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 1av8_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SYTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRFYV SFACSFAFAE RELMEGNAKI IRLIARDEAL HLTGTQHMLN DATA SEQUENCE LLRSGADDPE MAEIAEECKQ ECYDLFVQAA QQEKDWADYL FRDGSMIGLN DATA SEQUENCE KDILCQYVEY ITNIRMQAVG LDLPFQTRSN PIPWINTWLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.453 177.584 -0.218 0.000 1.274 1 A CA 0.000 51.948 52.037 -0.149 0.000 0.836 1 A CB 0.000 18.882 19.000 -0.196 0.000 0.831 2 Y N 1.459 121.469 120.300 -0.484 0.000 2.328 2 Y HA 0.662 5.213 4.550 0.001 0.000 0.337 2 Y C 0.034 175.785 175.900 -0.249 0.000 1.008 2 Y CA 0.299 58.077 58.100 -0.537 0.000 1.129 2 Y CB 1.437 39.400 38.460 -0.829 0.000 1.185 2 Y HN 0.127 nan 8.280 nan 0.000 0.476 3 T N 3.708 117.651 114.554 -1.018 0.000 2.893 3 T HA 0.198 4.549 4.350 0.002 0.000 0.293 3 T C 0.663 174.855 174.700 -0.848 0.000 1.027 3 T CA -0.364 61.325 62.100 -0.685 0.000 0.988 3 T CB 1.576 70.243 68.868 -0.335 0.000 1.043 3 T HN 0.768 nan 8.240 nan 0.000 0.461 4 T N 3.172 117.474 114.554 -0.419 0.000 3.035 4 T HA 0.173 4.524 4.350 0.002 0.000 0.268 4 T C -0.404 174.289 174.700 -0.011 0.000 1.109 4 T CA 0.844 62.843 62.100 -0.167 0.000 1.119 4 T CB -0.359 68.508 68.868 -0.003 0.000 0.900 4 T HN 0.479 nan 8.240 nan 0.000 0.503 5 F N 1.861 121.693 119.950 -0.197 0.000 3.395 5 F HA 0.272 4.800 4.527 0.002 0.000 0.382 5 F C -0.308 175.414 175.800 -0.129 0.000 1.264 5 F CA -1.343 56.578 58.000 -0.131 0.000 1.277 5 F CB 0.609 39.557 39.000 -0.087 0.000 1.780 5 F HN -0.134 nan 8.300 nan 0.000 0.691 6 S N 3.904 119.385 115.700 -0.366 0.000 2.481 6 S HA 0.066 4.537 4.470 0.002 0.000 0.282 6 S C 0.873 175.372 174.600 -0.167 0.000 1.243 6 S CA -0.461 57.602 58.200 -0.229 0.000 1.078 6 S CB 1.393 64.457 63.200 -0.228 0.000 0.916 6 S HN 0.849 nan 8.310 nan 0.000 0.495 7 Q N 1.382 121.187 119.800 0.008 0.000 2.436 7 Q HA -0.056 4.285 4.340 0.002 0.000 0.209 7 Q C 0.963 176.978 176.000 0.027 0.000 0.965 7 Q CA 0.835 56.696 55.803 0.096 0.000 0.910 7 Q CB 0.038 28.823 28.738 0.079 0.000 0.980 7 Q HN 0.866 nan 8.270 nan 0.000 0.491 8 T N 0.300 114.837 114.554 -0.028 0.000 2.780 8 T HA 0.103 4.454 4.350 0.002 0.000 0.294 8 T C -0.325 174.347 174.700 -0.047 0.000 0.949 8 T CA -0.632 61.451 62.100 -0.027 0.000 1.074 8 T CB 0.878 69.730 68.868 -0.026 0.000 0.910 8 T HN -0.009 nan 8.240 nan 0.000 0.501 9 K N 5.031 125.416 120.400 -0.025 0.000 2.315 9 K HA 0.139 4.461 4.320 0.002 0.000 0.291 9 K C -0.014 176.566 176.600 -0.033 0.000 1.074 9 K CA -0.325 55.944 56.287 -0.031 0.000 0.936 9 K CB -0.202 32.292 32.500 -0.010 0.000 1.049 9 K HN 0.892 nan 8.250 nan 0.000 0.471 10 N N 1.389 120.060 118.700 -0.048 0.000 2.362 10 N HA 0.127 4.868 4.740 0.002 0.000 0.299 10 N C -1.330 174.156 175.510 -0.039 0.000 1.170 10 N CA -1.084 51.944 53.050 -0.038 0.000 0.825 10 N CB 1.442 39.905 38.487 -0.039 0.000 1.299 10 N HN 0.277 nan 8.380 nan 0.000 0.502 11 D N 0.347 120.730 120.400 -0.028 0.000 2.365 11 D HA 0.069 4.710 4.640 0.002 0.000 0.237 11 D C 0.406 176.684 176.300 -0.037 0.000 1.190 11 D CA -0.013 53.968 54.000 -0.031 0.000 0.867 11 D CB 0.891 41.677 40.800 -0.023 0.000 1.050 11 D HN 0.571 nan 8.370 nan 0.000 0.491 12 Q N 2.500 122.270 119.800 -0.050 0.000 2.291 12 Q HA -0.066 4.275 4.340 0.002 0.000 0.206 12 Q C 1.575 177.542 176.000 -0.056 0.000 0.976 12 Q CA 0.798 56.567 55.803 -0.056 0.000 0.875 12 Q CB 0.238 28.931 28.738 -0.074 0.000 0.927 12 Q HN 0.635 nan 8.270 nan 0.000 0.450 13 L N 0.148 121.336 121.223 -0.058 0.000 2.552 13 L HA -0.066 4.275 4.340 0.002 0.000 0.227 13 L C 1.502 178.331 176.870 -0.068 0.000 1.146 13 L CA 0.481 55.275 54.840 -0.076 0.000 0.858 13 L CB 0.034 42.051 42.059 -0.071 0.000 0.969 13 L HN 0.060 nan 8.230 nan 0.000 0.451 14 K N -0.720 119.657 120.400 -0.038 0.000 2.355 14 K HA 0.200 4.521 4.320 0.002 0.000 0.198 14 K C 0.452 177.057 176.600 0.007 0.000 1.039 14 K CA 0.093 56.370 56.287 -0.016 0.000 1.075 14 K CB 0.492 32.988 32.500 -0.006 0.000 0.870 14 K HN 0.159 nan 8.250 nan 0.000 0.540 15 E N 2.375 122.578 120.200 0.005 0.000 2.374 15 E HA 0.151 4.502 4.350 0.002 0.000 0.260 15 E C -2.143 174.493 176.600 0.060 0.000 1.101 15 E CA -1.702 54.718 56.400 0.034 0.000 0.907 15 E CB 0.509 30.220 29.700 0.018 0.000 1.014 15 E HN 0.016 nan 8.360 nan 0.000 0.427 16 P HA 0.152 nan 4.420 nan 0.000 0.279 16 P C 0.590 177.948 177.300 0.096 0.000 1.276 16 P CA -0.253 62.937 63.100 0.149 0.000 0.801 16 P CB 0.818 32.640 31.700 0.203 0.000 1.127 17 M N -1.025 118.630 119.600 0.092 0.000 2.132 17 M HA -0.021 4.460 4.480 0.002 0.000 0.263 17 M C 0.325 176.320 176.300 -0.508 0.000 1.065 17 M CA 2.037 57.208 55.300 -0.216 0.000 1.122 17 M CB -0.332 32.087 32.600 -0.301 0.000 1.365 17 M HN 0.226 nan 8.290 nan 0.000 0.411 18 F N -2.066 117.901 119.950 0.029 0.000 2.579 18 F HA 0.367 4.895 4.527 0.002 0.000 0.324 18 F C 0.120 175.910 175.800 -0.017 0.000 1.058 18 F CA -1.063 56.825 58.000 -0.186 0.000 0.944 18 F CB 0.883 39.575 39.000 -0.514 0.000 1.245 18 F HN 0.020 nan 8.300 nan 0.000 0.477 19 F N -1.020 119.142 119.950 0.352 0.000 2.935 19 F HA -0.214 4.315 4.527 0.002 0.000 0.317 19 F C 1.158 177.147 175.800 0.314 0.000 0.699 19 F CA 0.390 58.579 58.000 0.315 0.000 1.127 19 F CB -1.964 37.110 39.000 0.123 0.000 1.491 19 F HN 0.589 nan 8.300 nan 0.000 0.337 20 G N -0.606 108.394 108.800 0.334 0.000 2.546 20 G HA2 0.338 4.299 3.960 0.002 0.000 0.239 20 G HA3 0.338 4.299 3.960 0.002 0.000 0.239 20 G C -0.280 174.747 174.900 0.212 0.000 1.476 20 G CA -0.211 45.033 45.100 0.240 0.000 1.064 20 G HN 0.305 nan 8.290 nan 0.000 0.561 21 Q N 0.405 120.276 119.800 0.119 0.000 2.313 21 Q HA 0.214 4.555 4.340 0.002 0.000 0.266 21 Q C -2.255 173.767 176.000 0.035 0.000 0.989 21 Q CA -1.446 54.397 55.803 0.065 0.000 0.890 21 Q CB 0.832 29.576 28.738 0.009 0.000 1.200 21 Q HN 0.059 nan 8.270 nan 0.000 0.396 22 P HA -0.085 nan 4.420 nan 0.000 0.264 22 P C -1.004 176.236 177.300 -0.100 0.000 1.193 22 P CA -0.006 63.090 63.100 -0.005 0.000 0.763 22 P CB 0.479 32.112 31.700 -0.111 0.000 0.810 23 V N 3.949 123.818 119.914 -0.076 0.000 2.617 23 V HA -0.084 4.037 4.120 0.002 0.000 0.304 23 V C 1.380 177.323 176.094 -0.251 0.000 1.040 23 V CA 0.770 62.988 62.300 -0.136 0.000 1.149 23 V CB -0.020 31.752 31.823 -0.085 0.000 0.914 23 V HN 0.686 nan 8.190 nan 0.000 0.487 24 N N 4.202 122.665 118.700 -0.394 0.000 2.652 24 N HA 0.063 4.804 4.740 0.002 0.000 0.226 24 N C 0.368 175.627 175.510 -0.418 0.000 1.023 24 N CA -0.101 52.477 53.050 -0.788 0.000 1.126 24 N CB -0.128 37.508 38.487 -1.418 0.000 1.476 24 N HN 0.435 nan 8.380 nan 0.000 0.537 25 V N 0.902 120.651 119.914 -0.275 0.000 2.455 25 V HA 0.589 4.710 4.120 0.002 0.000 0.273 25 V C -0.425 175.607 176.094 -0.104 0.000 1.045 25 V CA -0.840 61.432 62.300 -0.046 0.000 0.976 25 V CB 0.131 31.956 31.823 0.003 0.000 0.993 25 V HN 0.543 nan 8.190 nan 0.000 0.475 26 A N 8.643 131.416 122.820 -0.078 0.000 2.415 26 A HA 0.628 4.949 4.320 0.002 0.000 0.309 26 A C 0.304 177.652 177.584 -0.394 0.000 1.356 26 A CA -0.499 51.413 52.037 -0.209 0.000 0.998 26 A CB -0.117 18.854 19.000 -0.047 0.000 1.145 26 A HN 0.925 nan 8.150 nan 0.000 0.545 27 R N 1.393 121.558 120.500 -0.558 0.000 2.740 27 R HA 0.668 5.009 4.340 0.002 0.000 0.282 27 R C -1.423 174.423 176.300 -0.758 0.000 0.969 27 R CA -0.718 55.082 56.100 -0.500 0.000 0.918 27 R CB 0.881 31.060 30.300 -0.202 0.000 1.175 27 R HN 0.451 nan 8.270 nan 0.000 0.464 28 Y N 0.108 120.420 120.300 0.019 0.000 2.675 28 Y HA 0.095 4.646 4.550 0.002 0.000 0.248 28 Y C 0.907 176.816 175.900 0.015 0.000 1.161 28 Y CA -0.537 57.577 58.100 0.023 0.000 1.203 28 Y CB 0.544 39.021 38.460 0.028 0.000 1.262 28 Y HN 0.763 nan 8.280 nan 0.000 0.544 29 D N 0.710 121.154 120.400 0.074 0.000 2.277 29 D HA -0.091 4.550 4.640 0.002 0.000 0.208 29 D C 0.332 176.650 176.300 0.030 0.000 0.962 29 D CA 0.643 54.675 54.000 0.053 0.000 0.865 29 D CB 0.230 41.047 40.800 0.028 0.000 0.939 29 D HN 0.567 nan 8.370 nan 0.000 0.510 30 Q N -0.245 119.562 119.800 0.012 0.000 2.377 30 Q HA 0.409 4.750 4.340 0.002 0.000 0.279 30 Q C -1.385 174.612 176.000 -0.005 0.000 1.049 30 Q CA -1.032 54.770 55.803 -0.002 0.000 0.825 30 Q CB 1.978 30.704 28.738 -0.020 0.000 1.401 30 Q HN 0.039 nan 8.270 nan 0.000 0.404 31 Q N 1.068 120.865 119.800 -0.006 0.000 2.377 31 Q HA 0.335 4.676 4.340 0.002 0.000 0.279 31 Q C -0.783 175.180 176.000 -0.062 0.000 1.049 31 Q CA -0.906 54.895 55.803 -0.004 0.000 0.825 31 Q CB 2.089 30.863 28.738 0.061 0.000 1.401 31 Q HN 0.862 nan 8.270 nan 0.000 0.404 32 K N 0.649 120.971 120.400 -0.129 0.000 2.062 32 K HA 0.025 4.346 4.320 0.002 0.000 0.205 32 K C -0.472 175.841 176.600 -0.478 0.000 1.051 32 K CA 1.125 57.199 56.287 -0.355 0.000 0.941 32 K CB 0.335 32.534 32.500 -0.501 0.000 0.719 32 K HN 0.526 nan 8.250 nan 0.000 0.440 33 Y N 1.170 121.523 120.300 0.088 0.000 2.338 33 Y HA 0.160 4.711 4.550 0.002 0.000 0.328 33 Y C 0.066 175.949 175.900 -0.028 0.000 0.965 33 Y CA -1.329 56.795 58.100 0.041 0.000 1.208 33 Y CB 1.759 40.285 38.460 0.109 0.000 1.132 33 Y HN 0.035 nan 8.280 nan 0.000 0.469 34 D N 1.687 122.118 120.400 0.051 0.000 2.218 34 D HA -0.180 4.461 4.640 0.002 0.000 0.204 34 D C 2.127 178.335 176.300 -0.153 0.000 0.976 34 D CA 1.142 55.124 54.000 -0.030 0.000 0.853 34 D CB 0.210 40.985 40.800 -0.041 0.000 0.939 34 D HN 0.594 nan 8.370 nan 0.000 0.481 35 I N 0.591 120.964 120.570 -0.328 0.000 2.151 35 I HA -0.303 3.868 4.170 0.002 0.000 0.243 35 I C 1.744 177.454 176.117 -0.678 0.000 1.080 35 I CA 1.282 62.194 61.300 -0.646 0.000 1.339 35 I CB -0.374 36.988 38.000 -1.063 0.000 1.039 35 I HN -0.167 nan 8.210 nan 0.000 0.409 36 F N 0.573 120.398 119.950 -0.207 0.000 2.234 36 F HA -0.128 4.400 4.527 0.002 0.000 0.299 36 F C 2.498 178.228 175.800 -0.118 0.000 1.087 36 F CA 1.409 59.272 58.000 -0.228 0.000 1.340 36 F CB -1.078 37.904 39.000 -0.029 0.000 1.031 36 F HN 0.185 nan 8.300 nan 0.000 0.500 37 E N 0.998 121.251 120.200 0.089 0.000 2.072 37 E HA -0.149 4.202 4.350 0.002 0.000 0.190 37 E C 1.919 178.505 176.600 -0.024 0.000 0.982 37 E CA 1.427 57.877 56.400 0.084 0.000 0.803 37 E CB -0.195 29.561 29.700 0.094 0.000 0.755 37 E HN 0.256 nan 8.360 nan 0.000 0.453 38 K N -0.036 120.294 120.400 -0.117 0.000 2.057 38 K HA -0.077 4.244 4.320 0.002 0.000 0.207 38 K C 2.204 178.681 176.600 -0.205 0.000 1.049 38 K CA 1.424 57.617 56.287 -0.156 0.000 0.931 38 K CB -0.198 32.184 32.500 -0.196 0.000 0.714 38 K HN 0.182 nan 8.250 nan 0.000 0.440 39 L N 0.734 121.757 121.223 -0.334 0.000 2.046 39 L HA -0.191 4.150 4.340 0.002 0.000 0.208 39 L C 2.330 179.113 176.870 -0.145 0.000 1.077 39 L CA 1.157 55.701 54.840 -0.492 0.000 0.747 39 L CB -0.453 40.865 42.059 -1.235 0.000 0.896 39 L HN 0.183 nan 8.230 nan 0.000 0.432 40 I N -0.145 120.466 120.570 0.068 0.000 2.127 40 I HA -0.310 3.861 4.170 0.002 0.000 0.241 40 I C 2.481 178.663 176.117 0.107 0.000 1.075 40 I CA 1.507 62.974 61.300 0.278 0.000 1.334 40 I CB -0.361 37.779 38.000 0.233 0.000 1.040 40 I HN 0.294 nan 8.210 nan 0.000 0.405 41 E N 0.684 120.887 120.200 0.005 0.000 2.058 41 E HA -0.229 4.122 4.350 0.002 0.000 0.194 41 E C 2.213 178.757 176.600 -0.093 0.000 0.997 41 E CA 1.062 57.440 56.400 -0.038 0.000 0.801 41 E CB 0.004 29.672 29.700 -0.054 0.000 0.746 41 E HN 0.302 nan 8.360 nan 0.000 0.450 42 K N 0.680 120.972 120.400 -0.180 0.000 2.002 42 K HA -0.188 4.133 4.320 0.002 0.000 0.209 42 K C 2.190 178.475 176.600 -0.525 0.000 1.048 42 K CA 1.196 57.215 56.287 -0.447 0.000 0.930 42 K CB -0.467 31.741 32.500 -0.488 0.000 0.714 42 K HN 0.026 nan 8.250 nan 0.000 0.438 43 Q N 1.216 120.955 119.800 -0.101 0.000 2.077 43 Q HA -0.073 4.268 4.340 0.002 0.000 0.206 43 Q C 2.095 178.234 176.000 0.230 0.000 0.989 43 Q CA 1.454 57.373 55.803 0.193 0.000 0.853 43 Q CB -0.369 28.660 28.738 0.486 0.000 0.907 43 Q HN 0.296 nan 8.270 nan 0.000 0.418 44 L N 0.034 121.354 121.223 0.162 0.000 2.083 44 L HA -0.162 4.179 4.340 0.002 0.000 0.209 44 L C 2.335 179.319 176.870 0.190 0.000 1.083 44 L CA 1.525 56.466 54.840 0.168 0.000 0.752 44 L CB -0.768 41.329 42.059 0.064 0.000 0.899 44 L HN 0.337 nan 8.230 nan 0.000 0.433 45 S N -1.224 114.533 115.700 0.094 0.000 2.522 45 S HA -0.026 4.445 4.470 0.002 0.000 0.227 45 S C 1.523 176.362 174.600 0.398 0.000 0.986 45 S CA 0.325 58.619 58.200 0.157 0.000 0.929 45 S CB -0.268 62.961 63.200 0.048 0.000 0.769 45 S HN 0.236 nan 8.310 nan 0.000 0.529 46 F N 1.083 121.194 119.950 0.269 0.000 2.746 46 F HA 0.441 4.969 4.527 0.002 0.000 0.297 46 F C 0.625 176.675 175.800 0.417 0.000 1.113 46 F CA -2.517 55.660 58.000 0.295 0.000 1.367 46 F CB -1.134 38.042 39.000 0.294 0.000 1.111 46 F HN 0.206 nan 8.300 nan 0.000 0.590 47 F N 3.726 123.943 119.950 0.445 0.000 2.500 47 F HA -0.052 4.476 4.527 0.002 0.000 0.409 47 F C 0.198 176.206 175.800 0.346 0.000 0.982 47 F CA -0.246 57.942 58.000 0.313 0.000 1.163 47 F CB 0.156 39.282 39.000 0.211 0.000 0.942 47 F HN 0.113 nan 8.300 nan 0.000 0.535 48 W N 6.843 127.782 121.300 -0.602 0.000 3.083 48 W HA 0.612 5.273 4.660 0.002 0.000 0.333 48 W C -1.542 174.584 176.519 -0.654 0.000 1.217 48 W CA -1.279 55.792 57.345 -0.457 0.000 1.170 48 W CB 0.925 30.269 29.460 -0.194 0.000 1.437 48 W HN 0.303 nan 8.180 nan 0.000 0.557 49 R N 1.732 122.086 120.500 -0.243 0.000 2.393 49 R HA 0.284 4.625 4.340 0.002 0.000 0.315 49 R C -1.858 174.404 176.300 -0.063 0.000 0.952 49 R CA -1.793 54.121 56.100 -0.310 0.000 0.842 49 R CB 2.320 32.533 30.300 -0.145 0.000 1.163 49 R HN 0.092 nan 8.270 nan 0.000 0.450 50 P HA -0.187 nan 4.420 nan 0.000 0.215 50 P C 0.501 177.626 177.300 -0.292 0.000 1.157 50 P CA 1.349 64.433 63.100 -0.025 0.000 0.874 50 P CB 0.429 32.024 31.700 -0.175 0.000 0.790 51 E N -0.264 119.690 120.200 -0.410 0.000 2.147 51 E HA -0.227 4.124 4.350 0.002 0.000 0.199 51 E C 1.854 178.345 176.600 -0.182 0.000 1.005 51 E CA 1.174 57.307 56.400 -0.444 0.000 0.810 51 E CB -0.841 28.735 29.700 -0.207 0.000 0.736 51 E HN 0.347 nan 8.360 nan 0.000 0.460 52 E N 0.310 120.472 120.200 -0.064 0.000 2.265 52 E HA -0.064 4.287 4.350 0.002 0.000 0.196 52 E C 0.285 176.920 176.600 0.059 0.000 0.996 52 E CA 0.389 56.802 56.400 0.020 0.000 0.832 52 E CB -0.186 29.543 29.700 0.049 0.000 0.756 52 E HN 0.124 nan 8.360 nan 0.000 0.491 53 V N 2.652 122.617 119.914 0.084 0.000 2.530 53 V HA 0.029 4.150 4.120 0.002 0.000 0.282 53 V C 0.133 176.350 176.094 0.205 0.000 1.048 53 V CA -0.723 61.657 62.300 0.134 0.000 0.997 53 V CB 1.161 33.067 31.823 0.139 0.000 0.987 53 V HN -0.043 nan 8.190 nan 0.000 0.477 54 D N 3.904 124.381 120.400 0.128 0.000 2.325 54 D HA 0.270 4.911 4.640 0.002 0.000 0.251 54 D C 0.461 176.804 176.300 0.071 0.000 1.196 54 D CA -0.109 53.954 54.000 0.104 0.000 0.866 54 D CB 1.364 42.203 40.800 0.065 0.000 1.101 54 D HN 0.411 nan 8.370 nan 0.000 0.476 55 V N 1.475 121.408 119.914 0.031 0.000 3.070 55 V HA 0.174 4.295 4.120 0.002 0.000 0.345 55 V C 1.327 177.383 176.094 -0.063 0.000 1.403 55 V CA 0.417 62.695 62.300 -0.036 0.000 1.155 55 V CB -0.272 31.482 31.823 -0.115 0.000 1.140 55 V HN 0.468 nan 8.190 nan 0.000 0.505 56 S N 1.112 116.793 115.700 -0.031 0.000 2.402 56 S HA -0.188 4.283 4.470 0.002 0.000 0.229 56 S C 1.941 176.523 174.600 -0.029 0.000 1.021 56 S CA 1.403 59.584 58.200 -0.031 0.000 0.974 56 S CB -0.427 62.768 63.200 -0.008 0.000 0.800 56 S HN 0.635 nan 8.310 nan 0.000 0.484 57 R N 2.058 122.545 120.500 -0.022 0.000 2.073 57 R HA -0.087 4.254 4.340 0.002 0.000 0.234 57 R C 1.371 177.646 176.300 -0.041 0.000 1.134 57 R CA 2.028 58.114 56.100 -0.022 0.000 0.952 57 R CB -1.090 29.203 30.300 -0.012 0.000 0.850 57 R HN 0.326 nan 8.270 nan 0.000 0.433 58 D N -0.172 120.192 120.400 -0.059 0.000 2.203 58 D HA -0.230 4.411 4.640 0.002 0.000 0.199 58 D C 1.772 178.019 176.300 -0.089 0.000 0.997 58 D CA 1.525 55.465 54.000 -0.100 0.000 0.863 58 D CB -0.245 40.479 40.800 -0.128 0.000 0.928 58 D HN 0.308 nan 8.370 nan 0.000 0.458 59 R N 0.197 120.660 120.500 -0.061 0.000 2.083 59 R HA -0.128 4.213 4.340 0.002 0.000 0.237 59 R C 2.220 178.521 176.300 0.003 0.000 1.137 59 R CA 1.004 57.090 56.100 -0.022 0.000 0.951 59 R CB -0.401 29.885 30.300 -0.023 0.000 0.851 59 R HN 0.144 nan 8.270 nan 0.000 0.434 60 I N 1.227 121.784 120.570 -0.021 0.000 2.179 60 I HA -0.252 3.920 4.170 0.002 0.000 0.242 60 I C 0.915 177.003 176.117 -0.049 0.000 1.088 60 I CA 1.844 63.127 61.300 -0.029 0.000 1.357 60 I CB -0.831 37.154 38.000 -0.026 0.000 1.051 60 I HN 0.260 nan 8.210 nan 0.000 0.409 61 D N 0.128 120.492 120.400 -0.060 0.000 2.106 61 D HA -0.292 4.349 4.640 0.002 0.000 0.191 61 D C 2.039 178.264 176.300 -0.126 0.000 0.997 61 D CA 1.678 55.625 54.000 -0.088 0.000 0.834 61 D CB -0.740 39.997 40.800 -0.105 0.000 0.956 61 D HN 0.455 nan 8.370 nan 0.000 0.448 62 Y N 1.455 121.585 120.300 -0.283 0.000 2.165 62 Y HA -0.241 4.310 4.550 0.002 0.000 0.286 62 Y C 2.315 178.088 175.900 -0.212 0.000 1.155 62 Y CA 1.801 59.694 58.100 -0.344 0.000 1.164 62 Y CB -0.309 37.920 38.460 -0.385 0.000 0.978 62 Y HN 0.045 nan 8.280 nan 0.000 0.513 63 Q N -0.599 119.089 119.800 -0.186 0.000 2.124 63 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 63 Q C 2.371 178.236 176.000 -0.224 0.000 0.977 63 Q CA 1.305 56.978 55.803 -0.215 0.000 0.850 63 Q CB -0.350 28.341 28.738 -0.078 0.000 0.901 63 Q HN 0.597 nan 8.270 nan 0.000 0.429 64 A N 0.452 123.168 122.820 -0.172 0.000 2.168 64 A HA 0.015 4.336 4.320 0.002 0.000 0.215 64 A C 0.884 178.376 177.584 -0.154 0.000 1.152 64 A CA 0.237 52.194 52.037 -0.133 0.000 0.716 64 A CB -0.314 18.632 19.000 -0.090 0.000 0.794 64 A HN 0.196 nan 8.150 nan 0.000 0.465 65 L N 0.423 121.505 121.223 -0.236 0.000 2.439 65 L HA 0.220 4.561 4.340 0.002 0.000 0.269 65 L C -2.183 174.560 176.870 -0.211 0.000 1.179 65 L CA -1.930 52.777 54.840 -0.221 0.000 0.828 65 L CB 0.280 42.164 42.059 -0.291 0.000 1.106 65 L HN 0.035 nan 8.230 nan 0.000 0.467 66 P HA 0.067 nan 4.420 nan 0.000 0.273 66 P C 0.035 177.243 177.300 -0.154 0.000 1.250 66 P CA -0.356 62.678 63.100 -0.110 0.000 0.793 66 P CB 0.643 32.321 31.700 -0.037 0.000 1.011 67 E N 0.139 120.309 120.200 -0.051 0.000 2.058 67 E HA -0.235 4.116 4.350 0.002 0.000 0.194 67 E C 1.795 178.384 176.600 -0.019 0.000 0.997 67 E CA 1.954 58.330 56.400 -0.040 0.000 0.801 67 E CB -1.289 28.408 29.700 -0.005 0.000 0.746 67 E HN 0.675 nan 8.360 nan 0.000 0.450 68 H N -0.305 118.753 119.070 -0.020 0.000 2.421 68 H HA 0.081 4.638 4.556 0.002 0.000 0.298 68 H C 1.677 177.051 175.328 0.077 0.000 1.087 68 H CA 1.463 57.513 56.048 0.005 0.000 1.330 68 H CB -0.185 29.567 29.762 -0.017 0.000 1.388 68 H HN 0.176 nan 8.280 nan 0.000 0.526 69 E N 0.859 120.678 120.200 -0.634 0.000 2.152 69 E HA -0.094 4.257 4.350 0.002 0.000 0.192 69 E C 1.958 178.562 176.600 0.007 0.000 0.983 69 E CA 0.681 56.926 56.400 -0.258 0.000 0.818 69 E CB 0.070 29.619 29.700 -0.252 0.000 0.758 69 E HN 0.562 nan 8.360 nan 0.000 0.467 70 K N -0.027 120.320 120.400 -0.089 0.000 2.057 70 K HA -0.181 4.140 4.320 0.002 0.000 0.206 70 K C 2.152 178.836 176.600 0.140 0.000 1.050 70 K CA 1.262 57.531 56.287 -0.029 0.000 0.935 70 K CB -0.227 32.153 32.500 -0.201 0.000 0.715 70 K HN 0.146 nan 8.250 nan 0.000 0.439 71 H N 1.394 120.451 119.070 -0.022 0.000 2.290 71 H HA -0.100 4.457 4.556 0.002 0.000 0.298 71 H C 1.824 177.100 175.328 -0.087 0.000 1.087 71 H CA 1.974 57.982 56.048 -0.067 0.000 1.291 71 H CB -0.229 29.445 29.762 -0.146 0.000 1.369 71 H HN 0.068 nan 8.280 nan 0.000 0.492 72 I N -0.674 119.812 120.570 -0.140 0.000 2.099 72 I HA -0.296 3.875 4.170 0.002 0.000 0.239 72 I C 2.216 178.313 176.117 -0.033 0.000 1.066 72 I CA 1.689 62.862 61.300 -0.212 0.000 1.324 72 I CB -0.505 37.463 38.000 -0.054 0.000 1.037 72 I HN 0.247 nan 8.210 nan 0.000 0.401 73 F N 1.282 121.240 119.950 0.013 0.000 2.046 73 F HA -0.281 4.247 4.527 0.002 0.000 0.297 73 F C 2.419 178.152 175.800 -0.112 0.000 1.123 73 F CA 1.747 59.682 58.000 -0.108 0.000 1.199 73 F CB -0.220 38.550 39.000 -0.383 0.000 0.972 73 F HN -0.090 nan 8.300 nan 0.000 0.474 74 I N -0.022 120.593 120.570 0.075 0.000 2.208 74 I HA -0.289 3.883 4.170 0.002 0.000 0.245 74 I C 2.491 178.533 176.117 -0.126 0.000 1.097 74 I CA 1.596 62.872 61.300 -0.040 0.000 1.363 74 I CB -1.383 36.685 38.000 0.113 0.000 1.051 74 I HN 0.179 nan 8.210 nan 0.000 0.413 75 S N 0.740 116.354 115.700 -0.144 0.000 2.368 75 S HA -0.202 4.269 4.470 0.002 0.000 0.225 75 S C 1.757 176.448 174.600 0.152 0.000 1.030 75 S CA 1.632 59.819 58.200 -0.022 0.000 0.999 75 S CB -0.414 62.614 63.200 -0.288 0.000 0.844 75 S HN 0.473 nan 8.310 nan 0.000 0.459 76 N N 1.413 120.118 118.700 0.008 0.000 2.069 76 N HA -0.086 4.655 4.740 0.002 0.000 0.191 76 N C 1.648 177.083 175.510 -0.125 0.000 1.031 76 N CA 0.988 54.072 53.050 0.057 0.000 0.852 76 N CB -0.508 37.942 38.487 -0.062 0.000 1.018 76 N HN 0.236 nan 8.380 nan 0.000 0.423 77 L N 1.022 122.033 121.223 -0.353 0.000 2.083 77 L HA -0.056 4.285 4.340 0.002 0.000 0.209 77 L C 1.873 178.538 176.870 -0.340 0.000 1.083 77 L CA 1.702 56.283 54.840 -0.431 0.000 0.752 77 L CB -0.497 41.232 42.059 -0.550 0.000 0.899 77 L HN 0.140 nan 8.230 nan 0.000 0.433 78 K N -1.887 118.396 120.400 -0.195 0.000 2.025 78 K HA -0.221 4.100 4.320 0.002 0.000 0.207 78 K C 2.151 178.692 176.600 -0.099 0.000 1.049 78 K CA 1.586 57.795 56.287 -0.130 0.000 0.933 78 K CB -0.505 31.977 32.500 -0.030 0.000 0.714 78 K HN 0.255 nan 8.250 nan 0.000 0.438 79 Y N 2.683 122.841 120.300 -0.236 0.000 2.128 79 Y HA -0.262 4.289 4.550 0.002 0.000 0.284 79 Y C 2.142 177.783 175.900 -0.432 0.000 1.154 79 Y CA 1.551 59.418 58.100 -0.388 0.000 1.149 79 Y CB -0.453 37.688 38.460 -0.531 0.000 0.976 79 Y HN 0.128 nan 8.280 nan 0.000 0.505 80 Q N -1.262 118.258 119.800 -0.466 0.000 2.096 80 Q HA -0.185 4.156 4.340 0.002 0.000 0.204 80 Q C 2.113 177.801 176.000 -0.520 0.000 0.982 80 Q CA 2.343 57.803 55.803 -0.573 0.000 0.850 80 Q CB -0.350 28.090 28.738 -0.497 0.000 0.901 80 Q HN 0.406 nan 8.270 nan 0.000 0.422 81 T N 1.528 115.713 114.554 -0.614 0.000 2.788 81 T HA -0.146 4.205 4.350 0.002 0.000 0.268 81 T C 1.789 176.472 174.700 -0.029 0.000 1.044 81 T CA 1.169 63.091 62.100 -0.296 0.000 1.139 81 T CB -0.233 68.546 68.868 -0.148 0.000 0.867 81 T HN 0.221 nan 8.240 nan 0.000 0.454 82 L N 0.879 122.050 121.223 -0.088 0.000 1.988 82 L HA 0.036 4.377 4.340 0.002 0.000 0.207 82 L C 2.221 179.066 176.870 -0.042 0.000 1.071 82 L CA 1.566 56.383 54.840 -0.039 0.000 0.744 82 L CB -0.640 41.390 42.059 -0.049 0.000 0.893 82 L HN 0.186 nan 8.230 nan 0.000 0.433 83 L N -0.113 121.011 121.223 -0.165 0.000 2.021 83 L HA -0.278 4.064 4.340 0.002 0.000 0.215 83 L C 2.251 179.229 176.870 0.180 0.000 1.074 83 L CA 1.681 56.462 54.840 -0.098 0.000 0.760 83 L CB -0.946 40.834 42.059 -0.464 0.000 0.889 83 L HN 0.365 nan 8.230 nan 0.000 0.433 84 D N -0.803 119.793 120.400 0.327 0.000 2.269 84 D HA -0.092 4.549 4.640 0.002 0.000 0.208 84 D C 2.360 178.762 176.300 0.170 0.000 0.963 84 D CA 0.766 54.974 54.000 0.347 0.000 0.864 84 D CB 0.144 41.273 40.800 0.548 0.000 0.936 84 D HN 0.180 nan 8.370 nan 0.000 0.505 85 S N 0.113 115.889 115.700 0.127 0.000 2.368 85 S HA -0.049 4.422 4.470 0.002 0.000 0.224 85 S C 2.135 176.733 174.600 -0.004 0.000 1.029 85 S CA 0.458 58.692 58.200 0.056 0.000 0.988 85 S CB 0.072 63.304 63.200 0.053 0.000 0.838 85 S HN 0.301 nan 8.310 nan 0.000 0.462 86 I N 1.382 121.956 120.570 0.007 0.000 2.252 86 I HA -0.143 4.028 4.170 0.002 0.000 0.245 86 I C 2.539 178.592 176.117 -0.106 0.000 1.102 86 I CA 0.929 62.206 61.300 -0.039 0.000 1.385 86 I CB -0.320 37.703 38.000 0.038 0.000 1.064 86 I HN 0.215 nan 8.210 nan 0.000 0.414 87 Q N 0.689 120.479 119.800 -0.018 0.000 2.291 87 Q HA -0.096 4.245 4.340 0.002 0.000 0.205 87 Q C 2.232 178.087 176.000 -0.242 0.000 0.970 87 Q CA 1.451 57.200 55.803 -0.089 0.000 0.876 87 Q CB -0.476 28.314 28.738 0.087 0.000 0.935 87 Q HN 0.609 nan 8.270 nan 0.000 0.455 88 G N 1.493 110.193 108.800 -0.168 0.000 2.394 88 G HA2 -0.250 3.711 3.960 0.002 0.000 0.215 88 G HA3 -0.250 3.711 3.960 0.002 0.000 0.215 88 G C 1.551 176.306 174.900 -0.242 0.000 1.165 88 G CA 0.805 45.785 45.100 -0.200 0.000 0.784 88 G HN 0.429 nan 8.290 nan 0.000 0.535 89 R N -0.350 120.009 120.500 -0.236 0.000 2.146 89 R HA 0.251 4.592 4.340 0.002 0.000 0.206 89 R C 2.357 178.447 176.300 -0.350 0.000 1.049 89 R CA 1.132 57.084 56.100 -0.247 0.000 1.029 89 R CB -0.519 29.668 30.300 -0.188 0.000 0.949 89 R HN 0.146 nan 8.270 nan 0.000 0.471 90 S N 2.209 117.609 115.700 -0.501 0.000 2.359 90 S HA -0.030 4.441 4.470 0.002 0.000 0.224 90 S C -0.972 173.220 174.600 -0.680 0.000 1.035 90 S CA 1.408 59.118 58.200 -0.816 0.000 1.018 90 S CB -0.885 61.344 63.200 -1.619 0.000 0.876 90 S HN 0.291 nan 8.310 nan 0.000 0.448 91 P HA -0.022 nan 4.420 nan 0.000 0.217 91 P C 1.081 178.212 177.300 -0.282 0.000 1.150 91 P CA 0.928 63.752 63.100 -0.459 0.000 0.832 91 P CB -0.073 31.073 31.700 -0.924 0.000 0.787 92 N N -0.916 117.608 118.700 -0.294 0.000 2.106 92 N HA -0.081 4.660 4.740 0.002 0.000 0.188 92 N C 1.709 177.130 175.510 -0.149 0.000 1.029 92 N CA 1.037 53.975 53.050 -0.187 0.000 0.848 92 N CB -1.012 37.370 38.487 -0.174 0.000 1.007 92 N HN -0.019 nan 8.380 nan 0.000 0.423 93 V N 1.054 120.860 119.914 -0.181 0.000 2.379 93 V HA -0.066 4.055 4.120 0.002 0.000 0.245 93 V C 2.246 178.281 176.094 -0.099 0.000 1.044 93 V CA 1.739 63.954 62.300 -0.142 0.000 1.036 93 V CB -0.717 31.013 31.823 -0.156 0.000 0.664 93 V HN 0.280 nan 8.190 nan 0.000 0.453 94 A N -0.561 122.200 122.820 -0.097 0.000 1.887 94 A HA 0.105 4.426 4.320 0.002 0.000 0.212 94 A C 2.118 179.731 177.584 0.048 0.000 1.198 94 A CA 1.041 53.087 52.037 0.015 0.000 0.628 94 A CB -0.244 18.840 19.000 0.140 0.000 0.847 94 A HN 0.450 nan 8.150 nan 0.000 0.449 95 L N -1.252 119.999 121.223 0.046 0.000 2.168 95 L HA 0.036 4.377 4.340 0.002 0.000 0.203 95 L C 2.354 179.285 176.870 0.101 0.000 1.078 95 L CA 0.194 55.101 54.840 0.112 0.000 0.780 95 L CB -0.490 41.680 42.059 0.185 0.000 0.939 95 L HN 0.278 nan 8.230 nan 0.000 0.451 96 L N 1.113 122.353 121.223 0.029 0.000 2.021 96 L HA -0.169 4.172 4.340 0.002 0.000 0.215 96 L C -0.409 176.476 176.870 0.026 0.000 1.074 96 L CA 2.343 57.195 54.840 0.019 0.000 0.760 96 L CB -1.539 40.505 42.059 -0.025 0.000 0.889 96 L HN 0.121 nan 8.230 nan 0.000 0.433 97 P HA -0.088 nan 4.420 nan 0.000 0.231 97 P C 1.408 178.843 177.300 0.225 0.000 1.158 97 P CA 1.158 64.192 63.100 -0.109 0.000 0.763 97 P CB 0.056 31.658 31.700 -0.164 0.000 0.805 98 L N -2.534 118.796 121.223 0.177 0.000 2.638 98 L HA 0.212 4.553 4.340 0.002 0.000 0.232 98 L C 1.004 177.946 176.870 0.121 0.000 1.099 98 L CA -0.254 54.672 54.840 0.143 0.000 0.883 98 L CB -0.046 41.943 42.059 -0.118 0.000 1.136 98 L HN -0.135 nan 8.230 nan 0.000 0.492 99 I N 0.786 121.417 120.570 0.102 0.000 2.648 99 I HA -0.064 4.108 4.170 0.002 0.000 0.284 99 I C 0.991 177.096 176.117 -0.020 0.000 1.153 99 I CA 0.428 61.687 61.300 -0.069 0.000 1.426 99 I CB 1.117 39.063 38.000 -0.090 0.000 1.381 99 I HN 0.160 nan 8.210 nan 0.000 0.571 100 S N 5.863 121.512 115.700 -0.084 0.000 2.819 100 S HA 0.373 4.844 4.470 0.002 0.000 0.249 100 S C -0.056 174.513 174.600 -0.052 0.000 1.030 100 S CA -0.558 57.629 58.200 -0.021 0.000 1.052 100 S CB -0.356 62.871 63.200 0.045 0.000 1.017 100 S HN 0.565 nan 8.310 nan 0.000 0.576 101 I N -2.757 117.760 120.570 -0.088 0.000 2.533 101 I HA 0.577 4.748 4.170 0.002 0.000 0.290 101 I C -2.715 173.363 176.117 -0.064 0.000 1.056 101 I CA -2.839 58.419 61.300 -0.070 0.000 1.057 101 I CB 1.938 39.913 38.000 -0.043 0.000 1.240 101 I HN -0.290 nan 8.210 nan 0.000 0.423 102 P HA -0.273 nan 4.420 nan 0.000 0.214 102 P C 1.413 178.729 177.300 0.027 0.000 1.172 102 P CA 2.012 65.067 63.100 -0.076 0.000 0.925 102 P CB -0.007 31.578 31.700 -0.192 0.000 0.793 103 E N -0.129 120.118 120.200 0.079 0.000 2.130 103 E HA -0.221 4.130 4.350 0.002 0.000 0.196 103 E C 1.983 178.708 176.600 0.209 0.000 0.998 103 E CA 1.418 57.955 56.400 0.228 0.000 0.806 103 E CB -1.356 28.503 29.700 0.265 0.000 0.738 103 E HN 0.179 nan 8.360 nan 0.000 0.459 104 L N 1.697 122.927 121.223 0.011 0.000 2.072 104 L HA -0.085 4.256 4.340 0.002 0.000 0.205 104 L C 2.591 179.458 176.870 -0.005 0.000 1.079 104 L CA 2.220 56.940 54.840 -0.199 0.000 0.752 104 L CB -0.633 41.138 42.059 -0.482 0.000 0.906 104 L HN 0.219 nan 8.230 nan 0.000 0.436 105 E N -1.098 119.104 120.200 0.004 0.000 2.038 105 E HA -0.254 4.097 4.350 0.002 0.000 0.195 105 E C 1.853 178.511 176.600 0.097 0.000 1.000 105 E CA 2.185 58.608 56.400 0.039 0.000 0.803 105 E CB -0.167 29.552 29.700 0.032 0.000 0.750 105 E HN 0.548 nan 8.360 nan 0.000 0.448 106 T N 1.048 115.706 114.554 0.173 0.000 2.746 106 T HA -0.204 4.147 4.350 0.002 0.000 0.267 106 T C 1.255 176.082 174.700 0.213 0.000 1.039 106 T CA 1.290 63.515 62.100 0.210 0.000 1.142 106 T CB -0.632 68.442 68.868 0.343 0.000 0.866 106 T HN 0.468 nan 8.240 nan 0.000 0.444 107 W N 1.839 123.221 121.300 0.135 0.000 2.318 107 W HA -0.232 4.429 4.660 0.002 0.000 0.313 107 W C 1.835 178.491 176.519 0.230 0.000 1.221 107 W CA 0.870 58.316 57.345 0.168 0.000 1.266 107 W CB -0.550 29.017 29.460 0.177 0.000 1.150 107 W HN 0.053 nan 8.180 nan 0.000 0.496 108 V N 1.642 121.502 119.914 -0.090 0.000 2.332 108 V HA -0.324 3.797 4.120 0.002 0.000 0.248 108 V C 2.258 178.243 176.094 -0.181 0.000 1.055 108 V CA 2.491 64.732 62.300 -0.098 0.000 1.038 108 V CB -0.945 30.905 31.823 0.044 0.000 0.651 108 V HN 0.217 nan 8.190 nan 0.000 0.450 109 E N -0.360 119.779 120.200 -0.101 0.000 2.106 109 E HA -0.163 4.188 4.350 0.002 0.000 0.192 109 E C 2.262 178.819 176.600 -0.072 0.000 0.984 109 E CA 1.673 58.022 56.400 -0.086 0.000 0.806 109 E CB -0.303 29.377 29.700 -0.033 0.000 0.750 109 E HN 0.588 nan 8.360 nan 0.000 0.458 110 T N 0.815 115.319 114.554 -0.083 0.000 2.737 110 T HA -0.168 4.183 4.350 0.002 0.000 0.265 110 T C 1.238 175.880 174.700 -0.098 0.000 1.038 110 T CA 1.122 63.217 62.100 -0.008 0.000 1.144 110 T CB -0.329 68.570 68.868 0.052 0.000 0.866 110 T HN 0.356 nan 8.240 nan 0.000 0.434 111 W N 2.693 123.533 121.300 -0.767 0.000 2.333 111 W HA -0.087 4.574 4.660 0.002 0.000 0.316 111 W C 2.579 178.781 176.519 -0.528 0.000 1.215 111 W CA 0.998 57.788 57.345 -0.926 0.000 1.278 111 W CB -1.223 27.466 29.460 -1.284 0.000 1.154 111 W HN 0.262 nan 8.180 nan 0.000 0.486 112 A N 0.128 122.683 122.820 -0.441 0.000 1.883 112 A HA -0.228 4.093 4.320 0.002 0.000 0.217 112 A C 2.112 179.561 177.584 -0.225 0.000 1.186 112 A CA 1.873 53.648 52.037 -0.436 0.000 0.624 112 A CB -1.688 17.095 19.000 -0.362 0.000 0.822 112 A HN 0.446 nan 8.150 nan 0.000 0.444 113 F N 1.383 121.199 119.950 -0.223 0.000 2.095 113 F HA -0.191 4.337 4.527 0.002 0.000 0.298 113 F C 2.665 178.369 175.800 -0.160 0.000 1.104 113 F CA 1.851 59.759 58.000 -0.154 0.000 1.232 113 F CB -0.742 38.201 39.000 -0.095 0.000 0.987 113 F HN 0.257 nan 8.300 nan 0.000 0.475 114 S N 0.020 115.497 115.700 -0.372 0.000 2.374 114 S HA -0.223 4.248 4.470 0.002 0.000 0.227 114 S C 2.002 176.212 174.600 -0.651 0.000 1.037 114 S CA 1.664 59.602 58.200 -0.436 0.000 1.024 114 S CB -0.580 62.626 63.200 0.010 0.000 0.861 114 S HN 0.578 nan 8.310 nan 0.000 0.456 115 E N 0.751 120.673 120.200 -0.463 0.000 2.106 115 E HA -0.096 4.255 4.350 0.002 0.000 0.192 115 E C 2.456 178.860 176.600 -0.326 0.000 0.984 115 E CA 1.627 57.788 56.400 -0.399 0.000 0.806 115 E CB -1.021 28.544 29.700 -0.224 0.000 0.750 115 E HN 0.923 nan 8.360 nan 0.000 0.458 116 T N -0.316 114.027 114.554 -0.352 0.000 2.915 116 T HA -0.077 4.274 4.350 0.002 0.000 0.269 116 T C 1.927 176.420 174.700 -0.345 0.000 1.071 116 T CA 0.501 62.438 62.100 -0.272 0.000 1.132 116 T CB -0.090 68.651 68.868 -0.211 0.000 0.878 116 T HN -0.044 nan 8.240 nan 0.000 0.479 117 I N 1.692 121.923 120.570 -0.565 0.000 2.252 117 I HA -0.082 4.089 4.170 0.002 0.000 0.245 117 I C 2.449 178.331 176.117 -0.391 0.000 1.102 117 I CA 1.343 62.273 61.300 -0.618 0.000 1.385 117 I CB -1.400 36.036 38.000 -0.939 0.000 1.064 117 I HN 0.489 nan 8.210 nan 0.000 0.414 118 H N 0.226 119.088 119.070 -0.347 0.000 2.321 118 H HA -0.109 4.448 4.556 0.002 0.000 0.300 118 H C 2.473 177.522 175.328 -0.465 0.000 1.087 118 H CA 1.378 57.242 56.048 -0.307 0.000 1.319 118 H CB 0.128 29.827 29.762 -0.106 0.000 1.379 118 H HN 0.246 nan 8.280 nan 0.000 0.501 119 S N 0.658 116.333 115.700 -0.042 0.000 2.370 119 S HA -0.147 4.324 4.470 0.002 0.000 0.226 119 S C 2.027 176.645 174.600 0.031 0.000 1.033 119 S CA 1.062 59.322 58.200 0.101 0.000 1.011 119 S CB -0.146 63.116 63.200 0.103 0.000 0.852 119 S HN 0.389 nan 8.310 nan 0.000 0.457 120 R N 1.415 121.869 120.500 -0.077 0.000 2.081 120 R HA -0.075 4.266 4.340 0.002 0.000 0.235 120 R C 2.811 179.098 176.300 -0.020 0.000 1.131 120 R CA 1.583 57.650 56.100 -0.056 0.000 0.960 120 R CB -0.577 29.642 30.300 -0.135 0.000 0.856 120 R HN 0.582 nan 8.270 nan 0.000 0.436 121 S N 0.035 115.666 115.700 -0.117 0.000 2.399 121 S HA -0.166 4.305 4.470 0.002 0.000 0.231 121 S C 1.765 176.396 174.600 0.051 0.000 1.022 121 S CA 0.890 59.080 58.200 -0.017 0.000 0.983 121 S CB -0.451 62.776 63.200 0.045 0.000 0.803 121 S HN 0.255 nan 8.310 nan 0.000 0.480 122 Y N 2.529 122.935 120.300 0.177 0.000 2.145 122 Y HA -0.009 4.542 4.550 0.002 0.000 0.286 122 Y C 3.159 179.166 175.900 0.178 0.000 1.145 122 Y CA 0.880 59.069 58.100 0.148 0.000 1.148 122 Y CB -1.532 37.016 38.460 0.147 0.000 0.981 122 Y HN 0.256 nan 8.280 nan 0.000 0.507 123 T N -0.943 113.843 114.554 0.386 0.000 2.720 123 T HA -0.257 4.094 4.350 0.002 0.000 0.268 123 T C 1.865 176.732 174.700 0.278 0.000 1.037 123 T CA 1.760 64.098 62.100 0.397 0.000 1.144 123 T CB -0.531 68.498 68.868 0.267 0.000 0.864 123 T HN 0.561 nan 8.240 nan 0.000 0.444 124 H N 0.272 119.417 119.070 0.125 0.000 2.422 124 H HA -0.027 4.530 4.556 0.002 0.000 0.298 124 H C 2.171 177.547 175.328 0.079 0.000 1.098 124 H CA 1.258 57.357 56.048 0.085 0.000 1.315 124 H CB -0.164 29.635 29.762 0.061 0.000 1.382 124 H HN 0.360 nan 8.280 nan 0.000 0.523 125 I N 0.329 120.929 120.570 0.051 0.000 2.235 125 I HA -0.238 3.933 4.170 0.002 0.000 0.241 125 I C 2.591 178.673 176.117 -0.058 0.000 1.085 125 I CA 0.712 61.990 61.300 -0.035 0.000 1.378 125 I CB -0.155 37.898 38.000 0.089 0.000 1.076 125 I HN 0.184 nan 8.210 nan 0.000 0.415 126 I N 1.208 121.772 120.570 -0.010 0.000 2.151 126 I HA -0.328 3.843 4.170 0.002 0.000 0.243 126 I C 2.593 178.674 176.117 -0.060 0.000 1.080 126 I CA 1.692 62.940 61.300 -0.087 0.000 1.339 126 I CB -0.523 37.376 38.000 -0.169 0.000 1.039 126 I HN 0.322 nan 8.210 nan 0.000 0.409 127 R N 0.777 121.289 120.500 0.019 0.000 2.316 127 R HA -0.025 4.317 4.340 0.002 0.000 0.202 127 R C 1.175 177.459 176.300 -0.027 0.000 1.029 127 R CA 1.015 57.132 56.100 0.028 0.000 1.018 127 R CB -0.632 29.720 30.300 0.087 0.000 0.888 127 R HN 0.481 nan 8.270 nan 0.000 0.471 128 N N 0.621 119.270 118.700 -0.085 0.000 2.236 128 N HA 0.093 4.834 4.740 0.002 0.000 0.196 128 N C 1.199 176.647 175.510 -0.103 0.000 1.114 128 N CA 0.570 53.556 53.050 -0.107 0.000 0.859 128 N CB 0.561 38.934 38.487 -0.189 0.000 0.982 128 N HN 0.401 nan 8.380 nan 0.000 0.493 129 I N -3.952 116.541 120.570 -0.130 0.000 4.197 129 I HA 0.252 4.423 4.170 0.002 0.000 0.307 129 I C 0.643 176.692 176.117 -0.114 0.000 1.236 129 I CA -0.089 61.113 61.300 -0.162 0.000 1.321 129 I CB 0.157 37.942 38.000 -0.359 0.000 1.309 129 I HN -0.318 nan 8.210 nan 0.000 0.450 130 V N 1.970 121.807 119.914 -0.129 0.000 3.134 130 V HA 0.325 4.446 4.120 0.002 0.000 0.313 130 V C 0.771 176.865 176.094 0.000 0.000 1.069 130 V CA 0.072 62.345 62.300 -0.045 0.000 1.048 130 V CB 1.672 33.441 31.823 -0.089 0.000 1.119 130 V HN 0.329 nan 8.190 nan 0.000 0.461 131 N N 1.051 119.767 118.700 0.027 0.000 2.240 131 N HA 0.039 4.780 4.740 0.002 0.000 0.187 131 N C -0.141 175.388 175.510 0.031 0.000 1.042 131 N CA 0.738 53.805 53.050 0.028 0.000 0.861 131 N CB 0.062 38.569 38.487 0.033 0.000 1.026 131 N HN 0.697 nan 8.380 nan 0.000 0.441 132 D N 0.023 120.443 120.400 0.035 0.000 2.473 132 D HA 0.258 4.899 4.640 0.002 0.000 0.226 132 D C -2.067 174.266 176.300 0.055 0.000 1.089 132 D CA -2.386 51.642 54.000 0.047 0.000 0.883 132 D CB 1.226 42.053 40.800 0.046 0.000 1.029 132 D HN -0.037 nan 8.370 nan 0.000 0.517 133 P HA -0.131 nan 4.420 nan 0.000 0.218 133 P C 1.198 178.620 177.300 0.202 0.000 1.146 133 P CA 0.866 64.036 63.100 0.117 0.000 0.813 133 P CB 0.385 32.246 31.700 0.269 0.000 0.778 134 S N -0.479 115.342 115.700 0.201 0.000 2.370 134 S HA -0.150 4.321 4.470 0.002 0.000 0.226 134 S C 1.974 176.655 174.600 0.135 0.000 1.033 134 S CA 1.664 59.986 58.200 0.204 0.000 1.011 134 S CB -1.400 61.876 63.200 0.126 0.000 0.852 134 S HN 0.138 nan 8.310 nan 0.000 0.457 135 V N 0.396 120.354 119.914 0.073 0.000 2.332 135 V HA -0.144 3.977 4.120 0.002 0.000 0.248 135 V C 2.044 178.148 176.094 0.017 0.000 1.055 135 V CA 1.692 64.019 62.300 0.046 0.000 1.038 135 V CB -1.347 30.497 31.823 0.035 0.000 0.651 135 V HN 0.349 nan 8.190 nan 0.000 0.450 136 V N -0.169 119.713 119.914 -0.054 0.000 2.244 136 V HA -0.155 3.966 4.120 0.002 0.000 0.244 136 V C 2.431 178.432 176.094 -0.155 0.000 1.042 136 V CA 2.429 64.627 62.300 -0.169 0.000 1.006 136 V CB -0.993 30.606 31.823 -0.375 0.000 0.641 136 V HN 0.452 nan 8.190 nan 0.000 0.446 137 F N 0.872 120.833 119.950 0.018 0.000 2.161 137 F HA -0.172 4.356 4.527 0.002 0.000 0.300 137 F C 2.311 178.121 175.800 0.017 0.000 1.089 137 F CA 1.634 59.644 58.000 0.016 0.000 1.282 137 F CB -0.770 38.241 39.000 0.018 0.000 1.010 137 F HN 0.225 nan 8.300 nan 0.000 0.485 138 D N -0.262 120.251 120.400 0.188 0.000 2.144 138 D HA -0.172 4.469 4.640 0.002 0.000 0.200 138 D C 1.870 178.219 176.300 0.081 0.000 0.978 138 D CA 1.382 55.453 54.000 0.117 0.000 0.833 138 D CB -0.557 40.298 40.800 0.091 0.000 0.961 138 D HN 0.257 nan 8.370 nan 0.000 0.470 139 D N 0.375 120.813 120.400 0.064 0.000 2.178 139 D HA -0.076 4.565 4.640 0.002 0.000 0.201 139 D C 2.113 178.442 176.300 0.050 0.000 0.980 139 D CA 0.385 54.416 54.000 0.052 0.000 0.842 139 D CB -0.138 40.691 40.800 0.048 0.000 0.948 139 D HN 0.150 nan 8.370 nan 0.000 0.472 140 I N 0.003 120.605 120.570 0.052 0.000 2.315 140 I HA -0.272 3.899 4.170 0.002 0.000 0.251 140 I C 2.253 178.396 176.117 0.043 0.000 1.125 140 I CA 1.170 62.498 61.300 0.048 0.000 1.392 140 I CB -0.240 37.802 38.000 0.070 0.000 1.065 140 I HN 0.123 nan 8.210 nan 0.000 0.424 141 V N -2.862 117.082 119.914 0.049 0.000 2.949 141 V HA -0.018 4.103 4.120 0.002 0.000 0.245 141 V C 2.239 178.348 176.094 0.025 0.000 1.086 141 V CA 1.275 63.596 62.300 0.034 0.000 1.097 141 V CB -0.816 31.029 31.823 0.037 0.000 0.762 141 V HN 0.450 nan 8.190 nan 0.000 0.470 142 T N -2.044 112.528 114.554 0.030 0.000 3.035 142 T HA 0.040 4.391 4.350 0.002 0.000 0.259 142 T C 1.121 175.832 174.700 0.019 0.000 1.078 142 T CA 0.462 62.576 62.100 0.024 0.000 1.132 142 T CB -0.702 68.184 68.868 0.030 0.000 0.900 142 T HN 0.474 nan 8.240 nan 0.000 0.480 143 N N 2.458 121.171 118.700 0.022 0.000 2.411 143 N HA -0.057 4.684 4.740 0.002 0.000 0.265 143 N C 0.854 176.353 175.510 -0.019 0.000 1.266 143 N CA 0.265 53.323 53.050 0.013 0.000 0.889 143 N CB 0.727 39.230 38.487 0.027 0.000 1.069 143 N HN 0.509 nan 8.380 nan 0.000 0.476 144 E N 2.692 122.875 120.200 -0.028 0.000 2.150 144 E HA -0.194 4.157 4.350 0.002 0.000 0.193 144 E C 1.153 177.704 176.600 -0.080 0.000 0.985 144 E CA 0.811 57.186 56.400 -0.042 0.000 0.814 144 E CB 0.165 29.849 29.700 -0.027 0.000 0.752 144 E HN 0.651 nan 8.360 nan 0.000 0.466 145 Q N 0.670 120.380 119.800 -0.151 0.000 2.046 145 Q HA -0.090 4.251 4.340 0.002 0.000 0.200 145 Q C 2.383 178.298 176.000 -0.141 0.000 0.975 145 Q CA 1.057 56.738 55.803 -0.204 0.000 0.836 145 Q CB -0.229 28.163 28.738 -0.576 0.000 0.896 145 Q HN 0.397 nan 8.270 nan 0.000 0.428 146 I N 0.957 121.449 120.570 -0.130 0.000 2.252 146 I HA -0.258 3.913 4.170 0.002 0.000 0.245 146 I C 2.252 178.304 176.117 -0.107 0.000 1.102 146 I CA 0.880 62.074 61.300 -0.177 0.000 1.385 146 I CB -0.284 37.666 38.000 -0.084 0.000 1.064 146 I HN 0.143 nan 8.210 nan 0.000 0.414 147 Q N 0.813 120.576 119.800 -0.062 0.000 2.297 147 Q HA -0.221 4.120 4.340 0.002 0.000 0.208 147 Q C 2.014 177.990 176.000 -0.040 0.000 0.981 147 Q CA 1.278 57.059 55.803 -0.037 0.000 0.876 147 Q CB -0.388 28.337 28.738 -0.022 0.000 0.921 147 Q HN 0.477 nan 8.270 nan 0.000 0.446 148 K N 0.131 120.496 120.400 -0.057 0.000 2.365 148 K HA -0.063 4.258 4.320 0.002 0.000 0.199 148 K C 1.488 178.060 176.600 -0.047 0.000 1.045 148 K CA 0.513 56.773 56.287 -0.046 0.000 0.962 148 K CB 0.317 32.790 32.500 -0.046 0.000 0.759 148 K HN -0.076 nan 8.250 nan 0.000 0.469 149 R N -0.659 119.799 120.500 -0.070 0.000 2.146 149 R HA 0.209 4.550 4.340 0.002 0.000 0.206 149 R C 1.926 178.226 176.300 -0.000 0.000 1.049 149 R CA 0.905 56.979 56.100 -0.043 0.000 1.029 149 R CB -0.275 29.982 30.300 -0.073 0.000 0.949 149 R HN 0.117 nan 8.270 nan 0.000 0.471 150 A N 1.916 124.734 122.820 -0.004 0.000 1.851 150 A HA -0.223 4.098 4.320 0.002 0.000 0.216 150 A C 1.934 179.529 177.584 0.019 0.000 1.195 150 A CA 1.971 54.015 52.037 0.010 0.000 0.622 150 A CB -0.600 18.402 19.000 0.003 0.000 0.831 150 A HN 0.392 nan 8.150 nan 0.000 0.444 151 E N 0.811 121.014 120.200 0.005 0.000 2.160 151 E HA -0.123 4.228 4.350 0.002 0.000 0.195 151 E C 1.901 178.498 176.600 -0.005 0.000 0.991 151 E CA 1.869 58.270 56.400 0.000 0.000 0.810 151 E CB -1.278 28.416 29.700 -0.010 0.000 0.742 151 E HN 0.422 nan 8.360 nan 0.000 0.466 152 G N 1.245 110.048 108.800 0.004 0.000 2.394 152 G HA2 -0.125 3.836 3.960 0.002 0.000 0.215 152 G HA3 -0.125 3.836 3.960 0.002 0.000 0.215 152 G C 1.887 176.835 174.900 0.080 0.000 1.165 152 G CA 1.047 46.155 45.100 0.013 0.000 0.784 152 G HN 0.305 nan 8.290 nan 0.000 0.535 153 I N 1.743 122.371 120.570 0.096 0.000 2.163 153 I HA -0.170 4.001 4.170 0.002 0.000 0.240 153 I C 3.163 179.381 176.117 0.168 0.000 1.081 153 I CA 1.547 62.929 61.300 0.137 0.000 1.353 153 I CB -0.261 37.787 38.000 0.081 0.000 1.054 153 I HN 0.275 nan 8.210 nan 0.000 0.407 154 S N 0.493 116.282 115.700 0.148 0.000 2.419 154 S HA -0.187 4.284 4.470 0.002 0.000 0.233 154 S C 2.115 176.792 174.600 0.130 0.000 1.016 154 S CA 1.179 59.493 58.200 0.191 0.000 0.974 154 S CB -0.941 62.327 63.200 0.113 0.000 0.786 154 S HN 0.577 nan 8.310 nan 0.000 0.492 155 S N 1.188 116.898 115.700 0.016 0.000 2.383 155 S HA -0.179 4.293 4.470 0.002 0.000 0.229 155 S C 1.675 176.206 174.600 -0.115 0.000 1.030 155 S CA 1.053 59.200 58.200 -0.088 0.000 1.002 155 S CB -1.101 61.977 63.200 -0.205 0.000 0.829 155 S HN 0.556 nan 8.310 nan 0.000 0.467 156 Y N 0.605 120.886 120.300 -0.031 0.000 2.181 156 Y HA -0.035 4.516 4.550 0.002 0.000 0.288 156 Y C 2.438 178.308 175.900 -0.050 0.000 1.146 156 Y CA 1.339 59.389 58.100 -0.084 0.000 1.164 156 Y CB -0.803 37.540 38.460 -0.196 0.000 0.982 156 Y HN 0.214 nan 8.280 nan 0.000 0.515 157 Y N 0.264 120.644 120.300 0.134 0.000 2.109 157 Y HA -0.209 4.342 4.550 0.002 0.000 0.285 157 Y C 2.251 178.171 175.900 0.034 0.000 1.131 157 Y CA 1.314 59.451 58.100 0.062 0.000 1.121 157 Y CB -0.914 37.563 38.460 0.028 0.000 0.987 157 Y HN 0.068 nan 8.280 nan 0.000 0.495 158 D N 0.099 120.620 120.400 0.202 0.000 2.133 158 D HA -0.200 4.441 4.640 0.002 0.000 0.192 158 D C 1.993 178.342 176.300 0.082 0.000 1.001 158 D CA 1.825 55.885 54.000 0.101 0.000 0.844 158 D CB -0.381 40.455 40.800 0.060 0.000 0.944 158 D HN 0.451 nan 8.370 nan 0.000 0.447 159 E N -0.440 119.798 120.200 0.064 0.000 2.110 159 E HA -0.153 4.198 4.350 0.002 0.000 0.193 159 E C 2.033 178.686 176.600 0.087 0.000 0.988 159 E CA 0.279 56.713 56.400 0.057 0.000 0.804 159 E CB -0.076 29.631 29.700 0.013 0.000 0.745 159 E HN 0.115 nan 8.360 nan 0.000 0.458 160 L N 1.028 122.314 121.223 0.105 0.000 2.027 160 L HA -0.141 4.200 4.340 0.002 0.000 0.206 160 L C 1.983 178.920 176.870 0.112 0.000 1.074 160 L CA 1.450 56.357 54.840 0.111 0.000 0.745 160 L CB -0.281 41.851 42.059 0.121 0.000 0.898 160 L HN 0.113 nan 8.230 nan 0.000 0.433 161 I N -0.334 120.300 120.570 0.107 0.000 2.099 161 I HA -0.354 3.817 4.170 0.002 0.000 0.239 161 I C 2.553 178.715 176.117 0.075 0.000 1.066 161 I CA 1.924 63.271 61.300 0.078 0.000 1.324 161 I CB -0.413 37.617 38.000 0.050 0.000 1.037 161 I HN 0.434 nan 8.210 nan 0.000 0.401 162 E N 0.992 121.237 120.200 0.076 0.000 2.038 162 E HA -0.314 4.037 4.350 0.002 0.000 0.195 162 E C 2.354 179.056 176.600 0.169 0.000 1.000 162 E CA 1.767 58.214 56.400 0.079 0.000 0.803 162 E CB -0.178 29.589 29.700 0.112 0.000 0.750 162 E HN 0.359 nan 8.360 nan 0.000 0.448 163 M N 0.100 119.829 119.600 0.214 0.000 2.213 163 M HA -0.145 4.336 4.480 0.002 0.000 0.263 163 M C 1.912 178.368 176.300 0.261 0.000 1.062 163 M CA 1.586 57.051 55.300 0.275 0.000 1.105 163 M CB 0.024 32.717 32.600 0.155 0.000 1.385 163 M HN 0.149 nan 8.290 nan 0.000 0.417 164 T N -0.003 114.666 114.554 0.193 0.000 2.777 164 T HA -0.091 4.260 4.350 0.002 0.000 0.266 164 T C 1.796 176.629 174.700 0.223 0.000 1.040 164 T CA 1.729 63.956 62.100 0.211 0.000 1.141 164 T CB -0.142 68.823 68.868 0.163 0.000 0.868 164 T HN 0.450 nan 8.240 nan 0.000 0.444 165 S N 0.521 116.304 115.700 0.138 0.000 2.359 165 S HA -0.120 4.351 4.470 0.002 0.000 0.224 165 S C 1.767 176.406 174.600 0.065 0.000 1.035 165 S CA 1.230 59.468 58.200 0.063 0.000 1.018 165 S CB -0.553 62.591 63.200 -0.094 0.000 0.876 165 S HN 0.480 nan 8.310 nan 0.000 0.448 166 Y N 0.188 120.583 120.300 0.158 0.000 2.053 166 Y HA -0.217 4.334 4.550 0.002 0.000 0.277 166 Y C 2.259 178.286 175.900 0.212 0.000 1.159 166 Y CA 1.353 59.547 58.100 0.157 0.000 1.125 166 Y CB -0.961 37.594 38.460 0.159 0.000 0.969 166 Y HN 0.420 nan 8.280 nan 0.000 0.492 167 W N 0.422 121.846 121.300 0.207 0.000 2.321 167 W HA -0.243 4.417 4.660 0.001 0.000 0.306 167 W C 2.304 178.899 176.519 0.126 0.000 1.217 167 W CA 2.425 59.843 57.345 0.122 0.000 1.257 167 W CB -0.891 28.589 29.460 0.033 0.000 1.145 167 W HN 0.251 nan 8.180 nan 0.000 0.509 168 H N -0.861 118.239 119.070 0.050 0.000 2.326 168 H HA -0.145 4.412 4.556 0.002 0.000 0.301 168 H C 2.364 177.604 175.328 -0.146 0.000 1.081 168 H CA 1.983 57.906 56.048 -0.208 0.000 1.334 168 H CB -0.327 29.422 29.762 -0.020 0.000 1.385 168 H HN 0.105 nan 8.280 nan 0.000 0.504 169 L N 0.157 121.435 121.223 0.091 0.000 1.973 169 L HA -0.175 4.166 4.340 0.002 0.000 0.208 169 L C 1.969 178.825 176.870 -0.023 0.000 1.073 169 L CA 1.238 56.092 54.840 0.023 0.000 0.746 169 L CB -0.302 41.768 42.059 0.018 0.000 0.891 169 L HN 0.300 nan 8.230 nan 0.000 0.433 170 L N -1.041 120.175 121.223 -0.011 0.000 2.529 170 L HA 0.291 4.632 4.340 0.002 0.000 0.223 170 L C 1.095 177.919 176.870 -0.077 0.000 1.113 170 L CA 0.218 54.969 54.840 -0.149 0.000 0.861 170 L CB -0.736 41.109 42.059 -0.357 0.000 1.012 170 L HN 0.435 nan 8.230 nan 0.000 0.461 171 G N 1.224 110.039 108.800 0.026 0.000 2.855 171 G HA2 -0.273 3.688 3.960 0.002 0.000 0.352 171 G HA3 -0.273 3.688 3.960 0.002 0.000 0.352 171 G C -0.340 174.787 174.900 0.378 0.000 1.415 171 G CA -0.354 44.803 45.100 0.095 0.000 0.871 171 G HN 0.276 nan 8.290 nan 0.000 0.543 172 E N -0.317 120.106 120.200 0.372 0.000 2.416 172 E HA 0.494 4.845 4.350 0.002 0.000 0.254 172 E C 1.052 177.764 176.600 0.187 0.000 1.241 172 E CA 1.015 57.602 56.400 0.312 0.000 0.969 172 E CB 0.375 30.215 29.700 0.233 0.000 0.999 172 E HN 2.390 nan 8.360 nan 0.000 0.481 173 G N 0.164 108.965 108.800 0.002 0.000 2.712 173 G HA2 -0.184 3.777 3.960 0.002 0.000 0.683 173 G HA3 -0.184 3.777 3.960 0.002 0.000 0.683 173 G C -0.599 173.975 174.900 -0.544 0.000 1.320 173 G CA -0.436 44.558 45.100 -0.177 0.000 0.847 173 G HN 0.563 nan 8.290 nan 0.000 0.553 174 T N 2.261 116.551 114.554 -0.440 0.000 2.897 174 T HA 0.642 4.993 4.350 0.002 0.000 0.294 174 T C 0.057 174.426 174.700 -0.552 0.000 1.004 174 T CA 0.075 61.917 62.100 -0.431 0.000 1.106 174 T CB 0.764 69.521 68.868 -0.185 0.000 0.949 174 T HN 0.631 nan 8.240 nan 0.000 0.520 175 H N 0.391 119.459 119.070 -0.004 0.000 2.949 175 H HA 0.498 5.054 4.556 0.001 0.000 0.356 175 H C -0.565 174.764 175.328 0.002 0.000 1.212 175 H CA -0.872 55.181 56.048 0.009 0.000 1.136 175 H CB 1.560 31.337 29.762 0.026 0.000 1.869 175 H HN 0.479 nan 8.280 nan 0.000 0.556 176 T N 1.563 116.213 114.554 0.160 0.000 2.786 176 T HA 0.431 4.782 4.350 0.002 0.000 0.283 176 T C -0.242 174.511 174.700 0.087 0.000 0.992 176 T CA -0.655 61.497 62.100 0.087 0.000 0.954 176 T CB 0.876 69.781 68.868 0.062 0.000 0.934 176 T HN 0.226 nan 8.240 nan 0.000 0.440 177 V N 4.336 124.295 119.914 0.075 0.000 2.398 177 V HA 0.356 4.478 4.120 0.002 0.000 0.282 177 V C -0.041 176.090 176.094 0.062 0.000 1.014 177 V CA -1.111 61.238 62.300 0.081 0.000 0.838 177 V CB 0.826 32.721 31.823 0.121 0.000 1.018 177 V HN 0.967 nan 8.190 nan 0.000 0.432 178 N N 4.125 122.856 118.700 0.051 0.000 2.735 178 N HA -0.224 4.517 4.740 0.002 0.000 0.248 178 N C 1.166 176.696 175.510 0.033 0.000 1.083 178 N CA 1.876 54.949 53.050 0.040 0.000 0.703 178 N CB -1.139 37.373 38.487 0.042 0.000 1.005 178 N HN 1.442 nan 8.380 nan 0.000 0.550 179 G N -1.071 107.749 108.800 0.032 0.000 3.079 179 G HA2 -0.368 3.593 3.960 0.002 0.000 0.214 179 G HA3 -0.368 3.593 3.960 0.002 0.000 0.214 179 G C -0.120 174.793 174.900 0.023 0.000 1.335 179 G CA 0.360 45.475 45.100 0.025 0.000 0.822 179 G HN 0.416 nan 8.290 nan 0.000 0.545 180 K N 1.912 122.326 120.400 0.023 0.000 2.527 180 K HA 0.309 4.630 4.320 0.002 0.000 0.278 180 K C -0.216 176.390 176.600 0.011 0.000 0.981 180 K CA 0.646 56.942 56.287 0.015 0.000 1.009 180 K CB 0.015 32.525 32.500 0.016 0.000 0.895 180 K HN 0.305 nan 8.250 nan 0.000 0.493 181 T N 2.290 116.841 114.554 -0.005 0.000 2.733 181 T HA 0.312 4.663 4.350 0.002 0.000 0.294 181 T C -0.252 174.422 174.700 -0.044 0.000 0.956 181 T CA -0.647 61.444 62.100 -0.014 0.000 0.987 181 T CB 0.751 69.607 68.868 -0.021 0.000 0.920 181 T HN 0.229 nan 8.240 nan 0.000 0.470 182 V N 4.265 124.148 119.914 -0.051 0.000 2.459 182 V HA 0.478 4.599 4.120 0.002 0.000 0.295 182 V C 0.305 176.324 176.094 -0.126 0.000 1.029 182 V CA -0.838 61.388 62.300 -0.122 0.000 0.874 182 V CB 1.900 33.594 31.823 -0.214 0.000 0.985 182 V HN 0.881 nan 8.190 nan 0.000 0.438 183 T N 4.141 118.611 114.554 -0.140 0.000 2.770 183 T HA 0.500 4.851 4.350 0.002 0.000 0.283 183 T C -0.297 174.345 174.700 -0.097 0.000 0.988 183 T CA -0.359 61.657 62.100 -0.139 0.000 0.957 183 T CB 1.410 70.212 68.868 -0.110 0.000 0.930 183 T HN 0.349 nan 8.240 nan 0.000 0.443 184 V N 3.415 123.297 119.914 -0.052 0.000 2.350 184 V HA 0.546 4.667 4.120 0.002 0.000 0.276 184 V C 0.230 176.337 176.094 0.022 0.000 1.028 184 V CA -0.486 61.847 62.300 0.056 0.000 0.860 184 V CB 1.376 33.356 31.823 0.263 0.000 0.990 184 V HN 0.896 nan 8.190 nan 0.000 0.453 185 S N 3.707 119.386 115.700 -0.036 0.000 2.473 185 S HA 0.481 4.952 4.470 0.002 0.000 0.307 185 S C 0.506 174.997 174.600 -0.182 0.000 1.094 185 S CA -0.616 57.536 58.200 -0.080 0.000 1.070 185 S CB 1.588 64.737 63.200 -0.086 0.000 1.019 185 S HN 0.646 nan 8.310 nan 0.000 0.480 186 L N 5.773 126.862 121.223 -0.224 0.000 2.093 186 L HA 0.171 4.512 4.340 0.002 0.000 0.208 186 L C 2.455 179.065 176.870 -0.433 0.000 1.085 186 L CA 1.816 56.388 54.840 -0.448 0.000 0.755 186 L CB -0.481 41.372 42.059 -0.343 0.000 0.904 186 L HN 0.844 nan 8.230 nan 0.000 0.435 187 R N -0.595 119.749 120.500 -0.260 0.000 2.081 187 R HA -0.230 4.112 4.340 0.002 0.000 0.235 187 R C 2.218 178.403 176.300 -0.193 0.000 1.131 187 R CA 1.629 57.602 56.100 -0.211 0.000 0.960 187 R CB -0.290 29.930 30.300 -0.133 0.000 0.856 187 R HN 0.404 nan 8.270 nan 0.000 0.436 188 E N 0.654 120.756 120.200 -0.164 0.000 2.077 188 E HA -0.200 4.151 4.350 0.002 0.000 0.193 188 E C 1.802 178.322 176.600 -0.132 0.000 0.989 188 E CA 1.268 57.597 56.400 -0.118 0.000 0.800 188 E CB -0.339 29.306 29.700 -0.091 0.000 0.746 188 E HN 0.346 nan 8.360 nan 0.000 0.452 189 L N 0.839 121.928 121.223 -0.223 0.000 2.093 189 L HA -0.090 4.251 4.340 0.002 0.000 0.208 189 L C 1.913 178.662 176.870 -0.201 0.000 1.085 189 L CA 1.855 56.557 54.840 -0.230 0.000 0.755 189 L CB -0.373 41.432 42.059 -0.424 0.000 0.904 189 L HN 0.036 nan 8.230 nan 0.000 0.435 190 K N -0.466 119.718 120.400 -0.359 0.000 2.097 190 K HA -0.247 4.074 4.320 0.002 0.000 0.206 190 K C 2.150 178.743 176.600 -0.011 0.000 1.049 190 K CA 1.697 57.861 56.287 -0.205 0.000 0.933 190 K CB -0.214 32.118 32.500 -0.279 0.000 0.717 190 K HN 0.326 nan 8.250 nan 0.000 0.442 191 K N 1.614 121.991 120.400 -0.038 0.000 2.026 191 K HA -0.154 4.167 4.320 0.002 0.000 0.208 191 K C 1.845 178.502 176.600 0.095 0.000 1.048 191 K CA 1.355 57.661 56.287 0.031 0.000 0.929 191 K CB 0.134 32.632 32.500 -0.003 0.000 0.713 191 K HN -0.052 nan 8.250 nan 0.000 0.439 192 K N 0.769 121.205 120.400 0.060 0.000 2.097 192 K HA -0.174 4.147 4.320 0.002 0.000 0.206 192 K C 2.236 178.888 176.600 0.087 0.000 1.049 192 K CA 1.131 57.470 56.287 0.087 0.000 0.933 192 K CB -0.356 32.183 32.500 0.064 0.000 0.717 192 K HN 0.209 nan 8.250 nan 0.000 0.442 193 L N 0.245 121.514 121.223 0.075 0.000 2.017 193 L HA -0.188 4.153 4.340 0.002 0.000 0.208 193 L C 2.393 179.254 176.870 -0.014 0.000 1.073 193 L CA 1.541 56.383 54.840 0.004 0.000 0.745 193 L CB -0.680 41.364 42.059 -0.026 0.000 0.894 193 L HN 0.087 nan 8.230 nan 0.000 0.432 194 Y N -0.790 119.478 120.300 -0.053 0.000 2.145 194 Y HA -0.256 4.295 4.550 0.002 0.000 0.286 194 Y C 2.250 178.127 175.900 -0.038 0.000 1.145 194 Y CA 1.835 59.912 58.100 -0.037 0.000 1.148 194 Y CB -0.178 38.278 38.460 -0.008 0.000 0.981 194 Y HN 0.196 nan 8.280 nan 0.000 0.507 195 L N -0.437 120.833 121.223 0.079 0.000 2.017 195 L HA -0.238 4.103 4.340 0.002 0.000 0.208 195 L C 2.912 179.626 176.870 -0.260 0.000 1.073 195 L CA 1.809 56.632 54.840 -0.030 0.000 0.745 195 L CB -1.711 40.435 42.059 0.145 0.000 0.894 195 L HN 0.556 nan 8.230 nan 0.000 0.432 196 C N -0.903 118.312 119.300 -0.141 0.000 2.413 196 C HA -0.175 4.286 4.460 0.002 0.000 0.276 196 C C 2.808 177.610 174.990 -0.314 0.000 1.236 196 C CA 0.505 59.379 59.018 -0.240 0.000 1.735 196 C CB -0.934 26.743 27.740 -0.105 0.000 2.031 196 C HN 0.466 nan 8.230 nan 0.000 0.474 197 L N 0.337 121.426 121.223 -0.223 0.000 2.046 197 L HA -0.081 4.260 4.340 0.002 0.000 0.208 197 L C 2.500 179.251 176.870 -0.199 0.000 1.077 197 L CA 2.099 56.842 54.840 -0.161 0.000 0.747 197 L CB -1.078 40.886 42.059 -0.158 0.000 0.896 197 L HN 0.329 nan 8.230 nan 0.000 0.432 198 M N -1.468 117.949 119.600 -0.305 0.000 2.117 198 M HA -0.181 4.300 4.480 0.002 0.000 0.262 198 M C 2.603 178.714 176.300 -0.314 0.000 1.065 198 M CA 1.742 56.912 55.300 -0.218 0.000 1.114 198 M CB -0.558 31.917 32.600 -0.208 0.000 1.361 198 M HN 0.255 nan 8.290 nan 0.000 0.408 199 S N -1.003 114.403 115.700 -0.490 0.000 2.368 199 S HA -0.089 4.382 4.470 0.002 0.000 0.224 199 S C 1.850 176.243 174.600 -0.345 0.000 1.029 199 S CA 1.443 59.296 58.200 -0.579 0.000 0.988 199 S CB -0.383 62.278 63.200 -0.900 0.000 0.838 199 S HN 0.346 nan 8.310 nan 0.000 0.462 200 V N 2.255 122.028 119.914 -0.234 0.000 2.427 200 V HA -0.119 4.002 4.120 0.002 0.000 0.248 200 V C 2.370 178.507 176.094 0.072 0.000 1.051 200 V CA 2.049 64.339 62.300 -0.016 0.000 1.048 200 V CB -1.151 30.745 31.823 0.121 0.000 0.666 200 V HN 0.619 nan 8.190 nan 0.000 0.456 201 N N 0.618 119.328 118.700 0.017 0.000 2.120 201 N HA -0.156 4.585 4.740 0.002 0.000 0.188 201 N C 1.776 177.302 175.510 0.027 0.000 1.024 201 N CA 1.576 54.677 53.050 0.086 0.000 0.852 201 N CB -0.290 38.282 38.487 0.142 0.000 1.003 201 N HN 0.400 nan 8.380 nan 0.000 0.424 202 A N 0.899 123.571 122.820 -0.246 0.000 1.902 202 A HA -0.099 4.222 4.320 0.002 0.000 0.217 202 A C 2.093 179.609 177.584 -0.114 0.000 1.181 202 A CA 1.058 52.858 52.037 -0.394 0.000 0.623 202 A CB -0.952 17.543 19.000 -0.842 0.000 0.818 202 A HN 0.434 nan 8.150 nan 0.000 0.443 203 L N 0.393 121.582 121.223 -0.057 0.000 1.971 203 L HA -0.204 4.137 4.340 0.002 0.000 0.215 203 L C 2.090 179.098 176.870 0.230 0.000 1.072 203 L CA 2.765 57.637 54.840 0.054 0.000 0.758 203 L CB -1.372 40.752 42.059 0.108 0.000 0.889 203 L HN 0.580 nan 8.230 nan 0.000 0.433 204 E N -0.794 119.595 120.200 0.316 0.000 2.230 204 E HA -0.030 4.321 4.350 0.002 0.000 0.192 204 E C 1.996 178.848 176.600 0.421 0.000 0.987 204 E CA 0.835 57.491 56.400 0.426 0.000 0.841 204 E CB 0.014 29.970 29.700 0.427 0.000 0.783 204 E HN 0.611 nan 8.360 nan 0.000 0.481 205 A N 0.413 123.401 122.820 0.280 0.000 2.030 205 A HA 0.069 4.390 4.320 0.002 0.000 0.215 205 A C 1.895 179.576 177.584 0.161 0.000 1.164 205 A CA 0.628 52.780 52.037 0.192 0.000 0.697 205 A CB 0.075 19.151 19.000 0.126 0.000 0.827 205 A HN 0.081 nan 8.150 nan 0.000 0.457 206 I N -2.352 118.323 120.570 0.175 0.000 3.534 206 I HA 0.044 4.215 4.170 0.002 0.000 0.251 206 I C 2.380 178.588 176.117 0.152 0.000 1.136 206 I CA -0.069 61.318 61.300 0.145 0.000 1.475 206 I CB -0.329 37.720 38.000 0.082 0.000 1.526 206 I HN 0.065 nan 8.210 nan 0.000 0.454 207 R N 0.780 121.314 120.500 0.056 0.000 2.112 207 R HA -0.196 4.145 4.340 0.002 0.000 0.242 207 R C 2.296 178.481 176.300 -0.192 0.000 1.137 207 R CA 1.963 58.025 56.100 -0.063 0.000 0.944 207 R CB -0.605 29.584 30.300 -0.185 0.000 0.857 207 R HN 0.169 nan 8.270 nan 0.000 0.435 208 F N -0.409 119.417 119.950 -0.207 0.000 2.171 208 F HA -0.168 4.360 4.527 0.002 0.000 0.300 208 F C 2.074 177.286 175.800 -0.980 0.000 1.090 208 F CA 1.231 58.882 58.000 -0.582 0.000 1.293 208 F CB -0.421 38.257 39.000 -0.536 0.000 1.013 208 F HN -0.010 nan 8.300 nan 0.000 0.486 209 Y N -0.855 119.284 120.300 -0.268 0.000 2.274 209 Y HA -0.196 4.355 4.550 0.002 0.000 0.290 209 Y C 2.402 178.424 175.900 0.203 0.000 1.145 209 Y CA 1.127 59.230 58.100 0.005 0.000 1.203 209 Y CB -0.883 37.748 38.460 0.284 0.000 0.984 209 Y HN -0.182 nan 8.280 nan 0.000 0.533 210 V N -0.516 119.562 119.914 0.274 0.000 2.358 210 V HA -0.286 3.835 4.120 0.002 0.000 0.246 210 V C 2.359 178.564 176.094 0.185 0.000 1.047 210 V CA 2.041 64.531 62.300 0.317 0.000 1.035 210 V CB -0.993 31.000 31.823 0.284 0.000 0.658 210 V HN 0.560 nan 8.190 nan 0.000 0.452 211 S N -0.080 115.632 115.700 0.021 0.000 2.402 211 S HA -0.151 4.320 4.470 0.002 0.000 0.229 211 S C 1.931 176.595 174.600 0.106 0.000 1.021 211 S CA 1.145 59.366 58.200 0.034 0.000 0.974 211 S CB -0.647 62.488 63.200 -0.109 0.000 0.800 211 S HN 0.401 nan 8.310 nan 0.000 0.484 212 F N 2.862 122.822 119.950 0.016 0.000 2.161 212 F HA 0.137 4.665 4.527 0.002 0.000 0.300 212 F C 2.893 178.688 175.800 -0.008 0.000 1.089 212 F CA -0.148 57.787 58.000 -0.108 0.000 1.282 212 F CB -1.527 37.496 39.000 0.039 0.000 1.010 212 F HN 0.346 nan 8.300 nan 0.000 0.485 213 A N -0.685 122.297 122.820 0.269 0.000 1.902 213 A HA -0.205 4.116 4.320 0.002 0.000 0.217 213 A C 2.426 180.173 177.584 0.271 0.000 1.181 213 A CA 1.886 54.042 52.037 0.198 0.000 0.623 213 A CB -1.430 17.547 19.000 -0.037 0.000 0.818 213 A HN 0.453 nan 8.150 nan 0.000 0.443 214 C N -0.984 118.435 119.300 0.198 0.000 2.453 214 C HA -0.032 4.429 4.460 0.002 0.000 0.277 214 C C 3.253 178.377 174.990 0.222 0.000 1.262 214 C CA 1.137 60.273 59.018 0.197 0.000 1.718 214 C CB -1.232 26.617 27.740 0.181 0.000 2.031 214 C HN 0.619 nan 8.230 nan 0.000 0.480 215 S N 1.100 116.842 115.700 0.070 0.000 2.359 215 S HA -0.169 4.302 4.470 0.002 0.000 0.223 215 S C 1.408 175.922 174.600 -0.143 0.000 1.039 215 S CA 1.794 59.951 58.200 -0.072 0.000 1.042 215 S CB -0.495 62.467 63.200 -0.398 0.000 0.915 215 S HN 0.541 nan 8.310 nan 0.000 0.439 216 F N 1.696 121.639 119.950 -0.012 0.000 2.325 216 F HA 0.149 4.677 4.527 0.002 0.000 0.299 216 F C 2.455 178.077 175.800 -0.297 0.000 1.090 216 F CA 0.004 57.803 58.000 -0.335 0.000 1.392 216 F CB -1.139 37.652 39.000 -0.347 0.000 1.053 216 F HN 0.164 nan 8.300 nan 0.000 0.521 217 A N -0.141 122.699 122.820 0.034 0.000 1.940 217 A HA -0.186 4.135 4.320 0.002 0.000 0.219 217 A C 2.046 179.423 177.584 -0.346 0.000 1.176 217 A CA 1.524 53.370 52.037 -0.319 0.000 0.631 217 A CB -1.260 17.620 19.000 -0.200 0.000 0.814 217 A HN 0.303 nan 8.150 nan 0.000 0.446 218 F N 0.043 119.930 119.950 -0.106 0.000 2.113 218 F HA -0.036 4.492 4.527 0.002 0.000 0.297 218 F C 2.815 178.536 175.800 -0.133 0.000 1.103 218 F CA 1.025 58.972 58.000 -0.089 0.000 1.248 218 F CB -0.638 38.352 39.000 -0.016 0.000 0.999 218 F HN 0.243 nan 8.300 nan 0.000 0.475 219 A N -0.181 122.626 122.820 -0.021 0.000 1.978 219 A HA -0.197 4.124 4.320 0.002 0.000 0.220 219 A C 2.172 179.755 177.584 -0.001 0.000 1.170 219 A CA 1.677 53.637 52.037 -0.129 0.000 0.636 219 A CB -0.593 18.022 19.000 -0.642 0.000 0.810 219 A HN 0.289 nan 8.150 nan 0.000 0.448 220 E N -0.087 120.060 120.200 -0.088 0.000 2.160 220 E HA -0.159 4.192 4.350 0.002 0.000 0.195 220 E C 1.812 178.391 176.600 -0.036 0.000 0.991 220 E CA 0.984 57.370 56.400 -0.022 0.000 0.810 220 E CB -0.214 29.279 29.700 -0.346 0.000 0.742 220 E HN 0.646 nan 8.360 nan 0.000 0.466 221 R N 0.491 120.952 120.500 -0.064 0.000 2.320 221 R HA 0.058 4.399 4.340 0.002 0.000 0.211 221 R C -0.030 176.279 176.300 0.016 0.000 0.931 221 R CA 0.045 56.122 56.100 -0.038 0.000 1.071 221 R CB 0.132 30.398 30.300 -0.055 0.000 1.025 221 R HN 0.131 nan 8.270 nan 0.000 0.495 222 E N 0.433 120.665 120.200 0.052 0.000 2.513 222 E HA -0.216 4.136 4.350 0.002 0.000 0.257 222 E C -0.883 175.746 176.600 0.048 0.000 1.098 222 E CA 0.401 56.842 56.400 0.069 0.000 0.752 222 E CB -1.425 28.309 29.700 0.056 0.000 1.324 222 E HN 0.347 nan 8.360 nan 0.000 0.403 223 L N 0.105 121.361 121.223 0.054 0.000 2.342 223 L HA 0.454 4.795 4.340 0.002 0.000 0.271 223 L C 0.749 177.618 176.870 -0.001 0.000 1.008 223 L CA -1.305 53.551 54.840 0.027 0.000 0.818 223 L CB 1.240 43.343 42.059 0.074 0.000 1.296 223 L HN 0.060 nan 8.230 nan 0.000 0.427 224 M N 0.526 120.074 119.600 -0.085 0.000 2.297 224 M HA -0.196 4.285 4.480 0.002 0.000 0.200 224 M C 0.771 177.061 176.300 -0.017 0.000 0.414 224 M CA 0.659 55.886 55.300 -0.123 0.000 0.449 224 M CB -2.205 30.243 32.600 -0.253 0.000 1.436 224 M HN 0.734 nan 8.290 nan 0.000 0.912 225 E N -0.258 119.952 120.200 0.017 0.000 2.338 225 E HA -0.005 4.346 4.350 0.002 0.000 0.197 225 E C 1.998 178.640 176.600 0.070 0.000 1.007 225 E CA 1.051 57.493 56.400 0.071 0.000 0.849 225 E CB 0.114 29.867 29.700 0.089 0.000 0.774 225 E HN 0.826 nan 8.360 nan 0.000 0.506 226 G N 1.579 110.400 108.800 0.035 0.000 2.395 226 G HA2 -0.262 3.699 3.960 0.002 0.000 0.214 226 G HA3 -0.262 3.699 3.960 0.002 0.000 0.214 226 G C 1.405 176.334 174.900 0.049 0.000 1.177 226 G CA 0.429 45.554 45.100 0.041 0.000 0.794 226 G HN 0.207 nan 8.290 nan 0.000 0.532 227 N N 1.473 120.198 118.700 0.042 0.000 2.149 227 N HA -0.138 4.603 4.740 0.002 0.000 0.188 227 N C 2.457 177.982 175.510 0.025 0.000 1.019 227 N CA 1.476 54.566 53.050 0.067 0.000 0.857 227 N CB -0.202 38.378 38.487 0.155 0.000 0.997 227 N HN 0.219 nan 8.380 nan 0.000 0.426 228 A N 1.303 124.143 122.820 0.034 0.000 1.877 228 A HA -0.147 4.174 4.320 0.002 0.000 0.216 228 A C 2.221 179.903 177.584 0.162 0.000 1.186 228 A CA 1.480 53.559 52.037 0.070 0.000 0.620 228 A CB -0.464 18.584 19.000 0.080 0.000 0.822 228 A HN 0.387 nan 8.150 nan 0.000 0.443 229 K N -0.507 119.963 120.400 0.115 0.000 2.097 229 K HA -0.052 4.269 4.320 0.002 0.000 0.206 229 K C 1.780 178.323 176.600 -0.094 0.000 1.049 229 K CA 1.483 57.800 56.287 0.050 0.000 0.933 229 K CB -0.334 32.183 32.500 0.029 0.000 0.717 229 K HN 0.549 nan 8.250 nan 0.000 0.442 230 I N 0.925 121.439 120.570 -0.093 0.000 2.163 230 I HA -0.255 3.916 4.170 0.002 0.000 0.240 230 I C 2.005 177.945 176.117 -0.295 0.000 1.081 230 I CA 0.845 62.017 61.300 -0.214 0.000 1.353 230 I CB -0.222 37.764 38.000 -0.023 0.000 1.054 230 I HN 0.094 nan 8.210 nan 0.000 0.407 231 I N 0.508 120.969 120.570 -0.183 0.000 2.335 231 I HA -0.279 3.892 4.170 0.002 0.000 0.251 231 I C 2.577 178.531 176.117 -0.273 0.000 1.129 231 I CA 1.400 62.532 61.300 -0.281 0.000 1.402 231 I CB -1.406 36.334 38.000 -0.433 0.000 1.069 231 I HN 0.322 nan 8.210 nan 0.000 0.424 232 R N 0.834 121.314 120.500 -0.032 0.000 2.073 232 R HA -0.136 4.205 4.340 0.002 0.000 0.234 232 R C 2.408 178.518 176.300 -0.317 0.000 1.134 232 R CA 1.302 57.398 56.100 -0.007 0.000 0.952 232 R CB -0.304 30.029 30.300 0.055 0.000 0.850 232 R HN 0.325 nan 8.270 nan 0.000 0.433 233 L N 0.366 121.268 121.223 -0.535 0.000 2.046 233 L HA -0.176 4.165 4.340 0.002 0.000 0.208 233 L C 2.464 178.947 176.870 -0.645 0.000 1.077 233 L CA 1.094 55.424 54.840 -0.849 0.000 0.747 233 L CB -0.340 40.695 42.059 -1.706 0.000 0.896 233 L HN 0.213 nan 8.230 nan 0.000 0.432 234 I N -0.118 120.099 120.570 -0.588 0.000 2.226 234 I HA -0.290 3.881 4.170 0.002 0.000 0.245 234 I C 2.791 178.660 176.117 -0.414 0.000 1.100 234 I CA 1.202 62.196 61.300 -0.511 0.000 1.374 234 I CB -0.514 37.139 38.000 -0.579 0.000 1.057 234 I HN 0.227 nan 8.210 nan 0.000 0.413 235 A N 0.948 123.419 122.820 -0.581 0.000 1.933 235 A HA -0.247 4.075 4.320 0.002 0.000 0.218 235 A C 2.405 179.882 177.584 -0.179 0.000 1.175 235 A CA 1.761 53.455 52.037 -0.571 0.000 0.628 235 A CB -0.645 17.879 19.000 -0.793 0.000 0.814 235 A HN 0.374 nan 8.150 nan 0.000 0.444 236 R N -0.248 120.127 120.500 -0.208 0.000 2.105 236 R HA -0.183 4.158 4.340 0.002 0.000 0.239 236 R C 1.339 177.658 176.300 0.032 0.000 1.135 236 R CA 2.037 58.038 56.100 -0.165 0.000 0.967 236 R CB -0.304 29.743 30.300 -0.421 0.000 0.861 236 R HN 0.457 nan 8.270 nan 0.000 0.442 237 D N -0.018 120.426 120.400 0.074 0.000 2.103 237 D HA -0.138 4.503 4.640 0.002 0.000 0.199 237 D C 1.735 177.970 176.300 -0.109 0.000 0.978 237 D CA 1.100 55.225 54.000 0.210 0.000 0.829 237 D CB -0.248 40.796 40.800 0.406 0.000 0.981 237 D HN 0.232 nan 8.370 nan 0.000 0.464 238 E N 1.025 121.149 120.200 -0.127 0.000 2.171 238 E HA -0.155 4.196 4.350 0.002 0.000 0.197 238 E C 1.859 178.561 176.600 0.171 0.000 0.997 238 E CA 1.249 57.599 56.400 -0.083 0.000 0.810 238 E CB -0.257 29.547 29.700 0.174 0.000 0.738 238 E HN 0.196 nan 8.360 nan 0.000 0.467 239 A N 0.176 123.144 122.820 0.246 0.000 1.908 239 A HA -0.176 4.145 4.320 0.002 0.000 0.218 239 A C 2.225 179.946 177.584 0.228 0.000 1.181 239 A CA 1.515 53.723 52.037 0.286 0.000 0.627 239 A CB -0.668 18.488 19.000 0.260 0.000 0.818 239 A HN 0.331 nan 8.150 nan 0.000 0.445 240 L N -1.593 119.781 121.223 0.251 0.000 2.056 240 L HA -0.179 4.162 4.340 0.002 0.000 0.207 240 L C 2.552 179.621 176.870 0.331 0.000 1.078 240 L CA 1.561 56.559 54.840 0.264 0.000 0.749 240 L CB -0.992 41.306 42.059 0.399 0.000 0.901 240 L HN 0.553 nan 8.230 nan 0.000 0.433 241 H N 0.472 119.675 119.070 0.223 0.000 2.319 241 H HA -0.171 4.386 4.556 0.002 0.000 0.299 241 H C 2.302 177.621 175.328 -0.015 0.000 1.092 241 H CA 1.411 57.473 56.048 0.022 0.000 1.302 241 H CB -0.048 29.774 29.762 0.100 0.000 1.373 241 H HN 0.296 nan 8.280 nan 0.000 0.497 242 L N 0.134 121.500 121.223 0.238 0.000 2.141 242 L HA -0.050 4.292 4.340 0.002 0.000 0.209 242 L C 1.806 178.745 176.870 0.115 0.000 1.094 242 L CA 1.527 56.469 54.840 0.171 0.000 0.763 242 L CB -1.421 40.750 42.059 0.187 0.000 0.908 242 L HN 0.126 nan 8.230 nan 0.000 0.437 243 T N 1.321 115.939 114.554 0.107 0.000 2.788 243 T HA -0.061 4.290 4.350 0.002 0.000 0.268 243 T C 1.977 176.729 174.700 0.088 0.000 1.044 243 T CA 1.566 63.723 62.100 0.094 0.000 1.139 243 T CB -0.658 68.228 68.868 0.031 0.000 0.867 243 T HN 0.651 nan 8.240 nan 0.000 0.454 244 G N 1.750 110.546 108.800 -0.007 0.000 2.459 244 G HA2 -0.262 3.699 3.960 0.002 0.000 0.217 244 G HA3 -0.262 3.699 3.960 0.002 0.000 0.217 244 G C 1.861 176.861 174.900 0.167 0.000 1.183 244 G CA 1.743 46.844 45.100 0.003 0.000 0.776 244 G HN 0.609 nan 8.290 nan 0.000 0.552 245 T N -1.482 113.125 114.554 0.089 0.000 2.915 245 T HA -0.040 4.312 4.350 0.002 0.000 0.269 245 T C 2.212 176.982 174.700 0.118 0.000 1.071 245 T CA 1.526 63.701 62.100 0.126 0.000 1.132 245 T CB -0.229 68.703 68.868 0.107 0.000 0.878 245 T HN 0.403 nan 8.240 nan 0.000 0.479 246 Q N 0.078 119.934 119.800 0.094 0.000 2.046 246 Q HA -0.118 4.223 4.340 0.002 0.000 0.200 246 Q C 2.454 178.440 176.000 -0.023 0.000 0.975 246 Q CA 1.525 57.339 55.803 0.019 0.000 0.836 246 Q CB -0.265 28.459 28.738 -0.022 0.000 0.896 246 Q HN 0.718 nan 8.270 nan 0.000 0.428 247 H N -0.051 119.004 119.070 -0.024 0.000 2.387 247 H HA -0.099 4.458 4.556 0.002 0.000 0.299 247 H C 2.150 177.502 175.328 0.040 0.000 1.099 247 H CA 1.352 57.361 56.048 -0.065 0.000 1.315 247 H CB 0.008 29.628 29.762 -0.236 0.000 1.380 247 H HN 0.309 nan 8.280 nan 0.000 0.513 248 M N 0.185 119.958 119.600 0.288 0.000 2.086 248 M HA -0.160 4.321 4.480 0.002 0.000 0.261 248 M C 2.556 178.978 176.300 0.204 0.000 1.067 248 M CA 1.369 56.856 55.300 0.312 0.000 1.116 248 M CB -0.312 32.506 32.600 0.363 0.000 1.348 248 M HN 0.145 nan 8.290 nan 0.000 0.407 249 L N 0.106 121.402 121.223 0.122 0.000 2.017 249 L HA -0.249 4.092 4.340 0.002 0.000 0.208 249 L C 2.236 179.184 176.870 0.129 0.000 1.073 249 L CA 1.038 55.928 54.840 0.084 0.000 0.745 249 L CB -0.901 41.138 42.059 -0.034 0.000 0.894 249 L HN 0.359 nan 8.230 nan 0.000 0.432 250 N N 0.124 118.847 118.700 0.038 0.000 2.142 250 N HA -0.122 4.619 4.740 0.002 0.000 0.186 250 N C 1.961 177.482 175.510 0.018 0.000 1.023 250 N CA 1.182 54.230 53.050 -0.003 0.000 0.852 250 N CB -0.357 38.061 38.487 -0.116 0.000 0.998 250 N HN 0.271 nan 8.380 nan 0.000 0.424 251 L N 0.617 121.845 121.223 0.009 0.000 2.083 251 L HA -0.093 4.248 4.340 0.002 0.000 0.209 251 L C 2.240 179.159 176.870 0.081 0.000 1.083 251 L CA 0.738 55.573 54.840 -0.008 0.000 0.752 251 L CB -0.401 41.565 42.059 -0.155 0.000 0.899 251 L HN 0.137 nan 8.230 nan 0.000 0.433 252 L N -0.048 121.267 121.223 0.154 0.000 2.027 252 L HA -0.195 4.146 4.340 0.002 0.000 0.206 252 L C 2.886 179.837 176.870 0.135 0.000 1.074 252 L CA 1.566 56.529 54.840 0.205 0.000 0.745 252 L CB -0.533 41.731 42.059 0.341 0.000 0.898 252 L HN 0.400 nan 8.230 nan 0.000 0.433 253 R N -0.032 120.555 120.500 0.145 0.000 2.193 253 R HA -0.060 4.281 4.340 0.002 0.000 0.213 253 R C 2.201 178.520 176.300 0.031 0.000 1.055 253 R CA 1.217 57.352 56.100 0.058 0.000 0.995 253 R CB -0.534 29.827 30.300 0.101 0.000 0.893 253 R HN 0.319 nan 8.270 nan 0.000 0.459 254 S N -0.137 115.589 115.700 0.044 0.000 2.481 254 S HA 0.078 4.549 4.470 0.002 0.000 0.231 254 S C 1.678 176.300 174.600 0.037 0.000 0.996 254 S CA 0.572 58.790 58.200 0.030 0.000 0.942 254 S CB -0.159 63.058 63.200 0.029 0.000 0.768 254 S HN 0.689 nan 8.310 nan 0.000 0.520 255 G N 0.823 109.652 108.800 0.049 0.000 2.179 255 G HA2 -0.288 3.673 3.960 0.002 0.000 0.260 255 G HA3 -0.288 3.673 3.960 0.002 0.000 0.260 255 G C 1.054 176.001 174.900 0.079 0.000 0.977 255 G CA 0.344 45.476 45.100 0.053 0.000 0.641 255 G HN 1.336 nan 8.290 nan 0.000 0.533 256 A N -0.260 122.616 122.820 0.093 0.000 2.076 256 A HA 0.192 4.513 4.320 0.002 0.000 0.220 256 A C 1.762 179.454 177.584 0.180 0.000 1.160 256 A CA 2.544 54.656 52.037 0.125 0.000 0.653 256 A CB -0.284 18.799 19.000 0.137 0.000 0.801 256 A HN 0.663 nan 8.150 nan 0.000 0.455 257 D N -0.981 119.536 120.400 0.195 0.000 2.634 257 D HA 0.047 4.688 4.640 0.002 0.000 0.262 257 D C 0.027 176.435 176.300 0.179 0.000 1.354 257 D CA 0.599 54.747 54.000 0.246 0.000 1.028 257 D CB 0.153 41.123 40.800 0.283 0.000 1.061 257 D HN 0.186 nan 8.370 nan 0.000 0.387 258 D N -0.987 119.515 120.400 0.169 0.000 2.381 258 D HA 0.276 4.917 4.640 0.002 0.000 0.235 258 D C -2.070 174.285 176.300 0.091 0.000 1.068 258 D CA -2.261 51.821 54.000 0.137 0.000 0.832 258 D CB 2.044 42.949 40.800 0.175 0.000 1.101 258 D HN -0.105 nan 8.370 nan 0.000 0.515 259 P HA -0.121 nan 4.420 nan 0.000 0.216 259 P C 0.992 178.300 177.300 0.013 0.000 1.150 259 P CA 0.896 64.018 63.100 0.036 0.000 0.837 259 P CB 0.288 32.008 31.700 0.032 0.000 0.786 260 E N -1.005 119.202 120.200 0.011 0.000 2.204 260 E HA -0.175 4.176 4.350 0.002 0.000 0.195 260 E C 1.775 178.351 176.600 -0.040 0.000 0.990 260 E CA 1.013 57.401 56.400 -0.019 0.000 0.821 260 E CB -0.295 29.389 29.700 -0.027 0.000 0.750 260 E HN 0.031 nan 8.360 nan 0.000 0.477 261 M N 0.161 119.753 119.600 -0.013 0.000 2.175 261 M HA -0.066 4.415 4.480 0.002 0.000 0.264 261 M C 2.402 178.635 176.300 -0.111 0.000 1.063 261 M CA 1.303 56.575 55.300 -0.047 0.000 1.119 261 M CB -0.865 31.766 32.600 0.051 0.000 1.377 261 M HN 0.242 nan 8.290 nan 0.000 0.415 262 A N -0.338 122.450 122.820 -0.054 0.000 1.978 262 A HA -0.202 4.119 4.320 0.002 0.000 0.220 262 A C 2.142 179.670 177.584 -0.092 0.000 1.170 262 A CA 1.876 53.876 52.037 -0.061 0.000 0.636 262 A CB -0.681 18.308 19.000 -0.019 0.000 0.810 262 A HN 0.584 nan 8.150 nan 0.000 0.448 263 E N -0.326 119.824 120.200 -0.085 0.000 2.076 263 E HA -0.111 4.240 4.350 0.002 0.000 0.190 263 E C 1.842 178.368 176.600 -0.122 0.000 0.979 263 E CA 0.950 57.299 56.400 -0.084 0.000 0.807 263 E CB -0.085 29.578 29.700 -0.062 0.000 0.761 263 E HN 0.543 nan 8.360 nan 0.000 0.454 264 I N 1.274 121.747 120.570 -0.162 0.000 2.286 264 I HA -0.216 3.955 4.170 0.002 0.000 0.248 264 I C 2.584 178.507 176.117 -0.323 0.000 1.115 264 I CA 1.168 62.343 61.300 -0.209 0.000 1.392 264 I CB -1.556 36.308 38.000 -0.226 0.000 1.065 264 I HN 0.093 nan 8.210 nan 0.000 0.418 265 A N 0.612 123.155 122.820 -0.463 0.000 1.908 265 A HA -0.243 4.079 4.320 0.002 0.000 0.218 265 A C 2.294 179.752 177.584 -0.208 0.000 1.181 265 A CA 1.967 53.670 52.037 -0.556 0.000 0.627 265 A CB -0.546 18.196 19.000 -0.430 0.000 0.818 265 A HN 0.360 nan 8.150 nan 0.000 0.445 266 E N 0.126 120.242 120.200 -0.141 0.000 2.107 266 E HA -0.116 4.235 4.350 0.002 0.000 0.191 266 E C 1.916 178.479 176.600 -0.061 0.000 0.982 266 E CA 1.492 57.846 56.400 -0.076 0.000 0.809 266 E CB -0.255 29.407 29.700 -0.063 0.000 0.756 266 E HN 0.725 nan 8.360 nan 0.000 0.459 267 E N -1.038 119.118 120.200 -0.075 0.000 2.106 267 E HA -0.128 4.224 4.350 0.002 0.000 0.192 267 E C 1.334 177.919 176.600 -0.025 0.000 0.984 267 E CA 1.211 57.581 56.400 -0.050 0.000 0.806 267 E CB -0.047 29.619 29.700 -0.056 0.000 0.750 267 E HN 0.269 nan 8.360 nan 0.000 0.458 268 C N 1.127 120.412 119.300 -0.024 0.000 2.559 268 C HA 0.184 4.645 4.460 0.002 0.000 0.300 268 C C 1.936 176.978 174.990 0.087 0.000 1.288 268 C CA -0.758 58.286 59.018 0.044 0.000 1.699 268 C CB -0.918 26.873 27.740 0.084 0.000 1.819 268 C HN 0.257 nan 8.230 nan 0.000 0.600 269 K N 1.870 122.300 120.400 0.049 0.000 2.020 269 K HA -0.217 4.104 4.320 0.002 0.000 0.212 269 K C 2.221 178.871 176.600 0.084 0.000 1.050 269 K CA 1.797 58.120 56.287 0.061 0.000 0.929 269 K CB -0.259 32.245 32.500 0.007 0.000 0.714 269 K HN 0.414 nan 8.250 nan 0.000 0.443 270 Q N 0.720 120.550 119.800 0.050 0.000 2.050 270 Q HA -0.140 4.201 4.340 0.002 0.000 0.202 270 Q C 1.919 178.008 176.000 0.148 0.000 0.980 270 Q CA 2.092 57.933 55.803 0.064 0.000 0.840 270 Q CB -0.240 28.506 28.738 0.013 0.000 0.898 270 Q HN 0.450 nan 8.270 nan 0.000 0.424 271 E N -1.277 118.997 120.200 0.124 0.000 2.097 271 E HA -0.212 4.139 4.350 0.002 0.000 0.196 271 E C 1.892 178.595 176.600 0.173 0.000 1.000 271 E CA 1.428 57.912 56.400 0.139 0.000 0.804 271 E CB -0.101 29.672 29.700 0.121 0.000 0.740 271 E HN 0.491 nan 8.360 nan 0.000 0.454 272 C N -0.233 119.182 119.300 0.192 0.000 2.446 272 C HA -0.117 4.344 4.460 0.002 0.000 0.277 272 C C 2.436 177.587 174.990 0.268 0.000 1.275 272 C CA 0.626 59.776 59.018 0.220 0.000 1.727 272 C CB -1.091 26.784 27.740 0.226 0.000 2.010 272 C HN 0.572 nan 8.230 nan 0.000 0.486 273 Y N 2.439 122.795 120.300 0.093 0.000 2.145 273 Y HA -0.186 4.365 4.550 0.002 0.000 0.286 273 Y C 2.105 178.061 175.900 0.093 0.000 1.145 273 Y CA 2.066 60.199 58.100 0.055 0.000 1.148 273 Y CB -0.455 38.001 38.460 -0.007 0.000 0.981 273 Y HN 0.322 nan 8.280 nan 0.000 0.507 274 D N 0.214 120.766 120.400 0.253 0.000 2.144 274 D HA -0.156 4.485 4.640 0.002 0.000 0.200 274 D C 2.189 178.535 176.300 0.077 0.000 0.978 274 D CA 1.292 55.380 54.000 0.147 0.000 0.833 274 D CB -0.530 40.373 40.800 0.171 0.000 0.961 274 D HN 0.414 nan 8.370 nan 0.000 0.470 275 L N 0.056 121.344 121.223 0.109 0.000 2.017 275 L HA -0.123 4.218 4.340 0.002 0.000 0.208 275 L C 2.013 178.876 176.870 -0.011 0.000 1.073 275 L CA 1.618 56.491 54.840 0.054 0.000 0.745 275 L CB -1.204 40.870 42.059 0.025 0.000 0.894 275 L HN -0.133 nan 8.230 nan 0.000 0.432 276 F N -0.674 119.210 119.950 -0.109 0.000 2.146 276 F HA -0.147 4.381 4.527 0.002 0.000 0.298 276 F C 2.441 178.166 175.800 -0.125 0.000 1.096 276 F CA 1.819 59.744 58.000 -0.125 0.000 1.275 276 F CB -0.594 38.309 39.000 -0.163 0.000 1.008 276 F HN -0.084 nan 8.300 nan 0.000 0.480 277 V N -0.403 119.490 119.914 -0.036 0.000 2.490 277 V HA -0.313 3.808 4.120 0.002 0.000 0.250 277 V C 2.267 178.380 176.094 0.031 0.000 1.061 277 V CA 2.032 64.282 62.300 -0.083 0.000 1.064 277 V CB -0.689 30.962 31.823 -0.287 0.000 0.670 277 V HN 0.378 nan 8.190 nan 0.000 0.461 278 Q N -0.141 119.673 119.800 0.023 0.000 2.119 278 Q HA -0.165 4.176 4.340 0.002 0.000 0.201 278 Q C 2.276 178.298 176.000 0.037 0.000 0.972 278 Q CA 1.677 57.505 55.803 0.042 0.000 0.847 278 Q CB -0.241 28.523 28.738 0.044 0.000 0.903 278 Q HN 0.633 nan 8.270 nan 0.000 0.433 279 A N 0.806 123.625 122.820 -0.001 0.000 1.877 279 A HA -0.149 4.172 4.320 0.002 0.000 0.216 279 A C 2.286 179.893 177.584 0.039 0.000 1.186 279 A CA 1.743 53.766 52.037 -0.022 0.000 0.620 279 A CB -1.059 17.860 19.000 -0.135 0.000 0.822 279 A HN 0.548 nan 8.150 nan 0.000 0.443 280 A N -1.062 121.811 122.820 0.088 0.000 1.902 280 A HA -0.196 4.125 4.320 0.002 0.000 0.217 280 A C 2.163 179.821 177.584 0.124 0.000 1.181 280 A CA 2.188 54.306 52.037 0.136 0.000 0.623 280 A CB -0.516 18.650 19.000 0.276 0.000 0.818 280 A HN 0.547 nan 8.150 nan 0.000 0.443 281 Q N -0.251 119.629 119.800 0.133 0.000 2.050 281 Q HA -0.199 4.143 4.340 0.002 0.000 0.202 281 Q C 2.146 178.204 176.000 0.097 0.000 0.980 281 Q CA 2.313 58.187 55.803 0.118 0.000 0.840 281 Q CB -0.496 28.309 28.738 0.112 0.000 0.898 281 Q HN 0.727 nan 8.270 nan 0.000 0.424 282 Q N -0.563 119.285 119.800 0.080 0.000 2.112 282 Q HA -0.197 4.144 4.340 0.002 0.000 0.206 282 Q C 1.824 177.886 176.000 0.104 0.000 0.987 282 Q CA 1.610 57.455 55.803 0.070 0.000 0.858 282 Q CB 0.011 28.770 28.738 0.035 0.000 0.905 282 Q HN 0.383 nan 8.270 nan 0.000 0.420 283 E N 0.334 120.600 120.200 0.109 0.000 2.153 283 E HA -0.149 4.202 4.350 0.002 0.000 0.194 283 E C 1.699 178.429 176.600 0.216 0.000 0.988 283 E CA 0.953 57.453 56.400 0.167 0.000 0.811 283 E CB 0.010 29.796 29.700 0.142 0.000 0.746 283 E HN 0.340 nan 8.360 nan 0.000 0.466 284 K N 0.555 121.046 120.400 0.151 0.000 2.155 284 K HA -0.080 4.241 4.320 0.002 0.000 0.203 284 K C 1.451 178.139 176.600 0.146 0.000 1.052 284 K CA 0.905 57.271 56.287 0.131 0.000 0.948 284 K CB 0.084 32.631 32.500 0.078 0.000 0.728 284 K HN 0.058 nan 8.250 nan 0.000 0.448 285 D N 0.176 120.665 120.400 0.149 0.000 2.224 285 D HA -0.167 4.474 4.640 0.002 0.000 0.205 285 D C 1.476 177.891 176.300 0.192 0.000 0.965 285 D CA 0.491 54.577 54.000 0.142 0.000 0.852 285 D CB -0.137 40.732 40.800 0.115 0.000 0.947 285 D HN 0.360 nan 8.370 nan 0.000 0.494 286 W N 1.970 123.276 121.300 0.011 0.000 2.381 286 W HA -0.146 4.515 4.660 0.002 0.000 0.301 286 W C 2.024 178.590 176.519 0.080 0.000 1.205 286 W CA 1.464 58.799 57.345 -0.016 0.000 1.285 286 W CB 0.048 29.422 29.460 -0.144 0.000 1.133 286 W HN -0.047 nan 8.180 nan 0.000 0.521 287 A N 0.346 123.238 122.820 0.121 0.000 1.978 287 A HA -0.259 4.062 4.320 0.002 0.000 0.220 287 A C 1.803 179.475 177.584 0.146 0.000 1.170 287 A CA 2.030 54.145 52.037 0.130 0.000 0.636 287 A CB -1.083 18.079 19.000 0.271 0.000 0.810 287 A HN 0.302 nan 8.150 nan 0.000 0.448 288 D N -1.600 118.864 120.400 0.107 0.000 2.084 288 D HA -0.181 4.460 4.640 0.002 0.000 0.194 288 D C 1.724 178.046 176.300 0.037 0.000 0.990 288 D CA 1.629 55.689 54.000 0.099 0.000 0.826 288 D CB -0.236 40.620 40.800 0.095 0.000 0.971 288 D HN 0.542 nan 8.370 nan 0.000 0.453 289 Y N 0.967 121.169 120.300 -0.163 0.000 2.181 289 Y HA -0.192 4.359 4.550 0.002 0.000 0.288 289 Y C 2.142 177.880 175.900 -0.270 0.000 1.146 289 Y CA 1.011 58.970 58.100 -0.236 0.000 1.164 289 Y CB -0.511 37.721 38.460 -0.380 0.000 0.982 289 Y HN -0.076 nan 8.280 nan 0.000 0.515 290 L N -0.824 120.022 121.223 -0.629 0.000 2.079 290 L HA -0.203 4.138 4.340 0.002 0.000 0.210 290 L C 1.514 177.971 176.870 -0.688 0.000 1.081 290 L CA 1.864 56.197 54.840 -0.844 0.000 0.752 290 L CB -0.932 40.539 42.059 -0.981 0.000 0.896 290 L HN 0.246 nan 8.230 nan 0.000 0.433 291 F N -1.136 118.733 119.950 -0.136 0.000 2.653 291 F HA 0.161 4.689 4.527 0.002 0.000 0.304 291 F C 2.009 177.759 175.800 -0.084 0.000 1.092 291 F CA -0.244 57.719 58.000 -0.063 0.000 1.279 291 F CB -0.408 38.565 39.000 -0.044 0.000 1.044 291 F HN 0.060 nan 8.300 nan 0.000 0.564 292 R N 0.027 120.509 120.500 -0.031 0.000 2.117 292 R HA -0.170 4.171 4.340 0.002 0.000 0.243 292 R C 0.456 176.701 176.300 -0.091 0.000 1.143 292 R CA 2.156 58.212 56.100 -0.074 0.000 0.968 292 R CB -0.651 29.556 30.300 -0.154 0.000 0.863 292 R HN 0.115 nan 8.270 nan 0.000 0.444 293 D N 0.410 120.735 120.400 -0.124 0.000 2.328 293 D HA 0.219 4.860 4.640 0.002 0.000 0.221 293 D C 0.492 176.726 176.300 -0.110 0.000 1.072 293 D CA 1.077 55.008 54.000 -0.114 0.000 0.850 293 D CB 1.005 41.720 40.800 -0.142 0.000 0.922 293 D HN 0.539 nan 8.370 nan 0.000 0.516 294 G N 0.243 109.025 108.800 -0.030 0.000 2.362 294 G HA2 0.108 4.069 3.960 0.002 0.000 0.656 294 G HA3 0.108 4.069 3.960 0.002 0.000 0.656 294 G C -0.249 174.785 174.900 0.222 0.000 1.376 294 G CA -0.278 44.767 45.100 -0.091 0.000 0.971 294 G HN 0.161 nan 8.290 nan 0.000 0.636 295 S N -0.733 115.070 115.700 0.173 0.000 2.713 295 S HA 0.926 5.397 4.470 0.002 0.000 0.296 295 S C 0.325 175.106 174.600 0.302 0.000 1.114 295 S CA 0.254 58.648 58.200 0.323 0.000 0.997 295 S CB 1.621 64.792 63.200 -0.049 0.000 1.249 295 S HN 2.035 nan 8.310 nan 0.000 0.534 296 M N -0.881 118.825 119.600 0.177 0.000 2.755 296 M HA 0.575 5.056 4.480 0.002 0.000 0.273 296 M C -1.330 174.952 176.300 -0.029 0.000 1.278 296 M CA -0.960 54.388 55.300 0.080 0.000 0.819 296 M CB 1.054 33.651 32.600 -0.005 0.000 1.694 296 M HN 0.519 nan 8.290 nan 0.000 0.460 297 I N 2.096 122.626 120.570 -0.067 0.000 2.742 297 I HA 0.168 4.340 4.170 0.002 0.000 0.287 297 I C 1.245 177.269 176.117 -0.155 0.000 1.186 297 I CA 1.809 63.050 61.300 -0.099 0.000 1.417 297 I CB 0.163 38.102 38.000 -0.102 0.000 1.377 297 I HN 1.132 nan 8.210 nan 0.000 0.556 298 G N 5.054 113.777 108.800 -0.129 0.000 2.176 298 G HA2 -0.262 3.699 3.960 0.002 0.000 0.253 298 G HA3 -0.262 3.699 3.960 0.002 0.000 0.253 298 G C -0.452 174.423 174.900 -0.042 0.000 0.979 298 G CA 0.083 45.096 45.100 -0.145 0.000 0.641 298 G HN 0.533 nan 8.290 nan 0.000 0.530 299 L N 0.466 121.657 121.223 -0.054 0.000 2.592 299 L HA 0.686 5.027 4.340 0.002 0.000 0.258 299 L C -0.957 175.762 176.870 -0.251 0.000 0.926 299 L CA 0.011 54.837 54.840 -0.024 0.000 0.885 299 L CB 1.920 44.048 42.059 0.114 0.000 1.380 299 L HN 0.653 nan 8.230 nan 0.000 0.415 300 N N 1.512 119.891 118.700 -0.534 0.000 3.277 300 N HA 0.360 5.101 4.740 0.002 0.000 0.278 300 N C 0.014 174.883 175.510 -1.068 0.000 1.544 300 N CA -0.510 51.829 53.050 -1.185 0.000 0.869 300 N CB 0.621 38.770 38.487 -0.565 0.000 1.584 300 N HN 0.346 nan 8.380 nan 0.000 0.564 301 K N -0.224 119.622 120.400 -0.923 0.000 2.020 301 K HA -0.139 4.182 4.320 0.002 0.000 0.212 301 K C 0.649 177.166 176.600 -0.138 0.000 1.050 301 K CA 2.219 58.326 56.287 -0.300 0.000 0.929 301 K CB -0.621 31.810 32.500 -0.116 0.000 0.714 301 K HN 0.555 nan 8.250 nan 0.000 0.443 302 D N 0.329 120.643 120.400 -0.143 0.000 2.078 302 D HA -0.155 4.486 4.640 0.002 0.000 0.193 302 D C 2.018 178.295 176.300 -0.038 0.000 0.990 302 D CA 1.404 55.363 54.000 -0.068 0.000 0.827 302 D CB -0.214 40.549 40.800 -0.061 0.000 0.975 302 D HN 0.163 nan 8.370 nan 0.000 0.451 303 I N 0.928 121.466 120.570 -0.054 0.000 2.151 303 I HA -0.230 3.941 4.170 0.002 0.000 0.243 303 I C 2.594 178.747 176.117 0.061 0.000 1.080 303 I CA 0.764 62.067 61.300 0.005 0.000 1.339 303 I CB -1.096 36.911 38.000 0.012 0.000 1.039 303 I HN 0.045 nan 8.210 nan 0.000 0.409 304 L N 0.672 121.930 121.223 0.059 0.000 2.017 304 L HA -0.195 4.146 4.340 0.002 0.000 0.208 304 L C 2.706 179.681 176.870 0.175 0.000 1.073 304 L CA 1.787 56.727 54.840 0.168 0.000 0.745 304 L CB -0.739 41.466 42.059 0.243 0.000 0.894 304 L HN 0.243 nan 8.230 nan 0.000 0.432 305 C N -0.799 118.557 119.300 0.094 0.000 2.425 305 C HA -0.169 4.292 4.460 0.002 0.000 0.277 305 C C 2.715 177.702 174.990 -0.005 0.000 1.280 305 C CA 0.800 59.844 59.018 0.043 0.000 1.744 305 C CB -0.870 26.877 27.740 0.010 0.000 1.989 305 C HN 0.604 nan 8.230 nan 0.000 0.491 306 Q N -1.154 118.661 119.800 0.025 0.000 2.084 306 Q HA -0.222 4.119 4.340 0.002 0.000 0.202 306 Q C 2.010 178.055 176.000 0.075 0.000 0.978 306 Q CA 1.747 57.561 55.803 0.019 0.000 0.844 306 Q CB -0.317 28.441 28.738 0.035 0.000 0.898 306 Q HN 0.831 nan 8.270 nan 0.000 0.426 307 Y N 0.671 120.981 120.300 0.017 0.000 2.242 307 Y HA -0.203 4.348 4.550 0.002 0.000 0.291 307 Y C 1.990 177.953 175.900 0.106 0.000 1.137 307 Y CA 0.909 59.050 58.100 0.069 0.000 1.181 307 Y CB -0.085 38.409 38.460 0.058 0.000 0.989 307 Y HN -0.152 nan 8.280 nan 0.000 0.527 308 V N 0.463 120.412 119.914 0.058 0.000 2.287 308 V HA -0.315 3.806 4.120 0.002 0.000 0.248 308 V C 2.170 178.162 176.094 -0.170 0.000 1.053 308 V CA 2.368 64.647 62.300 -0.034 0.000 1.027 308 V CB -0.647 31.179 31.823 0.005 0.000 0.646 308 V HN 0.400 nan 8.190 nan 0.000 0.447 309 E N -0.954 119.066 120.200 -0.301 0.000 2.077 309 E HA -0.248 4.103 4.350 0.002 0.000 0.193 309 E C 2.123 178.667 176.600 -0.094 0.000 0.989 309 E CA 1.678 57.773 56.400 -0.508 0.000 0.800 309 E CB -0.277 29.004 29.700 -0.699 0.000 0.746 309 E HN 0.748 nan 8.360 nan 0.000 0.452 310 Y N 1.089 121.281 120.300 -0.179 0.000 2.128 310 Y HA -0.251 4.300 4.550 0.002 0.000 0.284 310 Y C 2.207 178.000 175.900 -0.178 0.000 1.154 310 Y CA 1.395 59.413 58.100 -0.137 0.000 1.149 310 Y CB -0.172 38.200 38.460 -0.146 0.000 0.976 310 Y HN -0.019 nan 8.280 nan 0.000 0.505 311 I N -0.149 120.261 120.570 -0.268 0.000 2.315 311 I HA -0.243 3.928 4.170 0.002 0.000 0.248 311 I C 2.235 178.244 176.117 -0.180 0.000 1.117 311 I CA 1.949 63.055 61.300 -0.323 0.000 1.404 311 I CB -0.730 37.010 38.000 -0.434 0.000 1.071 311 I HN 0.277 nan 8.210 nan 0.000 0.419 312 T N 0.839 115.359 114.554 -0.057 0.000 2.720 312 T HA -0.162 4.189 4.350 0.002 0.000 0.268 312 T C 1.784 176.498 174.700 0.024 0.000 1.037 312 T CA 1.613 63.763 62.100 0.083 0.000 1.144 312 T CB -0.387 68.639 68.868 0.263 0.000 0.864 312 T HN 0.312 nan 8.240 nan 0.000 0.444 313 N N 1.134 119.837 118.700 0.004 0.000 2.043 313 N HA 0.003 4.744 4.740 0.002 0.000 0.193 313 N C 1.862 177.283 175.510 -0.149 0.000 1.037 313 N CA 1.043 54.057 53.050 -0.060 0.000 0.851 313 N CB -0.540 37.911 38.487 -0.061 0.000 1.027 313 N HN 0.377 nan 8.380 nan 0.000 0.422 314 I N 0.875 121.308 120.570 -0.227 0.000 2.163 314 I HA -0.261 3.910 4.170 0.002 0.000 0.243 314 I C 2.157 178.174 176.117 -0.167 0.000 1.085 314 I CA 1.019 62.184 61.300 -0.225 0.000 1.347 314 I CB -0.103 37.713 38.000 -0.307 0.000 1.044 314 I HN 0.092 nan 8.210 nan 0.000 0.408 315 R N 0.419 120.837 120.500 -0.138 0.000 2.075 315 R HA -0.077 4.264 4.340 0.002 0.000 0.232 315 R C 2.159 178.337 176.300 -0.205 0.000 1.126 315 R CA 1.435 57.480 56.100 -0.092 0.000 0.963 315 R CB -0.829 29.504 30.300 0.055 0.000 0.858 315 R HN 0.411 nan 8.270 nan 0.000 0.435 316 M N 0.972 120.394 119.600 -0.298 0.000 2.117 316 M HA -0.224 4.257 4.480 0.002 0.000 0.262 316 M C 2.393 178.511 176.300 -0.303 0.000 1.065 316 M CA 2.033 57.038 55.300 -0.492 0.000 1.114 316 M CB -0.344 32.004 32.600 -0.420 0.000 1.361 316 M HN 0.051 nan 8.290 nan 0.000 0.408 317 Q N 1.015 120.697 119.800 -0.198 0.000 2.084 317 Q HA -0.102 4.239 4.340 0.002 0.000 0.202 317 Q C 1.819 177.737 176.000 -0.136 0.000 0.978 317 Q CA 2.323 58.039 55.803 -0.144 0.000 0.844 317 Q CB -0.636 28.034 28.738 -0.115 0.000 0.898 317 Q HN 0.412 nan 8.270 nan 0.000 0.426 318 A N 0.549 123.284 122.820 -0.140 0.000 1.986 318 A HA -0.093 4.228 4.320 0.002 0.000 0.220 318 A C 1.815 179.327 177.584 -0.120 0.000 1.171 318 A CA 1.751 53.716 52.037 -0.119 0.000 0.640 318 A CB -0.709 18.228 19.000 -0.105 0.000 0.811 318 A HN 0.733 nan 8.150 nan 0.000 0.451 319 V N -4.085 115.740 119.914 -0.148 0.000 3.099 319 V HA 0.592 4.713 4.120 0.002 0.000 0.356 319 V C 0.975 177.008 176.094 -0.102 0.000 1.364 319 V CA 0.092 62.319 62.300 -0.122 0.000 1.229 319 V CB -0.980 30.765 31.823 -0.130 0.000 1.227 319 V HN 1.415 nan 8.190 nan 0.000 0.493 320 G N 1.037 109.778 108.800 -0.098 0.000 2.273 320 G HA2 -0.229 3.732 3.960 0.002 0.000 0.280 320 G HA3 -0.229 3.732 3.960 0.002 0.000 0.280 320 G C -0.230 174.630 174.900 -0.066 0.000 1.047 320 G CA 0.910 45.969 45.100 -0.069 0.000 0.869 320 G HN 0.624 nan 8.290 nan 0.000 0.502 321 L N -0.879 120.279 121.223 -0.107 0.000 2.304 321 L HA 0.546 4.887 4.340 0.002 0.000 0.268 321 L C 0.325 177.179 176.870 -0.028 0.000 1.010 321 L CA -1.222 53.580 54.840 -0.063 0.000 0.813 321 L CB 1.077 43.051 42.059 -0.142 0.000 1.315 321 L HN 0.005 nan 8.230 nan 0.000 0.445 322 D N 0.867 121.311 120.400 0.073 0.000 2.339 322 D HA 0.244 4.885 4.640 0.002 0.000 0.245 322 D C -0.624 175.738 176.300 0.102 0.000 1.115 322 D CA -0.282 53.757 54.000 0.065 0.000 0.917 322 D CB 1.585 42.380 40.800 -0.009 0.000 1.192 322 D HN 0.020 nan 8.370 nan 0.000 0.428 323 L N 4.538 125.772 121.223 0.019 0.000 2.313 323 L HA 0.182 4.524 4.340 0.002 0.000 0.282 323 L C -1.001 175.836 176.870 -0.055 0.000 1.092 323 L CA -1.019 53.801 54.840 -0.034 0.000 0.831 323 L CB 0.513 42.551 42.059 -0.034 0.000 1.159 323 L HN 0.302 nan 8.230 nan 0.000 0.442 324 P HA 0.087 nan 4.420 nan 0.000 0.245 324 P C -0.180 176.722 177.300 -0.665 0.000 1.203 324 P CA 0.524 63.337 63.100 -0.478 0.000 0.792 324 P CB 0.456 31.642 31.700 -0.856 0.000 0.997 325 F N 0.543 120.506 119.950 0.021 0.000 2.618 325 F HA 0.385 4.913 4.527 0.002 0.000 0.332 325 F C 0.923 176.735 175.800 0.021 0.000 1.061 325 F CA -1.350 56.663 58.000 0.022 0.000 0.974 325 F CB 0.303 39.312 39.000 0.015 0.000 1.310 325 F HN -0.274 nan 8.300 nan 0.000 0.491 326 Q N -0.282 119.671 119.800 0.254 0.000 2.432 326 Q HA 0.371 4.712 4.340 0.002 0.000 0.264 326 Q C -0.167 175.913 176.000 0.134 0.000 1.035 326 Q CA -0.498 55.393 55.803 0.146 0.000 0.908 326 Q CB 0.426 29.236 28.738 0.121 0.000 1.280 326 Q HN 0.704 nan 8.270 nan 0.000 0.455 327 T N 0.366 114.976 114.554 0.093 0.000 2.889 327 T HA 0.623 4.974 4.350 0.002 0.000 0.291 327 T C -0.384 174.380 174.700 0.106 0.000 0.995 327 T CA -0.761 61.390 62.100 0.085 0.000 1.092 327 T CB 0.747 69.646 68.868 0.051 0.000 0.954 327 T HN 0.921 nan 8.240 nan 0.000 0.506 328 R N 0.664 121.257 120.500 0.154 0.000 2.712 328 R HA 0.614 4.955 4.340 0.002 0.000 0.272 328 R C -0.783 175.653 176.300 0.227 0.000 1.032 328 R CA -1.019 55.174 56.100 0.154 0.000 0.874 328 R CB 0.555 30.935 30.300 0.135 0.000 1.256 328 R HN 0.706 nan 8.270 nan 0.000 0.468 329 S N 0.466 116.237 115.700 0.119 0.000 2.614 329 S HA 0.156 4.627 4.470 0.002 0.000 0.265 329 S C 0.137 174.622 174.600 -0.192 0.000 1.303 329 S CA -0.876 57.365 58.200 0.067 0.000 1.000 329 S CB 0.559 63.770 63.200 0.018 0.000 0.935 329 S HN 0.639 nan 8.310 nan 0.000 0.551 330 N N 2.645 121.061 118.700 -0.473 0.000 2.374 330 N HA 0.066 4.807 4.740 0.002 0.000 0.269 330 N C -1.140 174.128 175.510 -0.403 0.000 1.310 330 N CA -1.612 50.908 53.050 -0.882 0.000 0.877 330 N CB 0.570 38.733 38.487 -0.541 0.000 1.096 330 N HN 0.431 nan 8.380 nan 0.000 0.484 331 P HA -0.040 nan 4.420 nan 0.000 0.222 331 P C 0.389 177.612 177.300 -0.129 0.000 1.153 331 P CA 1.074 64.098 63.100 -0.125 0.000 0.798 331 P CB 0.071 31.751 31.700 -0.033 0.000 0.796 332 I N -3.532 116.874 120.570 -0.274 0.000 2.905 332 I HA 0.382 4.553 4.170 0.002 0.000 0.297 332 I C -1.896 173.758 176.117 -0.773 0.000 1.358 332 I CA -2.736 58.205 61.300 -0.600 0.000 0.975 332 I CB 1.399 38.866 38.000 -0.888 0.000 1.857 332 I HN -0.302 nan 8.210 nan 0.000 0.612 333 P HA -0.186 nan 4.420 nan 0.000 0.219 333 P C 1.503 178.687 177.300 -0.193 0.000 1.146 333 P CA 1.602 64.559 63.100 -0.237 0.000 0.808 333 P CB -0.191 31.457 31.700 -0.086 0.000 0.779 334 W N 0.133 121.459 121.300 0.043 0.000 2.424 334 W HA -0.077 4.584 4.660 0.002 0.000 0.264 334 W C 1.731 178.343 176.519 0.155 0.000 1.229 334 W CA -0.085 57.310 57.345 0.082 0.000 1.208 334 W CB -1.795 27.730 29.460 0.107 0.000 1.127 334 W HN -0.073 nan 8.180 nan 0.000 0.588 335 I N 2.318 122.721 120.570 -0.280 0.000 2.567 335 I HA -0.285 3.886 4.170 0.002 0.000 0.257 335 I C 1.778 177.935 176.117 0.066 0.000 1.184 335 I CA 1.250 62.503 61.300 -0.079 0.000 1.451 335 I CB -0.291 37.451 38.000 -0.430 0.000 1.089 335 I HN -0.098 nan 8.210 nan 0.000 0.441 336 N N 0.265 118.969 118.700 0.007 0.000 2.459 336 N HA -0.104 4.637 4.740 0.002 0.000 0.181 336 N C 1.540 177.007 175.510 -0.073 0.000 1.046 336 N CA 1.316 54.365 53.050 -0.002 0.000 0.904 336 N CB -0.216 38.271 38.487 -0.001 0.000 0.964 336 N HN 0.349 nan 8.380 nan 0.000 0.444 337 T N -0.604 113.882 114.554 -0.114 0.000 2.915 337 T HA -0.069 4.282 4.350 0.002 0.000 0.269 337 T C 1.156 175.454 174.700 -0.671 0.000 1.071 337 T CA 0.839 62.714 62.100 -0.376 0.000 1.132 337 T CB -0.108 68.484 68.868 -0.460 0.000 0.878 337 T HN 0.428 nan 8.240 nan 0.000 0.479 338 W N 0.043 121.152 121.300 -0.319 0.000 2.907 338 W HA 0.427 5.088 4.660 0.002 0.000 0.271 338 W C -0.070 176.137 176.519 -0.519 0.000 1.253 338 W CA -0.748 56.223 57.345 -0.624 0.000 1.501 338 W CB -0.030 28.523 29.460 -1.512 0.000 1.047 338 W HN 0.020 nan 8.180 nan 0.000 0.610 339 L N 0.735 121.876 121.223 -0.136 0.000 2.371 339 L HA 0.279 4.620 4.340 0.002 0.000 0.272 339 L C 0.984 177.828 176.870 -0.044 0.000 1.124 339 L CA -0.857 53.960 54.840 -0.038 0.000 0.816 339 L CB -0.012 42.115 42.059 0.114 0.000 1.129 339 L HN -0.124 nan 8.230 nan 0.000 0.448 340 V N 0.000 119.896 119.914 -0.030 0.000 2.409 340 V HA 0.000 4.121 4.120 0.002 0.000 0.244 340 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 340 V CB 0.000 31.837 31.823 0.023 0.000 1.184 340 V HN 0.000 nan 8.190 nan 0.000 0.556