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_A 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 -0.004 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 -0.002 0.000 0.726 2 I N 0.773 121.341 120.570 -0.003 0.000 2.478 2 I HA 0.684 4.854 4.170 0.000 0.000 0.287 2 I C -0.351 175.762 176.117 -0.006 0.000 1.042 2 I CA -0.595 60.701 61.300 -0.006 0.000 1.067 2 I CB 2.011 40.008 38.000 -0.005 0.000 1.233 2 I HN 0.564 nan 8.210 nan 0.000 0.431 3 A N 5.934 128.747 122.820 -0.011 0.000 2.330 3 A HA 0.701 5.021 4.320 0.000 0.000 0.327 3 A C -0.813 176.755 177.584 -0.027 0.000 1.155 3 A CA -0.504 51.526 52.037 -0.013 0.000 0.803 3 A CB 1.571 20.564 19.000 -0.013 0.000 1.208 3 A HN 0.713 nan 8.150 nan 0.000 0.477 4 Q N 2.184 121.968 119.800 -0.026 0.000 2.325 4 Q HA 0.666 5.006 4.340 0.000 0.000 0.270 4 Q C -1.767 174.188 176.000 -0.076 0.000 1.020 4 Q CA -0.391 55.370 55.803 -0.069 0.000 0.785 4 Q CB 1.102 29.804 28.738 -0.060 0.000 1.259 4 Q HN 0.700 nan 8.270 nan 0.000 0.452 5 I N 3.574 124.065 120.570 -0.133 0.000 2.389 5 I HA 0.289 4.459 4.170 0.000 0.000 0.288 5 I C -0.878 175.122 176.117 -0.196 0.000 0.999 5 I CA -0.841 60.399 61.300 -0.101 0.000 1.129 5 I CB 1.407 39.369 38.000 -0.064 0.000 1.288 5 I HN 0.665 nan 8.210 nan 0.000 0.444 6 H N 6.781 125.803 119.070 -0.081 0.000 2.594 6 H HA 0.584 5.140 4.556 0.000 0.000 0.304 6 H C -0.378 174.847 175.328 -0.171 0.000 1.068 6 H CA -0.314 55.661 56.048 -0.122 0.000 1.308 6 H CB 0.876 30.549 29.762 -0.149 0.000 1.409 6 H HN 0.484 nan 8.280 nan 0.000 0.460 7 I N 0.185 120.713 120.570 -0.070 0.000 2.828 7 I HA 0.393 4.563 4.170 0.000 0.000 0.302 7 I C -0.810 175.247 176.117 -0.101 0.000 1.101 7 I CA -1.197 60.042 61.300 -0.101 0.000 1.031 7 I CB 1.986 39.947 38.000 -0.065 0.000 1.231 7 I HN 0.331 nan 8.210 nan 0.000 0.427 8 L N 3.723 124.883 121.223 -0.105 0.000 2.456 8 L HA 0.155 4.495 4.340 0.000 0.000 0.272 8 L C 0.874 177.730 176.870 -0.023 0.000 1.189 8 L CA 0.022 54.833 54.840 -0.049 0.000 0.846 8 L CB 0.714 42.775 42.059 0.003 0.000 1.111 8 L HN 0.821 nan 8.230 nan 0.000 0.475 9 E N 2.145 122.338 120.200 -0.011 0.000 2.422 9 E HA 0.250 4.600 4.350 0.000 0.000 0.260 9 E C 0.663 177.259 176.600 -0.007 0.000 1.108 9 E CA 0.228 56.621 56.400 -0.012 0.000 0.943 9 E CB 0.628 30.321 29.700 -0.013 0.000 0.961 9 E HN 0.804 nan 8.360 nan 0.000 0.443 10 G N 1.554 110.349 108.800 -0.008 0.000 2.421 10 G HA2 -0.180 3.780 3.960 0.000 0.000 0.188 10 G HA3 -0.180 3.780 3.960 0.000 0.000 0.188 10 G C 0.093 174.990 174.900 -0.005 0.000 1.001 10 G CA -0.294 44.803 45.100 -0.005 0.000 0.693 10 G HN 0.445 nan 8.290 nan 0.000 0.479 11 R N 1.701 122.196 120.500 -0.009 0.000 2.531 11 R HA 0.612 4.952 4.340 0.000 0.000 0.273 11 R C 1.159 177.454 176.300 -0.009 0.000 1.070 11 R CA 0.581 56.676 56.100 -0.009 0.000 1.112 11 R CB 0.991 31.284 30.300 -0.012 0.000 1.049 11 R HN 0.471 nan 8.270 nan 0.000 0.508 12 S N 0.291 115.987 115.700 -0.008 0.000 2.614 12 S HA 0.064 4.534 4.470 0.000 0.000 0.265 12 S C 0.326 174.920 174.600 -0.009 0.000 1.303 12 S CA -0.606 57.590 58.200 -0.008 0.000 1.000 12 S CB 0.947 64.143 63.200 -0.006 0.000 0.935 12 S HN 0.530 nan 8.310 nan 0.000 0.551 13 D N 0.703 121.098 120.400 -0.009 0.000 2.144 13 D HA -0.084 4.556 4.640 0.000 0.000 0.199 13 D C 1.786 178.080 176.300 -0.010 0.000 0.984 13 D CA 1.514 55.508 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 0.840 nan 8.370 nan 0.000 0.465 14 E N 0.095 120.290 120.200 -0.008 0.000 2.077 14 E HA -0.187 4.163 4.350 0.000 0.000 0.193 14 E C 2.026 178.621 176.600 -0.008 0.000 0.989 14 E CA 0.871 57.267 56.400 -0.008 0.000 0.800 14 E CB 0.113 29.810 29.700 -0.006 0.000 0.746 14 E HN 0.292 nan 8.360 nan 0.000 0.452 15 Q N 0.032 119.826 119.800 -0.009 0.000 2.084 15 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 15 Q C 2.041 178.034 176.000 -0.012 0.000 0.978 15 Q CA 1.290 57.087 55.803 -0.009 0.000 0.844 15 Q CB 0.099 28.832 28.738 -0.008 0.000 0.898 15 Q HN 0.133 nan 8.270 nan 0.000 0.426 16 K N 0.359 120.750 120.400 -0.014 0.000 2.148 16 K HA -0.156 4.164 4.320 0.000 0.000 0.204 16 K C 1.853 178.443 176.600 -0.017 0.000 1.050 16 K CA 0.919 57.195 56.287 -0.018 0.000 0.942 16 K CB 0.020 32.507 32.500 -0.021 0.000 0.724 16 K HN 0.236 nan 8.250 nan 0.000 0.446 17 E N 0.173 120.364 120.200 -0.014 0.000 2.072 17 E HA -0.126 4.224 4.350 0.000 0.000 0.191 17 E C 1.783 178.376 176.600 -0.012 0.000 0.985 17 E CA 1.302 57.695 56.400 -0.013 0.000 0.801 17 E CB 0.171 29.865 29.700 -0.010 0.000 0.750 17 E HN 0.218 nan 8.360 nan 0.000 0.452 18 T N 1.438 115.986 114.554 -0.010 0.000 2.737 18 T HA -0.156 4.195 4.350 0.000 0.000 0.265 18 T C 1.821 176.515 174.700 -0.010 0.000 1.038 18 T CA 0.949 63.044 62.100 -0.009 0.000 1.144 18 T CB -0.279 68.585 68.868 -0.007 0.000 0.866 18 T HN 0.084 nan 8.240 nan 0.000 0.434 19 L N 1.235 122.450 121.223 -0.012 0.000 2.013 19 L HA -0.073 4.267 4.340 0.000 0.000 0.212 19 L C 2.176 179.036 176.870 -0.015 0.000 1.073 19 L CA 1.693 56.525 54.840 -0.014 0.000 0.753 19 L CB -0.685 41.363 42.059 -0.018 0.000 0.890 19 L HN 0.276 nan 8.230 nan 0.000 0.432 20 I N -0.767 119.793 120.570 -0.017 0.000 2.208 20 I HA -0.317 3.853 4.170 0.000 0.000 0.245 20 I C 2.761 178.869 176.117 -0.014 0.000 1.097 20 I CA 1.685 62.974 61.300 -0.018 0.000 1.363 20 I CB -0.335 37.654 38.000 -0.019 0.000 1.051 20 I HN 0.379 nan 8.210 nan 0.000 0.413 21 R N 1.008 121.501 120.500 -0.011 0.000 2.061 21 R HA -0.160 4.180 4.340 0.000 0.000 0.230 21 R C 2.226 178.522 176.300 -0.008 0.000 1.140 21 R CA 1.435 57.530 56.100 -0.009 0.000 0.940 21 R CB -0.165 30.131 30.300 -0.008 0.000 0.839 21 R HN 0.203 nan 8.270 nan 0.000 0.429 22 E N 0.379 120.574 120.200 -0.007 0.000 2.085 22 E HA -0.168 4.182 4.350 0.000 0.000 0.194 22 E C 2.123 178.720 176.600 -0.006 0.000 0.994 22 E CA 1.470 57.867 56.400 -0.006 0.000 0.801 22 E CB -0.274 29.423 29.700 -0.005 0.000 0.743 22 E HN 0.257 nan 8.360 nan 0.000 0.453 23 V N 1.335 121.244 119.914 -0.008 0.000 2.407 23 V HA -0.210 3.910 4.120 0.000 0.000 0.248 23 V C 2.395 178.485 176.094 -0.007 0.000 1.055 23 V CA 1.736 64.032 62.300 -0.008 0.000 1.049 23 V CB -0.406 31.411 31.823 -0.011 0.000 0.662 23 V HN 0.184 nan 8.190 nan 0.000 0.455 24 S N -0.647 115.048 115.700 -0.008 0.000 2.368 24 S HA -0.232 4.238 4.470 0.000 0.000 0.225 24 S C 1.962 176.559 174.600 -0.005 0.000 1.030 24 S CA 1.634 59.830 58.200 -0.007 0.000 0.999 24 S CB -0.205 62.990 63.200 -0.008 0.000 0.844 24 S HN 0.659 nan 8.310 nan 0.000 0.459 25 E N 1.075 121.272 120.200 -0.005 0.000 2.072 25 E HA -0.041 4.309 4.350 0.000 0.000 0.191 25 E C 2.246 178.845 176.600 -0.003 0.000 0.985 25 E CA 0.952 57.349 56.400 -0.004 0.000 0.801 25 E CB -0.255 29.443 29.700 -0.004 0.000 0.750 25 E HN 0.474 nan 8.360 nan 0.000 0.452 26 A N 0.593 123.411 122.820 -0.003 0.000 1.940 26 A HA -0.195 4.125 4.320 0.000 0.000 0.219 26 A C 2.145 179.728 177.584 -0.001 0.000 1.176 26 A CA 1.231 53.267 52.037 -0.002 0.000 0.631 26 A CB -0.580 18.419 19.000 -0.002 0.000 0.814 26 A HN 0.232 nan 8.150 nan 0.000 0.446 27 I N -0.953 119.616 120.570 -0.002 0.000 2.233 27 I HA -0.179 3.992 4.170 0.000 0.000 0.243 27 I C 2.866 178.982 176.117 -0.002 0.000 1.093 27 I CA 1.416 62.715 61.300 -0.002 0.000 1.380 27 I CB -0.276 37.722 38.000 -0.003 0.000 1.067 27 I HN 0.454 nan 8.210 nan 0.000 0.413 28 S N 1.082 116.781 115.700 -0.002 0.000 2.356 28 S HA -0.253 4.217 4.470 0.000 0.000 0.223 28 S C 2.318 176.917 174.600 -0.001 0.000 1.032 28 S CA 1.561 59.760 58.200 -0.002 0.000 1.005 28 S CB -0.293 62.906 63.200 -0.003 0.000 0.867 28 S HN 0.355 nan 8.310 nan 0.000 0.449 29 R N 0.190 120.689 120.500 -0.001 0.000 2.075 29 R HA 0.010 4.350 4.340 0.000 0.000 0.232 29 R C 2.383 178.683 176.300 -0.000 0.000 1.126 29 R CA 1.694 57.793 56.100 -0.001 0.000 0.963 29 R CB -0.770 29.529 30.300 -0.001 0.000 0.858 29 R HN 0.418 nan 8.270 nan 0.000 0.435 30 S N 0.675 116.375 115.700 -0.000 0.000 2.382 30 S HA -0.026 4.444 4.470 0.000 0.000 0.228 30 S C 1.616 176.217 174.600 0.001 0.000 1.027 30 S CA 1.145 59.345 58.200 0.001 0.000 0.991 30 S CB 0.029 63.229 63.200 0.001 0.000 0.823 30 S HN 0.349 nan 8.310 nan 0.000 0.469 31 L N 0.494 121.717 121.223 0.000 0.000 2.693 31 L HA 0.259 4.599 4.340 0.000 0.000 0.235 31 L C -0.347 176.523 176.870 0.000 0.000 1.127 31 L CA -0.065 54.776 54.840 0.000 0.000 0.914 31 L CB -0.021 42.038 42.059 0.000 0.000 1.193 31 L HN 0.041 nan 8.230 nan 0.000 0.502 32 D N 1.267 121.667 120.400 -0.000 0.000 2.699 32 D HA -0.148 4.492 4.640 0.000 0.000 0.239 32 D C 0.198 176.498 176.300 -0.001 0.000 1.136 32 D CA 0.993 54.993 54.000 -0.000 0.000 0.668 32 D CB -0.491 40.309 40.800 -0.000 0.000 1.060 32 D HN 0.400 nan 8.370 nan 0.000 0.429 33 A N 0.302 123.121 122.820 -0.001 0.000 2.340 33 A HA 0.707 5.027 4.320 0.000 0.000 0.331 33 A C -2.394 175.189 177.584 -0.002 0.000 1.140 33 A CA -1.384 50.652 52.037 -0.001 0.000 0.801 33 A CB 1.279 20.278 19.000 -0.001 0.000 1.234 33 A HN -0.137 nan 8.150 nan 0.000 0.469 34 P HA 0.052 nan 4.420 nan 0.000 0.264 34 P C 0.913 178.211 177.300 -0.003 0.000 1.193 34 P CA -0.283 62.815 63.100 -0.002 0.000 0.763 34 P CB 0.485 32.184 31.700 -0.002 0.000 0.810 35 L N 4.484 125.706 121.223 -0.003 0.000 2.081 35 L HA -0.186 4.155 4.340 0.000 0.000 0.212 35 L C 2.011 178.879 176.870 -0.004 0.000 1.080 35 L CA 2.648 57.486 54.840 -0.004 0.000 0.754 35 L CB -1.669 40.388 42.059 -0.004 0.000 0.893 35 L HN 0.464 nan 8.230 nan 0.000 0.433 36 T N -3.925 110.627 114.554 -0.004 0.000 3.051 36 T HA -0.113 4.237 4.350 0.000 0.000 0.269 36 T C 1.805 176.503 174.700 -0.004 0.000 1.127 36 T CA 1.019 63.117 62.100 -0.004 0.000 1.107 36 T CB -0.794 68.072 68.868 -0.004 0.000 0.898 36 T HN 0.542 nan 8.240 nan 0.000 0.517 37 S N 0.335 116.033 115.700 -0.004 0.000 2.558 37 S HA 0.213 4.683 4.470 0.000 0.000 0.217 37 S C 0.544 175.142 174.600 -0.004 0.000 0.975 37 S CA -0.571 57.627 58.200 -0.004 0.000 0.912 37 S CB -0.422 62.777 63.200 -0.003 0.000 0.776 37 S HN 0.349 nan 8.310 nan 0.000 0.526 38 V N 2.385 122.296 119.914 -0.005 0.000 2.432 38 V HA 0.470 4.590 4.120 0.000 0.000 0.271 38 V C 0.225 176.314 176.094 -0.008 0.000 1.046 38 V CA -0.457 61.840 62.300 -0.006 0.000 0.945 38 V CB 0.587 32.406 31.823 -0.006 0.000 0.992 38 V HN 0.334 nan 8.190 nan 0.000 0.471 39 R N 3.157 123.651 120.500 -0.010 0.000 2.534 39 R HA 0.759 5.099 4.340 0.000 0.000 0.301 39 R C -1.437 174.853 176.300 -0.016 0.000 0.961 39 R CA -0.510 55.583 56.100 -0.012 0.000 0.871 39 R CB 2.295 32.588 30.300 -0.011 0.000 1.170 39 R HN 0.570 nan 8.270 nan 0.000 0.446 40 V N 5.300 125.202 119.914 -0.020 0.000 2.604 40 V HA 0.519 4.639 4.120 0.000 0.000 0.305 40 V C -0.294 175.779 176.094 -0.036 0.000 1.043 40 V CA -0.705 61.579 62.300 -0.027 0.000 0.888 40 V CB 2.054 33.862 31.823 -0.026 0.000 0.995 40 V HN 0.634 nan 8.190 nan 0.000 0.429 41 I N 5.284 125.824 120.570 -0.050 0.000 2.436 41 I HA 0.507 4.677 4.170 0.000 0.000 0.289 41 I C -0.674 175.384 176.117 -0.098 0.000 1.010 41 I CA -0.378 60.882 61.300 -0.067 0.000 1.098 41 I CB 1.942 39.900 38.000 -0.071 0.000 1.266 41 I HN 0.413 nan 8.210 nan 0.000 0.434 42 I N 5.303 125.817 120.570 -0.094 0.000 2.336 42 I HA 0.341 4.511 4.170 0.000 0.000 0.292 42 I C -0.313 175.719 176.117 -0.142 0.000 0.991 42 I CA -0.183 61.049 61.300 -0.114 0.000 1.227 42 I CB 1.774 39.729 38.000 -0.075 0.000 1.366 42 I HN 0.494 nan 8.210 nan 0.000 0.466 43 T N 5.373 119.794 114.554 -0.222 0.000 2.815 43 T HA 0.289 4.639 4.350 0.000 0.000 0.289 43 T C -0.383 174.240 174.700 -0.128 0.000 1.000 43 T CA -0.660 61.313 62.100 -0.212 0.000 0.958 43 T CB 0.998 69.618 68.868 -0.413 0.000 0.944 43 T HN 0.469 nan 8.240 nan 0.000 0.442 44 E N 3.053 123.222 120.200 -0.052 0.000 2.301 44 E HA 0.442 4.792 4.350 0.000 0.000 0.275 44 E C -0.363 176.253 176.600 0.027 0.000 1.030 44 E CA -0.410 55.977 56.400 -0.021 0.000 0.852 44 E CB 1.048 30.738 29.700 -0.018 0.000 1.060 44 E HN 0.508 nan 8.360 nan 0.000 0.401 45 M N 1.832 121.447 119.600 0.024 0.000 2.364 45 M HA 0.433 4.913 4.480 0.000 0.000 0.334 45 M C -0.303 176.023 176.300 0.044 0.000 1.107 45 M CA -0.835 54.510 55.300 0.075 0.000 0.988 45 M CB 1.925 34.557 32.600 0.054 0.000 1.673 45 M HN 0.454 nan 8.290 nan 0.000 0.441 46 A N 2.673 125.500 122.820 0.012 0.000 2.445 46 A HA 0.239 4.559 4.320 0.000 0.000 0.242 46 A C 0.973 178.523 177.584 -0.057 0.000 1.075 46 A CA -0.393 51.569 52.037 -0.125 0.000 0.777 46 A CB 0.340 19.084 19.000 -0.426 0.000 1.013 46 A HN 0.984 nan 8.150 nan 0.000 0.493 47 K N 2.145 122.525 120.400 -0.032 0.000 2.218 47 K HA -0.157 4.163 4.320 0.000 0.000 0.205 47 K C 1.444 178.070 176.600 0.045 0.000 1.046 47 K CA 1.574 57.881 56.287 0.034 0.000 0.933 47 K CB -0.165 32.346 32.500 0.018 0.000 0.728 47 K HN 0.750 nan 8.250 nan 0.000 0.454 48 G N 0.027 108.807 108.800 -0.034 0.000 3.088 48 G HA2 -0.077 3.883 3.960 0.000 0.000 0.212 48 G HA3 -0.077 3.883 3.960 0.000 0.000 0.212 48 G C 0.557 175.572 174.900 0.192 0.000 1.173 48 G CA -0.122 44.993 45.100 0.024 0.000 0.779 48 G HN 0.456 nan 8.290 nan 0.000 0.540 49 H N -1.642 117.485 119.070 0.095 0.000 2.672 49 H HA 0.282 4.838 4.556 0.000 0.000 0.277 49 H C -0.834 174.610 175.328 0.193 0.000 1.074 49 H CA -0.634 55.479 56.048 0.107 0.000 1.173 49 H CB 0.873 30.689 29.762 0.089 0.000 1.558 49 H HN 0.216 nan 8.280 nan 0.000 0.539 50 F N 1.626 121.644 119.950 0.113 0.000 2.499 50 F HA 0.550 5.077 4.527 0.000 0.000 0.333 50 F C -0.111 175.710 175.800 0.034 0.000 1.138 50 F CA -1.031 57.003 58.000 0.056 0.000 0.945 50 F CB 1.252 40.280 39.000 0.047 0.000 1.181 50 F HN -0.080 nan 8.300 nan 0.000 0.435 51 G N 6.255 114.824 108.800 -0.385 0.000 2.448 51 G HA2 0.679 4.640 3.960 0.000 0.000 0.324 51 G HA3 0.679 4.640 3.960 0.000 0.000 0.324 51 G C -1.550 172.992 174.900 -0.598 0.000 1.203 51 G CA -0.726 44.132 45.100 -0.404 0.000 0.954 51 G HN 0.605 nan 8.290 nan 0.000 0.480 52 I N 1.256 121.571 120.570 -0.424 0.000 2.500 52 I HA 0.406 4.576 4.170 0.000 0.000 0.286 52 I C 0.879 176.894 176.117 -0.170 0.000 1.063 52 I CA -0.344 60.764 61.300 -0.319 0.000 1.062 52 I CB 1.997 39.812 38.000 -0.308 0.000 1.223 52 I HN 0.911 nan 8.210 nan 0.000 0.435 53 G N 4.075 112.804 108.800 -0.120 0.000 2.198 53 G HA2 -0.155 3.805 3.960 0.000 0.000 0.260 53 G HA3 -0.155 3.805 3.960 0.000 0.000 0.260 53 G C 0.982 175.839 174.900 -0.070 0.000 1.025 53 G CA 0.498 45.551 45.100 -0.077 0.000 0.769 53 G HN 1.565 nan 8.290 nan 0.000 0.507 54 G N -1.987 106.764 108.800 -0.083 0.000 2.176 54 G HA2 -0.192 3.768 3.960 0.000 0.000 0.253 54 G HA3 -0.192 3.768 3.960 0.000 0.000 0.253 54 G C 0.039 174.901 174.900 -0.063 0.000 0.979 54 G CA 0.983 46.044 45.100 -0.064 0.000 0.641 54 G HN 0.966 nan 8.290 nan 0.000 0.530 55 E N -0.181 119.970 120.200 -0.083 0.000 2.221 55 E HA 0.570 4.920 4.350 0.000 0.000 0.268 55 E C 0.772 177.314 176.600 -0.097 0.000 0.933 55 E CA -0.906 55.451 56.400 -0.071 0.000 0.809 55 E CB 1.263 30.927 29.700 -0.061 0.000 1.190 55 E HN 0.265 nan 8.360 nan 0.000 0.406 56 L N 1.984 123.170 121.223 -0.062 0.000 2.499 56 L HA -0.010 4.330 4.340 0.000 0.000 0.273 56 L C 1.567 178.393 176.870 -0.073 0.000 1.195 56 L CA 0.010 54.818 54.840 -0.054 0.000 0.882 56 L CB 0.511 42.564 42.059 -0.010 0.000 1.133 56 L HN 0.704 nan 8.230 nan 0.000 0.483 57 A N 2.769 125.522 122.820 -0.111 0.000 1.948 57 A HA -0.228 4.092 4.320 0.000 0.000 0.220 57 A C 2.380 179.971 177.584 0.011 0.000 1.177 57 A CA 2.036 54.023 52.037 -0.084 0.000 0.636 57 A CB -0.597 18.415 19.000 0.019 0.000 0.815 57 A HN 0.934 nan 8.150 nan 0.000 0.449 58 S N 0.842 116.563 115.700 0.035 0.000 2.392 58 S HA -0.234 4.236 4.470 0.000 0.000 0.232 58 S C 1.462 176.070 174.600 0.013 0.000 1.041 58 S CA 1.659 59.879 58.200 0.033 0.000 1.026 58 S CB -0.413 62.805 63.200 0.029 0.000 0.845 58 S HN 0.763 nan 8.310 nan 0.000 0.465 59 K N 0.347 120.747 120.400 -0.001 0.000 2.832 59 K HA 0.586 4.906 4.320 0.000 0.000 0.211 59 K C -0.405 176.187 176.600 -0.013 0.000 1.112 59 K CA -0.435 55.849 56.287 -0.006 0.000 1.108 59 K CB 0.454 32.950 32.500 -0.007 0.000 0.899 59 K HN 0.310 nan 8.250 nan 0.000 0.464 60 V N 0.000 119.905 119.914 -0.015 0.000 2.409 60 V HA 0.000 4.120 4.120 0.000 0.000 0.244 60 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 60 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556