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 4ota_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 0.000 177.297 177.300 -0.005 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 I N 1.125 121.692 120.570 -0.005 0.000 2.439 2 I HA 0.685 4.855 4.170 0.000 0.000 0.285 2 I C -0.236 175.876 176.117 -0.009 0.000 1.021 2 I CA -0.577 60.718 61.300 -0.008 0.000 1.091 2 I CB 1.992 39.988 38.000 -0.007 0.000 1.242 2 I HN 0.551 nan 8.210 nan 0.000 0.439 3 A N 5.944 128.755 122.820 -0.015 0.000 2.330 3 A HA 0.693 5.013 4.320 0.000 0.000 0.327 3 A C -0.713 176.852 177.584 -0.033 0.000 1.155 3 A CA -0.489 51.538 52.037 -0.017 0.000 0.803 3 A CB 1.440 20.430 19.000 -0.016 0.000 1.208 3 A HN 0.715 nan 8.150 nan 0.000 0.477 4 Q N 2.384 122.162 119.800 -0.037 0.000 2.327 4 Q HA 0.635 4.975 4.340 0.000 0.000 0.270 4 Q C -1.808 174.131 176.000 -0.101 0.000 1.022 4 Q CA -0.365 55.388 55.803 -0.085 0.000 0.773 4 Q CB 0.962 29.650 28.738 -0.083 0.000 1.251 4 Q HN 0.684 nan 8.270 nan 0.000 0.457 5 I N 3.303 123.788 120.570 -0.141 0.000 2.354 5 I HA 0.296 4.466 4.170 0.000 0.000 0.292 5 I C -0.744 175.250 176.117 -0.204 0.000 0.989 5 I CA -0.756 60.477 61.300 -0.111 0.000 1.188 5 I CB 1.476 39.437 38.000 -0.066 0.000 1.342 5 I HN 0.652 nan 8.210 nan 0.000 0.457 6 H N 6.564 125.588 119.070 -0.077 0.000 2.556 6 H HA 0.599 5.155 4.556 0.000 0.000 0.310 6 H C -0.377 174.851 175.328 -0.167 0.000 1.057 6 H CA -0.396 55.581 56.048 -0.118 0.000 1.264 6 H CB 0.872 30.549 29.762 -0.141 0.000 1.404 6 H HN 0.475 nan 8.280 nan 0.000 0.462 7 I N 0.144 120.679 120.570 -0.058 0.000 2.892 7 I HA 0.433 4.603 4.170 0.000 0.000 0.306 7 I C -0.858 175.200 176.117 -0.098 0.000 1.078 7 I CA -1.286 59.958 61.300 -0.094 0.000 1.032 7 I CB 1.990 39.954 38.000 -0.061 0.000 1.229 7 I HN 0.323 nan 8.210 nan 0.000 0.435 8 L N 2.943 124.106 121.223 -0.100 0.000 2.417 8 L HA 0.222 4.562 4.340 0.000 0.000 0.268 8 L C 0.844 177.699 176.870 -0.025 0.000 1.158 8 L CA -0.204 54.603 54.840 -0.055 0.000 0.819 8 L CB 0.805 42.855 42.059 -0.015 0.000 1.112 8 L HN 0.777 nan 8.230 nan 0.000 0.458 9 E N 1.880 122.073 120.200 -0.011 0.000 2.422 9 E HA 0.232 4.582 4.350 0.000 0.000 0.260 9 E C 0.615 177.210 176.600 -0.007 0.000 1.108 9 E CA 0.288 56.682 56.400 -0.010 0.000 0.943 9 E CB 0.755 30.450 29.700 -0.009 0.000 0.961 9 E HN 0.795 nan 8.360 nan 0.000 0.443 10 G N 1.545 110.340 108.800 -0.008 0.000 2.367 10 G HA2 -0.166 3.794 3.960 0.000 0.000 0.181 10 G HA3 -0.166 3.794 3.960 0.000 0.000 0.181 10 G C 0.060 174.957 174.900 -0.006 0.000 1.000 10 G CA -0.267 44.830 45.100 -0.005 0.000 0.693 10 G HN 0.453 nan 8.290 nan 0.000 0.480 11 R N 1.620 122.115 120.500 -0.009 0.000 2.500 11 R HA 0.681 5.021 4.340 0.000 0.000 0.275 11 R C 1.074 177.369 176.300 -0.009 0.000 1.051 11 R CA 0.404 56.499 56.100 -0.009 0.000 1.088 11 R CB 1.038 31.331 30.300 -0.012 0.000 1.063 11 R HN 0.474 nan 8.270 nan 0.000 0.511 12 S N -0.026 115.670 115.700 -0.008 0.000 2.645 12 S HA 0.141 4.611 4.470 0.000 0.000 0.266 12 S C 0.244 174.839 174.600 -0.009 0.000 1.258 12 S CA -0.646 57.550 58.200 -0.007 0.000 0.990 12 S CB 0.908 64.104 63.200 -0.006 0.000 0.967 12 S HN 0.486 nan 8.310 nan 0.000 0.556 13 D N 0.872 121.267 120.400 -0.008 0.000 2.144 13 D HA -0.049 4.591 4.640 0.000 0.000 0.199 13 D C 1.762 178.057 176.300 -0.009 0.000 0.984 13 D CA 1.413 55.407 54.000 -0.009 0.000 0.834 13 D CB -0.315 40.480 40.800 -0.008 0.000 0.955 13 D HN 0.697 nan 8.370 nan 0.000 0.465 14 E N 0.532 120.727 120.200 -0.008 0.000 2.051 14 E HA -0.148 4.202 4.350 0.000 0.000 0.192 14 E C 2.166 178.761 176.600 -0.008 0.000 0.991 14 E CA 0.904 57.300 56.400 -0.007 0.000 0.799 14 E CB -0.164 29.533 29.700 -0.006 0.000 0.748 14 E HN 0.368 nan 8.360 nan 0.000 0.449 15 Q N 0.380 120.175 119.800 -0.008 0.000 2.096 15 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 15 Q C 2.010 178.003 176.000 -0.012 0.000 0.982 15 Q CA 1.363 57.161 55.803 -0.009 0.000 0.850 15 Q CB -0.141 28.593 28.738 -0.008 0.000 0.901 15 Q HN 0.202 nan 8.270 nan 0.000 0.422 16 K N 0.513 120.905 120.400 -0.014 0.000 2.148 16 K HA -0.128 4.192 4.320 0.000 0.000 0.204 16 K C 1.900 178.490 176.600 -0.017 0.000 1.050 16 K CA 0.721 56.998 56.287 -0.018 0.000 0.942 16 K CB 0.007 32.495 32.500 -0.020 0.000 0.724 16 K HN 0.246 nan 8.250 nan 0.000 0.446 17 E N 0.441 120.633 120.200 -0.014 0.000 2.106 17 E HA -0.112 4.238 4.350 0.000 0.000 0.192 17 E C 1.548 178.141 176.600 -0.011 0.000 0.984 17 E CA 1.063 57.456 56.400 -0.012 0.000 0.806 17 E CB 0.228 29.922 29.700 -0.010 0.000 0.750 17 E HN 0.205 nan 8.360 nan 0.000 0.458 18 T N 1.432 115.980 114.554 -0.010 0.000 2.812 18 T HA -0.125 4.225 4.350 0.000 0.000 0.264 18 T C 1.804 176.497 174.700 -0.010 0.000 1.042 18 T CA 0.691 62.786 62.100 -0.009 0.000 1.140 18 T CB -0.180 68.684 68.868 -0.007 0.000 0.870 18 T HN 0.087 nan 8.240 nan 0.000 0.445 19 L N 1.267 122.483 121.223 -0.013 0.000 2.012 19 L HA -0.007 4.333 4.340 0.000 0.000 0.210 19 L C 2.142 179.002 176.870 -0.016 0.000 1.073 19 L CA 1.634 56.465 54.840 -0.014 0.000 0.748 19 L CB -0.625 41.423 42.059 -0.019 0.000 0.891 19 L HN 0.262 nan 8.230 nan 0.000 0.431 20 I N -0.908 119.651 120.570 -0.017 0.000 2.264 20 I HA -0.293 3.877 4.170 0.000 0.000 0.248 20 I C 2.769 178.877 176.117 -0.014 0.000 1.111 20 I CA 1.332 62.621 61.300 -0.018 0.000 1.382 20 I CB -0.351 37.637 38.000 -0.019 0.000 1.060 20 I HN 0.335 nan 8.210 nan 0.000 0.418 21 R N 0.613 121.106 120.500 -0.011 0.000 2.062 21 R HA -0.117 4.223 4.340 0.000 0.000 0.226 21 R C 2.186 178.481 176.300 -0.008 0.000 1.125 21 R CA 1.040 57.135 56.100 -0.009 0.000 0.966 21 R CB 0.020 30.315 30.300 -0.008 0.000 0.861 21 R HN 0.261 nan 8.270 nan 0.000 0.433 22 E N 0.324 120.519 120.200 -0.008 0.000 2.058 22 E HA -0.154 4.196 4.350 0.000 0.000 0.194 22 E C 2.056 178.653 176.600 -0.006 0.000 0.997 22 E CA 1.149 57.545 56.400 -0.006 0.000 0.801 22 E CB -0.253 29.443 29.700 -0.006 0.000 0.746 22 E HN 0.154 nan 8.360 nan 0.000 0.450 23 V N 1.187 121.096 119.914 -0.008 0.000 2.427 23 V HA -0.189 3.931 4.120 0.000 0.000 0.248 23 V C 2.392 178.481 176.094 -0.008 0.000 1.051 23 V CA 1.639 63.934 62.300 -0.008 0.000 1.048 23 V CB -0.362 31.453 31.823 -0.012 0.000 0.666 23 V HN 0.182 nan 8.190 nan 0.000 0.456 24 S N -0.600 115.095 115.700 -0.009 0.000 2.382 24 S HA -0.176 4.294 4.470 0.000 0.000 0.228 24 S C 1.898 176.495 174.600 -0.006 0.000 1.027 24 S CA 1.283 59.478 58.200 -0.008 0.000 0.991 24 S CB -0.207 62.988 63.200 -0.009 0.000 0.823 24 S HN 0.660 nan 8.310 nan 0.000 0.469 25 E N 1.469 121.666 120.200 -0.005 0.000 2.046 25 E HA -0.043 4.307 4.350 0.000 0.000 0.190 25 E C 2.459 179.057 176.600 -0.003 0.000 0.982 25 E CA 1.009 57.407 56.400 -0.004 0.000 0.800 25 E CB -0.396 29.302 29.700 -0.004 0.000 0.756 25 E HN 0.492 nan 8.360 nan 0.000 0.449 26 A N 1.742 124.561 122.820 -0.003 0.000 1.908 26 A HA -0.193 4.127 4.320 0.000 0.000 0.218 26 A C 2.289 179.871 177.584 -0.002 0.000 1.181 26 A CA 1.291 53.327 52.037 -0.002 0.000 0.627 26 A CB -0.729 18.270 19.000 -0.002 0.000 0.818 26 A HN 0.139 nan 8.150 nan 0.000 0.445 27 I N -0.763 119.805 120.570 -0.003 0.000 2.202 27 I HA -0.216 3.954 4.170 0.000 0.000 0.242 27 I C 2.896 179.012 176.117 -0.002 0.000 1.091 27 I CA 1.544 62.843 61.300 -0.002 0.000 1.368 27 I CB -0.290 37.707 38.000 -0.004 0.000 1.058 27 I HN 0.462 nan 8.210 nan 0.000 0.410 28 S N 0.686 116.384 115.700 -0.003 0.000 2.370 28 S HA -0.246 4.224 4.470 0.000 0.000 0.226 28 S C 2.238 176.837 174.600 -0.002 0.000 1.033 28 S CA 1.499 59.697 58.200 -0.002 0.000 1.011 28 S CB -0.234 62.964 63.200 -0.003 0.000 0.852 28 S HN 0.282 nan 8.310 nan 0.000 0.457 29 R N 0.279 120.778 120.500 -0.002 0.000 2.070 29 R HA -0.017 4.323 4.340 0.000 0.000 0.232 29 R C 2.687 178.986 176.300 -0.000 0.000 1.138 29 R CA 1.852 57.951 56.100 -0.001 0.000 0.936 29 R CB -0.572 29.727 30.300 -0.001 0.000 0.839 29 R HN 0.450 nan 8.270 nan 0.000 0.429 30 S N 0.623 116.323 115.700 -0.000 0.000 2.370 30 S HA -0.110 4.361 4.470 0.000 0.000 0.226 30 S C 1.627 176.228 174.600 0.000 0.000 1.033 30 S CA 1.128 59.328 58.200 0.000 0.000 1.011 30 S CB -0.063 63.138 63.200 0.001 0.000 0.852 30 S HN 0.303 nan 8.310 nan 0.000 0.457 31 L N 0.708 121.931 121.223 0.000 0.000 2.640 31 L HA 0.238 4.578 4.340 0.000 0.000 0.230 31 L C 0.160 177.030 176.870 -0.000 0.000 1.123 31 L CA 0.018 54.858 54.840 0.000 0.000 0.900 31 L CB -0.214 41.845 42.059 0.000 0.000 1.146 31 L HN 0.148 nan 8.230 nan 0.000 0.484 32 D N 1.483 121.883 120.400 -0.000 0.000 2.723 32 D HA -0.156 4.484 4.640 0.000 0.000 0.236 32 D C 0.191 176.491 176.300 -0.001 0.000 1.138 32 D CA 0.788 54.788 54.000 -0.001 0.000 0.676 32 D CB -0.127 40.673 40.800 -0.000 0.000 1.069 32 D HN 0.402 nan 8.370 nan 0.000 0.430 33 A N 0.868 123.688 122.820 -0.001 0.000 2.320 33 A HA 0.690 5.010 4.320 0.000 0.000 0.334 33 A C -2.269 175.314 177.584 -0.002 0.000 1.147 33 A CA -1.117 50.919 52.037 -0.001 0.000 0.820 33 A CB 1.214 20.213 19.000 -0.002 0.000 1.218 33 A HN -0.003 nan 8.150 nan 0.000 0.482 34 P HA 0.019 nan 4.420 nan 0.000 0.267 34 P C 0.858 178.157 177.300 -0.003 0.000 1.209 34 P CA -0.250 62.849 63.100 -0.002 0.000 0.763 34 P CB 0.638 32.337 31.700 -0.002 0.000 0.816 35 L N 4.861 126.083 121.223 -0.003 0.000 2.051 35 L HA -0.209 4.131 4.340 0.000 0.000 0.214 35 L C 2.283 179.151 176.870 -0.004 0.000 1.076 35 L CA 2.914 57.752 54.840 -0.004 0.000 0.758 35 L CB -1.822 40.235 42.059 -0.004 0.000 0.890 35 L HN 0.523 nan 8.230 nan 0.000 0.433 36 T N -3.921 110.631 114.554 -0.004 0.000 3.025 36 T HA -0.107 4.243 4.350 0.000 0.000 0.270 36 T C 1.749 176.446 174.700 -0.005 0.000 1.126 36 T CA 1.093 63.190 62.100 -0.004 0.000 1.105 36 T CB -0.761 68.105 68.868 -0.004 0.000 0.884 36 T HN 0.570 nan 8.240 nan 0.000 0.522 37 S N 0.081 115.779 115.700 -0.004 0.000 2.524 37 S HA 0.261 4.731 4.470 0.000 0.000 0.216 37 S C 0.557 175.154 174.600 -0.005 0.000 0.987 37 S CA -0.535 57.662 58.200 -0.004 0.000 0.909 37 S CB -0.340 62.858 63.200 -0.003 0.000 0.781 37 S HN 0.350 nan 8.310 nan 0.000 0.521 38 V N 2.383 122.293 119.914 -0.006 0.000 2.614 38 V HA 0.507 4.627 4.120 0.000 0.000 0.291 38 V C 0.165 176.254 176.094 -0.009 0.000 1.049 38 V CA -0.332 61.963 62.300 -0.007 0.000 1.038 38 V CB 0.663 32.481 31.823 -0.007 0.000 0.980 38 V HN 0.278 nan 8.190 nan 0.000 0.481 39 R N 2.880 123.374 120.500 -0.011 0.000 2.513 39 R HA 0.722 5.062 4.340 0.000 0.000 0.301 39 R C -1.397 174.892 176.300 -0.018 0.000 0.968 39 R CA -0.328 55.764 56.100 -0.014 0.000 0.872 39 R CB 2.057 32.350 30.300 -0.013 0.000 1.177 39 R HN 0.553 nan 8.270 nan 0.000 0.444 40 V N 5.315 125.216 119.914 -0.022 0.000 2.540 40 V HA 0.567 4.687 4.120 0.000 0.000 0.302 40 V C -0.275 175.796 176.094 -0.038 0.000 1.035 40 V CA -0.708 61.575 62.300 -0.029 0.000 0.873 40 V CB 2.009 33.815 31.823 -0.027 0.000 0.992 40 V HN 0.630 nan 8.190 nan 0.000 0.428 41 I N 5.320 125.859 120.570 -0.053 0.000 2.418 41 I HA 0.499 4.670 4.170 0.000 0.000 0.287 41 I C -0.647 175.410 176.117 -0.099 0.000 1.008 41 I CA -0.356 60.903 61.300 -0.068 0.000 1.104 41 I CB 1.918 39.874 38.000 -0.073 0.000 1.264 41 I HN 0.420 nan 8.210 nan 0.000 0.438 42 I N 5.278 125.793 120.570 -0.092 0.000 2.359 42 I HA 0.345 4.515 4.170 0.000 0.000 0.294 42 I C -0.248 175.790 176.117 -0.132 0.000 0.987 42 I CA -0.147 61.087 61.300 -0.110 0.000 1.225 42 I CB 1.776 39.733 38.000 -0.072 0.000 1.366 42 I HN 0.491 nan 8.210 nan 0.000 0.466 43 T N 5.321 119.756 114.554 -0.197 0.000 2.864 43 T HA 0.262 4.612 4.350 0.000 0.000 0.299 43 T C -0.430 174.216 174.700 -0.090 0.000 1.011 43 T CA -0.666 61.325 62.100 -0.180 0.000 0.975 43 T CB 0.839 69.483 68.868 -0.374 0.000 0.962 43 T HN 0.466 nan 8.240 nan 0.000 0.448 44 E N 3.300 123.481 120.200 -0.030 0.000 2.331 44 E HA 0.422 4.772 4.350 0.000 0.000 0.272 44 E C -0.326 176.299 176.600 0.042 0.000 1.036 44 E CA -0.302 56.095 56.400 -0.004 0.000 0.864 44 E CB 1.009 30.706 29.700 -0.006 0.000 1.035 44 E HN 0.515 nan 8.360 nan 0.000 0.408 45 M N 1.717 121.338 119.600 0.035 0.000 2.383 45 M HA 0.438 4.918 4.480 0.000 0.000 0.325 45 M C -0.295 176.040 176.300 0.059 0.000 1.092 45 M CA -0.857 54.493 55.300 0.084 0.000 0.961 45 M CB 1.955 34.583 32.600 0.047 0.000 1.672 45 M HN 0.441 nan 8.290 nan 0.000 0.438 46 A N 2.457 125.309 122.820 0.053 0.000 2.425 46 A HA 0.245 4.565 4.320 0.000 0.000 0.249 46 A C 0.954 178.528 177.584 -0.016 0.000 1.084 46 A CA -0.392 51.592 52.037 -0.089 0.000 0.781 46 A CB 0.336 19.091 19.000 -0.408 0.000 1.019 46 A HN 0.979 nan 8.150 nan 0.000 0.490 47 K N 2.104 122.498 120.400 -0.010 0.000 2.218 47 K HA -0.158 4.162 4.320 0.000 0.000 0.205 47 K C 1.355 177.994 176.600 0.065 0.000 1.046 47 K CA 1.587 57.904 56.287 0.051 0.000 0.933 47 K CB -0.114 32.403 32.500 0.027 0.000 0.728 47 K HN 0.754 nan 8.250 nan 0.000 0.454 48 G N -0.217 108.578 108.800 -0.007 0.000 3.371 48 G HA2 -0.028 3.932 3.960 0.000 0.000 0.248 48 G HA3 -0.028 3.932 3.960 0.000 0.000 0.248 48 G C 0.423 175.431 174.900 0.179 0.000 1.161 48 G CA -0.246 44.875 45.100 0.035 0.000 0.796 48 G HN 0.426 nan 8.290 nan 0.000 0.539 49 H N -1.398 117.730 119.070 0.096 0.000 2.784 49 H HA 0.278 4.834 4.556 0.000 0.000 0.273 49 H C -0.909 174.532 175.328 0.189 0.000 1.112 49 H CA -0.563 55.547 56.048 0.104 0.000 1.162 49 H CB 0.937 30.750 29.762 0.084 0.000 1.586 49 H HN 0.226 nan 8.280 nan 0.000 0.548 50 F N 1.491 121.506 119.950 0.108 0.000 2.499 50 F HA 0.543 5.070 4.527 0.000 0.000 0.333 50 F C -0.196 175.621 175.800 0.029 0.000 1.138 50 F CA -0.942 57.087 58.000 0.049 0.000 0.945 50 F CB 1.270 40.295 39.000 0.042 0.000 1.181 50 F HN -0.081 nan 8.300 nan 0.000 0.435 51 G N 6.207 114.779 108.800 -0.379 0.000 2.420 51 G HA2 0.670 4.630 3.960 0.000 0.000 0.331 51 G HA3 0.670 4.630 3.960 0.000 0.000 0.331 51 G C -1.534 173.000 174.900 -0.610 0.000 1.168 51 G CA -0.713 44.146 45.100 -0.402 0.000 0.936 51 G HN 0.615 nan 8.290 nan 0.000 0.479 52 I N 1.263 121.570 120.570 -0.437 0.000 2.468 52 I HA 0.417 4.587 4.170 0.000 0.000 0.285 52 I C 0.905 176.916 176.117 -0.175 0.000 1.039 52 I CA -0.289 60.811 61.300 -0.334 0.000 1.074 52 I CB 2.010 39.824 38.000 -0.310 0.000 1.228 52 I HN 0.897 nan 8.210 nan 0.000 0.436 53 G N 4.130 112.854 108.800 -0.127 0.000 2.198 53 G HA2 -0.147 3.813 3.960 0.000 0.000 0.260 53 G HA3 -0.147 3.813 3.960 0.000 0.000 0.260 53 G C 0.958 175.813 174.900 -0.075 0.000 1.025 53 G CA 0.489 45.540 45.100 -0.081 0.000 0.769 53 G HN 1.571 nan 8.290 nan 0.000 0.507 54 G N -1.759 106.988 108.800 -0.088 0.000 2.157 54 G HA2 -0.159 3.801 3.960 0.000 0.000 0.248 54 G HA3 -0.159 3.801 3.960 0.000 0.000 0.248 54 G C -0.056 174.804 174.900 -0.067 0.000 0.979 54 G CA 1.006 46.065 45.100 -0.068 0.000 0.650 54 G HN 1.135 nan 8.290 nan 0.000 0.529 55 E N -0.600 119.546 120.200 -0.089 0.000 2.317 55 E HA 0.578 4.928 4.350 0.000 0.000 0.270 55 E C 0.504 177.045 176.600 -0.098 0.000 0.885 55 E CA -1.069 55.286 56.400 -0.074 0.000 0.760 55 E CB 1.650 31.316 29.700 -0.058 0.000 1.227 55 E HN 0.192 nan 8.360 nan 0.000 0.434 56 L N 1.996 123.183 121.223 -0.060 0.000 2.543 56 L HA -0.062 4.278 4.340 0.000 0.000 0.285 56 L C 1.427 178.265 176.870 -0.055 0.000 1.236 56 L CA 0.164 54.977 54.840 -0.045 0.000 0.871 56 L CB 0.262 42.319 42.059 -0.003 0.000 1.121 56 L HN 0.821 nan 8.230 nan 0.000 0.501 57 A N 2.197 124.989 122.820 -0.047 0.000 2.019 57 A HA -0.164 4.156 4.320 0.000 0.000 0.219 57 A C 2.351 179.959 177.584 0.040 0.000 1.164 57 A CA 1.620 53.658 52.037 0.001 0.000 0.644 57 A CB -0.475 18.632 19.000 0.178 0.000 0.805 57 A HN 0.928 nan 8.150 nan 0.000 0.449 58 S N 0.637 116.363 115.700 0.043 0.000 2.370 58 S HA -0.202 4.268 4.470 0.000 0.000 0.226 58 S C 1.568 176.177 174.600 0.015 0.000 1.033 58 S CA 1.568 59.787 58.200 0.032 0.000 1.011 58 S CB -0.448 62.767 63.200 0.025 0.000 0.852 58 S HN 0.656 nan 8.310 nan 0.000 0.457 59 K N 0.419 120.821 120.400 0.004 0.000 2.444 59 K HA 0.440 4.760 4.320 0.000 0.000 0.193 59 K C 0.099 176.695 176.600 -0.006 0.000 1.024 59 K CA -0.038 56.247 56.287 -0.002 0.000 1.077 59 K CB 0.296 32.791 32.500 -0.008 0.000 0.833 59 K HN 0.278 nan 8.250 nan 0.000 0.517 60 V N 0.000 119.911 119.914 -0.005 0.000 2.409 60 V HA 0.000 4.120 4.120 0.000 0.000 0.244 60 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 60 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556