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 1pzi_1_G DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.341 nan 4.420 nan 0.000 0.268 2 P C 0.036 177.342 177.300 0.011 0.000 1.208 2 P CA 0.033 63.142 63.100 0.015 0.000 0.777 2 P CB 0.440 32.156 31.700 0.027 0.000 0.875 3 Q N -0.697 119.106 119.800 0.005 0.000 2.280 3 Q HA 0.121 4.458 4.340 -0.005 0.000 0.228 3 Q C 0.344 176.344 176.000 -0.001 0.000 0.857 3 Q CA 0.364 56.169 55.803 0.002 0.000 0.939 3 Q CB 0.669 29.407 28.738 0.000 0.000 1.114 3 Q HN 0.706 nan 8.270 nan 0.000 0.514 4 T N -3.498 111.055 114.554 -0.002 0.000 2.865 4 T HA 0.397 4.744 4.350 -0.005 0.000 0.294 4 T C 0.654 175.349 174.700 -0.008 0.000 1.119 4 T CA -0.809 61.287 62.100 -0.007 0.000 1.007 4 T CB 1.287 70.148 68.868 -0.011 0.000 1.225 4 T HN 0.056 nan 8.240 nan 0.000 0.515 5 I N 0.614 121.173 120.570 -0.018 0.000 2.286 5 I HA -0.130 4.037 4.170 -0.005 0.000 0.248 5 I C 2.156 178.256 176.117 -0.028 0.000 1.115 5 I CA 1.637 62.920 61.300 -0.029 0.000 1.392 5 I CB -0.218 37.755 38.000 -0.046 0.000 1.065 5 I HN 0.863 nan 8.210 nan 0.000 0.418 6 T N 0.096 114.634 114.554 -0.026 0.000 2.821 6 T HA -0.211 4.136 4.350 -0.005 0.000 0.267 6 T C 1.752 176.446 174.700 -0.009 0.000 1.046 6 T CA 1.474 63.559 62.100 -0.024 0.000 1.139 6 T CB -0.225 68.628 68.868 -0.026 0.000 0.871 6 T HN 0.462 nan 8.240 nan 0.000 0.454 7 E N 0.577 120.775 120.200 -0.004 0.000 2.077 7 E HA -0.101 4.246 4.350 -0.005 0.000 0.193 7 E C 2.181 178.794 176.600 0.021 0.000 0.989 7 E CA 0.797 57.198 56.400 0.003 0.000 0.800 7 E CB -0.158 29.543 29.700 0.001 0.000 0.746 7 E HN 0.412 nan 8.360 nan 0.000 0.452 8 L N 0.190 121.434 121.223 0.034 0.000 2.027 8 L HA -0.171 4.166 4.340 -0.005 0.000 0.206 8 L C 2.644 179.607 176.870 0.155 0.000 1.074 8 L CA 1.285 56.178 54.840 0.088 0.000 0.745 8 L CB -0.337 41.763 42.059 0.068 0.000 0.898 8 L HN 0.292 nan 8.230 nan 0.000 0.433 9 c N -0.521 118.118 118.600 0.065 0.000 2.413 9 c HA -0.149 4.418 4.570 -0.005 0.000 0.277 9 c C 2.932 177.084 174.090 0.103 0.000 1.265 9 c CA 1.525 57.881 56.329 0.045 0.000 1.752 9 c CB -0.855 41.627 42.510 -0.046 0.000 1.998 9 c HN 0.648 nan 8.230 nan 0.000 0.489 10 S N -0.002 115.732 115.700 0.057 0.000 2.522 10 S HA -0.059 4.408 4.470 -0.005 0.000 0.227 10 S C 1.413 176.020 174.600 0.011 0.000 0.986 10 S CA 0.539 58.758 58.200 0.032 0.000 0.929 10 S CB -0.354 62.850 63.200 0.006 0.000 0.769 10 S HN 0.709 nan 8.310 nan 0.000 0.529 11 E N -0.137 120.055 120.200 -0.013 0.000 2.478 11 E HA -0.007 4.340 4.350 -0.005 0.000 0.198 11 E C -0.699 175.676 176.600 -0.375 0.000 1.046 11 E CA 0.576 56.845 56.400 -0.219 0.000 0.870 11 E CB 0.155 29.647 29.700 -0.347 0.000 0.818 11 E HN 0.538 nan 8.360 nan 0.000 0.527 12 Y N -0.205 120.122 120.300 0.045 0.000 2.485 12 Y HA 0.373 4.920 4.550 -0.005 0.000 0.345 12 Y C 0.423 176.386 175.900 0.106 0.000 0.998 12 Y CA -1.103 57.060 58.100 0.105 0.000 1.059 12 Y CB 1.228 39.780 38.460 0.153 0.000 1.234 12 Y HN -0.297 nan 8.280 nan 0.000 0.461 13 R N 0.719 121.398 120.500 0.300 0.000 2.560 13 R HA 0.216 4.553 4.340 -0.005 0.000 0.270 13 R C -0.205 176.275 176.300 0.300 0.000 1.074 13 R CA -0.307 55.927 56.100 0.223 0.000 1.140 13 R CB 0.115 30.515 30.300 0.165 0.000 1.073 13 R HN 0.883 nan 8.270 nan 0.000 0.527 14 N N -0.947 117.885 118.700 0.220 0.000 2.754 14 N HA -0.198 4.539 4.740 -0.005 0.000 0.248 14 N C -1.095 174.576 175.510 0.269 0.000 1.093 14 N CA 1.168 54.365 53.050 0.246 0.000 0.699 14 N CB -0.905 37.750 38.487 0.280 0.000 1.016 14 N HN 0.751 nan 8.380 nan 0.000 0.552 15 T N -2.495 112.146 114.554 0.146 0.000 2.916 15 T HA 0.693 5.040 4.350 -0.005 0.000 0.292 15 T C -0.664 174.049 174.700 0.022 0.000 1.064 15 T CA -0.881 61.232 62.100 0.023 0.000 1.011 15 T CB 2.839 71.643 68.868 -0.107 0.000 1.152 15 T HN 0.274 nan 8.240 nan 0.000 0.510 16 Q N 0.621 120.422 119.800 0.000 0.000 2.534 16 Q HA 0.548 4.885 4.340 -0.005 0.000 0.290 16 Q C -1.727 174.250 176.000 -0.037 0.000 0.991 16 Q CA -1.233 54.553 55.803 -0.030 0.000 0.783 16 Q CB 1.560 30.263 28.738 -0.058 0.000 1.470 16 Q HN 0.553 nan 8.270 nan 0.000 0.406 17 I N 2.229 122.747 120.570 -0.086 0.000 2.315 17 I HA 0.312 4.479 4.170 -0.005 0.000 0.291 17 I C -0.898 175.145 176.117 -0.123 0.000 1.006 17 I CA -0.576 60.681 61.300 -0.072 0.000 1.265 17 I CB 0.414 38.369 38.000 -0.076 0.000 1.387 17 I HN 0.640 nan 8.210 nan 0.000 0.475 18 Y N 4.097 124.344 120.300 -0.087 0.000 2.326 18 Y HA 0.204 4.751 4.550 -0.004 0.000 0.337 18 Y C 0.945 176.771 175.900 -0.124 0.000 1.023 18 Y CA -0.242 57.817 58.100 -0.069 0.000 1.143 18 Y CB 1.342 39.785 38.460 -0.029 0.000 1.183 18 Y HN 0.409 nan 8.280 nan 0.000 0.485 19 T N 5.691 120.252 114.554 0.012 0.000 2.723 19 T HA 0.179 4.526 4.350 -0.005 0.000 0.297 19 T C 1.155 175.823 174.700 -0.054 0.000 0.925 19 T CA -0.239 61.840 62.100 -0.035 0.000 1.030 19 T CB 0.294 69.138 68.868 -0.039 0.000 0.905 19 T HN 0.474 nan 8.240 nan 0.000 0.502 20 I N 2.498 122.983 120.570 -0.141 0.000 2.364 20 I HA 0.071 4.238 4.170 -0.005 0.000 0.241 20 I C 1.465 177.478 176.117 -0.172 0.000 1.082 20 I CA 0.512 61.646 61.300 -0.276 0.000 1.401 20 I CB -1.182 36.494 38.000 -0.540 0.000 1.126 20 I HN 0.628 nan 8.210 nan 0.000 0.429 21 N N 2.345 120.977 118.700 -0.112 0.000 2.714 21 N HA -0.222 4.515 4.740 -0.005 0.000 0.252 21 N C -0.745 174.751 175.510 -0.024 0.000 1.014 21 N CA 0.876 53.895 53.050 -0.051 0.000 0.735 21 N CB -0.790 37.677 38.487 -0.034 0.000 0.924 21 N HN 0.563 nan 8.380 nan 0.000 0.540 22 D N -1.108 119.286 120.400 -0.009 0.000 2.683 22 D HA 0.265 4.902 4.640 -0.005 0.000 0.246 22 D C -0.959 175.458 176.300 0.195 0.000 1.238 22 D CA -0.580 53.468 54.000 0.081 0.000 0.759 22 D CB 0.792 41.652 40.800 0.099 0.000 1.349 22 D HN 0.324 nan 8.370 nan 0.000 0.426 23 K N 1.075 121.598 120.400 0.205 0.000 2.107 23 K HA 0.535 4.852 4.320 -0.005 0.000 0.251 23 K C 0.135 176.924 176.600 0.315 0.000 1.012 23 K CA -0.664 55.750 56.287 0.212 0.000 0.920 23 K CB 0.943 33.492 32.500 0.081 0.000 1.033 23 K HN 0.365 nan 8.250 nan 0.000 0.478 24 I N 2.410 123.097 120.570 0.195 0.000 2.588 24 I HA -0.087 4.080 4.170 -0.005 0.000 0.283 24 I C 1.194 177.360 176.117 0.081 0.000 1.119 24 I CA -0.340 60.939 61.300 -0.035 0.000 1.419 24 I CB 0.818 38.844 38.000 0.042 0.000 1.394 24 I HN 0.660 nan 8.210 nan 0.000 0.562 25 L N 5.887 127.085 121.223 -0.042 0.000 2.145 25 L HA 0.119 4.456 4.340 -0.005 0.000 0.201 25 L C 0.891 177.847 176.870 0.143 0.000 1.075 25 L CA 1.253 56.138 54.840 0.076 0.000 0.773 25 L CB 0.006 42.089 42.059 0.039 0.000 0.936 25 L HN 0.746 nan 8.230 nan 0.000 0.451 26 S N -1.967 113.729 115.700 -0.005 0.000 2.569 26 S HA 0.485 4.952 4.470 -0.005 0.000 0.280 26 S C -1.238 173.225 174.600 -0.229 0.000 1.111 26 S CA -0.590 57.557 58.200 -0.089 0.000 0.887 26 S CB 1.391 64.541 63.200 -0.084 0.000 1.095 26 S HN 0.206 nan 8.310 nan 0.000 0.476 27 Y N 1.076 121.035 120.300 -0.568 0.000 2.361 27 Y HA 0.655 5.203 4.550 -0.003 0.000 0.337 27 Y C -1.033 174.669 175.900 -0.330 0.000 0.965 27 Y CA -0.182 57.613 58.100 -0.510 0.000 1.091 27 Y CB 2.105 40.073 38.460 -0.820 0.000 1.182 27 Y HN 0.852 nan 8.280 nan 0.000 0.450 28 T N 6.442 120.530 114.554 -0.777 0.000 2.848 28 T HA 0.330 4.678 4.350 -0.005 0.000 0.285 28 T C -1.561 172.706 174.700 -0.721 0.000 0.995 28 T CA -0.778 60.986 62.100 -0.560 0.000 0.970 28 T CB 1.437 70.121 68.868 -0.307 0.000 0.976 28 T HN 0.697 nan 8.240 nan 0.000 0.441 29 E N 1.681 121.604 120.200 -0.462 0.000 2.275 29 E HA 0.550 4.897 4.350 -0.005 0.000 0.270 29 E C -1.441 175.078 176.600 -0.135 0.000 0.882 29 E CA -0.568 55.651 56.400 -0.301 0.000 0.758 29 E CB 1.583 31.199 29.700 -0.140 0.000 1.195 29 E HN 0.534 nan 8.360 nan 0.000 0.419 30 S N 4.256 119.896 115.700 -0.101 0.000 2.532 30 S HA 0.374 4.841 4.470 -0.005 0.000 0.299 30 S C 0.162 174.740 174.600 -0.037 0.000 1.105 30 S CA -0.670 57.493 58.200 -0.062 0.000 1.018 30 S CB 0.870 64.032 63.200 -0.064 0.000 1.021 30 S HN 0.657 nan 8.310 nan 0.000 0.483 31 M N 3.656 123.242 119.600 -0.024 0.000 2.475 31 M HA 0.582 5.059 4.480 -0.005 0.000 0.283 31 M C 0.412 176.704 176.300 -0.014 0.000 1.165 31 M CA -0.590 54.701 55.300 -0.015 0.000 0.976 31 M CB 0.202 32.798 32.600 -0.007 0.000 1.428 31 M HN 0.488 nan 8.290 nan 0.000 0.495 32 A N 1.634 124.442 122.820 -0.019 0.000 2.477 32 A HA 0.569 4.886 4.320 -0.005 0.000 0.246 32 A C 0.881 178.456 177.584 -0.014 0.000 1.078 32 A CA 0.026 52.053 52.037 -0.016 0.000 0.770 32 A CB -0.239 18.749 19.000 -0.020 0.000 1.011 32 A HN 0.634 nan 8.150 nan 0.000 0.494 33 G N 1.422 110.216 108.800 -0.011 0.000 2.225 33 G HA2 0.337 4.294 3.960 -0.005 0.000 0.245 33 G HA3 0.337 4.294 3.960 -0.005 0.000 0.245 33 G C 0.622 175.516 174.900 -0.009 0.000 1.249 33 G CA 0.393 45.487 45.100 -0.009 0.000 0.919 33 G HN 0.990 nan 8.290 nan 0.000 0.486 34 K N 0.714 121.110 120.400 -0.007 0.000 3.547 34 K HA -0.155 4.162 4.320 -0.005 0.000 0.309 34 K C 0.622 177.217 176.600 -0.008 0.000 1.324 34 K CA 1.151 57.434 56.287 -0.006 0.000 0.988 34 K CB -0.719 31.777 32.500 -0.006 0.000 1.261 34 K HN 0.546 nan 8.250 nan 0.000 0.444 35 R N 1.166 121.659 120.500 -0.012 0.000 2.734 35 R HA 0.124 4.462 4.340 -0.005 0.000 0.395 35 R C -0.823 175.464 176.300 -0.022 0.000 1.096 35 R CA -0.186 55.904 56.100 -0.018 0.000 1.071 35 R CB 0.488 30.774 30.300 -0.023 0.000 1.348 35 R HN 0.174 nan 8.270 nan 0.000 0.600 36 E N 2.487 122.677 120.200 -0.016 0.000 1.865 36 E HA 0.165 4.512 4.350 -0.005 0.000 0.269 36 E C 0.582 177.169 176.600 -0.022 0.000 1.177 36 E CA 0.190 56.578 56.400 -0.019 0.000 0.932 36 E CB 0.308 30.001 29.700 -0.012 0.000 1.066 36 E HN 0.289 nan 8.360 nan 0.000 0.405 37 M N -1.079 118.499 119.600 -0.037 0.000 2.813 37 M HA 0.676 5.153 4.480 -0.005 0.000 0.270 37 M C -1.424 174.825 176.300 -0.085 0.000 1.267 37 M CA -1.196 54.078 55.300 -0.042 0.000 0.822 37 M CB 1.572 34.152 32.600 -0.033 0.000 1.671 37 M HN -0.020 nan 8.290 nan 0.000 0.468 38 V N 1.499 121.359 119.914 -0.091 0.000 2.735 38 V HA 0.672 4.789 4.120 -0.005 0.000 0.310 38 V C -0.993 175.010 176.094 -0.151 0.000 1.061 38 V CA -0.532 61.658 62.300 -0.184 0.000 0.913 38 V CB 2.307 34.047 31.823 -0.139 0.000 1.005 38 V HN 0.747 nan 8.190 nan 0.000 0.428 39 I N 5.364 125.794 120.570 -0.233 0.000 2.498 39 I HA 0.598 4.765 4.170 -0.005 0.000 0.290 39 I C -0.515 175.487 176.117 -0.191 0.000 1.032 39 I CA -0.512 60.696 61.300 -0.154 0.000 1.073 39 I CB 1.928 39.841 38.000 -0.145 0.000 1.251 39 I HN 0.590 nan 8.210 nan 0.000 0.426 40 I N 2.075 122.589 120.570 -0.093 0.000 2.740 40 I HA 0.858 5.025 4.170 -0.005 0.000 0.303 40 I C -0.301 175.723 176.117 -0.155 0.000 1.044 40 I CA -0.363 60.852 61.300 -0.141 0.000 1.064 40 I CB 2.361 40.289 38.000 -0.121 0.000 1.249 40 I HN 0.596 nan 8.210 nan 0.000 0.433 41 T N 0.327 114.720 114.554 -0.268 0.000 2.901 41 T HA 0.728 5.075 4.350 -0.005 0.000 0.293 41 T C -0.964 173.470 174.700 -0.444 0.000 1.084 41 T CA -0.552 61.414 62.100 -0.224 0.000 1.008 41 T CB 1.746 70.549 68.868 -0.109 0.000 1.170 41 T HN 0.479 nan 8.240 nan 0.000 0.509 42 F N 0.444 120.439 119.950 0.075 0.000 2.593 42 F HA 0.511 5.035 4.527 -0.005 0.000 0.320 42 F C 1.653 177.487 175.800 0.057 0.000 1.060 42 F CA -1.385 56.668 58.000 0.089 0.000 0.940 42 F CB 2.240 41.312 39.000 0.120 0.000 1.268 42 F HN 0.809 nan 8.300 nan 0.000 0.475 43 K N -1.023 119.529 120.400 0.253 0.000 2.360 43 K HA -0.110 4.207 4.320 -0.005 0.000 0.201 43 K C 1.470 178.147 176.600 0.128 0.000 1.046 43 K CA 1.661 58.036 56.287 0.147 0.000 0.945 43 K CB -0.387 32.185 32.500 0.119 0.000 0.750 43 K HN 0.619 nan 8.250 nan 0.000 0.464 44 S N 0.169 115.966 115.700 0.163 0.000 2.440 44 S HA -0.019 4.448 4.470 -0.005 0.000 0.238 44 S C 1.695 176.350 174.600 0.091 0.000 1.010 44 S CA 0.897 59.167 58.200 0.117 0.000 0.972 44 S CB -0.518 62.757 63.200 0.124 0.000 0.774 44 S HN 0.707 nan 8.310 nan 0.000 0.501 45 G N 0.079 108.935 108.800 0.094 0.000 2.218 45 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.216 45 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.216 45 G C -0.224 174.676 174.900 0.000 0.000 0.994 45 G CA -0.051 45.073 45.100 0.041 0.000 0.637 45 G HN 0.491 nan 8.290 nan 0.000 0.505 46 E N 1.131 121.348 120.200 0.028 0.000 2.331 46 E HA 0.549 4.896 4.350 -0.005 0.000 0.272 46 E C -0.300 176.159 176.600 -0.236 0.000 1.036 46 E CA 0.270 56.570 56.400 -0.165 0.000 0.864 46 E CB 1.356 30.955 29.700 -0.168 0.000 1.035 46 E HN 0.168 nan 8.360 nan 0.000 0.408 47 T N 2.647 116.867 114.554 -0.556 0.000 2.841 47 T HA 0.621 4.968 4.350 -0.005 0.000 0.283 47 T C -0.788 173.460 174.700 -0.753 0.000 1.000 47 T CA -0.474 61.372 62.100 -0.424 0.000 0.977 47 T CB 0.405 69.123 68.868 -0.251 0.000 0.979 47 T HN 0.194 nan 8.240 nan 0.000 0.446 48 F N 1.374 121.312 119.950 -0.021 0.000 2.613 48 F HA 0.583 5.108 4.527 -0.004 0.000 0.314 48 F C -0.039 175.751 175.800 -0.016 0.000 1.075 48 F CA -1.091 56.903 58.000 -0.011 0.000 0.945 48 F CB 2.086 41.103 39.000 0.027 0.000 1.310 48 F HN 0.482 nan 8.300 nan 0.000 0.467 49 Q N 0.107 120.027 119.800 0.200 0.000 2.413 49 Q HA 0.820 5.157 4.340 -0.005 0.000 0.276 49 Q C -2.051 174.024 176.000 0.124 0.000 1.099 49 Q CA -1.136 54.731 55.803 0.105 0.000 0.814 49 Q CB 2.523 31.299 28.738 0.064 0.000 1.379 49 Q HN 0.423 nan 8.270 nan 0.000 0.436 50 V N 2.106 122.066 119.914 0.077 0.000 2.364 50 V HA 0.198 4.315 4.120 -0.005 0.000 0.272 50 V C -0.033 176.101 176.094 0.068 0.000 1.036 50 V CA -0.522 61.828 62.300 0.084 0.000 0.880 50 V CB 0.852 32.706 31.823 0.053 0.000 0.991 50 V HN 0.781 nan 8.190 nan 0.000 0.460 51 E N 2.592 122.856 120.200 0.108 0.000 2.418 51 E HA 0.179 4.526 4.350 -0.005 0.000 0.261 51 E C -0.341 176.302 176.600 0.071 0.000 1.070 51 E CA -0.429 56.033 56.400 0.102 0.000 0.931 51 E CB 1.043 30.839 29.700 0.160 0.000 0.954 51 E HN 0.487 nan 8.360 nan 0.000 0.439 52 V N 4.525 124.474 119.914 0.058 0.000 2.617 52 V HA -0.025 4.092 4.120 -0.005 0.000 0.304 52 V C -1.969 174.179 176.094 0.091 0.000 1.040 52 V CA -1.002 61.323 62.300 0.041 0.000 1.149 52 V CB -0.128 31.712 31.823 0.027 0.000 0.914 52 V HN 0.622 nan 8.190 nan 0.000 0.487 53 P HA 0.259 nan 4.420 nan 0.000 0.261 53 P C 0.275 177.676 177.300 0.168 0.000 1.173 53 P CA 0.746 63.874 63.100 0.047 0.000 0.760 53 P CB 0.437 32.121 31.700 -0.026 0.000 0.783 54 G N 0.590 109.598 108.800 0.346 0.000 2.682 54 G HA2 0.274 4.231 3.960 -0.005 0.000 0.303 54 G HA3 0.274 4.231 3.960 -0.005 0.000 0.303 54 G C 0.632 175.557 174.900 0.043 0.000 1.341 54 G CA -0.348 44.823 45.100 0.118 0.000 0.784 54 G HN 0.200 nan 8.290 nan 0.000 0.497 55 S N 0.181 115.859 115.700 -0.037 0.000 2.419 55 S HA -0.135 4.332 4.470 -0.005 0.000 0.233 55 S C 2.434 176.967 174.600 -0.112 0.000 1.016 55 S CA 1.846 60.014 58.200 -0.053 0.000 0.974 55 S CB -0.138 63.031 63.200 -0.052 0.000 0.786 55 S HN 0.674 nan 8.310 nan 0.000 0.492 56 Q N 1.200 120.859 119.800 -0.235 0.000 2.291 56 Q HA -0.093 4.244 4.340 -0.005 0.000 0.205 56 Q C -0.382 175.400 176.000 -0.364 0.000 0.970 56 Q CA 1.109 56.705 55.803 -0.345 0.000 0.876 56 Q CB -0.619 27.823 28.738 -0.494 0.000 0.935 56 Q HN 0.622 nan 8.270 nan 0.000 0.455 57 H N 1.465 120.484 119.070 -0.085 0.000 2.548 57 H HA 0.411 4.963 4.556 -0.006 0.000 0.331 57 H C 0.322 175.634 175.328 -0.027 0.000 1.093 57 H CA -0.657 55.354 56.048 -0.061 0.000 1.367 57 H CB 1.028 30.762 29.762 -0.047 0.000 1.455 57 H HN 0.273 nan 8.280 nan 0.000 0.519 58 I N -0.996 119.643 120.570 0.116 0.000 2.834 58 I HA 0.191 4.358 4.170 -0.005 0.000 0.305 58 I C 0.479 176.640 176.117 0.073 0.000 1.008 58 I CA -0.725 60.621 61.300 0.076 0.000 1.273 58 I CB 1.004 39.044 38.000 0.066 0.000 1.432 58 I HN 0.440 nan 8.210 nan 0.000 0.557 59 D N 1.679 122.109 120.400 0.050 0.000 2.133 59 D HA -0.186 4.451 4.640 -0.005 0.000 0.195 59 D C 2.304 178.624 176.300 0.033 0.000 0.997 59 D CA 2.166 56.188 54.000 0.036 0.000 0.840 59 D CB -0.131 40.685 40.800 0.028 0.000 0.947 59 D HN 0.799 nan 8.370 nan 0.000 0.452 60 S N -0.212 115.513 115.700 0.041 0.000 2.442 60 S HA -0.180 4.287 4.470 -0.005 0.000 0.236 60 S C 1.727 176.350 174.600 0.039 0.000 1.007 60 S CA 0.761 58.986 58.200 0.040 0.000 0.965 60 S CB -0.316 62.914 63.200 0.050 0.000 0.773 60 S HN 0.335 nan 8.310 nan 0.000 0.504 61 Q N 0.252 120.079 119.800 0.045 0.000 2.432 61 Q HA 0.124 4.461 4.340 -0.005 0.000 0.205 61 Q C 1.679 177.657 176.000 -0.037 0.000 0.945 61 Q CA 0.298 56.118 55.803 0.028 0.000 0.924 61 Q CB 0.072 28.854 28.738 0.074 0.000 1.016 61 Q HN 0.377 nan 8.270 nan 0.000 0.503 62 K N 1.226 121.609 120.400 -0.029 0.000 2.002 62 K HA -0.121 4.196 4.320 -0.005 0.000 0.209 62 K C 1.776 178.351 176.600 -0.041 0.000 1.048 62 K CA 1.270 57.526 56.287 -0.053 0.000 0.930 62 K CB -0.146 32.339 32.500 -0.024 0.000 0.714 62 K HN 0.140 nan 8.250 nan 0.000 0.438 63 K N 0.543 120.933 120.400 -0.016 0.000 2.097 63 K HA -0.041 4.276 4.320 -0.005 0.000 0.206 63 K C 2.202 178.797 176.600 -0.008 0.000 1.049 63 K CA 1.109 57.391 56.287 -0.009 0.000 0.933 63 K CB -0.147 32.354 32.500 0.002 0.000 0.717 63 K HN 0.125 nan 8.250 nan 0.000 0.442 64 A N 1.390 124.207 122.820 -0.005 0.000 1.933 64 A HA -0.162 4.155 4.320 -0.005 0.000 0.218 64 A C 2.091 179.670 177.584 -0.009 0.000 1.175 64 A CA 1.330 53.368 52.037 0.002 0.000 0.628 64 A CB -0.544 18.467 19.000 0.017 0.000 0.814 64 A HN 0.176 nan 8.150 nan 0.000 0.444 65 I N -0.257 120.287 120.570 -0.043 0.000 2.226 65 I HA -0.214 3.953 4.170 -0.005 0.000 0.245 65 I C 2.382 178.482 176.117 -0.028 0.000 1.100 65 I CA 1.252 62.516 61.300 -0.060 0.000 1.374 65 I CB -0.233 37.671 38.000 -0.160 0.000 1.057 65 I HN 0.266 nan 8.210 nan 0.000 0.413 66 E N 0.432 120.617 120.200 -0.025 0.000 2.106 66 E HA -0.236 4.111 4.350 -0.005 0.000 0.192 66 E C 2.164 178.769 176.600 0.008 0.000 0.984 66 E CA 0.927 57.323 56.400 -0.006 0.000 0.806 66 E CB -0.412 29.284 29.700 -0.007 0.000 0.750 66 E HN 0.463 nan 8.360 nan 0.000 0.458 67 R N 0.283 120.787 120.500 0.007 0.000 2.092 67 R HA -0.110 4.227 4.340 -0.005 0.000 0.231 67 R C 2.275 178.588 176.300 0.021 0.000 1.119 67 R CA 1.456 57.563 56.100 0.013 0.000 0.970 67 R CB -0.164 30.142 30.300 0.010 0.000 0.864 67 R HN 0.060 nan 8.270 nan 0.000 0.440 68 M N 1.210 120.822 119.600 0.021 0.000 2.132 68 M HA -0.095 4.382 4.480 -0.005 0.000 0.263 68 M C 1.615 177.945 176.300 0.050 0.000 1.065 68 M CA 1.804 57.123 55.300 0.031 0.000 1.122 68 M CB 0.017 32.635 32.600 0.030 0.000 1.365 68 M HN 0.011 nan 8.290 nan 0.000 0.411 69 K N -0.165 120.266 120.400 0.051 0.000 2.057 69 K HA -0.143 4.174 4.320 -0.005 0.000 0.206 69 K C 1.649 178.305 176.600 0.094 0.000 1.050 69 K CA 1.493 57.831 56.287 0.085 0.000 0.935 69 K CB -0.360 32.182 32.500 0.069 0.000 0.715 69 K HN 0.335 nan 8.250 nan 0.000 0.439 70 D N 0.326 120.759 120.400 0.055 0.000 2.106 70 D HA -0.162 4.475 4.640 -0.005 0.000 0.191 70 D C 1.890 178.209 176.300 0.031 0.000 0.997 70 D CA 1.527 55.549 54.000 0.036 0.000 0.834 70 D CB -0.562 40.251 40.800 0.022 0.000 0.956 70 D HN 0.123 nan 8.370 nan 0.000 0.448 71 T N 0.973 115.549 114.554 0.037 0.000 2.720 71 T HA -0.083 4.264 4.350 -0.005 0.000 0.268 71 T C 2.172 176.903 174.700 0.051 0.000 1.037 71 T CA 0.613 62.734 62.100 0.035 0.000 1.144 71 T CB -0.275 68.613 68.868 0.032 0.000 0.864 71 T HN 0.128 nan 8.240 nan 0.000 0.444 72 L N 0.372 121.646 121.223 0.085 0.000 2.093 72 L HA -0.040 4.297 4.340 -0.005 0.000 0.208 72 L C 2.850 179.781 176.870 0.102 0.000 1.085 72 L CA 1.233 56.150 54.840 0.129 0.000 0.755 72 L CB -0.515 41.655 42.059 0.184 0.000 0.904 72 L HN 0.177 nan 8.230 nan 0.000 0.435 73 R N 0.810 121.319 120.500 0.013 0.000 2.073 73 R HA -0.192 4.145 4.340 -0.005 0.000 0.234 73 R C 2.357 178.578 176.300 -0.131 0.000 1.134 73 R CA 1.703 57.630 56.100 -0.288 0.000 0.952 73 R CB -0.265 29.856 30.300 -0.298 0.000 0.850 73 R HN 0.317 nan 8.270 nan 0.000 0.433 74 I N 0.536 121.076 120.570 -0.051 0.000 2.546 74 I HA -0.181 3.986 4.170 -0.005 0.000 0.255 74 I C 1.351 177.461 176.117 -0.012 0.000 1.163 74 I CA 1.314 62.595 61.300 -0.032 0.000 1.457 74 I CB 0.038 38.025 38.000 -0.021 0.000 1.092 74 I HN 0.240 nan 8.210 nan 0.000 0.434 75 T N 0.083 114.649 114.554 0.020 0.000 2.777 75 T HA -0.244 4.104 4.350 -0.005 0.000 0.266 75 T C 1.594 176.318 174.700 0.040 0.000 1.040 75 T CA 1.799 63.922 62.100 0.037 0.000 1.141 75 T CB -0.457 68.454 68.868 0.071 0.000 0.868 75 T HN 0.515 nan 8.240 nan 0.000 0.444 76 Y N 1.705 121.972 120.300 -0.055 0.000 2.145 76 Y HA -0.046 4.502 4.550 -0.004 0.000 0.286 76 Y C 1.949 177.802 175.900 -0.078 0.000 1.145 76 Y CA 1.187 59.247 58.100 -0.066 0.000 1.148 76 Y CB -0.479 37.918 38.460 -0.105 0.000 0.981 76 Y HN 0.109 nan 8.280 nan 0.000 0.507 77 L N -0.330 120.833 121.223 -0.100 0.000 2.141 77 L HA -0.148 4.189 4.340 -0.005 0.000 0.209 77 L C 2.205 178.966 176.870 -0.183 0.000 1.094 77 L CA 1.773 56.513 54.840 -0.167 0.000 0.763 77 L CB -0.739 41.289 42.059 -0.051 0.000 0.908 77 L HN 0.401 nan 8.230 nan 0.000 0.437 78 T N -4.478 109.999 114.554 -0.128 0.000 3.086 78 T HA 0.087 4.434 4.350 -0.005 0.000 0.250 78 T C 0.585 175.223 174.700 -0.102 0.000 1.074 78 T CA -0.269 61.774 62.100 -0.095 0.000 0.988 78 T CB -0.082 68.754 68.868 -0.053 0.000 0.988 78 T HN 0.360 nan 8.240 nan 0.000 0.530 79 E N 0.890 120.996 120.200 -0.156 0.000 2.440 79 E HA -0.146 4.201 4.350 -0.005 0.000 0.246 79 E C -0.769 175.803 176.600 -0.046 0.000 1.165 79 E CA 0.392 56.717 56.400 -0.125 0.000 0.726 79 E CB -2.235 27.394 29.700 -0.119 0.000 1.271 79 E HN 0.520 nan 8.360 nan 0.000 0.397 80 T N 1.136 115.676 114.554 -0.023 0.000 2.851 80 T HA 0.137 4.484 4.350 -0.005 0.000 0.298 80 T C 0.428 175.153 174.700 0.041 0.000 0.977 80 T CA -0.310 61.794 62.100 0.007 0.000 1.126 80 T CB 1.096 69.970 68.868 0.009 0.000 0.916 80 T HN 0.145 nan 8.240 nan 0.000 0.529 81 K N 4.326 124.748 120.400 0.036 0.000 2.383 81 K HA 0.215 4.532 4.320 -0.005 0.000 0.286 81 K C -0.329 176.301 176.600 0.050 0.000 1.051 81 K CA -0.267 56.050 56.287 0.051 0.000 0.974 81 K CB 0.162 32.679 32.500 0.027 0.000 0.968 81 K HN 0.532 nan 8.250 nan 0.000 0.475 82 I N 4.091 124.707 120.570 0.077 0.000 2.428 82 I HA -0.029 4.138 4.170 -0.005 0.000 0.289 82 I C 1.105 177.207 176.117 -0.024 0.000 1.019 82 I CA -0.257 61.067 61.300 0.040 0.000 1.351 82 I CB 1.287 39.341 38.000 0.090 0.000 1.412 82 I HN 0.826 nan 8.210 nan 0.000 0.513 83 D N 4.954 125.333 120.400 -0.035 0.000 2.278 83 D HA 0.089 4.726 4.640 -0.005 0.000 0.228 83 D C 0.185 176.438 176.300 -0.078 0.000 1.020 83 D CA 1.369 55.340 54.000 -0.049 0.000 0.922 83 D CB 0.504 41.284 40.800 -0.034 0.000 1.051 83 D HN 0.395 nan 8.370 nan 0.000 0.452 84 K N -0.414 119.939 120.400 -0.078 0.000 2.385 84 K HA 0.587 4.904 4.320 -0.005 0.000 0.248 84 K C -0.958 175.566 176.600 -0.126 0.000 0.955 84 K CA -0.711 55.519 56.287 -0.095 0.000 0.816 84 K CB 2.760 35.217 32.500 -0.072 0.000 1.250 84 K HN 0.006 nan 8.250 nan 0.000 0.434 85 L N 1.251 122.376 121.223 -0.164 0.000 2.362 85 L HA 0.440 4.777 4.340 -0.005 0.000 0.275 85 L C -0.725 176.049 176.870 -0.160 0.000 0.998 85 L CA -1.048 53.661 54.840 -0.219 0.000 0.820 85 L CB 1.910 43.695 42.059 -0.457 0.000 1.270 85 L HN 0.688 nan 8.230 nan 0.000 0.415 86 c N 5.239 123.730 118.600 -0.182 0.000 2.325 86 c HA 0.700 5.267 4.570 -0.005 0.000 0.347 86 c C 0.159 174.078 174.090 -0.285 0.000 1.263 86 c CA -0.458 55.746 56.329 -0.208 0.000 1.806 86 c CB -0.147 42.214 42.510 -0.248 0.000 2.405 86 c HN 0.596 nan 8.230 nan 0.000 0.537 87 V N 5.184 124.984 119.914 -0.190 0.000 2.823 87 V HA 0.672 4.789 4.120 -0.005 0.000 0.312 87 V C -0.770 175.261 176.094 -0.104 0.000 1.072 87 V CA -0.868 61.362 62.300 -0.117 0.000 0.937 87 V CB 1.633 33.533 31.823 0.129 0.000 1.013 87 V HN 0.910 nan 8.190 nan 0.000 0.430 88 W N 4.118 125.470 121.300 0.087 0.000 2.345 88 W HA 0.310 4.966 4.660 -0.005 0.000 0.308 88 W C 0.575 177.162 176.519 0.113 0.000 1.273 88 W CA -0.088 57.306 57.345 0.081 0.000 1.243 88 W CB 1.022 30.509 29.460 0.046 0.000 1.260 88 W HN 1.021 nan 8.180 nan 0.000 0.509 89 N N 1.222 120.108 118.700 0.311 0.000 2.322 89 N HA -0.149 4.588 4.740 -0.005 0.000 0.194 89 N C 0.429 176.048 175.510 0.181 0.000 1.126 89 N CA 0.089 53.281 53.050 0.238 0.000 0.845 89 N CB -0.474 38.138 38.487 0.209 0.000 0.976 89 N HN 0.257 nan 8.380 nan 0.000 0.475 90 N N -0.162 118.651 118.700 0.188 0.000 2.322 90 N HA 0.098 4.835 4.740 -0.005 0.000 0.216 90 N C -0.624 174.934 175.510 0.080 0.000 1.144 90 N CA 0.034 53.151 53.050 0.112 0.000 0.830 90 N CB 0.267 38.807 38.487 0.088 0.000 1.034 90 N HN -0.039 nan 8.380 nan 0.000 0.484 91 K N -0.821 119.643 120.400 0.107 0.000 2.482 91 K HA 0.559 4.876 4.320 -0.005 0.000 0.257 91 K C -1.261 175.382 176.600 0.071 0.000 0.969 91 K CA -0.432 55.900 56.287 0.076 0.000 0.842 91 K CB 1.998 34.551 32.500 0.089 0.000 1.359 91 K HN -0.079 nan 8.250 nan 0.000 0.441 92 T N 3.224 117.801 114.554 0.039 0.000 2.881 92 T HA 0.479 4.826 4.350 -0.005 0.000 0.291 92 T C -2.425 172.276 174.700 0.002 0.000 0.990 92 T CA -1.281 60.828 62.100 0.015 0.000 0.976 92 T CB 1.372 70.242 68.868 0.004 0.000 0.970 92 T HN 0.429 nan 8.240 nan 0.000 0.438 93 P HA 0.210 nan 4.420 nan 0.000 0.274 93 P C -0.163 177.158 177.300 0.035 0.000 1.256 93 P CA -0.613 62.464 63.100 -0.038 0.000 0.795 93 P CB 0.635 32.276 31.700 -0.098 0.000 1.038 94 N N -0.557 118.166 118.700 0.038 0.000 2.353 94 N HA 0.047 4.784 4.740 -0.005 0.000 0.248 94 N C 0.173 175.857 175.510 0.290 0.000 1.240 94 N CA 0.320 53.489 53.050 0.199 0.000 0.862 94 N CB 0.177 38.830 38.487 0.277 0.000 1.086 94 N HN 0.322 nan 8.380 nan 0.000 0.453 95 S N 2.038 117.931 115.700 0.321 0.000 2.462 95 S HA 0.358 4.825 4.470 -0.005 0.000 0.294 95 S C -0.125 174.680 174.600 0.342 0.000 1.144 95 S CA -0.811 57.598 58.200 0.349 0.000 1.088 95 S CB 0.377 63.818 63.200 0.401 0.000 1.009 95 S HN 0.312 nan 8.310 nan 0.000 0.484 96 I N 4.672 125.384 120.570 0.237 0.000 2.471 96 I HA 0.214 4.381 4.170 -0.005 0.000 0.286 96 I C 1.119 177.264 176.117 0.047 0.000 1.079 96 I CA -0.156 61.186 61.300 0.070 0.000 1.398 96 I CB 1.185 39.207 38.000 0.037 0.000 1.403 96 I HN 0.863 nan 8.210 nan 0.000 0.530 97 A N 5.398 128.034 122.820 -0.305 0.000 1.993 97 A HA 0.727 5.044 4.320 -0.005 0.000 0.207 97 A C 0.814 178.224 177.584 -0.290 0.000 1.224 97 A CA 0.774 52.465 52.037 -0.577 0.000 0.749 97 A CB 0.261 18.386 19.000 -1.458 0.000 0.884 97 A HN 0.743 nan 8.150 nan 0.000 0.467 98 A N -1.274 121.400 122.820 -0.243 0.000 2.610 98 A HA 0.700 5.017 4.320 -0.005 0.000 0.291 98 A C -1.405 176.105 177.584 -0.123 0.000 1.086 98 A CA -0.201 51.748 52.037 -0.147 0.000 0.677 98 A CB 0.618 19.532 19.000 -0.142 0.000 1.278 98 A HN 0.790 nan 8.150 nan 0.000 0.414 99 I N 0.583 121.106 120.570 -0.079 0.000 2.722 99 I HA 0.693 4.860 4.170 -0.005 0.000 0.295 99 I C -0.515 175.575 176.117 -0.044 0.000 1.161 99 I CA -0.185 61.077 61.300 -0.063 0.000 1.032 99 I CB 2.293 40.275 38.000 -0.032 0.000 1.244 99 I HN 0.988 nan 8.210 nan 0.000 0.421 100 S N 6.453 122.127 115.700 -0.043 0.000 2.548 100 S HA 0.851 5.318 4.470 -0.005 0.000 0.286 100 S C -0.906 173.682 174.600 -0.020 0.000 1.098 100 S CA -0.832 57.350 58.200 -0.030 0.000 0.930 100 S CB 2.059 65.238 63.200 -0.034 0.000 1.070 100 S HN 0.601 nan 8.310 nan 0.000 0.480 101 M N 1.877 121.471 119.600 -0.011 0.000 2.518 101 M HA 0.623 5.100 4.480 -0.005 0.000 0.300 101 M C -0.896 175.401 176.300 -0.005 0.000 1.175 101 M CA -0.254 55.044 55.300 -0.003 0.000 0.890 101 M CB 2.696 35.300 32.600 0.007 0.000 1.710 101 M HN 0.858 nan 8.290 nan 0.000 0.453 102 K N 2.322 122.720 120.400 -0.004 0.000 2.561 102 K HA 0.598 4.915 4.320 -0.005 0.000 0.254 102 K C -1.642 174.957 176.600 -0.003 0.000 0.942 102 K CA -0.521 55.763 56.287 -0.005 0.000 0.818 102 K CB 1.123 33.617 32.500 -0.010 0.000 1.306 102 K HN 0.885 nan 8.250 nan 0.000 0.435 103 N N 0.000 118.698 118.700 -0.003 0.000 1.763 103 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667