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_C DATA FIRST_RESID 2 DATA SEQUENCE LQLWSKFDVG DWLESIHLGE HRDRFEDHEI EGAHLPALTK EDFVELGVTR DATA SEQUENCE VGHRENIERA LR 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 0.000 176.444 176.870 -0.710 0.000 1.165 2 L CA 0.000 54.041 54.840 -1.331 0.000 0.813 2 L CB 0.000 41.496 42.059 -0.938 0.000 0.961 3 Q N 1.016 120.590 119.800 -0.376 0.000 2.308 3 Q HA -0.083 4.257 4.340 -0.000 0.000 0.209 3 Q C 1.621 177.559 176.000 -0.104 0.000 0.985 3 Q CA 1.508 57.191 55.803 -0.199 0.000 0.881 3 Q CB 0.026 28.684 28.738 -0.133 0.000 0.917 3 Q HN 0.564 nan 8.270 nan 0.000 0.443 4 L N -1.522 119.671 121.223 -0.050 0.000 2.693 4 L HA 0.149 4.489 4.340 -0.000 0.000 0.235 4 L C -0.073 176.921 176.870 0.208 0.000 1.127 4 L CA -0.574 54.305 54.840 0.066 0.000 0.914 4 L CB 0.090 42.196 42.059 0.078 0.000 1.193 4 L HN 0.089 nan 8.230 nan 0.000 0.502 5 W N 2.132 123.386 121.300 -0.078 0.000 2.251 5 W HA 0.118 4.778 4.660 -0.000 0.000 0.327 5 W C 1.276 177.753 176.519 -0.069 0.000 1.361 5 W CA -0.902 56.401 57.345 -0.069 0.000 1.234 5 W CB 0.246 29.641 29.460 -0.109 0.000 1.212 5 W HN 0.049 nan 8.180 nan 0.000 0.557 6 S N 2.638 118.429 115.700 0.151 0.000 2.671 6 S HA 0.267 4.737 4.470 -0.000 0.000 0.272 6 S C 1.221 175.814 174.600 -0.011 0.000 1.174 6 S CA -0.393 57.846 58.200 0.065 0.000 1.004 6 S CB 1.074 64.356 63.200 0.137 0.000 1.077 6 S HN 0.542 nan 8.310 nan 0.000 0.553 7 K N -0.481 119.811 120.400 -0.180 0.000 2.283 7 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 7 K C 1.292 177.716 176.600 -0.292 0.000 1.048 7 K CA 1.229 57.368 56.287 -0.246 0.000 0.948 7 K CB -0.625 31.653 32.500 -0.371 0.000 0.742 7 K HN 0.526 nan 8.250 nan 0.000 0.458 8 F N 2.613 122.583 119.950 0.033 0.000 2.293 8 F HA -0.027 4.500 4.527 -0.000 0.000 0.297 8 F C 1.874 177.640 175.800 -0.056 0.000 1.089 8 F CA 0.845 58.845 58.000 0.000 0.000 1.377 8 F CB -0.336 38.656 39.000 -0.014 0.000 1.051 8 F HN 0.002 nan 8.300 nan 0.000 0.511 9 D N 0.200 120.615 120.400 0.025 0.000 2.144 9 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 9 D C 2.574 178.717 176.300 -0.261 0.000 0.978 9 D CA 1.105 54.955 54.000 -0.250 0.000 0.833 9 D CB -0.499 40.017 40.800 -0.472 0.000 0.961 9 D HN 0.103 nan 8.370 nan 0.000 0.470 10 V N 1.272 121.180 119.914 -0.010 0.000 2.295 10 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 10 V C 2.594 178.804 176.094 0.193 0.000 1.049 10 V CA 2.115 64.540 62.300 0.209 0.000 1.024 10 V CB -1.006 30.996 31.823 0.297 0.000 0.648 10 V HN 0.234 nan 8.190 nan 0.000 0.447 11 G N -0.295 108.562 108.800 0.096 0.000 2.446 11 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 11 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 11 G C 1.254 176.162 174.900 0.014 0.000 1.168 11 G CA 1.092 46.224 45.100 0.054 0.000 0.771 11 G HN 0.514 nan 8.290 nan 0.000 0.551 12 D N -0.354 120.048 120.400 0.003 0.000 2.144 12 D HA -0.114 4.525 4.640 -0.000 0.000 0.199 12 D C 1.901 178.176 176.300 -0.041 0.000 0.984 12 D CA 0.832 54.808 54.000 -0.040 0.000 0.834 12 D CB -0.324 40.434 40.800 -0.071 0.000 0.955 12 D HN 0.568 nan 8.370 nan 0.000 0.465 13 W N 1.676 122.837 121.300 -0.232 0.000 2.381 13 W HA -0.067 4.593 4.660 -0.000 0.000 0.301 13 W C 1.980 178.428 176.519 -0.119 0.000 1.205 13 W CA 0.847 58.082 57.345 -0.183 0.000 1.285 13 W CB -0.465 28.890 29.460 -0.176 0.000 1.133 13 W HN -0.117 nan 8.180 nan 0.000 0.521 14 L N 0.555 121.652 121.223 -0.210 0.000 2.046 14 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 14 L C 2.544 179.175 176.870 -0.398 0.000 1.077 14 L CA 1.841 56.404 54.840 -0.462 0.000 0.747 14 L CB -0.875 40.986 42.059 -0.330 0.000 0.896 14 L HN 0.037 nan 8.230 nan 0.000 0.432 15 E N -0.163 119.880 120.200 -0.261 0.000 2.077 15 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 15 E C 2.312 178.706 176.600 -0.342 0.000 0.989 15 E CA 1.650 57.908 56.400 -0.236 0.000 0.800 15 E CB -0.094 29.518 29.700 -0.147 0.000 0.746 15 E HN 0.550 nan 8.360 nan 0.000 0.452 16 S N 1.367 116.863 115.700 -0.340 0.000 2.419 16 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 16 S C 1.867 176.115 174.600 -0.586 0.000 1.019 16 S CA 1.118 59.092 58.200 -0.378 0.000 0.982 16 S CB -0.656 62.413 63.200 -0.219 0.000 0.789 16 S HN 0.432 nan 8.310 nan 0.000 0.490 17 I N -2.272 117.922 120.570 -0.627 0.000 3.874 17 I HA 0.482 4.652 4.170 -0.000 0.000 0.331 17 I C -0.233 175.628 176.117 -0.426 0.000 1.489 17 I CA -0.782 60.187 61.300 -0.552 0.000 1.187 17 I CB -1.232 36.435 38.000 -0.553 0.000 1.150 17 I HN 0.130 nan 8.210 nan 0.000 0.412 18 H N 0.148 119.078 119.070 -0.233 0.000 2.820 18 H HA -0.129 4.427 4.556 -0.000 0.000 0.295 18 H C 0.158 175.338 175.328 -0.246 0.000 1.187 18 H CA 0.700 56.628 56.048 -0.200 0.000 1.144 18 H CB -2.019 27.648 29.762 -0.159 0.000 1.354 18 H HN 0.515 nan 8.280 nan 0.000 0.395 19 L N -0.522 120.557 121.223 -0.241 0.000 3.218 19 L HA 0.270 4.610 4.340 -0.000 0.000 0.279 19 L C 2.139 178.880 176.870 -0.215 0.000 1.287 19 L CA 0.417 55.110 54.840 -0.244 0.000 1.024 19 L CB 0.606 42.526 42.059 -0.231 0.000 1.409 19 L HN 0.518 nan 8.230 nan 0.000 0.580 20 G N 0.638 109.325 108.800 -0.189 0.000 2.499 20 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.221 20 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.221 20 G C 1.306 176.129 174.900 -0.128 0.000 1.109 20 G CA 0.957 45.972 45.100 -0.141 0.000 0.749 20 G HN 0.718 nan 8.290 nan 0.000 0.568 21 E N -0.385 119.693 120.200 -0.203 0.000 2.338 21 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 21 E C 1.400 177.863 176.600 -0.228 0.000 1.007 21 E CA 0.848 57.109 56.400 -0.231 0.000 0.849 21 E CB -0.322 29.180 29.700 -0.329 0.000 0.774 21 E HN 0.513 nan 8.360 nan 0.000 0.506 22 H N 0.766 119.826 119.070 -0.017 0.000 2.622 22 H HA 0.147 4.703 4.556 -0.000 0.000 0.269 22 H C 2.014 177.368 175.328 0.042 0.000 0.977 22 H CA 0.832 56.911 56.048 0.050 0.000 1.179 22 H CB 0.236 30.000 29.762 0.003 0.000 1.458 22 H HN 0.340 nan 8.280 nan 0.000 0.531 23 R N 1.003 121.533 120.500 0.050 0.000 2.096 23 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 23 R C 0.929 177.330 176.300 0.170 0.000 1.127 23 R CA 1.771 57.906 56.100 0.058 0.000 0.968 23 R CB -0.118 30.188 30.300 0.009 0.000 0.861 23 R HN -0.012 nan 8.270 nan 0.000 0.440 24 D N 0.643 121.135 120.400 0.154 0.000 2.117 24 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 24 D C 2.021 178.449 176.300 0.213 0.000 0.987 24 D CA 1.309 55.403 54.000 0.157 0.000 0.829 24 D CB -0.215 40.655 40.800 0.117 0.000 0.961 24 D HN 0.230 nan 8.370 nan 0.000 0.460 25 R N -0.378 120.290 120.500 0.280 0.000 2.092 25 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 25 R C 2.093 178.629 176.300 0.394 0.000 1.119 25 R CA 0.811 57.107 56.100 0.327 0.000 0.970 25 R CB -0.517 29.985 30.300 0.336 0.000 0.864 25 R HN 0.040 nan 8.270 nan 0.000 0.440 26 F N 0.883 120.934 119.950 0.169 0.000 2.186 26 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 26 F C 2.322 178.194 175.800 0.120 0.000 1.090 26 F CA 1.715 59.803 58.000 0.148 0.000 1.307 26 F CB -0.454 38.637 39.000 0.151 0.000 1.019 26 F HN 0.215 nan 8.300 nan 0.000 0.489 27 E N 0.034 120.401 120.200 0.277 0.000 2.077 27 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 27 E C 1.848 178.492 176.600 0.073 0.000 0.989 27 E CA 1.497 57.957 56.400 0.100 0.000 0.800 27 E CB -0.184 29.555 29.700 0.065 0.000 0.746 27 E HN 0.287 nan 8.360 nan 0.000 0.452 28 D N -0.306 120.162 120.400 0.113 0.000 2.178 28 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 28 D C 1.434 177.714 176.300 -0.035 0.000 0.980 28 D CA 1.071 55.094 54.000 0.038 0.000 0.842 28 D CB -0.074 40.753 40.800 0.045 0.000 0.948 28 D HN 0.297 nan 8.370 nan 0.000 0.472 29 H N 0.232 119.306 119.070 0.008 0.000 2.533 29 H HA 0.099 4.655 4.556 -0.000 0.000 0.271 29 H C -0.006 175.315 175.328 -0.011 0.000 1.000 29 H CA 0.492 56.523 56.048 -0.029 0.000 1.149 29 H CB 0.177 29.883 29.762 -0.093 0.000 1.375 29 H HN 0.332 nan 8.280 nan 0.000 0.582 30 E N 0.791 121.041 120.200 0.083 0.000 2.252 30 E HA -0.184 4.166 4.350 -0.000 0.000 0.218 30 E C -0.406 176.268 176.600 0.123 0.000 1.253 30 E CA 0.047 56.479 56.400 0.052 0.000 0.705 30 E CB -1.095 28.626 29.700 0.035 0.000 1.172 30 E HN 0.353 nan 8.360 nan 0.000 0.369 31 I N 1.746 122.403 120.570 0.145 0.000 2.452 31 I HA 0.098 4.268 4.170 -0.000 0.000 0.287 31 I C 1.094 177.256 176.117 0.075 0.000 1.079 31 I CA 0.599 62.023 61.300 0.207 0.000 1.387 31 I CB 0.474 38.590 38.000 0.193 0.000 1.404 31 I HN 0.121 nan 8.210 nan 0.000 0.522 32 E N 3.359 123.428 120.200 -0.218 0.000 2.232 32 E HA 0.416 4.766 4.350 -0.000 0.000 0.264 32 E C 1.130 177.609 176.600 -0.202 0.000 0.973 32 E CA -0.618 55.600 56.400 -0.303 0.000 0.849 32 E CB 1.245 30.603 29.700 -0.570 0.000 1.198 32 E HN 0.681 nan 8.360 nan 0.000 0.407 33 G N 1.023 109.806 108.800 -0.029 0.000 2.469 33 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.219 33 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.219 33 G C 1.410 176.176 174.900 -0.224 0.000 1.150 33 G CA 1.110 46.159 45.100 -0.085 0.000 0.763 33 G HN 0.551 nan 8.290 nan 0.000 0.561 34 A N 0.272 122.962 122.820 -0.217 0.000 2.024 34 A HA -0.065 4.254 4.320 -0.000 0.000 0.220 34 A C 2.005 179.591 177.584 0.004 0.000 1.164 34 A CA 1.732 53.690 52.037 -0.132 0.000 0.643 34 A CB -0.678 18.275 19.000 -0.079 0.000 0.806 34 A HN 0.670 nan 8.150 nan 0.000 0.451 35 H N -0.647 118.385 119.070 -0.062 0.000 2.470 35 H HA 0.077 4.633 4.556 -0.000 0.000 0.289 35 H C 1.864 177.149 175.328 -0.071 0.000 1.033 35 H CA 0.583 56.591 56.048 -0.066 0.000 1.331 35 H CB -0.099 29.628 29.762 -0.059 0.000 1.414 35 H HN 0.381 nan 8.280 nan 0.000 0.545 36 L N 0.841 122.102 121.223 0.064 0.000 1.978 36 L HA -0.172 4.168 4.340 -0.000 0.000 0.218 36 L C -0.408 176.492 176.870 0.050 0.000 1.075 36 L CA 1.444 56.326 54.840 0.071 0.000 0.767 36 L CB -1.551 40.508 42.059 -0.000 0.000 0.890 36 L HN 0.266 nan 8.230 nan 0.000 0.434 37 P HA -0.148 nan 4.420 nan 0.000 0.219 37 P C 1.005 178.312 177.300 0.011 0.000 1.146 37 P CA 1.597 64.701 63.100 0.007 0.000 0.808 37 P CB 0.004 31.680 31.700 -0.039 0.000 0.779 38 A N -1.465 121.345 122.820 -0.016 0.000 2.238 38 A HA 0.113 4.432 4.320 -0.000 0.000 0.210 38 A C 0.890 178.416 177.584 -0.096 0.000 1.179 38 A CA -0.084 51.927 52.037 -0.043 0.000 0.827 38 A CB -0.835 18.134 19.000 -0.052 0.000 0.856 38 A HN 0.096 nan 8.150 nan 0.000 0.488 39 L N 1.841 122.970 121.223 -0.156 0.000 2.490 39 L HA 0.158 4.498 4.340 -0.000 0.000 0.274 39 L C 1.119 177.830 176.870 -0.266 0.000 1.201 39 L CA -0.015 54.596 54.840 -0.381 0.000 0.869 39 L CB 0.705 42.261 42.059 -0.837 0.000 1.123 39 L HN 0.454 nan 8.230 nan 0.000 0.484 40 T N -1.050 113.360 114.554 -0.240 0.000 2.923 40 T HA 0.218 4.568 4.350 -0.000 0.000 0.281 40 T C 0.859 175.596 174.700 0.061 0.000 0.995 40 T CA -0.868 61.206 62.100 -0.042 0.000 0.985 40 T CB 1.736 70.578 68.868 -0.043 0.000 1.114 40 T HN 0.644 nan 8.240 nan 0.000 0.548 41 K N 0.178 120.676 120.400 0.163 0.000 2.063 41 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 41 K C 1.794 178.468 176.600 0.123 0.000 1.048 41 K CA 1.798 58.215 56.287 0.218 0.000 0.928 41 K CB -0.251 32.322 32.500 0.122 0.000 0.713 41 K HN 0.633 nan 8.250 nan 0.000 0.442 42 E N 1.147 121.368 120.200 0.035 0.000 2.110 42 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 42 E C 1.703 178.269 176.600 -0.057 0.000 0.988 42 E CA 1.480 57.876 56.400 -0.006 0.000 0.804 42 E CB -0.159 29.527 29.700 -0.023 0.000 0.745 42 E HN 0.387 nan 8.360 nan 0.000 0.458 43 D N -0.378 119.943 120.400 -0.131 0.000 2.097 43 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 43 D C 1.666 177.793 176.300 -0.288 0.000 0.984 43 D CA 0.800 54.638 54.000 -0.269 0.000 0.826 43 D CB -0.310 40.246 40.800 -0.407 0.000 0.973 43 D HN 0.146 nan 8.370 nan 0.000 0.460 44 F N 0.920 120.799 119.950 -0.119 0.000 2.126 44 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 44 F C 2.539 178.280 175.800 -0.099 0.000 1.096 44 F CA 0.511 58.450 58.000 -0.102 0.000 1.255 44 F CB -0.828 38.160 39.000 -0.020 0.000 0.997 44 F HN -0.160 nan 8.300 nan 0.000 0.479 45 V N -0.425 119.555 119.914 0.110 0.000 2.358 45 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 45 V C 2.329 178.419 176.094 -0.007 0.000 1.047 45 V CA 1.949 64.279 62.300 0.051 0.000 1.035 45 V CB -0.501 31.344 31.823 0.038 0.000 0.658 45 V HN 0.320 nan 8.190 nan 0.000 0.452 46 E N -0.128 120.026 120.200 -0.076 0.000 2.110 46 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 46 E C 1.989 178.454 176.600 -0.224 0.000 0.988 46 E CA 0.991 57.312 56.400 -0.132 0.000 0.804 46 E CB -0.069 29.519 29.700 -0.186 0.000 0.745 46 E HN 0.538 nan 8.360 nan 0.000 0.458 47 L N -0.690 120.359 121.223 -0.291 0.000 2.610 47 L HA 0.067 4.407 4.340 -0.000 0.000 0.232 47 L C 1.419 178.300 176.870 0.018 0.000 1.149 47 L CA 0.519 55.173 54.840 -0.310 0.000 0.872 47 L CB 0.037 41.760 42.059 -0.561 0.000 0.992 47 L HN 0.357 nan 8.230 nan 0.000 0.447 48 G N -0.256 108.578 108.800 0.056 0.000 2.157 48 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 48 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 48 G C 0.272 175.268 174.900 0.161 0.000 0.979 48 G CA 0.026 45.218 45.100 0.154 0.000 0.650 48 G HN 0.115 nan 8.290 nan 0.000 0.529 49 V N 2.761 122.704 119.914 0.049 0.000 2.162 49 V HA 0.342 4.462 4.120 -0.000 0.000 0.255 49 V C 1.743 177.857 176.094 0.034 0.000 1.304 49 V CA 0.977 63.239 62.300 -0.063 0.000 1.198 49 V CB -0.002 31.789 31.823 -0.054 0.000 1.333 49 V HN 0.629 nan 8.190 nan 0.000 0.493 50 T N 0.631 115.218 114.554 0.055 0.000 3.081 50 T HA 0.134 4.484 4.350 -0.000 0.000 0.255 50 T C 0.833 175.511 174.700 -0.036 0.000 1.113 50 T CA 0.059 62.172 62.100 0.021 0.000 1.082 50 T CB 0.090 68.978 68.868 0.034 0.000 0.939 50 T HN 0.505 nan 8.240 nan 0.000 0.506 51 R N 0.968 121.406 120.500 -0.103 0.000 2.254 51 R HA 0.478 4.818 4.340 -0.000 0.000 0.318 51 R C 0.961 177.187 176.300 -0.123 0.000 1.031 51 R CA -0.440 55.550 56.100 -0.184 0.000 0.905 51 R CB 1.459 31.484 30.300 -0.458 0.000 1.050 51 R HN -0.053 nan 8.270 nan 0.000 0.456 52 V N 3.119 122.984 119.914 -0.081 0.000 2.324 52 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 52 V C 2.325 178.393 176.094 -0.044 0.000 1.060 52 V CA 2.516 64.782 62.300 -0.057 0.000 1.042 52 V CB -0.681 31.119 31.823 -0.037 0.000 0.650 52 V HN 1.131 nan 8.190 nan 0.000 0.450 53 G N -1.521 107.261 108.800 -0.031 0.000 2.440 53 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 53 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 53 G C 1.339 176.309 174.900 0.116 0.000 1.154 53 G CA 1.117 46.236 45.100 0.032 0.000 0.767 53 G HN 0.652 nan 8.290 nan 0.000 0.552 54 H N -0.009 119.034 119.070 -0.044 0.000 2.357 54 H HA 0.038 4.594 4.556 -0.000 0.000 0.301 54 H C 2.991 178.223 175.328 -0.161 0.000 1.082 54 H CA 0.637 56.653 56.048 -0.054 0.000 1.342 54 H CB 0.140 29.919 29.762 0.028 0.000 1.389 54 H HN 0.222 nan 8.280 nan 0.000 0.511 55 R N 0.746 121.183 120.500 -0.105 0.000 2.091 55 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 55 R C 2.081 178.238 176.300 -0.237 0.000 1.136 55 R CA 1.018 56.891 56.100 -0.378 0.000 0.959 55 R CB -0.044 30.016 30.300 -0.400 0.000 0.856 55 R HN 0.427 nan 8.270 nan 0.000 0.437 56 E N 0.534 120.672 120.200 -0.103 0.000 2.106 56 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 56 E C 1.649 178.233 176.600 -0.027 0.000 0.984 56 E CA 0.838 57.208 56.400 -0.050 0.000 0.806 56 E CB -0.275 29.413 29.700 -0.019 0.000 0.750 56 E HN 0.296 nan 8.360 nan 0.000 0.458 57 N N 0.793 119.477 118.700 -0.026 0.000 2.188 57 N HA -0.070 4.670 4.740 -0.000 0.000 0.184 57 N C 2.055 177.545 175.510 -0.033 0.000 1.018 57 N CA 0.602 53.634 53.050 -0.029 0.000 0.858 57 N CB -0.185 38.273 38.487 -0.049 0.000 0.989 57 N HN 0.218 nan 8.380 nan 0.000 0.426 58 I N 1.525 122.063 120.570 -0.053 0.000 2.163 58 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 58 I C 1.992 178.223 176.117 0.189 0.000 1.081 58 I CA 1.128 62.461 61.300 0.055 0.000 1.353 58 I CB -0.223 37.809 38.000 0.052 0.000 1.054 58 I HN 0.132 nan 8.210 nan 0.000 0.407 59 E N 0.414 120.665 120.200 0.086 0.000 2.085 59 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 59 E C 2.276 178.947 176.600 0.118 0.000 0.994 59 E CA 1.182 57.652 56.400 0.117 0.000 0.801 59 E CB -0.222 29.510 29.700 0.054 0.000 0.743 59 E HN 0.359 nan 8.360 nan 0.000 0.453 60 R N 0.647 121.198 120.500 0.085 0.000 2.075 60 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 60 R C 2.301 178.676 176.300 0.125 0.000 1.126 60 R CA 1.254 57.403 56.100 0.081 0.000 0.963 60 R CB -0.189 30.141 30.300 0.050 0.000 0.858 60 R HN 0.158 nan 8.270 nan 0.000 0.435 61 A N 0.867 123.789 122.820 0.171 0.000 1.902 61 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 61 A C 2.004 179.819 177.584 0.384 0.000 1.181 61 A CA 1.070 53.276 52.037 0.282 0.000 0.623 61 A CB -0.475 18.687 19.000 0.270 0.000 0.818 61 A HN 0.293 nan 8.150 nan 0.000 0.443 62 L N -1.667 119.776 121.223 0.367 0.000 2.261 62 L HA -0.106 4.234 4.340 -0.000 0.000 0.216 62 L C 0.914 177.842 176.870 0.096 0.000 1.114 62 L CA 1.198 56.151 54.840 0.188 0.000 0.777 62 L CB -0.547 41.598 42.059 0.143 0.000 0.910 62 L HN 0.438 nan 8.230 nan 0.000 0.440 63 R N 0.000 120.569 120.500 0.114 0.000 0.000 63 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 63 R CA 0.000 56.144 56.100 0.074 0.000 0.000 63 R CB 0.000 30.332 30.300 0.054 0.000 0.000 63 R HN 0.000 nan 8.270 nan 0.000 0.000