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_R DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELAS 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 -0.004 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 1.141 121.709 120.570 -0.004 0.000 2.439 2 I HA 0.684 4.854 4.170 0.000 0.000 0.285 2 I C -0.208 175.905 176.117 -0.007 0.000 1.021 2 I CA -0.573 60.723 61.300 -0.007 0.000 1.091 2 I CB 1.983 39.979 38.000 -0.006 0.000 1.242 2 I HN 0.551 nan 8.210 nan 0.000 0.439 3 A N 5.969 128.782 122.820 -0.013 0.000 2.330 3 A HA 0.683 5.003 4.320 0.000 0.000 0.327 3 A C -0.702 176.865 177.584 -0.029 0.000 1.155 3 A CA -0.487 51.542 52.037 -0.014 0.000 0.803 3 A CB 1.407 20.399 19.000 -0.013 0.000 1.208 3 A HN 0.715 nan 8.150 nan 0.000 0.477 4 Q N 2.368 122.149 119.800 -0.031 0.000 2.327 4 Q HA 0.638 4.978 4.340 0.000 0.000 0.270 4 Q C -1.794 174.156 176.000 -0.084 0.000 1.022 4 Q CA -0.365 55.394 55.803 -0.074 0.000 0.773 4 Q CB 0.963 29.660 28.738 -0.070 0.000 1.251 4 Q HN 0.687 nan 8.270 nan 0.000 0.457 5 I N 3.342 123.835 120.570 -0.128 0.000 2.378 5 I HA 0.289 4.459 4.170 0.000 0.000 0.291 5 I C -0.779 175.226 176.117 -0.186 0.000 0.992 5 I CA -0.765 60.476 61.300 -0.097 0.000 1.154 5 I CB 1.476 39.441 38.000 -0.059 0.000 1.315 5 I HN 0.649 nan 8.210 nan 0.000 0.448 6 H N 6.668 125.691 119.070 -0.077 0.000 2.594 6 H HA 0.591 5.147 4.556 0.000 0.000 0.304 6 H C -0.361 174.869 175.328 -0.164 0.000 1.068 6 H CA -0.353 55.624 56.048 -0.117 0.000 1.308 6 H CB 0.810 30.487 29.762 -0.142 0.000 1.409 6 H HN 0.476 nan 8.280 nan 0.000 0.460 7 I N 0.152 120.688 120.570 -0.058 0.000 2.892 7 I HA 0.425 4.595 4.170 0.000 0.000 0.306 7 I C -0.850 175.211 176.117 -0.094 0.000 1.078 7 I CA -1.276 59.969 61.300 -0.091 0.000 1.032 7 I CB 2.011 39.975 38.000 -0.060 0.000 1.229 7 I HN 0.321 nan 8.210 nan 0.000 0.435 8 L N 3.202 124.367 121.223 -0.096 0.000 2.426 8 L HA 0.199 4.539 4.340 0.000 0.000 0.271 8 L C 0.873 177.729 176.870 -0.024 0.000 1.169 8 L CA -0.143 54.666 54.840 -0.052 0.000 0.836 8 L CB 0.738 42.788 42.059 -0.014 0.000 1.112 8 L HN 0.778 nan 8.230 nan 0.000 0.465 9 E N 2.148 122.342 120.200 -0.011 0.000 2.422 9 E HA 0.217 4.567 4.350 0.000 0.000 0.260 9 E C 0.638 177.234 176.600 -0.007 0.000 1.108 9 E CA 0.316 56.710 56.400 -0.010 0.000 0.943 9 E CB 0.740 30.434 29.700 -0.009 0.000 0.961 9 E HN 0.801 nan 8.360 nan 0.000 0.443 10 G N 1.734 110.529 108.800 -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 0.066 174.963 174.900 -0.006 0.000 1.000 10 G CA -0.277 44.820 45.100 -0.005 0.000 0.693 10 G HN 0.457 nan 8.290 nan 0.000 0.480 11 R N 1.651 122.145 120.500 -0.009 0.000 2.528 11 R HA 0.674 5.014 4.340 0.000 0.000 0.271 11 R C 1.129 177.423 176.300 -0.009 0.000 1.056 11 R CA 0.408 56.503 56.100 -0.009 0.000 1.117 11 R CB 0.999 31.292 30.300 -0.012 0.000 1.085 11 R HN 0.488 nan 8.270 nan 0.000 0.530 12 S N -0.070 115.626 115.700 -0.008 0.000 2.645 12 S HA 0.131 4.601 4.470 0.000 0.000 0.266 12 S C 0.267 174.861 174.600 -0.009 0.000 1.258 12 S CA -0.592 57.604 58.200 -0.007 0.000 0.990 12 S CB 0.861 64.057 63.200 -0.006 0.000 0.967 12 S HN 0.486 nan 8.310 nan 0.000 0.556 13 D N 0.807 121.202 120.400 -0.008 0.000 2.144 13 D HA -0.030 4.610 4.640 0.000 0.000 0.199 13 D C 1.795 178.089 176.300 -0.009 0.000 0.984 13 D CA 1.367 55.362 54.000 -0.009 0.000 0.834 13 D CB -0.338 40.457 40.800 -0.008 0.000 0.955 13 D HN 0.693 nan 8.370 nan 0.000 0.465 14 E N 0.567 120.762 120.200 -0.008 0.000 2.051 14 E HA -0.152 4.198 4.350 0.000 0.000 0.192 14 E C 2.150 178.745 176.600 -0.008 0.000 0.991 14 E CA 0.912 57.307 56.400 -0.007 0.000 0.799 14 E CB -0.167 29.529 29.700 -0.006 0.000 0.748 14 E HN 0.371 nan 8.360 nan 0.000 0.449 15 Q N 0.345 120.140 119.800 -0.008 0.000 2.096 15 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 15 Q C 1.996 177.990 176.000 -0.012 0.000 0.982 15 Q CA 1.332 57.130 55.803 -0.009 0.000 0.850 15 Q CB -0.125 28.608 28.738 -0.008 0.000 0.901 15 Q HN 0.208 nan 8.270 nan 0.000 0.422 16 K N 0.510 120.902 120.400 -0.014 0.000 2.155 16 K HA -0.124 4.196 4.320 0.000 0.000 0.203 16 K C 1.899 178.489 176.600 -0.016 0.000 1.052 16 K CA 0.701 56.978 56.287 -0.017 0.000 0.948 16 K CB 0.011 32.499 32.500 -0.020 0.000 0.728 16 K HN 0.238 nan 8.250 nan 0.000 0.448 17 E N 0.465 120.657 120.200 -0.013 0.000 2.106 17 E HA -0.120 4.230 4.350 0.000 0.000 0.192 17 E C 1.542 178.136 176.600 -0.011 0.000 0.984 17 E CA 1.104 57.497 56.400 -0.012 0.000 0.806 17 E CB 0.219 29.913 29.700 -0.010 0.000 0.750 17 E HN 0.210 nan 8.360 nan 0.000 0.458 18 T N 1.412 115.960 114.554 -0.010 0.000 2.812 18 T HA -0.125 4.225 4.350 0.000 0.000 0.264 18 T C 1.808 176.502 174.700 -0.010 0.000 1.042 18 T CA 0.722 62.817 62.100 -0.009 0.000 1.140 18 T CB -0.201 68.663 68.868 -0.007 0.000 0.870 18 T HN 0.090 nan 8.240 nan 0.000 0.445 19 L N 1.333 122.549 121.223 -0.012 0.000 2.013 19 L HA -0.035 4.305 4.340 0.000 0.000 0.212 19 L C 2.151 179.012 176.870 -0.015 0.000 1.073 19 L CA 1.662 56.494 54.840 -0.014 0.000 0.753 19 L CB -0.664 41.385 42.059 -0.018 0.000 0.890 19 L HN 0.265 nan 8.230 nan 0.000 0.432 20 I N -0.898 119.662 120.570 -0.017 0.000 2.208 20 I HA -0.304 3.866 4.170 0.000 0.000 0.245 20 I C 2.781 178.890 176.117 -0.013 0.000 1.097 20 I CA 1.406 62.696 61.300 -0.017 0.000 1.363 20 I CB -0.371 37.618 38.000 -0.018 0.000 1.051 20 I HN 0.336 nan 8.210 nan 0.000 0.413 21 R N 0.606 121.099 120.500 -0.011 0.000 2.062 21 R HA -0.123 4.217 4.340 0.000 0.000 0.226 21 R C 2.194 178.489 176.300 -0.008 0.000 1.125 21 R CA 1.089 57.184 56.100 -0.009 0.000 0.966 21 R CB 0.016 30.311 30.300 -0.008 0.000 0.861 21 R HN 0.284 nan 8.270 nan 0.000 0.433 22 E N 0.258 120.453 120.200 -0.007 0.000 2.051 22 E HA -0.148 4.202 4.350 0.000 0.000 0.192 22 E C 2.060 178.657 176.600 -0.006 0.000 0.991 22 E CA 1.123 57.519 56.400 -0.006 0.000 0.799 22 E CB -0.234 29.463 29.700 -0.006 0.000 0.748 22 E HN 0.151 nan 8.360 nan 0.000 0.449 23 V N 1.219 121.128 119.914 -0.008 0.000 2.427 23 V HA -0.191 3.929 4.120 0.000 0.000 0.248 23 V C 2.405 178.494 176.094 -0.007 0.000 1.051 23 V CA 1.622 63.918 62.300 -0.008 0.000 1.048 23 V CB -0.359 31.457 31.823 -0.011 0.000 0.666 23 V HN 0.181 nan 8.190 nan 0.000 0.456 24 S N -0.633 115.062 115.700 -0.008 0.000 2.382 24 S HA -0.175 4.295 4.470 0.000 0.000 0.228 24 S C 1.912 176.509 174.600 -0.006 0.000 1.027 24 S CA 1.290 59.485 58.200 -0.008 0.000 0.991 24 S CB -0.204 62.991 63.200 -0.009 0.000 0.823 24 S HN 0.659 nan 8.310 nan 0.000 0.469 25 E N 1.454 121.651 120.200 -0.005 0.000 2.047 25 E HA -0.054 4.296 4.350 0.000 0.000 0.191 25 E C 2.453 179.051 176.600 -0.003 0.000 0.987 25 E CA 1.022 57.420 56.400 -0.004 0.000 0.799 25 E CB -0.406 29.292 29.700 -0.003 0.000 0.752 25 E HN 0.491 nan 8.360 nan 0.000 0.449 26 A N 1.755 124.573 122.820 -0.003 0.000 1.917 26 A HA -0.196 4.124 4.320 0.000 0.000 0.219 26 A C 2.294 179.877 177.584 -0.001 0.000 1.182 26 A CA 1.319 53.355 52.037 -0.002 0.000 0.633 26 A CB -0.744 18.255 19.000 -0.002 0.000 0.819 26 A HN 0.144 nan 8.150 nan 0.000 0.448 27 I N -0.718 119.851 120.570 -0.002 0.000 2.202 27 I HA -0.217 3.953 4.170 0.000 0.000 0.242 27 I C 2.900 179.016 176.117 -0.002 0.000 1.091 27 I CA 1.551 62.850 61.300 -0.002 0.000 1.368 27 I CB -0.281 37.718 38.000 -0.003 0.000 1.058 27 I HN 0.469 nan 8.210 nan 0.000 0.410 28 S N 0.696 116.395 115.700 -0.002 0.000 2.368 28 S HA -0.239 4.231 4.470 0.000 0.000 0.225 28 S C 2.239 176.838 174.600 -0.001 0.000 1.030 28 S CA 1.454 59.653 58.200 -0.002 0.000 0.999 28 S CB -0.225 62.973 63.200 -0.003 0.000 0.844 28 S HN 0.284 nan 8.310 nan 0.000 0.459 29 R N 0.291 120.790 120.500 -0.001 0.000 2.070 29 R HA -0.014 4.326 4.340 0.000 0.000 0.233 29 R C 2.687 178.987 176.300 -0.000 0.000 1.137 29 R CA 1.838 57.937 56.100 -0.001 0.000 0.945 29 R CB -0.563 29.736 30.300 -0.001 0.000 0.845 29 R HN 0.449 nan 8.270 nan 0.000 0.430 30 S N 0.606 116.306 115.700 0.000 0.000 2.370 30 S HA -0.106 4.364 4.470 0.000 0.000 0.226 30 S C 1.620 176.220 174.600 0.001 0.000 1.033 30 S CA 1.116 59.316 58.200 0.001 0.000 1.011 30 S CB -0.056 63.145 63.200 0.001 0.000 0.852 30 S HN 0.301 nan 8.310 nan 0.000 0.457 31 L N 0.726 121.949 121.223 0.000 0.000 2.640 31 L HA 0.235 4.575 4.340 0.000 0.000 0.230 31 L C 0.130 177.000 176.870 0.000 0.000 1.123 31 L CA 0.016 54.856 54.840 0.000 0.000 0.900 31 L CB -0.217 41.842 42.059 0.000 0.000 1.146 31 L HN 0.149 nan 8.230 nan 0.000 0.484 32 D N 1.574 121.974 120.400 -0.000 0.000 2.723 32 D HA -0.157 4.483 4.640 0.000 0.000 0.236 32 D C 0.177 176.477 176.300 -0.001 0.000 1.138 32 D CA 0.791 54.791 54.000 -0.000 0.000 0.676 32 D CB -0.123 40.677 40.800 -0.000 0.000 1.069 32 D HN 0.400 nan 8.370 nan 0.000 0.430 33 A N 0.945 123.765 122.820 -0.001 0.000 2.325 33 A HA 0.688 5.008 4.320 0.000 0.000 0.333 33 A C -2.246 175.337 177.584 -0.002 0.000 1.155 33 A CA -1.130 50.907 52.037 -0.001 0.000 0.814 33 A CB 1.240 20.239 19.000 -0.001 0.000 1.206 33 A HN -0.001 nan 8.150 nan 0.000 0.482 34 P HA -0.001 nan 4.420 nan 0.000 0.264 34 P C 0.841 178.139 177.300 -0.003 0.000 1.193 34 P CA -0.223 62.876 63.100 -0.002 0.000 0.763 34 P CB 0.619 32.318 31.700 -0.002 0.000 0.810 35 L N 4.788 126.009 121.223 -0.003 0.000 2.081 35 L HA -0.191 4.149 4.340 0.000 0.000 0.212 35 L C 2.299 179.167 176.870 -0.004 0.000 1.080 35 L CA 2.877 57.715 54.840 -0.004 0.000 0.754 35 L CB -1.813 40.244 42.059 -0.004 0.000 0.893 35 L HN 0.529 nan 8.230 nan 0.000 0.433 36 T N -3.855 110.697 114.554 -0.004 0.000 3.077 36 T HA -0.102 4.248 4.350 0.000 0.000 0.269 36 T C 1.740 176.438 174.700 -0.004 0.000 1.146 36 T CA 1.064 63.161 62.100 -0.004 0.000 1.091 36 T CB -0.750 68.115 68.868 -0.004 0.000 0.892 36 T HN 0.563 nan 8.240 nan 0.000 0.533 37 S N 0.026 115.723 115.700 -0.004 0.000 2.524 37 S HA 0.264 4.734 4.470 0.000 0.000 0.216 37 S C 0.528 175.125 174.600 -0.005 0.000 0.987 37 S CA -0.532 57.666 58.200 -0.004 0.000 0.909 37 S CB -0.296 62.903 63.200 -0.003 0.000 0.781 37 S HN 0.342 nan 8.310 nan 0.000 0.521 38 V N 2.484 122.395 119.914 -0.005 0.000 2.555 38 V HA 0.507 4.627 4.120 0.000 0.000 0.286 38 V C 0.149 176.238 176.094 -0.009 0.000 1.044 38 V CA -0.343 61.953 62.300 -0.007 0.000 1.026 38 V CB 0.621 32.440 31.823 -0.007 0.000 0.981 38 V HN 0.272 nan 8.190 nan 0.000 0.480 39 R N 3.013 123.507 120.500 -0.010 0.000 2.480 39 R HA 0.730 5.070 4.340 0.000 0.000 0.306 39 R C -1.341 174.949 176.300 -0.017 0.000 0.958 39 R CA -0.336 55.756 56.100 -0.013 0.000 0.861 39 R CB 2.037 32.330 30.300 -0.012 0.000 1.171 39 R HN 0.555 nan 8.270 nan 0.000 0.445 40 V N 5.281 125.183 119.914 -0.021 0.000 2.604 40 V HA 0.569 4.689 4.120 0.000 0.000 0.305 40 V C -0.303 175.769 176.094 -0.037 0.000 1.043 40 V CA -0.712 61.571 62.300 -0.028 0.000 0.888 40 V CB 2.028 33.836 31.823 -0.026 0.000 0.995 40 V HN 0.628 nan 8.190 nan 0.000 0.429 41 I N 5.254 125.794 120.570 -0.051 0.000 2.418 41 I HA 0.499 4.669 4.170 0.000 0.000 0.287 41 I C -0.663 175.396 176.117 -0.097 0.000 1.008 41 I CA -0.345 60.915 61.300 -0.066 0.000 1.104 41 I CB 1.954 39.912 38.000 -0.071 0.000 1.264 41 I HN 0.422 nan 8.210 nan 0.000 0.438 42 I N 5.267 125.782 120.570 -0.091 0.000 2.359 42 I HA 0.345 4.515 4.170 0.000 0.000 0.294 42 I C -0.235 175.802 176.117 -0.134 0.000 0.987 42 I CA -0.133 61.102 61.300 -0.110 0.000 1.225 42 I CB 1.729 39.686 38.000 -0.072 0.000 1.366 42 I HN 0.489 nan 8.210 nan 0.000 0.466 43 T N 5.423 119.856 114.554 -0.202 0.000 2.864 43 T HA 0.266 4.616 4.350 0.000 0.000 0.299 43 T C -0.425 174.211 174.700 -0.107 0.000 1.011 43 T CA -0.661 61.322 62.100 -0.194 0.000 0.975 43 T CB 0.834 69.459 68.868 -0.405 0.000 0.962 43 T HN 0.470 nan 8.240 nan 0.000 0.448 44 E N 3.234 123.410 120.200 -0.039 0.000 2.331 44 E HA 0.435 4.785 4.350 0.000 0.000 0.272 44 E C -0.320 176.303 176.600 0.038 0.000 1.036 44 E CA -0.359 56.035 56.400 -0.010 0.000 0.864 44 E CB 1.054 30.749 29.700 -0.010 0.000 1.035 44 E HN 0.511 nan 8.360 nan 0.000 0.408 45 M N 1.714 121.335 119.600 0.034 0.000 2.364 45 M HA 0.439 4.919 4.480 0.000 0.000 0.334 45 M C -0.274 176.063 176.300 0.061 0.000 1.107 45 M CA -0.837 54.514 55.300 0.085 0.000 0.988 45 M CB 1.925 34.555 32.600 0.050 0.000 1.673 45 M HN 0.453 nan 8.290 nan 0.000 0.441 46 A N 2.487 125.340 122.820 0.055 0.000 2.407 46 A HA 0.254 4.574 4.320 0.000 0.000 0.248 46 A C 0.947 178.519 177.584 -0.019 0.000 1.082 46 A CA -0.403 51.580 52.037 -0.091 0.000 0.785 46 A CB 0.360 19.109 19.000 -0.419 0.000 1.020 46 A HN 0.977 nan 8.150 nan 0.000 0.489 47 K N 1.940 122.332 120.400 -0.014 0.000 2.218 47 K HA -0.148 4.172 4.320 0.000 0.000 0.205 47 K C 1.367 178.003 176.600 0.062 0.000 1.046 47 K CA 1.560 57.876 56.287 0.049 0.000 0.933 47 K CB -0.115 32.400 32.500 0.026 0.000 0.728 47 K HN 0.751 nan 8.250 nan 0.000 0.454 48 G N -0.187 108.605 108.800 -0.014 0.000 3.284 48 G HA2 -0.035 3.925 3.960 0.000 0.000 0.236 48 G HA3 -0.035 3.925 3.960 0.000 0.000 0.236 48 G C 0.444 175.449 174.900 0.175 0.000 1.158 48 G CA -0.225 44.892 45.100 0.029 0.000 0.774 48 G HN 0.428 nan 8.290 nan 0.000 0.545 49 H N -1.466 117.662 119.070 0.097 0.000 2.784 49 H HA 0.280 4.836 4.556 0.000 0.000 0.273 49 H C -0.912 174.531 175.328 0.192 0.000 1.112 49 H CA -0.568 55.544 56.048 0.106 0.000 1.162 49 H CB 0.947 30.761 29.762 0.087 0.000 1.586 49 H HN 0.226 nan 8.280 nan 0.000 0.548 50 F N 1.473 121.489 119.950 0.111 0.000 2.499 50 F HA 0.551 5.078 4.527 0.000 0.000 0.333 50 F C -0.224 175.594 175.800 0.031 0.000 1.138 50 F CA -0.925 57.106 58.000 0.051 0.000 0.945 50 F CB 1.310 40.337 39.000 0.044 0.000 1.181 50 F HN -0.080 nan 8.300 nan 0.000 0.435 51 G N 6.130 114.685 108.800 -0.408 0.000 2.448 51 G HA2 0.683 4.643 3.960 0.000 0.000 0.324 51 G HA3 0.683 4.643 3.960 0.000 0.000 0.324 51 G C -1.605 172.918 174.900 -0.628 0.000 1.203 51 G CA -0.733 44.114 45.100 -0.422 0.000 0.954 51 G HN 0.616 nan 8.290 nan 0.000 0.480 52 I N 1.086 121.390 120.570 -0.443 0.000 2.468 52 I HA 0.428 4.598 4.170 0.000 0.000 0.285 52 I C 0.890 176.902 176.117 -0.176 0.000 1.039 52 I CA -0.285 60.816 61.300 -0.332 0.000 1.074 52 I CB 2.075 39.891 38.000 -0.307 0.000 1.228 52 I HN 0.905 nan 8.210 nan 0.000 0.436 53 G N 4.129 112.854 108.800 -0.125 0.000 2.225 53 G HA2 -0.135 3.825 3.960 0.000 0.000 0.267 53 G HA3 -0.135 3.825 3.960 0.000 0.000 0.267 53 G C 0.962 175.818 174.900 -0.074 0.000 1.024 53 G CA 0.525 45.576 45.100 -0.080 0.000 0.784 53 G HN 1.599 nan 8.290 nan 0.000 0.507 54 G N -1.766 106.982 108.800 -0.088 0.000 2.159 54 G HA2 -0.166 3.794 3.960 0.000 0.000 0.256 54 G HA3 -0.166 3.794 3.960 0.000 0.000 0.256 54 G C -0.056 174.803 174.900 -0.068 0.000 0.977 54 G CA 1.011 46.070 45.100 -0.068 0.000 0.652 54 G HN 1.150 nan 8.290 nan 0.000 0.531 55 E N -0.574 119.572 120.200 -0.091 0.000 2.293 55 E HA 0.561 4.911 4.350 0.000 0.000 0.270 55 E C 0.559 177.099 176.600 -0.100 0.000 0.879 55 E CA -1.067 55.288 56.400 -0.076 0.000 0.756 55 E CB 1.647 31.312 29.700 -0.059 0.000 1.208 55 E HN 0.201 nan 8.360 nan 0.000 0.428 56 L N 1.968 123.155 121.223 -0.061 0.000 2.573 56 L HA -0.093 4.247 4.340 0.000 0.000 0.290 56 L C 1.427 178.262 176.870 -0.058 0.000 1.247 56 L CA 0.216 55.027 54.840 -0.047 0.000 0.876 56 L CB 0.205 42.262 42.059 -0.004 0.000 1.123 56 L HN 0.819 nan 8.230 nan 0.000 0.505 57 A N 2.442 125.232 122.820 -0.049 0.000 2.015 57 A HA -0.076 4.244 4.320 0.000 0.000 0.219 57 A C 1.498 179.105 177.584 0.039 0.000 1.163 57 A CA 1.097 53.133 52.037 -0.002 0.000 0.646 57 A CB -0.351 18.752 19.000 0.172 0.000 0.806 57 A HN 0.852 nan 8.150 nan 0.000 0.448 58 S N 0.000 115.725 115.700 0.042 0.000 2.498 58 S HA 0.000 4.470 4.470 0.000 0.000 0.327 58 S CA 0.000 58.219 58.200 0.031 0.000 1.107 58 S CB 0.000 63.215 63.200 0.024 0.000 0.593 58 S HN 0.000 nan 8.310 nan 0.000 0.517