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 1jqe_1_A DATA FIRST_RESID 13 DATA SEQUENCE GKYVESFRRF LNHSTEHQCM QEFMDKKLPG IIGRIGDTKS EIKILSIGGG DATA SEQUENCE AGEIDLQILS KVQAQYPGVC INNEVVEPSA EQIAKYKELV AKISNLENVK DATA SEQUENCE FAWHKETSSE YQSRMLEKKE LQKWDFIHMI QMLYYVKDIP ATLKFFHSLL DATA SEQUENCE GTNAKMLIIV VSGSSGWDKL WKKYGSRFPQ DDLCQYITSD DLTQMLDNLG DATA SEQUENCE LKYECYDLLS TMDISDCFID GNENGDLLWD FLTETCNFNA TAPPDLRAEL DATA SEQUENCE GKDLQEPEFS AKKEGKVLFN NTLSFIVIEA 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 13 G C 0.000 174.886 174.900 -0.024 0.000 0.946 13 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 14 K N 0.669 121.021 120.400 -0.079 0.000 2.228 14 K HA 0.233 4.552 4.320 -0.002 0.000 0.202 14 K C 1.771 178.463 176.600 0.154 0.000 1.051 14 K CA 0.428 56.723 56.287 0.013 0.000 0.960 14 K CB -0.364 32.125 32.500 -0.018 0.000 0.743 14 K HN 0.588 nan 8.250 nan 0.000 0.458 15 Y N 0.620 120.945 120.300 0.041 0.000 2.097 15 Y HA -0.267 4.282 4.550 -0.002 0.000 0.282 15 Y C 2.404 178.370 175.900 0.110 0.000 1.152 15 Y CA 0.663 58.786 58.100 0.038 0.000 1.136 15 Y CB -0.182 38.241 38.460 -0.061 0.000 0.975 15 Y HN -0.234 nan 8.280 nan 0.000 0.498 16 V N 0.165 120.234 119.914 0.258 0.000 2.358 16 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 16 V C 2.569 178.814 176.094 0.252 0.000 1.047 16 V CA 2.316 64.759 62.300 0.239 0.000 1.035 16 V CB -1.286 30.632 31.823 0.158 0.000 0.658 16 V HN 0.578 nan 8.190 nan 0.000 0.452 17 E N -0.553 119.757 120.200 0.183 0.000 2.110 17 E HA -0.268 4.081 4.350 -0.002 0.000 0.193 17 E C 2.397 179.103 176.600 0.176 0.000 0.988 17 E CA 1.637 58.123 56.400 0.145 0.000 0.804 17 E CB -0.869 28.889 29.700 0.098 0.000 0.745 17 E HN 0.566 nan 8.360 nan 0.000 0.458 18 S N -1.135 114.716 115.700 0.251 0.000 2.368 18 S HA -0.071 4.398 4.470 -0.002 0.000 0.225 18 S C 1.827 176.642 174.600 0.359 0.000 1.030 18 S CA 1.364 59.756 58.200 0.319 0.000 0.999 18 S CB -0.491 62.973 63.200 0.439 0.000 0.844 18 S HN 0.590 nan 8.310 nan 0.000 0.459 19 F N 2.718 122.843 119.950 0.292 0.000 2.186 19 F HA 0.091 4.617 4.527 -0.001 0.000 0.299 19 F C 2.255 178.156 175.800 0.168 0.000 1.090 19 F CA 1.589 59.768 58.000 0.299 0.000 1.307 19 F CB -0.520 38.643 39.000 0.272 0.000 1.019 19 F HN 0.153 nan 8.300 nan 0.000 0.489 20 R N 0.873 121.402 120.500 0.048 0.000 2.096 20 R HA -0.140 4.199 4.340 -0.002 0.000 0.235 20 R C 2.441 178.658 176.300 -0.138 0.000 1.127 20 R CA 1.779 57.819 56.100 -0.099 0.000 0.968 20 R CB -0.732 29.579 30.300 0.019 0.000 0.861 20 R HN 0.342 nan 8.270 nan 0.000 0.440 21 R N -0.903 119.568 120.500 -0.048 0.000 2.096 21 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 21 R C 2.070 178.329 176.300 -0.069 0.000 1.127 21 R CA 1.654 57.749 56.100 -0.008 0.000 0.968 21 R CB -0.508 29.787 30.300 -0.009 0.000 0.861 21 R HN 0.344 nan 8.270 nan 0.000 0.440 22 F N 1.280 120.957 119.950 -0.455 0.000 2.102 22 F HA -0.159 4.367 4.527 -0.002 0.000 0.298 22 F C 1.687 177.227 175.800 -0.434 0.000 1.105 22 F CA 1.486 59.102 58.000 -0.640 0.000 1.239 22 F CB -0.406 37.875 39.000 -1.199 0.000 0.991 22 F HN -0.026 nan 8.300 nan 0.000 0.474 23 L N 0.503 121.251 121.223 -0.792 0.000 2.042 23 L HA -0.285 4.054 4.340 -0.002 0.000 0.210 23 L C 2.081 178.602 176.870 -0.583 0.000 1.076 23 L CA 2.075 56.406 54.840 -0.849 0.000 0.749 23 L CB -1.057 40.524 42.059 -0.797 0.000 0.893 23 L HN 0.260 nan 8.230 nan 0.000 0.432 24 N N -1.180 117.277 118.700 -0.406 0.000 2.443 24 N HA -0.153 4.586 4.740 -0.002 0.000 0.184 24 N C 0.440 175.596 175.510 -0.590 0.000 1.037 24 N CA 0.594 53.407 53.050 -0.395 0.000 0.896 24 N CB 0.029 38.338 38.487 -0.296 0.000 0.959 24 N HN 0.445 nan 8.380 nan 0.000 0.442 25 H N -1.080 117.776 119.070 -0.357 0.000 2.492 25 H HA 0.283 4.838 4.556 -0.002 0.000 0.264 25 H C -0.533 174.586 175.328 -0.348 0.000 1.150 25 H CA -0.485 55.392 56.048 -0.285 0.000 0.962 25 H CB 0.426 30.058 29.762 -0.217 0.000 1.766 25 H HN 0.039 nan 8.280 nan 0.000 0.589 26 S N -1.402 114.057 115.700 -0.402 0.000 2.625 26 S HA 0.259 4.728 4.470 -0.002 0.000 0.271 26 S C 0.635 175.070 174.600 -0.276 0.000 1.161 26 S CA -0.359 57.608 58.200 -0.389 0.000 0.820 26 S CB 1.630 64.332 63.200 -0.830 0.000 1.137 26 S HN 0.147 nan 8.310 nan 0.000 0.470 27 T N -2.410 112.063 114.554 -0.135 0.000 3.223 27 T HA 0.293 4.642 4.350 -0.002 0.000 0.259 27 T C 0.954 175.661 174.700 0.011 0.000 1.015 27 T CA 0.322 62.391 62.100 -0.053 0.000 0.908 27 T CB -0.200 68.669 68.868 0.001 0.000 1.054 27 T HN 0.733 nan 8.240 nan 0.000 0.567 28 E N 1.699 121.875 120.200 -0.039 0.000 2.033 28 E HA -0.269 4.080 4.350 -0.002 0.000 0.199 28 E C 1.785 178.526 176.600 0.235 0.000 1.011 28 E CA 1.737 58.206 56.400 0.115 0.000 0.815 28 E CB -0.330 29.438 29.700 0.112 0.000 0.755 28 E HN 0.825 nan 8.360 nan 0.000 0.451 29 H N -0.727 118.364 119.070 0.036 0.000 2.457 29 H HA -0.087 4.468 4.556 -0.002 0.000 0.294 29 H C 2.267 177.634 175.328 0.066 0.000 1.064 29 H CA 0.900 56.986 56.048 0.063 0.000 1.330 29 H CB 0.178 29.951 29.762 0.019 0.000 1.395 29 H HN 0.329 nan 8.280 nan 0.000 0.541 30 Q N 0.423 120.319 119.800 0.160 0.000 2.079 30 Q HA -0.163 4.176 4.340 -0.002 0.000 0.200 30 Q C 2.601 178.675 176.000 0.123 0.000 0.974 30 Q CA 1.336 57.199 55.803 0.100 0.000 0.840 30 Q CB -0.202 28.567 28.738 0.052 0.000 0.898 30 Q HN 0.447 nan 8.270 nan 0.000 0.430 31 C N 0.381 119.780 119.300 0.164 0.000 2.432 31 C HA -0.125 4.334 4.460 -0.002 0.000 0.277 31 C C 2.647 177.806 174.990 0.283 0.000 1.249 31 C CA 1.036 60.182 59.018 0.215 0.000 1.725 31 C CB -0.908 26.990 27.740 0.264 0.000 2.028 31 C HN 0.651 nan 8.230 nan 0.000 0.477 32 M N 0.109 119.915 119.600 0.344 0.000 2.108 32 M HA -0.186 4.293 4.480 -0.002 0.000 0.261 32 M C 2.303 178.745 176.300 0.237 0.000 1.066 32 M CA 2.224 57.760 55.300 0.394 0.000 1.107 32 M CB -0.644 32.148 32.600 0.320 0.000 1.356 32 M HN 0.471 nan 8.290 nan 0.000 0.406 33 Q N 0.873 120.759 119.800 0.145 0.000 2.135 33 Q HA -0.217 4.122 4.340 -0.002 0.000 0.204 33 Q C 1.730 177.757 176.000 0.045 0.000 0.981 33 Q CA 1.919 57.766 55.803 0.073 0.000 0.856 33 Q CB -0.197 28.570 28.738 0.050 0.000 0.902 33 Q HN 0.538 nan 8.270 nan 0.000 0.425 34 E N -1.258 118.975 120.200 0.055 0.000 2.077 34 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 34 E C 1.669 178.234 176.600 -0.057 0.000 0.989 34 E CA 1.120 57.523 56.400 0.004 0.000 0.800 34 E CB -0.276 29.440 29.700 0.027 0.000 0.746 34 E HN 0.487 nan 8.360 nan 0.000 0.452 35 F N 0.722 120.541 119.950 -0.218 0.000 2.113 35 F HA -0.202 4.323 4.527 -0.002 0.000 0.297 35 F C 2.128 177.773 175.800 -0.259 0.000 1.103 35 F CA 1.260 59.014 58.000 -0.410 0.000 1.248 35 F CB -0.053 38.412 39.000 -0.893 0.000 0.999 35 F HN 0.058 nan 8.300 nan 0.000 0.475 36 M N 0.167 119.757 119.600 -0.017 0.000 2.213 36 M HA -0.184 4.295 4.480 -0.002 0.000 0.263 36 M C 1.667 177.871 176.300 -0.161 0.000 1.062 36 M CA 1.363 56.625 55.300 -0.062 0.000 1.105 36 M CB -1.349 31.273 32.600 0.037 0.000 1.385 36 M HN 0.138 nan 8.290 nan 0.000 0.417 37 D N 0.170 120.486 120.400 -0.139 0.000 2.137 37 D HA -0.060 4.579 4.640 -0.002 0.000 0.202 37 D C 2.062 178.249 176.300 -0.187 0.000 0.970 37 D CA 1.088 55.009 54.000 -0.132 0.000 0.837 37 D CB 0.062 40.810 40.800 -0.086 0.000 0.981 37 D HN 0.378 nan 8.370 nan 0.000 0.475 38 K N -0.076 120.171 120.400 -0.255 0.000 2.168 38 K HA 0.072 4.391 4.320 -0.002 0.000 0.201 38 K C 1.769 178.128 176.600 -0.400 0.000 1.049 38 K CA 0.515 56.634 56.287 -0.280 0.000 0.974 38 K CB 0.514 32.868 32.500 -0.242 0.000 0.792 38 K HN -0.116 nan 8.250 nan 0.000 0.463 39 K N 0.488 120.476 120.400 -0.688 0.000 2.313 39 K HA 0.084 4.403 4.320 -0.002 0.000 0.197 39 K C 1.977 178.157 176.600 -0.700 0.000 1.061 39 K CA 0.172 55.943 56.287 -0.860 0.000 0.980 39 K CB -0.282 31.287 32.500 -1.551 0.000 0.888 39 K HN -0.025 nan 8.250 nan 0.000 0.502 40 L N 2.679 123.504 121.223 -0.664 0.000 2.013 40 L HA -0.119 4.220 4.340 -0.002 0.000 0.212 40 L C -1.109 175.625 176.870 -0.226 0.000 1.073 40 L CA 2.038 56.682 54.840 -0.327 0.000 0.753 40 L CB -1.334 40.613 42.059 -0.187 0.000 0.890 40 L HN 0.030 nan 8.230 nan 0.000 0.432 41 P HA -0.179 nan 4.420 nan 0.000 0.215 41 P C 1.586 178.807 177.300 -0.132 0.000 1.163 41 P CA 2.088 65.093 63.100 -0.159 0.000 0.894 41 P CB -0.437 31.172 31.700 -0.152 0.000 0.791 42 G N -0.784 107.931 108.800 -0.141 0.000 2.418 42 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 42 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 42 G C 1.526 176.396 174.900 -0.049 0.000 1.158 42 G CA 0.539 45.584 45.100 -0.091 0.000 0.771 42 G HN 0.239 nan 8.290 nan 0.000 0.545 43 I N 0.992 121.524 120.570 -0.063 0.000 2.286 43 I HA -0.129 4.040 4.170 -0.002 0.000 0.248 43 I C 2.092 178.227 176.117 0.029 0.000 1.115 43 I CA 0.971 62.286 61.300 0.026 0.000 1.392 43 I CB -0.089 37.952 38.000 0.069 0.000 1.065 43 I HN 0.294 nan 8.210 nan 0.000 0.418 44 I N -1.713 118.821 120.570 -0.060 0.000 3.904 44 I HA 0.319 4.488 4.170 -0.002 0.000 0.333 44 I C 1.860 178.006 176.117 0.048 0.000 1.361 44 I CA -0.013 61.245 61.300 -0.071 0.000 1.116 44 I CB -0.936 36.901 38.000 -0.273 0.000 1.028 44 I HN -0.085 nan 8.210 nan 0.000 0.398 45 G N 1.260 110.073 108.800 0.022 0.000 2.501 45 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.220 45 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.220 45 G C 1.660 176.629 174.900 0.116 0.000 1.114 45 G CA 0.406 45.516 45.100 0.016 0.000 0.757 45 G HN 0.493 nan 8.290 nan 0.000 0.559 46 R N -0.594 120.006 120.500 0.166 0.000 2.541 46 R HA 0.215 4.554 4.340 -0.002 0.000 0.332 46 R C 2.148 178.544 176.300 0.159 0.000 0.951 46 R CA 0.127 56.344 56.100 0.194 0.000 1.136 46 R CB 0.097 30.463 30.300 0.110 0.000 1.449 46 R HN 0.553 nan 8.270 nan 0.000 0.531 47 I N -2.431 118.216 120.570 0.129 0.000 2.567 47 I HA 0.014 4.183 4.170 -0.002 0.000 0.257 47 I C 1.450 177.481 176.117 -0.144 0.000 1.184 47 I CA 1.799 63.119 61.300 0.033 0.000 1.451 47 I CB -0.157 37.880 38.000 0.063 0.000 1.089 47 I HN -0.023 nan 8.210 nan 0.000 0.441 48 G N 0.286 108.828 108.800 -0.429 0.000 3.126 48 G HA2 0.057 4.016 3.960 -0.002 0.000 0.224 48 G HA3 0.057 4.016 3.960 -0.002 0.000 0.224 48 G C -0.120 174.533 174.900 -0.413 0.000 1.142 48 G CA -0.240 44.315 45.100 -0.908 0.000 0.759 48 G HN 0.276 nan 8.290 nan 0.000 0.550 49 D N 1.447 121.831 120.400 -0.027 0.000 2.533 49 D HA 0.254 4.893 4.640 -0.002 0.000 0.236 49 D C 1.604 177.909 176.300 0.008 0.000 1.137 49 D CA 1.682 55.736 54.000 0.090 0.000 0.867 49 D CB 0.589 41.454 40.800 0.108 0.000 1.170 49 D HN 0.348 nan 8.370 nan 0.000 0.474 50 T N -1.330 113.237 114.554 0.021 0.000 6.974 50 T HA -0.290 4.059 4.350 -0.002 0.000 0.287 50 T C 0.098 174.780 174.700 -0.029 0.000 2.146 50 T CA 1.200 63.299 62.100 -0.001 0.000 3.451 50 T CB -1.923 66.942 68.868 -0.003 0.000 1.630 50 T HN 0.529 nan 8.240 nan 0.000 1.173 51 K N 1.263 121.625 120.400 -0.063 0.000 2.164 51 K HA 0.668 4.986 4.320 -0.002 0.000 0.258 51 K C 1.090 177.643 176.600 -0.079 0.000 0.951 51 K CA -0.170 56.065 56.287 -0.087 0.000 0.844 51 K CB 1.693 34.114 32.500 -0.132 0.000 1.099 51 K HN 0.264 nan 8.250 nan 0.000 0.435 52 S N 0.662 116.324 115.700 -0.063 0.000 2.556 52 S HA 0.040 4.509 4.470 -0.002 0.000 0.216 52 S C 0.166 174.731 174.600 -0.060 0.000 0.970 52 S CA -0.215 57.957 58.200 -0.047 0.000 0.912 52 S CB -0.060 63.120 63.200 -0.033 0.000 0.790 52 S HN 0.678 nan 8.310 nan 0.000 0.504 53 E N 0.468 120.616 120.200 -0.086 0.000 2.321 53 E HA 0.476 4.825 4.350 -0.002 0.000 0.281 53 E C -1.793 174.737 176.600 -0.118 0.000 0.910 53 E CA -0.660 55.685 56.400 -0.091 0.000 0.770 53 E CB 1.496 31.143 29.700 -0.088 0.000 1.225 53 E HN 0.320 nan 8.360 nan 0.000 0.417 54 I N 4.231 124.734 120.570 -0.111 0.000 2.355 54 I HA 0.314 4.483 4.170 -0.002 0.000 0.288 54 I C -0.374 175.724 176.117 -0.031 0.000 0.999 54 I CA -0.718 60.518 61.300 -0.107 0.000 1.163 54 I CB 1.463 39.373 38.000 -0.151 0.000 1.316 54 I HN 0.253 nan 8.210 nan 0.000 0.454 55 K N 7.586 127.990 120.400 0.007 0.000 2.253 55 K HA 0.612 4.931 4.320 -0.002 0.000 0.277 55 K C -0.827 176.021 176.600 0.413 0.000 1.053 55 K CA -0.351 56.013 56.287 0.128 0.000 0.892 55 K CB 1.625 34.020 32.500 -0.176 0.000 1.102 55 K HN 0.494 nan 8.250 nan 0.000 0.469 56 I N 4.064 124.881 120.570 0.412 0.000 2.378 56 I HA 0.234 4.403 4.170 -0.002 0.000 0.291 56 I C -0.947 175.212 176.117 0.071 0.000 0.992 56 I CA -1.180 60.309 61.300 0.315 0.000 1.154 56 I CB 1.434 39.587 38.000 0.255 0.000 1.315 56 I HN 0.327 nan 8.210 nan 0.000 0.448 57 L N 6.258 127.307 121.223 -0.290 0.000 2.294 57 L HA 0.424 4.763 4.340 -0.002 0.000 0.283 57 L C -0.113 176.274 176.870 -0.804 0.000 1.015 57 L CA 0.150 54.485 54.840 -0.842 0.000 0.831 57 L CB 1.519 42.712 42.059 -1.443 0.000 1.217 57 L HN 0.553 nan 8.230 nan 0.000 0.420 58 S N 6.561 121.849 115.700 -0.687 0.000 2.420 58 S HA 0.585 5.054 4.470 -0.002 0.000 0.313 58 S C -0.410 173.903 174.600 -0.479 0.000 1.079 58 S CA -0.772 56.989 58.200 -0.732 0.000 1.104 58 S CB 0.055 63.138 63.200 -0.194 0.000 0.969 58 S HN 0.465 nan 8.310 nan 0.000 0.471 59 I N 4.456 124.725 120.570 -0.501 0.000 2.315 59 I HA 0.370 4.539 4.170 -0.002 0.000 0.291 59 I C 1.370 177.390 176.117 -0.162 0.000 1.006 59 I CA 0.049 61.116 61.300 -0.388 0.000 1.265 59 I CB 0.110 37.762 38.000 -0.580 0.000 1.387 59 I HN 0.993 nan 8.210 nan 0.000 0.475 60 G N 4.744 113.507 108.800 -0.061 0.000 2.246 60 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.273 60 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.273 60 G C 1.032 175.998 174.900 0.111 0.000 1.055 60 G CA 0.287 45.407 45.100 0.034 0.000 0.851 60 G HN 0.979 nan 8.290 nan 0.000 0.500 61 G N -0.386 108.519 108.800 0.175 0.000 2.535 61 G HA2 0.384 4.343 3.960 -0.002 0.000 0.218 61 G HA3 0.384 4.343 3.960 -0.002 0.000 0.218 61 G C 1.967 177.042 174.900 0.291 0.000 1.122 61 G CA 1.516 46.798 45.100 0.304 0.000 0.769 61 G HN 2.151 nan 8.290 nan 0.000 0.549 62 G N 0.175 109.137 108.800 0.269 0.000 2.622 62 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.307 62 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.307 62 G C 1.420 176.482 174.900 0.269 0.000 1.226 62 G CA 1.524 46.770 45.100 0.243 0.000 0.997 62 G HN 1.306 nan 8.290 nan 0.000 0.551 63 A N 0.211 123.136 122.820 0.176 0.000 2.238 63 A HA 0.518 4.837 4.320 -0.002 0.000 0.208 63 A C 2.755 180.201 177.584 -0.229 0.000 1.177 63 A CA 1.909 53.995 52.037 0.081 0.000 0.804 63 A CB -0.775 18.294 19.000 0.116 0.000 0.823 63 A HN 2.929 nan 8.150 nan 0.000 0.482 64 G N -0.671 107.828 108.800 -0.501 0.000 2.199 64 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.254 64 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.254 64 G C 0.677 175.322 174.900 -0.425 0.000 0.982 64 G CA 0.905 45.363 45.100 -1.070 0.000 0.632 64 G HN 0.520 nan 8.290 nan 0.000 0.529 65 E N 0.404 120.479 120.200 -0.208 0.000 2.049 65 E HA -0.089 4.260 4.350 -0.002 0.000 0.198 65 E C 2.541 179.042 176.600 -0.165 0.000 1.007 65 E CA 1.664 57.978 56.400 -0.143 0.000 0.809 65 E CB -0.171 29.471 29.700 -0.096 0.000 0.749 65 E HN 0.515 nan 8.360 nan 0.000 0.450 66 I N 1.415 121.848 120.570 -0.228 0.000 2.252 66 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 66 I C 1.456 177.530 176.117 -0.073 0.000 1.102 66 I CA 1.290 62.489 61.300 -0.167 0.000 1.385 66 I CB -1.160 36.740 38.000 -0.167 0.000 1.064 66 I HN 0.059 nan 8.210 nan 0.000 0.414 67 D N 1.114 121.495 120.400 -0.032 0.000 2.133 67 D HA -0.174 4.465 4.640 -0.002 0.000 0.195 67 D C 2.415 178.804 176.300 0.148 0.000 0.997 67 D CA 1.105 55.173 54.000 0.114 0.000 0.840 67 D CB -0.304 40.660 40.800 0.273 0.000 0.947 67 D HN 0.269 nan 8.370 nan 0.000 0.452 68 L N 0.259 121.544 121.223 0.102 0.000 2.141 68 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 68 L C 2.311 179.234 176.870 0.087 0.000 1.094 68 L CA 0.803 55.731 54.840 0.146 0.000 0.763 68 L CB -0.320 41.804 42.059 0.108 0.000 0.908 68 L HN 0.041 nan 8.230 nan 0.000 0.437 69 Q N -0.049 119.771 119.800 0.034 0.000 2.123 69 Q HA -0.059 4.280 4.340 -0.002 0.000 0.199 69 Q C 2.302 178.314 176.000 0.020 0.000 0.966 69 Q CA 1.272 57.085 55.803 0.017 0.000 0.845 69 Q CB -0.014 28.721 28.738 -0.005 0.000 0.907 69 Q HN 0.556 nan 8.270 nan 0.000 0.439 70 I N 0.394 120.981 120.570 0.028 0.000 2.202 70 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 70 I C 2.190 178.325 176.117 0.030 0.000 1.091 70 I CA 0.873 62.187 61.300 0.024 0.000 1.368 70 I CB -0.254 37.775 38.000 0.049 0.000 1.058 70 I HN 0.132 nan 8.210 nan 0.000 0.410 71 L N 0.429 121.702 121.223 0.083 0.000 2.083 71 L HA -0.223 4.116 4.340 -0.002 0.000 0.209 71 L C 2.842 179.743 176.870 0.051 0.000 1.083 71 L CA 1.715 56.601 54.840 0.078 0.000 0.752 71 L CB -0.681 41.452 42.059 0.123 0.000 0.899 71 L HN 0.382 nan 8.230 nan 0.000 0.433 72 S N -0.423 115.307 115.700 0.051 0.000 2.368 72 S HA -0.174 4.295 4.470 -0.002 0.000 0.225 72 S C 2.007 176.610 174.600 0.005 0.000 1.030 72 S CA 0.768 58.988 58.200 0.033 0.000 0.999 72 S CB -0.215 63.002 63.200 0.028 0.000 0.844 72 S HN 0.277 nan 8.310 nan 0.000 0.459 73 K N 1.192 121.582 120.400 -0.015 0.000 2.097 73 K HA 0.145 4.464 4.320 -0.002 0.000 0.205 73 K C 2.292 178.871 176.600 -0.036 0.000 1.050 73 K CA 1.052 57.312 56.287 -0.046 0.000 0.938 73 K CB -1.191 31.262 32.500 -0.078 0.000 0.718 73 K HN 0.418 nan 8.250 nan 0.000 0.442 74 V N 1.630 121.535 119.914 -0.015 0.000 2.358 74 V HA -0.198 3.921 4.120 -0.002 0.000 0.246 74 V C 2.548 178.704 176.094 0.103 0.000 1.047 74 V CA 1.502 63.832 62.300 0.050 0.000 1.035 74 V CB -0.448 31.389 31.823 0.023 0.000 0.658 74 V HN 0.347 nan 8.190 nan 0.000 0.452 75 Q N -0.447 119.387 119.800 0.056 0.000 2.124 75 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 75 Q C 2.385 178.403 176.000 0.030 0.000 0.977 75 Q CA 1.750 57.586 55.803 0.056 0.000 0.850 75 Q CB -0.283 28.479 28.738 0.040 0.000 0.901 75 Q HN 0.683 nan 8.270 nan 0.000 0.429 76 A N 0.349 123.166 122.820 -0.003 0.000 1.930 76 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 76 A C 1.915 179.443 177.584 -0.093 0.000 1.175 76 A CA 1.640 53.653 52.037 -0.040 0.000 0.627 76 A CB -0.412 18.560 19.000 -0.048 0.000 0.815 76 A HN 0.285 nan 8.150 nan 0.000 0.443 77 Q N -1.456 118.267 119.800 -0.129 0.000 2.187 77 Q HA -0.034 4.305 4.340 -0.002 0.000 0.199 77 Q C -0.450 175.190 176.000 -0.601 0.000 0.957 77 Q CA 1.215 56.810 55.803 -0.347 0.000 0.857 77 Q CB -0.194 28.330 28.738 -0.358 0.000 0.929 77 Q HN 0.683 nan 8.270 nan 0.000 0.453 78 Y N 1.329 121.608 120.300 -0.034 0.000 2.562 78 Y HA 0.384 4.933 4.550 -0.001 0.000 0.363 78 Y C -2.184 173.704 175.900 -0.020 0.000 0.991 78 Y CA -2.880 55.204 58.100 -0.026 0.000 1.121 78 Y CB 0.830 39.274 38.460 -0.026 0.000 1.159 78 Y HN 0.100 nan 8.280 nan 0.000 0.651 79 P HA 0.049 nan 4.420 nan 0.000 0.265 79 P C 1.036 178.366 177.300 0.050 0.000 1.193 79 P CA 1.479 64.601 63.100 0.036 0.000 0.765 79 P CB 1.430 33.132 31.700 0.003 0.000 0.823 80 G N 1.643 110.468 108.800 0.041 0.000 2.267 80 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.257 80 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.257 80 G C 0.050 174.971 174.900 0.035 0.000 0.998 80 G CA 0.081 45.201 45.100 0.034 0.000 0.620 80 G HN 0.559 nan 8.290 nan 0.000 0.529 81 V N 1.832 121.777 119.914 0.053 0.000 2.488 81 V HA 0.410 4.529 4.120 -0.002 0.000 0.277 81 V C 1.559 177.656 176.094 0.005 0.000 1.046 81 V CA -0.332 61.986 62.300 0.031 0.000 0.986 81 V CB 1.046 32.894 31.823 0.042 0.000 0.989 81 V HN 0.682 nan 8.190 nan 0.000 0.475 82 C N 7.610 126.901 119.300 -0.014 0.000 2.648 82 C HA 0.411 4.870 4.460 -0.002 0.000 0.419 82 C C 0.131 175.092 174.990 -0.048 0.000 1.352 82 C CA -0.390 58.611 59.018 -0.028 0.000 1.816 82 C CB -1.528 26.194 27.740 -0.029 0.000 2.598 82 C HN 0.744 nan 8.230 nan 0.000 0.598 83 I N 5.850 126.384 120.570 -0.061 0.000 2.406 83 I HA 0.293 4.462 4.170 -0.002 0.000 0.290 83 I C -0.346 175.702 176.117 -0.116 0.000 0.999 83 I CA -0.174 61.079 61.300 -0.079 0.000 1.124 83 I CB 1.392 39.345 38.000 -0.078 0.000 1.289 83 I HN 0.688 nan 8.210 nan 0.000 0.441 84 N N 4.974 123.629 118.700 -0.074 0.000 2.469 84 N HA 0.194 4.933 4.740 -0.002 0.000 0.253 84 N C -0.939 174.559 175.510 -0.020 0.000 0.970 84 N CA -0.386 52.625 53.050 -0.065 0.000 0.940 84 N CB 0.709 39.186 38.487 -0.017 0.000 1.128 84 N HN 0.508 nan 8.380 nan 0.000 0.503 85 N N 2.189 120.772 118.700 -0.195 0.000 2.546 85 N HA 0.176 4.915 4.740 -0.002 0.000 0.238 85 N C -1.313 174.077 175.510 -0.199 0.000 0.984 85 N CA -0.380 52.557 53.050 -0.188 0.000 0.935 85 N CB 0.594 38.837 38.487 -0.408 0.000 1.122 85 N HN 0.432 nan 8.380 nan 0.000 0.510 86 E N 1.719 121.869 120.200 -0.082 0.000 2.191 86 E HA 0.359 4.708 4.350 -0.002 0.000 0.278 86 E C -0.767 175.671 176.600 -0.270 0.000 0.972 86 E CA -0.910 55.409 56.400 -0.135 0.000 0.804 86 E CB 2.130 31.930 29.700 0.166 0.000 1.110 86 E HN 0.201 nan 8.360 nan 0.000 0.394 87 V N 3.004 122.734 119.914 -0.307 0.000 2.495 87 V HA 0.237 4.356 4.120 -0.002 0.000 0.298 87 V C -0.197 175.841 176.094 -0.094 0.000 1.031 87 V CA -0.869 61.296 62.300 -0.225 0.000 0.871 87 V CB 1.828 33.500 31.823 -0.251 0.000 0.988 87 V HN 0.411 nan 8.190 nan 0.000 0.432 88 V N 4.014 123.846 119.914 -0.137 0.000 2.294 88 V HA 0.552 4.671 4.120 -0.002 0.000 0.272 88 V C -0.331 175.765 176.094 0.003 0.000 1.027 88 V CA -0.260 61.993 62.300 -0.077 0.000 0.823 88 V CB 1.138 32.793 31.823 -0.280 0.000 1.030 88 V HN 0.968 nan 8.190 nan 0.000 0.457 89 E N 8.257 128.511 120.200 0.091 0.000 2.281 89 E HA 0.453 4.802 4.350 -0.002 0.000 0.266 89 E C -2.256 174.407 176.600 0.104 0.000 0.893 89 E CA -1.822 54.644 56.400 0.111 0.000 0.798 89 E CB 2.595 32.407 29.700 0.187 0.000 1.245 89 E HN 0.267 nan 8.360 nan 0.000 0.410 90 P HA -0.019 nan 4.420 nan 0.000 0.229 90 P C 0.184 177.517 177.300 0.055 0.000 1.160 90 P CA 0.163 63.303 63.100 0.066 0.000 0.777 90 P CB 0.483 32.213 31.700 0.051 0.000 0.814 91 S N -0.398 115.336 115.700 0.056 0.000 2.439 91 S HA 0.470 4.939 4.470 -0.002 0.000 0.282 91 S C 1.455 176.081 174.600 0.044 0.000 1.170 91 S CA -0.204 58.024 58.200 0.047 0.000 1.054 91 S CB 0.389 63.620 63.200 0.051 0.000 0.956 91 S HN 0.093 nan 8.310 nan 0.000 0.490 92 A N 4.349 127.185 122.820 0.026 0.000 1.933 92 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 92 A C 1.968 179.549 177.584 -0.004 0.000 1.175 92 A CA 1.758 53.797 52.037 0.005 0.000 0.628 92 A CB -0.779 18.221 19.000 -0.001 0.000 0.814 92 A HN 0.958 nan 8.150 nan 0.000 0.444 93 E N -0.702 119.506 120.200 0.013 0.000 2.077 93 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 93 E C 2.088 178.710 176.600 0.036 0.000 0.989 93 E CA 1.334 57.746 56.400 0.019 0.000 0.800 93 E CB -0.141 29.579 29.700 0.033 0.000 0.746 93 E HN 0.577 nan 8.360 nan 0.000 0.452 94 Q N 0.358 120.197 119.800 0.066 0.000 2.046 94 Q HA -0.134 4.205 4.340 -0.002 0.000 0.200 94 Q C 2.446 178.512 176.000 0.110 0.000 0.975 94 Q CA 1.229 57.100 55.803 0.113 0.000 0.836 94 Q CB -0.239 28.586 28.738 0.145 0.000 0.896 94 Q HN 0.475 nan 8.270 nan 0.000 0.428 95 I N 0.739 121.335 120.570 0.043 0.000 2.208 95 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 95 I C 2.367 178.332 176.117 -0.253 0.000 1.097 95 I CA 1.058 62.286 61.300 -0.120 0.000 1.363 95 I CB -0.420 37.484 38.000 -0.158 0.000 1.051 95 I HN 0.082 nan 8.210 nan 0.000 0.413 96 A N 0.859 123.588 122.820 -0.151 0.000 1.883 96 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 96 A C 2.321 179.839 177.584 -0.109 0.000 1.186 96 A CA 1.745 53.689 52.037 -0.154 0.000 0.624 96 A CB -0.461 18.488 19.000 -0.085 0.000 0.822 96 A HN 0.333 nan 8.150 nan 0.000 0.444 97 K N -1.811 118.572 120.400 -0.027 0.000 2.057 97 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 97 K C 1.995 178.621 176.600 0.043 0.000 1.049 97 K CA 1.598 57.892 56.287 0.011 0.000 0.931 97 K CB -0.383 32.147 32.500 0.048 0.000 0.714 97 K HN 0.677 nan 8.250 nan 0.000 0.440 98 Y N 2.052 122.302 120.300 -0.083 0.000 2.128 98 Y HA -0.297 4.252 4.550 -0.002 0.000 0.284 98 Y C 2.060 177.857 175.900 -0.171 0.000 1.154 98 Y CA 1.417 59.497 58.100 -0.034 0.000 1.149 98 Y CB 0.198 38.716 38.460 0.097 0.000 0.976 98 Y HN -0.022 nan 8.280 nan 0.000 0.505 99 K N 0.075 120.328 120.400 -0.245 0.000 2.097 99 K HA -0.204 4.115 4.320 -0.002 0.000 0.206 99 K C 1.809 178.306 176.600 -0.172 0.000 1.049 99 K CA 1.774 57.789 56.287 -0.453 0.000 0.933 99 K CB -0.176 31.899 32.500 -0.707 0.000 0.717 99 K HN 0.494 nan 8.250 nan 0.000 0.442 100 E N 0.777 120.912 120.200 -0.109 0.000 2.077 100 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 100 E C 1.969 178.555 176.600 -0.023 0.000 0.989 100 E CA 0.825 57.190 56.400 -0.058 0.000 0.800 100 E CB -0.047 29.628 29.700 -0.041 0.000 0.746 100 E HN 0.092 nan 8.360 nan 0.000 0.452 101 L N 0.604 121.827 121.223 0.000 0.000 1.994 101 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 101 L C 2.246 179.125 176.870 0.015 0.000 1.071 101 L CA 1.422 56.269 54.840 0.011 0.000 0.745 101 L CB -0.494 41.568 42.059 0.005 0.000 0.892 101 L HN -0.049 nan 8.230 nan 0.000 0.431 102 V N 0.372 120.296 119.914 0.017 0.000 2.324 102 V HA -0.335 3.784 4.120 -0.002 0.000 0.250 102 V C 2.766 178.860 176.094 0.000 0.000 1.060 102 V CA 1.712 63.990 62.300 -0.037 0.000 1.042 102 V CB -1.419 30.283 31.823 -0.201 0.000 0.650 102 V HN 0.631 nan 8.190 nan 0.000 0.450 103 A N -0.745 122.071 122.820 -0.007 0.000 2.125 103 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 103 A C 2.176 179.770 177.584 0.017 0.000 1.156 103 A CA 1.594 53.635 52.037 0.006 0.000 0.671 103 A CB -0.338 18.653 19.000 -0.015 0.000 0.794 103 A HN 0.610 nan 8.150 nan 0.000 0.459 104 K N -0.921 119.489 120.400 0.017 0.000 2.361 104 K HA 0.224 4.543 4.320 -0.002 0.000 0.194 104 K C -0.186 176.434 176.600 0.033 0.000 1.032 104 K CA -0.092 56.208 56.287 0.021 0.000 1.048 104 K CB 0.357 32.865 32.500 0.014 0.000 0.842 104 K HN 0.296 nan 8.250 nan 0.000 0.526 105 I N 1.145 121.743 120.570 0.047 0.000 2.499 105 I HA 0.009 4.177 4.170 -0.002 0.000 0.296 105 I C 1.167 177.329 176.117 0.075 0.000 0.992 105 I CA 0.257 61.596 61.300 0.065 0.000 1.297 105 I CB 1.547 39.601 38.000 0.090 0.000 1.410 105 I HN 0.014 nan 8.210 nan 0.000 0.507 106 S N 2.090 117.832 115.700 0.070 0.000 2.787 106 S HA 0.040 4.509 4.470 -0.002 0.000 0.255 106 S C 0.522 175.163 174.600 0.070 0.000 1.051 106 S CA -0.453 57.788 58.200 0.068 0.000 1.124 106 S CB -0.144 63.086 63.200 0.050 0.000 1.104 106 S HN 0.724 nan 8.310 nan 0.000 0.623 107 N N 2.033 120.777 118.700 0.073 0.000 2.320 107 N HA 0.223 4.962 4.740 -0.002 0.000 0.237 107 N C -0.069 175.490 175.510 0.083 0.000 1.129 107 N CA -0.259 52.831 53.050 0.066 0.000 0.854 107 N CB 0.036 38.553 38.487 0.051 0.000 1.083 107 N HN 0.450 nan 8.380 nan 0.000 0.504 108 L N 0.216 121.507 121.223 0.112 0.000 2.861 108 L HA 0.303 4.642 4.340 -0.002 0.000 0.290 108 L C 1.490 178.437 176.870 0.127 0.000 1.346 108 L CA -0.023 54.898 54.840 0.134 0.000 0.779 108 L CB 0.749 42.942 42.059 0.224 0.000 1.143 108 L HN 0.180 nan 8.230 nan 0.000 0.548 109 E N 0.021 120.274 120.200 0.089 0.000 2.150 109 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 109 E C 1.198 177.831 176.600 0.055 0.000 0.985 109 E CA 1.234 57.680 56.400 0.076 0.000 0.814 109 E CB -0.278 nan 29.700 nan 0.000 0.752 109 E HN 0.539 nan 8.360 nan 0.000 0.466 110 N N 0.181 118.904 118.700 0.038 0.000 2.362 110 N HA 0.119 4.858 4.740 -0.002 0.000 0.211 110 N C -0.620 174.879 175.510 -0.019 0.000 1.170 110 N CA 0.152 53.211 53.050 0.015 0.000 0.828 110 N CB 1.057 39.554 38.487 0.016 0.000 1.034 110 N HN 0.280 nan 8.380 nan 0.000 0.475 111 V N 0.794 120.691 119.914 -0.028 0.000 2.495 111 V HA 0.308 4.427 4.120 -0.002 0.000 0.298 111 V C 0.087 176.078 176.094 -0.173 0.000 1.031 111 V CA -0.866 61.337 62.300 -0.161 0.000 0.871 111 V CB 2.280 33.938 31.823 -0.275 0.000 0.988 111 V HN -0.060 nan 8.190 nan 0.000 0.432 112 K N 4.155 124.407 120.400 -0.246 0.000 2.274 112 K HA 0.639 4.958 4.320 -0.002 0.000 0.262 112 K C -1.392 175.011 176.600 -0.328 0.000 0.961 112 K CA -0.284 55.917 56.287 -0.143 0.000 0.833 112 K CB 1.703 34.161 32.500 -0.070 0.000 1.102 112 K HN 0.435 nan 8.250 nan 0.000 0.436 113 F N 1.220 121.063 119.950 -0.177 0.000 2.458 113 F HA 0.595 5.122 4.527 -0.001 0.000 0.330 113 F C 0.221 175.672 175.800 -0.581 0.000 1.082 113 F CA -0.687 57.004 58.000 -0.514 0.000 0.995 113 F CB 1.912 40.413 39.000 -0.832 0.000 1.170 113 F HN 0.471 nan 8.300 nan 0.000 0.478 114 A N 2.993 125.448 122.820 -0.608 0.000 2.408 114 A HA 0.593 4.912 4.320 -0.002 0.000 0.295 114 A C -1.893 175.241 177.584 -0.750 0.000 1.040 114 A CA -0.597 51.165 52.037 -0.458 0.000 0.707 114 A CB 1.009 19.885 19.000 -0.206 0.000 1.235 114 A HN 0.748 nan 8.150 nan 0.000 0.418 115 W N 2.718 123.785 121.300 -0.387 0.000 2.475 115 W HA 0.429 5.089 4.660 -0.001 0.000 0.317 115 W C -0.738 175.499 176.519 -0.470 0.000 1.046 115 W CA -0.263 56.852 57.345 -0.384 0.000 1.215 115 W CB 1.464 30.772 29.460 -0.252 0.000 1.335 115 W HN 0.647 nan 8.180 nan 0.000 0.471 116 H N 2.229 121.404 119.070 0.175 0.000 2.587 116 H HA 0.142 4.697 4.556 -0.001 0.000 0.325 116 H C -0.196 175.211 175.328 0.130 0.000 1.012 116 H CA -0.647 55.488 56.048 0.145 0.000 1.213 116 H CB 2.079 31.924 29.762 0.137 0.000 1.431 116 H HN 0.199 nan 8.280 nan 0.000 0.492 117 K N 4.435 124.959 120.400 0.206 0.000 2.171 117 K HA 0.095 4.414 4.320 -0.002 0.000 0.274 117 K C -0.346 176.338 176.600 0.139 0.000 1.110 117 K CA 0.001 56.374 56.287 0.144 0.000 0.952 117 K CB 0.155 32.715 32.500 0.100 0.000 1.309 117 K HN 0.859 nan 8.250 nan 0.000 0.414 118 E N 1.096 121.380 120.200 0.139 0.000 2.422 118 E HA 0.127 4.476 4.350 -0.002 0.000 0.280 118 E C -1.123 175.544 176.600 0.112 0.000 1.091 118 E CA -1.046 55.429 56.400 0.125 0.000 0.849 118 E CB 0.591 30.385 29.700 0.157 0.000 1.353 118 E HN 0.329 nan 8.360 nan 0.000 0.449 119 T N -1.429 113.186 114.554 0.101 0.000 2.847 119 T HA 0.243 4.592 4.350 -0.002 0.000 0.279 119 T C 1.324 176.107 174.700 0.138 0.000 0.984 119 T CA 0.013 62.169 62.100 0.093 0.000 0.988 119 T CB 1.272 70.185 68.868 0.075 0.000 1.040 119 T HN 0.670 nan 8.240 nan 0.000 0.528 120 S N 0.122 115.906 115.700 0.139 0.000 2.399 120 S HA -0.137 4.332 4.470 -0.002 0.000 0.231 120 S C 2.237 177.011 174.600 0.291 0.000 1.022 120 S CA 1.228 59.589 58.200 0.269 0.000 0.983 120 S CB -1.039 62.311 63.200 0.249 0.000 0.803 120 S HN 0.760 nan 8.310 nan 0.000 0.480 121 S N 1.707 117.494 115.700 0.145 0.000 2.368 121 S HA -0.118 4.351 4.470 -0.002 0.000 0.224 121 S C 1.892 176.495 174.600 0.005 0.000 1.029 121 S CA 1.248 59.472 58.200 0.040 0.000 0.988 121 S CB -0.515 62.695 63.200 0.018 0.000 0.838 121 S HN 0.727 nan 8.310 nan 0.000 0.462 122 E N -0.668 119.566 120.200 0.057 0.000 2.072 122 E HA -0.154 4.195 4.350 -0.002 0.000 0.191 122 E C 1.852 178.482 176.600 0.050 0.000 0.985 122 E CA 1.322 57.745 56.400 0.038 0.000 0.801 122 E CB -0.353 29.387 29.700 0.066 0.000 0.750 122 E HN 0.722 nan 8.360 nan 0.000 0.452 123 Y N 2.110 122.417 120.300 0.011 0.000 2.128 123 Y HA -0.297 4.252 4.550 -0.001 0.000 0.284 123 Y C 2.534 178.410 175.900 -0.040 0.000 1.154 123 Y CA 2.163 60.283 58.100 0.033 0.000 1.149 123 Y CB -0.181 38.363 38.460 0.141 0.000 0.976 123 Y HN -0.022 nan 8.280 nan 0.000 0.505 124 Q N -0.468 119.270 119.800 -0.105 0.000 2.030 124 Q HA -0.213 4.126 4.340 -0.002 0.000 0.204 124 Q C 2.382 178.033 176.000 -0.582 0.000 0.986 124 Q CA 2.412 57.789 55.803 -0.711 0.000 0.843 124 Q CB -0.287 27.903 28.738 -0.914 0.000 0.904 124 Q HN 0.497 nan 8.270 nan 0.000 0.420 125 S N 0.316 115.811 115.700 -0.341 0.000 2.365 125 S HA -0.188 4.281 4.470 -0.002 0.000 0.225 125 S C 1.837 176.316 174.600 -0.202 0.000 1.039 125 S CA 1.534 59.590 58.200 -0.240 0.000 1.033 125 S CB -0.253 62.860 63.200 -0.145 0.000 0.887 125 S HN 0.375 nan 8.310 nan 0.000 0.447 126 R N 0.360 120.744 120.500 -0.193 0.000 2.066 126 R HA 0.066 4.405 4.340 -0.002 0.000 0.232 126 R C 2.334 178.520 176.300 -0.190 0.000 1.131 126 R CA 1.206 57.205 56.100 -0.167 0.000 0.955 126 R CB -0.319 29.890 30.300 -0.151 0.000 0.851 126 R HN 0.332 nan 8.270 nan 0.000 0.432 127 M N 0.625 120.058 119.600 -0.278 0.000 2.202 127 M HA -0.129 4.350 4.480 -0.002 0.000 0.262 127 M C 1.904 178.153 176.300 -0.084 0.000 1.063 127 M CA 1.438 56.626 55.300 -0.186 0.000 1.097 127 M CB -0.626 31.888 32.600 -0.143 0.000 1.382 127 M HN 0.165 nan 8.290 nan 0.000 0.413 128 L N 0.157 121.307 121.223 -0.122 0.000 2.627 128 L HA -0.012 4.327 4.340 -0.002 0.000 0.233 128 L C 1.836 178.662 176.870 -0.073 0.000 1.144 128 L CA 0.263 55.053 54.840 -0.083 0.000 0.892 128 L CB -0.876 41.099 42.059 -0.140 0.000 1.039 128 L HN 0.357 nan 8.230 nan 0.000 0.442 129 E N 0.931 121.084 120.200 -0.078 0.000 2.437 129 E HA 0.211 4.560 4.350 -0.002 0.000 0.195 129 E C 0.366 176.939 176.600 -0.045 0.000 1.029 129 E CA 0.032 56.396 56.400 -0.060 0.000 0.948 129 E CB 0.077 nan 29.700 nan 0.000 1.082 129 E HN 0.453 nan 8.360 nan 0.000 0.456 130 K N -2.063 118.313 120.400 -0.039 0.000 2.263 130 K HA 0.704 5.023 4.320 -0.002 0.000 0.249 130 K C 1.408 177.996 176.600 -0.020 0.000 1.076 130 K CA 0.015 56.285 56.287 -0.028 0.000 0.884 130 K CB 1.529 34.011 32.500 -0.029 0.000 1.394 130 K HN -0.025 nan 8.250 nan 0.000 0.476 131 K N 0.556 120.946 120.400 -0.017 0.000 2.242 131 K HA 0.156 4.475 4.320 -0.002 0.000 0.200 131 K C 0.693 177.286 176.600 -0.012 0.000 1.050 131 K CA 1.566 57.845 56.287 -0.014 0.000 0.981 131 K CB -0.183 32.309 32.500 -0.014 0.000 0.795 131 K HN 0.626 nan 8.250 nan 0.000 0.477 132 E N -0.775 119.416 120.200 -0.015 0.000 2.222 132 E HA 0.704 5.053 4.350 -0.002 0.000 0.267 132 E C -0.345 176.248 176.600 -0.012 0.000 0.884 132 E CA -0.225 56.166 56.400 -0.016 0.000 0.764 132 E CB 0.705 30.390 29.700 -0.026 0.000 1.169 132 E HN 1.088 nan 8.360 nan 0.000 0.413 133 L N 1.784 123.003 121.223 -0.006 0.000 2.367 133 L HA 0.692 5.031 4.340 -0.002 0.000 0.275 133 L C 0.738 177.598 176.870 -0.016 0.000 1.129 133 L CA -0.426 54.418 54.840 0.007 0.000 0.839 133 L CB 0.434 42.492 42.059 -0.002 0.000 1.133 133 L HN 0.860 nan 8.230 nan 0.000 0.453 134 Q N 2.546 122.354 119.800 0.013 0.000 2.296 134 Q HA 0.309 4.648 4.340 -0.002 0.000 0.262 134 Q C -0.530 175.406 176.000 -0.105 0.000 0.981 134 Q CA -0.424 55.341 55.803 -0.063 0.000 0.905 134 Q CB 0.661 29.397 28.738 -0.004 0.000 1.186 134 Q HN 0.763 nan 8.270 nan 0.000 0.399 135 K N 3.333 123.577 120.400 -0.258 0.000 2.098 135 K HA 0.311 4.630 4.320 -0.002 0.000 0.261 135 K C -1.070 175.237 176.600 -0.489 0.000 0.987 135 K CA -0.084 56.078 56.287 -0.209 0.000 0.916 135 K CB 0.870 33.286 32.500 -0.141 0.000 1.039 135 K HN 0.526 nan 8.250 nan 0.000 0.455 136 W N 0.035 121.320 121.300 -0.025 0.000 2.962 136 W HA 0.299 4.959 4.660 -0.001 0.000 0.341 136 W C 0.750 177.270 176.519 0.002 0.000 1.155 136 W CA -0.623 56.718 57.345 -0.006 0.000 1.165 136 W CB 1.126 30.587 29.460 0.001 0.000 1.435 136 W HN 0.526 nan 8.180 nan 0.000 0.546 137 D N 0.418 120.970 120.400 0.254 0.000 2.327 137 D HA 0.065 4.704 4.640 -0.002 0.000 0.205 137 D C -0.526 175.966 176.300 0.319 0.000 0.989 137 D CA 0.951 55.063 54.000 0.187 0.000 0.873 137 D CB 0.768 41.618 40.800 0.084 0.000 0.955 137 D HN 0.034 nan 8.370 nan 0.000 0.515 138 F N 0.968 121.012 119.950 0.157 0.000 2.605 138 F HA 0.410 4.936 4.527 -0.002 0.000 0.320 138 F C -1.807 174.045 175.800 0.086 0.000 1.159 138 F CA -0.964 57.114 58.000 0.131 0.000 0.999 138 F CB 1.297 40.382 39.000 0.141 0.000 1.258 138 F HN -0.337 nan 8.300 nan 0.000 0.464 139 I N 5.808 126.076 120.570 -0.502 0.000 2.498 139 I HA 0.389 4.558 4.170 -0.002 0.000 0.290 139 I C -1.387 174.314 176.117 -0.692 0.000 1.032 139 I CA -0.770 60.207 61.300 -0.538 0.000 1.073 139 I CB 2.217 40.016 38.000 -0.335 0.000 1.251 139 I HN 0.702 nan 8.210 nan 0.000 0.426 140 H N 4.274 123.005 119.070 -0.564 0.000 2.768 140 H HA 0.760 5.315 4.556 -0.002 0.000 0.371 140 H C -1.372 173.763 175.328 -0.322 0.000 1.151 140 H CA -1.330 54.459 56.048 -0.432 0.000 1.165 140 H CB 1.629 31.209 29.762 -0.303 0.000 1.722 140 H HN 0.438 nan 8.280 nan 0.000 0.543 141 M N 3.889 123.419 119.600 -0.117 0.000 1.980 141 M HA 0.348 4.827 4.480 -0.002 0.000 0.282 141 M C -1.341 174.909 176.300 -0.083 0.000 0.878 141 M CA -0.184 55.023 55.300 -0.156 0.000 0.900 141 M CB 1.233 33.683 32.600 -0.251 0.000 1.577 141 M HN 0.509 nan 8.290 nan 0.000 0.396 142 I N 3.783 124.359 120.570 0.010 0.000 2.307 142 I HA 0.182 4.351 4.170 -0.002 0.000 0.289 142 I C 0.412 176.544 176.117 0.025 0.000 1.021 142 I CA -0.380 60.925 61.300 0.008 0.000 1.224 142 I CB 1.055 39.093 38.000 0.063 0.000 1.376 142 I HN 0.687 nan 8.210 nan 0.000 0.470 143 Q N 5.312 125.100 119.800 -0.020 0.000 2.453 143 Q HA -0.225 4.114 4.340 -0.002 0.000 0.294 143 Q C 0.323 176.372 176.000 0.081 0.000 1.295 143 Q CA 1.117 56.975 55.803 0.092 0.000 0.853 143 Q CB -0.914 27.954 28.738 0.216 0.000 1.193 143 Q HN 0.932 nan 8.270 nan 0.000 0.461 144 M N -4.972 114.560 119.600 -0.113 0.000 2.163 144 M HA 0.247 4.726 4.480 -0.002 0.000 0.356 144 M C 0.988 177.120 176.300 -0.281 0.000 0.863 144 M CA 0.547 55.822 55.300 -0.042 0.000 1.113 144 M CB -0.127 32.506 32.600 0.055 0.000 2.038 144 M HN 0.054 nan 8.290 nan 0.000 0.691 145 L N 0.136 121.067 121.223 -0.488 0.000 2.353 145 L HA -0.078 4.261 4.340 -0.002 0.000 0.220 145 L C 1.616 178.163 176.870 -0.539 0.000 1.133 145 L CA 1.339 55.906 54.840 -0.455 0.000 0.798 145 L CB -0.792 41.004 42.059 -0.439 0.000 0.922 145 L HN 0.374 nan 8.230 nan 0.000 0.445 146 Y N -1.927 117.995 120.300 -0.631 0.000 2.403 146 Y HA -0.223 4.327 4.550 -0.001 0.000 0.291 146 Y C 1.560 177.036 175.900 -0.706 0.000 1.143 146 Y CA 0.914 58.558 58.100 -0.760 0.000 1.257 146 Y CB -0.592 37.231 38.460 -1.062 0.000 0.984 146 Y HN 0.176 nan 8.280 nan 0.000 0.550 147 Y N -1.305 118.981 120.300 -0.024 0.000 2.468 147 Y HA 0.332 4.880 4.550 -0.002 0.000 0.268 147 Y C 0.256 176.120 175.900 -0.060 0.000 1.177 147 Y CA -0.736 57.325 58.100 -0.064 0.000 1.265 147 Y CB 0.108 38.525 38.460 -0.071 0.000 1.103 147 Y HN -0.252 nan 8.280 nan 0.000 0.522 148 V N 1.169 121.074 119.914 -0.015 0.000 2.481 148 V HA 0.113 4.232 4.120 -0.002 0.000 0.286 148 V C 1.036 177.114 176.094 -0.026 0.000 1.042 148 V CA -0.648 61.648 62.300 -0.005 0.000 0.928 148 V CB 1.856 33.665 31.823 -0.023 0.000 0.986 148 V HN 0.076 nan 8.190 nan 0.000 0.462 149 K N 2.924 123.318 120.400 -0.010 0.000 2.007 149 K HA -0.051 4.268 4.320 -0.002 0.000 0.206 149 K C 0.812 177.393 176.600 -0.031 0.000 1.047 149 K CA 1.432 57.705 56.287 -0.024 0.000 0.937 149 K CB 0.015 32.505 32.500 -0.016 0.000 0.718 149 K HN 0.669 nan 8.250 nan 0.000 0.438 150 D N 0.233 120.621 120.400 -0.019 0.000 2.477 150 D HA 0.154 4.793 4.640 -0.002 0.000 0.239 150 D C 0.868 177.164 176.300 -0.007 0.000 1.102 150 D CA -0.163 53.826 54.000 -0.018 0.000 0.901 150 D CB 0.214 41.004 40.800 -0.017 0.000 1.026 150 D HN 0.144 nan 8.370 nan 0.000 0.515 151 I N 3.306 123.861 120.570 -0.025 0.000 2.179 151 I HA -0.128 4.041 4.170 -0.002 0.000 0.242 151 I C -0.735 175.382 176.117 0.000 0.000 1.088 151 I CA 0.721 62.007 61.300 -0.025 0.000 1.357 151 I CB -0.902 37.057 38.000 -0.069 0.000 1.051 151 I HN 0.292 nan 8.210 nan 0.000 0.409 152 P HA -0.175 nan 4.420 nan 0.000 0.215 152 P C 1.469 178.788 177.300 0.030 0.000 1.153 152 P CA 1.831 64.933 63.100 0.003 0.000 0.853 152 P CB -0.008 31.688 31.700 -0.006 0.000 0.788 153 A N -1.192 121.645 122.820 0.028 0.000 1.930 153 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 153 A C 2.215 179.854 177.584 0.092 0.000 1.175 153 A CA 2.195 54.256 52.037 0.040 0.000 0.627 153 A CB -1.804 17.198 19.000 0.003 0.000 0.815 153 A HN 0.140 nan 8.150 nan 0.000 0.443 154 T N 0.538 115.159 114.554 0.111 0.000 2.737 154 T HA -0.068 4.281 4.350 -0.002 0.000 0.265 154 T C 1.820 176.714 174.700 0.323 0.000 1.038 154 T CA 1.456 63.700 62.100 0.240 0.000 1.144 154 T CB -0.377 68.630 68.868 0.231 0.000 0.866 154 T HN 0.373 nan 8.240 nan 0.000 0.434 155 L N 0.671 122.006 121.223 0.186 0.000 2.017 155 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 155 L C 2.704 179.679 176.870 0.175 0.000 1.073 155 L CA 1.419 56.356 54.840 0.161 0.000 0.745 155 L CB -0.481 41.611 42.059 0.055 0.000 0.894 155 L HN 0.200 nan 8.230 nan 0.000 0.432 156 K N -0.099 120.380 120.400 0.132 0.000 2.057 156 K HA -0.229 4.090 4.320 -0.002 0.000 0.207 156 K C 2.218 178.911 176.600 0.156 0.000 1.049 156 K CA 1.482 57.843 56.287 0.124 0.000 0.931 156 K CB -0.168 32.382 32.500 0.083 0.000 0.714 156 K HN 0.081 nan 8.250 nan 0.000 0.440 157 F N 0.730 120.667 119.950 -0.021 0.000 2.075 157 F HA -0.144 4.381 4.527 -0.002 0.000 0.297 157 F C 1.592 177.286 175.800 -0.177 0.000 1.113 157 F CA 1.546 59.453 58.000 -0.156 0.000 1.218 157 F CB -0.542 38.252 39.000 -0.343 0.000 0.984 157 F HN -0.034 nan 8.300 nan 0.000 0.472 158 F N -0.362 119.529 119.950 -0.099 0.000 2.234 158 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 158 F C 2.828 178.531 175.800 -0.162 0.000 1.087 158 F CA 1.608 59.469 58.000 -0.232 0.000 1.340 158 F CB -0.887 38.070 39.000 -0.073 0.000 1.031 158 F HN 0.209 nan 8.300 nan 0.000 0.500 159 H N 0.264 119.355 119.070 0.035 0.000 2.387 159 H HA -0.140 4.415 4.556 -0.002 0.000 0.299 159 H C 2.235 177.547 175.328 -0.027 0.000 1.090 159 H CA 1.710 57.772 56.048 0.024 0.000 1.332 159 H CB -0.164 29.623 29.762 0.041 0.000 1.386 159 H HN 0.313 nan 8.280 nan 0.000 0.516 160 S N 0.380 116.019 115.700 -0.102 0.000 2.474 160 S HA -0.017 4.452 4.470 -0.002 0.000 0.235 160 S C 2.062 176.532 174.600 -0.217 0.000 0.997 160 S CA 0.522 58.637 58.200 -0.143 0.000 0.949 160 S CB -0.489 62.663 63.200 -0.080 0.000 0.766 160 S HN 0.446 nan 8.310 nan 0.000 0.517 161 L N 0.665 121.737 121.223 -0.252 0.000 2.592 161 L HA 0.358 4.697 4.340 -0.002 0.000 0.227 161 L C 0.268 177.145 176.870 0.012 0.000 1.127 161 L CA -0.061 54.716 54.840 -0.104 0.000 0.884 161 L CB -0.348 41.695 42.059 -0.028 0.000 1.065 161 L HN 0.274 nan 8.230 nan 0.000 0.457 162 L N 0.636 121.805 121.223 -0.089 0.000 2.410 162 L HA 0.208 4.547 4.340 -0.002 0.000 0.273 162 L C 1.166 178.007 176.870 -0.049 0.000 1.144 162 L CA -0.285 54.525 54.840 -0.051 0.000 0.863 162 L CB 0.648 42.621 42.059 -0.143 0.000 1.140 162 L HN 0.022 nan 8.230 nan 0.000 0.463 163 G N 2.154 110.953 108.800 -0.002 0.000 2.508 163 G HA2 0.221 4.180 3.960 -0.002 0.000 0.278 163 G HA3 0.221 4.180 3.960 -0.002 0.000 0.278 163 G C -0.235 174.659 174.900 -0.011 0.000 1.389 163 G CA -0.492 44.594 45.100 -0.023 0.000 1.050 163 G HN 0.507 nan 8.290 nan 0.000 0.522 164 T N 1.522 116.069 114.554 -0.012 0.000 2.888 164 T HA 0.123 4.472 4.350 -0.002 0.000 0.301 164 T C 0.654 175.366 174.700 0.020 0.000 1.001 164 T CA 0.460 62.561 62.100 0.002 0.000 1.147 164 T CB 0.280 69.146 68.868 -0.004 0.000 0.931 164 T HN 0.609 nan 8.240 nan 0.000 0.541 165 N N -0.679 118.043 118.700 0.037 0.000 2.778 165 N HA -0.181 4.558 4.740 -0.002 0.000 0.249 165 N C 0.172 175.733 175.510 0.084 0.000 1.069 165 N CA 1.004 54.090 53.050 0.059 0.000 0.831 165 N CB -1.343 37.175 38.487 0.052 0.000 1.142 165 N HN 0.845 nan 8.380 nan 0.000 0.573 166 A N 0.356 123.225 122.820 0.082 0.000 2.313 166 A HA 0.585 4.904 4.320 -0.002 0.000 0.261 166 A C 0.580 178.264 177.584 0.166 0.000 1.090 166 A CA 0.232 52.346 52.037 0.129 0.000 0.807 166 A CB 0.928 19.990 19.000 0.103 0.000 1.055 166 A HN 0.187 nan 8.150 nan 0.000 0.492 167 K N -0.245 120.312 120.400 0.260 0.000 2.482 167 K HA 0.588 4.907 4.320 -0.002 0.000 0.257 167 K C -1.281 175.407 176.600 0.146 0.000 0.969 167 K CA -0.478 55.970 56.287 0.269 0.000 0.842 167 K CB 2.430 35.165 32.500 0.392 0.000 1.359 167 K HN 0.759 nan 8.250 nan 0.000 0.441 168 M N 3.165 122.809 119.600 0.072 0.000 2.259 168 M HA 0.366 4.845 4.480 -0.002 0.000 0.304 168 M C -1.916 174.360 176.300 -0.041 0.000 1.019 168 M CA -1.117 54.121 55.300 -0.103 0.000 0.922 168 M CB 1.282 33.871 32.600 -0.020 0.000 1.600 168 M HN 0.548 nan 8.290 nan 0.000 0.433 169 L N 6.787 127.904 121.223 -0.177 0.000 2.313 169 L HA 0.714 5.053 4.340 -0.002 0.000 0.283 169 L C -1.756 175.092 176.870 -0.037 0.000 1.013 169 L CA -0.157 54.692 54.840 0.015 0.000 0.816 169 L CB 1.373 43.531 42.059 0.164 0.000 1.236 169 L HN 0.761 nan 8.230 nan 0.000 0.419 170 I N 6.021 126.575 120.570 -0.027 0.000 2.545 170 I HA 0.476 4.645 4.170 -0.002 0.000 0.292 170 I C -0.792 175.237 176.117 -0.146 0.000 1.040 170 I CA -0.500 60.739 61.300 -0.102 0.000 1.068 170 I CB 2.062 39.986 38.000 -0.125 0.000 1.251 170 I HN 0.510 nan 8.210 nan 0.000 0.424 171 I N 6.737 127.186 120.570 -0.203 0.000 2.498 171 I HA 0.614 4.783 4.170 -0.002 0.000 0.290 171 I C -0.688 175.267 176.117 -0.270 0.000 1.032 171 I CA -0.823 60.285 61.300 -0.320 0.000 1.073 171 I CB 2.087 39.850 38.000 -0.394 0.000 1.251 171 I HN 0.324 nan 8.210 nan 0.000 0.426 172 V N 3.427 123.188 119.914 -0.256 0.000 3.232 172 V HA 0.607 4.726 4.120 -0.002 0.000 0.303 172 V C -0.234 175.835 176.094 -0.042 0.000 1.311 172 V CA -1.009 61.197 62.300 -0.157 0.000 1.061 172 V CB 1.570 33.225 31.823 -0.281 0.000 1.085 172 V HN 0.501 nan 8.190 nan 0.000 0.447 173 V N -0.379 119.607 119.914 0.119 0.000 2.843 173 V HA 0.562 4.681 4.120 -0.002 0.000 0.305 173 V C 0.763 176.903 176.094 0.077 0.000 1.065 173 V CA 0.699 63.057 62.300 0.097 0.000 1.116 173 V CB 0.879 32.749 31.823 0.079 0.000 0.968 173 V HN 1.478 nan 8.190 nan 0.000 0.487 174 S N 2.807 118.545 115.700 0.063 0.000 2.592 174 S HA 0.450 4.919 4.470 -0.002 0.000 0.271 174 S C 1.446 176.072 174.600 0.044 0.000 1.326 174 S CA 0.048 58.276 58.200 0.046 0.000 1.024 174 S CB 0.947 64.175 63.200 0.047 0.000 0.921 174 S HN 1.469 nan 8.310 nan 0.000 0.527 175 G N 1.380 110.203 108.800 0.039 0.000 2.535 175 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.218 175 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.218 175 G C 1.187 176.081 174.900 -0.009 0.000 1.122 175 G CA 0.756 45.876 45.100 0.033 0.000 0.769 175 G HN 0.940 nan 8.290 nan 0.000 0.549 176 S N -0.083 115.606 115.700 -0.019 0.000 2.557 176 S HA 0.274 4.743 4.470 -0.002 0.000 0.223 176 S C 1.195 175.731 174.600 -0.107 0.000 0.969 176 S CA 0.345 58.511 58.200 -0.056 0.000 0.927 176 S CB -0.014 63.168 63.200 -0.029 0.000 0.806 176 S HN 0.398 nan 8.310 nan 0.000 0.489 177 S N 0.501 116.142 115.700 -0.099 0.000 2.634 177 S HA 0.584 5.053 4.470 -0.002 0.000 0.261 177 S C 1.435 175.808 174.600 -0.380 0.000 1.271 177 S CA -0.091 58.008 58.200 -0.169 0.000 0.985 177 S CB 0.407 63.614 63.200 0.011 0.000 0.968 177 S HN 0.324 nan 8.310 nan 0.000 0.568 178 G N -0.722 107.651 108.800 -0.713 0.000 2.484 178 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.218 178 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.218 178 G C 0.828 175.294 174.900 -0.723 0.000 1.130 178 G CA -0.010 44.449 45.100 -1.068 0.000 0.784 178 G HN 0.825 nan 8.290 nan 0.000 0.543 179 W N 0.789 121.785 121.300 -0.506 0.000 2.358 179 W HA 0.010 4.669 4.660 -0.001 0.000 0.303 179 W C 2.209 178.127 176.519 -1.001 0.000 1.208 179 W CA 1.003 57.853 57.345 -0.825 0.000 1.274 179 W CB -0.199 28.591 29.460 -1.115 0.000 1.138 179 W HN 0.306 nan 8.180 nan 0.000 0.515 180 D N 0.295 120.481 120.400 -0.357 0.000 2.123 180 D HA -0.208 4.431 4.640 -0.002 0.000 0.196 180 D C 2.051 178.263 176.300 -0.146 0.000 0.992 180 D CA 1.647 55.561 54.000 -0.144 0.000 0.833 180 D CB 0.050 40.806 40.800 -0.073 0.000 0.954 180 D HN -0.182 nan 8.370 nan 0.000 0.455 181 K N -0.039 120.162 120.400 -0.332 0.000 2.103 181 K HA -0.068 4.251 4.320 -0.002 0.000 0.204 181 K C 2.139 178.641 176.600 -0.163 0.000 1.052 181 K CA 0.350 56.392 56.287 -0.409 0.000 0.945 181 K CB -0.720 31.204 32.500 -0.961 0.000 0.722 181 K HN 0.272 nan 8.250 nan 0.000 0.443 182 L N 0.194 121.375 121.223 -0.070 0.000 2.027 182 L HA -0.102 4.237 4.340 -0.002 0.000 0.206 182 L C 2.016 179.075 176.870 0.315 0.000 1.074 182 L CA 1.615 56.681 54.840 0.378 0.000 0.745 182 L CB -0.517 41.684 42.059 0.236 0.000 0.898 182 L HN 0.152 nan 8.230 nan 0.000 0.433 183 W N 0.379 121.733 121.300 0.090 0.000 2.381 183 W HA -0.096 4.563 4.660 -0.002 0.000 0.301 183 W C 2.527 179.060 176.519 0.023 0.000 1.205 183 W CA 0.947 58.265 57.345 -0.045 0.000 1.285 183 W CB -1.017 28.379 29.460 -0.106 0.000 1.133 183 W HN 0.218 nan 8.180 nan 0.000 0.521 184 K N 0.355 120.905 120.400 0.250 0.000 2.057 184 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 184 K C 2.067 178.707 176.600 0.067 0.000 1.049 184 K CA 1.586 57.957 56.287 0.140 0.000 0.931 184 K CB -0.265 32.285 32.500 0.083 0.000 0.714 184 K HN 0.027 nan 8.250 nan 0.000 0.440 185 K N -0.208 120.224 120.400 0.053 0.000 2.067 185 K HA -0.064 4.255 4.320 -0.002 0.000 0.203 185 K C 1.377 177.790 176.600 -0.310 0.000 1.048 185 K CA 1.102 57.314 56.287 -0.125 0.000 0.954 185 K CB 0.170 32.592 32.500 -0.131 0.000 0.737 185 K HN 0.095 nan 8.250 nan 0.000 0.444 186 Y N -0.437 119.809 120.300 -0.090 0.000 2.458 186 Y HA 0.235 4.784 4.550 -0.002 0.000 0.254 186 Y C 1.967 177.558 175.900 -0.515 0.000 1.120 186 Y CA 0.104 57.982 58.100 -0.371 0.000 1.282 186 Y CB 0.033 38.097 38.460 -0.660 0.000 1.109 186 Y HN 0.180 nan 8.280 nan 0.000 0.526 187 G N 0.997 109.762 108.800 -0.058 0.000 2.703 187 G HA2 -0.441 3.518 3.960 -0.002 0.000 0.222 187 G HA3 -0.441 3.518 3.960 -0.002 0.000 0.222 187 G C 1.949 176.955 174.900 0.177 0.000 1.183 187 G CA 2.056 47.244 45.100 0.147 0.000 0.775 187 G HN 0.473 nan 8.290 nan 0.000 0.615 188 S N 0.474 116.233 115.700 0.098 0.000 2.419 188 S HA -0.097 4.372 4.470 -0.002 0.000 0.235 188 S C 2.206 176.873 174.600 0.113 0.000 1.019 188 S CA 1.446 59.703 58.200 0.096 0.000 0.982 188 S CB -0.310 62.923 63.200 0.054 0.000 0.789 188 S HN 0.549 nan 8.310 nan 0.000 0.490 189 R N -0.179 120.368 120.500 0.078 0.000 2.276 189 R HA 0.307 4.646 4.340 -0.002 0.000 0.203 189 R C 0.218 176.739 176.300 0.369 0.000 1.017 189 R CA 0.221 56.419 56.100 0.163 0.000 1.010 189 R CB -0.146 30.244 30.300 0.151 0.000 0.900 189 R HN 0.442 nan 8.270 nan 0.000 0.469 190 F N 2.238 122.342 119.950 0.256 0.000 2.370 190 F HA 0.238 4.764 4.527 -0.002 0.000 0.319 190 F C -1.379 174.531 175.800 0.183 0.000 1.129 190 F CA -2.910 55.241 58.000 0.252 0.000 1.109 190 F CB 0.621 39.816 39.000 0.325 0.000 1.262 190 F HN -0.189 nan 8.300 nan 0.000 0.534 191 P HA 0.059 nan 4.420 nan 0.000 0.263 191 P C -0.612 176.744 177.300 0.094 0.000 1.247 191 P CA 0.102 63.305 63.100 0.171 0.000 0.876 191 P CB 0.132 31.904 31.700 0.121 0.000 0.928 192 Q N 2.524 122.356 119.800 0.054 0.000 2.454 192 Q HA 0.278 4.617 4.340 -0.002 0.000 0.247 192 Q C 0.029 175.978 176.000 -0.086 0.000 1.028 192 Q CA 0.343 56.110 55.803 -0.060 0.000 0.910 192 Q CB 0.525 nan 28.738 nan 0.000 1.276 192 Q HN 0.647 nan 8.270 nan 0.000 0.489 193 D N -1.655 118.650 120.400 -0.158 0.000 2.602 193 D HA 0.232 4.871 4.640 -0.002 0.000 0.215 193 D C 0.274 176.485 176.300 -0.148 0.000 1.148 193 D CA 0.513 54.443 54.000 -0.117 0.000 0.764 193 D CB 0.499 41.248 40.800 -0.085 0.000 2.364 193 D HN 0.570 nan 8.370 nan 0.000 0.484 194 D N 1.911 122.252 120.400 -0.098 0.000 2.264 194 D HA -0.023 4.616 4.640 -0.002 0.000 0.208 194 D C 2.233 178.489 176.300 -0.074 0.000 0.966 194 D CA 1.720 55.665 54.000 -0.092 0.000 0.864 194 D CB -0.363 nan 40.800 nan 0.000 0.933 194 D HN 0.417 nan 8.370 nan 0.000 0.499 195 L N -1.190 120.001 121.223 -0.054 0.000 2.362 195 L HA 0.424 4.763 4.340 -0.002 0.000 0.219 195 L C 1.712 178.587 176.870 0.007 0.000 1.134 195 L CA 1.361 56.193 54.840 -0.014 0.000 0.807 195 L CB -1.421 40.637 42.059 -0.002 0.000 0.927 195 L HN 0.671 nan 8.230 nan 0.000 0.447 196 C N 0.264 119.509 119.300 -0.090 0.000 2.620 196 C HA 0.567 5.026 4.460 -0.002 0.000 0.356 196 C C -0.425 174.364 174.990 -0.334 0.000 1.082 196 C CA -1.007 57.931 59.018 -0.133 0.000 1.293 196 C CB 0.547 28.201 27.740 -0.144 0.000 1.836 196 C HN 0.693 nan 8.230 nan 0.000 0.453 197 Q N 3.470 123.094 119.800 -0.294 0.000 2.230 197 Q HA 0.307 4.646 4.340 -0.002 0.000 0.253 197 Q C -1.006 174.777 176.000 -0.362 0.000 0.919 197 Q CA -0.315 55.282 55.803 -0.342 0.000 0.908 197 Q CB 1.792 30.404 28.738 -0.211 0.000 1.245 197 Q HN 0.808 nan 8.270 nan 0.000 0.437 198 Y N 3.078 123.052 120.300 -0.543 0.000 2.667 198 Y HA 0.154 4.703 4.550 -0.002 0.000 0.340 198 Y C 0.123 175.763 175.900 -0.433 0.000 1.303 198 Y CA -0.895 56.566 58.100 -1.066 0.000 1.769 198 Y CB -0.322 37.467 38.460 -1.117 0.000 1.804 198 Y HN 0.481 nan 8.280 nan 0.000 0.451 199 I N -1.089 119.479 120.570 -0.002 0.000 2.648 199 I HA 0.736 4.905 4.170 -0.002 0.000 0.304 199 I C 0.153 176.479 176.117 0.347 0.000 1.009 199 I CA -0.571 60.816 61.300 0.145 0.000 1.114 199 I CB 1.826 39.811 38.000 -0.024 0.000 1.293 199 I HN 0.116 nan 8.210 nan 0.000 0.449 200 T N 0.011 114.715 114.554 0.250 0.000 2.773 200 T HA 0.419 4.768 4.350 -0.002 0.000 0.278 200 T C 0.981 175.714 174.700 0.055 0.000 1.011 200 T CA 0.024 62.249 62.100 0.208 0.000 1.014 200 T CB 0.819 69.811 68.868 0.208 0.000 1.293 200 T HN 0.852 nan 8.240 nan 0.000 0.554 201 S N -0.128 115.586 115.700 0.024 0.000 2.419 201 S HA -0.132 4.337 4.470 -0.002 0.000 0.233 201 S C 1.250 175.836 174.600 -0.024 0.000 1.016 201 S CA 1.229 59.412 58.200 -0.029 0.000 0.974 201 S CB -0.835 62.355 63.200 -0.016 0.000 0.786 201 S HN 0.691 nan 8.310 nan 0.000 0.492 202 D N 2.136 122.546 120.400 0.016 0.000 2.117 202 D HA -0.075 4.564 4.640 -0.002 0.000 0.197 202 D C 1.599 177.901 176.300 0.003 0.000 0.987 202 D CA 1.267 55.278 54.000 0.018 0.000 0.829 202 D CB -0.413 40.411 40.800 0.039 0.000 0.961 202 D HN 0.484 nan 8.370 nan 0.000 0.460 203 D N 0.441 120.846 120.400 0.008 0.000 2.117 203 D HA -0.067 4.572 4.640 -0.002 0.000 0.198 203 D C 2.433 178.701 176.300 -0.054 0.000 0.982 203 D CA 0.384 54.378 54.000 -0.009 0.000 0.828 203 D CB -0.027 40.774 40.800 0.003 0.000 0.967 203 D HN 0.236 nan 8.370 nan 0.000 0.464 204 L N 1.098 122.268 121.223 -0.088 0.000 2.046 204 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 204 L C 2.857 179.605 176.870 -0.203 0.000 1.077 204 L CA 1.600 56.352 54.840 -0.148 0.000 0.747 204 L CB -0.977 40.973 42.059 -0.182 0.000 0.896 204 L HN 0.148 nan 8.230 nan 0.000 0.432 205 T N -3.126 111.307 114.554 -0.202 0.000 2.821 205 T HA -0.283 4.066 4.350 -0.002 0.000 0.267 205 T C 1.776 176.427 174.700 -0.082 0.000 1.046 205 T CA 1.338 63.282 62.100 -0.260 0.000 1.139 205 T CB -0.266 68.555 68.868 -0.078 0.000 0.871 205 T HN 0.337 nan 8.240 nan 0.000 0.454 206 Q N 0.403 120.181 119.800 -0.037 0.000 2.079 206 Q HA -0.022 4.317 4.340 -0.002 0.000 0.200 206 Q C 2.411 178.404 176.000 -0.012 0.000 0.974 206 Q CA 1.279 57.082 55.803 -0.000 0.000 0.840 206 Q CB -0.284 28.456 28.738 0.002 0.000 0.898 206 Q HN 0.587 nan 8.270 nan 0.000 0.430 207 M N -0.016 119.558 119.600 -0.044 0.000 2.132 207 M HA -0.158 4.321 4.480 -0.002 0.000 0.263 207 M C 2.092 178.368 176.300 -0.040 0.000 1.065 207 M CA 1.181 56.456 55.300 -0.041 0.000 1.122 207 M CB -0.088 32.478 32.600 -0.056 0.000 1.365 207 M HN 0.266 nan 8.290 nan 0.000 0.411 208 L N -0.226 120.949 121.223 -0.081 0.000 2.056 208 L HA -0.231 4.108 4.340 -0.002 0.000 0.207 208 L C 2.021 178.936 176.870 0.076 0.000 1.078 208 L CA 0.950 55.759 54.840 -0.053 0.000 0.749 208 L CB -0.793 41.114 42.059 -0.253 0.000 0.901 208 L HN 0.270 nan 8.230 nan 0.000 0.433 209 D N 0.045 120.518 120.400 0.121 0.000 2.123 209 D HA -0.170 4.469 4.640 -0.002 0.000 0.196 209 D C 1.932 178.268 176.300 0.061 0.000 0.992 209 D CA 1.116 55.199 54.000 0.138 0.000 0.833 209 D CB -0.318 40.556 40.800 0.123 0.000 0.954 209 D HN 0.266 nan 8.370 nan 0.000 0.455 210 N N 0.334 119.054 118.700 0.033 0.000 2.244 210 N HA -0.047 4.692 4.740 -0.002 0.000 0.183 210 N C 1.898 177.412 175.510 0.007 0.000 1.016 210 N CA 0.240 53.299 53.050 0.016 0.000 0.866 210 N CB -0.171 38.321 38.487 0.007 0.000 0.980 210 N HN 0.267 nan 8.380 nan 0.000 0.430 211 L N -0.337 120.887 121.223 0.002 0.000 2.478 211 L HA 0.082 4.421 4.340 -0.002 0.000 0.223 211 L C 1.093 177.948 176.870 -0.025 0.000 1.140 211 L CA 0.373 55.203 54.840 -0.016 0.000 0.842 211 L CB -0.372 41.668 42.059 -0.032 0.000 0.953 211 L HN 0.213 nan 8.230 nan 0.000 0.452 212 G N 0.671 109.470 108.800 -0.001 0.000 2.147 212 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.244 212 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.244 212 G C 0.100 174.987 174.900 -0.023 0.000 1.005 212 G CA -0.146 44.952 45.100 -0.004 0.000 0.713 212 G HN 0.230 nan 8.290 nan 0.000 0.515 213 L N -0.089 121.128 121.223 -0.010 0.000 2.334 213 L HA 0.703 5.042 4.340 -0.002 0.000 0.277 213 L C 0.946 177.884 176.870 0.114 0.000 1.075 213 L CA -0.332 54.490 54.840 -0.029 0.000 0.804 213 L CB 1.051 43.054 42.059 -0.092 0.000 1.174 213 L HN 0.277 nan 8.230 nan 0.000 0.438 214 K N 3.259 123.706 120.400 0.078 0.000 2.234 214 K HA 0.541 4.860 4.320 -0.002 0.000 0.282 214 K C -0.953 175.729 176.600 0.137 0.000 1.039 214 K CA -0.236 56.072 56.287 0.035 0.000 0.928 214 K CB 0.906 33.419 32.500 0.022 0.000 1.039 214 K HN 0.634 nan 8.250 nan 0.000 0.470 215 Y N -1.955 118.369 120.300 0.039 0.000 2.689 215 Y HA 0.697 5.246 4.550 -0.002 0.000 0.333 215 Y C -0.710 175.209 175.900 0.032 0.000 1.208 215 Y CA -1.361 56.773 58.100 0.057 0.000 1.055 215 Y CB 1.246 39.735 38.460 0.049 0.000 1.304 215 Y HN 0.582 nan 8.280 nan 0.000 0.455 216 E N 0.876 121.213 120.200 0.229 0.000 2.248 216 E HA 0.541 4.890 4.350 -0.002 0.000 0.267 216 E C -1.783 174.894 176.600 0.130 0.000 0.877 216 E CA -1.002 55.420 56.400 0.037 0.000 0.759 216 E CB 2.747 32.434 29.700 -0.021 0.000 1.182 216 E HN 0.806 nan 8.360 nan 0.000 0.418 217 C N 3.763 123.041 119.300 -0.037 0.000 2.408 217 C HA 0.614 5.073 4.460 -0.002 0.000 0.321 217 C C -1.517 173.404 174.990 -0.114 0.000 1.245 217 C CA -0.479 58.575 59.018 0.060 0.000 1.523 217 C CB -0.508 27.327 27.740 0.158 0.000 2.178 217 C HN 0.679 nan 8.230 nan 0.000 0.488 218 Y N 3.342 123.796 120.300 0.256 0.000 2.350 218 Y HA 0.484 5.033 4.550 -0.002 0.000 0.338 218 Y C -0.008 176.079 175.900 0.311 0.000 0.961 218 Y CA -0.683 57.578 58.100 0.270 0.000 1.100 218 Y CB 1.042 39.710 38.460 0.346 0.000 1.179 218 Y HN 0.573 nan 8.280 nan 0.000 0.454 219 D N 2.693 123.315 120.400 0.370 0.000 2.168 219 D HA 0.596 5.235 4.640 -0.002 0.000 0.246 219 D C -1.294 175.194 176.300 0.313 0.000 1.050 219 D CA -0.233 53.951 54.000 0.308 0.000 0.857 219 D CB 1.768 42.675 40.800 0.179 0.000 1.169 219 D HN 0.351 nan 8.370 nan 0.000 0.453 220 L N 2.426 123.863 121.223 0.356 0.000 2.410 220 L HA 0.353 4.692 4.340 -0.002 0.000 0.270 220 L C -1.133 175.874 176.870 0.229 0.000 0.983 220 L CA -0.877 54.140 54.840 0.296 0.000 0.822 220 L CB 1.907 44.192 42.059 0.376 0.000 1.285 220 L HN 0.275 nan 8.230 nan 0.000 0.409 221 L N 3.108 124.422 121.223 0.152 0.000 2.453 221 L HA 0.560 4.899 4.340 -0.002 0.000 0.272 221 L C 0.012 176.958 176.870 0.127 0.000 1.182 221 L CA 1.062 55.969 54.840 0.111 0.000 0.858 221 L CB 0.946 43.047 42.059 0.069 0.000 1.120 221 L HN 0.674 nan 8.230 nan 0.000 0.474 222 S N 2.260 118.032 115.700 0.120 0.000 2.556 222 S HA 0.869 5.338 4.470 -0.002 0.000 0.271 222 S C -0.811 173.856 174.600 0.111 0.000 1.135 222 S CA 0.002 58.280 58.200 0.131 0.000 0.858 222 S CB 1.398 64.712 63.200 0.190 0.000 1.114 222 S HN 1.010 nan 8.310 nan 0.000 0.468 223 T N 0.817 115.428 114.554 0.094 0.000 2.906 223 T HA 0.675 5.024 4.350 -0.002 0.000 0.295 223 T C -0.664 174.100 174.700 0.107 0.000 1.075 223 T CA -0.779 61.376 62.100 0.092 0.000 1.005 223 T CB 1.566 70.462 68.868 0.047 0.000 1.136 223 T HN 0.693 nan 8.240 nan 0.000 0.498 224 M N 2.815 122.522 119.600 0.179 0.000 2.125 224 M HA 0.347 4.826 4.480 -0.002 0.000 0.321 224 M C -1.117 175.244 176.300 0.101 0.000 0.983 224 M CA -0.574 54.823 55.300 0.162 0.000 0.934 224 M CB 1.121 33.958 32.600 0.396 0.000 1.542 224 M HN 0.764 nan 8.290 nan 0.000 0.424 225 D N 5.997 126.419 120.400 0.036 0.000 2.348 225 D HA 0.110 4.749 4.640 -0.002 0.000 0.259 225 D C 0.581 176.898 176.300 0.028 0.000 1.296 225 D CA -0.001 54.024 54.000 0.042 0.000 0.931 225 D CB 0.162 40.984 40.800 0.038 0.000 1.067 225 D HN 0.687 nan 8.370 nan 0.000 0.503 226 I N 0.529 121.117 120.570 0.031 0.000 3.856 226 I HA 0.173 4.342 4.170 -0.002 0.000 0.333 226 I C 1.132 177.316 176.117 0.112 0.000 1.525 226 I CA -0.595 60.687 61.300 -0.030 0.000 1.173 226 I CB 0.242 38.167 38.000 -0.125 0.000 1.175 226 I HN -0.013 nan 8.210 nan 0.000 0.424 227 S N 1.839 117.609 115.700 0.115 0.000 2.365 227 S HA -0.191 4.278 4.470 -0.002 0.000 0.225 227 S C 1.383 176.108 174.600 0.208 0.000 1.039 227 S CA 2.078 60.375 58.200 0.163 0.000 1.033 227 S CB -0.316 62.930 63.200 0.078 0.000 0.887 227 S HN 0.597 nan 8.310 nan 0.000 0.447 228 D N 0.660 121.113 120.400 0.088 0.000 2.309 228 D HA -0.031 4.608 4.640 -0.002 0.000 0.212 228 D C 1.674 178.005 176.300 0.053 0.000 0.968 228 D CA 0.470 54.506 54.000 0.061 0.000 0.882 228 D CB -0.527 40.269 40.800 -0.007 0.000 0.918 228 D HN 0.385 nan 8.370 nan 0.000 0.503 229 C N -0.067 119.198 119.300 -0.058 0.000 2.437 229 C HA -0.076 4.383 4.460 -0.002 0.000 0.283 229 C C 1.725 176.643 174.990 -0.120 0.000 1.424 229 C CA 0.049 58.917 59.018 -0.249 0.000 1.782 229 C CB -1.447 25.686 27.740 -1.011 0.000 1.833 229 C HN 0.203 nan 8.230 nan 0.000 0.532 230 F N 0.057 120.090 119.950 0.139 0.000 2.641 230 F HA 0.394 4.920 4.527 -0.002 0.000 0.302 230 F C 0.629 176.494 175.800 0.109 0.000 1.098 230 F CA 0.103 58.193 58.000 0.150 0.000 1.318 230 F CB -0.193 38.856 39.000 0.083 0.000 1.035 230 F HN 0.048 nan 8.300 nan 0.000 0.551 231 I N 0.854 121.546 120.570 0.204 0.000 2.428 231 I HA 0.156 4.325 4.170 -0.002 0.000 0.279 231 I C -0.408 175.768 176.117 0.098 0.000 1.040 231 I CA -0.742 60.639 61.300 0.134 0.000 1.171 231 I CB 0.360 38.423 38.000 0.105 0.000 1.312 231 I HN -0.093 nan 8.210 nan 0.000 0.470 232 D N 4.920 125.365 120.400 0.074 0.000 2.506 232 D HA 0.068 4.707 4.640 -0.002 0.000 0.234 232 D C 1.289 177.606 176.300 0.029 0.000 1.143 232 D CA 1.512 55.533 54.000 0.034 0.000 0.871 232 D CB 1.275 42.081 40.800 0.011 0.000 1.190 232 D HN 0.913 nan 8.370 nan 0.000 0.459 233 G N 2.510 111.319 108.800 0.016 0.000 2.267 233 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.257 233 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.257 233 G C 0.584 175.500 174.900 0.026 0.000 0.998 233 G CA 0.174 45.283 45.100 0.014 0.000 0.620 233 G HN 0.651 nan 8.290 nan 0.000 0.529 234 N N 1.388 120.113 118.700 0.041 0.000 2.434 234 N HA 0.091 4.830 4.740 -0.002 0.000 0.268 234 N C 1.299 176.832 175.510 0.037 0.000 1.256 234 N CA 0.976 54.050 53.050 0.040 0.000 0.914 234 N CB 0.666 39.183 38.487 0.051 0.000 1.088 234 N HN 0.659 nan 8.380 nan 0.000 0.478 235 E N 3.858 124.073 120.200 0.025 0.000 2.049 235 E HA -0.321 4.028 4.350 -0.002 0.000 0.198 235 E C 1.243 177.849 176.600 0.010 0.000 1.007 235 E CA 1.613 58.026 56.400 0.021 0.000 0.809 235 E CB -0.042 29.668 29.700 0.017 0.000 0.749 235 E HN 0.705 nan 8.360 nan 0.000 0.450 236 N N -0.294 118.395 118.700 -0.018 0.000 2.120 236 N HA -0.105 4.634 4.740 -0.002 0.000 0.188 236 N C 1.833 177.284 175.510 -0.097 0.000 1.024 236 N CA 1.849 54.843 53.050 -0.094 0.000 0.852 236 N CB -0.635 37.761 38.487 -0.153 0.000 1.003 236 N HN 0.231 nan 8.380 nan 0.000 0.424 237 G N -0.075 108.705 108.800 -0.034 0.000 2.440 237 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.218 237 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.218 237 G C 1.219 176.211 174.900 0.153 0.000 1.154 237 G CA 1.062 46.168 45.100 0.009 0.000 0.767 237 G HN 0.341 nan 8.290 nan 0.000 0.552 238 D N 0.408 120.910 120.400 0.169 0.000 2.144 238 D HA -0.024 4.615 4.640 -0.002 0.000 0.200 238 D C 2.628 179.046 176.300 0.196 0.000 0.978 238 D CA 0.420 54.556 54.000 0.227 0.000 0.833 238 D CB -0.113 40.754 40.800 0.112 0.000 0.961 238 D HN 0.303 nan 8.370 nan 0.000 0.470 239 L N 0.371 121.655 121.223 0.100 0.000 2.217 239 L HA -0.051 4.288 4.340 -0.002 0.000 0.211 239 L C 2.443 179.372 176.870 0.098 0.000 1.107 239 L CA 0.389 55.284 54.840 0.092 0.000 0.783 239 L CB -0.154 41.933 42.059 0.046 0.000 0.919 239 L HN -0.000 nan 8.230 nan 0.000 0.442 240 L N -2.183 119.045 121.223 0.010 0.000 2.240 240 L HA -0.149 4.189 4.340 -0.002 0.000 0.211 240 L C 2.256 179.098 176.870 -0.045 0.000 1.106 240 L CA 1.106 55.914 54.840 -0.053 0.000 0.793 240 L CB -0.373 41.548 42.059 -0.231 0.000 0.927 240 L HN 0.352 nan 8.230 nan 0.000 0.446 241 W N 0.970 122.225 121.300 -0.076 0.000 2.381 241 W HA -0.180 4.479 4.660 -0.002 0.000 0.301 241 W C 2.279 178.690 176.519 -0.180 0.000 1.205 241 W CA 0.881 58.129 57.345 -0.161 0.000 1.285 241 W CB -0.058 29.368 29.460 -0.057 0.000 1.133 241 W HN 0.161 nan 8.180 nan 0.000 0.521 242 D N -0.638 119.892 120.400 0.217 0.000 2.149 242 D HA -0.224 4.415 4.640 -0.002 0.000 0.198 242 D C 1.743 178.088 176.300 0.074 0.000 0.990 242 D CA 1.297 55.379 54.000 0.137 0.000 0.839 242 D CB -0.897 40.004 40.800 0.168 0.000 0.948 242 D HN 0.071 nan 8.370 nan 0.000 0.460 243 F N 0.992 120.937 119.950 -0.007 0.000 2.075 243 F HA -0.103 4.422 4.527 -0.002 0.000 0.297 243 F C 2.136 177.927 175.800 -0.014 0.000 1.113 243 F CA 1.155 59.160 58.000 0.008 0.000 1.218 243 F CB -0.273 38.756 39.000 0.048 0.000 0.984 243 F HN -0.116 nan 8.300 nan 0.000 0.472 244 L N -0.342 120.923 121.223 0.069 0.000 2.079 244 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 244 L C 2.290 179.003 176.870 -0.261 0.000 1.081 244 L CA 1.931 56.708 54.840 -0.106 0.000 0.752 244 L CB -1.057 40.734 42.059 -0.447 0.000 0.896 244 L HN 0.366 nan 8.230 nan 0.000 0.433 245 T N -4.905 109.331 114.554 -0.530 0.000 3.086 245 T HA 0.094 4.443 4.350 -0.002 0.000 0.250 245 T C 0.659 174.927 174.700 -0.719 0.000 1.074 245 T CA -0.226 61.192 62.100 -1.138 0.000 0.988 245 T CB 0.014 67.989 68.868 -1.488 0.000 0.988 245 T HN 0.330 nan 8.240 nan 0.000 0.530 246 E N 0.917 120.914 120.200 -0.338 0.000 2.328 246 E HA -0.143 4.206 4.350 -0.002 0.000 0.233 246 E C -0.942 175.610 176.600 -0.080 0.000 1.219 246 E CA 0.578 56.875 56.400 -0.172 0.000 0.717 246 E CB -1.886 27.750 29.700 -0.106 0.000 1.210 246 E HN 0.559 nan 8.360 nan 0.000 0.381 247 T N 0.158 114.679 114.554 -0.055 0.000 2.881 247 T HA 0.326 4.675 4.350 -0.002 0.000 0.291 247 T C 0.067 174.840 174.700 0.123 0.000 0.990 247 T CA -0.661 61.482 62.100 0.071 0.000 0.976 247 T CB 1.093 70.070 68.868 0.183 0.000 0.970 247 T HN 0.176 nan 8.240 nan 0.000 0.438 248 C N 4.038 123.403 119.300 0.107 0.000 2.648 248 C HA 0.166 4.625 4.460 -0.002 0.000 0.419 248 C C 1.083 176.129 174.990 0.094 0.000 1.352 248 C CA -0.615 58.460 59.018 0.096 0.000 1.816 248 C CB -1.175 26.603 27.740 0.064 0.000 2.598 248 C HN 1.000 nan 8.230 nan 0.000 0.598 249 N N 1.227 119.983 118.700 0.094 0.000 2.714 249 N HA -0.219 4.520 4.740 -0.002 0.000 0.253 249 N C 0.160 175.708 175.510 0.063 0.000 1.024 249 N CA 0.689 53.777 53.050 0.063 0.000 0.726 249 N CB -1.012 37.485 38.487 0.018 0.000 0.908 249 N HN 0.835 nan 8.380 nan 0.000 0.542 250 F N 1.770 121.702 119.950 -0.031 0.000 2.046 250 F HA -0.141 4.385 4.527 -0.002 0.000 0.297 250 F C 2.022 177.729 175.800 -0.154 0.000 1.123 250 F CA 1.784 59.739 58.000 -0.075 0.000 1.199 250 F CB -0.157 38.815 39.000 -0.048 0.000 0.972 250 F HN 0.173 nan 8.300 nan 0.000 0.474 251 N N 0.382 118.956 118.700 -0.209 0.000 2.272 251 N HA -0.140 4.599 4.740 -0.002 0.000 0.185 251 N C 1.673 177.001 175.510 -0.304 0.000 1.014 251 N CA 1.254 54.072 53.050 -0.386 0.000 0.870 251 N CB -0.438 37.870 38.487 -0.300 0.000 0.975 251 N HN 0.439 nan 8.380 nan 0.000 0.433 252 A N -0.859 121.841 122.820 -0.199 0.000 2.195 252 A HA 0.253 4.572 4.320 -0.002 0.000 0.210 252 A C 1.892 179.382 177.584 -0.156 0.000 1.165 252 A CA 1.550 53.498 52.037 -0.147 0.000 0.806 252 A CB -0.139 18.811 19.000 -0.082 0.000 0.847 252 A HN 0.399 nan 8.150 nan 0.000 0.482 253 T N -2.017 112.413 114.554 -0.206 0.000 2.966 253 T HA 0.655 5.004 4.350 -0.002 0.000 0.254 253 T C 0.940 175.493 174.700 -0.245 0.000 0.961 253 T CA 0.729 62.726 62.100 -0.172 0.000 0.915 253 T CB -0.179 68.632 68.868 -0.094 0.000 1.186 253 T HN 0.617 nan 8.240 nan 0.000 0.505 254 A N 2.211 124.744 122.820 -0.479 0.000 2.386 254 A HA 0.588 4.907 4.320 -0.002 0.000 0.248 254 A C -2.490 174.878 177.584 -0.360 0.000 1.082 254 A CA -1.012 50.680 52.037 -0.575 0.000 0.789 254 A CB -0.225 17.879 19.000 -1.492 0.000 1.025 254 A HN 0.216 nan 8.150 nan 0.000 0.490 255 P HA 0.160 nan 4.420 nan 0.000 0.267 255 P C -1.984 175.229 177.300 -0.144 0.000 1.205 255 P CA -0.873 62.154 63.100 -0.122 0.000 0.765 255 P CB 0.281 31.957 31.700 -0.040 0.000 0.828 256 P HA -0.256 nan 4.420 nan 0.000 0.217 256 P C 1.053 178.307 177.300 -0.078 0.000 1.151 256 P CA 1.574 64.603 63.100 -0.118 0.000 0.849 256 P CB -0.086 31.563 31.700 -0.085 0.000 0.787 257 D N -0.955 119.422 120.400 -0.038 0.000 2.162 257 D HA -0.111 4.528 4.640 -0.002 0.000 0.203 257 D C 1.919 178.242 176.300 0.038 0.000 0.967 257 D CA 0.760 54.762 54.000 0.002 0.000 0.840 257 D CB -1.082 39.728 40.800 0.016 0.000 0.972 257 D HN 0.094 nan 8.370 nan 0.000 0.482 258 L N 0.771 122.023 121.223 0.048 0.000 2.056 258 L HA -0.041 4.298 4.340 -0.002 0.000 0.207 258 L C 2.397 179.342 176.870 0.124 0.000 1.078 258 L CA 1.411 56.337 54.840 0.143 0.000 0.749 258 L CB -0.716 41.453 42.059 0.182 0.000 0.901 258 L HN -0.140 nan 8.230 nan 0.000 0.433 259 R N 0.231 120.719 120.500 -0.019 0.000 2.081 259 R HA -0.083 4.256 4.340 -0.002 0.000 0.235 259 R C 2.086 178.343 176.300 -0.072 0.000 1.131 259 R CA 1.608 57.639 56.100 -0.117 0.000 0.960 259 R CB -0.878 29.217 30.300 -0.341 0.000 0.856 259 R HN 0.532 nan 8.270 nan 0.000 0.436 260 A N 0.651 123.451 122.820 -0.034 0.000 1.902 260 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 260 A C 2.165 179.789 177.584 0.067 0.000 1.181 260 A CA 1.633 53.677 52.037 0.011 0.000 0.623 260 A CB -0.506 18.500 19.000 0.010 0.000 0.818 260 A HN 0.543 nan 8.150 nan 0.000 0.443 261 E N -0.253 120.006 120.200 0.098 0.000 2.031 261 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 261 E C 1.997 178.683 176.600 0.144 0.000 0.994 261 E CA 1.091 57.583 56.400 0.153 0.000 0.800 261 E CB -0.210 29.634 29.700 0.239 0.000 0.752 261 E HN 0.600 nan 8.360 nan 0.000 0.447 262 L N 0.115 121.386 121.223 0.080 0.000 2.012 262 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 262 L C 2.602 179.534 176.870 0.104 0.000 1.073 262 L CA 1.346 56.147 54.840 -0.066 0.000 0.748 262 L CB -0.668 41.396 42.059 0.008 0.000 0.891 262 L HN 0.338 nan 8.230 nan 0.000 0.431 263 G N -0.438 108.508 108.800 0.243 0.000 2.462 263 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.220 263 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.220 263 G C 1.832 176.912 174.900 0.301 0.000 1.121 263 G CA 1.344 46.636 45.100 0.319 0.000 0.758 263 G HN 0.428 nan 8.290 nan 0.000 0.559 264 K N 0.676 121.175 120.400 0.165 0.000 2.021 264 K HA 0.036 4.355 4.320 -0.002 0.000 0.205 264 K C 2.100 178.728 176.600 0.046 0.000 1.047 264 K CA 1.543 57.902 56.287 0.120 0.000 0.943 264 K CB -0.854 31.701 32.500 0.091 0.000 0.725 264 K HN 0.230 nan 8.250 nan 0.000 0.439 265 D N 0.741 121.107 120.400 -0.056 0.000 2.144 265 D HA -0.055 4.584 4.640 -0.002 0.000 0.199 265 D C 1.823 177.831 176.300 -0.486 0.000 0.984 265 D CA 0.994 54.815 54.000 -0.299 0.000 0.834 265 D CB -0.008 40.497 40.800 -0.492 0.000 0.955 265 D HN 0.349 nan 8.370 nan 0.000 0.465 266 L N 0.407 121.430 121.223 -0.334 0.000 2.549 266 L HA -0.134 4.205 4.340 -0.002 0.000 0.230 266 L C 1.982 178.943 176.870 0.151 0.000 1.162 266 L CA 0.751 55.535 54.840 -0.093 0.000 0.834 266 L CB -0.172 41.847 42.059 -0.066 0.000 0.947 266 L HN -0.021 nan 8.230 nan 0.000 0.452 267 Q N -0.298 119.560 119.800 0.097 0.000 2.319 267 Q HA 0.085 4.424 4.340 -0.002 0.000 0.209 267 Q C 0.826 176.848 176.000 0.037 0.000 0.884 267 Q CA 0.051 55.867 55.803 0.021 0.000 0.938 267 Q CB 0.533 29.248 28.738 -0.038 0.000 1.098 267 Q HN 0.569 nan 8.270 nan 0.000 0.517 268 E N 1.147 121.401 120.200 0.091 0.000 2.349 268 E HA 0.103 4.452 4.350 -0.002 0.000 0.265 268 E C -2.325 174.370 176.600 0.158 0.000 1.064 268 E CA -1.778 54.701 56.400 0.131 0.000 0.886 268 E CB -0.025 29.790 29.700 0.191 0.000 1.036 268 E HN -0.097 nan 8.360 nan 0.000 0.413 269 P HA -0.121 nan 4.420 nan 0.000 0.217 269 P C 1.552 178.868 177.300 0.027 0.000 1.148 269 P CA 2.270 65.397 63.100 0.045 0.000 0.828 269 P CB 0.256 31.969 31.700 0.023 0.000 0.783 270 E N -1.338 118.905 120.200 0.071 0.000 2.153 270 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 270 E C 1.525 177.976 176.600 -0.248 0.000 0.988 270 E CA 1.295 57.653 56.400 -0.069 0.000 0.811 270 E CB -1.609 28.068 29.700 -0.037 0.000 0.746 270 E HN 0.281 nan 8.360 nan 0.000 0.466 271 F N -0.372 119.518 119.950 -0.101 0.000 2.419 271 F HA 0.340 4.866 4.527 -0.002 0.000 0.283 271 F C 1.195 176.827 175.800 -0.280 0.000 1.044 271 F CA 0.623 58.515 58.000 -0.181 0.000 1.376 271 F CB 0.686 39.730 39.000 0.073 0.000 1.131 271 F HN 0.036 nan 8.300 nan 0.000 0.585 272 S N -1.255 114.510 115.700 0.108 0.000 2.685 272 S HA 0.841 5.310 4.470 -0.002 0.000 0.282 272 S C -1.056 173.548 174.600 0.007 0.000 1.159 272 S CA -0.709 57.512 58.200 0.035 0.000 0.833 272 S CB 1.762 65.047 63.200 0.141 0.000 1.151 272 S HN 0.124 nan 8.310 nan 0.000 0.485 273 A N 0.294 123.109 122.820 -0.008 0.000 2.386 273 A HA 0.842 5.161 4.320 -0.002 0.000 0.311 273 A C -0.584 176.986 177.584 -0.022 0.000 1.068 273 A CA -0.776 51.251 52.037 -0.017 0.000 0.743 273 A CB 1.060 20.046 19.000 -0.022 0.000 1.258 273 A HN 0.968 nan 8.150 nan 0.000 0.429 274 K N 0.475 120.856 120.400 -0.033 0.000 2.265 274 K HA 0.801 5.120 4.320 -0.002 0.000 0.267 274 K C -0.432 176.148 176.600 -0.035 0.000 0.994 274 K CA 0.026 56.284 56.287 -0.048 0.000 0.860 274 K CB 0.909 33.368 32.500 -0.069 0.000 1.099 274 K HN 1.902 nan 8.250 nan 0.000 0.448 275 K N 0.111 120.492 120.400 -0.030 0.000 2.557 275 K HA 0.763 5.082 4.320 -0.002 0.000 0.261 275 K C 0.507 177.094 176.600 -0.020 0.000 0.932 275 K CA 0.652 56.926 56.287 -0.022 0.000 0.829 275 K CB 0.251 nan 32.500 nan 0.000 1.358 275 K HN 2.247 nan 8.250 nan 0.000 0.430 276 E N -0.580 119.610 120.200 -0.018 0.000 2.637 276 E HA 0.070 4.419 4.350 -0.002 0.000 0.265 276 E C 1.809 178.399 176.600 -0.017 0.000 1.073 276 E CA 2.183 58.574 56.400 -0.015 0.000 0.778 276 E CB -2.599 nan 29.700 nan 0.000 1.362 276 E HN 2.865 nan 8.360 nan 0.000 0.413 277 G N -3.786 104.999 108.800 -0.024 0.000 2.168 277 G HA2 0.229 4.188 3.960 -0.002 0.000 0.263 277 G HA3 0.229 4.188 3.960 -0.002 0.000 0.263 277 G C 0.636 175.517 174.900 -0.032 0.000 0.977 277 G CA 1.929 47.012 45.100 -0.027 0.000 0.659 277 G HN 2.207 nan 8.290 nan 0.000 0.533 278 K N -0.379 120.002 120.400 -0.031 0.000 2.267 278 K HA 0.896 5.215 4.320 -0.002 0.000 0.246 278 K C -0.184 176.389 176.600 -0.045 0.000 0.954 278 K CA -0.060 56.211 56.287 -0.026 0.000 0.824 278 K CB 2.239 34.735 32.500 -0.006 0.000 1.167 278 K HN 0.963 nan 8.250 nan 0.000 0.431 279 V N 3.133 123.021 119.914 -0.044 0.000 2.333 279 V HA 0.376 4.495 4.120 -0.002 0.000 0.274 279 V C -0.416 175.696 176.094 0.030 0.000 1.028 279 V CA -0.611 61.658 62.300 -0.052 0.000 0.851 279 V CB 0.550 32.286 31.823 -0.144 0.000 1.000 279 V HN 0.680 nan 8.190 nan 0.000 0.456 280 L N 5.926 127.167 121.223 0.031 0.000 2.283 280 L HA 0.463 4.802 4.340 -0.002 0.000 0.281 280 L C -0.190 176.733 176.870 0.089 0.000 1.033 280 L CA -0.411 54.465 54.840 0.059 0.000 0.848 280 L CB 0.769 42.843 42.059 0.025 0.000 1.226 280 L HN 0.489 nan 8.230 nan 0.000 0.429 281 F N 3.759 123.684 119.950 -0.042 0.000 2.572 281 F HA 0.039 4.565 4.527 -0.002 0.000 0.370 281 F C 1.070 176.823 175.800 -0.078 0.000 1.103 281 F CA -0.037 57.910 58.000 -0.089 0.000 1.286 281 F CB 0.420 39.315 39.000 -0.175 0.000 1.105 281 F HN 0.471 nan 8.300 nan 0.000 0.583 282 N N 4.691 122.978 118.700 -0.690 0.000 2.406 282 N HA -0.073 4.666 4.740 -0.002 0.000 0.265 282 N C -0.458 174.786 175.510 -0.444 0.000 1.203 282 N CA 0.267 53.031 53.050 -0.476 0.000 0.945 282 N CB -0.178 38.031 38.487 -0.463 0.000 1.165 282 N HN 0.706 nan 8.380 nan 0.000 0.485 283 N N 2.173 120.852 118.700 -0.035 0.000 2.389 283 N HA 0.102 4.841 4.740 -0.002 0.000 0.260 283 N C -0.931 174.712 175.510 0.221 0.000 1.191 283 N CA -0.357 52.850 53.050 0.262 0.000 0.885 283 N CB 0.238 39.011 38.487 0.476 0.000 1.162 283 N HN 0.273 nan 8.380 nan 0.000 0.512 284 T N 1.246 115.862 114.554 0.103 0.000 2.866 284 T HA 0.032 4.381 4.350 -0.002 0.000 0.293 284 T C 0.267 175.041 174.700 0.124 0.000 1.005 284 T CA 0.454 62.619 62.100 0.108 0.000 1.162 284 T CB 0.211 69.112 68.868 0.054 0.000 0.968 284 T HN 0.161 nan 8.240 nan 0.000 0.530 285 L N 2.527 123.824 121.223 0.124 0.000 2.334 285 L HA 0.524 4.863 4.340 -0.002 0.000 0.272 285 L C 0.437 177.275 176.870 -0.054 0.000 1.020 285 L CA -0.818 54.010 54.840 -0.020 0.000 0.812 285 L CB 1.721 43.681 42.059 -0.164 0.000 1.264 285 L HN 0.517 nan 8.230 nan 0.000 0.439 286 S N 1.244 116.823 115.700 -0.201 0.000 2.473 286 S HA 0.626 5.095 4.470 -0.002 0.000 0.307 286 S C -0.901 173.509 174.600 -0.318 0.000 1.094 286 S CA -0.427 57.722 58.200 -0.085 0.000 1.070 286 S CB 0.852 64.037 63.200 -0.026 0.000 1.019 286 S HN 0.222 nan 8.310 nan 0.000 0.480 287 F N 2.762 122.676 119.950 -0.060 0.000 2.361 287 F HA 0.518 5.044 4.527 -0.002 0.000 0.364 287 F C 0.067 175.916 175.800 0.082 0.000 1.117 287 F CA -0.748 57.140 58.000 -0.186 0.000 1.071 287 F CB 0.505 39.030 39.000 -0.793 0.000 1.188 287 F HN 0.332 nan 8.300 nan 0.000 0.464 288 I N 4.331 124.992 120.570 0.153 0.000 2.339 288 I HA 0.372 4.541 4.170 -0.002 0.000 0.290 288 I C -0.772 175.485 176.117 0.235 0.000 0.994 288 I CA -0.868 60.539 61.300 0.178 0.000 1.191 288 I CB 1.462 39.456 38.000 -0.011 0.000 1.343 288 I HN 0.177 nan 8.210 nan 0.000 0.458 289 V N 7.773 127.900 119.914 0.356 0.000 2.347 289 V HA 0.422 4.540 4.120 -0.002 0.000 0.280 289 V C 0.143 176.423 176.094 0.311 0.000 1.021 289 V CA -0.418 62.094 62.300 0.353 0.000 0.847 289 V CB 1.375 33.472 31.823 0.457 0.000 0.990 289 V HN 0.482 nan 8.190 nan 0.000 0.444 290 I N 4.376 125.096 120.570 0.250 0.000 2.359 290 I HA 0.424 4.593 4.170 -0.002 0.000 0.294 290 I C 0.239 176.503 176.117 0.246 0.000 0.987 290 I CA -0.579 60.875 61.300 0.256 0.000 1.225 290 I CB 1.458 39.588 38.000 0.216 0.000 1.366 290 I HN 0.498 nan 8.210 nan 0.000 0.466 291 E N 4.117 124.461 120.200 0.240 0.000 2.319 291 E HA 0.487 4.836 4.350 -0.002 0.000 0.268 291 E C -0.040 176.710 176.600 0.249 0.000 1.050 291 E CA -0.440 56.085 56.400 0.209 0.000 0.878 291 E CB 1.506 31.304 29.700 0.163 0.000 1.066 291 E HN 0.657 nan 8.360 nan 0.000 0.406 292 A N 0.000 122.911 122.820 0.152 0.000 2.254 292 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 292 A CA 0.000 52.069 52.037 0.054 0.000 0.836 292 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486