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 2zp4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTNDN DATA SEQUENCE cYKQAKKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDK KNc 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.690 177.584 0.176 0.000 1.274 1 A CA 0.000 52.062 52.037 0.042 0.000 0.836 1 A CB 0.000 19.031 19.000 0.051 0.000 0.831 2 L N -0.061 121.342 121.223 0.300 0.000 2.081 2 L HA -0.115 4.231 4.340 0.010 0.000 0.212 2 L C 1.896 178.945 176.870 0.298 0.000 1.080 2 L CA 3.278 58.333 54.840 0.357 0.000 0.754 2 L CB -0.648 41.607 42.059 0.326 0.000 0.893 2 L HN 0.928 nan 8.230 nan 0.000 0.433 3 W N 0.100 121.460 121.300 0.099 0.000 2.338 3 W HA -0.254 4.408 4.660 0.003 0.000 0.304 3 W C 2.446 179.019 176.519 0.091 0.000 1.212 3 W CA 1.930 59.322 57.345 0.079 0.000 1.264 3 W CB -0.177 29.309 29.460 0.044 0.000 1.142 3 W HN 0.216 nan 8.180 nan 0.000 0.512 4 Q N -1.019 118.784 119.800 0.006 0.000 2.083 4 Q HA -0.136 4.210 4.340 0.010 0.000 0.198 4 Q C 2.183 178.095 176.000 -0.147 0.000 0.969 4 Q CA 1.629 57.305 55.803 -0.212 0.000 0.838 4 Q CB -1.031 27.422 28.738 -0.475 0.000 0.900 4 Q HN 0.246 nan 8.270 nan 0.000 0.436 5 F N 1.695 121.572 119.950 -0.121 0.000 2.126 5 F HA -0.218 4.314 4.527 0.007 0.000 0.299 5 F C 1.886 177.627 175.800 -0.098 0.000 1.096 5 F CA 1.591 59.554 58.000 -0.063 0.000 1.255 5 F CB -0.795 38.255 39.000 0.083 0.000 0.997 5 F HN 0.152 nan 8.300 nan 0.000 0.479 6 N N 0.161 118.900 118.700 0.065 0.000 2.069 6 N HA -0.128 4.618 4.740 0.010 0.000 0.191 6 N C 2.135 177.600 175.510 -0.074 0.000 1.031 6 N CA 2.039 55.062 53.050 -0.046 0.000 0.852 6 N CB -0.932 37.527 38.487 -0.046 0.000 1.018 6 N HN 0.298 nan 8.380 nan 0.000 0.423 7 G N 0.096 108.796 108.800 -0.167 0.000 2.422 7 G HA2 -0.214 3.752 3.960 0.010 0.000 0.218 7 G HA3 -0.214 3.752 3.960 0.010 0.000 0.218 7 G C 1.551 176.462 174.900 0.017 0.000 1.146 7 G CA 0.750 45.789 45.100 -0.101 0.000 0.769 7 G HN 0.302 nan 8.290 nan 0.000 0.547 8 M N -0.049 119.510 119.600 -0.070 0.000 2.117 8 M HA 0.022 4.508 4.480 0.010 0.000 0.262 8 M C 2.576 178.870 176.300 -0.010 0.000 1.065 8 M CA 1.250 56.505 55.300 -0.076 0.000 1.114 8 M CB -0.348 32.136 32.600 -0.194 0.000 1.361 8 M HN 0.214 nan 8.290 nan 0.000 0.408 9 I N -0.104 120.468 120.570 0.003 0.000 2.226 9 I HA -0.297 3.878 4.170 0.010 0.000 0.245 9 I C 2.256 178.387 176.117 0.023 0.000 1.100 9 I CA 1.310 62.600 61.300 -0.018 0.000 1.374 9 I CB -0.453 37.517 38.000 -0.050 0.000 1.057 9 I HN 0.267 nan 8.210 nan 0.000 0.413 10 K N -0.061 120.357 120.400 0.030 0.000 2.211 10 K HA -0.181 4.145 4.320 0.010 0.000 0.203 10 K C 2.278 178.899 176.600 0.035 0.000 1.050 10 K CA 1.244 57.554 56.287 0.038 0.000 0.945 10 K CB -0.394 32.120 32.500 0.024 0.000 0.732 10 K HN 0.431 nan 8.250 nan 0.000 0.451 11 c N 1.762 120.385 118.600 0.039 0.000 2.429 11 c HA -0.080 4.495 4.570 0.010 0.000 0.277 11 c C 2.191 176.299 174.090 0.030 0.000 1.262 11 c CA 1.006 57.363 56.329 0.046 0.000 1.733 11 c CB -0.348 42.210 42.510 0.081 0.000 2.010 11 c HN 0.320 nan 8.230 nan 0.000 0.483 12 K N 0.290 120.702 120.400 0.019 0.000 2.314 12 K HA 0.287 4.613 4.320 0.010 0.000 0.198 12 K C 0.521 177.139 176.600 0.030 0.000 1.045 12 K CA 0.848 57.143 56.287 0.013 0.000 0.988 12 K CB 0.063 32.557 32.500 -0.010 0.000 0.783 12 K HN 0.534 nan 8.250 nan 0.000 0.484 13 I N 1.948 122.544 120.570 0.044 0.000 2.782 13 I HA 0.147 4.322 4.170 0.010 0.000 0.279 13 I C -2.116 174.034 176.117 0.055 0.000 1.247 13 I CA -1.720 59.618 61.300 0.065 0.000 1.062 13 I CB 1.864 39.938 38.000 0.123 0.000 1.421 13 I HN -0.238 nan 8.210 nan 0.000 0.558 14 P HA -0.177 nan 4.420 nan 0.000 0.218 14 P C 1.410 178.721 177.300 0.020 0.000 1.146 14 P CA 1.257 64.372 63.100 0.026 0.000 0.813 14 P CB 0.169 31.880 31.700 0.019 0.000 0.778 15 S N -3.073 112.635 115.700 0.015 0.000 2.593 15 S HA 0.130 4.605 4.470 0.010 0.000 0.217 15 S C 0.937 175.529 174.600 -0.014 0.000 0.966 15 S CA -0.289 57.909 58.200 -0.004 0.000 0.914 15 S CB -0.547 62.644 63.200 -0.016 0.000 0.776 15 S HN 0.030 nan 8.310 nan 0.000 0.523 16 S N 1.056 116.765 115.700 0.014 0.000 2.651 16 S HA 0.459 4.935 4.470 0.010 0.000 0.291 16 S C -0.828 173.788 174.600 0.028 0.000 1.141 16 S CA -0.549 57.658 58.200 0.012 0.000 1.027 16 S CB 1.028 64.292 63.200 0.108 0.000 1.043 16 S HN 0.215 nan 8.310 nan 0.000 0.530 17 E N 3.123 123.325 120.200 0.004 0.000 2.376 17 E HA 0.284 4.640 4.350 0.010 0.000 0.236 17 E C -2.007 174.620 176.600 0.044 0.000 0.962 17 E CA -2.171 54.241 56.400 0.019 0.000 0.768 17 E CB 1.317 31.015 29.700 -0.002 0.000 1.236 17 E HN 0.398 nan 8.360 nan 0.000 0.431 18 P HA -0.197 nan 4.420 nan 0.000 0.218 18 P C 1.291 178.679 177.300 0.145 0.000 1.154 18 P CA 1.145 64.397 63.100 0.253 0.000 0.872 18 P CB 0.262 32.052 31.700 0.150 0.000 0.790 19 L N -2.433 118.832 121.223 0.070 0.000 2.450 19 L HA -0.115 4.231 4.340 0.010 0.000 0.224 19 L C 2.116 179.010 176.870 0.041 0.000 1.149 19 L CA 0.910 55.783 54.840 0.055 0.000 0.816 19 L CB -0.500 41.594 42.059 0.059 0.000 0.932 19 L HN 0.058 nan 8.230 nan 0.000 0.449 20 L N -1.701 119.533 121.223 0.018 0.000 2.435 20 L HA 0.059 4.405 4.340 0.010 0.000 0.195 20 L C 1.926 178.764 176.870 -0.054 0.000 1.072 20 L CA 0.176 55.011 54.840 -0.009 0.000 0.833 20 L CB -0.282 41.765 42.059 -0.020 0.000 1.081 20 L HN 0.062 nan 8.230 nan 0.000 0.485 21 D N 0.521 120.830 120.400 -0.152 0.000 2.144 21 D HA -0.115 4.531 4.640 0.010 0.000 0.200 21 D C 1.316 177.316 176.300 -0.500 0.000 0.978 21 D CA 1.608 55.373 54.000 -0.390 0.000 0.833 21 D CB 0.082 40.432 40.800 -0.749 0.000 0.961 21 D HN 0.227 nan 8.370 nan 0.000 0.470 22 F N 0.027 119.957 119.950 -0.033 0.000 2.684 22 F HA 0.225 4.756 4.527 0.006 0.000 0.298 22 F C 0.519 176.276 175.800 -0.072 0.000 1.120 22 F CA -0.726 57.189 58.000 -0.142 0.000 1.332 22 F CB -0.115 38.704 39.000 -0.303 0.000 0.986 22 F HN -0.267 nan 8.300 nan 0.000 0.524 23 N N 0.930 119.684 118.700 0.090 0.000 2.361 23 N HA 0.213 4.959 4.740 0.010 0.000 0.302 23 N C -0.182 175.381 175.510 0.089 0.000 1.074 23 N CA -0.398 52.703 53.050 0.085 0.000 0.850 23 N CB 0.696 39.218 38.487 0.059 0.000 1.228 23 N HN 0.197 nan 8.380 nan 0.000 0.491 24 N N 1.843 120.592 118.700 0.081 0.000 2.681 24 N HA -0.294 4.452 4.740 0.010 0.000 0.259 24 N C -1.793 173.771 175.510 0.091 0.000 1.066 24 N CA 0.316 53.401 53.050 0.057 0.000 0.717 24 N CB -0.779 37.724 38.487 0.027 0.000 0.885 24 N HN 0.513 nan 8.380 nan 0.000 0.547 25 Y N 0.902 121.184 120.300 -0.031 0.000 2.421 25 Y HA 0.511 5.065 4.550 0.007 0.000 0.339 25 Y C 0.657 176.530 175.900 -0.047 0.000 0.996 25 Y CA 0.911 58.976 58.100 -0.059 0.000 1.046 25 Y CB 1.462 39.863 38.460 -0.099 0.000 1.226 25 Y HN 0.429 nan 8.280 nan 0.000 0.445 26 G N 2.715 111.316 108.800 -0.331 0.000 2.578 26 G HA2 -0.318 3.647 3.960 0.010 0.000 0.275 26 G HA3 -0.318 3.647 3.960 0.010 0.000 0.275 26 G C 0.633 175.483 174.900 -0.083 0.000 1.271 26 G CA 0.041 45.021 45.100 -0.199 0.000 0.941 26 G HN 0.961 nan 8.290 nan 0.000 0.564 27 c N -1.203 117.382 118.600 -0.026 0.000 2.735 27 c HA 0.417 4.993 4.570 0.010 0.000 0.271 27 c C 1.933 175.851 174.090 -0.287 0.000 1.281 27 c CA 1.264 57.509 56.329 -0.140 0.000 1.719 27 c CB -1.055 41.366 42.510 -0.149 0.000 2.024 27 c HN 0.500 nan 8.230 nan 0.000 0.566 28 Y N -1.356 118.967 120.300 0.039 0.000 2.467 28 Y HA 0.242 4.799 4.550 0.011 0.000 0.259 28 Y C 1.444 177.396 175.900 0.087 0.000 1.084 28 Y CA -0.341 57.795 58.100 0.061 0.000 1.275 28 Y CB -0.257 38.241 38.460 0.064 0.000 1.208 28 Y HN 0.074 nan 8.280 nan 0.000 0.511 29 c N 2.545 121.287 118.600 0.237 0.000 2.492 29 c HA 0.641 5.217 4.570 0.010 0.000 0.362 29 c C 1.087 175.260 174.090 0.139 0.000 1.207 29 c CA 0.304 56.746 56.329 0.188 0.000 1.626 29 c CB -1.555 41.055 42.510 0.167 0.000 2.239 29 c HN 0.728 nan 8.230 nan 0.000 0.547 30 G N 2.727 111.604 108.800 0.128 0.000 2.347 30 G HA2 0.228 4.194 3.960 0.010 0.000 0.341 30 G HA3 0.228 4.194 3.960 0.010 0.000 0.341 30 G C -1.170 173.771 174.900 0.068 0.000 1.287 30 G CA -1.081 44.070 45.100 0.085 0.000 0.984 30 G HN 0.627 nan 8.290 nan 0.000 0.526 31 L N 1.663 122.897 121.223 0.018 0.000 2.559 31 L HA 0.497 4.843 4.340 0.010 0.000 0.274 31 L C 1.399 178.269 176.870 -0.001 0.000 1.205 31 L CA 2.772 57.600 54.840 -0.020 0.000 0.907 31 L CB -0.002 42.011 42.059 -0.076 0.000 1.153 31 L HN 2.769 nan 8.230 nan 0.000 0.490 32 G N 2.817 111.637 108.800 0.034 0.000 2.681 32 G HA2 0.401 4.367 3.960 0.010 0.000 0.220 32 G HA3 0.401 4.367 3.960 0.010 0.000 0.220 32 G C -0.099 174.785 174.900 -0.027 0.000 1.353 32 G CA -0.357 44.753 45.100 0.017 0.000 0.872 32 G HN 2.105 nan 8.290 nan 0.000 0.557 33 G N -2.244 106.469 108.800 -0.146 0.000 2.351 33 G HA2 0.715 4.680 3.960 0.010 0.000 0.296 33 G HA3 0.715 4.680 3.960 0.010 0.000 0.296 33 G C -0.507 174.061 174.900 -0.554 0.000 1.685 33 G CA 1.025 45.822 45.100 -0.506 0.000 0.936 33 G HN 2.887 nan 8.290 nan 0.000 0.714 34 S N -0.151 115.040 115.700 -0.848 0.000 2.615 34 S HA 1.026 5.501 4.470 0.010 0.000 0.268 34 S C 0.518 174.987 174.600 -0.219 0.000 1.146 34 S CA 0.428 58.431 58.200 -0.328 0.000 0.818 34 S CB 1.267 64.380 63.200 -0.144 0.000 1.111 34 S HN 3.067 nan 8.310 nan 0.000 0.465 35 G N 0.549 109.371 108.800 0.037 0.000 2.632 35 G HA2 0.058 4.024 3.960 0.010 0.000 0.224 35 G HA3 0.058 4.024 3.960 0.010 0.000 0.224 35 G C -0.400 174.629 174.900 0.214 0.000 1.341 35 G CA -0.280 44.867 45.100 0.077 0.000 0.880 35 G HN 1.620 nan 8.290 nan 0.000 0.566 36 T N 3.393 118.031 114.554 0.140 0.000 2.767 36 T HA 0.588 4.944 4.350 0.010 0.000 0.288 36 T C -2.176 172.616 174.700 0.153 0.000 0.963 36 T CA -0.452 61.725 62.100 0.130 0.000 1.019 36 T CB 1.596 70.496 68.868 0.053 0.000 0.923 36 T HN 0.524 nan 8.240 nan 0.000 0.468 37 P HA 0.007 nan 4.420 nan 0.000 0.264 37 P C 1.166 178.482 177.300 0.026 0.000 1.183 37 P CA -0.238 62.932 63.100 0.117 0.000 0.763 37 P CB 0.446 32.141 31.700 -0.009 0.000 0.807 38 V N -0.569 119.315 119.914 -0.049 0.000 2.951 38 V HA 0.044 4.169 4.120 0.010 0.000 0.255 38 V C 0.435 176.497 176.094 -0.053 0.000 1.088 38 V CA 1.453 63.635 62.300 -0.196 0.000 1.109 38 V CB -1.014 30.409 31.823 -0.666 0.000 0.724 38 V HN 0.601 nan 8.190 nan 0.000 0.471 39 D N -2.638 117.794 120.400 0.055 0.000 2.768 39 D HA 0.202 4.848 4.640 0.010 0.000 0.327 39 D C 0.147 176.516 176.300 0.114 0.000 1.302 39 D CA -0.235 53.851 54.000 0.144 0.000 0.897 39 D CB 0.171 41.139 40.800 0.281 0.000 1.420 39 D HN -0.126 nan 8.370 nan 0.000 0.494 40 D N -0.526 119.935 120.400 0.102 0.000 2.144 40 D HA -0.093 4.553 4.640 0.010 0.000 0.199 40 D C 1.854 178.206 176.300 0.086 0.000 0.984 40 D CA 0.787 54.834 54.000 0.077 0.000 0.834 40 D CB 0.066 40.906 40.800 0.068 0.000 0.955 40 D HN 0.240 nan 8.370 nan 0.000 0.465 41 L N 1.372 122.651 121.223 0.093 0.000 2.046 41 L HA -0.142 4.204 4.340 0.010 0.000 0.208 41 L C 1.670 178.569 176.870 0.048 0.000 1.077 41 L CA 1.824 56.675 54.840 0.019 0.000 0.747 41 L CB -0.706 41.260 42.059 -0.155 0.000 0.896 41 L HN -0.197 nan 8.230 nan 0.000 0.432 42 D N -0.570 119.925 120.400 0.160 0.000 2.144 42 D HA -0.236 4.410 4.640 0.010 0.000 0.199 42 D C 2.397 178.756 176.300 0.098 0.000 0.984 42 D CA 1.079 55.197 54.000 0.196 0.000 0.834 42 D CB -0.014 40.908 40.800 0.204 0.000 0.955 42 D HN 0.323 nan 8.370 nan 0.000 0.465 43 R N -0.653 119.874 120.500 0.045 0.000 2.115 43 R HA -0.057 4.289 4.340 0.010 0.000 0.230 43 R C 2.244 178.543 176.300 -0.001 0.000 1.111 43 R CA 1.158 57.237 56.100 -0.034 0.000 0.976 43 R CB -0.384 29.905 30.300 -0.017 0.000 0.870 43 R HN 0.226 nan 8.270 nan 0.000 0.445 44 c N -0.414 118.242 118.600 0.093 0.000 2.429 44 c HA -0.132 4.444 4.570 0.010 0.000 0.277 44 c C 2.822 177.038 174.090 0.211 0.000 1.262 44 c CA 0.525 56.956 56.329 0.171 0.000 1.733 44 c CB -0.898 41.841 42.510 0.381 0.000 2.010 44 c HN 0.680 nan 8.230 nan 0.000 0.483 45 c N -0.235 118.519 118.600 0.257 0.000 2.440 45 c HA -0.137 4.439 4.570 0.010 0.000 0.278 45 c C 2.764 176.925 174.090 0.119 0.000 1.295 45 c CA 1.119 57.605 56.329 0.262 0.000 1.738 45 c CB -1.567 41.104 42.510 0.268 0.000 1.987 45 c HN 0.698 nan 8.230 nan 0.000 0.492 46 Q N 0.703 120.464 119.800 -0.065 0.000 2.050 46 Q HA -0.201 4.144 4.340 0.010 0.000 0.202 46 Q C 2.038 177.948 176.000 -0.149 0.000 0.980 46 Q CA 2.211 57.800 55.803 -0.356 0.000 0.840 46 Q CB -0.219 28.010 28.738 -0.849 0.000 0.898 46 Q HN 0.616 nan 8.270 nan 0.000 0.424 47 T N 1.379 115.872 114.554 -0.101 0.000 2.684 47 T HA -0.175 4.181 4.350 0.010 0.000 0.267 47 T C 1.585 176.251 174.700 -0.057 0.000 1.036 47 T CA 1.381 63.441 62.100 -0.067 0.000 1.148 47 T CB -0.452 68.380 68.868 -0.059 0.000 0.863 47 T HN 0.443 nan 8.240 nan 0.000 0.436 48 N N 0.871 119.534 118.700 -0.061 0.000 2.166 48 N HA -0.160 4.586 4.740 0.010 0.000 0.186 48 N C 1.200 176.589 175.510 -0.201 0.000 1.019 48 N CA 1.382 54.346 53.050 -0.144 0.000 0.856 48 N CB -0.135 38.285 38.487 -0.112 0.000 0.993 48 N HN 0.251 nan 8.380 nan 0.000 0.426 49 D N 0.781 121.136 120.400 -0.075 0.000 2.097 49 D HA -0.088 4.558 4.640 0.010 0.000 0.195 49 D C 1.536 177.885 176.300 0.082 0.000 0.989 49 D CA 0.894 54.901 54.000 0.011 0.000 0.827 49 D CB -0.502 40.401 40.800 0.171 0.000 0.966 49 D HN 0.294 nan 8.370 nan 0.000 0.456 50 N N -0.133 118.604 118.700 0.062 0.000 2.309 50 N HA -0.110 4.636 4.740 0.010 0.000 0.182 50 N C 1.825 177.411 175.510 0.127 0.000 1.018 50 N CA 0.295 53.395 53.050 0.085 0.000 0.876 50 N CB -0.554 37.956 38.487 0.039 0.000 0.972 50 N HN 0.229 nan 8.380 nan 0.000 0.434 51 c N 0.323 118.993 118.600 0.117 0.000 2.446 51 c HA -0.068 4.508 4.570 0.010 0.000 0.277 51 c C 2.382 176.705 174.090 0.389 0.000 1.275 51 c CA 0.259 56.705 56.329 0.195 0.000 1.727 51 c CB -1.271 41.264 42.510 0.042 0.000 2.010 51 c HN 0.342 nan 8.230 nan 0.000 0.486 52 Y N 1.548 121.898 120.300 0.083 0.000 2.224 52 Y HA -0.080 4.472 4.550 0.004 0.000 0.289 52 Y C 2.488 178.428 175.900 0.068 0.000 1.146 52 Y CA 1.396 59.531 58.100 0.058 0.000 1.182 52 Y CB -0.736 37.729 38.460 0.008 0.000 0.983 52 Y HN 0.421 nan 8.280 nan 0.000 0.524 53 K N -0.499 120.051 120.400 0.250 0.000 2.057 53 K HA -0.248 4.078 4.320 0.010 0.000 0.207 53 K C 2.122 178.777 176.600 0.092 0.000 1.049 53 K CA 1.583 57.960 56.287 0.150 0.000 0.931 53 K CB -0.180 32.400 32.500 0.133 0.000 0.714 53 K HN 0.144 nan 8.250 nan 0.000 0.440 54 Q N 0.978 120.849 119.800 0.119 0.000 2.119 54 Q HA -0.073 4.272 4.340 0.010 0.000 0.201 54 Q C 1.825 177.740 176.000 -0.141 0.000 0.972 54 Q CA 1.723 57.548 55.803 0.037 0.000 0.847 54 Q CB -0.234 28.595 28.738 0.152 0.000 0.903 54 Q HN 0.300 nan 8.270 nan 0.000 0.433 55 A N 0.808 123.591 122.820 -0.062 0.000 1.883 55 A HA -0.226 4.100 4.320 0.010 0.000 0.217 55 A C 1.924 179.392 177.584 -0.192 0.000 1.186 55 A CA 1.837 53.719 52.037 -0.258 0.000 0.624 55 A CB -0.529 18.503 19.000 0.054 0.000 0.822 55 A HN 0.428 nan 8.150 nan 0.000 0.444 56 K N -0.332 120.019 120.400 -0.083 0.000 2.281 56 K HA -0.122 4.204 4.320 0.010 0.000 0.203 56 K C 1.560 178.117 176.600 -0.071 0.000 1.046 56 K CA 1.144 57.394 56.287 -0.061 0.000 0.938 56 K CB -0.058 32.438 32.500 -0.006 0.000 0.737 56 K HN 0.285 nan 8.250 nan 0.000 0.458 57 K N 0.767 121.110 120.400 -0.094 0.000 2.296 57 K HA 0.055 4.381 4.320 0.010 0.000 0.200 57 K C 0.889 177.415 176.600 -0.122 0.000 1.048 57 K CA 0.387 56.621 56.287 -0.089 0.000 0.966 57 K CB -0.103 32.349 32.500 -0.080 0.000 0.754 57 K HN 0.173 nan 8.250 nan 0.000 0.466 58 L N 2.585 123.694 121.223 -0.191 0.000 2.453 58 L HA -0.009 4.337 4.340 0.010 0.000 0.272 58 L C 1.211 178.005 176.870 -0.126 0.000 1.182 58 L CA -0.236 54.485 54.840 -0.198 0.000 0.858 58 L CB 0.346 42.217 42.059 -0.314 0.000 1.120 58 L HN 0.042 nan 8.230 nan 0.000 0.474 59 D N 0.964 121.305 120.400 -0.097 0.000 2.182 59 D HA -0.132 4.514 4.640 0.010 0.000 0.201 59 D C 1.957 178.220 176.300 -0.062 0.000 0.986 59 D CA 1.396 55.356 54.000 -0.066 0.000 0.847 59 D CB 0.178 40.947 40.800 -0.052 0.000 0.942 59 D HN 0.604 nan 8.370 nan 0.000 0.467 60 S N 0.167 115.822 115.700 -0.074 0.000 2.382 60 S HA -0.140 4.336 4.470 0.010 0.000 0.228 60 S C 2.250 176.817 174.600 -0.055 0.000 1.027 60 S CA 0.677 58.842 58.200 -0.059 0.000 0.991 60 S CB -0.291 62.871 63.200 -0.062 0.000 0.823 60 S HN 0.387 nan 8.310 nan 0.000 0.469 61 c N 1.570 120.124 118.600 -0.077 0.000 2.485 61 c HA 0.156 4.732 4.570 0.010 0.000 0.277 61 c C 2.396 176.457 174.090 -0.048 0.000 1.376 61 c CA -0.086 56.203 56.329 -0.067 0.000 1.759 61 c CB -0.823 41.629 42.510 -0.096 0.000 1.970 61 c HN 0.569 nan 8.230 nan 0.000 0.509 62 K N 0.808 121.179 120.400 -0.047 0.000 2.209 62 K HA -0.078 4.248 4.320 0.010 0.000 0.204 62 K C 1.632 178.220 176.600 -0.021 0.000 1.048 62 K CA 1.014 57.282 56.287 -0.031 0.000 0.940 62 K CB -0.115 32.367 32.500 -0.031 0.000 0.729 62 K HN 0.368 nan 8.250 nan 0.000 0.451 63 V N 1.630 121.531 119.914 -0.022 0.000 3.041 63 V HA -0.043 4.083 4.120 0.010 0.000 0.260 63 V C 1.038 177.127 176.094 -0.009 0.000 1.105 63 V CA 0.653 62.944 62.300 -0.014 0.000 1.125 63 V CB -0.393 31.421 31.823 -0.014 0.000 0.730 63 V HN 0.193 nan 8.190 nan 0.000 0.479 64 L N 0.332 121.548 121.223 -0.011 0.000 2.331 64 L HA 0.236 4.582 4.340 0.010 0.000 0.278 64 L C 0.278 177.147 176.870 -0.000 0.000 1.106 64 L CA -0.160 54.676 54.840 -0.005 0.000 0.824 64 L CB 1.397 43.452 42.059 -0.008 0.000 1.142 64 L HN -0.058 nan 8.230 nan 0.000 0.443 65 V N 2.643 122.560 119.914 0.005 0.000 2.443 65 V HA 0.201 4.327 4.120 0.010 0.000 0.326 65 V C -0.330 175.774 176.094 0.016 0.000 1.580 65 V CA 0.218 62.524 62.300 0.010 0.000 1.629 65 V CB -1.199 30.630 31.823 0.010 0.000 1.471 65 V HN 0.735 nan 8.190 nan 0.000 0.532 66 D N 0.876 121.285 120.400 0.015 0.000 2.663 66 D HA 0.277 4.923 4.640 0.010 0.000 0.233 66 D C -1.007 175.300 176.300 0.012 0.000 1.240 66 D CA -0.506 53.506 54.000 0.021 0.000 0.774 66 D CB 2.481 43.291 40.800 0.016 0.000 1.443 66 D HN 0.464 nan 8.370 nan 0.000 0.441 67 N N -1.076 117.642 118.700 0.030 0.000 2.404 67 N HA 0.462 5.208 4.740 0.010 0.000 0.297 67 N C -2.475 172.964 175.510 -0.119 0.000 1.163 67 N CA -1.493 51.557 53.050 -0.001 0.000 0.864 67 N CB 1.140 39.710 38.487 0.138 0.000 1.247 67 N HN -0.123 nan 8.380 nan 0.000 0.510 68 P HA -0.182 nan 4.420 nan 0.000 0.218 68 P C 0.159 177.190 177.300 -0.449 0.000 1.147 68 P CA 1.485 64.204 63.100 -0.636 0.000 0.827 68 P CB -0.134 30.799 31.700 -1.279 0.000 0.778 69 Y N -2.727 117.616 120.300 0.071 0.000 2.519 69 Y HA 0.081 4.647 4.550 0.026 0.000 0.287 69 Y C 2.326 178.298 175.900 0.119 0.000 1.128 69 Y CA 1.045 59.244 58.100 0.165 0.000 1.282 69 Y CB -0.868 37.703 38.460 0.185 0.000 1.027 69 Y HN -0.029 nan 8.280 nan 0.000 0.551 70 T N -1.247 113.412 114.554 0.174 0.000 3.004 70 T HA 0.081 4.437 4.350 0.010 0.000 0.266 70 T C 0.222 174.956 174.700 0.057 0.000 0.986 70 T CA -0.232 61.940 62.100 0.120 0.000 0.902 70 T CB -0.384 68.552 68.868 0.113 0.000 1.118 70 T HN 0.014 nan 8.240 nan 0.000 0.522 71 N N 3.361 122.076 118.700 0.026 0.000 2.399 71 N HA 0.088 4.834 4.740 0.010 0.000 0.259 71 N C -0.726 174.796 175.510 0.020 0.000 1.160 71 N CA 0.073 53.134 53.050 0.018 0.000 0.946 71 N CB -0.012 38.473 38.487 -0.003 0.000 1.156 71 N HN 0.331 nan 8.380 nan 0.000 0.489 72 N N 3.057 121.762 118.700 0.010 0.000 2.497 72 N HA 0.057 4.803 4.740 0.010 0.000 0.268 72 N C -0.484 175.052 175.510 0.044 0.000 1.171 72 N CA 0.301 53.333 53.050 -0.031 0.000 0.948 72 N CB 0.553 39.041 38.487 0.001 0.000 1.069 72 N HN 0.525 nan 8.380 nan 0.000 0.460 73 Y N -1.685 118.688 120.300 0.123 0.000 2.665 73 Y HA 0.651 5.208 4.550 0.012 0.000 0.336 73 Y C -0.459 175.549 175.900 0.181 0.000 1.085 73 Y CA -1.393 56.770 58.100 0.105 0.000 1.096 73 Y CB 0.646 39.136 38.460 0.051 0.000 1.301 73 Y HN 0.169 nan 8.280 nan 0.000 0.493 74 S N 1.234 117.212 115.700 0.464 0.000 2.501 74 S HA 0.713 5.189 4.470 0.010 0.000 0.301 74 S C -1.601 173.267 174.600 0.447 0.000 1.096 74 S CA -0.628 57.791 58.200 0.365 0.000 1.063 74 S CB 0.862 64.174 63.200 0.185 0.000 1.042 74 S HN 0.794 nan 8.310 nan 0.000 0.494 75 Y N -0.668 119.745 120.300 0.189 0.000 2.713 75 Y HA 0.762 5.318 4.550 0.009 0.000 0.335 75 Y C -0.999 174.945 175.900 0.073 0.000 1.222 75 Y CA -1.286 56.886 58.100 0.119 0.000 1.061 75 Y CB 0.521 39.071 38.460 0.150 0.000 1.314 75 Y HN 0.616 nan 8.280 nan 0.000 0.453 76 S N 0.702 116.286 115.700 -0.192 0.000 2.570 76 S HA 0.703 5.179 4.470 0.010 0.000 0.286 76 S C -1.549 173.003 174.600 -0.078 0.000 1.099 76 S CA -0.637 57.386 58.200 -0.295 0.000 0.913 76 S CB 1.474 64.604 63.200 -0.118 0.000 1.085 76 S HN 1.402 nan 8.310 nan 0.000 0.480 77 c N 2.149 120.690 118.600 -0.097 0.000 2.345 77 c HA 0.874 5.450 4.570 0.010 0.000 0.323 77 c C -0.267 173.820 174.090 -0.006 0.000 1.276 77 c CA 0.057 56.403 56.329 0.028 0.000 1.543 77 c CB 0.327 42.876 42.510 0.064 0.000 2.211 77 c HN 0.989 nan 8.230 nan 0.000 0.493 78 S N 5.435 121.141 115.700 0.009 0.000 2.668 78 S HA 0.450 4.926 4.470 0.010 0.000 0.277 78 S C -0.348 174.256 174.600 0.007 0.000 1.170 78 S CA -0.346 57.854 58.200 0.001 0.000 0.994 78 S CB 0.328 63.526 63.200 -0.004 0.000 1.051 78 S HN 0.987 nan 8.310 nan 0.000 0.484 79 N N 3.224 121.928 118.700 0.006 0.000 2.721 79 N HA -0.197 4.548 4.740 0.010 0.000 0.249 79 N C -0.243 175.272 175.510 0.010 0.000 1.072 79 N CA 1.313 54.366 53.050 0.006 0.000 0.710 79 N CB -1.796 36.694 38.487 0.004 0.000 0.993 79 N HN 0.950 nan 8.380 nan 0.000 0.547 80 N N -1.102 117.606 118.700 0.014 0.000 2.714 80 N HA -0.220 4.526 4.740 0.010 0.000 0.250 80 N C -0.986 174.535 175.510 0.018 0.000 1.117 80 N CA 1.443 54.504 53.050 0.018 0.000 0.719 80 N CB -0.605 37.891 38.487 0.015 0.000 1.081 80 N HN 0.627 nan 8.380 nan 0.000 0.557 81 E N 0.150 120.362 120.200 0.020 0.000 2.199 81 E HA 0.486 4.841 4.350 0.010 0.000 0.269 81 E C -0.264 176.360 176.600 0.039 0.000 0.899 81 E CA -0.753 55.657 56.400 0.017 0.000 0.772 81 E CB 1.780 31.485 29.700 0.008 0.000 1.155 81 E HN 0.153 nan 8.360 nan 0.000 0.408 82 I N 2.105 122.698 120.570 0.038 0.000 2.353 82 I HA 0.237 4.413 4.170 0.010 0.000 0.293 82 I C -0.248 175.904 176.117 0.059 0.000 0.992 82 I CA -0.159 61.191 61.300 0.084 0.000 1.268 82 I CB 1.474 39.492 38.000 0.030 0.000 1.387 82 I HN 0.350 nan 8.210 nan 0.000 0.478 83 T N 4.795 119.412 114.554 0.106 0.000 2.890 83 T HA 0.273 4.629 4.350 0.010 0.000 0.295 83 T C -0.486 174.271 174.700 0.095 0.000 0.993 83 T CA -0.364 61.771 62.100 0.060 0.000 0.979 83 T CB 0.848 69.737 68.868 0.035 0.000 0.967 83 T HN 0.496 nan 8.240 nan 0.000 0.441 84 c N 2.663 121.284 118.600 0.035 0.000 2.527 84 c HA 0.580 5.156 4.570 0.010 0.000 0.396 84 c C 1.410 175.521 174.090 0.034 0.000 1.289 84 c CA -0.363 55.984 56.329 0.030 0.000 2.047 84 c CB 0.364 42.821 42.510 -0.087 0.000 2.568 84 c HN 0.915 nan 8.230 nan 0.000 0.573 85 S N 1.367 117.107 115.700 0.066 0.000 2.565 85 S HA 0.160 4.636 4.470 0.010 0.000 0.274 85 S C 1.238 175.856 174.600 0.030 0.000 1.309 85 S CA -0.207 58.023 58.200 0.050 0.000 1.043 85 S CB 0.743 63.986 63.200 0.071 0.000 0.939 85 S HN 0.945 nan 8.310 nan 0.000 0.504 86 S N 2.966 118.678 115.700 0.020 0.000 2.555 86 S HA 0.078 4.553 4.470 0.010 0.000 0.230 86 S C 0.991 175.603 174.600 0.020 0.000 0.978 86 S CA 0.185 58.393 58.200 0.014 0.000 0.934 86 S CB -0.143 63.062 63.200 0.008 0.000 0.766 86 S HN 0.742 nan 8.310 nan 0.000 0.533 87 E N 1.699 121.917 120.200 0.030 0.000 2.481 87 E HA 0.174 4.530 4.350 0.010 0.000 0.195 87 E C -0.265 176.362 176.600 0.044 0.000 1.047 87 E CA 0.001 56.421 56.400 0.034 0.000 0.867 87 E CB -0.201 29.521 29.700 0.037 0.000 0.858 87 E HN 0.528 nan 8.360 nan 0.000 0.513 88 N N 2.413 121.143 118.700 0.051 0.000 2.513 88 N HA 0.033 4.779 4.740 0.010 0.000 0.268 88 N C 0.253 175.786 175.510 0.038 0.000 1.180 88 N CA 0.098 53.184 53.050 0.060 0.000 0.948 88 N CB 0.527 39.048 38.487 0.058 0.000 1.083 88 N HN 0.008 nan 8.380 nan 0.000 0.455 89 N N 0.553 119.276 118.700 0.040 0.000 2.379 89 N HA 0.137 4.883 4.740 0.010 0.000 0.260 89 N C 1.194 176.719 175.510 0.024 0.000 1.254 89 N CA -0.316 52.749 53.050 0.026 0.000 0.958 89 N CB 0.374 38.874 38.487 0.022 0.000 1.208 89 N HN 0.530 nan 8.380 nan 0.000 0.532 90 A N 0.477 123.306 122.820 0.016 0.000 1.894 90 A HA -0.275 4.050 4.320 0.010 0.000 0.220 90 A C 2.533 180.135 177.584 0.030 0.000 1.237 90 A CA 2.356 54.403 52.037 0.018 0.000 0.660 90 A CB -1.337 17.661 19.000 -0.003 0.000 0.835 90 A HN 0.793 nan 8.150 nan 0.000 0.461 91 c N -0.840 117.766 118.600 0.009 0.000 2.432 91 c HA -0.084 4.492 4.570 0.010 0.000 0.277 91 c C 2.663 176.776 174.090 0.039 0.000 1.249 91 c CA 1.677 58.011 56.329 0.008 0.000 1.725 91 c CB -1.450 41.048 42.510 -0.020 0.000 2.028 91 c HN 0.704 nan 8.230 nan 0.000 0.477 92 E N 0.992 121.217 120.200 0.042 0.000 2.110 92 E HA -0.081 4.275 4.350 0.010 0.000 0.193 92 E C 2.330 178.914 176.600 -0.027 0.000 0.988 92 E CA 1.605 58.045 56.400 0.066 0.000 0.804 92 E CB -0.386 29.388 29.700 0.123 0.000 0.745 92 E HN 0.738 nan 8.360 nan 0.000 0.458 93 A N 0.150 122.963 122.820 -0.013 0.000 1.930 93 A HA -0.150 4.176 4.320 0.010 0.000 0.217 93 A C 2.034 179.559 177.584 -0.099 0.000 1.175 93 A CA 1.041 53.038 52.037 -0.066 0.000 0.627 93 A CB -0.697 18.295 19.000 -0.013 0.000 0.815 93 A HN 0.326 nan 8.150 nan 0.000 0.443 94 F N 0.612 120.472 119.950 -0.150 0.000 2.146 94 F HA -0.136 4.396 4.527 0.007 0.000 0.298 94 F C 1.988 177.662 175.800 -0.209 0.000 1.096 94 F CA 1.405 59.315 58.000 -0.150 0.000 1.275 94 F CB 0.008 38.941 39.000 -0.111 0.000 1.008 94 F HN 0.120 nan 8.300 nan 0.000 0.480 95 I N -0.460 120.059 120.570 -0.085 0.000 2.226 95 I HA -0.306 3.869 4.170 0.010 0.000 0.245 95 I C 2.879 178.678 176.117 -0.529 0.000 1.100 95 I CA 1.118 62.269 61.300 -0.249 0.000 1.374 95 I CB -1.933 35.955 38.000 -0.187 0.000 1.057 95 I HN 0.371 nan 8.210 nan 0.000 0.413 96 c N 1.299 119.420 118.600 -0.798 0.000 2.413 96 c HA -0.215 4.361 4.570 0.010 0.000 0.276 96 c C 2.744 176.436 174.090 -0.664 0.000 1.248 96 c CA 1.708 57.333 56.329 -1.173 0.000 1.742 96 c CB -1.348 40.597 42.510 -0.943 0.000 2.017 96 c HN 0.568 nan 8.230 nan 0.000 0.481 97 N N -0.522 117.874 118.700 -0.507 0.000 2.188 97 N HA -0.096 4.649 4.740 0.010 0.000 0.184 97 N C 1.722 176.963 175.510 -0.448 0.000 1.018 97 N CA 2.094 54.885 53.050 -0.432 0.000 0.858 97 N CB -0.455 37.775 38.487 -0.429 0.000 0.989 97 N HN 0.616 nan 8.380 nan 0.000 0.426 98 c N 0.306 118.617 118.600 -0.482 0.000 2.413 98 c HA -0.072 4.504 4.570 0.010 0.000 0.276 98 c C 2.099 175.931 174.090 -0.430 0.000 1.236 98 c CA 0.700 56.807 56.329 -0.370 0.000 1.735 98 c CB -0.979 41.442 42.510 -0.147 0.000 2.031 98 c HN 0.534 nan 8.230 nan 0.000 0.474 99 D N -0.042 120.021 120.400 -0.561 0.000 2.123 99 D HA -0.098 4.548 4.640 0.010 0.000 0.200 99 D C 2.273 178.224 176.300 -0.581 0.000 0.976 99 D CA 0.855 54.316 54.000 -0.898 0.000 0.831 99 D CB -0.546 39.697 40.800 -0.928 0.000 0.974 99 D HN 0.488 nan 8.370 nan 0.000 0.469 100 R N 0.728 120.962 120.500 -0.443 0.000 2.083 100 R HA -0.141 4.205 4.340 0.010 0.000 0.237 100 R C 1.726 177.855 176.300 -0.284 0.000 1.137 100 R CA 1.350 57.263 56.100 -0.313 0.000 0.951 100 R CB -0.000 30.143 30.300 -0.261 0.000 0.851 100 R HN 0.030 nan 8.270 nan 0.000 0.434 101 N N 0.515 119.037 118.700 -0.297 0.000 2.104 101 N HA -0.154 4.592 4.740 0.010 0.000 0.190 101 N C 1.568 176.902 175.510 -0.293 0.000 1.024 101 N CA 1.706 54.605 53.050 -0.252 0.000 0.853 101 N CB -0.462 37.884 38.487 -0.236 0.000 1.008 101 N HN 0.372 nan 8.380 nan 0.000 0.424 102 A N 0.759 123.345 122.820 -0.390 0.000 1.873 102 A HA 0.051 4.377 4.320 0.010 0.000 0.215 102 A C 2.343 179.359 177.584 -0.948 0.000 1.186 102 A CA 1.931 53.611 52.037 -0.595 0.000 0.616 102 A CB -0.974 17.730 19.000 -0.493 0.000 0.823 102 A HN 0.309 nan 8.150 nan 0.000 0.442 103 A N -0.013 122.449 122.820 -0.598 0.000 1.908 103 A HA -0.127 4.199 4.320 0.010 0.000 0.218 103 A C 2.132 179.542 177.584 -0.290 0.000 1.181 103 A CA 1.654 53.418 52.037 -0.454 0.000 0.627 103 A CB -0.639 18.248 19.000 -0.187 0.000 0.818 103 A HN 0.511 nan 8.150 nan 0.000 0.445 104 I N -1.150 119.286 120.570 -0.223 0.000 2.252 104 I HA -0.279 3.897 4.170 0.010 0.000 0.245 104 I C 2.692 178.757 176.117 -0.086 0.000 1.102 104 I CA 1.148 62.374 61.300 -0.122 0.000 1.385 104 I CB -0.475 37.460 38.000 -0.109 0.000 1.064 104 I HN 0.549 nan 8.210 nan 0.000 0.414 105 c N 1.028 119.554 118.600 -0.124 0.000 2.413 105 c HA -0.227 4.348 4.570 0.010 0.000 0.276 105 c C 2.864 177.029 174.090 0.126 0.000 1.236 105 c CA 0.750 57.069 56.329 -0.017 0.000 1.735 105 c CB -1.062 41.430 42.510 -0.031 0.000 2.031 105 c HN 0.432 nan 8.230 nan 0.000 0.474 106 F N 2.167 122.038 119.950 -0.132 0.000 2.120 106 F HA -0.107 4.424 4.527 0.007 0.000 0.300 106 F C 2.886 178.637 175.800 -0.082 0.000 1.095 106 F CA 1.822 59.703 58.000 -0.198 0.000 1.249 106 F CB -1.664 36.997 39.000 -0.564 0.000 0.995 106 F HN 0.429 nan 8.300 nan 0.000 0.480 107 S N -0.894 114.880 115.700 0.123 0.000 2.515 107 S HA -0.072 4.404 4.470 0.010 0.000 0.231 107 S C 1.450 176.097 174.600 0.079 0.000 0.987 107 S CA 0.586 58.840 58.200 0.090 0.000 0.936 107 S CB -0.182 63.042 63.200 0.041 0.000 0.766 107 S HN 0.169 nan 8.310 nan 0.000 0.528 108 K N 1.394 121.839 120.400 0.075 0.000 2.358 108 K HA 0.345 4.670 4.320 0.010 0.000 0.200 108 K C 0.395 177.036 176.600 0.069 0.000 1.030 108 K CA 0.125 56.447 56.287 0.058 0.000 1.097 108 K CB 0.901 33.422 32.500 0.034 0.000 0.862 108 K HN 0.544 nan 8.250 nan 0.000 0.534 109 V N -0.896 119.076 119.914 0.096 0.000 2.960 109 V HA 0.636 4.762 4.120 0.010 0.000 0.315 109 V C -2.751 173.411 176.094 0.113 0.000 1.087 109 V CA -2.677 59.679 62.300 0.094 0.000 0.982 109 V CB 1.502 33.382 31.823 0.095 0.000 1.039 109 V HN -0.165 nan 8.190 nan 0.000 0.437 110 P HA 0.260 nan 4.420 nan 0.000 0.269 110 P C -1.611 175.777 177.300 0.147 0.000 1.209 110 P CA 0.209 63.378 63.100 0.115 0.000 0.776 110 P CB 0.080 31.829 31.700 0.081 0.000 0.876 111 Y N 2.358 122.687 120.300 0.048 0.000 2.342 111 Y HA 0.327 4.881 4.550 0.007 0.000 0.338 111 Y C -0.306 175.644 175.900 0.083 0.000 0.965 111 Y CA -0.518 57.608 58.100 0.043 0.000 1.159 111 Y CB 0.740 39.186 38.460 -0.024 0.000 1.157 111 Y HN 0.265 nan 8.280 nan 0.000 0.486 112 N N 7.168 125.814 118.700 -0.091 0.000 2.546 112 N HA 0.143 4.889 4.740 0.010 0.000 0.238 112 N C 0.365 175.751 175.510 -0.208 0.000 0.984 112 N CA -0.338 52.632 53.050 -0.133 0.000 0.935 112 N CB 1.604 39.903 38.487 -0.314 0.000 1.122 112 N HN 0.759 nan 8.380 nan 0.000 0.510 113 K N 1.161 121.548 120.400 -0.022 0.000 2.218 113 K HA -0.183 4.142 4.320 0.010 0.000 0.205 113 K C 0.674 177.204 176.600 -0.118 0.000 1.046 113 K CA 1.384 57.683 56.287 0.020 0.000 0.933 113 K CB 0.234 32.790 32.500 0.093 0.000 0.728 113 K HN 0.430 nan 8.250 nan 0.000 0.454 114 E N -0.353 119.724 120.200 -0.205 0.000 2.338 114 E HA -0.124 4.232 4.350 0.010 0.000 0.197 114 E C 0.891 177.387 176.600 -0.174 0.000 1.007 114 E CA 0.942 57.225 56.400 -0.195 0.000 0.849 114 E CB -0.085 29.481 29.700 -0.223 0.000 0.774 114 E HN 0.530 nan 8.360 nan 0.000 0.506 115 H N -0.806 118.034 119.070 -0.383 0.000 2.551 115 H HA 0.164 4.726 4.556 0.009 0.000 0.271 115 H C 0.375 175.244 175.328 -0.765 0.000 0.984 115 H CA -0.551 55.130 56.048 -0.611 0.000 1.164 115 H CB 0.479 29.730 29.762 -0.853 0.000 1.437 115 H HN -0.168 nan 8.280 nan 0.000 0.550 116 K N 1.391 121.548 120.400 -0.407 0.000 2.298 116 K HA 0.001 4.327 4.320 0.010 0.000 0.280 116 K C -0.176 176.349 176.600 -0.125 0.000 1.032 116 K CA -0.033 56.125 56.287 -0.216 0.000 0.958 116 K CB -0.028 32.463 32.500 -0.016 0.000 0.978 116 K HN 0.280 nan 8.250 nan 0.000 0.472 117 N N 1.617 120.267 118.700 -0.083 0.000 2.738 117 N HA -0.258 4.488 4.740 0.010 0.000 0.249 117 N C -0.984 174.479 175.510 -0.078 0.000 1.047 117 N CA 0.099 53.114 53.050 -0.057 0.000 0.707 117 N CB -0.987 37.479 38.487 -0.035 0.000 0.937 117 N HN 0.318 nan 8.380 nan 0.000 0.545 118 L N 1.144 122.299 121.223 -0.113 0.000 2.453 118 L HA 0.112 4.458 4.340 0.010 0.000 0.272 118 L C 0.570 177.389 176.870 -0.084 0.000 1.182 118 L CA 0.235 55.008 54.840 -0.113 0.000 0.858 118 L CB 0.537 42.495 42.059 -0.168 0.000 1.120 118 L HN 0.087 nan 8.230 nan 0.000 0.474 119 D N 4.185 124.544 120.400 -0.069 0.000 2.412 119 D HA -0.062 4.584 4.640 0.010 0.000 0.257 119 D C 0.657 176.919 176.300 -0.064 0.000 1.217 119 D CA 0.039 54.006 54.000 -0.056 0.000 0.897 119 D CB 0.832 41.605 40.800 -0.045 0.000 1.132 119 D HN 0.425 nan 8.370 nan 0.000 0.493 120 K N 3.140 123.502 120.400 -0.062 0.000 2.589 120 K HA -0.136 4.189 4.320 0.010 0.000 0.195 120 K C 1.299 177.863 176.600 -0.060 0.000 1.040 120 K CA 0.543 56.789 56.287 -0.069 0.000 0.950 120 K CB 0.095 32.556 32.500 -0.064 0.000 0.781 120 K HN 0.518 nan 8.250 nan 0.000 0.486 121 K N 0.355 120.725 120.400 -0.049 0.000 2.439 121 K HA 0.013 4.339 4.320 0.010 0.000 0.197 121 K C 0.999 177.573 176.600 -0.043 0.000 1.041 121 K CA 0.349 56.612 56.287 -0.040 0.000 0.970 121 K CB 0.114 32.595 32.500 -0.032 0.000 0.773 121 K HN 0.131 nan 8.250 nan 0.000 0.479 122 N N 0.256 118.924 118.700 -0.055 0.000 2.398 122 N HA 0.014 4.760 4.740 0.010 0.000 0.188 122 N C 0.101 175.573 175.510 -0.063 0.000 1.122 122 N CA 0.287 53.302 53.050 -0.059 0.000 0.866 122 N CB 0.192 38.633 38.487 -0.077 0.000 0.970 122 N HN 0.103 nan 8.380 nan 0.000 0.462 123 c N 0.000 118.561 118.600 -0.066 0.000 2.653 123 c HA 0.000 4.576 4.570 0.010 0.000 0.325 123 c CA 0.000 56.286 56.329 -0.072 0.000 1.963 123 c CB 0.000 42.437 42.510 -0.122 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568