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 2uua_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N -1.514 119.057 120.570 0.001 0.000 2.447 4 I HA 0.517 4.687 4.170 -0.000 0.000 0.287 4 I C -0.215 175.902 176.117 0.002 0.000 1.023 4 I CA -0.954 60.346 61.300 0.001 0.000 1.083 4 I CB 2.184 40.184 38.000 0.000 0.000 1.245 4 I HN 0.601 nan 8.210 nan 0.000 0.434 5 R N 7.010 127.511 120.500 0.002 0.000 2.287 5 R HA 0.520 4.860 4.340 -0.000 0.000 0.327 5 R C -1.268 175.033 176.300 0.002 0.000 1.109 5 R CA -0.548 55.553 56.100 0.002 0.000 1.013 5 R CB 0.368 30.669 30.300 0.003 0.000 1.126 5 R HN 0.791 nan 8.270 nan 0.000 0.503 6 I N 0.470 121.041 120.570 0.002 0.000 2.441 6 I HA 0.523 4.693 4.170 -0.000 0.000 0.295 6 I C -0.462 175.657 176.117 0.003 0.000 0.994 6 I CA -0.751 60.549 61.300 0.001 0.000 1.144 6 I CB 1.714 39.714 38.000 -0.000 0.000 1.314 6 I HN 0.250 nan 8.210 nan 0.000 0.445 7 K N 4.937 125.338 120.400 0.002 0.000 2.238 7 K HA 0.832 5.152 4.320 -0.000 0.000 0.239 7 K C -1.483 175.118 176.600 0.001 0.000 0.987 7 K CA -0.884 55.406 56.287 0.004 0.000 0.857 7 K CB 1.802 34.305 32.500 0.005 0.000 1.154 7 K HN 0.656 nan 8.250 nan 0.000 0.439 8 L N 3.074 124.301 121.223 0.007 0.000 2.438 8 L HA 0.529 4.869 4.340 -0.000 0.000 0.270 8 L C -0.988 175.889 176.870 0.011 0.000 0.972 8 L CA -0.847 53.994 54.840 0.003 0.000 0.831 8 L CB 1.960 44.023 42.059 0.006 0.000 1.273 8 L HN 0.660 nan 8.230 nan 0.000 0.405 9 R N 1.963 122.457 120.500 -0.010 0.000 2.510 9 R HA 0.858 5.198 4.340 -0.000 0.000 0.294 9 R C -0.858 175.396 176.300 -0.077 0.000 1.056 9 R CA -0.601 55.495 56.100 -0.007 0.000 0.918 9 R CB 2.093 32.388 30.300 -0.008 0.000 1.187 9 R HN 0.623 nan 8.270 nan 0.000 0.437 10 G N 1.137 109.912 108.800 -0.042 0.000 3.058 10 G HA2 0.449 4.409 3.960 -0.000 0.000 0.282 10 G HA3 0.449 4.409 3.960 -0.000 0.000 0.282 10 G C -0.703 174.200 174.900 0.004 0.000 1.248 10 G CA -0.850 44.143 45.100 -0.178 0.000 0.822 10 G HN 0.471 nan 8.290 nan 0.000 0.579 11 F N -0.769 119.255 119.950 0.125 0.000 2.746 11 F HA 0.319 4.846 4.527 -0.000 0.000 0.313 11 F C 0.410 176.346 175.800 0.227 0.000 1.095 11 F CA -0.358 57.742 58.000 0.167 0.000 1.224 11 F CB 1.407 40.463 39.000 0.093 0.000 1.060 11 F HN 0.121 nan 8.300 nan 0.000 0.584 12 D N 0.619 121.189 120.400 0.283 0.000 2.303 12 D HA 0.042 4.682 4.640 -0.000 0.000 0.236 12 D C 0.938 177.205 176.300 -0.056 0.000 1.068 12 D CA -0.101 53.959 54.000 0.099 0.000 0.830 12 D CB 0.914 41.726 40.800 0.019 0.000 1.109 12 D HN 0.328 nan 8.370 nan 0.000 0.496 13 H N 3.569 122.451 119.070 -0.314 0.000 2.363 13 H HA 0.028 4.584 4.556 -0.000 0.000 0.301 13 H C 0.972 176.185 175.328 -0.192 0.000 1.074 13 H CA 0.593 56.354 56.048 -0.478 0.000 1.354 13 H CB 0.338 29.648 29.762 -0.753 0.000 1.397 13 H HN 0.303 nan 8.280 nan 0.000 0.516 14 K N 0.338 120.267 120.400 -0.785 0.000 2.211 14 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 14 K C 2.017 178.505 176.600 -0.188 0.000 1.050 14 K CA 1.405 57.426 56.287 -0.443 0.000 0.945 14 K CB 0.214 32.441 32.500 -0.455 0.000 0.732 14 K HN 0.300 nan 8.250 nan 0.000 0.451 15 T N 1.482 115.942 114.554 -0.157 0.000 2.809 15 T HA -0.022 4.328 4.350 -0.000 0.000 0.260 15 T C 1.779 176.449 174.700 -0.049 0.000 1.039 15 T CA 0.658 62.710 62.100 -0.081 0.000 1.141 15 T CB -0.019 68.813 68.868 -0.059 0.000 0.869 15 T HN 0.109 nan 8.240 nan 0.000 0.437 16 L N 1.141 122.342 121.223 -0.036 0.000 2.046 16 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 16 L C 2.315 179.183 176.870 -0.003 0.000 1.077 16 L CA 1.278 56.115 54.840 -0.006 0.000 0.747 16 L CB -0.547 41.529 42.059 0.028 0.000 0.896 16 L HN 0.228 nan 8.230 nan 0.000 0.432 17 D N -0.136 120.261 120.400 -0.005 0.000 2.309 17 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 17 D C 1.994 178.291 176.300 -0.005 0.000 0.968 17 D CA 1.215 55.221 54.000 0.009 0.000 0.882 17 D CB 0.184 41.004 40.800 0.034 0.000 0.918 17 D HN 0.361 nan 8.370 nan 0.000 0.503 18 A N 0.493 123.300 122.820 -0.022 0.000 1.861 18 A HA -0.040 4.280 4.320 -0.000 0.000 0.212 18 A C 2.336 179.911 177.584 -0.015 0.000 1.199 18 A CA 0.912 52.935 52.037 -0.022 0.000 0.613 18 A CB -0.390 18.590 19.000 -0.035 0.000 0.846 18 A HN 0.113 nan 8.150 nan 0.000 0.446 19 S N 0.381 116.072 115.700 -0.016 0.000 2.500 19 S HA 0.043 4.513 4.470 -0.000 0.000 0.239 19 S C 1.955 176.552 174.600 -0.006 0.000 0.989 19 S CA 0.885 59.078 58.200 -0.012 0.000 0.951 19 S CB -0.308 62.883 63.200 -0.015 0.000 0.759 19 S HN 0.729 nan 8.310 nan 0.000 0.523 20 A N 1.394 124.212 122.820 -0.002 0.000 1.843 20 A HA -0.024 4.296 4.320 -0.000 0.000 0.213 20 A C 2.042 179.627 177.584 0.001 0.000 1.202 20 A CA 1.014 53.053 52.037 0.003 0.000 0.607 20 A CB -0.704 18.301 19.000 0.009 0.000 0.847 20 A HN 0.350 nan 8.150 nan 0.000 0.445 21 Q N -0.252 119.548 119.800 0.000 0.000 2.508 21 Q HA -0.079 4.261 4.340 -0.000 0.000 0.214 21 Q C 1.802 177.801 176.000 -0.002 0.000 0.979 21 Q CA 1.480 57.283 55.803 -0.000 0.000 0.911 21 Q CB -0.262 28.475 28.738 -0.001 0.000 0.969 21 Q HN 0.721 nan 8.270 nan 0.000 0.504 22 K N -0.496 119.902 120.400 -0.004 0.000 2.098 22 K HA 0.024 4.344 4.320 -0.000 0.000 0.203 22 K C 1.321 177.919 176.600 -0.004 0.000 1.051 22 K CA 0.770 57.054 56.287 -0.005 0.000 0.957 22 K CB 0.107 32.602 32.500 -0.008 0.000 0.738 22 K HN 0.229 nan 8.250 nan 0.000 0.447 23 I N 1.023 121.592 120.570 -0.003 0.000 3.428 23 I HA -0.106 4.064 4.170 -0.000 0.000 0.286 23 I C 1.520 177.636 176.117 -0.000 0.000 1.287 23 I CA 0.123 61.422 61.300 -0.002 0.000 1.396 23 I CB 0.480 38.479 38.000 -0.001 0.000 1.062 23 I HN -0.051 nan 8.210 nan 0.000 0.471 24 V N 0.483 120.397 119.914 0.000 0.000 2.788 24 V HA -0.073 4.047 4.120 -0.000 0.000 0.251 24 V C 2.279 178.373 176.094 0.001 0.000 1.068 24 V CA 1.266 63.566 62.300 0.001 0.000 1.090 24 V CB -0.333 31.492 31.823 0.002 0.000 0.710 24 V HN 0.351 nan 8.190 nan 0.000 0.467 25 E N 1.166 121.366 120.200 -0.000 0.000 2.045 25 E HA 0.090 4.440 4.350 -0.000 0.000 0.190 25 E C 2.091 178.691 176.600 -0.001 0.000 0.968 25 E CA 1.198 57.597 56.400 -0.001 0.000 0.813 25 E CB -0.670 29.029 29.700 -0.001 0.000 0.780 25 E HN 0.440 nan 8.360 nan 0.000 0.455 26 A N 0.744 123.563 122.820 -0.002 0.000 2.207 26 A HA 0.192 4.512 4.320 -0.000 0.000 0.205 26 A C 1.487 179.070 177.584 -0.001 0.000 1.310 26 A CA 1.299 53.335 52.037 -0.002 0.000 0.926 26 A CB -0.552 18.446 19.000 -0.003 0.000 0.778 26 A HN 0.236 nan 8.150 nan 0.000 0.497 27 A N -1.139 121.681 122.820 -0.001 0.000 1.780 27 A HA 0.253 4.573 4.320 -0.000 0.000 0.208 27 A C 1.859 179.443 177.584 0.000 0.000 1.761 27 A CA 0.451 52.488 52.037 -0.000 0.000 1.183 27 A CB -0.073 18.927 19.000 0.000 0.000 1.162 27 A HN 0.349 nan 8.150 nan 0.000 0.472 28 R N 0.955 121.455 120.500 0.000 0.000 2.112 28 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 28 R C 2.291 178.591 176.300 0.000 0.000 1.137 28 R CA 2.190 58.290 56.100 0.001 0.000 0.944 28 R CB -0.397 29.904 30.300 0.001 0.000 0.857 28 R HN 0.661 nan 8.270 nan 0.000 0.435 29 R N 0.144 120.644 120.500 0.000 0.000 2.236 29 R HA 0.030 4.370 4.340 -0.000 0.000 0.208 29 R C 1.072 177.372 176.300 -0.000 0.000 1.036 29 R CA 1.454 57.554 56.100 -0.000 0.000 1.001 29 R CB 0.132 30.431 30.300 -0.000 0.000 0.896 29 R HN 0.155 nan 8.270 nan 0.000 0.464 30 S N -1.038 114.662 115.700 -0.000 0.000 2.754 30 S HA 0.464 4.934 4.470 -0.000 0.000 0.247 30 S C 0.264 174.864 174.600 -0.000 0.000 1.031 30 S CA -0.212 57.988 58.200 -0.000 0.000 1.014 30 S CB 1.304 64.503 63.200 -0.001 0.000 0.918 30 S HN 0.490 nan 8.310 nan 0.000 0.519 31 G N 0.702 109.502 108.800 -0.000 0.000 2.578 31 G HA2 0.653 4.613 3.960 -0.000 0.000 0.302 31 G HA3 0.653 4.613 3.960 -0.000 0.000 0.302 31 G C -0.614 174.287 174.900 0.000 0.000 1.243 31 G CA -0.212 44.888 45.100 0.000 0.000 0.843 31 G HN 0.620 nan 8.290 nan 0.000 0.486 32 A N -0.615 122.206 122.820 0.001 0.000 2.387 32 A HA 0.446 4.766 4.320 -0.000 0.000 0.251 32 A C 1.454 179.039 177.584 0.001 0.000 1.113 32 A CA 0.537 52.575 52.037 0.001 0.000 0.794 32 A CB 0.185 19.186 19.000 0.001 0.000 1.069 32 A HN 0.570 nan 8.150 nan 0.000 0.506 33 Q N -0.786 119.015 119.800 0.001 0.000 2.368 33 Q HA -0.041 4.299 4.340 -0.000 0.000 0.210 33 Q C 0.064 176.065 176.000 0.002 0.000 0.982 33 Q CA 1.172 56.976 55.803 0.002 0.000 0.884 33 Q CB -0.850 27.889 28.738 0.002 0.000 0.933 33 Q HN 0.904 nan 8.270 nan 0.000 0.460 34 V N 0.383 120.298 119.914 0.002 0.000 3.511 34 V HA -0.224 3.896 4.120 -0.000 0.000 0.502 34 V C 0.865 176.961 176.094 0.003 0.000 0.682 34 V CA 0.823 63.125 62.300 0.002 0.000 2.051 34 V CB -1.318 30.506 31.823 0.002 0.000 2.482 34 V HN 0.402 nan 8.190 nan 0.000 0.508 35 S N 3.285 118.987 115.700 0.003 0.000 2.653 35 S HA 0.319 4.789 4.470 -0.000 0.000 0.233 35 S C 1.117 175.720 174.600 0.005 0.000 0.970 35 S CA 1.641 59.844 58.200 0.004 0.000 0.947 35 S CB -0.890 62.313 63.200 0.004 0.000 0.771 35 S HN 2.734 nan 8.310 nan 0.000 0.538 36 G N 1.734 110.537 108.800 0.005 0.000 2.888 36 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.441 36 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.441 36 G C -3.058 171.847 174.900 0.008 0.000 1.461 36 G CA -0.406 44.698 45.100 0.006 0.000 0.897 36 G HN 0.349 nan 8.290 nan 0.000 0.547 37 P HA 0.459 nan 4.420 nan 0.000 0.291 37 P C 0.142 177.451 177.300 0.015 0.000 1.378 37 P CA -0.357 62.751 63.100 0.012 0.000 0.853 37 P CB 0.281 31.989 31.700 0.013 0.000 1.002 38 I N 2.886 123.465 120.570 0.016 0.000 2.359 38 I HA 0.488 4.658 4.170 -0.000 0.000 0.294 38 I C -2.376 173.756 176.117 0.024 0.000 0.987 38 I CA -3.287 58.024 61.300 0.017 0.000 1.225 38 I CB 1.901 39.910 38.000 0.014 0.000 1.366 38 I HN 0.072 nan 8.210 nan 0.000 0.466 39 P HA 0.302 nan 4.420 nan 0.000 0.266 39 P C -0.476 176.846 177.300 0.037 0.000 1.586 39 P CA -0.193 62.930 63.100 0.038 0.000 1.088 39 P CB 0.792 32.515 31.700 0.037 0.000 1.584 40 L N 6.074 127.320 121.223 0.038 0.000 2.456 40 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 40 L C -1.283 175.608 176.870 0.035 0.000 1.189 40 L CA -1.795 53.063 54.840 0.031 0.000 0.846 40 L CB -0.085 41.991 42.059 0.028 0.000 1.111 40 L HN 0.206 nan 8.230 nan 0.000 0.475 41 P HA -0.034 nan 4.420 nan 0.000 0.264 41 P C -0.375 176.931 177.300 0.011 0.000 1.179 41 P CA -0.038 63.071 63.100 0.016 0.000 0.763 41 P CB 0.301 32.005 31.700 0.006 0.000 0.806 42 T N 2.811 117.365 114.554 -0.001 0.000 2.828 42 T HA 0.240 4.590 4.350 -0.000 0.000 0.290 42 T C 0.558 175.225 174.700 -0.054 0.000 1.019 42 T CA -0.299 61.772 62.100 -0.048 0.000 1.031 42 T CB 0.499 69.283 68.868 -0.140 0.000 1.001 42 T HN 0.432 nan 8.240 nan 0.000 0.531 43 R N 1.224 121.684 120.500 -0.067 0.000 2.388 43 R HA 0.518 4.858 4.340 -0.000 0.000 0.314 43 R C -1.630 174.632 176.300 -0.062 0.000 0.959 43 R CA -0.464 55.608 56.100 -0.046 0.000 0.851 43 R CB 0.632 30.924 30.300 -0.014 0.000 1.168 43 R HN 0.418 nan 8.270 nan 0.000 0.472 44 V N 5.069 124.940 119.914 -0.071 0.000 2.465 44 V HA 0.402 4.522 4.120 -0.000 0.000 0.279 44 V C 0.220 176.256 176.094 -0.096 0.000 1.045 44 V CA -0.504 61.749 62.300 -0.080 0.000 0.938 44 V CB 1.355 33.132 31.823 -0.077 0.000 0.986 44 V HN 0.672 nan 8.190 nan 0.000 0.467 45 R N 4.981 125.416 120.500 -0.108 0.000 2.371 45 R HA 0.473 4.813 4.340 -0.000 0.000 0.312 45 R C -0.480 175.626 176.300 -0.324 0.000 0.980 45 R CA -0.641 55.335 56.100 -0.207 0.000 0.867 45 R CB 0.858 31.066 30.300 -0.154 0.000 1.163 45 R HN 0.722 nan 8.270 nan 0.000 0.492 46 R N 3.486 123.750 120.500 -0.393 0.000 2.457 46 R HA 0.344 4.684 4.340 -0.000 0.000 0.284 46 R C -0.909 175.021 176.300 -0.616 0.000 1.024 46 R CA -0.258 55.628 56.100 -0.357 0.000 1.025 46 R CB 1.019 31.153 30.300 -0.277 0.000 1.063 46 R HN 0.340 nan 8.270 nan 0.000 0.493 47 F N -0.010 119.971 119.950 0.052 0.000 2.507 47 F HA 0.291 4.818 4.527 0.000 0.000 0.328 47 F C 0.028 175.913 175.800 0.142 0.000 1.136 47 F CA -0.625 57.446 58.000 0.118 0.000 0.930 47 F CB 2.382 41.508 39.000 0.209 0.000 1.166 47 F HN 0.255 nan 8.300 nan 0.000 0.436 48 T N 3.587 118.290 114.554 0.248 0.000 2.786 48 T HA 0.583 4.933 4.350 -0.000 0.000 0.283 48 T C -1.081 173.713 174.700 0.158 0.000 0.992 48 T CA -0.602 61.652 62.100 0.257 0.000 0.954 48 T CB 1.581 70.614 68.868 0.275 0.000 0.934 48 T HN 0.456 nan 8.240 nan 0.000 0.440 49 V N 4.742 124.704 119.914 0.080 0.000 2.962 49 V HA 0.620 4.740 4.120 -0.000 0.000 0.313 49 V C -0.765 175.335 176.094 0.009 0.000 1.099 49 V CA -1.316 61.030 62.300 0.076 0.000 0.971 49 V CB 1.724 33.636 31.823 0.148 0.000 1.028 49 V HN 0.873 nan 8.190 nan 0.000 0.430 50 I N 6.234 126.820 120.570 0.025 0.000 2.533 50 I HA 0.263 4.433 4.170 -0.000 0.000 0.284 50 I C 1.694 177.822 176.117 0.019 0.000 1.109 50 I CA -0.033 61.273 61.300 0.011 0.000 1.412 50 I CB 0.607 38.622 38.000 0.026 0.000 1.396 50 I HN 0.735 nan 8.210 nan 0.000 0.543 51 R N 4.354 124.850 120.500 -0.007 0.000 2.082 51 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 51 R C 1.159 177.482 176.300 0.038 0.000 1.136 51 R CA 1.247 57.347 56.100 0.000 0.000 0.935 51 R CB -0.507 29.773 30.300 -0.033 0.000 0.842 51 R HN 0.816 nan 8.270 nan 0.000 0.430 52 G N 1.068 109.903 108.800 0.057 0.000 2.539 52 G HA2 0.139 4.099 3.960 -0.000 0.000 0.258 52 G HA3 0.139 4.099 3.960 -0.000 0.000 0.258 52 G C -1.573 173.409 174.900 0.137 0.000 1.202 52 G CA -1.016 44.147 45.100 0.105 0.000 0.851 52 G HN 0.112 nan 8.290 nan 0.000 0.556 53 P HA 0.040 nan 4.420 nan 0.000 0.225 53 P C -0.196 177.253 177.300 0.247 0.000 1.156 53 P CA 0.635 63.830 63.100 0.159 0.000 0.787 53 P CB 0.296 32.072 31.700 0.126 0.000 0.802 54 F N 1.304 121.300 119.950 0.077 0.000 2.561 54 F HA 0.386 4.913 4.527 0.000 0.000 0.313 54 F C 0.700 176.505 175.800 0.008 0.000 1.126 54 F CA -0.992 57.032 58.000 0.039 0.000 0.918 54 F CB 1.473 40.489 39.000 0.027 0.000 1.199 54 F HN -0.103 nan 8.300 nan 0.000 0.444 55 K N 3.991 124.033 120.400 -0.596 0.000 2.235 55 K HA -0.340 3.980 4.320 -0.000 0.000 0.171 55 K C -0.426 176.031 176.600 -0.238 0.000 1.512 55 K CA 1.418 57.363 56.287 -0.571 0.000 0.674 55 K CB -1.224 30.763 32.500 -0.856 0.000 0.602 55 K HN 0.969 nan 8.250 nan 0.000 0.948 56 H N -1.516 117.486 119.070 -0.114 0.000 2.756 56 H HA -0.090 4.466 4.556 -0.000 0.000 0.315 56 H C 0.600 175.893 175.328 -0.060 0.000 1.210 56 H CA 1.245 57.259 56.048 -0.056 0.000 1.150 56 H CB -1.311 28.439 29.762 -0.019 0.000 1.463 56 H HN 0.547 nan 8.280 nan 0.000 0.427 57 K N 1.262 121.651 120.400 -0.019 0.000 2.664 57 K HA -0.053 4.267 4.320 -0.000 0.000 0.193 57 K C 0.633 177.226 176.600 -0.012 0.000 1.028 57 K CA 0.771 57.042 56.287 -0.027 0.000 1.005 57 K CB 0.219 32.683 32.500 -0.060 0.000 0.815 57 K HN 0.401 nan 8.250 nan 0.000 0.496 58 D N -1.422 118.982 120.400 0.007 0.000 2.513 58 D HA 0.082 4.722 4.640 -0.000 0.000 0.222 58 D C 0.522 176.805 176.300 -0.028 0.000 1.210 58 D CA 0.241 54.235 54.000 -0.011 0.000 0.825 58 D CB 0.880 41.678 40.800 -0.004 0.000 1.037 58 D HN 0.276 nan 8.370 nan 0.000 0.506 59 S N 0.142 115.823 115.700 -0.031 0.000 2.432 59 S HA 0.098 4.568 4.470 -0.000 0.000 0.203 59 S C 1.316 175.846 174.600 -0.117 0.000 0.987 59 S CA 0.106 58.268 58.200 -0.065 0.000 0.908 59 S CB 1.168 64.337 63.200 -0.052 0.000 0.883 59 S HN -0.059 nan 8.310 nan 0.000 0.577 60 R N 1.069 121.502 120.500 -0.112 0.000 1.181 60 R HA -0.197 4.143 4.340 -0.000 0.000 0.012 60 R C 0.182 176.316 176.300 -0.278 0.000 0.961 60 R CA 1.960 57.955 56.100 -0.175 0.000 1.988 60 R CB -2.215 27.951 30.300 -0.223 0.000 0.117 60 R HN 0.894 nan 8.270 nan 0.000 0.732 61 E N 1.372 121.347 120.200 -0.374 0.000 7.586 61 E HA -0.225 4.125 4.350 -0.000 0.000 0.459 61 E C -1.215 175.038 176.600 -0.579 0.000 0.356 61 E CA 1.153 57.287 56.400 -0.443 0.000 0.644 61 E CB -0.273 29.197 29.700 -0.383 0.000 0.967 61 E HN 0.580 nan 8.360 nan 0.000 0.271 62 H N 3.136 121.970 119.070 -0.393 0.000 2.463 62 H HA 0.594 5.150 4.556 0.000 0.000 0.332 62 H C -0.445 174.701 175.328 -0.304 0.000 1.127 62 H CA -0.622 55.229 56.048 -0.328 0.000 1.238 62 H CB 0.915 30.606 29.762 -0.118 0.000 1.478 62 H HN 0.259 nan 8.280 nan 0.000 0.499 63 F N 1.563 121.660 119.950 0.246 0.000 2.529 63 F HA 0.263 4.790 4.527 -0.000 0.000 0.320 63 F C -0.163 175.766 175.800 0.215 0.000 1.118 63 F CA -0.918 57.199 58.000 0.195 0.000 0.915 63 F CB 2.004 41.120 39.000 0.194 0.000 1.161 63 F HN 0.592 nan 8.300 nan 0.000 0.445 64 E N 2.327 122.733 120.200 0.343 0.000 2.336 64 E HA 0.713 5.063 4.350 -0.000 0.000 0.267 64 E C -1.991 174.695 176.600 0.144 0.000 0.906 64 E CA -1.242 55.273 56.400 0.192 0.000 0.781 64 E CB 3.093 32.836 29.700 0.072 0.000 1.261 64 E HN 0.449 nan 8.360 nan 0.000 0.436 65 L N 1.714 122.980 121.223 0.072 0.000 2.427 65 L HA 0.395 4.735 4.340 -0.000 0.000 0.264 65 L C -1.264 175.538 176.870 -0.113 0.000 0.989 65 L CA -0.444 54.344 54.840 -0.088 0.000 0.865 65 L CB 1.209 43.223 42.059 -0.074 0.000 1.209 65 L HN 0.557 nan 8.230 nan 0.000 0.430 66 R N 3.162 123.600 120.500 -0.104 0.000 2.207 66 R HA 0.462 4.802 4.340 -0.000 0.000 0.334 66 R C -0.458 175.827 176.300 -0.026 0.000 1.013 66 R CA -0.495 55.535 56.100 -0.117 0.000 0.858 66 R CB 0.708 30.893 30.300 -0.191 0.000 1.094 66 R HN 0.481 nan 8.270 nan 0.000 0.457 67 T N 4.428 119.000 114.554 0.029 0.000 2.875 67 T HA 0.113 4.463 4.350 -0.000 0.000 0.307 67 T C 0.070 174.775 174.700 0.007 0.000 1.013 67 T CA -0.387 61.825 62.100 0.188 0.000 0.970 67 T CB -0.233 68.756 68.868 0.201 0.000 0.986 67 T HN 0.322 nan 8.240 nan 0.000 0.536 68 H N 3.261 122.427 119.070 0.161 0.000 2.690 68 H HA 0.239 4.795 4.556 -0.000 0.000 0.365 68 H C 0.285 175.655 175.328 0.070 0.000 1.142 68 H CA -0.001 56.111 56.048 0.106 0.000 1.417 68 H CB 0.728 30.565 29.762 0.125 0.000 1.446 68 H HN 0.427 nan 8.280 nan 0.000 0.599 69 N N 2.264 121.064 118.700 0.166 0.000 2.296 69 N HA 0.249 4.989 4.740 -0.000 0.000 0.294 69 N C -0.388 175.170 175.510 0.081 0.000 1.033 69 N CA -0.699 52.409 53.050 0.096 0.000 0.839 69 N CB 2.170 40.692 38.487 0.059 0.000 1.395 69 N HN 0.350 nan 8.380 nan 0.000 0.479 70 R N 1.369 121.904 120.500 0.058 0.000 2.670 70 R HA 0.541 4.881 4.340 -0.000 0.000 0.289 70 R C -0.893 175.423 176.300 0.027 0.000 0.965 70 R CA -0.766 55.359 56.100 0.042 0.000 0.899 70 R CB 1.946 32.267 30.300 0.036 0.000 1.173 70 R HN 0.426 nan 8.270 nan 0.000 0.456 71 L N 2.665 123.902 121.223 0.023 0.000 2.436 71 L HA 0.605 4.945 4.340 -0.000 0.000 0.268 71 L C -1.417 175.461 176.870 0.013 0.000 0.974 71 L CA -0.754 54.096 54.840 0.016 0.000 0.826 71 L CB 2.249 44.317 42.059 0.016 0.000 1.291 71 L HN 0.311 nan 8.230 nan 0.000 0.406 72 V N 3.558 123.477 119.914 0.009 0.000 2.851 72 V HA 0.553 4.673 4.120 -0.000 0.000 0.307 72 V C -1.377 174.720 176.094 0.005 0.000 1.129 72 V CA -0.787 61.518 62.300 0.007 0.000 0.932 72 V CB 2.637 34.464 31.823 0.006 0.000 1.024 72 V HN 0.673 nan 8.190 nan 0.000 0.426 73 D N 3.578 123.981 120.400 0.005 0.000 2.696 73 D HA 0.516 5.156 4.640 -0.000 0.000 0.251 73 D C -0.579 175.723 176.300 0.003 0.000 1.188 73 D CA -0.153 53.849 54.000 0.004 0.000 0.876 73 D CB 2.469 43.271 40.800 0.004 0.000 1.334 73 D HN 0.370 nan 8.370 nan 0.000 0.540 74 I N 3.282 123.853 120.570 0.002 0.000 2.291 74 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 74 I C 1.322 177.439 176.117 0.001 0.000 1.064 74 I CA -0.687 60.614 61.300 0.002 0.000 1.269 74 I CB 0.574 38.574 38.000 0.001 0.000 1.418 74 I HN 0.319 nan 8.210 nan 0.000 0.485 75 I N 3.995 124.566 120.570 0.002 0.000 2.933 75 I HA 0.170 4.340 4.170 -0.000 0.000 0.308 75 I C -0.402 175.716 176.117 0.001 0.000 1.122 75 I CA 0.546 61.847 61.300 0.002 0.000 2.449 75 I CB -1.002 36.999 38.000 0.002 0.000 1.646 75 I HN 0.598 nan 8.210 nan 0.000 1.133 76 N N 3.728 122.429 118.700 0.001 0.000 7.610 76 N HA 0.008 4.748 4.740 -0.000 0.000 0.080 76 N C -2.683 172.827 175.510 0.000 0.000 0.871 76 N CA -0.575 52.475 53.050 0.001 0.000 1.298 76 N CB 0.881 39.369 38.487 0.001 0.000 1.206 76 N HN 0.122 nan 8.380 nan 0.000 1.331 77 P HA -0.058 nan 4.420 nan 0.000 0.301 77 P C -0.357 176.943 177.300 -0.000 0.000 1.560 77 P CA 0.033 63.133 63.100 -0.000 0.000 0.784 77 P CB -0.484 31.216 31.700 -0.000 0.000 1.715 78 N N 1.619 120.319 118.700 -0.000 0.000 2.052 78 N HA -0.133 4.607 4.740 -0.000 0.000 0.283 78 N C 1.327 176.836 175.510 -0.001 0.000 1.272 78 N CA 0.681 53.731 53.050 -0.000 0.000 0.810 78 N CB 0.526 39.013 38.487 -0.000 0.000 1.042 78 N HN 0.339 nan 8.380 nan 0.000 0.483 79 R N 1.986 122.486 120.500 -0.001 0.000 2.276 79 R HA -0.020 4.320 4.340 -0.000 0.000 0.196 79 R C 1.424 177.723 176.300 -0.001 0.000 0.961 79 R CA 0.356 56.456 56.100 -0.001 0.000 1.024 79 R CB 0.177 30.477 30.300 -0.001 0.000 0.940 79 R HN 0.353 nan 8.270 nan 0.000 0.480 80 K N 0.500 120.900 120.400 -0.001 0.000 2.356 80 K HA 0.072 4.392 4.320 -0.000 0.000 0.195 80 K C 1.344 177.943 176.600 -0.001 0.000 1.037 80 K CA 1.124 57.411 56.287 -0.001 0.000 1.014 80 K CB 0.295 32.794 32.500 -0.001 0.000 0.815 80 K HN -0.100 nan 8.250 nan 0.000 0.507 81 T N 0.866 115.420 114.554 -0.001 0.000 2.852 81 T HA 0.097 4.447 4.350 -0.000 0.000 0.256 81 T C 1.608 176.307 174.700 -0.001 0.000 1.038 81 T CA 0.963 63.062 62.100 -0.001 0.000 1.141 81 T CB -0.144 68.723 68.868 -0.001 0.000 0.869 81 T HN 0.095 nan 8.240 nan 0.000 0.439 82 I N 1.408 121.977 120.570 -0.001 0.000 2.597 82 I HA -0.218 3.951 4.170 -0.000 0.000 0.262 82 I C 2.211 178.326 176.117 -0.002 0.000 1.194 82 I CA 0.972 62.271 61.300 -0.002 0.000 1.437 82 I CB -0.490 37.509 38.000 -0.002 0.000 1.096 82 I HN 0.255 nan 8.210 nan 0.000 0.451 83 E N 1.136 121.335 120.200 -0.002 0.000 1.977 83 E HA -0.225 4.125 4.350 -0.000 0.000 0.201 83 E C 2.055 178.653 176.600 -0.002 0.000 0.976 83 E CA 1.279 57.677 56.400 -0.002 0.000 0.868 83 E CB -0.428 29.271 29.700 -0.002 0.000 0.816 83 E HN 0.390 nan 8.360 nan 0.000 0.522 84 Q N 0.181 119.980 119.800 -0.002 0.000 2.118 84 Q HA -0.235 4.105 4.340 -0.000 0.000 0.211 84 Q C 2.232 178.230 176.000 -0.003 0.000 0.998 84 Q CA 1.491 57.293 55.803 -0.003 0.000 0.872 84 Q CB -0.491 28.246 28.738 -0.002 0.000 0.925 84 Q HN 0.221 nan 8.270 nan 0.000 0.414 85 L N -0.624 120.597 121.223 -0.003 0.000 1.863 85 L HA -0.229 4.111 4.340 -0.000 0.000 0.225 85 L C 2.101 178.968 176.870 -0.004 0.000 1.098 85 L CA 0.700 55.538 54.840 -0.004 0.000 0.814 85 L CB -0.626 41.431 42.059 -0.003 0.000 0.888 85 L HN 0.282 nan 8.230 nan 0.000 0.431 86 M N -0.523 119.075 119.600 -0.004 0.000 2.549 86 M HA -0.351 4.129 4.480 -0.000 0.000 0.280 86 M C 0.697 176.994 176.300 -0.005 0.000 0.496 86 M CA 2.610 57.907 55.300 -0.004 0.000 0.795 86 M CB -1.519 31.079 32.600 -0.004 0.000 1.772 86 M HN 0.424 nan 8.290 nan 0.000 0.454 87 T N 0.404 114.955 114.554 -0.005 0.000 3.504 87 T HA 0.579 4.929 4.350 -0.000 0.000 0.286 87 T C 0.075 174.771 174.700 -0.006 0.000 1.530 87 T CA -0.325 61.771 62.100 -0.006 0.000 1.652 87 T CB 0.032 68.897 68.868 -0.005 0.000 0.895 87 T HN 0.397 nan 8.240 nan 0.000 0.674 88 L N 1.881 123.100 121.223 -0.006 0.000 3.431 88 L HA 0.236 4.576 4.340 -0.000 0.000 0.316 88 L C 0.270 177.135 176.870 -0.008 0.000 1.305 88 L CA -0.538 54.298 54.840 -0.007 0.000 0.995 88 L CB 0.458 42.514 42.059 -0.006 0.000 1.411 88 L HN 0.519 nan 8.230 nan 0.000 0.610 89 D N 0.552 120.947 120.400 -0.009 0.000 2.414 89 D HA 0.116 4.756 4.640 -0.000 0.000 0.242 89 D C 0.588 176.881 176.300 -0.012 0.000 1.129 89 D CA 0.027 54.020 54.000 -0.011 0.000 0.885 89 D CB 2.468 43.261 40.800 -0.012 0.000 1.198 89 D HN 0.164 nan 8.370 nan 0.000 0.437 90 L N -0.248 120.967 121.223 -0.013 0.000 3.406 90 L HA 0.134 4.474 4.340 -0.000 0.000 0.309 90 L C -1.747 175.112 176.870 -0.017 0.000 1.159 90 L CA -0.664 54.168 54.840 -0.014 0.000 1.122 90 L CB 0.098 42.149 42.059 -0.013 0.000 1.633 90 L HN 0.359 nan 8.230 nan 0.000 0.607 91 P HA 0.154 nan 4.420 nan 0.000 0.271 91 P C -0.057 177.228 177.300 -0.025 0.000 1.216 91 P CA 0.255 63.341 63.100 -0.024 0.000 0.776 91 P CB 1.893 33.577 31.700 -0.026 0.000 0.881 92 T N 0.308 114.846 114.554 -0.026 0.000 3.042 92 T HA 0.133 4.483 4.350 -0.000 0.000 0.245 92 T C 1.325 176.003 174.700 -0.036 0.000 1.029 92 T CA 0.854 62.939 62.100 -0.026 0.000 1.120 92 T CB -0.128 68.730 68.868 -0.017 0.000 0.917 92 T HN 0.618 nan 8.240 nan 0.000 0.467 93 G N 1.487 110.264 108.800 -0.040 0.000 4.420 93 G HA2 0.499 4.459 3.960 -0.000 0.000 0.299 93 G HA3 0.499 4.459 3.960 -0.000 0.000 0.299 93 G C -0.653 174.190 174.900 -0.094 0.000 1.343 93 G CA -0.159 44.903 45.100 -0.064 0.000 1.272 93 G HN 0.300 nan 8.290 nan 0.000 0.610 94 V N 0.479 120.340 119.914 -0.087 0.000 2.555 94 V HA 0.228 4.348 4.120 -0.000 0.000 0.283 94 V C -0.148 175.900 176.094 -0.077 0.000 1.020 94 V CA -1.059 61.192 62.300 -0.081 0.000 0.883 94 V CB 1.661 33.456 31.823 -0.047 0.000 1.030 94 V HN 0.561 nan 8.190 nan 0.000 0.448 95 E N 4.272 124.414 120.200 -0.097 0.000 2.374 95 E HA 0.572 4.922 4.350 -0.000 0.000 0.260 95 E C -1.089 175.483 176.600 -0.047 0.000 1.101 95 E CA -0.303 56.053 56.400 -0.073 0.000 0.907 95 E CB 1.126 30.774 29.700 -0.086 0.000 1.014 95 E HN 0.606 nan 8.360 nan 0.000 0.427 96 I N 2.316 122.866 120.570 -0.034 0.000 2.647 96 I HA 0.297 4.467 4.170 -0.000 0.000 0.295 96 I C -0.448 175.659 176.117 -0.016 0.000 1.078 96 I CA -0.888 60.399 61.300 -0.022 0.000 1.048 96 I CB 2.012 40.001 38.000 -0.018 0.000 1.239 96 I HN 0.380 nan 8.210 nan 0.000 0.421 97 E N 5.733 125.926 120.200 -0.011 0.000 2.227 97 E HA 0.647 4.997 4.350 -0.000 0.000 0.268 97 E C -1.031 175.566 176.600 -0.005 0.000 0.907 97 E CA -0.629 55.767 56.400 -0.007 0.000 0.786 97 E CB 3.072 32.769 29.700 -0.004 0.000 1.191 97 E HN 0.510 nan 8.360 nan 0.000 0.411 98 I N -0.897 119.670 120.570 -0.004 0.000 2.608 98 I HA 0.686 4.856 4.170 -0.000 0.000 0.295 98 I C -0.281 175.835 176.117 -0.001 0.000 1.049 98 I CA -0.888 60.411 61.300 -0.003 0.000 1.063 98 I CB 2.161 40.159 38.000 -0.003 0.000 1.248 98 I HN 0.065 nan 8.210 nan 0.000 0.424 99 K N 2.513 122.913 120.400 -0.001 0.000 2.809 99 K HA 0.769 5.089 4.320 -0.000 0.000 0.293 99 K C -1.203 175.397 176.600 0.000 0.000 1.061 99 K CA 0.095 56.382 56.287 -0.000 0.000 0.837 99 K CB 1.819 34.320 32.500 0.001 0.000 1.524 99 K HN 1.103 nan 8.250 nan 0.000 0.370 100 T N -0.894 113.660 114.554 0.000 0.000 2.716 100 T HA 0.947 5.297 4.350 -0.000 0.000 0.286 100 T C -0.215 174.485 174.700 0.001 0.000 1.052 100 T CA 0.042 62.143 62.100 0.001 0.000 1.024 100 T CB 0.929 69.797 68.868 0.000 0.000 1.349 100 T HN 1.007 nan 8.240 nan 0.000 0.525 101 V N 0.000 119.915 119.914 0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556