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 1zva_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALGKLQDVVN QNAQALNTLV KQLSSNFGAI SSVLNDISGG RGGDISGINA DATA SEQUENCE SVVNIQKEID RLNEVAKNLN ESLID 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 1 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.583 177.584 -0.001 0.000 0.000 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.000 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.000 2 L N 1.598 122.820 121.223 -0.001 0.000 2.046 2 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 2 L C 2.249 179.119 176.870 -0.001 0.000 1.077 2 L CA 3.215 58.055 54.840 -0.001 0.000 0.747 2 L CB -0.865 41.194 42.059 -0.001 0.000 0.896 2 L HN 0.572 nan 8.230 nan 0.000 0.432 3 G N -0.741 108.058 108.800 -0.001 0.000 2.433 3 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 3 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 3 G C 1.618 176.518 174.900 -0.001 0.000 1.186 3 G CA 0.635 45.735 45.100 -0.001 0.000 0.779 3 G HN 0.303 nan 8.290 nan 0.000 0.543 4 K N -0.169 120.231 120.400 -0.001 0.000 2.097 4 K HA 0.001 4.320 4.320 -0.000 0.000 0.206 4 K C 2.414 179.013 176.600 -0.001 0.000 1.049 4 K CA 0.704 56.990 56.287 -0.001 0.000 0.933 4 K CB -0.497 32.002 32.500 -0.001 0.000 0.717 4 K HN 0.329 nan 8.250 nan 0.000 0.442 5 L N 1.809 123.031 121.223 -0.001 0.000 2.072 5 L HA -0.137 4.202 4.340 -0.000 0.000 0.205 5 L C 2.270 179.140 176.870 -0.001 0.000 1.079 5 L CA 1.607 56.446 54.840 -0.001 0.000 0.752 5 L CB -0.365 41.694 42.059 -0.001 0.000 0.906 5 L HN 0.137 nan 8.230 nan 0.000 0.436 6 Q N -0.893 118.907 119.800 -0.001 0.000 2.119 6 Q HA -0.245 4.095 4.340 -0.000 0.000 0.201 6 Q C 1.833 177.832 176.000 -0.001 0.000 0.972 6 Q CA 1.689 57.492 55.803 -0.001 0.000 0.847 6 Q CB -0.172 28.565 28.738 -0.001 0.000 0.903 6 Q HN 0.603 nan 8.270 nan 0.000 0.433 7 D N -0.168 120.232 120.400 -0.001 0.000 2.097 7 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 7 D C 1.749 178.049 176.300 -0.001 0.000 0.989 7 D CA 1.051 55.050 54.000 -0.001 0.000 0.827 7 D CB 0.096 40.895 40.800 -0.001 0.000 0.966 7 D HN -0.008 nan 8.370 nan 0.000 0.456 8 V N -0.125 119.789 119.914 -0.001 0.000 2.287 8 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 8 V C 2.612 178.705 176.094 -0.002 0.000 1.053 8 V CA 1.502 63.801 62.300 -0.002 0.000 1.027 8 V CB -0.495 31.327 31.823 -0.002 0.000 0.646 8 V HN 0.176 nan 8.190 nan 0.000 0.447 9 V N 0.513 120.426 119.914 -0.002 0.000 2.295 9 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 9 V C 2.373 178.466 176.094 -0.002 0.000 1.049 9 V CA 2.433 64.732 62.300 -0.002 0.000 1.024 9 V CB -1.000 30.822 31.823 -0.002 0.000 0.648 9 V HN 0.616 nan 8.190 nan 0.000 0.447 10 N N 0.149 118.849 118.700 -0.001 0.000 2.043 10 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 10 N C 1.964 177.474 175.510 -0.001 0.000 1.037 10 N CA 1.862 54.911 53.050 -0.001 0.000 0.851 10 N CB -0.244 38.243 38.487 -0.001 0.000 1.027 10 N HN 0.538 nan 8.380 nan 0.000 0.422 11 Q N -0.427 119.372 119.800 -0.001 0.000 2.079 11 Q HA -0.030 4.310 4.340 -0.000 0.000 0.200 11 Q C 1.482 177.481 176.000 -0.001 0.000 0.974 11 Q CA 0.933 56.735 55.803 -0.001 0.000 0.840 11 Q CB -0.175 28.562 28.738 -0.001 0.000 0.898 11 Q HN 0.529 nan 8.270 nan 0.000 0.430 12 N N 0.411 119.109 118.700 -0.002 0.000 2.300 12 N HA -0.053 4.687 4.740 -0.000 0.000 0.179 12 N C 1.724 177.233 175.510 -0.003 0.000 1.016 12 N CA 0.943 53.991 53.050 -0.002 0.000 0.876 12 N CB 0.012 38.498 38.487 -0.003 0.000 0.979 12 N HN 0.163 nan 8.380 nan 0.000 0.432 13 A N 1.532 124.351 122.820 -0.002 0.000 1.902 13 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 13 A C 2.183 179.766 177.584 -0.001 0.000 1.181 13 A CA 1.223 53.258 52.037 -0.002 0.000 0.623 13 A CB -0.528 18.471 19.000 -0.002 0.000 0.818 13 A HN 0.302 nan 8.150 nan 0.000 0.443 14 Q N -0.763 119.036 119.800 -0.001 0.000 2.050 14 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 14 Q C 2.463 178.463 176.000 -0.000 0.000 0.980 14 Q CA 1.388 57.191 55.803 -0.000 0.000 0.840 14 Q CB -0.377 28.361 28.738 0.000 0.000 0.898 14 Q HN 0.685 nan 8.270 nan 0.000 0.424 15 A N 0.736 123.556 122.820 -0.001 0.000 1.902 15 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 15 A C 2.026 179.609 177.584 -0.001 0.000 1.181 15 A CA 1.152 53.188 52.037 -0.001 0.000 0.623 15 A CB -0.592 18.408 19.000 -0.001 0.000 0.818 15 A HN 0.342 nan 8.150 nan 0.000 0.443 16 L N 0.867 122.089 121.223 -0.002 0.000 2.056 16 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 16 L C 2.131 179.000 176.870 -0.002 0.000 1.078 16 L CA 2.350 57.188 54.840 -0.004 0.000 0.749 16 L CB -0.776 41.280 42.059 -0.005 0.000 0.901 16 L HN 0.598 nan 8.230 nan 0.000 0.433 17 N N -1.532 117.168 118.700 -0.001 0.000 2.166 17 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 17 N C 1.499 177.010 175.510 0.002 0.000 1.019 17 N CA 1.906 54.956 53.050 0.001 0.000 0.856 17 N CB 0.072 38.559 38.487 0.001 0.000 0.993 17 N HN 0.419 nan 8.380 nan 0.000 0.426 18 T N 1.696 116.251 114.554 0.002 0.000 2.737 18 T HA -0.023 4.327 4.350 -0.000 0.000 0.265 18 T C 2.059 176.762 174.700 0.005 0.000 1.038 18 T CA 0.788 62.891 62.100 0.004 0.000 1.144 18 T CB -0.130 68.740 68.868 0.003 0.000 0.866 18 T HN 0.173 nan 8.240 nan 0.000 0.434 19 L N 0.682 121.906 121.223 0.002 0.000 2.093 19 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 19 L C 2.626 179.498 176.870 0.003 0.000 1.085 19 L CA 0.730 55.571 54.840 0.002 0.000 0.755 19 L CB -0.609 41.449 42.059 -0.002 0.000 0.904 19 L HN 0.132 nan 8.230 nan 0.000 0.435 20 V N -0.077 119.837 119.914 0.001 0.000 2.407 20 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 20 V C 2.450 178.551 176.094 0.011 0.000 1.055 20 V CA 1.743 64.043 62.300 0.001 0.000 1.049 20 V CB -0.467 31.355 31.823 -0.002 0.000 0.662 20 V HN 0.417 nan 8.190 nan 0.000 0.455 21 K N -0.378 120.029 120.400 0.012 0.000 2.057 21 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 21 K C 2.282 178.895 176.600 0.023 0.000 1.050 21 K CA 1.475 57.772 56.287 0.017 0.000 0.935 21 K CB -0.207 32.300 32.500 0.013 0.000 0.715 21 K HN 0.540 nan 8.250 nan 0.000 0.439 22 Q N 0.637 120.449 119.800 0.020 0.000 2.084 22 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 22 Q C 2.223 178.247 176.000 0.040 0.000 0.978 22 Q CA 1.070 56.889 55.803 0.026 0.000 0.844 22 Q CB -0.103 28.646 28.738 0.019 0.000 0.898 22 Q HN 0.303 nan 8.270 nan 0.000 0.426 23 L N 0.324 121.568 121.223 0.035 0.000 2.046 23 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 23 L C 2.364 179.291 176.870 0.095 0.000 1.077 23 L CA 1.099 55.968 54.840 0.049 0.000 0.747 23 L CB -0.256 41.807 42.059 0.006 0.000 0.896 23 L HN 0.225 nan 8.230 nan 0.000 0.432 24 S N -0.319 115.424 115.700 0.072 0.000 2.359 24 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 24 S C 2.092 176.749 174.600 0.095 0.000 1.035 24 S CA 1.633 59.888 58.200 0.092 0.000 1.018 24 S CB -0.262 62.971 63.200 0.056 0.000 0.876 24 S HN 0.673 nan 8.310 nan 0.000 0.448 25 S N 2.737 118.476 115.700 0.065 0.000 2.355 25 S HA -0.088 4.382 4.470 -0.000 0.000 0.222 25 S C 1.701 176.332 174.600 0.053 0.000 1.031 25 S CA 1.045 59.273 58.200 0.047 0.000 0.993 25 S CB -0.650 62.568 63.200 0.031 0.000 0.859 25 S HN 0.417 nan 8.310 nan 0.000 0.453 26 N N 0.742 119.486 118.700 0.073 0.000 2.142 26 N HA -0.002 4.738 4.740 -0.000 0.000 0.186 26 N C 1.391 176.961 175.510 0.100 0.000 1.023 26 N CA 1.204 54.299 53.050 0.075 0.000 0.852 26 N CB -0.514 38.023 38.487 0.085 0.000 0.998 26 N HN 0.463 nan 8.380 nan 0.000 0.424 27 F N 1.827 121.777 119.950 -0.000 0.000 2.407 27 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 27 F C 2.227 178.027 175.800 -0.000 0.000 1.097 27 F CA 0.617 58.617 58.000 -0.000 0.000 1.422 27 F CB -0.479 38.522 39.000 -0.000 0.000 1.067 27 F HN -0.042 nan 8.300 nan 0.000 0.539 28 G N -0.247 108.547 108.800 -0.010 0.000 2.418 28 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 28 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 28 G C 1.878 176.696 174.900 -0.137 0.000 1.158 28 G CA 0.786 45.844 45.100 -0.070 0.000 0.771 28 G HN 0.509 nan 8.290 nan 0.000 0.545 29 A N 0.665 123.419 122.820 -0.109 0.000 1.873 29 A HA 0.089 4.409 4.320 -0.000 0.000 0.215 29 A C 2.412 179.894 177.584 -0.170 0.000 1.186 29 A CA 1.254 53.227 52.037 -0.105 0.000 0.616 29 A CB -0.349 18.616 19.000 -0.059 0.000 0.823 29 A HN 0.360 nan 8.150 nan 0.000 0.442 30 I N 0.657 121.074 120.570 -0.255 0.000 2.179 30 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 30 I C 2.933 178.784 176.117 -0.443 0.000 1.088 30 I CA 1.688 62.791 61.300 -0.327 0.000 1.357 30 I CB -0.253 37.544 38.000 -0.339 0.000 1.051 30 I HN 0.516 nan 8.210 nan 0.000 0.409 31 S N -0.730 114.543 115.700 -0.712 0.000 2.399 31 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 31 S C 2.121 176.577 174.600 -0.241 0.000 1.022 31 S CA 1.490 59.379 58.200 -0.519 0.000 0.983 31 S CB -0.528 62.352 63.200 -0.534 0.000 0.803 31 S HN 0.402 nan 8.310 nan 0.000 0.480 32 S N 1.311 116.893 115.700 -0.196 0.000 2.355 32 S HA -0.100 4.369 4.470 -0.000 0.000 0.222 32 S C 2.080 176.624 174.600 -0.093 0.000 1.031 32 S CA 1.510 59.643 58.200 -0.112 0.000 0.993 32 S CB -0.838 62.310 63.200 -0.087 0.000 0.859 32 S HN 0.799 nan 8.310 nan 0.000 0.453 33 V N 0.527 120.380 119.914 -0.102 0.000 2.427 33 V HA -0.035 4.085 4.120 -0.000 0.000 0.248 33 V C 2.223 178.276 176.094 -0.067 0.000 1.051 33 V CA 1.785 64.041 62.300 -0.074 0.000 1.048 33 V CB -1.059 30.724 31.823 -0.067 0.000 0.666 33 V HN 0.508 nan 8.190 nan 0.000 0.456 34 L N 1.104 122.273 121.223 -0.089 0.000 2.093 34 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 34 L C 2.923 179.766 176.870 -0.045 0.000 1.085 34 L CA 2.145 56.948 54.840 -0.062 0.000 0.755 34 L CB -0.956 41.062 42.059 -0.070 0.000 0.904 34 L HN 0.554 nan 8.230 nan 0.000 0.435 35 N N 0.168 118.836 118.700 -0.055 0.000 2.149 35 N HA -0.228 4.512 4.740 -0.000 0.000 0.188 35 N C 1.281 176.774 175.510 -0.027 0.000 1.019 35 N CA 1.721 54.749 53.050 -0.035 0.000 0.857 35 N CB 0.050 38.514 38.487 -0.039 0.000 0.997 35 N HN 0.301 nan 8.380 nan 0.000 0.426 36 D N 0.824 121.205 120.400 -0.032 0.000 2.097 36 D HA -0.036 4.603 4.640 -0.000 0.000 0.197 36 D C 2.128 178.416 176.300 -0.019 0.000 0.984 36 D CA 0.623 54.608 54.000 -0.025 0.000 0.826 36 D CB -0.229 40.555 40.800 -0.027 0.000 0.973 36 D HN 0.379 nan 8.370 nan 0.000 0.460 37 I N 0.716 121.273 120.570 -0.021 0.000 2.179 37 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 37 I C 2.152 178.263 176.117 -0.011 0.000 1.088 37 I CA 0.902 62.193 61.300 -0.015 0.000 1.357 37 I CB -0.132 37.859 38.000 -0.016 0.000 1.051 37 I HN -0.132 nan 8.210 nan 0.000 0.409 38 S N 0.546 116.240 115.700 -0.011 0.000 2.474 38 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 38 S C 1.881 176.477 174.600 -0.006 0.000 0.997 38 S CA 1.046 59.242 58.200 -0.006 0.000 0.949 38 S CB -0.328 62.870 63.200 -0.004 0.000 0.766 38 S HN 0.649 nan 8.310 nan 0.000 0.517 39 G N 0.283 109.078 108.800 -0.008 0.000 2.985 39 G HA2 0.378 4.338 3.960 -0.000 0.000 0.209 39 G HA3 0.378 4.338 3.960 -0.000 0.000 0.209 39 G C 0.995 175.892 174.900 -0.006 0.000 1.165 39 G CA 0.181 45.277 45.100 -0.007 0.000 0.776 39 G HN 0.696 nan 8.290 nan 0.000 0.541 40 G N 0.218 109.014 108.800 -0.006 0.000 2.153 40 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 40 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 40 G C 1.011 175.907 174.900 -0.007 0.000 0.994 40 G CA 0.485 45.582 45.100 -0.006 0.000 0.698 40 G HN 0.566 nan 8.290 nan 0.000 0.521 41 R N 0.082 120.576 120.500 -0.009 0.000 2.388 41 R HA 0.453 4.793 4.340 -0.000 0.000 0.247 41 R C 1.693 177.987 176.300 -0.010 0.000 0.931 41 R CA 0.561 56.656 56.100 -0.009 0.000 1.082 41 R CB 0.161 30.454 30.300 -0.011 0.000 1.135 41 R HN 1.359 nan 8.270 nan 0.000 0.525 42 G N 0.056 108.851 108.800 -0.010 0.000 2.752 42 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.234 42 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.234 42 G C -0.225 174.667 174.900 -0.014 0.000 1.367 42 G CA -0.596 44.498 45.100 -0.011 0.000 0.879 42 G HN 0.474 nan 8.290 nan 0.000 0.563 43 G N -1.019 107.772 108.800 -0.015 0.000 2.759 43 G HA2 0.578 4.538 3.960 -0.000 0.000 0.297 43 G HA3 0.578 4.538 3.960 -0.000 0.000 0.297 43 G C -1.650 173.239 174.900 -0.018 0.000 1.434 43 G CA 0.526 45.614 45.100 -0.020 0.000 0.980 43 G HN 0.842 nan 8.290 nan 0.000 0.531 44 D N 2.043 122.431 120.400 -0.021 0.000 2.365 44 D HA 0.137 4.777 4.640 -0.000 0.000 0.237 44 D C 1.666 177.953 176.300 -0.021 0.000 1.190 44 D CA -0.750 53.239 54.000 -0.019 0.000 0.867 44 D CB 0.815 41.604 40.800 -0.018 0.000 1.050 44 D HN 0.405 nan 8.370 nan 0.000 0.491 45 I N 0.439 120.999 120.570 -0.018 0.000 3.810 45 I HA 0.169 4.339 4.170 -0.000 0.000 0.322 45 I C 0.027 176.135 176.117 -0.015 0.000 1.288 45 I CA -0.521 60.768 61.300 -0.018 0.000 1.143 45 I CB -0.198 37.793 38.000 -0.014 0.000 1.012 45 I HN -0.017 nan 8.210 nan 0.000 0.423 46 S N 2.443 118.134 115.700 -0.014 0.000 2.575 46 S HA 0.250 4.720 4.470 -0.000 0.000 0.295 46 S C 1.441 176.034 174.600 -0.012 0.000 1.267 46 S CA 0.787 58.980 58.200 -0.011 0.000 1.074 46 S CB 0.478 63.672 63.200 -0.011 0.000 0.829 46 S HN 0.879 nan 8.310 nan 0.000 0.497 47 G N 2.597 111.392 108.800 -0.008 0.000 2.205 47 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.261 47 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.261 47 G C 0.721 175.617 174.900 -0.007 0.000 0.980 47 G CA 0.218 45.314 45.100 -0.007 0.000 0.632 47 G HN 0.609 nan 8.290 nan 0.000 0.533 48 I N 1.228 121.792 120.570 -0.010 0.000 2.353 48 I HA -0.063 4.107 4.170 -0.000 0.000 0.248 48 I C 2.469 178.586 176.117 0.000 0.000 1.119 48 I CA 1.562 62.856 61.300 -0.011 0.000 1.417 48 I CB -1.090 36.899 38.000 -0.019 0.000 1.078 48 I HN 0.180 nan 8.210 nan 0.000 0.421 49 N N 1.674 120.375 118.700 0.002 0.000 2.061 49 N HA -0.166 4.574 4.740 -0.000 0.000 0.193 49 N C 1.926 177.442 175.510 0.010 0.000 1.030 49 N CA 1.849 54.903 53.050 0.007 0.000 0.856 49 N CB -0.305 38.185 38.487 0.005 0.000 1.023 49 N HN 0.367 nan 8.380 nan 0.000 0.424 50 A N 0.233 123.058 122.820 0.008 0.000 1.930 50 A HA -0.042 4.277 4.320 -0.000 0.000 0.217 50 A C 2.480 180.073 177.584 0.016 0.000 1.175 50 A CA 1.569 53.612 52.037 0.010 0.000 0.627 50 A CB -0.603 18.401 19.000 0.007 0.000 0.815 50 A HN 0.261 nan 8.150 nan 0.000 0.443 51 S N -0.475 115.235 115.700 0.016 0.000 2.382 51 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 51 S C 1.873 176.499 174.600 0.043 0.000 1.027 51 S CA 1.356 59.573 58.200 0.027 0.000 0.991 51 S CB -0.354 62.858 63.200 0.019 0.000 0.823 51 S HN 0.348 nan 8.310 nan 0.000 0.469 52 V N 1.344 121.281 119.914 0.038 0.000 2.307 52 V HA -0.125 3.995 4.120 -0.000 0.000 0.245 52 V C 2.302 178.418 176.094 0.037 0.000 1.045 52 V CA 1.339 63.667 62.300 0.047 0.000 1.024 52 V CB -0.675 31.170 31.823 0.037 0.000 0.651 52 V HN 0.329 nan 8.190 nan 0.000 0.449 53 V N 0.797 120.726 119.914 0.026 0.000 2.332 53 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 53 V C 2.344 178.452 176.094 0.022 0.000 1.055 53 V CA 2.207 64.519 62.300 0.021 0.000 1.038 53 V CB -0.844 30.988 31.823 0.015 0.000 0.651 53 V HN 0.586 nan 8.190 nan 0.000 0.450 54 N N 0.100 118.815 118.700 0.026 0.000 2.142 54 N HA -0.060 4.680 4.740 -0.000 0.000 0.186 54 N C 1.782 177.310 175.510 0.030 0.000 1.023 54 N CA 1.543 54.608 53.050 0.026 0.000 0.852 54 N CB -0.303 38.201 38.487 0.029 0.000 0.998 54 N HN 0.434 nan 8.380 nan 0.000 0.424 55 I N 1.442 122.039 120.570 0.044 0.000 2.286 55 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 55 I C 2.256 178.387 176.117 0.023 0.000 1.115 55 I CA 0.885 62.212 61.300 0.044 0.000 1.392 55 I CB -0.178 37.870 38.000 0.080 0.000 1.065 55 I HN 0.091 nan 8.210 nan 0.000 0.418 56 Q N 1.092 120.906 119.800 0.023 0.000 2.096 56 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 56 Q C 2.170 178.175 176.000 0.008 0.000 0.982 56 Q CA 1.554 57.365 55.803 0.014 0.000 0.850 56 Q CB -0.331 28.416 28.738 0.015 0.000 0.901 56 Q HN 0.547 nan 8.270 nan 0.000 0.422 57 K N 0.706 121.112 120.400 0.010 0.000 2.097 57 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 57 K C 2.069 178.672 176.600 0.004 0.000 1.050 57 K CA 1.136 57.427 56.287 0.007 0.000 0.938 57 K CB -0.001 32.504 32.500 0.008 0.000 0.718 57 K HN 0.247 nan 8.250 nan 0.000 0.442 58 E N 0.878 121.082 120.200 0.005 0.000 2.106 58 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 58 E C 1.959 178.555 176.600 -0.007 0.000 0.984 58 E CA 0.934 57.335 56.400 0.001 0.000 0.806 58 E CB -0.080 29.623 29.700 0.005 0.000 0.750 58 E HN 0.240 nan 8.360 nan 0.000 0.458 59 I N 1.487 122.052 120.570 -0.010 0.000 2.163 59 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 59 I C 1.753 177.863 176.117 -0.012 0.000 1.085 59 I CA 1.124 62.413 61.300 -0.017 0.000 1.347 59 I CB -0.228 37.761 38.000 -0.019 0.000 1.044 59 I HN 0.065 nan 8.210 nan 0.000 0.408 60 D N 0.631 121.027 120.400 -0.007 0.000 2.144 60 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 60 D C 2.350 178.647 176.300 -0.005 0.000 0.984 60 D CA 1.160 55.157 54.000 -0.005 0.000 0.834 60 D CB -0.203 40.596 40.800 -0.002 0.000 0.955 60 D HN 0.289 nan 8.370 nan 0.000 0.465 61 R N -0.038 120.459 120.500 -0.004 0.000 2.092 61 R HA 0.027 4.366 4.340 -0.000 0.000 0.231 61 R C 2.504 178.800 176.300 -0.006 0.000 1.119 61 R CA 0.435 56.532 56.100 -0.004 0.000 0.970 61 R CB -0.223 30.076 30.300 -0.002 0.000 0.864 61 R HN 0.197 nan 8.270 nan 0.000 0.440 62 L N 0.598 121.816 121.223 -0.009 0.000 2.083 62 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 62 L C 2.177 179.040 176.870 -0.011 0.000 1.083 62 L CA 1.250 56.082 54.840 -0.012 0.000 0.752 62 L CB -0.473 41.575 42.059 -0.018 0.000 0.899 62 L HN 0.218 nan 8.230 nan 0.000 0.433 63 N N -0.207 118.487 118.700 -0.011 0.000 2.166 63 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 63 N C 1.810 177.316 175.510 -0.007 0.000 1.019 63 N CA 1.143 54.187 53.050 -0.010 0.000 0.856 63 N CB 0.097 38.578 38.487 -0.009 0.000 0.993 63 N HN 0.181 nan 8.380 nan 0.000 0.426 64 E N -0.131 120.065 120.200 -0.006 0.000 2.106 64 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 64 E C 2.087 178.684 176.600 -0.005 0.000 0.984 64 E CA 0.555 56.953 56.400 -0.005 0.000 0.806 64 E CB -0.423 29.274 29.700 -0.004 0.000 0.750 64 E HN 0.235 nan 8.360 nan 0.000 0.458 65 V N 1.680 121.591 119.914 -0.006 0.000 2.295 65 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 65 V C 2.456 178.547 176.094 -0.006 0.000 1.049 65 V CA 1.840 64.137 62.300 -0.006 0.000 1.024 65 V CB -0.874 30.945 31.823 -0.006 0.000 0.648 65 V HN 0.245 nan 8.190 nan 0.000 0.447 66 A N -0.288 122.528 122.820 -0.007 0.000 1.908 66 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 66 A C 2.367 179.947 177.584 -0.006 0.000 1.181 66 A CA 2.250 54.282 52.037 -0.008 0.000 0.627 66 A CB -0.509 18.486 19.000 -0.009 0.000 0.818 66 A HN 0.527 nan 8.150 nan 0.000 0.445 67 K N -0.501 119.895 120.400 -0.006 0.000 2.057 67 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 67 K C 1.623 178.220 176.600 -0.004 0.000 1.050 67 K CA 1.553 57.837 56.287 -0.005 0.000 0.935 67 K CB -0.245 32.252 32.500 -0.004 0.000 0.715 67 K HN 0.419 nan 8.250 nan 0.000 0.439 68 N N 1.232 119.930 118.700 -0.004 0.000 2.120 68 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 68 N C 1.956 177.464 175.510 -0.003 0.000 1.024 68 N CA 1.055 54.103 53.050 -0.003 0.000 0.852 68 N CB -0.314 38.172 38.487 -0.003 0.000 1.003 68 N HN 0.188 nan 8.380 nan 0.000 0.424 69 L N 0.682 121.902 121.223 -0.004 0.000 2.017 69 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 69 L C 2.130 178.997 176.870 -0.004 0.000 1.073 69 L CA 1.154 55.992 54.840 -0.004 0.000 0.745 69 L CB -0.498 41.559 42.059 -0.004 0.000 0.894 69 L HN 0.176 nan 8.230 nan 0.000 0.432 70 N N 0.123 118.821 118.700 -0.004 0.000 2.120 70 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 70 N C 1.758 177.266 175.510 -0.003 0.000 1.024 70 N CA 1.351 54.399 53.050 -0.004 0.000 0.852 70 N CB 0.045 38.530 38.487 -0.004 0.000 1.003 70 N HN 0.263 nan 8.380 nan 0.000 0.424 71 E N -0.505 119.693 120.200 -0.003 0.000 2.153 71 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 71 E C 1.866 178.465 176.600 -0.002 0.000 0.988 71 E CA 1.250 57.648 56.400 -0.003 0.000 0.811 71 E CB -0.153 29.546 29.700 -0.002 0.000 0.746 71 E HN 0.569 nan 8.360 nan 0.000 0.466 72 S N 0.689 116.388 115.700 -0.002 0.000 2.419 72 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 72 S C 1.963 176.561 174.600 -0.002 0.000 1.016 72 S CA 0.699 58.898 58.200 -0.002 0.000 0.974 72 S CB -0.296 62.902 63.200 -0.002 0.000 0.786 72 S HN 0.190 nan 8.310 nan 0.000 0.492 73 L N -0.151 121.070 121.223 -0.002 0.000 2.270 73 L HA 0.240 4.580 4.340 -0.000 0.000 0.210 73 L C 2.270 179.139 176.870 -0.002 0.000 1.104 73 L CA 0.598 55.436 54.840 -0.002 0.000 0.804 73 L CB -0.323 41.734 42.059 -0.002 0.000 0.937 73 L HN 0.318 nan 8.230 nan 0.000 0.450 74 I N -1.340 119.228 120.570 -0.002 0.000 2.522 74 I HA 0.050 4.220 4.170 -0.000 0.000 0.240 74 I C 0.486 176.602 176.117 -0.002 0.000 1.078 74 I CA 0.695 61.994 61.300 -0.002 0.000 1.422 74 I CB 0.313 38.312 38.000 -0.002 0.000 1.188 74 I HN 0.140 nan 8.210 nan 0.000 0.442 75 D N 0.000 120.399 120.400 -0.002 0.000 6.856 75 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 75 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 75 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 75 D HN 0.000 nan 8.370 nan 0.000 0.683