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 1oxk_1_G DATA FIRST_RESID 2 DATA SEQUENCE STIPSEIINW TILNEIISMD XXXXDFSKGL IIQFIDQAQT TFAQMQRQLD DATA SEQUENCE GEKNLTELDN LGHFLKGSSA ALGLQRIAWV CERIQNLGRK MEHFFPNKTE DATA SEQUENCE LVNTLSDKSI INGINIDEDD EEIKXXXXXX DENSIYLILI AKALNQSRLE DATA SEQUENCE FKLARIELSK YYNTNL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.760 174.600 0.267 0.000 1.055 2 S CA 0.000 58.297 58.200 0.162 0.000 1.107 2 S CB 0.000 63.300 63.200 0.167 0.000 0.593 3 T N 0.971 115.578 114.554 0.088 0.000 2.652 3 T HA 0.583 4.933 4.350 -0.000 0.000 0.319 3 T C 0.884 175.220 174.700 -0.606 0.000 1.029 3 T CA -0.438 61.604 62.100 -0.096 0.000 0.990 3 T CB 0.141 68.878 68.868 -0.217 0.000 1.098 3 T HN 0.935 nan 8.240 nan 0.000 0.520 4 I N 2.125 121.887 120.570 -1.347 0.000 2.710 4 I HA 0.171 4.341 4.170 -0.000 0.000 0.286 4 I C -2.115 173.623 176.117 -0.631 0.000 1.181 4 I CA -2.163 58.188 61.300 -1.582 0.000 1.430 4 I CB 0.782 37.827 38.000 -1.591 0.000 1.367 4 I HN 0.452 nan 8.210 nan 0.000 0.577 5 P HA 0.044 nan 4.420 nan 0.000 0.272 5 P C 0.085 177.283 177.300 -0.171 0.000 1.223 5 P CA -0.163 62.819 63.100 -0.196 0.000 0.784 5 P CB 1.038 32.678 31.700 -0.101 0.000 0.923 6 S N 0.934 116.564 115.700 -0.116 0.000 2.371 6 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 6 S C 0.398 174.969 174.600 -0.049 0.000 1.029 6 S CA 0.824 58.973 58.200 -0.085 0.000 0.978 6 S CB -0.325 62.838 63.200 -0.061 0.000 0.833 6 S HN 0.458 nan 8.310 nan 0.000 0.466 7 E N 0.554 120.734 120.200 -0.033 0.000 2.200 7 E HA 0.256 4.606 4.350 -0.000 0.000 0.283 7 E C 0.733 177.321 176.600 -0.020 0.000 1.015 7 E CA -0.224 56.174 56.400 -0.004 0.000 0.819 7 E CB 1.141 30.855 29.700 0.023 0.000 1.081 7 E HN 0.348 nan 8.360 nan 0.000 0.397 8 I N 2.570 123.138 120.570 -0.004 0.000 2.163 8 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 8 I C 0.881 176.943 176.117 -0.091 0.000 1.085 8 I CA 1.338 62.627 61.300 -0.017 0.000 1.347 8 I CB -0.027 37.982 38.000 0.015 0.000 1.044 8 I HN 0.435 nan 8.210 nan 0.000 0.408 9 I N 0.937 121.416 120.570 -0.151 0.000 2.406 9 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 9 I C -0.133 175.759 176.117 -0.375 0.000 0.999 9 I CA -0.601 60.454 61.300 -0.408 0.000 1.124 9 I CB 1.289 38.779 38.000 -0.850 0.000 1.289 9 I HN 0.038 nan 8.210 nan 0.000 0.441 10 N N 5.866 124.370 118.700 -0.327 0.000 2.508 10 N HA 0.052 4.792 4.740 -0.000 0.000 0.253 10 N C 0.413 175.761 175.510 -0.270 0.000 1.145 10 N CA -0.055 52.878 53.050 -0.195 0.000 0.973 10 N CB 0.294 38.707 38.487 -0.123 0.000 1.305 10 N HN 0.519 nan 8.380 nan 0.000 0.506 11 W N 1.858 123.114 121.300 -0.073 0.000 2.421 11 W HA -0.092 4.568 4.660 -0.000 0.000 0.270 11 W C 2.024 178.502 176.519 -0.068 0.000 1.233 11 W CA 0.573 57.862 57.345 -0.092 0.000 1.226 11 W CB -0.124 29.279 29.460 -0.095 0.000 1.121 11 W HN 0.402 nan 8.180 nan 0.000 0.579 12 T N 0.602 115.220 114.554 0.106 0.000 2.821 12 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 12 T C 1.705 176.417 174.700 0.021 0.000 1.046 12 T CA 1.384 63.523 62.100 0.066 0.000 1.139 12 T CB -0.241 68.652 68.868 0.042 0.000 0.871 12 T HN 0.095 nan 8.240 nan 0.000 0.454 13 I N 0.268 120.818 120.570 -0.033 0.000 2.277 13 I HA -0.046 4.124 4.170 -0.000 0.000 0.243 13 I C 2.244 178.317 176.117 -0.073 0.000 1.094 13 I CA 0.690 61.955 61.300 -0.058 0.000 1.393 13 I CB -0.258 37.686 38.000 -0.092 0.000 1.078 13 I HN 0.160 nan 8.210 nan 0.000 0.417 14 L N 1.255 122.388 121.223 -0.150 0.000 2.141 14 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 14 L C 2.033 178.889 176.870 -0.023 0.000 1.094 14 L CA 1.779 56.514 54.840 -0.175 0.000 0.763 14 L CB -0.977 40.809 42.059 -0.456 0.000 0.908 14 L HN 0.177 nan 8.230 nan 0.000 0.437 15 N N -0.097 118.643 118.700 0.067 0.000 2.205 15 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 15 N C 1.733 177.296 175.510 0.089 0.000 1.015 15 N CA 1.053 54.175 53.050 0.120 0.000 0.862 15 N CB -0.149 38.422 38.487 0.141 0.000 0.986 15 N HN 0.422 nan 8.380 nan 0.000 0.429 16 E N 0.605 120.842 120.200 0.061 0.000 2.077 16 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 16 E C 2.132 178.788 176.600 0.094 0.000 0.989 16 E CA 0.505 56.942 56.400 0.062 0.000 0.800 16 E CB -0.123 29.601 29.700 0.040 0.000 0.746 16 E HN 0.437 nan 8.360 nan 0.000 0.452 17 I N 0.616 121.248 120.570 0.102 0.000 2.202 17 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 17 I C 2.405 178.668 176.117 0.244 0.000 1.091 17 I CA 0.774 62.188 61.300 0.189 0.000 1.368 17 I CB -0.213 37.853 38.000 0.111 0.000 1.058 17 I HN 0.027 nan 8.210 nan 0.000 0.410 18 I N 0.759 121.438 120.570 0.181 0.000 2.361 18 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 18 I C 2.665 178.899 176.117 0.195 0.000 1.133 18 I CA 1.564 62.994 61.300 0.217 0.000 1.413 18 I CB -0.385 37.736 38.000 0.200 0.000 1.073 18 I HN 0.319 nan 8.210 nan 0.000 0.424 19 S N 0.643 116.431 115.700 0.146 0.000 2.465 19 S HA -0.142 4.328 4.470 -0.000 0.000 0.241 19 S C 1.751 176.412 174.600 0.101 0.000 1.000 19 S CA 0.966 59.231 58.200 0.109 0.000 0.964 19 S CB -0.423 62.824 63.200 0.078 0.000 0.763 19 S HN 0.468 nan 8.310 nan 0.000 0.512 20 M N 1.214 120.895 119.600 0.136 0.000 2.495 20 M HA 0.235 4.715 4.480 -0.000 0.000 0.237 20 M C -0.243 176.125 176.300 0.114 0.000 1.131 20 M CA -0.099 55.241 55.300 0.067 0.000 1.032 20 M CB -0.039 32.544 32.600 -0.029 0.000 1.513 20 M HN 0.168 nan 8.290 nan 0.000 0.488 27 F N 3.220 123.196 119.950 0.042 0.000 2.031 27 F HA -0.199 4.328 4.527 -0.000 0.000 0.295 27 F C 2.462 178.281 175.800 0.032 0.000 1.133 27 F CA 2.953 60.974 58.000 0.035 0.000 1.188 27 F CB -0.623 38.403 39.000 0.043 0.000 0.974 27 F HN 0.003 nan 8.300 nan 0.000 0.473 28 S N 0.207 115.711 115.700 -0.326 0.000 2.370 28 S HA -0.274 4.196 4.470 -0.000 0.000 0.226 28 S C 2.239 176.632 174.600 -0.344 0.000 1.033 28 S CA 1.454 59.429 58.200 -0.376 0.000 1.011 28 S CB -0.937 62.314 63.200 0.084 0.000 0.852 28 S HN 0.556 nan 8.310 nan 0.000 0.457 29 K N 1.447 121.654 120.400 -0.321 0.000 2.057 29 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 29 K C 2.345 178.760 176.600 -0.309 0.000 1.049 29 K CA 1.397 57.378 56.287 -0.511 0.000 0.931 29 K CB -1.009 31.227 32.500 -0.441 0.000 0.714 29 K HN 0.509 nan 8.250 nan 0.000 0.440 30 G N 1.579 110.243 108.800 -0.226 0.000 2.418 30 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 30 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 30 G C 1.436 176.229 174.900 -0.177 0.000 1.158 30 G CA 0.649 45.657 45.100 -0.153 0.000 0.771 30 G HN 0.284 nan 8.290 nan 0.000 0.545 31 L N 0.617 121.649 121.223 -0.318 0.000 2.083 31 L HA 0.054 4.394 4.340 -0.000 0.000 0.209 31 L C 2.541 179.329 176.870 -0.138 0.000 1.083 31 L CA 1.155 55.827 54.840 -0.281 0.000 0.752 31 L CB -0.210 41.527 42.059 -0.537 0.000 0.899 31 L HN 0.086 nan 8.230 nan 0.000 0.433 32 I N -0.583 119.890 120.570 -0.161 0.000 2.315 32 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 32 I C 2.489 178.627 176.117 0.035 0.000 1.117 32 I CA 1.421 62.691 61.300 -0.050 0.000 1.404 32 I CB -0.763 37.157 38.000 -0.134 0.000 1.071 32 I HN 0.277 nan 8.210 nan 0.000 0.419 33 I N 0.237 120.780 120.570 -0.045 0.000 2.252 33 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 33 I C 2.665 178.785 176.117 0.005 0.000 1.102 33 I CA 1.134 62.424 61.300 -0.017 0.000 1.385 33 I CB -0.366 37.605 38.000 -0.048 0.000 1.064 33 I HN 0.291 nan 8.210 nan 0.000 0.414 34 Q N 0.528 120.325 119.800 -0.005 0.000 2.096 34 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 34 Q C 2.252 178.252 176.000 0.001 0.000 0.982 34 Q CA 2.049 57.851 55.803 -0.002 0.000 0.850 34 Q CB -0.162 28.576 28.738 0.001 0.000 0.901 34 Q HN 0.488 nan 8.270 nan 0.000 0.422 35 F N 0.606 120.519 119.950 -0.062 0.000 2.146 35 F HA -0.155 4.372 4.527 0.000 0.000 0.298 35 F C 1.774 177.568 175.800 -0.011 0.000 1.096 35 F CA 1.250 59.211 58.000 -0.065 0.000 1.275 35 F CB -0.200 38.763 39.000 -0.062 0.000 1.008 35 F HN 0.043 nan 8.300 nan 0.000 0.480 36 I N 0.444 121.008 120.570 -0.009 0.000 2.163 36 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 36 I C 1.972 178.056 176.117 -0.054 0.000 1.085 36 I CA 1.669 63.038 61.300 0.115 0.000 1.347 36 I CB -0.579 37.544 38.000 0.204 0.000 1.044 36 I HN 0.128 nan 8.210 nan 0.000 0.408 37 D N 0.159 120.509 120.400 -0.083 0.000 2.117 37 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 37 D C 2.033 178.214 176.300 -0.198 0.000 0.982 37 D CA 1.027 54.970 54.000 -0.095 0.000 0.828 37 D CB -0.385 40.384 40.800 -0.052 0.000 0.967 37 D HN 0.407 nan 8.370 nan 0.000 0.464 38 Q N 0.387 120.030 119.800 -0.263 0.000 2.084 38 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 38 Q C 2.018 177.716 176.000 -0.503 0.000 0.978 38 Q CA 1.607 57.243 55.803 -0.278 0.000 0.844 38 Q CB -0.048 28.541 28.738 -0.249 0.000 0.898 38 Q HN 0.208 nan 8.270 nan 0.000 0.426 39 A N 0.563 122.842 122.820 -0.902 0.000 1.902 39 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 39 A C 1.932 178.759 177.584 -1.263 0.000 1.181 39 A CA 1.564 52.787 52.037 -1.358 0.000 0.623 39 A CB -0.501 17.351 19.000 -1.914 0.000 0.818 39 A HN 0.531 nan 8.150 nan 0.000 0.443 40 Q N -0.905 118.482 119.800 -0.689 0.000 2.084 40 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 40 Q C 2.186 178.068 176.000 -0.197 0.000 0.978 40 Q CA 1.889 57.523 55.803 -0.282 0.000 0.844 40 Q CB -0.441 28.269 28.738 -0.047 0.000 0.898 40 Q HN 0.664 nan 8.270 nan 0.000 0.426 41 T N 0.491 114.921 114.554 -0.208 0.000 2.708 41 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 41 T C 1.974 176.597 174.700 -0.128 0.000 1.037 41 T CA 1.768 63.792 62.100 -0.128 0.000 1.146 41 T CB -0.439 68.367 68.868 -0.102 0.000 0.865 41 T HN 0.326 nan 8.240 nan 0.000 0.435 42 T N 1.878 116.302 114.554 -0.217 0.000 2.708 42 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 42 T C 1.605 176.281 174.700 -0.040 0.000 1.037 42 T CA 1.057 63.072 62.100 -0.142 0.000 1.146 42 T CB -0.462 68.287 68.868 -0.198 0.000 0.865 42 T HN 0.237 nan 8.240 nan 0.000 0.435 43 F N 1.683 121.563 119.950 -0.117 0.000 2.186 43 F HA 0.139 4.666 4.527 -0.000 0.000 0.299 43 F C 2.644 178.405 175.800 -0.066 0.000 1.090 43 F CA 0.024 57.964 58.000 -0.101 0.000 1.307 43 F CB -1.370 37.552 39.000 -0.131 0.000 1.019 43 F HN 0.152 nan 8.300 nan 0.000 0.489 44 A N -0.381 122.511 122.820 0.120 0.000 1.930 44 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 44 A C 2.158 179.760 177.584 0.030 0.000 1.175 44 A CA 1.339 53.411 52.037 0.060 0.000 0.627 44 A CB -0.742 18.275 19.000 0.028 0.000 0.815 44 A HN 0.432 nan 8.150 nan 0.000 0.443 45 Q N -0.938 118.869 119.800 0.012 0.000 2.119 45 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 45 Q C 2.144 178.150 176.000 0.011 0.000 0.972 45 Q CA 1.589 57.389 55.803 -0.005 0.000 0.847 45 Q CB -0.274 28.444 28.738 -0.033 0.000 0.903 45 Q HN 0.712 nan 8.270 nan 0.000 0.433 46 M N -0.050 119.573 119.600 0.039 0.000 2.132 46 M HA -0.214 4.266 4.480 -0.000 0.000 0.263 46 M C 2.279 178.590 176.300 0.018 0.000 1.065 46 M CA 1.366 56.688 55.300 0.036 0.000 1.122 46 M CB -0.137 32.505 32.600 0.070 0.000 1.365 46 M HN 0.098 nan 8.290 nan 0.000 0.411 47 Q N 0.767 120.582 119.800 0.025 0.000 2.096 47 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 47 Q C 1.987 177.989 176.000 0.003 0.000 0.982 47 Q CA 1.812 57.620 55.803 0.009 0.000 0.850 47 Q CB -0.300 28.448 28.738 0.015 0.000 0.901 47 Q HN 0.288 nan 8.270 nan 0.000 0.422 48 R N -0.653 119.850 120.500 0.004 0.000 2.096 48 R HA -0.187 4.153 4.340 -0.000 0.000 0.240 48 R C 2.096 178.393 176.300 -0.006 0.000 1.139 48 R CA 1.727 57.826 56.100 -0.002 0.000 0.952 48 R CB -0.084 30.212 30.300 -0.007 0.000 0.854 48 R HN 0.373 nan 8.270 nan 0.000 0.436 49 Q N 0.421 120.217 119.800 -0.006 0.000 2.084 49 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 49 Q C 2.282 178.278 176.000 -0.007 0.000 0.978 49 Q CA 1.233 57.031 55.803 -0.008 0.000 0.844 49 Q CB -0.207 28.526 28.738 -0.009 0.000 0.898 49 Q HN 0.408 nan 8.270 nan 0.000 0.426 50 L N 0.706 121.925 121.223 -0.007 0.000 2.083 50 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 50 L C 1.605 178.471 176.870 -0.007 0.000 1.083 50 L CA 1.077 55.912 54.840 -0.009 0.000 0.752 50 L CB -0.222 41.829 42.059 -0.014 0.000 0.899 50 L HN 0.088 nan 8.230 nan 0.000 0.433 51 D N -0.853 119.543 120.400 -0.007 0.000 2.333 51 D HA 0.018 4.658 4.640 -0.000 0.000 0.208 51 D C 1.432 177.729 176.300 -0.006 0.000 0.984 51 D CA 0.994 54.990 54.000 -0.006 0.000 0.873 51 D CB 0.379 41.176 40.800 -0.005 0.000 0.935 51 D HN 0.346 nan 8.370 nan 0.000 0.521 52 G N 0.229 109.025 108.800 -0.007 0.000 2.727 52 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.212 52 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.212 52 G C 1.083 175.978 174.900 -0.008 0.000 2.076 52 G CA -0.126 44.970 45.100 -0.007 0.000 0.744 52 G HN 0.048 nan 8.290 nan 0.000 0.775 53 E N 0.292 120.486 120.200 -0.010 0.000 2.204 53 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 53 E C 0.241 176.836 176.600 -0.009 0.000 0.990 53 E CA 0.758 57.152 56.400 -0.011 0.000 0.821 53 E CB -0.121 29.570 29.700 -0.014 0.000 0.750 53 E HN 0.353 nan 8.360 nan 0.000 0.477 54 K N 0.783 121.178 120.400 -0.008 0.000 3.035 54 K HA -0.199 4.121 4.320 -0.000 0.000 0.262 54 K C -0.428 176.168 176.600 -0.007 0.000 1.024 54 K CA 0.466 56.751 56.287 -0.005 0.000 0.748 54 K CB -1.618 30.882 32.500 -0.001 0.000 1.247 54 K HN 0.108 nan 8.250 nan 0.000 0.482 55 N N 1.534 120.227 118.700 -0.012 0.000 2.415 55 N HA 0.115 4.855 4.740 -0.000 0.000 0.246 55 N C 0.868 176.366 175.510 -0.020 0.000 1.078 55 N CA -0.014 53.025 53.050 -0.018 0.000 0.942 55 N CB 0.585 39.060 38.487 -0.021 0.000 1.140 55 N HN 0.218 nan 8.380 nan 0.000 0.501 56 L N 2.130 123.338 121.223 -0.026 0.000 2.131 56 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 56 L C 2.045 178.892 176.870 -0.038 0.000 1.092 56 L CA 0.974 55.794 54.840 -0.034 0.000 0.759 56 L CB -0.347 41.678 42.059 -0.056 0.000 0.903 56 L HN 0.477 nan 8.230 nan 0.000 0.435 57 T N -0.976 113.554 114.554 -0.040 0.000 2.821 57 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 57 T C 1.803 176.485 174.700 -0.029 0.000 1.046 57 T CA 1.493 63.569 62.100 -0.039 0.000 1.139 57 T CB 0.013 68.857 68.868 -0.041 0.000 0.871 57 T HN 0.232 nan 8.240 nan 0.000 0.454 58 E N 0.736 120.920 120.200 -0.026 0.000 2.158 58 E HA 0.058 4.408 4.350 -0.000 0.000 0.191 58 E C 2.001 178.596 176.600 -0.009 0.000 0.982 58 E CA 0.748 57.135 56.400 -0.022 0.000 0.823 58 E CB -0.446 29.239 29.700 -0.026 0.000 0.766 58 E HN 0.445 nan 8.360 nan 0.000 0.468 59 L N 0.669 121.887 121.223 -0.008 0.000 2.046 59 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 59 L C 2.294 179.172 176.870 0.013 0.000 1.077 59 L CA 1.601 56.442 54.840 0.002 0.000 0.747 59 L CB -0.557 41.498 42.059 -0.006 0.000 0.896 59 L HN 0.209 nan 8.230 nan 0.000 0.432 60 D N 0.244 120.645 120.400 0.002 0.000 2.106 60 D HA -0.222 4.418 4.640 -0.000 0.000 0.191 60 D C 1.882 178.214 176.300 0.053 0.000 0.997 60 D CA 1.525 55.533 54.000 0.013 0.000 0.834 60 D CB -0.103 40.688 40.800 -0.014 0.000 0.956 60 D HN 0.175 nan 8.370 nan 0.000 0.448 61 N N 0.000 118.722 118.700 0.036 0.000 2.069 61 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 61 N C 2.128 177.718 175.510 0.133 0.000 1.031 61 N CA 0.731 53.819 53.050 0.064 0.000 0.852 61 N CB -0.510 37.980 38.487 0.005 0.000 1.018 61 N HN 0.330 nan 8.380 nan 0.000 0.423 62 L N 0.266 121.541 121.223 0.086 0.000 2.093 62 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 62 L C 2.494 179.460 176.870 0.160 0.000 1.085 62 L CA 1.221 56.130 54.840 0.115 0.000 0.755 62 L CB -0.840 41.254 42.059 0.059 0.000 0.904 62 L HN 0.204 nan 8.230 nan 0.000 0.435 63 G N -0.980 107.889 108.800 0.115 0.000 2.440 63 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.218 63 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.218 63 G C 1.360 176.324 174.900 0.106 0.000 1.154 63 G CA 1.234 46.390 45.100 0.093 0.000 0.767 63 G HN 0.464 nan 8.290 nan 0.000 0.552 64 H N -0.460 118.650 119.070 0.067 0.000 2.321 64 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 64 H C 2.082 177.468 175.328 0.096 0.000 1.087 64 H CA 1.794 57.881 56.048 0.066 0.000 1.319 64 H CB -0.418 29.382 29.762 0.064 0.000 1.379 64 H HN 0.257 nan 8.280 nan 0.000 0.501 65 F N 0.237 120.177 119.950 -0.017 0.000 2.069 65 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 65 F C 2.181 177.919 175.800 -0.104 0.000 1.113 65 F CA 1.544 59.505 58.000 -0.065 0.000 1.214 65 F CB -0.679 38.323 39.000 0.003 0.000 0.978 65 F HN 0.322 nan 8.300 nan 0.000 0.474 66 L N 0.638 121.765 121.223 -0.160 0.000 2.240 66 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 66 L C 2.358 179.153 176.870 -0.125 0.000 1.106 66 L CA 1.527 56.231 54.840 -0.227 0.000 0.793 66 L CB -0.993 40.998 42.059 -0.113 0.000 0.927 66 L HN 0.178 nan 8.230 nan 0.000 0.446 67 K N -0.744 119.593 120.400 -0.106 0.000 2.032 67 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 67 K C 1.969 178.484 176.600 -0.141 0.000 1.048 67 K CA 1.544 57.779 56.287 -0.088 0.000 0.927 67 K CB -0.576 31.872 32.500 -0.085 0.000 0.712 67 K HN 0.455 nan 8.250 nan 0.000 0.441 68 G N -0.188 108.465 108.800 -0.245 0.000 2.418 68 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 68 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 68 G C 1.575 176.368 174.900 -0.178 0.000 1.158 68 G CA 0.930 45.894 45.100 -0.228 0.000 0.771 68 G HN 0.317 nan 8.290 nan 0.000 0.545 69 S N 0.642 116.220 115.700 -0.203 0.000 2.345 69 S HA -0.135 4.335 4.470 -0.000 0.000 0.220 69 S C 2.874 177.388 174.600 -0.144 0.000 1.031 69 S CA 1.805 59.934 58.200 -0.119 0.000 0.996 69 S CB -0.374 62.798 63.200 -0.046 0.000 0.882 69 S HN 0.633 nan 8.310 nan 0.000 0.445 70 S N 2.197 117.848 115.700 -0.083 0.000 2.370 70 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 70 S C 2.069 176.542 174.600 -0.212 0.000 1.033 70 S CA 1.150 59.211 58.200 -0.233 0.000 1.011 70 S CB -0.816 62.397 63.200 0.021 0.000 0.852 70 S HN 0.527 nan 8.310 nan 0.000 0.457 71 A N 2.253 124.998 122.820 -0.124 0.000 1.902 71 A HA 0.263 4.583 4.320 -0.000 0.000 0.217 71 A C 2.532 180.043 177.584 -0.121 0.000 1.181 71 A CA 1.838 53.816 52.037 -0.100 0.000 0.623 71 A CB -1.470 17.491 19.000 -0.064 0.000 0.818 71 A HN 0.923 nan 8.150 nan 0.000 0.443 72 A N -0.778 121.964 122.820 -0.130 0.000 2.015 72 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 72 A C 1.891 179.386 177.584 -0.149 0.000 1.163 72 A CA 1.265 53.234 52.037 -0.114 0.000 0.646 72 A CB -0.398 18.548 19.000 -0.091 0.000 0.806 72 A HN 0.466 nan 8.150 nan 0.000 0.448 73 L N -1.547 119.535 121.223 -0.235 0.000 2.607 73 L HA 0.242 4.582 4.340 -0.000 0.000 0.228 73 L C 1.557 178.244 176.870 -0.304 0.000 1.123 73 L CA 0.473 55.141 54.840 -0.285 0.000 0.890 73 L CB 0.035 41.836 42.059 -0.431 0.000 1.103 73 L HN 0.539 nan 8.230 nan 0.000 0.468 74 G N 0.842 109.491 108.800 -0.252 0.000 2.143 74 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 74 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 74 G C 0.266 175.011 174.900 -0.259 0.000 0.991 74 G CA -0.203 44.751 45.100 -0.244 0.000 0.689 74 G HN 0.269 nan 8.290 nan 0.000 0.522 75 L N 1.259 122.325 121.223 -0.262 0.000 2.423 75 L HA 0.227 4.567 4.340 -0.000 0.000 0.249 75 L C 2.052 178.872 176.870 -0.083 0.000 1.276 75 L CA 0.233 54.955 54.840 -0.195 0.000 1.199 75 L CB 0.131 42.037 42.059 -0.255 0.000 1.407 75 L HN 0.569 nan 8.230 nan 0.000 0.410 76 Q N 0.370 120.131 119.800 -0.065 0.000 2.311 76 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 76 Q C 1.670 177.722 176.000 0.087 0.000 0.954 76 Q CA 0.680 56.485 55.803 0.003 0.000 0.885 76 Q CB 0.056 28.783 28.738 -0.018 0.000 0.963 76 Q HN 0.538 nan 8.270 nan 0.000 0.471 77 R N 0.630 121.177 120.500 0.077 0.000 2.073 77 R HA 0.072 4.412 4.340 -0.000 0.000 0.229 77 R C 2.282 178.734 176.300 0.253 0.000 1.120 77 R CA 1.251 57.438 56.100 0.146 0.000 0.967 77 R CB -0.195 30.154 30.300 0.082 0.000 0.862 77 R HN 0.270 nan 8.270 nan 0.000 0.436 78 I N 0.794 121.490 120.570 0.210 0.000 2.208 78 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 78 I C 2.594 178.843 176.117 0.220 0.000 1.097 78 I CA 1.393 62.846 61.300 0.255 0.000 1.363 78 I CB -0.422 37.749 38.000 0.286 0.000 1.051 78 I HN 0.205 nan 8.210 nan 0.000 0.413 79 A N 0.030 122.948 122.820 0.162 0.000 1.902 79 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 79 A C 2.108 179.790 177.584 0.163 0.000 1.181 79 A CA 1.600 53.708 52.037 0.119 0.000 0.623 79 A CB -1.214 17.823 19.000 0.061 0.000 0.818 79 A HN 0.661 nan 8.150 nan 0.000 0.443 80 W N 0.730 122.064 121.300 0.057 0.000 2.355 80 W HA -0.192 4.468 4.660 -0.000 0.000 0.309 80 W C 1.991 178.582 176.519 0.120 0.000 1.206 80 W CA 2.427 59.815 57.345 0.072 0.000 1.284 80 W CB -0.340 29.155 29.460 0.058 0.000 1.145 80 W HN 0.110 nan 8.180 nan 0.000 0.502 81 V N 0.205 120.314 119.914 0.325 0.000 2.343 81 V HA -0.388 3.732 4.120 -0.000 0.000 0.247 81 V C 2.353 178.449 176.094 0.002 0.000 1.051 81 V CA 1.927 64.330 62.300 0.171 0.000 1.036 81 V CB -1.489 30.531 31.823 0.329 0.000 0.654 81 V HN 0.366 nan 8.190 nan 0.000 0.451 82 C N -0.045 119.285 119.300 0.051 0.000 2.413 82 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 82 C C 2.820 177.784 174.990 -0.042 0.000 1.248 82 C CA 1.553 60.585 59.018 0.024 0.000 1.742 82 C CB -0.877 26.893 27.740 0.049 0.000 2.017 82 C HN 0.740 nan 8.230 nan 0.000 0.481 83 E N 0.470 120.612 120.200 -0.096 0.000 2.106 83 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 83 E C 2.411 178.903 176.600 -0.179 0.000 0.984 83 E CA 0.965 57.291 56.400 -0.123 0.000 0.806 83 E CB -0.037 29.577 29.700 -0.144 0.000 0.750 83 E HN 0.445 nan 8.360 nan 0.000 0.458 84 R N 0.377 120.697 120.500 -0.300 0.000 2.081 84 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 84 R C 2.475 178.709 176.300 -0.111 0.000 1.131 84 R CA 1.240 57.200 56.100 -0.234 0.000 0.960 84 R CB -0.724 29.446 30.300 -0.217 0.000 0.856 84 R HN 0.374 nan 8.270 nan 0.000 0.436 85 I N 1.447 121.947 120.570 -0.116 0.000 2.208 85 I HA -0.319 3.850 4.170 -0.000 0.000 0.245 85 I C 2.588 178.678 176.117 -0.046 0.000 1.097 85 I CA 1.437 62.684 61.300 -0.090 0.000 1.363 85 I CB -0.285 37.673 38.000 -0.071 0.000 1.051 85 I HN 0.240 nan 8.210 nan 0.000 0.413 86 Q N 0.291 120.071 119.800 -0.034 0.000 2.084 86 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 86 Q C 1.913 177.897 176.000 -0.027 0.000 0.978 86 Q CA 1.844 57.638 55.803 -0.015 0.000 0.844 86 Q CB -0.286 28.456 28.738 0.006 0.000 0.898 86 Q HN 0.569 nan 8.270 nan 0.000 0.426 87 N N 0.267 118.947 118.700 -0.033 0.000 2.188 87 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 87 N C 1.707 177.214 175.510 -0.005 0.000 1.018 87 N CA 0.670 53.708 53.050 -0.021 0.000 0.858 87 N CB 0.011 38.486 38.487 -0.020 0.000 0.989 87 N HN 0.100 nan 8.380 nan 0.000 0.426 88 L N -0.268 120.966 121.223 0.019 0.000 2.046 88 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 88 L C 2.406 179.274 176.870 -0.004 0.000 1.077 88 L CA 1.302 56.195 54.840 0.088 0.000 0.747 88 L CB -0.735 41.379 42.059 0.091 0.000 0.896 88 L HN 0.285 nan 8.230 nan 0.000 0.432 89 G N -0.457 108.321 108.800 -0.037 0.000 2.443 89 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 89 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 89 G C 1.659 176.479 174.900 -0.134 0.000 1.131 89 G CA 0.198 45.253 45.100 -0.075 0.000 0.775 89 G HN 0.310 nan 8.290 nan 0.000 0.547 90 R N -0.069 120.358 120.500 -0.121 0.000 2.310 90 R HA 0.194 4.534 4.340 -0.000 0.000 0.202 90 R C 0.480 176.652 176.300 -0.214 0.000 0.933 90 R CA 0.028 56.048 56.100 -0.133 0.000 1.054 90 R CB 0.038 30.292 30.300 -0.076 0.000 0.985 90 R HN 0.186 nan 8.270 nan 0.000 0.489 91 K N -0.263 119.921 120.400 -0.359 0.000 3.125 91 K HA -0.184 4.136 4.320 -0.000 0.000 0.268 91 K C 0.278 176.803 176.600 -0.125 0.000 1.078 91 K CA 0.543 56.486 56.287 -0.573 0.000 0.775 91 K CB -0.701 31.331 32.500 -0.780 0.000 1.253 91 K HN 0.176 nan 8.250 nan 0.000 0.486 92 M N -0.271 119.316 119.600 -0.022 0.000 2.414 92 M HA 0.137 4.617 4.480 -0.000 0.000 0.251 92 M C 0.179 176.530 176.300 0.085 0.000 1.116 92 M CA 0.934 56.255 55.300 0.036 0.000 1.056 92 M CB 0.087 32.693 32.600 0.009 0.000 1.388 92 M HN 0.161 nan 8.290 nan 0.000 0.487 93 E N 0.248 120.528 120.200 0.133 0.000 2.367 93 E HA 0.288 4.638 4.350 -0.000 0.000 0.273 93 E C -0.244 176.481 176.600 0.209 0.000 0.903 93 E CA -0.358 56.105 56.400 0.104 0.000 0.764 93 E CB 1.634 31.391 29.700 0.095 0.000 1.252 93 E HN 0.278 nan 8.360 nan 0.000 0.446 94 H N 0.981 120.081 119.070 0.049 0.000 2.885 94 H HA 0.352 4.908 4.556 -0.000 0.000 0.237 94 H C -1.017 173.962 175.328 -0.581 0.000 1.229 94 H CA -0.367 55.536 56.048 -0.241 0.000 0.947 94 H CB -0.131 29.412 29.762 -0.364 0.000 2.223 94 H HN 0.225 nan 8.280 nan 0.000 0.628 95 F N 0.924 120.915 119.950 0.068 0.000 2.626 95 F HA 0.588 5.115 4.527 -0.000 0.000 0.311 95 F C -1.169 174.742 175.800 0.185 0.000 1.088 95 F CA -1.278 56.779 58.000 0.096 0.000 0.949 95 F CB 2.483 41.496 39.000 0.023 0.000 1.322 95 F HN 0.061 nan 8.300 nan 0.000 0.461 96 F N 2.941 123.034 119.950 0.238 0.000 2.604 96 F HA 0.627 5.154 4.527 0.000 0.000 0.316 96 F C -2.843 173.053 175.800 0.160 0.000 1.136 96 F CA -2.045 56.053 58.000 0.163 0.000 0.989 96 F CB 1.723 40.781 39.000 0.097 0.000 1.258 96 F HN 0.169 nan 8.300 nan 0.000 0.451 97 P HA 0.196 nan 4.420 nan 0.000 0.272 97 P C -1.210 176.081 177.300 -0.015 0.000 1.240 97 P CA -0.237 62.755 63.100 -0.180 0.000 0.791 97 P CB 0.488 32.042 31.700 -0.243 0.000 0.978 98 N N -0.156 118.568 118.700 0.040 0.000 2.408 98 N HA 0.116 4.856 4.740 -0.000 0.000 0.260 98 N C 0.801 176.355 175.510 0.073 0.000 1.242 98 N CA -0.405 52.700 53.050 0.092 0.000 0.959 98 N CB 0.446 38.976 38.487 0.072 0.000 1.201 98 N HN 0.249 nan 8.380 nan 0.000 0.511 99 K N -0.929 119.525 120.400 0.090 0.000 2.097 99 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 99 K C 1.196 177.821 176.600 0.042 0.000 1.049 99 K CA 1.505 57.840 56.287 0.080 0.000 0.933 99 K CB -0.281 32.265 32.500 0.077 0.000 0.717 99 K HN 0.669 nan 8.250 nan 0.000 0.442 100 T N 0.913 115.484 114.554 0.029 0.000 2.746 100 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 100 T C 1.396 176.093 174.700 -0.005 0.000 1.039 100 T CA 1.443 63.550 62.100 0.012 0.000 1.142 100 T CB -0.129 68.745 68.868 0.011 0.000 0.866 100 T HN 0.368 nan 8.240 nan 0.000 0.444 101 E N 0.383 120.576 120.200 -0.011 0.000 2.058 101 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 101 E C 2.084 178.650 176.600 -0.057 0.000 0.997 101 E CA 0.842 57.220 56.400 -0.036 0.000 0.801 101 E CB -0.135 29.539 29.700 -0.044 0.000 0.746 101 E HN 0.179 nan 8.360 nan 0.000 0.450 102 L N 0.344 121.537 121.223 -0.050 0.000 2.056 102 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 102 L C 2.592 179.431 176.870 -0.051 0.000 1.078 102 L CA 1.334 56.131 54.840 -0.072 0.000 0.749 102 L CB -1.068 40.977 42.059 -0.023 0.000 0.901 102 L HN 0.176 nan 8.230 nan 0.000 0.433 103 V N -2.401 117.504 119.914 -0.015 0.000 2.913 103 V HA -0.101 4.019 4.120 -0.000 0.000 0.260 103 V C 2.009 178.089 176.094 -0.024 0.000 1.098 103 V CA 1.397 63.691 62.300 -0.010 0.000 1.121 103 V CB -0.733 31.097 31.823 0.010 0.000 0.714 103 V HN 0.372 nan 8.190 nan 0.000 0.487 104 N N 1.692 120.372 118.700 -0.033 0.000 2.512 104 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 104 N C 1.804 177.284 175.510 -0.051 0.000 1.073 104 N CA 1.701 54.730 53.050 -0.036 0.000 0.911 104 N CB -0.283 38.184 38.487 -0.034 0.000 0.964 104 N HN 0.879 nan 8.380 nan 0.000 0.447 105 T N -2.394 112.117 114.554 -0.072 0.000 3.129 105 T HA 0.186 4.536 4.350 -0.000 0.000 0.251 105 T C 0.871 175.527 174.700 -0.074 0.000 1.117 105 T CA -0.192 61.854 62.100 -0.090 0.000 1.034 105 T CB -0.092 68.688 68.868 -0.147 0.000 0.968 105 T HN -0.023 nan 8.240 nan 0.000 0.526 106 L N 3.054 124.247 121.223 -0.051 0.000 2.525 106 L HA 0.110 4.450 4.340 -0.000 0.000 0.278 106 L C 2.057 178.913 176.870 -0.023 0.000 1.218 106 L CA -0.215 54.606 54.840 -0.032 0.000 0.878 106 L CB 0.584 42.636 42.059 -0.013 0.000 1.127 106 L HN 0.372 nan 8.230 nan 0.000 0.492 107 S N 0.443 116.134 115.700 -0.014 0.000 2.399 107 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 107 S C 0.521 175.124 174.600 0.004 0.000 1.022 107 S CA 0.822 59.019 58.200 -0.005 0.000 0.983 107 S CB -0.034 63.170 63.200 0.007 0.000 0.803 107 S HN 0.743 nan 8.310 nan 0.000 0.480 108 D N 0.290 120.696 120.400 0.010 0.000 2.358 108 D HA 0.335 4.975 4.640 -0.000 0.000 0.253 108 D C 0.142 176.449 176.300 0.012 0.000 1.288 108 D CA -0.434 53.573 54.000 0.013 0.000 0.950 108 D CB 1.301 42.115 40.800 0.023 0.000 1.197 108 D HN 0.102 nan 8.370 nan 0.000 0.550 109 K N 1.164 121.567 120.400 0.005 0.000 2.365 109 K HA -0.080 4.240 4.320 -0.000 0.000 0.199 109 K C 1.607 178.213 176.600 0.009 0.000 1.045 109 K CA 0.933 57.223 56.287 0.005 0.000 0.962 109 K CB 0.267 32.767 32.500 -0.000 0.000 0.759 109 K HN 0.381 nan 8.250 nan 0.000 0.469 110 S N 0.879 116.585 115.700 0.010 0.000 2.440 110 S HA -0.188 4.282 4.470 -0.000 0.000 0.238 110 S C 1.834 176.444 174.600 0.016 0.000 1.010 110 S CA 0.902 59.108 58.200 0.011 0.000 0.972 110 S CB -0.474 62.731 63.200 0.010 0.000 0.774 110 S HN 0.442 nan 8.310 nan 0.000 0.501 111 I N 0.071 120.653 120.570 0.020 0.000 2.657 111 I HA -0.089 4.081 4.170 -0.000 0.000 0.261 111 I C 1.624 177.754 176.117 0.023 0.000 1.212 111 I CA 1.075 62.391 61.300 0.026 0.000 1.453 111 I CB -0.067 37.954 38.000 0.034 0.000 1.092 111 I HN 0.289 nan 8.210 nan 0.000 0.452 112 I N 0.388 120.969 120.570 0.020 0.000 3.226 112 I HA -0.041 4.129 4.170 -0.000 0.000 0.277 112 I C 0.666 176.793 176.117 0.016 0.000 1.243 112 I CA 0.318 61.629 61.300 0.019 0.000 1.459 112 I CB -0.352 37.658 38.000 0.018 0.000 1.093 112 I HN 0.149 nan 8.210 nan 0.000 0.453 113 N N 1.028 119.736 118.700 0.014 0.000 2.454 113 N HA 0.297 5.037 4.740 -0.000 0.000 0.260 113 N C 0.954 176.471 175.510 0.012 0.000 1.218 113 N CA 0.786 53.843 53.050 0.012 0.000 0.904 113 N CB 0.256 38.749 38.487 0.010 0.000 1.065 113 N HN 0.308 nan 8.380 nan 0.000 0.462 114 G N 1.592 110.399 108.800 0.012 0.000 2.137 114 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.237 114 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.237 114 G C -0.071 174.837 174.900 0.013 0.000 1.002 114 G CA 0.325 45.432 45.100 0.012 0.000 0.702 114 G HN 0.679 nan 8.290 nan 0.000 0.515 115 I N -3.189 117.390 120.570 0.015 0.000 2.802 115 I HA 0.669 4.839 4.170 -0.000 0.000 0.298 115 I C -0.625 175.502 176.117 0.017 0.000 1.176 115 I CA -1.677 59.633 61.300 0.017 0.000 1.025 115 I CB 2.069 40.080 38.000 0.019 0.000 1.243 115 I HN -0.020 nan 8.210 nan 0.000 0.424 116 N N 4.965 123.675 118.700 0.018 0.000 2.406 116 N HA 0.302 5.042 4.740 -0.000 0.000 0.251 116 N C 0.727 176.250 175.510 0.023 0.000 1.069 116 N CA -0.671 52.391 53.050 0.019 0.000 0.947 116 N CB 0.887 39.384 38.487 0.018 0.000 1.111 116 N HN 0.833 nan 8.380 nan 0.000 0.497 117 I N -0.838 119.747 120.570 0.024 0.000 2.916 117 I HA 0.049 4.219 4.170 -0.000 0.000 0.267 117 I C -0.183 175.952 176.117 0.031 0.000 1.263 117 I CA 0.998 62.316 61.300 0.030 0.000 1.471 117 I CB 0.032 38.051 38.000 0.031 0.000 1.089 117 I HN 0.212 nan 8.210 nan 0.000 0.468 118 D N 1.093 121.509 120.400 0.026 0.000 2.369 118 D HA -0.029 4.611 4.640 -0.000 0.000 0.211 118 D C 1.745 178.058 176.300 0.021 0.000 1.077 118 D CA 0.291 54.306 54.000 0.024 0.000 0.842 118 D CB 0.327 41.140 40.800 0.022 0.000 0.947 118 D HN 0.504 nan 8.370 nan 0.000 0.509 119 E N 1.126 121.340 120.200 0.023 0.000 2.114 119 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 119 E C 0.536 177.150 176.600 0.023 0.000 1.008 119 E CA 1.380 57.793 56.400 0.023 0.000 0.810 119 E CB 0.211 29.925 29.700 0.025 0.000 0.739 119 E HN 0.000 nan 8.360 nan 0.000 0.456 120 D N 0.701 121.116 120.400 0.025 0.000 2.342 120 D HA 0.034 4.674 4.640 -0.000 0.000 0.221 120 D C -0.624 175.679 176.300 0.006 0.000 1.101 120 D CA 0.037 54.051 54.000 0.024 0.000 0.837 120 D CB -0.109 40.715 40.800 0.040 0.000 0.938 120 D HN 0.165 nan 8.370 nan 0.000 0.508 121 D N 1.658 122.061 120.400 0.005 0.000 2.443 121 D HA 0.085 4.725 4.640 -0.000 0.000 0.239 121 D C 0.730 177.027 176.300 -0.006 0.000 1.136 121 D CA 0.690 54.687 54.000 -0.005 0.000 0.879 121 D CB 1.244 42.047 40.800 0.004 0.000 1.195 121 D HN -0.009 nan 8.370 nan 0.000 0.443 122 E N 0.793 120.984 120.200 -0.016 0.000 2.359 122 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 122 E C -0.167 176.425 176.600 -0.014 0.000 0.920 122 E CA -0.677 55.717 56.400 -0.011 0.000 0.788 122 E CB 2.164 31.855 29.700 -0.014 0.000 1.279 122 E HN 0.559 nan 8.360 nan 0.000 0.438 123 E N 0.822 121.016 120.200 -0.009 0.000 2.393 123 E HA 0.723 5.073 4.350 -0.000 0.000 0.265 123 E C 0.008 176.601 176.600 -0.010 0.000 0.941 123 E CA -0.784 55.610 56.400 -0.010 0.000 0.801 123 E CB 1.805 31.502 29.700 -0.004 0.000 1.313 123 E HN 0.445 nan 8.360 nan 0.000 0.435 124 I N -3.892 116.672 120.570 -0.011 0.000 3.690 124 I HA 0.937 5.107 4.170 -0.000 0.000 0.280 124 I C -0.379 175.734 176.117 -0.008 0.000 1.145 124 I CA -0.865 60.429 61.300 -0.009 0.000 1.144 124 I CB 1.352 39.345 38.000 -0.012 0.000 1.378 124 I HN 0.962 nan 8.210 nan 0.000 0.478 133 E N 2.135 122.352 120.200 0.028 0.000 2.097 133 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 133 E C 0.849 177.527 176.600 0.131 0.000 1.000 133 E CA 1.197 57.636 56.400 0.066 0.000 0.804 133 E CB 0.231 29.984 29.700 0.089 0.000 0.740 133 E HN 0.343 nan 8.360 nan 0.000 0.454 134 N N 0.146 118.921 118.700 0.125 0.000 2.443 134 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 134 N C 1.685 177.270 175.510 0.125 0.000 1.037 134 N CA 0.732 53.887 53.050 0.175 0.000 0.896 134 N CB -0.262 38.276 38.487 0.084 0.000 0.959 134 N HN 0.010 nan 8.380 nan 0.000 0.442 135 S N 0.835 116.558 115.700 0.039 0.000 2.368 135 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 135 S C 1.946 176.512 174.600 -0.057 0.000 1.030 135 S CA 0.669 58.865 58.200 -0.007 0.000 0.999 135 S CB -0.186 62.998 63.200 -0.025 0.000 0.844 135 S HN 0.322 nan 8.310 nan 0.000 0.459 136 I N 0.110 120.592 120.570 -0.146 0.000 2.151 136 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 136 I C 2.021 177.939 176.117 -0.333 0.000 1.080 136 I CA 1.613 62.724 61.300 -0.315 0.000 1.339 136 I CB -0.595 37.067 38.000 -0.564 0.000 1.039 136 I HN 0.291 nan 8.210 nan 0.000 0.409 137 Y N 0.604 120.881 120.300 -0.039 0.000 2.263 137 Y HA -0.080 4.470 4.550 -0.000 0.000 0.292 137 Y C 2.394 178.269 175.900 -0.041 0.000 1.130 137 Y CA 0.871 58.951 58.100 -0.033 0.000 1.179 137 Y CB -0.615 37.828 38.460 -0.029 0.000 0.998 137 Y HN 0.040 nan 8.280 nan 0.000 0.532 138 L N -0.581 120.698 121.223 0.093 0.000 2.093 138 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 138 L C 2.147 179.013 176.870 -0.006 0.000 1.085 138 L CA 1.276 56.136 54.840 0.035 0.000 0.755 138 L CB -0.531 41.543 42.059 0.024 0.000 0.904 138 L HN 0.237 nan 8.230 nan 0.000 0.435 139 I N -0.462 120.096 120.570 -0.021 0.000 2.315 139 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 139 I C 2.335 178.429 176.117 -0.038 0.000 1.117 139 I CA 1.241 62.522 61.300 -0.032 0.000 1.404 139 I CB -0.143 37.834 38.000 -0.038 0.000 1.071 139 I HN 0.216 nan 8.210 nan 0.000 0.419 140 L N 0.161 121.360 121.223 -0.039 0.000 2.093 140 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 140 L C 2.463 179.249 176.870 -0.139 0.000 1.085 140 L CA 1.316 56.131 54.840 -0.041 0.000 0.755 140 L CB -0.369 41.694 42.059 0.007 0.000 0.904 140 L HN 0.192 nan 8.230 nan 0.000 0.435 141 I N -0.117 120.393 120.570 -0.101 0.000 2.252 141 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 141 I C 2.809 178.829 176.117 -0.161 0.000 1.102 141 I CA 1.096 62.310 61.300 -0.143 0.000 1.385 141 I CB -0.430 37.531 38.000 -0.065 0.000 1.064 141 I HN 0.187 nan 8.210 nan 0.000 0.414 142 A N 0.732 123.490 122.820 -0.103 0.000 1.883 142 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 142 A C 2.392 179.907 177.584 -0.116 0.000 1.186 142 A CA 2.165 54.148 52.037 -0.090 0.000 0.624 142 A CB -0.602 18.367 19.000 -0.051 0.000 0.822 142 A HN 0.375 nan 8.150 nan 0.000 0.444 143 K N -0.505 119.825 120.400 -0.118 0.000 2.097 143 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 143 K C 2.096 178.558 176.600 -0.230 0.000 1.049 143 K CA 1.181 57.412 56.287 -0.092 0.000 0.933 143 K CB -0.298 32.205 32.500 0.004 0.000 0.717 143 K HN 0.383 nan 8.250 nan 0.000 0.442 144 A N 1.133 123.623 122.820 -0.550 0.000 1.929 144 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 144 A C 1.974 179.353 177.584 -0.341 0.000 1.176 144 A CA 0.964 52.493 52.037 -0.847 0.000 0.628 144 A CB -0.490 17.802 19.000 -1.181 0.000 0.816 144 A HN 0.371 nan 8.150 nan 0.000 0.444 145 L N 0.659 121.723 121.223 -0.264 0.000 2.012 145 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 145 L C 1.807 178.521 176.870 -0.260 0.000 1.073 145 L CA 2.289 56.982 54.840 -0.245 0.000 0.748 145 L CB -0.929 41.022 42.059 -0.179 0.000 0.891 145 L HN 0.326 nan 8.230 nan 0.000 0.431 146 N N -0.413 118.191 118.700 -0.160 0.000 2.104 146 N HA -0.241 4.499 4.740 -0.000 0.000 0.190 146 N C 1.857 177.333 175.510 -0.056 0.000 1.024 146 N CA 1.449 54.439 53.050 -0.100 0.000 0.853 146 N CB -0.304 38.159 38.487 -0.041 0.000 1.008 146 N HN 0.490 nan 8.380 nan 0.000 0.424 147 Q N 0.928 120.729 119.800 0.002 0.000 2.050 147 Q HA 0.010 4.350 4.340 -0.000 0.000 0.202 147 Q C 1.887 177.926 176.000 0.064 0.000 0.980 147 Q CA 1.649 57.523 55.803 0.118 0.000 0.840 147 Q CB -0.345 28.599 28.738 0.345 0.000 0.898 147 Q HN 0.217 nan 8.270 nan 0.000 0.424 148 S N 0.125 115.798 115.700 -0.045 0.000 2.370 148 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 148 S C 1.832 176.314 174.600 -0.197 0.000 1.033 148 S CA 1.453 59.591 58.200 -0.102 0.000 1.011 148 S CB -0.280 62.744 63.200 -0.293 0.000 0.852 148 S HN 0.400 nan 8.310 nan 0.000 0.457 149 R N 0.355 120.634 120.500 -0.368 0.000 2.081 149 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 149 R C 2.366 178.719 176.300 0.088 0.000 1.131 149 R CA 1.193 57.177 56.100 -0.193 0.000 0.960 149 R CB -0.536 29.655 30.300 -0.182 0.000 0.856 149 R HN 0.297 nan 8.270 nan 0.000 0.436 150 L N 1.453 122.709 121.223 0.056 0.000 2.017 150 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 150 L C 1.898 178.848 176.870 0.133 0.000 1.073 150 L CA 1.877 56.771 54.840 0.090 0.000 0.745 150 L CB -0.339 41.764 42.059 0.072 0.000 0.894 150 L HN 0.048 nan 8.230 nan 0.000 0.432 151 E N -0.643 119.655 120.200 0.163 0.000 2.118 151 E HA -0.256 4.093 4.350 -0.000 0.000 0.195 151 E C 2.105 178.871 176.600 0.277 0.000 0.992 151 E CA 1.367 57.886 56.400 0.197 0.000 0.804 151 E CB -0.561 29.272 29.700 0.222 0.000 0.741 151 E HN 0.544 nan 8.360 nan 0.000 0.458 152 F N 2.181 122.241 119.950 0.183 0.000 2.075 152 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 152 F C 2.383 178.285 175.800 0.171 0.000 1.113 152 F CA 1.604 59.753 58.000 0.249 0.000 1.218 152 F CB -0.283 38.958 39.000 0.402 0.000 0.984 152 F HN -0.125 nan 8.300 nan 0.000 0.472 153 K N 0.322 120.759 120.400 0.061 0.000 2.044 153 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 153 K C 2.189 178.768 176.600 -0.036 0.000 1.049 153 K CA 1.995 58.244 56.287 -0.063 0.000 0.927 153 K CB -0.390 32.122 32.500 0.021 0.000 0.713 153 K HN 0.389 nan 8.250 nan 0.000 0.443 154 L N 0.191 121.433 121.223 0.032 0.000 2.046 154 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 154 L C 2.664 179.553 176.870 0.031 0.000 1.077 154 L CA 1.190 56.052 54.840 0.037 0.000 0.747 154 L CB -0.684 41.409 42.059 0.056 0.000 0.896 154 L HN 0.295 nan 8.230 nan 0.000 0.432 155 A N 0.379 123.225 122.820 0.043 0.000 1.883 155 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 155 A C 2.402 179.987 177.584 0.001 0.000 1.186 155 A CA 1.713 53.771 52.037 0.036 0.000 0.624 155 A CB -0.534 18.531 19.000 0.108 0.000 0.822 155 A HN 0.327 nan 8.150 nan 0.000 0.444 156 R N -0.690 119.760 120.500 -0.085 0.000 2.096 156 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 156 R C 2.026 178.316 176.300 -0.016 0.000 1.127 156 R CA 1.554 57.591 56.100 -0.105 0.000 0.968 156 R CB -0.506 29.630 30.300 -0.273 0.000 0.861 156 R HN 0.598 nan 8.270 nan 0.000 0.440 157 I N 0.886 121.452 120.570 -0.006 0.000 2.142 157 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 157 I C 2.335 178.497 176.117 0.075 0.000 1.078 157 I CA 1.306 62.625 61.300 0.031 0.000 1.343 157 I CB -0.273 37.743 38.000 0.027 0.000 1.046 157 I HN 0.159 nan 8.210 nan 0.000 0.405 158 E N 0.790 121.042 120.200 0.088 0.000 2.031 158 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 158 E C 2.370 179.097 176.600 0.212 0.000 0.994 158 E CA 1.300 57.788 56.400 0.147 0.000 0.800 158 E CB -0.437 29.350 29.700 0.145 0.000 0.752 158 E HN 0.493 nan 8.360 nan 0.000 0.447 159 L N 1.018 122.351 121.223 0.184 0.000 2.046 159 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 159 L C 2.602 179.695 176.870 0.371 0.000 1.077 159 L CA 1.009 56.022 54.840 0.289 0.000 0.747 159 L CB -0.354 41.833 42.059 0.213 0.000 0.896 159 L HN 0.026 nan 8.230 nan 0.000 0.432 160 S N 0.134 115.968 115.700 0.223 0.000 2.368 160 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 160 S C 1.852 176.556 174.600 0.175 0.000 1.030 160 S CA 1.815 60.127 58.200 0.187 0.000 0.999 160 S CB -0.192 63.066 63.200 0.097 0.000 0.844 160 S HN 0.510 nan 8.310 nan 0.000 0.459 161 K N 0.425 120.917 120.400 0.153 0.000 2.057 161 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 161 K C 2.038 178.699 176.600 0.103 0.000 1.049 161 K CA 1.573 57.925 56.287 0.108 0.000 0.931 161 K CB -0.625 31.930 32.500 0.092 0.000 0.714 161 K HN 0.378 nan 8.250 nan 0.000 0.440 162 Y N 0.734 121.064 120.300 0.049 0.000 2.181 162 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 162 Y C 1.207 177.023 175.900 -0.140 0.000 1.146 162 Y CA 1.411 59.472 58.100 -0.065 0.000 1.164 162 Y CB -0.054 38.386 38.460 -0.032 0.000 0.982 162 Y HN 0.037 nan 8.280 nan 0.000 0.515 163 Y N 0.812 121.194 120.300 0.136 0.000 2.490 163 Y HA 0.108 4.658 4.550 0.000 0.000 0.281 163 Y C 0.635 176.523 175.900 -0.020 0.000 1.174 163 Y CA 0.192 58.316 58.100 0.041 0.000 1.295 163 Y CB -0.405 38.138 38.460 0.138 0.000 1.062 163 Y HN 0.159 nan 8.280 nan 0.000 0.522 164 N N 0.771 119.515 118.700 0.074 0.000 2.721 164 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 164 N C -0.220 175.331 175.510 0.068 0.000 1.072 164 N CA 1.571 54.644 53.050 0.037 0.000 0.710 164 N CB -1.242 37.239 38.487 -0.009 0.000 0.993 164 N HN 0.340 nan 8.380 nan 0.000 0.547 165 T N -0.462 114.156 114.554 0.106 0.000 3.012 165 T HA 0.274 4.624 4.350 -0.000 0.000 0.330 165 T C -1.183 173.560 174.700 0.073 0.000 1.321 165 T CA -0.694 61.452 62.100 0.077 0.000 1.067 165 T CB 0.766 69.677 68.868 0.071 0.000 1.235 165 T HN 0.088 nan 8.240 nan 0.000 0.479 166 N N 3.573 122.299 118.700 0.043 0.000 2.427 166 N HA 0.420 5.160 4.740 -0.000 0.000 0.269 166 N C -0.316 175.206 175.510 0.019 0.000 1.235 166 N CA 0.215 53.283 53.050 0.031 0.000 0.934 166 N CB 0.069 38.567 38.487 0.019 0.000 1.121 166 N HN 0.451 nan 8.380 nan 0.000 0.480 167 L N 0.000 121.233 121.223 0.017 0.000 2.949 167 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 167 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 167 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502