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 2qfa_1_B DATA FIRST_RESID 15 DATA SEQUENCE SLRRRKLASF LKDFDREVEI RIKQIESDRQ NLLKEVDNLY NIEILRLPKA DATA SEQUENCE LREMNWLDYF AL 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.601 174.600 0.001 0.000 1.055 15 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 15 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 16 L N 1.775 122.998 121.223 -0.000 0.000 2.042 16 L HA 0.128 4.467 4.340 -0.001 0.000 0.210 16 L C 2.703 179.572 176.870 -0.001 0.000 1.076 16 L CA 2.318 57.158 54.840 0.001 0.000 0.749 16 L CB -0.723 41.335 42.059 -0.001 0.000 0.893 16 L HN 0.912 nan 8.230 nan 0.000 0.432 17 R N -0.918 119.577 120.500 -0.008 0.000 2.083 17 R HA -0.141 4.199 4.340 -0.001 0.000 0.237 17 R C 2.434 178.727 176.300 -0.011 0.000 1.137 17 R CA 1.544 57.634 56.100 -0.016 0.000 0.951 17 R CB -0.146 30.140 30.300 -0.022 0.000 0.851 17 R HN 0.331 nan 8.270 nan 0.000 0.434 18 R N -0.126 120.372 120.500 -0.005 0.000 2.096 18 R HA -0.092 4.248 4.340 -0.001 0.000 0.235 18 R C 2.363 178.671 176.300 0.013 0.000 1.127 18 R CA 1.358 57.459 56.100 0.002 0.000 0.968 18 R CB -0.270 30.032 30.300 0.003 0.000 0.861 18 R HN 0.298 nan 8.270 nan 0.000 0.440 19 R N 0.716 121.224 120.500 0.014 0.000 2.092 19 R HA -0.091 4.248 4.340 -0.001 0.000 0.231 19 R C 2.293 178.614 176.300 0.036 0.000 1.119 19 R CA 1.128 57.242 56.100 0.024 0.000 0.970 19 R CB -0.148 30.164 30.300 0.019 0.000 0.864 19 R HN 0.129 nan 8.270 nan 0.000 0.440 20 K N 0.763 121.180 120.400 0.029 0.000 2.057 20 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 20 K C 2.039 178.679 176.600 0.066 0.000 1.049 20 K CA 1.036 57.348 56.287 0.041 0.000 0.931 20 K CB -0.089 32.416 32.500 0.008 0.000 0.714 20 K HN 0.007 nan 8.250 nan 0.000 0.440 21 L N 0.857 122.100 121.223 0.033 0.000 2.017 21 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 21 L C 2.155 179.088 176.870 0.106 0.000 1.073 21 L CA 2.139 57.007 54.840 0.046 0.000 0.745 21 L CB -0.792 41.270 42.059 0.004 0.000 0.894 21 L HN 0.195 nan 8.230 nan 0.000 0.432 22 A N -1.315 121.551 122.820 0.076 0.000 1.908 22 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 22 A C 2.379 180.020 177.584 0.095 0.000 1.181 22 A CA 2.085 54.168 52.037 0.076 0.000 0.627 22 A CB -1.023 18.007 19.000 0.050 0.000 0.818 22 A HN 0.556 nan 8.150 nan 0.000 0.445 23 S N -1.298 114.461 115.700 0.100 0.000 2.368 23 S HA -0.118 4.352 4.470 -0.001 0.000 0.225 23 S C 1.672 176.350 174.600 0.129 0.000 1.030 23 S CA 1.411 59.668 58.200 0.096 0.000 0.999 23 S CB -0.505 62.748 63.200 0.088 0.000 0.844 23 S HN 0.595 nan 8.310 nan 0.000 0.459 24 F N 2.112 122.077 119.950 0.025 0.000 2.134 24 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 24 F C 1.826 177.668 175.800 0.070 0.000 1.097 24 F CA 1.204 59.223 58.000 0.032 0.000 1.264 24 F CB -0.241 38.758 39.000 -0.002 0.000 1.001 24 F HN 0.091 nan 8.300 nan 0.000 0.479 25 L N -0.186 121.183 121.223 0.244 0.000 2.141 25 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 25 L C 2.326 179.284 176.870 0.146 0.000 1.094 25 L CA 1.253 56.215 54.840 0.204 0.000 0.763 25 L CB -0.600 41.562 42.059 0.173 0.000 0.908 25 L HN 0.068 nan 8.230 nan 0.000 0.437 26 K N 0.034 120.485 120.400 0.085 0.000 2.057 26 K HA -0.233 4.086 4.320 -0.001 0.000 0.207 26 K C 1.729 178.334 176.600 0.009 0.000 1.049 26 K CA 1.931 58.244 56.287 0.044 0.000 0.931 26 K CB -0.187 32.332 32.500 0.031 0.000 0.714 26 K HN 0.227 nan 8.250 nan 0.000 0.440 27 D N 0.137 120.522 120.400 -0.025 0.000 2.097 27 D HA -0.190 4.450 4.640 -0.001 0.000 0.195 27 D C 1.740 177.997 176.300 -0.073 0.000 0.989 27 D CA 0.860 54.815 54.000 -0.075 0.000 0.827 27 D CB -0.041 40.676 40.800 -0.139 0.000 0.966 27 D HN 0.115 nan 8.370 nan 0.000 0.456 28 F N 1.254 121.059 119.950 -0.241 0.000 2.095 28 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 28 F C 1.805 177.550 175.800 -0.091 0.000 1.104 28 F CA 1.734 59.620 58.000 -0.189 0.000 1.232 28 F CB -0.417 38.480 39.000 -0.173 0.000 0.987 28 F HN -0.072 nan 8.300 nan 0.000 0.475 29 D N -0.061 120.305 120.400 -0.056 0.000 2.117 29 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 29 D C 2.423 178.621 176.300 -0.170 0.000 0.987 29 D CA 1.068 54.986 54.000 -0.137 0.000 0.829 29 D CB -0.483 40.321 40.800 0.007 0.000 0.961 29 D HN 0.302 nan 8.370 nan 0.000 0.460 30 R N 0.825 121.255 120.500 -0.116 0.000 2.073 30 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 30 R C 1.891 178.109 176.300 -0.137 0.000 1.134 30 R CA 1.092 57.132 56.100 -0.101 0.000 0.952 30 R CB 0.084 30.342 30.300 -0.069 0.000 0.850 30 R HN 0.132 nan 8.270 nan 0.000 0.433 31 E N 0.068 120.162 120.200 -0.177 0.000 2.051 31 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 31 E C 2.069 178.532 176.600 -0.228 0.000 0.991 31 E CA 1.353 57.643 56.400 -0.183 0.000 0.799 31 E CB -0.124 29.464 29.700 -0.187 0.000 0.748 31 E HN 0.191 nan 8.360 nan 0.000 0.449 32 V N 1.422 121.113 119.914 -0.371 0.000 2.343 32 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 32 V C 2.442 178.416 176.094 -0.200 0.000 1.051 32 V CA 2.029 64.116 62.300 -0.354 0.000 1.036 32 V CB -0.438 31.059 31.823 -0.543 0.000 0.654 32 V HN 0.190 nan 8.190 nan 0.000 0.451 33 E N 0.406 120.505 120.200 -0.168 0.000 2.077 33 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 33 E C 1.980 178.529 176.600 -0.084 0.000 0.989 33 E CA 1.467 57.804 56.400 -0.105 0.000 0.800 33 E CB -0.256 29.394 29.700 -0.084 0.000 0.746 33 E HN 0.422 nan 8.360 nan 0.000 0.452 34 I N 0.588 121.106 120.570 -0.087 0.000 2.315 34 I HA -0.176 3.994 4.170 -0.001 0.000 0.248 34 I C 2.308 178.388 176.117 -0.063 0.000 1.117 34 I CA 1.210 62.471 61.300 -0.066 0.000 1.404 34 I CB -0.941 37.022 38.000 -0.061 0.000 1.071 34 I HN 0.165 nan 8.210 nan 0.000 0.419 35 R N 0.466 120.919 120.500 -0.078 0.000 2.096 35 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 35 R C 2.347 178.614 176.300 -0.054 0.000 1.127 35 R CA 1.126 57.188 56.100 -0.065 0.000 0.968 35 R CB -0.216 30.038 30.300 -0.077 0.000 0.861 35 R HN 0.307 nan 8.270 nan 0.000 0.440 36 I N 0.884 121.417 120.570 -0.062 0.000 2.226 36 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 36 I C 2.096 178.191 176.117 -0.037 0.000 1.100 36 I CA 1.184 62.456 61.300 -0.047 0.000 1.374 36 I CB -0.169 37.801 38.000 -0.051 0.000 1.057 36 I HN 0.041 nan 8.210 nan 0.000 0.413 37 K N 0.342 120.719 120.400 -0.039 0.000 2.097 37 K HA -0.226 4.094 4.320 -0.001 0.000 0.206 37 K C 2.061 178.645 176.600 -0.026 0.000 1.049 37 K CA 1.355 57.624 56.287 -0.030 0.000 0.933 37 K CB -0.412 32.070 32.500 -0.031 0.000 0.717 37 K HN 0.255 nan 8.250 nan 0.000 0.442 38 Q N 1.108 120.891 119.800 -0.028 0.000 2.079 38 Q HA -0.007 4.332 4.340 -0.001 0.000 0.200 38 Q C 2.010 177.999 176.000 -0.019 0.000 0.974 38 Q CA 1.177 56.967 55.803 -0.023 0.000 0.840 38 Q CB -0.204 28.520 28.738 -0.024 0.000 0.898 38 Q HN 0.281 nan 8.270 nan 0.000 0.430 39 I N 0.407 120.965 120.570 -0.021 0.000 2.163 39 I HA -0.273 3.897 4.170 -0.001 0.000 0.243 39 I C 2.262 178.370 176.117 -0.015 0.000 1.085 39 I CA 1.553 62.843 61.300 -0.017 0.000 1.347 39 I CB -0.287 37.702 38.000 -0.018 0.000 1.044 39 I HN 0.274 nan 8.210 nan 0.000 0.408 40 E N 0.533 120.723 120.200 -0.017 0.000 2.077 40 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 40 E C 2.257 178.850 176.600 -0.013 0.000 0.989 40 E CA 1.693 58.084 56.400 -0.015 0.000 0.800 40 E CB -0.247 29.443 29.700 -0.017 0.000 0.746 40 E HN 0.286 nan 8.360 nan 0.000 0.452 41 S N -0.158 115.534 115.700 -0.014 0.000 2.368 41 S HA -0.162 4.307 4.470 -0.001 0.000 0.225 41 S C 1.400 175.994 174.600 -0.009 0.000 1.030 41 S CA 1.565 59.758 58.200 -0.011 0.000 0.999 41 S CB -0.458 62.735 63.200 -0.012 0.000 0.844 41 S HN 0.298 nan 8.310 nan 0.000 0.459 42 D N 0.853 121.248 120.400 -0.009 0.000 2.144 42 D HA -0.096 4.543 4.640 -0.001 0.000 0.199 42 D C 2.107 178.405 176.300 -0.005 0.000 0.984 42 D CA 0.917 54.914 54.000 -0.006 0.000 0.834 42 D CB -0.416 40.380 40.800 -0.006 0.000 0.955 42 D HN 0.479 nan 8.370 nan 0.000 0.465 43 R N 0.447 120.943 120.500 -0.006 0.000 2.073 43 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 43 R C 2.015 178.311 176.300 -0.006 0.000 1.134 43 R CA 1.149 57.245 56.100 -0.006 0.000 0.952 43 R CB 0.091 30.387 30.300 -0.008 0.000 0.850 43 R HN 0.038 nan 8.270 nan 0.000 0.433 44 Q N 0.413 120.209 119.800 -0.007 0.000 2.119 44 Q HA -0.098 4.242 4.340 -0.001 0.000 0.201 44 Q C 1.712 177.709 176.000 -0.005 0.000 0.972 44 Q CA 1.243 57.042 55.803 -0.008 0.000 0.847 44 Q CB -0.344 28.388 28.738 -0.009 0.000 0.903 44 Q HN 0.419 nan 8.270 nan 0.000 0.433 45 N N 0.667 119.366 118.700 -0.003 0.000 2.188 45 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 45 N C 1.773 177.286 175.510 0.004 0.000 1.018 45 N CA 0.518 53.568 53.050 -0.000 0.000 0.858 45 N CB -0.266 38.221 38.487 -0.000 0.000 0.989 45 N HN 0.148 nan 8.380 nan 0.000 0.426 46 L N 1.089 122.314 121.223 0.004 0.000 2.056 46 L HA 0.024 4.363 4.340 -0.001 0.000 0.207 46 L C 1.923 178.799 176.870 0.011 0.000 1.078 46 L CA 1.218 56.063 54.840 0.009 0.000 0.749 46 L CB -0.600 41.463 42.059 0.007 0.000 0.901 46 L HN 0.074 nan 8.230 nan 0.000 0.433 47 L N -0.519 120.705 121.223 0.003 0.000 2.046 47 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 47 L C 2.588 179.459 176.870 0.001 0.000 1.077 47 L CA 1.503 56.341 54.840 -0.002 0.000 0.747 47 L CB -0.623 41.428 42.059 -0.012 0.000 0.896 47 L HN 0.249 nan 8.230 nan 0.000 0.432 48 K N 0.612 121.014 120.400 0.003 0.000 2.097 48 K HA -0.223 4.097 4.320 -0.001 0.000 0.206 48 K C 2.002 178.613 176.600 0.018 0.000 1.049 48 K CA 1.467 57.758 56.287 0.006 0.000 0.933 48 K CB -0.085 32.417 32.500 0.003 0.000 0.717 48 K HN 0.264 nan 8.250 nan 0.000 0.442 49 E N -0.465 119.748 120.200 0.021 0.000 2.072 49 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 49 E C 1.723 178.356 176.600 0.055 0.000 0.985 49 E CA 1.257 57.675 56.400 0.031 0.000 0.801 49 E CB 0.106 29.821 29.700 0.025 0.000 0.750 49 E HN 0.124 nan 8.360 nan 0.000 0.452 50 V N 1.219 121.171 119.914 0.064 0.000 2.343 50 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 50 V C 2.040 178.227 176.094 0.155 0.000 1.051 50 V CA 2.226 64.599 62.300 0.121 0.000 1.036 50 V CB -0.628 31.248 31.823 0.089 0.000 0.654 50 V HN 0.370 nan 8.190 nan 0.000 0.451 51 D N 0.158 120.596 120.400 0.065 0.000 2.116 51 D HA -0.205 4.434 4.640 -0.001 0.000 0.193 51 D C 2.009 178.361 176.300 0.087 0.000 0.998 51 D CA 1.649 55.677 54.000 0.046 0.000 0.836 51 D CB -0.088 40.716 40.800 0.007 0.000 0.951 51 D HN 0.354 nan 8.370 nan 0.000 0.449 52 N N -0.228 118.512 118.700 0.068 0.000 2.084 52 N HA -0.099 4.641 4.740 -0.001 0.000 0.190 52 N C 2.015 177.565 175.510 0.068 0.000 1.030 52 N CA 0.590 53.673 53.050 0.056 0.000 0.849 52 N CB -0.393 38.115 38.487 0.035 0.000 1.012 52 N HN 0.302 nan 8.380 nan 0.000 0.423 53 L N -0.427 120.845 121.223 0.081 0.000 2.042 53 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 53 L C 2.128 179.015 176.870 0.028 0.000 1.076 53 L CA 1.244 56.110 54.840 0.043 0.000 0.749 53 L CB -0.540 41.537 42.059 0.031 0.000 0.893 53 L HN 0.134 nan 8.230 nan 0.000 0.432 54 Y N 0.366 120.665 120.300 -0.001 0.000 2.145 54 Y HA -0.222 4.327 4.550 -0.001 0.000 0.286 54 Y C 2.638 178.535 175.900 -0.006 0.000 1.145 54 Y CA 1.532 59.631 58.100 -0.002 0.000 1.148 54 Y CB -0.337 38.117 38.460 -0.010 0.000 0.981 54 Y HN 0.244 nan 8.280 nan 0.000 0.507 55 N N 0.135 118.927 118.700 0.153 0.000 2.166 55 N HA -0.159 4.581 4.740 -0.001 0.000 0.186 55 N C 1.881 177.415 175.510 0.040 0.000 1.019 55 N CA 1.436 54.533 53.050 0.078 0.000 0.856 55 N CB -0.473 38.046 38.487 0.054 0.000 0.993 55 N HN 0.358 nan 8.380 nan 0.000 0.426 56 I N 1.308 121.896 120.570 0.030 0.000 2.226 56 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 56 I C 2.029 178.142 176.117 -0.006 0.000 1.100 56 I CA 1.042 62.346 61.300 0.008 0.000 1.374 56 I CB -0.083 37.919 38.000 0.003 0.000 1.057 56 I HN 0.012 nan 8.210 nan 0.000 0.413 57 E N 0.738 120.925 120.200 -0.022 0.000 2.106 57 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 57 E C 2.263 178.845 176.600 -0.030 0.000 0.984 57 E CA 1.214 57.589 56.400 -0.041 0.000 0.806 57 E CB -0.253 29.391 29.700 -0.093 0.000 0.750 57 E HN 0.529 nan 8.360 nan 0.000 0.458 58 I N 0.669 121.235 120.570 -0.006 0.000 2.226 58 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 58 I C 2.451 178.559 176.117 -0.016 0.000 1.100 58 I CA 0.620 61.916 61.300 -0.007 0.000 1.374 58 I CB -0.215 37.798 38.000 0.022 0.000 1.057 58 I HN 0.081 nan 8.210 nan 0.000 0.413 59 L N 0.849 122.068 121.223 -0.007 0.000 2.083 59 L HA -0.157 4.182 4.340 -0.001 0.000 0.209 59 L C 2.534 179.396 176.870 -0.014 0.000 1.083 59 L CA 1.748 56.583 54.840 -0.008 0.000 0.752 59 L CB -0.494 41.563 42.059 -0.002 0.000 0.899 59 L HN 0.051 nan 8.230 nan 0.000 0.433 60 R N -0.820 119.670 120.500 -0.016 0.000 2.148 60 R HA 0.046 4.385 4.340 -0.001 0.000 0.223 60 R C 0.527 176.814 176.300 -0.023 0.000 1.088 60 R CA 0.121 56.211 56.100 -0.016 0.000 0.985 60 R CB -0.362 29.929 30.300 -0.015 0.000 0.880 60 R HN 0.285 nan 8.270 nan 0.000 0.451 61 L N 2.630 123.830 121.223 -0.039 0.000 2.490 61 L HA 0.077 4.416 4.340 -0.001 0.000 0.274 61 L C -2.000 174.846 176.870 -0.040 0.000 1.201 61 L CA -1.757 53.048 54.840 -0.058 0.000 0.869 61 L CB 0.197 42.194 42.059 -0.103 0.000 1.123 61 L HN -0.157 nan 8.230 nan 0.000 0.484 62 P HA -0.036 nan 4.420 nan 0.000 0.266 62 P C 0.249 177.531 177.300 -0.029 0.000 1.195 62 P CA -0.099 62.989 63.100 -0.020 0.000 0.768 62 P CB 0.569 32.264 31.700 -0.007 0.000 0.838 63 K N 3.020 123.408 120.400 -0.020 0.000 2.074 63 K HA -0.239 4.080 4.320 -0.001 0.000 0.209 63 K C 1.716 178.305 176.600 -0.019 0.000 1.048 63 K CA 1.874 58.149 56.287 -0.019 0.000 0.926 63 K CB -0.558 31.936 32.500 -0.011 0.000 0.713 63 K HN 0.479 nan 8.250 nan 0.000 0.444 64 A N 0.884 123.697 122.820 -0.011 0.000 2.019 64 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 64 A C 2.019 179.601 177.584 -0.004 0.000 1.164 64 A CA 1.168 53.203 52.037 -0.003 0.000 0.644 64 A CB -0.353 18.650 19.000 0.005 0.000 0.805 64 A HN 0.326 nan 8.150 nan 0.000 0.449 65 L N -1.753 119.458 121.223 -0.021 0.000 2.127 65 L HA 0.007 4.346 4.340 -0.001 0.000 0.203 65 L C 2.661 179.451 176.870 -0.133 0.000 1.080 65 L CA 1.108 55.919 54.840 -0.049 0.000 0.768 65 L CB -0.425 41.600 42.059 -0.055 0.000 0.924 65 L HN 0.398 nan 8.230 nan 0.000 0.444 66 R N 0.838 121.267 120.500 -0.118 0.000 2.127 66 R HA -0.176 4.163 4.340 -0.001 0.000 0.238 66 R C 1.667 177.934 176.300 -0.056 0.000 1.134 66 R CA 1.479 57.514 56.100 -0.108 0.000 0.975 66 R CB 0.049 30.306 30.300 -0.071 0.000 0.865 66 R HN 0.407 nan 8.270 nan 0.000 0.447 67 E N -0.388 119.794 120.200 -0.030 0.000 2.479 67 E HA 0.035 4.385 4.350 -0.001 0.000 0.193 67 E C 0.130 176.739 176.600 0.016 0.000 1.049 67 E CA -0.256 56.143 56.400 -0.002 0.000 0.870 67 E CB 0.234 29.935 29.700 0.001 0.000 0.944 67 E HN 0.339 nan 8.360 nan 0.000 0.492 68 M N 1.454 121.062 119.600 0.013 0.000 2.232 68 M HA 0.001 4.480 4.480 -0.001 0.000 0.321 68 M C 0.677 177.021 176.300 0.073 0.000 1.101 68 M CA -0.015 55.311 55.300 0.042 0.000 1.181 68 M CB 0.316 32.955 32.600 0.065 0.000 1.432 68 M HN -0.010 nan 8.290 nan 0.000 0.457 69 N N 2.530 121.279 118.700 0.082 0.000 2.458 69 N HA -0.084 4.656 4.740 -0.001 0.000 0.258 69 N C 0.760 176.372 175.510 0.169 0.000 1.219 69 N CA 0.118 53.242 53.050 0.123 0.000 0.902 69 N CB 0.678 39.201 38.487 0.059 0.000 1.076 69 N HN 0.796 nan 8.380 nan 0.000 0.455 70 W N 5.555 126.905 121.300 0.083 0.000 2.363 70 W HA -0.115 4.545 4.660 -0.001 0.000 0.296 70 W C 1.049 177.719 176.519 0.253 0.000 1.212 70 W CA 0.353 57.789 57.345 0.151 0.000 1.260 70 W CB -0.857 28.730 29.460 0.212 0.000 1.131 70 W HN 0.470 nan 8.180 nan 0.000 0.530 71 L N 1.065 121.943 121.223 -0.575 0.000 2.056 71 L HA -0.202 4.138 4.340 -0.001 0.000 0.207 71 L C 2.534 179.298 176.870 -0.176 0.000 1.078 71 L CA 1.782 56.288 54.840 -0.556 0.000 0.749 71 L CB -0.993 40.672 42.059 -0.657 0.000 0.901 71 L HN -0.158 nan 8.230 nan 0.000 0.433 72 D N -0.649 119.687 120.400 -0.106 0.000 2.104 72 D HA -0.258 4.381 4.640 -0.001 0.000 0.194 72 D C 1.877 178.150 176.300 -0.046 0.000 0.994 72 D CA 1.413 55.381 54.000 -0.053 0.000 0.830 72 D CB -0.323 40.466 40.800 -0.018 0.000 0.959 72 D HN 0.299 nan 8.370 nan 0.000 0.452 73 Y N 0.422 120.635 120.300 -0.144 0.000 2.097 73 Y HA -0.251 4.298 4.550 -0.001 0.000 0.282 73 Y C 1.999 177.730 175.900 -0.282 0.000 1.152 73 Y CA 1.555 59.503 58.100 -0.255 0.000 1.136 73 Y CB -0.551 37.666 38.460 -0.404 0.000 0.975 73 Y HN -0.135 nan 8.280 nan 0.000 0.498 74 F N -0.057 119.893 119.950 0.001 0.000 2.502 74 F HA 0.014 4.540 4.527 -0.001 0.000 0.298 74 F C 2.445 178.156 175.800 -0.147 0.000 1.111 74 F CA 0.813 58.764 58.000 -0.081 0.000 1.445 74 F CB -0.986 38.069 39.000 0.091 0.000 1.081 74 F HN 0.172 nan 8.300 nan 0.000 0.558 75 A N -0.019 122.786 122.820 -0.026 0.000 2.119 75 A HA 0.073 4.392 4.320 -0.001 0.000 0.217 75 A C 1.309 178.835 177.584 -0.097 0.000 1.153 75 A CA 0.429 52.433 52.037 -0.056 0.000 0.692 75 A CB -0.783 18.178 19.000 -0.066 0.000 0.799 75 A HN 0.231 nan 8.150 nan 0.000 0.458 76 L N 0.000 121.113 121.223 -0.183 0.000 0.000 76 L HA 0.000 4.339 4.340 -0.001 0.000 0.000 76 L CA 0.000 54.723 54.840 -0.195 0.000 0.000 76 L CB 0.000 41.887 42.059 -0.286 0.000 0.000 76 L HN 0.000 nan 8.230 nan 0.000 0.000