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 2i2p_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.366 175.510 -0.240 0.000 1.280 3 N CA 0.000 52.963 53.050 -0.146 0.000 0.885 3 N CB 0.000 38.565 38.487 0.130 0.000 1.341 4 Q N 2.166 121.965 119.800 -0.001 0.000 2.580 4 Q HA 0.070 4.410 4.340 -0.000 0.000 0.232 4 Q C -0.253 175.933 176.000 0.311 0.000 1.326 4 Q CA 0.488 56.353 55.803 0.103 0.000 0.887 4 Q CB -0.349 28.462 28.738 0.120 0.000 1.617 4 Q HN 0.485 nan 8.270 nan 0.000 0.554 5 Y N 0.530 120.938 120.300 0.181 0.000 2.219 5 Y HA 0.111 4.661 4.550 -0.000 0.000 0.375 5 Y C 0.145 176.195 175.900 0.249 0.000 1.333 5 Y CA -0.810 57.396 58.100 0.176 0.000 1.799 5 Y CB 0.512 39.043 38.460 0.118 0.000 1.611 5 Y HN 0.444 nan 8.280 nan 0.000 0.635 6 Y N -0.995 119.430 120.300 0.209 0.000 2.519 6 Y HA 0.546 5.096 4.550 -0.000 0.000 0.336 6 Y C -1.004 174.884 175.900 -0.020 0.000 1.089 6 Y CA -0.921 57.206 58.100 0.044 0.000 1.025 6 Y CB 2.062 40.529 38.460 0.013 0.000 1.318 6 Y HN 0.546 nan 8.280 nan 0.000 0.452 7 G N 2.754 110.892 108.800 -1.103 0.000 2.760 7 G HA2 0.377 4.337 3.960 -0.000 0.000 0.285 7 G HA3 0.377 4.337 3.960 -0.000 0.000 0.285 7 G C 0.447 174.691 174.900 -1.093 0.000 1.496 7 G CA -0.131 44.453 45.100 -0.860 0.000 1.026 7 G HN 1.004 nan 8.290 nan 0.000 0.536 8 T N 0.574 114.624 114.554 -0.839 0.000 2.536 8 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 8 T C 2.116 176.657 174.700 -0.265 0.000 1.115 8 T CA 1.621 63.504 62.100 -0.361 0.000 1.180 8 T CB -0.959 67.863 68.868 -0.075 0.000 0.864 8 T HN 2.195 nan 8.240 nan 0.000 0.419 9 G N 3.209 111.859 108.800 -0.250 0.000 2.386 9 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.295 9 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.295 9 G C 0.007 174.900 174.900 -0.011 0.000 0.979 9 G CA 0.320 45.345 45.100 -0.125 0.000 1.193 9 G HN 1.185 nan 8.290 nan 0.000 0.508 10 R N -0.801 119.746 120.500 0.080 0.000 2.472 10 R HA 0.725 5.065 4.340 -0.000 0.000 0.294 10 R C -0.012 176.356 176.300 0.112 0.000 1.243 10 R CA -1.155 54.995 56.100 0.083 0.000 1.023 10 R CB 1.185 31.525 30.300 0.068 0.000 1.157 10 R HN 0.511 nan 8.270 nan 0.000 0.530 11 R N 0.179 120.728 120.500 0.082 0.000 2.764 11 R HA 0.421 4.761 4.340 -0.000 0.000 0.270 11 R C -1.122 175.191 176.300 0.020 0.000 1.014 11 R CA -1.230 54.892 56.100 0.036 0.000 0.904 11 R CB 0.810 31.113 30.300 0.005 0.000 1.236 11 R HN 0.411 nan 8.270 nan 0.000 0.466 12 K N 1.453 121.851 120.400 -0.002 0.000 4.007 12 K HA -0.270 4.050 4.320 -0.000 0.000 0.279 12 K C -0.193 176.415 176.600 0.013 0.000 0.919 12 K CA 1.094 57.380 56.287 -0.002 0.000 0.800 12 K CB -1.294 31.201 32.500 -0.007 0.000 1.572 12 K HN 1.111 nan 8.250 nan 0.000 0.443 13 S N -1.096 114.612 115.700 0.014 0.000 3.011 13 S HA -0.239 4.231 4.470 -0.000 0.000 0.278 13 S C 0.048 174.668 174.600 0.034 0.000 1.300 13 S CA 1.747 59.959 58.200 0.021 0.000 1.248 13 S CB -0.733 62.478 63.200 0.018 0.000 1.517 13 S HN 0.652 nan 8.310 nan 0.000 0.685 14 S N 0.498 116.222 115.700 0.040 0.000 2.718 14 S HA 0.880 5.350 4.470 -0.000 0.000 0.300 14 S C -0.219 174.408 174.600 0.044 0.000 1.117 14 S CA -0.120 58.111 58.200 0.052 0.000 1.002 14 S CB 1.840 65.083 63.200 0.071 0.000 1.092 14 S HN 1.477 nan 8.310 nan 0.000 0.542 15 A N 0.697 123.539 122.820 0.037 0.000 2.550 15 A HA 0.706 5.026 4.320 -0.000 0.000 0.282 15 A C -0.408 177.170 177.584 -0.010 0.000 1.071 15 A CA -0.437 51.612 52.037 0.021 0.000 0.838 15 A CB 0.273 19.288 19.000 0.025 0.000 1.361 15 A HN 0.978 nan 8.150 nan 0.000 0.408 16 A N 2.062 124.858 122.820 -0.039 0.000 2.326 16 A HA 0.972 5.292 4.320 -0.000 0.000 0.303 16 A C 0.198 177.675 177.584 -0.178 0.000 1.164 16 A CA -0.778 51.200 52.037 -0.098 0.000 0.929 16 A CB 0.912 19.856 19.000 -0.093 0.000 1.363 16 A HN 0.750 nan 8.150 nan 0.000 0.498 17 R N -0.018 120.315 120.500 -0.278 0.000 2.797 17 R HA 0.324 4.664 4.340 -0.000 0.000 0.274 17 R C -1.699 174.263 176.300 -0.562 0.000 1.652 17 R CA -0.419 55.410 56.100 -0.452 0.000 1.175 17 R CB 1.419 31.425 30.300 -0.490 0.000 1.283 17 R HN 0.406 nan 8.270 nan 0.000 0.513 18 V N 3.714 123.334 119.914 -0.490 0.000 2.400 18 V HA 0.024 4.144 4.120 -0.000 0.000 0.263 18 V C 0.184 176.104 176.094 -0.291 0.000 1.026 18 V CA 0.401 62.494 62.300 -0.345 0.000 1.077 18 V CB -0.703 30.962 31.823 -0.263 0.000 1.054 18 V HN 0.424 nan 8.190 nan 0.000 0.477 19 F N 5.804 125.597 119.950 -0.262 0.000 2.515 19 F HA 0.440 4.967 4.527 -0.000 0.000 0.353 19 F C 0.489 176.262 175.800 -0.045 0.000 1.213 19 F CA -1.435 56.466 58.000 -0.164 0.000 1.194 19 F CB 0.267 39.060 39.000 -0.346 0.000 1.488 19 F HN 0.349 nan 8.300 nan 0.000 0.619 20 I N 4.029 124.726 120.570 0.211 0.000 2.311 20 I HA 0.104 4.274 4.170 -0.000 0.000 0.297 20 I C 0.367 176.470 176.117 -0.024 0.000 1.131 20 I CA -0.014 61.362 61.300 0.126 0.000 1.289 20 I CB -0.358 37.790 38.000 0.247 0.000 1.446 20 I HN 0.285 nan 8.210 nan 0.000 0.524 21 K N 7.496 127.881 120.400 -0.025 0.000 2.087 21 K HA 0.442 4.762 4.320 -0.000 0.000 0.255 21 K C -2.311 174.169 176.600 -0.200 0.000 0.988 21 K CA -1.707 54.504 56.287 -0.128 0.000 0.915 21 K CB 0.782 33.254 32.500 -0.047 0.000 1.043 21 K HN 0.247 nan 8.250 nan 0.000 0.457 22 P HA 0.010 nan 4.420 nan 0.000 0.269 22 P C 0.213 177.447 177.300 -0.110 0.000 1.252 22 P CA 0.544 63.540 63.100 -0.174 0.000 0.780 22 P CB 0.323 31.943 31.700 -0.133 0.000 0.829 23 G N 4.594 113.328 108.800 -0.110 0.000 2.750 23 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.228 23 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.228 23 G C -0.561 174.301 174.900 -0.063 0.000 1.367 23 G CA -0.193 44.864 45.100 -0.073 0.000 0.871 23 G HN 0.730 nan 8.290 nan 0.000 0.560 24 N N -1.348 117.326 118.700 -0.044 0.000 2.441 24 N HA -0.034 4.706 4.740 -0.000 0.000 0.292 24 N C 0.919 176.416 175.510 -0.022 0.000 1.378 24 N CA 1.385 54.414 53.050 -0.034 0.000 0.651 24 N CB -0.459 38.002 38.487 -0.044 0.000 0.926 24 N HN 1.736 nan 8.380 nan 0.000 0.517 25 G N 1.851 110.642 108.800 -0.015 0.000 3.414 25 G HA2 0.016 3.976 3.960 -0.000 0.000 0.258 25 G HA3 0.016 3.976 3.960 -0.000 0.000 0.258 25 G C 0.319 175.228 174.900 0.016 0.000 1.348 25 G CA -0.149 44.949 45.100 -0.003 0.000 1.319 25 G HN 0.576 nan 8.290 nan 0.000 0.555 26 K N -0.281 120.131 120.400 0.021 0.000 2.130 26 K HA 0.682 5.002 4.320 -0.000 0.000 0.268 26 K C -1.079 175.572 176.600 0.086 0.000 0.983 26 K CA -0.875 55.433 56.287 0.035 0.000 0.893 26 K CB 1.921 34.425 32.500 0.006 0.000 1.066 26 K HN -0.085 nan 8.250 nan 0.000 0.450 27 I N 1.799 122.428 120.570 0.098 0.000 2.474 27 I HA 0.235 4.405 4.170 -0.000 0.000 0.294 27 I C -0.903 175.316 176.117 0.171 0.000 1.005 27 I CA -0.850 60.544 61.300 0.157 0.000 1.113 27 I CB 2.300 40.361 38.000 0.101 0.000 1.289 27 I HN 0.434 nan 8.210 nan 0.000 0.436 28 V N 6.546 126.656 119.914 0.326 0.000 2.564 28 V HA 0.307 4.427 4.120 -0.000 0.000 0.259 28 V C -0.156 176.107 176.094 0.282 0.000 0.936 28 V CA -0.475 61.981 62.300 0.261 0.000 0.867 28 V CB 0.421 32.332 31.823 0.147 0.000 1.076 28 V HN 0.632 nan 8.190 nan 0.000 0.476 29 I N -0.344 120.272 120.570 0.077 0.000 2.474 29 I HA 0.538 4.708 4.170 -0.000 0.000 0.287 29 I C 0.481 176.493 176.117 -0.174 0.000 1.048 29 I CA 0.031 61.298 61.300 -0.055 0.000 1.383 29 I CB 0.299 38.233 38.000 -0.110 0.000 1.412 29 I HN 0.543 nan 8.210 nan 0.000 0.531 30 N N 4.435 123.033 118.700 -0.170 0.000 2.629 30 N HA -0.263 4.477 4.740 -0.000 0.000 0.278 30 N C 0.219 175.612 175.510 -0.196 0.000 1.102 30 N CA 1.265 54.172 53.050 -0.239 0.000 0.759 30 N CB -0.733 37.454 38.487 -0.499 0.000 0.911 30 N HN 0.877 nan 8.380 nan 0.000 0.553 31 Q N -1.534 118.226 119.800 -0.066 0.000 2.374 31 Q HA -0.380 3.960 4.340 -0.000 0.000 0.281 31 Q C -0.834 175.129 176.000 -0.061 0.000 1.154 31 Q CA 1.541 57.316 55.803 -0.047 0.000 0.926 31 Q CB -0.370 28.338 28.738 -0.050 0.000 1.308 31 Q HN 0.651 nan 8.270 nan 0.000 0.520 32 R N -0.810 119.648 120.500 -0.069 0.000 2.692 32 R HA 0.355 4.695 4.340 -0.000 0.000 0.269 32 R C -0.751 175.547 176.300 -0.002 0.000 1.030 32 R CA 0.008 56.082 56.100 -0.043 0.000 0.882 32 R CB 1.388 31.647 30.300 -0.068 0.000 1.250 32 R HN 0.231 nan 8.270 nan 0.000 0.465 33 S N 0.560 116.280 115.700 0.034 0.000 2.645 33 S HA 0.179 4.649 4.470 -0.000 0.000 0.266 33 S C 1.164 175.816 174.600 0.087 0.000 1.258 33 S CA -0.694 57.541 58.200 0.060 0.000 0.990 33 S CB 1.001 64.232 63.200 0.052 0.000 0.967 33 S HN 0.589 nan 8.310 nan 0.000 0.556 34 L N 1.052 122.329 121.223 0.091 0.000 1.957 34 L HA -0.169 4.171 4.340 -0.000 0.000 0.228 34 L C 2.602 179.553 176.870 0.136 0.000 1.086 34 L CA 2.401 57.308 54.840 0.111 0.000 0.796 34 L CB -1.035 41.078 42.059 0.090 0.000 0.900 34 L HN 0.931 nan 8.230 nan 0.000 0.439 35 E N -0.670 119.593 120.200 0.104 0.000 2.265 35 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 35 E C 1.509 178.177 176.600 0.114 0.000 0.996 35 E CA 0.686 57.145 56.400 0.098 0.000 0.832 35 E CB -0.159 29.583 29.700 0.069 0.000 0.756 35 E HN 0.527 nan 8.360 nan 0.000 0.491 36 Q N -0.572 119.299 119.800 0.120 0.000 2.642 36 Q HA 0.015 4.355 4.340 -0.000 0.000 0.319 36 Q C -0.770 175.363 176.000 0.221 0.000 1.030 36 Q CA -0.094 55.785 55.803 0.125 0.000 0.943 36 Q CB 0.027 28.813 28.738 0.080 0.000 1.323 36 Q HN 0.254 nan 8.270 nan 0.000 0.419 37 Y N -2.076 118.257 120.300 0.056 0.000 1.940 37 Y HA 0.020 4.570 4.550 -0.000 0.000 0.058 37 Y C -0.298 175.734 175.900 0.221 0.000 1.261 37 Y CA -0.555 57.584 58.100 0.065 0.000 1.674 37 Y CB -0.142 38.279 38.460 -0.065 0.000 1.275 37 Y HN 0.102 nan 8.280 nan 0.000 0.175 38 F N 2.048 121.832 119.950 -0.278 0.000 2.502 38 F HA 0.145 4.672 4.527 -0.000 0.000 0.298 38 F C 1.526 177.261 175.800 -0.109 0.000 1.111 38 F CA 0.283 58.091 58.000 -0.320 0.000 1.445 38 F CB -0.301 38.547 39.000 -0.254 0.000 1.081 38 F HN 0.351 nan 8.300 nan 0.000 0.558 39 G N 0.088 108.989 108.800 0.169 0.000 2.562 39 G HA2 0.073 4.033 3.960 -0.000 0.000 0.233 39 G HA3 0.073 4.033 3.960 -0.000 0.000 0.233 39 G C 0.333 175.266 174.900 0.056 0.000 1.266 39 G CA -0.244 44.917 45.100 0.102 0.000 0.852 39 G HN 0.440 nan 8.290 nan 0.000 0.581 40 R N -0.566 119.954 120.500 0.033 0.000 3.654 40 R HA -0.154 4.186 4.340 -0.000 0.000 0.302 40 R C 0.700 176.994 176.300 -0.010 0.000 1.166 40 R CA 1.399 57.508 56.100 0.014 0.000 0.810 40 R CB -1.286 29.027 30.300 0.021 0.000 1.323 40 R HN 0.693 nan 8.270 nan 0.000 0.478 41 E N -2.245 117.938 120.200 -0.028 0.000 2.614 41 E HA 0.130 4.479 4.350 -0.000 0.000 0.201 41 E C -0.096 176.459 176.600 -0.074 0.000 0.889 41 E CA 0.993 57.352 56.400 -0.068 0.000 1.564 41 E CB 1.201 30.826 29.700 -0.125 0.000 1.623 41 E HN 0.480 nan 8.360 nan 0.000 0.898 42 T N -3.164 111.356 114.554 -0.057 0.000 2.762 42 T HA 0.630 4.980 4.350 -0.000 0.000 0.301 42 T C -0.146 174.543 174.700 -0.018 0.000 1.299 42 T CA -0.468 61.602 62.100 -0.050 0.000 1.005 42 T CB 1.304 70.125 68.868 -0.079 0.000 1.377 42 T HN -0.070 nan 8.240 nan 0.000 0.504 43 A N 0.627 123.438 122.820 -0.014 0.000 2.305 43 A HA 0.230 4.550 4.320 -0.000 0.000 0.236 43 A C 1.756 179.350 177.584 0.016 0.000 1.392 43 A CA -0.082 51.956 52.037 0.002 0.000 1.205 43 A CB -0.967 18.032 19.000 -0.002 0.000 0.881 43 A HN 0.776 nan 8.150 nan 0.000 0.558 44 R N -1.784 118.730 120.500 0.024 0.000 2.371 44 R HA -0.090 4.250 4.340 -0.000 0.000 0.226 44 R C 1.117 177.455 176.300 0.063 0.000 1.132 44 R CA 1.341 57.472 56.100 0.053 0.000 1.027 44 R CB -1.187 29.166 30.300 0.090 0.000 0.848 44 R HN 0.390 nan 8.270 nan 0.000 0.479 45 M N 1.316 120.947 119.600 0.052 0.000 2.700 45 M HA 0.018 4.498 4.480 -0.000 0.000 0.249 45 M C 0.856 177.193 176.300 0.062 0.000 1.082 45 M CA 0.396 55.730 55.300 0.056 0.000 1.077 45 M CB 0.022 32.649 32.600 0.045 0.000 1.477 45 M HN 0.181 nan 8.290 nan 0.000 0.529 46 V N -2.220 117.730 119.914 0.060 0.000 3.488 46 V HA -0.065 4.055 4.120 -0.000 0.000 0.273 46 V C 1.764 177.925 176.094 0.112 0.000 1.209 46 V CA 1.115 63.459 62.300 0.074 0.000 1.179 46 V CB -2.437 29.409 31.823 0.039 0.000 0.842 46 V HN 0.425 nan 8.190 nan 0.000 0.515 47 V N 0.451 120.424 119.914 0.098 0.000 2.548 47 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 47 V C 2.637 178.793 176.094 0.103 0.000 1.055 47 V CA 1.859 64.222 62.300 0.105 0.000 1.065 47 V CB -1.049 30.821 31.823 0.078 0.000 0.681 47 V HN 0.713 nan 8.190 nan 0.000 0.462 48 R N 0.480 121.031 120.500 0.086 0.000 2.246 48 R HA 0.023 4.363 4.340 -0.000 0.000 0.199 48 R C 2.192 178.538 176.300 0.075 0.000 0.984 48 R CA 0.990 57.128 56.100 0.063 0.000 1.015 48 R CB -0.603 29.726 30.300 0.048 0.000 0.930 48 R HN 0.625 nan 8.270 nan 0.000 0.475 49 Q N 2.117 121.996 119.800 0.132 0.000 2.118 49 Q HA -0.134 4.206 4.340 -0.000 0.000 0.211 49 Q C -0.614 175.462 176.000 0.127 0.000 0.998 49 Q CA 2.321 58.236 55.803 0.188 0.000 0.872 49 Q CB -0.625 28.300 28.738 0.312 0.000 0.925 49 Q HN 0.336 nan 8.270 nan 0.000 0.414 50 P HA -0.143 nan 4.420 nan 0.000 0.217 50 P C 1.144 178.323 177.300 -0.201 0.000 1.151 50 P CA 1.165 64.026 63.100 -0.398 0.000 0.828 50 P CB -0.194 31.241 31.700 -0.443 0.000 0.788 51 L N -0.019 121.157 121.223 -0.078 0.000 2.353 51 L HA -0.056 4.284 4.340 -0.000 0.000 0.220 51 L C 1.340 178.191 176.870 -0.032 0.000 1.133 51 L CA 0.965 55.777 54.840 -0.047 0.000 0.798 51 L CB -1.218 40.831 42.059 -0.016 0.000 0.922 51 L HN -0.013 nan 8.230 nan 0.000 0.445 52 E N 1.264 121.449 120.200 -0.026 0.000 2.467 52 E HA 0.057 4.407 4.350 -0.000 0.000 0.321 52 E C 0.625 177.212 176.600 -0.020 0.000 1.388 52 E CA -0.056 56.340 56.400 -0.007 0.000 1.508 52 E CB 0.307 30.019 29.700 0.019 0.000 1.250 52 E HN 0.255 nan 8.360 nan 0.000 0.500 53 L N 0.360 121.568 121.223 -0.025 0.000 4.478 53 L HA -0.016 4.324 4.340 -0.000 0.000 0.444 53 L C 0.342 177.209 176.870 -0.005 0.000 1.013 53 L CA 0.548 55.374 54.840 -0.024 0.000 1.688 53 L CB 1.200 43.225 42.059 -0.056 0.000 1.834 53 L HN 0.213 nan 8.230 nan 0.000 0.629 54 V N -3.468 116.448 119.914 0.004 0.000 3.899 54 V HA 0.376 4.496 4.120 -0.000 0.000 0.397 54 V C -0.240 175.876 176.094 0.036 0.000 1.633 54 V CA -0.374 61.944 62.300 0.031 0.000 1.575 54 V CB 0.385 32.244 31.823 0.061 0.000 1.066 54 V HN 0.189 nan 8.190 nan 0.000 0.504 55 D N 0.903 121.313 120.400 0.017 0.000 4.658 55 D HA -0.103 4.537 4.640 -0.000 0.000 0.304 55 D C -0.056 176.245 176.300 0.002 0.000 2.363 55 D CA 1.634 55.642 54.000 0.013 0.000 1.179 55 D CB -0.878 39.935 40.800 0.022 0.000 1.091 55 D HN 0.579 nan 8.370 nan 0.000 1.274 56 M N -3.095 116.503 119.600 -0.004 0.000 1.545 56 M HA 0.568 5.048 4.480 -0.000 0.000 0.567 56 M C 1.177 177.464 176.300 -0.021 0.000 2.223 56 M CA 0.312 55.596 55.300 -0.026 0.000 0.531 56 M CB -0.584 32.000 32.600 -0.027 0.000 4.331 56 M HN 0.765 nan 8.290 nan 0.000 0.541 57 V N 0.642 120.544 119.914 -0.020 0.000 0.686 57 V HA -0.383 3.737 4.120 -0.000 0.000 0.092 57 V C 2.040 178.119 176.094 -0.024 0.000 0.856 57 V CA 2.783 65.074 62.300 -0.015 0.000 3.113 57 V CB -2.220 29.600 31.823 -0.005 0.000 0.236 57 V HN 1.107 nan 8.190 nan 0.000 0.173 58 E N 1.755 121.946 120.200 -0.014 0.000 2.338 58 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 58 E C 1.833 178.423 176.600 -0.017 0.000 1.007 58 E CA 1.899 58.291 56.400 -0.013 0.000 0.849 58 E CB -0.340 29.360 29.700 -0.001 0.000 0.774 58 E HN 0.848 nan 8.360 nan 0.000 0.506 59 K N 0.349 120.736 120.400 -0.022 0.000 1.984 59 K HA -0.028 4.292 4.320 -0.000 0.000 0.209 59 K C 0.679 177.183 176.600 -0.160 0.000 1.046 59 K CA 0.999 57.266 56.287 -0.033 0.000 0.934 59 K CB 0.204 32.693 32.500 -0.018 0.000 0.717 59 K HN 0.101 nan 8.250 nan 0.000 0.438 60 L N -1.127 119.989 121.223 -0.178 0.000 2.503 60 L HA 0.309 4.649 4.340 -0.000 0.000 0.248 60 L C -1.428 175.373 176.870 -0.116 0.000 1.126 60 L CA -1.209 53.495 54.840 -0.226 0.000 0.929 60 L CB 1.716 43.561 42.059 -0.356 0.000 1.544 60 L HN -0.031 nan 8.230 nan 0.000 0.404 61 D N 0.073 120.418 120.400 -0.091 0.000 2.481 61 D HA 0.477 5.117 4.640 -0.000 0.000 0.244 61 D C -0.805 175.509 176.300 0.023 0.000 1.057 61 D CA -0.267 53.723 54.000 -0.016 0.000 0.848 61 D CB 2.029 42.831 40.800 0.005 0.000 1.388 61 D HN 0.210 nan 8.370 nan 0.000 0.475 62 L N 3.431 124.687 121.223 0.055 0.000 3.202 62 L HA 0.154 4.494 4.340 -0.000 0.000 0.278 62 L C -0.471 176.451 176.870 0.087 0.000 1.268 62 L CA -0.495 54.376 54.840 0.051 0.000 1.034 62 L CB -1.165 40.910 42.059 0.027 0.000 1.407 62 L HN 0.474 nan 8.230 nan 0.000 0.581 63 Y N 1.450 121.770 120.300 0.035 0.000 2.569 63 Y HA 0.409 4.959 4.550 -0.000 0.000 0.332 63 Y C 0.055 176.023 175.900 0.114 0.000 1.120 63 Y CA -0.160 57.971 58.100 0.052 0.000 1.416 63 Y CB 0.309 38.788 38.460 0.031 0.000 1.210 63 Y HN 0.153 nan 8.280 nan 0.000 0.528 64 I N 3.325 123.698 120.570 -0.327 0.000 3.786 64 I HA 0.684 4.854 4.170 -0.000 0.000 0.267 64 I C -0.376 175.522 176.117 -0.366 0.000 1.209 64 I CA -1.286 59.773 61.300 -0.401 0.000 1.157 64 I CB 1.945 39.824 38.000 -0.202 0.000 1.399 64 I HN 0.516 nan 8.210 nan 0.000 0.502 65 T N 1.065 115.465 114.554 -0.257 0.000 4.227 65 T HA 0.159 4.509 4.350 -0.000 0.000 0.299 65 T C -1.168 173.436 174.700 -0.160 0.000 0.686 65 T CA -0.319 61.677 62.100 -0.174 0.000 0.900 65 T CB 0.808 69.617 68.868 -0.100 0.000 1.229 65 T HN 0.443 nan 8.240 nan 0.000 0.466 66 V N 3.148 122.984 119.914 -0.130 0.000 3.036 66 V HA 0.847 4.967 4.120 -0.000 0.000 0.308 66 V C -0.917 175.143 176.094 -0.056 0.000 1.070 66 V CA -0.058 62.193 62.300 -0.082 0.000 1.056 66 V CB 1.538 33.341 31.823 -0.034 0.000 1.084 66 V HN 0.744 nan 8.190 nan 0.000 0.471 67 K N 3.015 123.403 120.400 -0.020 0.000 2.513 67 K HA 0.743 5.063 4.320 -0.000 0.000 0.251 67 K C -0.254 176.364 176.600 0.031 0.000 0.939 67 K CA 0.282 56.570 56.287 0.002 0.000 0.793 67 K CB 1.550 34.046 32.500 -0.006 0.000 1.241 67 K HN 1.432 nan 8.250 nan 0.000 0.431 68 G N 1.059 109.889 108.800 0.050 0.000 2.825 68 G HA2 0.265 4.225 3.960 -0.000 0.000 0.684 68 G HA3 0.265 4.225 3.960 -0.000 0.000 0.684 68 G C 0.263 175.210 174.900 0.078 0.000 1.528 68 G CA 0.070 45.206 45.100 0.060 0.000 0.963 68 G HN 1.370 nan 8.290 nan 0.000 0.577 69 G N -1.063 107.782 108.800 0.074 0.000 2.655 69 G HA2 0.569 4.529 3.960 -0.000 0.000 0.680 69 G HA3 0.569 4.529 3.960 -0.000 0.000 0.680 69 G C 0.761 175.718 174.900 0.094 0.000 1.302 69 G CA 0.582 45.727 45.100 0.075 0.000 0.872 69 G HN 2.605 nan 8.290 nan 0.000 0.540 70 G N -1.296 107.542 108.800 0.065 0.000 2.522 70 G HA2 0.652 4.612 3.960 -0.000 0.000 0.304 70 G HA3 0.652 4.612 3.960 -0.000 0.000 0.304 70 G C 1.285 176.201 174.900 0.026 0.000 1.210 70 G CA 0.111 45.230 45.100 0.031 0.000 0.960 70 G HN 0.868 nan 8.290 nan 0.000 0.497 71 I N 0.596 121.070 120.570 -0.160 0.000 2.043 71 I HA -0.252 3.918 4.170 -0.000 0.000 0.231 71 I C 3.030 178.993 176.117 -0.257 0.000 1.024 71 I CA 2.096 63.059 61.300 -0.561 0.000 1.309 71 I CB -0.710 36.835 38.000 -0.759 0.000 1.030 71 I HN 0.402 nan 8.210 nan 0.000 0.389 72 S N 0.355 115.934 115.700 -0.203 0.000 2.440 72 S HA -0.170 4.300 4.470 -0.000 0.000 0.240 72 S C 2.013 176.608 174.600 -0.008 0.000 1.014 72 S CA 1.187 59.334 58.200 -0.089 0.000 0.980 72 S CB -0.968 62.180 63.200 -0.087 0.000 0.775 72 S HN 0.704 nan 8.310 nan 0.000 0.499 73 G N 1.014 109.822 108.800 0.012 0.000 2.404 73 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.213 73 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.213 73 G C 1.255 176.214 174.900 0.099 0.000 1.189 73 G CA 0.356 45.483 45.100 0.044 0.000 0.796 73 G HN 0.464 nan 8.290 nan 0.000 0.532 74 Q N 0.454 120.365 119.800 0.184 0.000 1.967 74 Q HA -0.172 4.168 4.340 -0.000 0.000 0.210 74 Q C 3.014 179.118 176.000 0.173 0.000 1.005 74 Q CA 1.715 57.647 55.803 0.213 0.000 0.862 74 Q CB -0.465 28.498 28.738 0.376 0.000 0.939 74 Q HN 0.421 nan 8.270 nan 0.000 0.417 75 A N 1.012 123.986 122.820 0.257 0.000 1.908 75 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 75 A C 2.333 179.978 177.584 0.102 0.000 1.181 75 A CA 1.802 53.949 52.037 0.182 0.000 0.627 75 A CB -1.333 17.814 19.000 0.245 0.000 0.818 75 A HN 0.541 nan 8.150 nan 0.000 0.445 76 G N -0.694 108.155 108.800 0.082 0.000 2.432 76 G HA2 0.013 3.973 3.960 -0.000 0.000 0.219 76 G HA3 0.013 3.973 3.960 -0.000 0.000 0.219 76 G C 1.689 176.617 174.900 0.048 0.000 1.135 76 G CA 1.406 46.528 45.100 0.037 0.000 0.767 76 G HN 0.798 nan 8.290 nan 0.000 0.550 77 A N 1.146 124.006 122.820 0.067 0.000 1.877 77 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 77 A C 2.372 179.997 177.584 0.068 0.000 1.186 77 A CA 1.335 53.425 52.037 0.089 0.000 0.620 77 A CB -0.388 18.656 19.000 0.072 0.000 0.822 77 A HN 0.386 nan 8.150 nan 0.000 0.443 78 I N -0.921 119.668 120.570 0.030 0.000 2.248 78 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 78 I C 2.673 178.808 176.117 0.030 0.000 1.107 78 I CA 1.736 63.031 61.300 -0.008 0.000 1.373 78 I CB -0.516 37.482 38.000 -0.003 0.000 1.055 78 I HN 0.362 nan 8.210 nan 0.000 0.418 79 R N 0.868 121.414 120.500 0.077 0.000 2.113 79 R HA -0.292 4.048 4.340 -0.000 0.000 0.231 79 R C 2.536 178.973 176.300 0.228 0.000 1.129 79 R CA 2.603 58.790 56.100 0.146 0.000 0.915 79 R CB -0.679 29.622 30.300 0.001 0.000 0.837 79 R HN 0.489 nan 8.270 nan 0.000 0.430 80 H N -0.687 118.411 119.070 0.047 0.000 2.541 80 H HA -0.015 4.541 4.556 -0.000 0.000 0.289 80 H C 1.455 176.834 175.328 0.084 0.000 1.054 80 H CA 1.703 57.796 56.048 0.074 0.000 1.250 80 H CB -0.255 29.504 29.762 -0.006 0.000 1.369 80 H HN 0.389 nan 8.280 nan 0.000 0.578 81 G N 0.176 108.839 108.800 -0.228 0.000 2.570 81 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.209 81 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.209 81 G C 1.716 176.503 174.900 -0.188 0.000 1.168 81 G CA 0.419 45.322 45.100 -0.328 0.000 0.831 81 G HN 0.426 nan 8.290 nan 0.000 0.564 82 I N 1.405 121.926 120.570 -0.081 0.000 2.145 82 I HA -0.260 3.910 4.170 -0.000 0.000 0.244 82 I C 3.041 179.122 176.117 -0.060 0.000 1.075 82 I CA 1.774 63.040 61.300 -0.056 0.000 1.332 82 I CB -0.529 37.473 38.000 0.004 0.000 1.033 82 I HN 0.310 nan 8.210 nan 0.000 0.410 83 T N 1.636 116.175 114.554 -0.024 0.000 2.544 83 T HA -0.294 4.056 4.350 -0.000 0.000 0.264 83 T C 1.997 176.654 174.700 -0.071 0.000 1.096 83 T CA 2.549 64.597 62.100 -0.088 0.000 1.181 83 T CB -0.322 68.559 68.868 0.023 0.000 0.864 83 T HN 0.454 nan 8.240 nan 0.000 0.415 84 R N 1.576 122.036 120.500 -0.066 0.000 2.241 84 R HA 0.272 4.612 4.340 -0.000 0.000 0.224 84 R C 2.269 178.523 176.300 -0.077 0.000 1.101 84 R CA 1.284 57.345 56.100 -0.066 0.000 0.995 84 R CB -0.809 29.442 30.300 -0.082 0.000 0.870 84 R HN 0.426 nan 8.270 nan 0.000 0.463 85 A N 0.560 123.320 122.820 -0.100 0.000 2.276 85 A HA 0.177 4.497 4.320 -0.000 0.000 0.212 85 A C 1.375 178.938 177.584 -0.034 0.000 1.230 85 A CA 0.163 52.148 52.037 -0.087 0.000 0.844 85 A CB 0.022 18.942 19.000 -0.132 0.000 0.860 85 A HN 0.310 nan 8.150 nan 0.000 0.486 86 L N -1.613 119.586 121.223 -0.041 0.000 2.858 86 L HA 0.297 4.637 4.340 -0.000 0.000 0.251 86 L C 1.499 178.363 176.870 -0.010 0.000 1.149 86 L CA 0.436 55.277 54.840 0.001 0.000 0.955 86 L CB -0.001 42.059 42.059 0.003 0.000 1.289 86 L HN 0.194 nan 8.230 nan 0.000 0.542 87 M N -0.667 118.891 119.600 -0.071 0.000 2.296 87 M HA -0.059 4.421 4.480 -0.000 0.000 0.265 87 M C 1.581 177.791 176.300 -0.149 0.000 1.064 87 M CA 1.090 56.343 55.300 -0.079 0.000 1.109 87 M CB -0.851 31.709 32.600 -0.066 0.000 1.396 87 M HN 0.169 nan 8.290 nan 0.000 0.430 88 E N -1.382 118.613 120.200 -0.341 0.000 2.409 88 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 88 E C 1.369 177.745 176.600 -0.374 0.000 1.024 88 E CA 0.800 56.842 56.400 -0.596 0.000 0.861 88 E CB -0.490 28.310 29.700 -1.500 0.000 0.788 88 E HN 0.503 nan 8.360 nan 0.000 0.521 89 Y N 0.337 120.470 120.300 -0.278 0.000 2.481 89 Y HA 0.188 4.738 4.550 -0.000 0.000 0.258 89 Y C -0.375 175.512 175.900 -0.022 0.000 1.103 89 Y CA 0.087 58.180 58.100 -0.013 0.000 1.287 89 Y CB 1.094 39.617 38.460 0.106 0.000 1.108 89 Y HN -0.155 nan 8.280 nan 0.000 0.529 90 D N -0.132 120.255 120.400 -0.022 0.000 2.540 90 D HA 0.016 4.656 4.640 -0.000 0.000 0.194 90 D C -0.183 176.092 176.300 -0.041 0.000 1.291 90 D CA 0.030 53.991 54.000 -0.065 0.000 1.158 90 D CB -0.287 40.474 40.800 -0.065 0.000 1.474 90 D HN 0.239 nan 8.370 nan 0.000 0.578 91 E N 0.219 120.389 120.200 -0.051 0.000 2.501 91 E HA -0.072 4.278 4.350 -0.000 0.000 0.203 91 E C 0.748 177.331 176.600 -0.029 0.000 1.072 91 E CA 0.534 56.910 56.400 -0.040 0.000 0.885 91 E CB 0.335 30.011 29.700 -0.039 0.000 0.813 91 E HN 0.103 nan 8.360 nan 0.000 0.556 92 S N 0.002 115.684 115.700 -0.030 0.000 2.539 92 S HA 0.091 4.561 4.470 -0.000 0.000 0.221 92 S C 1.356 175.944 174.600 -0.020 0.000 0.987 92 S CA -0.304 57.883 58.200 -0.023 0.000 0.929 92 S CB 0.337 63.521 63.200 -0.026 0.000 0.832 92 S HN 0.296 nan 8.310 nan 0.000 0.492 93 L N -0.292 120.919 121.223 -0.020 0.000 2.592 93 L HA 0.437 4.777 4.340 -0.000 0.000 0.227 93 L C 1.885 178.742 176.870 -0.021 0.000 1.127 93 L CA 0.510 55.341 54.840 -0.016 0.000 0.884 93 L CB -0.157 41.900 42.059 -0.004 0.000 1.065 93 L HN 0.014 nan 8.230 nan 0.000 0.457 94 R N 0.237 120.725 120.500 -0.019 0.000 2.127 94 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 94 R C 1.772 178.067 176.300 -0.009 0.000 1.134 94 R CA 1.314 57.404 56.100 -0.017 0.000 0.975 94 R CB -0.270 30.026 30.300 -0.007 0.000 0.865 94 R HN 0.497 nan 8.270 nan 0.000 0.447 95 S N 0.596 116.293 115.700 -0.005 0.000 3.054 95 S HA -0.036 4.434 4.470 -0.000 0.000 0.243 95 S C -0.153 174.446 174.600 -0.001 0.000 1.013 95 S CA 0.435 58.636 58.200 0.003 0.000 1.119 95 S CB -0.173 63.028 63.200 0.002 0.000 0.838 95 S HN 0.368 nan 8.310 nan 0.000 0.505 96 E N -0.418 119.773 120.200 -0.015 0.000 2.801 96 E HA 0.209 4.559 4.350 -0.000 0.000 0.212 96 E C 0.298 176.859 176.600 -0.064 0.000 0.963 96 E CA -0.192 56.192 56.400 -0.027 0.000 1.247 96 E CB 0.631 30.311 29.700 -0.034 0.000 1.076 96 E HN 0.295 nan 8.360 nan 0.000 0.504 97 L N -0.404 120.787 121.223 -0.053 0.000 2.641 97 L HA 0.280 4.620 4.340 -0.000 0.000 0.207 97 L C 2.171 179.126 176.870 0.142 0.000 1.049 97 L CA 0.599 55.370 54.840 -0.116 0.000 0.866 97 L CB -0.913 41.032 42.059 -0.191 0.000 1.264 97 L HN 0.059 nan 8.230 nan 0.000 0.483 98 R N 1.130 121.713 120.500 0.138 0.000 2.127 98 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 98 R C 2.113 178.504 176.300 0.151 0.000 1.134 98 R CA 1.108 57.311 56.100 0.172 0.000 0.975 98 R CB 0.049 30.413 30.300 0.106 0.000 0.865 98 R HN 0.094 nan 8.270 nan 0.000 0.447 99 K N 0.416 120.883 120.400 0.112 0.000 2.442 99 K HA -0.126 4.194 4.320 -0.000 0.000 0.199 99 K C 0.226 176.899 176.600 0.121 0.000 1.044 99 K CA 1.560 57.901 56.287 0.089 0.000 0.941 99 K CB 0.094 32.629 32.500 0.058 0.000 0.759 99 K HN 0.251 nan 8.250 nan 0.000 0.472 100 A N 0.120 123.071 122.820 0.218 0.000 2.643 100 A HA 0.410 4.730 4.320 -0.000 0.000 0.295 100 A C 0.197 177.932 177.584 0.252 0.000 1.065 100 A CA 0.173 52.370 52.037 0.267 0.000 0.986 100 A CB 0.142 19.367 19.000 0.375 0.000 1.212 100 A HN 0.255 nan 8.150 nan 0.000 0.516 101 G N -0.760 108.132 108.800 0.155 0.000 2.402 101 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.241 101 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.241 101 G C -0.078 174.720 174.900 -0.170 0.000 0.871 101 G CA 0.593 45.690 45.100 -0.005 0.000 1.232 101 G HN 0.552 nan 8.290 nan 0.000 0.369 102 F N 0.449 120.436 119.950 0.062 0.000 1.811 102 F HA 0.153 4.680 4.527 -0.000 0.000 0.232 102 F C 2.502 178.419 175.800 0.196 0.000 1.232 102 F CA 0.835 58.894 58.000 0.099 0.000 1.312 102 F CB -0.695 38.337 39.000 0.054 0.000 1.880 102 F HN 0.599 nan 8.300 nan 0.000 0.287 103 V N 0.409 120.541 119.914 0.363 0.000 2.439 103 V HA -0.169 3.951 4.120 -0.000 0.000 0.253 103 V C 0.938 177.239 176.094 0.346 0.000 1.074 103 V CA 1.801 64.271 62.300 0.283 0.000 1.076 103 V CB -2.043 29.875 31.823 0.158 0.000 0.664 103 V HN 0.465 nan 8.190 nan 0.000 0.461 104 T N 1.104 115.776 114.554 0.196 0.000 2.751 104 T HA 0.253 4.603 4.350 -0.000 0.000 0.290 104 T C 0.237 174.817 174.700 -0.200 0.000 0.919 104 T CA -0.595 61.528 62.100 0.038 0.000 1.136 104 T CB 0.493 69.365 68.868 0.006 0.000 0.875 104 T HN 0.580 nan 8.240 nan 0.000 0.532 105 R N 2.451 122.694 120.500 -0.429 0.000 2.623 105 R HA 0.010 4.350 4.340 -0.000 0.000 0.271 105 R C -0.241 175.816 176.300 -0.406 0.000 1.043 105 R CA -0.301 55.271 56.100 -0.881 0.000 1.083 105 R CB 0.082 30.111 30.300 -0.453 0.000 0.974 105 R HN 0.705 nan 8.270 nan 0.000 0.436 106 D N 3.165 123.352 120.400 -0.355 0.000 2.429 106 D HA 0.062 4.702 4.640 -0.000 0.000 0.253 106 D C 0.817 177.042 176.300 -0.126 0.000 1.294 106 D CA 0.329 54.220 54.000 -0.181 0.000 1.063 106 D CB 0.309 41.029 40.800 -0.132 0.000 1.096 106 D HN 0.526 nan 8.370 nan 0.000 0.516 107 A N 4.636 127.393 122.820 -0.106 0.000 2.139 107 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 107 A C 1.084 178.637 177.584 -0.051 0.000 1.159 107 A CA 0.670 52.666 52.037 -0.069 0.000 0.662 107 A CB -0.312 18.656 19.000 -0.054 0.000 0.796 107 A HN 0.578 nan 8.150 nan 0.000 0.463 108 R N 0.257 120.725 120.500 -0.054 0.000 2.316 108 R HA 0.413 4.753 4.340 -0.000 0.000 0.314 108 R C -0.682 175.596 176.300 -0.036 0.000 1.069 108 R CA -0.052 56.023 56.100 -0.041 0.000 0.959 108 R CB 0.511 30.786 30.300 -0.041 0.000 0.987 108 R HN 0.307 nan 8.270 nan 0.000 0.446 109 Q N 1.546 121.330 119.800 -0.027 0.000 2.991 109 Q HA 0.334 4.674 4.340 -0.000 0.000 0.322 109 Q C 0.104 176.094 176.000 -0.017 0.000 0.978 109 Q CA -1.121 54.669 55.803 -0.021 0.000 0.787 109 Q CB 1.619 30.347 28.738 -0.017 0.000 1.492 109 Q HN 0.413 nan 8.270 nan 0.000 0.498 110 V N 0.805 120.711 119.914 -0.013 0.000 3.747 110 V HA -0.005 4.115 4.120 -0.000 0.000 0.299 110 V C 0.116 176.204 176.094 -0.010 0.000 1.103 110 V CA 0.287 62.580 62.300 -0.011 0.000 1.154 110 V CB 0.233 32.051 31.823 -0.008 0.000 1.127 110 V HN 0.651 nan 8.190 nan 0.000 0.482 111 E N 0.445 120.640 120.200 -0.008 0.000 2.224 111 E HA 0.426 4.776 4.350 -0.000 0.000 0.265 111 E C -0.434 176.164 176.600 -0.004 0.000 0.878 111 E CA -0.828 55.568 56.400 -0.006 0.000 0.759 111 E CB 1.069 30.765 29.700 -0.006 0.000 1.164 111 E HN 0.617 nan 8.360 nan 0.000 0.414 112 R N 3.117 123.616 120.500 -0.003 0.000 2.486 112 R HA 0.036 4.376 4.340 -0.000 0.000 0.303 112 R C 0.064 176.364 176.300 -0.000 0.000 0.958 112 R CA -0.097 56.002 56.100 -0.001 0.000 1.077 112 R CB 0.366 30.666 30.300 -0.000 0.000 0.921 112 R HN 0.233 nan 8.270 nan 0.000 0.406 113 K N 3.774 124.174 120.400 -0.000 0.000 2.412 113 K HA 0.004 4.324 4.320 -0.000 0.000 0.284 113 K C -0.680 175.922 176.600 0.002 0.000 1.046 113 K CA -0.028 56.259 56.287 0.001 0.000 0.999 113 K CB 0.548 33.048 32.500 -0.000 0.000 0.941 113 K HN 0.552 nan 8.250 nan 0.000 0.474 114 K N 2.997 123.399 120.400 0.004 0.000 2.234 114 K HA 0.078 4.398 4.320 -0.000 0.000 0.282 114 K C -0.461 176.144 176.600 0.008 0.000 1.039 114 K CA -0.434 55.856 56.287 0.006 0.000 0.928 114 K CB 1.658 34.163 32.500 0.008 0.000 1.039 114 K HN 0.408 nan 8.250 nan 0.000 0.470 115 V N 4.216 124.134 119.914 0.008 0.000 2.415 115 V HA 0.196 4.316 4.120 -0.000 0.000 0.252 115 V C 0.741 176.842 176.094 0.012 0.000 1.043 115 V CA 1.862 64.168 62.300 0.008 0.000 1.149 115 V CB -0.812 31.015 31.823 0.007 0.000 1.143 115 V HN 1.049 nan 8.190 nan 0.000 0.478 116 G N 5.223 114.032 108.800 0.015 0.000 2.935 116 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.213 116 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.213 116 G C -0.307 174.610 174.900 0.028 0.000 0.984 116 G CA -0.111 45.003 45.100 0.023 0.000 0.790 116 G HN 0.693 nan 8.290 nan 0.000 0.538 117 L N 0.972 122.207 121.223 0.020 0.000 2.346 117 L HA 0.557 4.897 4.340 -0.000 0.000 0.274 117 L C 1.725 178.598 176.870 0.006 0.000 1.007 117 L CA -1.333 53.518 54.840 0.018 0.000 0.818 117 L CB 1.585 43.655 42.059 0.020 0.000 1.284 117 L HN -0.107 nan 8.230 nan 0.000 0.424 118 R N 1.060 121.558 120.500 -0.003 0.000 2.133 118 R HA -0.121 4.219 4.340 -0.000 0.000 0.247 118 R C 0.500 176.795 176.300 -0.009 0.000 1.151 118 R CA 1.470 57.563 56.100 -0.012 0.000 0.971 118 R CB 0.006 30.292 30.300 -0.025 0.000 0.866 118 R HN 0.474 nan 8.270 nan 0.000 0.447 119 K N -1.774 118.623 120.400 -0.005 0.000 3.481 119 K HA 0.167 4.487 4.320 -0.000 0.000 0.166 119 K C -0.776 175.823 176.600 -0.002 0.000 1.032 119 K CA 0.528 56.812 56.287 -0.005 0.000 0.776 119 K CB 0.742 33.236 32.500 -0.009 0.000 0.797 119 K HN 0.129 nan 8.250 nan 0.000 0.516 120 A N 0.368 123.189 122.820 0.002 0.000 2.829 120 A HA -0.280 4.040 4.320 -0.000 0.000 0.267 120 A C 0.925 178.513 177.584 0.006 0.000 1.370 120 A CA 2.211 54.250 52.037 0.004 0.000 0.900 120 A CB -0.915 18.086 19.000 0.001 0.000 1.044 120 A HN 0.644 nan 8.150 nan 0.000 0.691 121 R N -1.813 118.692 120.500 0.008 0.000 4.061 121 R HA 0.200 4.540 4.340 -0.000 0.000 0.064 121 R C 0.611 176.921 176.300 0.017 0.000 0.748 121 R CA 0.617 56.723 56.100 0.011 0.000 2.017 121 R CB 0.150 30.453 30.300 0.005 0.000 1.493 121 R HN 0.603 nan 8.270 nan 0.000 0.437 122 R N 2.320 122.825 120.500 0.009 0.000 2.441 122 R HA 0.297 4.637 4.340 -0.000 0.000 0.284 122 R C -0.902 175.402 176.300 0.006 0.000 1.070 122 R CA -0.280 55.824 56.100 0.006 0.000 1.047 122 R CB 0.680 30.974 30.300 -0.010 0.000 1.016 122 R HN 0.214 nan 8.270 nan 0.000 0.477 123 R N 3.700 124.206 120.500 0.010 0.000 2.807 123 R HA 0.557 4.897 4.340 -0.000 0.000 0.276 123 R C -2.488 173.739 176.300 -0.122 0.000 0.979 123 R CA -2.064 54.039 56.100 0.004 0.000 0.928 123 R CB 1.169 31.537 30.300 0.113 0.000 1.191 123 R HN 0.481 nan 8.270 nan 0.000 0.471 124 P HA -0.100 nan 4.420 nan 0.000 0.269 124 P C -0.801 176.033 177.300 -0.777 0.000 1.211 124 P CA 0.118 63.031 63.100 -0.312 0.000 0.781 124 P CB 0.598 32.183 31.700 -0.191 0.000 0.877 125 Q N 0.376 119.782 119.800 -0.657 0.000 2.382 125 Q HA 0.363 4.703 4.340 -0.000 0.000 0.229 125 Q C -0.655 174.810 176.000 -0.891 0.000 1.006 125 Q CA 0.090 55.390 55.803 -0.838 0.000 0.916 125 Q CB 0.229 28.766 28.738 -0.336 0.000 1.235 125 Q HN 0.405 nan 8.270 nan 0.000 0.512 126 F N -0.617 119.332 119.950 -0.003 0.000 2.769 126 F HA 0.271 4.798 4.527 -0.000 0.000 0.358 126 F C 0.905 176.703 175.800 -0.002 0.000 1.285 126 F CA -0.767 57.232 58.000 -0.003 0.000 1.199 126 F CB 0.320 39.319 39.000 -0.003 0.000 1.558 126 F HN 0.507 nan 8.300 nan 0.000 0.583 127 S N 1.678 117.443 115.700 0.108 0.000 2.354 127 S HA -0.173 4.297 4.470 -0.000 0.000 0.219 127 S C 1.871 176.520 174.600 0.081 0.000 1.035 127 S CA 1.489 59.734 58.200 0.076 0.000 1.037 127 S CB -0.069 63.151 63.200 0.032 0.000 0.956 127 S HN 0.538 nan 8.310 nan 0.000 0.428 128 K N 1.499 121.941 120.400 0.070 0.000 2.664 128 K HA 0.040 4.360 4.320 -0.000 0.000 0.193 128 K C 0.998 177.632 176.600 0.057 0.000 1.028 128 K CA 0.066 56.385 56.287 0.053 0.000 1.005 128 K CB -0.167 32.359 32.500 0.042 0.000 0.815 128 K HN 0.360 nan 8.250 nan 0.000 0.496 129 R N 0.000 120.550 120.500 0.084 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.130 56.100 0.050 0.000 0.921 129 R CB 0.000 30.335 30.300 0.058 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535