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 2aew_1_A DATA FIRST_RESID 29 DATA SEQUENCE SSKEPKFTKc RSPERETFSc HWTDEVXXXX XNLGPIQLFY TRRNXXXXXQ DATA SEQUENCE EWKEcPDYVS AGENScYFNS SFTSIWIPYc IKLTSNGGTV DEKcFSVDEI DATA SEQUENCE VQPDPPIALN WTLLNVSLTG IHADIQVRWE APRNAXXXXX XMVLEYELQY DATA SEQUENCE KEVNETKWKM MDPILTTSVP VYSLKVDKEY EVRVRSKQRN SGNYGEFSEV DATA SEQUENCE LYVTL 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.586 174.600 -0.023 0.000 1.055 29 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 29 S CB 0.000 nan 63.200 nan 0.000 0.593 30 S N -2.421 113.266 115.700 -0.023 0.000 5.433 30 S HA 0.895 5.365 4.470 -0.001 0.000 0.146 30 S C 0.940 175.528 174.600 -0.021 0.000 1.105 30 S CA 2.252 60.435 58.200 -0.028 0.000 1.385 30 S CB -0.852 nan 63.200 nan 0.000 1.966 30 S HN 2.720 nan 8.310 nan 0.000 0.575 31 K N -0.614 119.774 120.400 -0.020 0.000 9.001 31 K HA 0.345 4.665 4.320 -0.001 0.000 0.879 31 K C -1.115 175.476 176.600 -0.016 0.000 1.390 31 K CA 0.897 57.177 56.287 -0.012 0.000 0.882 31 K CB -1.765 nan 32.500 nan 0.000 1.334 31 K HN 1.577 nan 8.250 nan 0.000 0.622 32 E N 1.279 121.475 120.200 -0.008 0.000 3.786 32 E HA 0.403 4.753 4.350 -0.001 0.000 0.215 32 E C -2.449 174.149 176.600 -0.003 0.000 1.188 32 E CA -1.274 55.121 56.400 -0.009 0.000 1.248 32 E CB 0.861 30.562 29.700 0.001 0.000 1.260 32 E HN 0.645 nan 8.360 nan 0.000 0.426 33 P HA 0.363 nan 4.420 nan 0.000 0.281 33 P C -0.494 176.776 177.300 -0.051 0.000 1.249 33 P CA -0.521 62.578 63.100 -0.001 0.000 0.810 33 P CB 1.317 33.008 31.700 -0.015 0.000 1.008 34 K N 1.489 121.891 120.400 0.004 0.000 2.532 34 K HA 0.409 4.729 4.320 -0.001 0.000 0.265 34 K C -0.293 176.358 176.600 0.084 0.000 0.948 34 K CA -0.763 55.510 56.287 -0.024 0.000 0.842 34 K CB 1.432 33.962 32.500 0.051 0.000 1.392 34 K HN 0.376 nan 8.250 nan 0.000 0.436 35 F N 1.022 121.094 119.950 0.203 0.000 2.518 35 F HA -0.058 4.469 4.527 -0.001 0.000 0.359 35 F C 2.050 177.972 175.800 0.204 0.000 1.118 35 F CA 0.563 58.723 58.000 0.267 0.000 1.287 35 F CB 0.851 39.984 39.000 0.223 0.000 1.132 35 F HN 0.678 nan 8.300 nan 0.000 0.587 36 T N -0.984 113.831 114.554 0.435 0.000 3.156 36 T HA 0.243 4.593 4.350 -0.001 0.000 0.236 36 T C 0.190 175.003 174.700 0.189 0.000 0.978 36 T CA -0.020 62.228 62.100 0.246 0.000 1.240 36 T CB 0.334 69.308 68.868 0.176 0.000 0.951 36 T HN 0.442 nan 8.240 nan 0.000 0.420 37 K N -0.709 119.814 120.400 0.205 0.000 2.551 37 K HA 0.621 4.940 4.320 -0.001 0.000 0.269 37 K C -2.036 174.638 176.600 0.123 0.000 0.949 37 K CA -0.830 55.516 56.287 0.099 0.000 0.849 37 K CB 2.702 35.219 32.500 0.029 0.000 1.411 37 K HN 0.322 nan 8.250 nan 0.000 0.432 38 c N 1.906 120.464 118.600 -0.070 0.000 2.455 38 c HA 0.627 5.197 4.570 -0.001 0.000 0.320 38 c C -0.660 173.334 174.090 -0.161 0.000 1.226 38 c CA -0.693 55.535 56.329 -0.169 0.000 1.569 38 c CB 1.117 43.213 42.510 -0.690 0.000 2.200 38 c HN 0.810 nan 8.230 nan 0.000 0.491 39 R N 1.827 122.319 120.500 -0.014 0.000 2.604 39 R HA 0.602 4.941 4.340 -0.001 0.000 0.281 39 R C -1.311 175.026 176.300 0.062 0.000 1.020 39 R CA 0.036 56.130 56.100 -0.010 0.000 0.899 39 R CB 1.882 32.202 30.300 0.033 0.000 1.205 39 R HN 0.717 nan 8.270 nan 0.000 0.450 40 S N 4.613 120.321 115.700 0.013 0.000 2.530 40 S HA 0.429 4.899 4.470 -0.001 0.000 0.322 40 S C -1.822 172.807 174.600 0.049 0.000 1.085 40 S CA -1.767 56.478 58.200 0.076 0.000 1.096 40 S CB 1.640 64.860 63.200 0.033 0.000 0.988 40 S HN 0.615 nan 8.310 nan 0.000 0.466 41 P HA 0.076 nan 4.420 nan 0.000 0.230 41 P C 0.363 177.691 177.300 0.045 0.000 1.168 41 P CA 0.777 63.909 63.100 0.054 0.000 0.793 41 P CB 0.234 31.979 31.700 0.075 0.000 0.851 42 E N -0.727 119.508 120.200 0.058 0.000 2.835 42 E HA 0.077 4.426 4.350 -0.001 0.000 0.183 42 E C 0.584 177.216 176.600 0.054 0.000 0.934 42 E CA -0.438 55.992 56.400 0.049 0.000 1.324 42 E CB -0.802 28.934 29.700 0.060 0.000 1.038 42 E HN -0.025 nan 8.360 nan 0.000 0.481 43 R N 0.390 120.927 120.500 0.060 0.000 3.951 43 R HA -0.220 4.120 4.340 -0.001 0.000 0.352 43 R C 0.132 176.492 176.300 0.100 0.000 1.178 43 R CA 1.798 57.940 56.100 0.069 0.000 0.949 43 R CB -1.294 29.035 30.300 0.049 0.000 1.452 43 R HN 0.341 nan 8.270 nan 0.000 0.540 44 E N -1.199 119.069 120.200 0.114 0.000 2.391 44 E HA 0.071 4.420 4.350 -0.001 0.000 0.206 44 E C 0.185 176.869 176.600 0.140 0.000 0.851 44 E CA 0.928 57.400 56.400 0.120 0.000 1.059 44 E CB 0.945 30.702 29.700 0.096 0.000 1.065 44 E HN 0.528 nan 8.360 nan 0.000 0.512 45 T N -1.370 113.268 114.554 0.141 0.000 2.841 45 T HA 0.649 4.999 4.350 -0.001 0.000 0.296 45 T C -0.894 173.894 174.700 0.147 0.000 1.166 45 T CA -0.970 61.155 62.100 0.041 0.000 1.007 45 T CB 1.707 70.577 68.868 0.003 0.000 1.253 45 T HN 0.089 nan 8.240 nan 0.000 0.511 46 F N -1.595 118.243 119.950 -0.186 0.000 2.773 46 F HA 0.826 5.353 4.527 -0.001 0.000 0.314 46 F C -1.108 174.619 175.800 -0.121 0.000 1.160 46 F CA -0.808 57.117 58.000 -0.125 0.000 0.920 46 F CB 1.036 39.938 39.000 -0.163 0.000 1.323 46 F HN 1.015 nan 8.300 nan 0.000 0.457 47 S N 0.044 115.848 115.700 0.172 0.000 2.564 47 S HA 0.840 5.310 4.470 -0.001 0.000 0.274 47 S C -1.613 173.052 174.600 0.108 0.000 1.124 47 S CA -0.743 57.505 58.200 0.079 0.000 0.869 47 S CB 1.395 64.639 63.200 0.073 0.000 1.105 47 S HN 1.047 nan 8.310 nan 0.000 0.472 48 c N 2.190 120.814 118.600 0.041 0.000 2.529 48 c HA 0.778 5.347 4.570 -0.001 0.000 0.329 48 c C -0.399 173.639 174.090 -0.086 0.000 1.194 48 c CA -0.442 55.957 56.329 0.116 0.000 1.779 48 c CB 0.837 43.515 42.510 0.280 0.000 2.322 48 c HN 0.954 nan 8.230 nan 0.000 0.500 49 H N -0.129 119.109 119.070 0.281 0.000 2.821 49 H HA 0.536 5.092 4.556 -0.001 0.000 0.373 49 H C -0.970 174.604 175.328 0.410 0.000 1.165 49 H CA -0.213 55.906 56.048 0.119 0.000 1.154 49 H CB 2.051 31.803 29.762 -0.016 0.000 1.765 49 H HN 0.923 nan 8.280 nan 0.000 0.549 50 W N 0.182 121.660 121.300 0.296 0.000 3.018 50 W HA 0.532 5.191 4.660 -0.000 0.000 0.382 50 W C -0.694 175.886 176.519 0.101 0.000 1.161 50 W CA -0.974 56.475 57.345 0.174 0.000 1.144 50 W CB 0.108 29.589 29.460 0.035 0.000 1.499 50 W HN 0.619 nan 8.180 nan 0.000 0.596 51 T N -1.512 113.254 114.554 0.354 0.000 2.910 51 T HA 0.421 4.770 4.350 -0.001 0.000 0.279 51 T C -0.375 174.482 174.700 0.262 0.000 0.989 51 T CA -0.673 61.547 62.100 0.200 0.000 0.968 51 T CB 1.126 70.075 68.868 0.136 0.000 1.135 51 T HN 0.457 nan 8.240 nan 0.000 0.562 52 D N 0.691 121.177 120.400 0.143 0.000 2.313 52 D HA 0.417 5.057 4.640 -0.001 0.000 0.247 52 D C 0.185 176.541 176.300 0.095 0.000 1.094 52 D CA -0.079 53.998 54.000 0.127 0.000 0.925 52 D CB 0.741 41.582 40.800 0.069 0.000 1.188 52 D HN 0.889 nan 8.370 nan 0.000 0.430 53 E N 0.632 120.878 120.200 0.076 0.000 1.941 53 E HA 0.523 4.872 4.350 -0.001 0.000 0.275 53 E C -0.105 176.512 176.600 0.027 0.000 1.113 53 E CA -0.575 55.847 56.400 0.036 0.000 0.878 53 E CB 0.296 30.006 29.700 0.018 0.000 1.070 53 E HN 0.524 nan 8.360 nan 0.000 0.399 61 L N -1.225 120.006 121.223 0.013 0.000 2.624 61 L HA 0.890 5.230 4.340 -0.001 0.000 0.222 61 L C 2.316 179.186 176.870 -0.000 0.000 1.046 61 L CA 1.897 56.740 54.840 0.005 0.000 0.872 61 L CB -0.835 41.225 42.059 0.003 0.000 1.190 61 L HN 2.706 nan 8.230 nan 0.000 0.487 62 G N -0.429 108.371 108.800 0.001 0.000 2.284 62 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.216 62 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.216 62 G C -0.788 174.099 174.900 -0.023 0.000 1.009 62 G CA 0.328 45.421 45.100 -0.011 0.000 0.625 62 G HN 0.933 nan 8.290 nan 0.000 0.501 63 P HA 0.575 nan 4.420 nan 0.000 0.209 63 P C -0.347 176.935 177.300 -0.031 0.000 1.872 63 P CA -0.482 62.602 63.100 -0.025 0.000 1.020 63 P CB 0.274 31.965 31.700 -0.015 0.000 1.813 64 I N 0.792 121.334 120.570 -0.046 0.000 2.498 64 I HA 0.454 4.624 4.170 -0.001 0.000 0.301 64 I C 0.506 176.565 176.117 -0.097 0.000 0.984 64 I CA -0.622 60.636 61.300 -0.069 0.000 1.204 64 I CB 1.458 39.445 38.000 -0.021 0.000 1.362 64 I HN 0.233 nan 8.210 nan 0.000 0.471 65 Q N 3.322 123.064 119.800 -0.096 0.000 2.534 65 Q HA 0.574 4.913 4.340 -0.001 0.000 0.290 65 Q C -1.748 174.187 176.000 -0.109 0.000 0.991 65 Q CA -0.824 54.965 55.803 -0.023 0.000 0.783 65 Q CB 3.325 32.095 28.738 0.053 0.000 1.470 65 Q HN 0.364 nan 8.270 nan 0.000 0.406 66 L N 1.351 122.505 121.223 -0.116 0.000 2.386 66 L HA 0.672 5.011 4.340 -0.001 0.000 0.271 66 L C -1.968 174.775 176.870 -0.212 0.000 0.993 66 L CA -0.315 54.481 54.840 -0.073 0.000 0.819 66 L CB 1.317 43.382 42.059 0.010 0.000 1.294 66 L HN 0.651 nan 8.230 nan 0.000 0.414 67 F N 4.679 124.792 119.950 0.271 0.000 2.576 67 F HA 0.647 5.173 4.527 -0.001 0.000 0.313 67 F C -0.406 175.806 175.800 0.687 0.000 1.078 67 F CA -0.458 57.781 58.000 0.398 0.000 0.921 67 F CB 1.988 41.139 39.000 0.251 0.000 1.232 67 F HN 0.530 nan 8.300 nan 0.000 0.459 68 Y N -0.863 119.849 120.300 0.686 0.000 2.638 68 Y HA 0.851 5.400 4.550 -0.001 0.000 0.339 68 Y C -0.981 174.995 175.900 0.127 0.000 1.084 68 Y CA -1.359 57.011 58.100 0.450 0.000 1.068 68 Y CB 1.800 40.447 38.460 0.313 0.000 1.294 68 Y HN 0.614 nan 8.280 nan 0.000 0.480 69 T N 0.965 115.371 114.554 -0.248 0.000 2.923 69 T HA 0.474 4.824 4.350 -0.001 0.000 0.311 69 T C -1.327 173.282 174.700 -0.153 0.000 1.183 69 T CA -1.025 60.758 62.100 -0.527 0.000 1.020 69 T CB 1.099 69.252 68.868 -1.192 0.000 1.165 69 T HN 0.815 nan 8.240 nan 0.000 0.482 70 R N 2.132 122.524 120.500 -0.179 0.000 3.570 70 R HA 0.676 5.016 4.340 -0.001 0.000 0.233 70 R C 0.379 176.491 176.300 -0.313 0.000 1.492 70 R CA -0.459 55.473 56.100 -0.281 0.000 1.504 70 R CB 0.155 30.348 30.300 -0.178 0.000 1.314 70 R HN 0.681 nan 8.270 nan 0.000 0.687 71 R N -0.207 120.092 120.500 -0.334 0.000 2.690 71 R HA 0.498 4.837 4.340 -0.001 0.000 0.269 71 R C 0.008 176.171 176.300 -0.227 0.000 1.037 71 R CA -0.190 55.755 56.100 -0.260 0.000 0.877 71 R CB -0.563 29.593 30.300 -0.241 0.000 1.255 71 R HN 0.604 nan 8.270 nan 0.000 0.467 79 E N -0.106 119.963 120.200 -0.218 0.000 2.223 79 E HA 0.532 4.881 4.350 -0.001 0.000 0.282 79 E C -0.958 175.485 176.600 -0.261 0.000 1.046 79 E CA -0.445 55.867 56.400 -0.147 0.000 0.857 79 E CB -0.132 29.508 29.700 -0.100 0.000 1.055 79 E HN 0.528 nan 8.360 nan 0.000 0.409 80 W N 1.934 123.193 121.300 -0.069 0.000 2.390 80 W HA 0.477 5.136 4.660 -0.001 0.000 0.312 80 W C 0.541 177.049 176.519 -0.019 0.000 1.123 80 W CA -0.392 56.918 57.345 -0.059 0.000 1.202 80 W CB 1.538 30.976 29.460 -0.038 0.000 1.251 80 W HN 0.427 nan 8.180 nan 0.000 0.511 81 K N 1.987 122.433 120.400 0.076 0.000 2.316 81 K HA 0.252 4.572 4.320 -0.001 0.000 0.251 81 K C -0.480 176.266 176.600 0.243 0.000 0.934 81 K CA -1.138 55.194 56.287 0.076 0.000 0.802 81 K CB 2.489 34.879 32.500 -0.183 0.000 1.171 81 K HN 0.438 nan 8.250 nan 0.000 0.426 82 E N 1.153 121.473 120.200 0.200 0.000 2.408 82 E HA -0.020 4.329 4.350 -0.001 0.000 0.259 82 E C -0.440 176.116 176.600 -0.073 0.000 1.110 82 E CA -0.428 55.861 56.400 -0.184 0.000 0.929 82 E CB 0.741 30.303 29.700 -0.230 0.000 0.971 82 E HN 0.605 nan 8.360 nan 0.000 0.438 83 c N 6.335 124.725 118.600 -0.350 0.000 2.437 83 c HA 0.046 4.616 4.570 -0.001 0.000 0.399 83 c C -0.927 172.808 174.090 -0.593 0.000 1.478 83 c CA -0.977 55.002 56.329 -0.585 0.000 1.538 83 c CB -0.099 41.781 42.510 -1.049 0.000 2.506 83 c HN 0.670 nan 8.230 nan 0.000 0.603 84 P HA 0.065 nan 4.420 nan 0.000 0.229 84 P C -0.171 176.929 177.300 -0.333 0.000 1.160 84 P CA 1.300 64.192 63.100 -0.345 0.000 0.777 84 P CB 0.129 31.671 31.700 -0.264 0.000 0.814 85 D N -1.263 118.847 120.400 -0.484 0.000 2.470 85 D HA 0.098 4.738 4.640 -0.001 0.000 0.233 85 D C -0.572 175.573 176.300 -0.260 0.000 1.372 85 D CA -0.611 53.231 54.000 -0.264 0.000 0.994 85 D CB 0.384 41.106 40.800 -0.130 0.000 1.377 85 D HN -0.226 nan 8.370 nan 0.000 0.586 86 Y N 2.092 122.345 120.300 -0.078 0.000 2.466 86 Y HA 0.128 4.677 4.550 -0.001 0.000 0.272 86 Y C 1.772 177.639 175.900 -0.055 0.000 1.169 86 Y CA 0.215 58.294 58.100 -0.035 0.000 1.285 86 Y CB 0.740 39.205 38.460 0.009 0.000 1.078 86 Y HN 0.384 nan 8.280 nan 0.000 0.523 87 V N -2.236 117.717 119.914 0.066 0.000 3.013 87 V HA -0.060 4.060 4.120 -0.001 0.000 0.238 87 V C 1.927 177.983 176.094 -0.065 0.000 1.161 87 V CA 1.273 63.574 62.300 0.002 0.000 1.170 87 V CB 0.048 31.871 31.823 0.000 0.000 0.917 87 V HN 0.216 nan 8.190 nan 0.000 0.478 88 S N 1.235 116.864 115.700 -0.119 0.000 2.387 88 S HA -0.156 4.313 4.470 -0.001 0.000 0.230 88 S C 1.696 176.160 174.600 -0.227 0.000 1.035 88 S CA 1.771 59.818 58.200 -0.255 0.000 1.014 88 S CB -0.403 62.473 63.200 -0.541 0.000 0.836 88 S HN 0.811 nan 8.310 nan 0.000 0.466 89 A N 0.342 123.094 122.820 -0.114 0.000 2.379 89 A HA 0.584 4.904 4.320 -0.001 0.000 0.236 89 A C 1.084 178.669 177.584 0.002 0.000 1.272 89 A CA 0.541 52.563 52.037 -0.026 0.000 0.886 89 A CB -0.765 18.242 19.000 0.012 0.000 0.962 89 A HN 0.782 nan 8.150 nan 0.000 0.504 90 G N -0.446 108.329 108.800 -0.041 0.000 2.545 90 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.216 90 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.216 90 G C -0.703 174.154 174.900 -0.071 0.000 1.314 90 G CA -0.461 44.617 45.100 -0.036 0.000 0.906 90 G HN 0.272 nan 8.290 nan 0.000 0.563 91 E N 1.714 121.868 120.200 -0.076 0.000 2.373 91 E HA 0.288 4.637 4.350 -0.001 0.000 0.267 91 E C 0.778 177.208 176.600 -0.283 0.000 1.032 91 E CA 0.033 56.358 56.400 -0.125 0.000 0.889 91 E CB 0.214 29.862 29.700 -0.086 0.000 0.984 91 E HN 0.580 nan 8.360 nan 0.000 0.425 92 N N 0.872 119.338 118.700 -0.391 0.000 2.688 92 N HA -0.199 4.540 4.740 -0.001 0.000 0.258 92 N C -0.955 173.536 175.510 -1.698 0.000 1.016 92 N CA 1.213 53.634 53.050 -1.048 0.000 0.747 92 N CB -1.213 36.730 38.487 -0.907 0.000 0.895 92 N HN 0.498 nan 8.380 nan 0.000 0.543 93 S N -2.210 112.829 115.700 -1.103 0.000 2.579 93 S HA 0.747 5.217 4.470 -0.001 0.000 0.272 93 S C -0.702 173.782 174.600 -0.192 0.000 1.141 93 S CA -0.761 56.958 58.200 -0.801 0.000 0.843 93 S CB 2.834 65.733 63.200 -0.502 0.000 1.122 93 S HN 0.464 nan 8.310 nan 0.000 0.468 94 c N 2.361 120.924 118.600 -0.062 0.000 2.482 94 c HA 0.793 5.362 4.570 -0.001 0.000 0.317 94 c C -1.516 172.442 174.090 -0.220 0.000 1.197 94 c CA -0.476 55.795 56.329 -0.095 0.000 1.432 94 c CB 0.357 42.873 42.510 0.010 0.000 2.062 94 c HN 0.946 nan 8.230 nan 0.000 0.471 95 Y N 4.779 124.770 120.300 -0.515 0.000 2.352 95 Y HA 0.741 5.290 4.550 -0.001 0.000 0.339 95 Y C -1.360 174.057 175.900 -0.806 0.000 0.992 95 Y CA -1.006 56.817 58.100 -0.462 0.000 1.100 95 Y CB 0.845 39.124 38.460 -0.303 0.000 1.192 95 Y HN 0.639 nan 8.280 nan 0.000 0.458 96 F N 5.854 124.852 119.950 -1.587 0.000 2.403 96 F HA 0.315 4.842 4.527 -0.001 0.000 0.355 96 F C 0.096 175.082 175.800 -1.357 0.000 1.119 96 F CA -1.099 55.906 58.000 -1.659 0.000 1.007 96 F CB 0.723 38.306 39.000 -2.361 0.000 1.194 96 F HN 0.636 nan 8.300 nan 0.000 0.443 97 N N -0.109 118.277 118.700 -0.523 0.000 2.263 97 N HA 0.017 4.757 4.740 -0.001 0.000 0.239 97 N C 1.126 176.668 175.510 0.053 0.000 1.317 97 N CA 0.259 53.230 53.050 -0.132 0.000 0.909 97 N CB 0.306 38.876 38.487 0.139 0.000 1.171 97 N HN 0.465 nan 8.380 nan 0.000 0.492 98 S N -1.774 113.975 115.700 0.082 0.000 2.537 98 S HA -0.179 4.291 4.470 -0.001 0.000 0.240 98 S C 1.457 176.109 174.600 0.087 0.000 0.981 98 S CA 0.752 59.009 58.200 0.096 0.000 0.948 98 S CB -1.243 62.008 63.200 0.085 0.000 0.759 98 S HN 0.697 nan 8.310 nan 0.000 0.531 99 S N 0.154 115.888 115.700 0.057 0.000 2.489 99 S HA 0.141 4.611 4.470 -0.001 0.000 0.228 99 S C 1.058 175.559 174.600 -0.166 0.000 0.995 99 S CA -0.034 58.118 58.200 -0.079 0.000 0.934 99 S CB -0.855 62.236 63.200 -0.181 0.000 0.771 99 S HN 0.518 nan 8.310 nan 0.000 0.522 100 F N 2.877 122.844 119.950 0.028 0.000 2.797 100 F HA 0.207 4.734 4.527 -0.001 0.000 0.302 100 F C 1.762 177.681 175.800 0.199 0.000 1.130 100 F CA 0.632 58.699 58.000 0.111 0.000 1.387 100 F CB 0.108 39.086 39.000 -0.037 0.000 1.107 100 F HN 0.383 nan 8.300 nan 0.000 0.577 101 T N -5.138 109.566 114.554 0.250 0.000 3.331 101 T HA 0.197 4.547 4.350 -0.001 0.000 0.282 101 T C 1.418 176.189 174.700 0.117 0.000 1.010 101 T CA -0.060 62.160 62.100 0.200 0.000 0.928 101 T CB -0.038 68.951 68.868 0.201 0.000 1.154 101 T HN -0.093 nan 8.240 nan 0.000 0.516 102 S N 1.164 116.911 115.700 0.079 0.000 2.343 102 S HA 0.173 4.643 4.470 -0.001 0.000 0.219 102 S C 0.630 175.264 174.600 0.057 0.000 1.033 102 S CA 0.581 58.809 58.200 0.046 0.000 1.014 102 S CB -0.144 63.061 63.200 0.009 0.000 0.915 102 S HN 0.632 nan 8.310 nan 0.000 0.435 103 I N -1.245 119.357 120.570 0.053 0.000 3.067 103 I HA 0.420 4.590 4.170 -0.001 0.000 0.312 103 I C -1.447 174.727 176.117 0.096 0.000 1.073 103 I CA -1.506 59.840 61.300 0.076 0.000 1.016 103 I CB 1.096 39.126 38.000 0.049 0.000 1.227 103 I HN 0.344 nan 8.210 nan 0.000 0.456 104 W N 6.812 128.103 121.300 -0.015 0.000 2.613 104 W HA 0.052 4.711 4.660 -0.001 0.000 0.342 104 W C 1.420 177.899 176.519 -0.067 0.000 1.416 104 W CA 0.100 57.429 57.345 -0.026 0.000 1.335 104 W CB 0.289 29.725 29.460 -0.039 0.000 1.396 104 W HN 0.402 nan 8.180 nan 0.000 0.572 105 I N 5.865 126.022 120.570 -0.688 0.000 2.163 105 I HA -0.110 4.059 4.170 -0.001 0.000 0.243 105 I C -1.198 174.226 176.117 -1.155 0.000 1.085 105 I CA 0.954 61.817 61.300 -0.729 0.000 1.347 105 I CB -3.074 34.815 38.000 -0.186 0.000 1.044 105 I HN 0.370 nan 8.210 nan 0.000 0.408 106 P HA -0.236 nan 4.420 nan 0.000 0.031 106 P C -1.156 175.667 177.300 -0.796 0.000 0.753 106 P CA 1.178 63.709 63.100 -0.948 0.000 1.034 106 P CB -1.480 29.756 31.700 -0.774 0.000 1.884 107 Y N 0.395 120.328 120.300 -0.611 0.000 2.618 107 Y HA 0.694 5.244 4.550 -0.001 0.000 0.326 107 Y C 1.189 176.727 175.900 -0.603 0.000 1.168 107 Y CA -0.477 57.267 58.100 -0.593 0.000 1.269 107 Y CB 1.419 39.434 38.460 -0.741 0.000 1.388 107 Y HN 0.291 nan 8.280 nan 0.000 0.528 108 c N 1.907 120.371 118.600 -0.226 0.000 2.985 108 c HA 0.717 5.287 4.570 -0.001 0.000 0.332 108 c C -0.943 173.225 174.090 0.130 0.000 1.164 108 c CA -1.052 55.212 56.329 -0.109 0.000 1.347 108 c CB 0.423 42.917 42.510 -0.027 0.000 1.764 108 c HN 0.660 nan 8.230 nan 0.000 0.489 109 I N 0.802 121.536 120.570 0.273 0.000 2.969 109 I HA 0.847 5.016 4.170 -0.001 0.000 0.307 109 I C -1.243 175.205 176.117 0.553 0.000 1.149 109 I CA -0.701 60.904 61.300 0.508 0.000 1.008 109 I CB 2.306 40.498 38.000 0.321 0.000 1.232 109 I HN 0.790 nan 8.210 nan 0.000 0.435 110 K N 4.522 125.242 120.400 0.534 0.000 2.501 110 K HA 0.564 4.883 4.320 -0.001 0.000 0.252 110 K C -1.904 174.828 176.600 0.219 0.000 0.934 110 K CA -0.880 55.601 56.287 0.323 0.000 0.797 110 K CB 2.662 35.119 32.500 -0.072 0.000 1.270 110 K HN 0.721 nan 8.250 nan 0.000 0.431 111 L N 1.980 123.175 121.223 -0.046 0.000 2.371 111 L HA 0.314 4.654 4.340 -0.001 0.000 0.272 111 L C -0.454 176.304 176.870 -0.187 0.000 1.124 111 L CA -0.066 54.564 54.840 -0.351 0.000 0.816 111 L CB 1.717 43.317 42.059 -0.765 0.000 1.129 111 L HN 0.820 nan 8.230 nan 0.000 0.448 112 T N 1.711 116.183 114.554 -0.136 0.000 2.881 112 T HA 0.217 4.567 4.350 -0.001 0.000 0.290 112 T C -0.715 173.944 174.700 -0.068 0.000 1.000 112 T CA -0.308 61.766 62.100 -0.044 0.000 0.978 112 T CB 1.583 70.549 68.868 0.163 0.000 0.997 112 T HN 0.465 nan 8.240 nan 0.000 0.443 113 S N 3.308 118.965 115.700 -0.072 0.000 2.594 113 S HA 0.443 4.913 4.470 -0.001 0.000 0.322 113 S C 0.882 175.460 174.600 -0.037 0.000 1.085 113 S CA -0.391 57.775 58.200 -0.057 0.000 1.116 113 S CB -0.426 62.734 63.200 -0.066 0.000 0.979 113 S HN 1.001 nan 8.310 nan 0.000 0.465 114 N N 2.946 121.636 118.700 -0.017 0.000 2.319 114 N HA -0.244 4.496 4.740 -0.001 0.000 0.215 114 N C 0.828 176.332 175.510 -0.010 0.000 1.091 114 N CA 1.500 54.543 53.050 -0.011 0.000 2.762 114 N CB -1.502 36.972 38.487 -0.022 0.000 0.823 114 N HN 0.779 nan 8.380 nan 0.000 0.453 115 G N -0.789 107.990 108.800 -0.035 0.000 4.258 115 G HA2 0.232 4.192 3.960 -0.001 0.000 0.208 115 G HA3 0.232 4.192 3.960 -0.001 0.000 0.208 115 G C -0.026 174.801 174.900 -0.122 0.000 0.777 115 G CA 0.343 45.398 45.100 -0.074 0.000 0.836 115 G HN 0.596 nan 8.290 nan 0.000 0.499 116 G N 0.947 109.689 108.800 -0.097 0.000 2.356 116 G HA2 0.488 4.447 3.960 -0.001 0.000 0.298 116 G HA3 0.488 4.447 3.960 -0.001 0.000 0.298 116 G C 0.168 174.995 174.900 -0.122 0.000 1.145 116 G CA 0.149 45.183 45.100 -0.111 0.000 0.850 116 G HN 0.138 nan 8.290 nan 0.000 0.487 117 T N 0.909 115.374 114.554 -0.147 0.000 2.937 117 T HA 0.154 4.504 4.350 -0.001 0.000 0.316 117 T C 1.134 175.768 174.700 -0.111 0.000 1.079 117 T CA 0.028 62.041 62.100 -0.145 0.000 1.131 117 T CB 1.512 70.290 68.868 -0.151 0.000 1.000 117 T HN 0.259 nan 8.240 nan 0.000 0.549 118 V N 0.608 120.449 119.914 -0.122 0.000 3.380 118 V HA 0.295 4.415 4.120 -0.001 0.000 0.277 118 V C -0.137 175.889 176.094 -0.113 0.000 1.590 118 V CA -0.168 62.063 62.300 -0.115 0.000 1.019 118 V CB 0.732 32.470 31.823 -0.143 0.000 0.828 118 V HN 0.861 nan 8.190 nan 0.000 0.427 119 D N 0.493 120.824 120.400 -0.116 0.000 2.722 119 D HA 0.346 4.986 4.640 -0.001 0.000 0.231 119 D C -1.530 174.864 176.300 0.155 0.000 1.218 119 D CA -0.202 53.776 54.000 -0.036 0.000 0.753 119 D CB 1.935 42.598 40.800 -0.227 0.000 1.471 119 D HN 0.383 nan 8.370 nan 0.000 0.455 120 E N 1.013 121.405 120.200 0.320 0.000 2.429 120 E HA 0.703 5.053 4.350 -0.001 0.000 0.276 120 E C -1.177 175.645 176.600 0.370 0.000 0.953 120 E CA -1.014 55.626 56.400 0.400 0.000 0.787 120 E CB 3.213 33.048 29.700 0.225 0.000 1.307 120 E HN 0.259 nan 8.360 nan 0.000 0.458 121 K N 0.851 121.407 120.400 0.261 0.000 2.589 121 K HA 0.411 4.730 4.320 -0.001 0.000 0.265 121 K C -2.034 174.634 176.600 0.114 0.000 0.935 121 K CA -0.576 55.806 56.287 0.159 0.000 0.850 121 K CB 1.958 34.475 32.500 0.029 0.000 1.372 121 K HN 0.771 nan 8.250 nan 0.000 0.420 122 c N 3.347 122.005 118.600 0.097 0.000 2.561 122 c HA 0.889 5.459 4.570 -0.001 0.000 0.319 122 c C -1.174 172.931 174.090 0.025 0.000 1.198 122 c CA -0.605 55.688 56.329 -0.060 0.000 1.665 122 c CB 0.136 42.627 42.510 -0.032 0.000 2.258 122 c HN 0.789 nan 8.230 nan 0.000 0.493 123 F N -0.082 119.811 119.950 -0.096 0.000 2.842 123 F HA 0.673 5.200 4.527 -0.001 0.000 0.319 123 F C -0.581 175.094 175.800 -0.208 0.000 1.159 123 F CA -0.870 57.048 58.000 -0.138 0.000 0.902 123 F CB 0.344 39.233 39.000 -0.186 0.000 1.311 123 F HN 0.537 nan 8.300 nan 0.000 0.453 124 S N 0.214 115.973 115.700 0.098 0.000 2.607 124 S HA 0.563 5.033 4.470 -0.001 0.000 0.303 124 S C 0.149 174.743 174.600 -0.010 0.000 1.086 124 S CA -0.070 58.054 58.200 -0.127 0.000 0.995 124 S CB 1.701 64.839 63.200 -0.102 0.000 1.084 124 S HN 1.541 nan 8.310 nan 0.000 0.507 125 V N 1.106 120.932 119.914 -0.146 0.000 2.720 125 V HA -0.132 3.988 4.120 -0.001 0.000 0.256 125 V C 1.474 177.532 176.094 -0.059 0.000 1.082 125 V CA 2.241 64.431 62.300 -0.184 0.000 1.101 125 V CB -0.967 30.784 31.823 -0.120 0.000 0.693 125 V HN 0.908 nan 8.190 nan 0.000 0.479 126 D N 0.118 120.553 120.400 0.058 0.000 2.117 126 D HA -0.181 4.458 4.640 -0.001 0.000 0.198 126 D C 1.964 178.278 176.300 0.023 0.000 0.982 126 D CA 1.667 55.716 54.000 0.081 0.000 0.828 126 D CB -0.209 40.700 40.800 0.183 0.000 0.967 126 D HN 0.650 nan 8.370 nan 0.000 0.464 127 E N 0.634 120.854 120.200 0.033 0.000 2.333 127 E HA -0.093 4.257 4.350 -0.001 0.000 0.198 127 E C 2.003 178.556 176.600 -0.078 0.000 1.007 127 E CA 0.515 56.912 56.400 -0.005 0.000 0.845 127 E CB -0.149 29.569 29.700 0.030 0.000 0.766 127 E HN 0.518 nan 8.360 nan 0.000 0.507 128 I N -2.909 117.578 120.570 -0.138 0.000 4.082 128 I HA 0.165 4.335 4.170 -0.001 0.000 0.337 128 I C 0.199 176.235 176.117 -0.135 0.000 1.352 128 I CA -0.509 60.673 61.300 -0.197 0.000 1.097 128 I CB 0.525 38.290 38.000 -0.391 0.000 1.048 128 I HN -0.274 nan 8.210 nan 0.000 0.393 129 V N 2.747 122.606 119.914 -0.092 0.000 2.617 129 V HA -0.029 4.091 4.120 -0.001 0.000 0.304 129 V C 0.236 176.288 176.094 -0.071 0.000 1.040 129 V CA 0.673 62.935 62.300 -0.063 0.000 1.149 129 V CB 0.496 32.289 31.823 -0.049 0.000 0.914 129 V HN 0.619 nan 8.190 nan 0.000 0.487 130 Q N 5.788 125.555 119.800 -0.055 0.000 3.660 130 Q HA 0.303 4.643 4.340 -0.001 0.000 0.194 130 Q C -2.788 173.187 176.000 -0.042 0.000 0.872 130 Q CA -1.444 54.323 55.803 -0.059 0.000 0.756 130 Q CB 1.947 30.650 28.738 -0.058 0.000 1.443 130 Q HN 0.513 nan 8.270 nan 0.000 0.460 131 P HA -0.077 nan 4.420 nan 0.000 0.269 131 P C -0.670 176.621 177.300 -0.015 0.000 1.205 131 P CA 0.343 63.426 63.100 -0.030 0.000 0.780 131 P CB 0.591 32.257 31.700 -0.058 0.000 0.858 132 D N 2.116 122.525 120.400 0.014 0.000 2.304 132 D HA 0.175 4.815 4.640 -0.001 0.000 0.247 132 D C -1.917 174.408 176.300 0.042 0.000 1.089 132 D CA -1.127 52.886 54.000 0.023 0.000 0.910 132 D CB 0.314 41.138 40.800 0.039 0.000 1.199 132 D HN 0.261 nan 8.370 nan 0.000 0.426 133 P HA 0.191 nan 4.420 nan 0.000 0.273 133 P C -2.694 174.651 177.300 0.074 0.000 1.250 133 P CA -1.063 62.059 63.100 0.037 0.000 0.793 133 P CB -0.162 31.542 31.700 0.007 0.000 1.011 134 P HA 0.349 nan 4.420 nan 0.000 0.276 134 P C -0.405 176.929 177.300 0.057 0.000 1.261 134 P CA -0.162 62.968 63.100 0.050 0.000 0.800 134 P CB 0.365 31.899 31.700 -0.276 0.000 1.066 135 I N -4.755 115.884 120.570 0.114 0.000 3.174 135 I HA 0.799 4.968 4.170 -0.001 0.000 0.313 135 I C -0.682 175.508 176.117 0.122 0.000 1.155 135 I CA -1.735 59.621 61.300 0.094 0.000 0.977 135 I CB 1.829 39.874 38.000 0.077 0.000 1.248 135 I HN 0.481 nan 8.210 nan 0.000 0.453 136 A N 3.124 126.002 122.820 0.096 0.000 2.734 136 A HA -0.082 4.238 4.320 -0.001 0.000 0.296 136 A C -0.208 177.451 177.584 0.126 0.000 1.474 136 A CA 0.205 52.297 52.037 0.092 0.000 0.735 136 A CB -2.283 16.757 19.000 0.068 0.000 1.062 136 A HN 0.600 nan 8.150 nan 0.000 0.463 137 L N 0.734 122.043 121.223 0.144 0.000 2.462 137 L HA 0.235 4.575 4.340 -0.001 0.000 0.272 137 L C 0.667 177.639 176.870 0.170 0.000 1.166 137 L CA 0.429 55.383 54.840 0.190 0.000 0.880 137 L CB 0.191 42.342 42.059 0.153 0.000 1.142 137 L HN 0.607 nan 8.230 nan 0.000 0.473 138 N N 3.918 122.724 118.700 0.178 0.000 2.509 138 N HA 0.566 5.305 4.740 -0.001 0.000 0.280 138 N C -1.408 174.253 175.510 0.252 0.000 1.306 138 N CA -0.399 52.739 53.050 0.146 0.000 0.782 138 N CB 3.163 41.671 38.487 0.035 0.000 1.493 138 N HN 0.635 nan 8.380 nan 0.000 0.498 139 W N -0.200 121.104 121.300 0.007 0.000 3.573 139 W HA 0.423 5.083 4.660 0.000 0.000 0.306 139 W C -1.654 174.856 176.519 -0.015 0.000 1.227 139 W CA -0.786 56.554 57.345 -0.010 0.000 1.212 139 W CB 0.120 29.578 29.460 -0.004 0.000 1.331 139 W HN 0.451 nan 8.180 nan 0.000 0.524 140 T N 1.321 115.890 114.554 0.024 0.000 2.924 140 T HA 0.567 4.917 4.350 -0.001 0.000 0.291 140 T C -0.679 174.082 174.700 0.100 0.000 1.045 140 T CA -0.977 61.018 62.100 -0.175 0.000 1.015 140 T CB 2.572 71.372 68.868 -0.115 0.000 1.103 140 T HN 0.623 nan 8.240 nan 0.000 0.496 141 L N 2.471 123.712 121.223 0.029 0.000 2.371 141 L HA 0.384 4.724 4.340 -0.001 0.000 0.272 141 L C 0.121 177.047 176.870 0.093 0.000 1.124 141 L CA -0.468 54.482 54.840 0.183 0.000 0.816 141 L CB 0.813 42.960 42.059 0.146 0.000 1.129 141 L HN 0.853 nan 8.230 nan 0.000 0.448 142 L N 3.376 124.661 121.223 0.103 0.000 2.547 142 L HA 0.236 4.575 4.340 -0.001 0.000 0.218 142 L C -0.065 176.850 176.870 0.075 0.000 1.048 142 L CA 0.052 54.936 54.840 0.073 0.000 0.859 142 L CB 0.316 42.420 42.059 0.075 0.000 1.128 142 L HN 0.675 nan 8.230 nan 0.000 0.483 143 N N -1.686 117.067 118.700 0.088 0.000 3.265 143 N HA 0.321 5.060 4.740 -0.001 0.000 0.235 143 N C -1.769 173.793 175.510 0.087 0.000 1.343 143 N CA -0.318 52.780 53.050 0.079 0.000 0.904 143 N CB 1.734 40.268 38.487 0.079 0.000 1.492 143 N HN -0.261 nan 8.380 nan 0.000 0.504 144 V N 1.486 121.445 119.914 0.075 0.000 2.604 144 V HA 0.593 4.713 4.120 -0.001 0.000 0.305 144 V C 0.248 176.385 176.094 0.073 0.000 1.043 144 V CA -0.724 61.624 62.300 0.079 0.000 0.888 144 V CB 1.543 33.407 31.823 0.068 0.000 0.995 144 V HN 0.859 nan 8.190 nan 0.000 0.429 145 S N 4.382 120.136 115.700 0.090 0.000 2.589 145 S HA 0.293 4.763 4.470 -0.001 0.000 0.265 145 S C 1.193 175.828 174.600 0.058 0.000 1.342 145 S CA -0.458 57.791 58.200 0.082 0.000 1.005 145 S CB 0.389 63.665 63.200 0.126 0.000 0.909 145 S HN 0.544 nan 8.310 nan 0.000 0.555 146 L N 0.885 122.137 121.223 0.047 0.000 2.129 146 L HA -0.132 4.208 4.340 -0.001 0.000 0.212 146 L C 2.811 179.699 176.870 0.030 0.000 1.087 146 L CA 1.735 56.596 54.840 0.034 0.000 0.757 146 L CB -1.365 40.711 42.059 0.028 0.000 0.896 146 L HN 1.014 nan 8.230 nan 0.000 0.434 147 T N -4.062 110.513 114.554 0.034 0.000 3.129 147 T HA 0.212 4.561 4.350 -0.001 0.000 0.251 147 T C 1.562 176.268 174.700 0.010 0.000 1.117 147 T CA 0.442 62.553 62.100 0.019 0.000 1.034 147 T CB 0.424 69.301 68.868 0.014 0.000 0.968 147 T HN 0.493 nan 8.240 nan 0.000 0.526 148 G N 1.606 110.420 108.800 0.023 0.000 2.189 148 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.267 148 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.267 148 G C 0.841 175.739 174.900 -0.003 0.000 0.975 148 G CA 0.548 45.660 45.100 0.020 0.000 0.644 148 G HN 0.605 nan 8.290 nan 0.000 0.537 149 I N -0.239 120.303 120.570 -0.047 0.000 2.315 149 I HA 0.057 4.227 4.170 -0.001 0.000 0.248 149 I C 1.499 177.477 176.117 -0.231 0.000 1.117 149 I CA 1.103 62.300 61.300 -0.170 0.000 1.404 149 I CB -0.199 37.626 38.000 -0.291 0.000 1.071 149 I HN 0.339 nan 8.210 nan 0.000 0.419 150 H N -0.770 118.326 119.070 0.043 0.000 2.710 150 H HA 0.761 5.317 4.556 -0.001 0.000 0.361 150 H C -0.614 174.741 175.328 0.044 0.000 1.175 150 H CA -0.703 55.373 56.048 0.045 0.000 1.206 150 H CB 1.716 31.504 29.762 0.043 0.000 1.750 150 H HN 0.148 nan 8.280 nan 0.000 0.553 151 A N 1.157 124.092 122.820 0.191 0.000 2.572 151 A HA 0.439 4.758 4.320 -0.001 0.000 0.295 151 A C -1.594 176.034 177.584 0.075 0.000 1.072 151 A CA -0.891 51.216 52.037 0.117 0.000 0.691 151 A CB 1.513 20.573 19.000 0.100 0.000 1.291 151 A HN 0.691 nan 8.150 nan 0.000 0.404 152 D N 1.283 121.736 120.400 0.089 0.000 2.362 152 D HA 0.645 5.285 4.640 -0.001 0.000 0.247 152 D C -0.110 176.215 176.300 0.041 0.000 1.050 152 D CA 0.154 54.198 54.000 0.074 0.000 0.839 152 D CB 2.010 42.934 40.800 0.207 0.000 1.283 152 D HN 0.703 nan 8.370 nan 0.000 0.477 153 I N -2.117 118.424 120.570 -0.048 0.000 3.294 153 I HA 0.555 4.725 4.170 -0.001 0.000 0.311 153 I C -1.003 175.082 176.117 -0.054 0.000 1.111 153 I CA -0.947 60.373 61.300 0.034 0.000 0.976 153 I CB 2.500 40.541 38.000 0.067 0.000 1.260 153 I HN 0.054 nan 8.210 nan 0.000 0.474 154 Q N 2.054 121.878 119.800 0.039 0.000 2.275 154 Q HA 0.504 4.844 4.340 -0.001 0.000 0.266 154 Q C -2.024 174.016 176.000 0.066 0.000 1.002 154 Q CA -0.642 55.152 55.803 -0.015 0.000 0.761 154 Q CB 2.533 31.256 28.738 -0.024 0.000 1.255 154 Q HN 0.687 nan 8.270 nan 0.000 0.446 155 V N 5.293 125.242 119.914 0.058 0.000 2.465 155 V HA 0.536 4.656 4.120 -0.001 0.000 0.279 155 V C 0.052 176.208 176.094 0.102 0.000 1.045 155 V CA -0.391 62.007 62.300 0.164 0.000 0.938 155 V CB 1.113 33.062 31.823 0.211 0.000 0.986 155 V HN 0.718 nan 8.190 nan 0.000 0.467 156 R N 3.566 124.118 120.500 0.086 0.000 2.854 156 R HA 0.756 5.096 4.340 -0.001 0.000 0.271 156 R C -1.440 174.889 176.300 0.049 0.000 0.994 156 R CA -0.704 55.296 56.100 -0.167 0.000 0.945 156 R CB 2.116 32.289 30.300 -0.213 0.000 1.194 156 R HN 0.806 nan 8.270 nan 0.000 0.476 157 W N -0.603 120.638 121.300 -0.099 0.000 3.005 157 W HA 0.510 5.169 4.660 -0.001 0.000 0.343 157 W C -1.371 175.067 176.519 -0.135 0.000 1.243 157 W CA -0.904 56.374 57.345 -0.112 0.000 1.186 157 W CB 0.684 30.052 29.460 -0.154 0.000 1.453 157 W HN 0.422 nan 8.180 nan 0.000 0.575 158 E N 1.368 121.675 120.200 0.178 0.000 2.191 158 E HA 0.555 4.904 4.350 -0.001 0.000 0.274 158 E C -0.207 176.530 176.600 0.228 0.000 0.948 158 E CA -0.916 55.545 56.400 0.101 0.000 0.802 158 E CB 2.076 31.821 29.700 0.076 0.000 1.137 158 E HN 0.651 nan 8.360 nan 0.000 0.397 159 A N 4.201 127.137 122.820 0.194 0.000 2.445 159 A HA 0.280 4.600 4.320 -0.001 0.000 0.242 159 A C -1.960 175.753 177.584 0.214 0.000 1.075 159 A CA -1.091 51.126 52.037 0.299 0.000 0.777 159 A CB -0.444 18.744 19.000 0.314 0.000 1.013 159 A HN 0.363 nan 8.150 nan 0.000 0.493 160 P HA -0.033 nan 4.420 nan 0.000 0.264 160 P C 0.270 177.636 177.300 0.111 0.000 1.179 160 P CA -0.017 63.166 63.100 0.139 0.000 0.763 160 P CB 0.420 32.194 31.700 0.125 0.000 0.806 161 R N 2.291 122.840 120.500 0.082 0.000 2.293 161 R HA -0.106 4.234 4.340 -0.001 0.000 0.219 161 R C 0.788 177.125 176.300 0.061 0.000 1.091 161 R CA 0.931 57.071 56.100 0.066 0.000 1.004 161 R CB -1.009 29.322 30.300 0.050 0.000 0.865 161 R HN 0.623 nan 8.270 nan 0.000 0.469 162 N N 0.064 118.804 118.700 0.065 0.000 2.455 162 N HA 0.216 4.955 4.740 -0.001 0.000 0.258 162 N C -0.371 175.177 175.510 0.063 0.000 1.158 162 N CA -0.208 52.878 53.050 0.060 0.000 0.893 162 N CB 0.627 39.149 38.487 0.058 0.000 1.173 162 N HN 0.045 nan 8.380 nan 0.000 0.503 171 V N 6.055 125.958 119.914 -0.019 0.000 2.407 171 V HA 0.587 4.707 4.120 -0.001 0.000 0.278 171 V C -0.513 175.541 176.094 -0.067 0.000 1.037 171 V CA -0.397 61.891 62.300 -0.021 0.000 0.900 171 V CB 1.467 33.285 31.823 -0.007 0.000 0.983 171 V HN 0.829 nan 8.190 nan 0.000 0.459 172 L N 6.889 128.054 121.223 -0.097 0.000 2.357 172 L HA 0.639 4.978 4.340 -0.001 0.000 0.273 172 L C 0.114 176.788 176.870 -0.327 0.000 1.080 172 L CA -0.407 54.283 54.840 -0.250 0.000 0.803 172 L CB 1.314 43.158 42.059 -0.358 0.000 1.174 172 L HN 0.745 nan 8.230 nan 0.000 0.443 173 E N 1.292 121.258 120.200 -0.391 0.000 2.266 173 E HA 0.479 4.829 4.350 -0.001 0.000 0.268 173 E C -1.763 174.619 176.600 -0.362 0.000 0.879 173 E CA -0.857 55.397 56.400 -0.244 0.000 0.762 173 E CB 1.610 31.266 29.700 -0.074 0.000 1.199 173 E HN 0.332 nan 8.360 nan 0.000 0.422 174 Y N 0.494 120.886 120.300 0.153 0.000 2.457 174 Y HA 0.330 4.880 4.550 -0.000 0.000 0.333 174 Y C 0.155 176.111 175.900 0.094 0.000 1.119 174 Y CA -0.959 57.193 58.100 0.086 0.000 1.143 174 Y CB 1.703 40.167 38.460 0.006 0.000 1.230 174 Y HN 0.607 nan 8.280 nan 0.000 0.469 175 E N 3.375 123.694 120.200 0.199 0.000 2.145 175 E HA 0.348 4.697 4.350 -0.001 0.000 0.262 175 E C -1.731 174.904 176.600 0.058 0.000 0.883 175 E CA -0.641 55.846 56.400 0.146 0.000 0.748 175 E CB 1.065 30.836 29.700 0.119 0.000 1.140 175 E HN 0.739 nan 8.360 nan 0.000 0.417 176 L N 3.851 125.111 121.223 0.061 0.000 2.350 176 L HA 0.369 4.709 4.340 -0.001 0.000 0.275 176 L C -0.761 176.171 176.870 0.103 0.000 1.099 176 L CA -0.121 54.733 54.840 0.023 0.000 0.808 176 L CB 0.974 43.069 42.059 0.060 0.000 1.149 176 L HN 0.624 nan 8.230 nan 0.000 0.442 177 Q N 3.561 123.410 119.800 0.081 0.000 2.397 177 Q HA 0.500 4.839 4.340 -0.001 0.000 0.275 177 Q C -1.890 174.335 176.000 0.375 0.000 1.090 177 Q CA -0.691 55.201 55.803 0.148 0.000 0.809 177 Q CB 2.815 31.476 28.738 -0.128 0.000 1.362 177 Q HN 0.634 nan 8.270 nan 0.000 0.431 178 Y N -1.007 119.464 120.300 0.283 0.000 2.689 178 Y HA 0.724 5.273 4.550 -0.000 0.000 0.333 178 Y C -1.698 174.277 175.900 0.125 0.000 1.208 178 Y CA -1.156 57.095 58.100 0.251 0.000 1.055 178 Y CB 1.339 39.843 38.460 0.073 0.000 1.304 178 Y HN 0.635 nan 8.280 nan 0.000 0.455 179 K N 0.160 120.544 120.400 -0.026 0.000 2.685 179 K HA 0.367 4.687 4.320 -0.001 0.000 0.290 179 K C -1.709 174.825 176.600 -0.109 0.000 1.018 179 K CA -0.936 55.218 56.287 -0.221 0.000 0.860 179 K CB 1.868 33.998 32.500 -0.617 0.000 1.498 179 K HN 0.793 nan 8.250 nan 0.000 0.390 180 E N 0.911 120.983 120.200 -0.213 0.000 2.442 180 E HA 0.025 4.375 4.350 -0.001 0.000 0.262 180 E C 0.531 176.923 176.600 -0.346 0.000 1.004 180 E CA 0.041 56.186 56.400 -0.425 0.000 0.928 180 E CB 1.058 30.562 29.700 -0.327 0.000 0.937 180 E HN 0.462 nan 8.360 nan 0.000 0.446 181 V N 3.720 123.452 119.914 -0.303 0.000 2.255 181 V HA -0.351 3.769 4.120 -0.001 0.000 0.247 181 V C 2.360 178.339 176.094 -0.193 0.000 1.051 181 V CA 2.853 65.038 62.300 -0.193 0.000 1.018 181 V CB -1.516 30.243 31.823 -0.107 0.000 0.641 181 V HN 0.876 nan 8.190 nan 0.000 0.445 182 N N -0.269 118.322 118.700 -0.182 0.000 2.573 182 N HA 0.039 4.778 4.740 -0.001 0.000 0.187 182 N C 0.833 176.249 175.510 -0.157 0.000 1.107 182 N CA 1.251 54.213 53.050 -0.147 0.000 0.918 182 N CB -0.555 37.856 38.487 -0.127 0.000 0.966 182 N HN 0.816 nan 8.380 nan 0.000 0.448 183 E N -2.045 118.031 120.200 -0.207 0.000 2.330 183 E HA 0.667 5.017 4.350 -0.001 0.000 0.256 183 E C 1.215 177.671 176.600 -0.241 0.000 1.146 183 E CA 0.292 56.568 56.400 -0.207 0.000 0.945 183 E CB -0.288 29.276 29.700 -0.226 0.000 1.182 183 E HN 0.633 nan 8.360 nan 0.000 0.480 184 T N -1.866 112.560 114.554 -0.212 0.000 2.975 184 T HA 0.531 4.881 4.350 -0.001 0.000 0.261 184 T C 0.986 175.569 174.700 -0.195 0.000 0.984 184 T CA 1.205 63.190 62.100 -0.191 0.000 0.911 184 T CB -0.045 68.766 68.868 -0.094 0.000 1.127 184 T HN 0.811 nan 8.240 nan 0.000 0.514 185 K N 0.430 120.707 120.400 -0.204 0.000 2.138 185 K HA 0.635 4.955 4.320 -0.001 0.000 0.263 185 K C -1.431 175.041 176.600 -0.212 0.000 0.965 185 K CA -0.856 55.361 56.287 -0.116 0.000 0.868 185 K CB 0.474 32.937 32.500 -0.063 0.000 1.083 185 K HN 0.432 nan 8.250 nan 0.000 0.443 186 W N 2.512 123.738 121.300 -0.122 0.000 2.361 186 W HA 0.369 5.028 4.660 -0.001 0.000 0.309 186 W C 0.380 176.773 176.519 -0.209 0.000 1.122 186 W CA -0.448 56.792 57.345 -0.175 0.000 1.208 186 W CB 1.289 30.646 29.460 -0.172 0.000 1.246 186 W HN 0.548 nan 8.180 nan 0.000 0.490 187 K N 4.074 124.382 120.400 -0.152 0.000 2.270 187 K HA 0.506 4.826 4.320 -0.001 0.000 0.276 187 K C -0.254 176.289 176.600 -0.094 0.000 1.023 187 K CA -0.251 55.880 56.287 -0.260 0.000 0.955 187 K CB 0.739 32.807 32.500 -0.720 0.000 0.975 187 K HN 0.384 nan 8.250 nan 0.000 0.471 188 M N 2.613 122.213 119.600 0.001 0.000 2.530 188 M HA 0.452 4.932 4.480 -0.001 0.000 0.307 188 M C -0.528 175.838 176.300 0.111 0.000 1.161 188 M CA -0.585 54.757 55.300 0.069 0.000 0.903 188 M CB 2.125 34.752 32.600 0.045 0.000 1.711 188 M HN 0.352 nan 8.290 nan 0.000 0.451 189 M N 0.415 120.099 119.600 0.139 0.000 2.705 189 M HA 0.437 4.916 4.480 -0.001 0.000 0.311 189 M C -0.869 175.509 176.300 0.130 0.000 1.214 189 M CA -1.048 54.341 55.300 0.147 0.000 0.920 189 M CB 1.538 34.240 32.600 0.171 0.000 1.687 189 M HN 0.558 nan 8.290 nan 0.000 0.481 190 D N 1.852 122.328 120.400 0.126 0.000 2.399 190 D HA 0.218 4.858 4.640 -0.001 0.000 0.241 190 D C -2.253 174.133 176.300 0.144 0.000 1.133 190 D CA -0.783 53.290 54.000 0.122 0.000 0.890 190 D CB 0.085 40.948 40.800 0.104 0.000 1.201 190 D HN 0.164 nan 8.370 nan 0.000 0.432 191 P HA 0.146 nan 4.420 nan 0.000 0.268 191 P C -0.417 176.977 177.300 0.157 0.000 1.204 191 P CA -0.109 63.086 63.100 0.159 0.000 0.768 191 P CB 0.559 32.329 31.700 0.116 0.000 0.842 192 I N 2.772 123.477 120.570 0.225 0.000 2.740 192 I HA 0.223 4.393 4.170 -0.001 0.000 0.303 192 I C 0.490 176.781 176.117 0.292 0.000 1.044 192 I CA -0.570 60.873 61.300 0.239 0.000 1.064 192 I CB 1.821 39.987 38.000 0.277 0.000 1.249 192 I HN 0.240 nan 8.210 nan 0.000 0.433 193 L N 2.954 124.306 121.223 0.216 0.000 2.307 193 L HA 0.103 4.443 4.340 -0.001 0.000 0.211 193 L C 0.823 177.857 176.870 0.273 0.000 1.099 193 L CA 0.460 55.427 54.840 0.211 0.000 0.816 193 L CB -0.588 41.540 42.059 0.115 0.000 0.952 193 L HN 0.765 nan 8.230 nan 0.000 0.455 194 T N -3.005 111.667 114.554 0.197 0.000 2.860 194 T HA 0.062 4.412 4.350 -0.001 0.000 0.299 194 T C 1.027 175.705 174.700 -0.036 0.000 1.045 194 T CA -0.087 62.051 62.100 0.063 0.000 1.071 194 T CB 0.900 69.754 68.868 -0.023 0.000 0.985 194 T HN 0.226 nan 8.240 nan 0.000 0.537 195 T N -1.293 113.054 114.554 -0.344 0.000 3.366 195 T HA 0.399 4.748 4.350 -0.001 0.000 0.249 195 T C 0.485 174.109 174.700 -1.793 0.000 1.028 195 T CA -0.234 61.245 62.100 -1.035 0.000 0.938 195 T CB -1.116 67.324 68.868 -0.713 0.000 1.046 195 T HN 0.999 nan 8.240 nan 0.000 0.587 196 S N -0.751 114.220 115.700 -1.215 0.000 2.615 196 S HA 0.752 5.221 4.470 -0.001 0.000 0.269 196 S C -1.547 172.832 174.600 -0.368 0.000 1.161 196 S CA -0.757 56.885 58.200 -0.930 0.000 0.817 196 S CB 2.086 64.992 63.200 -0.489 0.000 1.131 196 S HN 0.619 nan 8.310 nan 0.000 0.467 197 V N 1.805 121.635 119.914 -0.140 0.000 2.966 197 V HA 0.641 4.761 4.120 -0.001 0.000 0.288 197 V C -2.909 173.132 176.094 -0.087 0.000 1.380 197 V CA -1.456 60.837 62.300 -0.011 0.000 0.966 197 V CB 2.645 34.571 31.823 0.171 0.000 1.115 197 V HN 0.979 nan 8.190 nan 0.000 0.436 198 P HA 0.402 nan 4.420 nan 0.000 0.284 198 P C -1.180 175.764 177.300 -0.593 0.000 1.253 198 P CA -0.185 62.671 63.100 -0.407 0.000 0.800 198 P CB 1.758 33.152 31.700 -0.510 0.000 0.961 199 V N 4.502 124.069 119.914 -0.578 0.000 2.407 199 V HA 0.261 4.381 4.120 -0.001 0.000 0.291 199 V C -0.435 175.351 176.094 -0.512 0.000 1.018 199 V CA -0.502 61.473 62.300 -0.543 0.000 0.842 199 V CB 0.428 31.920 31.823 -0.553 0.000 0.996 199 V HN 0.387 nan 8.190 nan 0.000 0.426 200 Y N 1.509 121.726 120.300 -0.139 0.000 2.376 200 Y HA 0.437 4.986 4.550 -0.001 0.000 0.325 200 Y C 1.308 177.126 175.900 -0.135 0.000 1.199 200 Y CA -0.874 57.160 58.100 -0.109 0.000 1.206 200 Y CB 1.374 39.795 38.460 -0.066 0.000 1.229 200 Y HN 0.732 nan 8.280 nan 0.000 0.480 201 S N 0.888 116.618 115.700 0.050 0.000 3.711 201 S HA -0.166 4.304 4.470 -0.001 0.000 0.374 201 S C -0.458 174.110 174.600 -0.054 0.000 0.969 201 S CA 0.002 58.144 58.200 -0.098 0.000 1.198 201 S CB -1.890 61.160 63.200 -0.251 0.000 0.903 201 S HN 0.495 nan 8.310 nan 0.000 0.493 202 L N 0.653 121.846 121.223 -0.049 0.000 2.375 202 L HA 0.342 4.681 4.340 -0.001 0.000 0.271 202 L C 0.844 177.837 176.870 0.205 0.000 1.107 202 L CA -0.420 54.347 54.840 -0.121 0.000 0.806 202 L CB 0.586 42.363 42.059 -0.471 0.000 1.146 202 L HN 0.180 nan 8.230 nan 0.000 0.447 203 K N 1.252 121.867 120.400 0.357 0.000 2.339 203 K HA 0.111 4.430 4.320 -0.001 0.000 0.286 203 K C 0.871 177.609 176.600 0.229 0.000 1.050 203 K CA -0.423 56.045 56.287 0.302 0.000 0.956 203 K CB 1.640 34.289 32.500 0.249 0.000 0.990 203 K HN 0.354 nan 8.250 nan 0.000 0.475 204 V N 2.153 122.133 119.914 0.109 0.000 2.469 204 V HA -0.249 3.871 4.120 -0.001 0.000 0.251 204 V C 1.608 177.746 176.094 0.074 0.000 1.064 204 V CA 1.974 64.328 62.300 0.089 0.000 1.066 204 V CB -0.425 31.425 31.823 0.046 0.000 0.667 204 V HN 0.825 nan 8.190 nan 0.000 0.461 205 D N -0.437 119.989 120.400 0.043 0.000 2.350 205 D HA -0.062 4.577 4.640 -0.001 0.000 0.216 205 D C 0.846 177.141 176.300 -0.008 0.000 0.968 205 D CA 0.699 54.705 54.000 0.011 0.000 0.894 205 D CB 0.139 40.932 40.800 -0.011 0.000 0.909 205 D HN 0.344 nan 8.370 nan 0.000 0.520 206 K N 0.250 120.651 120.400 0.003 0.000 2.295 206 K HA 0.345 4.665 4.320 -0.001 0.000 0.239 206 K C -0.423 176.082 176.600 -0.159 0.000 0.991 206 K CA -0.711 55.486 56.287 -0.149 0.000 0.845 206 K CB 1.596 33.879 32.500 -0.362 0.000 1.197 206 K HN -0.001 nan 8.250 nan 0.000 0.441 207 E N 1.395 121.442 120.200 -0.254 0.000 2.156 207 E HA 0.258 4.608 4.350 -0.001 0.000 0.279 207 E C -1.220 175.219 176.600 -0.269 0.000 0.965 207 E CA -0.425 55.893 56.400 -0.137 0.000 0.789 207 E CB 0.647 30.298 29.700 -0.080 0.000 1.098 207 E HN 0.335 nan 8.360 nan 0.000 0.397 208 Y N 1.883 122.165 120.300 -0.030 0.000 2.496 208 Y HA 0.350 4.899 4.550 -0.001 0.000 0.331 208 Y C 0.158 176.062 175.900 0.006 0.000 1.140 208 Y CA -0.745 57.338 58.100 -0.028 0.000 1.166 208 Y CB 1.740 40.163 38.460 -0.061 0.000 1.249 208 Y HN 0.461 nan 8.280 nan 0.000 0.479 209 E N 1.059 121.355 120.200 0.160 0.000 2.187 209 E HA 0.604 4.954 4.350 -0.001 0.000 0.268 209 E C -1.524 175.163 176.600 0.145 0.000 0.896 209 E CA -0.714 55.709 56.400 0.038 0.000 0.766 209 E CB 2.387 32.075 29.700 -0.021 0.000 1.142 209 E HN 0.266 nan 8.360 nan 0.000 0.408 210 V N 3.053 122.986 119.914 0.031 0.000 2.769 210 V HA 0.618 4.737 4.120 -0.001 0.000 0.312 210 V C -0.710 175.361 176.094 -0.037 0.000 1.061 210 V CA -0.846 61.495 62.300 0.069 0.000 0.931 210 V CB 1.930 33.747 31.823 -0.010 0.000 1.010 210 V HN 0.718 nan 8.190 nan 0.000 0.433 211 R N 2.256 122.694 120.500 -0.105 0.000 2.566 211 R HA 0.840 5.179 4.340 -0.001 0.000 0.271 211 R C -2.220 173.963 176.300 -0.195 0.000 1.071 211 R CA -0.730 55.211 56.100 -0.264 0.000 0.915 211 R CB 1.845 31.733 30.300 -0.686 0.000 1.228 211 R HN 0.325 nan 8.270 nan 0.000 0.449 212 V N 2.953 122.794 119.914 -0.120 0.000 2.540 212 V HA 0.628 4.748 4.120 -0.001 0.000 0.302 212 V C -0.213 175.891 176.094 0.017 0.000 1.035 212 V CA -0.824 61.381 62.300 -0.158 0.000 0.873 212 V CB 1.653 33.077 31.823 -0.666 0.000 0.992 212 V HN 0.867 nan 8.190 nan 0.000 0.428 213 R N 2.067 122.590 120.500 0.038 0.000 2.711 213 R HA 0.762 5.102 4.340 -0.001 0.000 0.284 213 R C -0.701 175.612 176.300 0.021 0.000 0.968 213 R CA -0.470 55.561 56.100 -0.116 0.000 0.924 213 R CB 1.852 31.774 30.300 -0.629 0.000 1.162 213 R HN 0.509 nan 8.270 nan 0.000 0.465 214 S N 0.870 116.578 115.700 0.013 0.000 2.616 214 S HA 0.383 4.853 4.470 -0.001 0.000 0.277 214 S C -0.745 173.815 174.600 -0.067 0.000 1.234 214 S CA -0.724 57.453 58.200 -0.039 0.000 1.028 214 S CB 1.044 64.225 63.200 -0.031 0.000 0.988 214 S HN 0.581 nan 8.310 nan 0.000 0.522 215 K N 1.773 122.041 120.400 -0.220 0.000 2.542 215 K HA 0.248 4.568 4.320 -0.001 0.000 0.259 215 K C -1.303 175.124 176.600 -0.288 0.000 0.932 215 K CA -0.628 55.460 56.287 -0.332 0.000 0.820 215 K CB 1.473 33.599 32.500 -0.622 0.000 1.345 215 K HN 0.638 nan 8.250 nan 0.000 0.432 216 Q N 2.197 121.850 119.800 -0.245 0.000 2.313 216 Q HA 0.170 4.509 4.340 -0.001 0.000 0.266 216 Q C -0.360 175.539 176.000 -0.169 0.000 0.989 216 Q CA 0.006 55.706 55.803 -0.171 0.000 0.890 216 Q CB 0.726 29.387 28.738 -0.128 0.000 1.200 216 Q HN 0.713 nan 8.270 nan 0.000 0.396 217 R N 3.857 124.282 120.500 -0.126 0.000 2.538 217 R HA 0.054 4.394 4.340 -0.001 0.000 0.282 217 R C 0.077 176.325 176.300 -0.087 0.000 1.009 217 R CA 1.152 57.193 56.100 -0.098 0.000 1.063 217 R CB -1.037 29.225 30.300 -0.063 0.000 0.945 217 R HN 1.173 nan 8.270 nan 0.000 0.414 218 N N -0.376 118.274 118.700 -0.084 0.000 3.699 218 N HA -0.192 4.547 4.740 -0.001 0.000 0.253 218 N C -0.517 174.937 175.510 -0.094 0.000 0.905 218 N CA 0.439 53.447 53.050 -0.071 0.000 1.036 218 N CB -1.037 37.417 38.487 -0.055 0.000 1.163 218 N HN 0.751 nan 8.380 nan 0.000 0.505 219 S N 0.074 115.728 115.700 -0.077 0.000 2.506 219 S HA 0.432 4.901 4.470 -0.001 0.000 0.291 219 S C 0.076 174.612 174.600 -0.107 0.000 1.230 219 S CA 0.567 58.717 58.200 -0.083 0.000 1.107 219 S CB -0.513 62.653 63.200 -0.057 0.000 0.942 219 S HN 0.622 nan 8.310 nan 0.000 0.502 220 G N 4.132 112.836 108.800 -0.162 0.000 2.746 220 G HA2 0.337 4.296 3.960 -0.001 0.000 0.297 220 G HA3 0.337 4.296 3.960 -0.001 0.000 0.297 220 G C -1.040 173.707 174.900 -0.255 0.000 1.426 220 G CA -0.672 44.311 45.100 -0.195 0.000 0.989 220 G HN 0.575 nan 8.290 nan 0.000 0.520 221 N N -0.448 118.136 118.700 -0.194 0.000 2.463 221 N HA 0.410 5.150 4.740 -0.001 0.000 0.270 221 N C -0.897 174.478 175.510 -0.224 0.000 1.205 221 N CA -0.167 52.785 53.050 -0.164 0.000 0.974 221 N CB 1.092 39.526 38.487 -0.089 0.000 1.197 221 N HN 0.356 nan 8.380 nan 0.000 0.504 222 Y N -0.817 119.403 120.300 -0.133 0.000 2.374 222 Y HA 0.441 4.990 4.550 -0.001 0.000 0.322 222 Y C 1.195 176.976 175.900 -0.198 0.000 1.275 222 Y CA -0.108 57.882 58.100 -0.184 0.000 1.307 222 Y CB 1.093 39.412 38.460 -0.236 0.000 1.282 222 Y HN 0.490 nan 8.280 nan 0.000 0.509 223 G N 0.002 108.785 108.800 -0.028 0.000 2.887 223 G HA2 0.334 4.294 3.960 -0.001 0.000 0.277 223 G HA3 0.334 4.294 3.960 -0.001 0.000 0.277 223 G C -0.819 173.956 174.900 -0.209 0.000 1.346 223 G CA -0.796 44.244 45.100 -0.100 0.000 1.058 223 G HN 0.428 nan 8.290 nan 0.000 0.535 224 E N -0.775 119.325 120.200 -0.166 0.000 2.422 224 E HA 0.122 4.471 4.350 -0.001 0.000 0.260 224 E C -0.633 175.829 176.600 -0.231 0.000 1.108 224 E CA 0.190 56.478 56.400 -0.188 0.000 0.943 224 E CB 0.646 30.298 29.700 -0.080 0.000 0.961 224 E HN 0.142 nan 8.360 nan 0.000 0.443 225 F N 0.480 120.357 119.950 -0.121 0.000 2.380 225 F HA 0.020 4.546 4.527 -0.001 0.000 0.325 225 F C 1.513 177.238 175.800 -0.124 0.000 1.136 225 F CA -0.289 57.613 58.000 -0.162 0.000 1.171 225 F CB 0.583 39.440 39.000 -0.238 0.000 1.230 225 F HN 0.260 nan 8.300 nan 0.000 0.554 226 S N 0.788 116.564 115.700 0.127 0.000 2.641 226 S HA 0.234 4.704 4.470 -0.001 0.000 0.261 226 S C -0.302 174.305 174.600 0.012 0.000 1.257 226 S CA -1.039 57.179 58.200 0.030 0.000 0.983 226 S CB 0.297 63.482 63.200 -0.026 0.000 0.990 226 S HN 0.540 nan 8.310 nan 0.000 0.572 227 E N 0.433 120.635 120.200 0.004 0.000 2.384 227 E HA 0.180 4.529 4.350 -0.001 0.000 0.266 227 E C -0.392 176.178 176.600 -0.050 0.000 1.012 227 E CA -0.281 56.118 56.400 -0.002 0.000 0.901 227 E CB 0.627 30.340 29.700 0.022 0.000 0.967 227 E HN 0.399 nan 8.360 nan 0.000 0.435 228 V N 4.213 124.072 119.914 -0.092 0.000 2.673 228 V HA -0.040 4.080 4.120 -0.001 0.000 0.303 228 V C 0.511 176.432 176.094 -0.288 0.000 1.046 228 V CA 0.264 62.434 62.300 -0.217 0.000 1.126 228 V CB 0.500 32.157 31.823 -0.277 0.000 0.934 228 V HN 0.498 nan 8.190 nan 0.000 0.487 229 L N 5.958 127.012 121.223 -0.281 0.000 2.307 229 L HA 0.521 4.861 4.340 -0.001 0.000 0.284 229 L C -1.204 175.478 176.870 -0.314 0.000 1.023 229 L CA -0.517 54.225 54.840 -0.164 0.000 0.810 229 L CB 1.514 43.572 42.059 -0.001 0.000 1.231 229 L HN 0.573 nan 8.230 nan 0.000 0.423 230 Y N 3.493 123.846 120.300 0.089 0.000 2.323 230 Y HA 0.410 4.959 4.550 -0.001 0.000 0.331 230 Y C 0.183 176.085 175.900 0.003 0.000 1.092 230 Y CA -0.522 57.609 58.100 0.052 0.000 1.150 230 Y CB 1.898 40.396 38.460 0.063 0.000 1.200 230 Y HN 0.221 nan 8.280 nan 0.000 0.472 231 V N 2.926 122.856 119.914 0.027 0.000 2.376 231 V HA 0.369 4.489 4.120 -0.001 0.000 0.287 231 V C -0.347 175.700 176.094 -0.078 0.000 1.015 231 V CA -0.890 61.233 62.300 -0.294 0.000 0.834 231 V CB 1.357 32.784 31.823 -0.660 0.000 1.001 231 V HN 0.837 nan 8.190 nan 0.000 0.428 232 T N 4.045 118.621 114.554 0.036 0.000 2.772 232 T HA 0.691 5.041 4.350 -0.001 0.000 0.288 232 T C -0.379 174.406 174.700 0.142 0.000 0.994 232 T CA -0.624 61.536 62.100 0.100 0.000 0.951 232 T CB 1.079 70.025 68.868 0.129 0.000 0.933 232 T HN 0.141 nan 8.240 nan 0.000 0.447 233 L N 0.000 121.286 121.223 0.106 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 233 L CA 0.000 54.926 54.840 0.143 0.000 0.813 233 L CB 0.000 42.124 42.059 0.109 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502