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 3l75_1_J DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEASE E 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 0.000 177.588 177.584 0.006 0.000 1.274 4 A CA 0.000 52.041 52.037 0.007 0.000 0.836 4 A CB 0.000 19.004 19.000 0.007 0.000 0.831 5 L N -0.327 120.900 121.223 0.006 0.000 2.046 5 L HA -0.149 4.191 4.340 0.000 0.000 0.208 5 L C 2.413 179.284 176.870 0.003 0.000 1.077 5 L CA 1.771 56.611 54.840 -0.001 0.000 0.747 5 L CB -0.281 41.782 42.059 0.007 0.000 0.896 5 L HN 0.667 nan 8.230 nan 0.000 0.432 6 L N -0.732 120.509 121.223 0.030 0.000 2.046 6 L HA -0.250 4.090 4.340 0.000 0.000 0.208 6 L C 2.810 179.722 176.870 0.071 0.000 1.077 6 L CA 1.251 56.129 54.840 0.064 0.000 0.747 6 L CB -0.546 41.553 42.059 0.068 0.000 0.896 6 L HN 0.276 nan 8.230 nan 0.000 0.432 7 R N 0.075 120.604 120.500 0.047 0.000 2.073 7 R HA -0.189 4.151 4.340 0.000 0.000 0.234 7 R C 2.347 178.691 176.300 0.074 0.000 1.134 7 R CA 1.655 57.794 56.100 0.064 0.000 0.952 7 R CB -0.091 30.228 30.300 0.032 0.000 0.850 7 R HN 0.433 nan 8.270 nan 0.000 0.433 8 Q N -0.402 119.407 119.800 0.014 0.000 2.079 8 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 8 Q C 2.164 178.107 176.000 -0.095 0.000 0.974 8 Q CA 1.526 57.315 55.803 -0.024 0.000 0.840 8 Q CB -0.123 28.594 28.738 -0.035 0.000 0.898 8 Q HN 0.413 nan 8.270 nan 0.000 0.430 9 A N 0.560 123.290 122.820 -0.150 0.000 1.883 9 A HA -0.250 4.070 4.320 0.000 0.000 0.217 9 A C 1.949 179.193 177.584 -0.567 0.000 1.186 9 A CA 1.577 53.368 52.037 -0.409 0.000 0.624 9 A CB -0.992 17.764 19.000 -0.407 0.000 0.822 9 A HN 0.524 nan 8.150 nan 0.000 0.444 10 Y N 1.352 121.464 120.300 -0.314 0.000 2.097 10 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 10 Y C 2.748 178.616 175.900 -0.054 0.000 1.152 10 Y CA 2.076 60.124 58.100 -0.088 0.000 1.136 10 Y CB -0.521 37.977 38.460 0.063 0.000 0.975 10 Y HN 0.295 nan 8.280 nan 0.000 0.498 11 S N 0.226 115.881 115.700 -0.075 0.000 2.368 11 S HA -0.164 4.306 4.470 0.000 0.000 0.225 11 S C 2.173 176.671 174.600 -0.169 0.000 1.030 11 S CA 1.164 59.288 58.200 -0.128 0.000 0.999 11 S CB -0.735 62.481 63.200 0.027 0.000 0.844 11 S HN 0.643 nan 8.310 nan 0.000 0.459 12 A N 0.554 123.275 122.820 -0.165 0.000 1.935 12 A HA 0.274 4.594 4.320 0.000 0.000 0.214 12 A C 1.944 179.431 177.584 -0.162 0.000 1.178 12 A CA 0.720 52.671 52.037 -0.144 0.000 0.640 12 A CB -0.236 18.688 19.000 -0.127 0.000 0.825 12 A HN 0.437 nan 8.150 nan 0.000 0.447 13 L N -3.011 118.049 121.223 -0.270 0.000 2.515 13 L HA 0.259 4.599 4.340 0.000 0.000 0.202 13 L C 2.066 178.986 176.870 0.083 0.000 1.056 13 L CA 0.336 55.062 54.840 -0.191 0.000 0.847 13 L CB -0.481 41.343 42.059 -0.391 0.000 1.131 13 L HN 0.335 nan 8.230 nan 0.000 0.484 14 F N 0.250 120.176 119.950 -0.040 0.000 2.710 14 F HA 0.074 4.601 4.527 0.000 0.000 0.298 14 F C 2.632 178.365 175.800 -0.112 0.000 1.137 14 F CA -0.118 57.933 58.000 0.085 0.000 1.444 14 F CB -0.004 39.097 39.000 0.169 0.000 1.111 14 F HN -0.007 nan 8.300 nan 0.000 0.580 15 R N 1.284 121.645 120.500 -0.232 0.000 2.056 15 R HA 0.000 4.340 4.340 0.000 0.000 0.227 15 R C 0.674 176.924 176.300 -0.083 0.000 1.149 15 R CA 0.871 56.770 56.100 -0.334 0.000 0.937 15 R CB -0.000 30.035 30.300 -0.441 0.000 0.835 15 R HN 0.029 nan 8.270 nan 0.000 0.430 16 R N 0.323 120.801 120.500 -0.037 0.000 2.389 16 R HA 0.066 4.406 4.340 0.000 0.000 0.295 16 R C 0.874 177.210 176.300 0.060 0.000 1.075 16 R CA 0.062 56.166 56.100 0.005 0.000 1.005 16 R CB 1.169 31.471 30.300 0.003 0.000 0.987 16 R HN 0.239 nan 8.270 nan 0.000 0.452 17 T N 0.635 115.207 114.554 0.030 0.000 2.849 17 T HA -0.204 4.146 4.350 0.000 0.000 0.270 17 T C 1.917 176.675 174.700 0.097 0.000 1.066 17 T CA 1.912 64.031 62.100 0.032 0.000 1.130 17 T CB -0.050 68.802 68.868 -0.027 0.000 0.864 17 T HN 0.747 nan 8.240 nan 0.000 0.481 18 S N 2.014 117.757 115.700 0.070 0.000 2.345 18 S HA -0.162 4.308 4.470 0.000 0.000 0.220 18 S C 2.374 177.030 174.600 0.093 0.000 1.031 18 S CA 1.696 59.937 58.200 0.069 0.000 0.996 18 S CB -1.287 61.936 63.200 0.038 0.000 0.882 18 S HN 0.670 nan 8.310 nan 0.000 0.445 19 T N -0.953 113.654 114.554 0.088 0.000 2.881 19 T HA -0.042 4.308 4.350 0.000 0.000 0.270 19 T C 1.483 176.262 174.700 0.132 0.000 1.068 19 T CA 1.054 63.201 62.100 0.078 0.000 1.131 19 T CB -0.882 68.010 68.868 0.040 0.000 0.871 19 T HN 0.344 nan 8.240 nan 0.000 0.479 20 F N 2.605 122.590 119.950 0.058 0.000 2.186 20 F HA 0.209 4.736 4.527 0.000 0.000 0.299 20 F C 2.567 178.398 175.800 0.053 0.000 1.090 20 F CA 0.633 58.692 58.000 0.098 0.000 1.307 20 F CB -0.745 38.291 39.000 0.059 0.000 1.019 20 F HN 0.260 nan 8.300 nan 0.000 0.489 21 A N 0.547 123.544 122.820 0.295 0.000 1.898 21 A HA -0.087 4.233 4.320 0.000 0.000 0.216 21 A C 2.271 179.890 177.584 0.058 0.000 1.181 21 A CA 1.601 53.745 52.037 0.178 0.000 0.620 21 A CB -1.106 17.978 19.000 0.140 0.000 0.819 21 A HN 0.458 nan 8.150 nan 0.000 0.442 22 L N -0.640 120.609 121.223 0.044 0.000 2.083 22 L HA -0.143 4.197 4.340 0.000 0.000 0.209 22 L C 2.646 179.509 176.870 -0.013 0.000 1.083 22 L CA 1.675 56.524 54.840 0.015 0.000 0.752 22 L CB -1.008 41.060 42.059 0.015 0.000 0.899 22 L HN 0.326 nan 8.230 nan 0.000 0.433 23 T N -0.533 113.997 114.554 -0.040 0.000 2.867 23 T HA -0.110 4.240 4.350 0.000 0.000 0.268 23 T C 1.996 176.633 174.700 -0.105 0.000 1.057 23 T CA 1.011 63.069 62.100 -0.071 0.000 1.136 23 T CB -0.065 68.755 68.868 -0.081 0.000 0.874 23 T HN 0.076 nan 8.240 nan 0.000 0.466 24 V N 0.995 120.820 119.914 -0.148 0.000 2.548 24 V HA -0.081 4.039 4.120 0.000 0.000 0.249 24 V C 2.551 178.614 176.094 -0.051 0.000 1.055 24 V CA 0.979 63.200 62.300 -0.130 0.000 1.065 24 V CB -0.462 31.298 31.823 -0.105 0.000 0.681 24 V HN 0.313 nan 8.190 nan 0.000 0.462 25 V N -0.445 119.456 119.914 -0.022 0.000 2.283 25 V HA -0.173 3.947 4.120 0.000 0.000 0.243 25 V C 2.310 178.410 176.094 0.010 0.000 1.039 25 V CA 1.552 63.853 62.300 0.002 0.000 1.016 25 V CB -0.484 31.345 31.823 0.010 0.000 0.650 25 V HN 0.381 nan 8.190 nan 0.000 0.449 26 L N 1.123 122.350 121.223 0.006 0.000 2.131 26 L HA -0.030 4.310 4.340 0.000 0.000 0.210 26 L C 2.514 179.401 176.870 0.029 0.000 1.092 26 L CA 2.158 57.007 54.840 0.016 0.000 0.759 26 L CB -1.525 40.539 42.059 0.008 0.000 0.903 26 L HN 0.363 nan 8.230 nan 0.000 0.435 27 G N -1.099 107.708 108.800 0.013 0.000 2.421 27 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 27 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 27 G C 1.727 176.675 174.900 0.079 0.000 1.171 27 G CA 0.817 45.934 45.100 0.029 0.000 0.775 27 G HN 0.486 nan 8.290 nan 0.000 0.543 28 A N 0.098 122.947 122.820 0.048 0.000 1.902 28 A HA 0.064 4.384 4.320 0.000 0.000 0.217 28 A C 2.620 180.294 177.584 0.149 0.000 1.181 28 A CA 1.856 53.949 52.037 0.094 0.000 0.623 28 A CB -0.700 18.324 19.000 0.039 0.000 0.818 28 A HN 0.256 nan 8.150 nan 0.000 0.443 29 V N 0.264 120.233 119.914 0.093 0.000 2.255 29 V HA -0.280 3.840 4.120 0.000 0.000 0.247 29 V C 2.589 178.736 176.094 0.088 0.000 1.051 29 V CA 2.130 64.478 62.300 0.079 0.000 1.018 29 V CB -0.761 31.092 31.823 0.050 0.000 0.641 29 V HN 0.585 nan 8.190 nan 0.000 0.445 30 L N -1.392 119.887 121.223 0.094 0.000 2.093 30 L HA -0.157 4.183 4.340 0.000 0.000 0.208 30 L C 2.388 179.325 176.870 0.112 0.000 1.085 30 L CA 1.672 56.564 54.840 0.086 0.000 0.755 30 L CB -0.665 41.441 42.059 0.080 0.000 0.904 30 L HN 0.364 nan 8.230 nan 0.000 0.435 31 F N 1.182 121.152 119.950 0.033 0.000 2.102 31 F HA -0.236 4.291 4.527 0.000 0.000 0.298 31 F C 2.558 178.417 175.800 0.100 0.000 1.105 31 F CA 1.896 59.926 58.000 0.051 0.000 1.239 31 F CB -0.178 38.824 39.000 0.003 0.000 0.991 31 F HN 0.071 nan 8.300 nan 0.000 0.474 32 E N 0.224 120.487 120.200 0.105 0.000 2.033 32 E HA -0.328 4.022 4.350 0.000 0.000 0.199 32 E C 2.532 179.120 176.600 -0.021 0.000 1.011 32 E CA 1.595 58.026 56.400 0.051 0.000 0.815 32 E CB -0.314 29.454 29.700 0.114 0.000 0.755 32 E HN 0.388 nan 8.360 nan 0.000 0.451 33 R N -0.060 120.437 120.500 -0.005 0.000 2.094 33 R HA -0.212 4.128 4.340 0.000 0.000 0.239 33 R C 2.260 178.526 176.300 -0.056 0.000 1.137 33 R CA 1.814 57.904 56.100 -0.017 0.000 0.943 33 R CB -0.374 29.926 30.300 0.000 0.000 0.850 33 R HN 0.233 nan 8.270 nan 0.000 0.433 34 A N -0.108 122.664 122.820 -0.081 0.000 1.898 34 A HA -0.163 4.157 4.320 0.000 0.000 0.216 34 A C 2.029 179.516 177.584 -0.162 0.000 1.181 34 A CA 1.231 53.207 52.037 -0.102 0.000 0.620 34 A CB -0.764 18.191 19.000 -0.075 0.000 0.819 34 A HN 0.518 nan 8.150 nan 0.000 0.442 35 F N 1.291 120.962 119.950 -0.466 0.000 2.134 35 F HA -0.165 4.362 4.527 0.000 0.000 0.299 35 F C 1.857 177.514 175.800 -0.238 0.000 1.097 35 F CA 1.964 59.672 58.000 -0.487 0.000 1.264 35 F CB -0.165 38.266 39.000 -0.947 0.000 1.001 35 F HN 0.239 nan 8.300 nan 0.000 0.479 36 D N 0.032 120.325 120.400 -0.177 0.000 2.078 36 D HA -0.209 4.431 4.640 0.000 0.000 0.193 36 D C 2.243 178.422 176.300 -0.201 0.000 0.990 36 D CA 1.603 55.495 54.000 -0.179 0.000 0.827 36 D CB -0.709 40.063 40.800 -0.046 0.000 0.975 36 D HN 0.430 nan 8.370 nan 0.000 0.451 37 Q N 0.143 119.862 119.800 -0.135 0.000 2.112 37 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 37 Q C 2.256 178.181 176.000 -0.124 0.000 0.987 37 Q CA 1.526 57.270 55.803 -0.098 0.000 0.858 37 Q CB -0.343 28.356 28.738 -0.065 0.000 0.905 37 Q HN 0.305 nan 8.270 nan 0.000 0.420 38 G N 0.439 109.129 108.800 -0.183 0.000 2.404 38 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 38 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 38 G C 1.477 176.249 174.900 -0.215 0.000 1.174 38 G CA 0.822 45.814 45.100 -0.179 0.000 0.780 38 G HN 0.430 nan 8.290 nan 0.000 0.537 39 A N 1.077 123.661 122.820 -0.394 0.000 1.902 39 A HA -0.067 4.253 4.320 0.000 0.000 0.217 39 A C 2.067 179.573 177.584 -0.130 0.000 1.181 39 A CA 1.997 53.819 52.037 -0.360 0.000 0.623 39 A CB -0.478 18.125 19.000 -0.662 0.000 0.818 39 A HN 0.302 nan 8.150 nan 0.000 0.443 40 D N -0.029 120.301 120.400 -0.116 0.000 2.218 40 D HA -0.060 4.580 4.640 0.000 0.000 0.204 40 D C 2.159 178.506 176.300 0.077 0.000 0.976 40 D CA 1.302 55.304 54.000 0.004 0.000 0.853 40 D CB -0.141 40.648 40.800 -0.017 0.000 0.939 40 D HN 0.468 nan 8.370 nan 0.000 0.481 41 A N 1.163 123.996 122.820 0.022 0.000 1.840 41 A HA -0.088 4.232 4.320 0.000 0.000 0.214 41 A C 2.348 179.983 177.584 0.086 0.000 1.198 41 A CA 0.553 52.618 52.037 0.047 0.000 0.608 41 A CB -0.730 18.267 19.000 -0.004 0.000 0.839 41 A HN 0.115 nan 8.150 nan 0.000 0.443 42 I N -1.523 119.076 120.570 0.047 0.000 2.185 42 I HA -0.307 3.863 4.170 0.000 0.000 0.246 42 I C 2.384 178.589 176.117 0.146 0.000 1.088 42 I CA 1.916 63.260 61.300 0.073 0.000 1.347 42 I CB -0.379 37.643 38.000 0.036 0.000 1.041 42 I HN 0.451 nan 8.210 nan 0.000 0.415 43 F N 1.824 121.785 119.950 0.019 0.000 2.084 43 F HA -0.179 4.348 4.527 0.000 0.000 0.296 43 F C 2.503 178.342 175.800 0.065 0.000 1.111 43 F CA 1.716 59.734 58.000 0.030 0.000 1.224 43 F CB -0.354 38.647 39.000 0.002 0.000 0.991 43 F HN 0.022 nan 8.300 nan 0.000 0.471 44 E N -1.174 119.078 120.200 0.086 0.000 2.110 44 E HA -0.288 4.062 4.350 0.000 0.000 0.193 44 E C 2.217 178.843 176.600 0.042 0.000 0.988 44 E CA 1.262 57.688 56.400 0.044 0.000 0.804 44 E CB -0.640 29.160 29.700 0.166 0.000 0.745 44 E HN 0.575 nan 8.360 nan 0.000 0.458 45 H N 1.167 120.224 119.070 -0.022 0.000 2.357 45 H HA -0.028 4.528 4.556 0.000 0.000 0.301 45 H C 1.990 177.274 175.328 -0.074 0.000 1.082 45 H CA 0.968 56.994 56.048 -0.037 0.000 1.342 45 H CB 0.066 29.814 29.762 -0.024 0.000 1.389 45 H HN 0.136 nan 8.280 nan 0.000 0.511 46 L N 0.618 121.804 121.223 -0.062 0.000 2.549 46 L HA -0.078 4.262 4.340 0.000 0.000 0.229 46 L C 0.681 177.419 176.870 -0.221 0.000 1.158 46 L CA 0.545 55.306 54.840 -0.132 0.000 0.842 46 L CB -0.096 41.910 42.059 -0.087 0.000 0.952 46 L HN 0.253 nan 8.230 nan 0.000 0.452 47 N N -0.880 117.672 118.700 -0.248 0.000 2.377 47 N HA 0.064 4.804 4.740 0.000 0.000 0.259 47 N C -0.241 175.255 175.510 -0.023 0.000 1.332 47 N CA -0.086 52.850 53.050 -0.190 0.000 0.877 47 N CB 0.692 38.972 38.487 -0.346 0.000 1.299 47 N HN 0.100 nan 8.380 nan 0.000 0.501 48 E N 0.417 120.543 120.200 -0.124 0.000 2.608 48 E HA -0.007 4.343 4.350 0.000 0.000 0.259 48 E C 1.235 177.723 176.600 -0.187 0.000 0.951 48 E CA 0.936 57.179 56.400 -0.261 0.000 0.945 48 E CB 0.395 29.889 29.700 -0.342 0.000 0.916 48 E HN 0.564 nan 8.360 nan 0.000 0.477 49 G N 3.751 112.351 108.800 -0.333 0.000 2.184 49 G HA2 -0.380 3.580 3.960 0.000 0.000 0.264 49 G HA3 -0.380 3.580 3.960 0.000 0.000 0.264 49 G C 0.987 176.016 174.900 0.215 0.000 0.975 49 G CA 0.865 45.962 45.100 -0.004 0.000 0.642 49 G HN 0.520 nan 8.290 nan 0.000 0.536 50 K N -0.552 120.040 120.400 0.320 0.000 2.335 50 K HA 0.408 4.728 4.320 0.000 0.000 0.195 50 K C 1.250 177.905 176.600 0.091 0.000 1.058 50 K CA -0.049 56.324 56.287 0.143 0.000 0.988 50 K CB 0.271 32.807 32.500 0.060 0.000 0.880 50 K HN 0.406 nan 8.250 nan 0.000 0.513 51 L N 0.707 121.907 121.223 -0.038 0.000 2.453 51 L HA 0.079 4.419 4.340 0.000 0.000 0.261 51 L C 1.303 178.157 176.870 -0.027 0.000 1.179 51 L CA -0.489 54.266 54.840 -0.143 0.000 0.813 51 L CB 0.386 42.202 42.059 -0.405 0.000 1.110 51 L HN 0.305 nan 8.230 nan 0.000 0.466 52 W N 1.891 123.127 121.300 -0.107 0.000 2.392 52 W HA -0.184 4.476 4.660 0.000 0.000 0.279 52 W C 1.961 178.446 176.519 -0.056 0.000 1.225 52 W CA 1.222 58.535 57.345 -0.053 0.000 1.233 52 W CB 0.170 29.608 29.460 -0.037 0.000 1.122 52 W HN 0.749 nan 8.180 nan 0.000 0.561 53 K N -0.042 120.316 120.400 -0.070 0.000 2.074 53 K HA -0.262 4.058 4.320 0.000 0.000 0.209 53 K C 1.753 178.298 176.600 -0.092 0.000 1.048 53 K CA 2.262 58.474 56.287 -0.125 0.000 0.926 53 K CB -0.555 31.857 32.500 -0.146 0.000 0.713 53 K HN 0.350 nan 8.250 nan 0.000 0.444 54 H N -0.823 118.204 119.070 -0.070 0.000 2.403 54 H HA -0.015 4.541 4.556 0.000 0.000 0.298 54 H C 1.875 177.084 175.328 -0.199 0.000 1.059 54 H CA 0.687 56.695 56.048 -0.066 0.000 1.363 54 H CB 0.309 30.055 29.762 -0.028 0.000 1.410 54 H HN 0.122 nan 8.280 nan 0.000 0.528 55 I N 1.224 121.684 120.570 -0.185 0.000 2.400 55 I HA -0.158 4.012 4.170 0.000 0.000 0.248 55 I C 2.335 178.001 176.117 -0.752 0.000 1.109 55 I CA 0.777 61.854 61.300 -0.373 0.000 1.425 55 I CB -0.850 37.107 38.000 -0.071 0.000 1.094 55 I HN 0.194 nan 8.210 nan 0.000 0.425 56 K N 1.577 121.377 120.400 -1.000 0.000 2.097 56 K HA -0.358 3.962 4.320 0.000 0.000 0.223 56 K C 2.197 178.437 176.600 -0.600 0.000 1.049 56 K CA 2.940 58.531 56.287 -1.160 0.000 0.956 56 K CB -0.587 31.320 32.500 -0.989 0.000 0.746 56 K HN 0.562 nan 8.250 nan 0.000 0.461 57 H N -0.272 118.614 119.070 -0.307 0.000 2.431 57 H HA -0.113 4.443 4.556 0.000 0.000 0.297 57 H C 1.547 176.724 175.328 -0.252 0.000 1.115 57 H CA 2.040 57.960 56.048 -0.212 0.000 1.277 57 H CB -0.375 29.291 29.762 -0.159 0.000 1.372 57 H HN 0.370 nan 8.280 nan 0.000 0.516 58 K N -0.103 119.963 120.400 -0.556 0.000 2.057 58 K HA -0.140 4.180 4.320 0.000 0.000 0.207 58 K C 1.026 177.226 176.600 -0.666 0.000 1.049 58 K CA 1.830 57.744 56.287 -0.621 0.000 0.931 58 K CB -0.114 31.717 32.500 -1.116 0.000 0.714 58 K HN 0.496 nan 8.250 nan 0.000 0.440 59 Y N 0.082 120.313 120.300 -0.115 0.000 2.442 59 Y HA 0.189 4.739 4.550 0.000 0.000 0.250 59 Y C 0.433 176.339 175.900 0.010 0.000 1.113 59 Y CA -0.523 57.567 58.100 -0.017 0.000 1.273 59 Y CB 0.184 38.675 38.460 0.052 0.000 1.138 59 Y HN -0.145 nan 8.280 nan 0.000 0.522 60 E N 2.351 122.594 120.200 0.073 0.000 2.127 60 E HA 0.356 4.706 4.350 0.000 0.000 0.295 60 E C 0.249 176.885 176.600 0.059 0.000 1.155 60 E CA 0.438 56.884 56.400 0.076 0.000 1.201 60 E CB -0.978 28.730 29.700 0.014 0.000 1.083 60 E HN 0.348 nan 8.360 nan 0.000 0.472 61 A N 2.143 125.010 122.820 0.079 0.000 2.514 61 A HA -0.174 4.146 4.320 0.000 0.000 0.290 61 A C 1.001 178.604 177.584 0.032 0.000 1.435 61 A CA 0.854 52.925 52.037 0.055 0.000 0.728 61 A CB -1.782 17.245 19.000 0.046 0.000 1.128 61 A HN 0.371 nan 8.150 nan 0.000 0.394 62 S N -0.728 114.990 115.700 0.029 0.000 2.628 62 S HA 0.202 4.672 4.470 0.000 0.000 0.246 62 S C 0.571 175.177 174.600 0.010 0.000 1.062 62 S CA 0.580 58.782 58.200 0.005 0.000 1.028 62 S CB 0.435 63.617 63.200 -0.030 0.000 0.985 62 S HN 0.814 nan 8.310 nan 0.000 0.551 63 E N 0.979 121.197 120.200 0.029 0.000 2.355 63 E HA 0.562 4.912 4.350 0.000 0.000 0.261 63 E C -0.743 175.875 176.600 0.030 0.000 0.943 63 E CA -0.809 55.609 56.400 0.029 0.000 0.806 63 E CB 1.061 30.786 29.700 0.041 0.000 1.286 63 E HN 0.069 nan 8.360 nan 0.000 0.424 64 E N 0.000 120.215 120.200 0.025 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.413 56.400 0.022 0.000 0.976 64 E CB 0.000 29.716 29.700 0.027 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440