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 2f3n_1_B DATA FIRST_RESID 2 DATA SEQUENCE LQLWSKFDVG DWLESIHLGE HRDRFEDHEI EGAHLPALTK EDFVELGVTR DATA SEQUENCE VGHRENIERA LRQL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.438 176.870 -0.719 0.000 1.165 2 L CA 0.000 54.099 54.840 -1.236 0.000 0.813 2 L CB 0.000 41.529 42.059 -0.884 0.000 0.961 3 Q N 0.679 120.252 119.800 -0.378 0.000 2.439 3 Q HA -0.063 4.277 4.340 0.000 0.000 0.211 3 Q C 1.787 177.722 176.000 -0.107 0.000 0.978 3 Q CA 1.213 56.888 55.803 -0.212 0.000 0.897 3 Q CB 0.242 28.892 28.738 -0.147 0.000 0.956 3 Q HN 0.514 nan 8.270 nan 0.000 0.483 4 L N -0.659 120.530 121.223 -0.057 0.000 2.492 4 L HA 0.003 4.343 4.340 0.000 0.000 0.223 4 L C -0.043 176.969 176.870 0.238 0.000 1.132 4 L CA -0.340 54.553 54.840 0.089 0.000 0.850 4 L CB 0.171 42.309 42.059 0.132 0.000 0.966 4 L HN 0.292 nan 8.230 nan 0.000 0.454 5 W N 1.224 122.478 121.300 -0.076 0.000 2.308 5 W HA 0.103 4.763 4.660 0.000 0.000 0.324 5 W C 1.106 177.586 176.519 -0.065 0.000 1.387 5 W CA -1.076 56.229 57.345 -0.066 0.000 1.250 5 W CB -0.083 29.316 29.460 -0.102 0.000 1.257 5 W HN 0.023 nan 8.180 nan 0.000 0.554 6 S N 2.592 118.392 115.700 0.167 0.000 2.681 6 S HA 0.286 4.756 4.470 0.000 0.000 0.270 6 S C 1.238 175.847 174.600 0.015 0.000 1.209 6 S CA -0.550 57.691 58.200 0.068 0.000 0.988 6 S CB 1.300 64.562 63.200 0.104 0.000 1.006 6 S HN 0.555 nan 8.310 nan 0.000 0.558 7 K N -0.330 119.985 120.400 -0.140 0.000 2.209 7 K HA -0.102 4.218 4.320 0.000 0.000 0.204 7 K C 1.233 177.704 176.600 -0.215 0.000 1.048 7 K CA 1.425 57.599 56.287 -0.188 0.000 0.940 7 K CB -0.661 31.645 32.500 -0.324 0.000 0.729 7 K HN 0.536 nan 8.250 nan 0.000 0.451 8 F N 2.524 122.511 119.950 0.062 0.000 2.293 8 F HA -0.025 4.502 4.527 0.000 0.000 0.297 8 F C 1.882 177.667 175.800 -0.025 0.000 1.089 8 F CA 0.825 58.840 58.000 0.025 0.000 1.377 8 F CB -0.390 38.615 39.000 0.007 0.000 1.051 8 F HN 0.005 nan 8.300 nan 0.000 0.511 9 D N 0.132 120.574 120.400 0.070 0.000 2.178 9 D HA -0.109 4.531 4.640 0.000 0.000 0.202 9 D C 2.545 178.733 176.300 -0.188 0.000 0.974 9 D CA 1.004 54.904 54.000 -0.168 0.000 0.841 9 D CB -0.378 40.220 40.800 -0.338 0.000 0.953 9 D HN 0.106 nan 8.370 nan 0.000 0.478 10 V N 0.996 120.939 119.914 0.048 0.000 2.358 10 V HA -0.149 3.971 4.120 0.000 0.000 0.246 10 V C 2.551 178.762 176.094 0.194 0.000 1.047 10 V CA 1.968 64.412 62.300 0.239 0.000 1.035 10 V CB -0.884 31.133 31.823 0.324 0.000 0.658 10 V HN 0.225 nan 8.190 nan 0.000 0.452 11 G N -0.247 108.622 108.800 0.114 0.000 2.418 11 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 11 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 11 G C 1.230 176.142 174.900 0.020 0.000 1.158 11 G CA 1.055 46.197 45.100 0.071 0.000 0.771 11 G HN 0.505 nan 8.290 nan 0.000 0.545 12 D N -0.392 120.011 120.400 0.004 0.000 2.144 12 D HA -0.103 4.537 4.640 0.000 0.000 0.199 12 D C 1.856 178.123 176.300 -0.055 0.000 0.984 12 D CA 0.669 54.640 54.000 -0.049 0.000 0.834 12 D CB -0.363 40.385 40.800 -0.086 0.000 0.955 12 D HN 0.531 nan 8.370 nan 0.000 0.465 13 W N 1.629 122.777 121.300 -0.255 0.000 2.358 13 W HA -0.090 4.570 4.660 0.000 0.000 0.303 13 W C 1.966 178.402 176.519 -0.138 0.000 1.208 13 W CA 1.026 58.242 57.345 -0.216 0.000 1.274 13 W CB -0.495 28.842 29.460 -0.205 0.000 1.138 13 W HN -0.097 nan 8.180 nan 0.000 0.515 14 L N 0.408 121.530 121.223 -0.167 0.000 2.042 14 L HA -0.232 4.108 4.340 0.000 0.000 0.210 14 L C 2.511 179.153 176.870 -0.381 0.000 1.076 14 L CA 1.854 56.443 54.840 -0.418 0.000 0.749 14 L CB -0.907 40.965 42.059 -0.310 0.000 0.893 14 L HN 0.036 nan 8.230 nan 0.000 0.432 15 E N -0.226 119.826 120.200 -0.248 0.000 2.110 15 E HA -0.210 4.140 4.350 0.000 0.000 0.193 15 E C 2.297 178.711 176.600 -0.310 0.000 0.988 15 E CA 1.542 57.809 56.400 -0.221 0.000 0.804 15 E CB -0.024 29.596 29.700 -0.134 0.000 0.745 15 E HN 0.539 nan 8.360 nan 0.000 0.458 16 S N 1.080 116.580 115.700 -0.334 0.000 2.447 16 S HA -0.111 4.359 4.470 0.000 0.000 0.233 16 S C 1.824 176.063 174.600 -0.601 0.000 1.006 16 S CA 0.814 58.789 58.200 -0.374 0.000 0.957 16 S CB -0.546 62.516 63.200 -0.230 0.000 0.773 16 S HN 0.413 nan 8.310 nan 0.000 0.507 17 I N -2.227 117.940 120.570 -0.671 0.000 3.889 17 I HA 0.486 4.656 4.170 0.000 0.000 0.332 17 I C -0.172 175.625 176.117 -0.533 0.000 1.493 17 I CA -0.737 60.172 61.300 -0.652 0.000 1.158 17 I CB -1.209 36.413 38.000 -0.631 0.000 1.117 17 I HN 0.158 nan 8.210 nan 0.000 0.411 18 H N 0.120 119.043 119.070 -0.245 0.000 2.936 18 H HA -0.114 4.442 4.556 0.000 0.000 0.276 18 H C 0.071 175.243 175.328 -0.261 0.000 1.216 18 H CA 0.629 56.552 56.048 -0.208 0.000 1.132 18 H CB -2.076 27.590 29.762 -0.160 0.000 1.303 18 H HN 0.481 nan 8.280 nan 0.000 0.370 19 L N -0.292 120.778 121.223 -0.255 0.000 3.209 19 L HA 0.297 4.637 4.340 0.000 0.000 0.279 19 L C 2.036 178.762 176.870 -0.241 0.000 1.301 19 L CA 0.386 55.056 54.840 -0.282 0.000 1.004 19 L CB 0.693 42.592 42.059 -0.267 0.000 1.402 19 L HN 0.475 nan 8.230 nan 0.000 0.577 20 G N 0.429 109.108 108.800 -0.202 0.000 2.470 20 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 20 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 20 G C 1.312 176.124 174.900 -0.146 0.000 1.121 20 G CA 0.764 45.774 45.100 -0.150 0.000 0.766 20 G HN 0.713 nan 8.290 nan 0.000 0.553 21 E N -0.170 119.889 120.200 -0.235 0.000 2.333 21 E HA -0.158 4.192 4.350 0.000 0.000 0.198 21 E C 1.351 177.802 176.600 -0.248 0.000 1.007 21 E CA 0.839 57.088 56.400 -0.253 0.000 0.845 21 E CB -0.346 29.149 29.700 -0.342 0.000 0.766 21 E HN 0.494 nan 8.360 nan 0.000 0.507 22 H N 0.902 119.951 119.070 -0.036 0.000 2.575 22 H HA 0.141 4.697 4.556 0.000 0.000 0.267 22 H C 1.998 177.340 175.328 0.023 0.000 0.966 22 H CA 0.870 56.934 56.048 0.026 0.000 1.165 22 H CB 0.186 29.917 29.762 -0.051 0.000 1.433 22 H HN 0.360 nan 8.280 nan 0.000 0.544 23 R N 0.833 121.363 120.500 0.051 0.000 2.096 23 R HA -0.100 4.240 4.340 0.000 0.000 0.235 23 R C 0.831 177.242 176.300 0.185 0.000 1.127 23 R CA 1.655 57.798 56.100 0.073 0.000 0.968 23 R CB -0.096 30.223 30.300 0.032 0.000 0.861 23 R HN -0.002 nan 8.270 nan 0.000 0.440 24 D N 0.493 120.996 120.400 0.171 0.000 2.117 24 D HA -0.087 4.553 4.640 0.000 0.000 0.198 24 D C 2.020 178.460 176.300 0.233 0.000 0.982 24 D CA 0.832 54.938 54.000 0.178 0.000 0.828 24 D CB -0.209 40.670 40.800 0.132 0.000 0.967 24 D HN 0.158 nan 8.370 nan 0.000 0.464 25 R N -0.184 120.496 120.500 0.299 0.000 2.081 25 R HA -0.068 4.272 4.340 0.000 0.000 0.235 25 R C 2.270 178.822 176.300 0.420 0.000 1.131 25 R CA 0.578 56.889 56.100 0.352 0.000 0.960 25 R CB -0.654 29.860 30.300 0.358 0.000 0.856 25 R HN 0.224 nan 8.270 nan 0.000 0.436 26 F N 1.129 121.192 119.950 0.188 0.000 2.171 26 F HA -0.156 4.371 4.527 0.000 0.000 0.300 26 F C 2.535 178.419 175.800 0.139 0.000 1.090 26 F CA 1.382 59.485 58.000 0.172 0.000 1.293 26 F CB -0.425 38.682 39.000 0.179 0.000 1.013 26 F HN 0.183 nan 8.300 nan 0.000 0.486 27 E N 0.137 120.517 120.200 0.299 0.000 2.072 27 E HA -0.201 4.149 4.350 0.000 0.000 0.191 27 E C 1.674 178.324 176.600 0.084 0.000 0.985 27 E CA 1.429 57.901 56.400 0.119 0.000 0.801 27 E CB -0.062 29.702 29.700 0.108 0.000 0.750 27 E HN 0.248 nan 8.360 nan 0.000 0.452 28 D N 0.022 120.495 120.400 0.121 0.000 2.144 28 D HA -0.158 4.482 4.640 0.000 0.000 0.199 28 D C 1.444 177.704 176.300 -0.068 0.000 0.984 28 D CA 1.016 55.034 54.000 0.030 0.000 0.834 28 D CB -0.275 40.544 40.800 0.031 0.000 0.955 28 D HN 0.378 nan 8.370 nan 0.000 0.465 29 H N 0.418 119.497 119.070 0.015 0.000 2.533 29 H HA 0.080 4.636 4.556 0.000 0.000 0.271 29 H C 0.007 175.324 175.328 -0.018 0.000 1.000 29 H CA 0.223 56.254 56.048 -0.028 0.000 1.149 29 H CB 0.234 29.944 29.762 -0.087 0.000 1.375 29 H HN 0.263 nan 8.280 nan 0.000 0.582 30 E N 0.680 120.926 120.200 0.075 0.000 2.297 30 E HA -0.175 4.175 4.350 0.000 0.000 0.228 30 E C -0.480 176.209 176.600 0.147 0.000 1.213 30 E CA -0.077 56.357 56.400 0.057 0.000 0.712 30 E CB -0.898 28.823 29.700 0.034 0.000 1.202 30 E HN 0.313 nan 8.360 nan 0.000 0.376 31 I N 1.843 122.522 120.570 0.182 0.000 2.436 31 I HA 0.085 4.255 4.170 0.000 0.000 0.289 31 I C 1.117 177.360 176.117 0.210 0.000 1.083 31 I CA 0.641 62.117 61.300 0.292 0.000 1.372 31 I CB 0.401 38.543 38.000 0.237 0.000 1.408 31 I HN 0.123 nan 8.210 nan 0.000 0.516 32 E N 3.474 123.690 120.200 0.027 0.000 2.239 32 E HA 0.407 4.757 4.350 0.000 0.000 0.261 32 E C 1.179 177.706 176.600 -0.121 0.000 1.016 32 E CA -0.544 55.763 56.400 -0.154 0.000 0.882 32 E CB 1.025 30.486 29.700 -0.398 0.000 1.190 32 E HN 0.672 nan 8.360 nan 0.000 0.415 33 G N 0.951 109.742 108.800 -0.016 0.000 2.491 33 G HA2 -0.360 3.600 3.960 0.000 0.000 0.218 33 G HA3 -0.360 3.600 3.960 0.000 0.000 0.218 33 G C 1.454 176.215 174.900 -0.232 0.000 1.180 33 G CA 1.136 46.179 45.100 -0.095 0.000 0.774 33 G HN 0.561 nan 8.290 nan 0.000 0.562 34 A N 0.277 122.940 122.820 -0.262 0.000 2.032 34 A HA -0.133 4.187 4.320 0.000 0.000 0.221 34 A C 2.023 179.553 177.584 -0.091 0.000 1.165 34 A CA 1.962 53.873 52.037 -0.209 0.000 0.645 34 A CB -0.716 18.167 19.000 -0.194 0.000 0.807 34 A HN 0.688 nan 8.150 nan 0.000 0.453 35 H N -0.909 118.128 119.070 -0.054 0.000 2.482 35 H HA 0.140 4.696 4.556 0.000 0.000 0.286 35 H C 1.860 177.157 175.328 -0.051 0.000 1.017 35 H CA 0.546 56.561 56.048 -0.055 0.000 1.322 35 H CB -0.058 29.674 29.762 -0.049 0.000 1.426 35 H HN 0.386 nan 8.280 nan 0.000 0.546 36 L N 0.822 122.099 121.223 0.091 0.000 1.990 36 L HA -0.152 4.188 4.340 0.000 0.000 0.213 36 L C -0.454 176.472 176.870 0.093 0.000 1.072 36 L CA 1.331 56.241 54.840 0.117 0.000 0.755 36 L CB -1.407 40.689 42.059 0.063 0.000 0.889 36 L HN 0.258 nan 8.230 nan 0.000 0.432 37 P HA -0.153 nan 4.420 nan 0.000 0.219 37 P C 1.114 178.431 177.300 0.028 0.000 1.146 37 P CA 1.607 64.721 63.100 0.024 0.000 0.808 37 P CB 0.020 31.703 31.700 -0.030 0.000 0.779 38 A N -1.444 121.378 122.820 0.003 0.000 2.178 38 A HA 0.090 4.410 4.320 0.000 0.000 0.211 38 A C 0.928 178.462 177.584 -0.084 0.000 1.157 38 A CA 0.017 52.037 52.037 -0.029 0.000 0.780 38 A CB -0.902 18.078 19.000 -0.033 0.000 0.828 38 A HN 0.098 nan 8.150 nan 0.000 0.476 39 L N 1.747 122.885 121.223 -0.142 0.000 2.453 39 L HA 0.191 4.531 4.340 0.000 0.000 0.272 39 L C 1.137 177.845 176.870 -0.269 0.000 1.182 39 L CA -0.079 54.533 54.840 -0.381 0.000 0.858 39 L CB 0.623 42.167 42.059 -0.859 0.000 1.120 39 L HN 0.427 nan 8.230 nan 0.000 0.474 40 T N -1.206 113.192 114.554 -0.260 0.000 2.910 40 T HA 0.225 4.575 4.350 0.000 0.000 0.279 40 T C 0.902 175.612 174.700 0.017 0.000 0.989 40 T CA -0.816 61.246 62.100 -0.063 0.000 0.968 40 T CB 1.579 70.412 68.868 -0.058 0.000 1.135 40 T HN 0.639 nan 8.240 nan 0.000 0.562 41 K N 0.365 120.843 120.400 0.131 0.000 2.032 41 K HA -0.173 4.147 4.320 0.000 0.000 0.209 41 K C 2.037 178.698 176.600 0.102 0.000 1.048 41 K CA 1.857 58.260 56.287 0.192 0.000 0.927 41 K CB -0.198 32.371 32.500 0.114 0.000 0.712 41 K HN 0.718 nan 8.250 nan 0.000 0.441 42 E N 1.107 121.315 120.200 0.014 0.000 2.110 42 E HA -0.213 4.137 4.350 0.000 0.000 0.193 42 E C 1.560 178.108 176.600 -0.087 0.000 0.988 42 E CA 1.198 57.583 56.400 -0.025 0.000 0.804 42 E CB -0.474 29.203 29.700 -0.038 0.000 0.745 42 E HN 0.446 nan 8.360 nan 0.000 0.458 43 D N 0.606 120.900 120.400 -0.177 0.000 2.097 43 D HA -0.107 4.533 4.640 0.000 0.000 0.195 43 D C 1.900 177.997 176.300 -0.338 0.000 0.989 43 D CA 0.827 54.633 54.000 -0.323 0.000 0.827 43 D CB -0.482 40.028 40.800 -0.483 0.000 0.966 43 D HN 0.150 nan 8.370 nan 0.000 0.456 44 F N 1.016 120.889 119.950 -0.128 0.000 2.126 44 F HA -0.158 4.369 4.527 0.000 0.000 0.299 44 F C 2.570 178.308 175.800 -0.103 0.000 1.096 44 F CA 0.422 58.354 58.000 -0.114 0.000 1.255 44 F CB -0.962 38.027 39.000 -0.019 0.000 0.997 44 F HN -0.165 nan 8.300 nan 0.000 0.479 45 V N -0.145 119.829 119.914 0.100 0.000 2.287 45 V HA -0.312 3.808 4.120 0.000 0.000 0.248 45 V C 2.367 178.455 176.094 -0.010 0.000 1.053 45 V CA 2.221 64.549 62.300 0.048 0.000 1.027 45 V CB -0.602 31.240 31.823 0.031 0.000 0.646 45 V HN 0.347 nan 8.190 nan 0.000 0.447 46 E N -0.211 119.939 120.200 -0.083 0.000 2.204 46 E HA -0.175 4.175 4.350 0.000 0.000 0.195 46 E C 1.927 178.400 176.600 -0.213 0.000 0.990 46 E CA 0.882 57.200 56.400 -0.136 0.000 0.821 46 E CB -0.063 29.520 29.700 -0.194 0.000 0.750 46 E HN 0.580 nan 8.360 nan 0.000 0.477 47 L N -0.765 120.306 121.223 -0.252 0.000 2.599 47 L HA 0.142 4.482 4.340 0.000 0.000 0.230 47 L C 1.443 178.341 176.870 0.046 0.000 1.141 47 L CA 0.494 55.177 54.840 -0.262 0.000 0.877 47 L CB 0.165 41.908 42.059 -0.525 0.000 1.009 47 L HN 0.406 nan 8.230 nan 0.000 0.447 48 G N -0.324 108.518 108.800 0.069 0.000 2.175 48 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 48 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 48 G C 0.312 175.322 174.900 0.182 0.000 0.982 48 G CA 0.007 45.208 45.100 0.169 0.000 0.641 48 G HN 0.095 nan 8.290 nan 0.000 0.527 49 V N 2.999 122.948 119.914 0.058 0.000 2.229 49 V HA 0.339 4.459 4.120 0.000 0.000 0.245 49 V C 1.744 177.877 176.094 0.064 0.000 1.243 49 V CA 1.130 63.404 62.300 -0.043 0.000 1.176 49 V CB -0.124 31.644 31.823 -0.091 0.000 1.323 49 V HN 0.632 nan 8.190 nan 0.000 0.499 50 T N 0.671 115.281 114.554 0.093 0.000 3.081 50 T HA 0.161 4.511 4.350 0.000 0.000 0.250 50 T C 0.793 175.487 174.700 -0.009 0.000 1.100 50 T CA -0.022 62.106 62.100 0.047 0.000 1.038 50 T CB 0.083 68.983 68.868 0.053 0.000 0.962 50 T HN 0.501 nan 8.240 nan 0.000 0.516 51 R N 0.835 121.295 120.500 -0.066 0.000 2.254 51 R HA 0.485 4.825 4.340 0.000 0.000 0.318 51 R C 0.924 177.155 176.300 -0.115 0.000 1.031 51 R CA -0.442 55.548 56.100 -0.182 0.000 0.905 51 R CB 1.501 31.485 30.300 -0.526 0.000 1.050 51 R HN -0.047 nan 8.270 nan 0.000 0.456 52 V N 2.927 122.796 119.914 -0.075 0.000 2.332 52 V HA -0.239 3.881 4.120 0.000 0.000 0.248 52 V C 2.245 178.321 176.094 -0.030 0.000 1.055 52 V CA 2.495 64.771 62.300 -0.039 0.000 1.038 52 V CB -0.598 31.210 31.823 -0.025 0.000 0.651 52 V HN 1.115 nan 8.190 nan 0.000 0.450 53 G N -1.661 107.118 108.800 -0.036 0.000 2.432 53 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 53 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 53 G C 1.328 176.286 174.900 0.096 0.000 1.135 53 G CA 0.922 46.031 45.100 0.016 0.000 0.767 53 G HN 0.644 nan 8.290 nan 0.000 0.550 54 H N -0.008 119.046 119.070 -0.027 0.000 2.326 54 H HA 0.045 4.601 4.556 0.000 0.000 0.301 54 H C 2.972 178.217 175.328 -0.138 0.000 1.081 54 H CA 0.659 56.682 56.048 -0.042 0.000 1.334 54 H CB 0.167 29.949 29.762 0.033 0.000 1.385 54 H HN 0.225 nan 8.280 nan 0.000 0.504 55 R N 0.544 121.020 120.500 -0.040 0.000 2.096 55 R HA -0.143 4.198 4.340 0.000 0.000 0.235 55 R C 2.248 178.444 176.300 -0.173 0.000 1.127 55 R CA 1.211 57.162 56.100 -0.248 0.000 0.968 55 R CB -0.072 30.104 30.300 -0.206 0.000 0.861 55 R HN 0.263 nan 8.270 nan 0.000 0.440 56 E N 1.048 121.209 120.200 -0.066 0.000 2.072 56 E HA -0.141 4.209 4.350 0.000 0.000 0.191 56 E C 1.495 178.082 176.600 -0.021 0.000 0.985 56 E CA 1.318 57.700 56.400 -0.031 0.000 0.801 56 E CB -0.135 29.562 29.700 -0.005 0.000 0.750 56 E HN 0.164 nan 8.360 nan 0.000 0.452 57 N N -0.043 118.644 118.700 -0.022 0.000 2.244 57 N HA -0.058 4.682 4.740 0.000 0.000 0.183 57 N C 1.848 177.332 175.510 -0.042 0.000 1.016 57 N CA 0.835 53.870 53.050 -0.025 0.000 0.866 57 N CB -0.130 38.337 38.487 -0.034 0.000 0.980 57 N HN 0.276 nan 8.380 nan 0.000 0.430 58 I N 0.817 121.335 120.570 -0.086 0.000 2.179 58 I HA -0.252 3.919 4.170 0.000 0.000 0.242 58 I C 2.381 178.569 176.117 0.119 0.000 1.088 58 I CA 1.107 62.394 61.300 -0.023 0.000 1.357 58 I CB -0.139 37.764 38.000 -0.161 0.000 1.051 58 I HN 0.074 nan 8.210 nan 0.000 0.409 59 E N 1.500 121.716 120.200 0.027 0.000 2.058 59 E HA -0.232 4.118 4.350 0.000 0.000 0.194 59 E C 2.227 178.888 176.600 0.103 0.000 0.997 59 E CA 1.626 58.076 56.400 0.085 0.000 0.801 59 E CB -0.108 29.620 29.700 0.046 0.000 0.746 59 E HN 0.242 nan 8.360 nan 0.000 0.450 60 R N -0.163 120.381 120.500 0.074 0.000 2.083 60 R HA -0.086 4.254 4.340 0.000 0.000 0.237 60 R C 2.431 178.803 176.300 0.120 0.000 1.137 60 R CA 1.440 57.585 56.100 0.076 0.000 0.951 60 R CB -0.522 29.808 30.300 0.049 0.000 0.851 60 R HN 0.284 nan 8.270 nan 0.000 0.434 61 A N 1.020 123.942 122.820 0.169 0.000 1.933 61 A HA -0.119 4.201 4.320 0.000 0.000 0.218 61 A C 2.168 179.968 177.584 0.361 0.000 1.175 61 A CA 1.061 53.272 52.037 0.291 0.000 0.628 61 A CB -0.498 18.707 19.000 0.343 0.000 0.814 61 A HN 0.186 nan 8.150 nan 0.000 0.444 62 L N -1.277 120.148 121.223 0.337 0.000 1.989 62 L HA -0.223 4.117 4.340 0.000 0.000 0.211 62 L C 2.853 179.766 176.870 0.072 0.000 1.071 62 L CA 1.739 56.675 54.840 0.160 0.000 0.749 62 L CB -0.449 41.696 42.059 0.144 0.000 0.890 62 L HN 0.353 nan 8.230 nan 0.000 0.431 63 R N -0.365 120.185 120.500 0.083 0.000 2.133 63 R HA -0.238 4.102 4.340 0.000 0.000 0.247 63 R C 1.988 178.313 176.300 0.041 0.000 1.151 63 R CA 1.370 57.499 56.100 0.049 0.000 0.971 63 R CB 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