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 4otb_1_K DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 I N 1.238 121.809 120.570 0.001 0.000 2.468 2 I HA 0.673 4.844 4.170 0.001 0.000 0.284 2 I C -0.277 175.841 176.117 0.001 0.000 1.038 2 I CA -0.638 60.662 61.300 -0.000 0.000 1.083 2 I CB 2.011 40.011 38.000 0.000 0.000 1.223 2 I HN 0.550 nan 8.210 nan 0.000 0.443 3 A N 5.999 128.818 122.820 -0.002 0.000 2.304 3 A HA 0.638 4.959 4.320 0.001 0.000 0.323 3 A C -0.681 176.898 177.584 -0.010 0.000 1.195 3 A CA -0.478 51.558 52.037 -0.001 0.000 0.826 3 A CB 1.435 20.434 19.000 -0.002 0.000 1.184 3 A HN 0.723 nan 8.150 nan 0.000 0.496 4 Q N 2.556 122.356 119.800 -0.001 0.000 2.339 4 Q HA 0.585 4.926 4.340 0.001 0.000 0.268 4 Q C -1.676 174.315 176.000 -0.014 0.000 1.027 4 Q CA -0.367 55.419 55.803 -0.028 0.000 0.759 4 Q CB 0.832 29.563 28.738 -0.011 0.000 1.244 4 Q HN 0.707 nan 8.270 nan 0.000 0.464 5 I N 3.013 123.544 120.570 -0.065 0.000 2.359 5 I HA 0.269 4.440 4.170 0.001 0.000 0.294 5 I C -0.656 175.389 176.117 -0.119 0.000 0.987 5 I CA -0.668 60.612 61.300 -0.034 0.000 1.225 5 I CB 1.320 39.299 38.000 -0.034 0.000 1.366 5 I HN 0.591 nan 8.210 nan 0.000 0.466 6 H N 6.335 125.362 119.070 -0.072 0.000 2.541 6 H HA 0.609 5.166 4.556 0.001 0.000 0.316 6 H C -0.472 174.757 175.328 -0.165 0.000 1.043 6 H CA -0.440 55.541 56.048 -0.112 0.000 1.232 6 H CB 0.937 30.621 29.762 -0.129 0.000 1.406 6 H HN 0.471 nan 8.280 nan 0.000 0.469 7 I N 0.269 120.796 120.570 -0.072 0.000 2.785 7 I HA 0.444 4.615 4.170 0.001 0.000 0.302 7 I C -0.868 175.180 176.117 -0.116 0.000 1.069 7 I CA -1.245 59.992 61.300 -0.105 0.000 1.045 7 I CB 1.982 39.941 38.000 -0.070 0.000 1.236 7 I HN 0.312 nan 8.210 nan 0.000 0.429 8 L N 3.574 124.722 121.223 -0.125 0.000 2.426 8 L HA 0.176 4.517 4.340 0.001 0.000 0.271 8 L C 0.882 177.726 176.870 -0.044 0.000 1.169 8 L CA -0.142 54.650 54.840 -0.081 0.000 0.836 8 L CB 0.593 42.627 42.059 -0.041 0.000 1.112 8 L HN 0.758 nan 8.230 nan 0.000 0.465 9 E N 2.167 122.348 120.200 -0.032 0.000 2.437 9 E HA 0.200 4.551 4.350 0.001 0.000 0.263 9 E C 0.646 177.234 176.600 -0.020 0.000 1.030 9 E CA 0.395 56.778 56.400 -0.027 0.000 0.934 9 E CB 0.703 30.386 29.700 -0.029 0.000 0.943 9 E HN 0.808 nan 8.360 nan 0.000 0.444 10 G N 2.881 111.670 108.800 -0.018 0.000 2.813 10 G HA2 -0.154 3.806 3.960 0.001 0.000 0.194 10 G HA3 -0.154 3.806 3.960 0.001 0.000 0.194 10 G C 0.106 174.999 174.900 -0.012 0.000 1.010 10 G CA -0.463 44.629 45.100 -0.013 0.000 0.771 10 G HN 0.445 nan 8.290 nan 0.000 0.485 11 R N 1.605 122.096 120.500 -0.015 0.000 2.637 11 R HA 0.592 4.932 4.340 0.001 0.000 0.269 11 R C 0.868 177.160 176.300 -0.013 0.000 1.089 11 R CA 0.447 56.539 56.100 -0.014 0.000 1.177 11 R CB 0.723 31.013 30.300 -0.017 0.000 1.091 11 R HN 0.569 nan 8.270 nan 0.000 0.540 12 S N -0.385 115.309 115.700 -0.011 0.000 2.669 12 S HA 0.094 4.565 4.470 0.001 0.000 0.270 12 S C 0.447 175.039 174.600 -0.012 0.000 1.225 12 S CA -0.705 57.489 58.200 -0.011 0.000 0.991 12 S CB 0.973 64.168 63.200 -0.008 0.000 0.987 12 S HN 0.424 nan 8.310 nan 0.000 0.552 13 D N 0.890 121.283 120.400 -0.011 0.000 2.144 13 D HA -0.044 4.597 4.640 0.001 0.000 0.199 13 D C 1.765 178.059 176.300 -0.011 0.000 0.984 13 D CA 1.414 55.407 54.000 -0.012 0.000 0.834 13 D CB -0.288 40.506 40.800 -0.011 0.000 0.955 13 D HN 0.717 nan 8.370 nan 0.000 0.465 14 E N 0.300 120.495 120.200 -0.010 0.000 2.106 14 E HA -0.117 4.234 4.350 0.001 0.000 0.192 14 E C 2.033 178.627 176.600 -0.009 0.000 0.984 14 E CA 0.656 57.051 56.400 -0.009 0.000 0.806 14 E CB -0.166 29.530 29.700 -0.007 0.000 0.750 14 E HN 0.339 nan 8.360 nan 0.000 0.458 15 Q N 0.367 120.161 119.800 -0.010 0.000 2.119 15 Q HA -0.101 4.240 4.340 0.001 0.000 0.201 15 Q C 1.745 177.737 176.000 -0.013 0.000 0.972 15 Q CA 1.159 56.956 55.803 -0.010 0.000 0.847 15 Q CB 0.070 28.801 28.738 -0.010 0.000 0.903 15 Q HN 0.192 nan 8.270 nan 0.000 0.433 16 K N 0.081 120.472 120.400 -0.015 0.000 2.243 16 K HA -0.105 4.216 4.320 0.001 0.000 0.201 16 K C 1.797 178.386 176.600 -0.017 0.000 1.051 16 K CA 0.663 56.939 56.287 -0.019 0.000 0.970 16 K CB 0.094 32.580 32.500 -0.023 0.000 0.755 16 K HN 0.203 nan 8.250 nan 0.000 0.465 17 E N 0.681 120.872 120.200 -0.014 0.000 2.107 17 E HA -0.122 4.229 4.350 0.001 0.000 0.191 17 E C 1.474 178.067 176.600 -0.011 0.000 0.982 17 E CA 1.080 57.473 56.400 -0.013 0.000 0.809 17 E CB 0.236 29.929 29.700 -0.011 0.000 0.756 17 E HN 0.102 nan 8.360 nan 0.000 0.459 18 T N 1.305 115.852 114.554 -0.010 0.000 2.737 18 T HA -0.139 4.212 4.350 0.001 0.000 0.265 18 T C 1.766 176.460 174.700 -0.010 0.000 1.038 18 T CA 1.053 63.148 62.100 -0.009 0.000 1.144 18 T CB -0.257 68.606 68.868 -0.007 0.000 0.866 18 T HN 0.130 nan 8.240 nan 0.000 0.434 19 L N 1.202 122.418 121.223 -0.012 0.000 2.013 19 L HA -0.044 4.296 4.340 0.001 0.000 0.212 19 L C 2.146 179.008 176.870 -0.013 0.000 1.073 19 L CA 1.684 56.516 54.840 -0.013 0.000 0.753 19 L CB -0.641 41.408 42.059 -0.017 0.000 0.890 19 L HN 0.293 nan 8.230 nan 0.000 0.432 20 I N -0.639 119.922 120.570 -0.015 0.000 2.286 20 I HA -0.304 3.867 4.170 0.001 0.000 0.248 20 I C 2.733 178.843 176.117 -0.011 0.000 1.115 20 I CA 1.635 62.926 61.300 -0.015 0.000 1.392 20 I CB -0.315 37.674 38.000 -0.017 0.000 1.065 20 I HN 0.408 nan 8.210 nan 0.000 0.418 21 R N 0.956 121.450 120.500 -0.010 0.000 2.057 21 R HA -0.130 4.211 4.340 0.001 0.000 0.229 21 R C 2.110 178.406 176.300 -0.006 0.000 1.136 21 R CA 1.219 57.314 56.100 -0.008 0.000 0.952 21 R CB -0.266 30.030 30.300 -0.007 0.000 0.848 21 R HN 0.164 nan 8.270 nan 0.000 0.430 22 E N 0.752 120.949 120.200 -0.006 0.000 2.023 22 E HA -0.166 4.185 4.350 0.001 0.000 0.196 22 E C 2.189 178.786 176.600 -0.004 0.000 1.003 22 E CA 1.661 58.058 56.400 -0.005 0.000 0.809 22 E CB -0.501 29.196 29.700 -0.004 0.000 0.755 22 E HN 0.254 nan 8.360 nan 0.000 0.449 23 V N 1.425 121.336 119.914 -0.005 0.000 2.469 23 V HA -0.222 3.899 4.120 0.001 0.000 0.251 23 V C 2.453 178.545 176.094 -0.004 0.000 1.064 23 V CA 1.772 64.069 62.300 -0.005 0.000 1.066 23 V CB -0.453 31.366 31.823 -0.007 0.000 0.667 23 V HN 0.177 nan 8.190 nan 0.000 0.461 24 S N -0.863 114.834 115.700 -0.006 0.000 2.383 24 S HA -0.188 4.283 4.470 0.001 0.000 0.227 24 S C 1.949 176.546 174.600 -0.003 0.000 1.026 24 S CA 1.441 59.638 58.200 -0.005 0.000 0.981 24 S CB -0.122 63.074 63.200 -0.006 0.000 0.818 24 S HN 0.693 nan 8.310 nan 0.000 0.472 25 E N 0.952 121.151 120.200 -0.003 0.000 2.076 25 E HA 0.044 4.395 4.350 0.001 0.000 0.190 25 E C 2.318 178.917 176.600 -0.001 0.000 0.979 25 E CA 0.767 57.166 56.400 -0.002 0.000 0.807 25 E CB -0.216 29.483 29.700 -0.002 0.000 0.761 25 E HN 0.459 nan 8.360 nan 0.000 0.454 26 A N 1.009 123.828 122.820 -0.001 0.000 1.948 26 A HA -0.213 4.108 4.320 0.001 0.000 0.220 26 A C 2.136 179.720 177.584 0.001 0.000 1.177 26 A CA 1.235 53.273 52.037 0.000 0.000 0.636 26 A CB -0.606 18.395 19.000 0.000 0.000 0.815 26 A HN 0.182 nan 8.150 nan 0.000 0.449 27 I N -1.328 119.242 120.570 0.000 0.000 2.233 27 I HA -0.173 3.997 4.170 0.001 0.000 0.243 27 I C 2.832 178.949 176.117 0.000 0.000 1.093 27 I CA 1.320 62.620 61.300 0.001 0.000 1.380 27 I CB -0.348 37.652 38.000 0.000 0.000 1.067 27 I HN 0.413 nan 8.210 nan 0.000 0.413 28 S N 1.198 116.898 115.700 -0.000 0.000 2.353 28 S HA -0.270 4.201 4.470 0.001 0.000 0.222 28 S C 2.271 176.871 174.600 -0.000 0.000 1.035 28 S CA 2.100 60.299 58.200 -0.001 0.000 1.025 28 S CB -0.285 62.914 63.200 -0.001 0.000 0.902 28 S HN 0.451 nan 8.310 nan 0.000 0.440 29 R N -0.001 120.499 120.500 0.000 0.000 2.115 29 R HA 0.109 4.449 4.340 0.001 0.000 0.226 29 R C 2.257 178.558 176.300 0.001 0.000 1.100 29 R CA 1.708 57.808 56.100 0.000 0.000 0.980 29 R CB -0.763 29.537 30.300 0.000 0.000 0.875 29 R HN 0.295 nan 8.270 nan 0.000 0.445 30 S N 0.744 116.445 115.700 0.001 0.000 2.402 30 S HA 0.080 4.551 4.470 0.001 0.000 0.229 30 S C 1.554 176.155 174.600 0.002 0.000 1.021 30 S CA 0.970 59.171 58.200 0.002 0.000 0.974 30 S CB 0.046 63.247 63.200 0.002 0.000 0.800 30 S HN 0.352 nan 8.310 nan 0.000 0.484 31 L N 0.416 121.640 121.223 0.002 0.000 2.766 31 L HA 0.278 4.619 4.340 0.001 0.000 0.242 31 L C 0.125 176.995 176.870 0.001 0.000 1.136 31 L CA -0.027 54.813 54.840 0.002 0.000 0.933 31 L CB 0.031 42.091 42.059 0.002 0.000 1.241 31 L HN 0.079 nan 8.230 nan 0.000 0.522 32 D N 1.632 122.033 120.400 0.001 0.000 2.772 32 D HA -0.163 4.477 4.640 0.001 0.000 0.233 32 D C 0.211 176.512 176.300 0.000 0.000 1.143 32 D CA 0.873 54.873 54.000 0.001 0.000 0.700 32 D CB -0.211 40.589 40.800 0.001 0.000 1.076 32 D HN 0.398 nan 8.370 nan 0.000 0.430 33 A N 0.750 123.570 122.820 0.000 0.000 2.312 33 A HA 0.673 4.994 4.320 0.001 0.000 0.328 33 A C -2.246 175.338 177.584 -0.000 0.000 1.158 33 A CA -1.118 50.919 52.037 0.000 0.000 0.821 33 A CB 1.131 20.131 19.000 0.000 0.000 1.170 33 A HN 0.031 nan 8.150 nan 0.000 0.490 34 P HA 0.024 nan 4.420 nan 0.000 0.267 34 P C 0.793 178.092 177.300 -0.001 0.000 1.209 34 P CA -0.181 62.918 63.100 -0.001 0.000 0.763 34 P CB 0.726 32.426 31.700 -0.001 0.000 0.816 35 L N 4.515 125.737 121.223 -0.002 0.000 2.081 35 L HA -0.203 4.138 4.340 0.001 0.000 0.212 35 L C 2.510 179.379 176.870 -0.003 0.000 1.080 35 L CA 2.813 57.651 54.840 -0.002 0.000 0.754 35 L CB -1.467 40.591 42.059 -0.002 0.000 0.893 35 L HN 0.521 nan 8.230 nan 0.000 0.433 36 T N -3.428 111.125 114.554 -0.003 0.000 2.977 36 T HA -0.134 4.217 4.350 0.001 0.000 0.271 36 T C 1.814 176.512 174.700 -0.003 0.000 1.105 36 T CA 1.396 63.494 62.100 -0.003 0.000 1.116 36 T CB -0.564 68.302 68.868 -0.002 0.000 0.878 36 T HN 0.583 nan 8.240 nan 0.000 0.509 37 S N 0.019 115.717 115.700 -0.002 0.000 2.503 37 S HA 0.258 4.729 4.470 0.001 0.000 0.217 37 S C 0.603 175.201 174.600 -0.003 0.000 0.999 37 S CA -0.374 57.825 58.200 -0.002 0.000 0.914 37 S CB -0.334 62.865 63.200 -0.001 0.000 0.782 37 S HN 0.346 nan 8.310 nan 0.000 0.520 38 V N 3.314 123.226 119.914 -0.003 0.000 2.637 38 V HA 0.338 4.459 4.120 0.001 0.000 0.296 38 V C 0.319 176.410 176.094 -0.005 0.000 1.046 38 V CA -0.074 62.224 62.300 -0.004 0.000 1.066 38 V CB 0.290 32.110 31.823 -0.004 0.000 0.968 38 V HN 0.406 nan 8.190 nan 0.000 0.483 39 R N 3.485 123.981 120.500 -0.006 0.000 2.502 39 R HA 0.645 4.986 4.340 0.001 0.000 0.300 39 R C -1.516 174.777 176.300 -0.012 0.000 0.984 39 R CA -0.559 55.536 56.100 -0.009 0.000 0.882 39 R CB 2.131 32.426 30.300 -0.008 0.000 1.180 39 R HN 0.508 nan 8.270 nan 0.000 0.444 40 V N 4.819 124.724 119.914 -0.015 0.000 2.628 40 V HA 0.598 4.719 4.120 0.001 0.000 0.306 40 V C 0.077 176.153 176.094 -0.030 0.000 1.045 40 V CA -0.773 61.514 62.300 -0.021 0.000 0.905 40 V CB 2.407 34.218 31.823 -0.020 0.000 0.997 40 V HN 0.605 nan 8.190 nan 0.000 0.436 41 I N 4.598 125.143 120.570 -0.042 0.000 2.478 41 I HA 0.489 4.660 4.170 0.001 0.000 0.287 41 I C -0.831 175.233 176.117 -0.088 0.000 1.042 41 I CA -0.301 60.964 61.300 -0.059 0.000 1.067 41 I CB 2.024 39.987 38.000 -0.062 0.000 1.233 41 I HN 0.417 nan 8.210 nan 0.000 0.431 42 I N 5.172 125.689 120.570 -0.089 0.000 2.359 42 I HA 0.369 4.540 4.170 0.001 0.000 0.294 42 I C -0.261 175.769 176.117 -0.146 0.000 0.987 42 I CA -0.178 61.056 61.300 -0.110 0.000 1.225 42 I CB 1.843 39.798 38.000 -0.075 0.000 1.366 42 I HN 0.481 nan 8.210 nan 0.000 0.466 43 T N 5.228 119.646 114.554 -0.227 0.000 2.847 43 T HA 0.284 4.635 4.350 0.001 0.000 0.291 43 T C -0.422 174.182 174.700 -0.161 0.000 0.998 43 T CA -0.660 61.292 62.100 -0.246 0.000 0.967 43 T CB 0.974 69.538 68.868 -0.508 0.000 0.954 43 T HN 0.471 nan 8.240 nan 0.000 0.441 44 E N 2.990 123.143 120.200 -0.079 0.000 2.313 44 E HA 0.458 4.809 4.350 0.001 0.000 0.272 44 E C -0.423 176.178 176.600 0.002 0.000 1.038 44 E CA -0.384 55.989 56.400 -0.044 0.000 0.863 44 E CB 1.051 30.730 29.700 -0.035 0.000 1.060 44 E HN 0.492 nan 8.360 nan 0.000 0.402 45 M N 1.789 121.389 119.600 0.001 0.000 2.383 45 M HA 0.421 4.901 4.480 0.001 0.000 0.325 45 M C -0.385 175.927 176.300 0.021 0.000 1.092 45 M CA -0.762 54.572 55.300 0.057 0.000 0.961 45 M CB 2.022 34.637 32.600 0.025 0.000 1.672 45 M HN 0.475 nan 8.290 nan 0.000 0.438 46 A N 2.476 125.287 122.820 -0.015 0.000 2.407 46 A HA 0.274 4.595 4.320 0.001 0.000 0.248 46 A C 0.959 178.522 177.584 -0.035 0.000 1.082 46 A CA -0.430 51.521 52.037 -0.143 0.000 0.785 46 A CB 0.392 19.098 19.000 -0.490 0.000 1.020 46 A HN 0.933 nan 8.150 nan 0.000 0.489 47 K N 2.047 122.438 120.400 -0.015 0.000 2.286 47 K HA -0.163 4.158 4.320 0.001 0.000 0.203 47 K C 1.414 178.063 176.600 0.081 0.000 1.045 47 K CA 1.601 57.921 56.287 0.055 0.000 0.935 47 K CB -0.210 32.308 32.500 0.031 0.000 0.737 47 K HN 0.778 nan 8.250 nan 0.000 0.460 48 G N -0.487 108.327 108.800 0.024 0.000 3.284 48 G HA2 -0.036 3.925 3.960 0.001 0.000 0.236 48 G HA3 -0.036 3.925 3.960 0.001 0.000 0.236 48 G C 0.569 175.616 174.900 0.245 0.000 1.158 48 G CA -0.244 44.905 45.100 0.081 0.000 0.774 48 G HN 0.436 nan 8.290 nan 0.000 0.545 49 H N -1.380 117.755 119.070 0.107 0.000 2.784 49 H HA 0.279 4.836 4.556 0.002 0.000 0.273 49 H C -0.873 174.581 175.328 0.210 0.000 1.112 49 H CA -0.568 55.550 56.048 0.117 0.000 1.162 49 H CB 0.890 30.708 29.762 0.094 0.000 1.586 49 H HN 0.217 nan 8.280 nan 0.000 0.548 50 F N 1.517 121.539 119.950 0.120 0.000 2.507 50 F HA 0.523 5.050 4.527 0.000 0.000 0.328 50 F C -0.082 175.740 175.800 0.037 0.000 1.136 50 F CA -1.017 57.020 58.000 0.062 0.000 0.930 50 F CB 1.329 40.362 39.000 0.055 0.000 1.166 50 F HN -0.089 nan 8.300 nan 0.000 0.436 51 G N 6.300 114.882 108.800 -0.365 0.000 2.379 51 G HA2 0.640 4.601 3.960 0.001 0.000 0.327 51 G HA3 0.640 4.601 3.960 0.001 0.000 0.327 51 G C -1.469 173.060 174.900 -0.618 0.000 1.145 51 G CA -0.608 44.264 45.100 -0.381 0.000 0.905 51 G HN 0.597 nan 8.290 nan 0.000 0.466 52 I N 1.662 121.966 120.570 -0.444 0.000 2.476 52 I HA 0.424 4.595 4.170 0.001 0.000 0.281 52 I C 0.929 176.936 176.117 -0.183 0.000 1.040 52 I CA -0.084 61.003 61.300 -0.356 0.000 1.094 52 I CB 1.950 39.752 38.000 -0.329 0.000 1.219 52 I HN 0.878 nan 8.210 nan 0.000 0.450 53 G N 3.970 112.688 108.800 -0.138 0.000 2.153 53 G HA2 -0.144 3.817 3.960 0.001 0.000 0.252 53 G HA3 -0.144 3.817 3.960 0.001 0.000 0.252 53 G C 1.004 175.858 174.900 -0.077 0.000 0.994 53 G CA 0.403 45.452 45.100 -0.086 0.000 0.698 53 G HN 1.523 nan 8.290 nan 0.000 0.521 54 G N -1.770 106.974 108.800 -0.093 0.000 2.254 54 G HA2 -0.184 3.777 3.960 0.001 0.000 0.225 54 G HA3 -0.184 3.777 3.960 0.001 0.000 0.225 54 G C 0.121 174.981 174.900 -0.067 0.000 1.003 54 G CA 0.743 45.802 45.100 -0.070 0.000 0.622 54 G HN 0.934 nan 8.290 nan 0.000 0.507 55 E N 0.234 120.387 120.200 -0.078 0.000 2.283 55 E HA 0.625 4.975 4.350 0.001 0.000 0.271 55 E C 0.182 176.733 176.600 -0.082 0.000 1.031 55 E CA -0.835 55.527 56.400 -0.063 0.000 0.868 55 E CB 1.688 31.357 29.700 -0.052 0.000 1.094 55 E HN 0.186 nan 8.360 nan 0.000 0.401 56 L N 1.310 122.507 121.223 -0.045 0.000 2.452 56 L HA 0.070 4.410 4.340 0.001 0.000 0.267 56 L C 1.446 178.303 176.870 -0.022 0.000 1.188 56 L CA 0.589 55.413 54.840 -0.026 0.000 0.821 56 L CB 0.695 42.761 42.059 0.012 0.000 1.102 56 L HN 0.752 nan 8.230 nan 0.000 0.470 57 A N 1.466 124.296 122.820 0.016 0.000 1.933 57 A HA -0.185 4.136 4.320 0.001 0.000 0.218 57 A C 2.206 179.836 177.584 0.076 0.000 1.175 57 A CA 1.898 53.988 52.037 0.088 0.000 0.628 57 A CB -0.847 18.342 19.000 0.315 0.000 0.814 57 A HN 0.899 nan 8.150 nan 0.000 0.444 58 S N 0.178 115.915 115.700 0.062 0.000 2.399 58 S HA -0.111 4.360 4.470 0.001 0.000 0.231 58 S C 1.087 175.702 174.600 0.025 0.000 1.022 58 S CA 1.039 59.264 58.200 0.041 0.000 0.983 58 S CB -0.370 62.849 63.200 0.032 0.000 0.803 58 S HN 0.787 nan 8.310 nan 0.000 0.480 59 K N 0.000 120.410 120.400 0.017 0.000 0.000 59 K HA 0.000 4.321 4.320 0.001 0.000 0.000 59 K CA 0.000 56.292 56.287 0.008 0.000 0.000 59 K CB 0.000 32.503 32.500 0.004 0.000 0.000 59 K HN 0.000 nan 8.250 nan 0.000 0.000