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 3h1k_1_W DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEASE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.579 177.584 -0.009 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 5 L N 0.620 121.838 121.223 -0.008 0.000 2.046 5 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 5 L C 2.377 179.228 176.870 -0.033 0.000 1.077 5 L CA 1.706 56.533 54.840 -0.021 0.000 0.747 5 L CB -0.493 41.561 42.059 -0.009 0.000 0.896 5 L HN 0.723 nan 8.230 nan 0.000 0.432 6 L N -0.530 120.691 121.223 -0.004 0.000 2.083 6 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 6 L C 2.833 179.710 176.870 0.012 0.000 1.083 6 L CA 1.177 56.025 54.840 0.014 0.000 0.752 6 L CB -0.456 41.627 42.059 0.040 0.000 0.899 6 L HN 0.242 nan 8.230 nan 0.000 0.433 7 R N 0.181 120.686 120.500 0.008 0.000 2.092 7 R HA -0.179 4.161 4.340 -0.000 0.000 0.226 7 R C 2.376 178.688 176.300 0.020 0.000 1.140 7 R CA 1.631 57.746 56.100 0.025 0.000 0.910 7 R CB -0.340 29.965 30.300 0.008 0.000 0.822 7 R HN 0.217 nan 8.270 nan 0.000 0.433 8 Q N -0.511 119.279 119.800 -0.016 0.000 2.182 8 Q HA -0.306 4.034 4.340 -0.000 0.000 0.213 8 Q C 1.999 177.931 176.000 -0.115 0.000 1.000 8 Q CA 2.234 58.009 55.803 -0.045 0.000 0.889 8 Q CB -0.282 28.428 28.738 -0.046 0.000 0.932 8 Q HN 0.522 nan 8.270 nan 0.000 0.415 9 A N 0.064 122.771 122.820 -0.188 0.000 1.845 9 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 9 A C 1.833 179.099 177.584 -0.529 0.000 1.195 9 A CA 1.482 53.242 52.037 -0.461 0.000 0.616 9 A CB -1.177 17.453 19.000 -0.617 0.000 0.832 9 A HN 0.576 nan 8.150 nan 0.000 0.443 10 Y N 1.083 121.148 120.300 -0.391 0.000 2.446 10 Y HA -0.203 4.347 4.550 -0.000 0.000 0.287 10 Y C 2.479 178.330 175.900 -0.083 0.000 1.159 10 Y CA 1.541 59.543 58.100 -0.164 0.000 1.297 10 Y CB -0.051 38.402 38.460 -0.012 0.000 0.974 10 Y HN 0.298 nan 8.280 nan 0.000 0.557 11 S N -0.578 115.090 115.700 -0.053 0.000 2.355 11 S HA 0.082 4.552 4.470 -0.000 0.000 0.216 11 S C 2.132 176.667 174.600 -0.109 0.000 1.037 11 S CA 0.685 58.857 58.200 -0.046 0.000 0.955 11 S CB -0.467 62.748 63.200 0.025 0.000 0.877 11 S HN 0.538 nan 8.310 nan 0.000 0.488 12 A N 0.623 123.376 122.820 -0.112 0.000 2.021 12 A HA 0.280 4.600 4.320 -0.000 0.000 0.216 12 A C 1.756 179.281 177.584 -0.097 0.000 1.163 12 A CA 0.708 52.692 52.037 -0.089 0.000 0.676 12 A CB -0.288 18.667 19.000 -0.074 0.000 0.818 12 A HN 0.394 nan 8.150 nan 0.000 0.453 13 L N -2.499 118.619 121.223 -0.176 0.000 2.639 13 L HA 0.229 4.569 4.340 -0.000 0.000 0.183 13 L C 1.881 178.824 176.870 0.122 0.000 1.308 13 L CA 0.202 54.987 54.840 -0.093 0.000 0.875 13 L CB -1.019 40.886 42.059 -0.256 0.000 1.189 13 L HN 0.335 nan 8.230 nan 0.000 0.523 14 F N 0.489 120.406 119.950 -0.055 0.000 2.664 14 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 14 F C 2.387 178.102 175.800 -0.141 0.000 1.164 14 F CA -0.277 57.765 58.000 0.069 0.000 1.472 14 F CB -0.447 38.614 39.000 0.102 0.000 1.108 14 F HN 0.182 nan 8.300 nan 0.000 0.596 15 R N 1.472 121.876 120.500 -0.160 0.000 2.094 15 R HA 0.038 4.378 4.340 -0.000 0.000 0.214 15 R C 0.639 176.889 176.300 -0.083 0.000 1.174 15 R CA 0.779 56.699 56.100 -0.300 0.000 0.919 15 R CB -0.329 29.812 30.300 -0.266 0.000 0.795 15 R HN -0.024 nan 8.270 nan 0.000 0.465 16 R N -0.124 120.358 120.500 -0.029 0.000 2.698 16 R HA 0.010 4.350 4.340 -0.000 0.000 0.266 16 R C 0.945 177.271 176.300 0.044 0.000 1.026 16 R CA 0.920 57.022 56.100 0.003 0.000 1.102 16 R CB 0.410 30.718 30.300 0.013 0.000 0.978 16 R HN 0.427 nan 8.270 nan 0.000 0.436 17 T N -0.067 114.490 114.554 0.005 0.000 3.113 17 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 17 T C 1.631 176.375 174.700 0.075 0.000 1.143 17 T CA 1.164 63.254 62.100 -0.017 0.000 1.090 17 T CB -0.044 68.770 68.868 -0.088 0.000 0.922 17 T HN 0.723 nan 8.240 nan 0.000 0.521 18 S N 2.217 117.958 115.700 0.070 0.000 2.327 18 S HA -0.127 4.343 4.470 -0.000 0.000 0.213 18 S C 2.404 177.064 174.600 0.101 0.000 1.032 18 S CA 1.322 59.564 58.200 0.071 0.000 0.960 18 S CB -1.310 61.913 63.200 0.039 0.000 0.900 18 S HN 0.563 nan 8.310 nan 0.000 0.469 19 T N -0.434 114.174 114.554 0.089 0.000 2.849 19 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 19 T C 1.441 176.217 174.700 0.126 0.000 1.066 19 T CA 1.197 63.345 62.100 0.079 0.000 1.130 19 T CB -0.951 67.945 68.868 0.048 0.000 0.864 19 T HN 0.340 nan 8.240 nan 0.000 0.481 20 F N 2.991 122.961 119.950 0.034 0.000 2.010 20 F HA 0.083 4.610 4.527 -0.000 0.000 0.296 20 F C 2.716 178.528 175.800 0.020 0.000 1.146 20 F CA 1.337 59.370 58.000 0.056 0.000 1.181 20 F CB -1.156 37.852 39.000 0.012 0.000 0.965 20 F HN 0.242 nan 8.300 nan 0.000 0.480 21 A N 1.002 124.082 122.820 0.433 0.000 1.869 21 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 21 A C 2.332 179.956 177.584 0.067 0.000 1.203 21 A CA 2.200 54.383 52.037 0.244 0.000 0.638 21 A CB -1.657 17.448 19.000 0.176 0.000 0.831 21 A HN 0.677 nan 8.150 nan 0.000 0.450 22 L N -0.727 120.532 121.223 0.060 0.000 2.137 22 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 22 L C 2.481 179.346 176.870 -0.008 0.000 1.085 22 L CA 2.409 57.264 54.840 0.024 0.000 0.760 22 L CB -0.441 41.635 42.059 0.028 0.000 0.893 22 L HN 0.467 nan 8.230 nan 0.000 0.434 23 T N -0.944 113.586 114.554 -0.040 0.000 2.698 23 T HA -0.145 4.205 4.350 -0.000 0.000 0.260 23 T C 1.894 176.533 174.700 -0.103 0.000 1.044 23 T CA 1.556 63.614 62.100 -0.071 0.000 1.149 23 T CB -0.316 68.497 68.868 -0.091 0.000 0.864 23 T HN 0.228 nan 8.240 nan 0.000 0.419 24 V N 1.714 121.518 119.914 -0.185 0.000 2.250 24 V HA -0.238 3.882 4.120 -0.000 0.000 0.253 24 V C 2.583 178.634 176.094 -0.072 0.000 1.065 24 V CA 1.787 63.992 62.300 -0.158 0.000 1.039 24 V CB -1.287 30.459 31.823 -0.129 0.000 0.647 24 V HN 0.289 nan 8.190 nan 0.000 0.446 25 V N -0.329 119.563 119.914 -0.037 0.000 2.223 25 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 25 V C 2.350 178.441 176.094 -0.004 0.000 1.045 25 V CA 2.503 64.796 62.300 -0.012 0.000 1.004 25 V CB -0.816 31.008 31.823 0.001 0.000 0.641 25 V HN 0.526 nan 8.190 nan 0.000 0.457 26 L N 0.988 122.210 121.223 -0.002 0.000 1.997 26 L HA -0.177 4.163 4.340 -0.000 0.000 0.216 26 L C 2.336 179.216 176.870 0.017 0.000 1.074 26 L CA 2.765 57.610 54.840 0.009 0.000 0.763 26 L CB -1.411 40.651 42.059 0.006 0.000 0.890 26 L HN 0.375 nan 8.230 nan 0.000 0.434 27 G N -1.263 107.537 108.800 0.001 0.000 2.529 27 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.219 27 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.219 27 G C 1.618 176.548 174.900 0.049 0.000 1.177 27 G CA 1.400 46.508 45.100 0.014 0.000 0.773 27 G HN 0.737 nan 8.290 nan 0.000 0.573 28 A N -0.069 122.760 122.820 0.015 0.000 1.892 28 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 28 A C 2.635 180.293 177.584 0.124 0.000 1.188 28 A CA 2.111 54.176 52.037 0.047 0.000 0.631 28 A CB -0.895 18.100 19.000 -0.009 0.000 0.822 28 A HN 0.342 nan 8.150 nan 0.000 0.447 29 V N 0.154 120.113 119.914 0.076 0.000 2.222 29 V HA -0.367 3.753 4.120 -0.000 0.000 0.252 29 V C 2.630 178.780 176.094 0.094 0.000 1.060 29 V CA 2.469 64.812 62.300 0.072 0.000 1.027 29 V CB -0.853 30.997 31.823 0.045 0.000 0.644 29 V HN 0.631 nan 8.190 nan 0.000 0.448 30 L N -1.427 119.852 121.223 0.094 0.000 1.989 30 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 30 L C 2.359 179.307 176.870 0.130 0.000 1.071 30 L CA 2.180 57.075 54.840 0.092 0.000 0.749 30 L CB -0.835 41.275 42.059 0.085 0.000 0.890 30 L HN 0.361 nan 8.230 nan 0.000 0.431 31 F N 0.888 120.857 119.950 0.031 0.000 2.065 31 F HA -0.303 4.224 4.527 -0.000 0.000 0.298 31 F C 2.595 178.452 175.800 0.096 0.000 1.112 31 F CA 2.194 60.224 58.000 0.051 0.000 1.212 31 F CB -0.255 38.743 39.000 -0.002 0.000 0.975 31 F HN 0.131 nan 8.300 nan 0.000 0.476 32 E N 0.327 120.662 120.200 0.226 0.000 2.000 32 E HA -0.342 4.008 4.350 -0.000 0.000 0.199 32 E C 2.525 179.152 176.600 0.046 0.000 1.011 32 E CA 1.497 57.977 56.400 0.134 0.000 0.836 32 E CB -0.530 29.253 29.700 0.139 0.000 0.778 32 E HN 0.363 nan 8.360 nan 0.000 0.462 33 R N -0.282 120.246 120.500 0.047 0.000 2.208 33 R HA -0.254 4.086 4.340 -0.000 0.000 0.262 33 R C 1.678 177.971 176.300 -0.011 0.000 1.166 33 R CA 1.942 58.054 56.100 0.021 0.000 0.987 33 R CB -0.266 30.050 30.300 0.025 0.000 0.887 33 R HN 0.269 nan 8.270 nan 0.000 0.459 34 A N -1.366 121.431 122.820 -0.039 0.000 2.382 34 A HA 0.105 4.425 4.320 -0.000 0.000 0.228 34 A C 1.359 178.856 177.584 -0.145 0.000 1.217 34 A CA -0.381 51.611 52.037 -0.075 0.000 0.923 34 A CB -0.103 18.867 19.000 -0.051 0.000 0.979 34 A HN 0.466 nan 8.150 nan 0.000 0.515 35 F N 0.892 120.601 119.950 -0.402 0.000 2.219 35 F HA -0.011 4.516 4.527 -0.000 0.000 0.294 35 F C 1.638 177.291 175.800 -0.245 0.000 1.086 35 F CA 1.518 59.212 58.000 -0.510 0.000 1.330 35 F CB 0.122 38.536 39.000 -0.976 0.000 1.047 35 F HN 0.168 nan 8.300 nan 0.000 0.495 36 D N 0.520 120.869 120.400 -0.085 0.000 2.087 36 D HA -0.225 4.415 4.640 -0.000 0.000 0.192 36 D C 2.175 178.363 176.300 -0.187 0.000 0.993 36 D CA 1.612 55.542 54.000 -0.115 0.000 0.828 36 D CB -0.700 40.108 40.800 0.013 0.000 0.968 36 D HN 0.438 nan 8.370 nan 0.000 0.448 37 Q N 0.170 119.896 119.800 -0.124 0.000 2.028 37 Q HA -0.205 4.135 4.340 -0.000 0.000 0.213 37 Q C 2.307 178.224 176.000 -0.138 0.000 1.017 37 Q CA 1.897 57.639 55.803 -0.101 0.000 0.875 37 Q CB -0.664 28.028 28.738 -0.076 0.000 0.962 37 Q HN 0.337 nan 8.270 nan 0.000 0.413 38 G N 0.407 109.090 108.800 -0.195 0.000 2.491 38 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 38 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 38 G C 1.498 176.261 174.900 -0.229 0.000 1.180 38 G CA 1.459 46.439 45.100 -0.201 0.000 0.774 38 G HN 0.491 nan 8.290 nan 0.000 0.562 39 A N 0.988 123.559 122.820 -0.416 0.000 1.865 39 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 39 A C 2.138 179.659 177.584 -0.106 0.000 1.191 39 A CA 2.219 54.042 52.037 -0.356 0.000 0.623 39 A CB -0.642 17.992 19.000 -0.610 0.000 0.826 39 A HN 0.326 nan 8.150 nan 0.000 0.444 40 D N -0.038 120.312 120.400 -0.083 0.000 2.092 40 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 40 D C 2.333 178.691 176.300 0.096 0.000 0.994 40 D CA 1.673 55.700 54.000 0.045 0.000 0.828 40 D CB -0.556 40.253 40.800 0.015 0.000 0.963 40 D HN 0.417 nan 8.370 nan 0.000 0.450 41 A N 1.359 124.191 122.820 0.020 0.000 1.859 41 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 41 A C 2.461 180.085 177.584 0.067 0.000 1.198 41 A CA 1.355 53.405 52.037 0.022 0.000 0.629 41 A CB -0.972 18.012 19.000 -0.028 0.000 0.830 41 A HN 0.211 nan 8.150 nan 0.000 0.446 42 I N -1.912 118.691 120.570 0.054 0.000 2.118 42 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 42 I C 2.406 178.606 176.117 0.138 0.000 1.070 42 I CA 2.139 63.496 61.300 0.096 0.000 1.327 42 I CB -0.486 37.545 38.000 0.050 0.000 1.034 42 I HN 0.475 nan 8.210 nan 0.000 0.405 43 F N 2.031 121.986 119.950 0.009 0.000 2.065 43 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 43 F C 2.500 178.333 175.800 0.055 0.000 1.112 43 F CA 1.973 59.985 58.000 0.020 0.000 1.212 43 F CB -0.495 38.509 39.000 0.006 0.000 0.975 43 F HN 0.096 nan 8.300 nan 0.000 0.476 44 E N -1.069 119.117 120.200 -0.023 0.000 2.058 44 E HA -0.326 4.024 4.350 -0.000 0.000 0.194 44 E C 2.276 178.864 176.600 -0.020 0.000 0.997 44 E CA 1.564 57.926 56.400 -0.063 0.000 0.801 44 E CB -0.831 28.931 29.700 0.104 0.000 0.746 44 E HN 0.668 nan 8.360 nan 0.000 0.450 45 H N 0.901 119.933 119.070 -0.065 0.000 2.319 45 H HA -0.131 4.425 4.556 -0.000 0.000 0.297 45 H C 2.143 177.403 175.328 -0.115 0.000 1.097 45 H CA 1.070 57.083 56.048 -0.059 0.000 1.285 45 H CB -0.007 29.735 29.762 -0.033 0.000 1.368 45 H HN 0.095 nan 8.280 nan 0.000 0.495 46 L N 0.566 121.684 121.223 -0.176 0.000 2.549 46 L HA -0.103 4.237 4.340 -0.000 0.000 0.230 46 L C 0.454 177.159 176.870 -0.275 0.000 1.162 46 L CA 0.538 55.223 54.840 -0.258 0.000 0.834 46 L CB -0.039 41.907 42.059 -0.188 0.000 0.947 46 L HN 0.333 nan 8.230 nan 0.000 0.452 47 N N -0.308 118.211 118.700 -0.300 0.000 2.610 47 N HA 0.076 4.816 4.740 -0.000 0.000 0.307 47 N C -0.459 174.890 175.510 -0.268 0.000 1.813 47 N CA -0.093 52.786 53.050 -0.285 0.000 0.901 47 N CB 0.656 38.908 38.487 -0.390 0.000 1.354 47 N HN 0.075 nan 8.380 nan 0.000 0.491 48 E N 0.253 120.305 120.200 -0.246 0.000 2.415 48 E HA 0.089 4.439 4.350 -0.000 0.000 0.260 48 E C 1.121 177.416 176.600 -0.509 0.000 1.016 48 E CA 0.493 56.685 56.400 -0.347 0.000 0.924 48 E CB 0.466 30.085 29.700 -0.135 0.000 0.961 48 E HN 0.625 nan 8.360 nan 0.000 0.459 49 G N 4.185 112.324 108.800 -1.101 0.000 2.168 49 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.263 49 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.263 49 G C 0.931 175.649 174.900 -0.304 0.000 0.977 49 G CA 0.869 45.586 45.100 -0.638 0.000 0.659 49 G HN 0.536 nan 8.290 nan 0.000 0.533 50 K N -0.806 119.434 120.400 -0.268 0.000 2.335 50 K HA 0.376 4.696 4.320 -0.000 0.000 0.195 50 K C 1.245 177.885 176.600 0.067 0.000 1.058 50 K CA -0.000 56.246 56.287 -0.067 0.000 0.988 50 K CB 0.333 32.787 32.500 -0.077 0.000 0.880 50 K HN 0.387 nan 8.250 nan 0.000 0.513 51 L N 1.096 122.437 121.223 0.196 0.000 2.418 51 L HA 0.078 4.418 4.340 -0.000 0.000 0.265 51 L C 1.184 178.230 176.870 0.294 0.000 1.143 51 L CA -0.492 54.521 54.840 0.290 0.000 0.809 51 L CB 0.532 42.775 42.059 0.307 0.000 1.124 51 L HN 0.337 nan 8.230 nan 0.000 0.456 52 W N 2.593 123.924 121.300 0.052 0.000 2.468 52 W HA -0.157 4.503 4.660 -0.000 0.000 0.262 52 W C 1.795 178.285 176.519 -0.047 0.000 1.241 52 W CA 1.054 58.394 57.345 -0.008 0.000 1.232 52 W CB 0.162 29.601 29.460 -0.035 0.000 1.124 52 W HN 0.744 nan 8.180 nan 0.000 0.597 53 K N -0.151 120.270 120.400 0.035 0.000 2.209 53 K HA -0.223 4.097 4.320 -0.000 0.000 0.204 53 K C 1.470 177.839 176.600 -0.384 0.000 1.048 53 K CA 1.941 58.122 56.287 -0.177 0.000 0.940 53 K CB -0.201 32.158 32.500 -0.234 0.000 0.729 53 K HN 0.234 nan 8.250 nan 0.000 0.451 54 H N 0.383 119.343 119.070 -0.183 0.000 2.284 54 H HA 0.032 4.588 4.556 -0.000 0.000 0.314 54 H C 1.738 176.748 175.328 -0.530 0.000 1.058 54 H CA 1.394 57.292 56.048 -0.251 0.000 1.394 54 H CB -0.234 29.444 29.762 -0.141 0.000 1.431 54 H HN 0.216 nan 8.280 nan 0.000 0.537 55 I N 0.405 120.787 120.570 -0.312 0.000 3.492 55 I HA -0.037 4.133 4.170 -0.000 0.000 0.305 55 I C 1.638 177.338 176.117 -0.694 0.000 1.256 55 I CA 0.908 61.936 61.300 -0.453 0.000 1.244 55 I CB -0.149 37.761 38.000 -0.149 0.000 1.001 55 I HN 0.142 nan 8.210 nan 0.000 0.536 56 K N 1.752 121.609 120.400 -0.905 0.000 2.076 56 K HA -0.188 4.132 4.320 -0.000 0.000 0.204 56 K C 2.143 178.534 176.600 -0.349 0.000 1.051 56 K CA 1.460 57.164 56.287 -0.972 0.000 0.949 56 K CB -0.199 31.803 32.500 -0.830 0.000 0.726 56 K HN 0.715 nan 8.250 nan 0.000 0.443 57 H N 0.402 119.372 119.070 -0.167 0.000 2.520 57 H HA -0.088 4.468 4.556 -0.000 0.000 0.295 57 H C 0.891 176.174 175.328 -0.075 0.000 1.096 57 H CA 1.340 57.336 56.048 -0.085 0.000 1.249 57 H CB -0.437 29.280 29.762 -0.074 0.000 1.365 57 H HN 0.175 nan 8.280 nan 0.000 0.556 58 K N -0.383 120.192 120.400 0.291 0.000 2.486 58 K HA 0.001 4.321 4.320 -0.000 0.000 0.194 58 K C -0.014 176.331 176.600 -0.424 0.000 1.033 58 K CA 0.681 56.911 56.287 -0.096 0.000 1.004 58 K CB 0.280 32.581 32.500 -0.333 0.000 0.798 58 K HN 0.459 nan 8.250 nan 0.000 0.495 59 Y N 0.305 120.597 120.300 -0.013 0.000 2.666 59 Y HA 0.120 4.670 4.550 -0.000 0.000 0.260 59 Y C -0.445 175.484 175.900 0.047 0.000 1.089 59 Y CA -1.100 57.019 58.100 0.031 0.000 1.246 59 Y CB 0.081 38.587 38.460 0.077 0.000 1.353 59 Y HN -0.025 nan 8.280 nan 0.000 0.558 60 E N 1.786 122.095 120.200 0.182 0.000 2.115 60 E HA 0.747 5.097 4.350 -0.000 0.000 0.282 60 E C -0.401 176.247 176.600 0.080 0.000 0.987 60 E CA -0.782 55.695 56.400 0.127 0.000 0.797 60 E CB 1.628 31.389 29.700 0.100 0.000 1.086 60 E HN 0.149 nan 8.360 nan 0.000 0.397 61 A N 2.767 125.630 122.820 0.072 0.000 1.481 61 A HA 0.164 4.484 4.320 -0.000 0.000 0.235 61 A C 0.448 178.059 177.584 0.045 0.000 0.954 61 A CA -0.209 51.856 52.037 0.047 0.000 0.760 61 A CB -0.093 18.925 19.000 0.030 0.000 0.729 61 A HN 0.684 nan 8.150 nan 0.000 0.325 62 S N 0.877 116.601 115.700 0.040 0.000 2.345 62 S HA 0.469 4.939 4.470 -0.000 0.000 0.220 62 S C 0.950 175.567 174.600 0.027 0.000 1.031 62 S CA 2.320 60.541 58.200 0.035 0.000 0.996 62 S CB -0.207 63.011 63.200 0.031 0.000 0.882 62 S HN 2.506 nan 8.310 nan 0.000 0.445 63 E N 0.000 120.213 120.200 0.021 0.000 2.725 63 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 63 E CA 0.000 nan 56.400 nan 0.000 0.976 63 E CB 0.000 nan 29.700 nan 0.000 0.812 63 E HN 0.000 nan 8.360 nan 0.000 0.440