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 2zqb_1_B DATA FIRST_RESID 4 DATA SEQUENCE LKLIHIFTDG SCLGNPGPGG YGIVMKYKGH TKEMSGGFSL TTNNRMELLA DATA SEQUENCE PIVALEALKE PCKIILTSDS QYVRQGIMTW IHGWKKNGWM TSNGTPVKNV DATA SEQUENCE DLWKRLDKAA QLHQIDWRWV KGXXXXAENE RCHQLARAAA EANPTQIDTG DATA SEQUENCE Y 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.833 176.870 -0.062 0.000 1.165 4 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 4 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 5 K N 2.709 123.033 120.400 -0.127 0.000 2.237 5 K HA 0.545 4.859 4.320 -0.010 0.000 0.270 5 K C -0.828 175.687 176.600 -0.142 0.000 1.015 5 K CA -0.632 55.530 56.287 -0.209 0.000 0.949 5 K CB 1.114 33.285 32.500 -0.549 0.000 0.976 5 K HN 0.433 nan 8.250 nan 0.000 0.472 6 L N 5.009 126.224 121.223 -0.013 0.000 2.262 6 L HA 0.405 4.739 4.340 -0.010 0.000 0.288 6 L C -1.205 175.671 176.870 0.011 0.000 1.035 6 L CA 0.013 54.835 54.840 -0.030 0.000 0.820 6 L CB 0.466 42.516 42.059 -0.015 0.000 1.204 6 L HN 0.465 nan 8.230 nan 0.000 0.424 7 I N 4.847 125.340 120.570 -0.129 0.000 2.406 7 I HA 0.340 4.504 4.170 -0.010 0.000 0.290 7 I C -0.378 175.627 176.117 -0.187 0.000 0.999 7 I CA -0.573 60.686 61.300 -0.068 0.000 1.124 7 I CB 1.201 39.135 38.000 -0.109 0.000 1.289 7 I HN 0.496 nan 8.210 nan 0.000 0.441 8 H N 7.095 126.152 119.070 -0.020 0.000 2.604 8 H HA 0.493 5.045 4.556 -0.008 0.000 0.306 8 H C -0.517 174.703 175.328 -0.180 0.000 1.075 8 H CA -0.326 55.628 56.048 -0.157 0.000 1.357 8 H CB 1.508 31.234 29.762 -0.060 0.000 1.426 8 H HN 0.365 nan 8.280 nan 0.000 0.470 9 I N 4.428 124.826 120.570 -0.287 0.000 2.404 9 I HA 0.233 4.398 4.170 -0.010 0.000 0.293 9 I C -0.601 175.248 176.117 -0.446 0.000 0.992 9 I CA -0.589 60.593 61.300 -0.195 0.000 1.149 9 I CB 1.147 39.032 38.000 -0.191 0.000 1.315 9 I HN 0.324 nan 8.210 nan 0.000 0.446 10 F N 3.145 123.112 119.950 0.029 0.000 2.495 10 F HA 0.617 5.144 4.527 -0.001 0.000 0.327 10 F C 0.443 176.289 175.800 0.076 0.000 1.103 10 F CA -0.714 57.316 58.000 0.051 0.000 0.949 10 F CB 2.229 41.262 39.000 0.056 0.000 1.142 10 F HN 0.357 nan 8.300 nan 0.000 0.457 11 T N -1.173 113.538 114.554 0.262 0.000 2.903 11 T HA 0.732 5.076 4.350 -0.010 0.000 0.299 11 T C -1.645 173.196 174.700 0.236 0.000 1.093 11 T CA -0.638 61.596 62.100 0.223 0.000 1.002 11 T CB 2.579 71.554 68.868 0.179 0.000 1.127 11 T HN 0.544 nan 8.240 nan 0.000 0.488 12 D N -1.028 119.511 120.400 0.231 0.000 2.622 12 D HA 0.687 5.321 4.640 -0.010 0.000 0.255 12 D C -0.753 175.686 176.300 0.230 0.000 1.246 12 D CA -0.051 54.086 54.000 0.229 0.000 0.795 12 D CB 2.038 42.981 40.800 0.238 0.000 1.369 12 D HN 1.052 nan 8.370 nan 0.000 0.425 13 G N -0.348 108.579 108.800 0.211 0.000 2.619 13 G HA2 0.616 4.570 3.960 -0.010 0.000 0.296 13 G HA3 0.616 4.570 3.960 -0.010 0.000 0.296 13 G C -1.460 173.539 174.900 0.165 0.000 1.334 13 G CA -0.495 44.717 45.100 0.187 0.000 0.934 13 G HN 0.522 nan 8.290 nan 0.000 0.476 14 S N -1.373 114.401 115.700 0.124 0.000 2.537 14 S HA 0.627 5.091 4.470 -0.010 0.000 0.271 14 S C -1.606 173.036 174.600 0.068 0.000 1.148 14 S CA -0.650 57.613 58.200 0.106 0.000 0.868 14 S CB 1.519 64.766 63.200 0.079 0.000 1.115 14 S HN 1.412 nan 8.310 nan 0.000 0.461 15 C N 4.757 124.091 119.300 0.056 0.000 2.701 15 C HA 0.576 5.030 4.460 -0.010 0.000 0.336 15 C C -1.138 173.869 174.990 0.029 0.000 1.123 15 C CA -0.643 58.394 59.018 0.033 0.000 1.326 15 C CB 0.404 28.149 27.740 0.009 0.000 1.833 15 C HN 0.934 nan 8.230 nan 0.000 0.473 16 L N 6.617 127.854 121.223 0.024 0.000 2.352 16 L HA 0.560 4.895 4.340 -0.010 0.000 0.272 16 L C 0.927 177.805 176.870 0.014 0.000 1.109 16 L CA 0.551 55.403 54.840 0.021 0.000 0.952 16 L CB -0.101 41.969 42.059 0.018 0.000 1.314 16 L HN 1.143 nan 8.230 nan 0.000 0.427 17 G N 2.254 111.060 108.800 0.011 0.000 2.712 17 G HA2 -0.225 3.729 3.960 -0.010 0.000 0.686 17 G HA3 -0.225 3.729 3.960 -0.010 0.000 0.686 17 G C -0.834 174.062 174.900 -0.007 0.000 1.321 17 G CA -0.697 44.405 45.100 0.003 0.000 0.813 17 G HN 0.705 nan 8.290 nan 0.000 0.599 18 N N 1.057 119.746 118.700 -0.018 0.000 2.793 18 N HA 0.489 5.223 4.740 -0.010 0.000 0.251 18 N C -1.325 174.157 175.510 -0.046 0.000 1.308 18 N CA -0.473 52.555 53.050 -0.038 0.000 0.781 18 N CB 1.324 39.790 38.487 -0.036 0.000 1.439 18 N HN 0.705 nan 8.380 nan 0.000 0.562 19 P HA 0.778 nan 4.420 nan 0.000 0.289 19 P C 0.102 177.387 177.300 -0.024 0.000 1.299 19 P CA -0.130 62.935 63.100 -0.058 0.000 0.766 19 P CB 0.716 32.372 31.700 -0.072 0.000 1.226 20 G N -1.198 107.594 108.800 -0.013 0.000 2.339 20 G HA2 0.155 4.110 3.960 -0.010 0.000 0.381 20 G HA3 0.155 4.110 3.960 -0.010 0.000 0.381 20 G C -3.372 171.541 174.900 0.022 0.000 1.400 20 G CA -0.947 44.157 45.100 0.007 0.000 1.002 20 G HN 0.561 nan 8.290 nan 0.000 0.633 21 P HA 0.436 nan 4.420 nan 0.000 0.267 21 P C 0.526 177.861 177.300 0.059 0.000 1.200 21 P CA 0.991 64.123 63.100 0.053 0.000 0.772 21 P CB 1.362 33.084 31.700 0.037 0.000 0.855 22 G N 0.126 108.987 108.800 0.101 0.000 2.721 22 G HA2 0.741 4.695 3.960 -0.010 0.000 0.296 22 G HA3 0.741 4.695 3.960 -0.010 0.000 0.296 22 G C -1.173 173.820 174.900 0.156 0.000 1.383 22 G CA -0.515 44.646 45.100 0.101 0.000 0.788 22 G HN 0.729 nan 8.290 nan 0.000 0.500 23 G N -1.856 107.022 108.800 0.131 0.000 2.559 23 G HA2 0.717 4.671 3.960 -0.010 0.000 0.291 23 G HA3 0.717 4.671 3.960 -0.010 0.000 0.291 23 G C -1.519 173.459 174.900 0.130 0.000 1.424 23 G CA -0.238 44.926 45.100 0.106 0.000 0.786 23 G HN 1.415 nan 8.290 nan 0.000 0.485 24 Y N -1.690 118.680 120.300 0.117 0.000 2.662 24 Y HA 0.900 5.445 4.550 -0.009 0.000 0.335 24 Y C 0.203 176.150 175.900 0.078 0.000 1.066 24 Y CA -1.300 56.856 58.100 0.094 0.000 1.116 24 Y CB 1.968 40.489 38.460 0.102 0.000 1.308 24 Y HN 1.057 nan 8.280 nan 0.000 0.502 25 G N 0.990 109.985 108.800 0.324 0.000 2.766 25 G HA2 0.635 4.589 3.960 -0.010 0.000 0.297 25 G HA3 0.635 4.589 3.960 -0.010 0.000 0.297 25 G C -2.173 172.880 174.900 0.255 0.000 1.431 25 G CA -0.830 44.380 45.100 0.183 0.000 1.042 25 G HN 0.727 nan 8.290 nan 0.000 0.542 26 I N 1.586 122.290 120.570 0.223 0.000 2.610 26 I HA 0.357 4.521 4.170 -0.010 0.000 0.289 26 I C -0.695 175.525 176.117 0.171 0.000 1.163 26 I CA -1.012 60.415 61.300 0.212 0.000 1.044 26 I CB 2.601 40.734 38.000 0.221 0.000 1.251 26 I HN 0.223 nan 8.210 nan 0.000 0.424 27 V N 6.652 126.687 119.914 0.201 0.000 2.513 27 V HA 0.528 4.642 4.120 -0.010 0.000 0.299 27 V C -0.114 176.146 176.094 0.277 0.000 1.035 27 V CA -0.468 61.945 62.300 0.188 0.000 0.889 27 V CB 1.987 33.867 31.823 0.096 0.000 0.988 27 V HN 0.610 nan 8.190 nan 0.000 0.440 28 M N 5.017 124.741 119.600 0.206 0.000 2.134 28 M HA 0.509 4.983 4.480 -0.010 0.000 0.310 28 M C -0.783 175.650 176.300 0.223 0.000 0.966 28 M CA -0.502 54.920 55.300 0.203 0.000 0.922 28 M CB 1.900 34.573 32.600 0.121 0.000 1.537 28 M HN 0.492 nan 8.290 nan 0.000 0.424 29 K N 2.787 123.363 120.400 0.292 0.000 2.206 29 K HA 0.521 4.835 4.320 -0.010 0.000 0.264 29 K C -1.594 175.216 176.600 0.350 0.000 0.967 29 K CA -0.725 55.728 56.287 0.277 0.000 0.844 29 K CB 2.355 34.994 32.500 0.232 0.000 1.099 29 K HN 0.511 nan 8.250 nan 0.000 0.441 30 Y N 3.497 123.892 120.300 0.158 0.000 2.332 30 Y HA 0.188 4.732 4.550 -0.010 0.000 0.325 30 Y C 0.155 176.130 175.900 0.125 0.000 1.054 30 Y CA -0.798 57.363 58.100 0.101 0.000 1.119 30 Y CB 0.551 39.004 38.460 -0.012 0.000 1.168 30 Y HN 0.744 nan 8.280 nan 0.000 0.439 31 K N 2.590 122.654 120.400 -0.561 0.000 1.824 31 K HA -0.284 4.031 4.320 -0.010 0.000 0.120 31 K C 0.876 177.433 176.600 -0.071 0.000 1.268 31 K CA 2.051 58.113 56.287 -0.375 0.000 0.420 31 K CB -1.480 30.666 32.500 -0.589 0.000 0.586 31 K HN 0.941 nan 8.250 nan 0.000 0.907 32 G N 0.981 109.795 108.800 0.024 0.000 3.189 32 G HA2 0.085 4.039 3.960 -0.010 0.000 0.225 32 G HA3 0.085 4.039 3.960 -0.010 0.000 0.225 32 G C -0.434 174.455 174.900 -0.019 0.000 1.159 32 G CA 0.072 45.166 45.100 -0.010 0.000 0.763 32 G HN 0.358 nan 8.290 nan 0.000 0.549 33 H N 0.619 119.668 119.070 -0.034 0.000 2.690 33 H HA 0.479 5.030 4.556 -0.008 0.000 0.314 33 H C -0.171 175.194 175.328 0.062 0.000 1.069 33 H CA 0.070 56.137 56.048 0.032 0.000 1.436 33 H CB 1.052 30.868 29.762 0.090 0.000 1.462 33 H HN -0.109 nan 8.280 nan 0.000 0.511 34 T N 4.871 119.508 114.554 0.139 0.000 2.792 34 T HA 0.438 4.783 4.350 -0.010 0.000 0.280 34 T C -0.270 174.491 174.700 0.102 0.000 0.990 34 T CA -1.179 60.986 62.100 0.109 0.000 0.960 34 T CB 0.874 69.770 68.868 0.047 0.000 0.939 34 T HN 0.631 nan 8.240 nan 0.000 0.439 35 K N 2.010 122.476 120.400 0.110 0.000 2.426 35 K HA 0.682 4.996 4.320 -0.010 0.000 0.251 35 K C -1.143 175.507 176.600 0.082 0.000 0.941 35 K CA -1.064 55.276 56.287 0.088 0.000 0.808 35 K CB 2.519 35.073 32.500 0.091 0.000 1.265 35 K HN 0.477 nan 8.250 nan 0.000 0.432 36 E N 2.722 122.961 120.200 0.065 0.000 2.207 36 E HA 0.488 4.832 4.350 -0.010 0.000 0.270 36 E C -0.711 175.933 176.600 0.072 0.000 0.927 36 E CA -0.879 55.561 56.400 0.066 0.000 0.799 36 E CB 2.100 31.824 29.700 0.040 0.000 1.172 36 E HN 0.443 nan 8.360 nan 0.000 0.404 37 M N 1.136 120.795 119.600 0.099 0.000 2.550 37 M HA 0.523 4.997 4.480 -0.010 0.000 0.292 37 M C -0.766 175.598 176.300 0.107 0.000 1.221 37 M CA -0.782 54.592 55.300 0.124 0.000 0.873 37 M CB 2.354 35.067 32.600 0.188 0.000 1.727 37 M HN 0.692 nan 8.290 nan 0.000 0.459 38 S N 0.094 115.787 115.700 -0.012 0.000 2.643 38 S HA 1.014 5.478 4.470 -0.010 0.000 0.270 38 S C -0.892 173.265 174.600 -0.738 0.000 1.166 38 S CA -0.530 57.452 58.200 -0.364 0.000 0.815 38 S CB 2.207 65.263 63.200 -0.240 0.000 1.139 38 S HN 1.192 nan 8.310 nan 0.000 0.472 39 G N -1.232 106.833 108.800 -1.224 0.000 2.667 39 G HA2 0.661 4.615 3.960 -0.010 0.000 0.294 39 G HA3 0.661 4.615 3.960 -0.010 0.000 0.294 39 G C -0.728 173.920 174.900 -0.420 0.000 1.467 39 G CA -0.166 44.470 45.100 -0.772 0.000 0.852 39 G HN 1.236 nan 8.290 nan 0.000 0.521 40 G N -0.687 107.925 108.800 -0.314 0.000 2.566 40 G HA2 0.729 4.683 3.960 -0.010 0.000 0.311 40 G HA3 0.729 4.683 3.960 -0.010 0.000 0.311 40 G C -1.340 173.334 174.900 -0.377 0.000 1.322 40 G CA -0.691 44.306 45.100 -0.173 0.000 0.969 40 G HN 0.462 nan 8.290 nan 0.000 0.490 41 F N 0.753 120.700 119.950 -0.005 0.000 2.551 41 F HA 0.344 4.864 4.527 -0.011 0.000 0.316 41 F C 1.555 177.357 175.800 0.004 0.000 1.089 41 F CA -0.702 57.306 58.000 0.012 0.000 0.915 41 F CB 2.717 41.737 39.000 0.033 0.000 1.186 41 F HN 0.554 nan 8.300 nan 0.000 0.456 42 S N 1.649 117.440 115.700 0.151 0.000 2.355 42 S HA -0.029 4.435 4.470 -0.010 0.000 0.222 42 S C 0.142 174.798 174.600 0.093 0.000 1.031 42 S CA 0.770 59.024 58.200 0.090 0.000 0.993 42 S CB -0.018 63.216 63.200 0.056 0.000 0.859 42 S HN 0.447 nan 8.310 nan 0.000 0.453 43 L N 0.844 122.136 121.223 0.116 0.000 2.404 43 L HA 0.744 5.078 4.340 -0.010 0.000 0.272 43 L C -0.421 176.480 176.870 0.052 0.000 0.980 43 L CA 0.279 55.164 54.840 0.075 0.000 0.836 43 L CB 1.604 43.704 42.059 0.070 0.000 1.238 43 L HN 0.354 nan 8.230 nan 0.000 0.408 44 T N 1.688 116.244 114.554 0.004 0.000 2.630 44 T HA 0.763 5.107 4.350 -0.010 0.000 0.300 44 T C -1.056 173.585 174.700 -0.100 0.000 1.261 44 T CA 0.374 62.432 62.100 -0.071 0.000 1.060 44 T CB 1.329 70.137 68.868 -0.099 0.000 1.670 44 T HN 0.761 nan 8.240 nan 0.000 0.473 45 T N -0.398 114.079 114.554 -0.127 0.000 2.906 45 T HA 0.450 4.794 4.350 -0.010 0.000 0.295 45 T C 0.801 175.444 174.700 -0.096 0.000 1.075 45 T CA -0.560 61.463 62.100 -0.128 0.000 1.005 45 T CB 1.597 70.353 68.868 -0.186 0.000 1.136 45 T HN 0.518 nan 8.240 nan 0.000 0.498 46 N N 1.193 119.844 118.700 -0.081 0.000 2.094 46 N HA -0.157 4.577 4.740 -0.010 0.000 0.191 46 N C 1.625 177.089 175.510 -0.077 0.000 1.023 46 N CA 2.258 55.276 53.050 -0.052 0.000 0.857 46 N CB -0.387 38.077 38.487 -0.039 0.000 1.013 46 N HN 0.707 nan 8.380 nan 0.000 0.426 47 N N -0.661 117.931 118.700 -0.180 0.000 2.171 47 N HA -0.036 4.698 4.740 -0.010 0.000 0.184 47 N C 1.562 177.001 175.510 -0.118 0.000 1.021 47 N CA 0.591 53.465 53.050 -0.293 0.000 0.854 47 N CB 0.026 38.047 38.487 -0.778 0.000 0.994 47 N HN 0.238 nan 8.380 nan 0.000 0.426 48 R N 0.283 120.701 120.500 -0.137 0.000 2.127 48 R HA -0.041 4.293 4.340 -0.010 0.000 0.238 48 R C 1.865 178.098 176.300 -0.111 0.000 1.134 48 R CA 1.035 57.058 56.100 -0.129 0.000 0.975 48 R CB -0.123 30.068 30.300 -0.181 0.000 0.865 48 R HN 0.295 nan 8.270 nan 0.000 0.447 49 M N 0.245 119.808 119.600 -0.062 0.000 2.236 49 M HA -0.050 4.424 4.480 -0.010 0.000 0.266 49 M C 1.766 178.105 176.300 0.065 0.000 1.070 49 M CA 1.396 56.704 55.300 0.014 0.000 1.137 49 M CB -0.541 32.101 32.600 0.070 0.000 1.378 49 M HN 0.126 nan 8.290 nan 0.000 0.426 50 E N 0.433 120.677 120.200 0.074 0.000 2.209 50 E HA -0.149 4.195 4.350 -0.010 0.000 0.196 50 E C 2.090 178.749 176.600 0.098 0.000 0.993 50 E CA 0.836 57.310 56.400 0.124 0.000 0.819 50 E CB 0.039 29.835 29.700 0.159 0.000 0.745 50 E HN 0.397 nan 8.360 nan 0.000 0.477 51 L N 0.133 121.370 121.223 0.023 0.000 2.202 51 L HA -0.043 4.291 4.340 -0.010 0.000 0.205 51 L C 2.170 178.964 176.870 -0.126 0.000 1.083 51 L CA 0.164 54.947 54.840 -0.096 0.000 0.790 51 L CB 0.085 41.987 42.059 -0.261 0.000 0.942 51 L HN 0.192 nan 8.230 nan 0.000 0.452 52 L N 0.177 121.312 121.223 -0.147 0.000 2.131 52 L HA -0.128 4.206 4.340 -0.010 0.000 0.210 52 L C 2.508 179.196 176.870 -0.303 0.000 1.092 52 L CA 1.857 56.556 54.840 -0.234 0.000 0.759 52 L CB -0.689 41.210 42.059 -0.266 0.000 0.903 52 L HN 0.218 nan 8.230 nan 0.000 0.435 53 A N 0.967 123.686 122.820 -0.168 0.000 1.849 53 A HA -0.152 4.162 4.320 -0.010 0.000 0.217 53 A C 0.033 177.572 177.584 -0.075 0.000 1.202 53 A CA 2.159 54.130 52.037 -0.111 0.000 0.629 53 A CB -2.249 16.824 19.000 0.123 0.000 0.834 53 A HN 0.484 nan 8.150 nan 0.000 0.447 54 P HA -0.124 nan 4.420 nan 0.000 0.218 54 P C 1.563 178.869 177.300 0.010 0.000 1.149 54 P CA 1.158 64.298 63.100 0.065 0.000 0.817 54 P CB -0.182 31.669 31.700 0.252 0.000 0.785 55 I N -0.447 120.107 120.570 -0.028 0.000 2.142 55 I HA -0.198 3.966 4.170 -0.010 0.000 0.240 55 I C 2.628 178.699 176.117 -0.078 0.000 1.078 55 I CA 1.255 62.531 61.300 -0.041 0.000 1.343 55 I CB -0.874 37.078 38.000 -0.080 0.000 1.046 55 I HN -0.195 nan 8.210 nan 0.000 0.405 56 V N 1.115 120.929 119.914 -0.166 0.000 2.287 56 V HA -0.343 3.771 4.120 -0.010 0.000 0.248 56 V C 2.710 178.760 176.094 -0.073 0.000 1.053 56 V CA 2.134 64.342 62.300 -0.153 0.000 1.027 56 V CB -1.049 30.569 31.823 -0.342 0.000 0.646 56 V HN 0.526 nan 8.190 nan 0.000 0.447 57 A N -0.562 122.216 122.820 -0.071 0.000 1.902 57 A HA -0.150 4.164 4.320 -0.010 0.000 0.217 57 A C 2.189 179.721 177.584 -0.087 0.000 1.181 57 A CA 1.920 53.930 52.037 -0.045 0.000 0.623 57 A CB -0.423 18.555 19.000 -0.036 0.000 0.818 57 A HN 0.527 nan 8.150 nan 0.000 0.443 58 L N -1.068 120.096 121.223 -0.099 0.000 2.127 58 L HA -0.066 4.268 4.340 -0.010 0.000 0.203 58 L C 2.383 179.223 176.870 -0.050 0.000 1.080 58 L CA 1.020 55.768 54.840 -0.153 0.000 0.768 58 L CB -0.609 41.381 42.059 -0.116 0.000 0.924 58 L HN 0.401 nan 8.230 nan 0.000 0.444 59 E N 0.811 121.012 120.200 0.002 0.000 2.267 59 E HA -0.210 4.134 4.350 -0.010 0.000 0.197 59 E C 2.145 178.761 176.600 0.026 0.000 0.998 59 E CA 0.988 57.409 56.400 0.035 0.000 0.830 59 E CB -0.178 29.535 29.700 0.021 0.000 0.751 59 E HN 0.502 nan 8.360 nan 0.000 0.491 60 A N 1.237 124.057 122.820 -0.000 0.000 2.066 60 A HA -0.025 4.289 4.320 -0.010 0.000 0.218 60 A C 1.235 178.822 177.584 0.004 0.000 1.157 60 A CA 0.319 52.360 52.037 0.006 0.000 0.670 60 A CB -0.310 18.693 19.000 0.005 0.000 0.804 60 A HN 0.086 nan 8.150 nan 0.000 0.453 61 L N -0.304 120.915 121.223 -0.007 0.000 2.456 61 L HA 0.093 4.427 4.340 -0.010 0.000 0.272 61 L C 1.325 178.235 176.870 0.067 0.000 1.189 61 L CA -0.041 54.804 54.840 0.009 0.000 0.846 61 L CB 0.598 42.632 42.059 -0.042 0.000 1.111 61 L HN 0.223 nan 8.230 nan 0.000 0.475 62 K N 1.148 121.570 120.400 0.036 0.000 2.354 62 K HA 0.085 4.399 4.320 -0.010 0.000 0.194 62 K C 0.027 176.637 176.600 0.017 0.000 1.045 62 K CA 0.250 56.550 56.287 0.022 0.000 1.026 62 K CB 0.560 33.060 32.500 -0.000 0.000 0.866 62 K HN 0.693 nan 8.250 nan 0.000 0.530 63 E N 0.640 120.856 120.200 0.027 0.000 2.429 63 E HA 0.318 4.662 4.350 -0.010 0.000 0.276 63 E C -2.959 173.653 176.600 0.020 0.000 0.953 63 E CA -2.464 53.935 56.400 -0.002 0.000 0.787 63 E CB 1.587 31.270 29.700 -0.028 0.000 1.307 63 E HN -0.269 nan 8.360 nan 0.000 0.458 64 P HA 0.007 nan 4.420 nan 0.000 0.262 64 P C -0.353 176.957 177.300 0.017 0.000 1.182 64 P CA 0.048 63.096 63.100 -0.086 0.000 0.761 64 P CB 0.133 31.767 31.700 -0.111 0.000 0.795 65 C N 1.650 121.026 119.300 0.126 0.000 3.241 65 C HA 0.487 4.942 4.460 -0.010 0.000 0.312 65 C C 0.032 175.024 174.990 0.002 0.000 1.350 65 C CA -1.124 57.910 59.018 0.027 0.000 1.415 65 C CB 1.265 28.980 27.740 -0.040 0.000 1.770 65 C HN 0.488 nan 8.230 nan 0.000 0.466 66 K N 0.800 121.163 120.400 -0.062 0.000 2.339 66 K HA 0.588 4.902 4.320 -0.010 0.000 0.286 66 K C -1.232 175.268 176.600 -0.166 0.000 1.050 66 K CA -0.038 56.188 56.287 -0.101 0.000 0.956 66 K CB 0.194 32.635 32.500 -0.099 0.000 0.990 66 K HN 0.505 nan 8.250 nan 0.000 0.475 67 I N 5.397 125.839 120.570 -0.214 0.000 2.441 67 I HA 0.323 4.487 4.170 -0.010 0.000 0.295 67 I C -0.284 175.618 176.117 -0.358 0.000 0.994 67 I CA -0.403 60.713 61.300 -0.306 0.000 1.144 67 I CB 1.747 39.527 38.000 -0.367 0.000 1.314 67 I HN 0.486 nan 8.210 nan 0.000 0.445 68 I N 6.704 127.035 120.570 -0.397 0.000 2.339 68 I HA 0.385 4.549 4.170 -0.010 0.000 0.290 68 I C -0.831 175.003 176.117 -0.472 0.000 0.994 68 I CA -0.580 60.477 61.300 -0.405 0.000 1.191 68 I CB 1.275 39.070 38.000 -0.343 0.000 1.343 68 I HN 0.311 nan 8.210 nan 0.000 0.458 69 L N 6.589 127.473 121.223 -0.565 0.000 2.342 69 L HA 0.454 4.788 4.340 -0.010 0.000 0.276 69 L C -0.548 176.049 176.870 -0.454 0.000 0.997 69 L CA -0.110 54.374 54.840 -0.595 0.000 0.838 69 L CB 1.520 43.042 42.059 -0.894 0.000 1.224 69 L HN 0.544 nan 8.230 nan 0.000 0.416 70 T N 2.319 116.646 114.554 -0.379 0.000 2.795 70 T HA 0.549 4.893 4.350 -0.010 0.000 0.282 70 T C -0.458 174.252 174.700 0.016 0.000 0.980 70 T CA -0.489 61.493 62.100 -0.197 0.000 1.012 70 T CB 1.320 70.080 68.868 -0.179 0.000 0.936 70 T HN 0.597 nan 8.240 nan 0.000 0.457 71 S N 2.374 118.159 115.700 0.143 0.000 2.562 71 S HA 0.343 4.807 4.470 -0.010 0.000 0.274 71 S C -1.626 173.231 174.600 0.428 0.000 1.160 71 S CA -1.039 57.349 58.200 0.313 0.000 0.933 71 S CB 1.477 64.917 63.200 0.400 0.000 1.100 71 S HN 0.695 nan 8.310 nan 0.000 0.468 72 D N 2.397 122.980 120.400 0.305 0.000 2.639 72 D HA 0.324 4.958 4.640 -0.010 0.000 0.233 72 D C -0.296 176.128 176.300 0.206 0.000 1.161 72 D CA -0.339 53.811 54.000 0.249 0.000 1.003 72 D CB 0.262 41.166 40.800 0.172 0.000 1.034 72 D HN 0.469 nan 8.370 nan 0.000 0.514 73 S N 2.219 118.054 115.700 0.226 0.000 2.381 73 S HA 0.058 4.522 4.470 -0.010 0.000 0.193 73 S C 0.982 175.629 174.600 0.077 0.000 1.287 73 S CA -0.628 57.675 58.200 0.172 0.000 1.199 73 S CB 1.049 64.379 63.200 0.217 0.000 1.214 73 S HN 0.115 nan 8.310 nan 0.000 0.444 74 Q N 1.917 121.723 119.800 0.011 0.000 2.197 74 Q HA -0.205 4.129 4.340 -0.010 0.000 0.211 74 Q C 1.178 177.132 176.000 -0.077 0.000 0.993 74 Q CA 2.044 57.778 55.803 -0.115 0.000 0.883 74 Q CB -0.648 28.059 28.738 -0.052 0.000 0.916 74 Q HN 0.944 nan 8.270 nan 0.000 0.418 75 Y N 0.841 121.139 120.300 -0.003 0.000 2.181 75 Y HA -0.268 4.276 4.550 -0.010 0.000 0.284 75 Y C 2.176 178.194 175.900 0.197 0.000 1.179 75 Y CA 1.471 59.667 58.100 0.161 0.000 1.179 75 Y CB -0.118 38.480 38.460 0.231 0.000 0.973 75 Y HN -0.094 nan 8.280 nan 0.000 0.519 76 V N -0.135 119.794 119.914 0.024 0.000 2.500 76 V HA -0.147 3.967 4.120 -0.010 0.000 0.243 76 V C 2.453 178.350 176.094 -0.328 0.000 1.039 76 V CA 1.537 63.834 62.300 -0.004 0.000 1.053 76 V CB -0.598 31.286 31.823 0.100 0.000 0.695 76 V HN 0.248 nan 8.190 nan 0.000 0.463 77 R N 0.137 120.102 120.500 -0.893 0.000 2.159 77 R HA -0.340 3.994 4.340 -0.010 0.000 0.249 77 R C 2.358 178.097 176.300 -0.934 0.000 1.136 77 R CA 2.631 57.830 56.100 -1.502 0.000 0.951 77 R CB -0.264 28.905 30.300 -1.885 0.000 0.876 77 R HN 0.420 nan 8.270 nan 0.000 0.440 78 Q N -0.806 118.447 119.800 -0.912 0.000 2.224 78 Q HA -0.024 4.310 4.340 -0.010 0.000 0.203 78 Q C 1.694 176.766 176.000 -1.548 0.000 0.970 78 Q CA 1.683 56.714 55.803 -1.288 0.000 0.865 78 Q CB -0.261 27.535 28.738 -1.568 0.000 0.922 78 Q HN 0.527 nan 8.270 nan 0.000 0.445 79 G N 0.364 108.591 108.800 -0.954 0.000 2.404 79 G HA2 -0.147 3.807 3.960 -0.010 0.000 0.213 79 G HA3 -0.147 3.807 3.960 -0.010 0.000 0.213 79 G C 1.333 175.934 174.900 -0.498 0.000 1.189 79 G CA 0.819 45.477 45.100 -0.737 0.000 0.796 79 G HN 0.529 nan 8.290 nan 0.000 0.532 80 I N -1.780 118.599 120.570 -0.319 0.000 2.876 80 I HA 0.163 4.327 4.170 -0.010 0.000 0.264 80 I C 2.367 178.321 176.117 -0.272 0.000 1.204 80 I CA 0.786 61.937 61.300 -0.248 0.000 1.485 80 I CB -0.061 37.732 38.000 -0.345 0.000 1.103 80 I HN -0.024 nan 8.210 nan 0.000 0.446 81 M N 0.544 119.913 119.600 -0.385 0.000 2.077 81 M HA -0.049 4.425 4.480 -0.010 0.000 0.261 81 M C 1.717 177.846 176.300 -0.286 0.000 1.070 81 M CA 1.888 57.003 55.300 -0.309 0.000 1.125 81 M CB -1.148 31.252 32.600 -0.334 0.000 1.339 81 M HN 0.351 nan 8.290 nan 0.000 0.409 82 T N -2.415 111.834 114.554 -0.509 0.000 3.105 82 T HA 0.055 4.399 4.350 -0.010 0.000 0.257 82 T C 1.286 175.563 174.700 -0.706 0.000 0.949 82 T CA -0.236 61.554 62.100 -0.517 0.000 0.959 82 T CB 0.312 68.786 68.868 -0.657 0.000 1.205 82 T HN 0.246 nan 8.240 nan 0.000 0.496 83 W N 1.352 122.079 121.300 -0.955 0.000 2.525 83 W HA 0.425 5.079 4.660 -0.010 0.000 0.288 83 W C 1.915 177.445 176.519 -1.649 0.000 1.200 83 W CA -0.568 55.841 57.345 -1.561 0.000 1.349 83 W CB -1.153 27.013 29.460 -2.158 0.000 1.102 83 W HN 0.201 nan 8.180 nan 0.000 0.558 84 I N 0.641 120.705 120.570 -0.844 0.000 2.179 84 I HA -0.374 3.790 4.170 -0.010 0.000 0.242 84 I C 2.617 178.493 176.117 -0.401 0.000 1.088 84 I CA 2.302 63.346 61.300 -0.428 0.000 1.357 84 I CB -0.479 37.462 38.000 -0.098 0.000 1.051 84 I HN 0.057 nan 8.210 nan 0.000 0.409 85 H N -0.733 118.162 119.070 -0.292 0.000 2.353 85 H HA -0.032 4.518 4.556 -0.010 0.000 0.300 85 H C 2.139 177.316 175.328 -0.251 0.000 1.090 85 H CA 1.321 57.233 56.048 -0.226 0.000 1.327 85 H CB -1.256 28.411 29.762 -0.159 0.000 1.383 85 H HN 0.220 nan 8.280 nan 0.000 0.508 86 G N 0.310 108.734 108.800 -0.627 0.000 2.418 86 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.217 86 G HA3 -0.228 3.726 3.960 -0.010 0.000 0.217 86 G C 1.035 175.791 174.900 -0.240 0.000 1.158 86 G CA 0.637 45.510 45.100 -0.377 0.000 0.771 86 G HN 0.384 nan 8.290 nan 0.000 0.545 87 W N 0.832 121.867 121.300 -0.442 0.000 2.379 87 W HA 0.108 4.761 4.660 -0.011 0.000 0.307 87 W C 2.551 178.594 176.519 -0.794 0.000 1.200 87 W CA 0.867 57.898 57.345 -0.523 0.000 1.297 87 W CB -0.783 28.357 29.460 -0.534 0.000 1.140 87 W HN 0.227 nan 8.180 nan 0.000 0.507 88 K N 0.957 120.881 120.400 -0.794 0.000 2.057 88 K HA -0.232 4.082 4.320 -0.010 0.000 0.207 88 K C 2.122 178.497 176.600 -0.376 0.000 1.049 88 K CA 1.992 57.746 56.287 -0.889 0.000 0.931 88 K CB -0.260 31.914 32.500 -0.543 0.000 0.714 88 K HN -0.069 nan 8.250 nan 0.000 0.440 89 K N 0.554 120.823 120.400 -0.219 0.000 2.097 89 K HA -0.137 4.177 4.320 -0.010 0.000 0.206 89 K C 0.662 177.215 176.600 -0.077 0.000 1.049 89 K CA 1.913 58.138 56.287 -0.103 0.000 0.933 89 K CB -0.022 32.445 32.500 -0.056 0.000 0.717 89 K HN 0.162 nan 8.250 nan 0.000 0.442 90 N N 0.079 118.728 118.700 -0.084 0.000 2.362 90 N HA 0.108 4.842 4.740 -0.010 0.000 0.211 90 N C -0.379 175.116 175.510 -0.024 0.000 1.170 90 N CA 0.494 53.521 53.050 -0.038 0.000 0.828 90 N CB 0.785 39.266 38.487 -0.010 0.000 1.034 90 N HN 0.397 nan 8.380 nan 0.000 0.475 91 G N 0.740 109.516 108.800 -0.040 0.000 2.393 91 G HA2 -0.292 3.662 3.960 -0.010 0.000 0.299 91 G HA3 -0.292 3.662 3.960 -0.010 0.000 0.299 91 G C -0.169 174.829 174.900 0.163 0.000 0.990 91 G CA 0.090 45.222 45.100 0.054 0.000 1.118 91 G HN 0.637 nan 8.290 nan 0.000 0.513 92 W N -2.650 118.674 121.300 0.040 0.000 5.770 92 W HA -0.198 4.456 4.660 -0.010 0.000 0.389 92 W C 1.102 177.562 176.519 -0.098 0.000 1.469 92 W CA 1.187 58.524 57.345 -0.014 0.000 0.975 92 W CB -1.873 27.590 29.460 0.005 0.000 2.622 92 W HN 0.920 nan 8.180 nan 0.000 1.500 93 M N -1.838 117.790 119.600 0.046 0.000 2.465 93 M HA 0.537 5.011 4.480 -0.010 0.000 0.284 93 M C 0.597 176.872 176.300 -0.042 0.000 1.212 93 M CA -0.326 54.962 55.300 -0.020 0.000 0.910 93 M CB 1.515 34.122 32.600 0.012 0.000 1.725 93 M HN -0.054 nan 8.290 nan 0.000 0.477 94 T N 0.292 114.803 114.554 -0.072 0.000 2.575 94 T HA 0.070 4.414 4.350 -0.010 0.000 0.380 94 T C 0.873 175.564 174.700 -0.014 0.000 1.057 94 T CA 0.807 62.882 62.100 -0.040 0.000 1.062 94 T CB -0.082 68.756 68.868 -0.050 0.000 1.089 94 T HN 0.959 nan 8.240 nan 0.000 0.529 95 S N -1.046 114.649 115.700 -0.008 0.000 2.559 95 S HA 0.237 4.701 4.470 -0.010 0.000 0.226 95 S C 0.533 175.131 174.600 -0.003 0.000 1.000 95 S CA -0.364 57.835 58.200 -0.002 0.000 0.948 95 S CB -0.499 62.702 63.200 0.001 0.000 0.870 95 S HN 0.839 nan 8.310 nan 0.000 0.497 96 N N 0.260 118.956 118.700 -0.006 0.000 2.672 96 N HA 0.461 5.195 4.740 -0.010 0.000 0.295 96 N C 0.674 176.179 175.510 -0.007 0.000 1.924 96 N CA 0.459 53.506 53.050 -0.005 0.000 0.851 96 N CB 0.225 38.709 38.487 -0.006 0.000 1.281 96 N HN 0.290 nan 8.380 nan 0.000 0.494 97 G N -0.097 108.699 108.800 -0.007 0.000 2.349 97 G HA2 -0.325 3.629 3.960 -0.010 0.000 0.213 97 G HA3 -0.325 3.629 3.960 -0.010 0.000 0.213 97 G C 0.276 175.169 174.900 -0.010 0.000 1.044 97 G CA -0.010 45.087 45.100 -0.005 0.000 0.633 97 G HN 0.671 nan 8.290 nan 0.000 0.506 98 T N 2.072 116.615 114.554 -0.019 0.000 2.849 98 T HA 0.432 4.776 4.350 -0.010 0.000 0.289 98 T C -2.103 172.571 174.700 -0.043 0.000 1.010 98 T CA 0.091 62.173 62.100 -0.028 0.000 1.161 98 T CB 1.114 69.963 68.868 -0.031 0.000 0.989 98 T HN 0.334 nan 8.240 nan 0.000 0.523 99 P HA 0.292 nan 4.420 nan 0.000 0.278 99 P C 0.440 177.665 177.300 -0.125 0.000 1.238 99 P CA -0.845 62.223 63.100 -0.054 0.000 0.794 99 P CB 0.524 32.206 31.700 -0.029 0.000 0.955 100 V N 0.505 120.284 119.914 -0.224 0.000 2.928 100 V HA -0.010 4.104 4.120 -0.010 0.000 0.307 100 V C 0.550 176.500 176.094 -0.240 0.000 1.105 100 V CA -0.283 61.750 62.300 -0.444 0.000 1.223 100 V CB -0.329 30.836 31.823 -1.095 0.000 0.930 100 V HN 0.433 nan 8.190 nan 0.000 0.499 101 K N 3.883 124.157 120.400 -0.211 0.000 2.484 101 K HA 0.002 4.316 4.320 -0.010 0.000 0.280 101 K C 0.669 177.324 176.600 0.092 0.000 1.013 101 K CA 0.765 57.032 56.287 -0.034 0.000 1.029 101 K CB -0.189 32.319 32.500 0.014 0.000 0.902 101 K HN 1.032 nan 8.250 nan 0.000 0.481 102 N N 1.454 120.214 118.700 0.100 0.000 2.725 102 N HA -0.210 4.524 4.740 -0.010 0.000 0.249 102 N C 0.663 176.238 175.510 0.109 0.000 1.103 102 N CA 0.876 53.983 53.050 0.094 0.000 0.707 102 N CB -1.589 36.970 38.487 0.120 0.000 1.043 102 N HN 0.441 nan 8.380 nan 0.000 0.553 103 V N 1.167 121.126 119.914 0.073 0.000 2.469 103 V HA -0.274 3.840 4.120 -0.010 0.000 0.251 103 V C 2.234 178.283 176.094 -0.076 0.000 1.064 103 V CA 2.736 65.059 62.300 0.038 0.000 1.066 103 V CB -0.172 31.630 31.823 -0.034 0.000 0.667 103 V HN 0.531 nan 8.190 nan 0.000 0.461 104 D N -0.308 120.047 120.400 -0.076 0.000 2.158 104 D HA -0.268 4.366 4.640 -0.010 0.000 0.197 104 D C 1.987 178.215 176.300 -0.121 0.000 0.995 104 D CA 2.243 56.181 54.000 -0.102 0.000 0.846 104 D CB -0.447 40.313 40.800 -0.066 0.000 0.941 104 D HN 0.537 nan 8.370 nan 0.000 0.456 105 L N -1.341 119.804 121.223 -0.129 0.000 2.084 105 L HA 0.015 4.349 4.340 -0.010 0.000 0.202 105 L C 2.856 179.633 176.870 -0.155 0.000 1.074 105 L CA 0.765 55.491 54.840 -0.189 0.000 0.757 105 L CB -0.748 41.133 42.059 -0.298 0.000 0.918 105 L HN 0.051 nan 8.230 nan 0.000 0.444 106 W N 1.174 122.471 121.300 -0.004 0.000 2.321 106 W HA -0.213 4.442 4.660 -0.009 0.000 0.306 106 W C 2.639 179.071 176.519 -0.144 0.000 1.217 106 W CA 0.935 58.333 57.345 0.089 0.000 1.257 106 W CB -0.267 29.394 29.460 0.335 0.000 1.145 106 W HN 0.015 nan 8.180 nan 0.000 0.509 107 K N 0.308 120.504 120.400 -0.339 0.000 2.044 107 K HA -0.208 4.106 4.320 -0.010 0.000 0.210 107 K C 1.922 178.422 176.600 -0.167 0.000 1.049 107 K CA 1.906 57.850 56.287 -0.571 0.000 0.927 107 K CB -0.471 31.635 32.500 -0.658 0.000 0.713 107 K HN 0.190 nan 8.250 nan 0.000 0.443 108 R N 0.515 120.954 120.500 -0.101 0.000 2.120 108 R HA -0.118 4.216 4.340 -0.010 0.000 0.234 108 R C 2.359 178.690 176.300 0.050 0.000 1.123 108 R CA 0.942 57.026 56.100 -0.028 0.000 0.975 108 R CB -0.316 29.957 30.300 -0.045 0.000 0.866 108 R HN 0.122 nan 8.270 nan 0.000 0.446 109 L N 0.973 122.253 121.223 0.094 0.000 2.044 109 L HA -0.102 4.232 4.340 -0.010 0.000 0.205 109 L C 1.781 178.816 176.870 0.276 0.000 1.075 109 L CA 1.945 56.896 54.840 0.185 0.000 0.747 109 L CB -0.480 41.702 42.059 0.205 0.000 0.903 109 L HN 0.037 nan 8.230 nan 0.000 0.435 110 D N -0.266 120.339 120.400 0.342 0.000 2.106 110 D HA -0.308 4.326 4.640 -0.010 0.000 0.191 110 D C 2.225 178.686 176.300 0.268 0.000 0.997 110 D CA 1.826 56.057 54.000 0.384 0.000 0.834 110 D CB -0.173 40.990 40.800 0.606 0.000 0.956 110 D HN 0.298 nan 8.370 nan 0.000 0.448 111 K N -0.656 119.858 120.400 0.190 0.000 2.209 111 K HA -0.097 4.217 4.320 -0.010 0.000 0.204 111 K C 1.787 178.464 176.600 0.128 0.000 1.048 111 K CA 1.210 57.578 56.287 0.135 0.000 0.940 111 K CB -0.135 32.408 32.500 0.073 0.000 0.729 111 K HN 0.223 nan 8.250 nan 0.000 0.451 112 A N 0.174 123.083 122.820 0.149 0.000 2.044 112 A HA 0.184 4.499 4.320 -0.010 0.000 0.213 112 A C 2.078 179.803 177.584 0.236 0.000 1.169 112 A CA 0.920 53.057 52.037 0.168 0.000 0.724 112 A CB -0.137 18.947 19.000 0.139 0.000 0.840 112 A HN 0.365 nan 8.150 nan 0.000 0.463 113 A N -0.406 122.557 122.820 0.238 0.000 1.968 113 A HA -0.111 4.203 4.320 -0.010 0.000 0.217 113 A C 2.046 179.750 177.584 0.199 0.000 1.169 113 A CA 1.250 53.443 52.037 0.259 0.000 0.638 113 A CB -0.408 18.798 19.000 0.343 0.000 0.812 113 A HN 0.520 nan 8.150 nan 0.000 0.446 114 Q N -0.148 119.750 119.800 0.163 0.000 2.135 114 Q HA -0.116 4.218 4.340 -0.010 0.000 0.204 114 Q C 1.843 177.861 176.000 0.029 0.000 0.981 114 Q CA 1.216 57.081 55.803 0.103 0.000 0.856 114 Q CB -0.400 28.399 28.738 0.102 0.000 0.902 114 Q HN 0.679 nan 8.270 nan 0.000 0.425 115 L N -0.220 120.998 121.223 -0.009 0.000 2.551 115 L HA -0.069 4.265 4.340 -0.010 0.000 0.228 115 L C 0.315 176.909 176.870 -0.461 0.000 1.153 115 L CA 0.427 55.147 54.840 -0.201 0.000 0.851 115 L CB -0.136 41.789 42.059 -0.225 0.000 0.959 115 L HN 0.184 nan 8.230 nan 0.000 0.451 116 H N -2.133 116.937 119.070 0.000 0.000 2.864 116 H HA 0.353 4.904 4.556 -0.009 0.000 0.354 116 H C -0.610 174.694 175.328 -0.039 0.000 1.208 116 H CA -0.749 55.278 56.048 -0.035 0.000 1.191 116 H CB 1.237 30.958 29.762 -0.068 0.000 1.889 116 H HN -0.123 nan 8.280 nan 0.000 0.574 117 Q N 1.931 121.775 119.800 0.073 0.000 2.372 117 Q HA 0.456 4.790 4.340 -0.010 0.000 0.259 117 Q C -1.512 174.449 176.000 -0.064 0.000 0.993 117 Q CA -0.386 55.419 55.803 0.002 0.000 0.854 117 Q CB 0.410 29.137 28.738 -0.019 0.000 1.231 117 Q HN 0.516 nan 8.270 nan 0.000 0.462 118 I N 3.484 124.002 120.570 -0.086 0.000 2.418 118 I HA 0.263 4.427 4.170 -0.010 0.000 0.287 118 I C -0.895 175.077 176.117 -0.243 0.000 1.008 118 I CA -1.043 60.101 61.300 -0.260 0.000 1.104 118 I CB 1.715 39.475 38.000 -0.399 0.000 1.264 118 I HN 0.662 nan 8.210 nan 0.000 0.438 119 D N 6.704 126.927 120.400 -0.294 0.000 2.359 119 D HA 0.219 4.853 4.640 -0.010 0.000 0.230 119 D C -1.167 174.900 176.300 -0.389 0.000 1.118 119 D CA -0.229 53.641 54.000 -0.216 0.000 0.844 119 D CB 0.609 41.321 40.800 -0.146 0.000 1.059 119 D HN 0.164 nan 8.370 nan 0.000 0.493 120 W N 4.477 125.611 121.300 -0.277 0.000 2.311 120 W HA 0.367 5.021 4.660 -0.010 0.000 0.310 120 W C 0.689 176.814 176.519 -0.657 0.000 1.274 120 W CA -0.777 56.227 57.345 -0.568 0.000 1.215 120 W CB 0.771 29.789 29.460 -0.737 0.000 1.227 120 W HN -0.007 nan 8.180 nan 0.000 0.523 121 R N 2.687 122.910 120.500 -0.462 0.000 2.393 121 R HA 0.343 4.677 4.340 -0.010 0.000 0.310 121 R C -1.244 174.773 176.300 -0.472 0.000 0.968 121 R CA -1.015 54.861 56.100 -0.373 0.000 0.867 121 R CB 0.601 30.792 30.300 -0.181 0.000 1.124 121 R HN 0.569 nan 8.270 nan 0.000 0.450 122 W N 2.109 123.478 121.300 0.116 0.000 2.429 122 W HA 0.575 5.229 4.660 -0.010 0.000 0.314 122 W C -0.257 176.307 176.519 0.075 0.000 1.062 122 W CA -0.813 56.589 57.345 0.094 0.000 1.211 122 W CB 1.478 30.971 29.460 0.055 0.000 1.305 122 W HN 0.052 nan 8.180 nan 0.000 0.476 123 V N 3.163 123.262 119.914 0.309 0.000 2.925 123 V HA 0.458 4.572 4.120 -0.010 0.000 0.311 123 V C -0.616 175.584 176.094 0.177 0.000 1.104 123 V CA -1.718 60.699 62.300 0.194 0.000 0.954 123 V CB 2.354 34.271 31.823 0.157 0.000 1.022 123 V HN 0.484 nan 8.190 nan 0.000 0.427 124 K N 2.078 122.553 120.400 0.126 0.000 2.307 124 K HA 0.851 5.165 4.320 -0.010 0.000 0.263 124 K C -0.119 176.526 176.600 0.075 0.000 0.973 124 K CA -0.469 55.876 56.287 0.096 0.000 0.846 124 K CB 2.088 34.632 32.500 0.074 0.000 1.100 124 K HN 0.810 nan 8.250 nan 0.000 0.438 131 E N 1.575 121.567 120.200 -0.347 0.000 2.265 131 E HA -0.090 4.254 4.350 -0.010 0.000 0.196 131 E C 1.383 177.820 176.600 -0.272 0.000 0.996 131 E CA 1.576 57.661 56.400 -0.524 0.000 0.832 131 E CB -0.322 28.575 29.700 -1.338 0.000 0.756 131 E HN 0.671 nan 8.360 nan 0.000 0.491 132 N N 0.365 119.006 118.700 -0.098 0.000 2.270 132 N HA -0.103 4.631 4.740 -0.010 0.000 0.181 132 N C 1.366 176.928 175.510 0.087 0.000 1.016 132 N CA 0.807 53.910 53.050 0.089 0.000 0.870 132 N CB 0.148 38.732 38.487 0.162 0.000 0.979 132 N HN 0.163 nan 8.380 nan 0.000 0.431 133 E N 0.417 120.643 120.200 0.042 0.000 2.085 133 E HA -0.251 4.093 4.350 -0.010 0.000 0.194 133 E C 1.944 178.589 176.600 0.075 0.000 0.994 133 E CA 0.932 57.373 56.400 0.070 0.000 0.801 133 E CB -0.079 29.638 29.700 0.029 0.000 0.743 133 E HN 0.252 nan 8.360 nan 0.000 0.453 134 R N 1.110 121.618 120.500 0.013 0.000 2.070 134 R HA -0.108 4.226 4.340 -0.010 0.000 0.233 134 R C 2.449 178.768 176.300 0.033 0.000 1.137 134 R CA 1.818 57.918 56.100 0.001 0.000 0.945 134 R CB -0.929 29.345 30.300 -0.044 0.000 0.845 134 R HN 0.168 nan 8.270 nan 0.000 0.430 135 C N -0.042 119.295 119.300 0.062 0.000 2.385 135 C HA -0.179 4.275 4.460 -0.010 0.000 0.275 135 C C 2.671 177.728 174.990 0.112 0.000 1.207 135 C CA 1.296 60.380 59.018 0.110 0.000 1.760 135 C CB -1.428 26.413 27.740 0.169 0.000 2.051 135 C HN 0.589 nan 8.230 nan 0.000 0.467 136 H N 0.211 119.318 119.070 0.060 0.000 2.387 136 H HA -0.162 4.386 4.556 -0.012 0.000 0.299 136 H C 2.284 177.631 175.328 0.032 0.000 1.090 136 H CA 2.035 58.115 56.048 0.052 0.000 1.332 136 H CB -0.128 29.663 29.762 0.049 0.000 1.386 136 H HN 0.511 nan 8.280 nan 0.000 0.516 137 Q N 0.373 120.153 119.800 -0.034 0.000 2.061 137 Q HA -0.122 4.212 4.340 -0.010 0.000 0.204 137 Q C 2.788 178.723 176.000 -0.109 0.000 0.984 137 Q CA 1.647 57.400 55.803 -0.085 0.000 0.846 137 Q CB -0.041 28.685 28.738 -0.021 0.000 0.902 137 Q HN 0.443 nan 8.270 nan 0.000 0.421 138 L N -0.484 120.700 121.223 -0.064 0.000 2.012 138 L HA -0.242 4.092 4.340 -0.010 0.000 0.210 138 L C 2.378 179.189 176.870 -0.099 0.000 1.073 138 L CA 1.273 56.075 54.840 -0.064 0.000 0.748 138 L CB -0.630 41.417 42.059 -0.020 0.000 0.891 138 L HN 0.257 nan 8.230 nan 0.000 0.431 139 A N -0.480 122.285 122.820 -0.092 0.000 1.872 139 A HA -0.187 4.127 4.320 -0.010 0.000 0.214 139 A C 2.455 179.965 177.584 -0.124 0.000 1.187 139 A CA 1.361 53.349 52.037 -0.081 0.000 0.614 139 A CB -0.499 18.508 19.000 0.010 0.000 0.826 139 A HN 0.271 nan 8.150 nan 0.000 0.442 140 R N -0.500 119.867 120.500 -0.221 0.000 2.070 140 R HA -0.136 4.198 4.340 -0.010 0.000 0.233 140 R C 2.461 178.691 176.300 -0.117 0.000 1.137 140 R CA 1.425 57.408 56.100 -0.195 0.000 0.945 140 R CB -0.471 29.645 30.300 -0.306 0.000 0.845 140 R HN 0.467 nan 8.270 nan 0.000 0.430 141 A N 0.793 123.544 122.820 -0.115 0.000 1.903 141 A HA -0.245 4.069 4.320 -0.010 0.000 0.219 141 A C 2.345 179.878 177.584 -0.085 0.000 1.191 141 A CA 2.230 54.216 52.037 -0.085 0.000 0.638 141 A CB -0.919 18.035 19.000 -0.077 0.000 0.823 141 A HN 0.552 nan 8.150 nan 0.000 0.451 142 A N -0.448 122.308 122.820 -0.106 0.000 1.902 142 A HA 0.174 4.488 4.320 -0.010 0.000 0.217 142 A C 2.524 180.060 177.584 -0.080 0.000 1.181 142 A CA 2.145 54.111 52.037 -0.119 0.000 0.623 142 A CB -1.099 17.786 19.000 -0.191 0.000 0.818 142 A HN 1.238 nan 8.150 nan 0.000 0.443 143 A N -0.256 122.531 122.820 -0.056 0.000 1.986 143 A HA -0.208 4.106 4.320 -0.010 0.000 0.220 143 A C 1.811 179.381 177.584 -0.023 0.000 1.171 143 A CA 1.803 53.829 52.037 -0.019 0.000 0.640 143 A CB -0.456 18.540 19.000 -0.007 0.000 0.811 143 A HN 0.654 nan 8.150 nan 0.000 0.451 144 E N -0.970 119.208 120.200 -0.037 0.000 2.479 144 E HA 0.267 4.611 4.350 -0.010 0.000 0.193 144 E C 0.931 177.512 176.600 -0.031 0.000 1.049 144 E CA 0.296 56.678 56.400 -0.029 0.000 0.870 144 E CB 0.116 29.798 29.700 -0.030 0.000 0.944 144 E HN 0.540 nan 8.360 nan 0.000 0.492 145 A N 1.634 124.429 122.820 -0.041 0.000 2.833 145 A HA 0.112 4.426 4.320 -0.010 0.000 0.293 145 A C -0.143 177.417 177.584 -0.040 0.000 1.338 145 A CA -0.438 51.573 52.037 -0.043 0.000 0.959 145 A CB -0.262 18.705 19.000 -0.055 0.000 1.094 145 A HN 0.155 nan 8.150 nan 0.000 0.569 146 N N 0.125 118.807 118.700 -0.030 0.000 2.725 146 N HA -0.103 4.631 4.740 -0.010 0.000 0.251 146 N C -2.473 173.017 175.510 -0.033 0.000 1.031 146 N CA 1.097 54.132 53.050 -0.024 0.000 0.720 146 N CB -1.397 37.078 38.487 -0.021 0.000 0.930 146 N HN 0.544 nan 8.380 nan 0.000 0.543 147 P HA 0.089 nan 4.420 nan 0.000 0.271 147 P C 0.900 178.171 177.300 -0.048 0.000 1.218 147 P CA 0.120 63.180 63.100 -0.067 0.000 0.780 147 P CB 0.747 32.397 31.700 -0.084 0.000 0.901 148 T N -1.998 112.518 114.554 -0.064 0.000 2.990 148 T HA 0.021 4.365 4.350 -0.010 0.000 0.250 148 T C 0.871 175.546 174.700 -0.041 0.000 1.041 148 T CA -0.032 62.045 62.100 -0.038 0.000 1.010 148 T CB -0.152 68.696 68.868 -0.034 0.000 1.003 148 T HN 0.435 nan 8.240 nan 0.000 0.499 149 Q N 1.478 121.215 119.800 -0.105 0.000 2.349 149 Q HA 0.156 4.490 4.340 -0.010 0.000 0.287 149 Q C -0.448 175.562 176.000 0.016 0.000 1.044 149 Q CA -0.157 55.566 55.803 -0.132 0.000 0.918 149 Q CB 0.374 28.869 28.738 -0.404 0.000 1.242 149 Q HN 0.508 nan 8.270 nan 0.000 0.405 150 I N 3.949 124.572 120.570 0.088 0.000 2.342 150 I HA 0.107 4.271 4.170 -0.010 0.000 0.291 150 I C -0.645 175.678 176.117 0.344 0.000 1.010 150 I CA -0.320 61.096 61.300 0.194 0.000 1.308 150 I CB 1.276 39.347 38.000 0.118 0.000 1.400 150 I HN 0.724 nan 8.210 nan 0.000 0.488 151 D N 5.654 126.287 120.400 0.389 0.000 2.383 151 D HA -0.035 4.599 4.640 -0.010 0.000 0.245 151 D C 1.355 177.718 176.300 0.105 0.000 1.263 151 D CA 0.123 54.227 54.000 0.174 0.000 0.936 151 D CB 0.773 41.515 40.800 -0.097 0.000 1.053 151 D HN 0.732 nan 8.370 nan 0.000 0.507 152 T N 0.978 115.596 114.554 0.107 0.000 2.977 152 T HA -0.057 4.287 4.350 -0.010 0.000 0.271 152 T C 1.691 176.426 174.700 0.058 0.000 1.105 152 T CA 1.305 63.451 62.100 0.078 0.000 1.116 152 T CB -0.141 68.767 68.868 0.066 0.000 0.878 152 T HN 0.353 nan 8.240 nan 0.000 0.509 153 G N -0.667 108.155 108.800 0.036 0.000 2.813 153 G HA2 0.341 4.295 3.960 -0.010 0.000 0.209 153 G HA3 0.341 4.295 3.960 -0.010 0.000 0.209 153 G C 0.174 175.158 174.900 0.139 0.000 1.150 153 G CA 0.585 45.714 45.100 0.049 0.000 0.785 153 G HN 0.790 nan 8.290 nan 0.000 0.535 154 Y N 0.000 120.278 120.300 -0.036 0.000 2.660 154 Y HA 0.000 4.544 4.550 -0.009 0.000 0.201 154 Y CA 0.000 58.087 58.100 -0.022 0.000 1.940 154 Y CB 0.000 38.447 38.460 -0.021 0.000 1.050 154 Y HN 0.000 nan 8.280 nan 0.000 0.758