0.534 112 G N -0.656 108.075 108.800 -0.115 0.000 2.192 112 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.193 112 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.193 112 G C -0.302 174.505 174.900 -0.154 0.000 0.999 112 G CA -0.614 44.394 45.100 -0.153 0.000 0.659 112 G HN 0.582 nan 8.290 nan 0.000 0.503 113 F N 3.256 123.234 119.950 0.047 0.000 2.502 113 F HA 0.484 5.011 4.527 0.000 0.000 0.371 113 F C 1.549 177.342 175.800 -0.011 0.000 1.083 113 F CA -0.196 57.833 58.000 0.048 0.000 1.174 113 F CB 0.503 39.567 39.000 0.106 0.000 1.096 113 F HN 0.007 nan 8.300 nan 0.000 0.545 114 R N 5.478 126.076 120.500 0.163 0.000 2.679 114 R HA 0.113 4.453 4.340 -0.000 0.000 0.269 114 R C -1.351 174.973 176.300 0.040 0.000 1.076 114 R CA -1.331 54.812 56.100 0.072 0.000 1.160 114 R CB 0.101 30.434 30.300 0.055 0.000 1.054 114 R HN 0.347 nan 8.270 nan 0.000 0.507 115 P HA -0.191 nan 4.420 nan 0.000 0.220 115 P C 0.227 177.509 177.300 -0.031 0.000 1.148 115 P CA 1.556 64.630 63.100 -0.044 0.000 0.803 115 P CB 0.101 31.776 31.700 -0.041 0.000 0.782 116 D N -0.453 119.942 120.400 -0.008 0.000 2.277 116 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 116 D C 1.249 177.545 176.300 -0.007 0.000 0.962 116 D CA 0.575 54.569 54.000 -0.011 0.000 0.865 116 D CB -1.021 39.776 40.800 -0.006 0.000 0.939 116 D HN 0.189 nan 8.370 nan 0.000 0.510 117 Q N 0.005 119.821 119.800 0.026 0.000 2.938 117 Q HA 0.214 4.554 4.340 -0.000 0.000 0.343 117 Q C 0.694 176.725 176.000 0.052 0.000 1.185 117 Q CA -0.351 55.485 55.803 0.054 0.000 0.939 117 Q CB 0.426 29.261 28.738 0.162 0.000 1.480 117 Q HN 0.036 nan 8.270 nan 0.000 0.442 118 R N 0.932 121.437 120.500 0.007 0.000 2.152 118 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 118 R C 2.002 178.322 176.300 0.035 0.000 1.117 118 R CA 1.334 57.446 56.100 0.020 0.000 0.981 118 R CB 0.017 30.315 30.300 -0.003 0.000 0.870 118 R HN 0.244 nan 8.270 nan 0.000 0.451 119 R N 0.079 120.578 120.500 -0.001 0.000 2.061 119 R HA 0.055 4.395 4.340 -0.000 0.000 0.230 119 R C 1.902 178.206 176.300 0.007 0.000 1.140 119 R CA 2.098 58.190 56.100 -0.014 0.000 0.940 119 R CB -1.065 29.198 30.300 -0.061 0.000 0.839 119 R HN 0.152 nan 8.270 nan 0.000 0.429 120 A N -0.268 122.584 122.820 0.054 0.000 1.908 120 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 120 A C 2.236 179.752 177.584 -0.113 0.000 1.181 120 A CA 1.680 53.800 52.037 0.139 0.000 0.627 120 A CB -1.127 18.088 19.000 0.360 0.000 0.818 120 A HN 0.620 nan 8.150 nan 0.000 0.445 121 Y N 0.744 120.769 120.300 -0.458 0.000 2.097 121 Y HA -0.102 4.448 4.550 -0.000 0.000 0.282 121 Y C 2.530 178.153 175.900 -0.462 0.000 1.152 121 Y CA 1.619 59.201 58.100 -0.864 0.000 1.136 121 Y CB -0.975 37.169 38.460 -0.526 0.000 0.975 121 Y HN 0.216 nan 8.280 nan 0.000 0.498 122 G N -0.643 107.993 108.800 -0.273 0.000 2.446 122 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 122 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 122 G C 1.933 176.694 174.900 -0.233 0.000 1.168 122 G CA 0.894 45.835 45.100 -0.265 0.000 0.771 122 G HN 0.654 nan 8.290 nan 0.000 0.551 123 G N 1.099 109.814 108.800 -0.143 0.000 2.440 123 G HA2 0.009 3.969 3.960 -0.000 0.000 0.218 123 G HA3 0.009 3.969 3.960 -0.000 0.000 0.218 123 G C 2.058 176.903 174.900 -0.092 0.000 1.154 123 G CA 1.604 46.659 45.100 -0.076 0.000 0.767 123 G HN 0.681 nan 8.290 nan 0.000 0.552 124 A N 0.483 123.230 122.820 -0.122 0.000 1.902 124 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 124 A C 1.700 179.279 177.584 -0.008 0.000 1.181 124 A CA 1.256 53.292 52.037 -0.003 0.000 0.623 124 A CB -0.203 18.834 19.000 0.062 0.000 0.818 124 A HN 0.412 nan 8.150 nan 0.000 0.443 128 W N 1.951 123.227 121.300 -0.039 0.000 2.321 128 W HA 0.057 4.717 4.660 -0.000 0.000 0.306 128 W C -0.404 176.143 176.519 0.048 0.000 1.217 128 W CA 2.172 59.608 57.345 0.152 0.000 1.257 128 W CB -0.842 28.622 29.460 0.007 0.000 1.145 128 W HN 0.295 nan 8.180 nan 0.000 0.509 129 P HA -0.232 nan 4.420 nan 0.000 0.216 129 P C 1.461 178.845 177.300 0.140 0.000 1.150 129 P CA 1.757 64.885 63.100 0.046 0.000 0.837 129 P CB -0.135 31.551 31.700 -0.024 0.000 0.786 130 Q N -1.627 118.192 119.800 0.031 0.000 2.079 130 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 130 Q C 2.079 178.181 176.000 0.169 0.000 0.974 130 Q CA 1.382 57.183 55.803 -0.003 0.000 0.840 130 Q CB -1.110 27.502 28.738 -0.209 0.000 0.898 130 Q HN 0.309 nan 8.270 nan 0.000 0.430 131 F N 0.141 120.289 119.950 0.329 0.000 2.102 131 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 131 F C 2.170 178.321 175.800 0.585 0.000 1.105 131 F CA 0.495 58.795 58.000 0.501 0.000 1.239 131 F CB -0.924 38.434 39.000 0.597 0.000 0.991 131 F HN -0.021 nan 8.300 nan 0.000 0.474 132 F N 0.590 120.834 119.950 0.489 0.000 2.202 132 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 132 F C 2.483 178.372 175.800 0.148 0.000 1.082 132 F CA 1.516 59.663 58.000 0.245 0.000 1.313 132 F CB -1.014 38.103 39.000 0.195 0.000 1.024 132 F HN 0.100 nan 8.300 nan 0.000 0.495 133 E N 0.330 120.740 120.200 0.349 0.000 2.072 133 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 133 E C 2.043 178.753 176.600 0.184 0.000 0.985 133 E CA 1.259 57.785 56.400 0.210 0.000 0.801 133 E CB 0.012 29.808 29.700 0.160 0.000 0.750 133 E HN 0.333 nan 8.360 nan 0.000 0.452 134 K N 0.141 120.692 120.400 0.252 0.000 2.155 134 K HA -0.121 4.198 4.320 -0.000 0.000 0.203 134 K C 2.184 178.911 176.600 0.211 0.000 1.052 134 K CA 0.757 57.192 56.287 0.247 0.000 0.948 134 K CB -0.102 32.601 32.500 0.339 0.000 0.728 134 K HN 0.132 nan 8.250 nan 0.000 0.448 135 L N 2.015 123.329 121.223 0.151 0.000 2.017 135 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 135 L C 1.845 178.625 176.870 -0.151 0.000 1.073 135 L CA 1.843 56.566 54.840 -0.195 0.000 0.745 135 L CB -0.263 41.397 42.059 -0.666 0.000 0.894 135 L HN 0.115 nan 8.230 nan 0.000 0.432 136 E N -0.616 119.551 120.200 -0.054 0.000 2.110 136 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 136 E C 2.058 178.675 176.600 0.029 0.000 0.988 136 E CA 1.377 57.776 56.400 -0.002 0.000 0.804 136 E CB -0.166 29.566 29.700 0.054 0.000 0.745 136 E HN 0.789 nan 8.360 nan 0.000 0.458 137 Q N 0.730 120.559 119.800 0.048 0.000 2.224 137 Q HA -0.147 4.193 4.340 -0.000 0.000 0.203 137 Q C 2.251 178.267 176.000 0.028 0.000 0.970 137 Q CA 0.917 56.751 55.803 0.052 0.000 0.865 137 Q CB -0.256 28.523 28.738 0.068 0.000 0.922 137 Q HN 0.211 nan 8.270 nan 0.000 0.445 138 L N 0.889 122.120 121.223 0.013 0.000 2.027 138 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 138 L C 2.050 178.870 176.870 -0.082 0.000 1.074 138 L CA 1.546 56.380 54.840 -0.010 0.000 0.745 138 L CB -0.353 41.714 42.059 0.014 0.000 0.898 138 L HN 0.269 nan 8.230 nan 0.000 0.433 139 L N -0.509 120.622 121.223 -0.154 0.000 2.201 139 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 139 L C 1.622 178.305 176.870 -0.311 0.000 1.105 139 L CA 0.791 55.421 54.840 -0.350 0.000 0.775 139 L CB -0.632 41.133 42.059 -0.490 0.000 0.913 139 L HN 0.278 nan 8.230 nan 0.000 0.440 140 D N -0.769 119.614 120.400 -0.028 0.000 2.333 140 D HA -0.007 4.633 4.640 -0.000 0.000 0.208 140 D C 1.289 177.616 176.300 0.046 0.000 0.984 140 D CA 0.104 54.166 54.000 0.102 0.000 0.873 140 D CB 0.075 40.954 40.800 0.132 0.000 0.935 140 D HN 0.137 nan 8.370 nan 0.000 0.521 141 R N 0.000 120.506 120.500 0.010 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.108 56.100 0.014 0.000 0.921 141 R CB 0.000 30.304 30.300 0.006 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535