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 1fr7_1_B DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQSH LHMGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASFK 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.530 176.519 0.019 0.000 1.175 5 W CA 0.000 57.356 57.345 0.018 0.000 1.226 5 W CB 0.000 29.334 29.460 -0.209 0.000 1.126 6 G N 0.613 109.603 108.800 0.318 0.000 2.694 6 G HA2 0.506 4.466 3.960 -0.000 0.000 0.246 6 G HA3 0.506 4.466 3.960 -0.000 0.000 0.246 6 G C -2.012 172.890 174.900 0.002 0.000 1.205 6 G CA -0.488 44.614 45.100 0.002 0.000 0.891 6 G HN 0.482 nan 8.290 nan 0.000 0.515 7 Y N 0.896 121.232 120.300 0.060 0.000 2.682 7 Y HA 0.469 5.019 4.550 -0.000 0.000 0.251 7 Y C 1.480 177.348 175.900 -0.054 0.000 1.172 7 Y CA -0.193 57.935 58.100 0.046 0.000 1.186 7 Y CB 1.010 39.497 38.460 0.045 0.000 1.216 7 Y HN 0.634 nan 8.280 nan 0.000 0.540 8 G N 0.109 108.927 108.800 0.031 0.000 2.547 8 G HA2 0.138 4.097 3.960 -0.000 0.000 0.291 8 G HA3 0.138 4.097 3.960 -0.000 0.000 0.291 8 G C 0.793 175.686 174.900 -0.012 0.000 1.211 8 G CA -0.405 44.702 45.100 0.010 0.000 0.950 8 G HN 0.176 nan 8.290 nan 0.000 0.504 9 K N -1.082 119.273 120.400 -0.074 0.000 2.103 9 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 9 K C 1.862 178.323 176.600 -0.232 0.000 1.048 9 K CA 1.744 57.911 56.287 -0.200 0.000 0.930 9 K CB -0.199 32.078 32.500 -0.372 0.000 0.716 9 K HN 0.663 nan 8.250 nan 0.000 0.444 10 H N -1.402 117.656 119.070 -0.020 0.000 2.575 10 H HA 0.145 4.701 4.556 -0.000 0.000 0.267 10 H C 0.234 175.255 175.328 -0.511 0.000 0.966 10 H CA 0.695 56.611 56.048 -0.220 0.000 1.165 10 H CB 0.320 30.002 29.762 -0.134 0.000 1.433 10 H HN 0.379 nan 8.280 nan 0.000 0.544 11 N N -0.472 118.160 118.700 -0.113 0.000 2.167 11 N HA 0.100 4.840 4.740 -0.000 0.000 0.234 11 N C 0.632 176.289 175.510 0.244 0.000 1.312 11 N CA 0.178 53.234 53.050 0.009 0.000 0.861 11 N CB -0.016 38.509 38.487 0.063 0.000 1.217 11 N HN 0.153 nan 8.380 nan 0.000 0.504 12 G N 1.242 110.142 108.800 0.167 0.000 2.588 12 G HA2 0.314 4.274 3.960 -0.000 0.000 0.278 12 G HA3 0.314 4.274 3.960 -0.000 0.000 0.278 12 G C -1.448 173.132 174.900 -0.534 0.000 1.307 12 G CA -1.151 43.935 45.100 -0.024 0.000 1.016 12 G HN -0.085 nan 8.290 nan 0.000 0.503 13 P HA -0.158 nan 4.420 nan 0.000 0.218 13 P C 1.527 178.358 177.300 -0.781 0.000 1.152 13 P CA 1.251 63.359 63.100 -1.653 0.000 0.857 13 P CB 0.225 31.300 31.700 -1.041 0.000 0.787 14 E N -2.038 117.905 120.200 -0.429 0.000 2.347 14 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 14 E C 1.683 178.193 176.600 -0.152 0.000 1.008 14 E CA 0.929 57.167 56.400 -0.269 0.000 0.852 14 E CB -0.665 28.854 29.700 -0.302 0.000 0.783 14 E HN 0.554 nan 8.360 nan 0.000 0.505 15 H N -1.935 117.122 119.070 -0.021 0.000 2.582 15 H HA 0.011 4.567 4.556 -0.000 0.000 0.269 15 H C 1.363 176.820 175.328 0.215 0.000 0.962 15 H CA 0.048 56.160 56.048 0.107 0.000 1.230 15 H CB 0.123 29.955 29.762 0.117 0.000 1.445 15 H HN 0.197 nan 8.280 nan 0.000 0.528 16 W N 2.005 123.416 121.300 0.185 0.000 2.325 16 W HA -0.197 4.463 4.660 -0.000 0.000 0.299 16 W C 2.516 179.130 176.519 0.160 0.000 1.215 16 W CA 1.553 58.992 57.345 0.157 0.000 1.244 16 W CB -1.411 28.067 29.460 0.031 0.000 1.140 16 W HN 0.581 nan 8.180 nan 0.000 0.523 17 H N -0.682 118.568 119.070 0.300 0.000 2.457 17 H HA -0.079 4.477 4.556 -0.000 0.000 0.297 17 H C 1.881 177.283 175.328 0.123 0.000 1.092 17 H CA 2.012 58.171 56.048 0.185 0.000 1.309 17 H CB -0.676 29.145 29.762 0.099 0.000 1.382 17 H HN 0.061 nan 8.280 nan 0.000 0.535 18 K N -0.116 119.957 120.400 -0.546 0.000 2.057 18 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 18 K C 1.185 177.662 176.600 -0.204 0.000 1.049 18 K CA 1.560 57.619 56.287 -0.380 0.000 0.931 18 K CB 0.120 32.432 32.500 -0.313 0.000 0.714 18 K HN 0.355 nan 8.250 nan 0.000 0.440 19 D N -1.080 119.194 120.400 -0.211 0.000 2.327 19 D HA 0.048 4.688 4.640 -0.000 0.000 0.205 19 D C -0.404 175.408 176.300 -0.812 0.000 0.989 19 D CA 0.628 54.324 54.000 -0.507 0.000 0.873 19 D CB 0.463 40.886 40.800 -0.628 0.000 0.955 19 D HN 0.004 nan 8.370 nan 0.000 0.515 20 F N 0.588 120.524 119.950 -0.023 0.000 2.660 20 F HA 0.287 4.814 4.527 -0.000 0.000 0.352 20 F C -1.661 174.162 175.800 0.039 0.000 1.257 20 F CA -1.932 56.055 58.000 -0.022 0.000 1.200 20 F CB 1.769 40.717 39.000 -0.088 0.000 1.473 20 F HN -0.219 nan 8.300 nan 0.000 0.561 21 P HA -0.226 nan 4.420 nan 0.000 0.220 21 P C 1.863 179.251 177.300 0.146 0.000 1.144 21 P CA 1.157 64.341 63.100 0.141 0.000 0.800 21 P CB 0.576 32.323 31.700 0.079 0.000 0.772 22 I N 0.107 120.761 120.570 0.141 0.000 2.850 22 I HA -0.108 4.061 4.170 -0.000 0.000 0.266 22 I C 2.104 178.294 176.117 0.122 0.000 1.257 22 I CA 0.343 61.710 61.300 0.111 0.000 1.465 22 I CB -1.009 37.046 38.000 0.092 0.000 1.091 22 I HN -0.145 nan 8.210 nan 0.000 0.467 23 A N -0.228 122.696 122.820 0.172 0.000 2.084 23 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 23 A C 2.076 179.731 177.584 0.118 0.000 1.161 23 A CA 1.478 53.624 52.037 0.182 0.000 0.653 23 A CB -0.499 18.673 19.000 0.288 0.000 0.802 23 A HN 0.485 nan 8.150 nan 0.000 0.457 24 K N -0.096 120.361 120.400 0.096 0.000 2.576 24 K HA 0.235 4.555 4.320 -0.000 0.000 0.209 24 K C 0.880 177.505 176.600 0.042 0.000 1.049 24 K CA 0.049 56.359 56.287 0.039 0.000 1.140 24 K CB 0.474 32.978 32.500 0.007 0.000 0.871 24 K HN 0.409 nan 8.250 nan 0.000 0.479 25 G N 0.702 109.538 108.800 0.060 0.000 2.611 25 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.273 25 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.273 25 G C 0.564 175.495 174.900 0.052 0.000 1.305 25 G CA -0.337 44.797 45.100 0.056 0.000 1.010 25 G HN 0.104 nan 8.290 nan 0.000 0.509 26 E N -0.528 119.704 120.200 0.054 0.000 2.299 26 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 26 E C 1.324 177.970 176.600 0.076 0.000 0.998 26 E CA 0.443 56.875 56.400 0.054 0.000 0.851 26 E CB 0.231 29.960 29.700 0.047 0.000 0.795 26 E HN 0.642 nan 8.360 nan 0.000 0.492 27 R N 0.723 121.281 120.500 0.097 0.000 2.738 27 R HA 0.284 4.624 4.340 -0.000 0.000 0.280 27 R C -0.158 176.245 176.300 0.171 0.000 1.456 27 R CA -0.419 55.767 56.100 0.143 0.000 1.612 27 R CB 0.449 30.838 30.300 0.148 0.000 1.286 27 R HN -0.242 nan 8.270 nan 0.000 0.660 28 Q N 0.905 120.791 119.800 0.144 0.000 2.227 28 Q HA 0.429 4.769 4.340 -0.000 0.000 0.245 28 Q C -0.466 175.633 176.000 0.165 0.000 0.926 28 Q CA -0.283 55.607 55.803 0.144 0.000 0.895 28 Q CB 2.211 31.007 28.738 0.097 0.000 1.230 28 Q HN 0.425 nan 8.270 nan 0.000 0.450 29 S N 1.897 117.691 115.700 0.156 0.000 2.599 29 S HA 0.666 5.135 4.470 -0.000 0.000 0.294 29 S C -2.374 172.205 174.600 -0.035 0.000 1.094 29 S CA -1.139 57.094 58.200 0.055 0.000 0.931 29 S CB 2.078 65.314 63.200 0.061 0.000 1.093 29 S HN 0.439 nan 8.310 nan 0.000 0.488 30 P HA 0.509 nan 4.420 nan 0.000 0.293 30 P C -0.927 176.190 177.300 -0.304 0.000 1.304 30 P CA -0.443 62.306 63.100 -0.585 0.000 0.767 30 P CB 0.516 31.674 31.700 -0.904 0.000 1.247 31 V N -4.469 115.260 119.914 -0.309 0.000 3.130 31 V HA 0.576 4.696 4.120 -0.000 0.000 0.310 31 V C -0.956 175.056 176.094 -0.136 0.000 1.158 31 V CA -1.107 61.062 62.300 -0.219 0.000 1.029 31 V CB 1.520 33.110 31.823 -0.388 0.000 1.057 31 V HN 0.444 nan 8.190 nan 0.000 0.436 32 D N 0.830 121.148 120.400 -0.137 0.000 2.264 32 D HA 0.469 5.109 4.640 -0.000 0.000 0.250 32 D C -0.407 175.787 176.300 -0.177 0.000 1.113 32 D CA -0.203 53.728 54.000 -0.115 0.000 0.871 32 D CB 1.063 41.803 40.800 -0.100 0.000 1.167 32 D HN 0.638 nan 8.370 nan 0.000 0.447 33 I N 3.445 123.885 120.570 -0.216 0.000 2.281 33 I HA 0.124 4.294 4.170 -0.000 0.000 0.293 33 I C -0.039 175.877 176.117 -0.336 0.000 1.085 33 I CA -0.412 60.660 61.300 -0.379 0.000 1.257 33 I CB 0.716 38.304 38.000 -0.686 0.000 1.430 33 I HN 0.401 nan 8.210 nan 0.000 0.489 34 D N 4.213 124.479 120.400 -0.223 0.000 2.352 34 D HA 0.031 4.671 4.640 -0.000 0.000 0.245 34 D C 1.585 177.832 176.300 -0.089 0.000 1.224 34 D CA -0.123 53.804 54.000 -0.120 0.000 0.879 34 D CB 0.966 41.728 40.800 -0.063 0.000 1.057 34 D HN 0.627 nan 8.370 nan 0.000 0.491 35 T N 0.900 115.428 114.554 -0.044 0.000 2.977 35 T HA -0.235 4.115 4.350 -0.000 0.000 0.271 35 T C 1.699 176.472 174.700 0.122 0.000 1.105 35 T CA 1.030 63.172 62.100 0.070 0.000 1.116 35 T CB -0.309 68.665 68.868 0.175 0.000 0.878 35 T HN 0.489 nan 8.240 nan 0.000 0.509 36 H N 1.680 120.751 119.070 0.002 0.000 2.502 36 H HA 0.092 4.648 4.556 -0.000 0.000 0.283 36 H C 2.158 177.487 175.328 0.002 0.000 1.015 36 H CA 1.688 57.740 56.048 0.007 0.000 1.298 36 H CB -0.057 29.703 29.762 -0.004 0.000 1.411 36 H HN 0.610 nan 8.280 nan 0.000 0.556 37 T N -3.428 111.083 114.554 -0.072 0.000 2.969 37 T HA 0.440 4.790 4.350 -0.000 0.000 0.250 37 T C 1.090 175.751 174.700 -0.065 0.000 1.021 37 T CA 0.094 62.121 62.100 -0.121 0.000 1.003 37 T CB -0.382 68.436 68.868 -0.082 0.000 1.040 37 T HN 0.363 nan 8.240 nan 0.000 0.492 38 A N 1.573 124.373 122.820 -0.034 0.000 2.531 38 A HA 0.488 4.808 4.320 -0.000 0.000 0.236 38 A C 0.168 177.766 177.584 0.023 0.000 1.062 38 A CA -0.009 52.034 52.037 0.009 0.000 0.760 38 A CB -0.018 19.007 19.000 0.042 0.000 0.995 38 A HN 0.559 nan 8.150 nan 0.000 0.501 39 K N 1.157 121.574 120.400 0.027 0.000 2.378 39 K HA 0.413 4.733 4.320 -0.000 0.000 0.252 39 K C -1.078 175.524 176.600 0.003 0.000 0.931 39 K CA -0.683 55.611 56.287 0.012 0.000 0.794 39 K CB 1.078 33.574 32.500 -0.006 0.000 1.181 39 K HN 0.673 nan 8.250 nan 0.000 0.425 40 Y N 2.789 123.014 120.300 -0.125 0.000 2.610 40 Y HA 0.104 4.654 4.550 -0.000 0.000 0.332 40 Y C -0.565 175.275 175.900 -0.099 0.000 1.201 40 Y CA 0.270 58.268 58.100 -0.169 0.000 1.465 40 Y CB 0.718 39.079 38.460 -0.165 0.000 1.283 40 Y HN 0.546 nan 8.280 nan 0.000 0.563 41 D N 8.622 128.536 120.400 -0.809 0.000 2.454 41 D HA 0.275 4.915 4.640 -0.000 0.000 0.247 41 D C -2.067 173.711 176.300 -0.869 0.000 1.129 41 D CA -2.372 51.235 54.000 -0.656 0.000 0.877 41 D CB 1.653 42.281 40.800 -0.287 0.000 1.082 41 D HN 0.385 nan 8.370 nan 0.000 0.537 42 P HA -0.105 nan 4.420 nan 0.000 0.226 42 P C 1.097 178.279 177.300 -0.196 0.000 1.153 42 P CA 0.574 63.405 63.100 -0.447 0.000 0.777 42 P CB 0.176 31.770 31.700 -0.175 0.000 0.794 43 S N -1.123 114.470 115.700 -0.178 0.000 2.561 43 S HA 0.006 4.475 4.470 -0.000 0.000 0.225 43 S C 0.910 175.472 174.600 -0.063 0.000 0.977 43 S CA -0.122 58.024 58.200 -0.090 0.000 0.926 43 S CB -1.183 61.974 63.200 -0.072 0.000 0.769 43 S HN 0.048 nan 8.310 nan 0.000 0.533 44 L N 2.566 123.739 121.223 -0.084 0.000 2.410 44 L HA 0.288 4.628 4.340 -0.000 0.000 0.273 44 L C 0.404 177.281 176.870 0.012 0.000 1.152 44 L CA -0.438 54.393 54.840 -0.015 0.000 0.855 44 L CB 0.517 42.576 42.059 -0.000 0.000 1.129 44 L HN 0.111 nan 8.230 nan 0.000 0.463 45 K N 3.390 123.807 120.400 0.029 0.000 2.090 45 K HA 0.436 4.756 4.320 -0.000 0.000 0.250 45 K C -2.297 174.334 176.600 0.051 0.000 1.004 45 K CA -2.168 54.135 56.287 0.026 0.000 0.919 45 K CB 0.027 32.533 32.500 0.009 0.000 1.045 45 K HN 0.198 nan 8.250 nan 0.000 0.471 46 P HA 0.029 nan 4.420 nan 0.000 0.266 46 P C -0.095 177.222 177.300 0.029 0.000 1.195 46 P CA -0.073 63.054 63.100 0.045 0.000 0.768 46 P CB 0.424 32.135 31.700 0.018 0.000 0.838 47 L N 2.442 123.698 121.223 0.055 0.000 2.380 47 L HA 0.216 4.556 4.340 -0.000 0.000 0.273 47 L C 0.407 177.227 176.870 -0.084 0.000 1.138 47 L CA 0.319 55.137 54.840 -0.037 0.000 0.832 47 L CB 0.731 42.769 42.059 -0.035 0.000 1.124 47 L HN 0.378 nan 8.230 nan 0.000 0.454 48 S N 3.950 119.568 115.700 -0.137 0.000 2.640 48 S HA 0.470 4.940 4.470 -0.000 0.000 0.320 48 S C -0.805 173.658 174.600 -0.229 0.000 1.097 48 S CA -0.612 57.499 58.200 -0.147 0.000 1.092 48 S CB 1.039 64.173 63.200 -0.109 0.000 0.988 48 S HN 0.331 nan 8.310 nan 0.000 0.470 49 V N 5.167 124.910 119.914 -0.286 0.000 2.293 49 V HA 0.407 4.527 4.120 -0.000 0.000 0.275 49 V C 0.008 175.832 176.094 -0.450 0.000 1.021 49 V CA -0.603 61.395 62.300 -0.502 0.000 0.815 49 V CB 1.075 32.515 31.823 -0.638 0.000 1.025 49 V HN 0.862 nan 8.190 nan 0.000 0.448 50 S N 5.019 120.532 115.700 -0.311 0.000 2.543 50 S HA 0.434 4.904 4.470 -0.000 0.000 0.299 50 S C -0.116 174.542 174.600 0.097 0.000 1.125 50 S CA -0.329 57.807 58.200 -0.107 0.000 1.098 50 S CB -0.017 63.158 63.200 -0.043 0.000 1.063 50 S HN 0.649 nan 8.310 nan 0.000 0.493 51 Y N 1.351 121.633 120.300 -0.031 0.000 2.612 51 Y HA 0.132 4.682 4.550 -0.000 0.000 0.250 51 Y C 1.706 177.600 175.900 -0.012 0.000 1.175 51 Y CA -1.562 56.520 58.100 -0.030 0.000 1.205 51 Y CB -0.277 38.163 38.460 -0.034 0.000 1.201 51 Y HN 0.589 nan 8.280 nan 0.000 0.532 52 D N -0.605 119.874 120.400 0.132 0.000 2.263 52 D HA -0.170 4.470 4.640 -0.000 0.000 0.208 52 D C 0.850 177.192 176.300 0.070 0.000 0.971 52 D CA 0.990 55.038 54.000 0.081 0.000 0.867 52 D CB 0.125 40.952 40.800 0.045 0.000 0.929 52 D HN 0.352 nan 8.370 nan 0.000 0.492 53 Q N 0.077 119.921 119.800 0.074 0.000 2.159 53 Q HA 0.327 4.667 4.340 -0.000 0.000 0.217 53 Q C 0.145 176.185 176.000 0.066 0.000 0.818 53 Q CA -0.334 55.505 55.803 0.060 0.000 1.008 53 Q CB 1.432 30.198 28.738 0.047 0.000 1.148 53 Q HN 0.241 nan 8.270 nan 0.000 0.491 54 A N 1.147 124.007 122.820 0.067 0.000 2.561 54 A HA 0.180 4.500 4.320 -0.000 0.000 0.234 54 A C 0.077 177.733 177.584 0.120 0.000 1.055 54 A CA 0.775 52.834 52.037 0.036 0.000 0.756 54 A CB 0.270 19.228 19.000 -0.070 0.000 0.986 54 A HN 0.097 nan 8.150 nan 0.000 0.505 55 T N 2.175 116.844 114.554 0.190 0.000 3.008 55 T HA 0.423 4.772 4.350 -0.000 0.000 0.328 55 T C 0.030 174.933 174.700 0.338 0.000 1.020 55 T CA 0.010 62.243 62.100 0.222 0.000 1.043 55 T CB 0.592 69.543 68.868 0.138 0.000 1.010 55 T HN 1.036 nan 8.240 nan 0.000 0.466 56 S N 3.092 119.003 115.700 0.352 0.000 2.592 56 S HA 0.540 5.010 4.470 -0.000 0.000 0.271 56 S C 0.910 175.525 174.600 0.026 0.000 1.326 56 S CA -0.758 57.494 58.200 0.087 0.000 1.024 56 S CB 0.836 64.077 63.200 0.068 0.000 0.921 56 S HN 0.571 nan 8.310 nan 0.000 0.527 57 L N 0.692 121.857 121.223 -0.097 0.000 2.515 57 L HA 0.411 4.751 4.340 -0.000 0.000 0.202 57 L C 1.077 177.929 176.870 -0.030 0.000 1.056 57 L CA -0.057 54.760 54.840 -0.038 0.000 0.847 57 L CB -0.007 42.026 42.059 -0.044 0.000 1.131 57 L HN 0.878 nan 8.230 nan 0.000 0.484 58 R N 0.650 121.084 120.500 -0.109 0.000 2.728 58 R HA 0.531 4.871 4.340 -0.000 0.000 0.274 58 R C -1.467 174.705 176.300 -0.212 0.000 1.030 58 R CA -0.814 55.245 56.100 -0.069 0.000 0.876 58 R CB 1.442 31.701 30.300 -0.068 0.000 1.259 58 R HN 0.044 nan 8.270 nan 0.000 0.468 59 I N -0.295 120.169 120.570 -0.177 0.000 2.493 59 I HA 0.697 4.867 4.170 -0.000 0.000 0.298 59 I C -1.269 174.698 176.117 -0.249 0.000 0.998 59 I CA -1.351 59.742 61.300 -0.345 0.000 1.137 59 I CB 1.664 39.503 38.000 -0.268 0.000 1.310 59 I HN 0.430 nan 8.210 nan 0.000 0.445 60 L N 3.913 124.931 121.223 -0.342 0.000 2.415 60 L HA 0.547 4.887 4.340 -0.000 0.000 0.256 60 L C -0.650 176.110 176.870 -0.184 0.000 1.010 60 L CA -0.608 54.108 54.840 -0.207 0.000 0.826 60 L CB 1.484 43.434 42.059 -0.182 0.000 1.405 60 L HN 0.618 nan 8.230 nan 0.000 0.410 61 N N 1.151 119.795 118.700 -0.092 0.000 2.524 61 N HA 0.227 4.967 4.740 -0.000 0.000 0.261 61 N C -0.536 174.935 175.510 -0.065 0.000 0.998 61 N CA -0.404 52.616 53.050 -0.050 0.000 0.915 61 N CB 0.909 39.387 38.487 -0.014 0.000 1.187 61 N HN 0.733 nan 8.380 nan 0.000 0.507 62 N N 2.865 121.524 118.700 -0.068 0.000 2.268 62 N HA 0.163 4.902 4.740 -0.000 0.000 0.204 62 N C 1.015 176.381 175.510 -0.240 0.000 1.124 62 N CA 0.369 53.362 53.050 -0.095 0.000 0.838 62 N CB -0.011 38.465 38.487 -0.019 0.000 0.994 62 N HN 0.670 nan 8.380 nan 0.000 0.489 63 G N -0.315 108.377 108.800 -0.180 0.000 2.179 63 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 63 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 63 G C 0.573 175.337 174.900 -0.227 0.000 0.977 63 G CA 0.726 45.685 45.100 -0.234 0.000 0.641 63 G HN 0.625 nan 8.290 nan 0.000 0.533 64 H N -0.359 118.794 119.070 0.138 0.000 2.800 64 H HA 0.658 5.214 4.556 -0.000 0.000 0.257 64 H C 1.043 176.571 175.328 0.334 0.000 0.967 64 H CA 0.836 57.040 56.048 0.259 0.000 1.192 64 H CB 1.042 30.879 29.762 0.125 0.000 1.441 64 H HN 1.082 nan 8.280 nan 0.000 0.461 65 A N 0.364 123.338 122.820 0.256 0.000 2.549 65 A HA 0.298 4.618 4.320 -0.000 0.000 0.291 65 A C -1.752 175.895 177.584 0.105 0.000 1.034 65 A CA -0.908 51.220 52.037 0.152 0.000 0.655 65 A CB -0.056 18.990 19.000 0.076 0.000 1.299 65 A HN 0.170 nan 8.150 nan 0.000 0.427 66 F N 2.383 122.335 119.950 0.003 0.000 2.572 66 F HA 0.454 4.981 4.527 -0.000 0.000 0.370 66 F C 0.182 175.971 175.800 -0.017 0.000 1.103 66 F CA 0.665 58.670 58.000 0.008 0.000 1.286 66 F CB 0.381 39.428 39.000 0.079 0.000 1.105 66 F HN 0.565 nan 8.300 nan 0.000 0.583 67 N N 4.064 122.164 118.700 -1.000 0.000 2.262 67 N HA 0.575 5.315 4.740 -0.000 0.000 0.295 67 N C -1.822 173.069 175.510 -1.032 0.000 1.161 67 N CA -0.587 52.001 53.050 -0.771 0.000 0.767 67 N CB 2.554 40.831 38.487 -0.349 0.000 1.499 67 N HN 0.382 nan 8.380 nan 0.000 0.476 68 V N 1.147 120.613 119.914 -0.748 0.000 2.638 68 V HA 0.357 4.476 4.120 -0.000 0.000 0.306 68 V C -0.471 175.229 176.094 -0.656 0.000 1.052 68 V CA -0.723 61.081 62.300 -0.826 0.000 0.885 68 V CB 2.136 33.288 31.823 -1.119 0.000 0.999 68 V HN 0.577 nan 8.190 nan 0.000 0.424 69 E N 3.276 123.116 120.200 -0.600 0.000 2.179 69 E HA 0.637 4.987 4.350 -0.000 0.000 0.275 69 E C -1.546 174.749 176.600 -0.509 0.000 0.945 69 E CA -0.374 55.786 56.400 -0.400 0.000 0.792 69 E CB 2.058 31.619 29.700 -0.232 0.000 1.125 69 E HN 0.522 nan 8.360 nan 0.000 0.397 70 F N 0.768 120.679 119.950 -0.066 0.000 2.523 70 F HA 0.170 4.697 4.527 -0.000 0.000 0.329 70 F C 0.526 176.331 175.800 0.008 0.000 1.061 70 F CA -1.049 56.937 58.000 -0.023 0.000 0.967 70 F CB 1.089 40.064 39.000 -0.041 0.000 1.218 70 F HN 0.291 nan 8.300 nan 0.000 0.480 71 D N 1.884 122.422 120.400 0.230 0.000 2.342 71 D HA 0.031 4.671 4.640 -0.000 0.000 0.260 71 D C -0.064 176.339 176.300 0.171 0.000 1.278 71 D CA -0.015 54.078 54.000 0.156 0.000 0.910 71 D CB 0.355 41.229 40.800 0.123 0.000 1.079 71 D HN 0.561 nan 8.370 nan 0.000 0.496 72 D N 1.120 121.637 120.400 0.195 0.000 2.559 72 D HA -0.056 4.584 4.640 -0.000 0.000 0.234 72 D C 0.824 177.280 176.300 0.259 0.000 1.226 72 D CA -0.223 53.923 54.000 0.243 0.000 0.830 72 D CB -0.329 40.732 40.800 0.436 0.000 1.028 72 D HN 0.199 nan 8.370 nan 0.000 0.492 73 S N -1.034 114.771 115.700 0.175 0.000 2.561 73 S HA 0.028 4.498 4.470 -0.000 0.000 0.225 73 S C 0.689 175.362 174.600 0.121 0.000 0.977 73 S CA 0.134 58.426 58.200 0.152 0.000 0.926 73 S CB -0.059 63.204 63.200 0.105 0.000 0.769 73 S HN 0.335 nan 8.310 nan 0.000 0.533 74 Q N -0.498 119.357 119.800 0.093 0.000 2.648 74 Q HA 0.330 4.670 4.340 -0.000 0.000 0.300 74 Q C -1.795 174.211 176.000 0.010 0.000 0.954 74 Q CA -0.913 54.919 55.803 0.048 0.000 0.757 74 Q CB 0.842 29.605 28.738 0.042 0.000 1.482 74 Q HN -0.020 nan 8.270 nan 0.000 0.437 75 D N 1.349 121.739 120.400 -0.017 0.000 2.982 75 D HA 0.047 4.687 4.640 -0.000 0.000 0.238 75 D C 0.336 176.631 176.300 -0.008 0.000 1.168 75 D CA 0.386 54.361 54.000 -0.041 0.000 0.947 75 D CB 0.270 41.038 40.800 -0.055 0.000 1.147 75 D HN 0.326 nan 8.370 nan 0.000 0.450 76 K N 0.127 120.534 120.400 0.011 0.000 2.031 76 K HA 0.054 4.374 4.320 -0.000 0.000 0.205 76 K C 0.891 177.517 176.600 0.043 0.000 1.049 76 K CA 0.636 56.941 56.287 0.030 0.000 0.939 76 K CB 0.369 32.896 32.500 0.044 0.000 0.717 76 K HN 0.072 nan 8.250 nan 0.000 0.438 77 A N 1.886 124.728 122.820 0.037 0.000 2.340 77 A HA 0.498 4.818 4.320 -0.000 0.000 0.297 77 A C -0.531 177.141 177.584 0.147 0.000 1.195 77 A CA -0.749 51.355 52.037 0.113 0.000 0.769 77 A CB 1.026 19.993 19.000 -0.055 0.000 1.163 77 A HN 0.064 nan 8.150 nan 0.000 0.472 78 V N 0.527 120.539 119.914 0.163 0.000 3.040 78 V HA 0.911 5.031 4.120 -0.000 0.000 0.312 78 V C -1.169 174.926 176.094 0.001 0.000 1.115 78 V CA -1.029 61.326 62.300 0.091 0.000 0.998 78 V CB 1.759 33.573 31.823 -0.016 0.000 1.042 78 V HN 0.989 nan 8.190 nan 0.000 0.433 79 L N 2.551 123.709 121.223 -0.108 0.000 2.341 79 L HA 0.815 5.155 4.340 -0.000 0.000 0.278 79 L C -0.292 176.475 176.870 -0.172 0.000 1.005 79 L CA 0.039 54.704 54.840 -0.292 0.000 0.818 79 L CB 1.283 42.934 42.059 -0.680 0.000 1.259 79 L HN 0.955 nan 8.230 nan 0.000 0.418 80 K N 2.981 123.278 120.400 -0.171 0.000 2.469 80 K HA 0.828 5.148 4.320 -0.000 0.000 0.268 80 K C -0.350 176.177 176.600 -0.122 0.000 1.027 80 K CA -0.612 55.616 56.287 -0.100 0.000 0.893 80 K CB 1.809 34.269 32.500 -0.067 0.000 1.460 80 K HN 0.883 nan 8.250 nan 0.000 0.449 81 G N -0.026 108.728 108.800 -0.077 0.000 2.645 81 G HA2 0.043 4.002 3.960 -0.000 0.000 0.239 81 G HA3 0.043 4.002 3.960 -0.000 0.000 0.239 81 G C 0.471 175.323 174.900 -0.081 0.000 1.331 81 G CA 0.153 45.215 45.100 -0.063 0.000 0.890 81 G HN 1.300 nan 8.290 nan 0.000 0.572 82 G N -0.931 107.856 108.800 -0.022 0.000 2.591 82 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.298 82 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.298 82 G C -0.365 174.549 174.900 0.024 0.000 1.195 82 G CA 1.719 46.842 45.100 0.038 0.000 0.989 82 G HN 1.591 nan 8.290 nan 0.000 0.551 83 P HA 0.261 nan 4.420 nan 0.000 0.255 83 P C 0.810 178.083 177.300 -0.046 0.000 1.248 83 P CA 0.202 63.298 63.100 -0.007 0.000 0.807 83 P CB 0.051 31.758 31.700 0.011 0.000 1.150 84 L N 0.519 121.684 121.223 -0.096 0.000 2.397 84 L HA 0.261 4.601 4.340 -0.000 0.000 0.271 84 L C 0.163 177.056 176.870 0.038 0.000 1.148 84 L CA 0.039 54.840 54.840 -0.065 0.000 0.825 84 L CB -0.004 41.949 42.059 -0.177 0.000 1.117 84 L HN -0.235 nan 8.230 nan 0.000 0.456 85 D N 1.957 122.429 120.400 0.120 0.000 2.414 85 D HA 0.585 5.225 4.640 -0.000 0.000 0.232 85 D C 0.301 176.657 176.300 0.093 0.000 1.070 85 D CA 0.720 54.767 54.000 0.079 0.000 0.839 85 D CB 1.467 42.301 40.800 0.055 0.000 1.079 85 D HN 0.758 nan 8.370 nan 0.000 0.521 86 G N 1.964 110.783 108.800 0.030 0.000 2.582 86 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.222 86 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.222 86 G C -0.531 174.360 174.900 -0.016 0.000 1.311 86 G CA -0.768 44.306 45.100 -0.044 0.000 0.915 86 G HN 0.443 nan 8.290 nan 0.000 0.528 87 T N 0.738 115.208 114.554 -0.141 0.000 2.794 87 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 87 T C -1.097 173.443 174.700 -0.265 0.000 0.987 87 T CA 0.030 62.058 62.100 -0.120 0.000 0.993 87 T CB 1.236 70.017 68.868 -0.146 0.000 0.939 87 T HN 0.498 nan 8.240 nan 0.000 0.449 88 Y N 1.700 121.887 120.300 -0.188 0.000 2.328 88 Y HA 0.469 5.019 4.550 -0.000 0.000 0.336 88 Y C 0.604 176.383 175.900 -0.202 0.000 0.960 88 Y CA -1.035 56.950 58.100 -0.191 0.000 1.134 88 Y CB 1.275 39.654 38.460 -0.135 0.000 1.166 88 Y HN 0.414 nan 8.280 nan 0.000 0.464 89 R N 3.237 123.535 120.500 -0.337 0.000 2.297 89 R HA 0.396 4.736 4.340 -0.000 0.000 0.308 89 R C -0.930 175.284 176.300 -0.143 0.000 1.029 89 R CA -0.952 54.928 56.100 -0.366 0.000 0.929 89 R CB 0.644 30.441 30.300 -0.838 0.000 1.046 89 R HN 0.705 nan 8.270 nan 0.000 0.461 90 L N 5.697 126.915 121.223 -0.009 0.000 2.462 90 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 90 L C 0.352 177.183 176.870 -0.064 0.000 1.166 90 L CA 0.871 55.577 54.840 -0.224 0.000 0.880 90 L CB 0.786 42.571 42.059 -0.456 0.000 1.142 90 L HN 0.872 nan 8.230 nan 0.000 0.473 91 I N 2.292 122.886 120.570 0.039 0.000 4.338 91 I HA 0.219 4.389 4.170 -0.000 0.000 0.315 91 I C -0.271 175.977 176.117 0.220 0.000 1.262 91 I CA 0.017 61.440 61.300 0.205 0.000 1.298 91 I CB 0.344 38.512 38.000 0.279 0.000 1.257 91 I HN 0.875 nan 8.210 nan 0.000 0.444 92 Q N -0.075 119.831 119.800 0.177 0.000 2.630 92 Q HA 0.546 4.886 4.340 -0.000 0.000 0.295 92 Q C -1.220 174.891 176.000 0.185 0.000 0.944 92 Q CA -0.693 55.230 55.803 0.200 0.000 0.766 92 Q CB 1.708 30.457 28.738 0.019 0.000 1.471 92 Q HN -0.021 nan 8.270 nan 0.000 0.416 93 S N 0.261 116.039 115.700 0.130 0.000 2.540 93 S HA 0.718 5.188 4.470 -0.000 0.000 0.275 93 S C -1.754 172.817 174.600 -0.049 0.000 1.123 93 S CA -0.495 57.723 58.200 0.031 0.000 0.907 93 S CB 0.905 64.213 63.200 0.180 0.000 1.081 93 S HN 0.794 nan 8.310 nan 0.000 0.476 94 H N 2.120 121.218 119.070 0.047 0.000 2.980 94 H HA 0.693 5.249 4.556 -0.000 0.000 0.367 94 H C -1.759 173.562 175.328 -0.012 0.000 1.206 94 H CA -0.978 55.054 56.048 -0.026 0.000 1.126 94 H CB 1.243 30.982 29.762 -0.039 0.000 1.838 94 H HN 0.493 nan 8.280 nan 0.000 0.552 95 L N 2.154 123.433 121.223 0.093 0.000 2.333 95 L HA 0.311 4.651 4.340 -0.000 0.000 0.280 95 L C -0.848 175.929 176.870 -0.155 0.000 1.004 95 L CA -0.367 54.445 54.840 -0.047 0.000 0.820 95 L CB 1.079 43.075 42.059 -0.106 0.000 1.247 95 L HN 0.618 nan 8.230 nan 0.000 0.416 96 H N 5.706 124.814 119.070 0.063 0.000 2.552 96 H HA 0.451 5.007 4.556 -0.000 0.000 0.311 96 H C -0.754 174.623 175.328 0.080 0.000 1.071 96 H CA -0.442 55.682 56.048 0.127 0.000 1.307 96 H CB 1.780 31.641 29.762 0.165 0.000 1.416 96 H HN 0.588 nan 8.280 nan 0.000 0.464 97 M N 2.212 121.922 119.600 0.183 0.000 2.465 97 M HA 0.485 4.965 4.480 -0.000 0.000 0.316 97 M C -0.186 176.244 176.300 0.217 0.000 1.121 97 M CA -0.471 54.905 55.300 0.127 0.000 0.934 97 M CB 1.854 34.486 32.600 0.053 0.000 1.692 97 M HN 0.559 nan 8.290 nan 0.000 0.444 98 G N 0.773 109.666 108.800 0.155 0.000 2.522 98 G HA2 0.479 4.439 3.960 -0.000 0.000 0.304 98 G HA3 0.479 4.439 3.960 -0.000 0.000 0.304 98 G C 0.168 175.170 174.900 0.171 0.000 1.210 98 G CA -0.125 45.102 45.100 0.211 0.000 0.960 98 G HN 0.935 nan 8.290 nan 0.000 0.497 99 S N -1.280 114.535 115.700 0.192 0.000 2.517 99 S HA 0.327 4.797 4.470 -0.000 0.000 0.214 99 S C 0.536 175.195 174.600 0.099 0.000 0.991 99 S CA -0.122 58.158 58.200 0.134 0.000 0.906 99 S CB -0.204 63.082 63.200 0.144 0.000 0.789 99 S HN 0.314 nan 8.310 nan 0.000 0.513 100 L N 1.017 122.297 121.223 0.095 0.000 2.409 100 L HA 0.508 4.848 4.340 -0.000 0.000 0.262 100 L C -0.106 176.785 176.870 0.036 0.000 0.992 100 L CA -0.898 53.978 54.840 0.060 0.000 0.817 100 L CB 1.757 43.852 42.059 0.059 0.000 1.350 100 L HN -0.184 nan 8.230 nan 0.000 0.411 101 D N 1.686 122.099 120.400 0.021 0.000 2.228 101 D HA -0.125 4.515 4.640 -0.000 0.000 0.203 101 D C 1.804 178.087 176.300 -0.028 0.000 0.988 101 D CA 1.580 55.584 54.000 0.006 0.000 0.864 101 D CB 0.091 40.894 40.800 0.006 0.000 0.928 101 D HN 0.825 nan 8.370 nan 0.000 0.469 102 G N -0.321 108.458 108.800 -0.036 0.000 2.848 102 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.208 102 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.208 102 G C 0.416 175.245 174.900 -0.120 0.000 1.152 102 G CA 0.078 45.131 45.100 -0.078 0.000 0.789 102 G HN 0.382 nan 8.290 nan 0.000 0.531 103 Q N -3.351 116.382 119.800 -0.112 0.000 2.534 103 Q HA 0.609 4.949 4.340 -0.000 0.000 0.290 103 Q C 0.089 175.929 176.000 -0.267 0.000 0.991 103 Q CA -0.522 55.136 55.803 -0.242 0.000 0.783 103 Q CB 1.567 30.235 28.738 -0.116 0.000 1.470 103 Q HN 0.346 nan 8.270 nan 0.000 0.406 104 G N 0.539 108.952 108.800 -0.645 0.000 3.382 104 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.214 104 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.214 104 G C 0.042 174.714 174.900 -0.380 0.000 1.025 104 G CA 0.098 44.938 45.100 -0.433 0.000 0.869 104 G HN 1.103 nan 8.290 nan 0.000 0.458 105 S N 0.508 116.034 115.700 -0.289 0.000 2.603 105 S HA 0.607 5.077 4.470 -0.000 0.000 0.268 105 S C 0.836 175.387 174.600 -0.080 0.000 1.317 105 S CA 0.530 58.733 58.200 0.005 0.000 1.012 105 S CB 2.103 65.475 63.200 0.287 0.000 0.926 105 S HN 0.351 nan 8.310 nan 0.000 0.539 106 E N 0.791 121.061 120.200 0.116 0.000 2.079 106 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 106 E C -0.061 176.523 176.600 -0.027 0.000 0.961 106 E CA 0.566 56.999 56.400 0.054 0.000 0.823 106 E CB -0.192 29.497 29.700 -0.019 0.000 0.789 106 E HN 0.773 nan 8.360 nan 0.000 0.459 107 H N 0.534 119.721 119.070 0.195 0.000 2.607 107 H HA 0.157 4.713 4.556 -0.000 0.000 0.367 107 H C 0.099 175.559 175.328 0.220 0.000 1.181 107 H CA 0.463 56.629 56.048 0.196 0.000 1.402 107 H CB 1.004 30.935 29.762 0.282 0.000 1.474 107 H HN 0.024 nan 8.280 nan 0.000 0.596 108 T N -1.279 113.383 114.554 0.181 0.000 2.906 108 T HA 0.596 4.946 4.350 -0.000 0.000 0.295 108 T C -1.039 173.631 174.700 -0.050 0.000 1.075 108 T CA -1.015 61.085 62.100 -0.001 0.000 1.005 108 T CB 1.173 69.995 68.868 -0.078 0.000 1.136 108 T HN 0.278 nan 8.240 nan 0.000 0.498 109 V N 2.313 122.154 119.914 -0.122 0.000 2.349 109 V HA 0.383 4.503 4.120 -0.000 0.000 0.284 109 V C -0.526 175.492 176.094 -0.127 0.000 1.014 109 V CA -0.633 61.574 62.300 -0.154 0.000 0.826 109 V CB 0.675 32.466 31.823 -0.054 0.000 1.009 109 V HN 1.119 nan 8.190 nan 0.000 0.431 110 D N 4.856 125.179 120.400 -0.128 0.000 2.708 110 D HA -0.174 4.466 4.640 -0.000 0.000 0.236 110 D C 1.079 177.321 176.300 -0.096 0.000 1.146 110 D CA 0.996 54.943 54.000 -0.089 0.000 0.662 110 D CB -0.448 40.320 40.800 -0.053 0.000 1.059 110 D HN 0.859 nan 8.370 nan 0.000 0.428 111 K N -3.576 116.761 120.400 -0.106 0.000 3.584 111 K HA -0.291 4.029 4.320 -0.000 0.000 0.300 111 K C 0.588 177.101 176.600 -0.144 0.000 1.285 111 K CA 1.638 57.861 56.287 -0.105 0.000 1.008 111 K CB -1.372 31.078 32.500 -0.083 0.000 1.271 111 K HN 0.514 nan 8.250 nan 0.000 0.447 112 K N 3.092 123.381 120.400 -0.184 0.000 2.368 112 K HA 0.183 4.503 4.320 -0.000 0.000 0.282 112 K C -0.425 175.957 176.600 -0.364 0.000 1.035 112 K CA 0.228 56.344 56.287 -0.285 0.000 0.973 112 K CB 0.662 32.959 32.500 -0.338 0.000 0.957 112 K HN 0.054 nan 8.250 nan 0.000 0.474 113 K N 3.529 123.698 120.400 -0.384 0.000 2.164 113 K HA 0.274 4.594 4.320 -0.000 0.000 0.258 113 K C -0.818 175.497 176.600 -0.474 0.000 0.951 113 K CA -0.793 55.274 56.287 -0.367 0.000 0.844 113 K CB 1.012 33.303 32.500 -0.348 0.000 1.099 113 K HN 0.443 nan 8.250 nan 0.000 0.435 114 Y N -0.300 119.840 120.300 -0.267 0.000 2.545 114 Y HA 0.238 4.788 4.550 -0.000 0.000 0.324 114 Y C 1.329 177.159 175.900 -0.117 0.000 1.220 114 Y CA -0.353 57.646 58.100 -0.169 0.000 1.290 114 Y CB 1.191 39.579 38.460 -0.121 0.000 1.355 114 Y HN 0.743 nan 8.280 nan 0.000 0.516 115 A N 0.687 123.575 122.820 0.113 0.000 2.121 115 A HA 0.394 4.713 4.320 -0.000 0.000 0.218 115 A C 0.689 178.305 177.584 0.052 0.000 1.154 115 A CA 1.521 53.587 52.037 0.048 0.000 0.679 115 A CB -0.568 18.468 19.000 0.061 0.000 0.795 115 A HN 0.774 nan 8.150 nan 0.000 0.458 116 A N -1.697 121.188 122.820 0.108 0.000 2.544 116 A HA 0.636 4.956 4.320 -0.000 0.000 0.291 116 A C -1.080 176.600 177.584 0.161 0.000 1.055 116 A CA -0.193 51.899 52.037 0.091 0.000 0.651 116 A CB 0.548 19.562 19.000 0.023 0.000 1.296 116 A HN 0.229 nan 8.150 nan 0.000 0.431 117 E N 0.120 120.396 120.200 0.127 0.000 2.291 117 E HA 0.535 4.885 4.350 -0.000 0.000 0.276 117 E C -2.062 174.516 176.600 -0.036 0.000 0.896 117 E CA -0.565 55.896 56.400 0.101 0.000 0.774 117 E CB 1.677 31.480 29.700 0.172 0.000 1.227 117 E HN 0.741 nan 8.360 nan 0.000 0.413 118 L N 4.461 125.667 121.223 -0.029 0.000 2.307 118 L HA 0.457 4.797 4.340 -0.000 0.000 0.282 118 L C -1.293 175.620 176.870 0.072 0.000 1.051 118 L CA -0.118 54.710 54.840 -0.020 0.000 0.804 118 L CB 1.053 43.141 42.059 0.047 0.000 1.197 118 L HN 0.644 nan 8.230 nan 0.000 0.431 119 H N 5.114 124.197 119.070 0.021 0.000 2.529 119 H HA 0.500 5.056 4.556 -0.000 0.000 0.348 119 H C -1.072 174.164 175.328 -0.154 0.000 1.079 119 H CA -0.869 55.158 56.048 -0.035 0.000 1.198 119 H CB 1.700 31.424 29.762 -0.064 0.000 1.521 119 H HN 0.451 nan 8.280 nan 0.000 0.514 120 L N 4.405 125.677 121.223 0.081 0.000 2.295 120 L HA 0.309 4.649 4.340 -0.000 0.000 0.281 120 L C -0.646 176.140 176.870 -0.139 0.000 1.018 120 L CA -0.878 53.940 54.840 -0.036 0.000 0.841 120 L CB 1.330 43.431 42.059 0.069 0.000 1.218 120 L HN 0.360 nan 8.230 nan 0.000 0.424 121 V N 2.571 122.378 119.914 -0.178 0.000 2.432 121 V HA 0.303 4.423 4.120 -0.000 0.000 0.275 121 V C -0.465 175.529 176.094 -0.166 0.000 1.043 121 V CA -0.553 61.711 62.300 -0.060 0.000 0.925 121 V CB 0.780 32.682 31.823 0.133 0.000 0.985 121 V HN 0.605 nan 8.190 nan 0.000 0.466 122 H N 3.459 122.622 119.070 0.154 0.000 2.690 122 H HA 0.628 5.184 4.556 -0.000 0.000 0.368 122 H C -0.709 174.862 175.328 0.405 0.000 1.150 122 H CA -0.704 55.464 56.048 0.200 0.000 1.174 122 H CB 1.527 31.351 29.762 0.104 0.000 1.684 122 H HN 0.791 nan 8.280 nan 0.000 0.538 123 W N 1.260 122.800 121.300 0.400 0.000 2.666 123 W HA 0.423 5.083 4.660 -0.000 0.000 0.334 123 W C -0.611 175.954 176.519 0.076 0.000 1.051 123 W CA -0.947 56.582 57.345 0.307 0.000 1.224 123 W CB 0.852 30.487 29.460 0.292 0.000 1.405 123 W HN 0.461 nan 8.180 nan 0.000 0.513 124 N N 3.259 121.975 118.700 0.027 0.000 2.434 124 N HA -0.022 4.718 4.740 -0.000 0.000 0.268 124 N C 0.600 176.011 175.510 -0.165 0.000 1.256 124 N CA 0.619 53.294 53.050 -0.626 0.000 0.914 124 N CB 0.814 38.984 38.487 -0.529 0.000 1.088 124 N HN 0.535 nan 8.380 nan 0.000 0.478 128 Y N 1.383 121.738 120.300 0.093 0.000 2.457 128 Y HA 0.361 4.911 4.550 -0.000 0.000 0.263 128 Y C 1.777 177.729 175.900 0.087 0.000 1.164 128 Y CA 0.598 58.745 58.100 0.077 0.000 1.274 128 Y CB 1.059 39.548 38.460 0.048 0.000 1.097 128 Y HN 0.462 nan 8.280 nan 0.000 0.523 129 G N 0.556 109.534 108.800 0.296 0.000 2.708 129 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.229 129 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.229 129 G C -0.009 174.935 174.900 0.074 0.000 1.236 129 G CA 0.682 45.908 45.100 0.210 0.000 0.749 129 G HN 0.457 nan 8.290 nan 0.000 0.515 130 D N -1.637 118.593 120.400 -0.283 0.000 2.639 130 D HA 0.498 5.138 4.640 -0.000 0.000 0.271 130 D C 0.578 176.254 176.300 -1.041 0.000 1.254 130 D CA -0.229 53.210 54.000 -0.936 0.000 0.810 130 D CB -0.025 40.532 40.800 -0.406 0.000 1.351 130 D HN 0.350 nan 8.370 nan 0.000 0.427 131 F N 1.250 120.343 119.950 -1.429 0.000 2.091 131 F HA 0.023 4.550 4.527 0.000 0.000 0.299 131 F C 2.206 177.780 175.800 -0.376 0.000 1.103 131 F CA 2.808 60.289 58.000 -0.864 0.000 1.228 131 F CB -0.488 38.133 39.000 -0.633 0.000 0.984 131 F HN 0.535 nan 8.300 nan 0.000 0.477 132 G N 0.483 109.144 108.800 -0.233 0.000 2.469 132 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 132 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 132 G C 1.745 176.482 174.900 -0.270 0.000 1.150 132 G CA 0.985 45.963 45.100 -0.204 0.000 0.763 132 G HN 0.271 nan 8.290 nan 0.000 0.561 133 K N 0.757 121.008 120.400 -0.247 0.000 2.116 133 K HA 0.178 4.498 4.320 -0.000 0.000 0.203 133 K C 2.886 179.285 176.600 -0.335 0.000 1.052 133 K CA 0.935 57.089 56.287 -0.221 0.000 0.952 133 K CB -0.536 31.895 32.500 -0.113 0.000 0.729 133 K HN 0.267 nan 8.250 nan 0.000 0.446 134 A N 1.420 124.060 122.820 -0.299 0.000 1.902 134 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 134 A C 2.342 179.705 177.584 -0.369 0.000 1.181 134 A CA 1.442 53.320 52.037 -0.266 0.000 0.623 134 A CB -0.817 18.229 19.000 0.076 0.000 0.818 134 A HN 0.089 nan 8.150 nan 0.000 0.443 135 V N 0.173 119.789 119.914 -0.496 0.000 2.982 135 V HA -0.171 3.949 4.120 -0.000 0.000 0.265 135 V C 1.724 177.648 176.094 -0.283 0.000 1.122 135 V CA 1.864 63.901 62.300 -0.439 0.000 1.143 135 V CB -0.570 30.895 31.823 -0.598 0.000 0.726 135 V HN 0.600 nan 8.190 nan 0.000 0.507 136 Q N -0.499 119.122 119.800 -0.297 0.000 2.280 136 Q HA 0.212 4.552 4.340 -0.000 0.000 0.201 136 Q C 0.031 175.884 176.000 -0.245 0.000 0.890 136 Q CA 0.209 55.875 55.803 -0.229 0.000 0.947 136 Q CB 0.550 29.163 28.738 -0.208 0.000 1.081 136 Q HN 0.602 nan 8.270 nan 0.000 0.502 137 Q N 0.275 119.892 119.800 -0.304 0.000 2.365 137 Q HA 0.276 4.616 4.340 -0.000 0.000 0.269 137 Q C -1.839 174.099 176.000 -0.104 0.000 1.061 137 Q CA -2.021 53.620 55.803 -0.271 0.000 0.816 137 Q CB 1.811 30.179 28.738 -0.617 0.000 1.325 137 Q HN -0.131 nan 8.270 nan 0.000 0.446 138 P HA -0.174 nan 4.420 nan 0.000 0.217 138 P C 0.280 177.619 177.300 0.064 0.000 1.148 138 P CA 1.574 64.688 63.100 0.022 0.000 0.828 138 P CB 0.300 32.022 31.700 0.037 0.000 0.783 139 D N -1.502 118.975 120.400 0.129 0.000 2.559 139 D HA 0.137 4.777 4.640 -0.000 0.000 0.234 139 D C 1.616 178.128 176.300 0.354 0.000 1.226 139 D CA -0.376 53.757 54.000 0.221 0.000 0.830 139 D CB -0.960 39.979 40.800 0.232 0.000 1.028 139 D HN 0.050 nan 8.370 nan 0.000 0.492 140 G N 0.255 109.192 108.800 0.228 0.000 2.403 140 G HA2 0.097 4.057 3.960 -0.000 0.000 0.216 140 G HA3 0.097 4.057 3.960 -0.000 0.000 0.216 140 G C 0.675 175.782 174.900 0.344 0.000 1.154 140 G CA 0.285 45.532 45.100 0.245 0.000 0.784 140 G HN 0.293 nan 8.290 nan 0.000 0.538 141 L N -0.261 121.119 121.223 0.260 0.000 2.323 141 L HA 0.750 5.090 4.340 -0.000 0.000 0.265 141 L C -0.585 176.312 176.870 0.044 0.000 1.012 141 L CA -1.156 53.838 54.840 0.256 0.000 0.820 141 L CB 2.442 44.559 42.059 0.097 0.000 1.334 141 L HN 0.038 nan 8.230 nan 0.000 0.427 142 A N 1.916 124.702 122.820 -0.057 0.000 2.357 142 A HA 0.744 5.064 4.320 -0.000 0.000 0.295 142 A C -1.098 176.352 177.584 -0.224 0.000 1.121 142 A CA -0.437 51.351 52.037 -0.415 0.000 0.742 142 A CB 1.460 19.932 19.000 -0.880 0.000 1.181 142 A HN 0.345 nan 8.150 nan 0.000 0.454 143 V N 3.323 122.952 119.914 -0.475 0.000 2.448 143 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 143 V C -0.545 175.355 176.094 -0.324 0.000 1.025 143 V CA -0.552 61.469 62.300 -0.464 0.000 0.859 143 V CB 1.455 32.627 31.823 -1.086 0.000 0.988 143 V HN 0.822 nan 8.190 nan 0.000 0.431 144 L N 4.668 125.870 121.223 -0.035 0.000 2.265 144 L HA 0.808 5.148 4.340 -0.000 0.000 0.288 144 L C 0.585 177.555 176.870 0.167 0.000 1.058 144 L CA 0.469 55.335 54.840 0.042 0.000 0.809 144 L CB 1.013 43.135 42.059 0.105 0.000 1.179 144 L HN 0.742 nan 8.230 nan 0.000 0.429 145 G N 6.228 115.151 108.800 0.204 0.000 2.372 145 G HA2 0.641 4.601 3.960 -0.000 0.000 0.323 145 G HA3 0.641 4.601 3.960 -0.000 0.000 0.323 145 G C -0.991 173.884 174.900 -0.041 0.000 1.152 145 G CA -0.419 44.843 45.100 0.270 0.000 0.906 145 G HN 0.577 nan 8.290 nan 0.000 0.460 146 I N 1.816 122.351 120.570 -0.058 0.000 2.447 146 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 146 I C -0.798 175.213 176.117 -0.178 0.000 1.023 146 I CA -0.660 60.554 61.300 -0.143 0.000 1.083 146 I CB 1.912 39.913 38.000 0.001 0.000 1.245 146 I HN 0.236 nan 8.210 nan 0.000 0.434 147 F N 6.080 125.981 119.950 -0.081 0.000 2.418 147 F HA 0.418 4.945 4.527 -0.000 0.000 0.341 147 F C -0.025 175.687 175.800 -0.146 0.000 1.120 147 F CA -0.369 57.492 58.000 -0.232 0.000 1.232 147 F CB 0.612 39.114 39.000 -0.830 0.000 1.175 147 F HN 0.158 nan 8.300 nan 0.000 0.569 148 L N 3.171 124.495 121.223 0.167 0.000 2.365 148 L HA 0.501 4.841 4.340 -0.000 0.000 0.273 148 L C -0.435 176.550 176.870 0.192 0.000 1.000 148 L CA -0.692 54.224 54.840 0.128 0.000 0.819 148 L CB 1.913 44.017 42.059 0.075 0.000 1.284 148 L HN 0.625 nan 8.230 nan 0.000 0.418 149 K N 1.556 122.057 120.400 0.168 0.000 2.395 149 K HA 0.781 5.101 4.320 -0.000 0.000 0.247 149 K C -1.154 175.507 176.600 0.101 0.000 0.973 149 K CA -0.936 55.454 56.287 0.171 0.000 0.828 149 K CB 2.391 35.018 32.500 0.210 0.000 1.272 149 K HN 0.221 nan 8.250 nan 0.000 0.439 150 V N 1.273 121.232 119.914 0.076 0.000 2.530 150 V HA 0.614 4.734 4.120 -0.000 0.000 0.282 150 V C 0.110 176.233 176.094 0.049 0.000 1.048 150 V CA 1.273 63.607 62.300 0.057 0.000 0.997 150 V CB 0.380 32.229 31.823 0.044 0.000 0.987 150 V HN 1.084 nan 8.190 nan 0.000 0.477 151 G N 4.325 113.152 108.800 0.045 0.000 2.825 151 G HA2 0.180 4.139 3.960 -0.000 0.000 0.100 151 G HA3 0.180 4.139 3.960 -0.000 0.000 0.100 151 G C -0.297 174.624 174.900 0.034 0.000 1.195 151 G CA 0.159 45.282 45.100 0.037 0.000 1.317 151 G HN 0.742 nan 8.290 nan 0.000 0.632 152 S N 0.959 116.679 115.700 0.032 0.000 2.576 152 S HA 0.576 5.046 4.470 -0.000 0.000 0.276 152 S C 0.778 175.398 174.600 0.033 0.000 1.339 152 S CA 0.243 58.461 58.200 0.029 0.000 1.039 152 S CB 1.118 64.333 63.200 0.025 0.000 0.902 152 S HN 1.217 nan 8.310 nan 0.000 0.516 153 A N 2.406 125.244 122.820 0.031 0.000 2.466 153 A HA 0.344 4.664 4.320 -0.000 0.000 0.238 153 A C 0.231 177.837 177.584 0.035 0.000 1.074 153 A CA -0.084 51.974 52.037 0.035 0.000 0.774 153 A CB 0.060 19.078 19.000 0.029 0.000 1.015 153 A HN 0.696 nan 8.150 nan 0.000 0.498 154 K N 2.573 122.999 120.400 0.043 0.000 2.293 154 K HA 0.467 4.787 4.320 -0.000 0.000 0.267 154 K C -2.262 174.359 176.600 0.035 0.000 1.010 154 K CA -1.845 54.465 56.287 0.038 0.000 0.875 154 K CB 1.352 33.880 32.500 0.045 0.000 1.106 154 K HN 0.299 nan 8.250 nan 0.000 0.450 155 P HA -0.115 nan 4.420 nan 0.000 0.215 155 P C 0.950 178.263 177.300 0.022 0.000 1.157 155 P CA 1.193 64.307 63.100 0.023 0.000 0.868 155 P CB 0.127 31.837 31.700 0.016 0.000 0.788 156 G N -1.085 107.716 108.800 0.002 0.000 2.615 156 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.213 156 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.213 156 G C 1.244 176.123 174.900 -0.035 0.000 1.135 156 G CA 0.300 45.378 45.100 -0.037 0.000 0.772 156 G HN 0.270 nan 8.290 nan 0.000 0.542 157 L N -1.461 119.785 121.223 0.038 0.000 2.749 157 L HA 0.185 4.525 4.340 -0.000 0.000 0.242 157 L C 2.519 179.452 176.870 0.106 0.000 1.103 157 L CA 0.110 55.014 54.840 0.107 0.000 0.906 157 L CB 0.353 42.500 42.059 0.147 0.000 1.228 157 L HN 0.153 nan 8.230 nan 0.000 0.517 158 Q N 1.115 120.960 119.800 0.075 0.000 2.124 158 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 158 Q C 1.878 177.927 176.000 0.081 0.000 0.977 158 Q CA 1.791 57.627 55.803 0.055 0.000 0.850 158 Q CB 0.045 28.808 28.738 0.042 0.000 0.901 158 Q HN 0.269 nan 8.270 nan 0.000 0.429 159 K N -1.147 119.343 120.400 0.150 0.000 2.147 159 K HA -0.073 4.246 4.320 -0.000 0.000 0.205 159 K C 1.947 178.766 176.600 0.366 0.000 1.049 159 K CA 1.233 57.669 56.287 0.249 0.000 0.936 159 K CB 0.016 32.696 32.500 0.299 0.000 0.722 159 K HN 0.052 nan 8.250 nan 0.000 0.446 160 V N 0.512 120.582 119.914 0.260 0.000 2.346 160 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 160 V C 2.134 178.154 176.094 -0.124 0.000 1.037 160 V CA 1.211 63.510 62.300 -0.001 0.000 1.029 160 V CB -0.067 31.744 31.823 -0.021 0.000 0.663 160 V HN 0.057 nan 8.190 nan 0.000 0.454 161 V N 0.491 120.298 119.914 -0.179 0.000 2.380 161 V HA -0.288 3.831 4.120 -0.000 0.000 0.251 161 V C 2.196 178.173 176.094 -0.194 0.000 1.063 161 V CA 2.208 64.303 62.300 -0.342 0.000 1.055 161 V CB -0.693 30.979 31.823 -0.252 0.000 0.657 161 V HN 0.603 nan 8.190 nan 0.000 0.455 162 D N 0.094 120.457 120.400 -0.062 0.000 2.264 162 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 162 D C 1.662 177.958 176.300 -0.006 0.000 0.966 162 D CA 1.665 55.653 54.000 -0.021 0.000 0.864 162 D CB 0.060 40.877 40.800 0.029 0.000 0.933 162 D HN 0.593 nan 8.370 nan 0.000 0.499 163 V N -2.047 117.877 119.914 0.017 0.000 3.319 163 V HA 0.226 4.346 4.120 -0.000 0.000 0.317 163 V C 1.839 177.928 176.094 -0.009 0.000 1.411 163 V CA -0.124 62.201 62.300 0.041 0.000 1.112 163 V CB -0.452 31.462 31.823 0.151 0.000 1.031 163 V HN -0.012 nan 8.190 nan 0.000 0.448 164 L N -0.117 121.048 121.223 -0.097 0.000 2.187 164 L HA -0.097 4.242 4.340 -0.000 0.000 0.213 164 L C 2.315 179.146 176.870 -0.064 0.000 1.100 164 L CA 1.740 56.506 54.840 -0.123 0.000 0.765 164 L CB -0.527 41.354 42.059 -0.296 0.000 0.904 164 L HN 0.359 nan 8.230 nan 0.000 0.437 165 D N -0.394 119.972 120.400 -0.057 0.000 2.265 165 D HA -0.146 4.494 4.640 -0.000 0.000 0.208 165 D C 2.254 178.545 176.300 -0.015 0.000 0.977 165 D CA 1.608 55.586 54.000 -0.036 0.000 0.871 165 D CB 0.061 40.842 40.800 -0.031 0.000 0.925 165 D HN 0.395 nan 8.370 nan 0.000 0.485 166 S N 0.341 116.041 115.700 -0.001 0.000 2.522 166 S HA -0.060 4.410 4.470 -0.000 0.000 0.227 166 S C 1.561 176.166 174.600 0.009 0.000 0.986 166 S CA 0.035 58.242 58.200 0.010 0.000 0.929 166 S CB -0.455 62.762 63.200 0.029 0.000 0.769 166 S HN 0.471 nan 8.310 nan 0.000 0.529 167 I N -2.529 118.046 120.570 0.009 0.000 3.426 167 I HA 0.513 4.683 4.170 -0.000 0.000 0.329 167 I C 1.065 177.187 176.117 0.008 0.000 1.553 167 I CA -0.757 60.548 61.300 0.010 0.000 1.019 167 I CB 0.388 38.402 38.000 0.023 0.000 1.376 167 I HN -0.031 nan 8.210 nan 0.000 0.525 168 K N 2.043 122.440 120.400 -0.005 0.000 2.063 168 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 168 K C 0.894 177.486 176.600 -0.012 0.000 1.048 168 K CA 2.049 58.328 56.287 -0.013 0.000 0.928 168 K CB -0.002 32.487 32.500 -0.018 0.000 0.713 168 K HN 0.694 nan 8.250 nan 0.000 0.442 169 T N -0.936 113.611 114.554 -0.010 0.000 2.950 169 T HA 0.277 4.626 4.350 -0.000 0.000 0.288 169 T C -0.773 173.916 174.700 -0.019 0.000 1.035 169 T CA -1.176 60.917 62.100 -0.011 0.000 1.028 169 T CB 1.501 70.364 68.868 -0.008 0.000 1.109 169 T HN 0.274 nan 8.240 nan 0.000 0.514 170 K N 0.211 120.596 120.400 -0.024 0.000 2.485 170 K HA 0.412 4.732 4.320 -0.000 0.000 0.277 170 K C 1.135 177.706 176.600 -0.049 0.000 0.990 170 K CA 0.243 56.501 56.287 -0.049 0.000 0.994 170 K CB -0.306 32.147 32.500 -0.078 0.000 0.906 170 K HN 1.290 nan 8.250 nan 0.000 0.488 171 G N 1.271 110.037 108.800 -0.055 0.000 2.194 171 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 171 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 171 G C -0.342 174.535 174.900 -0.038 0.000 0.987 171 G CA -0.131 44.941 45.100 -0.046 0.000 0.635 171 G HN 0.559 nan 8.290 nan 0.000 0.520 172 K N 1.104 121.483 120.400 -0.036 0.000 2.118 172 K HA 0.722 5.042 4.320 -0.000 0.000 0.267 172 K C 0.348 176.925 176.600 -0.037 0.000 0.991 172 K CA 0.387 56.657 56.287 -0.028 0.000 0.916 172 K CB 1.668 34.157 32.500 -0.018 0.000 1.041 172 K HN 0.846 nan 8.250 nan 0.000 0.455 173 S N -0.779 114.903 115.700 -0.031 0.000 2.579 173 S HA 0.841 5.311 4.470 -0.000 0.000 0.272 173 S C -1.410 173.182 174.600 -0.013 0.000 1.141 173 S CA -1.000 57.176 58.200 -0.040 0.000 0.843 173 S CB 2.074 65.242 63.200 -0.053 0.000 1.122 173 S HN 0.622 nan 8.310 nan 0.000 0.468 174 A N 1.214 124.034 122.820 -0.000 0.000 2.488 174 A HA 0.678 4.998 4.320 -0.000 0.000 0.298 174 A C -1.293 176.336 177.584 0.074 0.000 1.044 174 A CA -0.855 51.209 52.037 0.045 0.000 0.693 174 A CB 0.942 19.991 19.000 0.081 0.000 1.272 174 A HN 0.816 nan 8.150 nan 0.000 0.402 175 D N 0.786 121.228 120.400 0.070 0.000 2.455 175 D HA 0.331 4.971 4.640 -0.000 0.000 0.241 175 D C -1.188 175.210 176.300 0.163 0.000 1.138 175 D CA 1.342 55.385 54.000 0.073 0.000 0.877 175 D CB 0.820 41.638 40.800 0.029 0.000 1.187 175 D HN 0.353 nan 8.370 nan 0.000 0.451 176 F N 0.948 120.884 119.950 -0.023 0.000 3.164 176 F HA 0.051 4.578 4.527 0.000 0.000 0.375 176 F C 0.843 176.652 175.800 0.015 0.000 1.257 176 F CA -0.452 57.554 58.000 0.010 0.000 1.171 176 F CB 1.150 40.160 39.000 0.015 0.000 1.588 176 F HN 0.213 nan 8.300 nan 0.000 0.604 177 T N -1.075 113.433 114.554 -0.077 0.000 3.086 177 T HA 0.068 4.418 4.350 -0.000 0.000 0.250 177 T C 0.621 175.338 174.700 0.029 0.000 1.074 177 T CA 0.387 62.490 62.100 0.005 0.000 0.988 177 T CB -0.298 68.555 68.868 -0.024 0.000 0.988 177 T HN 0.469 nan 8.240 nan 0.000 0.530 178 N N 0.526 119.190 118.700 -0.059 0.000 2.401 178 N HA 0.156 4.895 4.740 -0.000 0.000 0.264 178 N C -0.874 174.817 175.510 0.302 0.000 1.238 178 N CA -0.983 52.092 53.050 0.040 0.000 0.889 178 N CB -0.622 37.801 38.487 -0.107 0.000 1.196 178 N HN 0.397 nan 8.380 nan 0.000 0.511 179 F N 1.813 122.002 119.950 0.399 0.000 2.377 179 F HA 0.264 4.791 4.527 -0.000 0.000 0.360 179 F C -0.077 175.918 175.800 0.325 0.000 1.147 179 F CA -0.917 57.347 58.000 0.441 0.000 1.170 179 F CB 0.435 39.644 39.000 0.348 0.000 1.339 179 F HN -0.078 nan 8.300 nan 0.000 0.552 180 D N 8.815 129.197 120.400 -0.031 0.000 2.347 180 D HA 0.193 4.833 4.640 -0.000 0.000 0.235 180 D C -1.584 174.634 176.300 -0.137 0.000 1.149 180 D CA -2.407 51.591 54.000 -0.004 0.000 0.850 180 D CB 1.627 42.427 40.800 0.000 0.000 1.061 180 D HN 0.275 nan 8.370 nan 0.000 0.487 181 P HA -0.101 nan 4.420 nan 0.000 0.222 181 P C 1.091 178.450 177.300 0.099 0.000 1.147 181 P CA 0.583 63.667 63.100 -0.027 0.000 0.790 181 P CB 0.447 31.925 31.700 -0.370 0.000 0.780 182 R N -0.206 120.378 120.500 0.141 0.000 2.152 182 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 182 R C 2.440 178.777 176.300 0.062 0.000 1.117 182 R CA 1.364 57.561 56.100 0.163 0.000 0.981 182 R CB -1.003 29.373 30.300 0.127 0.000 0.870 182 R HN 0.235 nan 8.270 nan 0.000 0.451 183 G N -0.101 108.697 108.800 -0.003 0.000 2.848 183 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.208 183 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.208 183 G C 0.924 175.809 174.900 -0.026 0.000 1.152 183 G CA 0.022 45.105 45.100 -0.029 0.000 0.789 183 G HN 0.054 nan 8.290 nan 0.000 0.531 184 L N 0.121 121.346 121.223 0.002 0.000 2.766 184 L HA 0.474 4.814 4.340 -0.000 0.000 0.242 184 L C 0.723 177.628 176.870 0.059 0.000 1.136 184 L CA 0.128 54.988 54.840 0.034 0.000 0.933 184 L CB -0.312 41.790 42.059 0.073 0.000 1.241 184 L HN 0.099 nan 8.230 nan 0.000 0.522 185 L N 1.955 123.213 121.223 0.058 0.000 2.334 185 L HA 0.362 4.702 4.340 -0.000 0.000 0.277 185 L C -1.698 175.185 176.870 0.022 0.000 1.075 185 L CA -1.477 53.391 54.840 0.047 0.000 0.804 185 L CB 0.895 42.980 42.059 0.044 0.000 1.174 185 L HN -0.049 nan 8.230 nan 0.000 0.438 186 P HA 0.156 nan 4.420 nan 0.000 0.279 186 P C 0.018 177.313 177.300 -0.009 0.000 1.282 186 P CA -0.451 62.651 63.100 0.004 0.000 0.788 186 P CB 1.025 32.725 31.700 0.000 0.000 1.139 187 E N -0.680 119.511 120.200 -0.014 0.000 2.047 187 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 187 E C 0.862 177.441 176.600 -0.035 0.000 0.987 187 E CA 1.037 57.424 56.400 -0.022 0.000 0.799 187 E CB -0.149 29.538 29.700 -0.022 0.000 0.752 187 E HN 0.336 nan 8.360 nan 0.000 0.449 188 S N -0.329 115.342 115.700 -0.049 0.000 2.585 188 S HA 0.238 4.708 4.470 -0.000 0.000 0.277 188 S C 0.402 174.968 174.600 -0.056 0.000 1.241 188 S CA -0.567 57.592 58.200 -0.069 0.000 1.041 188 S CB 0.728 63.858 63.200 -0.116 0.000 0.987 188 S HN 0.159 nan 8.310 nan 0.000 0.512 189 L N 2.553 123.752 121.223 -0.039 0.000 2.700 189 L HA 0.293 4.633 4.340 -0.000 0.000 0.234 189 L C -0.176 176.738 176.870 0.074 0.000 1.156 189 L CA -0.261 54.587 54.840 0.014 0.000 0.946 189 L CB -0.024 42.047 42.059 0.020 0.000 1.216 189 L HN 0.553 nan 8.230 nan 0.000 0.493 190 D N 1.274 121.631 120.400 -0.072 0.000 2.488 190 D HA 0.144 4.784 4.640 -0.000 0.000 0.238 190 D C -0.415 175.817 176.300 -0.112 0.000 1.138 190 D CA 0.872 54.764 54.000 -0.179 0.000 0.873 190 D CB 0.511 40.973 40.800 -0.563 0.000 1.183 190 D HN 0.134 nan 8.370 nan 0.000 0.458 191 Y N -0.962 119.299 120.300 -0.065 0.000 2.705 191 Y HA 0.651 5.201 4.550 -0.000 0.000 0.332 191 Y C -1.543 174.307 175.900 -0.084 0.000 1.221 191 Y CA -1.459 56.581 58.100 -0.101 0.000 1.059 191 Y CB 1.071 39.526 38.460 -0.007 0.000 1.298 191 Y HN 0.232 nan 8.280 nan 0.000 0.459 192 W N 0.760 122.314 121.300 0.423 0.000 2.761 192 W HA 0.625 5.284 4.660 -0.000 0.000 0.340 192 W C -0.857 175.921 176.519 0.431 0.000 1.072 192 W CA -0.752 56.774 57.345 0.302 0.000 1.215 192 W CB 2.389 31.998 29.460 0.248 0.000 1.420 192 W HN 0.726 nan 8.180 nan 0.000 0.519 193 T N 2.542 117.451 114.554 0.591 0.000 2.909 193 T HA 0.697 5.047 4.350 -0.000 0.000 0.299 193 T C -1.717 173.242 174.700 0.431 0.000 1.073 193 T CA -0.204 62.164 62.100 0.447 0.000 0.999 193 T CB 1.478 70.558 68.868 0.353 0.000 1.098 193 T HN 0.329 nan 8.240 nan 0.000 0.477 194 Y N 1.677 122.114 120.300 0.228 0.000 2.604 194 Y HA 0.715 5.265 4.550 -0.000 0.000 0.331 194 Y C -3.269 172.762 175.900 0.218 0.000 1.158 194 Y CA -2.466 55.745 58.100 0.185 0.000 1.056 194 Y CB 0.558 39.112 38.460 0.158 0.000 1.330 194 Y HN 0.404 nan 8.280 nan 0.000 0.457 195 P HA 0.482 nan 4.420 nan 0.000 0.282 195 P C -0.353 177.046 177.300 0.166 0.000 1.262 195 P CA 0.522 63.672 63.100 0.083 0.000 0.773 195 P CB 1.704 33.477 31.700 0.123 0.000 0.879 196 G N 1.708 110.592 108.800 0.140 0.000 3.003 196 G HA2 0.660 4.619 3.960 -0.000 0.000 0.243 196 G HA3 0.660 4.619 3.960 -0.000 0.000 0.243 196 G C -0.929 174.153 174.900 0.303 0.000 1.176 196 G CA -0.342 44.956 45.100 0.329 0.000 0.812 196 G HN 0.642 nan 8.290 nan 0.000 0.584 197 S N -1.600 114.357 115.700 0.428 0.000 2.732 197 S HA 0.727 5.197 4.470 -0.000 0.000 0.293 197 S C -0.655 174.187 174.600 0.403 0.000 1.159 197 S CA -0.753 57.626 58.200 0.299 0.000 0.847 197 S CB 0.988 64.304 63.200 0.193 0.000 1.169 197 S HN 0.594 nan 8.310 nan 0.000 0.501 198 L N 1.505 122.861 121.223 0.221 0.000 2.439 198 L HA 0.311 4.651 4.340 -0.000 0.000 0.269 198 L C 1.648 178.655 176.870 0.229 0.000 1.179 198 L CA 0.032 55.007 54.840 0.224 0.000 0.828 198 L CB 0.935 43.038 42.059 0.072 0.000 1.106 198 L HN 1.085 nan 8.230 nan 0.000 0.467 199 T N -3.232 111.506 114.554 0.306 0.000 3.144 199 T HA 0.093 4.443 4.350 -0.000 0.000 0.249 199 T C 0.431 175.231 174.700 0.166 0.000 1.089 199 T CA 0.059 62.313 62.100 0.256 0.000 0.989 199 T CB -0.385 68.648 68.868 0.275 0.000 0.992 199 T HN 0.724 nan 8.240 nan 0.000 0.540 200 T N -1.129 113.353 114.554 -0.119 0.000 2.903 200 T HA 0.641 4.990 4.350 -0.000 0.000 0.299 200 T C -3.426 170.652 174.700 -1.036 0.000 1.093 200 T CA -2.353 59.304 62.100 -0.737 0.000 1.002 200 T CB 1.786 70.349 68.868 -0.507 0.000 1.127 200 T HN -0.232 nan 8.240 nan 0.000 0.488 201 P HA 0.119 nan 4.420 nan 0.000 0.266 201 P C -1.624 175.056 177.300 -1.033 0.000 1.186 201 P CA -1.038 61.001 63.100 -1.767 0.000 0.767 201 P CB -0.025 29.993 31.700 -2.803 0.000 0.820 202 P HA 0.000 nan 4.420 nan 0.000 0.239 202 P C 0.349 177.406 177.300 -0.404 0.000 1.184 202 P CA 0.425 63.148 63.100 -0.628 0.000 0.760 202 P CB -0.159 31.429 31.700 -0.186 0.000 0.884 203 L N -3.044 117.952 121.223 -0.378 0.000 3.976 203 L HA -0.210 4.130 4.340 -0.000 0.000 0.418 203 L C 0.343 177.188 176.870 -0.042 0.000 1.177 203 L CA 0.016 54.758 54.840 -0.163 0.000 0.968 203 L CB -2.381 39.601 42.059 -0.127 0.000 1.933 203 L HN 0.074 nan 8.230 nan 0.000 0.976 204 L N 0.911 122.103 121.223 -0.051 0.000 2.525 204 L HA -0.009 4.331 4.340 -0.000 0.000 0.278 204 L C 1.281 178.163 176.870 0.019 0.000 1.218 204 L CA 0.482 55.311 54.840 -0.018 0.000 0.878 204 L CB 0.144 42.172 42.059 -0.051 0.000 1.127 204 L HN 0.156 nan 8.230 nan 0.000 0.492 205 E N 2.888 123.107 120.200 0.031 0.000 2.110 205 E HA 0.067 4.417 4.350 -0.000 0.000 0.300 205 E C 0.192 176.811 176.600 0.030 0.000 1.278 205 E CA -0.225 56.210 56.400 0.059 0.000 1.365 205 E CB 0.036 29.777 29.700 0.067 0.000 1.283 205 E HN 0.722 nan 8.360 nan 0.000 0.490 206 C N -1.169 118.137 119.300 0.011 0.000 3.240 206 C HA 0.426 4.886 4.460 -0.000 0.000 0.271 206 C C 0.372 175.348 174.990 -0.023 0.000 1.534 206 C CA -0.675 58.333 59.018 -0.016 0.000 1.796 206 C CB -1.036 26.665 27.740 -0.065 0.000 2.892 206 C HN 0.143 nan 8.230 nan 0.000 0.566 207 V N 1.654 121.545 119.914 -0.038 0.000 2.459 207 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 207 V C 0.069 176.032 176.094 -0.218 0.000 1.029 207 V CA 0.289 62.478 62.300 -0.185 0.000 0.874 207 V CB 1.863 33.464 31.823 -0.371 0.000 0.985 207 V HN 0.435 nan 8.190 nan 0.000 0.438 208 T N 4.391 118.766 114.554 -0.299 0.000 2.753 208 T HA 0.322 4.672 4.350 -0.000 0.000 0.297 208 T C -0.604 173.856 174.700 -0.400 0.000 0.981 208 T CA -0.055 61.886 62.100 -0.265 0.000 0.956 208 T CB 0.105 68.820 68.868 -0.255 0.000 0.936 208 T HN 0.560 nan 8.240 nan 0.000 0.463 209 W N 3.704 124.777 121.300 -0.379 0.000 2.316 209 W HA 0.568 5.228 4.660 -0.000 0.000 0.311 209 W C 0.007 176.389 176.519 -0.230 0.000 1.217 209 W CA -0.729 56.397 57.345 -0.365 0.000 1.199 209 W CB 0.578 29.660 29.460 -0.630 0.000 1.202 209 W HN 0.452 nan 8.180 nan 0.000 0.528 210 I N 4.728 125.330 120.570 0.053 0.000 2.466 210 I HA 0.180 4.350 4.170 -0.000 0.000 0.279 210 I C -0.836 175.345 176.117 0.107 0.000 1.033 210 I CA -0.814 60.472 61.300 -0.022 0.000 1.123 210 I CB 0.861 38.653 38.000 -0.346 0.000 1.237 210 I HN -0.079 nan 8.210 nan 0.000 0.460 211 V N 6.917 126.976 119.914 0.241 0.000 2.350 211 V HA 0.354 4.474 4.120 -0.000 0.000 0.276 211 V C 0.404 176.647 176.094 0.248 0.000 1.028 211 V CA -0.592 61.809 62.300 0.168 0.000 0.860 211 V CB 1.473 33.367 31.823 0.118 0.000 0.990 211 V HN 0.493 nan 8.190 nan 0.000 0.453 212 L N 4.407 125.675 121.223 0.075 0.000 2.416 212 L HA 0.234 4.574 4.340 -0.000 0.000 0.272 212 L C 1.650 178.585 176.870 0.109 0.000 1.161 212 L CA 0.020 54.901 54.840 0.067 0.000 0.845 212 L CB 0.498 42.560 42.059 0.005 0.000 1.119 212 L HN 0.705 nan 8.230 nan 0.000 0.464 213 K N 2.426 122.790 120.400 -0.061 0.000 2.103 213 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 213 K C 0.719 177.368 176.600 0.082 0.000 1.052 213 K CA 0.853 57.088 56.287 -0.087 0.000 0.945 213 K CB 0.245 32.376 32.500 -0.615 0.000 0.722 213 K HN 0.615 nan 8.250 nan 0.000 0.443 214 E N 2.360 122.554 120.200 -0.009 0.000 2.194 214 E HA 0.147 4.497 4.350 -0.000 0.000 0.284 214 E C -2.378 174.251 176.600 0.047 0.000 1.035 214 E CA -2.715 53.694 56.400 0.015 0.000 0.836 214 E CB 0.969 30.648 29.700 -0.035 0.000 1.070 214 E HN 0.134 nan 8.360 nan 0.000 0.401 215 P HA 0.167 nan 4.420 nan 0.000 0.276 215 P C -0.248 177.082 177.300 0.050 0.000 1.252 215 P CA -0.271 62.851 63.100 0.037 0.000 0.802 215 P CB 0.815 32.511 31.700 -0.008 0.000 1.035 216 I N -2.549 118.052 120.570 0.051 0.000 2.822 216 I HA 0.584 4.754 4.170 -0.000 0.000 0.312 216 I C -0.219 175.935 176.117 0.062 0.000 1.011 216 I CA -0.802 60.527 61.300 0.048 0.000 1.105 216 I CB 1.710 39.735 38.000 0.041 0.000 1.291 216 I HN 0.058 nan 8.210 nan 0.000 0.474 217 S N 2.606 118.339 115.700 0.055 0.000 2.509 217 S HA 0.738 5.208 4.470 -0.000 0.000 0.297 217 S C -0.383 174.250 174.600 0.055 0.000 1.118 217 S CA -0.630 57.605 58.200 0.059 0.000 1.074 217 S CB 1.768 64.999 63.200 0.050 0.000 1.038 217 S HN 0.655 nan 8.310 nan 0.000 0.498 218 V N 0.418 120.368 119.914 0.060 0.000 3.007 218 V HA 0.857 4.977 4.120 -0.000 0.000 0.311 218 V C 0.014 176.144 176.094 0.060 0.000 1.120 218 V CA -1.144 61.195 62.300 0.064 0.000 0.980 218 V CB 1.517 33.385 31.823 0.075 0.000 1.033 218 V HN 0.859 nan 8.190 nan 0.000 0.429 219 S N 1.537 117.272 115.700 0.057 0.000 2.614 219 S HA 0.285 4.755 4.470 -0.000 0.000 0.265 219 S C 1.453 176.083 174.600 0.050 0.000 1.303 219 S CA 0.197 58.425 58.200 0.047 0.000 1.000 219 S CB 1.225 64.447 63.200 0.036 0.000 0.935 219 S HN 2.028 nan 8.310 nan 0.000 0.551 220 S N 0.112 115.836 115.700 0.040 0.000 2.399 220 S HA -0.210 4.260 4.470 -0.000 0.000 0.231 220 S C 1.598 176.220 174.600 0.036 0.000 1.022 220 S CA 1.219 59.443 58.200 0.039 0.000 0.983 220 S CB -0.812 62.405 63.200 0.028 0.000 0.803 220 S HN 0.879 nan 8.310 nan 0.000 0.480 221 E N 1.042 121.259 120.200 0.027 0.000 2.106 221 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 221 E C 2.301 178.908 176.600 0.011 0.000 0.984 221 E CA 1.022 57.430 56.400 0.013 0.000 0.806 221 E CB -0.163 29.540 29.700 0.006 0.000 0.750 221 E HN 0.725 nan 8.360 nan 0.000 0.458 222 Q N -0.204 119.618 119.800 0.037 0.000 2.123 222 Q HA -0.097 4.243 4.340 -0.000 0.000 0.199 222 Q C 2.305 178.395 176.000 0.151 0.000 0.966 222 Q CA 1.220 57.059 55.803 0.060 0.000 0.845 222 Q CB 0.236 29.039 28.738 0.108 0.000 0.907 222 Q HN 0.192 nan 8.270 nan 0.000 0.439 223 V N 1.237 121.238 119.914 0.146 0.000 2.295 223 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 223 V C 2.196 178.367 176.094 0.129 0.000 1.049 223 V CA 1.533 63.933 62.300 0.167 0.000 1.024 223 V CB -0.481 31.401 31.823 0.099 0.000 0.648 223 V HN 0.361 nan 8.190 nan 0.000 0.447 224 L N -0.228 121.033 121.223 0.064 0.000 2.079 224 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 224 L C 2.562 179.431 176.870 -0.002 0.000 1.081 224 L CA 2.019 56.878 54.840 0.031 0.000 0.752 224 L CB -0.579 41.488 42.059 0.013 0.000 0.896 224 L HN 0.318 nan 8.230 nan 0.000 0.433 225 K N 0.181 120.550 120.400 -0.051 0.000 2.057 225 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 225 K C 1.915 178.396 176.600 -0.198 0.000 1.049 225 K CA 1.552 57.742 56.287 -0.160 0.000 0.931 225 K CB -0.262 32.074 32.500 -0.273 0.000 0.714 225 K HN 0.063 nan 8.250 nan 0.000 0.440 226 F N 0.681 120.572 119.950 -0.098 0.000 2.234 226 F HA -0.041 4.487 4.527 0.000 0.000 0.299 226 F C 2.040 177.785 175.800 -0.090 0.000 1.087 226 F CA 0.972 58.897 58.000 -0.125 0.000 1.340 226 F CB 0.081 38.993 39.000 -0.145 0.000 1.031 226 F HN -0.052 nan 8.300 nan 0.000 0.500 227 R N 0.045 120.608 120.500 0.106 0.000 2.316 227 R HA -0.059 4.280 4.340 -0.000 0.000 0.202 227 R C 1.503 177.797 176.300 -0.010 0.000 1.029 227 R CA 0.595 56.720 56.100 0.041 0.000 1.018 227 R CB -0.146 30.182 30.300 0.047 0.000 0.888 227 R HN 0.247 nan 8.270 nan 0.000 0.471 228 K N 0.259 120.644 120.400 -0.025 0.000 2.404 228 K HA 0.141 4.461 4.320 -0.000 0.000 0.194 228 K C 0.300 176.868 176.600 -0.054 0.000 1.023 228 K CA -0.053 56.210 56.287 -0.041 0.000 1.094 228 K CB 0.316 32.788 32.500 -0.048 0.000 0.841 228 K HN 0.064 nan 8.250 nan 0.000 0.523 229 L N 1.545 122.733 121.223 -0.058 0.000 2.476 229 L HA -0.002 4.338 4.340 -0.000 0.000 0.264 229 L C 0.080 176.884 176.870 -0.110 0.000 1.224 229 L CA -0.064 54.740 54.840 -0.060 0.000 0.821 229 L CB 0.231 42.279 42.059 -0.019 0.000 1.101 229 L HN 0.082 nan 8.230 nan 0.000 0.488 230 N N -0.125 118.522 118.700 -0.089 0.000 2.314 230 N HA 0.282 5.022 4.740 -0.000 0.000 0.304 230 N C 0.184 175.662 175.510 -0.053 0.000 1.073 230 N CA -0.527 52.477 53.050 -0.077 0.000 0.822 230 N CB 1.432 39.912 38.487 -0.011 0.000 1.280 230 N HN 0.302 nan 8.380 nan 0.000 0.489 231 F N 0.316 120.270 119.950 0.006 0.000 2.187 231 F HA 0.014 4.541 4.527 0.000 0.000 0.295 231 F C 1.549 177.314 175.800 -0.059 0.000 1.091 231 F CA 0.461 58.449 58.000 -0.021 0.000 1.308 231 F CB -0.288 38.719 39.000 0.012 0.000 1.030 231 F HN 0.481 nan 8.300 nan 0.000 0.487 232 N N 0.752 119.555 118.700 0.173 0.000 2.326 232 N HA 0.135 4.875 4.740 -0.000 0.000 0.239 232 N C 0.465 175.989 175.510 0.023 0.000 1.301 232 N CA 0.438 53.529 53.050 0.069 0.000 0.909 232 N CB 0.543 39.068 38.487 0.063 0.000 1.156 232 N HN 0.125 nan 8.380 nan 0.000 0.462 233 G N -0.884 107.917 108.800 0.001 0.000 2.522 233 G HA2 0.145 4.105 3.960 -0.000 0.000 0.304 233 G HA3 0.145 4.105 3.960 -0.000 0.000 0.304 233 G C -0.522 174.376 174.900 -0.004 0.000 1.210 233 G CA -0.604 44.490 45.100 -0.010 0.000 0.960 233 G HN 0.734 nan 8.290 nan 0.000 0.497 234 E N -0.749 119.446 120.200 -0.008 0.000 2.414 234 E HA 0.321 4.670 4.350 -0.000 0.000 0.263 234 E C 1.384 177.982 176.600 -0.004 0.000 1.000 234 E CA 1.059 57.456 56.400 -0.005 0.000 0.914 234 E CB 0.172 29.867 29.700 -0.008 0.000 0.948 234 E HN 0.992 nan 8.360 nan 0.000 0.444 235 G N 3.446 112.246 108.800 -0.001 0.000 2.205 235 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.261 235 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.261 235 G C -0.055 174.846 174.900 0.002 0.000 0.980 235 G CA 0.542 45.642 45.100 -0.001 0.000 0.632 235 G HN 0.600 nan 8.290 nan 0.000 0.533 236 E N 1.000 121.203 120.200 0.004 0.000 2.250 236 E HA 0.464 4.814 4.350 -0.000 0.000 0.269 236 E C -2.480 174.129 176.600 0.015 0.000 1.018 236 E CA -2.117 54.287 56.400 0.007 0.000 0.873 236 E CB 0.847 30.551 29.700 0.007 0.000 1.134 236 E HN 0.090 nan 8.360 nan 0.000 0.403 237 P HA -0.079 nan 4.420 nan 0.000 0.262 237 P C -0.550 176.773 177.300 0.037 0.000 1.182 237 P CA 0.338 63.453 63.100 0.025 0.000 0.761 237 P CB 0.348 32.063 31.700 0.025 0.000 0.795 238 E N 2.726 122.947 120.200 0.036 0.000 2.415 238 E HA -0.018 4.332 4.350 -0.000 0.000 0.263 238 E C -0.597 176.045 176.600 0.071 0.000 0.995 238 E CA 0.188 56.615 56.400 0.045 0.000 0.915 238 E CB 0.270 29.988 29.700 0.031 0.000 0.951 238 E HN 0.372 nan 8.360 nan 0.000 0.449 239 E N 4.551 124.812 120.200 0.102 0.000 2.373 239 E HA 0.204 4.554 4.350 -0.000 0.000 0.251 239 E C -0.808 175.883 176.600 0.152 0.000 0.923 239 E CA -0.400 56.105 56.400 0.177 0.000 0.798 239 E CB 1.142 31.000 29.700 0.264 0.000 1.303 239 E HN 0.504 nan 8.360 nan 0.000 0.412 240 L N 2.816 124.085 121.223 0.077 0.000 2.525 240 L HA 0.110 4.450 4.340 -0.000 0.000 0.278 240 L C 0.812 177.508 176.870 -0.289 0.000 1.218 240 L CA 0.425 55.233 54.840 -0.052 0.000 0.878 240 L CB 0.226 42.279 42.059 -0.010 0.000 1.127 240 L HN 0.547 nan 8.230 nan 0.000 0.492 241 M N 5.757 125.020 119.600 -0.561 0.000 3.436 241 M HA 0.241 4.721 4.480 -0.000 0.000 0.240 241 M C -0.702 175.296 176.300 -0.504 0.000 1.469 241 M CA -0.330 54.274 55.300 -1.160 0.000 1.622 241 M CB -0.285 31.856 32.600 -0.765 0.000 1.098 241 M HN 0.451 nan 8.290 nan 0.000 0.568 242 V N -0.626 119.142 119.914 -0.244 0.000 2.914 242 V HA 0.594 4.714 4.120 -0.000 0.000 0.314 242 V C -0.128 176.078 176.094 0.186 0.000 1.084 242 V CA -0.871 61.449 62.300 0.034 0.000 0.963 242 V CB 1.891 33.760 31.823 0.076 0.000 1.025 242 V HN 0.636 nan 8.190 nan 0.000 0.432 243 D N 2.003 122.557 120.400 0.257 0.000 2.772 243 D HA -0.152 4.488 4.640 -0.000 0.000 0.233 243 D C 0.215 176.454 176.300 -0.101 0.000 1.143 243 D CA 1.385 55.544 54.000 0.263 0.000 0.700 243 D CB -0.961 39.934 40.800 0.158 0.000 1.076 243 D HN 1.065 nan 8.370 nan 0.000 0.430 244 N N 0.642 119.319 118.700 -0.038 0.000 3.250 244 N HA 0.089 4.829 4.740 -0.000 0.000 0.307 244 N C -0.136 175.156 175.510 -0.363 0.000 1.355 244 N CA -0.493 52.094 53.050 -0.772 0.000 1.192 244 N CB -0.526 37.850 38.487 -0.184 0.000 1.478 244 N HN 0.423 nan 8.380 nan 0.000 0.543 245 W N -0.422 120.769 121.300 -0.181 0.000 2.915 245 W HA 0.518 5.178 4.660 -0.000 0.000 0.337 245 W C -0.580 176.112 176.519 0.290 0.000 1.102 245 W CA -1.049 56.378 57.345 0.137 0.000 1.224 245 W CB 0.795 30.311 29.460 0.092 0.000 1.416 245 W HN -0.088 nan 8.180 nan 0.000 0.503 246 R N 3.365 124.156 120.500 0.485 0.000 2.349 246 R HA 0.441 4.781 4.340 -0.000 0.000 0.299 246 R C -2.216 174.264 176.300 0.300 0.000 1.027 246 R CA -1.374 54.882 56.100 0.260 0.000 0.958 246 R CB 1.271 31.728 30.300 0.262 0.000 1.047 246 R HN 0.114 nan 8.270 nan 0.000 0.468 247 P HA 0.087 nan 4.420 nan 0.000 0.274 247 P C -1.098 176.259 177.300 0.094 0.000 1.256 247 P CA -0.382 62.875 63.100 0.261 0.000 0.795 247 P CB 0.555 32.347 31.700 0.154 0.000 1.038 248 A N 1.587 124.442 122.820 0.058 0.000 2.540 248 A HA 0.102 4.422 4.320 -0.000 0.000 0.239 248 A C 0.342 177.905 177.584 -0.036 0.000 1.061 248 A CA 0.295 52.314 52.037 -0.029 0.000 0.758 248 A CB -0.540 18.435 19.000 -0.041 0.000 0.991 248 A HN 0.401 nan 8.150 nan 0.000 0.502 249 Q N 1.071 120.838 119.800 -0.054 0.000 2.241 249 Q HA 0.460 4.800 4.340 -0.000 0.000 0.262 249 Q C -2.498 173.476 176.000 -0.044 0.000 1.014 249 Q CA -2.088 53.693 55.803 -0.037 0.000 0.885 249 Q CB 0.114 28.845 28.738 -0.011 0.000 1.311 249 Q HN 0.490 nan 8.270 nan 0.000 0.461 250 P HA -0.032 nan 4.420 nan 0.000 0.263 250 P C 0.515 177.797 177.300 -0.030 0.000 1.195 250 P CA -0.049 63.032 63.100 -0.031 0.000 0.762 250 P CB 0.407 32.094 31.700 -0.021 0.000 0.799 251 L N 3.799 124.993 121.223 -0.048 0.000 2.141 251 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 251 L C 0.726 177.588 176.870 -0.013 0.000 1.094 251 L CA 1.399 56.206 54.840 -0.055 0.000 0.763 251 L CB -0.813 41.197 42.059 -0.081 0.000 0.908 251 L HN 0.345 nan 8.230 nan 0.000 0.437 252 K N 1.219 121.614 120.400 -0.008 0.000 3.148 252 K HA -0.272 4.048 4.320 -0.000 0.000 0.267 252 K C 0.156 176.763 176.600 0.012 0.000 0.996 252 K CA 0.805 57.096 56.287 0.006 0.000 0.737 252 K CB -2.263 30.249 32.500 0.020 0.000 1.308 252 K HN 0.658 nan 8.250 nan 0.000 0.470 253 N N -1.423 117.278 118.700 0.001 0.000 2.753 253 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 253 N C 0.074 175.594 175.510 0.018 0.000 1.097 253 N CA 1.369 54.422 53.050 0.005 0.000 0.786 253 N CB -0.737 37.754 38.487 0.008 0.000 1.137 253 N HN 0.523 nan 8.380 nan 0.000 0.566 254 R N 0.529 121.044 120.500 0.026 0.000 2.679 254 R HA 0.187 4.526 4.340 -0.000 0.000 0.269 254 R C 0.746 177.072 176.300 0.042 0.000 1.076 254 R CA -0.083 56.052 56.100 0.059 0.000 1.160 254 R CB 0.492 30.856 30.300 0.106 0.000 1.054 254 R HN 0.177 nan 8.270 nan 0.000 0.507 255 Q N 2.243 122.084 119.800 0.069 0.000 2.290 255 Q HA 0.309 4.649 4.340 -0.000 0.000 0.259 255 Q C -1.104 174.954 176.000 0.098 0.000 0.941 255 Q CA -0.256 55.581 55.803 0.055 0.000 0.912 255 Q CB 0.980 29.745 28.738 0.046 0.000 1.244 255 Q HN 0.482 nan 8.270 nan 0.000 0.441 256 I N 4.697 125.307 120.570 0.067 0.000 2.315 256 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 256 I C -0.181 176.018 176.117 0.137 0.000 1.006 256 I CA -0.843 60.532 61.300 0.124 0.000 1.265 256 I CB 0.919 38.927 38.000 0.012 0.000 1.387 256 I HN 0.422 nan 8.210 nan 0.000 0.475 257 K N 5.214 125.728 120.400 0.189 0.000 2.138 257 K HA 0.722 5.042 4.320 -0.000 0.000 0.263 257 K C -0.516 176.173 176.600 0.149 0.000 0.965 257 K CA -0.578 55.780 56.287 0.118 0.000 0.868 257 K CB 2.206 34.747 32.500 0.068 0.000 1.083 257 K HN 0.642 nan 8.250 nan 0.000 0.443 258 A N 0.806 123.618 122.820 -0.012 0.000 2.325 258 A HA 0.353 4.673 4.320 -0.000 0.000 0.333 258 A C 0.879 178.242 177.584 -0.367 0.000 1.155 258 A CA -0.397 51.466 52.037 -0.290 0.000 0.814 258 A CB 0.641 19.277 19.000 -0.607 0.000 1.206 258 A HN 0.730 nan 8.150 nan 0.000 0.482 259 S N 0.490 115.865 115.700 -0.541 0.000 2.558 259 S HA 0.265 4.735 4.470 -0.000 0.000 0.217 259 S C 0.145 174.753 174.600 0.013 0.000 0.975 259 S CA 0.187 58.130 58.200 -0.428 0.000 0.912 259 S CB -0.679 61.876 63.200 -1.076 0.000 0.776 259 S HN 0.984 nan 8.310 nan 0.000 0.526 260 F N -0.117 119.787 119.950 -0.076 0.000 2.593 260 F HA 0.820 5.347 4.527 -0.000 0.000 0.320 260 F C -0.124 175.567 175.800 -0.183 0.000 1.060 260 F CA -1.783 56.151 58.000 -0.110 0.000 0.940 260 F CB 1.006 39.888 39.000 -0.196 0.000 1.268 260 F HN -0.320 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.184 120.400 -0.360 0.000 2.780 261 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 261 K CA 0.000 55.977 56.287 -0.517 0.000 0.838 261 K CB 0.000 32.148 32.500 -0.586 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543