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 2i5b_1_D DATA FIRST_RESID 2 DATA SEQUENCE SMHKALTIAG SDSSGGAGIQ ADLKTFQEKN VYGMTALTVI VAMDPNNSWN DATA SEQUENCE HQVFPIDTDT IRAQLATITD GIGVDAMKTG MLPTVDIIEL AAKTIKEKQL DATA SEQUENCE KNVVIDPVMV CKGANEVLYP EHAQALREQL APLATVITPN LFEASQLSGM DATA SEQUENCE DELKTVDDMI EAAKKIHALG AQYVVITGGG KLKHEKAVDV LYDGETAEVL DATA SEQUENCE ESEMIDTPYT HGAGCTFSAA VTAELAKGAE VKEAIYAAKE FITAAIKESF DATA SEQUENCE PLNQYVGPTK HSALRLN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.498 174.600 -0.170 0.000 1.055 2 S CA 0.000 58.107 58.200 -0.155 0.000 1.107 2 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 3 M N 2.301 121.781 119.600 -0.199 0.000 2.501 3 M HA 0.485 4.966 4.480 0.000 0.000 0.293 3 M C -0.792 175.379 176.300 -0.216 0.000 1.192 3 M CA -0.368 54.830 55.300 -0.170 0.000 0.886 3 M CB 1.910 34.474 32.600 -0.060 0.000 1.710 3 M HN 0.380 nan 8.290 nan 0.000 0.457 4 H N 1.840 120.890 119.070 -0.033 0.000 2.707 4 H HA 0.291 4.847 4.556 0.000 0.000 0.359 4 H C -0.778 174.523 175.328 -0.046 0.000 1.113 4 H CA 0.382 56.399 56.048 -0.051 0.000 1.422 4 H CB 0.702 30.425 29.762 -0.066 0.000 1.443 4 H HN 0.360 nan 8.280 nan 0.000 0.591 5 K N 1.102 121.540 120.400 0.063 0.000 2.345 5 K HA 0.663 4.983 4.320 0.000 0.000 0.255 5 K C -0.867 175.666 176.600 -0.113 0.000 0.934 5 K CA -0.767 55.530 56.287 0.017 0.000 0.801 5 K CB 2.464 34.995 32.500 0.052 0.000 1.137 5 K HN 0.616 nan 8.250 nan 0.000 0.424 6 A N 2.490 125.151 122.820 -0.265 0.000 2.374 6 A HA 0.655 4.976 4.320 0.000 0.000 0.317 6 A C -1.563 175.887 177.584 -0.223 0.000 1.094 6 A CA -0.755 51.036 52.037 -0.409 0.000 0.765 6 A CB 1.025 19.402 19.000 -1.038 0.000 1.268 6 A HN 0.623 nan 8.150 nan 0.000 0.438 7 L N 1.402 122.575 121.223 -0.083 0.000 2.317 7 L HA 0.789 5.129 4.340 0.000 0.000 0.281 7 L C -0.001 176.947 176.870 0.131 0.000 1.024 7 L CA 0.220 55.080 54.840 0.033 0.000 0.810 7 L CB 1.956 44.029 42.059 0.022 0.000 1.240 7 L HN 0.644 nan 8.230 nan 0.000 0.427 8 T N 6.112 120.773 114.554 0.179 0.000 2.786 8 T HA 0.563 4.913 4.350 0.000 0.000 0.283 8 T C -0.355 174.389 174.700 0.073 0.000 0.992 8 T CA -0.402 61.787 62.100 0.148 0.000 0.954 8 T CB 0.098 69.049 68.868 0.137 0.000 0.934 8 T HN 0.528 nan 8.240 nan 0.000 0.440 9 I N 5.222 125.825 120.570 0.055 0.000 2.282 9 I HA 0.630 4.800 4.170 0.000 0.000 0.290 9 I C 0.489 176.628 176.117 0.035 0.000 1.090 9 I CA -0.260 61.064 61.300 0.040 0.000 1.231 9 I CB 0.172 38.193 38.000 0.035 0.000 1.434 9 I HN 0.792 nan 8.210 nan 0.000 0.487 10 A N 4.443 127.280 122.820 0.029 0.000 2.594 10 A HA 0.917 5.237 4.320 0.000 0.000 0.307 10 A C -0.659 176.937 177.584 0.020 0.000 1.203 10 A CA -0.468 51.584 52.037 0.024 0.000 0.644 10 A CB 0.820 19.825 19.000 0.009 0.000 1.349 10 A HN 0.540 nan 8.150 nan 0.000 0.510 11 G N -0.467 108.343 108.800 0.016 0.000 2.473 11 G HA2 0.549 4.509 3.960 0.000 0.000 0.321 11 G HA3 0.549 4.509 3.960 0.000 0.000 0.321 11 G C -0.365 174.537 174.900 0.004 0.000 1.200 11 G CA 0.270 45.380 45.100 0.017 0.000 0.963 11 G HN 1.128 nan 8.290 nan 0.000 0.483 12 S N -0.417 115.285 115.700 0.004 0.000 2.545 12 S HA 0.327 4.798 4.470 0.000 0.000 0.275 12 S C -0.659 173.938 174.600 -0.006 0.000 1.299 12 S CA -0.463 57.734 58.200 -0.005 0.000 1.048 12 S CB 1.023 64.217 63.200 -0.009 0.000 0.938 12 S HN 0.589 nan 8.310 nan 0.000 0.496 13 D N 3.093 123.493 120.400 0.001 0.000 2.414 13 D HA 0.370 5.010 4.640 0.000 0.000 0.232 13 D C 0.676 176.987 176.300 0.018 0.000 1.070 13 D CA -0.436 53.573 54.000 0.014 0.000 0.839 13 D CB 1.245 42.087 40.800 0.069 0.000 1.079 13 D HN 0.354 nan 8.370 nan 0.000 0.521 14 S N 1.692 117.377 115.700 -0.025 0.000 2.442 14 S HA -0.145 4.325 4.470 0.000 0.000 0.236 14 S C 1.795 176.416 174.600 0.034 0.000 1.007 14 S CA 1.239 59.425 58.200 -0.023 0.000 0.965 14 S CB -0.086 63.066 63.200 -0.080 0.000 0.773 14 S HN 0.678 nan 8.310 nan 0.000 0.504 15 S N 0.185 115.935 115.700 0.084 0.000 2.501 15 S HA 0.330 4.800 4.470 0.000 0.000 0.220 15 S C 1.552 176.263 174.600 0.184 0.000 0.997 15 S CA 0.750 59.063 58.200 0.189 0.000 0.919 15 S CB -0.010 63.367 63.200 0.295 0.000 0.778 15 S HN 0.723 nan 8.310 nan 0.000 0.523 16 G N -0.035 108.859 108.800 0.157 0.000 2.159 16 G HA2 -0.127 3.833 3.960 0.000 0.000 0.227 16 G HA3 -0.127 3.833 3.960 0.000 0.000 0.227 16 G C 0.720 175.709 174.900 0.148 0.000 0.986 16 G CA 0.036 45.210 45.100 0.123 0.000 0.651 16 G HN 1.053 nan 8.290 nan 0.000 0.523 17 G N -0.680 108.249 108.800 0.216 0.000 2.850 17 G HA2 0.719 4.679 3.960 0.000 0.000 0.211 17 G HA3 0.719 4.679 3.960 0.000 0.000 0.211 17 G C 0.668 175.597 174.900 0.048 0.000 1.124 17 G CA 1.704 46.932 45.100 0.214 0.000 0.769 17 G HN 1.571 nan 8.290 nan 0.000 0.535 18 A N -0.961 121.837 122.820 -0.037 0.000 2.464 18 A HA 0.867 5.187 4.320 0.000 0.000 0.268 18 A C 1.179 178.737 177.584 -0.043 0.000 1.244 18 A CA 0.364 52.328 52.037 -0.121 0.000 0.871 18 A CB 0.116 18.950 19.000 -0.277 0.000 1.400 18 A HN 1.687 nan 8.150 nan 0.000 0.455 19 G N -0.712 108.060 108.800 -0.046 0.000 2.582 19 G HA2 -0.169 3.791 3.960 0.000 0.000 0.300 19 G HA3 -0.169 3.791 3.960 0.000 0.000 0.300 19 G C 0.780 175.637 174.900 -0.072 0.000 1.300 19 G CA 0.596 45.672 45.100 -0.039 0.000 0.959 19 G HN 1.204 nan 8.290 nan 0.000 0.548 20 I N 0.639 121.173 120.570 -0.059 0.000 2.229 20 I HA -0.239 3.932 4.170 0.000 0.000 0.250 20 I C 2.884 178.935 176.117 -0.110 0.000 1.096 20 I CA 2.768 64.022 61.300 -0.077 0.000 1.358 20 I CB -0.708 37.269 38.000 -0.040 0.000 1.047 20 I HN 0.596 nan 8.210 nan 0.000 0.422 21 Q N -0.373 119.377 119.800 -0.084 0.000 2.049 21 Q HA 0.028 4.368 4.340 0.000 0.000 0.198 21 Q C 2.394 178.288 176.000 -0.176 0.000 0.971 21 Q CA 1.782 57.528 55.803 -0.094 0.000 0.833 21 Q CB -0.694 28.025 28.738 -0.032 0.000 0.896 21 Q HN 0.547 nan 8.270 nan 0.000 0.434 22 A N 1.248 123.983 122.820 -0.142 0.000 1.865 22 A HA -0.253 4.067 4.320 0.000 0.000 0.217 22 A C 1.675 179.068 177.584 -0.317 0.000 1.191 22 A CA 1.925 53.859 52.037 -0.170 0.000 0.623 22 A CB -0.782 18.228 19.000 0.016 0.000 0.826 22 A HN 0.293 nan 8.150 nan 0.000 0.444 23 D N 0.140 120.326 120.400 -0.357 0.000 2.092 23 D HA -0.154 4.486 4.640 0.000 0.000 0.193 23 D C 2.007 177.783 176.300 -0.873 0.000 0.994 23 D CA 1.362 54.937 54.000 -0.707 0.000 0.828 23 D CB -0.511 39.942 40.800 -0.578 0.000 0.963 23 D HN 0.451 nan 8.370 nan 0.000 0.450 24 L N 0.534 121.504 121.223 -0.422 0.000 2.017 24 L HA -0.181 4.160 4.340 0.000 0.000 0.208 24 L C 2.449 179.223 176.870 -0.162 0.000 1.073 24 L CA 1.276 56.003 54.840 -0.188 0.000 0.745 24 L CB -0.292 41.706 42.059 -0.100 0.000 0.894 24 L HN -0.009 nan 8.230 nan 0.000 0.432 25 K N -0.611 119.639 120.400 -0.250 0.000 2.032 25 K HA -0.146 4.174 4.320 0.000 0.000 0.209 25 K C 2.067 178.575 176.600 -0.155 0.000 1.048 25 K CA 1.936 58.076 56.287 -0.245 0.000 0.927 25 K CB -0.398 31.807 32.500 -0.492 0.000 0.712 25 K HN 0.284 nan 8.250 nan 0.000 0.441 26 T N 1.151 115.566 114.554 -0.232 0.000 2.674 26 T HA -0.111 4.239 4.350 0.000 0.000 0.265 26 T C 1.660 176.331 174.700 -0.049 0.000 1.039 26 T CA 1.315 63.340 62.100 -0.126 0.000 1.150 26 T CB -0.477 68.249 68.868 -0.237 0.000 0.864 26 T HN 0.171 nan 8.240 nan 0.000 0.427 27 F N 1.132 121.002 119.950 -0.133 0.000 2.091 27 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 27 F C 2.995 178.756 175.800 -0.066 0.000 1.103 27 F CA 0.920 58.854 58.000 -0.110 0.000 1.228 27 F CB -0.264 38.676 39.000 -0.100 0.000 0.984 27 F HN 0.147 nan 8.300 nan 0.000 0.477 28 Q N 0.797 120.687 119.800 0.150 0.000 2.046 28 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 28 Q C 1.917 177.980 176.000 0.105 0.000 0.975 28 Q CA 1.415 57.276 55.803 0.097 0.000 0.836 28 Q CB -0.350 28.423 28.738 0.058 0.000 0.896 28 Q HN 0.176 nan 8.270 nan 0.000 0.428 29 E N 0.461 120.738 120.200 0.129 0.000 2.147 29 E HA -0.189 4.161 4.350 0.000 0.000 0.199 29 E C 0.941 177.635 176.600 0.157 0.000 1.005 29 E CA 1.246 57.761 56.400 0.191 0.000 0.810 29 E CB -0.014 29.911 29.700 0.374 0.000 0.736 29 E HN 0.381 nan 8.360 nan 0.000 0.460 30 K N 0.484 120.938 120.400 0.091 0.000 2.437 30 K HA 0.046 4.366 4.320 0.000 0.000 0.205 30 K C 0.113 176.750 176.600 0.061 0.000 1.026 30 K CA -0.194 56.126 56.287 0.056 0.000 1.153 30 K CB 0.137 32.616 32.500 -0.035 0.000 0.863 30 K HN -0.061 nan 8.250 nan 0.000 0.502 31 N N 1.063 119.810 118.700 0.079 0.000 2.740 31 N HA -0.160 4.580 4.740 0.000 0.000 0.248 31 N C -1.442 174.113 175.510 0.076 0.000 1.062 31 N CA 0.405 53.502 53.050 0.079 0.000 0.704 31 N CB -1.191 37.341 38.487 0.075 0.000 0.968 31 N HN -0.055 nan 8.380 nan 0.000 0.547 32 V N 1.839 121.786 119.914 0.055 0.000 2.513 32 V HA 0.279 4.400 4.120 0.000 0.000 0.299 32 V C 0.074 176.181 176.094 0.022 0.000 1.035 32 V CA -0.906 61.398 62.300 0.006 0.000 0.889 32 V CB 1.373 33.105 31.823 -0.153 0.000 0.988 32 V HN 0.235 nan 8.190 nan 0.000 0.440 33 Y N 3.624 123.878 120.300 -0.076 0.000 2.637 33 Y HA 0.508 5.058 4.550 0.000 0.000 0.350 33 Y C 0.815 176.667 175.900 -0.081 0.000 1.069 33 Y CA -0.037 58.033 58.100 -0.051 0.000 1.397 33 Y CB 0.435 38.867 38.460 -0.047 0.000 1.163 33 Y HN 0.720 nan 8.280 nan 0.000 0.527 34 G N 6.965 115.557 108.800 -0.346 0.000 2.377 34 G HA2 0.532 4.492 3.960 0.000 0.000 0.299 34 G HA3 0.532 4.492 3.960 0.000 0.000 0.299 34 G C -1.030 173.727 174.900 -0.239 0.000 1.150 34 G CA -0.867 44.151 45.100 -0.135 0.000 0.847 34 G HN 0.646 nan 8.290 nan 0.000 0.501 35 M N 1.268 120.835 119.600 -0.054 0.000 2.457 35 M HA 0.409 4.889 4.480 0.000 0.000 0.300 35 M C -0.294 176.031 176.300 0.042 0.000 1.141 35 M CA -0.733 54.552 55.300 -0.026 0.000 0.901 35 M CB 3.051 35.662 32.600 0.017 0.000 1.687 35 M HN 0.590 nan 8.290 nan 0.000 0.449 36 T N -0.357 114.211 114.554 0.023 0.000 2.824 36 T HA 0.835 5.185 4.350 0.000 0.000 0.282 36 T C -0.605 174.110 174.700 0.025 0.000 0.993 36 T CA -0.882 61.236 62.100 0.031 0.000 0.967 36 T CB 1.653 70.527 68.868 0.010 0.000 0.960 36 T HN 0.722 nan 8.240 nan 0.000 0.441 37 A N 4.527 127.365 122.820 0.030 0.000 2.280 37 A HA 0.627 4.947 4.320 0.000 0.000 0.320 37 A C 0.104 177.702 177.584 0.023 0.000 1.366 37 A CA -0.835 51.217 52.037 0.025 0.000 0.938 37 A CB -0.097 18.920 19.000 0.028 0.000 1.157 37 A HN 0.943 nan 8.150 nan 0.000 0.536 38 L N 3.251 124.485 121.223 0.019 0.000 2.369 38 L HA 0.187 4.527 4.340 0.000 0.000 0.279 38 L C 1.694 178.579 176.870 0.025 0.000 1.108 38 L CA 0.021 54.872 54.840 0.017 0.000 0.852 38 L CB 0.942 43.007 42.059 0.010 0.000 1.169 38 L HN 0.942 nan 8.230 nan 0.000 0.452 39 T N -0.571 114.001 114.554 0.030 0.000 3.037 39 T HA 0.213 4.563 4.350 0.000 0.000 0.252 39 T C 0.399 175.126 174.700 0.045 0.000 1.073 39 T CA 0.080 62.204 62.100 0.039 0.000 1.091 39 T CB 0.233 69.128 68.868 0.045 0.000 0.935 39 T HN 0.322 nan 8.240 nan 0.000 0.488 40 V N -0.962 118.979 119.914 0.044 0.000 3.147 40 V HA 0.576 4.696 4.120 0.000 0.000 0.299 40 V C -1.296 174.833 176.094 0.058 0.000 1.302 40 V CA -1.620 60.715 62.300 0.059 0.000 1.015 40 V CB 1.898 33.753 31.823 0.053 0.000 1.086 40 V HN 0.233 nan 8.190 nan 0.000 0.437 41 I N 2.253 122.881 120.570 0.098 0.000 2.336 41 I HA 0.585 4.755 4.170 0.000 0.000 0.292 41 I C -0.634 175.584 176.117 0.169 0.000 0.991 41 I CA -0.867 60.489 61.300 0.093 0.000 1.227 41 I CB 1.878 39.898 38.000 0.033 0.000 1.366 41 I HN 0.428 nan 8.210 nan 0.000 0.466 42 V N 6.121 126.073 119.914 0.063 0.000 2.384 42 V HA 0.681 4.801 4.120 0.000 0.000 0.287 42 V C 0.330 176.390 176.094 -0.058 0.000 1.020 42 V CA -0.408 61.889 62.300 -0.004 0.000 0.850 42 V CB 1.381 33.129 31.823 -0.125 0.000 0.987 42 V HN 0.851 nan 8.190 nan 0.000 0.436 43 A N 5.649 128.457 122.820 -0.019 0.000 2.288 43 A HA 1.029 5.350 4.320 0.000 0.000 0.328 43 A C -0.759 176.618 177.584 -0.343 0.000 1.123 43 A CA -0.786 51.170 52.037 -0.135 0.000 0.861 43 A CB 1.402 20.405 19.000 0.007 0.000 1.272 43 A HN 0.718 nan 8.150 nan 0.000 0.490 44 M N 1.381 120.642 119.600 -0.566 0.000 2.190 44 M HA 0.283 4.763 4.480 0.000 0.000 0.312 44 M C -0.802 175.053 176.300 -0.741 0.000 0.990 44 M CA -0.371 54.395 55.300 -0.891 0.000 0.927 44 M CB 1.672 33.132 32.600 -1.900 0.000 1.571 44 M HN 0.617 nan 8.290 nan 0.000 0.427 45 D N 5.628 125.792 120.400 -0.394 0.000 2.349 45 D HA 0.121 4.761 4.640 0.000 0.000 0.266 45 D C -1.438 174.827 176.300 -0.059 0.000 1.293 45 D CA -1.538 52.356 54.000 -0.177 0.000 0.926 45 D CB 1.159 41.905 40.800 -0.089 0.000 1.090 45 D HN 0.320 nan 8.370 nan 0.000 0.502 46 P HA -0.132 nan 4.420 nan 0.000 0.218 46 P C 0.046 177.470 177.300 0.206 0.000 1.148 46 P CA 0.857 64.123 63.100 0.276 0.000 0.822 46 P CB 0.053 31.902 31.700 0.248 0.000 0.784 47 N N 0.024 118.792 118.700 0.114 0.000 3.194 47 N HA 0.125 4.865 4.740 0.000 0.000 0.271 47 N C -0.121 175.425 175.510 0.060 0.000 1.308 47 N CA -0.350 52.758 53.050 0.096 0.000 1.042 47 N CB -0.026 38.507 38.487 0.076 0.000 1.310 47 N HN -0.019 nan 8.380 nan 0.000 0.502 48 N N 0.853 119.587 118.700 0.056 0.000 3.503 48 N HA -0.101 4.640 4.740 0.000 0.000 0.145 48 N C -1.026 174.480 175.510 -0.005 0.000 1.029 48 N CA 0.079 53.142 53.050 0.022 0.000 2.824 48 N CB -0.210 38.276 38.487 -0.003 0.000 1.282 48 N HN 0.287 nan 8.380 nan 0.000 0.780 49 S N 0.095 115.796 115.700 0.002 0.000 3.682 49 S HA -0.189 4.281 4.470 0.000 0.000 0.354 49 S C 0.219 174.629 174.600 -0.316 0.000 1.034 49 S CA 0.871 59.003 58.200 -0.113 0.000 1.084 49 S CB -2.180 61.040 63.200 0.032 0.000 0.903 49 S HN 0.677 nan 8.310 nan 0.000 0.470 50 W N -0.299 120.599 121.300 -0.670 0.000 5.121 50 W HA -0.279 4.381 4.660 0.000 0.000 0.372 50 W C 0.056 176.461 176.519 -0.190 0.000 1.394 50 W CA 0.691 57.722 57.345 -0.523 0.000 0.885 50 W CB -1.344 27.605 29.460 -0.851 0.000 2.520 50 W HN 0.693 nan 8.180 nan 0.000 1.455 51 N N 1.603 120.238 118.700 -0.109 0.000 2.475 51 N HA 0.046 4.786 4.740 0.000 0.000 0.267 51 N C 0.094 175.579 175.510 -0.041 0.000 1.169 51 N CA 0.405 53.419 53.050 -0.062 0.000 0.947 51 N CB 0.373 38.824 38.487 -0.059 0.000 1.061 51 N HN 0.027 nan 8.380 nan 0.000 0.466 52 H N 2.239 121.199 119.070 -0.183 0.000 3.091 52 H HA 0.048 4.604 4.556 0.000 0.000 0.289 52 H C -0.235 174.988 175.328 -0.176 0.000 0.995 52 H CA 0.497 56.437 56.048 -0.180 0.000 1.461 52 H CB 0.068 29.760 29.762 -0.117 0.000 1.510 52 H HN 0.486 nan 8.280 nan 0.000 0.546 53 Q N 2.421 122.145 119.800 -0.125 0.000 2.340 53 Q HA 0.382 4.722 4.340 0.000 0.000 0.259 53 Q C -0.455 175.350 176.000 -0.325 0.000 0.964 53 Q CA -0.885 54.780 55.803 -0.231 0.000 0.900 53 Q CB 1.887 30.554 28.738 -0.119 0.000 1.228 53 Q HN 0.524 nan 8.270 nan 0.000 0.449 54 V N 0.746 120.396 119.914 -0.440 0.000 2.435 54 V HA 0.658 4.778 4.120 0.000 0.000 0.290 54 V C -1.223 174.559 176.094 -0.520 0.000 1.030 54 V CA -0.564 61.549 62.300 -0.311 0.000 0.881 54 V CB 0.618 32.368 31.823 -0.121 0.000 0.983 54 V HN 0.593 nan 8.190 nan 0.000 0.445 55 F N 7.013 126.941 119.950 -0.037 0.000 2.430 55 F HA 0.623 5.150 4.527 0.000 0.000 0.362 55 F C -2.149 173.641 175.800 -0.017 0.000 1.103 55 F CA -2.207 55.776 58.000 -0.028 0.000 1.045 55 F CB 1.911 40.890 39.000 -0.035 0.000 1.276 55 F HN 0.433 nan 8.300 nan 0.000 0.444 56 P HA 0.340 nan 4.420 nan 0.000 0.276 56 P C -0.459 176.891 177.300 0.082 0.000 1.244 56 P CA -0.237 62.910 63.100 0.079 0.000 0.801 56 P CB 1.819 33.547 31.700 0.046 0.000 1.006 57 I N 1.228 121.836 120.570 0.063 0.000 2.412 57 I HA 0.185 4.355 4.170 0.000 0.000 0.296 57 I C 0.598 176.740 176.117 0.042 0.000 0.987 57 I CA -0.735 60.594 61.300 0.049 0.000 1.180 57 I CB 0.722 38.745 38.000 0.040 0.000 1.340 57 I HN 0.166 nan 8.210 nan 0.000 0.455 58 D N 4.572 124.993 120.400 0.036 0.000 2.583 58 D HA -0.064 4.576 4.640 0.000 0.000 0.232 58 D C 1.301 177.619 176.300 0.029 0.000 1.128 58 D CA 0.508 54.526 54.000 0.031 0.000 0.859 58 D CB 0.912 41.726 40.800 0.024 0.000 1.169 58 D HN 0.621 nan 8.370 nan 0.000 0.481 59 T N 1.808 116.380 114.554 0.031 0.000 2.721 59 T HA -0.213 4.137 4.350 0.000 0.000 0.268 59 T C 1.172 175.886 174.700 0.024 0.000 1.038 59 T CA 1.158 63.276 62.100 0.029 0.000 1.145 59 T CB 0.009 68.895 68.868 0.030 0.000 0.858 59 T HN 0.392 nan 8.240 nan 0.000 0.459 60 D N 0.759 121.172 120.400 0.021 0.000 2.144 60 D HA -0.045 4.595 4.640 0.000 0.000 0.200 60 D C 2.383 178.693 176.300 0.017 0.000 0.978 60 D CA 1.171 55.181 54.000 0.017 0.000 0.833 60 D CB -0.545 40.264 40.800 0.015 0.000 0.961 60 D HN 0.385 nan 8.370 nan 0.000 0.470 61 T N 1.123 115.688 114.554 0.018 0.000 2.777 61 T HA -0.058 4.292 4.350 0.000 0.000 0.266 61 T C 2.246 176.956 174.700 0.018 0.000 1.040 61 T CA 0.561 62.670 62.100 0.016 0.000 1.141 61 T CB -0.127 68.750 68.868 0.016 0.000 0.868 61 T HN 0.178 nan 8.240 nan 0.000 0.444 62 I N 0.870 121.453 120.570 0.021 0.000 2.127 62 I HA -0.210 3.960 4.170 0.000 0.000 0.241 62 I C 2.865 178.994 176.117 0.020 0.000 1.075 62 I CA 1.426 62.739 61.300 0.023 0.000 1.334 62 I CB -0.484 37.532 38.000 0.027 0.000 1.040 62 I HN 0.132 nan 8.210 nan 0.000 0.405 63 R N 1.198 121.710 120.500 0.019 0.000 2.096 63 R HA -0.229 4.111 4.340 0.000 0.000 0.240 63 R C 2.430 178.739 176.300 0.015 0.000 1.139 63 R CA 1.914 58.024 56.100 0.017 0.000 0.952 63 R CB -0.325 29.984 30.300 0.015 0.000 0.854 63 R HN 0.399 nan 8.270 nan 0.000 0.436 64 A N 0.758 123.586 122.820 0.014 0.000 1.865 64 A HA -0.264 4.056 4.320 0.000 0.000 0.217 64 A C 2.086 179.679 177.584 0.015 0.000 1.191 64 A CA 1.797 53.842 52.037 0.013 0.000 0.623 64 A CB -0.675 18.333 19.000 0.012 0.000 0.826 64 A HN 0.540 nan 8.150 nan 0.000 0.444 65 Q N -0.545 119.264 119.800 0.016 0.000 2.112 65 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 65 Q C 2.097 178.109 176.000 0.020 0.000 0.987 65 Q CA 1.646 57.460 55.803 0.018 0.000 0.858 65 Q CB -0.386 28.363 28.738 0.018 0.000 0.905 65 Q HN 0.681 nan 8.270 nan 0.000 0.420 66 L N -0.057 121.177 121.223 0.019 0.000 2.056 66 L HA -0.176 4.164 4.340 0.000 0.000 0.207 66 L C 2.496 179.376 176.870 0.016 0.000 1.078 66 L CA 0.867 55.718 54.840 0.018 0.000 0.749 66 L CB -0.555 41.515 42.059 0.017 0.000 0.901 66 L HN 0.238 nan 8.230 nan 0.000 0.433 67 A N -0.331 122.498 122.820 0.014 0.000 1.865 67 A HA -0.299 4.021 4.320 0.000 0.000 0.217 67 A C 2.457 180.049 177.584 0.013 0.000 1.191 67 A CA 2.621 54.665 52.037 0.012 0.000 0.623 67 A CB -1.184 17.822 19.000 0.011 0.000 0.826 67 A HN 0.462 nan 8.150 nan 0.000 0.444 68 T N -1.063 113.500 114.554 0.016 0.000 2.720 68 T HA -0.121 4.229 4.350 0.000 0.000 0.268 68 T C 1.772 176.486 174.700 0.023 0.000 1.037 68 T CA 1.809 63.920 62.100 0.019 0.000 1.144 68 T CB -0.484 68.397 68.868 0.021 0.000 0.864 68 T HN 0.348 nan 8.240 nan 0.000 0.444 69 I N 1.583 122.169 120.570 0.026 0.000 2.333 69 I HA -0.033 4.137 4.170 0.000 0.000 0.246 69 I C 2.999 179.130 176.117 0.023 0.000 1.106 69 I CA 1.604 62.924 61.300 0.032 0.000 1.411 69 I CB -0.300 37.720 38.000 0.034 0.000 1.082 69 I HN 0.492 nan 8.210 nan 0.000 0.420 70 T N -3.212 111.352 114.554 0.016 0.000 2.976 70 T HA -0.002 4.348 4.350 0.000 0.000 0.257 70 T C 1.476 176.180 174.700 0.007 0.000 1.051 70 T CA 0.711 62.817 62.100 0.010 0.000 1.141 70 T CB -0.152 68.721 68.868 0.008 0.000 0.881 70 T HN 0.080 nan 8.240 nan 0.000 0.461 71 D N 1.326 121.730 120.400 0.007 0.000 2.216 71 D HA 0.190 4.830 4.640 0.000 0.000 0.208 71 D C 2.265 178.567 176.300 0.003 0.000 0.960 71 D CA 1.122 55.124 54.000 0.004 0.000 0.861 71 D CB -0.499 40.304 40.800 0.004 0.000 0.985 71 D HN 0.563 nan 8.370 nan 0.000 0.493 72 G N -0.385 108.419 108.800 0.006 0.000 2.595 72 G HA2 0.236 4.196 3.960 0.000 0.000 0.213 72 G HA3 0.236 4.196 3.960 0.000 0.000 0.213 72 G C 0.798 175.698 174.900 0.000 0.000 1.141 72 G CA 0.069 45.171 45.100 0.003 0.000 0.806 72 G HN 0.145 nan 8.290 nan 0.000 0.530 73 I N -0.901 119.672 120.570 0.005 0.000 3.206 73 I HA 0.652 4.822 4.170 0.000 0.000 0.313 73 I C 0.460 176.578 176.117 0.000 0.000 1.103 73 I CA -1.202 60.098 61.300 0.000 0.000 0.985 73 I CB 2.340 40.352 38.000 0.020 0.000 1.240 73 I HN 0.038 nan 8.210 nan 0.000 0.464 74 G N 0.621 109.417 108.800 -0.006 0.000 2.644 74 G HA2 0.730 4.690 3.960 0.000 0.000 0.307 74 G HA3 0.730 4.690 3.960 0.000 0.000 0.307 74 G C -1.099 173.801 174.900 0.000 0.000 1.250 74 G CA -0.585 44.513 45.100 -0.004 0.000 0.996 74 G HN 0.565 nan 8.290 nan 0.000 0.489 75 V N -2.302 117.609 119.914 -0.005 0.000 2.914 75 V HA 0.566 4.686 4.120 0.000 0.000 0.314 75 V C -0.188 175.892 176.094 -0.023 0.000 1.084 75 V CA -0.815 61.475 62.300 -0.015 0.000 0.963 75 V CB 2.253 34.061 31.823 -0.024 0.000 1.025 75 V HN 0.564 nan 8.190 nan 0.000 0.432 76 D N 1.617 121.997 120.400 -0.033 0.000 2.216 76 D HA 0.398 5.038 4.640 0.000 0.000 0.208 76 D C 0.740 176.999 176.300 -0.067 0.000 0.960 76 D CA 1.758 55.737 54.000 -0.035 0.000 0.861 76 D CB 1.022 41.817 40.800 -0.008 0.000 0.985 76 D HN 0.931 nan 8.370 nan 0.000 0.493 77 A N -0.101 122.662 122.820 -0.096 0.000 2.524 77 A HA 0.776 5.096 4.320 0.000 0.000 0.286 77 A C -1.178 176.355 177.584 -0.085 0.000 1.203 77 A CA -0.482 51.498 52.037 -0.095 0.000 0.736 77 A CB 2.681 21.607 19.000 -0.123 0.000 1.322 77 A HN 0.018 nan 8.150 nan 0.000 0.424 78 M N 0.669 120.241 119.600 -0.047 0.000 2.449 78 M HA 0.430 4.910 4.480 0.000 0.000 0.291 78 M C -2.281 174.036 176.300 0.029 0.000 1.148 78 M CA -0.275 55.023 55.300 -0.003 0.000 0.925 78 M CB 1.920 34.518 32.600 -0.003 0.000 1.767 78 M HN 0.985 nan 8.290 nan 0.000 0.503 79 K N 1.373 121.818 120.400 0.074 0.000 2.435 79 K HA 0.844 5.164 4.320 0.000 0.000 0.251 79 K C -1.034 175.598 176.600 0.053 0.000 0.954 79 K CA -0.581 55.744 56.287 0.063 0.000 0.820 79 K CB 2.110 34.661 32.500 0.086 0.000 1.292 79 K HN 0.694 nan 8.250 nan 0.000 0.436 80 T N -0.689 113.887 114.554 0.037 0.000 2.824 80 T HA 0.612 4.962 4.350 0.000 0.000 0.280 80 T C 0.401 175.123 174.700 0.036 0.000 0.995 80 T CA -0.503 61.618 62.100 0.034 0.000 1.009 80 T CB 1.583 70.466 68.868 0.026 0.000 0.955 80 T HN 0.736 nan 8.240 nan 0.000 0.452 81 G N 1.775 110.597 108.800 0.036 0.000 3.271 81 G HA2 0.462 4.422 3.960 0.000 0.000 0.174 81 G HA3 0.462 4.422 3.960 0.000 0.000 0.174 81 G C -0.166 174.768 174.900 0.056 0.000 1.385 81 G CA -1.076 44.047 45.100 0.038 0.000 0.979 81 G HN 0.863 nan 8.290 nan 0.000 0.610 82 M N 1.531 121.165 119.600 0.057 0.000 2.427 82 M HA 0.302 4.782 4.480 0.000 0.000 0.345 82 M C -1.152 175.195 176.300 0.079 0.000 1.653 82 M CA 0.330 55.675 55.300 0.075 0.000 1.138 82 M CB -0.305 32.332 32.600 0.061 0.000 1.995 82 M HN 0.114 nan 8.290 nan 0.000 0.459 83 L N 9.279 130.572 121.223 0.116 0.000 2.356 83 L HA 0.359 4.699 4.340 0.000 0.000 0.264 83 L C -1.659 175.313 176.870 0.170 0.000 1.029 83 L CA -1.663 53.248 54.840 0.119 0.000 0.897 83 L CB 0.838 42.955 42.059 0.096 0.000 1.256 83 L HN 0.544 nan 8.230 nan 0.000 0.444 84 P HA -0.047 nan 4.420 nan 0.000 0.230 84 P C 0.510 177.880 177.300 0.117 0.000 1.158 84 P CA 0.871 64.006 63.100 0.059 0.000 0.769 84 P CB 0.418 32.150 31.700 0.054 0.000 0.807 85 T N -1.220 113.452 114.554 0.198 0.000 2.916 85 T HA 0.222 4.572 4.350 0.000 0.000 0.305 85 T C 0.770 175.600 174.700 0.216 0.000 1.119 85 T CA -0.517 61.742 62.100 0.264 0.000 1.008 85 T CB 2.359 71.334 68.868 0.179 0.000 1.129 85 T HN -0.371 nan 8.240 nan 0.000 0.480 86 V N 2.535 122.587 119.914 0.230 0.000 2.332 86 V HA -0.139 3.981 4.120 0.000 0.000 0.248 86 V C 1.888 178.027 176.094 0.075 0.000 1.055 86 V CA 2.330 64.692 62.300 0.104 0.000 1.038 86 V CB -0.302 31.596 31.823 0.125 0.000 0.651 86 V HN 0.899 nan 8.190 nan 0.000 0.450 87 D N -0.133 120.323 120.400 0.093 0.000 2.158 87 D HA -0.177 4.463 4.640 0.000 0.000 0.197 87 D C 1.978 178.309 176.300 0.052 0.000 0.995 87 D CA 2.037 56.075 54.000 0.063 0.000 0.846 87 D CB -0.143 40.694 40.800 0.063 0.000 0.941 87 D HN 0.523 nan 8.370 nan 0.000 0.456 88 I N 0.527 121.137 120.570 0.067 0.000 2.500 88 I HA -0.140 4.030 4.170 0.000 0.000 0.252 88 I C 2.384 178.524 176.117 0.038 0.000 1.142 88 I CA 0.339 61.672 61.300 0.056 0.000 1.451 88 I CB 0.034 38.076 38.000 0.070 0.000 1.093 88 I HN -0.081 nan 8.210 nan 0.000 0.430 89 I N 0.666 121.253 120.570 0.029 0.000 2.226 89 I HA -0.267 3.903 4.170 0.000 0.000 0.245 89 I C 2.341 178.451 176.117 -0.011 0.000 1.100 89 I CA 1.529 62.821 61.300 -0.013 0.000 1.374 89 I CB -0.337 37.615 38.000 -0.080 0.000 1.057 89 I HN 0.235 nan 8.210 nan 0.000 0.413 90 E N 0.423 120.622 120.200 -0.001 0.000 2.150 90 E HA -0.229 4.121 4.350 0.000 0.000 0.193 90 E C 2.071 178.673 176.600 0.005 0.000 0.985 90 E CA 0.915 57.314 56.400 -0.001 0.000 0.814 90 E CB -0.045 29.659 29.700 0.007 0.000 0.752 90 E HN 0.299 nan 8.360 nan 0.000 0.466 91 L N 0.959 122.190 121.223 0.013 0.000 2.027 91 L HA -0.076 4.264 4.340 0.000 0.000 0.206 91 L C 2.219 179.095 176.870 0.010 0.000 1.074 91 L CA 1.985 56.833 54.840 0.014 0.000 0.745 91 L CB -0.692 41.380 42.059 0.021 0.000 0.898 91 L HN 0.011 nan 8.230 nan 0.000 0.433 92 A N -0.206 122.620 122.820 0.011 0.000 1.873 92 A HA -0.196 4.124 4.320 0.000 0.000 0.218 92 A C 2.455 180.040 177.584 0.001 0.000 1.193 92 A CA 2.349 54.391 52.037 0.008 0.000 0.629 92 A CB -1.368 17.638 19.000 0.009 0.000 0.826 92 A HN 0.611 nan 8.150 nan 0.000 0.447 93 A N -0.657 122.160 122.820 -0.006 0.000 1.898 93 A HA -0.142 4.178 4.320 0.000 0.000 0.216 93 A C 2.175 179.755 177.584 -0.006 0.000 1.181 93 A CA 1.918 53.949 52.037 -0.010 0.000 0.620 93 A CB -0.456 18.533 19.000 -0.019 0.000 0.819 93 A HN 0.435 nan 8.150 nan 0.000 0.442 94 K N -0.309 120.089 120.400 -0.003 0.000 2.044 94 K HA -0.165 4.155 4.320 0.000 0.000 0.210 94 K C 1.981 178.581 176.600 0.000 0.000 1.049 94 K CA 2.172 58.458 56.287 -0.001 0.000 0.927 94 K CB -0.663 31.838 32.500 0.002 0.000 0.713 94 K HN 0.480 nan 8.250 nan 0.000 0.443 95 T N 1.967 116.523 114.554 0.003 0.000 2.708 95 T HA -0.111 4.239 4.350 0.000 0.000 0.266 95 T C 2.064 176.765 174.700 0.001 0.000 1.037 95 T CA 1.629 63.731 62.100 0.004 0.000 1.146 95 T CB -0.204 68.668 68.868 0.007 0.000 0.865 95 T HN 0.210 nan 8.240 nan 0.000 0.435 96 I N 0.655 121.225 120.570 -0.000 0.000 2.208 96 I HA -0.234 3.936 4.170 0.000 0.000 0.245 96 I C 2.583 178.698 176.117 -0.004 0.000 1.097 96 I CA 1.490 62.788 61.300 -0.002 0.000 1.363 96 I CB -0.294 37.703 38.000 -0.004 0.000 1.051 96 I HN 0.212 nan 8.210 nan 0.000 0.413 97 K N 0.694 121.091 120.400 -0.005 0.000 1.967 97 K HA -0.167 4.153 4.320 0.000 0.000 0.212 97 K C 2.062 178.659 176.600 -0.005 0.000 1.044 97 K CA 1.574 57.857 56.287 -0.006 0.000 0.942 97 K CB -0.241 32.255 32.500 -0.007 0.000 0.726 97 K HN 0.250 nan 8.250 nan 0.000 0.440 98 E N 0.651 120.849 120.200 -0.003 0.000 2.147 98 E HA -0.202 4.148 4.350 0.000 0.000 0.199 98 E C 1.580 178.179 176.600 -0.002 0.000 1.005 98 E CA 1.148 57.547 56.400 -0.002 0.000 0.810 98 E CB 0.113 29.813 29.700 -0.001 0.000 0.736 98 E HN 0.092 nan 8.360 nan 0.000 0.460 99 K N 0.196 120.595 120.400 -0.002 0.000 2.404 99 K HA 0.052 4.372 4.320 0.000 0.000 0.194 99 K C 0.063 176.661 176.600 -0.004 0.000 1.023 99 K CA 0.143 56.429 56.287 -0.002 0.000 1.094 99 K CB 0.418 32.918 32.500 -0.000 0.000 0.841 99 K HN 0.167 nan 8.250 nan 0.000 0.523 100 Q N 0.879 120.676 119.800 -0.005 0.000 2.453 100 Q HA -0.186 4.154 4.340 0.000 0.000 0.294 100 Q C -0.657 175.339 176.000 -0.007 0.000 1.295 100 Q CA 0.288 56.088 55.803 -0.006 0.000 0.853 100 Q CB -1.858 26.876 28.738 -0.006 0.000 1.193 100 Q HN 0.330 nan 8.270 nan 0.000 0.461 101 L N 0.555 121.774 121.223 -0.007 0.000 2.485 101 L HA 0.106 4.446 4.340 0.000 0.000 0.275 101 L C 0.928 177.791 176.870 -0.012 0.000 1.207 101 L CA 0.442 55.276 54.840 -0.009 0.000 0.855 101 L CB 0.149 42.203 42.059 -0.007 0.000 1.114 101 L HN -0.059 nan 8.230 nan 0.000 0.485 102 K N 1.631 122.021 120.400 -0.018 0.000 2.139 102 K HA 0.267 4.587 4.320 0.000 0.000 0.243 102 K C -0.105 176.477 176.600 -0.031 0.000 0.983 102 K CA -0.932 55.342 56.287 -0.022 0.000 0.890 102 K CB 0.855 33.340 32.500 -0.025 0.000 1.090 102 K HN 0.533 nan 8.250 nan 0.000 0.445 103 N N -0.578 118.101 118.700 -0.035 0.000 2.642 103 N HA -0.170 4.570 4.740 0.000 0.000 0.269 103 N C -0.929 174.558 175.510 -0.039 0.000 1.073 103 N CA 0.027 53.047 53.050 -0.049 0.000 0.748 103 N CB -1.016 37.425 38.487 -0.075 0.000 0.894 103 N HN 0.158 nan 8.380 nan 0.000 0.548 104 V N 1.243 121.144 119.914 -0.021 0.000 2.372 104 V HA 0.192 4.312 4.120 0.000 0.000 0.261 104 V C 0.641 176.731 176.094 -0.006 0.000 1.055 104 V CA -0.443 61.852 62.300 -0.010 0.000 0.930 104 V CB 1.223 33.044 31.823 -0.003 0.000 1.031 104 V HN 0.129 nan 8.190 nan 0.000 0.479 105 V N 7.348 127.258 119.914 -0.007 0.000 2.318 105 V HA 0.406 4.526 4.120 0.000 0.000 0.271 105 V C 0.057 176.159 176.094 0.014 0.000 1.030 105 V CA -0.254 62.043 62.300 -0.004 0.000 0.844 105 V CB 1.262 33.070 31.823 -0.024 0.000 1.015 105 V HN 0.678 nan 8.190 nan 0.000 0.460 106 I N 4.235 124.818 120.570 0.022 0.000 2.307 106 I HA 0.295 4.465 4.170 0.000 0.000 0.289 106 I C -0.067 176.075 176.117 0.041 0.000 1.021 106 I CA -0.083 61.232 61.300 0.025 0.000 1.224 106 I CB 1.182 39.190 38.000 0.014 0.000 1.376 106 I HN 0.482 nan 8.210 nan 0.000 0.470 107 D N 9.649 130.076 120.400 0.046 0.000 2.428 107 D HA 0.222 4.862 4.640 0.000 0.000 0.221 107 D C -2.096 174.240 176.300 0.061 0.000 1.123 107 D CA -2.125 51.914 54.000 0.066 0.000 0.869 107 D CB 1.300 42.142 40.800 0.070 0.000 1.032 107 D HN 0.181 nan 8.370 nan 0.000 0.506 108 P HA 0.039 nan 4.420 nan 0.000 0.218 108 P C -0.099 177.253 177.300 0.087 0.000 1.793 108 P CA -0.395 62.733 63.100 0.046 0.000 0.941 108 P CB -0.143 31.570 31.700 0.021 0.000 1.919 109 V N 2.107 122.085 119.914 0.106 0.000 2.555 109 V HA -0.124 3.996 4.120 0.000 0.000 0.299 109 V C 1.167 177.382 176.094 0.202 0.000 1.012 109 V CA 0.982 63.364 62.300 0.138 0.000 1.180 109 V CB -0.788 31.103 31.823 0.113 0.000 0.887 109 V HN 0.327 nan 8.190 nan 0.000 0.476 110 M N 4.977 124.712 119.600 0.225 0.000 2.314 110 M HA 0.352 4.832 4.480 0.000 0.000 0.342 110 M C 0.537 176.917 176.300 0.133 0.000 1.171 110 M CA 0.260 55.722 55.300 0.270 0.000 1.098 110 M CB 1.717 34.507 32.600 0.317 0.000 1.559 110 M HN 0.474 nan 8.290 nan 0.000 0.459 111 V N 0.111 119.989 119.914 -0.059 0.000 2.865 111 V HA -0.023 4.097 4.120 0.000 0.000 0.163 111 V C 0.261 176.368 176.094 0.023 0.000 1.150 111 V CA -0.068 62.165 62.300 -0.111 0.000 1.413 111 V CB -0.061 31.581 31.823 -0.303 0.000 1.014 111 V HN 0.881 nan 8.190 nan 0.000 0.453 112 C N 3.076 122.410 119.300 0.056 0.000 2.996 112 C HA 0.126 4.586 4.460 0.000 0.000 0.419 112 C C 0.940 175.987 174.990 0.096 0.000 1.081 112 C CA -0.728 58.334 59.018 0.073 0.000 1.160 112 C CB -2.770 25.025 27.740 0.091 0.000 1.687 112 C HN 0.439 nan 8.230 nan 0.000 0.575 113 K N 1.034 121.468 120.400 0.056 0.000 2.380 113 K HA 0.338 4.658 4.320 0.000 0.000 0.267 113 K C 1.134 177.727 176.600 -0.013 0.000 0.990 113 K CA 0.464 56.754 56.287 0.005 0.000 0.946 113 K CB 0.700 33.053 32.500 -0.245 0.000 0.937 113 K HN 0.719 nan 8.250 nan 0.000 0.491 114 G N 0.089 108.892 108.800 0.004 0.000 2.579 114 G HA2 0.265 4.225 3.960 0.000 0.000 0.160 114 G HA3 0.265 4.225 3.960 0.000 0.000 0.160 114 G C 0.382 175.278 174.900 -0.008 0.000 1.386 114 G CA 0.592 45.696 45.100 0.006 0.000 0.713 114 G HN 0.588 nan 8.290 nan 0.000 0.688 115 A N 0.711 123.561 122.820 0.049 0.000 2.213 115 A HA 0.390 4.711 4.320 0.000 0.000 0.220 115 A C 0.975 178.630 177.584 0.118 0.000 2.232 115 A CA 0.999 53.065 52.037 0.049 0.000 1.017 115 A CB -0.181 18.853 19.000 0.057 0.000 1.372 115 A HN 0.458 nan 8.150 nan 0.000 0.614 116 N N -0.234 118.594 118.700 0.214 0.000 2.466 116 N HA 0.288 5.028 4.740 0.000 0.000 0.272 116 N C -0.764 174.938 175.510 0.321 0.000 1.455 116 N CA -0.058 53.221 53.050 0.382 0.000 0.875 116 N CB 1.185 39.797 38.487 0.208 0.000 1.372 116 N HN 0.462 nan 8.380 nan 0.000 0.492 117 E N 0.703 121.095 120.200 0.321 0.000 2.367 117 E HA 0.413 4.763 4.350 0.000 0.000 0.273 117 E C -1.402 175.370 176.600 0.288 0.000 0.903 117 E CA -0.687 55.832 56.400 0.199 0.000 0.764 117 E CB 2.839 32.606 29.700 0.112 0.000 1.252 117 E HN -0.099 nan 8.360 nan 0.000 0.446 118 V N 4.246 124.281 119.914 0.202 0.000 2.509 118 V HA 0.118 4.238 4.120 0.000 0.000 0.284 118 V C 0.226 176.417 176.094 0.161 0.000 1.047 118 V CA -0.384 62.046 62.300 0.216 0.000 0.952 118 V CB 1.403 33.334 31.823 0.181 0.000 0.988 118 V HN 0.675 nan 8.190 nan 0.000 0.469 119 L N 4.909 126.228 121.223 0.159 0.000 2.607 119 L HA 0.220 4.561 4.340 0.000 0.000 0.228 119 L C 0.171 177.147 176.870 0.178 0.000 1.123 119 L CA 0.550 55.467 54.840 0.128 0.000 0.890 119 L CB -0.874 41.234 42.059 0.081 0.000 1.103 119 L HN 0.674 nan 8.230 nan 0.000 0.468 120 Y N 0.855 121.185 120.300 0.049 0.000 2.837 120 Y HA 0.425 4.975 4.550 0.000 0.000 0.356 120 Y C -1.854 174.101 175.900 0.092 0.000 1.035 120 Y CA -3.559 54.572 58.100 0.053 0.000 1.165 120 Y CB 0.725 39.197 38.460 0.020 0.000 1.147 120 Y HN 0.033 nan 8.280 nan 0.000 0.628 121 P HA -0.209 nan 4.420 nan 0.000 0.216 121 P C 1.285 178.643 177.300 0.097 0.000 1.153 121 P CA 2.028 65.216 63.100 0.147 0.000 0.858 121 P CB 0.392 32.161 31.700 0.115 0.000 0.789 122 E N -1.364 118.930 120.200 0.158 0.000 2.216 122 E HA -0.205 4.145 4.350 0.000 0.000 0.192 122 E C 1.994 178.543 176.600 -0.085 0.000 0.988 122 E CA 0.858 57.299 56.400 0.068 0.000 0.834 122 E CB -1.436 28.347 29.700 0.139 0.000 0.772 122 E HN 0.465 nan 8.360 nan 0.000 0.479 123 H N 2.036 120.827 119.070 -0.465 0.000 2.267 123 H HA -0.054 4.502 4.556 0.000 0.000 0.297 123 H C 1.939 177.090 175.328 -0.296 0.000 1.080 123 H CA 2.301 57.966 56.048 -0.637 0.000 1.278 123 H CB -0.034 28.948 29.762 -1.299 0.000 1.365 123 H HN 0.199 nan 8.280 nan 0.000 0.489 124 A N 0.995 123.702 122.820 -0.188 0.000 1.940 124 A HA -0.220 4.101 4.320 0.000 0.000 0.219 124 A C 2.513 179.997 177.584 -0.166 0.000 1.176 124 A CA 1.871 53.818 52.037 -0.150 0.000 0.631 124 A CB -0.811 18.173 19.000 -0.027 0.000 0.814 124 A HN 0.679 nan 8.150 nan 0.000 0.446 125 Q N -0.731 118.997 119.800 -0.121 0.000 2.079 125 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 125 Q C 2.235 178.168 176.000 -0.111 0.000 0.974 125 Q CA 1.363 57.113 55.803 -0.088 0.000 0.840 125 Q CB -0.301 28.410 28.738 -0.044 0.000 0.898 125 Q HN 0.609 nan 8.270 nan 0.000 0.430 126 A N 0.585 123.316 122.820 -0.148 0.000 1.972 126 A HA -0.162 4.158 4.320 0.000 0.000 0.219 126 A C 1.919 179.402 177.584 -0.169 0.000 1.169 126 A CA 0.928 52.880 52.037 -0.143 0.000 0.635 126 A CB -0.475 18.435 19.000 -0.150 0.000 0.810 126 A HN 0.404 nan 8.150 nan 0.000 0.446 127 L N -0.517 120.558 121.223 -0.246 0.000 2.093 127 L HA -0.048 4.292 4.340 0.000 0.000 0.208 127 L C 2.471 179.266 176.870 -0.124 0.000 1.085 127 L CA 1.882 56.596 54.840 -0.209 0.000 0.755 127 L CB -0.752 41.142 42.059 -0.273 0.000 0.904 127 L HN 0.447 nan 8.230 nan 0.000 0.435 128 R N -0.667 119.765 120.500 -0.112 0.000 2.062 128 R HA -0.127 4.213 4.340 0.000 0.000 0.231 128 R C 2.059 178.321 176.300 -0.064 0.000 1.136 128 R CA 1.620 57.674 56.100 -0.077 0.000 0.948 128 R CB -0.001 30.257 30.300 -0.071 0.000 0.845 128 R HN 0.388 nan 8.270 nan 0.000 0.430 129 E N -0.890 119.271 120.200 -0.065 0.000 2.318 129 E HA -0.077 4.273 4.350 0.000 0.000 0.193 129 E C 1.656 178.228 176.600 -0.047 0.000 0.998 129 E CA 0.658 57.028 56.400 -0.050 0.000 0.859 129 E CB 0.499 30.174 29.700 -0.042 0.000 0.812 129 E HN 0.384 nan 8.360 nan 0.000 0.492 130 Q N -0.902 118.864 119.800 -0.056 0.000 2.369 130 Q HA 0.107 4.447 4.340 0.000 0.000 0.254 130 Q C 1.374 177.347 176.000 -0.045 0.000 0.858 130 Q CA 0.060 55.835 55.803 -0.047 0.000 0.961 130 Q CB 0.679 29.389 28.738 -0.046 0.000 1.119 130 Q HN 0.107 nan 8.270 nan 0.000 0.538 131 L N -0.006 121.184 121.223 -0.055 0.000 2.445 131 L HA 0.309 4.649 4.340 0.000 0.000 0.207 131 L C 2.054 178.901 176.870 -0.038 0.000 1.053 131 L CA 1.145 55.958 54.840 -0.046 0.000 0.841 131 L CB -0.332 41.693 42.059 -0.056 0.000 1.074 131 L HN 0.074 nan 8.230 nan 0.000 0.479 132 A N 0.771 123.564 122.820 -0.044 0.000 1.917 132 A HA -0.136 4.184 4.320 0.000 0.000 0.219 132 A C -0.352 177.208 177.584 -0.041 0.000 1.182 132 A CA 2.186 54.202 52.037 -0.036 0.000 0.633 132 A CB -2.028 16.948 19.000 -0.040 0.000 0.819 132 A HN 0.388 nan 8.150 nan 0.000 0.448 133 P HA -0.053 nan 4.420 nan 0.000 0.225 133 P C 0.911 178.185 177.300 -0.043 0.000 1.148 133 P CA 0.751 63.819 63.100 -0.053 0.000 0.779 133 P CB -0.070 31.603 31.700 -0.046 0.000 0.780 134 L N -2.334 118.871 121.223 -0.031 0.000 2.567 134 L HA 0.223 4.563 4.340 0.000 0.000 0.225 134 L C 1.119 177.983 176.870 -0.011 0.000 1.119 134 L CA -0.450 54.378 54.840 -0.021 0.000 0.871 134 L CB -0.490 41.559 42.059 -0.018 0.000 1.036 134 L HN -0.147 nan 8.230 nan 0.000 0.459 135 A N -0.079 122.736 122.820 -0.009 0.000 2.425 135 A HA 0.309 4.629 4.320 0.000 0.000 0.249 135 A C 1.145 178.749 177.584 0.033 0.000 1.084 135 A CA -0.013 52.031 52.037 0.011 0.000 0.781 135 A CB 0.424 19.436 19.000 0.020 0.000 1.019 135 A HN 0.157 nan 8.150 nan 0.000 0.490 136 T N 0.926 115.506 114.554 0.043 0.000 2.852 136 T HA 0.141 4.491 4.350 0.000 0.000 0.256 136 T C 0.483 175.268 174.700 0.140 0.000 1.038 136 T CA 1.249 63.400 62.100 0.085 0.000 1.141 136 T CB -0.022 68.859 68.868 0.022 0.000 0.869 136 T HN 0.427 nan 8.240 nan 0.000 0.439 137 V N 1.284 121.238 119.914 0.066 0.000 2.735 137 V HA 0.611 4.731 4.120 0.000 0.000 0.310 137 V C -0.928 175.210 176.094 0.073 0.000 1.061 137 V CA -1.180 61.170 62.300 0.084 0.000 0.913 137 V CB 2.456 34.278 31.823 -0.002 0.000 1.005 137 V HN 0.334 nan 8.190 nan 0.000 0.428 138 I N 3.426 124.058 120.570 0.103 0.000 2.498 138 I HA 0.622 4.792 4.170 0.000 0.000 0.290 138 I C 0.176 176.367 176.117 0.124 0.000 1.032 138 I CA -0.103 61.250 61.300 0.088 0.000 1.073 138 I CB 2.331 40.370 38.000 0.066 0.000 1.251 138 I HN 0.812 nan 8.210 nan 0.000 0.426 139 T N 4.452 119.084 114.554 0.130 0.000 3.444 139 T HA 0.489 4.839 4.350 0.000 0.000 0.265 139 T C -2.655 172.130 174.700 0.143 0.000 1.537 139 T CA -1.708 60.507 62.100 0.191 0.000 1.530 139 T CB 0.007 69.054 68.868 0.300 0.000 0.958 139 T HN 0.306 nan 8.240 nan 0.000 0.684 140 P HA 0.211 nan 4.420 nan 0.000 0.275 140 P C -0.188 177.149 177.300 0.062 0.000 1.227 140 P CA -0.283 62.860 63.100 0.073 0.000 0.781 140 P CB 0.916 32.642 31.700 0.042 0.000 0.906 141 N N 2.575 121.317 118.700 0.071 0.000 2.374 141 N HA 0.091 4.831 4.740 0.000 0.000 0.284 141 N C 1.295 176.845 175.510 0.067 0.000 1.280 141 N CA -0.474 52.611 53.050 0.059 0.000 0.963 141 N CB -0.662 37.870 38.487 0.076 0.000 1.141 141 N HN 0.216 nan 8.380 nan 0.000 0.565 142 L N -1.913 119.354 121.223 0.074 0.000 2.046 142 L HA -0.077 4.263 4.340 0.000 0.000 0.208 142 L C 2.187 179.122 176.870 0.109 0.000 1.077 142 L CA 1.334 56.217 54.840 0.071 0.000 0.747 142 L CB -0.508 41.591 42.059 0.067 0.000 0.896 142 L HN 0.424 nan 8.230 nan 0.000 0.432 143 F N 1.234 121.191 119.950 0.011 0.000 2.051 143 F HA -0.218 4.309 4.527 0.000 0.000 0.296 143 F C 2.452 178.264 175.800 0.020 0.000 1.122 143 F CA 1.809 59.819 58.000 0.016 0.000 1.201 143 F CB -0.251 38.761 39.000 0.020 0.000 0.978 143 F HN 0.016 nan 8.300 nan 0.000 0.472 144 E N 0.114 120.315 120.200 0.000 0.000 2.118 144 E HA -0.203 4.147 4.350 0.000 0.000 0.195 144 E C 2.320 178.847 176.600 -0.123 0.000 0.992 144 E CA 1.108 57.453 56.400 -0.091 0.000 0.804 144 E CB -0.429 29.306 29.700 0.059 0.000 0.741 144 E HN 0.507 nan 8.360 nan 0.000 0.458 145 A N 1.114 123.898 122.820 -0.061 0.000 1.902 145 A HA -0.212 4.108 4.320 0.000 0.000 0.217 145 A C 2.314 179.846 177.584 -0.086 0.000 1.181 145 A CA 1.968 53.976 52.037 -0.048 0.000 0.623 145 A CB -0.655 18.337 19.000 -0.014 0.000 0.818 145 A HN 0.344 nan 8.150 nan 0.000 0.443 146 S N -1.344 114.284 115.700 -0.120 0.000 2.428 146 S HA -0.159 4.311 4.470 0.000 0.000 0.230 146 S C 1.972 176.468 174.600 -0.174 0.000 1.014 146 S CA 1.385 59.512 58.200 -0.122 0.000 0.957 146 S CB -0.293 62.854 63.200 -0.088 0.000 0.784 146 S HN 0.441 nan 8.310 nan 0.000 0.499 147 Q N 1.396 121.022 119.800 -0.290 0.000 2.050 147 Q HA 0.159 4.499 4.340 0.000 0.000 0.202 147 Q C 2.064 177.971 176.000 -0.155 0.000 0.980 147 Q CA 1.692 57.329 55.803 -0.276 0.000 0.840 147 Q CB -0.664 27.818 28.738 -0.426 0.000 0.898 147 Q HN 0.659 nan 8.270 nan 0.000 0.424 148 L N -0.289 120.858 121.223 -0.126 0.000 2.156 148 L HA -0.099 4.241 4.340 0.000 0.000 0.208 148 L C 2.118 178.952 176.870 -0.061 0.000 1.095 148 L CA 1.341 56.133 54.840 -0.081 0.000 0.770 148 L CB -0.370 41.654 42.059 -0.058 0.000 0.914 148 L HN 0.244 nan 8.230 nan 0.000 0.439 149 S N -1.270 114.394 115.700 -0.061 0.000 2.524 149 S HA 0.179 4.649 4.470 0.000 0.000 0.216 149 S C 1.559 176.133 174.600 -0.044 0.000 0.987 149 S CA 0.342 58.516 58.200 -0.043 0.000 0.909 149 S CB 0.554 63.731 63.200 -0.038 0.000 0.781 149 S HN 0.474 nan 8.310 nan 0.000 0.521 150 G N 1.850 110.616 108.800 -0.057 0.000 2.136 150 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 150 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 150 G C -0.009 174.868 174.900 -0.040 0.000 0.989 150 G CA 0.564 45.635 45.100 -0.047 0.000 0.682 150 G HN 0.790 nan 8.290 nan 0.000 0.522 151 M N -1.424 118.149 119.600 -0.045 0.000 2.823 151 M HA 0.831 5.311 4.480 0.000 0.000 0.282 151 M C -0.314 175.968 176.300 -0.031 0.000 1.177 151 M CA -1.056 54.225 55.300 -0.032 0.000 0.871 151 M CB 0.736 33.319 32.600 -0.029 0.000 1.595 151 M HN -0.125 nan 8.290 nan 0.000 0.524 152 D N 1.125 121.516 120.400 -0.016 0.000 2.411 152 D HA 0.117 4.757 4.640 0.000 0.000 0.251 152 D C -0.637 175.665 176.300 0.004 0.000 1.201 152 D CA -0.208 53.791 54.000 -0.003 0.000 0.996 152 D CB 0.585 41.388 40.800 0.005 0.000 1.101 152 D HN 0.661 nan 8.370 nan 0.000 0.504 153 E N 0.468 120.683 120.200 0.025 0.000 2.708 153 E HA -0.079 4.272 4.350 0.000 0.000 0.260 153 E C -0.410 176.206 176.600 0.027 0.000 0.937 153 E CA 0.091 56.517 56.400 0.043 0.000 0.953 153 E CB 0.302 30.038 29.700 0.060 0.000 0.915 153 E HN 0.241 nan 8.360 nan 0.000 0.487 154 L N 5.721 126.961 121.223 0.028 0.000 2.319 154 L HA 0.148 4.488 4.340 0.000 0.000 0.280 154 L C 1.177 178.061 176.870 0.024 0.000 1.099 154 L CA 0.065 54.915 54.840 0.017 0.000 0.828 154 L CB 0.725 42.789 42.059 0.009 0.000 1.150 154 L HN 0.620 nan 8.230 nan 0.000 0.442 155 K N 0.674 121.085 120.400 0.020 0.000 2.474 155 K HA 0.132 4.452 4.320 0.000 0.000 0.202 155 K C 0.461 177.078 176.600 0.029 0.000 1.248 155 K CA 0.207 56.509 56.287 0.024 0.000 0.946 155 K CB 1.166 33.679 32.500 0.021 0.000 1.102 155 K HN 0.783 nan 8.250 nan 0.000 0.541 156 T N -2.791 111.778 114.554 0.024 0.000 2.930 156 T HA 0.254 4.605 4.350 0.000 0.000 0.290 156 T C 1.243 175.958 174.700 0.026 0.000 1.052 156 T CA -0.846 61.275 62.100 0.035 0.000 1.017 156 T CB 1.866 70.750 68.868 0.026 0.000 1.137 156 T HN -0.237 nan 8.240 nan 0.000 0.511 157 V N 1.149 121.089 119.914 0.042 0.000 2.490 157 V HA -0.125 3.995 4.120 0.000 0.000 0.250 157 V C 2.280 178.373 176.094 -0.001 0.000 1.061 157 V CA 1.959 64.269 62.300 0.017 0.000 1.064 157 V CB -0.789 31.059 31.823 0.042 0.000 0.670 157 V HN 0.862 nan 8.190 nan 0.000 0.461 158 D N 0.011 120.413 120.400 0.003 0.000 2.117 158 D HA -0.140 4.500 4.640 0.000 0.000 0.198 158 D C 1.921 178.205 176.300 -0.027 0.000 0.982 158 D CA 1.295 55.287 54.000 -0.014 0.000 0.828 158 D CB -0.294 40.501 40.800 -0.008 0.000 0.967 158 D HN 0.412 nan 8.370 nan 0.000 0.464 159 D N 0.501 120.891 120.400 -0.017 0.000 2.116 159 D HA -0.164 4.477 4.640 0.000 0.000 0.193 159 D C 2.206 178.486 176.300 -0.033 0.000 0.998 159 D CA 0.876 54.863 54.000 -0.021 0.000 0.836 159 D CB -0.302 40.493 40.800 -0.008 0.000 0.951 159 D HN 0.281 nan 8.370 nan 0.000 0.449 160 M N 0.054 119.636 119.600 -0.029 0.000 2.108 160 M HA -0.118 4.362 4.480 0.000 0.000 0.261 160 M C 2.366 178.628 176.300 -0.064 0.000 1.066 160 M CA 1.101 56.379 55.300 -0.036 0.000 1.107 160 M CB -0.205 32.378 32.600 -0.029 0.000 1.356 160 M HN -0.007 nan 8.290 nan 0.000 0.406 161 I N 0.397 120.918 120.570 -0.080 0.000 2.226 161 I HA -0.288 3.882 4.170 0.000 0.000 0.245 161 I C 2.478 178.471 176.117 -0.206 0.000 1.100 161 I CA 1.735 62.947 61.300 -0.147 0.000 1.374 161 I CB -0.619 37.311 38.000 -0.117 0.000 1.057 161 I HN 0.408 nan 8.210 nan 0.000 0.413 162 E N 1.796 121.916 120.200 -0.134 0.000 2.216 162 E HA -0.098 4.252 4.350 0.000 0.000 0.192 162 E C 2.175 178.712 176.600 -0.106 0.000 0.988 162 E CA 0.969 57.293 56.400 -0.126 0.000 0.834 162 E CB -0.246 29.406 29.700 -0.079 0.000 0.772 162 E HN 0.394 nan 8.360 nan 0.000 0.479 163 A N 2.032 124.803 122.820 -0.081 0.000 1.877 163 A HA -0.047 4.273 4.320 0.000 0.000 0.216 163 A C 2.591 180.145 177.584 -0.050 0.000 1.186 163 A CA 1.920 53.924 52.037 -0.054 0.000 0.620 163 A CB -1.039 17.937 19.000 -0.039 0.000 0.822 163 A HN 0.417 nan 8.150 nan 0.000 0.443 164 A N 0.016 122.787 122.820 -0.082 0.000 1.892 164 A HA -0.252 4.068 4.320 0.000 0.000 0.218 164 A C 2.117 179.668 177.584 -0.055 0.000 1.188 164 A CA 2.128 54.133 52.037 -0.053 0.000 0.631 164 A CB -0.551 18.378 19.000 -0.118 0.000 0.822 164 A HN 0.582 nan 8.150 nan 0.000 0.447 165 K N -0.353 119.875 120.400 -0.287 0.000 2.057 165 K HA -0.116 4.204 4.320 0.000 0.000 0.207 165 K C 2.129 178.759 176.600 0.051 0.000 1.049 165 K CA 1.508 57.694 56.287 -0.169 0.000 0.931 165 K CB -0.163 32.171 32.500 -0.277 0.000 0.714 165 K HN 0.419 nan 8.250 nan 0.000 0.440 166 K N 0.747 121.146 120.400 -0.001 0.000 2.057 166 K HA -0.136 4.184 4.320 0.000 0.000 0.206 166 K C 2.301 178.927 176.600 0.044 0.000 1.050 166 K CA 1.445 57.743 56.287 0.018 0.000 0.935 166 K CB -0.231 32.262 32.500 -0.011 0.000 0.715 166 K HN 0.202 nan 8.250 nan 0.000 0.439 167 I N -0.838 119.763 120.570 0.052 0.000 2.617 167 I HA -0.174 3.996 4.170 0.000 0.000 0.256 167 I C 2.278 178.447 176.117 0.087 0.000 1.167 167 I CA 1.442 62.773 61.300 0.052 0.000 1.469 167 I CB -0.364 37.656 38.000 0.033 0.000 1.098 167 I HN 0.171 nan 8.210 nan 0.000 0.436 168 H N 1.772 120.893 119.070 0.085 0.000 2.456 168 H HA 0.023 4.579 4.556 0.000 0.000 0.296 168 H C 1.930 177.290 175.328 0.053 0.000 1.079 168 H CA 1.352 57.459 56.048 0.099 0.000 1.322 168 H CB 0.171 30.068 29.762 0.225 0.000 1.388 168 H HN 0.505 nan 8.280 nan 0.000 0.538 169 A N 0.608 123.508 122.820 0.133 0.000 2.209 169 A HA -0.020 4.300 4.320 0.000 0.000 0.212 169 A C 2.024 179.594 177.584 -0.024 0.000 1.158 169 A CA 0.348 52.422 52.037 0.061 0.000 0.742 169 A CB -0.324 18.723 19.000 0.078 0.000 0.790 169 A HN 0.287 nan 8.150 nan 0.000 0.472 170 L N -1.918 119.276 121.223 -0.049 0.000 2.418 170 L HA 0.227 4.567 4.340 0.000 0.000 0.218 170 L C 1.849 178.666 176.870 -0.088 0.000 1.125 170 L CA 1.467 56.273 54.840 -0.057 0.000 0.835 170 L CB -0.724 41.309 42.059 -0.043 0.000 0.953 170 L HN 0.593 nan 8.230 nan 0.000 0.454 171 G N -1.956 106.750 108.800 -0.156 0.000 2.318 171 G HA2 -0.105 3.855 3.960 0.000 0.000 0.172 171 G HA3 -0.105 3.855 3.960 0.000 0.000 0.172 171 G C 0.530 175.314 174.900 -0.193 0.000 1.002 171 G CA -0.134 44.865 45.100 -0.169 0.000 0.697 171 G HN 0.535 nan 8.290 nan 0.000 0.483 172 A N 0.848 123.555 122.820 -0.188 0.000 2.511 172 A HA 0.562 4.882 4.320 0.000 0.000 0.242 172 A C 1.508 178.964 177.584 -0.215 0.000 1.069 172 A CA 0.873 52.836 52.037 -0.123 0.000 0.763 172 A CB 0.385 19.364 19.000 -0.034 0.000 1.001 172 A HN 0.286 nan 8.150 nan 0.000 0.498 173 Q N 0.561 120.319 119.800 -0.070 0.000 2.046 173 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 173 Q C -0.567 175.344 176.000 -0.148 0.000 0.975 173 Q CA 1.630 57.383 55.803 -0.084 0.000 0.836 173 Q CB -0.123 28.687 28.738 0.120 0.000 0.896 173 Q HN 0.795 nan 8.270 nan 0.000 0.428 174 Y N -1.232 119.108 120.300 0.068 0.000 2.477 174 Y HA 0.420 4.970 4.550 0.000 0.000 0.347 174 Y C -0.472 175.497 175.900 0.115 0.000 0.981 174 Y CA -1.014 57.141 58.100 0.092 0.000 1.033 174 Y CB 1.914 40.389 38.460 0.026 0.000 1.245 174 Y HN -0.350 nan 8.280 nan 0.000 0.455 175 V N 3.743 123.839 119.914 0.305 0.000 2.495 175 V HA 0.554 4.674 4.120 0.000 0.000 0.298 175 V C -0.811 175.423 176.094 0.234 0.000 1.031 175 V CA -0.910 61.540 62.300 0.249 0.000 0.871 175 V CB 1.774 33.754 31.823 0.261 0.000 0.988 175 V HN 0.529 nan 8.190 nan 0.000 0.432 176 V N 5.807 125.844 119.914 0.204 0.000 2.350 176 V HA 0.435 4.555 4.120 0.000 0.000 0.285 176 V C -0.133 176.037 176.094 0.128 0.000 1.014 176 V CA -0.481 61.934 62.300 0.192 0.000 0.831 176 V CB 1.595 33.597 31.823 0.298 0.000 1.000 176 V HN 0.610 nan 8.190 nan 0.000 0.433 177 I N 4.765 125.381 120.570 0.076 0.000 2.352 177 I HA 0.251 4.421 4.170 0.000 0.000 0.290 177 I C 0.858 176.959 176.117 -0.025 0.000 1.036 177 I CA 0.234 61.552 61.300 0.029 0.000 1.336 177 I CB 1.453 39.462 38.000 0.014 0.000 1.407 177 I HN 0.683 nan 8.210 nan 0.000 0.497 178 T N 2.035 116.559 114.554 -0.050 0.000 2.799 178 T HA 0.616 4.966 4.350 0.000 0.000 0.286 178 T C 0.717 175.369 174.700 -0.081 0.000 0.973 178 T CA -0.396 61.626 62.100 -0.131 0.000 1.035 178 T CB 2.108 70.852 68.868 -0.206 0.000 0.932 178 T HN 0.747 nan 8.240 nan 0.000 0.469 179 G N 1.724 110.465 108.800 -0.099 0.000 2.834 179 G HA2 0.540 4.500 3.960 0.000 0.000 0.204 179 G HA3 0.540 4.500 3.960 0.000 0.000 0.204 179 G C 1.036 175.897 174.900 -0.066 0.000 1.176 179 G CA 0.436 45.495 45.100 -0.067 0.000 0.818 179 G HN 1.416 nan 8.290 nan 0.000 0.638 180 G N 0.326 109.072 108.800 -0.091 0.000 2.652 180 G HA2 -0.113 3.847 3.960 0.000 0.000 0.318 180 G HA3 -0.113 3.847 3.960 0.000 0.000 0.318 180 G C 1.563 176.441 174.900 -0.037 0.000 1.295 180 G CA 1.255 46.312 45.100 -0.071 0.000 0.999 180 G HN 1.416 nan 8.290 nan 0.000 0.548 181 G N -0.389 108.395 108.800 -0.028 0.000 2.479 181 G HA2 -0.078 3.882 3.960 0.000 0.000 0.220 181 G HA3 -0.078 3.882 3.960 0.000 0.000 0.220 181 G C 1.510 176.406 174.900 -0.007 0.000 1.115 181 G CA 1.652 46.742 45.100 -0.016 0.000 0.757 181 G HN 0.727 nan 8.290 nan 0.000 0.560 182 K N -0.647 119.750 120.400 -0.004 0.000 2.404 182 K HA 0.288 4.608 4.320 0.000 0.000 0.194 182 K C 0.171 176.779 176.600 0.013 0.000 1.023 182 K CA -0.297 55.994 56.287 0.006 0.000 1.094 182 K CB 0.335 32.843 32.500 0.013 0.000 0.841 182 K HN 0.167 nan 8.250 nan 0.000 0.523 183 L N 2.161 123.391 121.223 0.011 0.000 2.295 183 L HA 0.230 4.570 4.340 0.000 0.000 0.285 183 L C -0.416 176.488 176.870 0.057 0.000 1.035 183 L CA -0.469 54.387 54.840 0.027 0.000 0.806 183 L CB 1.371 43.430 42.059 0.001 0.000 1.214 183 L HN -0.001 nan 8.230 nan 0.000 0.426 184 K N 4.847 125.284 120.400 0.061 0.000 2.336 184 K HA 0.186 4.506 4.320 0.000 0.000 0.290 184 K C -1.212 175.461 176.600 0.122 0.000 1.067 184 K CA 0.294 56.619 56.287 0.063 0.000 0.962 184 K CB 0.140 32.660 32.500 0.033 0.000 1.008 184 K HN 0.731 nan 8.250 nan 0.000 0.467 185 H N 0.838 119.902 119.070 -0.010 0.000 3.024 185 H HA 0.016 4.572 4.556 0.000 0.000 0.324 185 H C -0.106 175.215 175.328 -0.011 0.000 1.347 185 H CA -0.506 55.537 56.048 -0.009 0.000 1.182 185 H CB 1.512 31.269 29.762 -0.009 0.000 1.889 185 H HN 0.685 nan 8.280 nan 0.000 0.528 186 E N 1.603 121.733 120.200 -0.116 0.000 2.106 186 E HA -0.015 4.335 4.350 0.000 0.000 0.192 186 E C -0.332 176.363 176.600 0.159 0.000 0.984 186 E CA 0.883 57.282 56.400 -0.003 0.000 0.806 186 E CB 0.341 29.976 29.700 -0.109 0.000 0.750 186 E HN 0.366 nan 8.360 nan 0.000 0.458 187 K N -0.388 120.285 120.400 0.454 0.000 2.281 187 K HA 0.506 4.826 4.320 0.000 0.000 0.242 187 K C -1.132 175.506 176.600 0.064 0.000 0.971 187 K CA -0.560 55.858 56.287 0.218 0.000 0.834 187 K CB 1.925 34.527 32.500 0.170 0.000 1.181 187 K HN -0.024 nan 8.250 nan 0.000 0.435 188 A N 1.877 124.695 122.820 -0.004 0.000 2.544 188 A HA 0.289 4.609 4.320 0.000 0.000 0.301 188 A C 0.040 177.558 177.584 -0.110 0.000 1.368 188 A CA -0.480 51.523 52.037 -0.057 0.000 1.045 188 A CB -0.845 18.133 19.000 -0.037 0.000 1.129 188 A HN 0.431 nan 8.150 nan 0.000 0.540 189 V N 0.453 120.250 119.914 -0.195 0.000 2.483 189 V HA 0.750 4.870 4.120 0.000 0.000 0.295 189 V C -0.769 175.228 176.094 -0.162 0.000 1.035 189 V CA -0.984 61.185 62.300 -0.219 0.000 0.896 189 V CB 1.756 33.329 31.823 -0.416 0.000 0.986 189 V HN 0.649 nan 8.190 nan 0.000 0.447 190 D N 2.273 122.605 120.400 -0.114 0.000 2.547 190 D HA 0.648 5.288 4.640 0.000 0.000 0.231 190 D C -1.135 175.150 176.300 -0.027 0.000 1.099 190 D CA -0.358 53.586 54.000 -0.093 0.000 0.901 190 D CB 2.689 43.401 40.800 -0.146 0.000 1.478 190 D HN 0.498 nan 8.370 nan 0.000 0.471 191 V N 1.744 121.660 119.914 0.004 0.000 2.378 191 V HA 0.277 4.397 4.120 0.000 0.000 0.288 191 V C -0.531 175.629 176.094 0.110 0.000 1.016 191 V CA -0.789 61.540 62.300 0.048 0.000 0.840 191 V CB 1.547 33.382 31.823 0.019 0.000 0.994 191 V HN 0.331 nan 8.190 nan 0.000 0.431 192 L N 6.073 127.389 121.223 0.155 0.000 2.295 192 L HA 0.678 5.018 4.340 0.000 0.000 0.285 192 L C -1.340 175.687 176.870 0.262 0.000 1.035 192 L CA -0.268 54.694 54.840 0.204 0.000 0.806 192 L CB 1.236 43.412 42.059 0.195 0.000 1.214 192 L HN 0.624 nan 8.230 nan 0.000 0.426 193 Y N 4.118 124.477 120.300 0.098 0.000 2.331 193 Y HA 0.495 5.045 4.550 0.000 0.000 0.326 193 Y C -0.742 175.154 175.900 -0.008 0.000 1.020 193 Y CA -1.117 57.000 58.100 0.029 0.000 1.136 193 Y CB 0.979 39.437 38.460 -0.004 0.000 1.157 193 Y HN 0.879 nan 8.280 nan 0.000 0.444 194 D N 2.042 122.142 120.400 -0.500 0.000 2.453 194 D HA 0.287 4.927 4.640 0.000 0.000 0.282 194 D C 1.552 177.131 176.300 -1.201 0.000 1.222 194 D CA -0.029 53.555 54.000 -0.693 0.000 1.079 194 D CB 0.002 40.521 40.800 -0.468 0.000 1.128 194 D HN 0.604 nan 8.370 nan 0.000 0.568 195 G N -1.484 106.792 108.800 -0.873 0.000 2.498 195 G HA2 -0.171 3.789 3.960 0.000 0.000 0.219 195 G HA3 -0.171 3.789 3.960 0.000 0.000 0.219 195 G C 0.905 175.369 174.900 -0.727 0.000 1.119 195 G CA 0.715 45.268 45.100 -0.911 0.000 0.766 195 G HN 0.555 nan 8.290 nan 0.000 0.552 196 E N -1.108 118.721 120.200 -0.620 0.000 2.419 196 E HA 0.154 4.504 4.350 0.000 0.000 0.197 196 E C 0.743 177.272 176.600 -0.119 0.000 0.920 196 E CA 0.727 56.961 56.400 -0.275 0.000 1.085 196 E CB 0.580 30.181 29.700 -0.165 0.000 1.084 196 E HN 0.323 nan 8.360 nan 0.000 0.490 197 T N -1.030 113.446 114.554 -0.131 0.000 2.900 197 T HA 0.741 5.091 4.350 0.000 0.000 0.295 197 T C -0.787 174.060 174.700 0.245 0.000 1.044 197 T CA -0.964 61.200 62.100 0.108 0.000 0.995 197 T CB 2.021 70.924 68.868 0.059 0.000 1.072 197 T HN 0.146 nan 8.240 nan 0.000 0.473 198 A N 1.910 124.924 122.820 0.323 0.000 2.289 198 A HA 0.654 4.974 4.320 0.000 0.000 0.298 198 A C 0.069 177.749 177.584 0.161 0.000 1.208 198 A CA -0.656 51.552 52.037 0.285 0.000 0.845 198 A CB 0.340 19.410 19.000 0.115 0.000 1.125 198 A HN 0.943 nan 8.150 nan 0.000 0.517 199 E N 2.345 122.643 120.200 0.163 0.000 2.187 199 E HA 0.510 4.860 4.350 0.000 0.000 0.268 199 E C -1.507 175.160 176.600 0.113 0.000 0.896 199 E CA -0.589 55.892 56.400 0.134 0.000 0.766 199 E CB 1.657 31.460 29.700 0.173 0.000 1.142 199 E HN 0.379 nan 8.360 nan 0.000 0.408 200 V N 6.342 126.302 119.914 0.077 0.000 2.334 200 V HA 0.210 4.330 4.120 0.000 0.000 0.267 200 V C 0.080 176.202 176.094 0.047 0.000 1.040 200 V CA -0.469 61.859 62.300 0.046 0.000 0.866 200 V CB 0.432 32.269 31.823 0.023 0.000 1.019 200 V HN 0.598 nan 8.190 nan 0.000 0.468 201 L N 6.068 127.326 121.223 0.057 0.000 2.331 201 L HA 0.546 4.886 4.340 0.000 0.000 0.278 201 L C 0.485 177.360 176.870 0.009 0.000 1.106 201 L CA -0.075 54.805 54.840 0.065 0.000 0.824 201 L CB 0.579 42.713 42.059 0.125 0.000 1.142 201 L HN 0.759 nan 8.230 nan 0.000 0.443 202 E N 2.220 122.426 120.200 0.010 0.000 2.256 202 E HA 0.780 5.130 4.350 0.000 0.000 0.267 202 E C -1.302 175.303 176.600 0.007 0.000 0.892 202 E CA -0.814 55.583 56.400 -0.006 0.000 0.775 202 E CB 2.284 31.989 29.700 0.008 0.000 1.207 202 E HN 0.453 nan 8.360 nan 0.000 0.420 203 S N 0.525 116.226 115.700 0.002 0.000 2.607 203 S HA 0.161 4.631 4.470 0.000 0.000 0.273 203 S C -1.186 173.421 174.600 0.012 0.000 1.148 203 S CA -0.894 57.313 58.200 0.011 0.000 0.833 203 S CB 1.612 64.821 63.200 0.015 0.000 1.130 203 S HN 0.695 nan 8.310 nan 0.000 0.470 204 E N 1.641 121.849 120.200 0.013 0.000 2.529 204 E HA -0.039 4.311 4.350 0.000 0.000 0.259 204 E C -0.569 176.036 176.600 0.008 0.000 0.966 204 E CA 0.252 56.660 56.400 0.013 0.000 0.937 204 E CB 0.342 30.048 29.700 0.009 0.000 0.923 204 E HN 0.353 nan 8.360 nan 0.000 0.468 205 M N 4.901 124.509 119.600 0.013 0.000 2.184 205 M HA 0.135 4.615 4.480 0.000 0.000 0.351 205 M C -0.533 175.765 176.300 -0.003 0.000 1.395 205 M CA -0.224 55.080 55.300 0.006 0.000 1.117 205 M CB 0.177 32.787 32.600 0.017 0.000 1.708 205 M HN 0.442 nan 8.290 nan 0.000 0.468 206 I N 3.509 124.072 120.570 -0.011 0.000 2.342 206 I HA 0.049 4.219 4.170 0.000 0.000 0.291 206 I C 0.375 176.474 176.117 -0.031 0.000 1.010 206 I CA -0.126 61.164 61.300 -0.016 0.000 1.308 206 I CB 0.766 38.759 38.000 -0.011 0.000 1.400 206 I HN 0.471 nan 8.210 nan 0.000 0.488 207 D N 4.778 125.157 120.400 -0.035 0.000 2.416 207 D HA 0.262 4.902 4.640 0.000 0.000 0.240 207 D C -0.470 175.773 176.300 -0.095 0.000 1.250 207 D CA 0.452 54.418 54.000 -0.056 0.000 0.967 207 D CB 0.249 41.022 40.800 -0.045 0.000 1.059 207 D HN 0.502 nan 8.370 nan 0.000 0.512 208 T N 2.705 117.179 114.554 -0.132 0.000 3.047 208 T HA 0.385 4.735 4.350 0.000 0.000 0.340 208 T C -2.408 172.120 174.700 -0.287 0.000 1.421 208 T CA -1.095 60.855 62.100 -0.250 0.000 1.090 208 T CB 1.548 70.313 68.868 -0.172 0.000 1.292 208 T HN 0.088 nan 8.240 nan 0.000 0.480 209 P HA 0.275 nan 4.420 nan 0.000 0.262 209 P C -0.540 176.659 177.300 -0.169 0.000 1.304 209 P CA -0.037 62.873 63.100 -0.317 0.000 0.859 209 P CB -0.063 31.444 31.700 -0.322 0.000 1.310 210 Y N 1.532 121.813 120.300 -0.031 0.000 2.736 210 Y HA 0.278 4.828 4.550 0.000 0.000 0.339 210 Y C 1.262 177.136 175.900 -0.042 0.000 1.301 210 Y CA -0.769 57.299 58.100 -0.053 0.000 1.676 210 Y CB -0.729 37.673 38.460 -0.095 0.000 1.725 210 Y HN -0.036 nan 8.280 nan 0.000 0.466 211 T N -4.111 110.516 114.554 0.121 0.000 3.252 211 T HA 0.105 4.455 4.350 0.000 0.000 0.286 211 T C -0.031 174.730 174.700 0.102 0.000 1.013 211 T CA -0.489 61.655 62.100 0.073 0.000 0.914 211 T CB -0.807 68.080 68.868 0.033 0.000 1.131 211 T HN 0.386 nan 8.240 nan 0.000 0.529 212 H N 1.534 120.631 119.070 0.046 0.000 3.070 212 H HA 0.416 4.972 4.556 0.000 0.000 0.313 212 H C 1.604 176.967 175.328 0.058 0.000 0.997 212 H CA 1.527 57.613 56.048 0.064 0.000 1.438 212 H CB -0.186 29.624 29.762 0.080 0.000 1.455 212 H HN 0.495 nan 8.280 nan 0.000 0.575 213 G N 2.687 111.252 108.800 -0.391 0.000 2.184 213 G HA2 -0.357 3.603 3.960 0.000 0.000 0.264 213 G HA3 -0.357 3.603 3.960 0.000 0.000 0.264 213 G C 1.336 176.212 174.900 -0.041 0.000 0.975 213 G CA 0.621 45.572 45.100 -0.249 0.000 0.642 213 G HN 1.007 nan 8.290 nan 0.000 0.536 214 A N 0.303 123.117 122.820 -0.011 0.000 1.873 214 A HA 0.208 4.528 4.320 0.000 0.000 0.218 214 A C 2.874 180.518 177.584 0.101 0.000 1.193 214 A CA 2.551 54.614 52.037 0.043 0.000 0.629 214 A CB -1.176 17.840 19.000 0.028 0.000 0.826 214 A HN 1.665 nan 8.150 nan 0.000 0.447 215 G N -1.451 107.397 108.800 0.080 0.000 2.432 215 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 215 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 215 G C 1.546 176.534 174.900 0.148 0.000 1.135 215 G CA 1.280 46.459 45.100 0.131 0.000 0.767 215 G HN 0.538 nan 8.290 nan 0.000 0.550 216 C N 0.302 119.647 119.300 0.076 0.000 2.466 216 C HA 0.028 4.488 4.460 0.000 0.000 0.278 216 C C 3.240 178.256 174.990 0.044 0.000 1.288 216 C CA 1.484 60.525 59.018 0.037 0.000 1.722 216 C CB -0.862 26.871 27.740 -0.012 0.000 2.017 216 C HN 0.445 nan 8.230 nan 0.000 0.488 217 T N 1.003 115.624 114.554 0.112 0.000 2.652 217 T HA -0.199 4.151 4.350 0.000 0.000 0.267 217 T C 1.503 176.305 174.700 0.169 0.000 1.039 217 T CA 1.831 64.038 62.100 0.179 0.000 1.153 217 T CB -0.526 68.505 68.868 0.272 0.000 0.863 217 T HN 0.512 nan 8.240 nan 0.000 0.428 218 F N 2.809 122.807 119.950 0.080 0.000 2.065 218 F HA -0.225 4.302 4.527 0.000 0.000 0.298 218 F C 2.658 178.476 175.800 0.029 0.000 1.112 218 F CA 1.878 59.921 58.000 0.071 0.000 1.212 218 F CB -0.698 38.341 39.000 0.064 0.000 0.975 218 F HN 0.234 nan 8.300 nan 0.000 0.476 219 S N 0.478 116.140 115.700 -0.064 0.000 2.402 219 S HA -0.084 4.386 4.470 0.000 0.000 0.229 219 S C 2.258 176.770 174.600 -0.146 0.000 1.021 219 S CA 0.724 58.825 58.200 -0.164 0.000 0.974 219 S CB -1.233 61.968 63.200 0.002 0.000 0.800 219 S HN 0.485 nan 8.310 nan 0.000 0.484 220 A N 2.429 125.172 122.820 -0.128 0.000 1.877 220 A HA 0.250 4.570 4.320 0.000 0.000 0.216 220 A C 2.588 180.123 177.584 -0.082 0.000 1.186 220 A CA 1.874 53.813 52.037 -0.163 0.000 0.620 220 A CB -1.593 17.156 19.000 -0.418 0.000 0.822 220 A HN 0.871 nan 8.150 nan 0.000 0.443 221 A N -0.505 122.179 122.820 -0.227 0.000 1.883 221 A HA -0.062 4.258 4.320 0.000 0.000 0.217 221 A C 2.255 179.684 177.584 -0.259 0.000 1.186 221 A CA 2.004 53.849 52.037 -0.320 0.000 0.624 221 A CB -1.087 17.706 19.000 -0.344 0.000 0.822 221 A HN 0.436 nan 8.150 nan 0.000 0.444 222 V N -0.168 119.537 119.914 -0.347 0.000 2.287 222 V HA -0.262 3.858 4.120 0.000 0.000 0.248 222 V C 2.761 178.746 176.094 -0.181 0.000 1.053 222 V CA 2.556 64.667 62.300 -0.315 0.000 1.027 222 V CB -1.440 30.135 31.823 -0.413 0.000 0.646 222 V HN 0.634 nan 8.190 nan 0.000 0.447 223 T N 0.467 114.964 114.554 -0.095 0.000 2.720 223 T HA -0.212 4.138 4.350 0.000 0.000 0.268 223 T C 2.053 176.707 174.700 -0.076 0.000 1.037 223 T CA 1.742 63.827 62.100 -0.025 0.000 1.144 223 T CB -0.499 68.453 68.868 0.140 0.000 0.864 223 T HN 0.587 nan 8.240 nan 0.000 0.444 224 A N 1.356 124.169 122.820 -0.012 0.000 1.877 224 A HA -0.122 4.198 4.320 0.000 0.000 0.216 224 A C 2.256 179.756 177.584 -0.141 0.000 1.186 224 A CA 1.895 53.872 52.037 -0.100 0.000 0.620 224 A CB -0.675 18.341 19.000 0.028 0.000 0.822 224 A HN 0.423 nan 8.150 nan 0.000 0.443 225 E N 0.043 120.162 120.200 -0.134 0.000 2.077 225 E HA -0.125 4.225 4.350 0.000 0.000 0.193 225 E C 1.886 178.388 176.600 -0.163 0.000 0.989 225 E CA 1.128 57.446 56.400 -0.138 0.000 0.800 225 E CB -0.385 29.238 29.700 -0.128 0.000 0.746 225 E HN 0.596 nan 8.360 nan 0.000 0.452 226 L N -0.358 120.765 121.223 -0.168 0.000 2.127 226 L HA -0.195 4.145 4.340 0.000 0.000 0.211 226 L C 2.339 179.094 176.870 -0.191 0.000 1.089 226 L CA 1.147 55.885 54.840 -0.171 0.000 0.757 226 L CB -0.474 41.492 42.059 -0.155 0.000 0.899 226 L HN 0.182 nan 8.230 nan 0.000 0.434 227 A N -0.237 122.458 122.820 -0.207 0.000 2.014 227 A HA -0.150 4.170 4.320 0.000 0.000 0.218 227 A C 2.129 179.471 177.584 -0.403 0.000 1.163 227 A CA 1.179 53.081 52.037 -0.225 0.000 0.652 227 A CB -0.209 18.663 19.000 -0.214 0.000 0.808 227 A HN 0.303 nan 8.150 nan 0.000 0.449 228 K N -1.347 118.782 120.400 -0.452 0.000 2.444 228 K HA 0.249 4.569 4.320 0.000 0.000 0.193 228 K C 1.009 177.300 176.600 -0.516 0.000 1.024 228 K CA 0.496 56.351 56.287 -0.721 0.000 1.077 228 K CB 0.064 32.377 32.500 -0.312 0.000 0.833 228 K HN 0.602 nan 8.250 nan 0.000 0.517 229 G N 0.553 109.149 108.800 -0.340 0.000 2.176 229 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 229 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 229 G C 0.282 175.100 174.900 -0.135 0.000 0.986 229 G CA -0.136 44.844 45.100 -0.200 0.000 0.643 229 G HN 0.442 nan 8.290 nan 0.000 0.522 230 A N 0.487 123.223 122.820 -0.140 0.000 2.507 230 A HA 0.488 4.808 4.320 0.000 0.000 0.235 230 A C 0.782 178.295 177.584 -0.119 0.000 1.070 230 A CA 0.392 52.363 52.037 -0.109 0.000 0.768 230 A CB 0.259 19.194 19.000 -0.108 0.000 1.011 230 A HN 0.421 nan 8.150 nan 0.000 0.502 231 E N 1.168 121.306 120.200 -0.103 0.000 2.404 231 E HA 0.096 4.446 4.350 0.000 0.000 0.261 231 E C 1.524 178.000 176.600 -0.207 0.000 1.074 231 E CA -0.203 56.121 56.400 -0.126 0.000 0.917 231 E CB 0.495 30.144 29.700 -0.085 0.000 0.965 231 E HN 0.378 nan 8.360 nan 0.000 0.433 232 V N 3.232 122.969 119.914 -0.295 0.000 2.231 232 V HA -0.333 3.787 4.120 0.000 0.000 0.248 232 V C 2.231 178.039 176.094 -0.476 0.000 1.054 232 V CA 2.168 64.183 62.300 -0.475 0.000 1.015 232 V CB -0.485 30.794 31.823 -0.906 0.000 0.638 232 V HN 0.644 nan 8.190 nan 0.000 0.444 233 K N -0.475 119.649 120.400 -0.459 0.000 2.057 233 K HA -0.237 4.083 4.320 0.000 0.000 0.207 233 K C 2.290 178.432 176.600 -0.763 0.000 1.049 233 K CA 1.698 57.644 56.287 -0.569 0.000 0.931 233 K CB -0.272 32.019 32.500 -0.349 0.000 0.714 233 K HN 0.559 nan 8.250 nan 0.000 0.440 234 E N 0.701 120.696 120.200 -0.341 0.000 2.049 234 E HA -0.268 4.083 4.350 0.000 0.000 0.198 234 E C 1.957 178.471 176.600 -0.143 0.000 1.007 234 E CA 1.441 57.772 56.400 -0.115 0.000 0.809 234 E CB -0.076 29.602 29.700 -0.037 0.000 0.749 234 E HN 0.334 nan 8.360 nan 0.000 0.450 235 A N 1.036 123.735 122.820 -0.202 0.000 1.877 235 A HA -0.183 4.137 4.320 0.000 0.000 0.216 235 A C 2.202 179.678 177.584 -0.180 0.000 1.186 235 A CA 1.566 53.498 52.037 -0.174 0.000 0.620 235 A CB -0.721 18.155 19.000 -0.206 0.000 0.822 235 A HN 0.337 nan 8.150 nan 0.000 0.443 236 I N -1.526 118.884 120.570 -0.266 0.000 2.151 236 I HA -0.359 3.811 4.170 0.000 0.000 0.243 236 I C 2.486 178.616 176.117 0.022 0.000 1.080 236 I CA 1.869 63.065 61.300 -0.174 0.000 1.339 236 I CB -0.649 37.234 38.000 -0.194 0.000 1.039 236 I HN 0.489 nan 8.210 nan 0.000 0.409 237 Y N 0.672 121.012 120.300 0.066 0.000 2.097 237 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 237 Y C 2.773 178.732 175.900 0.098 0.000 1.152 237 Y CA 0.685 58.837 58.100 0.088 0.000 1.136 237 Y CB -0.652 37.842 38.460 0.057 0.000 0.975 237 Y HN 0.152 nan 8.280 nan 0.000 0.498 238 A N 0.516 123.460 122.820 0.207 0.000 1.948 238 A HA -0.250 4.070 4.320 0.000 0.000 0.220 238 A C 2.384 180.073 177.584 0.174 0.000 1.177 238 A CA 2.037 54.167 52.037 0.154 0.000 0.636 238 A CB -1.179 17.867 19.000 0.078 0.000 0.815 238 A HN 0.485 nan 8.150 nan 0.000 0.449 239 A N -0.395 122.494 122.820 0.115 0.000 1.897 239 A HA -0.075 4.245 4.320 0.000 0.000 0.215 239 A C 2.049 179.864 177.584 0.384 0.000 1.181 239 A CA 2.174 54.279 52.037 0.114 0.000 0.620 239 A CB -0.386 18.454 19.000 -0.268 0.000 0.821 239 A HN 0.459 nan 8.150 nan 0.000 0.443 240 K N 0.464 121.133 120.400 0.448 0.000 2.063 240 K HA -0.175 4.145 4.320 0.000 0.000 0.208 240 K C 1.927 178.692 176.600 0.274 0.000 1.048 240 K CA 2.053 58.586 56.287 0.410 0.000 0.928 240 K CB -0.315 32.385 32.500 0.333 0.000 0.713 240 K HN 0.583 nan 8.250 nan 0.000 0.442 241 E N -1.004 119.344 120.200 0.247 0.000 2.051 241 E HA -0.198 4.152 4.350 0.000 0.000 0.192 241 E C 1.871 178.584 176.600 0.189 0.000 0.991 241 E CA 1.228 57.739 56.400 0.183 0.000 0.799 241 E CB -0.243 29.558 29.700 0.167 0.000 0.748 241 E HN 0.363 nan 8.360 nan 0.000 0.449 242 F N 1.416 121.434 119.950 0.113 0.000 2.043 242 F HA -0.264 4.263 4.527 0.000 0.000 0.297 242 F C 2.062 177.919 175.800 0.095 0.000 1.121 242 F CA 2.157 60.217 58.000 0.100 0.000 1.199 242 F CB -0.231 38.828 39.000 0.099 0.000 0.968 242 F HN 0.057 nan 8.300 nan 0.000 0.478 243 I N -1.363 119.390 120.570 0.304 0.000 2.394 243 I HA -0.164 4.006 4.170 0.000 0.000 0.251 243 I C 2.143 178.277 176.117 0.029 0.000 1.136 243 I CA 1.507 62.898 61.300 0.153 0.000 1.425 243 I CB -1.856 36.280 38.000 0.227 0.000 1.079 243 I HN 0.012 nan 8.210 nan 0.000 0.425 244 T N 1.458 116.043 114.554 0.052 0.000 2.597 244 T HA -0.274 4.076 4.350 0.000 0.000 0.267 244 T C 2.161 176.844 174.700 -0.028 0.000 1.053 244 T CA 2.325 64.434 62.100 0.014 0.000 1.165 244 T CB -0.707 68.180 68.868 0.032 0.000 0.863 244 T HN 0.557 nan 8.240 nan 0.000 0.427 245 A N 1.386 124.169 122.820 -0.061 0.000 1.883 245 A HA 0.065 4.385 4.320 0.000 0.000 0.217 245 A C 2.649 180.151 177.584 -0.135 0.000 1.186 245 A CA 2.144 54.119 52.037 -0.103 0.000 0.624 245 A CB -1.181 17.730 19.000 -0.148 0.000 0.822 245 A HN 0.551 nan 8.150 nan 0.000 0.444 246 A N -0.463 122.228 122.820 -0.214 0.000 1.930 246 A HA -0.007 4.313 4.320 0.000 0.000 0.217 246 A C 2.117 179.633 177.584 -0.114 0.000 1.175 246 A CA 1.422 53.325 52.037 -0.223 0.000 0.627 246 A CB -0.546 18.256 19.000 -0.330 0.000 0.815 246 A HN 0.496 nan 8.150 nan 0.000 0.443 247 I N -0.585 119.942 120.570 -0.072 0.000 2.202 247 I HA -0.242 3.928 4.170 0.000 0.000 0.242 247 I C 2.480 178.596 176.117 -0.002 0.000 1.091 247 I CA 1.669 62.952 61.300 -0.028 0.000 1.368 247 I CB -0.214 37.776 38.000 -0.017 0.000 1.058 247 I HN 0.318 nan 8.210 nan 0.000 0.410 248 K N 0.793 121.187 120.400 -0.010 0.000 2.160 248 K HA -0.205 4.115 4.320 0.000 0.000 0.206 248 K C 1.151 177.770 176.600 0.031 0.000 1.047 248 K CA 1.453 57.743 56.287 0.006 0.000 0.930 248 K CB 0.126 32.623 32.500 -0.006 0.000 0.720 248 K HN 0.266 nan 8.250 nan 0.000 0.450 249 E N 0.862 121.082 120.200 0.033 0.000 2.499 249 E HA 0.012 4.362 4.350 0.000 0.000 0.199 249 E C 0.112 176.815 176.600 0.172 0.000 1.016 249 E CA -0.013 56.435 56.400 0.080 0.000 0.933 249 E CB 0.788 30.518 29.700 0.050 0.000 1.050 249 E HN 0.289 nan 8.360 nan 0.000 0.462 250 S N 1.021 116.800 115.700 0.133 0.000 2.580 250 S HA 0.397 4.867 4.470 0.000 0.000 0.266 250 S C 0.125 174.864 174.600 0.233 0.000 1.354 250 S CA -0.476 57.788 58.200 0.106 0.000 1.008 250 S CB 0.248 63.488 63.200 0.068 0.000 0.898 250 S HN 0.201 nan 8.310 nan 0.000 0.555 251 F N -3.031 116.908 119.950 -0.019 0.000 2.741 251 F HA 0.818 5.345 4.527 -0.000 0.000 0.313 251 F C -3.430 171.965 175.800 -0.675 0.000 1.153 251 F CA -2.639 55.219 58.000 -0.238 0.000 0.931 251 F CB 0.554 39.478 39.000 -0.126 0.000 1.335 251 F HN 0.383 nan 8.300 nan 0.000 0.460 252 P HA 0.421 nan 4.420 nan 0.000 0.286 252 P C -0.082 177.113 177.300 -0.175 0.000 1.261 252 P CA -0.399 62.282 63.100 -0.698 0.000 0.821 252 P CB 2.176 33.527 31.700 -0.581 0.000 1.013 253 L N 0.781 121.884 121.223 -0.200 0.000 2.286 253 L HA 0.131 4.471 4.340 0.000 0.000 0.203 253 L C 0.860 177.661 176.870 -0.115 0.000 1.068 253 L CA 1.040 55.845 54.840 -0.059 0.000 0.811 253 L CB -0.150 41.884 42.059 -0.042 0.000 0.989 253 L HN 0.572 nan 8.230 nan 0.000 0.467 254 N N -2.569 115.996 118.700 -0.224 0.000 3.526 254 N HA -0.047 4.694 4.740 0.000 0.000 0.328 254 N C -0.044 175.263 175.510 -0.339 0.000 1.601 254 N CA -0.564 52.326 53.050 -0.267 0.000 0.834 254 N CB -0.119 38.173 38.487 -0.326 0.000 1.983 254 N HN -0.118 nan 8.380 nan 0.000 0.579 255 Q N -0.667 118.850 119.800 -0.470 0.000 2.472 255 Q HA 0.017 4.357 4.340 0.000 0.000 0.208 255 Q C -0.046 175.591 176.000 -0.604 0.000 0.958 255 Q CA 1.130 56.619 55.803 -0.524 0.000 0.932 255 Q CB -0.319 28.078 28.738 -0.570 0.000 1.007 255 Q HN 0.768 nan 8.270 nan 0.000 0.508 256 Y N -0.493 119.564 120.300 -0.405 0.000 2.524 256 Y HA 0.371 4.921 4.550 0.000 0.000 0.270 256 Y C 0.805 176.510 175.900 -0.325 0.000 1.094 256 Y CA -0.200 57.654 58.100 -0.410 0.000 1.276 256 Y CB 1.387 39.387 38.460 -0.767 0.000 1.130 256 Y HN -0.025 nan 8.280 nan 0.000 0.536 257 V N -0.304 119.472 119.914 -0.230 0.000 3.012 257 V HA 0.844 4.965 4.120 0.000 0.000 0.307 257 V C -0.945 175.045 176.094 -0.172 0.000 1.166 257 V CA -0.625 61.580 62.300 -0.159 0.000 0.974 257 V CB 1.984 33.687 31.823 -0.199 0.000 1.040 257 V HN 0.096 nan 8.190 nan 0.000 0.428 258 G N 6.124 114.871 108.800 -0.087 0.000 2.744 258 G HA2 0.701 4.661 3.960 0.000 0.000 0.286 258 G HA3 0.701 4.661 3.960 0.000 0.000 0.286 258 G C -3.328 171.489 174.900 -0.137 0.000 1.497 258 G CA -1.119 43.808 45.100 -0.289 0.000 1.070 258 G HN 0.580 nan 8.290 nan 0.000 0.539 259 P HA 0.357 nan 4.420 nan 0.000 0.279 259 P C 0.564 177.686 177.300 -0.296 0.000 1.276 259 P CA -0.205 62.799 63.100 -0.160 0.000 0.801 259 P CB 1.281 32.904 31.700 -0.128 0.000 1.127 260 T N -2.723 111.709 114.554 -0.203 0.000 2.849 260 T HA 0.277 4.627 4.350 0.000 0.000 0.284 260 T C 0.016 174.561 174.700 -0.259 0.000 1.004 260 T CA -0.664 61.295 62.100 -0.235 0.000 1.021 260 T CB 0.466 69.188 68.868 -0.243 0.000 1.013 260 T HN 0.380 nan 8.240 nan 0.000 0.527 261 K N 0.607 120.930 120.400 -0.129 0.000 2.299 261 K HA 0.245 4.565 4.320 0.000 0.000 0.268 261 K C 0.293 176.840 176.600 -0.089 0.000 1.075 261 K CA -0.596 55.716 56.287 0.043 0.000 0.936 261 K CB 0.143 32.758 32.500 0.192 0.000 1.228 261 K HN 0.770 nan 8.250 nan 0.000 0.454 262 H N 0.479 119.595 119.070 0.077 0.000 2.387 262 H HA -0.137 4.419 4.556 0.000 0.000 0.299 262 H C 1.783 177.114 175.328 0.005 0.000 1.090 262 H CA 2.177 58.275 56.048 0.083 0.000 1.332 262 H CB 0.357 30.255 29.762 0.227 0.000 1.386 262 H HN 0.670 nan 8.280 nan 0.000 0.516 263 S N 0.220 116.014 115.700 0.157 0.000 2.555 263 S HA 0.054 4.524 4.470 0.000 0.000 0.230 263 S C 2.250 176.854 174.600 0.006 0.000 0.978 263 S CA 0.277 58.536 58.200 0.098 0.000 0.934 263 S CB -0.197 63.065 63.200 0.102 0.000 0.766 263 S HN 0.496 nan 8.310 nan 0.000 0.533 264 A N 2.840 125.620 122.820 -0.067 0.000 1.859 264 A HA -0.102 4.218 4.320 0.000 0.000 0.218 264 A C 2.157 179.683 177.584 -0.097 0.000 1.209 264 A CA 1.881 53.865 52.037 -0.090 0.000 0.639 264 A CB -1.276 17.645 19.000 -0.133 0.000 0.835 264 A HN 0.540 nan 8.150 nan 0.000 0.450 265 L N -0.137 120.973 121.223 -0.190 0.000 2.021 265 L HA -0.234 4.106 4.340 0.000 0.000 0.215 265 L C 2.554 179.424 176.870 -0.001 0.000 1.074 265 L CA 2.728 57.507 54.840 -0.100 0.000 0.760 265 L CB -0.696 41.290 42.059 -0.122 0.000 0.889 265 L HN 0.544 nan 8.230 nan 0.000 0.433 266 R N -0.888 119.631 120.500 0.032 0.000 2.070 266 R HA -0.149 4.191 4.340 0.000 0.000 0.233 266 R C 2.318 178.640 176.300 0.038 0.000 1.137 266 R CA 1.948 58.086 56.100 0.063 0.000 0.945 266 R CB -0.366 29.990 30.300 0.093 0.000 0.845 266 R HN 0.452 nan 8.270 nan 0.000 0.430 267 L N 0.758 121.995 121.223 0.024 0.000 2.217 267 L HA -0.073 4.267 4.340 0.000 0.000 0.211 267 L C 1.164 178.041 176.870 0.011 0.000 1.107 267 L CA 0.384 55.235 54.840 0.017 0.000 0.783 267 L CB -0.452 41.615 42.059 0.013 0.000 0.919 267 L HN 0.264 nan 8.230 nan 0.000 0.442 268 N N 0.000 118.703 118.700 0.004 0.000 1.763 268 N HA 0.000 4.740 4.740 0.000 0.000 0.220 268 N CA 0.000 53.051 53.050 0.002 0.000 0.885 268 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667