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 2qkm_1_F DATA FIRST_RESID 1 DATA SEQUENCE MSFTNATFSQ VLDDLSARFI LNLPAEEQSS VERLCFQIEQ AHWFYEDFIR DATA SEQUENCE AQNDQLPSLG LRVFSAKLFA HCPLLWKWSK VHEEAFDDFL RYKTRIPVRG DATA SEQUENCE AIMLDMSMQQ CVLVKGWKAS SGWGFPKGKI DKDESDVDCA IREVYEETGF DATA SEQUENCE DCSSRINPNE FIDMTIRGQN VRLYIIPGIS LDTRFESRTR KEISKIEWHN DATA SEQUENCE LMDLPTFKKN XXXXMKNKFY MVIPFLAPLK KWIKKRNIAN NTTKEKNISV DATA SEQUENCE DVDADASSQL LSLLKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 S N -0.233 115.404 115.700 -0.105 0.000 2.399 2 S HA -0.013 4.449 4.470 -0.014 0.000 0.231 2 S C 0.975 175.334 174.600 -0.401 0.000 1.022 2 S CA 1.210 59.216 58.200 -0.323 0.000 0.983 2 S CB -0.424 62.457 63.200 -0.533 0.000 0.803 2 S HN 0.557 nan 8.310 nan 0.000 0.480 3 F N 2.599 122.599 119.950 0.083 0.000 2.639 3 F HA 0.251 4.769 4.527 -0.015 0.000 0.300 3 F C 2.233 178.083 175.800 0.084 0.000 1.109 3 F CA 0.042 58.102 58.000 0.101 0.000 1.335 3 F CB -0.388 38.697 39.000 0.142 0.000 1.014 3 F HN 0.237 nan 8.300 nan 0.000 0.537 4 T N -2.770 111.886 114.554 0.171 0.000 2.788 4 T HA -0.201 4.141 4.350 -0.014 0.000 0.268 4 T C 1.337 176.106 174.700 0.115 0.000 1.044 4 T CA 1.639 63.815 62.100 0.126 0.000 1.139 4 T CB -0.328 68.587 68.868 0.078 0.000 0.867 4 T HN 0.355 nan 8.240 nan 0.000 0.454 5 N N 0.616 119.380 118.700 0.107 0.000 2.177 5 N HA 0.497 5.229 4.740 -0.014 0.000 0.218 5 N C -0.089 175.492 175.510 0.119 0.000 1.182 5 N CA -0.311 52.796 53.050 0.095 0.000 0.882 5 N CB 0.515 39.039 38.487 0.063 0.000 1.052 5 N HN 0.455 nan 8.380 nan 0.000 0.519 6 A N 1.203 124.127 122.820 0.174 0.000 2.440 6 A HA 0.267 4.578 4.320 -0.014 0.000 0.251 6 A C 0.936 178.645 177.584 0.208 0.000 1.089 6 A CA -0.294 51.867 52.037 0.208 0.000 0.779 6 A CB 0.030 19.234 19.000 0.340 0.000 1.022 6 A HN 0.281 nan 8.150 nan 0.000 0.492 7 T N -0.193 114.468 114.554 0.180 0.000 2.748 7 T HA 0.185 4.527 4.350 -0.014 0.000 0.304 7 T C 0.883 175.737 174.700 0.257 0.000 1.041 7 T CA 0.268 62.484 62.100 0.193 0.000 1.033 7 T CB 0.112 69.073 68.868 0.155 0.000 0.995 7 T HN 0.605 nan 8.240 nan 0.000 0.536 8 F N 0.976 120.978 119.950 0.086 0.000 2.134 8 F HA -0.025 4.495 4.527 -0.012 0.000 0.299 8 F C 2.810 178.616 175.800 0.011 0.000 1.097 8 F CA 1.775 59.812 58.000 0.062 0.000 1.264 8 F CB -1.148 37.885 39.000 0.055 0.000 1.001 8 F HN 0.713 nan 8.300 nan 0.000 0.479 9 S N -0.150 115.543 115.700 -0.013 0.000 2.353 9 S HA -0.282 4.180 4.470 -0.014 0.000 0.222 9 S C 2.052 176.630 174.600 -0.037 0.000 1.035 9 S CA 1.823 59.992 58.200 -0.053 0.000 1.025 9 S CB -0.511 62.771 63.200 0.135 0.000 0.902 9 S HN 0.644 nan 8.310 nan 0.000 0.440 10 Q N -0.157 119.679 119.800 0.061 0.000 2.135 10 Q HA -0.079 4.252 4.340 -0.014 0.000 0.204 10 Q C 2.299 178.365 176.000 0.110 0.000 0.981 10 Q CA 1.692 57.554 55.803 0.099 0.000 0.856 10 Q CB -0.300 28.522 28.738 0.140 0.000 0.902 10 Q HN 0.477 nan 8.270 nan 0.000 0.425 11 V N 0.833 120.803 119.914 0.093 0.000 2.427 11 V HA -0.230 3.882 4.120 -0.014 0.000 0.248 11 V C 2.073 178.098 176.094 -0.116 0.000 1.051 11 V CA 1.388 63.736 62.300 0.080 0.000 1.048 11 V CB -0.318 31.588 31.823 0.139 0.000 0.666 11 V HN 0.339 nan 8.190 nan 0.000 0.456 12 L N -0.593 120.396 121.223 -0.390 0.000 2.109 12 L HA -0.130 4.202 4.340 -0.014 0.000 0.207 12 L C 2.322 178.980 176.870 -0.352 0.000 1.086 12 L CA 1.277 55.746 54.840 -0.619 0.000 0.760 12 L CB -0.609 40.638 42.059 -1.354 0.000 0.910 12 L HN 0.306 nan 8.230 nan 0.000 0.437 13 D N 0.045 120.345 120.400 -0.167 0.000 2.104 13 D HA -0.229 4.402 4.640 -0.014 0.000 0.194 13 D C 1.709 178.027 176.300 0.031 0.000 0.994 13 D CA 1.583 55.604 54.000 0.036 0.000 0.830 13 D CB -0.109 40.749 40.800 0.098 0.000 0.959 13 D HN 0.312 nan 8.370 nan 0.000 0.452 14 D N -0.149 120.295 120.400 0.073 0.000 2.087 14 D HA -0.117 4.514 4.640 -0.014 0.000 0.192 14 D C 2.301 178.656 176.300 0.091 0.000 0.993 14 D CA 0.873 54.952 54.000 0.132 0.000 0.828 14 D CB -0.169 40.833 40.800 0.336 0.000 0.968 14 D HN 0.059 nan 8.370 nan 0.000 0.448 15 L N 0.073 121.340 121.223 0.073 0.000 2.051 15 L HA -0.241 4.090 4.340 -0.014 0.000 0.214 15 L C 2.619 179.590 176.870 0.169 0.000 1.076 15 L CA 1.445 56.364 54.840 0.132 0.000 0.758 15 L CB -0.724 41.395 42.059 0.101 0.000 0.890 15 L HN 0.177 nan 8.230 nan 0.000 0.433 16 S N -0.448 115.280 115.700 0.047 0.000 2.343 16 S HA -0.201 4.261 4.470 -0.014 0.000 0.219 16 S C 2.170 176.783 174.600 0.023 0.000 1.033 16 S CA 1.306 59.521 58.200 0.025 0.000 1.014 16 S CB -0.195 62.991 63.200 -0.023 0.000 0.915 16 S HN 0.441 nan 8.310 nan 0.000 0.435 17 A N 1.866 124.688 122.820 0.002 0.000 1.958 17 A HA -0.207 4.105 4.320 -0.014 0.000 0.221 17 A C 2.262 179.821 177.584 -0.042 0.000 1.178 17 A CA 2.071 54.094 52.037 -0.023 0.000 0.642 17 A CB -0.825 18.166 19.000 -0.015 0.000 0.816 17 A HN 0.684 nan 8.150 nan 0.000 0.453 18 R N -2.398 118.077 120.500 -0.042 0.000 2.093 18 R HA 0.005 4.337 4.340 -0.014 0.000 0.224 18 R C 1.492 177.600 176.300 -0.319 0.000 1.101 18 R CA 1.636 57.617 56.100 -0.199 0.000 0.979 18 R CB -0.166 29.985 30.300 -0.249 0.000 0.877 18 R HN 0.500 nan 8.270 nan 0.000 0.441 19 F N -0.673 119.261 119.950 -0.025 0.000 2.514 19 F HA 0.197 4.715 4.527 -0.015 0.000 0.281 19 F C 1.903 177.726 175.800 0.039 0.000 1.060 19 F CA 0.202 58.221 58.000 0.031 0.000 1.397 19 F CB 0.369 39.413 39.000 0.073 0.000 1.129 19 F HN -0.011 nan 8.300 nan 0.000 0.620 20 I N -3.516 117.157 120.570 0.171 0.000 4.433 20 I HA 0.185 4.346 4.170 -0.014 0.000 0.322 20 I C 1.697 177.785 176.117 -0.049 0.000 1.284 20 I CA 0.177 61.514 61.300 0.060 0.000 1.269 20 I CB -0.131 37.877 38.000 0.014 0.000 1.219 20 I HN 0.011 nan 8.210 nan 0.000 0.436 21 L N 2.537 123.719 121.223 -0.068 0.000 2.191 21 L HA 0.022 4.354 4.340 -0.014 0.000 0.212 21 L C 0.908 177.714 176.870 -0.107 0.000 1.103 21 L CA 2.111 56.877 54.840 -0.125 0.000 0.769 21 L CB -0.861 41.128 42.059 -0.118 0.000 0.908 21 L HN 0.365 nan 8.230 nan 0.000 0.438 22 N N -1.574 117.085 118.700 -0.068 0.000 2.235 22 N HA 0.245 4.976 4.740 -0.014 0.000 0.231 22 N C -0.424 175.063 175.510 -0.038 0.000 1.177 22 N CA -0.267 52.747 53.050 -0.059 0.000 0.874 22 N CB 0.280 38.734 38.487 -0.055 0.000 1.097 22 N HN 0.160 nan 8.380 nan 0.000 0.518 23 L N 1.551 122.758 121.223 -0.027 0.000 2.483 23 L HA 0.175 4.506 4.340 -0.014 0.000 0.275 23 L C -1.805 175.054 176.870 -0.018 0.000 1.220 23 L CA -1.421 53.416 54.840 -0.005 0.000 0.833 23 L CB 0.050 42.118 42.059 0.015 0.000 1.102 23 L HN -0.091 nan 8.230 nan 0.000 0.490 24 P HA 0.008 nan 4.420 nan 0.000 0.268 24 P C 0.117 177.413 177.300 -0.007 0.000 1.205 24 P CA -0.036 63.059 63.100 -0.008 0.000 0.771 24 P CB 0.870 32.570 31.700 0.001 0.000 0.858 25 A N 4.141 126.953 122.820 -0.014 0.000 1.881 25 A HA -0.305 4.007 4.320 -0.014 0.000 0.219 25 A C 1.957 179.553 177.584 0.020 0.000 1.215 25 A CA 2.461 54.493 52.037 -0.008 0.000 0.648 25 A CB -1.534 17.461 19.000 -0.008 0.000 0.832 25 A HN 0.742 nan 8.150 nan 0.000 0.455 26 E N -0.269 119.944 120.200 0.022 0.000 2.273 26 E HA -0.242 4.099 4.350 -0.014 0.000 0.198 26 E C 1.568 178.195 176.600 0.045 0.000 1.002 26 E CA 1.629 58.048 56.400 0.033 0.000 0.828 26 E CB -0.328 29.384 29.700 0.021 0.000 0.747 26 E HN 0.784 nan 8.360 nan 0.000 0.491 27 E N 0.355 120.580 120.200 0.042 0.000 2.250 27 E HA -0.070 4.272 4.350 -0.014 0.000 0.192 27 E C 2.000 178.649 176.600 0.083 0.000 0.986 27 E CA 0.451 56.888 56.400 0.061 0.000 0.849 27 E CB 0.066 29.801 29.700 0.057 0.000 0.797 27 E HN 0.408 nan 8.360 nan 0.000 0.482 28 Q N 0.162 119.995 119.800 0.056 0.000 2.291 28 Q HA -0.042 4.289 4.340 -0.014 0.000 0.205 28 Q C 1.878 177.984 176.000 0.177 0.000 0.970 28 Q CA 0.934 56.762 55.803 0.041 0.000 0.876 28 Q CB 0.168 28.872 28.738 -0.058 0.000 0.935 28 Q HN -0.013 nan 8.270 nan 0.000 0.455 29 S N -0.693 115.111 115.700 0.173 0.000 2.540 29 S HA 0.090 4.551 4.470 -0.014 0.000 0.218 29 S C 0.246 174.926 174.600 0.135 0.000 0.977 29 S CA -0.441 57.890 58.200 0.218 0.000 0.918 29 S CB 0.435 63.736 63.200 0.169 0.000 0.806 29 S HN 0.147 nan 8.310 nan 0.000 0.496 30 S N 1.404 117.175 115.700 0.119 0.000 2.422 30 S HA 0.348 4.810 4.470 -0.014 0.000 0.308 30 S C 1.471 176.147 174.600 0.127 0.000 1.097 30 S CA -0.285 57.962 58.200 0.078 0.000 1.099 30 S CB 1.073 64.309 63.200 0.059 0.000 0.976 30 S HN 0.545 nan 8.310 nan 0.000 0.471 31 V N 3.848 123.808 119.914 0.077 0.000 2.324 31 V HA -0.178 3.933 4.120 -0.014 0.000 0.250 31 V C 1.953 178.096 176.094 0.082 0.000 1.060 31 V CA 2.099 64.503 62.300 0.173 0.000 1.042 31 V CB -1.203 30.556 31.823 -0.106 0.000 0.650 31 V HN 0.906 nan 8.190 nan 0.000 0.450 32 E N 0.104 120.229 120.200 -0.125 0.000 2.012 32 E HA -0.238 4.103 4.350 -0.014 0.000 0.197 32 E C 2.432 179.179 176.600 0.245 0.000 1.007 32 E CA 1.695 58.128 56.400 0.055 0.000 0.816 32 E CB -0.299 29.431 29.700 0.050 0.000 0.762 32 E HN 0.425 nan 8.360 nan 0.000 0.451 33 R N 0.806 121.413 120.500 0.179 0.000 2.112 33 R HA -0.180 4.151 4.340 -0.014 0.000 0.242 33 R C 2.322 178.818 176.300 0.328 0.000 1.137 33 R CA 0.969 57.191 56.100 0.202 0.000 0.944 33 R CB -1.241 29.134 30.300 0.125 0.000 0.857 33 R HN 0.165 nan 8.270 nan 0.000 0.435 34 L N 0.294 121.716 121.223 0.330 0.000 1.989 34 L HA -0.215 4.116 4.340 -0.014 0.000 0.211 34 L C 2.465 179.692 176.870 0.594 0.000 1.071 34 L CA 1.926 57.005 54.840 0.399 0.000 0.749 34 L CB -1.129 41.111 42.059 0.303 0.000 0.890 34 L HN 0.406 nan 8.230 nan 0.000 0.431 35 C N -0.906 118.819 119.300 0.709 0.000 2.398 35 C HA -0.277 4.174 4.460 -0.014 0.000 0.276 35 C C 2.755 178.009 174.990 0.442 0.000 1.222 35 C CA 1.113 60.469 59.018 0.564 0.000 1.746 35 C CB -1.422 26.622 27.740 0.507 0.000 2.039 35 C HN 0.651 nan 8.230 nan 0.000 0.470 36 F N 1.480 121.611 119.950 0.302 0.000 2.065 36 F HA -0.219 4.298 4.527 -0.015 0.000 0.298 36 F C 2.550 178.500 175.800 0.250 0.000 1.112 36 F CA 2.479 60.622 58.000 0.239 0.000 1.212 36 F CB -0.520 38.604 39.000 0.207 0.000 0.975 36 F HN 0.258 nan 8.300 nan 0.000 0.476 37 Q N 0.247 120.313 119.800 0.443 0.000 2.119 37 Q HA -0.120 4.212 4.340 -0.014 0.000 0.201 37 Q C 2.494 178.632 176.000 0.229 0.000 0.972 37 Q CA 1.706 57.735 55.803 0.376 0.000 0.847 37 Q CB -0.598 28.397 28.738 0.428 0.000 0.903 37 Q HN 0.546 nan 8.270 nan 0.000 0.433 38 I N 0.834 121.582 120.570 0.297 0.000 2.394 38 I HA -0.225 3.937 4.170 -0.014 0.000 0.251 38 I C 1.990 178.241 176.117 0.224 0.000 1.136 38 I CA 0.911 62.405 61.300 0.324 0.000 1.425 38 I CB -0.121 38.174 38.000 0.492 0.000 1.079 38 I HN 0.236 nan 8.210 nan 0.000 0.425 39 E N 0.330 120.602 120.200 0.120 0.000 2.072 39 E HA -0.214 4.128 4.350 -0.014 0.000 0.191 39 E C 2.171 178.766 176.600 -0.008 0.000 0.985 39 E CA 0.814 57.238 56.400 0.041 0.000 0.801 39 E CB -0.057 29.619 29.700 -0.039 0.000 0.750 39 E HN 0.486 nan 8.360 nan 0.000 0.452 40 Q N 0.497 120.230 119.800 -0.112 0.000 2.020 40 Q HA -0.127 4.205 4.340 -0.014 0.000 0.202 40 Q C 2.322 178.128 176.000 -0.324 0.000 0.982 40 Q CA 1.415 57.175 55.803 -0.072 0.000 0.838 40 Q CB -0.501 28.274 28.738 0.061 0.000 0.899 40 Q HN 0.242 nan 8.270 nan 0.000 0.423 41 A N 0.780 123.099 122.820 -0.835 0.000 1.892 41 A HA -0.279 4.033 4.320 -0.014 0.000 0.218 41 A C 1.987 179.373 177.584 -0.329 0.000 1.188 41 A CA 2.165 53.669 52.037 -0.889 0.000 0.631 41 A CB -1.035 17.769 19.000 -0.327 0.000 0.822 41 A HN 0.511 nan 8.150 nan 0.000 0.447 42 H N -1.887 116.880 119.070 -0.504 0.000 2.319 42 H HA -0.242 4.305 4.556 -0.015 0.000 0.297 42 H C 1.774 176.855 175.328 -0.411 0.000 1.097 42 H CA 2.418 57.871 56.048 -0.992 0.000 1.285 42 H CB -0.563 28.839 29.762 -0.599 0.000 1.368 42 H HN 0.721 nan 8.280 nan 0.000 0.495 43 W N 0.093 121.121 121.300 -0.453 0.000 2.379 43 W HA -0.171 4.480 4.660 -0.016 0.000 0.307 43 W C 2.040 178.369 176.519 -0.315 0.000 1.200 43 W CA 1.401 58.490 57.345 -0.427 0.000 1.297 43 W CB -1.158 28.145 29.460 -0.261 0.000 1.140 43 W HN 0.173 nan 8.180 nan 0.000 0.507 44 F N 0.272 119.878 119.950 -0.575 0.000 2.141 44 F HA -0.343 4.177 4.527 -0.012 0.000 0.300 44 F C 2.407 177.971 175.800 -0.394 0.000 1.079 44 F CA 2.581 60.271 58.000 -0.516 0.000 1.264 44 F CB -0.771 38.264 39.000 0.059 0.000 1.011 44 F HN 0.156 nan 8.300 nan 0.000 0.487 45 Y N 0.408 120.552 120.300 -0.261 0.000 2.262 45 Y HA -0.005 4.537 4.550 -0.013 0.000 0.295 45 Y C 2.317 178.005 175.900 -0.354 0.000 1.121 45 Y CA 1.302 59.279 58.100 -0.206 0.000 1.144 45 Y CB -0.654 37.702 38.460 -0.172 0.000 1.043 45 Y HN -0.089 nan 8.280 nan 0.000 0.528 46 E N 0.533 120.299 120.200 -0.723 0.000 2.051 46 E HA -0.200 4.142 4.350 -0.014 0.000 0.192 46 E C 1.558 177.758 176.600 -0.666 0.000 0.991 46 E CA 1.700 57.658 56.400 -0.737 0.000 0.799 46 E CB -0.252 29.049 29.700 -0.666 0.000 0.748 46 E HN 0.550 nan 8.360 nan 0.000 0.449 47 D N -1.434 118.443 120.400 -0.871 0.000 2.213 47 D HA -0.010 4.621 4.640 -0.014 0.000 0.205 47 D C 1.314 177.079 176.300 -0.890 0.000 0.961 47 D CA 0.543 53.958 54.000 -0.974 0.000 0.853 47 D CB 0.123 40.013 40.800 -1.516 0.000 0.967 47 D HN 0.087 nan 8.370 nan 0.000 0.496 48 F N -0.729 118.847 119.950 -0.623 0.000 2.557 48 F HA 0.345 4.863 4.527 -0.015 0.000 0.278 48 F C 2.022 177.644 175.800 -0.297 0.000 1.051 48 F CA -0.143 57.564 58.000 -0.488 0.000 1.357 48 F CB -0.164 38.366 39.000 -0.783 0.000 1.104 48 F HN -0.141 nan 8.300 nan 0.000 0.654 49 I N -0.115 120.372 120.570 -0.137 0.000 2.339 49 I HA -0.126 4.035 4.170 -0.014 0.000 0.245 49 I C 2.304 178.347 176.117 -0.123 0.000 1.096 49 I CA 0.801 62.031 61.300 -0.117 0.000 1.408 49 I CB -0.328 37.554 38.000 -0.197 0.000 1.092 49 I HN -0.014 nan 8.210 nan 0.000 0.423 50 R N 0.981 121.296 120.500 -0.310 0.000 2.159 50 R HA -0.159 4.173 4.340 -0.014 0.000 0.237 50 R C 2.318 178.538 176.300 -0.133 0.000 1.131 50 R CA 1.421 57.357 56.100 -0.272 0.000 0.982 50 R CB -0.401 29.628 30.300 -0.451 0.000 0.868 50 R HN 0.372 nan 8.270 nan 0.000 0.453 51 A N 0.965 123.722 122.820 -0.105 0.000 1.969 51 A HA -0.166 4.146 4.320 -0.014 0.000 0.218 51 A C 1.921 179.518 177.584 0.021 0.000 1.169 51 A CA 1.000 53.017 52.037 -0.034 0.000 0.635 51 A CB -0.163 18.834 19.000 -0.005 0.000 0.810 51 A HN 0.328 nan 8.150 nan 0.000 0.445 52 Q N -1.010 118.822 119.800 0.053 0.000 2.245 52 Q HA -0.005 4.326 4.340 -0.014 0.000 0.201 52 Q C 0.424 176.480 176.000 0.094 0.000 0.955 52 Q CA 0.861 56.725 55.803 0.101 0.000 0.870 52 Q CB 0.042 28.890 28.738 0.183 0.000 0.945 52 Q HN 0.761 nan 8.270 nan 0.000 0.461 53 N N 0.695 119.439 118.700 0.073 0.000 2.621 53 N HA 0.008 4.740 4.740 -0.014 0.000 0.271 53 N C -0.884 174.640 175.510 0.023 0.000 1.181 53 N CA -0.064 53.028 53.050 0.069 0.000 0.805 53 N CB 0.937 39.498 38.487 0.123 0.000 1.351 53 N HN -0.029 nan 8.380 nan 0.000 0.539 54 D N 1.936 122.339 120.400 0.005 0.000 2.363 54 D HA -0.118 4.513 4.640 -0.014 0.000 0.226 54 D C 0.912 177.193 176.300 -0.032 0.000 1.020 54 D CA 0.592 54.575 54.000 -0.028 0.000 0.892 54 D CB 0.308 41.092 40.800 -0.026 0.000 0.900 54 D HN 0.431 nan 8.370 nan 0.000 0.531 55 Q N -0.195 119.600 119.800 -0.008 0.000 2.515 55 Q HA 0.119 4.450 4.340 -0.014 0.000 0.212 55 Q C 0.103 176.079 176.000 -0.039 0.000 0.970 55 Q CA 0.314 56.109 55.803 -0.013 0.000 0.941 55 Q CB 0.236 28.986 28.738 0.020 0.000 0.998 55 Q HN 0.474 nan 8.270 nan 0.000 0.518 56 L N 2.174 123.371 121.223 -0.043 0.000 2.295 56 L HA 0.378 4.709 4.340 -0.014 0.000 0.285 56 L C -2.143 174.654 176.870 -0.121 0.000 1.035 56 L CA -2.073 52.725 54.840 -0.069 0.000 0.806 56 L CB 1.105 43.224 42.059 0.100 0.000 1.214 56 L HN -0.124 nan 8.230 nan 0.000 0.426 57 P HA 0.088 nan 4.420 nan 0.000 0.278 57 P C -0.638 176.650 177.300 -0.020 0.000 1.238 57 P CA -0.486 62.533 63.100 -0.136 0.000 0.794 57 P CB 1.493 33.069 31.700 -0.207 0.000 0.955 58 S N 1.846 117.519 115.700 -0.044 0.000 2.474 58 S HA 0.425 4.886 4.470 -0.014 0.000 0.276 58 S C -0.274 174.367 174.600 0.068 0.000 1.227 58 S CA -0.491 57.696 58.200 -0.021 0.000 1.050 58 S CB -0.913 62.238 63.200 -0.082 0.000 0.939 58 S HN 0.226 nan 8.310 nan 0.000 0.490 59 L N 3.796 125.138 121.223 0.198 0.000 2.354 59 L HA 0.654 4.985 4.340 -0.014 0.000 0.269 59 L C 0.824 177.834 176.870 0.233 0.000 1.005 59 L CA -1.191 53.783 54.840 0.223 0.000 0.819 59 L CB 1.777 44.041 42.059 0.342 0.000 1.311 59 L HN 0.680 nan 8.230 nan 0.000 0.423 60 G N 0.738 109.582 108.800 0.073 0.000 2.403 60 G HA2 0.323 4.274 3.960 -0.014 0.000 0.259 60 G HA3 0.323 4.274 3.960 -0.014 0.000 0.259 60 G C 0.728 175.477 174.900 -0.251 0.000 1.244 60 G CA -0.438 44.631 45.100 -0.052 0.000 0.849 60 G HN 0.661 nan 8.290 nan 0.000 0.532 61 L N 2.164 122.947 121.223 -0.732 0.000 2.241 61 L HA -0.381 3.950 4.340 -0.014 0.000 0.244 61 L C 2.966 179.725 176.870 -0.185 0.000 1.128 61 L CA 2.746 57.166 54.840 -0.700 0.000 0.849 61 L CB -0.490 41.336 42.059 -0.389 0.000 0.965 61 L HN 0.733 nan 8.230 nan 0.000 0.444 62 R N -1.424 118.997 120.500 -0.133 0.000 2.103 62 R HA -0.156 4.176 4.340 -0.014 0.000 0.242 62 R C 2.037 178.323 176.300 -0.025 0.000 1.142 62 R CA 1.750 57.808 56.100 -0.070 0.000 0.960 62 R CB -0.808 29.435 30.300 -0.094 0.000 0.858 62 R HN 0.458 nan 8.270 nan 0.000 0.439 63 V N 0.943 120.856 119.914 -0.002 0.000 2.358 63 V HA -0.221 3.890 4.120 -0.014 0.000 0.246 63 V C 1.998 178.146 176.094 0.090 0.000 1.047 63 V CA 1.708 64.030 62.300 0.037 0.000 1.035 63 V CB -0.551 31.303 31.823 0.051 0.000 0.658 63 V HN 0.239 nan 8.190 nan 0.000 0.452 64 F N 0.798 120.739 119.950 -0.015 0.000 2.171 64 F HA -0.179 4.340 4.527 -0.013 0.000 0.300 64 F C 2.645 178.455 175.800 0.017 0.000 1.090 64 F CA 1.793 59.807 58.000 0.024 0.000 1.293 64 F CB -0.339 38.719 39.000 0.096 0.000 1.013 64 F HN 0.113 nan 8.300 nan 0.000 0.486 65 S N 0.402 116.123 115.700 0.034 0.000 2.356 65 S HA -0.178 4.284 4.470 -0.014 0.000 0.223 65 S C 2.345 176.894 174.600 -0.085 0.000 1.032 65 S CA 1.293 59.505 58.200 0.020 0.000 1.005 65 S CB -0.902 62.395 63.200 0.161 0.000 0.867 65 S HN 0.559 nan 8.310 nan 0.000 0.449 66 A N 1.346 124.083 122.820 -0.139 0.000 1.940 66 A HA -0.074 4.237 4.320 -0.014 0.000 0.219 66 A C 2.208 179.756 177.584 -0.060 0.000 1.176 66 A CA 1.442 53.386 52.037 -0.154 0.000 0.631 66 A CB -0.477 18.460 19.000 -0.105 0.000 0.814 66 A HN 0.509 nan 8.150 nan 0.000 0.446 67 K N -1.136 119.194 120.400 -0.117 0.000 2.296 67 K HA 0.033 4.345 4.320 -0.014 0.000 0.200 67 K C 1.699 178.169 176.600 -0.217 0.000 1.048 67 K CA 0.613 56.822 56.287 -0.130 0.000 0.966 67 K CB -0.199 32.243 32.500 -0.096 0.000 0.754 67 K HN 0.419 nan 8.250 nan 0.000 0.466 68 L N 0.198 121.210 121.223 -0.351 0.000 2.156 68 L HA -0.032 4.300 4.340 -0.014 0.000 0.208 68 L C 1.805 178.706 176.870 0.053 0.000 1.095 68 L CA 1.334 56.001 54.840 -0.288 0.000 0.770 68 L CB -0.389 41.403 42.059 -0.445 0.000 0.914 68 L HN -0.043 nan 8.230 nan 0.000 0.439 69 F N -0.017 119.867 119.950 -0.110 0.000 2.134 69 F HA -0.143 4.378 4.527 -0.009 0.000 0.299 69 F C 2.526 178.417 175.800 0.151 0.000 1.097 69 F CA 1.007 58.986 58.000 -0.036 0.000 1.264 69 F CB -1.257 37.703 39.000 -0.067 0.000 1.001 69 F HN 0.157 nan 8.300 nan 0.000 0.479 70 A N -1.314 121.685 122.820 0.300 0.000 2.084 70 A HA -0.214 4.098 4.320 -0.014 0.000 0.221 70 A C 1.546 179.277 177.584 0.245 0.000 1.161 70 A CA 1.737 53.900 52.037 0.210 0.000 0.653 70 A CB -1.005 18.061 19.000 0.110 0.000 0.802 70 A HN 0.580 nan 8.150 nan 0.000 0.457 71 H N -3.238 115.901 119.070 0.115 0.000 2.528 71 H HA 0.203 4.751 4.556 -0.014 0.000 0.282 71 H C -0.527 174.749 175.328 -0.086 0.000 1.097 71 H CA -0.116 55.952 56.048 0.034 0.000 1.121 71 H CB 0.324 30.040 29.762 -0.078 0.000 1.590 71 H HN 0.385 nan 8.280 nan 0.000 0.553 72 C N 2.735 121.991 119.300 -0.074 0.000 2.816 72 C HA 0.255 4.707 4.460 -0.014 0.000 0.255 72 C C -1.475 173.001 174.990 -0.857 0.000 1.141 72 C CA -1.967 56.819 59.018 -0.387 0.000 1.554 72 C CB -0.150 27.340 27.740 -0.418 0.000 1.778 72 C HN 0.192 nan 8.230 nan 0.000 0.429 73 P HA -0.163 nan 4.420 nan 0.000 0.217 73 P C 1.640 178.202 177.300 -1.230 0.000 1.148 73 P CA 1.352 63.324 63.100 -1.881 0.000 0.834 73 P CB 0.032 31.089 31.700 -1.072 0.000 0.783 74 L N -1.692 119.073 121.223 -0.763 0.000 2.456 74 L HA -0.065 4.266 4.340 -0.014 0.000 0.224 74 L C 1.890 178.437 176.870 -0.539 0.000 1.148 74 L CA 1.466 56.000 54.840 -0.510 0.000 0.825 74 L CB -0.959 40.875 42.059 -0.375 0.000 0.937 74 L HN 0.124 nan 8.230 nan 0.000 0.450 75 L N -2.865 117.908 121.223 -0.749 0.000 2.607 75 L HA -0.040 4.292 4.340 -0.014 0.000 0.228 75 L C 1.895 178.397 176.870 -0.613 0.000 1.123 75 L CA -0.241 54.037 54.840 -0.936 0.000 0.890 75 L CB -0.215 41.034 42.059 -1.350 0.000 1.103 75 L HN 0.285 nan 8.230 nan 0.000 0.468 76 W N 0.694 121.738 121.300 -0.427 0.000 2.584 76 W HA -0.003 4.654 4.660 -0.006 0.000 0.264 76 W C 1.907 178.337 176.519 -0.148 0.000 1.264 76 W CA -0.054 57.134 57.345 -0.261 0.000 1.306 76 W CB -0.522 28.836 29.460 -0.169 0.000 1.110 76 W HN 0.063 nan 8.180 nan 0.000 0.606 77 K N -0.334 120.116 120.400 0.083 0.000 2.574 77 K HA -0.089 4.223 4.320 -0.014 0.000 0.193 77 K C 0.411 177.162 176.600 0.251 0.000 1.035 77 K CA 0.514 56.883 56.287 0.136 0.000 0.982 77 K CB -0.331 32.225 32.500 0.093 0.000 0.795 77 K HN 0.055 nan 8.250 nan 0.000 0.491 78 W N 1.165 122.516 121.300 0.086 0.000 2.671 78 W HA 0.400 5.049 4.660 -0.019 0.000 0.360 78 W C -0.111 176.477 176.519 0.114 0.000 1.128 78 W CA -1.859 55.545 57.345 0.099 0.000 1.184 78 W CB -0.189 29.297 29.460 0.044 0.000 1.415 78 W HN -0.136 nan 8.180 nan 0.000 0.604 79 S N 1.187 117.174 115.700 0.478 0.000 2.645 79 S HA 0.288 4.750 4.470 -0.014 0.000 0.266 79 S C 0.993 175.766 174.600 0.287 0.000 1.258 79 S CA 0.055 58.429 58.200 0.290 0.000 0.990 79 S CB 1.442 64.739 63.200 0.162 0.000 0.967 79 S HN 0.614 nan 8.310 nan 0.000 0.556 80 K N 0.439 120.952 120.400 0.188 0.000 2.103 80 K HA 0.050 4.362 4.320 -0.014 0.000 0.204 80 K C 1.598 178.275 176.600 0.128 0.000 1.052 80 K CA 1.330 57.712 56.287 0.158 0.000 0.945 80 K CB -1.107 31.456 32.500 0.106 0.000 0.722 80 K HN 0.340 nan 8.250 nan 0.000 0.443 81 V N 1.524 121.494 119.914 0.092 0.000 2.392 81 V HA -0.282 3.829 4.120 -0.014 0.000 0.249 81 V C 2.477 178.601 176.094 0.050 0.000 1.059 81 V CA 2.242 64.575 62.300 0.054 0.000 1.051 81 V CB -0.781 31.053 31.823 0.018 0.000 0.658 81 V HN 0.542 nan 8.190 nan 0.000 0.455 82 H N 0.469 119.467 119.070 -0.120 0.000 2.299 82 H HA -0.169 4.377 4.556 -0.017 0.000 0.302 82 H C 2.475 177.681 175.328 -0.203 0.000 1.078 82 H CA 1.606 57.439 56.048 -0.358 0.000 1.323 82 H CB 0.245 29.506 29.762 -0.835 0.000 1.381 82 H HN 0.674 nan 8.280 nan 0.000 0.498 83 E N 0.220 120.541 120.200 0.202 0.000 2.285 83 E HA -0.141 4.200 4.350 -0.014 0.000 0.194 83 E C 1.632 178.386 176.600 0.256 0.000 0.997 83 E CA 0.919 57.549 56.400 0.385 0.000 0.845 83 E CB -0.002 30.004 29.700 0.510 0.000 0.782 83 E HN 0.613 nan 8.360 nan 0.000 0.491 84 E N 1.162 121.470 120.200 0.179 0.000 2.072 84 E HA -0.075 4.266 4.350 -0.014 0.000 0.190 84 E C 2.136 178.828 176.600 0.153 0.000 0.982 84 E CA 1.035 57.516 56.400 0.135 0.000 0.803 84 E CB -0.083 29.676 29.700 0.098 0.000 0.755 84 E HN 0.409 nan 8.360 nan 0.000 0.453 85 A N 0.811 123.726 122.820 0.158 0.000 1.933 85 A HA -0.200 4.111 4.320 -0.014 0.000 0.218 85 A C 1.959 179.692 177.584 0.248 0.000 1.175 85 A CA 1.065 53.199 52.037 0.162 0.000 0.628 85 A CB -0.672 18.383 19.000 0.092 0.000 0.814 85 A HN 0.307 nan 8.150 nan 0.000 0.444 86 F N 0.960 120.995 119.950 0.142 0.000 2.075 86 F HA -0.169 4.352 4.527 -0.009 0.000 0.297 86 F C 1.913 177.834 175.800 0.201 0.000 1.113 86 F CA 2.071 60.190 58.000 0.199 0.000 1.218 86 F CB -0.580 38.579 39.000 0.265 0.000 0.984 86 F HN 0.395 nan 8.300 nan 0.000 0.472 87 D N -0.178 120.334 120.400 0.185 0.000 2.123 87 D HA -0.222 4.409 4.640 -0.014 0.000 0.196 87 D C 1.856 178.140 176.300 -0.025 0.000 0.992 87 D CA 1.854 55.868 54.000 0.023 0.000 0.833 87 D CB -0.248 40.575 40.800 0.039 0.000 0.954 87 D HN 0.252 nan 8.370 nan 0.000 0.455 88 D N -0.611 119.830 120.400 0.067 0.000 2.133 88 D HA -0.203 4.429 4.640 -0.014 0.000 0.195 88 D C 1.812 178.172 176.300 0.099 0.000 0.997 88 D CA 0.712 54.781 54.000 0.115 0.000 0.840 88 D CB -0.503 40.430 40.800 0.221 0.000 0.947 88 D HN 0.316 nan 8.370 nan 0.000 0.452 89 F N 1.253 121.176 119.950 -0.045 0.000 2.186 89 F HA -0.081 4.439 4.527 -0.011 0.000 0.299 89 F C 2.231 177.922 175.800 -0.182 0.000 1.090 89 F CA 0.828 58.781 58.000 -0.079 0.000 1.307 89 F CB -0.135 38.803 39.000 -0.102 0.000 1.019 89 F HN -0.120 nan 8.300 nan 0.000 0.489 90 L N -0.227 120.875 121.223 -0.202 0.000 2.141 90 L HA -0.183 4.149 4.340 -0.014 0.000 0.209 90 L C 2.504 179.194 176.870 -0.299 0.000 1.094 90 L CA 1.419 56.095 54.840 -0.273 0.000 0.763 90 L CB -0.554 41.350 42.059 -0.257 0.000 0.908 90 L HN 0.087 nan 8.230 nan 0.000 0.437 91 R N -0.553 119.737 120.500 -0.349 0.000 2.119 91 R HA -0.123 4.209 4.340 -0.014 0.000 0.222 91 R C 1.227 177.142 176.300 -0.641 0.000 1.088 91 R CA 1.471 57.241 56.100 -0.550 0.000 0.984 91 R CB -0.038 29.810 30.300 -0.753 0.000 0.884 91 R HN 0.252 nan 8.270 nan 0.000 0.447 92 Y N 0.019 120.205 120.300 -0.190 0.000 2.500 92 Y HA 0.353 4.894 4.550 -0.015 0.000 0.246 92 Y C -0.048 175.668 175.900 -0.308 0.000 1.146 92 Y CA -0.843 57.145 58.100 -0.188 0.000 1.230 92 Y CB 0.014 38.411 38.460 -0.105 0.000 1.214 92 Y HN -0.113 nan 8.280 nan 0.000 0.526 93 K N 1.763 121.883 120.400 -0.466 0.000 2.550 93 K HA -0.016 4.295 4.320 -0.014 0.000 0.280 93 K C -0.225 176.209 176.600 -0.276 0.000 0.987 93 K CA 0.379 56.245 56.287 -0.702 0.000 1.048 93 K CB 0.405 32.351 32.500 -0.924 0.000 0.879 93 K HN 0.073 nan 8.250 nan 0.000 0.491 94 T N 6.057 120.511 114.554 -0.167 0.000 2.761 94 T HA 0.110 4.452 4.350 -0.014 0.000 0.287 94 T C 0.051 174.726 174.700 -0.042 0.000 0.931 94 T CA 0.067 62.132 62.100 -0.059 0.000 1.164 94 T CB 0.114 68.977 68.868 -0.008 0.000 0.876 94 T HN 0.499 nan 8.240 nan 0.000 0.534 95 R N 2.209 122.688 120.500 -0.034 0.000 2.892 95 R HA 0.547 4.878 4.340 -0.014 0.000 0.265 95 R C -0.151 176.150 176.300 0.002 0.000 1.025 95 R CA -1.104 54.987 56.100 -0.015 0.000 0.982 95 R CB 1.804 32.083 30.300 -0.034 0.000 1.185 95 R HN 0.513 nan 8.270 nan 0.000 0.484 96 I N 4.049 124.627 120.570 0.013 0.000 2.533 96 I HA 0.085 4.247 4.170 -0.014 0.000 0.284 96 I C -1.840 174.283 176.117 0.010 0.000 1.109 96 I CA -1.609 59.701 61.300 0.016 0.000 1.412 96 I CB 0.824 38.838 38.000 0.024 0.000 1.396 96 I HN 0.192 nan 8.210 nan 0.000 0.543 97 P HA 0.168 nan 4.420 nan 0.000 0.286 97 P C -0.870 176.438 177.300 0.014 0.000 1.269 97 P CA -0.154 62.950 63.100 0.006 0.000 0.787 97 P CB 1.355 33.055 31.700 0.001 0.000 0.920 98 V N 1.883 121.808 119.914 0.018 0.000 2.735 98 V HA 0.796 4.908 4.120 -0.014 0.000 0.310 98 V C -0.648 175.459 176.094 0.021 0.000 1.061 98 V CA -1.048 61.267 62.300 0.026 0.000 0.913 98 V CB 2.347 34.193 31.823 0.037 0.000 1.005 98 V HN 0.342 nan 8.190 nan 0.000 0.428 99 R N 1.867 122.386 120.500 0.032 0.000 2.795 99 R HA 0.961 5.292 4.340 -0.014 0.000 0.275 99 R C 0.037 176.376 176.300 0.065 0.000 0.981 99 R CA 0.361 56.493 56.100 0.053 0.000 0.917 99 R CB 2.306 32.661 30.300 0.091 0.000 1.202 99 R HN 1.496 nan 8.270 nan 0.000 0.469 100 G N -0.148 108.708 108.800 0.094 0.000 2.348 100 G HA2 0.559 4.510 3.960 -0.014 0.000 0.296 100 G HA3 0.559 4.510 3.960 -0.014 0.000 0.296 100 G C -1.941 173.012 174.900 0.088 0.000 1.258 100 G CA -0.051 45.092 45.100 0.073 0.000 0.868 100 G HN 0.700 nan 8.290 nan 0.000 0.488 101 A N -0.715 122.109 122.820 0.007 0.000 2.515 101 A HA 0.767 5.078 4.320 -0.014 0.000 0.298 101 A C -0.975 176.507 177.584 -0.169 0.000 1.059 101 A CA -0.560 51.457 52.037 -0.033 0.000 0.698 101 A CB 1.226 20.258 19.000 0.054 0.000 1.289 101 A HN 0.854 nan 8.150 nan 0.000 0.404 102 I N 2.585 122.963 120.570 -0.320 0.000 2.297 102 I HA 0.227 4.388 4.170 -0.014 0.000 0.291 102 I C -0.272 175.752 176.117 -0.155 0.000 1.033 102 I CA 0.107 61.181 61.300 -0.376 0.000 1.253 102 I CB 1.016 38.606 38.000 -0.683 0.000 1.396 102 I HN 0.605 nan 8.210 nan 0.000 0.476 103 M N 7.370 126.938 119.600 -0.055 0.000 2.084 103 M HA 0.422 4.894 4.480 -0.014 0.000 0.351 103 M C -0.559 175.792 176.300 0.086 0.000 1.240 103 M CA -0.169 55.121 55.300 -0.016 0.000 1.083 103 M CB 0.988 33.533 32.600 -0.091 0.000 1.593 103 M HN 0.423 nan 8.290 nan 0.000 0.463 104 L N 2.335 123.647 121.223 0.149 0.000 2.334 104 L HA 0.457 4.789 4.340 -0.014 0.000 0.270 104 L C 0.396 177.461 176.870 0.326 0.000 1.018 104 L CA -1.032 53.961 54.840 0.255 0.000 0.811 104 L CB 1.329 43.474 42.059 0.142 0.000 1.271 104 L HN 0.659 nan 8.230 nan 0.000 0.443 105 D N 0.808 121.348 120.400 0.232 0.000 2.414 105 D HA -0.017 4.615 4.640 -0.014 0.000 0.259 105 D C 0.817 177.139 176.300 0.038 0.000 1.269 105 D CA -0.417 53.588 54.000 0.008 0.000 1.028 105 D CB 0.612 41.209 40.800 -0.339 0.000 1.093 105 D HN 0.435 nan 8.370 nan 0.000 0.545 106 M N 0.442 120.036 119.600 -0.009 0.000 2.132 106 M HA -0.146 4.325 4.480 -0.014 0.000 0.263 106 M C 1.864 178.179 176.300 0.026 0.000 1.065 106 M CA 2.143 57.456 55.300 0.021 0.000 1.122 106 M CB -0.706 31.893 32.600 -0.001 0.000 1.365 106 M HN 0.508 nan 8.290 nan 0.000 0.411 107 S N -0.968 114.729 115.700 -0.006 0.000 2.603 107 S HA 0.073 4.535 4.470 -0.014 0.000 0.220 107 S C 0.984 175.608 174.600 0.039 0.000 0.967 107 S CA 0.461 58.665 58.200 0.007 0.000 0.920 107 S CB -0.805 62.382 63.200 -0.023 0.000 0.773 107 S HN 0.646 nan 8.310 nan 0.000 0.529 108 M N -0.124 119.511 119.600 0.059 0.000 2.360 108 M HA -0.257 4.214 4.480 -0.014 0.000 0.202 108 M C 0.481 176.825 176.300 0.074 0.000 0.390 108 M CA 0.725 56.088 55.300 0.105 0.000 0.470 108 M CB -2.212 30.490 32.600 0.170 0.000 1.637 108 M HN 0.489 nan 8.290 nan 0.000 0.885 109 Q N -0.652 119.158 119.800 0.016 0.000 2.316 109 Q HA 0.202 4.533 4.340 -0.014 0.000 0.235 109 Q C 0.173 176.138 176.000 -0.058 0.000 0.863 109 Q CA 0.576 56.365 55.803 -0.024 0.000 0.939 109 Q CB 0.814 29.531 28.738 -0.034 0.000 1.108 109 Q HN 0.656 nan 8.270 nan 0.000 0.522 110 Q N -0.250 119.549 119.800 -0.002 0.000 2.423 110 Q HA 0.579 4.910 4.340 -0.014 0.000 0.278 110 Q C -1.174 175.041 176.000 0.358 0.000 1.097 110 Q CA -0.882 54.984 55.803 0.105 0.000 0.809 110 Q CB 2.700 31.448 28.738 0.016 0.000 1.391 110 Q HN 0.242 nan 8.270 nan 0.000 0.428 111 C N -1.682 117.865 119.300 0.412 0.000 2.994 111 C HA 0.846 5.298 4.460 -0.014 0.000 0.304 111 C C -0.531 174.485 174.990 0.043 0.000 1.273 111 C CA -0.806 58.397 59.018 0.308 0.000 1.537 111 C CB 0.819 28.673 27.740 0.190 0.000 2.001 111 C HN 0.649 nan 8.230 nan 0.000 0.471 112 V N 2.957 122.702 119.914 -0.282 0.000 2.364 112 V HA 0.475 4.587 4.120 -0.014 0.000 0.272 112 V C 0.043 175.952 176.094 -0.309 0.000 1.036 112 V CA 0.020 61.957 62.300 -0.605 0.000 0.880 112 V CB 0.844 32.095 31.823 -0.953 0.000 0.991 112 V HN 0.768 nan 8.190 nan 0.000 0.460 113 L N 5.264 126.342 121.223 -0.242 0.000 2.342 113 L HA 0.726 5.057 4.340 -0.014 0.000 0.271 113 L C -0.651 176.296 176.870 0.129 0.000 1.008 113 L CA -0.929 53.848 54.840 -0.105 0.000 0.818 113 L CB 2.334 44.252 42.059 -0.235 0.000 1.296 113 L HN 0.298 nan 8.230 nan 0.000 0.427 114 V N 1.877 121.857 119.914 0.111 0.000 2.628 114 V HA 0.492 4.603 4.120 -0.014 0.000 0.306 114 V C -0.366 175.646 176.094 -0.137 0.000 1.045 114 V CA -0.671 61.641 62.300 0.021 0.000 0.905 114 V CB 2.155 33.940 31.823 -0.063 0.000 0.997 114 V HN 0.680 nan 8.190 nan 0.000 0.436 115 K N 2.046 122.177 120.400 -0.447 0.000 2.385 115 K HA 0.759 5.070 4.320 -0.014 0.000 0.248 115 K C 0.022 176.373 176.600 -0.415 0.000 0.955 115 K CA -0.423 55.417 56.287 -0.745 0.000 0.816 115 K CB 2.172 33.646 32.500 -1.711 0.000 1.250 115 K HN 0.812 nan 8.250 nan 0.000 0.434 116 G N 3.658 112.241 108.800 -0.361 0.000 5.001 116 G HA2 0.154 4.105 3.960 -0.014 0.000 0.304 116 G HA3 0.154 4.105 3.960 -0.014 0.000 0.304 116 G C 0.290 175.061 174.900 -0.216 0.000 1.400 116 G CA -0.077 44.905 45.100 -0.197 0.000 1.029 116 G HN 0.936 nan 8.290 nan 0.000 0.584 117 W N 0.499 121.670 121.300 -0.216 0.000 1.025 117 W HA -0.314 4.338 4.660 -0.014 0.000 0.223 117 W C -0.435 176.004 176.519 -0.134 0.000 0.959 117 W CA 1.170 58.423 57.345 -0.153 0.000 0.645 117 W CB -1.268 28.126 29.460 -0.110 0.000 1.873 117 W HN 0.364 nan 8.180 nan 0.000 0.863 118 K N 2.401 122.179 120.400 -1.037 0.000 2.412 118 K HA 0.366 4.677 4.320 -0.014 0.000 0.281 118 K C 1.481 177.803 176.600 -0.462 0.000 1.027 118 K CA 0.372 56.052 56.287 -1.011 0.000 0.989 118 K CB 0.969 32.793 32.500 -1.127 0.000 0.935 118 K HN 0.236 nan 8.250 nan 0.000 0.475 119 A N 2.414 125.059 122.820 -0.292 0.000 1.917 119 A HA -0.206 4.105 4.320 -0.014 0.000 0.219 119 A C 1.947 179.421 177.584 -0.183 0.000 1.182 119 A CA 2.362 54.294 52.037 -0.175 0.000 0.633 119 A CB -0.605 18.335 19.000 -0.101 0.000 0.819 119 A HN 0.786 nan 8.150 nan 0.000 0.448 120 S N -0.468 115.106 115.700 -0.210 0.000 2.660 120 S HA 0.110 4.571 4.470 -0.014 0.000 0.228 120 S C 0.491 174.968 174.600 -0.205 0.000 0.966 120 S CA 0.538 58.639 58.200 -0.166 0.000 0.940 120 S CB -0.555 62.557 63.200 -0.146 0.000 0.773 120 S HN 0.311 nan 8.310 nan 0.000 0.535 121 S N 1.168 116.698 115.700 -0.284 0.000 2.480 121 S HA 0.676 5.137 4.470 -0.014 0.000 0.286 121 S C 0.309 174.736 174.600 -0.289 0.000 1.180 121 S CA -0.542 57.468 58.200 -0.317 0.000 1.075 121 S CB 1.363 64.323 63.200 -0.400 0.000 0.996 121 S HN 0.614 nan 8.310 nan 0.000 0.487 122 G N 1.606 110.277 108.800 -0.214 0.000 2.389 122 G HA2 0.498 4.449 3.960 -0.014 0.000 0.328 122 G HA3 0.498 4.449 3.960 -0.014 0.000 0.328 122 G C -0.955 173.847 174.900 -0.164 0.000 1.133 122 G CA -0.937 44.068 45.100 -0.159 0.000 0.891 122 G HN 0.703 nan 8.290 nan 0.000 0.485 123 W N 0.512 121.675 121.300 -0.228 0.000 2.409 123 W HA 0.383 5.034 4.660 -0.014 0.000 0.338 123 W C 0.886 177.338 176.519 -0.111 0.000 1.273 123 W CA 1.096 58.320 57.345 -0.201 0.000 1.299 123 W CB 0.629 29.887 29.460 -0.336 0.000 1.192 123 W HN 0.695 nan 8.180 nan 0.000 0.565 124 G N 1.981 110.827 108.800 0.077 0.000 2.694 124 G HA2 0.678 4.630 3.960 -0.014 0.000 0.290 124 G HA3 0.678 4.630 3.960 -0.014 0.000 0.290 124 G C -1.750 173.055 174.900 -0.157 0.000 1.386 124 G CA -1.321 43.751 45.100 -0.047 0.000 0.872 124 G HN 0.274 nan 8.290 nan 0.000 0.475 125 F N 0.605 120.532 119.950 -0.039 0.000 2.459 125 F HA 0.319 4.838 4.527 -0.015 0.000 0.346 125 F C -1.615 174.130 175.800 -0.091 0.000 1.128 125 F CA -1.331 56.597 58.000 -0.120 0.000 1.268 125 F CB 1.162 40.022 39.000 -0.233 0.000 1.161 125 F HN 0.051 nan 8.300 nan 0.000 0.583 126 P HA 0.159 nan 4.420 nan 0.000 0.267 126 P C -1.420 175.911 177.300 0.050 0.000 1.209 126 P CA -0.051 63.076 63.100 0.045 0.000 0.763 126 P CB 0.635 32.346 31.700 0.018 0.000 0.816 127 K N 1.469 121.896 120.400 0.045 0.000 2.711 127 K HA 0.861 5.173 4.320 -0.014 0.000 0.294 127 K C -0.847 175.778 176.600 0.042 0.000 1.037 127 K CA -1.020 55.292 56.287 0.041 0.000 0.858 127 K CB 0.427 32.942 32.500 0.025 0.000 1.521 127 K HN 0.506 nan 8.250 nan 0.000 0.386 128 G N -0.116 108.708 108.800 0.040 0.000 2.488 128 G HA2 0.410 4.362 3.960 -0.014 0.000 0.301 128 G HA3 0.410 4.362 3.960 -0.014 0.000 0.301 128 G C -1.552 173.368 174.900 0.033 0.000 1.339 128 G CA -1.213 43.909 45.100 0.036 0.000 0.803 128 G HN 0.498 nan 8.290 nan 0.000 0.482 129 K N -0.320 120.097 120.400 0.028 0.000 2.276 129 K HA 0.345 4.657 4.320 -0.014 0.000 0.259 129 K C -0.042 176.572 176.600 0.023 0.000 1.001 129 K CA -0.034 56.267 56.287 0.024 0.000 0.927 129 K CB 1.175 33.688 32.500 0.022 0.000 0.969 129 K HN 0.294 nan 8.250 nan 0.000 0.490 130 I N 1.549 122.130 120.570 0.019 0.000 2.532 130 I HA 0.025 4.186 4.170 -0.014 0.000 0.292 130 I C 0.097 176.222 176.117 0.013 0.000 1.014 130 I CA -0.247 61.062 61.300 0.016 0.000 1.340 130 I CB 1.142 39.150 38.000 0.013 0.000 1.422 130 I HN 0.511 nan 8.210 nan 0.000 0.528 131 D N 4.185 124.592 120.400 0.011 0.000 2.277 131 D HA 0.162 4.793 4.640 -0.014 0.000 0.250 131 D C 0.880 177.184 176.300 0.006 0.000 1.032 131 D CA -0.516 53.489 54.000 0.009 0.000 0.947 131 D CB 1.265 42.070 40.800 0.008 0.000 1.159 131 D HN 0.378 nan 8.370 nan 0.000 0.460 132 K N 0.515 120.918 120.400 0.006 0.000 2.200 132 K HA -0.321 3.990 4.320 -0.014 0.000 0.206 132 K C -0.059 176.542 176.600 0.002 0.000 0.782 132 K CA 2.326 58.616 56.287 0.004 0.000 1.047 132 K CB -0.095 32.407 32.500 0.003 0.000 0.989 132 K HN 0.515 nan 8.250 nan 0.000 0.595 133 D N 0.263 120.663 120.400 -0.000 0.000 2.538 133 D HA 0.067 4.698 4.640 -0.014 0.000 0.231 133 D C -0.411 175.887 176.300 -0.004 0.000 1.229 133 D CA -0.048 53.951 54.000 -0.002 0.000 0.828 133 D CB 0.365 41.163 40.800 -0.003 0.000 1.035 133 D HN 0.361 nan 8.370 nan 0.000 0.495 134 E N 1.041 121.239 120.200 -0.003 0.000 2.414 134 E HA 0.064 4.406 4.350 -0.014 0.000 0.263 134 E C 0.063 176.659 176.600 -0.006 0.000 1.000 134 E CA 0.006 56.402 56.400 -0.006 0.000 0.914 134 E CB 0.761 30.460 29.700 -0.003 0.000 0.948 134 E HN -0.124 nan 8.360 nan 0.000 0.444 135 S N 3.072 118.764 115.700 -0.012 0.000 2.592 135 S HA 0.000 4.462 4.470 -0.014 0.000 0.271 135 S C 0.489 175.084 174.600 -0.008 0.000 1.326 135 S CA -0.550 57.642 58.200 -0.013 0.000 1.024 135 S CB 0.845 64.033 63.200 -0.021 0.000 0.921 135 S HN 0.587 nan 8.310 nan 0.000 0.527 136 D N 1.734 122.135 120.400 0.002 0.000 2.103 136 D HA -0.154 4.478 4.640 -0.014 0.000 0.190 136 D C 2.016 178.337 176.300 0.034 0.000 0.997 136 D CA 2.037 56.056 54.000 0.031 0.000 0.833 136 D CB -0.813 40.009 40.800 0.037 0.000 0.961 136 D HN 0.492 nan 8.370 nan 0.000 0.447 137 V N -0.494 119.392 119.914 -0.047 0.000 2.490 137 V HA -0.167 3.944 4.120 -0.014 0.000 0.250 137 V C 1.497 177.487 176.094 -0.173 0.000 1.061 137 V CA 1.861 64.005 62.300 -0.260 0.000 1.064 137 V CB -0.512 31.101 31.823 -0.351 0.000 0.670 137 V HN -0.078 nan 8.190 nan 0.000 0.461 138 D N -0.216 120.128 120.400 -0.093 0.000 2.178 138 D HA -0.163 4.468 4.640 -0.014 0.000 0.201 138 D C 2.171 178.447 176.300 -0.040 0.000 0.980 138 D CA 1.702 55.662 54.000 -0.068 0.000 0.842 138 D CB -0.488 40.283 40.800 -0.049 0.000 0.948 138 D HN 0.656 nan 8.370 nan 0.000 0.472 139 C N 0.770 120.059 119.300 -0.017 0.000 2.446 139 C HA 0.065 4.516 4.460 -0.014 0.000 0.277 139 C C 2.860 177.865 174.990 0.025 0.000 1.275 139 C CA 1.212 60.237 59.018 0.012 0.000 1.727 139 C CB -0.970 26.787 27.740 0.028 0.000 2.010 139 C HN 0.327 nan 8.230 nan 0.000 0.486 140 A N 0.579 123.413 122.820 0.024 0.000 1.877 140 A HA -0.080 4.231 4.320 -0.014 0.000 0.216 140 A C 2.064 179.660 177.584 0.019 0.000 1.186 140 A CA 1.980 54.041 52.037 0.040 0.000 0.620 140 A CB -0.770 18.262 19.000 0.054 0.000 0.822 140 A HN 0.652 nan 8.150 nan 0.000 0.443 141 I N -0.851 119.699 120.570 -0.034 0.000 2.194 141 I HA -0.302 3.860 4.170 -0.014 0.000 0.246 141 I C 2.736 178.878 176.117 0.042 0.000 1.093 141 I CA 1.970 63.260 61.300 -0.017 0.000 1.355 141 I CB -0.289 37.667 38.000 -0.073 0.000 1.046 141 I HN 0.402 nan 8.210 nan 0.000 0.413 142 R N 0.641 121.160 120.500 0.032 0.000 2.073 142 R HA -0.134 4.197 4.340 -0.014 0.000 0.229 142 R C 2.229 178.605 176.300 0.127 0.000 1.120 142 R CA 1.145 57.288 56.100 0.071 0.000 0.967 142 R CB -0.009 30.311 30.300 0.033 0.000 0.862 142 R HN 0.234 nan 8.270 nan 0.000 0.436 143 E N 0.299 120.552 120.200 0.088 0.000 2.072 143 E HA -0.116 4.225 4.350 -0.014 0.000 0.191 143 E C 2.069 178.725 176.600 0.092 0.000 0.985 143 E CA 1.074 57.522 56.400 0.081 0.000 0.801 143 E CB -0.092 29.644 29.700 0.060 0.000 0.750 143 E HN 0.179 nan 8.360 nan 0.000 0.452 144 V N 0.879 120.860 119.914 0.111 0.000 2.255 144 V HA -0.290 3.821 4.120 -0.014 0.000 0.247 144 V C 2.232 178.428 176.094 0.170 0.000 1.051 144 V CA 2.060 64.440 62.300 0.134 0.000 1.018 144 V CB -0.703 31.223 31.823 0.173 0.000 0.641 144 V HN 0.282 nan 8.190 nan 0.000 0.445 145 Y N 0.956 121.296 120.300 0.067 0.000 2.097 145 Y HA -0.270 4.271 4.550 -0.014 0.000 0.282 145 Y C 2.657 178.591 175.900 0.057 0.000 1.152 145 Y CA 2.280 60.416 58.100 0.060 0.000 1.136 145 Y CB -0.152 38.317 38.460 0.015 0.000 0.975 145 Y HN 0.312 nan 8.280 nan 0.000 0.498 146 E N -0.278 119.996 120.200 0.122 0.000 2.160 146 E HA -0.235 4.107 4.350 -0.014 0.000 0.195 146 E C 1.908 178.486 176.600 -0.037 0.000 0.991 146 E CA 1.650 58.070 56.400 0.033 0.000 0.810 146 E CB -0.077 29.671 29.700 0.080 0.000 0.742 146 E HN 0.681 nan 8.360 nan 0.000 0.466 147 E N -0.934 119.256 120.200 -0.016 0.000 2.276 147 E HA -0.039 4.303 4.350 -0.014 0.000 0.193 147 E C 1.817 178.393 176.600 -0.040 0.000 0.983 147 E CA 1.336 57.721 56.400 -0.026 0.000 0.861 147 E CB 0.489 30.180 29.700 -0.015 0.000 0.817 147 E HN 0.257 nan 8.360 nan 0.000 0.485 148 T N -4.353 110.187 114.554 -0.022 0.000 2.958 148 T HA 0.337 4.678 4.350 -0.014 0.000 0.256 148 T C 1.570 176.339 174.700 0.115 0.000 0.983 148 T CA 0.545 62.673 62.100 0.047 0.000 0.924 148 T CB 1.093 69.997 68.868 0.060 0.000 1.136 148 T HN 0.221 nan 8.240 nan 0.000 0.506 149 G N 1.337 110.079 108.800 -0.096 0.000 2.268 149 G HA2 -0.230 3.722 3.960 -0.014 0.000 0.240 149 G HA3 -0.230 3.722 3.960 -0.014 0.000 0.240 149 G C -0.080 174.783 174.900 -0.061 0.000 1.010 149 G CA -0.017 44.925 45.100 -0.263 0.000 0.618 149 G HN 0.700 nan 8.290 nan 0.000 0.516 150 F N 2.596 122.576 119.950 0.050 0.000 2.456 150 F HA 0.539 5.058 4.527 -0.014 0.000 0.358 150 F C 0.251 176.219 175.800 0.280 0.000 1.095 150 F CA -0.374 57.728 58.000 0.170 0.000 1.216 150 F CB 0.992 40.116 39.000 0.205 0.000 1.125 150 F HN 0.060 nan 8.300 nan 0.000 0.549 151 D N 5.728 125.886 120.400 -0.402 0.000 2.396 151 D HA 0.121 4.753 4.640 -0.014 0.000 0.225 151 D C 0.511 176.392 176.300 -0.698 0.000 1.121 151 D CA -0.646 53.173 54.000 -0.301 0.000 0.853 151 D CB 0.574 41.250 40.800 -0.206 0.000 1.043 151 D HN 0.643 nan 8.370 nan 0.000 0.500 152 C N 1.934 121.060 119.300 -0.289 0.000 2.673 152 C HA 0.182 4.634 4.460 -0.014 0.000 0.274 152 C C 2.064 177.022 174.990 -0.054 0.000 1.276 152 C CA 0.151 59.124 59.018 -0.075 0.000 1.701 152 C CB -1.638 26.260 27.740 0.263 0.000 1.836 152 C HN 0.538 nan 8.230 nan 0.000 0.596 153 S N 2.225 117.858 115.700 -0.112 0.000 2.488 153 S HA -0.149 4.312 4.470 -0.014 0.000 0.246 153 S C 1.450 176.015 174.600 -0.058 0.000 0.992 153 S CA 1.604 59.751 58.200 -0.089 0.000 0.963 153 S CB -0.769 62.365 63.200 -0.110 0.000 0.754 153 S HN 0.977 nan 8.310 nan 0.000 0.519 154 S N -0.966 114.709 115.700 -0.042 0.000 2.593 154 S HA 0.485 4.947 4.470 -0.014 0.000 0.236 154 S C 1.157 175.778 174.600 0.035 0.000 0.991 154 S CA -0.675 57.520 58.200 -0.009 0.000 0.963 154 S CB 0.473 63.663 63.200 -0.017 0.000 0.865 154 S HN 0.296 nan 8.310 nan 0.000 0.488 155 R N 0.605 121.141 120.500 0.059 0.000 2.492 155 R HA 0.522 4.854 4.340 -0.014 0.000 0.219 155 R C 0.182 176.545 176.300 0.105 0.000 0.886 155 R CA -0.459 55.710 56.100 0.115 0.000 1.003 155 R CB -0.256 30.167 30.300 0.205 0.000 1.345 155 R HN 0.544 nan 8.270 nan 0.000 0.631 156 I N 1.305 121.910 120.570 0.059 0.000 2.836 156 I HA 0.087 4.249 4.170 -0.014 0.000 0.285 156 I C -0.628 175.512 176.117 0.038 0.000 1.174 156 I CA 0.186 61.498 61.300 0.020 0.000 1.405 156 I CB 0.496 38.434 38.000 -0.104 0.000 1.385 156 I HN 0.108 nan 8.210 nan 0.000 0.594 157 N N 7.524 126.278 118.700 0.090 0.000 2.540 157 N HA 0.375 5.107 4.740 -0.014 0.000 0.275 157 N C -2.240 173.411 175.510 0.235 0.000 1.053 157 N CA -1.947 51.194 53.050 0.152 0.000 0.876 157 N CB 1.985 40.597 38.487 0.207 0.000 1.284 157 N HN 0.237 nan 8.380 nan 0.000 0.518 158 P HA -0.027 nan 4.420 nan 0.000 0.222 158 P C 0.006 177.570 177.300 0.440 0.000 1.142 158 P CA 1.195 64.442 63.100 0.245 0.000 0.788 158 P CB 0.375 32.150 31.700 0.125 0.000 0.767 159 N N -1.189 117.744 118.700 0.388 0.000 2.230 159 N HA 0.052 4.784 4.740 -0.014 0.000 0.202 159 N C -0.144 175.577 175.510 0.352 0.000 1.119 159 N CA 0.233 53.520 53.050 0.395 0.000 0.851 159 N CB 0.188 38.807 38.487 0.220 0.000 0.990 159 N HN 0.193 nan 8.380 nan 0.000 0.497 160 E N 0.656 121.145 120.200 0.482 0.000 2.267 160 E HA 0.335 4.676 4.350 -0.014 0.000 0.248 160 E C -1.250 175.549 176.600 0.331 0.000 0.899 160 E CA -0.587 56.031 56.400 0.364 0.000 0.764 160 E CB 1.006 30.980 29.700 0.457 0.000 1.227 160 E HN 0.155 nan 8.360 nan 0.000 0.421 161 F N 0.259 120.235 119.950 0.044 0.000 2.807 161 F HA 0.572 5.091 4.527 -0.014 0.000 0.316 161 F C -1.778 173.933 175.800 -0.148 0.000 1.162 161 F CA -1.208 56.652 58.000 -0.232 0.000 0.910 161 F CB 0.938 39.608 39.000 -0.550 0.000 1.314 161 F HN 0.091 nan 8.300 nan 0.000 0.454 162 I N 1.663 122.250 120.570 0.029 0.000 2.474 162 I HA 0.422 4.584 4.170 -0.014 0.000 0.294 162 I C -1.298 174.963 176.117 0.239 0.000 1.005 162 I CA -0.638 60.714 61.300 0.087 0.000 1.113 162 I CB 1.861 39.917 38.000 0.094 0.000 1.289 162 I HN 0.474 nan 8.210 nan 0.000 0.436 163 D N 6.813 127.339 120.400 0.211 0.000 2.375 163 D HA 0.655 5.286 4.640 -0.014 0.000 0.247 163 D C -0.803 175.533 176.300 0.059 0.000 1.061 163 D CA -0.143 53.953 54.000 0.161 0.000 0.834 163 D CB 2.266 43.171 40.800 0.175 0.000 1.247 163 D HN 0.352 nan 8.370 nan 0.000 0.489 164 M N 1.187 120.809 119.600 0.036 0.000 2.322 164 M HA 0.195 4.667 4.480 -0.014 0.000 0.285 164 M C -1.113 175.167 176.300 -0.033 0.000 1.119 164 M CA -0.587 54.667 55.300 -0.077 0.000 0.953 164 M CB 2.100 34.500 32.600 -0.334 0.000 1.701 164 M HN 0.320 nan 8.290 nan 0.000 0.479 165 T N 1.985 116.509 114.554 -0.050 0.000 2.794 165 T HA 0.654 4.996 4.350 -0.014 0.000 0.296 165 T C -0.528 174.177 174.700 0.008 0.000 0.949 165 T CA -0.515 61.567 62.100 -0.030 0.000 1.101 165 T CB 0.804 69.634 68.868 -0.063 0.000 0.905 165 T HN 0.570 nan 8.240 nan 0.000 0.516 166 I N 2.267 122.851 120.570 0.023 0.000 2.680 166 I HA 0.499 4.660 4.170 -0.014 0.000 0.291 166 I C 0.330 176.438 176.117 -0.014 0.000 1.244 166 I CA -0.650 60.680 61.300 0.050 0.000 1.042 166 I CB 1.856 39.859 38.000 0.005 0.000 1.277 166 I HN 0.869 nan 8.210 nan 0.000 0.423 167 R N 5.358 125.844 120.500 -0.023 0.000 3.405 167 R HA -0.203 4.128 4.340 -0.014 0.000 0.258 167 R C 0.918 177.125 176.300 -0.156 0.000 1.030 167 R CA 1.135 57.115 56.100 -0.199 0.000 0.691 167 R CB -1.575 28.367 30.300 -0.597 0.000 1.093 167 R HN 1.750 nan 8.270 nan 0.000 0.448 168 G N -1.339 107.413 108.800 -0.080 0.000 2.179 168 G HA2 -0.357 3.594 3.960 -0.014 0.000 0.260 168 G HA3 -0.357 3.594 3.960 -0.014 0.000 0.260 168 G C -0.081 174.804 174.900 -0.024 0.000 0.977 168 G CA 0.731 45.800 45.100 -0.052 0.000 0.641 168 G HN 0.549 nan 8.290 nan 0.000 0.533 169 Q N -0.222 119.563 119.800 -0.025 0.000 2.301 169 Q HA 0.558 4.889 4.340 -0.014 0.000 0.267 169 Q C -0.768 175.234 176.000 0.003 0.000 1.035 169 Q CA -0.988 54.813 55.803 -0.004 0.000 0.856 169 Q CB 1.050 29.792 28.738 0.007 0.000 1.337 169 Q HN 0.122 nan 8.270 nan 0.000 0.450 170 N N 1.311 120.013 118.700 0.004 0.000 2.645 170 N HA 0.191 4.922 4.740 -0.014 0.000 0.233 170 N C -1.143 174.383 175.510 0.027 0.000 1.058 170 N CA -0.061 52.992 53.050 0.005 0.000 0.942 170 N CB 1.036 39.516 38.487 -0.012 0.000 1.210 170 N HN 0.265 nan 8.380 nan 0.000 0.512 171 V N 2.247 122.204 119.914 0.073 0.000 2.530 171 V HA 0.278 4.390 4.120 -0.014 0.000 0.282 171 V C 0.807 176.955 176.094 0.090 0.000 1.048 171 V CA -0.504 61.867 62.300 0.118 0.000 0.997 171 V CB 0.945 32.947 31.823 0.299 0.000 0.987 171 V HN 0.428 nan 8.190 nan 0.000 0.477 172 R N 5.201 125.696 120.500 -0.008 0.000 2.360 172 R HA 0.616 4.947 4.340 -0.014 0.000 0.318 172 R C -1.558 174.628 176.300 -0.190 0.000 0.950 172 R CA -0.603 55.426 56.100 -0.118 0.000 0.837 172 R CB 0.955 31.070 30.300 -0.309 0.000 1.165 172 R HN 0.737 nan 8.270 nan 0.000 0.458 173 L N 5.488 126.586 121.223 -0.207 0.000 2.305 173 L HA 0.430 4.761 4.340 -0.014 0.000 0.284 173 L C -0.828 175.877 176.870 -0.274 0.000 1.013 173 L CA -1.063 53.605 54.840 -0.287 0.000 0.819 173 L CB 1.266 42.993 42.059 -0.553 0.000 1.227 173 L HN 0.593 nan 8.230 nan 0.000 0.417 174 Y N 3.301 123.547 120.300 -0.090 0.000 2.309 174 Y HA 0.258 4.800 4.550 -0.014 0.000 0.327 174 Y C 0.500 176.278 175.900 -0.202 0.000 1.172 174 Y CA -0.599 57.474 58.100 -0.045 0.000 1.280 174 Y CB 0.870 39.337 38.460 0.011 0.000 1.234 174 Y HN 0.277 nan 8.280 nan 0.000 0.512 175 I N 5.353 125.817 120.570 -0.178 0.000 2.304 175 I HA 0.227 4.388 4.170 -0.014 0.000 0.291 175 I C -0.248 175.761 176.117 -0.180 0.000 1.018 175 I CA -0.749 60.272 61.300 -0.465 0.000 1.260 175 I CB 0.329 37.498 38.000 -1.385 0.000 1.390 175 I HN 0.548 nan 8.210 nan 0.000 0.475 176 I N 8.770 129.293 120.570 -0.078 0.000 2.502 176 I HA 0.256 4.417 4.170 -0.014 0.000 0.276 176 I C -2.226 173.943 176.117 0.087 0.000 1.057 176 I CA -1.591 59.746 61.300 0.061 0.000 1.163 176 I CB 1.671 39.737 38.000 0.111 0.000 1.288 176 I HN 0.288 nan 8.210 nan 0.000 0.479 177 P HA 0.232 nan 4.420 nan 0.000 0.276 177 P C 0.486 177.879 177.300 0.156 0.000 1.252 177 P CA 0.083 63.280 63.100 0.161 0.000 0.802 177 P CB 1.216 33.056 31.700 0.232 0.000 1.035 178 G N 0.816 109.700 108.800 0.140 0.000 2.291 178 G HA2 -0.142 3.810 3.960 -0.014 0.000 0.271 178 G HA3 -0.142 3.810 3.960 -0.014 0.000 0.271 178 G C -0.235 174.739 174.900 0.124 0.000 1.099 178 G CA -0.543 44.626 45.100 0.114 0.000 0.919 178 G HN 0.400 nan 8.290 nan 0.000 0.496 179 I N 0.626 121.282 120.570 0.143 0.000 2.385 179 I HA 0.435 4.597 4.170 -0.014 0.000 0.294 179 I C 1.123 177.316 176.117 0.126 0.000 0.988 179 I CA -0.773 60.592 61.300 0.108 0.000 1.265 179 I CB 1.354 39.391 38.000 0.060 0.000 1.388 179 I HN 0.189 nan 8.210 nan 0.000 0.480 180 S N 4.598 120.339 115.700 0.068 0.000 2.549 180 S HA 0.188 4.649 4.470 -0.014 0.000 0.286 180 S C 1.336 175.952 174.600 0.028 0.000 1.314 180 S CA -0.374 57.841 58.200 0.025 0.000 1.062 180 S CB 0.346 63.562 63.200 0.027 0.000 0.865 180 S HN 0.504 nan 8.310 nan 0.000 0.498 181 L N 2.889 124.032 121.223 -0.134 0.000 2.465 181 L HA -0.019 4.313 4.340 -0.014 0.000 0.224 181 L C 0.772 177.591 176.870 -0.085 0.000 1.145 181 L CA 0.921 55.570 54.840 -0.319 0.000 0.834 181 L CB -0.297 41.486 42.059 -0.460 0.000 0.944 181 L HN 0.721 nan 8.230 nan 0.000 0.451 182 D N -3.190 117.184 120.400 -0.043 0.000 2.670 182 D HA 0.038 4.670 4.640 -0.014 0.000 0.255 182 D C 0.243 176.494 176.300 -0.082 0.000 1.286 182 D CA -0.314 53.667 54.000 -0.033 0.000 0.830 182 D CB -0.035 40.745 40.800 -0.033 0.000 1.065 182 D HN -0.186 nan 8.370 nan 0.000 0.486 183 T N 0.858 115.324 114.554 -0.145 0.000 2.908 183 T HA 0.029 4.370 4.350 -0.014 0.000 0.301 183 T C 0.333 174.694 174.700 -0.564 0.000 1.019 183 T CA -0.078 61.820 62.100 -0.337 0.000 1.152 183 T CB 0.595 69.154 68.868 -0.516 0.000 0.966 183 T HN 0.103 nan 8.240 nan 0.000 0.540 184 R N 2.703 123.008 120.500 -0.325 0.000 2.220 184 R HA 0.316 4.647 4.340 -0.014 0.000 0.340 184 R C -0.784 175.397 176.300 -0.198 0.000 1.076 184 R CA -0.218 55.755 56.100 -0.213 0.000 0.920 184 R CB -0.321 29.941 30.300 -0.064 0.000 1.062 184 R HN 0.512 nan 8.270 nan 0.000 0.469 185 F N 2.110 122.086 119.950 0.042 0.000 2.412 185 F HA 0.265 4.784 4.527 -0.014 0.000 0.348 185 F C 0.925 176.725 175.800 0.000 0.000 1.102 185 F CA 0.166 58.171 58.000 0.008 0.000 1.196 185 F CB 1.002 39.982 39.000 -0.032 0.000 1.144 185 F HN 0.322 nan 8.300 nan 0.000 0.541 186 E N 1.767 122.081 120.200 0.190 0.000 2.321 186 E HA 0.272 4.614 4.350 -0.014 0.000 0.278 186 E C -1.714 174.887 176.600 0.003 0.000 0.902 186 E CA -0.494 55.947 56.400 0.067 0.000 0.758 186 E CB 2.230 31.945 29.700 0.026 0.000 1.213 186 E HN 0.529 nan 8.360 nan 0.000 0.426 187 S N 3.702 119.397 115.700 -0.008 0.000 2.502 187 S HA 0.498 4.960 4.470 -0.014 0.000 0.304 187 S C 0.065 174.644 174.600 -0.034 0.000 1.097 187 S CA -0.448 57.731 58.200 -0.035 0.000 1.045 187 S CB 1.545 64.733 63.200 -0.020 0.000 1.019 187 S HN 0.652 nan 8.310 nan 0.000 0.481 188 R N 2.312 122.785 120.500 -0.046 0.000 2.663 188 R HA 0.095 4.427 4.340 -0.014 0.000 0.199 188 R C 0.801 177.092 176.300 -0.014 0.000 0.870 188 R CA 1.254 57.338 56.100 -0.028 0.000 1.040 188 R CB -0.341 29.943 30.300 -0.028 0.000 1.524 188 R HN 0.733 nan 8.270 nan 0.000 0.643 189 T N -0.371 114.176 114.554 -0.012 0.000 3.122 189 T HA 0.389 4.730 4.350 -0.014 0.000 0.250 189 T C 0.544 175.248 174.700 0.006 0.000 1.067 189 T CA -0.277 61.828 62.100 0.007 0.000 0.966 189 T CB 0.129 69.016 68.868 0.031 0.000 1.002 189 T HN -0.111 nan 8.240 nan 0.000 0.542 190 R N 1.764 122.262 120.500 -0.004 0.000 2.585 190 R HA 0.297 4.629 4.340 -0.014 0.000 0.278 190 R C 0.499 176.801 176.300 0.003 0.000 1.663 190 R CA -0.422 55.679 56.100 0.003 0.000 1.592 190 R CB 0.812 31.112 30.300 -0.000 0.000 1.200 190 R HN 0.205 nan 8.270 nan 0.000 0.611 191 K N 1.209 121.610 120.400 0.001 0.000 2.209 191 K HA -0.185 4.126 4.320 -0.014 0.000 0.204 191 K C 1.500 178.105 176.600 0.007 0.000 1.048 191 K CA 1.095 57.373 56.287 -0.015 0.000 0.940 191 K CB 0.381 32.861 32.500 -0.032 0.000 0.729 191 K HN 0.461 nan 8.250 nan 0.000 0.451 192 E N 2.039 122.283 120.200 0.073 0.000 2.077 192 E HA -0.150 4.192 4.350 -0.014 0.000 0.193 192 E C 1.008 177.746 176.600 0.230 0.000 0.989 192 E CA 0.462 56.995 56.400 0.221 0.000 0.800 192 E CB -0.611 29.193 29.700 0.173 0.000 0.746 192 E HN 0.287 nan 8.360 nan 0.000 0.452 193 I N 2.725 123.340 120.570 0.075 0.000 2.752 193 I HA -0.131 4.031 4.170 -0.014 0.000 0.289 193 I C 1.601 177.733 176.117 0.025 0.000 1.197 193 I CA 0.767 62.076 61.300 0.015 0.000 1.432 193 I CB 0.788 38.776 38.000 -0.020 0.000 1.359 193 I HN 0.203 nan 8.210 nan 0.000 0.571 194 S N 5.177 120.875 115.700 -0.003 0.000 2.575 194 S HA 0.265 4.727 4.470 -0.014 0.000 0.230 194 S C 0.427 175.014 174.600 -0.022 0.000 1.062 194 S CA -0.251 57.950 58.200 0.003 0.000 0.913 194 S CB 0.474 63.704 63.200 0.050 0.000 0.837 194 S HN 0.615 nan 8.310 nan 0.000 0.487 195 K N 0.751 121.103 120.400 -0.080 0.000 2.464 195 K HA 0.620 4.932 4.320 -0.014 0.000 0.253 195 K C -1.775 174.842 176.600 0.029 0.000 0.933 195 K CA -0.542 55.741 56.287 -0.007 0.000 0.801 195 K CB 2.608 35.112 32.500 0.006 0.000 1.271 195 K HN 0.390 nan 8.250 nan 0.000 0.430 196 I N 0.948 121.590 120.570 0.120 0.000 2.497 196 I HA 0.366 4.527 4.170 -0.014 0.000 0.284 196 I C -1.371 174.778 176.117 0.053 0.000 1.060 196 I CA -0.046 61.296 61.300 0.070 0.000 1.071 196 I CB 1.287 39.200 38.000 -0.145 0.000 1.216 196 I HN 0.648 nan 8.210 nan 0.000 0.442 197 E N 4.801 125.068 120.200 0.111 0.000 2.378 197 E HA 0.418 4.760 4.350 -0.014 0.000 0.265 197 E C -1.904 174.633 176.600 -0.104 0.000 0.932 197 E CA -0.774 55.643 56.400 0.028 0.000 0.795 197 E CB 1.819 31.520 29.700 0.003 0.000 1.296 197 E HN 0.548 nan 8.360 nan 0.000 0.438 198 W N 1.404 122.700 121.300 -0.006 0.000 2.338 198 W HA 0.239 4.891 4.660 -0.014 0.000 0.307 198 W C 0.238 176.672 176.519 -0.143 0.000 1.167 198 W CA -0.101 57.240 57.345 -0.007 0.000 1.208 198 W CB 0.720 30.199 29.460 0.032 0.000 1.228 198 W HN 0.262 nan 8.180 nan 0.000 0.499 199 H N 2.167 121.277 119.070 0.067 0.000 2.569 199 H HA 0.224 4.772 4.556 -0.014 0.000 0.357 199 H C -0.719 174.598 175.328 -0.017 0.000 1.153 199 H CA -1.008 55.005 56.048 -0.057 0.000 1.193 199 H CB 1.718 31.372 29.762 -0.179 0.000 1.602 199 H HN 0.318 nan 8.280 nan 0.000 0.523 200 N N 2.042 120.759 118.700 0.028 0.000 2.470 200 N HA 0.028 4.760 4.740 -0.014 0.000 0.268 200 N C 1.508 176.906 175.510 -0.186 0.000 1.136 200 N CA -0.343 52.669 53.050 -0.062 0.000 0.961 200 N CB 1.422 39.867 38.487 -0.071 0.000 1.067 200 N HN 0.403 nan 8.380 nan 0.000 0.468 201 L N 1.792 122.814 121.223 -0.335 0.000 2.021 201 L HA -0.279 4.053 4.340 -0.014 0.000 0.215 201 L C 2.137 178.501 176.870 -0.844 0.000 1.074 201 L CA 1.226 55.566 54.840 -0.834 0.000 0.760 201 L CB -0.286 41.035 42.059 -1.229 0.000 0.889 201 L HN 0.760 nan 8.230 nan 0.000 0.433 202 M N -0.781 118.570 119.600 -0.414 0.000 2.279 202 M HA -0.188 4.283 4.480 -0.014 0.000 0.264 202 M C 1.481 177.768 176.300 -0.023 0.000 1.062 202 M CA 1.476 56.739 55.300 -0.061 0.000 1.099 202 M CB -1.010 31.603 32.600 0.022 0.000 1.394 202 M HN 0.248 nan 8.290 nan 0.000 0.426 203 D N 0.368 120.724 120.400 -0.074 0.000 2.347 203 D HA 0.136 4.768 4.640 -0.014 0.000 0.213 203 D C 0.717 176.990 176.300 -0.046 0.000 0.985 203 D CA 0.198 54.182 54.000 -0.027 0.000 0.879 203 D CB 0.168 40.962 40.800 -0.011 0.000 0.919 203 D HN 0.296 nan 8.370 nan 0.000 0.526 204 L N 1.518 122.657 121.223 -0.141 0.000 2.416 204 L HA 0.072 4.403 4.340 -0.014 0.000 0.272 204 L C -0.983 175.800 176.870 -0.145 0.000 1.161 204 L CA -1.431 53.239 54.840 -0.283 0.000 0.845 204 L CB 0.503 42.324 42.059 -0.396 0.000 1.119 204 L HN -0.237 nan 8.230 nan 0.000 0.464 205 P HA -0.245 nan 4.420 nan 0.000 0.222 205 P C 1.175 178.458 177.300 -0.028 0.000 1.159 205 P CA 1.939 65.004 63.100 -0.058 0.000 0.920 205 P CB 0.040 31.708 31.700 -0.054 0.000 0.793 206 T N -6.401 108.133 114.554 -0.034 0.000 3.105 206 T HA 0.144 4.485 4.350 -0.014 0.000 0.253 206 T C 1.326 176.035 174.700 0.015 0.000 1.047 206 T CA -0.361 61.726 62.100 -0.023 0.000 0.944 206 T CB -1.097 67.726 68.868 -0.076 0.000 1.016 206 T HN -0.121 nan 8.240 nan 0.000 0.544 207 F N 2.402 122.306 119.950 -0.076 0.000 2.250 207 F HA 0.242 4.760 4.527 -0.014 0.000 0.301 207 F C 0.839 176.620 175.800 -0.033 0.000 1.077 207 F CA 0.612 58.581 58.000 -0.051 0.000 1.348 207 F CB 0.188 39.158 39.000 -0.051 0.000 1.040 207 F HN 0.116 nan 8.300 nan 0.000 0.509 208 K N -0.082 120.358 120.400 0.067 0.000 2.482 208 K HA 0.214 4.526 4.320 -0.014 0.000 0.251 208 K C 0.651 177.250 176.600 -0.001 0.000 0.936 208 K CA -0.722 55.580 56.287 0.024 0.000 0.791 208 K CB 1.422 33.987 32.500 0.109 0.000 1.213 208 K HN -0.325 nan 8.250 nan 0.000 0.428 209 K N 1.335 121.720 120.400 -0.026 0.000 2.163 209 K HA -0.287 4.024 4.320 -0.014 0.000 0.222 209 K C -0.140 176.455 176.600 -0.008 0.000 0.990 209 K CA 2.229 58.502 56.287 -0.022 0.000 0.959 209 K CB -0.680 31.810 32.500 -0.017 0.000 0.882 209 K HN 0.843 nan 8.250 nan 0.000 0.472 216 K N 2.900 123.347 120.400 0.078 0.000 3.256 216 K HA 0.137 4.448 4.320 -0.014 0.000 0.285 216 K C -1.264 175.381 176.600 0.075 0.000 1.086 216 K CA 0.592 56.919 56.287 0.067 0.000 1.125 216 K CB -1.480 31.049 32.500 0.049 0.000 1.292 216 K HN 0.508 nan 8.250 nan 0.000 0.312 217 N N 2.094 120.869 118.700 0.124 0.000 2.422 217 N HA 0.068 4.800 4.740 -0.014 0.000 0.264 217 N C -1.013 174.541 175.510 0.074 0.000 1.063 217 N CA -0.618 52.545 53.050 0.189 0.000 0.959 217 N CB 0.689 39.442 38.487 0.444 0.000 1.087 217 N HN 0.183 nan 8.380 nan 0.000 0.483 218 K N 2.713 122.957 120.400 -0.260 0.000 2.592 218 K HA 0.391 4.702 4.320 -0.014 0.000 0.212 218 K C -1.476 174.872 176.600 -0.421 0.000 1.013 218 K CA -0.358 55.812 56.287 -0.194 0.000 1.034 218 K CB -0.016 32.425 32.500 -0.098 0.000 1.292 218 K HN 0.278 nan 8.250 nan 0.000 0.521 219 F N 0.674 120.694 119.950 0.116 0.000 2.563 219 F HA 0.423 4.941 4.527 -0.015 0.000 0.316 219 F C 0.744 176.607 175.800 0.105 0.000 1.076 219 F CA -1.137 56.912 58.000 0.082 0.000 0.921 219 F CB 1.180 40.156 39.000 -0.040 0.000 1.209 219 F HN 0.288 nan 8.300 nan 0.000 0.462 220 Y N 1.202 121.580 120.300 0.129 0.000 2.926 220 Y HA 0.361 4.903 4.550 -0.015 0.000 0.207 220 Y C 0.984 176.951 175.900 0.112 0.000 0.927 220 Y CA 0.392 58.547 58.100 0.091 0.000 1.055 220 Y CB 0.080 38.577 38.460 0.062 0.000 1.056 220 Y HN 0.363 nan 8.280 nan 0.000 0.462 221 M N 1.327 120.850 119.600 -0.128 0.000 3.590 221 M HA 0.150 4.622 4.480 -0.014 0.000 0.214 221 M C -0.082 176.340 176.300 0.203 0.000 1.306 221 M CA -0.195 55.061 55.300 -0.074 0.000 1.479 221 M CB 0.270 32.845 32.600 -0.043 0.000 1.083 221 M HN 0.242 nan 8.290 nan 0.000 0.617 222 V N -0.125 119.839 119.914 0.082 0.000 2.721 222 V HA -0.027 4.084 4.120 -0.014 0.000 0.236 222 V C 1.966 178.148 176.094 0.146 0.000 1.116 222 V CA 0.799 63.128 62.300 0.049 0.000 1.148 222 V CB -0.051 31.592 31.823 -0.299 0.000 0.886 222 V HN 0.606 nan 8.190 nan 0.000 0.490 223 I N 1.308 121.852 120.570 -0.043 0.000 2.185 223 I HA -0.201 3.961 4.170 -0.014 0.000 0.246 223 I C -0.433 175.651 176.117 -0.055 0.000 1.088 223 I CA 1.851 63.102 61.300 -0.083 0.000 1.347 223 I CB -1.567 36.328 38.000 -0.175 0.000 1.041 223 I HN 0.375 nan 8.210 nan 0.000 0.415 224 P HA -0.138 nan 4.420 nan 0.000 0.222 224 P C 1.357 178.521 177.300 -0.227 0.000 1.147 224 P CA 1.490 64.462 63.100 -0.212 0.000 0.790 224 P CB -0.116 31.390 31.700 -0.323 0.000 0.780 225 F N -1.556 118.404 119.950 0.018 0.000 2.743 225 F HA 0.123 4.642 4.527 -0.014 0.000 0.297 225 F C 2.073 177.897 175.800 0.041 0.000 1.131 225 F CA 0.314 58.326 58.000 0.019 0.000 1.426 225 F CB -0.805 38.199 39.000 0.007 0.000 1.116 225 F HN -0.223 nan 8.300 nan 0.000 0.583 226 L N -0.358 120.992 121.223 0.211 0.000 2.083 226 L HA -0.223 4.109 4.340 -0.014 0.000 0.209 226 L C 2.719 179.630 176.870 0.070 0.000 1.083 226 L CA 1.221 56.183 54.840 0.204 0.000 0.752 226 L CB -1.002 41.176 42.059 0.198 0.000 0.899 226 L HN 0.182 nan 8.230 nan 0.000 0.433 227 A N 0.674 123.488 122.820 -0.009 0.000 1.841 227 A HA -0.091 4.220 4.320 -0.014 0.000 0.214 227 A C -0.015 177.561 177.584 -0.014 0.000 1.195 227 A CA 1.536 53.541 52.037 -0.054 0.000 0.611 227 A CB -1.865 17.091 19.000 -0.072 0.000 0.835 227 A HN 0.282 nan 8.150 nan 0.000 0.443 228 P HA -0.118 nan 4.420 nan 0.000 0.218 228 P C 1.602 178.970 177.300 0.114 0.000 1.149 228 P CA 0.729 63.853 63.100 0.040 0.000 0.817 228 P CB -0.144 31.567 31.700 0.019 0.000 0.785 229 L N 0.222 121.524 121.223 0.132 0.000 2.012 229 L HA -0.170 4.161 4.340 -0.014 0.000 0.210 229 L C 2.267 179.277 176.870 0.233 0.000 1.073 229 L CA 2.084 57.036 54.840 0.187 0.000 0.748 229 L CB -1.000 41.185 42.059 0.210 0.000 0.891 229 L HN -0.173 nan 8.230 nan 0.000 0.431 230 K N -0.762 119.709 120.400 0.118 0.000 2.057 230 K HA -0.223 4.089 4.320 -0.014 0.000 0.207 230 K C 2.226 178.862 176.600 0.060 0.000 1.049 230 K CA 1.485 57.791 56.287 0.031 0.000 0.931 230 K CB -0.259 32.119 32.500 -0.204 0.000 0.714 230 K HN 0.256 nan 8.250 nan 0.000 0.440 231 K N 0.369 120.797 120.400 0.048 0.000 2.020 231 K HA -0.230 4.081 4.320 -0.014 0.000 0.212 231 K C 1.983 178.628 176.600 0.075 0.000 1.050 231 K CA 1.778 58.086 56.287 0.036 0.000 0.929 231 K CB -0.273 32.241 32.500 0.024 0.000 0.714 231 K HN 0.239 nan 8.250 nan 0.000 0.443 232 W N 1.579 122.862 121.300 -0.028 0.000 2.317 232 W HA -0.240 4.412 4.660 -0.014 0.000 0.318 232 W C 1.767 178.282 176.519 -0.006 0.000 1.227 232 W CA 2.023 59.352 57.345 -0.026 0.000 1.269 232 W CB -0.297 29.149 29.460 -0.023 0.000 1.155 232 W HN 0.047 nan 8.180 nan 0.000 0.484 233 I N 0.427 121.212 120.570 0.357 0.000 2.179 233 I HA -0.349 3.812 4.170 -0.014 0.000 0.242 233 I C 2.480 178.586 176.117 -0.018 0.000 1.088 233 I CA 1.687 63.118 61.300 0.219 0.000 1.357 233 I CB -0.810 37.385 38.000 0.325 0.000 1.051 233 I HN -0.051 nan 8.210 nan 0.000 0.409 234 K N 0.934 121.329 120.400 -0.008 0.000 2.032 234 K HA -0.255 4.056 4.320 -0.014 0.000 0.218 234 K C 2.185 178.710 176.600 -0.126 0.000 1.054 234 K CA 1.771 58.025 56.287 -0.055 0.000 0.941 234 K CB -0.148 32.325 32.500 -0.045 0.000 0.720 234 K HN 0.227 nan 8.250 nan 0.000 0.449 235 K N 0.242 120.528 120.400 -0.190 0.000 2.057 235 K HA -0.182 4.129 4.320 -0.014 0.000 0.207 235 K C 2.220 178.623 176.600 -0.330 0.000 1.049 235 K CA 1.275 57.413 56.287 -0.248 0.000 0.931 235 K CB -0.205 32.119 32.500 -0.293 0.000 0.714 235 K HN 0.056 nan 8.250 nan 0.000 0.440 236 R N 1.689 121.878 120.500 -0.519 0.000 2.115 236 R HA -0.044 4.287 4.340 -0.014 0.000 0.230 236 R C 1.770 177.911 176.300 -0.265 0.000 1.111 236 R CA 1.315 57.088 56.100 -0.544 0.000 0.976 236 R CB -0.236 29.459 30.300 -1.009 0.000 0.870 236 R HN 0.143 nan 8.270 nan 0.000 0.445 237 N N 0.527 119.118 118.700 -0.183 0.000 2.084 237 N HA -0.126 4.605 4.740 -0.014 0.000 0.190 237 N C 1.766 177.225 175.510 -0.085 0.000 1.030 237 N CA 1.747 54.741 53.050 -0.094 0.000 0.849 237 N CB -0.216 38.239 38.487 -0.054 0.000 1.012 237 N HN 0.258 nan 8.380 nan 0.000 0.423 238 I N 1.238 121.750 120.570 -0.098 0.000 2.194 238 I HA -0.299 3.863 4.170 -0.014 0.000 0.246 238 I C 2.230 178.296 176.117 -0.085 0.000 1.093 238 I CA 1.291 62.541 61.300 -0.083 0.000 1.355 238 I CB -0.245 37.703 38.000 -0.088 0.000 1.046 238 I HN 0.089 nan 8.210 nan 0.000 0.413 239 A N 0.554 123.305 122.820 -0.116 0.000 1.933 239 A HA -0.208 4.103 4.320 -0.014 0.000 0.218 239 A C 2.018 179.559 177.584 -0.072 0.000 1.175 239 A CA 1.856 53.831 52.037 -0.103 0.000 0.628 239 A CB -0.631 18.282 19.000 -0.145 0.000 0.814 239 A HN 0.412 nan 8.150 nan 0.000 0.444 240 N N 1.002 119.659 118.700 -0.071 0.000 2.120 240 N HA -0.130 4.602 4.740 -0.014 0.000 0.188 240 N C 1.404 176.897 175.510 -0.029 0.000 1.024 240 N CA 1.619 54.645 53.050 -0.040 0.000 0.852 240 N CB -0.480 37.987 38.487 -0.033 0.000 1.003 240 N HN 0.581 nan 8.380 nan 0.000 0.424 241 N N -0.309 118.372 118.700 -0.032 0.000 2.250 241 N HA -0.021 4.711 4.740 -0.014 0.000 0.181 241 N C 1.261 176.756 175.510 -0.024 0.000 1.017 241 N CA 0.950 53.985 53.050 -0.025 0.000 0.866 241 N CB -0.281 38.191 38.487 -0.025 0.000 0.985 241 N HN 0.256 nan 8.380 nan 0.000 0.429 242 T N 0.978 115.513 114.554 -0.031 0.000 3.219 242 T HA -0.023 4.319 4.350 -0.014 0.000 0.197 242 T C 1.812 176.497 174.700 -0.024 0.000 0.844 242 T CA 1.223 63.306 62.100 -0.029 0.000 2.320 242 T CB -0.706 68.141 68.868 -0.035 0.000 1.777 242 T HN 0.357 nan 8.240 nan 0.000 0.406 243 T N 1.344 115.881 114.554 -0.029 0.000 4.893 243 T HA 0.273 4.614 4.350 -0.014 0.000 0.358 243 T C -0.403 174.286 174.700 -0.019 0.000 1.100 243 T CA -0.230 61.856 62.100 -0.022 0.000 0.912 243 T CB -0.231 68.623 68.868 -0.024 0.000 1.794 243 T HN 0.425 nan 8.240 nan 0.000 0.457 244 K N 0.892 121.283 120.400 -0.015 0.000 2.752 244 K HA 0.467 4.778 4.320 -0.014 0.000 0.199 244 K C -0.106 176.489 176.600 -0.009 0.000 1.069 244 K CA -0.537 55.745 56.287 -0.008 0.000 1.033 244 K CB 0.797 33.300 32.500 0.005 0.000 1.229 244 K HN 0.739 nan 8.250 nan 0.000 0.572 245 E N 1.274 121.454 120.200 -0.033 0.000 3.551 245 E HA -0.456 3.886 4.350 -0.014 0.000 0.403 245 E C 0.125 176.721 176.600 -0.007 0.000 1.596 245 E CA 1.643 58.016 56.400 -0.046 0.000 1.713 245 E CB -0.808 28.869 29.700 -0.039 0.000 1.618 245 E HN 0.640 nan 8.360 nan 0.000 0.429 246 K N -0.075 120.349 120.400 0.040 0.000 3.185 246 K HA -0.329 3.982 4.320 -0.014 0.000 0.298 246 K C -0.117 176.523 176.600 0.068 0.000 1.178 246 K CA 1.456 57.790 56.287 0.079 0.000 0.882 246 K CB -0.960 31.580 32.500 0.067 0.000 1.218 246 K HN 0.474 nan 8.250 nan 0.000 0.454 247 N N -0.460 118.254 118.700 0.024 0.000 2.166 247 N HA 0.121 4.852 4.740 -0.014 0.000 0.222 247 N C -0.391 175.094 175.510 -0.042 0.000 1.282 247 N CA -0.016 53.035 53.050 0.002 0.000 0.890 247 N CB 0.465 38.940 38.487 -0.020 0.000 1.114 247 N HN 0.018 nan 8.380 nan 0.000 0.494 248 I N 2.276 122.805 120.570 -0.069 0.000 2.471 248 I HA 0.038 4.200 4.170 -0.014 0.000 0.294 248 I C 0.556 176.678 176.117 0.009 0.000 1.123 248 I CA 0.075 61.275 61.300 -0.165 0.000 1.336 248 I CB -0.182 37.494 38.000 -0.540 0.000 1.430 248 I HN 0.009 nan 8.210 nan 0.000 0.533 249 S N 4.922 120.552 115.700 -0.117 0.000 2.599 249 S HA 0.889 5.351 4.470 -0.014 0.000 0.287 249 S C -0.807 173.700 174.600 -0.156 0.000 1.105 249 S CA -0.839 57.184 58.200 -0.295 0.000 0.899 249 S CB 2.174 64.842 63.200 -0.886 0.000 1.100 249 S HN 0.129 nan 8.310 nan 0.000 0.482 250 V N 1.786 121.616 119.914 -0.139 0.000 2.525 250 V HA 0.521 4.632 4.120 -0.014 0.000 0.299 250 V C -1.306 174.766 176.094 -0.036 0.000 1.034 250 V CA -0.517 61.759 62.300 -0.040 0.000 0.863 250 V CB 1.711 33.562 31.823 0.048 0.000 0.999 250 V HN 1.023 nan 8.190 nan 0.000 0.423 251 D N 3.824 124.214 120.400 -0.018 0.000 2.462 251 D HA 0.306 4.937 4.640 -0.014 0.000 0.249 251 D C 0.918 177.212 176.300 -0.011 0.000 1.117 251 D CA -0.254 53.755 54.000 0.016 0.000 0.900 251 D CB 1.891 42.716 40.800 0.041 0.000 1.039 251 D HN 0.200 nan 8.370 nan 0.000 0.516 252 V N 2.767 122.665 119.914 -0.026 0.000 2.370 252 V HA -0.210 3.901 4.120 -0.014 0.000 0.252 252 V C 1.158 177.221 176.094 -0.052 0.000 1.068 252 V CA 1.754 64.024 62.300 -0.049 0.000 1.061 252 V CB -0.116 31.654 31.823 -0.088 0.000 0.656 252 V HN 0.557 nan 8.190 nan 0.000 0.455 253 D N -1.311 119.055 120.400 -0.057 0.000 2.424 253 D HA 0.452 5.084 4.640 -0.014 0.000 0.220 253 D C 0.781 177.031 176.300 -0.084 0.000 1.150 253 D CA 0.801 54.752 54.000 -0.082 0.000 0.831 253 D CB 0.931 41.669 40.800 -0.105 0.000 0.981 253 D HN 0.487 nan 8.370 nan 0.000 0.500 254 A N 0.505 123.294 122.820 -0.052 0.000 3.411 254 A HA 0.201 4.513 4.320 -0.014 0.000 0.197 254 A C 1.226 178.791 177.584 -0.031 0.000 1.630 254 A CA 0.041 52.053 52.037 -0.042 0.000 1.807 254 A CB -0.157 18.836 19.000 -0.011 0.000 1.519 254 A HN -0.131 nan 8.150 nan 0.000 0.502 255 D N 0.083 120.474 120.400 -0.015 0.000 2.127 255 D HA -0.149 4.482 4.640 -0.014 0.000 0.190 255 D C 2.083 178.372 176.300 -0.018 0.000 1.000 255 D CA 2.616 56.608 54.000 -0.012 0.000 0.839 255 D CB -0.184 40.612 40.800 -0.007 0.000 0.955 255 D HN 0.493 nan 8.370 nan 0.000 0.446 256 A N -0.140 122.668 122.820 -0.020 0.000 1.948 256 A HA -0.222 4.089 4.320 -0.014 0.000 0.220 256 A C 2.272 179.843 177.584 -0.021 0.000 1.177 256 A CA 2.046 54.071 52.037 -0.021 0.000 0.636 256 A CB -0.618 18.369 19.000 -0.023 0.000 0.815 256 A HN 0.180 nan 8.150 nan 0.000 0.449 257 S N -0.495 115.188 115.700 -0.029 0.000 2.436 257 S HA -0.033 4.429 4.470 -0.014 0.000 0.228 257 S C 2.208 176.790 174.600 -0.030 0.000 1.014 257 S CA 1.073 59.253 58.200 -0.032 0.000 0.950 257 S CB -0.134 63.034 63.200 -0.052 0.000 0.784 257 S HN 0.664 nan 8.310 nan 0.000 0.504 258 S N 1.567 117.250 115.700 -0.028 0.000 2.377 258 S HA -0.062 4.400 4.470 -0.014 0.000 0.223 258 S C 1.940 176.533 174.600 -0.012 0.000 1.030 258 S CA 0.775 58.962 58.200 -0.021 0.000 0.970 258 S CB -0.263 62.927 63.200 -0.016 0.000 0.830 258 S HN 0.425 nan 8.310 nan 0.000 0.473 259 Q N 0.637 120.430 119.800 -0.011 0.000 2.030 259 Q HA -0.061 4.270 4.340 -0.014 0.000 0.204 259 Q C 2.206 178.202 176.000 -0.007 0.000 0.986 259 Q CA 1.268 57.066 55.803 -0.008 0.000 0.843 259 Q CB -0.350 28.382 28.738 -0.010 0.000 0.904 259 Q HN 0.310 nan 8.270 nan 0.000 0.420 260 L N -0.123 121.096 121.223 -0.007 0.000 2.141 260 L HA -0.103 4.228 4.340 -0.014 0.000 0.209 260 L C 1.868 178.738 176.870 -0.000 0.000 1.094 260 L CA 1.264 56.103 54.840 -0.002 0.000 0.763 260 L CB -0.499 41.561 42.059 0.000 0.000 0.908 260 L HN 0.259 nan 8.230 nan 0.000 0.437 261 L N -1.399 119.820 121.223 -0.006 0.000 2.131 261 L HA -0.147 4.184 4.340 -0.014 0.000 0.210 261 L C 2.651 179.517 176.870 -0.007 0.000 1.092 261 L CA 1.901 56.736 54.840 -0.009 0.000 0.759 261 L CB -0.807 41.242 42.059 -0.018 0.000 0.903 261 L HN 0.389 nan 8.230 nan 0.000 0.435 262 S N -1.279 114.418 115.700 -0.005 0.000 2.371 262 S HA -0.127 4.334 4.470 -0.014 0.000 0.224 262 S C 1.955 176.553 174.600 -0.003 0.000 1.029 262 S CA 1.170 59.369 58.200 -0.003 0.000 0.978 262 S CB -0.395 62.804 63.200 -0.001 0.000 0.833 262 S HN 0.377 nan 8.310 nan 0.000 0.466 263 L N 1.898 123.120 121.223 -0.002 0.000 2.012 263 L HA -0.015 4.316 4.340 -0.014 0.000 0.210 263 L C 2.153 179.023 176.870 -0.001 0.000 1.073 263 L CA 1.754 56.593 54.840 -0.001 0.000 0.748 263 L CB -0.944 41.116 42.059 0.000 0.000 0.891 263 L HN 0.388 nan 8.230 nan 0.000 0.431 264 L N -0.956 120.268 121.223 0.002 0.000 2.012 264 L HA -0.261 4.070 4.340 -0.014 0.000 0.210 264 L C 2.579 179.443 176.870 -0.010 0.000 1.073 264 L CA 1.748 56.589 54.840 0.001 0.000 0.748 264 L CB -0.346 41.716 42.059 0.005 0.000 0.891 264 L HN 0.265 nan 8.230 nan 0.000 0.431 265 K N -1.279 119.115 120.400 -0.011 0.000 2.242 265 K HA 0.070 4.382 4.320 -0.014 0.000 0.200 265 K C 1.152 177.745 176.600 -0.011 0.000 1.050 265 K CA -0.047 56.232 56.287 -0.014 0.000 0.981 265 K CB 0.292 32.786 32.500 -0.010 0.000 0.795 265 K HN 0.147 nan 8.250 nan 0.000 0.477 266 S N 0.000 115.696 115.700 -0.007 0.000 2.498 266 S HA 0.000 4.461 4.470 -0.014 0.000 0.327 266 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 266 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 266 S HN 0.000 nan 8.310 nan 0.000 0.517