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 3i1q_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 0.000 175.329 175.510 -0.301 0.000 1.280 3 N CA 0.000 52.919 53.050 -0.218 0.000 0.885 3 N CB 0.000 38.375 38.487 -0.187 0.000 1.341 4 Q N -0.419 119.164 119.800 -0.362 0.000 2.534 4 Q HA 0.368 4.708 4.340 -0.000 0.000 0.290 4 Q C -1.627 174.173 176.000 -0.332 0.000 0.991 4 Q CA -0.298 55.299 55.803 -0.342 0.000 0.783 4 Q CB 1.925 30.547 28.738 -0.194 0.000 1.470 4 Q HN 0.639 nan 8.270 nan 0.000 0.406 5 Y N 0.788 121.160 120.300 0.120 0.000 2.863 5 Y HA 0.253 4.803 4.550 -0.000 0.000 0.348 5 Y C -0.154 175.877 175.900 0.217 0.000 1.028 5 Y CA -0.801 57.374 58.100 0.126 0.000 1.213 5 Y CB 0.874 39.348 38.460 0.023 0.000 1.120 5 Y HN 0.566 nan 8.280 nan 0.000 0.598 6 Y N 1.756 122.265 120.300 0.348 0.000 2.394 6 Y HA 0.499 5.049 4.550 -0.000 0.000 0.351 6 Y C 0.494 176.460 175.900 0.111 0.000 1.272 6 Y CA 0.241 58.526 58.100 0.309 0.000 1.508 6 Y CB 0.815 39.496 38.460 0.369 0.000 1.369 6 Y HN 0.496 nan 8.280 nan 0.000 0.639 7 G N 2.088 110.082 108.800 -1.343 0.000 2.759 7 G HA2 0.420 4.380 3.960 -0.000 0.000 0.297 7 G HA3 0.420 4.380 3.960 -0.000 0.000 0.297 7 G C -0.692 173.415 174.900 -1.321 0.000 1.434 7 G CA -0.261 44.244 45.100 -0.992 0.000 0.980 7 G HN 0.701 nan 8.290 nan 0.000 0.531 8 T N 0.555 114.765 114.554 -0.573 0.000 3.306 8 T HA 0.530 4.880 4.350 -0.000 0.000 0.187 8 T C 1.231 175.868 174.700 -0.105 0.000 0.759 8 T CA 1.164 63.156 62.100 -0.180 0.000 2.541 8 T CB -0.737 68.175 68.868 0.073 0.000 1.975 8 T HN 2.245 nan 8.240 nan 0.000 0.370 9 G N 2.206 111.047 108.800 0.069 0.000 3.153 9 G HA2 0.006 3.966 3.960 -0.000 0.000 0.686 9 G HA3 0.006 3.966 3.960 -0.000 0.000 0.686 9 G C -0.550 174.437 174.900 0.145 0.000 0.995 9 G CA -0.330 44.950 45.100 0.300 0.000 0.783 9 G HN 0.820 nan 8.290 nan 0.000 0.551 10 R N 0.243 120.788 120.500 0.075 0.000 2.764 10 R HA 0.914 5.254 4.340 -0.000 0.000 0.270 10 R C -0.695 175.552 176.300 -0.087 0.000 1.014 10 R CA -1.504 54.586 56.100 -0.017 0.000 0.904 10 R CB 1.739 32.029 30.300 -0.016 0.000 1.236 10 R HN 0.893 nan 8.270 nan 0.000 0.466 11 R N 1.646 122.108 120.500 -0.063 0.000 3.130 11 R HA 0.173 4.513 4.340 -0.000 0.000 0.261 11 R C -1.779 174.485 176.300 -0.059 0.000 1.683 11 R CA -0.342 55.714 56.100 -0.073 0.000 1.095 11 R CB 0.413 30.677 30.300 -0.060 0.000 1.421 11 R HN 0.834 nan 8.270 nan 0.000 0.454 12 K N 3.533 123.901 120.400 -0.054 0.000 5.910 12 K HA -0.239 4.081 4.320 -0.000 0.000 0.496 12 K C -0.219 176.357 176.600 -0.039 0.000 1.222 12 K CA 1.111 57.371 56.287 -0.045 0.000 1.422 12 K CB -1.273 31.199 32.500 -0.048 0.000 1.780 12 K HN 0.988 nan 8.250 nan 0.000 0.384 13 S N 0.770 116.452 115.700 -0.030 0.000 1.703 13 S HA -0.233 4.237 4.470 -0.000 0.000 0.232 13 S C -0.014 174.575 174.600 -0.017 0.000 0.865 13 S CA 1.824 60.012 58.200 -0.021 0.000 1.462 13 S CB -1.016 62.171 63.200 -0.022 0.000 1.879 13 S HN 0.905 nan 8.310 nan 0.000 0.532 14 S N 2.089 117.774 115.700 -0.026 0.000 2.505 14 S HA 0.637 5.107 4.470 -0.000 0.000 0.276 14 S C -0.077 174.517 174.600 -0.011 0.000 1.274 14 S CA 0.242 58.431 58.200 -0.018 0.000 1.053 14 S CB 1.307 64.486 63.200 -0.036 0.000 0.919 14 S HN 1.018 nan 8.310 nan 0.000 0.490 15 A N 3.043 125.864 122.820 0.003 0.000 2.316 15 A HA 0.679 4.999 4.320 -0.000 0.000 0.324 15 A C 0.114 177.703 177.584 0.009 0.000 1.375 15 A CA -0.737 51.306 52.037 0.010 0.000 0.882 15 A CB 0.168 19.180 19.000 0.021 0.000 1.152 15 A HN 0.908 nan 8.150 nan 0.000 0.512 16 A N 3.877 126.696 122.820 -0.001 0.000 2.260 16 A HA 0.611 4.931 4.320 -0.000 0.000 0.312 16 A C 0.426 177.966 177.584 -0.074 0.000 1.321 16 A CA -0.750 51.274 52.037 -0.021 0.000 0.928 16 A CB 0.110 19.106 19.000 -0.007 0.000 1.158 16 A HN 0.922 nan 8.150 nan 0.000 0.542 17 R N 1.877 122.315 120.500 -0.103 0.000 2.312 17 R HA 0.667 5.007 4.340 -0.000 0.000 0.311 17 R C -1.155 174.894 176.300 -0.417 0.000 1.004 17 R CA -0.524 55.458 56.100 -0.197 0.000 0.902 17 R CB 1.067 31.418 30.300 0.086 0.000 1.073 17 R HN 0.231 nan 8.270 nan 0.000 0.457 18 V N 3.091 122.638 119.914 -0.612 0.000 2.769 18 V HA 0.528 4.648 4.120 -0.000 0.000 0.312 18 V C -0.868 174.919 176.094 -0.511 0.000 1.058 18 V CA -0.788 61.228 62.300 -0.474 0.000 0.952 18 V CB 1.474 33.130 31.823 -0.280 0.000 1.019 18 V HN 0.590 nan 8.190 nan 0.000 0.445 19 F N 2.979 122.965 119.950 0.060 0.000 2.553 19 F HA 0.584 5.111 4.527 -0.000 0.000 0.335 19 F C -0.112 175.743 175.800 0.092 0.000 1.148 19 F CA -0.939 57.140 58.000 0.132 0.000 0.963 19 F CB 1.376 40.518 39.000 0.237 0.000 1.217 19 F HN 0.197 nan 8.300 nan 0.000 0.441 20 I N 4.691 125.418 120.570 0.262 0.000 2.315 20 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 20 I C -0.100 176.080 176.117 0.105 0.000 1.006 20 I CA -0.594 60.798 61.300 0.153 0.000 1.265 20 I CB 1.309 39.378 38.000 0.116 0.000 1.387 20 I HN 0.344 nan 8.210 nan 0.000 0.475 21 K N 9.801 130.241 120.400 0.067 0.000 2.443 21 K HA 0.454 4.774 4.320 -0.000 0.000 0.252 21 K C -2.773 173.837 176.600 0.017 0.000 0.933 21 K CA -2.008 54.285 56.287 0.011 0.000 0.792 21 K CB 2.637 35.133 32.500 -0.007 0.000 1.185 21 K HN 0.125 nan 8.250 nan 0.000 0.425 22 P HA 0.109 nan 4.420 nan 0.000 0.263 22 P C -0.201 177.114 177.300 0.025 0.000 1.247 22 P CA 0.344 63.460 63.100 0.027 0.000 0.876 22 P CB 0.479 32.199 31.700 0.032 0.000 0.928 23 G N 3.754 112.574 108.800 0.032 0.000 3.046 23 G HA2 0.116 4.076 3.960 -0.000 0.000 0.137 23 G HA3 0.116 4.076 3.960 -0.000 0.000 0.137 23 G C -0.827 174.091 174.900 0.029 0.000 1.207 23 G CA -0.309 44.806 45.100 0.025 0.000 1.218 23 G HN 0.345 nan 8.290 nan 0.000 0.625 24 N N 0.772 119.487 118.700 0.024 0.000 2.509 24 N HA 0.401 5.141 4.740 -0.000 0.000 0.287 24 N C 0.851 176.378 175.510 0.028 0.000 1.121 24 N CA 0.315 53.380 53.050 0.024 0.000 0.977 24 N CB 1.617 40.114 38.487 0.017 0.000 1.167 24 N HN 0.589 nan 8.380 nan 0.000 0.476 25 G N 0.657 109.473 108.800 0.026 0.000 3.318 25 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.230 25 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.230 25 G C 0.718 175.630 174.900 0.019 0.000 1.317 25 G CA 0.140 45.255 45.100 0.025 0.000 1.197 25 G HN 0.571 nan 8.290 nan 0.000 0.514 26 K N -0.780 119.634 120.400 0.023 0.000 2.318 26 K HA 0.664 4.984 4.320 -0.000 0.000 0.243 26 K C -0.896 175.721 176.600 0.028 0.000 1.047 26 K CA -0.671 55.628 56.287 0.020 0.000 0.937 26 K CB 1.021 33.534 32.500 0.021 0.000 1.225 26 K HN -0.058 nan 8.250 nan 0.000 0.506 27 I N 0.431 121.016 120.570 0.026 0.000 2.571 27 I HA 0.103 4.273 4.170 -0.000 0.000 0.289 27 I C -0.210 175.938 176.117 0.051 0.000 1.115 27 I CA -0.720 60.600 61.300 0.033 0.000 1.045 27 I CB 2.350 40.347 38.000 -0.005 0.000 1.238 27 I HN 0.502 nan 8.210 nan 0.000 0.424 28 V N 5.391 125.370 119.914 0.108 0.000 3.578 28 V HA 0.251 4.371 4.120 -0.000 0.000 0.290 28 V C 1.104 177.256 176.094 0.096 0.000 1.376 28 V CA -0.349 62.053 62.300 0.169 0.000 1.083 28 V CB -0.193 31.864 31.823 0.389 0.000 0.911 28 V HN 0.734 nan 8.190 nan 0.000 0.433 29 I N 2.461 123.030 120.570 -0.002 0.000 3.359 29 I HA -0.257 3.913 4.170 -0.000 0.000 0.356 29 I C 0.637 176.677 176.117 -0.128 0.000 1.184 29 I CA 0.744 61.990 61.300 -0.089 0.000 1.514 29 I CB -0.093 37.917 38.000 0.017 0.000 1.274 29 I HN 0.565 nan 8.210 nan 0.000 0.488 30 N N 6.001 124.580 118.700 -0.201 0.000 2.689 30 N HA -0.268 4.472 4.740 -0.000 0.000 0.263 30 N C -0.056 175.398 175.510 -0.094 0.000 0.987 30 N CA 1.463 54.409 53.050 -0.174 0.000 0.782 30 N CB -0.806 37.514 38.487 -0.277 0.000 0.903 30 N HN 0.710 nan 8.380 nan 0.000 0.547 31 Q N -2.497 117.333 119.800 0.050 0.000 2.395 31 Q HA -0.299 4.041 4.340 -0.000 0.000 0.326 31 Q C -0.152 175.855 176.000 0.011 0.000 1.302 31 Q CA 1.240 57.102 55.803 0.099 0.000 0.949 31 Q CB -0.703 28.089 28.738 0.090 0.000 1.204 31 Q HN 0.599 nan 8.270 nan 0.000 0.444 32 R N -0.926 119.565 120.500 -0.014 0.000 2.664 32 R HA 0.331 4.671 4.340 -0.000 0.000 0.260 32 R C -0.666 175.617 176.300 -0.028 0.000 1.062 32 R CA -0.063 56.016 56.100 -0.035 0.000 0.902 32 R CB 1.577 31.828 30.300 -0.082 0.000 1.258 32 R HN 0.122 nan 8.270 nan 0.000 0.465 33 S N 1.183 116.872 115.700 -0.019 0.000 2.614 33 S HA -0.026 4.443 4.470 -0.000 0.000 0.251 33 S C 1.074 175.637 174.600 -0.061 0.000 1.388 33 S CA 0.017 58.202 58.200 -0.025 0.000 0.973 33 S CB 0.391 63.579 63.200 -0.021 0.000 0.926 33 S HN 0.519 nan 8.310 nan 0.000 0.580 34 L N 1.341 122.515 121.223 -0.082 0.000 2.217 34 L HA 0.108 4.448 4.340 -0.000 0.000 0.211 34 L C 1.856 178.600 176.870 -0.209 0.000 1.107 34 L CA 1.703 56.442 54.840 -0.167 0.000 0.783 34 L CB -0.690 41.294 42.059 -0.124 0.000 0.919 34 L HN 0.678 nan 8.230 nan 0.000 0.442 35 E N -1.400 118.733 120.200 -0.111 0.000 2.452 35 E HA 0.026 4.375 4.350 -0.000 0.000 0.197 35 E C 1.210 177.784 176.600 -0.044 0.000 1.022 35 E CA 0.125 56.477 56.400 -0.082 0.000 0.890 35 E CB -0.177 29.497 29.700 -0.043 0.000 0.918 35 E HN 0.525 nan 8.360 nan 0.000 0.496 36 Q N -0.506 119.278 119.800 -0.026 0.000 2.228 36 Q HA 0.149 4.489 4.340 -0.000 0.000 0.211 36 Q C 0.275 176.340 176.000 0.108 0.000 0.890 36 Q CA 0.012 55.828 55.803 0.022 0.000 0.953 36 Q CB 0.459 29.199 28.738 0.005 0.000 1.053 36 Q HN 0.493 nan 8.270 nan 0.000 0.471 37 Y N -1.273 118.958 120.300 -0.116 0.000 2.689 37 Y HA -0.006 4.544 4.550 -0.000 0.000 0.265 37 Y C 0.182 176.141 175.900 0.098 0.000 1.175 37 Y CA -0.047 58.024 58.100 -0.050 0.000 1.120 37 Y CB 1.028 39.406 38.460 -0.137 0.000 1.356 37 Y HN 0.104 nan 8.280 nan 0.000 0.505 38 F N -1.737 118.192 119.950 -0.036 0.000 3.330 38 F HA 0.380 4.907 4.527 -0.000 0.000 0.337 38 F C 0.026 175.783 175.800 -0.073 0.000 1.265 38 F CA -0.245 57.673 58.000 -0.136 0.000 0.797 38 F CB -0.781 38.020 39.000 -0.331 0.000 1.780 38 F HN -0.066 nan 8.300 nan 0.000 0.472 39 G N 1.865 110.502 108.800 -0.272 0.000 3.101 39 G HA2 0.465 4.425 3.960 -0.000 0.000 0.272 39 G HA3 0.465 4.425 3.960 -0.000 0.000 0.272 39 G C 0.598 175.478 174.900 -0.033 0.000 0.801 39 G CA 0.147 45.152 45.100 -0.158 0.000 1.978 39 G HN 0.527 nan 8.290 nan 0.000 0.591 40 R N -0.251 120.267 120.500 0.030 0.000 2.417 40 R HA -0.020 4.320 4.340 -0.000 0.000 0.050 40 R C 0.249 176.572 176.300 0.038 0.000 0.514 40 R CA 0.139 56.254 56.100 0.025 0.000 0.894 40 R CB -0.155 30.152 30.300 0.011 0.000 0.910 40 R HN 0.455 nan 8.270 nan 0.000 0.557 41 E N -0.885 119.352 120.200 0.062 0.000 3.892 41 E HA 0.300 4.650 4.350 -0.000 0.000 0.327 41 E C 0.066 176.687 176.600 0.036 0.000 0.690 41 E CA 0.436 56.864 56.400 0.047 0.000 1.780 41 E CB 0.282 30.012 29.700 0.050 0.000 2.148 41 E HN 0.037 nan 8.360 nan 0.000 0.465 42 T N 0.183 114.748 114.554 0.019 0.000 3.418 42 T HA 0.595 4.945 4.350 -0.000 0.000 0.239 42 T C 0.010 174.704 174.700 -0.010 0.000 0.905 42 T CA 0.456 62.553 62.100 -0.004 0.000 0.929 42 T CB -0.231 68.619 68.868 -0.030 0.000 1.121 42 T HN 0.400 nan 8.240 nan 0.000 0.608 43 A N 1.150 123.989 122.820 0.031 0.000 2.268 43 A HA 0.110 4.430 4.320 -0.000 0.000 0.224 43 A C 1.504 179.160 177.584 0.120 0.000 2.862 43 A CA -0.616 51.450 52.037 0.049 0.000 1.769 43 A CB -0.511 18.478 19.000 -0.018 0.000 0.244 43 A HN 0.412 nan 8.150 nan 0.000 0.706 44 R N 0.402 120.952 120.500 0.084 0.000 2.154 44 R HA -0.162 4.178 4.340 -0.000 0.000 0.248 44 R C 1.545 177.878 176.300 0.056 0.000 1.155 44 R CA 1.921 58.063 56.100 0.071 0.000 0.979 44 R CB -0.373 29.950 30.300 0.040 0.000 0.869 44 R HN 0.808 nan 8.270 nan 0.000 0.452 45 M N -1.300 118.331 119.600 0.051 0.000 2.346 45 M HA 0.096 4.576 4.480 -0.000 0.000 0.417 45 M C 1.158 177.469 176.300 0.018 0.000 1.015 45 M CA 0.204 55.521 55.300 0.027 0.000 0.968 45 M CB -0.349 32.261 32.600 0.016 0.000 1.859 45 M HN -0.053 nan 8.290 nan 0.000 0.623 46 V N 0.556 120.492 119.914 0.035 0.000 3.330 46 V HA -0.025 4.095 4.120 -0.000 0.000 0.273 46 V C 1.821 177.903 176.094 -0.019 0.000 1.179 46 V CA 1.447 63.753 62.300 0.010 0.000 1.174 46 V CB -1.561 30.277 31.823 0.024 0.000 0.794 46 V HN 0.387 nan 8.190 nan 0.000 0.527 47 V N -2.147 117.782 119.914 0.026 0.000 2.992 47 V HA 0.198 4.318 4.120 -0.000 0.000 0.250 47 V C 2.630 178.698 176.094 -0.043 0.000 1.090 47 V CA 1.261 63.572 62.300 0.019 0.000 1.101 47 V CB -0.894 30.994 31.823 0.107 0.000 0.743 47 V HN 0.526 nan 8.190 nan 0.000 0.468 48 R N 0.666 121.141 120.500 -0.041 0.000 2.240 48 R HA 0.041 4.381 4.340 -0.000 0.000 0.203 48 R C 1.997 178.241 176.300 -0.093 0.000 1.011 48 R CA 0.964 57.033 56.100 -0.051 0.000 1.007 48 R CB -0.248 30.037 30.300 -0.025 0.000 0.911 48 R HN 0.679 nan 8.270 nan 0.000 0.468 49 Q N 0.869 120.582 119.800 -0.146 0.000 2.045 49 Q HA -0.122 4.218 4.340 -0.000 0.000 0.206 49 Q C -0.868 174.906 176.000 -0.376 0.000 0.991 49 Q CA 1.954 57.614 55.803 -0.240 0.000 0.851 49 Q CB -0.960 27.582 28.738 -0.327 0.000 0.911 49 Q HN 0.355 nan 8.270 nan 0.000 0.418 50 P HA -0.162 nan 4.420 nan 0.000 0.224 50 P C 0.378 177.584 177.300 -0.157 0.000 1.142 50 P CA 1.248 64.097 63.100 -0.417 0.000 0.778 50 P CB -0.053 31.466 31.700 -0.301 0.000 0.764 51 L N -0.850 120.307 121.223 -0.110 0.000 3.073 51 L HA 0.214 4.554 4.340 -0.000 0.000 0.242 51 L C 1.619 178.484 176.870 -0.008 0.000 1.317 51 L CA -0.251 54.570 54.840 -0.032 0.000 1.081 51 L CB -0.109 41.938 42.059 -0.019 0.000 1.456 51 L HN -0.108 nan 8.230 nan 0.000 0.525 52 E N 0.102 120.307 120.200 0.008 0.000 2.332 52 E HA -0.044 4.306 4.350 -0.000 0.000 0.257 52 E C 1.607 178.236 176.600 0.049 0.000 0.786 52 E CA 0.401 56.828 56.400 0.045 0.000 1.380 52 E CB 0.066 29.827 29.700 0.102 0.000 1.300 52 E HN 0.220 nan 8.360 nan 0.000 0.536 53 L N 1.111 122.373 121.223 0.066 0.000 2.129 53 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 53 L C 1.033 177.924 176.870 0.035 0.000 1.087 53 L CA 0.752 55.620 54.840 0.046 0.000 0.757 53 L CB -0.752 41.337 42.059 0.049 0.000 0.896 53 L HN 0.133 nan 8.230 nan 0.000 0.434 54 V N -1.071 118.870 119.914 0.044 0.000 2.364 54 V HA 0.145 4.265 4.120 -0.000 0.000 0.252 54 V C 0.325 176.444 176.094 0.041 0.000 1.075 54 V CA -1.133 61.193 62.300 0.044 0.000 1.033 54 V CB -0.510 31.350 31.823 0.062 0.000 1.116 54 V HN 0.120 nan 8.190 nan 0.000 0.488 55 D N 4.804 125.222 120.400 0.031 0.000 2.364 55 D HA 0.312 4.952 4.640 -0.000 0.000 0.236 55 D C 0.329 176.656 176.300 0.045 0.000 1.221 55 D CA 0.591 54.609 54.000 0.030 0.000 0.891 55 D CB 0.940 41.752 40.800 0.019 0.000 1.190 55 D HN 0.668 nan 8.370 nan 0.000 0.449 56 M N -0.047 119.576 119.600 0.037 0.000 1.509 56 M HA 0.268 4.748 4.480 -0.000 0.000 0.540 56 M C 1.198 177.517 176.300 0.032 0.000 2.223 56 M CA 0.006 55.331 55.300 0.041 0.000 0.637 56 M CB -0.555 32.065 32.600 0.034 0.000 4.108 56 M HN 0.173 nan 8.290 nan 0.000 0.714 57 V N -0.590 119.338 119.914 0.023 0.000 0.558 57 V HA -0.317 3.803 4.120 -0.000 0.000 0.092 57 V C 0.896 177.002 176.094 0.020 0.000 2.022 57 V CA 2.399 64.710 62.300 0.018 0.000 3.478 57 V CB -1.263 30.570 31.823 0.017 0.000 0.770 57 V HN 0.849 nan 8.190 nan 0.000 0.801 58 E N -1.618 118.597 120.200 0.024 0.000 2.945 58 E HA 0.178 4.528 4.350 -0.000 0.000 0.196 58 E C 1.192 177.812 176.600 0.034 0.000 0.965 58 E CA 0.112 56.527 56.400 0.025 0.000 1.270 58 E CB 0.986 30.698 29.700 0.020 0.000 1.045 58 E HN 0.681 nan 8.360 nan 0.000 0.474 59 K N 0.909 121.335 120.400 0.044 0.000 2.128 59 K HA 0.120 4.440 4.320 -0.000 0.000 0.202 59 K C 0.802 177.444 176.600 0.070 0.000 1.050 59 K CA 0.718 57.043 56.287 0.063 0.000 0.966 59 K CB 0.535 33.083 32.500 0.080 0.000 0.759 59 K HN 0.154 nan 8.250 nan 0.000 0.454 60 L N -1.497 119.762 121.223 0.060 0.000 2.653 60 L HA 0.514 4.854 4.340 -0.000 0.000 0.257 60 L C -1.571 175.327 176.870 0.048 0.000 0.969 60 L CA -1.214 53.660 54.840 0.056 0.000 0.869 60 L CB 1.711 43.810 42.059 0.066 0.000 1.439 60 L HN -0.232 nan 8.230 nan 0.000 0.414 61 D N 1.592 122.021 120.400 0.049 0.000 2.384 61 D HA 0.821 5.461 4.640 -0.000 0.000 0.250 61 D C -1.085 175.264 176.300 0.083 0.000 1.029 61 D CA -0.406 53.630 54.000 0.059 0.000 0.990 61 D CB 1.914 42.748 40.800 0.057 0.000 1.175 61 D HN 0.786 nan 8.370 nan 0.000 0.532 62 L N 0.439 121.726 121.223 0.106 0.000 2.617 62 L HA 0.386 4.726 4.340 -0.000 0.000 0.259 62 L C -1.383 175.598 176.870 0.186 0.000 0.995 62 L CA -1.182 53.736 54.840 0.130 0.000 0.899 62 L CB 0.735 42.831 42.059 0.062 0.000 1.181 62 L HN 0.353 nan 8.230 nan 0.000 0.437 63 Y N 4.741 125.127 120.300 0.142 0.000 2.393 63 Y HA 0.714 5.264 4.550 -0.000 0.000 0.338 63 Y C -0.312 175.681 175.900 0.154 0.000 1.029 63 Y CA -0.335 57.867 58.100 0.171 0.000 1.239 63 Y CB 0.720 39.326 38.460 0.242 0.000 1.170 63 Y HN 0.561 nan 8.280 nan 0.000 0.515 64 I N 4.772 125.130 120.570 -0.353 0.000 2.608 64 I HA 0.446 4.616 4.170 -0.000 0.000 0.295 64 I C -0.801 175.079 176.117 -0.395 0.000 1.049 64 I CA -0.945 60.157 61.300 -0.329 0.000 1.063 64 I CB 2.393 40.310 38.000 -0.138 0.000 1.248 64 I HN 0.397 nan 8.210 nan 0.000 0.424 65 T N 4.265 118.649 114.554 -0.282 0.000 2.906 65 T HA 0.425 4.775 4.350 -0.000 0.000 0.302 65 T C -0.859 173.801 174.700 -0.066 0.000 1.002 65 T CA -0.421 61.575 62.100 -0.174 0.000 0.988 65 T CB 1.697 70.482 68.868 -0.137 0.000 0.972 65 T HN 0.408 nan 8.240 nan 0.000 0.447 66 V N 5.132 125.045 119.914 -0.002 0.000 2.628 66 V HA 0.889 5.009 4.120 -0.000 0.000 0.306 66 V C -1.410 174.720 176.094 0.061 0.000 1.045 66 V CA -0.655 61.673 62.300 0.048 0.000 0.905 66 V CB 1.473 33.365 31.823 0.116 0.000 0.997 66 V HN 0.826 nan 8.190 nan 0.000 0.436 67 K N 4.411 124.837 120.400 0.044 0.000 2.512 67 K HA 0.845 5.165 4.320 -0.000 0.000 0.263 67 K C -0.114 176.503 176.600 0.028 0.000 0.966 67 K CA 0.033 56.345 56.287 0.042 0.000 0.851 67 K CB 1.480 33.997 32.500 0.028 0.000 1.395 67 K HN 1.819 nan 8.250 nan 0.000 0.440 68 G N -0.174 108.641 108.800 0.025 0.000 2.757 68 G HA2 0.264 4.224 3.960 -0.000 0.000 0.638 68 G HA3 0.264 4.224 3.960 -0.000 0.000 0.638 68 G C 0.370 175.267 174.900 -0.005 0.000 1.344 68 G CA 0.249 45.354 45.100 0.009 0.000 0.855 68 G HN 1.678 nan 8.290 nan 0.000 0.537 69 G N -1.260 107.529 108.800 -0.017 0.000 2.668 69 G HA2 0.438 4.398 3.960 -0.000 0.000 0.266 69 G HA3 0.438 4.398 3.960 -0.000 0.000 0.266 69 G C 1.233 176.105 174.900 -0.045 0.000 1.328 69 G CA 1.090 46.169 45.100 -0.036 0.000 0.911 69 G HN 2.587 nan 8.290 nan 0.000 0.567 70 G N -2.375 106.381 108.800 -0.074 0.000 3.119 70 G HA2 0.663 4.623 3.960 -0.000 0.000 0.206 70 G HA3 0.663 4.623 3.960 -0.000 0.000 0.206 70 G C 1.328 176.125 174.900 -0.171 0.000 1.313 70 G CA 0.004 45.048 45.100 -0.092 0.000 1.010 70 G HN 0.735 nan 8.290 nan 0.000 0.578 71 I N 1.000 121.453 120.570 -0.196 0.000 2.071 71 I HA -0.217 3.953 4.170 -0.000 0.000 0.214 71 I C 3.184 179.057 176.117 -0.407 0.000 1.020 71 I CA 2.295 63.397 61.300 -0.329 0.000 1.334 71 I CB -1.439 36.424 38.000 -0.229 0.000 1.073 71 I HN 0.564 nan 8.210 nan 0.000 0.388 72 S N 0.961 116.492 115.700 -0.282 0.000 2.461 72 S HA -0.140 4.330 4.470 -0.000 0.000 0.246 72 S C 1.948 176.418 174.600 -0.215 0.000 1.007 72 S CA 1.285 59.339 58.200 -0.243 0.000 0.976 72 S CB -1.254 61.865 63.200 -0.135 0.000 0.763 72 S HN 0.626 nan 8.310 nan 0.000 0.508 73 G N 0.956 109.637 108.800 -0.197 0.000 2.404 73 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.213 73 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.213 73 G C 1.485 176.285 174.900 -0.167 0.000 1.189 73 G CA 0.486 45.498 45.100 -0.146 0.000 0.796 73 G HN 0.590 nan 8.290 nan 0.000 0.532 74 Q N 0.223 119.885 119.800 -0.229 0.000 2.234 74 Q HA -0.039 4.301 4.340 -0.000 0.000 0.206 74 Q C 2.871 178.714 176.000 -0.261 0.000 0.980 74 Q CA 1.146 56.819 55.803 -0.216 0.000 0.869 74 Q CB -0.191 28.400 28.738 -0.245 0.000 0.912 74 Q HN 0.497 nan 8.270 nan 0.000 0.436 75 A N 0.613 123.175 122.820 -0.431 0.000 1.874 75 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 75 A C 2.294 179.815 177.584 -0.104 0.000 1.189 75 A CA 1.288 53.135 52.037 -0.316 0.000 0.615 75 A CB -1.049 17.694 19.000 -0.429 0.000 0.830 75 A HN 0.450 nan 8.150 nan 0.000 0.443 76 G N -0.126 108.612 108.800 -0.102 0.000 2.446 76 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.217 76 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.217 76 G C 1.763 176.665 174.900 0.003 0.000 1.168 76 G CA 1.752 46.832 45.100 -0.032 0.000 0.771 76 G HN 0.777 nan 8.290 nan 0.000 0.551 77 A N 1.190 123.998 122.820 -0.020 0.000 1.849 77 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 77 A C 2.395 180.002 177.584 0.040 0.000 1.202 77 A CA 1.714 53.759 52.037 0.014 0.000 0.629 77 A CB -0.650 18.343 19.000 -0.013 0.000 0.834 77 A HN 0.383 nan 8.150 nan 0.000 0.447 78 I N -1.042 119.535 120.570 0.012 0.000 2.091 78 I HA -0.388 3.782 4.170 -0.000 0.000 0.240 78 I C 2.755 178.864 176.117 -0.012 0.000 1.046 78 I CA 2.021 63.325 61.300 0.007 0.000 1.306 78 I CB -0.509 37.528 38.000 0.061 0.000 1.018 78 I HN 0.338 nan 8.210 nan 0.000 0.404 79 R N 0.378 120.873 120.500 -0.008 0.000 2.134 79 R HA -0.290 4.050 4.340 -0.000 0.000 0.248 79 R C 2.296 178.579 176.300 -0.030 0.000 1.143 79 R CA 2.549 58.613 56.100 -0.060 0.000 0.957 79 R CB -0.940 29.329 30.300 -0.052 0.000 0.867 79 R HN 0.548 nan 8.270 nan 0.000 0.441 80 H N -1.333 117.714 119.070 -0.040 0.000 2.307 80 H HA 0.043 4.599 4.556 -0.000 0.000 0.303 80 H C 1.725 177.024 175.328 -0.049 0.000 1.073 80 H CA 2.058 58.098 56.048 -0.015 0.000 1.338 80 H CB -0.740 29.021 29.762 -0.001 0.000 1.389 80 H HN 0.350 nan 8.280 nan 0.000 0.503 81 G N -0.149 108.617 108.800 -0.057 0.000 2.564 81 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 81 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 81 G C 1.355 176.117 174.900 -0.230 0.000 1.120 81 G CA 1.098 46.098 45.100 -0.166 0.000 0.752 81 G HN 0.479 nan 8.290 nan 0.000 0.558 82 I N 0.451 120.907 120.570 -0.190 0.000 2.685 82 I HA -0.045 4.125 4.170 -0.000 0.000 0.251 82 I C 3.099 179.123 176.117 -0.155 0.000 1.102 82 I CA 1.347 62.553 61.300 -0.156 0.000 1.442 82 I CB -0.468 37.461 38.000 -0.117 0.000 1.194 82 I HN 0.201 nan 8.210 nan 0.000 0.448 83 T N -0.661 113.792 114.554 -0.167 0.000 2.849 83 T HA -0.186 4.164 4.350 -0.000 0.000 0.270 83 T C 1.962 176.578 174.700 -0.139 0.000 1.066 83 T CA 1.272 63.302 62.100 -0.117 0.000 1.130 83 T CB -0.319 68.516 68.868 -0.056 0.000 0.864 83 T HN 0.254 nan 8.240 nan 0.000 0.481 84 R N 0.761 121.121 120.500 -0.233 0.000 2.066 84 R HA 0.397 4.737 4.340 -0.000 0.000 0.224 84 R C 2.919 179.136 176.300 -0.137 0.000 1.122 84 R CA 0.893 56.883 56.100 -0.184 0.000 0.974 84 R CB -0.509 29.652 30.300 -0.232 0.000 0.871 84 R HN 0.464 nan 8.270 nan 0.000 0.435 85 A N 0.616 123.335 122.820 -0.167 0.000 2.225 85 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 85 A C 1.666 179.203 177.584 -0.078 0.000 1.164 85 A CA 0.869 52.832 52.037 -0.124 0.000 0.710 85 A CB -0.179 18.718 19.000 -0.173 0.000 0.780 85 A HN 0.181 nan 8.150 nan 0.000 0.473 86 L N -0.207 120.967 121.223 -0.081 0.000 2.592 86 L HA 0.106 4.446 4.340 -0.000 0.000 0.227 86 L C 2.133 178.971 176.870 -0.053 0.000 1.127 86 L CA 0.435 55.244 54.840 -0.051 0.000 0.884 86 L CB -0.103 41.945 42.059 -0.017 0.000 1.065 86 L HN 0.592 nan 8.230 nan 0.000 0.457 87 M N -0.485 119.067 119.600 -0.079 0.000 2.539 87 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 87 M C 1.665 177.875 176.300 -0.149 0.000 1.069 87 M CA 1.842 57.095 55.300 -0.078 0.000 1.081 87 M CB -0.883 31.676 32.600 -0.069 0.000 1.412 87 M HN 0.447 nan 8.290 nan 0.000 0.482 88 E N 0.434 120.473 120.200 -0.268 0.000 2.085 88 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 88 E C 1.534 177.883 176.600 -0.419 0.000 0.994 88 E CA 1.915 57.945 56.400 -0.617 0.000 0.801 88 E CB -1.211 27.950 29.700 -0.898 0.000 0.743 88 E HN 0.513 nan 8.360 nan 0.000 0.453 89 Y N 1.715 121.901 120.300 -0.190 0.000 2.184 89 Y HA 0.058 4.608 4.550 -0.000 0.000 0.290 89 Y C 0.448 176.295 175.900 -0.088 0.000 1.129 89 Y CA 1.214 59.252 58.100 -0.105 0.000 1.144 89 Y CB 0.143 38.574 38.460 -0.049 0.000 0.995 89 Y HN 0.306 nan 8.280 nan 0.000 0.513 90 D N -2.679 117.774 120.400 0.089 0.000 2.798 90 D HA 0.001 4.641 4.640 -0.000 0.000 0.265 90 D C -0.686 175.621 176.300 0.013 0.000 1.223 90 D CA -0.355 53.666 54.000 0.034 0.000 0.743 90 D CB 0.695 41.516 40.800 0.035 0.000 1.276 90 D HN -0.111 nan 8.370 nan 0.000 0.421 91 E N -0.097 120.105 120.200 0.004 0.000 2.368 91 E HA 0.076 4.426 4.350 -0.000 0.000 0.188 91 E C 0.761 177.364 176.600 0.006 0.000 1.061 91 E CA 0.102 56.503 56.400 0.002 0.000 0.933 91 E CB 0.421 30.121 29.700 -0.001 0.000 1.091 91 E HN 0.423 nan 8.360 nan 0.000 0.458 92 S N 0.249 115.953 115.700 0.008 0.000 2.502 92 S HA -0.001 4.469 4.470 -0.000 0.000 0.215 92 S C 1.544 176.148 174.600 0.007 0.000 1.009 92 S CA -0.030 58.173 58.200 0.004 0.000 0.908 92 S CB 0.163 63.362 63.200 -0.001 0.000 0.801 92 S HN 0.247 nan 8.310 nan 0.000 0.505 93 L N -0.053 121.179 121.223 0.015 0.000 2.357 93 L HA 0.544 4.883 4.340 -0.000 0.000 0.211 93 L C 1.674 178.561 176.870 0.028 0.000 1.075 93 L CA 0.701 55.555 54.840 0.023 0.000 0.830 93 L CB -0.760 41.320 42.059 0.035 0.000 0.996 93 L HN 0.010 nan 8.230 nan 0.000 0.467 94 R N 0.397 120.910 120.500 0.023 0.000 3.385 94 R HA 0.167 4.507 4.340 -0.000 0.000 0.236 94 R C -0.020 176.289 176.300 0.016 0.000 1.663 94 R CA 0.445 56.557 56.100 0.020 0.000 1.444 94 R CB -0.136 30.169 30.300 0.007 0.000 1.218 94 R HN 0.518 nan 8.270 nan 0.000 0.575 95 S N -0.866 114.843 115.700 0.015 0.000 2.617 95 S HA 0.104 4.574 4.470 -0.000 0.000 0.278 95 S C 0.303 174.906 174.600 0.005 0.000 1.082 95 S CA -0.414 57.791 58.200 0.008 0.000 1.228 95 S CB 0.660 63.863 63.200 0.005 0.000 1.130 95 S HN 0.286 nan 8.310 nan 0.000 0.621 96 E N 0.885 121.091 120.200 0.011 0.000 2.498 96 E HA 0.306 4.656 4.350 -0.000 0.000 0.203 96 E C 0.983 177.597 176.600 0.024 0.000 1.013 96 E CA 0.024 56.431 56.400 0.010 0.000 0.927 96 E CB 0.291 29.997 29.700 0.011 0.000 1.012 96 E HN 0.272 nan 8.360 nan 0.000 0.482 97 L N 0.500 121.747 121.223 0.040 0.000 2.513 97 L HA 0.208 4.548 4.340 -0.000 0.000 0.222 97 L C 2.084 178.983 176.870 0.049 0.000 1.096 97 L CA 0.858 55.748 54.840 0.082 0.000 0.857 97 L CB 0.017 42.134 42.059 0.097 0.000 1.026 97 L HN -0.078 nan 8.230 nan 0.000 0.469 98 R N -0.507 120.001 120.500 0.012 0.000 2.093 98 R HA -0.113 4.227 4.340 -0.000 0.000 0.224 98 R C 2.206 178.471 176.300 -0.060 0.000 1.101 98 R CA 1.194 57.288 56.100 -0.010 0.000 0.979 98 R CB -0.139 30.161 30.300 -0.001 0.000 0.877 98 R HN 0.226 nan 8.270 nan 0.000 0.441 99 K N 0.305 120.670 120.400 -0.058 0.000 2.063 99 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 99 K C 1.734 178.239 176.600 -0.157 0.000 1.048 99 K CA 1.582 57.821 56.287 -0.081 0.000 0.928 99 K CB -0.193 32.276 32.500 -0.053 0.000 0.713 99 K HN 0.305 nan 8.250 nan 0.000 0.442 100 A N -0.066 122.620 122.820 -0.224 0.000 2.216 100 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 100 A C 1.471 178.589 177.584 -0.776 0.000 1.160 100 A CA 1.223 52.954 52.037 -0.511 0.000 0.725 100 A CB -0.661 18.005 19.000 -0.557 0.000 0.784 100 A HN 0.615 nan 8.150 nan 0.000 0.472 101 G N -1.963 106.598 108.800 -0.398 0.000 2.184 101 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 101 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 101 G C 0.498 175.313 174.900 -0.141 0.000 0.975 101 G CA 0.587 45.535 45.100 -0.253 0.000 0.642 101 G HN 0.488 nan 8.290 nan 0.000 0.536 102 F N 0.831 120.804 119.950 0.038 0.000 2.641 102 F HA 0.130 4.657 4.527 -0.000 0.000 0.298 102 F C 2.578 178.438 175.800 0.099 0.000 1.146 102 F CA 1.095 59.129 58.000 0.058 0.000 1.464 102 F CB -0.457 38.558 39.000 0.025 0.000 1.101 102 F HN 0.391 nan 8.300 nan 0.000 0.585 103 V N -3.857 116.179 119.914 0.204 0.000 2.725 103 V HA 0.057 4.177 4.120 -0.000 0.000 0.247 103 V C 1.073 177.334 176.094 0.278 0.000 1.058 103 V CA 0.588 62.989 62.300 0.168 0.000 1.080 103 V CB -1.015 30.859 31.823 0.084 0.000 0.713 103 V HN 0.105 nan 8.190 nan 0.000 0.465 104 T N 2.186 116.848 114.554 0.180 0.000 2.882 104 T HA 0.345 4.695 4.350 -0.000 0.000 0.287 104 T C -0.036 174.663 174.700 -0.002 0.000 1.014 104 T CA -0.254 61.906 62.100 0.100 0.000 1.049 104 T CB 0.992 69.879 68.868 0.031 0.000 1.001 104 T HN 0.367 nan 8.240 nan 0.000 0.525 105 R N 1.947 122.373 120.500 -0.124 0.000 2.229 105 R HA 0.131 4.471 4.340 -0.000 0.000 0.332 105 R C -1.099 175.112 176.300 -0.148 0.000 0.989 105 R CA -0.560 55.364 56.100 -0.294 0.000 0.842 105 R CB 0.521 30.642 30.300 -0.299 0.000 1.119 105 R HN 0.546 nan 8.270 nan 0.000 0.456 106 D N 3.929 124.250 120.400 -0.131 0.000 2.422 106 D HA 0.021 4.660 4.640 -0.000 0.000 0.263 106 D C 0.895 177.153 176.300 -0.069 0.000 1.334 106 D CA 0.280 54.236 54.000 -0.075 0.000 1.105 106 D CB 0.772 41.539 40.800 -0.055 0.000 1.107 106 D HN 0.577 nan 8.370 nan 0.000 0.522 107 A N 4.346 127.132 122.820 -0.056 0.000 2.216 107 A HA -0.119 4.200 4.320 -0.000 0.000 0.214 107 A C 1.210 178.773 177.584 -0.036 0.000 1.160 107 A CA 0.253 52.263 52.037 -0.045 0.000 0.725 107 A CB -0.067 18.912 19.000 -0.036 0.000 0.784 107 A HN 0.400 nan 8.150 nan 0.000 0.472 108 R N 1.248 121.728 120.500 -0.035 0.000 2.485 108 R HA 0.049 4.389 4.340 -0.000 0.000 0.304 108 R C -0.511 175.772 176.300 -0.029 0.000 0.934 108 R CA 0.600 56.683 56.100 -0.029 0.000 1.102 108 R CB 0.120 30.404 30.300 -0.027 0.000 0.906 108 R HN 0.455 nan 8.270 nan 0.000 0.407 109 Q N 1.493 121.278 119.800 -0.025 0.000 2.387 109 Q HA 0.245 4.585 4.340 -0.000 0.000 0.273 109 Q C -0.158 175.830 176.000 -0.020 0.000 1.089 109 Q CA -0.907 54.882 55.803 -0.023 0.000 0.824 109 Q CB 2.233 30.958 28.738 -0.021 0.000 1.367 109 Q HN 0.476 nan 8.270 nan 0.000 0.443 110 V N -0.604 119.298 119.914 -0.020 0.000 2.843 110 V HA 0.007 4.127 4.120 -0.000 0.000 0.305 110 V C 0.202 176.288 176.094 -0.014 0.000 1.120 110 V CA -0.172 62.118 62.300 -0.017 0.000 1.254 110 V CB 0.021 31.834 31.823 -0.016 0.000 0.901 110 V HN 0.733 nan 8.190 nan 0.000 0.503 111 E N 3.703 123.896 120.200 -0.012 0.000 2.146 111 E HA 0.379 4.729 4.350 -0.000 0.000 0.282 111 E C 0.484 177.079 176.600 -0.009 0.000 0.989 111 E CA -0.629 55.765 56.400 -0.011 0.000 0.799 111 E CB 0.835 30.529 29.700 -0.010 0.000 1.088 111 E HN 0.874 nan 8.360 nan 0.000 0.397 112 R N 3.059 123.554 120.500 -0.009 0.000 2.873 112 R HA 0.027 4.367 4.340 -0.000 0.000 0.267 112 R C -0.101 176.195 176.300 -0.006 0.000 1.009 112 R CA -0.200 55.895 56.100 -0.007 0.000 1.152 112 R CB 0.409 30.705 30.300 -0.007 0.000 1.047 112 R HN 0.280 nan 8.270 nan 0.000 0.470 113 K N 1.952 122.349 120.400 -0.005 0.000 2.262 113 K HA 0.112 4.432 4.320 -0.000 0.000 0.282 113 K C -0.891 175.706 176.600 -0.005 0.000 1.066 113 K CA -0.423 55.861 56.287 -0.005 0.000 0.901 113 K CB 0.721 33.219 32.500 -0.003 0.000 1.089 113 K HN 0.505 nan 8.250 nan 0.000 0.476 114 K N 2.720 123.117 120.400 -0.005 0.000 2.201 114 K HA 0.116 4.436 4.320 -0.000 0.000 0.278 114 K C -0.209 176.387 176.600 -0.006 0.000 1.027 114 K CA -0.717 55.566 56.287 -0.006 0.000 0.909 114 K CB 1.838 34.334 32.500 -0.008 0.000 1.062 114 K HN 0.355 nan 8.250 nan 0.000 0.465 115 V N 3.194 123.104 119.914 -0.006 0.000 2.625 115 V HA 0.089 4.209 4.120 -0.000 0.000 0.305 115 V C 1.055 177.145 176.094 -0.007 0.000 1.055 115 V CA 2.226 64.522 62.300 -0.005 0.000 1.209 115 V CB -0.472 31.348 31.823 -0.006 0.000 0.877 115 V HN 1.064 nan 8.190 nan 0.000 0.489 116 G N 4.668 113.465 108.800 -0.005 0.000 2.424 116 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.207 116 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.207 116 G C 0.027 174.925 174.900 -0.004 0.000 1.061 116 G CA -0.035 45.061 45.100 -0.007 0.000 0.657 116 G HN 1.036 nan 8.290 nan 0.000 0.508 117 L N 1.461 122.682 121.223 -0.005 0.000 2.292 117 L HA 0.475 4.815 4.340 -0.000 0.000 0.284 117 L C 1.947 178.819 176.870 0.003 0.000 1.065 117 L CA -0.757 54.083 54.840 -0.001 0.000 0.806 117 L CB 1.240 43.296 42.059 -0.004 0.000 1.175 117 L HN 0.268 nan 8.230 nan 0.000 0.431 118 R N 2.791 123.296 120.500 0.008 0.000 2.159 118 R HA -0.197 4.143 4.340 -0.000 0.000 0.252 118 R C -0.152 176.150 176.300 0.004 0.000 1.144 118 R CA 2.202 58.306 56.100 0.008 0.000 0.961 118 R CB 0.085 30.392 30.300 0.012 0.000 0.877 118 R HN 0.763 nan 8.270 nan 0.000 0.444 119 K N -3.550 116.851 120.400 0.003 0.000 2.713 119 K HA 0.451 4.771 4.320 -0.000 0.000 0.304 119 K C -0.299 176.301 176.600 -0.001 0.000 1.240 119 K CA 0.131 56.418 56.287 0.000 0.000 1.080 119 K CB 1.286 33.786 32.500 0.000 0.000 1.387 119 K HN 0.091 nan 8.250 nan 0.000 0.527 120 A N 2.006 124.824 122.820 -0.003 0.000 1.282 120 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 120 A C 1.280 178.861 177.584 -0.005 0.000 0.471 120 A CA 1.316 53.350 52.037 -0.005 0.000 1.097 120 A CB -1.225 17.772 19.000 -0.005 0.000 1.470 120 A HN 0.609 nan 8.150 nan 0.000 0.723 121 R N -0.838 119.660 120.500 -0.003 0.000 2.412 121 R HA 0.182 4.522 4.340 -0.000 0.000 0.212 121 R C 0.901 177.202 176.300 0.001 0.000 0.878 121 R CA 0.541 56.639 56.100 -0.002 0.000 1.022 121 R CB -0.136 30.162 30.300 -0.002 0.000 1.265 121 R HN 0.590 nan 8.270 nan 0.000 0.620 122 R N 2.702 123.204 120.500 0.004 0.000 2.457 122 R HA -0.003 4.337 4.340 -0.000 0.000 0.335 122 R C -0.258 176.049 176.300 0.012 0.000 1.003 122 R CA 0.109 56.215 56.100 0.009 0.000 1.003 122 R CB -0.154 30.151 30.300 0.008 0.000 0.950 122 R HN -0.194 nan 8.270 nan 0.000 0.428 123 R N 6.403 126.914 120.500 0.018 0.000 2.340 123 R HA 0.321 4.661 4.340 -0.000 0.000 0.300 123 R C -2.035 174.291 176.300 0.042 0.000 1.069 123 R CA -1.784 54.329 56.100 0.022 0.000 0.984 123 R CB 0.630 30.942 30.300 0.020 0.000 1.003 123 R HN 0.501 nan 8.270 nan 0.000 0.459 124 P HA -0.075 nan 4.420 nan 0.000 0.266 124 P C -0.937 176.423 177.300 0.101 0.000 1.215 124 P CA 0.096 63.230 63.100 0.056 0.000 0.763 124 P CB 0.706 32.434 31.700 0.047 0.000 0.806 125 Q N 3.654 123.506 119.800 0.087 0.000 2.308 125 Q HA -0.005 4.335 4.340 -0.000 0.000 0.313 125 Q C -0.705 175.383 176.000 0.147 0.000 1.075 125 Q CA 0.249 56.113 55.803 0.103 0.000 0.995 125 Q CB -0.166 28.594 28.738 0.036 0.000 1.107 125 Q HN 0.485 nan 8.270 nan 0.000 0.380 126 F N 1.707 121.656 119.950 -0.002 0.000 2.541 126 F HA 0.592 5.119 4.527 -0.000 0.000 0.331 126 F C 0.118 175.917 175.800 -0.002 0.000 1.057 126 F CA -0.822 57.177 58.000 -0.002 0.000 0.975 126 F CB 0.720 39.719 39.000 -0.002 0.000 1.246 126 F HN 0.550 nan 8.300 nan 0.000 0.484 127 S N 1.553 117.093 115.700 -0.266 0.000 2.611 127 S HA 0.137 4.607 4.470 -0.000 0.000 0.252 127 S C 0.821 175.051 174.600 -0.617 0.000 1.369 127 S CA 0.001 58.012 58.200 -0.315 0.000 0.975 127 S CB 0.459 63.614 63.200 -0.075 0.000 0.937 127 S HN 0.865 nan 8.310 nan 0.000 0.584 128 K N 1.266 121.475 120.400 -0.319 0.000 2.186 128 K HA 0.135 4.455 4.320 -0.000 0.000 0.214 128 K C 0.845 177.326 176.600 -0.199 0.000 0.868 128 K CA 0.849 56.982 56.287 -0.257 0.000 0.986 128 K CB -0.683 31.742 32.500 -0.125 0.000 0.837 128 K HN 0.511 nan 8.250 nan 0.000 0.719 129 R N 0.000 120.464 120.500 -0.060 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.118 56.100 0.030 0.000 0.921 129 R CB 0.000 30.315 30.300 0.025 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535