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 2o27_1_A DATA FIRST_RESID 4 DATA SEQUENCE cGNXXXXNVK DITKLVANLP NDYMITLNYV AGMDVLPSHc WLRDMVIQLS DATA SEQUENCE LSLTTLLDKF SNISEGLSNY SIIDKLGKIV DDLVLcMEEN APKNIXXSPK DATA SEQUENCE RPETRSFTPE EFFSIFNRSI DAFKDFXXXX XXSDcVLS 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 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.150 174.090 0.101 0.000 1.270 4 c CA 0.000 56.377 56.329 0.081 0.000 1.963 4 c CB 0.000 42.586 42.510 0.127 0.000 2.134 5 G N 1.745 110.617 108.800 0.119 0.000 3.356 5 G HA2 0.901 4.852 3.960 -0.016 0.000 0.178 5 G HA3 0.901 4.852 3.960 -0.016 0.000 0.178 5 G C -1.022 174.025 174.900 0.245 0.000 1.130 5 G CA -0.266 44.924 45.100 0.151 0.000 0.800 5 G HN 0.895 nan 8.290 nan 0.000 0.669 12 V N -0.738 119.200 119.914 0.040 0.000 3.400 12 V HA 0.437 4.547 4.120 -0.016 0.000 0.281 12 V C 0.781 176.864 176.094 -0.019 0.000 1.617 12 V CA -0.118 62.205 62.300 0.039 0.000 1.044 12 V CB 0.033 31.890 31.823 0.055 0.000 0.858 12 V HN 0.619 nan 8.190 nan 0.000 0.425 13 K N 1.348 121.734 120.400 -0.022 0.000 3.020 13 K HA -0.226 4.084 4.320 -0.016 0.000 0.266 13 K C -0.419 176.133 176.600 -0.080 0.000 1.067 13 K CA 1.232 57.491 56.287 -0.047 0.000 0.780 13 K CB -1.393 31.076 32.500 -0.053 0.000 1.220 13 K HN 0.856 nan 8.250 nan 0.000 0.483 14 D N -0.610 119.745 120.400 -0.074 0.000 4.478 14 D HA -0.207 4.424 4.640 -0.016 0.000 0.238 14 D C 0.895 177.090 176.300 -0.175 0.000 1.056 14 D CA 1.067 55.009 54.000 -0.098 0.000 1.245 14 D CB -0.527 40.227 40.800 -0.077 0.000 0.794 14 D HN 0.337 nan 8.370 nan 0.000 0.394 15 I N 0.915 121.361 120.570 -0.207 0.000 2.546 15 I HA -0.199 3.961 4.170 -0.016 0.000 0.255 15 I C 2.471 178.410 176.117 -0.296 0.000 1.163 15 I CA 0.970 62.048 61.300 -0.369 0.000 1.457 15 I CB -0.101 37.707 38.000 -0.319 0.000 1.092 15 I HN 0.300 nan 8.210 nan 0.000 0.434 16 T N 0.616 115.075 114.554 -0.158 0.000 2.708 16 T HA -0.205 4.135 4.350 -0.016 0.000 0.266 16 T C 2.057 176.692 174.700 -0.108 0.000 1.037 16 T CA 1.200 63.239 62.100 -0.101 0.000 1.146 16 T CB -0.137 68.699 68.868 -0.053 0.000 0.865 16 T HN 0.195 nan 8.240 nan 0.000 0.435 17 K N 0.969 121.300 120.400 -0.116 0.000 2.057 17 K HA 0.019 4.329 4.320 -0.016 0.000 0.207 17 K C 2.297 178.814 176.600 -0.138 0.000 1.049 17 K CA 0.829 57.053 56.287 -0.104 0.000 0.931 17 K CB -0.576 31.867 32.500 -0.094 0.000 0.714 17 K HN 0.315 nan 8.250 nan 0.000 0.440 18 L N 0.983 122.075 121.223 -0.218 0.000 1.994 18 L HA -0.183 4.147 4.340 -0.016 0.000 0.208 18 L C 2.319 179.061 176.870 -0.214 0.000 1.071 18 L CA 1.348 56.019 54.840 -0.281 0.000 0.745 18 L CB -0.394 41.371 42.059 -0.490 0.000 0.892 18 L HN -0.026 nan 8.230 nan 0.000 0.431 19 V N 0.247 120.031 119.914 -0.217 0.000 2.490 19 V HA -0.267 3.843 4.120 -0.016 0.000 0.250 19 V C 2.728 178.813 176.094 -0.014 0.000 1.061 19 V CA 1.605 63.867 62.300 -0.064 0.000 1.064 19 V CB -0.880 30.932 31.823 -0.019 0.000 0.670 19 V HN 0.571 nan 8.190 nan 0.000 0.461 20 A N -0.321 122.473 122.820 -0.042 0.000 2.066 20 A HA -0.120 4.191 4.320 -0.016 0.000 0.218 20 A C 1.881 179.456 177.584 -0.016 0.000 1.157 20 A CA 1.644 53.669 52.037 -0.019 0.000 0.670 20 A CB -0.459 18.525 19.000 -0.028 0.000 0.804 20 A HN 0.545 nan 8.150 nan 0.000 0.453 21 N N -0.909 117.769 118.700 -0.036 0.000 2.203 21 N HA 0.289 5.019 4.740 -0.016 0.000 0.207 21 N C -0.420 175.087 175.510 -0.005 0.000 1.130 21 N CA 0.083 53.117 53.050 -0.028 0.000 0.861 21 N CB 0.030 38.483 38.487 -0.058 0.000 1.005 21 N HN 0.368 nan 8.380 nan 0.000 0.507 22 L N 0.863 122.097 121.223 0.018 0.000 2.334 22 L HA 0.561 4.891 4.340 -0.016 0.000 0.273 22 L C -2.149 174.771 176.870 0.083 0.000 1.013 22 L CA -2.065 52.816 54.840 0.068 0.000 0.816 22 L CB 1.778 43.916 42.059 0.131 0.000 1.278 22 L HN -0.083 nan 8.230 nan 0.000 0.431 23 P HA 0.133 nan 4.420 nan 0.000 0.271 23 P C -0.119 177.268 177.300 0.144 0.000 1.216 23 P CA -0.328 62.828 63.100 0.094 0.000 0.771 23 P CB 0.474 32.222 31.700 0.079 0.000 0.864 24 N N 2.153 120.917 118.700 0.107 0.000 2.272 24 N HA -0.154 4.576 4.740 -0.016 0.000 0.185 24 N C 0.745 176.324 175.510 0.113 0.000 1.014 24 N CA 1.347 54.461 53.050 0.107 0.000 0.870 24 N CB -0.283 38.248 38.487 0.074 0.000 0.975 24 N HN 0.589 nan 8.380 nan 0.000 0.433 25 D N -1.619 118.850 120.400 0.116 0.000 2.363 25 D HA -0.085 4.546 4.640 -0.016 0.000 0.214 25 D C 0.091 176.473 176.300 0.136 0.000 1.093 25 D CA -0.525 53.535 54.000 0.099 0.000 0.837 25 D CB -0.828 40.012 40.800 0.067 0.000 0.948 25 D HN 0.125 nan 8.370 nan 0.000 0.507 26 Y N 1.867 122.191 120.300 0.040 0.000 2.465 26 Y HA 0.258 4.802 4.550 -0.009 0.000 0.331 26 Y C -0.020 175.899 175.900 0.032 0.000 1.102 26 Y CA -0.698 57.422 58.100 0.034 0.000 1.358 26 Y CB 0.522 39.016 38.460 0.057 0.000 1.213 26 Y HN -0.185 nan 8.280 nan 0.000 0.525 27 M N 8.390 127.739 119.600 -0.418 0.000 2.108 27 M HA 0.301 4.771 4.480 -0.016 0.000 0.354 27 M C -0.846 175.134 176.300 -0.534 0.000 1.229 27 M CA -0.375 54.715 55.300 -0.351 0.000 1.081 27 M CB 0.258 32.717 32.600 -0.235 0.000 1.606 27 M HN 0.510 nan 8.290 nan 0.000 0.467 28 I N 2.868 123.257 120.570 -0.301 0.000 2.312 28 I HA 0.209 4.369 4.170 -0.016 0.000 0.290 28 I C 0.357 176.413 176.117 -0.101 0.000 1.008 28 I CA -0.403 60.707 61.300 -0.315 0.000 1.226 28 I CB 1.390 39.118 38.000 -0.453 0.000 1.371 28 I HN 0.545 nan 8.210 nan 0.000 0.468 29 T N 7.508 121.996 114.554 -0.109 0.000 2.814 29 T HA 0.401 4.742 4.350 -0.016 0.000 0.297 29 T C -0.446 174.329 174.700 0.125 0.000 0.956 29 T CA 0.021 62.131 62.100 0.016 0.000 1.123 29 T CB 0.592 69.445 68.868 -0.025 0.000 0.902 29 T HN 0.250 nan 8.240 nan 0.000 0.528 30 L N 4.180 125.568 121.223 0.274 0.000 2.464 30 L HA 0.464 4.794 4.340 -0.016 0.000 0.266 30 L C -1.086 175.962 176.870 0.296 0.000 0.965 30 L CA -0.646 54.385 54.840 0.319 0.000 0.833 30 L CB 1.902 44.216 42.059 0.424 0.000 1.296 30 L HN 0.381 nan 8.230 nan 0.000 0.405 31 N N 4.226 123.045 118.700 0.198 0.000 2.448 31 N HA 0.094 4.824 4.740 -0.016 0.000 0.250 31 N C -1.150 174.470 175.510 0.184 0.000 1.136 31 N CA -0.045 53.105 53.050 0.166 0.000 0.953 31 N CB 0.178 38.724 38.487 0.099 0.000 1.251 31 N HN 0.552 nan 8.380 nan 0.000 0.502 32 Y N 1.856 122.222 120.300 0.110 0.000 2.377 32 Y HA 0.093 4.633 4.550 -0.017 0.000 0.330 32 Y C 0.153 176.066 175.900 0.021 0.000 1.108 32 Y CA -0.299 57.840 58.100 0.064 0.000 1.308 32 Y CB 0.736 39.294 38.460 0.165 0.000 1.216 32 Y HN 0.168 nan 8.280 nan 0.000 0.518 33 V N 7.763 127.402 119.914 -0.458 0.000 2.339 33 V HA 0.343 4.454 4.120 -0.016 0.000 0.261 33 V C 0.413 176.234 176.094 -0.456 0.000 1.058 33 V CA -0.647 61.464 62.300 -0.315 0.000 0.897 33 V CB -0.266 31.438 31.823 -0.200 0.000 1.052 33 V HN 0.989 nan 8.190 nan 0.000 0.480 34 A N 4.308 127.037 122.820 -0.152 0.000 2.565 34 A HA 0.459 4.769 4.320 -0.016 0.000 0.237 34 A C 1.584 179.094 177.584 -0.125 0.000 1.053 34 A CA 0.824 52.832 52.037 -0.048 0.000 0.755 34 A CB -0.317 18.710 19.000 0.045 0.000 0.980 34 A HN 2.090 nan 8.150 nan 0.000 0.506 35 G N 1.545 110.275 108.800 -0.117 0.000 2.175 35 G HA2 -0.303 3.647 3.960 -0.016 0.000 0.244 35 G HA3 -0.303 3.647 3.960 -0.016 0.000 0.244 35 G C 0.941 175.614 174.900 -0.377 0.000 0.982 35 G CA 0.746 45.761 45.100 -0.142 0.000 0.641 35 G HN 1.242 nan 8.290 nan 0.000 0.527 36 M N 1.203 120.376 119.600 -0.712 0.000 2.267 36 M HA -0.072 4.399 4.480 -0.016 0.000 0.263 36 M C 1.904 177.594 176.300 -1.017 0.000 1.063 36 M CA 2.793 57.153 55.300 -1.566 0.000 1.090 36 M CB -0.324 31.344 32.600 -1.552 0.000 1.392 36 M HN 0.323 nan 8.290 nan 0.000 0.422 37 D N -0.242 119.901 120.400 -0.429 0.000 2.348 37 D HA -0.062 4.568 4.640 -0.016 0.000 0.211 37 D C 1.591 177.839 176.300 -0.087 0.000 0.998 37 D CA 1.128 55.010 54.000 -0.197 0.000 0.873 37 D CB -0.403 40.357 40.800 -0.066 0.000 0.925 37 D HN 0.467 nan 8.370 nan 0.000 0.524 38 V N -3.222 116.647 119.914 -0.076 0.000 3.251 38 V HA 0.282 4.392 4.120 -0.016 0.000 0.239 38 V C 0.556 176.691 176.094 0.068 0.000 1.332 38 V CA -0.452 61.853 62.300 0.008 0.000 1.224 38 V CB -0.316 31.511 31.823 0.006 0.000 1.004 38 V HN -0.021 nan 8.190 nan 0.000 0.464 39 L N 2.975 124.245 121.223 0.078 0.000 2.467 39 L HA 0.449 4.780 4.340 -0.016 0.000 0.270 39 L C -2.093 174.958 176.870 0.302 0.000 1.205 39 L CA -1.649 53.292 54.840 0.169 0.000 0.828 39 L CB -0.136 42.035 42.059 0.187 0.000 1.101 39 L HN 0.211 nan 8.230 nan 0.000 0.479 40 P HA 0.015 nan 4.420 nan 0.000 0.271 40 P C 0.571 177.800 177.300 -0.117 0.000 1.216 40 P CA -0.039 63.105 63.100 0.074 0.000 0.771 40 P CB 0.663 32.402 31.700 0.065 0.000 0.864 41 S N 3.543 119.142 115.700 -0.168 0.000 2.393 41 S HA -0.289 4.172 4.470 -0.016 0.000 0.234 41 S C 1.798 176.011 174.600 -0.646 0.000 1.064 41 S CA 2.054 59.816 58.200 -0.730 0.000 1.088 41 S CB -1.410 61.590 63.200 -0.333 0.000 0.939 41 S HN 0.706 nan 8.310 nan 0.000 0.448 42 H N -0.548 118.447 119.070 -0.124 0.000 2.541 42 H HA -0.013 4.534 4.556 -0.016 0.000 0.289 42 H C 2.051 177.369 175.328 -0.017 0.000 1.054 42 H CA 1.319 57.436 56.048 0.116 0.000 1.250 42 H CB -1.230 28.518 29.762 -0.023 0.000 1.369 42 H HN 0.553 nan 8.280 nan 0.000 0.578 43 c N 0.617 118.791 118.600 -0.710 0.000 2.485 43 c HA 0.010 4.571 4.570 -0.016 0.000 0.277 43 c C 2.242 176.301 174.090 -0.051 0.000 1.376 43 c CA 0.384 56.505 56.329 -0.347 0.000 1.759 43 c CB -0.903 41.466 42.510 -0.235 0.000 1.970 43 c HN 0.941 nan 8.230 nan 0.000 0.509 44 W N -2.025 119.206 121.300 -0.115 0.000 2.661 44 W HA 0.356 5.006 4.660 -0.017 0.000 0.288 44 W C 1.565 178.024 176.519 -0.101 0.000 1.014 44 W CA -0.144 57.136 57.345 -0.108 0.000 1.396 44 W CB -1.148 28.226 29.460 -0.144 0.000 0.963 44 W HN 0.040 nan 8.180 nan 0.000 0.584 45 L N 1.706 122.631 121.223 -0.496 0.000 1.990 45 L HA -0.255 4.075 4.340 -0.016 0.000 0.213 45 L C 3.118 179.884 176.870 -0.173 0.000 1.072 45 L CA 2.194 56.788 54.840 -0.410 0.000 0.755 45 L CB -0.572 41.129 42.059 -0.598 0.000 0.889 45 L HN -0.044 nan 8.230 nan 0.000 0.432 46 R N 0.183 120.577 120.500 -0.177 0.000 2.096 46 R HA -0.217 4.114 4.340 -0.016 0.000 0.240 46 R C 1.789 178.055 176.300 -0.057 0.000 1.139 46 R CA 2.284 58.312 56.100 -0.120 0.000 0.952 46 R CB -0.575 29.671 30.300 -0.092 0.000 0.854 46 R HN 0.465 nan 8.270 nan 0.000 0.436 47 D N 0.093 120.484 120.400 -0.015 0.000 2.117 47 D HA -0.162 4.469 4.640 -0.016 0.000 0.197 47 D C 1.994 178.298 176.300 0.007 0.000 0.987 47 D CA 0.962 54.965 54.000 0.005 0.000 0.829 47 D CB -0.110 40.705 40.800 0.025 0.000 0.961 47 D HN 0.185 nan 8.370 nan 0.000 0.460 48 M N 0.526 120.151 119.600 0.042 0.000 2.159 48 M HA -0.095 4.375 4.480 -0.016 0.000 0.263 48 M C 2.357 178.644 176.300 -0.023 0.000 1.063 48 M CA 0.591 55.906 55.300 0.026 0.000 1.110 48 M CB -0.706 31.987 32.600 0.155 0.000 1.374 48 M HN -0.096 nan 8.290 nan 0.000 0.411 49 V N 0.356 120.239 119.914 -0.051 0.000 2.427 49 V HA -0.232 3.878 4.120 -0.016 0.000 0.248 49 V C 2.197 178.256 176.094 -0.059 0.000 1.051 49 V CA 1.320 63.559 62.300 -0.102 0.000 1.048 49 V CB -0.180 31.541 31.823 -0.170 0.000 0.666 49 V HN 0.344 nan 8.190 nan 0.000 0.456 50 I N -0.581 119.965 120.570 -0.039 0.000 2.252 50 I HA -0.206 3.954 4.170 -0.016 0.000 0.245 50 I C 2.620 178.743 176.117 0.011 0.000 1.102 50 I CA 1.143 62.434 61.300 -0.016 0.000 1.385 50 I CB -0.352 37.641 38.000 -0.012 0.000 1.064 50 I HN 0.313 nan 8.210 nan 0.000 0.414 51 Q N 0.438 120.247 119.800 0.015 0.000 2.119 51 Q HA -0.116 4.214 4.340 -0.016 0.000 0.201 51 Q C 2.350 178.397 176.000 0.078 0.000 0.972 51 Q CA 1.437 57.266 55.803 0.043 0.000 0.847 51 Q CB -0.413 28.345 28.738 0.033 0.000 0.903 51 Q HN 0.528 nan 8.270 nan 0.000 0.433 52 L N 0.069 121.326 121.223 0.057 0.000 2.056 52 L HA -0.158 4.172 4.340 -0.016 0.000 0.207 52 L C 2.599 179.567 176.870 0.164 0.000 1.078 52 L CA 1.169 56.084 54.840 0.124 0.000 0.749 52 L CB -0.548 41.540 42.059 0.049 0.000 0.901 52 L HN 0.176 nan 8.230 nan 0.000 0.433 53 S N 0.204 115.959 115.700 0.091 0.000 2.359 53 S HA -0.184 4.276 4.470 -0.016 0.000 0.224 53 S C 2.016 176.663 174.600 0.079 0.000 1.035 53 S CA 1.336 59.583 58.200 0.077 0.000 1.018 53 S CB -0.230 62.989 63.200 0.031 0.000 0.876 53 S HN 0.289 nan 8.310 nan 0.000 0.448 54 L N 0.784 122.049 121.223 0.070 0.000 1.989 54 L HA -0.101 4.229 4.340 -0.016 0.000 0.211 54 L C 2.821 179.736 176.870 0.074 0.000 1.071 54 L CA 1.618 56.496 54.840 0.063 0.000 0.749 54 L CB -0.945 41.148 42.059 0.056 0.000 0.890 54 L HN 0.326 nan 8.230 nan 0.000 0.431 55 S N 0.097 115.863 115.700 0.110 0.000 2.370 55 S HA -0.148 4.313 4.470 -0.016 0.000 0.226 55 S C 1.993 176.617 174.600 0.040 0.000 1.033 55 S CA 1.245 59.495 58.200 0.084 0.000 1.011 55 S CB -0.301 63.014 63.200 0.193 0.000 0.852 55 S HN 0.273 nan 8.310 nan 0.000 0.457 56 L N 0.767 122.060 121.223 0.117 0.000 2.056 56 L HA -0.122 4.209 4.340 -0.016 0.000 0.207 56 L C 2.715 179.616 176.870 0.052 0.000 1.078 56 L CA 1.167 56.062 54.840 0.093 0.000 0.749 56 L CB -1.145 41.004 42.059 0.150 0.000 0.901 56 L HN 0.290 nan 8.230 nan 0.000 0.433 57 T N -1.008 113.577 114.554 0.052 0.000 2.635 57 T HA -0.224 4.116 4.350 -0.016 0.000 0.267 57 T C 1.900 176.628 174.700 0.045 0.000 1.040 57 T CA 2.143 64.267 62.100 0.040 0.000 1.156 57 T CB -0.290 68.602 68.868 0.040 0.000 0.863 57 T HN 0.340 nan 8.240 nan 0.000 0.430 58 T N 2.257 116.836 114.554 0.042 0.000 2.746 58 T HA 0.025 4.365 4.350 -0.016 0.000 0.267 58 T C 1.914 176.653 174.700 0.066 0.000 1.039 58 T CA 0.706 62.831 62.100 0.041 0.000 1.142 58 T CB -0.415 68.466 68.868 0.021 0.000 0.866 58 T HN 0.173 nan 8.240 nan 0.000 0.444 59 L N 0.473 121.736 121.223 0.066 0.000 2.017 59 L HA -0.083 4.248 4.340 -0.016 0.000 0.208 59 L C 2.462 179.490 176.870 0.264 0.000 1.073 59 L CA 1.384 56.319 54.840 0.158 0.000 0.745 59 L CB -0.489 41.623 42.059 0.089 0.000 0.894 59 L HN 0.275 nan 8.230 nan 0.000 0.432 60 L N 0.581 121.893 121.223 0.148 0.000 2.043 60 L HA -0.294 4.036 4.340 -0.016 0.000 0.212 60 L C 1.963 178.967 176.870 0.223 0.000 1.075 60 L CA 2.327 57.233 54.840 0.110 0.000 0.752 60 L CB -0.685 41.325 42.059 -0.081 0.000 0.891 60 L HN 0.326 nan 8.230 nan 0.000 0.432 61 D N -1.345 119.149 120.400 0.157 0.000 2.403 61 D HA -0.174 4.457 4.640 -0.016 0.000 0.227 61 D C 1.608 177.966 176.300 0.096 0.000 0.995 61 D CA 0.654 54.738 54.000 0.140 0.000 0.928 61 D CB 0.093 40.945 40.800 0.086 0.000 0.887 61 D HN 0.184 nan 8.370 nan 0.000 0.529 62 K N -0.963 119.483 120.400 0.077 0.000 2.404 62 K HA 0.227 4.537 4.320 -0.016 0.000 0.194 62 K C -0.606 175.701 176.600 -0.488 0.000 1.023 62 K CA 0.112 56.273 56.287 -0.210 0.000 1.094 62 K CB 0.272 32.583 32.500 -0.316 0.000 0.841 62 K HN 0.102 nan 8.250 nan 0.000 0.523 63 F N -1.072 118.940 119.950 0.103 0.000 2.598 63 F HA 0.464 4.985 4.527 -0.010 0.000 0.327 63 F C 0.436 176.336 175.800 0.167 0.000 1.057 63 F CA -1.163 56.910 58.000 0.123 0.000 0.957 63 F CB 1.725 40.816 39.000 0.152 0.000 1.278 63 F HN -0.428 nan 8.300 nan 0.000 0.484 64 S N 0.056 115.904 115.700 0.246 0.000 2.608 64 S HA 0.214 4.674 4.470 -0.016 0.000 0.291 64 S C -0.399 174.136 174.600 -0.108 0.000 1.146 64 S CA -0.913 57.303 58.200 0.026 0.000 1.043 64 S CB 0.958 64.153 63.200 -0.008 0.000 1.037 64 S HN 0.640 nan 8.310 nan 0.000 0.520 65 N N 2.569 120.970 118.700 -0.499 0.000 2.466 65 N HA 0.144 4.875 4.740 -0.016 0.000 0.263 65 N C -0.751 174.629 175.510 -0.217 0.000 1.178 65 N CA -0.241 52.419 53.050 -0.650 0.000 0.983 65 N CB -0.030 37.868 38.487 -0.982 0.000 1.331 65 N HN 0.484 nan 8.380 nan 0.000 0.500 66 I N 2.801 123.330 120.570 -0.067 0.000 2.471 66 I HA -0.055 4.106 4.170 -0.016 0.000 0.286 66 I C 1.788 177.893 176.117 -0.020 0.000 1.079 66 I CA -0.329 60.955 61.300 -0.027 0.000 1.398 66 I CB 1.375 39.381 38.000 0.010 0.000 1.403 66 I HN 0.592 nan 8.210 nan 0.000 0.530 67 S N 4.081 119.765 115.700 -0.027 0.000 2.371 67 S HA -0.084 4.376 4.470 -0.016 0.000 0.224 67 S C 0.663 175.260 174.600 -0.005 0.000 1.029 67 S CA 0.333 58.523 58.200 -0.015 0.000 0.978 67 S CB -0.021 63.167 63.200 -0.020 0.000 0.833 67 S HN 0.745 nan 8.310 nan 0.000 0.466 68 E N -0.123 120.074 120.200 -0.006 0.000 2.183 68 E HA 0.502 4.843 4.350 -0.016 0.000 0.271 68 E C 0.059 176.656 176.600 -0.005 0.000 0.919 68 E CA -0.170 56.227 56.400 -0.005 0.000 0.781 68 E CB 1.225 30.922 29.700 -0.006 0.000 1.140 68 E HN 0.514 nan 8.360 nan 0.000 0.402 69 G N 4.030 112.826 108.800 -0.006 0.000 2.145 69 G HA2 -0.206 3.744 3.960 -0.016 0.000 0.145 69 G HA3 -0.206 3.744 3.960 -0.016 0.000 0.145 69 G C 0.242 175.133 174.900 -0.015 0.000 1.017 69 G CA -0.289 44.806 45.100 -0.010 0.000 0.682 69 G HN 0.789 nan 8.290 nan 0.000 0.504 70 L N 0.238 121.452 121.223 -0.015 0.000 3.709 70 L HA -0.190 4.140 4.340 -0.016 0.000 0.626 70 L C 1.139 177.988 176.870 -0.035 0.000 1.119 70 L CA 0.615 55.439 54.840 -0.027 0.000 0.996 70 L CB -1.126 40.911 42.059 -0.036 0.000 1.327 70 L HN 1.165 nan 8.230 nan 0.000 0.808 71 S N 0.465 116.154 115.700 -0.019 0.000 2.632 71 S HA 0.353 4.813 4.470 -0.016 0.000 0.267 71 S C 1.138 175.691 174.600 -0.079 0.000 1.276 71 S CA -0.371 57.817 58.200 -0.021 0.000 0.998 71 S CB 1.439 64.658 63.200 0.032 0.000 0.953 71 S HN 0.506 nan 8.310 nan 0.000 0.547 72 N N 0.339 118.945 118.700 -0.157 0.000 2.166 72 N HA -0.100 4.631 4.740 -0.016 0.000 0.186 72 N C 1.300 176.598 175.510 -0.353 0.000 1.019 72 N CA 1.496 54.318 53.050 -0.380 0.000 0.856 72 N CB -0.984 37.049 38.487 -0.757 0.000 0.993 72 N HN 0.781 nan 8.380 nan 0.000 0.426 73 Y N 2.030 122.170 120.300 -0.265 0.000 2.097 73 Y HA -0.292 4.242 4.550 -0.028 0.000 0.282 73 Y C 2.621 178.466 175.900 -0.091 0.000 1.152 73 Y CA 2.301 60.330 58.100 -0.118 0.000 1.136 73 Y CB -0.426 38.040 38.460 0.010 0.000 0.975 73 Y HN 0.175 nan 8.280 nan 0.000 0.498 74 S N 0.117 115.890 115.700 0.122 0.000 2.356 74 S HA -0.252 4.208 4.470 -0.016 0.000 0.223 74 S C 1.979 176.537 174.600 -0.070 0.000 1.032 74 S CA 1.747 59.981 58.200 0.057 0.000 1.005 74 S CB -1.225 62.014 63.200 0.065 0.000 0.867 74 S HN 0.554 nan 8.310 nan 0.000 0.449 75 I N 1.743 122.244 120.570 -0.114 0.000 2.179 75 I HA -0.159 4.001 4.170 -0.016 0.000 0.242 75 I C 2.521 178.537 176.117 -0.168 0.000 1.088 75 I CA 1.500 62.712 61.300 -0.147 0.000 1.357 75 I CB -0.546 37.336 38.000 -0.197 0.000 1.051 75 I HN 0.256 nan 8.210 nan 0.000 0.409 76 I N 0.795 121.236 120.570 -0.215 0.000 2.226 76 I HA -0.324 3.837 4.170 -0.016 0.000 0.245 76 I C 2.280 178.301 176.117 -0.159 0.000 1.100 76 I CA 1.779 62.975 61.300 -0.174 0.000 1.374 76 I CB -0.458 37.411 38.000 -0.218 0.000 1.057 76 I HN 0.291 nan 8.210 nan 0.000 0.413 77 D N 1.025 121.275 120.400 -0.250 0.000 2.117 77 D HA -0.259 4.372 4.640 -0.016 0.000 0.197 77 D C 2.075 178.324 176.300 -0.086 0.000 0.987 77 D CA 1.413 55.284 54.000 -0.215 0.000 0.829 77 D CB 0.039 40.675 40.800 -0.274 0.000 0.961 77 D HN 0.021 nan 8.370 nan 0.000 0.460 78 K N 0.124 120.484 120.400 -0.068 0.000 2.057 78 K HA -0.030 4.281 4.320 -0.016 0.000 0.207 78 K C 2.129 178.729 176.600 0.001 0.000 1.049 78 K CA 1.098 57.370 56.287 -0.026 0.000 0.931 78 K CB -0.543 31.940 32.500 -0.029 0.000 0.714 78 K HN 0.248 nan 8.250 nan 0.000 0.440 79 L N -0.246 120.973 121.223 -0.008 0.000 2.131 79 L HA -0.052 4.279 4.340 -0.016 0.000 0.210 79 L C 2.411 179.357 176.870 0.125 0.000 1.092 79 L CA 1.333 56.210 54.840 0.062 0.000 0.759 79 L CB -0.766 41.264 42.059 -0.048 0.000 0.903 79 L HN 0.487 nan 8.230 nan 0.000 0.435 80 G N -0.149 108.687 108.800 0.060 0.000 2.403 80 G HA2 -0.188 3.762 3.960 -0.016 0.000 0.216 80 G HA3 -0.188 3.762 3.960 -0.016 0.000 0.216 80 G C 1.696 176.621 174.900 0.041 0.000 1.154 80 G CA 0.258 45.395 45.100 0.062 0.000 0.784 80 G HN 0.291 nan 8.290 nan 0.000 0.538 81 K N -0.018 120.396 120.400 0.024 0.000 2.097 81 K HA 0.065 4.375 4.320 -0.016 0.000 0.205 81 K C 2.358 178.964 176.600 0.009 0.000 1.050 81 K CA 0.531 56.826 56.287 0.013 0.000 0.938 81 K CB -0.130 32.376 32.500 0.010 0.000 0.718 81 K HN 0.191 nan 8.250 nan 0.000 0.442 82 I N 1.078 121.666 120.570 0.029 0.000 2.226 82 I HA -0.217 3.943 4.170 -0.016 0.000 0.245 82 I C 2.291 178.381 176.117 -0.045 0.000 1.100 82 I CA 1.367 62.674 61.300 0.011 0.000 1.374 82 I CB -0.877 37.168 38.000 0.075 0.000 1.057 82 I HN -0.076 nan 8.210 nan 0.000 0.413 83 V N 0.881 120.796 119.914 0.001 0.000 2.548 83 V HA -0.216 3.894 4.120 -0.016 0.000 0.249 83 V C 2.138 178.185 176.094 -0.078 0.000 1.055 83 V CA 1.531 63.797 62.300 -0.058 0.000 1.065 83 V CB -0.661 31.187 31.823 0.041 0.000 0.681 83 V HN 0.308 nan 8.190 nan 0.000 0.462 84 D N 0.284 120.661 120.400 -0.037 0.000 2.117 84 D HA -0.160 4.471 4.640 -0.016 0.000 0.197 84 D C 1.913 178.176 176.300 -0.063 0.000 0.987 84 D CA 1.382 55.359 54.000 -0.038 0.000 0.829 84 D CB -0.283 40.508 40.800 -0.015 0.000 0.961 84 D HN 0.397 nan 8.370 nan 0.000 0.460 85 D N 0.201 120.558 120.400 -0.071 0.000 2.144 85 D HA -0.075 4.556 4.640 -0.016 0.000 0.199 85 D C 2.358 178.567 176.300 -0.152 0.000 0.984 85 D CA 0.328 54.280 54.000 -0.081 0.000 0.834 85 D CB -0.191 40.571 40.800 -0.063 0.000 0.955 85 D HN 0.249 nan 8.370 nan 0.000 0.465 86 L N 0.317 121.381 121.223 -0.265 0.000 2.093 86 L HA -0.117 4.213 4.340 -0.016 0.000 0.208 86 L C 2.516 179.216 176.870 -0.283 0.000 1.085 86 L CA 0.503 55.061 54.840 -0.471 0.000 0.755 86 L CB -0.299 41.361 42.059 -0.665 0.000 0.904 86 L HN -0.061 nan 8.230 nan 0.000 0.435 87 V N 0.031 119.838 119.914 -0.179 0.000 2.358 87 V HA -0.298 3.813 4.120 -0.016 0.000 0.246 87 V C 2.387 178.434 176.094 -0.078 0.000 1.047 87 V CA 1.482 63.714 62.300 -0.114 0.000 1.035 87 V CB -0.280 31.500 31.823 -0.072 0.000 0.658 87 V HN 0.358 nan 8.190 nan 0.000 0.452 88 L N -0.347 120.838 121.223 -0.064 0.000 1.990 88 L HA -0.304 4.026 4.340 -0.016 0.000 0.213 88 L C 2.680 179.536 176.870 -0.023 0.000 1.072 88 L CA 2.517 57.336 54.840 -0.035 0.000 0.755 88 L CB -0.473 41.571 42.059 -0.025 0.000 0.889 88 L HN 0.587 nan 8.230 nan 0.000 0.432 89 c N 0.249 118.836 118.600 -0.021 0.000 2.413 89 c HA -0.243 4.317 4.570 -0.016 0.000 0.277 89 c C 2.933 177.030 174.090 0.011 0.000 1.228 89 c CA 1.141 57.489 56.329 0.032 0.000 1.731 89 c CB -0.606 41.981 42.510 0.128 0.000 2.042 89 c HN 0.559 nan 8.230 nan 0.000 0.468 90 M N 0.199 119.779 119.600 -0.034 0.000 2.175 90 M HA -0.074 4.396 4.480 -0.016 0.000 0.264 90 M C 1.963 178.232 176.300 -0.052 0.000 1.063 90 M CA 1.626 56.877 55.300 -0.081 0.000 1.119 90 M CB -1.532 30.982 32.600 -0.142 0.000 1.377 90 M HN 0.487 nan 8.290 nan 0.000 0.415 91 E N 0.738 120.915 120.200 -0.039 0.000 2.072 91 E HA -0.187 4.153 4.350 -0.016 0.000 0.190 91 E C 1.766 178.361 176.600 -0.008 0.000 0.982 91 E CA 1.245 57.632 56.400 -0.022 0.000 0.803 91 E CB -0.050 29.637 29.700 -0.021 0.000 0.755 91 E HN 0.359 nan 8.360 nan 0.000 0.453 92 E N 0.087 120.285 120.200 -0.004 0.000 2.265 92 E HA -0.094 4.247 4.350 -0.016 0.000 0.196 92 E C 0.443 177.050 176.600 0.011 0.000 0.996 92 E CA 1.383 57.786 56.400 0.005 0.000 0.832 92 E CB -0.070 29.635 29.700 0.009 0.000 0.756 92 E HN 0.400 nan 8.360 nan 0.000 0.491 93 N N -0.873 117.834 118.700 0.013 0.000 2.170 93 N HA 0.261 4.991 4.740 -0.016 0.000 0.222 93 N C -0.648 174.884 175.510 0.036 0.000 1.218 93 N CA 0.001 53.068 53.050 0.029 0.000 0.889 93 N CB 1.017 39.532 38.487 0.048 0.000 1.083 93 N HN 0.023 nan 8.380 nan 0.000 0.520 94 A N 2.259 125.090 122.820 0.017 0.000 2.483 94 A HA 0.282 4.592 4.320 -0.016 0.000 0.238 94 A C -1.930 175.674 177.584 0.034 0.000 1.070 94 A CA -0.539 51.512 52.037 0.023 0.000 0.770 94 A CB -0.147 18.856 19.000 0.005 0.000 1.008 94 A HN 0.002 nan 8.150 nan 0.000 0.497 95 P HA 0.160 nan 4.420 nan 0.000 0.273 95 P C -0.393 176.924 177.300 0.028 0.000 1.250 95 P CA -0.424 62.700 63.100 0.041 0.000 0.793 95 P CB 0.372 32.106 31.700 0.056 0.000 1.011 96 K N 1.715 122.129 120.400 0.022 0.000 2.401 96 K HA 0.045 4.356 4.320 -0.016 0.000 0.278 96 K C 0.174 176.786 176.600 0.020 0.000 1.018 96 K CA 0.276 56.573 56.287 0.017 0.000 0.981 96 K CB -0.713 31.795 32.500 0.013 0.000 0.933 96 K HN 0.422 nan 8.250 nan 0.000 0.477 97 N N 1.491 120.201 118.700 0.017 0.000 2.716 97 N HA -0.257 4.473 4.740 -0.016 0.000 0.250 97 N C -0.598 174.925 175.510 0.021 0.000 1.033 97 N CA 0.936 53.996 53.050 0.017 0.000 0.727 97 N CB -1.473 37.023 38.487 0.016 0.000 0.950 97 N HN 0.639 nan 8.380 nan 0.000 0.541 102 P HA -0.033 nan 4.420 nan 0.000 0.210 102 P C 0.019 177.332 177.300 0.021 0.000 1.151 102 P CA 1.397 64.511 63.100 0.023 0.000 0.949 102 P CB 0.146 31.861 31.700 0.026 0.000 0.786 103 K N -3.154 117.259 120.400 0.022 0.000 2.639 103 K HA 0.258 4.568 4.320 -0.016 0.000 0.279 103 K C -1.045 175.569 176.600 0.023 0.000 0.976 103 K CA -0.802 55.498 56.287 0.021 0.000 0.861 103 K CB 0.963 33.476 32.500 0.022 0.000 1.436 103 K HN -0.296 nan 8.250 nan 0.000 0.400 104 R N 1.345 121.859 120.500 0.024 0.000 2.827 104 R HA 0.226 4.557 4.340 -0.016 0.000 0.269 104 R C -2.194 174.125 176.300 0.033 0.000 1.048 104 R CA -1.625 54.490 56.100 0.026 0.000 1.173 104 R CB -0.911 29.405 30.300 0.026 0.000 1.070 104 R HN 0.508 nan 8.270 nan 0.000 0.498 105 P HA 0.093 nan 4.420 nan 0.000 0.274 105 P C -0.659 176.689 177.300 0.080 0.000 1.231 105 P CA -0.293 62.839 63.100 0.052 0.000 0.790 105 P CB 0.497 32.225 31.700 0.047 0.000 0.951 106 E N 1.022 121.298 120.200 0.126 0.000 2.052 106 E HA 0.112 4.452 4.350 -0.016 0.000 0.283 106 E C -0.650 176.037 176.600 0.145 0.000 1.071 106 E CA -0.353 56.123 56.400 0.126 0.000 0.851 106 E CB -0.014 29.773 29.700 0.145 0.000 1.066 106 E HN 0.328 nan 8.360 nan 0.000 0.396 107 T N 6.068 120.676 114.554 0.089 0.000 2.751 107 T HA 0.129 4.470 4.350 -0.016 0.000 0.279 107 T C -0.019 174.704 174.700 0.038 0.000 0.941 107 T CA 0.194 62.341 62.100 0.079 0.000 1.192 107 T CB 0.088 68.981 68.868 0.041 0.000 0.883 107 T HN 0.374 nan 8.240 nan 0.000 0.534 108 R N 1.628 122.164 120.500 0.060 0.000 2.905 108 R HA 0.699 5.030 4.340 -0.016 0.000 0.260 108 R C -0.518 175.674 176.300 -0.181 0.000 1.086 108 R CA -0.995 55.023 56.100 -0.137 0.000 0.978 108 R CB 1.730 31.839 30.300 -0.318 0.000 1.215 108 R HN 0.636 nan 8.270 nan 0.000 0.480 109 S N 0.405 115.849 115.700 -0.427 0.000 2.500 109 S HA 0.740 5.200 4.470 -0.016 0.000 0.301 109 S C -0.862 173.410 174.600 -0.548 0.000 1.092 109 S CA -0.708 57.316 58.200 -0.293 0.000 1.030 109 S CB 0.930 64.003 63.200 -0.212 0.000 1.031 109 S HN 0.371 nan 8.310 nan 0.000 0.483 110 F N 0.214 120.140 119.950 -0.040 0.000 2.588 110 F HA 0.598 5.115 4.527 -0.017 0.000 0.314 110 F C 0.905 176.707 175.800 0.002 0.000 1.069 110 F CA -0.823 57.176 58.000 -0.002 0.000 0.931 110 F CB 2.059 41.104 39.000 0.075 0.000 1.260 110 F HN 0.635 nan 8.300 nan 0.000 0.465 111 T N 1.730 116.419 114.554 0.225 0.000 2.813 111 T HA 0.182 4.522 4.350 -0.016 0.000 0.297 111 T C -1.784 173.068 174.700 0.253 0.000 1.036 111 T CA -1.525 60.681 62.100 0.177 0.000 1.044 111 T CB 1.120 70.076 68.868 0.147 0.000 0.993 111 T HN 0.285 nan 8.240 nan 0.000 0.535 112 P HA -0.057 nan 4.420 nan 0.000 0.216 112 P C 1.511 179.078 177.300 0.445 0.000 1.150 112 P CA 0.700 64.035 63.100 0.392 0.000 0.837 112 P CB 0.184 32.113 31.700 0.383 0.000 0.786 113 E N -0.026 120.351 120.200 0.295 0.000 2.051 113 E HA -0.209 4.132 4.350 -0.016 0.000 0.192 113 E C 1.905 178.638 176.600 0.222 0.000 0.991 113 E CA 1.353 57.897 56.400 0.240 0.000 0.799 113 E CB -0.343 29.451 29.700 0.156 0.000 0.748 113 E HN 0.421 nan 8.360 nan 0.000 0.449 114 E N -0.411 119.914 120.200 0.208 0.000 2.106 114 E HA -0.148 4.192 4.350 -0.016 0.000 0.192 114 E C 1.918 178.548 176.600 0.051 0.000 0.984 114 E CA 0.631 57.126 56.400 0.158 0.000 0.806 114 E CB -0.229 29.631 29.700 0.268 0.000 0.750 114 E HN 0.157 nan 8.360 nan 0.000 0.458 115 F N 0.553 120.476 119.950 -0.045 0.000 2.075 115 F HA -0.170 4.346 4.527 -0.018 0.000 0.297 115 F C 1.646 177.277 175.800 -0.281 0.000 1.113 115 F CA 1.435 59.273 58.000 -0.270 0.000 1.218 115 F CB -0.228 38.558 39.000 -0.357 0.000 0.984 115 F HN -0.090 nan 8.300 nan 0.000 0.472 116 F N -0.608 119.387 119.950 0.075 0.000 2.699 116 F HA -0.049 4.476 4.527 -0.004 0.000 0.298 116 F C 2.680 178.495 175.800 0.024 0.000 1.154 116 F CA 0.908 58.908 58.000 -0.000 0.000 1.457 116 F CB -0.566 38.464 39.000 0.050 0.000 1.106 116 F HN 0.070 nan 8.300 nan 0.000 0.585 117 S N 0.289 116.052 115.700 0.105 0.000 2.377 117 S HA -0.077 4.384 4.470 -0.016 0.000 0.223 117 S C 2.136 176.731 174.600 -0.008 0.000 1.030 117 S CA 0.782 59.024 58.200 0.070 0.000 0.970 117 S CB -0.143 63.086 63.200 0.048 0.000 0.830 117 S HN 0.147 nan 8.310 nan 0.000 0.473 118 I N 1.418 121.901 120.570 -0.145 0.000 2.315 118 I HA -0.054 4.107 4.170 -0.016 0.000 0.248 118 I C 2.083 178.094 176.117 -0.177 0.000 1.117 118 I CA 1.067 62.239 61.300 -0.214 0.000 1.404 118 I CB -1.677 36.083 38.000 -0.401 0.000 1.071 118 I HN 0.400 nan 8.210 nan 0.000 0.419 119 F N 2.169 121.901 119.950 -0.363 0.000 2.075 119 F HA -0.208 4.314 4.527 -0.008 0.000 0.297 119 F C 2.312 178.071 175.800 -0.069 0.000 1.113 119 F CA 1.928 59.774 58.000 -0.258 0.000 1.218 119 F CB -0.457 38.381 39.000 -0.270 0.000 0.984 119 F HN 0.109 nan 8.300 nan 0.000 0.472 120 N N -0.188 118.669 118.700 0.261 0.000 2.166 120 N HA -0.170 4.561 4.740 -0.016 0.000 0.186 120 N C 1.841 177.378 175.510 0.046 0.000 1.019 120 N CA 1.028 54.184 53.050 0.176 0.000 0.856 120 N CB -0.121 38.487 38.487 0.202 0.000 0.993 120 N HN 0.288 nan 8.380 nan 0.000 0.426 121 R N 0.266 120.787 120.500 0.035 0.000 2.115 121 R HA 0.047 4.378 4.340 -0.016 0.000 0.230 121 R C 2.184 178.545 176.300 0.101 0.000 1.111 121 R CA 0.838 56.973 56.100 0.058 0.000 0.976 121 R CB -0.042 30.279 30.300 0.035 0.000 0.870 121 R HN 0.121 nan 8.270 nan 0.000 0.445 122 S N 0.740 116.455 115.700 0.025 0.000 2.368 122 S HA -0.048 4.412 4.470 -0.016 0.000 0.224 122 S C 1.910 176.486 174.600 -0.040 0.000 1.029 122 S CA 0.749 58.993 58.200 0.074 0.000 0.988 122 S CB -0.037 63.122 63.200 -0.069 0.000 0.838 122 S HN 0.141 nan 8.310 nan 0.000 0.462 123 I N 2.519 122.976 120.570 -0.189 0.000 2.163 123 I HA -0.176 3.985 4.170 -0.016 0.000 0.243 123 I C 1.936 178.081 176.117 0.047 0.000 1.085 123 I CA 1.476 62.689 61.300 -0.145 0.000 1.347 123 I CB -1.457 36.413 38.000 -0.216 0.000 1.044 123 I HN 0.221 nan 8.210 nan 0.000 0.408 124 D N 1.032 121.462 120.400 0.051 0.000 2.117 124 D HA -0.122 4.508 4.640 -0.016 0.000 0.197 124 D C 2.272 178.626 176.300 0.090 0.000 0.987 124 D CA 1.592 55.639 54.000 0.079 0.000 0.829 124 D CB -0.115 40.731 40.800 0.076 0.000 0.961 124 D HN 0.312 nan 8.370 nan 0.000 0.460 125 A N 0.471 123.356 122.820 0.108 0.000 1.940 125 A HA -0.195 4.116 4.320 -0.016 0.000 0.219 125 A C 2.093 179.712 177.584 0.059 0.000 1.176 125 A CA 1.056 53.139 52.037 0.077 0.000 0.631 125 A CB -0.999 18.026 19.000 0.043 0.000 0.814 125 A HN 0.261 nan 8.150 nan 0.000 0.446 126 F N 0.830 120.725 119.950 -0.092 0.000 2.171 126 F HA -0.091 4.428 4.527 -0.015 0.000 0.300 126 F C 1.819 177.605 175.800 -0.023 0.000 1.090 126 F CA 1.793 59.726 58.000 -0.113 0.000 1.293 126 F CB -0.092 38.811 39.000 -0.162 0.000 1.013 126 F HN 0.116 nan 8.300 nan 0.000 0.486 127 K N -0.180 120.243 120.400 0.038 0.000 2.555 127 K HA -0.059 4.251 4.320 -0.016 0.000 0.193 127 K C -0.189 176.373 176.600 -0.063 0.000 1.032 127 K CA 0.899 57.167 56.287 -0.031 0.000 1.004 127 K CB -0.140 32.390 32.500 0.051 0.000 0.804 127 K HN 0.370 nan 8.250 nan 0.000 0.496 128 D N -0.612 119.755 120.400 -0.054 0.000 2.672 128 D HA 0.030 4.661 4.640 -0.016 0.000 0.287 128 D C -0.309 175.970 176.300 -0.034 0.000 1.559 128 D CA -0.272 53.704 54.000 -0.041 0.000 0.796 128 D CB -0.041 40.752 40.800 -0.012 0.000 1.181 128 D HN -0.034 nan 8.370 nan 0.000 0.458 137 D N 1.123 121.579 120.400 0.094 0.000 2.299 137 D HA 0.353 4.983 4.640 -0.016 0.000 0.243 137 D C -0.011 176.348 176.300 0.098 0.000 0.982 137 D CA -0.709 53.366 54.000 0.124 0.000 0.924 137 D CB 1.629 42.476 40.800 0.078 0.000 1.238 137 D HN 0.650 nan 8.370 nan 0.000 0.484 138 c N 1.992 120.649 118.600 0.094 0.000 2.758 138 c HA 0.342 4.903 4.570 -0.016 0.000 0.384 138 c C 0.392 174.508 174.090 0.043 0.000 1.197 138 c CA -0.817 55.540 56.329 0.046 0.000 1.337 138 c CB -2.106 40.420 42.510 0.026 0.000 1.996 138 c HN 0.222 nan 8.230 nan 0.000 0.579 139 V N 5.051 124.989 119.914 0.040 0.000 2.604 139 V HA 0.642 4.753 4.120 -0.016 0.000 0.305 139 V C -0.046 176.066 176.094 0.029 0.000 1.043 139 V CA -0.429 61.890 62.300 0.033 0.000 0.888 139 V CB 1.825 33.666 31.823 0.031 0.000 0.995 139 V HN 0.663 nan 8.190 nan 0.000 0.429 140 L N 3.399 124.637 121.223 0.025 0.000 2.409 140 L HA 0.698 5.029 4.340 -0.016 0.000 0.262 140 L C 0.235 177.116 176.870 0.019 0.000 0.992 140 L CA -0.456 54.397 54.840 0.021 0.000 0.817 140 L CB 2.444 44.515 42.059 0.020 0.000 1.350 140 L HN 1.015 nan 8.230 nan 0.000 0.411 141 S N 0.000 115.710 115.700 0.017 0.000 2.498 141 S HA 0.000 4.460 4.470 -0.016 0.000 0.327 141 S CA 0.000 58.209 58.200 0.015 0.000 1.107 141 S CB 0.000 63.209 63.200 0.014 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517