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 2czs_1_B DATA FIRST_RESID 28 DATA SEQUENCE VRTKKVPLDT NHKRFYDAFA QGAGKLDLDR QCVECHHEKP GGIPFPKNHP DATA SEQUENCE VKPADGPMRC LFCHKFKLE 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 28 V HA 0.000 nan 4.120 nan 0.000 0.000 28 V C 0.000 176.073 176.094 -0.035 0.000 0.000 28 V CA 0.000 62.286 62.300 -0.024 0.000 0.000 28 V CB 0.000 31.809 31.823 -0.024 0.000 0.000 29 R N 2.588 123.070 120.500 -0.030 0.000 2.537 29 R HA 0.419 4.762 4.340 0.005 0.000 0.280 29 R C 0.268 176.546 176.300 -0.037 0.000 1.058 29 R CA 1.185 57.261 56.100 -0.039 0.000 1.057 29 R CB 1.002 31.286 30.300 -0.026 0.000 0.973 29 R HN 0.555 nan 8.270 nan 0.000 0.438 30 T N 2.581 117.094 114.554 -0.068 0.000 2.882 30 T HA 0.278 4.630 4.350 0.005 0.000 0.287 30 T C -0.224 174.480 174.700 0.008 0.000 0.992 30 T CA -0.905 61.160 62.100 -0.059 0.000 1.076 30 T CB 0.688 69.447 68.868 -0.182 0.000 0.961 30 T HN 0.351 nan 8.240 nan 0.000 0.490 31 K N 3.923 124.392 120.400 0.115 0.000 2.484 31 K HA 0.144 4.467 4.320 0.005 0.000 0.280 31 K C 0.585 177.274 176.600 0.148 0.000 1.013 31 K CA 0.186 56.542 56.287 0.116 0.000 1.029 31 K CB 0.532 33.084 32.500 0.086 0.000 0.902 31 K HN 0.667 nan 8.250 nan 0.000 0.481 32 K N 0.779 121.209 120.400 0.049 0.000 2.102 32 K HA 0.198 4.521 4.320 0.005 0.000 0.244 32 K C -0.080 176.495 176.600 -0.042 0.000 1.021 32 K CA -0.767 55.529 56.287 0.014 0.000 0.913 32 K CB 0.726 33.246 32.500 0.032 0.000 1.062 32 K HN 0.163 nan 8.250 nan 0.000 0.485 33 V N 3.677 123.530 119.914 -0.102 0.000 2.493 33 V HA 0.015 4.138 4.120 0.005 0.000 0.292 33 V C -2.114 173.990 176.094 0.016 0.000 1.016 33 V CA -1.210 60.991 62.300 -0.164 0.000 1.097 33 V CB 0.066 31.743 31.823 -0.242 0.000 0.947 33 V HN 0.615 nan 8.190 nan 0.000 0.479 34 P HA 0.041 nan 4.420 nan 0.000 0.264 34 P C -0.157 177.235 177.300 0.154 0.000 1.193 34 P CA -0.045 63.035 63.100 -0.034 0.000 0.763 34 P CB 0.396 32.035 31.700 -0.102 0.000 0.810 35 L N 4.918 126.184 121.223 0.072 0.000 2.375 35 L HA 0.188 4.531 4.340 0.005 0.000 0.276 35 L C -0.072 176.782 176.870 -0.027 0.000 1.162 35 L CA 0.265 55.018 54.840 -0.145 0.000 0.991 35 L CB -0.605 41.228 42.059 -0.377 0.000 1.315 35 L HN 0.532 nan 8.230 nan 0.000 0.431 36 D N 0.110 120.568 120.400 0.096 0.000 2.752 36 D HA 0.167 4.810 4.640 0.005 0.000 0.313 36 D C 0.603 176.966 176.300 0.105 0.000 1.225 36 D CA -0.545 53.514 54.000 0.099 0.000 0.976 36 D CB 0.992 41.875 40.800 0.138 0.000 1.443 36 D HN -0.023 nan 8.370 nan 0.000 0.515 37 T N -0.546 114.045 114.554 0.063 0.000 2.759 37 T HA -0.097 4.256 4.350 0.005 0.000 0.269 37 T C 1.222 175.929 174.700 0.013 0.000 1.042 37 T CA 1.366 63.481 62.100 0.026 0.000 1.140 37 T CB -0.437 68.435 68.868 0.006 0.000 0.864 37 T HN 0.355 nan 8.240 nan 0.000 0.455 38 N N 0.231 118.942 118.700 0.018 0.000 2.459 38 N HA -0.020 4.723 4.740 0.005 0.000 0.181 38 N C 1.002 176.407 175.510 -0.175 0.000 1.046 38 N CA 0.870 53.852 53.050 -0.113 0.000 0.904 38 N CB -0.019 38.344 38.487 -0.206 0.000 0.964 38 N HN 0.578 nan 8.380 nan 0.000 0.444 39 H N -1.245 117.962 119.070 0.229 0.000 2.986 39 H HA 0.229 4.782 4.556 -0.005 0.000 0.267 39 H C 1.575 177.141 175.328 0.396 0.000 1.072 39 H CA -0.074 56.248 56.048 0.456 0.000 1.202 39 H CB 0.715 30.793 29.762 0.527 0.000 1.535 39 H HN 0.012 nan 8.280 nan 0.000 0.522 40 K N 2.125 122.669 120.400 0.240 0.000 2.063 40 K HA -0.198 4.125 4.320 0.005 0.000 0.208 40 K C 2.141 178.790 176.600 0.081 0.000 1.048 40 K CA 1.688 58.060 56.287 0.142 0.000 0.928 40 K CB 0.138 32.649 32.500 0.018 0.000 0.713 40 K HN 0.376 nan 8.250 nan 0.000 0.442 41 R N -0.334 120.078 120.500 -0.147 0.000 2.117 41 R HA -0.174 4.169 4.340 0.005 0.000 0.243 41 R C 1.928 178.100 176.300 -0.213 0.000 1.143 41 R CA 1.923 57.847 56.100 -0.294 0.000 0.968 41 R CB -0.865 29.116 30.300 -0.532 0.000 0.863 41 R HN 0.222 nan 8.270 nan 0.000 0.444 42 F N -0.075 120.026 119.950 0.253 0.000 2.234 42 F HA 0.033 4.561 4.527 0.001 0.000 0.296 42 F C 2.006 177.875 175.800 0.116 0.000 1.089 42 F CA 0.469 58.637 58.000 0.280 0.000 1.343 42 F CB -0.489 38.760 39.000 0.415 0.000 1.040 42 F HN -0.175 nan 8.300 nan 0.000 0.498 43 Y N 1.044 121.432 120.300 0.145 0.000 2.114 43 Y HA -0.285 4.275 4.550 0.016 0.000 0.282 43 Y C 2.258 178.103 175.900 -0.091 0.000 1.165 43 Y CA 1.699 59.690 58.100 -0.182 0.000 1.148 43 Y CB -0.647 37.797 38.460 -0.028 0.000 0.972 43 Y HN 0.004 nan 8.280 nan 0.000 0.504 44 D N -0.685 119.799 120.400 0.140 0.000 2.117 44 D HA -0.137 4.506 4.640 0.005 0.000 0.198 44 D C 2.252 178.584 176.300 0.053 0.000 0.982 44 D CA 1.345 55.385 54.000 0.066 0.000 0.828 44 D CB -0.545 40.275 40.800 0.034 0.000 0.967 44 D HN 0.344 nan 8.370 nan 0.000 0.464 45 A N 0.477 123.351 122.820 0.090 0.000 1.902 45 A HA -0.168 4.154 4.320 0.005 0.000 0.217 45 A C 2.078 179.743 177.584 0.135 0.000 1.181 45 A CA 0.891 52.998 52.037 0.116 0.000 0.623 45 A CB -0.924 18.184 19.000 0.180 0.000 0.818 45 A HN 0.213 nan 8.150 nan 0.000 0.443 46 F N 1.115 121.037 119.950 -0.047 0.000 2.134 46 F HA -0.073 4.456 4.527 0.003 0.000 0.299 46 F C 2.497 178.243 175.800 -0.089 0.000 1.097 46 F CA 1.014 58.955 58.000 -0.099 0.000 1.264 46 F CB -0.588 38.175 39.000 -0.395 0.000 1.001 46 F HN 0.235 nan 8.300 nan 0.000 0.479 47 A N -0.447 122.290 122.820 -0.140 0.000 2.019 47 A HA -0.197 4.126 4.320 0.005 0.000 0.219 47 A C 2.016 179.512 177.584 -0.148 0.000 1.164 47 A CA 1.557 53.483 52.037 -0.185 0.000 0.644 47 A CB -0.729 18.233 19.000 -0.064 0.000 0.805 47 A HN 0.610 nan 8.150 nan 0.000 0.449 48 Q N -1.710 118.040 119.800 -0.083 0.000 2.444 48 Q HA 0.268 4.611 4.340 0.005 0.000 0.206 48 Q C 1.028 176.991 176.000 -0.062 0.000 0.948 48 Q CA 0.410 56.181 55.803 -0.053 0.000 0.946 48 Q CB 0.166 28.896 28.738 -0.013 0.000 1.027 48 Q HN 0.857 nan 8.270 nan 0.000 0.513 49 G N 0.231 108.964 108.800 -0.112 0.000 2.144 49 G HA2 -0.248 3.715 3.960 0.005 0.000 0.218 49 G HA3 -0.248 3.715 3.960 0.005 0.000 0.218 49 G C 0.194 175.095 174.900 0.002 0.000 0.988 49 G CA -0.203 44.839 45.100 -0.097 0.000 0.659 49 G HN 0.499 nan 8.290 nan 0.000 0.522 50 A N 0.275 123.137 122.820 0.070 0.000 2.531 50 A HA 0.607 4.930 4.320 0.005 0.000 0.236 50 A C 1.275 178.990 177.584 0.219 0.000 1.062 50 A CA 1.049 53.175 52.037 0.147 0.000 0.760 50 A CB 0.322 19.439 19.000 0.195 0.000 0.995 50 A HN 1.844 nan 8.150 nan 0.000 0.501 51 G N 0.607 109.512 108.800 0.176 0.000 2.467 51 G HA2 0.363 4.325 3.960 0.005 0.000 0.257 51 G HA3 0.363 4.325 3.960 0.005 0.000 0.257 51 G C 0.643 175.667 174.900 0.206 0.000 1.227 51 G CA -0.492 44.719 45.100 0.184 0.000 0.835 51 G HN 0.821 nan 8.290 nan 0.000 0.556 52 K N 1.294 121.816 120.400 0.204 0.000 2.097 52 K HA -0.029 4.294 4.320 0.005 0.000 0.206 52 K C 2.394 179.032 176.600 0.063 0.000 1.049 52 K CA 0.707 57.071 56.287 0.127 0.000 0.933 52 K CB -0.135 32.415 32.500 0.082 0.000 0.717 52 K HN 0.410 nan 8.250 nan 0.000 0.442 53 L N 1.184 122.440 121.223 0.056 0.000 2.046 53 L HA -0.217 4.126 4.340 0.005 0.000 0.208 53 L C 1.894 178.790 176.870 0.043 0.000 1.077 53 L CA 1.144 56.001 54.840 0.029 0.000 0.747 53 L CB -0.477 41.593 42.059 0.018 0.000 0.896 53 L HN 0.196 nan 8.230 nan 0.000 0.432 54 D N 0.198 120.640 120.400 0.070 0.000 2.104 54 D HA -0.169 4.474 4.640 0.005 0.000 0.194 54 D C 2.378 178.736 176.300 0.096 0.000 0.994 54 D CA 1.238 55.288 54.000 0.083 0.000 0.830 54 D CB -0.197 40.663 40.800 0.100 0.000 0.959 54 D HN 0.269 nan 8.370 nan 0.000 0.452 55 L N 0.930 122.223 121.223 0.117 0.000 2.046 55 L HA -0.164 4.179 4.340 0.005 0.000 0.208 55 L C 2.012 178.855 176.870 -0.045 0.000 1.077 55 L CA 0.980 55.881 54.840 0.101 0.000 0.747 55 L CB -0.470 41.690 42.059 0.168 0.000 0.896 55 L HN -0.087 nan 8.230 nan 0.000 0.432 56 D N 0.372 120.747 120.400 -0.041 0.000 2.172 56 D HA -0.207 4.435 4.640 0.005 0.000 0.196 56 D C 2.298 178.580 176.300 -0.030 0.000 0.999 56 D CA 1.289 55.251 54.000 -0.063 0.000 0.856 56 D CB -0.192 40.590 40.800 -0.031 0.000 0.934 56 D HN 0.307 nan 8.370 nan 0.000 0.453 57 R N 0.105 120.610 120.500 0.008 0.000 2.148 57 R HA -0.028 4.315 4.340 0.005 0.000 0.227 57 R C 2.198 178.525 176.300 0.045 0.000 1.103 57 R CA 0.700 56.819 56.100 0.032 0.000 0.983 57 R CB -0.005 30.321 30.300 0.043 0.000 0.874 57 R HN 0.363 nan 8.270 nan 0.000 0.451 58 Q N -0.708 119.115 119.800 0.038 0.000 2.331 58 Q HA -0.042 4.300 4.340 0.005 0.000 0.203 58 Q C 2.093 178.110 176.000 0.028 0.000 0.944 58 Q CA 0.661 56.518 55.803 0.090 0.000 0.892 58 Q CB 0.246 29.131 28.738 0.246 0.000 0.983 58 Q HN 0.371 nan 8.270 nan 0.000 0.482 59 C N 0.373 119.607 119.300 -0.109 0.000 2.411 59 C HA -0.093 4.370 4.460 0.005 0.000 0.279 59 C C 2.592 177.658 174.990 0.126 0.000 1.288 59 C CA 0.834 59.812 59.018 -0.066 0.000 1.764 59 C CB -1.199 26.470 27.740 -0.119 0.000 1.974 59 C HN 0.513 nan 8.230 nan 0.000 0.498 60 V N 0.146 120.138 119.914 0.131 0.000 3.305 60 V HA -0.088 4.035 4.120 0.005 0.000 0.269 60 V C 1.891 178.111 176.094 0.210 0.000 1.157 60 V CA 1.668 64.088 62.300 0.199 0.000 1.157 60 V CB -1.013 30.917 31.823 0.178 0.000 0.772 60 V HN 0.567 nan 8.190 nan 0.000 0.498 61 E N 0.033 120.326 120.200 0.155 0.000 2.130 61 E HA -0.196 4.157 4.350 0.005 0.000 0.196 61 E C 2.014 178.730 176.600 0.194 0.000 0.998 61 E CA 2.066 58.555 56.400 0.148 0.000 0.806 61 E CB -0.247 29.526 29.700 0.122 0.000 0.738 61 E HN 0.778 nan 8.360 nan 0.000 0.459 62 C N -1.092 118.258 119.300 0.084 0.000 2.628 62 C HA 0.114 4.576 4.460 0.005 0.000 0.393 62 C C 0.827 175.576 174.990 -0.403 0.000 1.328 62 C CA -0.486 58.437 59.018 -0.158 0.000 2.079 62 C CB -0.210 27.363 27.740 -0.279 0.000 2.663 62 C HN 0.360 nan 8.230 nan 0.000 0.557 63 H N 2.877 121.838 119.070 -0.183 0.000 2.908 63 H HA 0.329 4.886 4.556 0.002 0.000 0.269 63 H C -0.011 175.157 175.328 -0.267 0.000 1.303 63 H CA 0.753 56.540 56.048 -0.435 0.000 1.341 63 H CB -0.432 29.109 29.762 -0.368 0.000 1.519 63 H HN 0.711 nan 8.280 nan 0.000 0.505 64 H N 0.292 119.244 119.070 -0.196 0.000 2.902 64 H HA 0.295 4.854 4.556 0.006 0.000 0.297 64 H C -1.004 174.324 175.328 0.000 0.000 1.406 64 H CA -0.926 55.145 56.048 0.038 0.000 1.134 64 H CB 1.108 30.906 29.762 0.060 0.000 1.833 64 H HN 0.217 nan 8.280 nan 0.000 0.527 65 E N 0.912 121.325 120.200 0.355 0.000 2.312 65 E HA 0.200 4.553 4.350 0.005 0.000 0.259 65 E C -0.403 176.352 176.600 0.258 0.000 1.122 65 E CA -0.979 55.553 56.400 0.220 0.000 0.922 65 E CB 1.144 30.955 29.700 0.184 0.000 1.109 65 E HN 0.328 nan 8.360 nan 0.000 0.442 66 K N 2.128 122.601 120.400 0.123 0.000 2.550 66 K HA 0.051 4.374 4.320 0.005 0.000 0.280 66 K C -2.074 174.588 176.600 0.102 0.000 0.987 66 K CA -0.434 55.911 56.287 0.096 0.000 1.048 66 K CB -0.359 32.171 32.500 0.050 0.000 0.879 66 K HN 0.237 nan 8.250 nan 0.000 0.491 67 P HA 0.392 nan 4.420 nan 0.000 0.290 67 P C 0.112 177.496 177.300 0.140 0.000 1.276 67 P CA -0.377 62.772 63.100 0.080 0.000 0.808 67 P CB 1.500 33.229 31.700 0.047 0.000 0.966 68 G N 1.517 110.360 108.800 0.072 0.000 2.698 68 G HA2 0.292 4.255 3.960 0.005 0.000 0.233 68 G HA3 0.292 4.255 3.960 0.005 0.000 0.233 68 G C 0.154 175.008 174.900 -0.077 0.000 1.352 68 G CA 0.195 45.316 45.100 0.036 0.000 0.879 68 G HN 1.247 nan 8.290 nan 0.000 0.567 69 G N -1.803 106.874 108.800 -0.204 0.000 2.697 69 G HA2 0.202 4.165 3.960 0.005 0.000 0.240 69 G HA3 0.202 4.165 3.960 0.005 0.000 0.240 69 G C -0.123 174.507 174.900 -0.449 0.000 1.346 69 G CA 0.148 44.910 45.100 -0.563 0.000 0.887 69 G HN 1.809 nan 8.290 nan 0.000 0.569 70 I N 2.566 122.800 120.570 -0.559 0.000 2.390 70 I HA 0.337 4.510 4.170 0.005 0.000 0.283 70 I C -1.921 173.909 176.117 -0.478 0.000 1.016 70 I CA -1.951 59.087 61.300 -0.436 0.000 1.151 70 I CB 1.133 38.845 38.000 -0.480 0.000 1.293 70 I HN 0.339 nan 8.210 nan 0.000 0.458 71 P HA 0.243 nan 4.420 nan 0.000 0.278 71 P C -0.556 176.576 177.300 -0.280 0.000 1.238 71 P CA -0.193 62.752 63.100 -0.257 0.000 0.794 71 P CB 0.651 32.298 31.700 -0.089 0.000 0.955 72 F N 1.899 121.792 119.950 -0.094 0.000 2.450 72 F HA 0.233 4.764 4.527 0.008 0.000 0.339 72 F C -1.115 174.658 175.800 -0.045 0.000 1.146 72 F CA -1.419 56.483 58.000 -0.165 0.000 1.267 72 F CB -1.195 37.614 39.000 -0.318 0.000 1.178 72 F HN 0.222 nan 8.300 nan 0.000 0.585 73 P HA -0.034 nan 4.420 nan 0.000 0.267 73 P C -0.662 176.744 177.300 0.177 0.000 1.201 73 P CA -0.321 62.875 63.100 0.161 0.000 0.775 73 P CB 0.446 32.254 31.700 0.180 0.000 0.854 74 K N 2.317 122.787 120.400 0.116 0.000 2.436 74 K HA -0.033 4.290 4.320 0.005 0.000 0.275 74 K C 0.387 177.046 176.600 0.099 0.000 0.999 74 K CA 0.202 56.548 56.287 0.098 0.000 0.980 74 K CB -0.063 32.475 32.500 0.064 0.000 0.919 74 K HN 0.411 nan 8.250 nan 0.000 0.484 75 N N 0.443 119.192 118.700 0.083 0.000 2.980 75 N HA -0.230 4.513 4.740 0.005 0.000 0.219 75 N C -0.554 174.988 175.510 0.054 0.000 0.883 75 N CA 0.850 53.931 53.050 0.053 0.000 1.018 75 N CB -1.563 36.945 38.487 0.035 0.000 1.041 75 N HN 0.726 nan 8.380 nan 0.000 0.592 76 H N 2.338 121.421 119.070 0.022 0.000 2.871 76 H HA 0.153 4.712 4.556 0.005 0.000 0.355 76 H C -1.738 173.539 175.328 -0.085 0.000 1.092 76 H CA -0.246 55.798 56.048 -0.007 0.000 1.420 76 H CB 0.415 30.206 29.762 0.048 0.000 1.400 76 H HN 0.005 nan 8.280 nan 0.000 0.604 77 P HA -0.060 nan 4.420 nan 0.000 0.266 77 P C -0.566 176.668 177.300 -0.110 0.000 1.193 77 P CA 0.003 62.963 63.100 -0.233 0.000 0.770 77 P CB 0.606 32.110 31.700 -0.325 0.000 0.836 78 V N 2.348 122.203 119.914 -0.098 0.000 2.850 78 V HA 0.242 4.365 4.120 0.005 0.000 0.315 78 V C 0.455 176.497 176.094 -0.087 0.000 1.064 78 V CA -1.064 61.178 62.300 -0.096 0.000 0.979 78 V CB 1.729 33.524 31.823 -0.048 0.000 1.039 78 V HN 0.479 nan 8.190 nan 0.000 0.452 79 K N 4.530 124.886 120.400 -0.074 0.000 2.485 79 K HA 0.180 4.503 4.320 0.005 0.000 0.277 79 K C -2.124 174.454 176.600 -0.036 0.000 0.990 79 K CA -0.806 55.453 56.287 -0.047 0.000 0.994 79 K CB 0.557 33.045 32.500 -0.020 0.000 0.906 79 K HN 0.515 nan 8.250 nan 0.000 0.488 80 P HA 0.072 nan 4.420 nan 0.000 0.276 80 P C -0.328 176.958 177.300 -0.023 0.000 1.261 80 P CA -0.252 62.829 63.100 -0.033 0.000 0.800 80 P CB 0.981 32.657 31.700 -0.040 0.000 1.066 81 A N 0.483 123.290 122.820 -0.022 0.000 1.897 81 A HA -0.035 4.288 4.320 0.005 0.000 0.215 81 A C 0.516 178.091 177.584 -0.016 0.000 1.181 81 A CA 1.250 53.277 52.037 -0.016 0.000 0.620 81 A CB -0.656 18.335 19.000 -0.016 0.000 0.821 81 A HN 0.551 nan 8.150 nan 0.000 0.443 82 D N -0.857 119.531 120.400 -0.020 0.000 2.256 82 D HA 0.490 5.133 4.640 0.005 0.000 0.240 82 D C 0.523 176.809 176.300 -0.023 0.000 1.062 82 D CA 1.082 55.070 54.000 -0.020 0.000 0.832 82 D CB 1.062 41.849 40.800 -0.022 0.000 1.135 82 D HN 0.648 nan 8.370 nan 0.000 0.484 83 G N 2.799 111.588 108.800 -0.017 0.000 2.829 83 G HA2 -0.137 3.826 3.960 0.005 0.000 0.628 83 G HA3 -0.137 3.826 3.960 0.005 0.000 0.628 83 G C -2.803 172.088 174.900 -0.014 0.000 1.412 83 G CA -1.096 43.993 45.100 -0.017 0.000 0.864 83 G HN 0.429 nan 8.290 nan 0.000 0.544 84 P HA 0.367 nan 4.420 nan 0.000 0.276 84 P C 0.304 177.596 177.300 -0.014 0.000 1.252 84 P CA -0.623 62.475 63.100 -0.004 0.000 0.802 84 P CB 0.727 32.430 31.700 0.004 0.000 1.035 85 M N 1.945 121.541 119.600 -0.007 0.000 2.252 85 M HA 0.003 4.486 4.480 0.005 0.000 0.348 85 M C 0.696 176.994 176.300 -0.002 0.000 1.334 85 M CA 0.429 55.721 55.300 -0.014 0.000 1.071 85 M CB 0.045 32.632 32.600 -0.021 0.000 1.763 85 M HN 0.211 nan 8.290 nan 0.000 0.452 86 R N 4.147 124.645 120.500 -0.004 0.000 3.701 86 R HA 0.129 4.471 4.340 0.005 0.000 0.210 86 R C 0.929 177.264 176.300 0.057 0.000 1.598 86 R CA -0.543 55.562 56.100 0.008 0.000 1.427 86 R CB -0.546 29.734 30.300 -0.035 0.000 1.339 86 R HN 0.899 nan 8.270 nan 0.000 0.720 87 C N 0.340 119.657 119.300 0.029 0.000 2.393 87 C HA -0.176 4.287 4.460 0.005 0.000 0.276 87 C C 2.269 177.265 174.990 0.009 0.000 1.215 87 C CA 0.612 59.659 59.018 0.049 0.000 1.743 87 C CB -0.580 27.130 27.740 -0.050 0.000 2.044 87 C HN 0.691 nan 8.230 nan 0.000 0.464 88 L N -0.509 120.658 121.223 -0.093 0.000 2.478 88 L HA -0.028 4.315 4.340 0.005 0.000 0.223 88 L C 2.281 179.101 176.870 -0.084 0.000 1.140 88 L CA 0.549 55.260 54.840 -0.216 0.000 0.842 88 L CB -0.566 41.284 42.059 -0.348 0.000 0.953 88 L HN 0.286 nan 8.230 nan 0.000 0.452 89 F N 0.068 119.929 119.950 -0.149 0.000 2.163 89 F HA -0.184 4.346 4.527 0.005 0.000 0.297 89 F C 2.248 177.954 175.800 -0.156 0.000 1.094 89 F CA 1.262 59.187 58.000 -0.125 0.000 1.290 89 F CB -0.292 38.649 39.000 -0.097 0.000 1.017 89 F HN 0.031 nan 8.300 nan 0.000 0.483 90 C N -0.831 118.331 119.300 -0.231 0.000 2.527 90 C HA 0.098 4.561 4.460 0.005 0.000 0.280 90 C C 0.528 175.214 174.990 -0.505 0.000 1.353 90 C CA -0.070 58.677 59.018 -0.452 0.000 1.749 90 C CB -1.036 26.428 27.740 -0.459 0.000 2.088 90 C HN 0.226 nan 8.230 nan 0.000 0.508 91 H N 1.931 120.882 119.070 -0.197 0.000 2.691 91 H HA 0.274 4.834 4.556 0.006 0.000 0.281 91 H C -0.373 174.765 175.328 -0.318 0.000 1.121 91 H CA -0.190 55.726 56.048 -0.221 0.000 1.254 91 H CB 0.460 30.094 29.762 -0.213 0.000 1.390 91 H HN 0.268 nan 8.280 nan 0.000 0.491 92 K N 2.209 122.502 120.400 -0.178 0.000 2.168 92 K HA 0.170 4.493 4.320 0.005 0.000 0.258 92 K C 0.366 176.814 176.600 -0.253 0.000 1.010 92 K CA -0.406 55.747 56.287 -0.223 0.000 0.929 92 K CB 0.720 33.157 32.500 -0.106 0.000 0.998 92 K HN 0.258 nan 8.250 nan 0.000 0.479 93 F N 1.475 121.289 119.950 -0.226 0.000 2.506 93 F HA 0.035 4.562 4.527 -0.001 0.000 0.351 93 F C 1.478 177.277 175.800 -0.002 0.000 1.136 93 F CA 0.115 57.957 58.000 -0.264 0.000 1.298 93 F CB 0.402 39.095 39.000 -0.512 0.000 1.145 93 F HN 0.204 nan 8.300 nan 0.000 0.593 94 K N 1.733 122.372 120.400 0.398 0.000 2.136 94 K HA 0.379 4.702 4.320 0.005 0.000 0.237 94 K C 0.193 177.039 176.600 0.410 0.000 1.048 94 K CA -0.539 55.953 56.287 0.343 0.000 0.880 94 K CB 0.163 32.841 32.500 0.297 0.000 1.105 94 K HN 0.607 nan 8.250 nan 0.000 0.507 95 L N -1.084 120.292 121.223 0.257 0.000 3.865 95 L HA -0.260 4.083 4.340 0.005 0.000 0.408 95 L C -0.238 176.748 176.870 0.194 0.000 1.209 95 L CA 0.437 55.401 54.840 0.207 0.000 0.940 95 L CB -1.644 40.546 42.059 0.218 0.000 1.971 95 L HN 0.613 nan 8.230 nan 0.000 0.899 96 E N 0.000 120.307 120.200 0.178 0.000 2.725 96 E HA 0.000 4.353 4.350 0.005 0.000 0.291 96 E CA 0.000 56.497 56.400 0.161 0.000 0.976 96 E CB 0.000 29.819 29.700 0.198 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440