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 4otc_1_H DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV 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 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 I N 0.851 121.419 120.570 -0.003 0.000 2.447 2 I HA 0.690 4.860 4.170 0.001 0.000 0.287 2 I C -0.291 175.823 176.117 -0.005 0.000 1.023 2 I CA -0.613 60.684 61.300 -0.005 0.000 1.083 2 I CB 1.979 39.976 38.000 -0.004 0.000 1.245 2 I HN 0.555 nan 8.210 nan 0.000 0.434 3 A N 5.972 128.786 122.820 -0.010 0.000 2.342 3 A HA 0.687 5.008 4.320 0.001 0.000 0.323 3 A C -0.798 176.772 177.584 -0.023 0.000 1.125 3 A CA -0.508 51.523 52.037 -0.011 0.000 0.785 3 A CB 1.558 20.552 19.000 -0.011 0.000 1.221 3 A HN 0.716 nan 8.150 nan 0.000 0.463 4 Q N 2.294 122.081 119.800 -0.022 0.000 2.325 4 Q HA 0.655 4.996 4.340 0.001 0.000 0.270 4 Q C -1.768 174.198 176.000 -0.058 0.000 1.020 4 Q CA -0.381 55.387 55.803 -0.058 0.000 0.785 4 Q CB 1.051 29.759 28.738 -0.050 0.000 1.259 4 Q HN 0.700 nan 8.270 nan 0.000 0.452 5 I N 3.727 124.231 120.570 -0.109 0.000 2.362 5 I HA 0.306 4.476 4.170 0.001 0.000 0.289 5 I C -0.386 175.632 176.117 -0.165 0.000 0.994 5 I CA -0.793 60.458 61.300 -0.081 0.000 1.158 5 I CB 1.283 39.250 38.000 -0.055 0.000 1.315 5 I HN 0.543 nan 8.210 nan 0.000 0.451 6 H N 7.579 126.602 119.070 -0.079 0.000 2.594 6 H HA 0.547 5.104 4.556 0.001 0.000 0.304 6 H C -0.462 174.765 175.328 -0.169 0.000 1.068 6 H CA -0.264 55.713 56.048 -0.120 0.000 1.308 6 H CB 1.581 31.257 29.762 -0.144 0.000 1.409 6 H HN 0.544 nan 8.280 nan 0.000 0.460 7 I N 0.416 120.946 120.570 -0.066 0.000 2.828 7 I HA 0.382 4.552 4.170 0.001 0.000 0.302 7 I C -0.664 175.394 176.117 -0.099 0.000 1.101 7 I CA -1.148 60.093 61.300 -0.099 0.000 1.031 7 I CB 2.328 40.291 38.000 -0.063 0.000 1.231 7 I HN 0.269 nan 8.210 nan 0.000 0.427 8 L N 3.462 124.623 121.223 -0.103 0.000 2.426 8 L HA 0.180 4.520 4.340 0.001 0.000 0.271 8 L C 0.841 177.697 176.870 -0.023 0.000 1.169 8 L CA -0.034 54.776 54.840 -0.050 0.000 0.836 8 L CB 0.813 42.872 42.059 -0.001 0.000 1.112 8 L HN 0.817 nan 8.230 nan 0.000 0.465 9 E N 2.052 122.245 120.200 -0.011 0.000 2.422 9 E HA 0.256 4.607 4.350 0.001 0.000 0.260 9 E C 0.641 177.237 176.600 -0.007 0.000 1.108 9 E CA 0.235 56.628 56.400 -0.011 0.000 0.943 9 E CB 0.659 30.352 29.700 -0.013 0.000 0.961 9 E HN 0.802 nan 8.360 nan 0.000 0.443 10 G N 1.589 110.384 108.800 -0.008 0.000 2.367 10 G HA2 -0.178 3.782 3.960 0.001 0.000 0.181 10 G HA3 -0.178 3.782 3.960 0.001 0.000 0.181 10 G C 0.080 174.977 174.900 -0.005 0.000 1.000 10 G CA -0.293 44.804 45.100 -0.005 0.000 0.693 10 G HN 0.448 nan 8.290 nan 0.000 0.480 11 R N 1.713 122.208 120.500 -0.009 0.000 2.531 11 R HA 0.624 4.965 4.340 0.001 0.000 0.273 11 R C 1.156 177.450 176.300 -0.009 0.000 1.070 11 R CA 0.550 56.645 56.100 -0.009 0.000 1.112 11 R CB 1.023 31.316 30.300 -0.012 0.000 1.049 11 R HN 0.468 nan 8.270 nan 0.000 0.508 12 S N 0.275 115.970 115.700 -0.008 0.000 2.600 12 S HA 0.060 4.531 4.470 0.001 0.000 0.265 12 S C 0.328 174.922 174.600 -0.009 0.000 1.325 12 S CA -0.586 57.610 58.200 -0.007 0.000 1.002 12 S CB 0.867 64.064 63.200 -0.006 0.000 0.921 12 S HN 0.528 nan 8.310 nan 0.000 0.554 13 D N 0.591 120.985 120.400 -0.009 0.000 2.144 13 D HA -0.072 4.568 4.640 0.001 0.000 0.199 13 D C 1.793 178.087 176.300 -0.010 0.000 0.984 13 D CA 1.413 55.407 54.000 -0.010 0.000 0.834 13 D CB -0.265 40.530 40.800 -0.009 0.000 0.955 13 D HN 0.834 nan 8.370 nan 0.000 0.465 14 E N 0.134 120.329 120.200 -0.008 0.000 2.077 14 E HA -0.177 4.174 4.350 0.001 0.000 0.193 14 E C 2.016 178.611 176.600 -0.008 0.000 0.989 14 E CA 0.820 57.216 56.400 -0.007 0.000 0.800 14 E CB 0.125 29.821 29.700 -0.006 0.000 0.746 14 E HN 0.284 nan 8.360 nan 0.000 0.452 15 Q N 0.065 119.860 119.800 -0.008 0.000 2.084 15 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 15 Q C 2.050 178.043 176.000 -0.012 0.000 0.978 15 Q CA 1.320 57.117 55.803 -0.009 0.000 0.844 15 Q CB 0.088 28.821 28.738 -0.008 0.000 0.898 15 Q HN 0.140 nan 8.270 nan 0.000 0.426 16 K N 0.357 120.749 120.400 -0.014 0.000 2.148 16 K HA -0.152 4.168 4.320 0.001 0.000 0.204 16 K C 1.868 178.458 176.600 -0.017 0.000 1.050 16 K CA 0.921 57.197 56.287 -0.018 0.000 0.942 16 K CB 0.014 32.501 32.500 -0.020 0.000 0.724 16 K HN 0.239 nan 8.250 nan 0.000 0.446 17 E N 0.168 120.360 120.200 -0.014 0.000 2.072 17 E HA -0.120 4.231 4.350 0.001 0.000 0.191 17 E C 1.782 178.375 176.600 -0.011 0.000 0.985 17 E CA 1.246 57.639 56.400 -0.012 0.000 0.801 17 E CB 0.169 29.863 29.700 -0.010 0.000 0.750 17 E HN 0.228 nan 8.360 nan 0.000 0.452 18 T N 1.513 116.062 114.554 -0.010 0.000 2.737 18 T HA -0.160 4.191 4.350 0.001 0.000 0.265 18 T C 1.830 176.524 174.700 -0.010 0.000 1.038 18 T CA 0.915 63.010 62.100 -0.009 0.000 1.144 18 T CB -0.259 68.605 68.868 -0.007 0.000 0.866 18 T HN 0.085 nan 8.240 nan 0.000 0.434 19 L N 1.143 122.359 121.223 -0.012 0.000 2.013 19 L HA -0.045 4.295 4.340 0.001 0.000 0.212 19 L C 2.160 179.021 176.870 -0.014 0.000 1.073 19 L CA 1.644 56.476 54.840 -0.013 0.000 0.753 19 L CB -0.625 41.423 42.059 -0.017 0.000 0.890 19 L HN 0.273 nan 8.230 nan 0.000 0.432 20 I N -0.774 119.786 120.570 -0.016 0.000 2.226 20 I HA -0.303 3.868 4.170 0.001 0.000 0.245 20 I C 2.752 178.862 176.117 -0.013 0.000 1.100 20 I CA 1.606 62.896 61.300 -0.017 0.000 1.374 20 I CB -0.317 37.672 38.000 -0.018 0.000 1.057 20 I HN 0.366 nan 8.210 nan 0.000 0.413 21 R N 1.014 121.507 120.500 -0.011 0.000 2.062 21 R HA -0.157 4.184 4.340 0.001 0.000 0.231 21 R C 2.213 178.508 176.300 -0.007 0.000 1.136 21 R CA 1.405 57.500 56.100 -0.008 0.000 0.948 21 R CB -0.135 30.160 30.300 -0.007 0.000 0.845 21 R HN 0.205 nan 8.270 nan 0.000 0.430 22 E N 0.362 120.558 120.200 -0.007 0.000 2.085 22 E HA -0.160 4.190 4.350 0.001 0.000 0.194 22 E C 2.119 178.716 176.600 -0.005 0.000 0.994 22 E CA 1.399 57.796 56.400 -0.005 0.000 0.801 22 E CB -0.240 29.457 29.700 -0.005 0.000 0.743 22 E HN 0.252 nan 8.360 nan 0.000 0.453 23 V N 1.309 121.218 119.914 -0.007 0.000 2.358 23 V HA -0.207 3.914 4.120 0.001 0.000 0.246 23 V C 2.399 178.489 176.094 -0.007 0.000 1.047 23 V CA 1.724 64.019 62.300 -0.007 0.000 1.035 23 V CB -0.404 31.413 31.823 -0.010 0.000 0.658 23 V HN 0.185 nan 8.190 nan 0.000 0.452 24 S N -0.624 115.071 115.700 -0.008 0.000 2.368 24 S HA -0.243 4.227 4.470 0.001 0.000 0.225 24 S C 1.968 176.565 174.600 -0.005 0.000 1.030 24 S CA 1.705 59.901 58.200 -0.007 0.000 0.999 24 S CB -0.225 62.971 63.200 -0.008 0.000 0.844 24 S HN 0.658 nan 8.310 nan 0.000 0.459 25 E N 0.976 121.173 120.200 -0.005 0.000 2.072 25 E HA -0.041 4.310 4.350 0.001 0.000 0.191 25 E C 2.221 178.820 176.600 -0.003 0.000 0.985 25 E CA 0.925 57.323 56.400 -0.003 0.000 0.801 25 E CB -0.235 29.463 29.700 -0.003 0.000 0.750 25 E HN 0.481 nan 8.360 nan 0.000 0.452 26 A N 0.556 123.374 122.820 -0.003 0.000 1.933 26 A HA -0.180 4.141 4.320 0.001 0.000 0.218 26 A C 2.121 179.704 177.584 -0.001 0.000 1.175 26 A CA 1.123 53.159 52.037 -0.001 0.000 0.628 26 A CB -0.520 18.479 19.000 -0.001 0.000 0.814 26 A HN 0.222 nan 8.150 nan 0.000 0.444 27 I N -0.976 119.593 120.570 -0.002 0.000 2.233 27 I HA -0.180 3.991 4.170 0.001 0.000 0.243 27 I C 2.873 178.990 176.117 -0.001 0.000 1.093 27 I CA 1.428 62.727 61.300 -0.001 0.000 1.380 27 I CB -0.321 37.677 38.000 -0.002 0.000 1.067 27 I HN 0.454 nan 8.210 nan 0.000 0.413 28 S N 1.107 116.806 115.700 -0.002 0.000 2.359 28 S HA -0.266 4.204 4.470 0.001 0.000 0.224 28 S C 2.318 176.917 174.600 -0.001 0.000 1.035 28 S CA 1.668 59.867 58.200 -0.002 0.000 1.018 28 S CB -0.320 62.879 63.200 -0.002 0.000 0.876 28 S HN 0.352 nan 8.310 nan 0.000 0.448 29 R N 0.147 120.646 120.500 -0.001 0.000 2.075 29 R HA 0.013 4.354 4.340 0.001 0.000 0.232 29 R C 2.390 178.690 176.300 -0.000 0.000 1.126 29 R CA 1.692 57.791 56.100 -0.001 0.000 0.963 29 R CB -0.773 29.527 30.300 -0.001 0.000 0.858 29 R HN 0.423 nan 8.270 nan 0.000 0.435 30 S N 0.582 116.282 115.700 0.000 0.000 2.382 30 S HA -0.018 4.453 4.470 0.001 0.000 0.228 30 S C 1.554 176.154 174.600 0.001 0.000 1.027 30 S CA 1.093 59.294 58.200 0.001 0.000 0.991 30 S CB 0.052 63.252 63.200 0.001 0.000 0.823 30 S HN 0.353 nan 8.310 nan 0.000 0.469 31 L N 0.382 121.605 121.223 0.000 0.000 2.766 31 L HA 0.288 4.629 4.340 0.001 0.000 0.242 31 L C -0.405 176.465 176.870 0.000 0.000 1.136 31 L CA -0.097 54.743 54.840 0.001 0.000 0.933 31 L CB 0.054 42.113 42.059 0.001 0.000 1.241 31 L HN 0.009 nan 8.230 nan 0.000 0.522 32 D N 1.394 121.794 120.400 -0.000 0.000 2.699 32 D HA -0.151 4.490 4.640 0.001 0.000 0.239 32 D C 0.224 176.524 176.300 -0.000 0.000 1.136 32 D CA 1.010 55.009 54.000 -0.000 0.000 0.668 32 D CB -0.465 40.335 40.800 0.000 0.000 1.060 32 D HN 0.408 nan 8.370 nan 0.000 0.429 33 A N 0.356 123.176 122.820 -0.001 0.000 2.340 33 A HA 0.690 5.011 4.320 0.001 0.000 0.331 33 A C -2.381 175.203 177.584 -0.001 0.000 1.140 33 A CA -1.388 50.649 52.037 -0.001 0.000 0.801 33 A CB 1.245 20.244 19.000 -0.001 0.000 1.234 33 A HN -0.143 nan 8.150 nan 0.000 0.469 34 P HA 0.036 nan 4.420 nan 0.000 0.263 34 P C 0.960 178.259 177.300 -0.002 0.000 1.195 34 P CA -0.262 62.837 63.100 -0.002 0.000 0.762 34 P CB 0.459 32.157 31.700 -0.002 0.000 0.799 35 L N 4.753 125.975 121.223 -0.003 0.000 2.089 35 L HA -0.215 4.126 4.340 0.001 0.000 0.213 35 L C 2.031 178.899 176.870 -0.004 0.000 1.079 35 L CA 2.731 57.569 54.840 -0.003 0.000 0.758 35 L CB -1.698 40.359 42.059 -0.003 0.000 0.891 35 L HN 0.465 nan 8.230 nan 0.000 0.433 36 T N -4.013 110.538 114.554 -0.004 0.000 3.051 36 T HA -0.110 4.241 4.350 0.001 0.000 0.269 36 T C 1.776 176.474 174.700 -0.004 0.000 1.127 36 T CA 1.015 63.112 62.100 -0.004 0.000 1.107 36 T CB -0.784 68.082 68.868 -0.003 0.000 0.898 36 T HN 0.550 nan 8.240 nan 0.000 0.517 37 S N 0.239 115.937 115.700 -0.004 0.000 2.558 37 S HA 0.234 4.705 4.470 0.001 0.000 0.217 37 S C 0.508 175.106 174.600 -0.004 0.000 0.975 37 S CA -0.596 57.602 58.200 -0.003 0.000 0.912 37 S CB -0.364 62.834 63.200 -0.003 0.000 0.776 37 S HN 0.338 nan 8.310 nan 0.000 0.526 38 V N 2.388 122.299 119.914 -0.005 0.000 2.432 38 V HA 0.476 4.597 4.120 0.001 0.000 0.271 38 V C 0.196 176.286 176.094 -0.008 0.000 1.046 38 V CA -0.475 61.822 62.300 -0.006 0.000 0.945 38 V CB 0.659 32.479 31.823 -0.006 0.000 0.992 38 V HN 0.335 nan 8.190 nan 0.000 0.471 39 R N 3.158 123.653 120.500 -0.009 0.000 2.534 39 R HA 0.766 5.107 4.340 0.001 0.000 0.301 39 R C -1.434 174.857 176.300 -0.015 0.000 0.961 39 R CA -0.498 55.595 56.100 -0.012 0.000 0.871 39 R CB 2.286 32.580 30.300 -0.011 0.000 1.170 39 R HN 0.566 nan 8.270 nan 0.000 0.446 40 V N 5.269 125.171 119.914 -0.019 0.000 2.540 40 V HA 0.516 4.637 4.120 0.001 0.000 0.302 40 V C -0.330 175.743 176.094 -0.035 0.000 1.035 40 V CA -0.712 61.572 62.300 -0.026 0.000 0.873 40 V CB 2.047 33.855 31.823 -0.024 0.000 0.992 40 V HN 0.633 nan 8.190 nan 0.000 0.428 41 I N 5.304 125.845 120.570 -0.048 0.000 2.436 41 I HA 0.508 4.679 4.170 0.001 0.000 0.289 41 I C -0.656 175.404 176.117 -0.094 0.000 1.010 41 I CA -0.359 60.903 61.300 -0.064 0.000 1.098 41 I CB 1.913 39.872 38.000 -0.069 0.000 1.266 41 I HN 0.416 nan 8.210 nan 0.000 0.434 42 I N 5.296 125.811 120.570 -0.092 0.000 2.359 42 I HA 0.347 4.518 4.170 0.001 0.000 0.294 42 I C -0.300 175.731 176.117 -0.143 0.000 0.987 42 I CA -0.171 61.062 61.300 -0.111 0.000 1.225 42 I CB 1.786 39.742 38.000 -0.074 0.000 1.366 42 I HN 0.495 nan 8.210 nan 0.000 0.466 43 T N 5.345 119.764 114.554 -0.225 0.000 2.815 43 T HA 0.289 4.640 4.350 0.001 0.000 0.289 43 T C -0.414 174.200 174.700 -0.142 0.000 1.000 43 T CA -0.661 61.298 62.100 -0.236 0.000 0.958 43 T CB 0.971 69.539 68.868 -0.500 0.000 0.944 43 T HN 0.468 nan 8.240 nan 0.000 0.442 44 E N 3.093 123.258 120.200 -0.058 0.000 2.301 44 E HA 0.445 4.796 4.350 0.001 0.000 0.275 44 E C -0.367 176.251 176.600 0.031 0.000 1.030 44 E CA -0.415 55.973 56.400 -0.021 0.000 0.852 44 E CB 1.060 30.750 29.700 -0.018 0.000 1.060 44 E HN 0.511 nan 8.360 nan 0.000 0.401 45 M N 1.875 121.493 119.600 0.030 0.000 2.364 45 M HA 0.436 4.917 4.480 0.001 0.000 0.334 45 M C -0.277 176.051 176.300 0.047 0.000 1.107 45 M CA -0.845 54.504 55.300 0.082 0.000 0.988 45 M CB 1.914 34.551 32.600 0.061 0.000 1.673 45 M HN 0.453 nan 8.290 nan 0.000 0.441 46 A N 2.713 125.543 122.820 0.017 0.000 2.445 46 A HA 0.221 4.542 4.320 0.001 0.000 0.242 46 A C 0.988 178.539 177.584 -0.056 0.000 1.075 46 A CA -0.344 51.620 52.037 -0.123 0.000 0.777 46 A CB 0.331 19.070 19.000 -0.435 0.000 1.013 46 A HN 0.982 nan 8.150 nan 0.000 0.493 47 K N 2.079 122.458 120.400 -0.034 0.000 2.218 47 K HA -0.155 4.166 4.320 0.001 0.000 0.205 47 K C 1.420 178.045 176.600 0.043 0.000 1.046 47 K CA 1.571 57.877 56.287 0.032 0.000 0.933 47 K CB -0.163 32.346 32.500 0.016 0.000 0.728 47 K HN 0.749 nan 8.250 nan 0.000 0.454 48 G N 0.005 108.782 108.800 -0.038 0.000 3.141 48 G HA2 -0.062 3.899 3.960 0.001 0.000 0.218 48 G HA3 -0.062 3.899 3.960 0.001 0.000 0.218 48 G C 0.520 175.532 174.900 0.188 0.000 1.170 48 G CA -0.165 44.948 45.100 0.022 0.000 0.769 48 G HN 0.450 nan 8.290 nan 0.000 0.546 49 H N -1.603 117.524 119.070 0.096 0.000 2.672 49 H HA 0.281 4.838 4.556 0.002 0.000 0.277 49 H C -0.832 174.612 175.328 0.193 0.000 1.074 49 H CA -0.626 55.486 56.048 0.107 0.000 1.173 49 H CB 0.903 30.718 29.762 0.088 0.000 1.558 49 H HN 0.220 nan 8.280 nan 0.000 0.539 50 F N 1.627 121.644 119.950 0.111 0.000 2.460 50 F HA 0.556 5.083 4.527 0.000 0.000 0.341 50 F C -0.120 175.699 175.800 0.033 0.000 1.130 50 F CA -1.012 57.021 58.000 0.054 0.000 0.962 50 F CB 1.289 40.317 39.000 0.046 0.000 1.171 50 F HN -0.080 nan 8.300 nan 0.000 0.436 51 G N 6.305 114.871 108.800 -0.390 0.000 2.448 51 G HA2 0.680 4.641 3.960 0.001 0.000 0.324 51 G HA3 0.680 4.641 3.960 0.001 0.000 0.324 51 G C -1.589 172.956 174.900 -0.591 0.000 1.203 51 G CA -0.726 44.134 45.100 -0.400 0.000 0.954 51 G HN 0.608 nan 8.290 nan 0.000 0.480 52 I N 1.235 121.553 120.570 -0.421 0.000 2.468 52 I HA 0.412 4.583 4.170 0.001 0.000 0.285 52 I C 0.896 176.912 176.117 -0.168 0.000 1.039 52 I CA -0.369 60.742 61.300 -0.316 0.000 1.074 52 I CB 2.029 39.848 38.000 -0.302 0.000 1.228 52 I HN 0.905 nan 8.210 nan 0.000 0.436 53 G N 4.112 112.841 108.800 -0.119 0.000 2.225 53 G HA2 -0.153 3.807 3.960 0.001 0.000 0.267 53 G HA3 -0.153 3.807 3.960 0.001 0.000 0.267 53 G C 0.991 175.850 174.900 -0.069 0.000 1.024 53 G CA 0.557 45.611 45.100 -0.077 0.000 0.784 53 G HN 1.568 nan 8.290 nan 0.000 0.507 54 G N -2.003 106.749 108.800 -0.081 0.000 2.179 54 G HA2 -0.204 3.757 3.960 0.001 0.000 0.260 54 G HA3 -0.204 3.757 3.960 0.001 0.000 0.260 54 G C 0.060 174.923 174.900 -0.063 0.000 0.977 54 G CA 1.014 46.077 45.100 -0.062 0.000 0.641 54 G HN 0.962 nan 8.290 nan 0.000 0.533 55 E N -0.243 119.908 120.200 -0.082 0.000 2.221 55 E HA 0.568 4.918 4.350 0.001 0.000 0.268 55 E C 0.765 177.308 176.600 -0.096 0.000 0.933 55 E CA -0.918 55.440 56.400 -0.071 0.000 0.809 55 E CB 1.268 30.932 29.700 -0.060 0.000 1.190 55 E HN 0.258 nan 8.360 nan 0.000 0.406 56 L N 1.956 123.143 121.223 -0.061 0.000 2.499 56 L HA -0.012 4.329 4.340 0.001 0.000 0.273 56 L C 1.555 178.383 176.870 -0.071 0.000 1.195 56 L CA 0.021 54.830 54.840 -0.052 0.000 0.882 56 L CB 0.530 42.584 42.059 -0.009 0.000 1.133 56 L HN 0.706 nan 8.230 nan 0.000 0.483 57 A N 2.705 125.461 122.820 -0.107 0.000 1.940 57 A HA -0.220 4.100 4.320 0.001 0.000 0.219 57 A C 2.370 179.962 177.584 0.013 0.000 1.176 57 A CA 1.990 53.979 52.037 -0.080 0.000 0.631 57 A CB -0.580 18.432 19.000 0.021 0.000 0.814 57 A HN 0.931 nan 8.150 nan 0.000 0.446 58 S N 0.834 116.556 115.700 0.036 0.000 2.387 58 S HA -0.228 4.243 4.470 0.001 0.000 0.230 58 S C 1.435 176.043 174.600 0.014 0.000 1.035 58 S CA 1.627 59.846 58.200 0.033 0.000 1.014 58 S CB -0.408 62.809 63.200 0.029 0.000 0.836 58 S HN 0.760 nan 8.310 nan 0.000 0.466 59 K N 0.344 120.744 120.400 -0.000 0.000 2.832 59 K HA 0.600 4.920 4.320 0.001 0.000 0.211 59 K C -0.448 176.144 176.600 -0.012 0.000 1.112 59 K CA -0.447 55.837 56.287 -0.005 0.000 1.108 59 K CB 0.468 32.965 32.500 -0.006 0.000 0.899 59 K HN 0.301 nan 8.250 nan 0.000 0.464 60 V N 0.000 119.906 119.914 -0.013 0.000 2.409 60 V HA 0.000 4.121 4.120 0.001 0.000 0.244 60 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 60 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556