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 2gy9_1_N DATA FIRST_RESID 40 DATA SEQUENCE RWNAVLKLQT LPRDSSPSRQ RNRCRQTGRP HGFLRKFGLS RIKVREAAMR DATA SEQUENCE GEIPGLKKAS W 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 40 R HA 0.000 nan 4.340 nan 0.000 0.208 40 R C 0.000 176.371 176.300 0.119 0.000 0.893 40 R CA 0.000 56.156 56.100 0.093 0.000 0.921 40 R CB 0.000 30.372 30.300 0.121 0.000 0.687 41 W N 2.673 123.973 121.300 -0.000 0.000 2.321 41 W HA -0.103 4.557 4.660 -0.000 0.000 0.285 41 W C 1.239 177.756 176.519 -0.003 0.000 1.213 41 W CA 2.604 59.948 57.345 -0.001 0.000 1.205 41 W CB -0.317 29.143 29.460 -0.000 0.000 1.134 41 W HN 0.563 nan 8.180 nan 0.000 0.549 42 N N -0.636 118.123 118.700 0.097 0.000 2.336 42 N HA 0.019 4.759 4.740 -0.000 0.000 0.177 42 N C 1.807 177.271 175.510 -0.076 0.000 1.018 42 N CA 1.744 54.782 53.050 -0.021 0.000 0.878 42 N CB -1.000 37.534 38.487 0.078 0.000 0.997 42 N HN 0.099 nan 8.380 nan 0.000 0.433 43 A N 0.361 123.161 122.820 -0.033 0.000 1.929 43 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 43 A C 1.243 178.780 177.584 -0.079 0.000 1.176 43 A CA 0.713 52.725 52.037 -0.042 0.000 0.628 43 A CB -0.467 18.526 19.000 -0.011 0.000 0.816 43 A HN 0.093 nan 8.150 nan 0.000 0.444 44 V N 1.264 121.117 119.914 -0.100 0.000 3.297 44 V HA -0.056 4.064 4.120 -0.000 0.000 0.357 44 V C 1.539 177.521 176.094 -0.187 0.000 1.238 44 V CA 0.514 62.739 62.300 -0.125 0.000 1.454 44 V CB -0.919 30.840 31.823 -0.108 0.000 1.159 44 V HN 0.531 nan 8.190 nan 0.000 0.435 45 L N 0.708 121.829 121.223 -0.171 0.000 2.551 45 L HA 0.030 4.370 4.340 -0.000 0.000 0.228 45 L C 2.215 179.003 176.870 -0.138 0.000 1.153 45 L CA 1.462 56.193 54.840 -0.180 0.000 0.851 45 L CB -0.605 41.370 42.059 -0.141 0.000 0.959 45 L HN 0.232 nan 8.230 nan 0.000 0.451 46 K N 0.173 120.502 120.400 -0.118 0.000 2.103 46 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 46 K C 1.900 178.445 176.600 -0.093 0.000 1.048 46 K CA 1.684 57.912 56.287 -0.098 0.000 0.930 46 K CB -0.437 32.004 32.500 -0.098 0.000 0.716 46 K HN 0.473 nan 8.250 nan 0.000 0.444 47 L N 0.948 122.108 121.223 -0.106 0.000 2.129 47 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 47 L C 1.270 178.090 176.870 -0.083 0.000 1.087 47 L CA 0.739 55.524 54.840 -0.090 0.000 0.757 47 L CB -0.531 41.462 42.059 -0.110 0.000 0.896 47 L HN 0.204 nan 8.230 nan 0.000 0.434 48 Q N 0.954 120.694 119.800 -0.099 0.000 2.301 48 Q HA -0.032 4.308 4.340 -0.000 0.000 0.262 48 Q C 1.310 177.274 176.000 -0.060 0.000 1.168 48 Q CA 0.596 56.350 55.803 -0.082 0.000 0.908 48 Q CB 0.728 29.410 28.738 -0.094 0.000 1.348 48 Q HN 0.357 nan 8.270 nan 0.000 0.441 49 T N 1.549 116.075 114.554 -0.046 0.000 2.685 49 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 49 T C 0.592 175.272 174.700 -0.034 0.000 1.034 49 T CA 1.010 63.088 62.100 -0.036 0.000 1.149 49 T CB -0.125 68.728 68.868 -0.026 0.000 0.860 49 T HN 0.406 nan 8.240 nan 0.000 0.449 50 L N 4.354 125.557 121.223 -0.034 0.000 2.283 50 L HA 0.398 4.738 4.340 -0.000 0.000 0.287 50 L C -1.787 175.062 176.870 -0.035 0.000 1.073 50 L CA -2.082 52.740 54.840 -0.030 0.000 0.822 50 L CB 0.405 42.449 42.059 -0.025 0.000 1.186 50 L HN 0.195 nan 8.230 nan 0.000 0.436 51 P HA 0.222 nan 4.420 nan 0.000 0.274 51 P C 0.018 177.300 177.300 -0.031 0.000 1.246 51 P CA -0.574 62.504 63.100 -0.036 0.000 0.795 51 P CB 1.057 32.737 31.700 -0.033 0.000 1.006 52 R N 0.555 121.036 120.500 -0.032 0.000 2.915 52 R HA -0.031 4.309 4.340 -0.000 0.000 0.148 52 R C 1.458 177.745 176.300 -0.021 0.000 0.743 52 R CA 0.137 56.221 56.100 -0.027 0.000 1.502 52 R CB -1.180 29.103 30.300 -0.027 0.000 0.627 52 R HN 0.470 nan 8.270 nan 0.000 0.563 53 D N 0.506 120.895 120.400 -0.018 0.000 2.228 53 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 53 D C -0.200 176.091 176.300 -0.015 0.000 0.988 53 D CA 0.905 54.896 54.000 -0.015 0.000 0.864 53 D CB 0.037 40.829 40.800 -0.013 0.000 0.928 53 D HN 0.217 nan 8.370 nan 0.000 0.469 54 S N -0.116 115.574 115.700 -0.018 0.000 2.572 54 S HA 0.212 4.682 4.470 -0.000 0.000 0.279 54 S C 0.340 174.929 174.600 -0.018 0.000 1.341 54 S CA -0.417 57.772 58.200 -0.018 0.000 1.043 54 S CB 1.161 64.348 63.200 -0.021 0.000 0.887 54 S HN 0.418 nan 8.310 nan 0.000 0.516 55 S N 2.524 118.214 115.700 -0.015 0.000 2.587 55 S HA 0.137 4.607 4.470 -0.000 0.000 0.260 55 S C -2.030 172.559 174.600 -0.017 0.000 1.353 55 S CA -0.926 57.265 58.200 -0.014 0.000 0.995 55 S CB -0.506 62.687 63.200 -0.012 0.000 0.912 55 S HN 0.390 nan 8.310 nan 0.000 0.568 56 P HA -0.058 nan 4.420 nan 0.000 0.219 56 P C 1.197 178.486 177.300 -0.019 0.000 1.144 56 P CA 1.220 64.310 63.100 -0.018 0.000 0.806 56 P CB -0.210 31.482 31.700 -0.014 0.000 0.771 57 S N -1.000 114.690 115.700 -0.017 0.000 2.469 57 S HA -0.155 4.315 4.470 -0.000 0.000 0.238 57 S C 1.904 176.490 174.600 -0.023 0.000 0.998 57 S CA 0.666 58.856 58.200 -0.016 0.000 0.957 57 S CB -0.587 62.606 63.200 -0.012 0.000 0.764 57 S HN 0.238 nan 8.310 nan 0.000 0.514 58 R N 2.004 122.488 120.500 -0.026 0.000 2.105 58 R HA -0.119 4.221 4.340 -0.000 0.000 0.239 58 R C 0.990 177.264 176.300 -0.044 0.000 1.135 58 R CA 0.853 56.933 56.100 -0.033 0.000 0.967 58 R CB -0.334 29.946 30.300 -0.033 0.000 0.861 58 R HN 0.630 nan 8.270 nan 0.000 0.442 59 Q N 1.213 120.986 119.800 -0.044 0.000 2.269 59 Q HA -0.070 4.270 4.340 -0.000 0.000 0.300 59 Q C -0.448 175.510 176.000 -0.070 0.000 1.070 59 Q CA 0.351 56.121 55.803 -0.056 0.000 0.957 59 Q CB 0.747 29.458 28.738 -0.046 0.000 1.131 59 Q HN 0.249 nan 8.270 nan 0.000 0.377 60 R N 2.898 123.340 120.500 -0.098 0.000 1.866 60 R HA 0.283 4.623 4.340 -0.000 0.000 0.115 60 R C 0.329 176.497 176.300 -0.220 0.000 1.738 60 R CA 0.258 56.272 56.100 -0.144 0.000 1.723 60 R CB 0.067 30.277 30.300 -0.150 0.000 1.274 60 R HN 0.751 nan 8.270 nan 0.000 0.535 61 N N -1.039 117.462 118.700 -0.332 0.000 3.481 61 N HA 0.197 4.937 4.740 -0.000 0.000 0.239 61 N C -1.054 174.274 175.510 -0.303 0.000 1.127 61 N CA -0.583 52.191 53.050 -0.461 0.000 1.180 61 N CB 0.383 38.131 38.487 -1.231 0.000 1.225 61 N HN 0.051 nan 8.380 nan 0.000 0.857 62 R N 0.089 120.402 120.500 -0.312 0.000 1.094 62 R HA -0.143 4.197 4.340 -0.000 0.000 0.425 62 R C -0.799 175.468 176.300 -0.055 0.000 1.354 62 R CA -0.196 55.823 56.100 -0.134 0.000 1.170 62 R CB -1.754 28.490 30.300 -0.093 0.000 3.409 62 R HN 0.584 nan 8.270 nan 0.000 0.505 63 C N 2.390 121.702 119.300 0.020 0.000 2.689 63 C HA 0.283 4.743 4.460 -0.000 0.000 0.409 63 C C 2.175 177.196 174.990 0.052 0.000 1.293 63 C CA -0.020 59.044 59.018 0.076 0.000 2.136 63 C CB 0.648 28.444 27.740 0.092 0.000 2.719 63 C HN 0.857 nan 8.230 nan 0.000 0.644 64 R N 1.625 122.165 120.500 0.068 0.000 2.127 64 R HA 0.043 4.383 4.340 -0.000 0.000 0.217 64 R C 1.978 178.306 176.300 0.047 0.000 1.074 64 R CA 1.766 57.898 56.100 0.053 0.000 0.991 64 R CB -0.502 29.836 30.300 0.063 0.000 0.895 64 R HN 0.878 nan 8.270 nan 0.000 0.450 65 Q N -0.978 118.852 119.800 0.049 0.000 2.019 65 Q HA 0.026 4.366 4.340 -0.000 0.000 0.195 65 Q C 1.958 177.980 176.000 0.037 0.000 0.981 65 Q CA 2.351 58.177 55.803 0.038 0.000 0.832 65 Q CB -0.698 28.058 28.738 0.030 0.000 0.902 65 Q HN 0.227 nan 8.270 nan 0.000 0.461 66 T N -1.781 112.796 114.554 0.039 0.000 2.896 66 T HA 0.149 4.499 4.350 -0.000 0.000 0.263 66 T C 0.893 175.617 174.700 0.040 0.000 1.050 66 T CA 1.393 63.515 62.100 0.037 0.000 1.140 66 T CB -0.512 68.377 68.868 0.034 0.000 0.877 66 T HN 0.703 nan 8.240 nan 0.000 0.457 67 G N 1.482 110.307 108.800 0.042 0.000 2.142 67 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.225 67 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.225 67 G C 0.026 174.945 174.900 0.032 0.000 1.015 67 G CA 0.155 45.275 45.100 0.032 0.000 0.716 67 G HN 0.756 nan 8.290 nan 0.000 0.508 68 R N 0.805 121.335 120.500 0.051 0.000 2.254 68 R HA 0.459 4.799 4.340 -0.000 0.000 0.318 68 R C -0.991 175.355 176.300 0.077 0.000 1.031 68 R CA -1.382 54.759 56.100 0.067 0.000 0.905 68 R CB 1.118 31.466 30.300 0.080 0.000 1.050 68 R HN 0.109 nan 8.270 nan 0.000 0.456 69 P HA -0.100 nan 4.420 nan 0.000 0.234 69 P C 0.678 178.039 177.300 0.102 0.000 1.175 69 P CA 0.562 63.668 63.100 0.010 0.000 0.801 69 P CB 0.063 31.744 31.700 -0.031 0.000 0.891 70 H N 2.295 121.400 119.070 0.057 0.000 2.472 70 H HA -0.091 4.465 4.556 -0.000 0.000 0.295 70 H C 0.414 175.829 175.328 0.145 0.000 1.051 70 H CA 2.373 58.469 56.048 0.080 0.000 1.138 70 H CB -0.797 29.001 29.762 0.061 0.000 1.404 70 H HN 0.062 nan 8.280 nan 0.000 0.603 71 G N 0.465 109.599 108.800 0.557 0.000 2.866 71 G HA2 0.427 4.386 3.960 -0.000 0.000 0.318 71 G HA3 0.427 4.386 3.960 -0.000 0.000 0.318 71 G C -0.877 174.218 174.900 0.326 0.000 1.336 71 G CA -0.368 44.983 45.100 0.419 0.000 1.067 71 G HN 0.395 nan 8.290 nan 0.000 0.515 72 F N 1.972 121.980 119.950 0.097 0.000 2.509 72 F HA 0.797 5.324 4.527 -0.000 0.000 0.334 72 F C -0.968 174.881 175.800 0.080 0.000 1.060 72 F CA -2.798 55.250 58.000 0.080 0.000 0.997 72 F CB 1.548 40.587 39.000 0.064 0.000 1.271 72 F HN 0.210 nan 8.300 nan 0.000 0.488 73 L N 4.574 125.691 121.223 -0.175 0.000 2.384 73 L HA 0.426 4.766 4.340 -0.000 0.000 0.261 73 L C 1.030 177.798 176.870 -0.171 0.000 1.024 73 L CA -0.360 54.330 54.840 -0.251 0.000 0.899 73 L CB 0.913 42.996 42.059 0.039 0.000 1.243 73 L HN 0.894 nan 8.230 nan 0.000 0.449 74 R N 2.348 122.606 120.500 -0.403 0.000 2.191 74 R HA -0.300 4.040 4.340 -0.000 0.000 0.248 74 R C 1.505 177.794 176.300 -0.020 0.000 1.127 74 R CA 2.575 58.650 56.100 -0.042 0.000 0.943 74 R CB -0.197 30.065 30.300 -0.063 0.000 0.891 74 R HN 0.579 nan 8.270 nan 0.000 0.439 75 K N -0.547 119.768 120.400 -0.140 0.000 2.059 75 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 75 K C 1.934 178.348 176.600 -0.310 0.000 1.050 75 K CA 1.909 58.027 56.287 -0.281 0.000 0.927 75 K CB -0.255 31.962 32.500 -0.472 0.000 0.714 75 K HN 0.156 nan 8.250 nan 0.000 0.447 76 F N -1.066 118.890 119.950 0.011 0.000 2.656 76 F HA 0.220 4.747 4.527 0.000 0.000 0.291 76 F C 1.623 177.458 175.800 0.060 0.000 1.122 76 F CA 0.502 58.519 58.000 0.028 0.000 1.427 76 F CB 0.373 39.383 39.000 0.017 0.000 1.125 76 F HN 0.243 nan 8.300 nan 0.000 0.583 77 G N 1.140 110.093 108.800 0.256 0.000 2.168 77 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.263 77 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.263 77 G C 0.156 175.206 174.900 0.250 0.000 0.977 77 G CA 0.308 45.565 45.100 0.263 0.000 0.659 77 G HN 0.283 nan 8.290 nan 0.000 0.533 78 L N 0.579 121.948 121.223 0.243 0.000 2.334 78 L HA 0.653 4.993 4.340 -0.000 0.000 0.272 78 L C 0.889 177.865 176.870 0.176 0.000 1.020 78 L CA -0.965 53.977 54.840 0.170 0.000 0.812 78 L CB 1.779 43.896 42.059 0.096 0.000 1.264 78 L HN 0.103 nan 8.230 nan 0.000 0.439 79 S N 0.089 115.874 115.700 0.141 0.000 2.624 79 S HA 0.167 4.637 4.470 -0.000 0.000 0.263 79 S C 1.040 175.688 174.600 0.080 0.000 1.287 79 S CA -0.556 57.727 58.200 0.139 0.000 0.990 79 S CB 1.146 64.416 63.200 0.116 0.000 0.950 79 S HN 0.621 nan 8.310 nan 0.000 0.561 80 R N 0.625 121.166 120.500 0.069 0.000 2.127 80 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 80 R C 1.977 178.284 176.300 0.011 0.000 1.134 80 R CA 1.702 57.822 56.100 0.034 0.000 0.975 80 R CB -0.571 29.746 30.300 0.028 0.000 0.865 80 R HN 0.817 nan 8.270 nan 0.000 0.447 81 I N -1.931 118.643 120.570 0.007 0.000 2.406 81 I HA -0.069 4.101 4.170 -0.000 0.000 0.249 81 I C 1.423 177.537 176.117 -0.006 0.000 1.122 81 I CA 0.880 62.177 61.300 -0.005 0.000 1.431 81 I CB -0.215 37.779 38.000 -0.009 0.000 1.087 81 I HN -0.085 nan 8.210 nan 0.000 0.424 82 K N 1.749 122.150 120.400 0.002 0.000 2.116 82 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 82 K C 2.383 178.957 176.600 -0.043 0.000 1.052 82 K CA 1.676 57.957 56.287 -0.010 0.000 0.952 82 K CB -0.582 31.923 32.500 0.009 0.000 0.729 82 K HN 0.540 nan 8.250 nan 0.000 0.446 83 V N -0.130 119.756 119.914 -0.047 0.000 2.490 83 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 83 V C 2.142 178.170 176.094 -0.110 0.000 1.061 83 V CA 1.193 63.423 62.300 -0.116 0.000 1.064 83 V CB -0.450 31.327 31.823 -0.077 0.000 0.670 83 V HN 0.064 nan 8.190 nan 0.000 0.461 84 R N 0.895 121.361 120.500 -0.057 0.000 2.062 84 R HA 0.016 4.356 4.340 -0.000 0.000 0.229 84 R C 2.295 178.567 176.300 -0.046 0.000 1.128 84 R CA 1.733 57.806 56.100 -0.044 0.000 0.960 84 R CB -0.774 29.515 30.300 -0.019 0.000 0.855 84 R HN 0.696 nan 8.270 nan 0.000 0.432 85 E N 0.882 121.058 120.200 -0.040 0.000 2.110 85 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 85 E C 1.918 178.489 176.600 -0.049 0.000 0.988 85 E CA 1.278 57.658 56.400 -0.035 0.000 0.804 85 E CB -0.099 29.586 29.700 -0.025 0.000 0.745 85 E HN 0.315 nan 8.360 nan 0.000 0.458 86 A N 1.305 124.082 122.820 -0.071 0.000 1.968 86 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 86 A C 2.316 179.835 177.584 -0.109 0.000 1.169 86 A CA 1.308 53.289 52.037 -0.092 0.000 0.638 86 A CB -0.366 18.558 19.000 -0.127 0.000 0.812 86 A HN 0.275 nan 8.150 nan 0.000 0.446 87 A N 0.935 123.684 122.820 -0.118 0.000 1.841 87 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 87 A C 2.322 179.865 177.584 -0.068 0.000 1.195 87 A CA 2.009 53.980 52.037 -0.109 0.000 0.611 87 A CB -0.782 18.159 19.000 -0.100 0.000 0.835 87 A HN 0.763 nan 8.150 nan 0.000 0.443 88 M N -1.104 118.465 119.600 -0.051 0.000 2.149 88 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 88 M C 2.000 178.279 176.300 -0.035 0.000 1.064 88 M CA 2.192 57.471 55.300 -0.036 0.000 1.102 88 M CB -0.583 32.002 32.600 -0.025 0.000 1.369 88 M HN 0.226 nan 8.290 nan 0.000 0.408 89 R N 0.787 121.265 120.500 -0.038 0.000 2.148 89 R HA 0.016 4.356 4.340 -0.000 0.000 0.227 89 R C 1.543 177.823 176.300 -0.033 0.000 1.103 89 R CA 1.007 57.088 56.100 -0.032 0.000 0.983 89 R CB -0.394 29.886 30.300 -0.032 0.000 0.874 89 R HN 0.841 nan 8.270 nan 0.000 0.451 90 G N 1.415 110.189 108.800 -0.043 0.000 2.157 90 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.248 90 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.248 90 G C 0.658 175.535 174.900 -0.038 0.000 0.979 90 G CA 0.621 45.697 45.100 -0.039 0.000 0.650 90 G HN 0.630 nan 8.290 nan 0.000 0.529 91 E N -0.375 119.798 120.200 -0.045 0.000 2.268 91 E HA 0.049 4.399 4.350 -0.000 0.000 0.195 91 E C 0.945 177.517 176.600 -0.047 0.000 0.995 91 E CA 0.434 56.811 56.400 -0.039 0.000 0.836 91 E CB 0.108 29.785 29.700 -0.039 0.000 0.763 91 E HN 0.417 nan 8.360 nan 0.000 0.491 92 I N 4.277 124.797 120.570 -0.084 0.000 2.322 92 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 92 I C -2.018 174.081 176.117 -0.031 0.000 1.060 92 I CA -2.917 58.319 61.300 -0.107 0.000 1.309 92 I CB 0.180 38.009 38.000 -0.284 0.000 1.415 92 I HN 0.006 nan 8.210 nan 0.000 0.492 93 P HA 0.153 nan 4.420 nan 0.000 0.271 93 P C 0.820 178.164 177.300 0.073 0.000 1.216 93 P CA 0.344 63.470 63.100 0.044 0.000 0.776 93 P CB 1.231 32.962 31.700 0.051 0.000 0.881 94 G N 1.210 110.039 108.800 0.049 0.000 2.284 94 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.261 94 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.261 94 G C -0.065 174.872 174.900 0.061 0.000 0.997 94 G CA 0.322 45.455 45.100 0.055 0.000 0.621 94 G HN 0.631 nan 8.290 nan 0.000 0.534 95 L N 0.964 122.223 121.223 0.060 0.000 2.349 95 L HA 0.784 5.124 4.340 -0.000 0.000 0.275 95 L C 0.198 177.069 176.870 0.002 0.000 1.115 95 L CA -0.019 54.846 54.840 0.041 0.000 0.820 95 L CB 1.137 43.188 42.059 -0.013 0.000 1.135 95 L HN 0.323 nan 8.230 nan 0.000 0.445 96 K N 3.828 124.228 120.400 -0.000 0.000 2.527 96 K HA 0.323 4.643 4.320 -0.000 0.000 0.260 96 K C -1.254 175.330 176.600 -0.027 0.000 0.937 96 K CA -0.893 55.381 56.287 -0.021 0.000 0.826 96 K CB 1.534 34.021 32.500 -0.022 0.000 1.359 96 K HN 0.612 nan 8.250 nan 0.000 0.434 97 K N 2.351 122.723 120.400 -0.047 0.000 2.379 97 K HA 0.249 4.569 4.320 -0.000 0.000 0.284 97 K C -0.548 176.002 176.600 -0.084 0.000 1.044 97 K CA -0.173 56.081 56.287 -0.056 0.000 0.974 97 K CB 0.831 33.288 32.500 -0.072 0.000 0.962 97 K HN 0.650 nan 8.250 nan 0.000 0.474 98 A N 3.349 126.136 122.820 -0.055 0.000 2.462 98 A HA 0.215 4.535 4.320 -0.000 0.000 0.243 98 A C -0.130 177.350 177.584 -0.174 0.000 1.076 98 A CA -0.165 51.834 52.037 -0.063 0.000 0.773 98 A CB 0.233 19.239 19.000 0.009 0.000 1.010 98 A HN 0.848 nan 8.150 nan 0.000 0.493 99 S N 0.966 116.527 115.700 -0.231 0.000 2.689 99 S HA 0.844 5.314 4.470 -0.000 0.000 0.306 99 S C -0.473 173.971 174.600 -0.261 0.000 1.104 99 S CA -0.632 57.263 58.200 -0.509 0.000 0.973 99 S CB 0.888 63.803 63.200 -0.476 0.000 1.121 99 S HN 1.157 nan 8.310 nan 0.000 0.523 100 W N 0.000 121.300 121.300 0.001 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.345 57.345 0.001 0.000 1.226 100 W CB 0.000 29.460 29.460 0.000 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535