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 3gur_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMTLGYWNIR GLAHSIRLLL EYTDSSYEEK KYTMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGTHKIT QSNAILRYIA RKHNLCGESE KEQIREDILE DATA SEQUENCE NQFMDSRMQL AKLCYDPDFE KLKPEYLQAL PEMLKLYSQF LGKQPWFLGD DATA SEQUENCE KITFVDFIAY DVLERNQVFE PSCLDAFPNL KDFISRFEGL EKISAYMKSS DATA SEQUENCE RFLPRPVFTK MAVWGNK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.363 177.300 0.106 0.000 1.155 1 P CA 0.000 63.145 63.100 0.076 0.000 0.800 1 P CB 0.000 31.728 31.700 0.047 0.000 0.726 2 M N -0.232 119.457 119.600 0.147 0.000 2.247 2 M HA 0.577 5.057 4.480 0.001 0.000 0.326 2 M C -0.412 175.989 176.300 0.168 0.000 1.134 2 M CA 0.168 55.564 55.300 0.159 0.000 1.136 2 M CB 0.700 33.404 32.600 0.174 0.000 1.454 2 M HN 0.200 nan 8.290 nan 0.000 0.467 3 T N 3.248 117.895 114.554 0.155 0.000 2.799 3 T HA 0.576 4.926 4.350 0.001 0.000 0.286 3 T C -0.753 174.004 174.700 0.096 0.000 0.973 3 T CA -0.638 61.550 62.100 0.146 0.000 1.035 3 T CB 1.161 70.139 68.868 0.183 0.000 0.932 3 T HN 0.563 nan 8.240 nan 0.000 0.469 4 L N 3.325 124.576 121.223 0.047 0.000 2.313 4 L HA 0.798 5.139 4.340 0.001 0.000 0.283 4 L C -0.002 176.728 176.870 -0.234 0.000 1.013 4 L CA -0.104 54.679 54.840 -0.095 0.000 0.816 4 L CB 1.050 43.075 42.059 -0.058 0.000 1.236 4 L HN 0.711 nan 8.230 nan 0.000 0.419 5 G N 3.566 111.988 108.800 -0.630 0.000 2.544 5 G HA2 0.575 4.536 3.960 0.001 0.000 0.313 5 G HA3 0.575 4.536 3.960 0.001 0.000 0.313 5 G C -2.067 172.610 174.900 -0.372 0.000 1.316 5 G CA -0.256 44.405 45.100 -0.731 0.000 0.944 5 G HN 0.612 nan 8.290 nan 0.000 0.489 6 Y N 0.600 120.757 120.300 -0.239 0.000 2.779 6 Y HA 0.500 5.050 4.550 0.001 0.000 0.340 6 Y C -1.091 174.761 175.900 -0.081 0.000 1.252 6 Y CA -1.870 56.092 58.100 -0.230 0.000 1.072 6 Y CB 0.849 39.245 38.460 -0.107 0.000 1.343 6 Y HN 0.657 nan 8.280 nan 0.000 0.450 7 W N 1.992 122.929 121.300 -0.606 0.000 2.123 7 W HA 0.141 4.802 4.660 0.001 0.000 0.351 7 W C 0.870 177.357 176.519 -0.053 0.000 1.292 7 W CA 0.104 57.258 57.345 -0.318 0.000 1.263 7 W CB 0.307 29.459 29.460 -0.514 0.000 1.165 7 W HN 0.506 nan 8.180 nan 0.000 0.590 8 N N 3.029 121.905 118.700 0.293 0.000 3.115 8 N HA 0.100 4.840 4.740 0.001 0.000 0.305 8 N C -0.950 174.656 175.510 0.159 0.000 1.305 8 N CA 0.065 53.231 53.050 0.193 0.000 1.154 8 N CB -0.982 37.594 38.487 0.149 0.000 1.454 8 N HN 0.386 nan 8.380 nan 0.000 0.551 9 I N -3.947 116.753 120.570 0.216 0.000 3.279 9 I HA 0.510 4.680 4.170 0.001 0.000 0.315 9 I C 1.129 177.380 176.117 0.223 0.000 1.187 9 I CA -1.185 60.212 61.300 0.161 0.000 0.953 9 I CB 1.830 39.908 38.000 0.131 0.000 1.279 9 I HN -0.183 nan 8.210 nan 0.000 0.465 10 R N 1.931 122.479 120.500 0.080 0.000 2.060 10 R HA 0.179 4.520 4.340 0.001 0.000 0.225 10 R C 1.382 177.749 176.300 0.112 0.000 1.155 10 R CA 1.706 57.816 56.100 0.016 0.000 0.930 10 R CB -1.045 29.105 30.300 -0.250 0.000 0.829 10 R HN 1.124 nan 8.270 nan 0.000 0.433 11 G N 0.807 109.667 108.800 0.101 0.000 2.632 11 G HA2 -0.367 3.593 3.960 0.001 0.000 0.322 11 G HA3 -0.367 3.593 3.960 0.001 0.000 0.322 11 G C 0.655 175.584 174.900 0.049 0.000 1.326 11 G CA 0.756 45.993 45.100 0.229 0.000 0.986 11 G HN 0.387 nan 8.290 nan 0.000 0.541 12 L N 1.389 122.574 121.223 -0.063 0.000 2.599 12 L HA 0.335 4.676 4.340 0.001 0.000 0.230 12 L C 2.973 179.605 176.870 -0.396 0.000 1.141 12 L CA 0.972 55.699 54.840 -0.188 0.000 0.877 12 L CB -0.264 41.746 42.059 -0.082 0.000 1.009 12 L HN 0.645 nan 8.230 nan 0.000 0.447 13 A N -1.402 121.032 122.820 -0.644 0.000 2.147 13 A HA -0.117 4.204 4.320 0.001 0.000 0.211 13 A C 1.913 179.442 177.584 -0.092 0.000 1.160 13 A CA 0.347 52.116 52.037 -0.447 0.000 0.781 13 A CB -0.386 18.278 19.000 -0.559 0.000 0.842 13 A HN 0.358 nan 8.150 nan 0.000 0.475 14 H N 0.978 119.993 119.070 -0.092 0.000 2.252 14 H HA -0.151 4.405 4.556 0.001 0.000 0.292 14 H C 2.304 177.696 175.328 0.106 0.000 1.082 14 H CA 2.413 58.492 56.048 0.051 0.000 1.229 14 H CB -0.223 29.570 29.762 0.052 0.000 1.353 14 H HN 0.394 nan 8.280 nan 0.000 0.488 15 S N -0.554 115.212 115.700 0.110 0.000 2.400 15 S HA -0.128 4.343 4.470 0.001 0.000 0.232 15 S C 2.363 176.976 174.600 0.023 0.000 1.025 15 S CA 1.366 59.632 58.200 0.109 0.000 0.993 15 S CB -0.232 63.032 63.200 0.107 0.000 0.808 15 S HN 0.353 nan 8.310 nan 0.000 0.478 16 I N 1.094 121.624 120.570 -0.067 0.000 2.193 16 I HA -0.148 4.023 4.170 0.001 0.000 0.240 16 I C 2.646 178.628 176.117 -0.225 0.000 1.084 16 I CA 1.056 62.259 61.300 -0.160 0.000 1.365 16 I CB -0.290 37.606 38.000 -0.175 0.000 1.064 16 I HN 0.140 nan 8.210 nan 0.000 0.410 17 R N 0.701 121.094 120.500 -0.179 0.000 2.096 17 R HA -0.179 4.162 4.340 0.001 0.000 0.240 17 R C 2.346 178.478 176.300 -0.280 0.000 1.139 17 R CA 1.477 57.444 56.100 -0.222 0.000 0.952 17 R CB -0.675 29.640 30.300 0.024 0.000 0.854 17 R HN 0.330 nan 8.270 nan 0.000 0.436 18 L N 0.379 121.548 121.223 -0.089 0.000 2.046 18 L HA -0.200 4.141 4.340 0.001 0.000 0.208 18 L C 2.457 179.376 176.870 0.082 0.000 1.077 18 L CA 0.715 55.592 54.840 0.062 0.000 0.747 18 L CB -0.417 41.866 42.059 0.372 0.000 0.896 18 L HN 0.174 nan 8.230 nan 0.000 0.432 19 L N -0.376 120.751 121.223 -0.161 0.000 2.083 19 L HA -0.186 4.155 4.340 0.001 0.000 0.209 19 L C 2.272 178.928 176.870 -0.356 0.000 1.083 19 L CA 1.661 56.137 54.840 -0.608 0.000 0.752 19 L CB -0.350 41.263 42.059 -0.743 0.000 0.899 19 L HN 0.107 nan 8.230 nan 0.000 0.433 20 L N -0.868 120.144 121.223 -0.352 0.000 2.046 20 L HA -0.160 4.181 4.340 0.001 0.000 0.208 20 L C 2.637 179.372 176.870 -0.225 0.000 1.077 20 L CA 1.094 55.714 54.840 -0.368 0.000 0.747 20 L CB -0.646 40.970 42.059 -0.739 0.000 0.896 20 L HN 0.290 nan 8.230 nan 0.000 0.432 21 E N -0.536 119.524 120.200 -0.233 0.000 2.047 21 E HA -0.259 4.092 4.350 0.001 0.000 0.191 21 E C 2.046 178.587 176.600 -0.098 0.000 0.987 21 E CA 1.401 57.700 56.400 -0.168 0.000 0.799 21 E CB -0.409 29.026 29.700 -0.442 0.000 0.752 21 E HN 0.473 nan 8.360 nan 0.000 0.449 22 Y N 2.252 122.452 120.300 -0.167 0.000 2.207 22 Y HA -0.214 4.337 4.550 0.001 0.000 0.287 22 Y C 2.366 178.142 175.900 -0.208 0.000 1.156 22 Y CA 2.285 60.307 58.100 -0.130 0.000 1.182 22 Y CB -0.270 38.209 38.460 0.032 0.000 0.979 22 Y HN 0.057 nan 8.280 nan 0.000 0.521 23 T N -2.883 111.519 114.554 -0.253 0.000 3.148 23 T HA 0.010 4.361 4.350 0.001 0.000 0.253 23 T C 0.678 175.091 174.700 -0.478 0.000 1.134 23 T CA 0.592 62.354 62.100 -0.564 0.000 1.051 23 T CB -0.319 68.010 68.868 -0.899 0.000 0.959 23 T HN 0.444 nan 8.240 nan 0.000 0.525 24 D N 0.934 121.170 120.400 -0.273 0.000 2.723 24 D HA -0.146 4.495 4.640 0.001 0.000 0.236 24 D C -0.786 175.469 176.300 -0.075 0.000 1.138 24 D CA 0.364 54.275 54.000 -0.150 0.000 0.676 24 D CB -1.501 39.208 40.800 -0.152 0.000 1.069 24 D HN 0.496 nan 8.370 nan 0.000 0.430 25 S N 0.032 115.707 115.700 -0.042 0.000 2.565 25 S HA 0.253 4.724 4.470 0.001 0.000 0.276 25 S C 0.231 174.932 174.600 0.168 0.000 1.326 25 S CA -0.219 58.018 58.200 0.061 0.000 1.045 25 S CB 1.721 64.942 63.200 0.035 0.000 0.918 25 S HN 0.319 nan 8.310 nan 0.000 0.505 26 S N 3.067 118.844 115.700 0.129 0.000 2.448 26 S HA 0.502 4.973 4.470 0.001 0.000 0.279 26 S C -0.895 173.815 174.600 0.184 0.000 1.195 26 S CA -0.550 57.710 58.200 0.101 0.000 1.051 26 S CB -0.528 62.704 63.200 0.054 0.000 0.948 26 S HN 0.601 nan 8.310 nan 0.000 0.493 27 Y N 1.526 121.829 120.300 0.005 0.000 2.581 27 Y HA 0.718 5.269 4.550 0.001 0.000 0.337 27 Y C -0.855 175.054 175.900 0.016 0.000 1.108 27 Y CA -1.123 56.984 58.100 0.013 0.000 1.033 27 Y CB 0.741 39.202 38.460 0.002 0.000 1.318 27 Y HN 0.462 nan 8.280 nan 0.000 0.459 28 E N 1.225 121.471 120.200 0.076 0.000 2.299 28 E HA 0.447 4.798 4.350 0.001 0.000 0.260 28 E C -1.403 175.287 176.600 0.151 0.000 0.944 28 E CA -1.251 55.148 56.400 -0.001 0.000 0.815 28 E CB 2.259 31.969 29.700 0.017 0.000 1.252 28 E HN 0.723 nan 8.360 nan 0.000 0.418 29 E N 1.146 121.398 120.200 0.085 0.000 2.210 29 E HA 0.243 4.593 4.350 0.001 0.000 0.266 29 E C -1.125 175.483 176.600 0.013 0.000 0.883 29 E CA -0.766 55.690 56.400 0.094 0.000 0.761 29 E CB 2.007 31.792 29.700 0.141 0.000 1.156 29 E HN 0.033 nan 8.360 nan 0.000 0.412 30 K N 3.263 123.641 120.400 -0.037 0.000 2.292 30 K HA 0.229 4.549 4.320 0.001 0.000 0.270 30 K C -1.046 175.416 176.600 -0.230 0.000 1.062 30 K CA -0.294 55.908 56.287 -0.141 0.000 0.916 30 K CB 0.476 32.907 32.500 -0.115 0.000 1.166 30 K HN 0.203 nan 8.250 nan 0.000 0.458 31 K N 3.145 123.418 120.400 -0.210 0.000 2.123 31 K HA 0.325 4.646 4.320 0.001 0.000 0.259 31 K C -0.991 175.444 176.600 -0.274 0.000 0.960 31 K CA -0.785 55.427 56.287 -0.126 0.000 0.872 31 K CB 1.112 33.618 32.500 0.011 0.000 1.079 31 K HN 0.381 nan 8.250 nan 0.000 0.440 32 Y N 0.122 120.407 120.300 -0.024 0.000 2.393 32 Y HA 0.249 4.800 4.550 0.001 0.000 0.341 32 Y C 0.094 176.154 175.900 0.267 0.000 0.988 32 Y CA -0.765 57.341 58.100 0.011 0.000 1.078 32 Y CB 2.181 40.423 38.460 -0.365 0.000 1.203 32 Y HN 0.438 nan 8.280 nan 0.000 0.453 33 T N 4.680 119.485 114.554 0.418 0.000 2.767 33 T HA 0.371 4.722 4.350 0.001 0.000 0.284 33 T C -0.326 174.649 174.700 0.457 0.000 0.973 33 T CA -0.675 61.647 62.100 0.369 0.000 0.996 33 T CB 0.678 69.670 68.868 0.206 0.000 0.927 33 T HN 0.555 nan 8.240 nan 0.000 0.456 34 M N 2.918 122.701 119.600 0.305 0.000 2.264 34 M HA 0.543 5.024 4.480 0.001 0.000 0.352 34 M C 0.656 177.025 176.300 0.113 0.000 1.173 34 M CA -0.453 54.920 55.300 0.121 0.000 1.075 34 M CB 0.648 33.037 32.600 -0.351 0.000 1.621 34 M HN 0.779 nan 8.290 nan 0.000 0.457 35 G N 3.161 112.040 108.800 0.131 0.000 2.667 35 G HA2 0.117 4.077 3.960 0.001 0.000 0.250 35 G HA3 0.117 4.077 3.960 0.001 0.000 0.250 35 G C -0.384 174.560 174.900 0.073 0.000 1.212 35 G CA -0.548 44.605 45.100 0.088 0.000 0.874 35 G HN 0.795 nan 8.290 nan 0.000 0.561 36 D N -0.479 119.911 120.400 -0.016 0.000 2.414 36 D HA 0.401 5.042 4.640 0.001 0.000 0.251 36 D C 0.793 176.860 176.300 -0.387 0.000 1.252 36 D CA 0.195 54.142 54.000 -0.087 0.000 0.999 36 D CB 1.143 41.902 40.800 -0.068 0.000 1.093 36 D HN 0.472 nan 8.370 nan 0.000 0.515 37 A N 0.987 123.514 122.820 -0.488 0.000 2.407 37 A HA 0.278 4.599 4.320 0.001 0.000 0.248 37 A C -1.575 175.781 177.584 -0.380 0.000 1.082 37 A CA -0.672 50.913 52.037 -0.754 0.000 0.785 37 A CB 0.207 18.963 19.000 -0.406 0.000 1.020 37 A HN 0.413 nan 8.150 nan 0.000 0.489 38 P HA 0.178 nan 4.420 nan 0.000 0.274 38 P C -0.523 176.541 177.300 -0.392 0.000 1.352 38 P CA 0.174 63.049 63.100 -0.376 0.000 0.947 38 P CB 0.763 32.367 31.700 -0.158 0.000 1.437 39 D N -0.424 119.742 120.400 -0.390 0.000 2.369 39 D HA -0.003 4.638 4.640 0.001 0.000 0.231 39 D C 0.066 176.333 176.300 -0.055 0.000 0.967 39 D CA 0.627 54.534 54.000 -0.156 0.000 0.905 39 D CB -0.541 40.204 40.800 -0.090 0.000 1.044 39 D HN -0.051 nan 8.370 nan 0.000 0.487 40 Y N 0.773 121.071 120.300 -0.003 0.000 3.125 40 Y HA -0.229 4.322 4.550 0.001 0.000 0.200 40 Y C -0.145 175.762 175.900 0.012 0.000 1.373 40 Y CA -0.483 57.604 58.100 -0.021 0.000 1.180 40 Y CB -2.620 35.811 38.460 -0.049 0.000 1.381 40 Y HN -0.033 nan 8.280 nan 0.000 0.501 41 D N 0.928 121.405 120.400 0.129 0.000 2.472 41 D HA 0.120 4.760 4.640 0.001 0.000 0.248 41 D C 0.952 177.378 176.300 0.210 0.000 1.174 41 D CA 0.328 54.413 54.000 0.141 0.000 0.883 41 D CB 0.645 41.510 40.800 0.108 0.000 1.149 41 D HN 0.408 nan 8.370 nan 0.000 0.488 42 R N 2.215 122.866 120.500 0.252 0.000 2.468 42 R HA 0.057 4.398 4.340 0.001 0.000 0.280 42 R C 1.855 178.374 176.300 0.364 0.000 0.963 42 R CA 0.249 56.601 56.100 0.420 0.000 1.083 42 R CB 0.188 30.774 30.300 0.477 0.000 1.200 42 R HN 0.489 nan 8.270 nan 0.000 0.541 43 S N 0.805 116.649 115.700 0.240 0.000 2.400 43 S HA -0.273 4.198 4.470 0.001 0.000 0.232 43 S C 1.956 176.660 174.600 0.174 0.000 1.025 43 S CA 1.026 59.324 58.200 0.163 0.000 0.993 43 S CB -0.051 63.222 63.200 0.121 0.000 0.808 43 S HN 0.348 nan 8.310 nan 0.000 0.478 44 Q N -0.290 119.664 119.800 0.256 0.000 2.135 44 Q HA -0.143 4.197 4.340 0.001 0.000 0.204 44 Q C 1.869 178.091 176.000 0.371 0.000 0.981 44 Q CA 1.797 57.788 55.803 0.314 0.000 0.856 44 Q CB -0.210 28.762 28.738 0.389 0.000 0.902 44 Q HN 0.937 nan 8.270 nan 0.000 0.425 45 W N -0.585 120.713 121.300 -0.004 0.000 2.526 45 W HA -0.097 4.563 4.660 0.001 0.000 0.294 45 W C 1.122 177.525 176.519 -0.192 0.000 1.181 45 W CA -0.087 57.020 57.345 -0.398 0.000 1.373 45 W CB -0.090 28.879 29.460 -0.818 0.000 1.112 45 W HN 0.125 nan 8.180 nan 0.000 0.545 46 L N 2.554 123.573 121.223 -0.339 0.000 2.187 46 L HA -0.235 4.106 4.340 0.001 0.000 0.213 46 L C 1.855 178.573 176.870 -0.254 0.000 1.100 46 L CA 1.645 56.243 54.840 -0.403 0.000 0.765 46 L CB -1.570 40.451 42.059 -0.064 0.000 0.904 46 L HN 0.070 nan 8.230 nan 0.000 0.437 47 N N -1.011 117.613 118.700 -0.126 0.000 2.457 47 N HA -0.122 4.619 4.740 0.001 0.000 0.180 47 N C 1.669 177.127 175.510 -0.086 0.000 1.050 47 N CA 0.633 53.651 53.050 -0.053 0.000 0.906 47 N CB 0.269 38.763 38.487 0.012 0.000 0.968 47 N HN 0.521 nan 8.380 nan 0.000 0.445 48 E N -0.002 120.085 120.200 -0.188 0.000 2.485 48 E HA 0.068 4.418 4.350 0.001 0.000 0.213 48 E C 1.568 177.913 176.600 -0.424 0.000 0.923 48 E CA -0.113 56.184 56.400 -0.172 0.000 1.054 48 E CB 0.416 30.127 29.700 0.019 0.000 1.077 48 E HN 0.053 nan 8.360 nan 0.000 0.509 49 K N 0.199 120.059 120.400 -0.901 0.000 2.059 49 K HA -0.176 4.145 4.320 0.001 0.000 0.212 49 K C 0.888 176.922 176.600 -0.943 0.000 1.050 49 K CA 1.745 57.122 56.287 -1.516 0.000 0.927 49 K CB -0.136 31.166 32.500 -1.997 0.000 0.714 49 K HN 0.118 nan 8.250 nan 0.000 0.447 50 F N 0.204 119.931 119.950 -0.372 0.000 2.727 50 F HA 0.196 4.723 4.527 0.001 0.000 0.302 50 F C 1.098 176.791 175.800 -0.178 0.000 1.097 50 F CA 0.162 58.025 58.000 -0.228 0.000 1.330 50 F CB 0.533 39.426 39.000 -0.179 0.000 1.084 50 F HN -0.119 nan 8.300 nan 0.000 0.578 51 K N -0.015 120.344 120.400 -0.067 0.000 2.399 51 K HA 0.283 4.604 4.320 0.001 0.000 0.204 51 K C 1.070 177.622 176.600 -0.080 0.000 1.023 51 K CA 0.117 56.373 56.287 -0.052 0.000 1.127 51 K CB 0.339 32.815 32.500 -0.040 0.000 0.856 51 K HN 0.314 nan 8.250 nan 0.000 0.514 52 L N -0.474 120.669 121.223 -0.133 0.000 2.693 52 L HA 0.202 4.542 4.340 0.001 0.000 0.235 52 L C 0.889 177.686 176.870 -0.122 0.000 1.127 52 L CA 0.065 54.815 54.840 -0.151 0.000 0.914 52 L CB 0.661 42.547 42.059 -0.289 0.000 1.193 52 L HN 0.382 nan 8.230 nan 0.000 0.502 53 G N 1.024 109.766 108.800 -0.097 0.000 2.160 53 G HA2 -0.272 3.688 3.960 0.001 0.000 0.244 53 G HA3 -0.272 3.688 3.960 0.001 0.000 0.244 53 G C 0.060 174.910 174.900 -0.084 0.000 1.022 53 G CA -0.194 44.860 45.100 -0.076 0.000 0.741 53 G HN 0.196 nan 8.290 nan 0.000 0.508 54 L N 0.441 121.603 121.223 -0.101 0.000 2.331 54 L HA 0.306 4.647 4.340 0.001 0.000 0.278 54 L C 1.429 178.246 176.870 -0.088 0.000 1.106 54 L CA -0.862 53.932 54.840 -0.077 0.000 0.824 54 L CB 0.744 42.756 42.059 -0.078 0.000 1.142 54 L HN -0.007 nan 8.230 nan 0.000 0.443 55 D N 2.441 122.778 120.400 -0.105 0.000 2.149 55 D HA -0.156 4.485 4.640 0.001 0.000 0.198 55 D C 0.057 176.006 176.300 -0.584 0.000 0.990 55 D CA 1.972 55.786 54.000 -0.309 0.000 0.839 55 D CB 0.085 40.727 40.800 -0.263 0.000 0.948 55 D HN 0.272 nan 8.370 nan 0.000 0.460 56 F N -0.061 119.902 119.950 0.022 0.000 2.686 56 F HA 0.301 4.828 4.527 0.001 0.000 0.365 56 F C -2.276 173.540 175.800 0.027 0.000 1.196 56 F CA -2.166 55.856 58.000 0.036 0.000 1.198 56 F CB 1.633 40.656 39.000 0.039 0.000 1.454 56 F HN -0.367 nan 8.300 nan 0.000 0.539 57 P HA -0.027 nan 4.420 nan 0.000 0.255 57 P C -0.343 177.050 177.300 0.154 0.000 1.161 57 P CA 0.769 63.867 63.100 -0.003 0.000 0.768 57 P CB 0.351 31.826 31.700 -0.375 0.000 0.746 58 N N 2.442 121.303 118.700 0.268 0.000 2.961 58 N HA 0.423 5.163 4.740 0.001 0.000 0.245 58 N C -1.815 173.712 175.510 0.028 0.000 1.404 58 N CA -0.551 52.622 53.050 0.204 0.000 0.880 58 N CB 1.221 39.794 38.487 0.142 0.000 1.461 58 N HN 0.061 nan 8.380 nan 0.000 0.510 59 L N 2.222 123.318 121.223 -0.212 0.000 2.333 59 L HA 0.583 4.924 4.340 0.001 0.000 0.280 59 L C -2.011 174.919 176.870 0.100 0.000 1.004 59 L CA -1.519 53.162 54.840 -0.266 0.000 0.820 59 L CB 2.131 43.682 42.059 -0.847 0.000 1.247 59 L HN 0.398 nan 8.230 nan 0.000 0.416 60 P HA 0.279 nan 4.420 nan 0.000 0.278 60 P C -1.695 175.643 177.300 0.064 0.000 1.258 60 P CA -0.269 62.874 63.100 0.070 0.000 0.811 60 P CB 0.987 32.632 31.700 -0.091 0.000 1.063 61 Y N -0.571 119.735 120.300 0.009 0.000 2.576 61 Y HA 0.780 5.331 4.550 0.001 0.000 0.346 61 Y C -1.666 174.251 175.900 0.029 0.000 1.018 61 Y CA -1.744 56.371 58.100 0.024 0.000 1.050 61 Y CB 1.278 39.772 38.460 0.056 0.000 1.280 61 Y HN 0.221 nan 8.280 nan 0.000 0.474 62 L N 3.639 124.990 121.223 0.214 0.000 2.404 62 L HA 0.569 4.909 4.340 0.001 0.000 0.272 62 L C -1.835 175.144 176.870 0.182 0.000 0.980 62 L CA -0.678 54.243 54.840 0.135 0.000 0.836 62 L CB 1.312 43.399 42.059 0.048 0.000 1.238 62 L HN 0.643 nan 8.230 nan 0.000 0.408 63 I N 3.793 124.503 120.570 0.235 0.000 2.297 63 I HA 0.309 4.480 4.170 0.001 0.000 0.291 63 I C -0.355 175.848 176.117 0.143 0.000 1.033 63 I CA -0.147 61.257 61.300 0.173 0.000 1.253 63 I CB 0.840 38.956 38.000 0.194 0.000 1.396 63 I HN 0.591 nan 8.210 nan 0.000 0.476 64 D N 5.349 125.828 120.400 0.131 0.000 2.412 64 D HA 0.510 5.150 4.640 0.001 0.000 0.276 64 D C 0.821 177.229 176.300 0.179 0.000 1.196 64 D CA 0.422 54.531 54.000 0.182 0.000 0.905 64 D CB 0.765 41.731 40.800 0.277 0.000 1.081 64 D HN 0.812 nan 8.370 nan 0.000 0.502 65 G N 2.731 111.597 108.800 0.109 0.000 2.601 65 G HA2 -0.395 3.566 3.960 0.001 0.000 0.306 65 G HA3 -0.395 3.566 3.960 0.001 0.000 0.306 65 G C 1.156 176.051 174.900 -0.009 0.000 1.172 65 G CA 1.033 46.164 45.100 0.052 0.000 0.966 65 G HN 0.864 nan 8.290 nan 0.000 0.542 66 T N -1.967 112.520 114.554 -0.111 0.000 3.022 66 T HA 0.282 4.632 4.350 0.001 0.000 0.250 66 T C 0.800 175.360 174.700 -0.233 0.000 1.060 66 T CA 0.966 62.958 62.100 -0.181 0.000 1.013 66 T CB -0.110 68.621 68.868 -0.228 0.000 0.982 66 T HN 0.752 nan 8.240 nan 0.000 0.508 67 H N 2.228 121.269 119.070 -0.048 0.000 2.878 67 H HA 0.430 4.987 4.556 0.001 0.000 0.290 67 H C -0.347 174.910 175.328 -0.119 0.000 1.065 67 H CA 0.021 55.992 56.048 -0.129 0.000 1.477 67 H CB 0.593 30.186 29.762 -0.282 0.000 1.484 67 H HN 0.350 nan 8.280 nan 0.000 0.504 68 K N 4.319 124.723 120.400 0.005 0.000 2.358 68 K HA 0.519 4.839 4.320 0.001 0.000 0.260 68 K C -0.354 176.248 176.600 0.004 0.000 0.956 68 K CA -0.391 55.902 56.287 0.010 0.000 0.834 68 K CB 1.718 34.214 32.500 -0.006 0.000 1.102 68 K HN 0.468 nan 8.250 nan 0.000 0.431 69 I N 2.444 123.027 120.570 0.021 0.000 2.499 69 I HA 0.230 4.401 4.170 0.001 0.000 0.288 69 I C 0.178 176.344 176.117 0.081 0.000 1.048 69 I CA -0.753 60.550 61.300 0.005 0.000 1.062 69 I CB 2.170 40.101 38.000 -0.114 0.000 1.238 69 I HN 0.660 nan 8.210 nan 0.000 0.426 70 T N 1.622 116.232 114.554 0.095 0.000 2.919 70 T HA 0.558 4.908 4.350 0.001 0.000 0.282 70 T C -0.601 174.133 174.700 0.057 0.000 1.020 70 T CA -0.604 61.563 62.100 0.112 0.000 0.994 70 T CB 1.753 70.713 68.868 0.153 0.000 1.180 70 T HN 0.511 nan 8.240 nan 0.000 0.566 71 Q N 0.299 120.127 119.800 0.047 0.000 2.584 71 Q HA -0.133 4.207 4.340 0.001 0.000 0.235 71 Q C 1.221 177.219 176.000 -0.003 0.000 1.360 71 Q CA 0.709 56.521 55.803 0.015 0.000 0.626 71 Q CB -1.639 27.095 28.738 -0.007 0.000 0.753 71 Q HN 1.202 nan 8.270 nan 0.000 0.316 72 S N 1.091 116.786 115.700 -0.008 0.000 2.387 72 S HA -0.217 4.253 4.470 0.001 0.000 0.230 72 S C 1.220 175.802 174.600 -0.031 0.000 1.035 72 S CA 1.542 59.721 58.200 -0.034 0.000 1.014 72 S CB 0.040 63.214 63.200 -0.045 0.000 0.836 72 S HN 0.605 nan 8.310 nan 0.000 0.466 73 N N 2.496 121.190 118.700 -0.010 0.000 2.244 73 N HA 0.120 4.860 4.740 0.001 0.000 0.183 73 N C 1.893 177.356 175.510 -0.080 0.000 1.016 73 N CA 1.369 54.412 53.050 -0.013 0.000 0.866 73 N CB -0.840 37.666 38.487 0.031 0.000 0.980 73 N HN 0.635 nan 8.380 nan 0.000 0.430 74 A N 0.850 123.636 122.820 -0.056 0.000 1.929 74 A HA 0.028 4.348 4.320 0.001 0.000 0.216 74 A C 2.275 179.824 177.584 -0.058 0.000 1.176 74 A CA 0.612 52.613 52.037 -0.061 0.000 0.628 74 A CB -0.443 18.537 19.000 -0.033 0.000 0.816 74 A HN 0.174 nan 8.150 nan 0.000 0.444 75 I N -0.400 120.141 120.570 -0.049 0.000 2.202 75 I HA -0.243 3.928 4.170 0.001 0.000 0.242 75 I C 2.360 178.443 176.117 -0.056 0.000 1.091 75 I CA 1.066 62.351 61.300 -0.025 0.000 1.368 75 I CB -0.391 37.585 38.000 -0.040 0.000 1.058 75 I HN 0.265 nan 8.210 nan 0.000 0.410 76 L N 0.240 121.382 121.223 -0.135 0.000 2.012 76 L HA -0.214 4.127 4.340 0.001 0.000 0.210 76 L C 2.770 179.387 176.870 -0.423 0.000 1.073 76 L CA 1.536 56.237 54.840 -0.231 0.000 0.748 76 L CB -0.567 41.396 42.059 -0.160 0.000 0.891 76 L HN 0.134 nan 8.230 nan 0.000 0.431 77 R N -1.406 118.785 120.500 -0.515 0.000 2.096 77 R HA -0.218 4.122 4.340 0.001 0.000 0.235 77 R C 2.293 178.437 176.300 -0.259 0.000 1.127 77 R CA 1.631 57.386 56.100 -0.575 0.000 0.968 77 R CB -0.465 29.577 30.300 -0.430 0.000 0.861 77 R HN 0.284 nan 8.270 nan 0.000 0.440 78 Y N 1.343 121.488 120.300 -0.258 0.000 2.114 78 Y HA -0.192 4.359 4.550 0.001 0.000 0.284 78 Y C 1.866 177.660 175.900 -0.177 0.000 1.143 78 Y CA 1.494 59.474 58.100 -0.200 0.000 1.135 78 Y CB -0.305 38.052 38.460 -0.172 0.000 0.980 78 Y HN -0.098 nan 8.280 nan 0.000 0.499 79 I N 0.367 120.780 120.570 -0.262 0.000 2.226 79 I HA -0.312 3.859 4.170 0.001 0.000 0.245 79 I C 2.694 178.702 176.117 -0.180 0.000 1.100 79 I CA 1.389 62.522 61.300 -0.279 0.000 1.374 79 I CB -0.862 37.038 38.000 -0.167 0.000 1.057 79 I HN 0.314 nan 8.210 nan 0.000 0.413 80 A N 0.515 123.221 122.820 -0.190 0.000 1.933 80 A HA -0.220 4.100 4.320 0.001 0.000 0.218 80 A C 2.412 179.949 177.584 -0.078 0.000 1.175 80 A CA 1.638 53.619 52.037 -0.093 0.000 0.628 80 A CB -0.594 18.356 19.000 -0.084 0.000 0.814 80 A HN 0.297 nan 8.150 nan 0.000 0.444 81 R N -0.224 120.178 120.500 -0.163 0.000 2.115 81 R HA -0.053 4.287 4.340 0.001 0.000 0.230 81 R C 2.022 178.203 176.300 -0.198 0.000 1.111 81 R CA 1.451 57.465 56.100 -0.144 0.000 0.976 81 R CB -0.128 30.083 30.300 -0.148 0.000 0.870 81 R HN 0.510 nan 8.270 nan 0.000 0.445 82 K N -0.974 119.227 120.400 -0.332 0.000 2.148 82 K HA -0.103 4.218 4.320 0.001 0.000 0.204 82 K C 0.887 177.157 176.600 -0.550 0.000 1.050 82 K CA 0.964 56.953 56.287 -0.496 0.000 0.942 82 K CB 0.094 32.157 32.500 -0.728 0.000 0.724 82 K HN 0.425 nan 8.250 nan 0.000 0.446 83 H N -0.772 118.229 119.070 -0.115 0.000 2.592 83 H HA 0.107 4.664 4.556 0.001 0.000 0.279 83 H C -0.036 175.278 175.328 -0.024 0.000 1.089 83 H CA -0.157 55.851 56.048 -0.067 0.000 1.150 83 H CB 0.560 30.283 29.762 -0.065 0.000 1.575 83 H HN 0.153 nan 8.280 nan 0.000 0.547 84 N N 0.938 119.663 118.700 0.041 0.000 2.776 84 N HA -0.174 4.566 4.740 0.001 0.000 0.249 84 N C -0.510 175.053 175.510 0.088 0.000 1.111 84 N CA 0.190 53.270 53.050 0.051 0.000 0.711 84 N CB -1.771 36.742 38.487 0.043 0.000 1.065 84 N HN 0.379 nan 8.380 nan 0.000 0.556 85 L N -0.500 120.789 121.223 0.110 0.000 2.990 85 L HA 0.348 4.688 4.340 0.001 0.000 0.231 85 L C -0.025 176.975 176.870 0.217 0.000 1.341 85 L CA -0.379 54.545 54.840 0.139 0.000 1.208 85 L CB -0.063 42.075 42.059 0.131 0.000 1.571 85 L HN 0.190 nan 8.230 nan 0.000 0.453 86 C N -0.853 118.556 119.300 0.183 0.000 2.913 86 C HA 0.743 5.203 4.460 0.001 0.000 0.322 86 C C 1.168 176.250 174.990 0.153 0.000 1.292 86 C CA -1.074 58.085 59.018 0.235 0.000 1.649 86 C CB 1.376 29.242 27.740 0.212 0.000 2.139 86 C HN 0.608 nan 8.230 nan 0.000 0.475 87 G N 0.439 109.330 108.800 0.151 0.000 2.491 87 G HA2 0.368 4.328 3.960 0.001 0.000 0.238 87 G HA3 0.368 4.328 3.960 0.001 0.000 0.238 87 G C 0.144 175.104 174.900 0.100 0.000 1.277 87 G CA 0.166 45.336 45.100 0.117 0.000 0.851 87 G HN 0.899 nan 8.290 nan 0.000 0.573 88 E N 0.032 120.281 120.200 0.083 0.000 2.290 88 E HA 0.039 4.389 4.350 0.001 0.000 0.195 88 E C 1.749 178.385 176.600 0.061 0.000 0.938 88 E CA 0.269 56.709 56.400 0.067 0.000 1.018 88 E CB 0.087 29.822 29.700 0.058 0.000 1.042 88 E HN 0.598 nan 8.360 nan 0.000 0.483 89 S N 1.439 117.175 115.700 0.059 0.000 2.569 89 S HA -0.071 4.400 4.470 0.001 0.000 0.274 89 S C 1.065 175.699 174.600 0.057 0.000 1.353 89 S CA -0.035 58.197 58.200 0.053 0.000 1.023 89 S CB 1.298 64.527 63.200 0.050 0.000 0.876 89 S HN 0.142 nan 8.310 nan 0.000 0.540 90 E N 1.364 121.594 120.200 0.050 0.000 2.118 90 E HA -0.154 4.197 4.350 0.001 0.000 0.195 90 E C 1.790 178.425 176.600 0.059 0.000 0.992 90 E CA 1.730 58.161 56.400 0.051 0.000 0.804 90 E CB -0.330 29.395 29.700 0.042 0.000 0.741 90 E HN 0.755 nan 8.360 nan 0.000 0.458 91 K N 0.335 120.770 120.400 0.058 0.000 2.063 91 K HA -0.123 4.197 4.320 0.001 0.000 0.208 91 K C 2.041 178.694 176.600 0.088 0.000 1.048 91 K CA 1.714 58.041 56.287 0.066 0.000 0.928 91 K CB -0.039 32.493 32.500 0.053 0.000 0.713 91 K HN 0.226 nan 8.250 nan 0.000 0.442 92 E N -0.303 119.949 120.200 0.087 0.000 2.107 92 E HA -0.175 4.175 4.350 0.001 0.000 0.191 92 E C 2.091 178.758 176.600 0.111 0.000 0.982 92 E CA 0.885 57.349 56.400 0.106 0.000 0.809 92 E CB 0.069 29.827 29.700 0.096 0.000 0.756 92 E HN 0.345 nan 8.360 nan 0.000 0.459 93 Q N 0.207 120.066 119.800 0.097 0.000 2.230 93 Q HA -0.073 4.268 4.340 0.001 0.000 0.202 93 Q C 2.106 178.163 176.000 0.095 0.000 0.963 93 Q CA 0.626 56.489 55.803 0.100 0.000 0.866 93 Q CB 0.147 28.937 28.738 0.087 0.000 0.931 93 Q HN 0.304 nan 8.270 nan 0.000 0.452 94 I N 0.071 120.695 120.570 0.090 0.000 2.163 94 I HA -0.287 3.883 4.170 0.001 0.000 0.240 94 I C 2.277 178.452 176.117 0.097 0.000 1.081 94 I CA 1.158 62.508 61.300 0.084 0.000 1.353 94 I CB -0.160 37.886 38.000 0.078 0.000 1.054 94 I HN 0.095 nan 8.210 nan 0.000 0.407 95 R N 0.436 121.025 120.500 0.148 0.000 2.103 95 R HA -0.258 4.082 4.340 0.001 0.000 0.242 95 R C 2.239 178.614 176.300 0.125 0.000 1.142 95 R CA 1.943 58.174 56.100 0.218 0.000 0.960 95 R CB -0.472 30.065 30.300 0.396 0.000 0.858 95 R HN 0.436 nan 8.270 nan 0.000 0.439 96 E N 0.781 121.045 120.200 0.107 0.000 2.038 96 E HA -0.230 4.121 4.350 0.001 0.000 0.195 96 E C 1.289 177.915 176.600 0.043 0.000 1.000 96 E CA 1.814 58.236 56.400 0.038 0.000 0.803 96 E CB 0.047 29.788 29.700 0.068 0.000 0.750 96 E HN 0.235 nan 8.360 nan 0.000 0.448 97 D N 0.208 120.655 120.400 0.078 0.000 2.144 97 D HA -0.142 4.499 4.640 0.001 0.000 0.199 97 D C 2.046 178.364 176.300 0.031 0.000 0.984 97 D CA 0.991 55.036 54.000 0.076 0.000 0.834 97 D CB -0.137 40.705 40.800 0.070 0.000 0.955 97 D HN 0.350 nan 8.370 nan 0.000 0.465 98 I N 0.277 120.845 120.570 -0.004 0.000 2.286 98 I HA -0.181 3.989 4.170 0.001 0.000 0.245 98 I C 2.364 178.412 176.117 -0.115 0.000 1.104 98 I CA 0.572 61.833 61.300 -0.066 0.000 1.397 98 I CB -0.103 37.838 38.000 -0.098 0.000 1.072 98 I HN -0.046 nan 8.210 nan 0.000 0.417 99 L N 0.420 121.570 121.223 -0.123 0.000 2.093 99 L HA -0.192 4.149 4.340 0.001 0.000 0.208 99 L C 2.615 179.517 176.870 0.053 0.000 1.085 99 L CA 1.230 55.998 54.840 -0.120 0.000 0.755 99 L CB -0.553 41.450 42.059 -0.094 0.000 0.904 99 L HN 0.298 nan 8.230 nan 0.000 0.435 100 E N 0.618 120.849 120.200 0.051 0.000 2.033 100 E HA -0.268 4.083 4.350 0.001 0.000 0.199 100 E C 1.863 178.528 176.600 0.108 0.000 1.011 100 E CA 1.720 58.190 56.400 0.117 0.000 0.815 100 E CB 0.028 29.831 29.700 0.173 0.000 0.755 100 E HN 0.494 nan 8.360 nan 0.000 0.451 101 N N -0.056 118.676 118.700 0.054 0.000 2.270 101 N HA -0.129 4.612 4.740 0.001 0.000 0.181 101 N C 1.914 177.425 175.510 0.000 0.000 1.016 101 N CA 0.607 53.674 53.050 0.029 0.000 0.870 101 N CB -0.105 38.387 38.487 0.007 0.000 0.979 101 N HN 0.238 nan 8.380 nan 0.000 0.431 102 Q N 0.385 120.151 119.800 -0.056 0.000 2.050 102 Q HA -0.039 4.302 4.340 0.001 0.000 0.202 102 Q C 1.860 177.817 176.000 -0.072 0.000 0.980 102 Q CA 1.125 56.848 55.803 -0.133 0.000 0.840 102 Q CB -0.379 28.186 28.738 -0.288 0.000 0.898 102 Q HN 0.305 nan 8.270 nan 0.000 0.424 103 F N 0.044 119.998 119.950 0.007 0.000 2.171 103 F HA -0.191 4.336 4.527 0.001 0.000 0.300 103 F C 2.342 178.132 175.800 -0.016 0.000 1.090 103 F CA 1.063 59.035 58.000 -0.046 0.000 1.293 103 F CB -0.477 38.410 39.000 -0.189 0.000 1.013 103 F HN 0.129 nan 8.300 nan 0.000 0.486 104 M N 0.446 120.146 119.600 0.167 0.000 2.117 104 M HA -0.197 4.284 4.480 0.001 0.000 0.262 104 M C 1.677 178.025 176.300 0.079 0.000 1.065 104 M CA 1.730 57.093 55.300 0.106 0.000 1.114 104 M CB -0.760 31.887 32.600 0.078 0.000 1.361 104 M HN -0.072 nan 8.290 nan 0.000 0.408 105 D N -0.610 119.821 120.400 0.052 0.000 2.092 105 D HA -0.139 4.501 4.640 0.001 0.000 0.193 105 D C 2.055 178.388 176.300 0.056 0.000 0.994 105 D CA 1.875 55.893 54.000 0.030 0.000 0.828 105 D CB -0.505 40.289 40.800 -0.010 0.000 0.963 105 D HN 0.340 nan 8.370 nan 0.000 0.450 106 S N 0.042 115.789 115.700 0.078 0.000 2.365 106 S HA -0.220 4.250 4.470 0.001 0.000 0.225 106 S C 1.879 176.564 174.600 0.142 0.000 1.039 106 S CA 1.203 59.477 58.200 0.123 0.000 1.033 106 S CB -0.153 63.158 63.200 0.185 0.000 0.887 106 S HN 0.264 nan 8.310 nan 0.000 0.447 107 R N 0.589 121.174 120.500 0.141 0.000 2.091 107 R HA -0.051 4.289 4.340 0.001 0.000 0.238 107 R C 2.281 178.653 176.300 0.120 0.000 1.136 107 R CA 1.562 57.743 56.100 0.135 0.000 0.959 107 R CB -0.284 30.091 30.300 0.125 0.000 0.856 107 R HN 0.401 nan 8.270 nan 0.000 0.437 108 M N 0.182 119.834 119.600 0.086 0.000 2.200 108 M HA -0.149 4.332 4.480 0.001 0.000 0.265 108 M C 2.224 178.542 176.300 0.031 0.000 1.066 108 M CA 1.633 56.964 55.300 0.050 0.000 1.127 108 M CB -0.024 32.594 32.600 0.031 0.000 1.379 108 M HN 0.238 nan 8.290 nan 0.000 0.420 109 Q N 0.095 119.931 119.800 0.060 0.000 2.124 109 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 109 Q C 2.024 178.020 176.000 -0.006 0.000 0.977 109 Q CA 1.246 57.095 55.803 0.077 0.000 0.850 109 Q CB -0.247 28.590 28.738 0.166 0.000 0.901 109 Q HN 0.375 nan 8.270 nan 0.000 0.429 110 L N 0.382 121.585 121.223 -0.034 0.000 2.072 110 L HA -0.048 4.292 4.340 0.001 0.000 0.205 110 L C 2.131 178.842 176.870 -0.265 0.000 1.079 110 L CA 1.869 56.516 54.840 -0.323 0.000 0.752 110 L CB -0.642 41.309 42.059 -0.181 0.000 0.906 110 L HN 0.117 nan 8.230 nan 0.000 0.436 111 A N -0.584 122.173 122.820 -0.106 0.000 1.930 111 A HA -0.244 4.076 4.320 0.001 0.000 0.217 111 A C 2.423 179.911 177.584 -0.160 0.000 1.175 111 A CA 1.839 53.703 52.037 -0.287 0.000 0.627 111 A CB -0.591 18.341 19.000 -0.114 0.000 0.815 111 A HN 0.494 nan 8.150 nan 0.000 0.443 112 K N -0.529 119.808 120.400 -0.106 0.000 2.032 112 K HA -0.169 4.152 4.320 0.001 0.000 0.209 112 K C 1.929 178.497 176.600 -0.054 0.000 1.048 112 K CA 1.696 57.945 56.287 -0.064 0.000 0.927 112 K CB -0.328 32.147 32.500 -0.042 0.000 0.712 112 K HN 0.379 nan 8.250 nan 0.000 0.441 113 L N 0.836 121.990 121.223 -0.115 0.000 2.046 113 L HA -0.164 4.177 4.340 0.001 0.000 0.208 113 L C 1.971 178.862 176.870 0.036 0.000 1.077 113 L CA 1.769 56.566 54.840 -0.073 0.000 0.747 113 L CB -0.602 41.302 42.059 -0.257 0.000 0.896 113 L HN 0.266 nan 8.230 nan 0.000 0.432 114 C N -1.089 118.118 119.300 -0.155 0.000 2.456 114 C HA -0.020 4.441 4.460 0.001 0.000 0.279 114 C C 2.178 176.934 174.990 -0.391 0.000 1.427 114 C CA 0.243 59.106 59.018 -0.258 0.000 1.778 114 C CB -1.381 26.162 27.740 -0.329 0.000 1.842 114 C HN 0.622 nan 8.230 nan 0.000 0.531 115 Y N -0.380 119.756 120.300 -0.273 0.000 2.462 115 Y HA 0.168 4.719 4.550 0.001 0.000 0.261 115 Y C 1.112 176.946 175.900 -0.109 0.000 1.146 115 Y CA 0.220 58.188 58.100 -0.220 0.000 1.283 115 Y CB -0.090 38.213 38.460 -0.262 0.000 1.090 115 Y HN 0.241 nan 8.280 nan 0.000 0.526 116 D N 0.838 121.281 120.400 0.071 0.000 2.389 116 D HA 0.019 4.659 4.640 0.001 0.000 0.247 116 D C -1.767 174.591 176.300 0.095 0.000 1.128 116 D CA -1.472 52.576 54.000 0.081 0.000 0.884 116 D CB 1.751 42.603 40.800 0.086 0.000 1.194 116 D HN 0.039 nan 8.370 nan 0.000 0.441 117 P HA -0.103 nan 4.420 nan 0.000 0.216 117 P C 0.247 177.612 177.300 0.108 0.000 1.150 117 P CA 0.945 64.093 63.100 0.080 0.000 0.843 117 P CB 0.276 32.011 31.700 0.058 0.000 0.787 118 D N -2.019 118.441 120.400 0.100 0.000 2.344 118 D HA 0.012 4.653 4.640 0.001 0.000 0.242 118 D C 1.215 177.584 176.300 0.115 0.000 1.159 118 D CA -0.175 53.878 54.000 0.089 0.000 0.859 118 D CB -0.949 39.881 40.800 0.051 0.000 0.925 118 D HN 0.055 nan 8.370 nan 0.000 0.510 119 F N 2.294 122.258 119.950 0.024 0.000 2.063 119 F HA -0.336 4.191 4.527 0.001 0.000 0.297 119 F C 1.930 177.759 175.800 0.048 0.000 1.099 119 F CA 1.780 59.800 58.000 0.034 0.000 1.220 119 F CB 0.211 39.246 39.000 0.059 0.000 0.972 119 F HN -0.065 nan 8.300 nan 0.000 0.487 120 E N 0.401 120.549 120.200 -0.087 0.000 2.110 120 E HA -0.199 4.151 4.350 0.001 0.000 0.193 120 E C 2.440 178.945 176.600 -0.158 0.000 0.988 120 E CA 1.884 58.170 56.400 -0.190 0.000 0.804 120 E CB -0.757 28.945 29.700 0.002 0.000 0.745 120 E HN 0.619 nan 8.360 nan 0.000 0.458 121 K N 0.957 121.310 120.400 -0.078 0.000 2.228 121 K HA 0.056 4.376 4.320 0.001 0.000 0.202 121 K C 2.220 178.782 176.600 -0.064 0.000 1.051 121 K CA 0.722 56.977 56.287 -0.053 0.000 0.960 121 K CB -0.600 31.890 32.500 -0.016 0.000 0.743 121 K HN 0.080 nan 8.250 nan 0.000 0.458 122 L N -0.258 120.915 121.223 -0.083 0.000 2.416 122 L HA 0.086 4.427 4.340 0.001 0.000 0.216 122 L C 2.690 179.516 176.870 -0.073 0.000 1.098 122 L CA 0.488 55.296 54.840 -0.054 0.000 0.840 122 L CB 0.103 42.150 42.059 -0.019 0.000 0.981 122 L HN 0.344 nan 8.230 nan 0.000 0.462 123 K N 1.140 121.414 120.400 -0.210 0.000 2.034 123 K HA -0.205 4.116 4.320 0.001 0.000 0.214 123 K C -0.552 176.037 176.600 -0.018 0.000 1.051 123 K CA 1.870 58.033 56.287 -0.206 0.000 0.931 123 K CB -0.796 31.391 32.500 -0.522 0.000 0.715 123 K HN 0.164 nan 8.250 nan 0.000 0.446 124 P HA -0.150 nan 4.420 nan 0.000 0.218 124 P C 0.719 178.034 177.300 0.025 0.000 1.148 124 P CA 1.211 64.308 63.100 -0.005 0.000 0.822 124 P CB 0.063 31.749 31.700 -0.024 0.000 0.784 125 E N -0.976 119.241 120.200 0.029 0.000 2.072 125 E HA -0.210 4.140 4.350 0.001 0.000 0.191 125 E C 1.971 178.606 176.600 0.058 0.000 0.985 125 E CA 1.216 57.635 56.400 0.033 0.000 0.801 125 E CB -1.269 28.448 29.700 0.027 0.000 0.750 125 E HN 0.222 nan 8.360 nan 0.000 0.452 126 Y N 0.525 120.811 120.300 -0.023 0.000 2.145 126 Y HA -0.125 4.426 4.550 0.001 0.000 0.286 126 Y C 1.928 177.837 175.900 0.015 0.000 1.145 126 Y CA 1.887 59.977 58.100 -0.016 0.000 1.148 126 Y CB -0.197 38.243 38.460 -0.033 0.000 0.981 126 Y HN 0.061 nan 8.280 nan 0.000 0.507 127 L N 0.096 121.399 121.223 0.133 0.000 2.201 127 L HA -0.196 4.144 4.340 0.001 0.000 0.212 127 L C 2.640 179.502 176.870 -0.013 0.000 1.105 127 L CA 1.209 56.094 54.840 0.076 0.000 0.775 127 L CB -0.525 41.614 42.059 0.134 0.000 0.913 127 L HN 0.326 nan 8.230 nan 0.000 0.440 128 Q N 0.181 119.971 119.800 -0.017 0.000 2.119 128 Q HA -0.152 4.188 4.340 0.001 0.000 0.201 128 Q C 2.064 178.031 176.000 -0.056 0.000 0.972 128 Q CA 1.693 57.481 55.803 -0.025 0.000 0.847 128 Q CB 0.136 28.865 28.738 -0.014 0.000 0.903 128 Q HN 0.516 nan 8.270 nan 0.000 0.433 129 A N 0.133 122.888 122.820 -0.108 0.000 2.178 129 A HA -0.003 4.318 4.320 0.001 0.000 0.211 129 A C 1.848 179.316 177.584 -0.193 0.000 1.157 129 A CA 0.106 52.061 52.037 -0.137 0.000 0.780 129 A CB -0.179 18.738 19.000 -0.139 0.000 0.828 129 A HN 0.365 nan 8.150 nan 0.000 0.476 130 L N 0.727 121.798 121.223 -0.253 0.000 2.017 130 L HA -0.003 4.337 4.340 0.001 0.000 0.208 130 L C -0.832 175.983 176.870 -0.091 0.000 1.073 130 L CA 2.228 56.914 54.840 -0.258 0.000 0.745 130 L CB -1.088 40.808 42.059 -0.272 0.000 0.894 130 L HN 0.122 nan 8.230 nan 0.000 0.432 131 P HA -0.240 nan 4.420 nan 0.000 0.216 131 P C 1.419 178.771 177.300 0.086 0.000 1.157 131 P CA 1.741 64.943 63.100 0.169 0.000 0.880 131 P CB 0.022 31.826 31.700 0.172 0.000 0.791 132 E N -0.910 119.291 120.200 0.001 0.000 2.110 132 E HA -0.184 4.166 4.350 0.001 0.000 0.193 132 E C 1.993 178.508 176.600 -0.142 0.000 0.988 132 E CA 1.179 57.551 56.400 -0.046 0.000 0.804 132 E CB -0.999 28.667 29.700 -0.058 0.000 0.745 132 E HN 0.094 nan 8.360 nan 0.000 0.458 133 M N -0.210 119.284 119.600 -0.177 0.000 2.059 133 M HA -0.176 4.305 4.480 0.001 0.000 0.259 133 M C 2.020 178.154 176.300 -0.277 0.000 1.072 133 M CA 1.617 56.771 55.300 -0.242 0.000 1.117 133 M CB -0.218 32.276 32.600 -0.176 0.000 1.320 133 M HN 0.237 nan 8.290 nan 0.000 0.408 134 L N 0.144 121.212 121.223 -0.258 0.000 2.079 134 L HA -0.261 4.080 4.340 0.001 0.000 0.210 134 L C 2.587 179.037 176.870 -0.699 0.000 1.081 134 L CA 1.502 56.083 54.840 -0.432 0.000 0.752 134 L CB -0.807 40.841 42.059 -0.685 0.000 0.896 134 L HN 0.413 nan 8.230 nan 0.000 0.433 135 K N 0.161 120.195 120.400 -0.609 0.000 2.057 135 K HA -0.211 4.110 4.320 0.001 0.000 0.207 135 K C 2.132 178.655 176.600 -0.128 0.000 1.049 135 K CA 1.226 57.374 56.287 -0.231 0.000 0.931 135 K CB 0.037 32.595 32.500 0.097 0.000 0.714 135 K HN 0.068 nan 8.250 nan 0.000 0.440 136 L N 0.621 121.720 121.223 -0.207 0.000 2.012 136 L HA -0.190 4.151 4.340 0.001 0.000 0.210 136 L C 2.263 179.033 176.870 -0.166 0.000 1.073 136 L CA 1.724 56.428 54.840 -0.227 0.000 0.748 136 L CB -1.285 40.536 42.059 -0.396 0.000 0.891 136 L HN 0.223 nan 8.230 nan 0.000 0.431 137 Y N -0.899 119.336 120.300 -0.109 0.000 2.181 137 Y HA -0.202 4.349 4.550 0.001 0.000 0.288 137 Y C 3.003 178.971 175.900 0.113 0.000 1.146 137 Y CA 1.417 59.529 58.100 0.020 0.000 1.164 137 Y CB -1.109 37.334 38.460 -0.028 0.000 0.982 137 Y HN 0.168 nan 8.280 nan 0.000 0.515 138 S N -0.315 115.457 115.700 0.120 0.000 2.348 138 S HA -0.261 4.209 4.470 0.001 0.000 0.221 138 S C 1.999 176.659 174.600 0.100 0.000 1.033 138 S CA 1.684 59.943 58.200 0.098 0.000 1.010 138 S CB -0.316 62.956 63.200 0.119 0.000 0.891 138 S HN 0.556 nan 8.310 nan 0.000 0.442 139 Q N -0.772 119.085 119.800 0.096 0.000 2.112 139 Q HA -0.184 4.157 4.340 0.001 0.000 0.206 139 Q C 1.933 177.983 176.000 0.084 0.000 0.987 139 Q CA 2.029 57.878 55.803 0.076 0.000 0.858 139 Q CB -0.378 28.398 28.738 0.063 0.000 0.905 139 Q HN 0.694 nan 8.270 nan 0.000 0.420 140 F N 0.752 120.709 119.950 0.012 0.000 2.146 140 F HA -0.179 4.348 4.527 0.001 0.000 0.298 140 F C 1.940 177.738 175.800 -0.003 0.000 1.096 140 F CA 0.957 58.979 58.000 0.037 0.000 1.275 140 F CB -0.067 39.000 39.000 0.111 0.000 1.008 140 F HN 0.042 nan 8.300 nan 0.000 0.480 141 L N 0.145 121.388 121.223 0.034 0.000 2.072 141 L HA 0.188 4.529 4.340 0.001 0.000 0.205 141 L C 1.825 178.550 176.870 -0.241 0.000 1.079 141 L CA 1.548 56.208 54.840 -0.300 0.000 0.752 141 L CB -1.148 40.559 42.059 -0.587 0.000 0.906 141 L HN 0.426 nan 8.230 nan 0.000 0.436 142 G N -0.046 108.675 108.800 -0.132 0.000 2.622 142 G HA2 -0.451 3.509 3.960 0.001 0.000 0.307 142 G HA3 -0.451 3.509 3.960 0.001 0.000 0.307 142 G C 0.854 175.693 174.900 -0.103 0.000 1.226 142 G CA 0.680 45.721 45.100 -0.097 0.000 0.997 142 G HN 0.417 nan 8.290 nan 0.000 0.551 143 K N 1.173 121.513 120.400 -0.101 0.000 2.387 143 K HA 0.173 4.494 4.320 0.001 0.000 0.198 143 K C 0.975 177.506 176.600 -0.114 0.000 1.022 143 K CA 0.011 56.243 56.287 -0.091 0.000 1.128 143 K CB 0.426 32.886 32.500 -0.066 0.000 0.853 143 K HN 0.562 nan 8.250 nan 0.000 0.523 144 Q N 1.520 121.234 119.800 -0.144 0.000 2.373 144 Q HA 0.033 4.373 4.340 0.001 0.000 0.255 144 Q C -1.629 174.249 176.000 -0.204 0.000 0.980 144 Q CA -1.502 54.216 55.803 -0.142 0.000 0.882 144 Q CB 0.525 29.184 28.738 -0.132 0.000 1.249 144 Q HN -0.042 nan 8.270 nan 0.000 0.438 145 P HA -0.110 nan 4.420 nan 0.000 0.220 145 P C -0.740 176.070 177.300 -0.816 0.000 1.152 145 P CA 1.175 63.936 63.100 -0.565 0.000 0.812 145 P CB 0.311 31.669 31.700 -0.570 0.000 0.792 146 W N -2.794 118.555 121.300 0.083 0.000 2.975 146 W HA 0.423 5.083 4.660 0.001 0.000 0.342 146 W C 0.859 177.429 176.519 0.084 0.000 1.168 146 W CA -0.931 56.523 57.345 0.182 0.000 1.141 146 W CB 0.121 29.700 29.460 0.198 0.000 1.445 146 W HN -0.347 nan 8.180 nan 0.000 0.560 147 F N 0.771 120.975 119.950 0.424 0.000 2.333 147 F HA -0.105 4.422 4.527 0.001 0.000 0.300 147 F C 1.778 177.746 175.800 0.280 0.000 1.083 147 F CA 1.411 59.589 58.000 0.296 0.000 1.395 147 F CB -0.080 39.077 39.000 0.261 0.000 1.056 147 F HN 0.136 nan 8.300 nan 0.000 0.529 148 L N -1.754 119.698 121.223 0.382 0.000 2.554 148 L HA 0.354 4.695 4.340 0.001 0.000 0.225 148 L C 1.317 178.289 176.870 0.169 0.000 1.104 148 L CA 0.533 55.523 54.840 0.251 0.000 0.866 148 L CB -0.362 41.818 42.059 0.201 0.000 1.047 148 L HN 0.305 nan 8.230 nan 0.000 0.468 149 G N -0.361 108.552 108.800 0.189 0.000 2.286 149 G HA2 -0.185 3.776 3.960 0.001 0.000 0.118 149 G HA3 -0.185 3.776 3.960 0.001 0.000 0.118 149 G C -0.430 174.589 174.900 0.199 0.000 1.267 149 G CA -0.093 45.082 45.100 0.125 0.000 1.171 149 G HN -0.059 nan 8.290 nan 0.000 0.465 150 D N 1.707 122.210 120.400 0.171 0.000 2.350 150 D HA 0.041 4.681 4.640 0.001 0.000 0.216 150 D C 0.893 177.410 176.300 0.362 0.000 0.968 150 D CA 1.386 55.511 54.000 0.208 0.000 0.894 150 D CB 0.045 40.922 40.800 0.129 0.000 0.909 150 D HN 0.593 nan 8.370 nan 0.000 0.520 151 K N 0.518 121.114 120.400 0.328 0.000 2.345 151 K HA 0.433 4.754 4.320 0.001 0.000 0.255 151 K C -0.416 176.193 176.600 0.015 0.000 0.934 151 K CA -0.793 55.605 56.287 0.184 0.000 0.801 151 K CB 2.462 35.030 32.500 0.114 0.000 1.137 151 K HN -0.167 nan 8.250 nan 0.000 0.424 152 I N 3.362 123.664 120.570 -0.446 0.000 2.556 152 I HA 0.045 4.215 4.170 0.001 0.000 0.284 152 I C -0.327 175.666 176.117 -0.206 0.000 1.114 152 I CA 0.455 61.310 61.300 -0.741 0.000 1.418 152 I CB 0.811 37.957 38.000 -1.423 0.000 1.394 152 I HN 0.995 nan 8.210 nan 0.000 0.552 153 T N 3.022 117.546 114.554 -0.050 0.000 2.858 153 T HA 0.304 4.655 4.350 0.001 0.000 0.285 153 T C 0.702 175.500 174.700 0.163 0.000 1.052 153 T CA -0.576 61.566 62.100 0.071 0.000 1.009 153 T CB 1.011 69.905 68.868 0.044 0.000 1.241 153 T HN 0.535 nan 8.240 nan 0.000 0.542 154 F N -0.074 119.945 119.950 0.115 0.000 2.250 154 F HA 0.048 4.575 4.527 0.001 0.000 0.301 154 F C 1.959 177.879 175.800 0.199 0.000 1.077 154 F CA 0.681 58.740 58.000 0.097 0.000 1.348 154 F CB -1.062 37.906 39.000 -0.054 0.000 1.040 154 F HN 0.299 nan 8.300 nan 0.000 0.509 155 V N 1.487 120.996 119.914 -0.674 0.000 2.626 155 V HA -0.221 3.900 4.120 0.001 0.000 0.252 155 V C 1.853 177.825 176.094 -0.204 0.000 1.067 155 V CA 2.287 64.271 62.300 -0.528 0.000 1.081 155 V CB -0.645 30.845 31.823 -0.555 0.000 0.686 155 V HN 0.415 nan 8.190 nan 0.000 0.468 156 D N -0.538 119.892 120.400 0.051 0.000 2.219 156 D HA -0.134 4.506 4.640 0.001 0.000 0.205 156 D C 1.925 178.232 176.300 0.011 0.000 0.970 156 D CA 1.196 55.338 54.000 0.236 0.000 0.851 156 D CB -0.064 40.999 40.800 0.438 0.000 0.943 156 D HN 0.514 nan 8.370 nan 0.000 0.488 157 F N 1.086 121.010 119.950 -0.044 0.000 2.206 157 F HA -0.003 4.524 4.527 0.001 0.000 0.298 157 F C 2.407 178.106 175.800 -0.167 0.000 1.090 157 F CA 0.415 58.359 58.000 -0.094 0.000 1.323 157 F CB -0.362 38.653 39.000 0.025 0.000 1.028 157 F HN -0.103 nan 8.300 nan 0.000 0.492 158 I N -0.264 120.277 120.570 -0.049 0.000 2.202 158 I HA -0.277 3.893 4.170 0.001 0.000 0.242 158 I C 2.677 178.383 176.117 -0.685 0.000 1.091 158 I CA 1.172 62.314 61.300 -0.263 0.000 1.368 158 I CB -0.860 36.996 38.000 -0.240 0.000 1.058 158 I HN 0.080 nan 8.210 nan 0.000 0.410 159 A N 0.417 122.585 122.820 -1.088 0.000 1.908 159 A HA -0.305 4.016 4.320 0.001 0.000 0.218 159 A C 2.328 179.565 177.584 -0.579 0.000 1.181 159 A CA 1.879 52.974 52.037 -1.570 0.000 0.627 159 A CB -1.156 16.979 19.000 -1.443 0.000 0.818 159 A HN 0.543 nan 8.150 nan 0.000 0.445 160 Y N 1.039 121.133 120.300 -0.343 0.000 2.097 160 Y HA -0.270 4.280 4.550 0.001 0.000 0.282 160 Y C 2.119 177.891 175.900 -0.213 0.000 1.152 160 Y CA 2.304 60.223 58.100 -0.302 0.000 1.136 160 Y CB -0.629 37.192 38.460 -1.066 0.000 0.975 160 Y HN 0.452 nan 8.280 nan 0.000 0.498 161 D N -0.441 119.773 120.400 -0.311 0.000 2.092 161 D HA -0.189 4.452 4.640 0.001 0.000 0.193 161 D C 2.114 178.266 176.300 -0.245 0.000 0.994 161 D CA 2.126 56.010 54.000 -0.192 0.000 0.828 161 D CB -0.392 40.440 40.800 0.053 0.000 0.963 161 D HN 0.263 nan 8.370 nan 0.000 0.450 162 V N 0.327 120.092 119.914 -0.249 0.000 2.358 162 V HA -0.178 3.942 4.120 0.001 0.000 0.246 162 V C 2.694 178.717 176.094 -0.117 0.000 1.047 162 V CA 1.311 63.525 62.300 -0.143 0.000 1.035 162 V CB -0.518 31.265 31.823 -0.065 0.000 0.658 162 V HN 0.278 nan 8.190 nan 0.000 0.452 163 L N -0.289 120.826 121.223 -0.180 0.000 2.056 163 L HA -0.124 4.217 4.340 0.001 0.000 0.207 163 L C 2.693 179.515 176.870 -0.079 0.000 1.078 163 L CA 1.574 56.368 54.840 -0.078 0.000 0.749 163 L CB -0.613 41.433 42.059 -0.023 0.000 0.901 163 L HN 0.327 nan 8.230 nan 0.000 0.433 164 E N 1.253 121.308 120.200 -0.241 0.000 2.152 164 E HA -0.204 4.147 4.350 0.001 0.000 0.192 164 E C 2.234 178.768 176.600 -0.110 0.000 0.983 164 E CA 0.993 57.248 56.400 -0.242 0.000 0.818 164 E CB 0.144 29.449 29.700 -0.658 0.000 0.758 164 E HN 0.549 nan 8.360 nan 0.000 0.467 165 R N -0.154 120.276 120.500 -0.117 0.000 2.189 165 R HA 0.029 4.370 4.340 0.001 0.000 0.218 165 R C 1.591 177.935 176.300 0.074 0.000 1.074 165 R CA 1.390 57.475 56.100 -0.025 0.000 0.991 165 R CB -0.487 29.758 30.300 -0.092 0.000 0.883 165 R HN 0.036 nan 8.270 nan 0.000 0.457 166 N N 0.843 119.584 118.700 0.068 0.000 2.270 166 N HA -0.159 4.581 4.740 0.001 0.000 0.181 166 N C 1.793 177.417 175.510 0.189 0.000 1.016 166 N CA 1.041 54.180 53.050 0.149 0.000 0.870 166 N CB 0.017 38.587 38.487 0.139 0.000 0.979 166 N HN 0.356 nan 8.380 nan 0.000 0.431 167 Q N 0.433 120.313 119.800 0.134 0.000 2.119 167 Q HA -0.097 4.243 4.340 0.001 0.000 0.201 167 Q C 1.717 177.815 176.000 0.163 0.000 0.972 167 Q CA 1.064 56.950 55.803 0.139 0.000 0.847 167 Q CB 0.211 29.015 28.738 0.111 0.000 0.903 167 Q HN 0.193 nan 8.270 nan 0.000 0.433 168 V N 0.416 120.440 119.914 0.183 0.000 2.343 168 V HA -0.225 3.896 4.120 0.001 0.000 0.247 168 V C 1.956 178.272 176.094 0.370 0.000 1.051 168 V CA 1.731 64.184 62.300 0.254 0.000 1.036 168 V CB -0.714 31.274 31.823 0.274 0.000 0.654 168 V HN 0.400 nan 8.190 nan 0.000 0.451 169 F N 1.076 121.105 119.950 0.132 0.000 2.186 169 F HA -0.036 4.491 4.527 0.001 0.000 0.299 169 F C 1.340 177.149 175.800 0.015 0.000 1.090 169 F CA 1.723 59.665 58.000 -0.096 0.000 1.307 169 F CB 0.356 39.121 39.000 -0.391 0.000 1.019 169 F HN 0.224 nan 8.300 nan 0.000 0.489 170 E N -0.643 119.632 120.200 0.125 0.000 2.642 170 E HA 0.275 4.626 4.350 0.001 0.000 0.284 170 E C -2.268 174.395 176.600 0.105 0.000 1.039 170 E CA -2.537 53.896 56.400 0.056 0.000 0.777 170 E CB 0.958 30.721 29.700 0.105 0.000 1.473 170 E HN -0.093 nan 8.360 nan 0.000 0.388 171 P HA -0.183 nan 4.420 nan 0.000 0.217 171 P C 0.972 178.327 177.300 0.092 0.000 1.148 171 P CA 1.671 64.827 63.100 0.094 0.000 0.834 171 P CB 0.290 32.036 31.700 0.076 0.000 0.783 172 S N -1.443 114.305 115.700 0.080 0.000 2.562 172 S HA -0.082 4.389 4.470 0.001 0.000 0.221 172 S C 1.929 176.592 174.600 0.105 0.000 0.975 172 S CA 0.531 58.777 58.200 0.077 0.000 0.918 172 S CB -1.851 61.380 63.200 0.052 0.000 0.772 172 S HN 0.391 nan 8.310 nan 0.000 0.531 173 C N 0.558 119.939 119.300 0.135 0.000 2.422 173 C HA 0.226 4.686 4.460 0.001 0.000 0.286 173 C C 2.026 177.176 174.990 0.267 0.000 1.412 173 C CA -0.041 59.086 59.018 0.181 0.000 1.786 173 C CB -1.766 26.083 27.740 0.182 0.000 1.835 173 C HN 0.614 nan 8.230 nan 0.000 0.533 174 L N 0.560 121.926 121.223 0.238 0.000 2.585 174 L HA 0.127 4.467 4.340 0.001 0.000 0.226 174 L C 1.943 178.955 176.870 0.236 0.000 1.113 174 L CA 0.321 55.349 54.840 0.313 0.000 0.876 174 L CB -0.559 41.642 42.059 0.236 0.000 1.072 174 L HN 0.177 nan 8.230 nan 0.000 0.468 175 D N 1.826 122.299 120.400 0.122 0.000 2.133 175 D HA -0.223 4.418 4.640 0.001 0.000 0.192 175 D C 2.090 178.347 176.300 -0.070 0.000 1.001 175 D CA 1.779 55.797 54.000 0.030 0.000 0.844 175 D CB 0.061 40.866 40.800 0.009 0.000 0.944 175 D HN 0.305 nan 8.370 nan 0.000 0.447 176 A N -0.643 122.032 122.820 -0.241 0.000 2.235 176 A HA 0.044 4.365 4.320 0.001 0.000 0.208 176 A C 0.072 177.177 177.584 -0.798 0.000 1.172 176 A CA 0.132 51.829 52.037 -0.567 0.000 0.786 176 A CB -0.447 18.078 19.000 -0.791 0.000 0.804 176 A HN 0.105 nan 8.150 nan 0.000 0.479 177 F N -1.185 118.791 119.950 0.044 0.000 2.622 177 F HA 0.344 4.872 4.527 0.001 0.000 0.338 177 F C -2.097 173.736 175.800 0.054 0.000 1.334 177 F CA -2.301 55.730 58.000 0.051 0.000 1.179 177 F CB 1.213 40.256 39.000 0.072 0.000 1.471 177 F HN -0.019 nan 8.300 nan 0.000 0.576 178 P HA -0.188 nan 4.420 nan 0.000 0.216 178 P C 1.430 178.795 177.300 0.108 0.000 1.150 178 P CA 1.477 64.634 63.100 0.096 0.000 0.837 178 P CB 0.199 31.927 31.700 0.045 0.000 0.786 179 N N -0.190 118.578 118.700 0.114 0.000 2.331 179 N HA -0.107 4.633 4.740 0.001 0.000 0.180 179 N C 1.562 177.148 175.510 0.126 0.000 1.019 179 N CA 1.234 54.331 53.050 0.079 0.000 0.881 179 N CB -1.483 37.022 38.487 0.029 0.000 0.972 179 N HN 0.199 nan 8.380 nan 0.000 0.435 180 L N -0.051 121.280 121.223 0.180 0.000 2.072 180 L HA 0.042 4.383 4.340 0.001 0.000 0.205 180 L C 2.690 179.721 176.870 0.268 0.000 1.079 180 L CA 0.919 55.896 54.840 0.229 0.000 0.752 180 L CB -0.426 41.757 42.059 0.205 0.000 0.906 180 L HN 0.145 nan 8.230 nan 0.000 0.436 181 K N 0.295 120.825 120.400 0.216 0.000 2.032 181 K HA -0.217 4.104 4.320 0.001 0.000 0.209 181 K C 1.698 178.390 176.600 0.153 0.000 1.048 181 K CA 1.897 58.291 56.287 0.177 0.000 0.927 181 K CB -0.022 32.560 32.500 0.138 0.000 0.712 181 K HN 0.245 nan 8.250 nan 0.000 0.441 182 D N -0.105 120.369 120.400 0.123 0.000 2.144 182 D HA -0.168 4.472 4.640 0.001 0.000 0.199 182 D C 1.574 177.914 176.300 0.066 0.000 0.984 182 D CA 0.799 54.839 54.000 0.067 0.000 0.834 182 D CB -0.252 40.563 40.800 0.025 0.000 0.955 182 D HN 0.188 nan 8.370 nan 0.000 0.465 183 F N 1.037 120.984 119.950 -0.005 0.000 2.134 183 F HA -0.121 4.406 4.527 0.001 0.000 0.299 183 F C 2.094 177.978 175.800 0.140 0.000 1.097 183 F CA 0.969 58.969 58.000 0.000 0.000 1.264 183 F CB -0.196 38.833 39.000 0.049 0.000 1.001 183 F HN -0.156 nan 8.300 nan 0.000 0.479 184 I N -0.458 120.255 120.570 0.238 0.000 2.179 184 I HA -0.316 3.855 4.170 0.001 0.000 0.242 184 I C 2.559 178.761 176.117 0.143 0.000 1.088 184 I CA 1.541 62.992 61.300 0.251 0.000 1.357 184 I CB -0.633 37.560 38.000 0.321 0.000 1.051 184 I HN 0.068 nan 8.210 nan 0.000 0.409 185 S N 0.046 115.796 115.700 0.084 0.000 2.353 185 S HA -0.252 4.218 4.470 0.001 0.000 0.222 185 S C 2.113 176.697 174.600 -0.026 0.000 1.035 185 S CA 1.530 59.752 58.200 0.037 0.000 1.025 185 S CB -0.360 62.854 63.200 0.023 0.000 0.902 185 S HN 0.350 nan 8.310 nan 0.000 0.440 186 R N -0.100 120.342 120.500 -0.096 0.000 2.083 186 R HA -0.141 4.200 4.340 0.001 0.000 0.237 186 R C 2.156 178.404 176.300 -0.086 0.000 1.137 186 R CA 1.732 57.736 56.100 -0.159 0.000 0.951 186 R CB -0.524 29.557 30.300 -0.365 0.000 0.851 186 R HN 0.435 nan 8.270 nan 0.000 0.434 187 F N 1.710 121.481 119.950 -0.299 0.000 2.095 187 F HA -0.176 4.351 4.527 0.001 0.000 0.298 187 F C 1.881 177.484 175.800 -0.328 0.000 1.104 187 F CA 1.917 59.730 58.000 -0.312 0.000 1.232 187 F CB -0.030 38.599 39.000 -0.619 0.000 0.987 187 F HN 0.120 nan 8.300 nan 0.000 0.475 188 E N -0.599 119.551 120.200 -0.083 0.000 2.347 188 E HA -0.075 4.275 4.350 0.001 0.000 0.196 188 E C 2.153 178.667 176.600 -0.143 0.000 1.008 188 E CA 0.600 56.930 56.400 -0.117 0.000 0.852 188 E CB -0.357 29.364 29.700 0.034 0.000 0.783 188 E HN 0.562 nan 8.360 nan 0.000 0.505 189 G N 0.543 109.270 108.800 -0.122 0.000 2.939 189 G HA2 0.052 4.013 3.960 0.001 0.000 0.210 189 G HA3 0.052 4.013 3.960 0.001 0.000 0.210 189 G C 0.575 175.417 174.900 -0.096 0.000 1.160 189 G CA -0.339 44.709 45.100 -0.088 0.000 0.770 189 G HN 0.015 nan 8.290 nan 0.000 0.543 190 L N 0.990 122.118 121.223 -0.158 0.000 2.525 190 L HA 0.036 4.377 4.340 0.001 0.000 0.278 190 L C 1.801 178.612 176.870 -0.098 0.000 1.218 190 L CA -0.141 54.627 54.840 -0.120 0.000 0.878 190 L CB 0.763 42.687 42.059 -0.225 0.000 1.127 190 L HN 0.275 nan 8.230 nan 0.000 0.492 191 E N 2.767 122.935 120.200 -0.054 0.000 2.065 191 E HA -0.272 4.078 4.350 0.001 0.000 0.201 191 E C 1.687 178.249 176.600 -0.062 0.000 1.016 191 E CA 2.087 58.453 56.400 -0.057 0.000 0.818 191 E CB 0.180 29.848 29.700 -0.054 0.000 0.749 191 E HN 0.564 nan 8.360 nan 0.000 0.453 192 K N -0.161 120.198 120.400 -0.067 0.000 2.103 192 K HA -0.076 4.245 4.320 0.001 0.000 0.204 192 K C 2.159 178.752 176.600 -0.011 0.000 1.052 192 K CA 0.861 57.117 56.287 -0.052 0.000 0.945 192 K CB 0.012 32.447 32.500 -0.108 0.000 0.722 192 K HN 0.193 nan 8.250 nan 0.000 0.443 193 I N 1.615 122.153 120.570 -0.054 0.000 2.208 193 I HA -0.272 3.898 4.170 0.001 0.000 0.245 193 I C 2.641 178.706 176.117 -0.087 0.000 1.097 193 I CA 1.672 62.914 61.300 -0.096 0.000 1.363 193 I CB -1.568 36.184 38.000 -0.415 0.000 1.051 193 I HN 0.199 nan 8.210 nan 0.000 0.413 194 S N 1.665 117.294 115.700 -0.118 0.000 2.356 194 S HA -0.128 4.342 4.470 0.001 0.000 0.223 194 S C 2.340 176.880 174.600 -0.100 0.000 1.032 194 S CA 1.190 59.317 58.200 -0.121 0.000 1.005 194 S CB -0.737 62.405 63.200 -0.096 0.000 0.867 194 S HN 0.383 nan 8.310 nan 0.000 0.449 195 A N 1.286 124.076 122.820 -0.050 0.000 1.884 195 A HA -0.144 4.177 4.320 0.001 0.000 0.219 195 A C 2.150 179.737 177.584 0.005 0.000 1.197 195 A CA 1.998 54.023 52.037 -0.021 0.000 0.637 195 A CB -1.653 17.346 19.000 -0.001 0.000 0.827 195 A HN 0.763 nan 8.150 nan 0.000 0.450 196 Y N 0.170 120.419 120.300 -0.085 0.000 2.165 196 Y HA -0.212 4.338 4.550 0.001 0.000 0.286 196 Y C 2.275 178.087 175.900 -0.147 0.000 1.155 196 Y CA 2.134 60.203 58.100 -0.052 0.000 1.164 196 Y CB -0.390 38.070 38.460 -0.000 0.000 0.978 196 Y HN 0.305 nan 8.280 nan 0.000 0.513 197 M N -0.327 118.985 119.600 -0.479 0.000 2.460 197 M HA -0.158 4.322 4.480 0.001 0.000 0.263 197 M C 1.605 177.559 176.300 -0.576 0.000 1.071 197 M CA 1.450 56.125 55.300 -1.042 0.000 1.096 197 M CB -0.087 31.965 32.600 -0.913 0.000 1.408 197 M HN 0.178 nan 8.290 nan 0.000 0.463 198 K N -0.281 119.954 120.400 -0.276 0.000 2.354 198 K HA 0.086 4.407 4.320 0.001 0.000 0.194 198 K C 1.021 177.579 176.600 -0.071 0.000 1.045 198 K CA 0.147 56.357 56.287 -0.129 0.000 1.026 198 K CB 0.462 32.912 32.500 -0.083 0.000 0.866 198 K HN 0.312 nan 8.250 nan 0.000 0.530 199 S N 0.391 116.042 115.700 -0.081 0.000 2.641 199 S HA 0.035 4.505 4.470 0.001 0.000 0.261 199 S C 1.250 175.850 174.600 -0.000 0.000 1.257 199 S CA -0.188 57.999 58.200 -0.021 0.000 0.983 199 S CB 1.376 64.588 63.200 0.021 0.000 0.990 199 S HN 0.158 nan 8.310 nan 0.000 0.572 200 S N -0.133 115.584 115.700 0.029 0.000 2.528 200 S HA 0.083 4.554 4.470 0.001 0.000 0.219 200 S C 1.500 176.138 174.600 0.064 0.000 0.985 200 S CA -0.319 57.907 58.200 0.044 0.000 0.914 200 S CB -0.426 62.795 63.200 0.035 0.000 0.776 200 S HN 0.719 nan 8.310 nan 0.000 0.526 201 R N -0.109 120.444 120.500 0.088 0.000 2.235 201 R HA 0.196 4.537 4.340 0.001 0.000 0.213 201 R C 0.102 176.492 176.300 0.149 0.000 1.059 201 R CA 0.225 56.431 56.100 0.176 0.000 0.997 201 R CB -0.286 30.223 30.300 0.349 0.000 0.884 201 R HN 0.448 nan 8.270 nan 0.000 0.462 202 F N 1.430 121.200 119.950 -0.300 0.000 2.529 202 F HA 0.109 4.637 4.527 0.001 0.000 0.365 202 F C 0.021 175.784 175.800 -0.062 0.000 1.102 202 F CA -0.564 57.197 58.000 -0.399 0.000 1.271 202 F CB 0.561 39.279 39.000 -0.471 0.000 1.120 202 F HN -0.177 nan 8.300 nan 0.000 0.579 203 L N 9.891 130.826 121.223 -0.480 0.000 2.470 203 L HA 0.432 4.773 4.340 0.001 0.000 0.256 203 L C -2.095 174.479 176.870 -0.494 0.000 1.357 203 L CA -1.128 53.503 54.840 -0.348 0.000 0.902 203 L CB 1.043 43.072 42.059 -0.052 0.000 1.121 203 L HN 0.398 nan 8.230 nan 0.000 0.507 204 P HA 0.059 nan 4.420 nan 0.000 0.231 204 P C -0.125 176.971 177.300 -0.339 0.000 1.168 204 P CA 0.578 63.340 63.100 -0.563 0.000 0.779 204 P CB 0.447 31.870 31.700 -0.462 0.000 0.844 205 R N -0.196 120.148 120.500 -0.260 0.000 2.795 205 R HA 0.524 4.865 4.340 0.001 0.000 0.275 205 R C -2.820 173.393 176.300 -0.146 0.000 0.981 205 R CA -2.414 53.568 56.100 -0.197 0.000 0.917 205 R CB 0.426 30.630 30.300 -0.161 0.000 1.202 205 R HN -0.069 nan 8.270 nan 0.000 0.469 206 P HA 0.133 nan 4.420 nan 0.000 0.274 206 P C 0.860 178.043 177.300 -0.196 0.000 1.231 206 P CA -0.472 62.523 63.100 -0.174 0.000 0.790 206 P CB 0.766 32.383 31.700 -0.138 0.000 0.951 207 V N 0.472 120.210 119.914 -0.294 0.000 2.323 207 V HA -0.109 4.012 4.120 0.001 0.000 0.244 207 V C 0.880 176.712 176.094 -0.436 0.000 1.041 207 V CA 1.782 63.815 62.300 -0.445 0.000 1.025 207 V CB -0.804 30.667 31.823 -0.586 0.000 0.656 207 V HN 0.387 nan 8.190 nan 0.000 0.451 208 F N -0.426 119.492 119.950 -0.054 0.000 2.697 208 F HA 0.537 5.065 4.527 0.001 0.000 0.386 208 F C 0.923 176.670 175.800 -0.088 0.000 1.154 208 F CA -0.805 57.182 58.000 -0.022 0.000 1.108 208 F CB 0.451 39.359 39.000 -0.152 0.000 1.429 208 F HN -0.055 nan 8.300 nan 0.000 0.509 209 T N -2.163 112.494 114.554 0.173 0.000 2.788 209 T HA 0.256 4.606 4.350 0.001 0.000 0.280 209 T C 0.852 175.459 174.700 -0.155 0.000 0.984 209 T CA -0.576 61.472 62.100 -0.087 0.000 0.972 209 T CB 0.807 69.519 68.868 -0.259 0.000 1.039 209 T HN 0.521 nan 8.240 nan 0.000 0.530 210 K N 0.003 120.290 120.400 -0.189 0.000 2.360 210 K HA -0.006 4.314 4.320 0.001 0.000 0.201 210 K C 2.129 178.586 176.600 -0.238 0.000 1.046 210 K CA 1.364 57.578 56.287 -0.120 0.000 0.940 210 K CB -0.360 32.171 32.500 0.053 0.000 0.748 210 K HN 0.587 nan 8.250 nan 0.000 0.465 211 M N 0.314 119.638 119.600 -0.460 0.000 2.394 211 M HA -0.027 4.453 4.480 0.001 0.000 0.264 211 M C 0.620 176.760 176.300 -0.267 0.000 1.073 211 M CA 0.234 55.230 55.300 -0.507 0.000 1.111 211 M CB 0.052 32.409 32.600 -0.405 0.000 1.401 211 M HN 0.029 nan 8.290 nan 0.000 0.448 212 A N 0.244 122.775 122.820 -0.480 0.000 2.425 212 A HA 0.258 4.578 4.320 0.001 0.000 0.249 212 A C 1.255 178.609 177.584 -0.384 0.000 1.084 212 A CA -0.447 51.132 52.037 -0.764 0.000 0.781 212 A CB 0.430 18.800 19.000 -1.050 0.000 1.019 212 A HN 0.101 nan 8.150 nan 0.000 0.490 213 V N 1.342 121.055 119.914 -0.335 0.000 2.270 213 V HA -0.143 3.977 4.120 0.001 0.000 0.245 213 V C 0.959 176.863 176.094 -0.317 0.000 1.043 213 V CA 1.541 63.689 62.300 -0.253 0.000 1.014 213 V CB -0.750 30.957 31.823 -0.194 0.000 0.645 213 V HN 0.858 nan 8.190 nan 0.000 0.447 214 W N -0.144 120.755 121.300 -0.667 0.000 2.390 214 W HA 0.545 5.205 4.660 0.001 0.000 0.312 214 W C 0.873 177.266 176.519 -0.209 0.000 1.123 214 W CA 0.312 57.350 57.345 -0.511 0.000 1.202 214 W CB 1.072 30.084 29.460 -0.746 0.000 1.251 214 W HN 0.370 nan 8.180 nan 0.000 0.511 215 G N 4.193 112.487 108.800 -0.845 0.000 2.130 215 G HA2 -0.345 3.615 3.960 0.001 0.000 0.216 215 G HA3 -0.345 3.615 3.960 0.001 0.000 0.216 215 G C 0.456 175.154 174.900 -0.337 0.000 0.999 215 G CA 0.293 44.965 45.100 -0.713 0.000 0.686 215 G HN 0.668 nan 8.290 nan 0.000 0.515 216 N N -0.168 118.343 118.700 -0.315 0.000 2.353 216 N HA 0.131 4.872 4.740 0.001 0.000 0.185 216 N C 0.804 176.202 175.510 -0.187 0.000 1.098 216 N CA 0.541 53.467 53.050 -0.207 0.000 0.872 216 N CB 0.431 38.810 38.487 -0.180 0.000 0.970 216 N HN 0.575 nan 8.380 nan 0.000 0.467 217 K N 0.000 120.247 120.400 -0.256 0.000 2.780 217 K HA 0.000 4.321 4.320 0.001 0.000 0.191 217 K CA 0.000 56.157 56.287 -0.218 0.000 0.838 217 K CB 0.000 32.369 32.500 -0.219 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543