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 3lrd_1_B DATA FIRST_RESID 6 DATA SEQUENCE HTTPWTNPGL AENFMNSFMQ GLSSMPGFTA SQLDNMSTIA QSMVQSIQSL DATA SEQUENCE AAQGRTSPNK LQALNMAFAS SMAEIAASQE GGGSLSTKTS SIASAMSNAF DATA SEQUENCE LQTTGVVNQP FINEITQLVS MFAQAG 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.322 175.328 -0.009 0.000 0.993 6 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 6 H CB 0.000 29.762 29.762 0.001 0.000 1.292 7 T N -2.230 112.348 114.554 0.040 0.000 3.044 7 T HA 0.134 4.484 4.350 0.001 0.000 0.260 7 T C 1.036 175.727 174.700 -0.016 0.000 1.019 7 T CA 0.375 62.483 62.100 0.013 0.000 0.921 7 T CB 0.795 69.658 68.868 -0.009 0.000 1.053 7 T HN 0.405 nan 8.240 nan 0.000 0.533 8 T N -1.693 112.843 114.554 -0.030 0.000 2.887 8 T HA 0.566 4.916 4.350 0.001 0.000 0.292 8 T C -2.584 172.068 174.700 -0.080 0.000 1.087 8 T CA -1.910 60.130 62.100 -0.101 0.000 1.009 8 T CB 1.889 70.622 68.868 -0.224 0.000 1.203 8 T HN -0.333 nan 8.240 nan 0.000 0.518 9 P HA 0.008 nan 4.420 nan 0.000 0.221 9 P C 0.497 177.842 177.300 0.076 0.000 1.145 9 P CA 0.792 63.823 63.100 -0.115 0.000 0.795 9 P CB -0.056 31.436 31.700 -0.347 0.000 0.775 10 W N -0.368 120.840 121.300 -0.154 0.000 3.139 10 W HA 0.187 4.847 4.660 0.001 0.000 0.260 10 W C 1.310 177.790 176.519 -0.065 0.000 1.312 10 W CA 1.076 58.339 57.345 -0.137 0.000 1.606 10 W CB -1.476 27.889 29.460 -0.159 0.000 1.118 10 W HN 0.137 nan 8.180 nan 0.000 0.675 11 T N -4.441 110.206 114.554 0.155 0.000 3.009 11 T HA 0.144 4.495 4.350 0.001 0.000 0.267 11 T C 0.149 174.979 174.700 0.216 0.000 0.942 11 T CA -0.125 62.064 62.100 0.148 0.000 0.883 11 T CB 0.018 68.925 68.868 0.064 0.000 1.192 11 T HN -0.105 nan 8.240 nan 0.000 0.524 12 N N 1.723 120.501 118.700 0.130 0.000 2.491 12 N HA 0.367 5.108 4.740 0.001 0.000 0.274 12 N C -2.614 172.921 175.510 0.040 0.000 1.023 12 N CA -2.022 51.084 53.050 0.092 0.000 0.902 12 N CB 2.635 41.171 38.487 0.082 0.000 1.267 12 N HN -0.183 nan 8.380 nan 0.000 0.503 13 P HA -0.047 nan 4.420 nan 0.000 0.216 13 P C 1.252 178.551 177.300 -0.002 0.000 1.153 13 P CA 1.314 64.416 63.100 0.005 0.000 0.858 13 P CB 0.152 31.848 31.700 -0.008 0.000 0.789 14 G N -0.327 108.470 108.800 -0.005 0.000 2.442 14 G HA2 -0.226 3.734 3.960 0.001 0.000 0.219 14 G HA3 -0.226 3.734 3.960 0.001 0.000 0.219 14 G C 1.500 176.402 174.900 0.003 0.000 1.141 14 G CA 0.562 45.659 45.100 -0.005 0.000 0.763 14 G HN 0.233 nan 8.290 nan 0.000 0.554 15 L N 0.411 121.640 121.223 0.011 0.000 2.109 15 L HA 0.046 4.386 4.340 0.001 0.000 0.207 15 L C 3.396 180.283 176.870 0.029 0.000 1.086 15 L CA 0.727 55.579 54.840 0.020 0.000 0.760 15 L CB -0.376 41.692 42.059 0.016 0.000 0.910 15 L HN 0.308 nan 8.230 nan 0.000 0.437 16 A N 0.413 123.238 122.820 0.009 0.000 1.883 16 A HA -0.250 4.070 4.320 0.001 0.000 0.217 16 A C 2.129 179.704 177.584 -0.015 0.000 1.186 16 A CA 1.892 53.924 52.037 -0.009 0.000 0.624 16 A CB -0.459 18.533 19.000 -0.014 0.000 0.822 16 A HN 0.445 nan 8.150 nan 0.000 0.444 17 E N -0.428 119.760 120.200 -0.021 0.000 2.051 17 E HA -0.210 4.141 4.350 0.001 0.000 0.192 17 E C 2.112 178.695 176.600 -0.028 0.000 0.991 17 E CA 1.049 57.427 56.400 -0.036 0.000 0.799 17 E CB -0.242 29.445 29.700 -0.023 0.000 0.748 17 E HN 0.607 nan 8.360 nan 0.000 0.449 18 N N 0.625 119.323 118.700 -0.004 0.000 2.061 18 N HA -0.211 4.530 4.740 0.001 0.000 0.193 18 N C 1.669 177.173 175.510 -0.009 0.000 1.030 18 N CA 1.171 54.218 53.050 -0.004 0.000 0.856 18 N CB -0.288 38.204 38.487 0.009 0.000 1.023 18 N HN 0.111 nan 8.380 nan 0.000 0.424 19 F N 1.214 121.085 119.950 -0.132 0.000 2.095 19 F HA -0.144 4.384 4.527 0.001 0.000 0.298 19 F C 2.478 178.172 175.800 -0.177 0.000 1.104 19 F CA 1.655 59.553 58.000 -0.171 0.000 1.232 19 F CB -0.213 38.643 39.000 -0.239 0.000 0.987 19 F HN 0.039 nan 8.300 nan 0.000 0.475 20 M N -0.155 119.374 119.600 -0.117 0.000 2.156 20 M HA -0.194 4.287 4.480 0.001 0.000 0.264 20 M C 1.835 178.075 176.300 -0.100 0.000 1.067 20 M CA 1.279 56.329 55.300 -0.417 0.000 1.131 20 M CB -0.570 31.575 32.600 -0.759 0.000 1.368 20 M HN 0.106 nan 8.290 nan 0.000 0.416 21 N N 0.274 118.932 118.700 -0.070 0.000 2.166 21 N HA -0.090 4.651 4.740 0.001 0.000 0.186 21 N C 1.784 177.276 175.510 -0.030 0.000 1.019 21 N CA 1.477 54.514 53.050 -0.021 0.000 0.856 21 N CB -0.350 38.122 38.487 -0.026 0.000 0.993 21 N HN 0.235 nan 8.380 nan 0.000 0.426 22 S N 0.643 116.294 115.700 -0.082 0.000 2.368 22 S HA -0.054 4.416 4.470 0.001 0.000 0.224 22 S C 1.681 176.204 174.600 -0.130 0.000 1.029 22 S CA 0.378 58.507 58.200 -0.118 0.000 0.988 22 S CB -0.372 62.726 63.200 -0.170 0.000 0.838 22 S HN 0.377 nan 8.310 nan 0.000 0.462 23 F N 2.517 122.301 119.950 -0.277 0.000 2.065 23 F HA -0.206 4.322 4.527 0.001 0.000 0.298 23 F C 2.181 177.955 175.800 -0.044 0.000 1.112 23 F CA 1.551 59.449 58.000 -0.171 0.000 1.212 23 F CB -0.301 38.678 39.000 -0.036 0.000 0.975 23 F HN 0.078 nan 8.300 nan 0.000 0.476 24 M N 0.318 119.939 119.600 0.035 0.000 2.117 24 M HA -0.251 4.229 4.480 0.001 0.000 0.262 24 M C 2.321 178.528 176.300 -0.155 0.000 1.065 24 M CA 1.723 56.981 55.300 -0.070 0.000 1.114 24 M CB -1.594 31.062 32.600 0.095 0.000 1.361 24 M HN 0.414 nan 8.290 nan 0.000 0.408 25 Q N -0.480 119.255 119.800 -0.108 0.000 2.077 25 Q HA -0.158 4.183 4.340 0.001 0.000 0.206 25 Q C 1.968 177.886 176.000 -0.137 0.000 0.989 25 Q CA 2.086 57.831 55.803 -0.097 0.000 0.853 25 Q CB -0.349 28.347 28.738 -0.071 0.000 0.907 25 Q HN 0.594 nan 8.270 nan 0.000 0.418 26 G N 0.756 109.442 108.800 -0.189 0.000 2.404 26 G HA2 -0.259 3.701 3.960 0.001 0.000 0.215 26 G HA3 -0.259 3.701 3.960 0.001 0.000 0.215 26 G C 1.314 176.071 174.900 -0.238 0.000 1.174 26 G CA 0.726 45.710 45.100 -0.193 0.000 0.780 26 G HN 0.367 nan 8.290 nan 0.000 0.537 27 L N 1.920 122.894 121.223 -0.415 0.000 2.127 27 L HA -0.080 4.261 4.340 0.001 0.000 0.211 27 L C 3.095 179.840 176.870 -0.208 0.000 1.089 27 L CA 2.201 56.801 54.840 -0.400 0.000 0.757 27 L CB -0.370 41.270 42.059 -0.697 0.000 0.899 27 L HN 0.361 nan 8.230 nan 0.000 0.434 28 S N -1.958 113.640 115.700 -0.170 0.000 2.469 28 S HA -0.114 4.357 4.470 0.001 0.000 0.238 28 S C 1.681 176.252 174.600 -0.049 0.000 0.998 28 S CA 0.905 59.050 58.200 -0.091 0.000 0.957 28 S CB -0.732 62.424 63.200 -0.074 0.000 0.764 28 S HN 0.610 nan 8.310 nan 0.000 0.514 29 S N -0.092 115.575 115.700 -0.055 0.000 2.582 29 S HA 0.499 4.970 4.470 0.001 0.000 0.234 29 S C 0.150 174.745 174.600 -0.009 0.000 0.961 29 S CA -0.746 57.437 58.200 -0.027 0.000 0.953 29 S CB -0.415 62.766 63.200 -0.031 0.000 0.800 29 S HN 0.467 nan 8.310 nan 0.000 0.471 30 M N 2.453 122.056 119.600 0.004 0.000 2.598 30 M HA 0.558 5.039 4.480 0.001 0.000 0.317 30 M C -2.590 173.763 176.300 0.089 0.000 1.179 30 M CA -2.225 53.098 55.300 0.038 0.000 0.936 30 M CB 1.958 34.578 32.600 0.034 0.000 1.713 30 M HN -0.020 nan 8.290 nan 0.000 0.460 31 P HA 0.365 nan 4.420 nan 0.000 0.276 31 P C 0.421 177.732 177.300 0.018 0.000 1.261 31 P CA 0.101 63.227 63.100 0.044 0.000 0.800 31 P CB 0.894 32.596 31.700 0.005 0.000 1.066 32 G N -1.279 107.472 108.800 -0.082 0.000 2.213 32 G HA2 -0.176 3.785 3.960 0.001 0.000 0.226 32 G HA3 -0.176 3.785 3.960 0.001 0.000 0.226 32 G C -0.343 174.267 174.900 -0.484 0.000 0.992 32 G CA -0.446 44.465 45.100 -0.315 0.000 0.632 32 G HN 0.406 nan 8.290 nan 0.000 0.511 33 F N 2.153 122.103 119.950 0.001 0.000 2.495 33 F HA 0.617 5.144 4.527 0.000 0.000 0.327 33 F C 1.103 176.905 175.800 0.002 0.000 1.103 33 F CA -0.107 57.896 58.000 0.004 0.000 0.949 33 F CB 1.793 40.795 39.000 0.005 0.000 1.142 33 F HN 0.205 nan 8.300 nan 0.000 0.457 34 T N -0.552 114.106 114.554 0.174 0.000 2.802 34 T HA 0.331 4.682 4.350 0.001 0.000 0.305 34 T C 1.259 176.025 174.700 0.111 0.000 1.053 34 T CA -0.145 62.020 62.100 0.108 0.000 1.058 34 T CB 1.180 70.094 68.868 0.076 0.000 0.988 34 T HN 0.731 nan 8.240 nan 0.000 0.539 35 A N 0.999 123.859 122.820 0.068 0.000 1.940 35 A HA -0.034 4.286 4.320 0.001 0.000 0.219 35 A C 2.724 180.337 177.584 0.047 0.000 1.176 35 A CA 2.110 54.177 52.037 0.050 0.000 0.631 35 A CB -1.434 17.585 19.000 0.033 0.000 0.814 35 A HN 0.938 nan 8.150 nan 0.000 0.446 36 S N -0.805 114.925 115.700 0.050 0.000 2.356 36 S HA -0.240 4.231 4.470 0.001 0.000 0.223 36 S C 2.168 176.799 174.600 0.053 0.000 1.032 36 S CA 1.761 59.988 58.200 0.044 0.000 1.005 36 S CB -0.374 62.851 63.200 0.041 0.000 0.867 36 S HN 0.684 nan 8.310 nan 0.000 0.449 37 Q N 0.422 120.275 119.800 0.088 0.000 2.030 37 Q HA -0.083 4.257 4.340 0.001 0.000 0.204 37 Q C 2.337 178.356 176.000 0.033 0.000 0.986 37 Q CA 1.881 57.751 55.803 0.113 0.000 0.843 37 Q CB -0.382 28.522 28.738 0.277 0.000 0.904 37 Q HN 0.508 nan 8.270 nan 0.000 0.420 38 L N 0.404 121.640 121.223 0.022 0.000 2.042 38 L HA -0.246 4.094 4.340 0.001 0.000 0.210 38 L C 2.137 178.995 176.870 -0.020 0.000 1.076 38 L CA 1.446 56.258 54.840 -0.047 0.000 0.749 38 L CB -0.434 41.613 42.059 -0.019 0.000 0.893 38 L HN 0.316 nan 8.230 nan 0.000 0.432 39 D N -0.053 120.351 120.400 0.006 0.000 2.092 39 D HA -0.215 4.426 4.640 0.001 0.000 0.193 39 D C 1.908 178.216 176.300 0.013 0.000 0.994 39 D CA 1.491 55.498 54.000 0.011 0.000 0.828 39 D CB 0.088 40.898 40.800 0.017 0.000 0.963 39 D HN 0.162 nan 8.370 nan 0.000 0.450 40 N N -0.369 118.339 118.700 0.013 0.000 2.069 40 N HA -0.140 4.600 4.740 0.001 0.000 0.191 40 N C 1.875 177.390 175.510 0.008 0.000 1.031 40 N CA 1.016 54.073 53.050 0.013 0.000 0.852 40 N CB -0.319 38.178 38.487 0.016 0.000 1.018 40 N HN 0.378 nan 8.380 nan 0.000 0.423 41 M N -0.229 119.365 119.600 -0.010 0.000 2.117 41 M HA -0.082 4.399 4.480 0.001 0.000 0.262 41 M C 2.297 178.629 176.300 0.055 0.000 1.065 41 M CA 1.074 56.369 55.300 -0.008 0.000 1.114 41 M CB -0.256 32.301 32.600 -0.072 0.000 1.361 41 M HN 0.063 nan 8.290 nan 0.000 0.408 42 S N -0.431 115.293 115.700 0.040 0.000 2.368 42 S HA -0.146 4.325 4.470 0.001 0.000 0.225 42 S C 1.877 176.521 174.600 0.072 0.000 1.030 42 S CA 1.925 60.164 58.200 0.064 0.000 0.999 42 S CB -0.267 62.952 63.200 0.031 0.000 0.844 42 S HN 0.456 nan 8.310 nan 0.000 0.459 43 T N 2.358 116.942 114.554 0.050 0.000 2.708 43 T HA 0.024 4.375 4.350 0.001 0.000 0.266 43 T C 1.702 176.440 174.700 0.063 0.000 1.037 43 T CA 1.554 63.682 62.100 0.046 0.000 1.146 43 T CB -0.353 68.533 68.868 0.031 0.000 0.865 43 T HN 0.403 nan 8.240 nan 0.000 0.435 44 I N 1.286 121.897 120.570 0.069 0.000 2.179 44 I HA -0.181 3.990 4.170 0.001 0.000 0.242 44 I C 2.925 179.145 176.117 0.173 0.000 1.088 44 I CA 1.132 62.485 61.300 0.089 0.000 1.357 44 I CB -0.522 37.508 38.000 0.049 0.000 1.051 44 I HN 0.185 nan 8.210 nan 0.000 0.409 45 A N 0.177 123.146 122.820 0.249 0.000 1.883 45 A HA -0.311 4.009 4.320 0.001 0.000 0.217 45 A C 2.344 180.032 177.584 0.174 0.000 1.186 45 A CA 2.070 54.332 52.037 0.375 0.000 0.624 45 A CB -0.836 18.436 19.000 0.453 0.000 0.822 45 A HN 0.533 nan 8.150 nan 0.000 0.444 46 Q N 0.256 120.126 119.800 0.118 0.000 2.096 46 Q HA -0.202 4.138 4.340 0.001 0.000 0.204 46 Q C 2.282 178.316 176.000 0.056 0.000 0.982 46 Q CA 2.515 58.358 55.803 0.067 0.000 0.850 46 Q CB -0.248 28.521 28.738 0.051 0.000 0.901 46 Q HN 0.780 nan 8.270 nan 0.000 0.422 47 S N -0.281 115.458 115.700 0.065 0.000 2.382 47 S HA -0.144 4.327 4.470 0.001 0.000 0.228 47 S C 1.991 176.625 174.600 0.057 0.000 1.027 47 S CA 1.182 59.414 58.200 0.053 0.000 0.991 47 S CB -0.231 62.997 63.200 0.047 0.000 0.823 47 S HN 0.339 nan 8.310 nan 0.000 0.469 48 M N 1.169 120.821 119.600 0.086 0.000 2.132 48 M HA 0.042 4.523 4.480 0.001 0.000 0.263 48 M C 2.367 178.683 176.300 0.028 0.000 1.065 48 M CA 0.946 56.294 55.300 0.079 0.000 1.122 48 M CB -1.377 31.317 32.600 0.156 0.000 1.365 48 M HN 0.278 nan 8.290 nan 0.000 0.411 49 V N 0.462 120.384 119.914 0.013 0.000 2.343 49 V HA -0.280 3.841 4.120 0.001 0.000 0.247 49 V C 2.345 178.439 176.094 0.000 0.000 1.051 49 V CA 1.699 63.992 62.300 -0.012 0.000 1.036 49 V CB -0.758 31.056 31.823 -0.015 0.000 0.654 49 V HN 0.527 nan 8.190 nan 0.000 0.451 50 Q N -0.516 119.291 119.800 0.011 0.000 2.123 50 Q HA -0.147 4.194 4.340 0.001 0.000 0.199 50 Q C 2.522 178.527 176.000 0.008 0.000 0.966 50 Q CA 1.639 57.447 55.803 0.009 0.000 0.845 50 Q CB -0.239 28.507 28.738 0.014 0.000 0.907 50 Q HN 0.675 nan 8.270 nan 0.000 0.439 51 S N 0.554 116.262 115.700 0.013 0.000 2.368 51 S HA -0.116 4.354 4.470 0.001 0.000 0.224 51 S C 1.902 176.506 174.600 0.007 0.000 1.029 51 S CA 0.766 58.974 58.200 0.012 0.000 0.988 51 S CB -0.163 63.049 63.200 0.020 0.000 0.838 51 S HN 0.330 nan 8.310 nan 0.000 0.462 52 I N 1.137 121.709 120.570 0.003 0.000 2.315 52 I HA -0.179 3.991 4.170 0.001 0.000 0.248 52 I C 2.895 179.010 176.117 -0.004 0.000 1.117 52 I CA 1.263 62.561 61.300 -0.002 0.000 1.404 52 I CB -0.421 37.574 38.000 -0.009 0.000 1.071 52 I HN 0.419 nan 8.210 nan 0.000 0.419 53 Q N 0.227 120.024 119.800 -0.004 0.000 2.061 53 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 53 Q C 2.443 178.441 176.000 -0.004 0.000 0.984 53 Q CA 2.040 57.840 55.803 -0.005 0.000 0.846 53 Q CB -0.136 28.599 28.738 -0.004 0.000 0.902 53 Q HN 0.417 nan 8.270 nan 0.000 0.421 54 S N 0.817 116.516 115.700 -0.001 0.000 2.356 54 S HA -0.112 4.358 4.470 0.001 0.000 0.223 54 S C 1.943 176.542 174.600 -0.002 0.000 1.032 54 S CA 0.959 59.158 58.200 -0.001 0.000 1.005 54 S CB -0.222 62.979 63.200 0.001 0.000 0.867 54 S HN 0.266 nan 8.310 nan 0.000 0.449 55 L N 1.025 122.248 121.223 -0.001 0.000 2.056 55 L HA -0.104 4.237 4.340 0.001 0.000 0.207 55 L C 2.793 179.661 176.870 -0.005 0.000 1.078 55 L CA 1.124 55.963 54.840 -0.002 0.000 0.749 55 L CB -0.695 41.364 42.059 0.000 0.000 0.901 55 L HN 0.321 nan 8.230 nan 0.000 0.433 56 A N 0.171 122.987 122.820 -0.007 0.000 1.902 56 A HA -0.181 4.140 4.320 0.001 0.000 0.217 56 A C 2.525 180.101 177.584 -0.014 0.000 1.181 56 A CA 1.666 53.695 52.037 -0.012 0.000 0.623 56 A CB -0.716 18.275 19.000 -0.015 0.000 0.818 56 A HN 0.396 nan 8.150 nan 0.000 0.443 57 A N -1.070 121.743 122.820 -0.011 0.000 2.024 57 A HA -0.198 4.123 4.320 0.001 0.000 0.220 57 A C 1.974 179.552 177.584 -0.009 0.000 1.164 57 A CA 1.609 53.639 52.037 -0.011 0.000 0.643 57 A CB -0.390 18.605 19.000 -0.008 0.000 0.806 57 A HN 0.661 nan 8.150 nan 0.000 0.451 58 Q N -1.843 117.952 119.800 -0.008 0.000 2.319 58 Q HA 0.254 4.594 4.340 0.001 0.000 0.202 58 Q C 0.951 176.947 176.000 -0.006 0.000 0.896 58 Q CA 0.278 56.078 55.803 -0.006 0.000 0.942 58 Q CB 0.302 29.038 28.738 -0.003 0.000 1.083 58 Q HN 0.846 nan 8.270 nan 0.000 0.510 59 G N 2.037 110.832 108.800 -0.009 0.000 2.179 59 G HA2 -0.328 3.632 3.960 0.001 0.000 0.257 59 G HA3 -0.328 3.632 3.960 0.001 0.000 0.257 59 G C 0.499 175.397 174.900 -0.004 0.000 1.010 59 G CA 0.355 45.450 45.100 -0.009 0.000 0.736 59 G HN 0.336 nan 8.290 nan 0.000 0.513 60 R N 0.221 120.720 120.500 -0.002 0.000 2.507 60 R HA 0.228 4.569 4.340 0.001 0.000 0.298 60 R C 1.073 177.375 176.300 0.003 0.000 0.999 60 R CA 0.620 56.720 56.100 0.001 0.000 1.082 60 R CB 0.345 30.645 30.300 0.000 0.000 1.246 60 R HN 0.523 nan 8.270 nan 0.000 0.553 61 T N -1.259 113.298 114.554 0.005 0.000 2.934 61 T HA 0.590 4.941 4.350 0.001 0.000 0.283 61 T C 0.254 174.968 174.700 0.023 0.000 1.005 61 T CA -0.657 61.450 62.100 0.011 0.000 1.041 61 T CB 1.963 70.837 68.868 0.011 0.000 1.042 61 T HN 0.095 nan 8.240 nan 0.000 0.505 62 S N 0.362 116.080 115.700 0.030 0.000 2.625 62 S HA 0.555 5.025 4.470 0.001 0.000 0.271 62 S C -2.617 172.010 174.600 0.045 0.000 1.161 62 S CA -1.382 56.845 58.200 0.044 0.000 0.820 62 S CB 1.254 64.470 63.200 0.027 0.000 1.137 62 S HN 0.382 nan 8.310 nan 0.000 0.470 63 P HA -0.118 nan 4.420 nan 0.000 0.216 63 P C 1.129 178.433 177.300 0.006 0.000 1.157 63 P CA 1.417 64.542 63.100 0.042 0.000 0.880 63 P CB -0.080 31.638 31.700 0.031 0.000 0.791 64 N N -0.584 118.113 118.700 -0.005 0.000 2.120 64 N HA -0.124 4.617 4.740 0.001 0.000 0.188 64 N C 1.533 177.018 175.510 -0.040 0.000 1.024 64 N CA 1.262 54.294 53.050 -0.029 0.000 0.852 64 N CB -0.399 38.076 38.487 -0.021 0.000 1.003 64 N HN 0.256 nan 8.380 nan 0.000 0.424 65 K N 0.626 121.013 120.400 -0.021 0.000 2.097 65 K HA 0.037 4.358 4.320 0.001 0.000 0.205 65 K C 2.152 178.734 176.600 -0.031 0.000 1.050 65 K CA 0.553 56.827 56.287 -0.022 0.000 0.938 65 K CB -0.077 32.419 32.500 -0.007 0.000 0.718 65 K HN 0.106 nan 8.250 nan 0.000 0.442 66 L N 1.070 122.281 121.223 -0.019 0.000 2.056 66 L HA -0.210 4.131 4.340 0.001 0.000 0.207 66 L C 2.527 179.343 176.870 -0.090 0.000 1.078 66 L CA 1.264 56.094 54.840 -0.017 0.000 0.749 66 L CB -0.329 41.751 42.059 0.035 0.000 0.901 66 L HN 0.252 nan 8.230 nan 0.000 0.433 67 Q N -0.345 119.362 119.800 -0.155 0.000 2.077 67 Q HA -0.253 4.088 4.340 0.001 0.000 0.206 67 Q C 2.387 178.199 176.000 -0.313 0.000 0.989 67 Q CA 1.938 57.504 55.803 -0.395 0.000 0.853 67 Q CB -0.306 28.223 28.738 -0.348 0.000 0.907 67 Q HN 0.578 nan 8.270 nan 0.000 0.418 68 A N 0.504 123.224 122.820 -0.166 0.000 1.930 68 A HA -0.129 4.191 4.320 0.001 0.000 0.217 68 A C 2.037 179.586 177.584 -0.058 0.000 1.175 68 A CA 0.994 52.970 52.037 -0.102 0.000 0.627 68 A CB -0.547 18.416 19.000 -0.062 0.000 0.815 68 A HN 0.285 nan 8.150 nan 0.000 0.443 69 L N -0.321 120.874 121.223 -0.047 0.000 2.093 69 L HA -0.165 4.175 4.340 0.001 0.000 0.208 69 L C 2.358 179.250 176.870 0.036 0.000 1.085 69 L CA 1.049 55.890 54.840 0.002 0.000 0.755 69 L CB -0.531 41.529 42.059 0.001 0.000 0.904 69 L HN 0.446 nan 8.230 nan 0.000 0.435 70 N N -0.165 118.517 118.700 -0.029 0.000 2.188 70 N HA -0.201 4.540 4.740 0.001 0.000 0.184 70 N C 1.874 177.474 175.510 0.150 0.000 1.018 70 N CA 1.363 54.423 53.050 0.017 0.000 0.858 70 N CB -0.043 38.363 38.487 -0.136 0.000 0.989 70 N HN 0.227 nan 8.380 nan 0.000 0.426 71 M N 1.465 121.087 119.600 0.038 0.000 2.175 71 M HA 0.029 4.510 4.480 0.001 0.000 0.264 71 M C 1.963 178.331 176.300 0.112 0.000 1.063 71 M CA 0.955 56.326 55.300 0.119 0.000 1.119 71 M CB -0.386 32.227 32.600 0.021 0.000 1.377 71 M HN 0.097 nan 8.290 nan 0.000 0.415 72 A N -0.258 122.614 122.820 0.088 0.000 1.883 72 A HA -0.185 4.135 4.320 0.001 0.000 0.217 72 A C 2.131 179.782 177.584 0.110 0.000 1.186 72 A CA 1.906 53.993 52.037 0.083 0.000 0.624 72 A CB -1.401 17.639 19.000 0.067 0.000 0.822 72 A HN 0.654 nan 8.150 nan 0.000 0.444 73 F N 1.063 121.025 119.950 0.020 0.000 2.069 73 F HA -0.105 4.423 4.527 0.002 0.000 0.298 73 F C 2.511 178.302 175.800 -0.016 0.000 1.113 73 F CA 1.600 59.606 58.000 0.009 0.000 1.214 73 F CB -0.614 38.401 39.000 0.026 0.000 0.978 73 F HN 0.239 nan 8.300 nan 0.000 0.474 74 A N -0.369 122.431 122.820 -0.034 0.000 1.902 74 A HA -0.143 4.178 4.320 0.001 0.000 0.217 74 A C 2.317 179.806 177.584 -0.157 0.000 1.181 74 A CA 1.963 53.883 52.037 -0.195 0.000 0.623 74 A CB -1.294 17.761 19.000 0.091 0.000 0.818 74 A HN 0.479 nan 8.150 nan 0.000 0.443 75 S N 0.580 116.271 115.700 -0.015 0.000 2.368 75 S HA -0.180 4.291 4.470 0.001 0.000 0.225 75 S C 2.339 176.992 174.600 0.089 0.000 1.030 75 S CA 1.739 60.014 58.200 0.126 0.000 0.999 75 S CB -0.483 62.826 63.200 0.181 0.000 0.844 75 S HN 0.915 nan 8.310 nan 0.000 0.459 76 S N 1.696 117.364 115.700 -0.053 0.000 2.402 76 S HA -0.039 4.432 4.470 0.001 0.000 0.229 76 S C 1.864 176.390 174.600 -0.123 0.000 1.021 76 S CA 0.903 59.047 58.200 -0.094 0.000 0.974 76 S CB -0.410 62.735 63.200 -0.092 0.000 0.800 76 S HN 0.247 nan 8.310 nan 0.000 0.484 77 M N 2.070 121.522 119.600 -0.246 0.000 2.099 77 M HA 0.159 4.640 4.480 0.001 0.000 0.262 77 M C 2.752 179.045 176.300 -0.012 0.000 1.067 77 M CA 1.575 56.750 55.300 -0.209 0.000 1.124 77 M CB -2.000 30.346 32.600 -0.423 0.000 1.353 77 M HN 0.530 nan 8.290 nan 0.000 0.410 78 A N -0.048 122.793 122.820 0.035 0.000 1.940 78 A HA -0.188 4.133 4.320 0.001 0.000 0.219 78 A C 2.238 180.003 177.584 0.302 0.000 1.176 78 A CA 1.792 53.928 52.037 0.165 0.000 0.631 78 A CB -0.678 18.401 19.000 0.131 0.000 0.814 78 A HN 0.488 nan 8.150 nan 0.000 0.446 79 E N 0.087 120.441 120.200 0.256 0.000 2.077 79 E HA -0.160 4.191 4.350 0.001 0.000 0.193 79 E C 1.912 178.543 176.600 0.052 0.000 0.989 79 E CA 1.295 57.730 56.400 0.058 0.000 0.800 79 E CB -0.260 29.303 29.700 -0.227 0.000 0.746 79 E HN 0.641 nan 8.360 nan 0.000 0.452 80 I N 1.043 121.645 120.570 0.054 0.000 2.142 80 I HA -0.289 3.882 4.170 0.001 0.000 0.240 80 I C 2.635 178.848 176.117 0.160 0.000 1.078 80 I CA 1.336 62.681 61.300 0.075 0.000 1.343 80 I CB -0.424 37.607 38.000 0.051 0.000 1.046 80 I HN 0.072 nan 8.210 nan 0.000 0.405 81 A N 0.555 123.523 122.820 0.248 0.000 1.903 81 A HA -0.295 4.026 4.320 0.001 0.000 0.219 81 A C 2.475 180.161 177.584 0.169 0.000 1.191 81 A CA 2.453 54.687 52.037 0.329 0.000 0.638 81 A CB -1.127 18.105 19.000 0.386 0.000 0.823 81 A HN 0.476 nan 8.150 nan 0.000 0.451 82 A N -1.688 121.228 122.820 0.160 0.000 1.929 82 A HA 0.074 4.395 4.320 0.001 0.000 0.216 82 A C 2.338 179.973 177.584 0.086 0.000 1.176 82 A CA 2.002 54.117 52.037 0.129 0.000 0.628 82 A CB -0.393 18.732 19.000 0.208 0.000 0.816 82 A HN 0.462 nan 8.150 nan 0.000 0.444 83 S N -1.569 114.173 115.700 0.070 0.000 2.499 83 S HA 0.105 4.576 4.470 0.001 0.000 0.225 83 S C 0.936 175.555 174.600 0.032 0.000 1.050 83 S CA -0.265 57.955 58.200 0.034 0.000 0.928 83 S CB 0.055 63.254 63.200 -0.002 0.000 0.803 83 S HN 0.665 nan 8.310 nan 0.000 0.506 84 Q N 2.248 122.078 119.800 0.049 0.000 2.295 84 Q HA 0.163 4.504 4.340 0.001 0.000 0.259 84 Q C -0.487 175.538 176.000 0.042 0.000 0.976 84 Q CA -0.093 55.738 55.803 0.047 0.000 0.923 84 Q CB 0.512 29.288 28.738 0.065 0.000 1.185 84 Q HN 0.255 nan 8.270 nan 0.000 0.410 85 E N 2.456 122.672 120.200 0.026 0.000 2.465 85 E HA 0.254 4.605 4.350 0.001 0.000 0.260 85 E C -0.209 176.401 176.600 0.018 0.000 0.980 85 E CA 1.333 57.743 56.400 0.017 0.000 0.927 85 E CB 0.318 30.026 29.700 0.013 0.000 0.934 85 E HN 0.851 nan 8.360 nan 0.000 0.459 86 G N 1.766 110.568 108.800 0.003 0.000 2.440 86 G HA2 0.379 4.340 3.960 0.001 0.000 0.684 86 G HA3 0.379 4.340 3.960 0.001 0.000 0.684 86 G C 0.194 175.078 174.900 -0.027 0.000 1.309 86 G CA -0.622 44.476 45.100 -0.003 0.000 0.931 86 G HN 1.235 nan 8.290 nan 0.000 0.612 87 G N -1.082 107.698 108.800 -0.033 0.000 2.584 87 G HA2 0.478 4.439 3.960 0.001 0.000 0.229 87 G HA3 0.478 4.439 3.960 0.001 0.000 0.229 87 G C 1.233 176.075 174.900 -0.097 0.000 1.320 87 G CA 0.942 46.002 45.100 -0.067 0.000 0.891 87 G HN 2.495 nan 8.290 nan 0.000 0.573 88 G N -0.516 108.194 108.800 -0.151 0.000 2.489 88 G HA2 0.654 4.614 3.960 0.001 0.000 0.271 88 G HA3 0.654 4.614 3.960 0.001 0.000 0.271 88 G C 0.955 175.774 174.900 -0.135 0.000 1.427 88 G CA 1.248 46.270 45.100 -0.131 0.000 1.057 88 G HN 2.203 nan 8.290 nan 0.000 0.532 89 S N -1.106 114.528 115.700 -0.110 0.000 2.585 89 S HA 0.109 4.580 4.470 0.001 0.000 0.273 89 S C 1.442 175.978 174.600 -0.107 0.000 1.339 89 S CA -0.474 57.674 58.200 -0.086 0.000 1.028 89 S CB 1.325 64.490 63.200 -0.058 0.000 0.906 89 S HN 0.558 nan 8.310 nan 0.000 0.528 90 L N 2.571 123.750 121.223 -0.074 0.000 2.137 90 L HA -0.149 4.191 4.340 0.001 0.000 0.213 90 L C 2.688 179.530 176.870 -0.048 0.000 1.085 90 L CA 2.549 57.355 54.840 -0.057 0.000 0.760 90 L CB -1.209 40.836 42.059 -0.023 0.000 0.893 90 L HN 1.034 nan 8.230 nan 0.000 0.434 91 S N -3.250 112.425 115.700 -0.042 0.000 2.395 91 S HA -0.138 4.333 4.470 0.001 0.000 0.225 91 S C 1.880 176.462 174.600 -0.030 0.000 1.027 91 S CA 1.189 59.373 58.200 -0.025 0.000 0.965 91 S CB -0.764 62.425 63.200 -0.018 0.000 0.812 91 S HN 0.480 nan 8.310 nan 0.000 0.482 92 T N 2.386 116.905 114.554 -0.059 0.000 2.746 92 T HA -0.014 4.337 4.350 0.001 0.000 0.267 92 T C 1.766 176.415 174.700 -0.085 0.000 1.039 92 T CA 1.605 63.664 62.100 -0.068 0.000 1.142 92 T CB -0.295 68.516 68.868 -0.094 0.000 0.866 92 T HN 0.508 nan 8.240 nan 0.000 0.444 93 K N 0.514 120.806 120.400 -0.180 0.000 2.097 93 K HA -0.069 4.252 4.320 0.001 0.000 0.206 93 K C 2.580 179.241 176.600 0.101 0.000 1.049 93 K CA 1.448 57.600 56.287 -0.225 0.000 0.933 93 K CB -0.306 31.950 32.500 -0.407 0.000 0.717 93 K HN 0.249 nan 8.250 nan 0.000 0.442 94 T N 0.601 115.190 114.554 0.058 0.000 2.708 94 T HA -0.118 4.233 4.350 0.001 0.000 0.266 94 T C 2.091 176.851 174.700 0.100 0.000 1.037 94 T CA 1.570 63.722 62.100 0.087 0.000 1.146 94 T CB -0.214 68.677 68.868 0.038 0.000 0.865 94 T HN 0.123 nan 8.240 nan 0.000 0.435 95 S N 1.188 116.930 115.700 0.069 0.000 2.382 95 S HA -0.084 4.387 4.470 0.001 0.000 0.228 95 S C 2.498 177.158 174.600 0.100 0.000 1.027 95 S CA 1.016 59.259 58.200 0.071 0.000 0.991 95 S CB -0.347 62.878 63.200 0.042 0.000 0.823 95 S HN 0.406 nan 8.310 nan 0.000 0.469 96 S N 1.362 117.139 115.700 0.128 0.000 2.355 96 S HA 0.067 4.538 4.470 0.001 0.000 0.222 96 S C 1.793 176.497 174.600 0.174 0.000 1.031 96 S CA 0.863 59.159 58.200 0.159 0.000 0.993 96 S CB -0.329 63.024 63.200 0.255 0.000 0.859 96 S HN 0.412 nan 8.310 nan 0.000 0.453 97 I N 1.688 122.418 120.570 0.267 0.000 2.226 97 I HA -0.223 3.948 4.170 0.001 0.000 0.245 97 I C 2.631 178.936 176.117 0.313 0.000 1.100 97 I CA 1.097 62.596 61.300 0.331 0.000 1.374 97 I CB -0.426 37.786 38.000 0.354 0.000 1.057 97 I HN 0.259 nan 8.210 nan 0.000 0.413 98 A N 0.012 122.960 122.820 0.214 0.000 1.902 98 A HA -0.183 4.138 4.320 0.001 0.000 0.217 98 A C 2.489 180.190 177.584 0.194 0.000 1.181 98 A CA 2.122 54.278 52.037 0.198 0.000 0.623 98 A CB -0.693 18.388 19.000 0.136 0.000 0.818 98 A HN 0.378 nan 8.150 nan 0.000 0.443 99 S N -0.014 115.769 115.700 0.138 0.000 2.368 99 S HA -0.045 4.426 4.470 0.001 0.000 0.225 99 S C 2.326 176.976 174.600 0.082 0.000 1.030 99 S CA 1.180 59.440 58.200 0.099 0.000 0.999 99 S CB -0.511 62.724 63.200 0.058 0.000 0.844 99 S HN 0.802 nan 8.310 nan 0.000 0.459 100 A N 1.869 124.711 122.820 0.037 0.000 1.908 100 A HA -0.105 4.215 4.320 0.001 0.000 0.218 100 A C 2.139 179.801 177.584 0.130 0.000 1.181 100 A CA 1.448 53.428 52.037 -0.094 0.000 0.627 100 A CB -0.539 18.118 19.000 -0.571 0.000 0.818 100 A HN 0.357 nan 8.150 nan 0.000 0.445 101 M N -0.476 119.362 119.600 0.396 0.000 2.132 101 M HA -0.098 4.383 4.480 0.001 0.000 0.263 101 M C 2.536 179.067 176.300 0.385 0.000 1.065 101 M CA 1.878 57.443 55.300 0.442 0.000 1.122 101 M CB -1.438 31.499 32.600 0.563 0.000 1.365 101 M HN 0.581 nan 8.290 nan 0.000 0.411 102 S N 1.003 116.921 115.700 0.363 0.000 2.359 102 S HA -0.164 4.306 4.470 0.001 0.000 0.224 102 S C 1.712 176.455 174.600 0.239 0.000 1.035 102 S CA 1.630 60.038 58.200 0.347 0.000 1.018 102 S CB -0.203 63.129 63.200 0.219 0.000 0.876 102 S HN 0.434 nan 8.310 nan 0.000 0.448 103 N N 1.944 120.714 118.700 0.117 0.000 2.104 103 N HA -0.030 4.711 4.740 0.001 0.000 0.190 103 N C 1.946 177.447 175.510 -0.015 0.000 1.024 103 N CA 1.457 54.531 53.050 0.039 0.000 0.853 103 N CB -1.008 37.471 38.487 -0.015 0.000 1.008 103 N HN 0.570 nan 8.380 nan 0.000 0.424 104 A N 0.305 123.044 122.820 -0.135 0.000 1.933 104 A HA -0.081 4.239 4.320 0.001 0.000 0.218 104 A C 2.014 179.448 177.584 -0.251 0.000 1.175 104 A CA 0.940 52.722 52.037 -0.425 0.000 0.628 104 A CB -0.778 17.547 19.000 -1.125 0.000 0.814 104 A HN 0.148 nan 8.150 nan 0.000 0.444 105 F N 0.051 120.048 119.950 0.080 0.000 2.102 105 F HA -0.102 4.426 4.527 0.001 0.000 0.298 105 F C 2.159 178.004 175.800 0.074 0.000 1.105 105 F CA 1.401 59.516 58.000 0.191 0.000 1.239 105 F CB -0.649 38.470 39.000 0.199 0.000 0.991 105 F HN 0.082 nan 8.300 nan 0.000 0.474 106 L N -0.583 120.780 121.223 0.233 0.000 2.079 106 L HA -0.228 4.113 4.340 0.001 0.000 0.210 106 L C 2.370 179.285 176.870 0.075 0.000 1.081 106 L CA 1.048 55.963 54.840 0.125 0.000 0.752 106 L CB -0.674 41.438 42.059 0.088 0.000 0.896 106 L HN 0.175 nan 8.230 nan 0.000 0.433 107 Q N -0.647 119.180 119.800 0.045 0.000 2.378 107 Q HA -0.080 4.260 4.340 0.001 0.000 0.205 107 Q C 1.959 177.974 176.000 0.025 0.000 0.954 107 Q CA 1.679 57.489 55.803 0.012 0.000 0.901 107 Q CB -0.008 28.712 28.738 -0.031 0.000 0.981 107 Q HN 0.709 nan 8.270 nan 0.000 0.483 108 T N -2.971 111.620 114.554 0.061 0.000 3.499 108 T HA -0.023 4.328 4.350 0.001 0.000 0.227 108 T C 1.955 176.699 174.700 0.072 0.000 0.946 108 T CA 1.007 63.151 62.100 0.072 0.000 1.368 108 T CB -0.655 68.284 68.868 0.118 0.000 1.227 108 T HN 0.191 nan 8.240 nan 0.000 0.398 109 T N -1.273 113.346 114.554 0.109 0.000 3.067 109 T HA 0.399 4.749 4.350 0.001 0.000 0.257 109 T C 1.997 176.728 174.700 0.051 0.000 1.105 109 T CA 0.909 63.047 62.100 0.064 0.000 1.104 109 T CB -0.638 68.262 68.868 0.053 0.000 0.925 109 T HN 1.315 nan 8.240 nan 0.000 0.498 110 G N 0.579 109.424 108.800 0.076 0.000 2.168 110 G HA2 -0.210 3.750 3.960 0.001 0.000 0.263 110 G HA3 -0.210 3.750 3.960 0.001 0.000 0.263 110 G C 0.045 174.968 174.900 0.038 0.000 0.977 110 G CA 0.156 45.288 45.100 0.053 0.000 0.659 110 G HN 0.817 nan 8.290 nan 0.000 0.533 111 V N 0.859 120.794 119.914 0.036 0.000 2.525 111 V HA 0.521 4.641 4.120 0.001 0.000 0.299 111 V C 0.498 176.529 176.094 -0.106 0.000 1.034 111 V CA -0.891 61.386 62.300 -0.039 0.000 0.863 111 V CB 1.981 33.755 31.823 -0.083 0.000 0.999 111 V HN 0.279 nan 8.190 nan 0.000 0.423 112 V N 4.190 124.031 119.914 -0.122 0.000 2.508 112 V HA 0.193 4.313 4.120 0.001 0.000 0.281 112 V C 0.723 176.500 176.094 -0.528 0.000 1.041 112 V CA -0.293 61.845 62.300 -0.270 0.000 1.016 112 V CB 1.145 32.942 31.823 -0.042 0.000 0.984 112 V HN 0.866 nan 8.190 nan 0.000 0.478 113 N N 3.760 121.769 118.700 -1.152 0.000 2.719 113 N HA 0.080 4.820 4.740 0.001 0.000 0.243 113 N C 0.901 176.268 175.510 -0.237 0.000 1.104 113 N CA -0.118 52.520 53.050 -0.687 0.000 0.981 113 N CB 1.200 39.199 38.487 -0.813 0.000 1.290 113 N HN 0.734 nan 8.380 nan 0.000 0.513 114 Q N 4.013 123.751 119.800 -0.105 0.000 2.084 114 Q HA 0.054 4.395 4.340 0.001 0.000 0.202 114 Q C -1.089 174.958 176.000 0.078 0.000 0.978 114 Q CA 1.792 57.604 55.803 0.015 0.000 0.844 114 Q CB -0.642 28.100 28.738 0.006 0.000 0.898 114 Q HN 0.424 nan 8.270 nan 0.000 0.426 115 P HA -0.139 nan 4.420 nan 0.000 0.216 115 P C 0.763 178.179 177.300 0.193 0.000 1.150 115 P CA 1.027 64.195 63.100 0.113 0.000 0.843 115 P CB -0.209 31.555 31.700 0.107 0.000 0.787 116 F N -0.052 119.980 119.950 0.136 0.000 2.146 116 F HA -0.104 4.424 4.527 0.001 0.000 0.298 116 F C 1.995 177.937 175.800 0.236 0.000 1.096 116 F CA 1.254 59.402 58.000 0.247 0.000 1.275 116 F CB -0.672 38.610 39.000 0.470 0.000 1.008 116 F HN -0.239 nan 8.300 nan 0.000 0.480 117 I N 0.411 121.136 120.570 0.259 0.000 2.179 117 I HA -0.361 3.810 4.170 0.001 0.000 0.242 117 I C 2.020 178.150 176.117 0.021 0.000 1.088 117 I CA 1.320 62.712 61.300 0.154 0.000 1.357 117 I CB -0.730 37.421 38.000 0.251 0.000 1.051 117 I HN 0.166 nan 8.210 nan 0.000 0.409 118 N N 0.833 119.555 118.700 0.036 0.000 2.061 118 N HA -0.264 4.477 4.740 0.001 0.000 0.193 118 N C 1.741 177.221 175.510 -0.050 0.000 1.030 118 N CA 1.492 54.544 53.050 0.003 0.000 0.856 118 N CB -0.458 38.041 38.487 0.020 0.000 1.023 118 N HN 0.449 nan 8.380 nan 0.000 0.424 119 E N 0.152 120.307 120.200 -0.076 0.000 2.077 119 E HA -0.138 4.212 4.350 0.001 0.000 0.193 119 E C 1.566 178.037 176.600 -0.214 0.000 0.989 119 E CA 0.829 57.152 56.400 -0.130 0.000 0.800 119 E CB 0.094 29.731 29.700 -0.105 0.000 0.746 119 E HN 0.133 nan 8.360 nan 0.000 0.452 120 I N 1.100 121.491 120.570 -0.298 0.000 2.252 120 I HA -0.190 3.981 4.170 0.001 0.000 0.245 120 I C 2.391 178.412 176.117 -0.160 0.000 1.102 120 I CA 1.214 62.348 61.300 -0.275 0.000 1.385 120 I CB -1.704 36.112 38.000 -0.307 0.000 1.064 120 I HN 0.136 nan 8.210 nan 0.000 0.414 121 T N 1.105 115.600 114.554 -0.098 0.000 2.665 121 T HA -0.249 4.101 4.350 0.001 0.000 0.268 121 T C 1.894 176.538 174.700 -0.092 0.000 1.035 121 T CA 1.600 63.666 62.100 -0.057 0.000 1.151 121 T CB -0.272 68.585 68.868 -0.018 0.000 0.862 121 T HN 0.436 nan 8.240 nan 0.000 0.438 122 Q N 0.337 120.069 119.800 -0.114 0.000 2.170 122 Q HA 0.020 4.361 4.340 0.001 0.000 0.203 122 Q C 2.381 178.241 176.000 -0.232 0.000 0.976 122 Q CA 0.976 56.698 55.803 -0.135 0.000 0.858 122 Q CB -0.395 28.275 28.738 -0.114 0.000 0.907 122 Q HN 0.474 nan 8.270 nan 0.000 0.433 123 L N -0.138 120.894 121.223 -0.318 0.000 2.046 123 L HA -0.190 4.151 4.340 0.001 0.000 0.208 123 L C 2.321 178.820 176.870 -0.618 0.000 1.077 123 L CA 0.852 55.320 54.840 -0.621 0.000 0.747 123 L CB -0.553 41.143 42.059 -0.605 0.000 0.896 123 L HN 0.129 nan 8.230 nan 0.000 0.432 124 V N -0.762 118.994 119.914 -0.263 0.000 2.287 124 V HA -0.303 3.818 4.120 0.001 0.000 0.248 124 V C 2.567 178.624 176.094 -0.061 0.000 1.053 124 V CA 2.167 64.420 62.300 -0.078 0.000 1.027 124 V CB -0.542 31.282 31.823 0.002 0.000 0.646 124 V HN 0.386 nan 8.190 nan 0.000 0.447 125 S N -0.853 114.792 115.700 -0.092 0.000 2.368 125 S HA -0.153 4.317 4.470 0.001 0.000 0.224 125 S C 1.936 176.500 174.600 -0.060 0.000 1.029 125 S CA 1.615 59.782 58.200 -0.055 0.000 0.988 125 S CB -0.354 62.814 63.200 -0.054 0.000 0.838 125 S HN 0.470 nan 8.310 nan 0.000 0.462 126 M N 0.502 120.015 119.600 -0.146 0.000 2.080 126 M HA -0.123 4.358 4.480 0.001 0.000 0.260 126 M C 1.423 177.742 176.300 0.031 0.000 1.068 126 M CA 1.802 57.029 55.300 -0.122 0.000 1.109 126 M CB -0.514 31.932 32.600 -0.256 0.000 1.342 126 M HN 0.275 nan 8.290 nan 0.000 0.405 127 F N 0.240 120.184 119.950 -0.009 0.000 2.186 127 F HA -0.009 4.519 4.527 0.001 0.000 0.299 127 F C 2.735 178.533 175.800 -0.002 0.000 1.090 127 F CA 0.980 58.976 58.000 -0.006 0.000 1.307 127 F CB -1.789 37.207 39.000 -0.007 0.000 1.019 127 F HN 0.209 nan 8.300 nan 0.000 0.489 128 A N -0.332 122.593 122.820 0.175 0.000 1.902 128 A HA -0.209 4.112 4.320 0.001 0.000 0.217 128 A C 2.176 179.800 177.584 0.068 0.000 1.181 128 A CA 1.509 53.605 52.037 0.098 0.000 0.623 128 A CB -0.801 18.235 19.000 0.060 0.000 0.818 128 A HN 0.426 nan 8.150 nan 0.000 0.443 129 Q N -0.949 118.886 119.800 0.058 0.000 2.230 129 Q HA -0.001 4.339 4.340 0.001 0.000 0.202 129 Q C 2.291 178.321 176.000 0.049 0.000 0.963 129 Q CA 0.998 56.826 55.803 0.040 0.000 0.866 129 Q CB -0.267 28.485 28.738 0.023 0.000 0.931 129 Q HN 0.693 nan 8.270 nan 0.000 0.452 130 A N 0.662 123.528 122.820 0.077 0.000 2.014 130 A HA 0.086 4.407 4.320 0.001 0.000 0.218 130 A C 1.204 178.817 177.584 0.048 0.000 1.163 130 A CA 1.117 53.196 52.037 0.069 0.000 0.652 130 A CB -0.354 18.708 19.000 0.103 0.000 0.808 130 A HN 0.347 nan 8.150 nan 0.000 0.449 131 G N 0.000 108.831 108.800 0.052 0.000 5.446 131 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 131 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 131 G CA 0.000 45.118 45.100 0.031 0.000 0.502 131 G HN 0.000 nan 8.290 nan 0.000 0.925