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 1xev_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHHWGYGKHN GPEHWHKDFP IAKGERQSPV DIDTHTAKYD PSLKPLSVSY DATA SEQUENCE DQATSLRILN NGHAFNVEFD DSQDKAVLKG GPLDGTYRLI QFHFHWGSLD DATA SEQUENCE GQGSEHTVDK KKYAAELHLV HWNTXKYGDF GKAVQQPDGL AVLGIFLKVG DATA SEQUENCE SAKPGLQKVV DVLDSIKTKG KSADFTNFDP RGLLPESLDY WTYPGSLTTP DATA SEQUENCE PLLECVTWIV LKEPISVSSE QVLKFRKLNF NGEGEPEELM VDNWRPAQPL DATA SEQUENCE KNRQIKASFK 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 0.000 174.513 174.600 -0.145 0.000 1.055 2 S CA 0.000 58.095 58.200 -0.175 0.000 1.107 2 S CB 0.000 63.081 63.200 -0.198 0.000 0.593 3 H N 1.671 120.503 119.070 -0.396 0.000 2.562 3 H HA 0.364 4.920 4.556 -0.001 0.000 0.230 3 H C -0.704 174.488 175.328 -0.226 0.000 1.415 3 H CA -0.134 55.761 56.048 -0.255 0.000 1.454 3 H CB -0.112 29.559 29.762 -0.152 0.000 1.716 3 H HN 0.597 nan 8.280 nan 0.000 0.538 4 H N 0.894 119.863 119.070 -0.167 0.000 2.546 4 H HA 0.032 4.587 4.556 -0.001 0.000 0.365 4 H C 0.592 175.784 175.328 -0.227 0.000 1.220 4 H CA -0.232 55.726 56.048 -0.149 0.000 1.386 4 H CB 0.592 30.233 29.762 -0.202 0.000 1.510 4 H HN 0.608 nan 8.280 nan 0.000 0.591 5 W N 0.743 122.042 121.300 -0.002 0.000 2.123 5 W HA 0.432 5.092 4.660 -0.001 0.000 0.351 5 W C -0.286 176.139 176.519 -0.157 0.000 1.292 5 W CA -0.163 57.129 57.345 -0.089 0.000 1.263 5 W CB -0.173 29.129 29.460 -0.263 0.000 1.165 5 W HN 0.657 nan 8.180 nan 0.000 0.590 6 G N 1.154 110.011 108.800 0.095 0.000 2.588 6 G HA2 0.357 4.317 3.960 -0.001 0.000 0.281 6 G HA3 0.357 4.317 3.960 -0.001 0.000 0.281 6 G C -1.835 172.999 174.900 -0.109 0.000 1.223 6 G CA -0.710 44.249 45.100 -0.235 0.000 0.871 6 G HN 0.444 nan 8.290 nan 0.000 0.492 7 Y N 0.914 121.186 120.300 -0.047 0.000 2.682 7 Y HA 0.464 5.014 4.550 -0.001 0.000 0.251 7 Y C 1.511 177.343 175.900 -0.112 0.000 1.172 7 Y CA -0.210 57.870 58.100 -0.034 0.000 1.186 7 Y CB 0.985 39.424 38.460 -0.035 0.000 1.216 7 Y HN 0.652 nan 8.280 nan 0.000 0.540 8 G N -0.076 108.709 108.800 -0.025 0.000 2.580 8 G HA2 0.146 4.106 3.960 -0.001 0.000 0.278 8 G HA3 0.146 4.106 3.960 -0.001 0.000 0.278 8 G C 0.802 175.691 174.900 -0.019 0.000 1.212 8 G CA -0.349 44.739 45.100 -0.019 0.000 0.939 8 G HN 0.077 nan 8.290 nan 0.000 0.513 9 K N -0.990 119.394 120.400 -0.027 0.000 2.152 9 K HA -0.098 4.222 4.320 -0.001 0.000 0.206 9 K C 1.719 178.169 176.600 -0.251 0.000 1.048 9 K CA 1.625 57.826 56.287 -0.142 0.000 0.933 9 K CB -0.204 32.177 32.500 -0.198 0.000 0.721 9 K HN 0.636 nan 8.250 nan 0.000 0.447 10 H N -1.747 117.300 119.070 -0.038 0.000 2.652 10 H HA 0.209 4.765 4.556 -0.001 0.000 0.274 10 H C -0.120 174.894 175.328 -0.524 0.000 1.021 10 H CA 0.425 56.340 56.048 -0.222 0.000 1.187 10 H CB 0.330 30.055 29.762 -0.061 0.000 1.505 10 H HN 0.323 nan 8.280 nan 0.000 0.530 11 N N -0.802 117.785 118.700 -0.188 0.000 2.193 11 N HA 0.102 4.841 4.740 -0.001 0.000 0.236 11 N C 0.567 176.163 175.510 0.144 0.000 1.347 11 N CA 0.146 53.133 53.050 -0.104 0.000 0.812 11 N CB -0.032 38.304 38.487 -0.253 0.000 1.297 11 N HN 0.144 nan 8.380 nan 0.000 0.499 12 G N 1.100 109.960 108.800 0.100 0.000 2.508 12 G HA2 0.320 4.280 3.960 -0.001 0.000 0.278 12 G HA3 0.320 4.280 3.960 -0.001 0.000 0.278 12 G C -1.464 173.059 174.900 -0.628 0.000 1.389 12 G CA -1.229 43.822 45.100 -0.082 0.000 1.050 12 G HN -0.067 nan 8.290 nan 0.000 0.522 13 P HA -0.141 nan 4.420 nan 0.000 0.218 13 P C 1.450 178.250 177.300 -0.833 0.000 1.152 13 P CA 1.390 63.417 63.100 -1.789 0.000 0.857 13 P CB 0.241 31.284 31.700 -1.094 0.000 0.787 14 E N -2.242 117.687 120.200 -0.453 0.000 2.418 14 E HA -0.142 4.208 4.350 -0.001 0.000 0.197 14 E C 1.557 178.043 176.600 -0.190 0.000 1.026 14 E CA 0.859 57.096 56.400 -0.272 0.000 0.862 14 E CB -0.475 29.049 29.700 -0.293 0.000 0.799 14 E HN 0.462 nan 8.360 nan 0.000 0.518 15 H N -2.530 116.522 119.070 -0.030 0.000 2.654 15 H HA 0.009 4.565 4.556 -0.001 0.000 0.264 15 H C 0.876 176.314 175.328 0.183 0.000 0.954 15 H CA 0.199 56.297 56.048 0.084 0.000 1.199 15 H CB 0.087 29.923 29.762 0.123 0.000 1.446 15 H HN 0.249 nan 8.280 nan 0.000 0.516 16 W N 2.067 123.457 121.300 0.150 0.000 2.313 16 W HA -0.196 4.463 4.660 -0.001 0.000 0.293 16 W C 2.479 179.084 176.519 0.144 0.000 1.216 16 W CA 1.609 59.036 57.345 0.137 0.000 1.223 16 W CB -1.313 28.168 29.460 0.035 0.000 1.138 16 W HN 0.582 nan 8.180 nan 0.000 0.535 17 H N -0.732 118.517 119.070 0.297 0.000 2.489 17 H HA -0.034 4.521 4.556 -0.001 0.000 0.293 17 H C 1.770 177.176 175.328 0.130 0.000 1.066 17 H CA 1.920 58.080 56.048 0.186 0.000 1.305 17 H CB -0.656 29.167 29.762 0.102 0.000 1.386 17 H HN 0.053 nan 8.280 nan 0.000 0.551 18 K N -0.179 119.965 120.400 -0.426 0.000 2.148 18 K HA -0.080 4.240 4.320 -0.001 0.000 0.204 18 K C 0.913 177.426 176.600 -0.144 0.000 1.050 18 K CA 1.292 57.407 56.287 -0.286 0.000 0.942 18 K CB 0.254 32.587 32.500 -0.278 0.000 0.724 18 K HN 0.383 nan 8.250 nan 0.000 0.446 19 D N -1.049 119.257 120.400 -0.156 0.000 2.389 19 D HA 0.082 4.722 4.640 -0.001 0.000 0.206 19 D C -0.628 175.198 176.300 -0.791 0.000 1.055 19 D CA 0.446 54.184 54.000 -0.436 0.000 0.856 19 D CB 0.590 41.081 40.800 -0.516 0.000 0.957 19 D HN -0.015 nan 8.370 nan 0.000 0.509 20 F N -0.053 119.890 119.950 -0.012 0.000 2.824 20 F HA 0.300 4.826 4.527 -0.000 0.000 0.375 20 F C -1.876 173.946 175.800 0.036 0.000 1.190 20 F CA -1.878 56.109 58.000 -0.023 0.000 1.180 20 F CB 2.025 40.966 39.000 -0.098 0.000 1.477 20 F HN -0.271 nan 8.300 nan 0.000 0.542 21 P HA -0.208 nan 4.420 nan 0.000 0.216 21 P C 1.968 179.347 177.300 0.132 0.000 1.150 21 P CA 1.104 64.284 63.100 0.133 0.000 0.843 21 P CB 0.370 32.116 31.700 0.076 0.000 0.787 22 I N -0.548 120.096 120.570 0.124 0.000 3.010 22 I HA -0.150 4.019 4.170 -0.001 0.000 0.271 22 I C 1.771 177.948 176.117 0.099 0.000 1.293 22 I CA 0.400 61.756 61.300 0.093 0.000 1.452 22 I CB -0.981 37.061 38.000 0.071 0.000 1.082 22 I HN -0.158 nan 8.210 nan 0.000 0.484 23 A N -0.124 122.782 122.820 0.143 0.000 2.125 23 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 23 A C 1.901 179.544 177.584 0.098 0.000 1.156 23 A CA 1.289 53.416 52.037 0.150 0.000 0.671 23 A CB -0.423 18.724 19.000 0.245 0.000 0.794 23 A HN 0.517 nan 8.150 nan 0.000 0.459 24 K N -0.063 120.382 120.400 0.074 0.000 2.726 24 K HA 0.260 4.579 4.320 -0.001 0.000 0.209 24 K C 0.786 177.405 176.600 0.031 0.000 1.082 24 K CA 0.085 56.390 56.287 0.029 0.000 1.081 24 K CB 0.747 33.242 32.500 -0.009 0.000 0.830 24 K HN 0.341 nan 8.250 nan 0.000 0.470 25 G N 0.947 109.775 108.800 0.047 0.000 2.570 25 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.276 25 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.276 25 G C 0.580 175.506 174.900 0.042 0.000 1.346 25 G CA -0.294 44.832 45.100 0.044 0.000 1.034 25 G HN 0.098 nan 8.290 nan 0.000 0.512 26 E N -0.536 119.691 120.200 0.046 0.000 2.442 26 E HA 0.003 4.352 4.350 -0.001 0.000 0.195 26 E C 0.959 177.601 176.600 0.069 0.000 1.030 26 E CA 0.323 56.752 56.400 0.048 0.000 0.869 26 E CB 0.270 29.995 29.700 0.043 0.000 0.857 26 E HN 0.624 nan 8.360 nan 0.000 0.505 27 R N 0.579 121.130 120.500 0.085 0.000 2.687 27 R HA 0.304 4.644 4.340 -0.001 0.000 0.264 27 R C -0.244 176.142 176.300 0.144 0.000 1.715 27 R CA -0.413 55.763 56.100 0.126 0.000 1.633 27 R CB 0.479 30.858 30.300 0.132 0.000 1.353 27 R HN -0.235 nan 8.270 nan 0.000 0.653 28 Q N 0.902 120.778 119.800 0.128 0.000 2.214 28 Q HA 0.480 4.819 4.340 -0.001 0.000 0.251 28 Q C -0.474 175.612 176.000 0.143 0.000 0.936 28 Q CA -0.494 55.384 55.803 0.125 0.000 0.894 28 Q CB 2.374 31.163 28.738 0.085 0.000 1.252 28 Q HN 0.421 nan 8.270 nan 0.000 0.448 29 S N 1.982 117.762 115.700 0.133 0.000 2.566 29 S HA 0.658 5.127 4.470 -0.001 0.000 0.298 29 S C -2.288 172.289 174.600 -0.038 0.000 1.083 29 S CA -1.068 57.157 58.200 0.042 0.000 0.978 29 S CB 2.050 65.286 63.200 0.061 0.000 1.073 29 S HN 0.446 nan 8.310 nan 0.000 0.491 30 P HA 0.581 nan 4.420 nan 0.000 0.306 30 P C -0.986 176.153 177.300 -0.268 0.000 1.309 30 P CA -0.443 62.350 63.100 -0.513 0.000 0.759 30 P CB 0.589 31.737 31.700 -0.920 0.000 1.314 31 V N -4.876 114.873 119.914 -0.275 0.000 3.206 31 V HA 0.570 4.689 4.120 -0.001 0.000 0.305 31 V C -1.096 174.938 176.094 -0.100 0.000 1.257 31 V CA -1.028 61.167 62.300 -0.175 0.000 1.057 31 V CB 1.368 33.015 31.823 -0.293 0.000 1.075 31 V HN 0.476 nan 8.190 nan 0.000 0.443 32 D N 0.938 121.272 120.400 -0.109 0.000 2.210 32 D HA 0.466 5.105 4.640 -0.001 0.000 0.249 32 D C -0.413 175.796 176.300 -0.151 0.000 1.078 32 D CA -0.500 53.446 54.000 -0.089 0.000 0.875 32 D CB 1.197 41.946 40.800 -0.085 0.000 1.175 32 D HN 0.577 nan 8.370 nan 0.000 0.440 33 I N 3.721 124.183 120.570 -0.181 0.000 2.282 33 I HA 0.124 4.294 4.170 -0.001 0.000 0.290 33 I C 0.171 176.106 176.117 -0.305 0.000 1.090 33 I CA -0.377 60.724 61.300 -0.332 0.000 1.231 33 I CB 0.315 37.963 38.000 -0.586 0.000 1.434 33 I HN 0.478 nan 8.210 nan 0.000 0.487 34 D N 5.509 125.779 120.400 -0.216 0.000 2.359 34 D HA 0.002 4.642 4.640 -0.001 0.000 0.250 34 D C 1.506 177.750 176.300 -0.093 0.000 1.264 34 D CA 0.065 53.983 54.000 -0.137 0.000 0.911 34 D CB 1.178 41.922 40.800 -0.093 0.000 1.056 34 D HN 0.630 nan 8.370 nan 0.000 0.499 35 T N 1.620 116.149 114.554 -0.041 0.000 2.897 35 T HA -0.213 4.137 4.350 -0.001 0.000 0.271 35 T C 1.379 176.235 174.700 0.260 0.000 1.084 35 T CA 1.106 63.284 62.100 0.130 0.000 1.123 35 T CB -0.218 68.817 68.868 0.278 0.000 0.865 35 T HN 0.390 nan 8.240 nan 0.000 0.496 36 H N 0.688 119.764 119.070 0.010 0.000 2.529 36 H HA 0.237 4.792 4.556 -0.001 0.000 0.277 36 H C 2.228 177.559 175.328 0.006 0.000 0.999 36 H CA 1.161 57.219 56.048 0.016 0.000 1.256 36 H CB -0.233 29.533 29.762 0.007 0.000 1.402 36 H HN 0.440 nan 8.280 nan 0.000 0.566 37 T N -0.771 113.846 114.554 0.106 0.000 3.037 37 T HA 0.275 4.625 4.350 -0.001 0.000 0.252 37 T C 1.082 175.802 174.700 0.033 0.000 1.073 37 T CA 0.427 62.554 62.100 0.046 0.000 1.091 37 T CB 0.045 68.920 68.868 0.011 0.000 0.935 37 T HN 0.330 nan 8.240 nan 0.000 0.488 38 A N 2.339 125.182 122.820 0.038 0.000 2.438 38 A HA 0.425 4.744 4.320 -0.001 0.000 0.280 38 A C 0.214 177.839 177.584 0.067 0.000 1.160 38 A CA -0.087 51.987 52.037 0.063 0.000 0.821 38 A CB -0.091 18.965 19.000 0.093 0.000 1.101 38 A HN 0.302 nan 8.150 nan 0.000 0.515 39 K N 2.467 122.895 120.400 0.046 0.000 2.138 39 K HA 0.364 4.684 4.320 -0.001 0.000 0.263 39 K C -0.674 175.934 176.600 0.014 0.000 0.965 39 K CA -0.668 55.635 56.287 0.028 0.000 0.868 39 K CB 0.699 33.211 32.500 0.020 0.000 1.083 39 K HN 0.654 nan 8.250 nan 0.000 0.443 40 Y N 2.774 122.996 120.300 -0.129 0.000 2.610 40 Y HA 0.032 4.582 4.550 -0.001 0.000 0.332 40 Y C -0.496 175.348 175.900 -0.093 0.000 1.201 40 Y CA 0.267 58.266 58.100 -0.169 0.000 1.465 40 Y CB 0.635 38.987 38.460 -0.180 0.000 1.283 40 Y HN 0.535 nan 8.280 nan 0.000 0.563 41 D N 7.792 127.731 120.400 -0.768 0.000 2.471 41 D HA 0.287 4.927 4.640 -0.001 0.000 0.245 41 D C -2.288 173.517 176.300 -0.824 0.000 1.116 41 D CA -2.038 51.586 54.000 -0.627 0.000 0.853 41 D CB 2.198 42.841 40.800 -0.262 0.000 1.123 41 D HN 0.366 nan 8.370 nan 0.000 0.540 42 P HA -0.033 nan 4.420 nan 0.000 0.229 42 P C 1.191 178.389 177.300 -0.170 0.000 1.160 42 P CA 0.499 63.368 63.100 -0.385 0.000 0.777 42 P CB 0.297 31.879 31.700 -0.196 0.000 0.814 43 S N -1.257 114.353 115.700 -0.151 0.000 2.522 43 S HA 0.026 4.496 4.470 -0.001 0.000 0.227 43 S C 0.759 175.333 174.600 -0.043 0.000 0.986 43 S CA 0.067 58.224 58.200 -0.072 0.000 0.929 43 S CB -1.134 62.033 63.200 -0.056 0.000 0.769 43 S HN 0.031 nan 8.310 nan 0.000 0.529 44 L N 2.093 123.284 121.223 -0.054 0.000 2.380 44 L HA 0.334 4.674 4.340 -0.001 0.000 0.273 44 L C 0.380 177.269 176.870 0.031 0.000 1.138 44 L CA -0.214 54.633 54.840 0.011 0.000 0.832 44 L CB 0.591 42.675 42.059 0.041 0.000 1.124 44 L HN 0.124 nan 8.230 nan 0.000 0.454 45 K N 3.163 123.590 120.400 0.045 0.000 2.139 45 K HA 0.472 4.792 4.320 -0.001 0.000 0.243 45 K C -2.355 174.281 176.600 0.061 0.000 0.983 45 K CA -1.864 54.447 56.287 0.039 0.000 0.890 45 K CB 0.490 33.002 32.500 0.019 0.000 1.090 45 K HN 0.258 nan 8.250 nan 0.000 0.445 46 P HA -0.094 nan 4.420 nan 0.000 0.264 46 P C -0.836 176.480 177.300 0.027 0.000 1.179 46 P CA 0.239 63.367 63.100 0.047 0.000 0.763 46 P CB 0.406 32.119 31.700 0.021 0.000 0.806 47 L N 2.312 123.555 121.223 0.034 0.000 2.334 47 L HA 0.448 4.787 4.340 -0.001 0.000 0.277 47 L C 0.102 176.923 176.870 -0.082 0.000 1.075 47 L CA -0.166 54.646 54.840 -0.047 0.000 0.804 47 L CB 0.999 43.017 42.059 -0.068 0.000 1.174 47 L HN 0.311 nan 8.230 nan 0.000 0.438 48 S N 3.635 119.258 115.700 -0.127 0.000 2.605 48 S HA 0.593 5.062 4.470 -0.001 0.000 0.308 48 S C -1.069 173.406 174.600 -0.210 0.000 1.113 48 S CA -0.579 57.538 58.200 -0.138 0.000 1.049 48 S CB 1.290 64.428 63.200 -0.103 0.000 1.001 48 S HN 0.338 nan 8.310 nan 0.000 0.480 49 V N 4.715 124.473 119.914 -0.260 0.000 2.350 49 V HA 0.515 4.635 4.120 -0.001 0.000 0.285 49 V C -0.275 175.559 176.094 -0.432 0.000 1.014 49 V CA -0.656 61.382 62.300 -0.437 0.000 0.831 49 V CB 1.412 32.918 31.823 -0.528 0.000 1.000 49 V HN 0.859 nan 8.190 nan 0.000 0.433 50 S N 4.707 120.184 115.700 -0.371 0.000 2.577 50 S HA 0.487 4.956 4.470 -0.001 0.000 0.294 50 S C -0.416 174.173 174.600 -0.018 0.000 1.161 50 S CA -0.374 57.717 58.200 -0.182 0.000 1.143 50 S CB 0.276 63.426 63.200 -0.082 0.000 0.991 50 S HN 0.646 nan 8.310 nan 0.000 0.475 51 Y N 1.655 121.932 120.300 -0.037 0.000 2.607 51 Y HA 0.137 4.686 4.550 -0.001 0.000 0.266 51 Y C 1.640 177.529 175.900 -0.018 0.000 1.178 51 Y CA -1.646 56.432 58.100 -0.037 0.000 1.226 51 Y CB -0.430 38.001 38.460 -0.049 0.000 1.144 51 Y HN 0.561 nan 8.280 nan 0.000 0.528 52 D N -0.108 120.363 120.400 0.119 0.000 2.149 52 D HA -0.220 4.419 4.640 -0.001 0.000 0.198 52 D C 0.727 177.066 176.300 0.065 0.000 0.990 52 D CA 1.214 55.255 54.000 0.069 0.000 0.839 52 D CB -0.158 40.663 40.800 0.034 0.000 0.948 52 D HN 0.413 nan 8.370 nan 0.000 0.460 53 Q N 0.414 120.256 119.800 0.071 0.000 2.204 53 Q HA 0.393 4.733 4.340 -0.001 0.000 0.209 53 Q C 0.194 176.246 176.000 0.087 0.000 0.861 53 Q CA -0.394 55.448 55.803 0.065 0.000 0.971 53 Q CB 0.922 29.690 28.738 0.051 0.000 1.095 53 Q HN 0.225 nan 8.270 nan 0.000 0.486 54 A N 1.298 124.181 122.820 0.106 0.000 2.565 54 A HA 0.106 4.425 4.320 -0.001 0.000 0.237 54 A C 0.125 177.838 177.584 0.215 0.000 1.053 54 A CA 0.592 52.716 52.037 0.145 0.000 0.755 54 A CB 0.189 19.250 19.000 0.102 0.000 0.980 54 A HN 0.147 nan 8.150 nan 0.000 0.506 55 T N 2.574 117.311 114.554 0.305 0.000 2.991 55 T HA 0.425 4.774 4.350 -0.001 0.000 0.347 55 T C 0.129 174.937 174.700 0.179 0.000 1.122 55 T CA 0.005 62.232 62.100 0.212 0.000 1.062 55 T CB 0.438 69.385 68.868 0.132 0.000 1.043 55 T HN 0.978 nan 8.240 nan 0.000 0.491 56 S N 3.043 118.733 115.700 -0.017 0.000 2.580 56 S HA 0.532 5.001 4.470 -0.001 0.000 0.274 56 S C 0.779 175.266 174.600 -0.188 0.000 1.329 56 S CA -0.754 57.190 58.200 -0.428 0.000 1.036 56 S CB 0.833 63.749 63.200 -0.473 0.000 0.919 56 S HN 0.577 nan 8.310 nan 0.000 0.515 57 L N 0.814 121.922 121.223 -0.191 0.000 2.641 57 L HA 0.499 4.838 4.340 -0.001 0.000 0.207 57 L C 1.160 178.009 176.870 -0.034 0.000 1.049 57 L CA -0.085 54.709 54.840 -0.076 0.000 0.866 57 L CB 0.172 42.201 42.059 -0.049 0.000 1.264 57 L HN 0.728 nan 8.230 nan 0.000 0.483 58 R N -0.001 120.463 120.500 -0.060 0.000 2.710 58 R HA 0.568 4.908 4.340 -0.001 0.000 0.270 58 R C -2.050 174.175 176.300 -0.124 0.000 1.021 58 R CA -0.587 55.491 56.100 -0.037 0.000 0.889 58 R CB 2.813 33.082 30.300 -0.053 0.000 1.243 58 R HN -0.013 nan 8.270 nan 0.000 0.464 59 I N 3.397 123.862 120.570 -0.176 0.000 2.569 59 I HA 0.526 4.696 4.170 -0.001 0.000 0.296 59 I C -1.757 174.245 176.117 -0.191 0.000 1.028 59 I CA -1.111 60.004 61.300 -0.308 0.000 1.082 59 I CB 1.866 39.479 38.000 -0.646 0.000 1.264 59 I HN 0.616 nan 8.210 nan 0.000 0.429 60 L N 7.439 128.582 121.223 -0.134 0.000 2.434 60 L HA 0.547 4.887 4.340 -0.001 0.000 0.260 60 L C -1.619 175.231 176.870 -0.033 0.000 0.983 60 L CA -0.371 54.418 54.840 -0.086 0.000 0.820 60 L CB 1.985 43.997 42.059 -0.078 0.000 1.361 60 L HN 0.604 nan 8.230 nan 0.000 0.410 61 N N 2.147 120.826 118.700 -0.035 0.000 2.437 61 N HA 0.240 4.980 4.740 -0.001 0.000 0.259 61 N C -0.392 175.097 175.510 -0.035 0.000 0.983 61 N CA -0.231 52.818 53.050 -0.001 0.000 0.937 61 N CB 0.912 39.394 38.487 -0.009 0.000 1.122 61 N HN 0.804 nan 8.380 nan 0.000 0.499 62 N N 3.019 121.668 118.700 -0.086 0.000 2.236 62 N HA 0.186 4.926 4.740 -0.001 0.000 0.196 62 N C 1.030 176.489 175.510 -0.085 0.000 1.114 62 N CA 0.423 53.401 53.050 -0.121 0.000 0.859 62 N CB 0.350 38.710 38.487 -0.211 0.000 0.982 62 N HN 0.667 nan 8.380 nan 0.000 0.493 63 G N 0.350 109.141 108.800 -0.016 0.000 2.238 63 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 63 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 63 G C 0.549 175.621 174.900 0.287 0.000 0.996 63 G CA 0.361 45.524 45.100 0.106 0.000 0.632 63 G HN 0.738 nan 8.290 nan 0.000 0.503 64 H N -1.169 118.021 119.070 0.201 0.000 3.398 64 H HA 0.810 5.366 4.556 -0.001 0.000 0.260 64 H C 0.600 176.069 175.328 0.235 0.000 1.189 64 H CA 0.735 56.990 56.048 0.344 0.000 1.145 64 H CB 0.257 30.209 29.762 0.317 0.000 1.599 64 H HN 1.441 nan 8.280 nan 0.000 0.615 65 A N 0.538 123.337 122.820 -0.035 0.000 2.375 65 A HA 0.479 4.799 4.320 -0.001 0.000 0.299 65 A C -1.980 175.639 177.584 0.058 0.000 1.044 65 A CA -0.580 51.455 52.037 -0.003 0.000 0.585 65 A CB 0.152 19.087 19.000 -0.108 0.000 1.438 65 A HN 0.454 nan 8.150 nan 0.000 0.574 66 F N 0.029 119.998 119.950 0.031 0.000 2.540 66 F HA 0.787 5.313 4.527 -0.001 0.000 0.317 66 F C -0.662 175.099 175.800 -0.064 0.000 1.104 66 F CA -0.831 57.132 58.000 -0.063 0.000 0.913 66 F CB 1.395 40.336 39.000 -0.099 0.000 1.170 66 F HN 0.514 nan 8.300 nan 0.000 0.450 67 N N 1.968 120.665 118.700 -0.005 0.000 2.362 67 N HA 0.595 5.335 4.740 -0.001 0.000 0.298 67 N C -1.664 173.718 175.510 -0.214 0.000 1.048 67 N CA -1.054 51.923 53.050 -0.120 0.000 0.858 67 N CB 2.714 41.137 38.487 -0.106 0.000 1.218 67 N HN 0.443 nan 8.380 nan 0.000 0.488 68 V N 2.334 121.977 119.914 -0.451 0.000 2.333 68 V HA 0.170 4.290 4.120 -0.001 0.000 0.274 68 V C -0.123 175.730 176.094 -0.401 0.000 1.028 68 V CA -0.487 61.469 62.300 -0.574 0.000 0.851 68 V CB 0.740 31.938 31.823 -1.041 0.000 1.000 68 V HN 0.653 nan 8.190 nan 0.000 0.456 69 E N 4.390 124.416 120.200 -0.290 0.000 2.266 69 E HA 0.576 4.925 4.350 -0.001 0.000 0.277 69 E C -1.267 175.194 176.600 -0.231 0.000 1.018 69 E CA -0.310 56.004 56.400 -0.142 0.000 0.840 69 E CB 1.538 31.179 29.700 -0.099 0.000 1.082 69 E HN 0.482 nan 8.360 nan 0.000 0.395 70 F N 0.599 120.531 119.950 -0.030 0.000 2.556 70 F HA 0.173 4.699 4.527 -0.001 0.000 0.327 70 F C 0.302 176.116 175.800 0.023 0.000 1.059 70 F CA -1.130 56.876 58.000 0.009 0.000 0.953 70 F CB 1.254 40.258 39.000 0.006 0.000 1.227 70 F HN 0.320 nan 8.300 nan 0.000 0.478 71 D N 1.389 121.925 120.400 0.227 0.000 2.339 71 D HA 0.077 4.717 4.640 -0.001 0.000 0.256 71 D C -0.165 176.237 176.300 0.170 0.000 1.214 71 D CA -0.090 54.002 54.000 0.153 0.000 0.877 71 D CB 0.465 41.333 40.800 0.113 0.000 1.111 71 D HN 0.556 nan 8.370 nan 0.000 0.478 72 D N 1.428 121.933 120.400 0.174 0.000 2.670 72 D HA -0.035 4.605 4.640 -0.001 0.000 0.255 72 D C 0.449 176.871 176.300 0.204 0.000 1.286 72 D CA -0.222 53.895 54.000 0.195 0.000 0.830 72 D CB -0.300 40.689 40.800 0.314 0.000 1.065 72 D HN 0.223 nan 8.370 nan 0.000 0.486 73 S N -1.132 114.657 115.700 0.147 0.000 2.558 73 S HA 0.050 4.520 4.470 -0.001 0.000 0.217 73 S C 0.754 175.412 174.600 0.096 0.000 0.975 73 S CA 0.065 58.345 58.200 0.134 0.000 0.912 73 S CB 0.203 63.463 63.200 0.101 0.000 0.776 73 S HN 0.136 nan 8.310 nan 0.000 0.526 74 Q N 0.576 120.417 119.800 0.070 0.000 2.544 74 Q HA 0.367 4.707 4.340 -0.001 0.000 0.291 74 Q C -1.730 174.273 176.000 0.005 0.000 1.068 74 Q CA -0.588 55.236 55.803 0.036 0.000 0.785 74 Q CB 1.122 29.882 28.738 0.036 0.000 1.481 74 Q HN 0.189 nan 8.270 nan 0.000 0.430 75 D N 1.698 122.089 120.400 -0.015 0.000 2.558 75 D HA 0.148 4.787 4.640 -0.001 0.000 0.221 75 D C 0.358 176.655 176.300 -0.004 0.000 1.143 75 D CA 0.148 54.127 54.000 -0.035 0.000 1.010 75 D CB 0.408 41.177 40.800 -0.051 0.000 1.068 75 D HN 0.307 nan 8.370 nan 0.000 0.511 76 K N -0.009 120.402 120.400 0.018 0.000 2.367 76 K HA 0.281 4.601 4.320 -0.001 0.000 0.195 76 K C 0.518 177.158 176.600 0.066 0.000 1.060 76 K CA 0.018 56.329 56.287 0.041 0.000 1.022 76 K CB 1.275 33.807 32.500 0.054 0.000 0.894 76 K HN 0.104 nan 8.250 nan 0.000 0.540 77 A N 1.884 124.746 122.820 0.070 0.000 2.745 77 A HA 0.446 4.766 4.320 -0.001 0.000 0.301 77 A C -0.570 177.114 177.584 0.167 0.000 1.188 77 A CA -0.690 51.440 52.037 0.155 0.000 0.746 77 A CB 0.450 19.450 19.000 -0.001 0.000 1.207 77 A HN 0.004 nan 8.150 nan 0.000 0.432 78 V N -0.106 119.887 119.914 0.133 0.000 2.960 78 V HA 0.936 5.056 4.120 -0.001 0.000 0.315 78 V C -0.870 175.212 176.094 -0.021 0.000 1.087 78 V CA -1.096 61.242 62.300 0.063 0.000 0.982 78 V CB 1.775 33.588 31.823 -0.017 0.000 1.039 78 V HN 0.868 nan 8.190 nan 0.000 0.437 79 L N 2.971 124.147 121.223 -0.079 0.000 2.362 79 L HA 0.894 5.234 4.340 -0.001 0.000 0.275 79 L C -0.425 176.355 176.870 -0.149 0.000 0.998 79 L CA -0.076 54.619 54.840 -0.242 0.000 0.820 79 L CB 1.531 43.241 42.059 -0.582 0.000 1.270 79 L HN 1.115 nan 8.230 nan 0.000 0.415 80 K N 3.113 123.417 120.400 -0.159 0.000 2.578 80 K HA 0.925 5.244 4.320 -0.001 0.000 0.287 80 K C -0.308 176.224 176.600 -0.114 0.000 1.010 80 K CA -0.531 55.702 56.287 -0.090 0.000 0.889 80 K CB 1.194 33.666 32.500 -0.046 0.000 1.514 80 K HN 1.080 nan 8.250 nan 0.000 0.424 81 G N -0.449 108.307 108.800 -0.072 0.000 2.587 81 G HA2 0.220 4.180 3.960 -0.001 0.000 0.212 81 G HA3 0.220 4.180 3.960 -0.001 0.000 0.212 81 G C 0.576 175.433 174.900 -0.071 0.000 1.327 81 G CA 0.356 45.420 45.100 -0.060 0.000 0.898 81 G HN 1.833 nan 8.290 nan 0.000 0.551 82 G N -0.490 108.296 108.800 -0.024 0.000 2.634 82 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.318 82 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.318 82 G C -0.326 174.593 174.900 0.032 0.000 1.207 82 G CA 1.863 46.979 45.100 0.028 0.000 0.987 82 G HN 1.680 nan 8.290 nan 0.000 0.547 83 P HA 0.358 nan 4.420 nan 0.000 0.274 83 P C 0.461 177.752 177.300 -0.015 0.000 1.352 83 P CA -0.028 63.080 63.100 0.014 0.000 0.947 83 P CB 0.075 31.801 31.700 0.043 0.000 1.437 84 L N 0.297 121.493 121.223 -0.046 0.000 2.379 84 L HA 0.422 4.762 4.340 -0.001 0.000 0.269 84 L C 0.299 177.208 176.870 0.066 0.000 1.084 84 L CA -0.385 54.453 54.840 -0.003 0.000 0.802 84 L CB 0.612 42.623 42.059 -0.080 0.000 1.175 84 L HN -0.259 nan 8.230 nan 0.000 0.448 85 D N 2.371 122.850 120.400 0.132 0.000 2.460 85 D HA 0.531 5.171 4.640 -0.001 0.000 0.232 85 D C 0.357 176.690 176.300 0.054 0.000 1.079 85 D CA 0.412 54.455 54.000 0.072 0.000 0.864 85 D CB 1.637 42.463 40.800 0.044 0.000 1.048 85 D HN 0.781 nan 8.370 nan 0.000 0.523 86 G N 1.776 110.585 108.800 0.016 0.000 2.466 86 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.316 86 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.316 86 G C -0.661 174.215 174.900 -0.040 0.000 1.270 86 G CA -0.932 44.125 45.100 -0.073 0.000 0.982 86 G HN 0.308 nan 8.290 nan 0.000 0.506 87 T N 0.847 115.303 114.554 -0.164 0.000 2.779 87 T HA 0.636 4.985 4.350 -0.001 0.000 0.280 87 T C -1.170 173.373 174.700 -0.262 0.000 0.987 87 T CA -0.008 62.019 62.100 -0.120 0.000 0.966 87 T CB 1.135 69.922 68.868 -0.136 0.000 0.933 87 T HN 0.492 nan 8.240 nan 0.000 0.442 88 Y N 1.863 122.050 120.300 -0.187 0.000 2.341 88 Y HA 0.489 5.039 4.550 -0.001 0.000 0.338 88 Y C 0.834 176.614 175.900 -0.199 0.000 0.965 88 Y CA -1.137 56.841 58.100 -0.202 0.000 1.108 88 Y CB 1.196 39.573 38.460 -0.139 0.000 1.180 88 Y HN 0.352 nan 8.280 nan 0.000 0.458 89 R N 2.484 122.815 120.500 -0.282 0.000 2.349 89 R HA 0.411 4.751 4.340 -0.001 0.000 0.299 89 R C -0.982 175.283 176.300 -0.058 0.000 1.027 89 R CA -1.137 54.817 56.100 -0.243 0.000 0.958 89 R CB 1.255 31.240 30.300 -0.525 0.000 1.047 89 R HN 0.542 nan 8.270 nan 0.000 0.468 90 L N 3.889 125.117 121.223 0.009 0.000 2.410 90 L HA 0.116 4.455 4.340 -0.001 0.000 0.273 90 L C 0.535 177.352 176.870 -0.088 0.000 1.144 90 L CA 0.777 55.501 54.840 -0.193 0.000 0.863 90 L CB 0.565 42.391 42.059 -0.390 0.000 1.140 90 L HN 0.786 nan 8.230 nan 0.000 0.463 91 I N 2.442 123.001 120.570 -0.019 0.000 3.883 91 I HA 0.184 4.354 4.170 -0.001 0.000 0.305 91 I C -0.443 175.738 176.117 0.106 0.000 1.247 91 I CA 0.040 61.400 61.300 0.100 0.000 1.350 91 I CB 0.264 38.340 38.000 0.126 0.000 1.194 91 I HN 0.907 nan 8.210 nan 0.000 0.441 92 Q N 0.432 120.269 119.800 0.062 0.000 2.848 92 Q HA 0.348 4.688 4.340 -0.001 0.000 0.288 92 Q C -1.348 174.726 176.000 0.123 0.000 0.907 92 Q CA -0.813 55.062 55.803 0.121 0.000 0.792 92 Q CB 1.080 29.838 28.738 0.033 0.000 1.534 92 Q HN 0.126 nan 8.270 nan 0.000 0.419 93 F N -1.095 118.906 119.950 0.085 0.000 2.599 93 F HA 0.942 5.469 4.527 -0.001 0.000 0.311 93 F C -0.976 174.751 175.800 -0.122 0.000 1.076 93 F CA -0.563 57.380 58.000 -0.095 0.000 0.937 93 F CB 1.883 40.794 39.000 -0.148 0.000 1.282 93 F HN 0.905 nan 8.300 nan 0.000 0.460 94 H N -0.578 118.527 119.070 0.059 0.000 2.933 94 H HA 0.647 5.203 4.556 -0.001 0.000 0.310 94 H C -2.186 172.882 175.328 -0.433 0.000 1.351 94 H CA -1.078 54.834 56.048 -0.226 0.000 1.137 94 H CB 1.776 31.416 29.762 -0.204 0.000 1.853 94 H HN 0.663 nan 8.280 nan 0.000 0.539 95 F N -0.444 119.373 119.950 -0.222 0.000 2.654 95 F HA 0.524 5.051 4.527 -0.001 0.000 0.334 95 F C 0.028 175.725 175.800 -0.172 0.000 1.078 95 F CA -0.668 57.264 58.000 -0.113 0.000 0.986 95 F CB 1.802 40.822 39.000 0.034 0.000 1.362 95 F HN 0.416 nan 8.300 nan 0.000 0.498 96 H N -0.195 119.188 119.070 0.523 0.000 2.759 96 H HA 0.337 4.892 4.556 -0.001 0.000 0.354 96 H C -1.640 173.983 175.328 0.492 0.000 1.074 96 H CA -0.994 55.229 56.048 0.291 0.000 1.226 96 H CB 1.994 31.889 29.762 0.222 0.000 1.648 96 H HN 0.785 nan 8.280 nan 0.000 0.529 97 W N 1.655 123.177 121.300 0.369 0.000 3.042 97 W HA 0.695 5.355 4.660 -0.000 0.000 0.342 97 W C -0.662 176.049 176.519 0.319 0.000 1.240 97 W CA -1.276 56.250 57.345 0.302 0.000 1.166 97 W CB 0.464 30.132 29.460 0.346 0.000 1.469 97 W HN 0.697 nan 8.180 nan 0.000 0.579 98 G N -0.195 108.889 108.800 0.472 0.000 2.642 98 G HA2 0.430 4.390 3.960 -0.001 0.000 0.291 98 G HA3 0.430 4.390 3.960 -0.001 0.000 0.291 98 G C 0.163 175.300 174.900 0.394 0.000 1.345 98 G CA -0.391 44.951 45.100 0.404 0.000 1.043 98 G HN 0.960 nan 8.290 nan 0.000 0.528 99 S N -1.668 114.213 115.700 0.301 0.000 2.517 99 S HA 0.390 4.860 4.470 -0.001 0.000 0.214 99 S C 0.520 175.225 174.600 0.175 0.000 0.991 99 S CA -0.113 58.227 58.200 0.235 0.000 0.906 99 S CB -0.228 63.090 63.200 0.197 0.000 0.789 99 S HN 0.301 nan 8.310 nan 0.000 0.513 100 L N 0.588 121.909 121.223 0.163 0.000 2.469 100 L HA 0.461 4.801 4.340 -0.001 0.000 0.256 100 L C -0.174 176.752 176.870 0.093 0.000 1.006 100 L CA -0.920 53.985 54.840 0.108 0.000 0.832 100 L CB 1.642 43.754 42.059 0.088 0.000 1.421 100 L HN -0.182 nan 8.230 nan 0.000 0.410 101 D N 1.282 121.718 120.400 0.059 0.000 2.182 101 D HA -0.118 4.522 4.640 -0.001 0.000 0.201 101 D C 1.812 178.127 176.300 0.025 0.000 0.986 101 D CA 1.608 55.634 54.000 0.044 0.000 0.847 101 D CB 0.025 40.839 40.800 0.023 0.000 0.942 101 D HN 0.858 nan 8.370 nan 0.000 0.467 102 G N 0.195 109.004 108.800 0.014 0.000 2.586 102 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.215 102 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.215 102 G C 0.610 175.480 174.900 -0.049 0.000 1.128 102 G CA 0.525 45.614 45.100 -0.019 0.000 0.774 102 G HN 0.438 nan 8.290 nan 0.000 0.543 103 Q N -3.955 115.820 119.800 -0.042 0.000 2.590 103 Q HA 0.597 4.937 4.340 -0.001 0.000 0.295 103 Q C 0.095 175.966 176.000 -0.215 0.000 0.973 103 Q CA -0.527 55.176 55.803 -0.167 0.000 0.768 103 Q CB 1.481 30.169 28.738 -0.084 0.000 1.479 103 Q HN 0.377 nan 8.270 nan 0.000 0.419 104 G N 0.380 108.799 108.800 -0.635 0.000 3.110 104 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.205 104 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.205 104 G C 0.016 174.658 174.900 -0.430 0.000 1.019 104 G CA 0.081 44.864 45.100 -0.527 0.000 0.826 104 G HN 1.093 nan 8.290 nan 0.000 0.481 105 S N 0.479 116.024 115.700 -0.258 0.000 2.592 105 S HA 0.609 5.079 4.470 -0.001 0.000 0.271 105 S C 0.840 175.425 174.600 -0.025 0.000 1.326 105 S CA 0.451 58.689 58.200 0.062 0.000 1.024 105 S CB 2.133 65.556 63.200 0.370 0.000 0.921 105 S HN 0.335 nan 8.310 nan 0.000 0.527 106 E N 0.906 121.200 120.200 0.156 0.000 2.045 106 E HA 0.017 4.366 4.350 -0.001 0.000 0.190 106 E C -0.041 176.591 176.600 0.053 0.000 0.968 106 E CA 0.630 57.094 56.400 0.106 0.000 0.813 106 E CB -0.194 29.525 29.700 0.032 0.000 0.780 106 E HN 0.770 nan 8.360 nan 0.000 0.455 107 H N 0.419 119.610 119.070 0.201 0.000 2.607 107 H HA 0.162 4.718 4.556 -0.001 0.000 0.367 107 H C 0.070 175.587 175.328 0.315 0.000 1.181 107 H CA 0.444 56.617 56.048 0.208 0.000 1.402 107 H CB 1.053 30.953 29.762 0.230 0.000 1.474 107 H HN 0.035 nan 8.280 nan 0.000 0.596 108 T N -1.291 113.432 114.554 0.283 0.000 2.896 108 T HA 0.600 4.949 4.350 -0.001 0.000 0.297 108 T C -1.090 173.624 174.700 0.024 0.000 1.108 108 T CA -1.011 61.149 62.100 0.099 0.000 1.004 108 T CB 1.148 70.011 68.868 -0.009 0.000 1.159 108 T HN 0.275 nan 8.240 nan 0.000 0.499 109 V N 2.264 122.132 119.914 -0.076 0.000 2.376 109 V HA 0.396 4.516 4.120 -0.001 0.000 0.287 109 V C -0.356 175.668 176.094 -0.117 0.000 1.015 109 V CA -0.624 61.606 62.300 -0.116 0.000 0.834 109 V CB 0.699 32.494 31.823 -0.047 0.000 1.001 109 V HN 1.129 nan 8.190 nan 0.000 0.428 110 D N 4.467 124.790 120.400 -0.129 0.000 2.772 110 D HA -0.170 4.470 4.640 -0.001 0.000 0.233 110 D C 1.069 177.303 176.300 -0.111 0.000 1.143 110 D CA 0.972 54.901 54.000 -0.118 0.000 0.700 110 D CB -0.363 40.376 40.800 -0.101 0.000 1.076 110 D HN 0.817 nan 8.370 nan 0.000 0.430 111 K N -2.502 117.835 120.400 -0.105 0.000 3.553 111 K HA -0.246 4.074 4.320 -0.001 0.000 0.303 111 K C 0.547 177.075 176.600 -0.120 0.000 1.327 111 K CA 1.435 57.664 56.287 -0.095 0.000 0.983 111 K CB -1.405 31.045 32.500 -0.083 0.000 1.275 111 K HN 0.607 nan 8.250 nan 0.000 0.453 112 K N 2.273 122.577 120.400 -0.161 0.000 2.298 112 K HA 0.186 4.505 4.320 -0.001 0.000 0.280 112 K C -0.371 176.051 176.600 -0.297 0.000 1.032 112 K CA -0.058 56.083 56.287 -0.244 0.000 0.958 112 K CB 0.622 32.934 32.500 -0.313 0.000 0.978 112 K HN -0.024 nan 8.250 nan 0.000 0.472 113 K N 2.832 123.044 120.400 -0.313 0.000 2.156 113 K HA 0.253 4.572 4.320 -0.001 0.000 0.254 113 K C -1.020 175.350 176.600 -0.383 0.000 0.950 113 K CA -0.732 55.389 56.287 -0.275 0.000 0.849 113 K CB 1.080 33.432 32.500 -0.247 0.000 1.100 113 K HN 0.394 nan 8.250 nan 0.000 0.434 114 Y N -0.511 119.703 120.300 -0.144 0.000 2.568 114 Y HA 0.265 4.814 4.550 -0.001 0.000 0.327 114 Y C 1.183 177.075 175.900 -0.013 0.000 1.163 114 Y CA -0.410 57.650 58.100 -0.066 0.000 1.219 114 Y CB 1.437 39.892 38.460 -0.009 0.000 1.308 114 Y HN 0.749 nan 8.280 nan 0.000 0.503 115 A N 0.701 123.648 122.820 0.211 0.000 2.121 115 A HA 0.425 4.745 4.320 -0.001 0.000 0.218 115 A C 0.643 178.358 177.584 0.219 0.000 1.154 115 A CA 1.493 53.620 52.037 0.150 0.000 0.679 115 A CB -0.568 18.505 19.000 0.121 0.000 0.795 115 A HN 0.783 nan 8.150 nan 0.000 0.458 116 A N -1.705 121.295 122.820 0.300 0.000 2.515 116 A HA 0.646 4.966 4.320 -0.001 0.000 0.292 116 A C -1.088 176.747 177.584 0.417 0.000 1.065 116 A CA -0.262 52.008 52.037 0.389 0.000 0.641 116 A CB 0.540 19.808 19.000 0.448 0.000 1.306 116 A HN 0.209 nan 8.150 nan 0.000 0.441 117 E N -0.155 120.302 120.200 0.427 0.000 2.304 117 E HA 0.519 4.869 4.350 -0.001 0.000 0.277 117 E C -2.037 174.653 176.600 0.150 0.000 0.898 117 E CA -0.644 55.921 56.400 0.275 0.000 0.764 117 E CB 1.843 31.673 29.700 0.216 0.000 1.216 117 E HN 0.812 nan 8.360 nan 0.000 0.419 118 L N 4.363 125.604 121.223 0.030 0.000 2.307 118 L HA 0.442 4.781 4.340 -0.001 0.000 0.282 118 L C -1.459 175.328 176.870 -0.140 0.000 1.051 118 L CA -0.098 54.583 54.840 -0.266 0.000 0.804 118 L CB 1.049 42.939 42.059 -0.282 0.000 1.197 118 L HN 0.630 nan 8.230 nan 0.000 0.431 119 H N 5.533 124.409 119.070 -0.323 0.000 2.708 119 H HA 0.463 5.019 4.556 -0.001 0.000 0.320 119 H C -1.114 174.056 175.328 -0.264 0.000 0.991 119 H CA -0.848 55.062 56.048 -0.231 0.000 1.243 119 H CB 1.371 30.978 29.762 -0.258 0.000 1.446 119 H HN 0.477 nan 8.280 nan 0.000 0.502 120 L N 4.576 125.794 121.223 -0.009 0.000 2.262 120 L HA 0.265 4.605 4.340 -0.001 0.000 0.288 120 L C -0.365 176.424 176.870 -0.136 0.000 1.035 120 L CA -0.690 54.117 54.840 -0.056 0.000 0.820 120 L CB 1.186 43.245 42.059 0.001 0.000 1.204 120 L HN 0.354 nan 8.230 nan 0.000 0.424 121 V N 2.915 122.726 119.914 -0.172 0.000 2.432 121 V HA 0.368 4.488 4.120 -0.001 0.000 0.275 121 V C -0.418 175.555 176.094 -0.201 0.000 1.043 121 V CA -0.602 61.653 62.300 -0.075 0.000 0.925 121 V CB 0.707 32.595 31.823 0.109 0.000 0.985 121 V HN 0.655 nan 8.190 nan 0.000 0.466 122 H N 3.196 122.346 119.070 0.133 0.000 2.821 122 H HA 0.669 5.225 4.556 -0.001 0.000 0.373 122 H C -0.752 174.817 175.328 0.402 0.000 1.165 122 H CA -0.821 55.342 56.048 0.191 0.000 1.154 122 H CB 1.535 31.353 29.762 0.093 0.000 1.765 122 H HN 0.786 nan 8.280 nan 0.000 0.549 123 W N 0.821 122.379 121.300 0.430 0.000 2.761 123 W HA 0.463 5.122 4.660 -0.000 0.000 0.340 123 W C -0.806 175.804 176.519 0.151 0.000 1.072 123 W CA -0.871 56.692 57.345 0.364 0.000 1.215 123 W CB 1.060 30.743 29.460 0.372 0.000 1.420 123 W HN 0.431 nan 8.180 nan 0.000 0.519 124 N N 2.884 121.669 118.700 0.141 0.000 2.452 124 N HA 0.016 4.756 4.740 -0.001 0.000 0.266 124 N C 0.579 176.033 175.510 -0.094 0.000 1.175 124 N CA 0.537 53.277 53.050 -0.516 0.000 0.945 124 N CB 1.035 39.261 38.487 -0.435 0.000 1.063 124 N HN 0.535 nan 8.380 nan 0.000 0.472 128 Y N 1.788 122.142 120.300 0.089 0.000 2.485 128 Y HA 0.344 4.893 4.550 -0.001 0.000 0.260 128 Y C 1.761 177.711 175.900 0.084 0.000 1.173 128 Y CA 0.545 58.690 58.100 0.074 0.000 1.252 128 Y CB 1.068 39.558 38.460 0.051 0.000 1.123 128 Y HN 0.480 nan 8.280 nan 0.000 0.524 129 G N 0.705 109.669 108.800 0.274 0.000 3.329 129 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.220 129 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.220 129 G C -0.105 174.858 174.900 0.105 0.000 1.358 129 G CA 0.611 45.828 45.100 0.194 0.000 0.856 129 G HN 0.479 nan 8.290 nan 0.000 0.551 130 D N -1.835 118.450 120.400 -0.191 0.000 2.639 130 D HA 0.560 5.200 4.640 -0.001 0.000 0.271 130 D C 0.529 176.318 176.300 -0.852 0.000 1.254 130 D CA -0.232 53.334 54.000 -0.724 0.000 0.810 130 D CB -0.093 40.515 40.800 -0.321 0.000 1.351 130 D HN 0.287 nan 8.370 nan 0.000 0.427 131 F N 1.075 120.277 119.950 -1.248 0.000 2.065 131 F HA -0.009 4.518 4.527 -0.001 0.000 0.298 131 F C 2.338 177.918 175.800 -0.367 0.000 1.112 131 F CA 2.875 60.387 58.000 -0.814 0.000 1.212 131 F CB -0.674 37.948 39.000 -0.630 0.000 0.975 131 F HN 0.557 nan 8.300 nan 0.000 0.476 132 G N 0.188 108.865 108.800 -0.206 0.000 2.513 132 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.219 132 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.219 132 G C 1.869 176.620 174.900 -0.248 0.000 1.160 132 G CA 1.038 46.019 45.100 -0.199 0.000 0.767 132 G HN 0.220 nan 8.290 nan 0.000 0.571 133 K N 0.625 120.894 120.400 -0.218 0.000 2.103 133 K HA 0.146 4.465 4.320 -0.001 0.000 0.204 133 K C 2.927 179.348 176.600 -0.298 0.000 1.052 133 K CA 0.984 57.153 56.287 -0.197 0.000 0.945 133 K CB -0.490 31.950 32.500 -0.100 0.000 0.722 133 K HN 0.266 nan 8.250 nan 0.000 0.443 134 A N 1.262 123.911 122.820 -0.285 0.000 1.972 134 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 134 A C 2.107 179.482 177.584 -0.349 0.000 1.169 134 A CA 1.761 53.632 52.037 -0.277 0.000 0.635 134 A CB -0.666 18.339 19.000 0.008 0.000 0.810 134 A HN 0.167 nan 8.150 nan 0.000 0.446 135 V N -3.020 116.639 119.914 -0.425 0.000 3.444 135 V HA -0.068 4.052 4.120 -0.001 0.000 0.271 135 V C 1.357 177.300 176.094 -0.251 0.000 1.188 135 V CA 1.404 63.490 62.300 -0.356 0.000 1.168 135 V CB -0.689 30.878 31.823 -0.426 0.000 0.810 135 V HN 0.520 nan 8.190 nan 0.000 0.500 136 Q N 0.114 119.751 119.800 -0.271 0.000 2.319 136 Q HA 0.285 4.625 4.340 -0.001 0.000 0.202 136 Q C 0.052 175.916 176.000 -0.228 0.000 0.896 136 Q CA 0.256 55.931 55.803 -0.214 0.000 0.942 136 Q CB 0.579 29.197 28.738 -0.199 0.000 1.083 136 Q HN 0.683 nan 8.270 nan 0.000 0.510 137 Q N 0.426 120.055 119.800 -0.286 0.000 2.365 137 Q HA 0.255 4.595 4.340 -0.001 0.000 0.269 137 Q C -1.821 174.112 176.000 -0.111 0.000 1.061 137 Q CA -1.910 53.743 55.803 -0.251 0.000 0.816 137 Q CB 1.969 30.390 28.738 -0.528 0.000 1.325 137 Q HN -0.098 nan 8.270 nan 0.000 0.446 138 P HA -0.155 nan 4.420 nan 0.000 0.219 138 P C 0.291 177.616 177.300 0.043 0.000 1.146 138 P CA 1.425 64.529 63.100 0.007 0.000 0.808 138 P CB 0.376 32.091 31.700 0.025 0.000 0.779 139 D N -1.017 119.440 120.400 0.095 0.000 2.643 139 D HA 0.118 4.758 4.640 -0.001 0.000 0.244 139 D C 1.521 178.001 176.300 0.300 0.000 1.257 139 D CA -0.429 53.680 54.000 0.182 0.000 0.831 139 D CB -0.840 40.085 40.800 0.207 0.000 1.043 139 D HN 0.038 nan 8.370 nan 0.000 0.488 140 G N 0.196 109.103 108.800 0.178 0.000 2.464 140 G HA2 0.146 4.106 3.960 -0.001 0.000 0.217 140 G HA3 0.146 4.106 3.960 -0.001 0.000 0.217 140 G C 0.686 175.777 174.900 0.317 0.000 1.138 140 G CA 0.247 45.471 45.100 0.207 0.000 0.793 140 G HN 0.295 nan 8.290 nan 0.000 0.539 141 L N -0.404 120.961 121.223 0.237 0.000 2.333 141 L HA 0.755 5.095 4.340 -0.001 0.000 0.263 141 L C -0.721 176.162 176.870 0.022 0.000 1.014 141 L CA -1.184 53.796 54.840 0.234 0.000 0.820 141 L CB 2.534 44.648 42.059 0.092 0.000 1.352 141 L HN 0.002 nan 8.230 nan 0.000 0.421 142 A N 1.859 124.626 122.820 -0.087 0.000 2.385 142 A HA 0.739 5.059 4.320 -0.001 0.000 0.290 142 A C -1.189 176.253 177.584 -0.236 0.000 1.094 142 A CA -0.424 51.365 52.037 -0.412 0.000 0.729 142 A CB 1.466 19.907 19.000 -0.933 0.000 1.194 142 A HN 0.327 nan 8.150 nan 0.000 0.442 143 V N 3.245 122.893 119.914 -0.444 0.000 2.417 143 V HA 0.443 4.562 4.120 -0.001 0.000 0.291 143 V C -0.507 175.413 176.094 -0.290 0.000 1.024 143 V CA -0.554 61.498 62.300 -0.414 0.000 0.861 143 V CB 1.456 32.691 31.823 -0.979 0.000 0.985 143 V HN 0.821 nan 8.190 nan 0.000 0.436 144 L N 5.045 126.244 121.223 -0.040 0.000 2.257 144 L HA 0.833 5.172 4.340 -0.001 0.000 0.290 144 L C 0.480 177.411 176.870 0.101 0.000 1.044 144 L CA 0.376 55.224 54.840 0.013 0.000 0.810 144 L CB 0.880 42.970 42.059 0.051 0.000 1.193 144 L HN 0.705 nan 8.230 nan 0.000 0.425 145 G N 5.634 114.532 108.800 0.164 0.000 2.372 145 G HA2 0.646 4.606 3.960 -0.001 0.000 0.323 145 G HA3 0.646 4.606 3.960 -0.001 0.000 0.323 145 G C -1.214 173.672 174.900 -0.023 0.000 1.152 145 G CA -0.375 44.855 45.100 0.216 0.000 0.906 145 G HN 0.480 nan 8.290 nan 0.000 0.460 146 I N 1.356 121.887 120.570 -0.064 0.000 2.498 146 I HA 0.410 4.580 4.170 -0.001 0.000 0.290 146 I C -0.744 175.295 176.117 -0.130 0.000 1.032 146 I CA -0.680 60.551 61.300 -0.114 0.000 1.073 146 I CB 1.854 39.845 38.000 -0.015 0.000 1.251 146 I HN 0.277 nan 8.210 nan 0.000 0.426 147 F N 5.695 125.633 119.950 -0.019 0.000 2.399 147 F HA 0.515 5.042 4.527 -0.001 0.000 0.342 147 F C -0.120 175.623 175.800 -0.095 0.000 1.106 147 F CA -0.412 57.504 58.000 -0.140 0.000 1.196 147 F CB 0.673 39.292 39.000 -0.634 0.000 1.163 147 F HN 0.100 nan 8.300 nan 0.000 0.547 148 L N 3.576 124.940 121.223 0.235 0.000 2.341 148 L HA 0.467 4.807 4.340 -0.001 0.000 0.278 148 L C -0.292 176.709 176.870 0.218 0.000 1.005 148 L CA -0.701 54.256 54.840 0.195 0.000 0.818 148 L CB 1.694 43.887 42.059 0.223 0.000 1.259 148 L HN 0.584 nan 8.230 nan 0.000 0.418 149 K N 2.026 122.533 120.400 0.179 0.000 2.328 149 K HA 0.757 5.076 4.320 -0.001 0.000 0.246 149 K C -1.233 175.431 176.600 0.106 0.000 0.955 149 K CA -0.842 55.571 56.287 0.209 0.000 0.817 149 K CB 2.067 34.728 32.500 0.268 0.000 1.208 149 K HN 0.200 nan 8.250 nan 0.000 0.432 150 V N 2.091 122.051 119.914 0.076 0.000 2.508 150 V HA 0.431 4.550 4.120 -0.001 0.000 0.281 150 V C 0.723 176.833 176.094 0.026 0.000 1.041 150 V CA 0.987 63.305 62.300 0.030 0.000 1.016 150 V CB 0.246 32.078 31.823 0.014 0.000 0.984 150 V HN 1.089 nan 8.190 nan 0.000 0.478 151 G N 3.642 112.450 108.800 0.013 0.000 2.725 151 G HA2 0.290 4.250 3.960 -0.001 0.000 0.098 151 G HA3 0.290 4.250 3.960 -0.001 0.000 0.098 151 G C -0.185 174.716 174.900 0.003 0.000 1.188 151 G CA 0.195 45.302 45.100 0.012 0.000 1.237 151 G HN 0.875 nan 8.290 nan 0.000 0.596 152 S N 0.430 116.134 115.700 0.007 0.000 2.576 152 S HA 0.644 5.113 4.470 -0.001 0.000 0.276 152 S C 0.600 175.200 174.600 -0.000 0.000 1.339 152 S CA 0.561 58.762 58.200 0.003 0.000 1.039 152 S CB 1.225 64.429 63.200 0.007 0.000 0.902 152 S HN 1.895 nan 8.310 nan 0.000 0.516 153 A N 1.656 124.473 122.820 -0.005 0.000 2.483 153 A HA 0.424 4.743 4.320 -0.001 0.000 0.238 153 A C 0.306 177.895 177.584 0.008 0.000 1.070 153 A CA -0.330 51.702 52.037 -0.009 0.000 0.770 153 A CB -0.098 18.895 19.000 -0.011 0.000 1.008 153 A HN 0.812 nan 8.150 nan 0.000 0.497 154 K N 2.947 123.356 120.400 0.014 0.000 2.281 154 K HA 0.455 4.774 4.320 -0.001 0.000 0.272 154 K C -2.229 174.405 176.600 0.056 0.000 1.048 154 K CA -2.147 54.164 56.287 0.040 0.000 0.898 154 K CB 1.095 33.630 32.500 0.058 0.000 1.128 154 K HN 0.298 nan 8.250 nan 0.000 0.460 155 P HA -0.128 nan 4.420 nan 0.000 0.215 155 P C 0.857 178.217 177.300 0.100 0.000 1.157 155 P CA 1.234 64.371 63.100 0.061 0.000 0.874 155 P CB 0.231 31.956 31.700 0.042 0.000 0.790 156 G N -0.924 107.941 108.800 0.108 0.000 2.625 156 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.214 156 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.214 156 G C 1.220 176.317 174.900 0.329 0.000 1.132 156 G CA 0.167 45.359 45.100 0.154 0.000 0.782 156 G HN 0.247 nan 8.290 nan 0.000 0.538 157 L N -0.716 120.671 121.223 0.274 0.000 2.590 157 L HA 0.373 4.713 4.340 -0.001 0.000 0.227 157 L C 2.374 179.390 176.870 0.244 0.000 1.099 157 L CA 0.732 55.760 54.840 0.313 0.000 0.872 157 L CB 0.217 42.396 42.059 0.199 0.000 1.088 157 L HN 0.110 nan 8.230 nan 0.000 0.479 158 Q N 0.357 120.272 119.800 0.191 0.000 2.096 158 Q HA -0.218 4.122 4.340 -0.001 0.000 0.204 158 Q C 2.079 178.180 176.000 0.168 0.000 0.982 158 Q CA 1.883 57.767 55.803 0.134 0.000 0.850 158 Q CB -0.063 28.733 28.738 0.097 0.000 0.901 158 Q HN 0.440 nan 8.270 nan 0.000 0.422 159 K N -0.950 119.610 120.400 0.266 0.000 2.152 159 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 159 K C 1.940 178.718 176.600 0.296 0.000 1.048 159 K CA 1.367 57.825 56.287 0.285 0.000 0.933 159 K CB -0.076 32.661 32.500 0.395 0.000 0.721 159 K HN 0.090 nan 8.250 nan 0.000 0.447 160 V N 0.726 120.777 119.914 0.229 0.000 2.244 160 V HA -0.209 3.911 4.120 -0.001 0.000 0.244 160 V C 2.246 178.320 176.094 -0.033 0.000 1.042 160 V CA 1.450 63.784 62.300 0.057 0.000 1.006 160 V CB -0.344 31.549 31.823 0.116 0.000 0.641 160 V HN 0.058 nan 8.190 nan 0.000 0.446 161 V N 0.435 120.368 119.914 0.032 0.000 2.469 161 V HA -0.266 3.854 4.120 -0.001 0.000 0.251 161 V C 2.022 178.087 176.094 -0.049 0.000 1.064 161 V CA 2.121 64.406 62.300 -0.025 0.000 1.066 161 V CB -0.718 31.087 31.823 -0.029 0.000 0.667 161 V HN 0.576 nan 8.190 nan 0.000 0.461 162 D N -1.081 119.321 120.400 0.002 0.000 2.371 162 D HA -0.039 4.601 4.640 -0.001 0.000 0.221 162 D C 1.502 177.796 176.300 -0.009 0.000 0.986 162 D CA 0.631 54.634 54.000 0.005 0.000 0.899 162 D CB 0.524 41.349 40.800 0.042 0.000 0.902 162 D HN 0.373 nan 8.370 nan 0.000 0.530 163 V N 0.151 120.039 119.914 -0.043 0.000 3.477 163 V HA 0.118 4.237 4.120 -0.001 0.000 0.297 163 V C 1.571 177.559 176.094 -0.177 0.000 1.433 163 V CA 0.102 62.360 62.300 -0.070 0.000 1.052 163 V CB -0.021 31.799 31.823 -0.004 0.000 0.895 163 V HN 0.099 nan 8.190 nan 0.000 0.438 164 L N -0.319 120.766 121.223 -0.229 0.000 2.353 164 L HA -0.077 4.263 4.340 -0.001 0.000 0.220 164 L C 1.973 178.731 176.870 -0.188 0.000 1.133 164 L CA 1.197 55.861 54.840 -0.293 0.000 0.798 164 L CB -0.497 41.360 42.059 -0.336 0.000 0.922 164 L HN 0.337 nan 8.230 nan 0.000 0.445 165 D N -0.180 120.145 120.400 -0.125 0.000 2.219 165 D HA -0.112 4.528 4.640 -0.001 0.000 0.205 165 D C 2.265 178.518 176.300 -0.078 0.000 0.970 165 D CA 1.520 55.469 54.000 -0.086 0.000 0.851 165 D CB 0.126 40.890 40.800 -0.060 0.000 0.943 165 D HN 0.361 nan 8.370 nan 0.000 0.488 166 S N 0.231 115.879 115.700 -0.087 0.000 2.562 166 S HA -0.011 4.459 4.470 -0.001 0.000 0.221 166 S C 1.378 175.929 174.600 -0.082 0.000 0.975 166 S CA -0.156 58.001 58.200 -0.071 0.000 0.918 166 S CB -0.458 62.707 63.200 -0.059 0.000 0.772 166 S HN 0.435 nan 8.310 nan 0.000 0.531 167 I N -2.551 117.952 120.570 -0.111 0.000 2.900 167 I HA 0.505 4.675 4.170 -0.001 0.000 0.331 167 I C 0.733 176.793 176.117 -0.096 0.000 1.427 167 I CA -0.739 60.497 61.300 -0.107 0.000 0.836 167 I CB 0.616 38.529 38.000 -0.145 0.000 2.115 167 I HN -0.082 nan 8.210 nan 0.000 0.578 168 K N 1.597 121.955 120.400 -0.071 0.000 2.148 168 K HA 0.006 4.325 4.320 -0.001 0.000 0.204 168 K C 0.713 177.299 176.600 -0.024 0.000 1.050 168 K CA 1.726 57.982 56.287 -0.052 0.000 0.942 168 K CB 0.187 32.663 32.500 -0.039 0.000 0.724 168 K HN 0.714 nan 8.250 nan 0.000 0.446 169 T N -1.379 113.165 114.554 -0.016 0.000 2.918 169 T HA 0.208 4.557 4.350 -0.001 0.000 0.286 169 T C -0.579 174.125 174.700 0.007 0.000 1.026 169 T CA -1.116 60.988 62.100 0.006 0.000 1.031 169 T CB 1.713 70.587 68.868 0.010 0.000 1.046 169 T HN -0.044 nan 8.240 nan 0.000 0.479 170 K N 0.668 121.085 120.400 0.028 0.000 2.477 170 K HA 0.102 4.422 4.320 -0.001 0.000 0.275 170 K C 1.366 177.967 176.600 0.002 0.000 1.054 170 K CA 1.677 57.977 56.287 0.023 0.000 1.135 170 K CB -0.692 31.832 32.500 0.039 0.000 0.854 170 K HN 1.199 nan 8.250 nan 0.000 0.484 171 G N 3.592 112.385 108.800 -0.011 0.000 2.259 171 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 171 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 171 G C -0.184 174.702 174.900 -0.025 0.000 1.001 171 G CA 0.001 45.090 45.100 -0.017 0.000 0.627 171 G HN 0.597 nan 8.290 nan 0.000 0.501 172 K N 1.141 121.524 120.400 -0.028 0.000 2.202 172 K HA 0.604 4.923 4.320 -0.001 0.000 0.264 172 K C 0.387 176.956 176.600 -0.052 0.000 1.010 172 K CA 0.516 56.781 56.287 -0.037 0.000 0.940 172 K CB 1.316 33.792 32.500 -0.039 0.000 0.983 172 K HN 0.633 nan 8.250 nan 0.000 0.475 173 S N -0.583 115.085 115.700 -0.053 0.000 2.625 173 S HA 0.832 5.302 4.470 -0.001 0.000 0.271 173 S C -1.565 173.000 174.600 -0.058 0.000 1.161 173 S CA -0.986 57.175 58.200 -0.066 0.000 0.820 173 S CB 2.040 65.205 63.200 -0.057 0.000 1.137 173 S HN 0.731 nan 8.310 nan 0.000 0.470 174 A N 0.700 123.484 122.820 -0.061 0.000 2.604 174 A HA 0.675 4.994 4.320 -0.001 0.000 0.295 174 A C -1.649 175.939 177.584 0.006 0.000 1.067 174 A CA -0.831 51.188 52.037 -0.028 0.000 0.683 174 A CB 0.860 19.841 19.000 -0.030 0.000 1.281 174 A HN 0.778 nan 8.150 nan 0.000 0.407 175 D N 0.190 120.608 120.400 0.030 0.000 2.443 175 D HA 0.353 4.992 4.640 -0.001 0.000 0.239 175 D C -1.113 175.282 176.300 0.158 0.000 1.136 175 D CA 1.371 55.404 54.000 0.055 0.000 0.879 175 D CB 0.591 41.407 40.800 0.027 0.000 1.195 175 D HN 0.350 nan 8.370 nan 0.000 0.443 176 F N 1.543 121.441 119.950 -0.086 0.000 3.167 176 F HA 0.090 4.616 4.527 -0.000 0.000 0.389 176 F C -0.319 175.433 175.800 -0.080 0.000 1.233 176 F CA -0.557 57.388 58.000 -0.092 0.000 1.238 176 F CB 0.599 39.510 39.000 -0.148 0.000 1.971 176 F HN 0.111 nan 8.300 nan 0.000 0.651 177 T N -0.542 113.893 114.554 -0.198 0.000 2.928 177 T HA 0.416 4.765 4.350 -0.001 0.000 0.284 177 T C 0.278 174.857 174.700 -0.202 0.000 1.008 177 T CA -0.346 61.657 62.100 -0.162 0.000 1.057 177 T CB 1.487 70.306 68.868 -0.082 0.000 1.018 177 T HN 0.479 nan 8.240 nan 0.000 0.493 178 N N -1.313 117.324 118.700 -0.105 0.000 2.776 178 N HA -0.168 4.572 4.740 -0.001 0.000 0.250 178 N C -1.051 174.435 175.510 -0.041 0.000 1.112 178 N CA 0.534 53.547 53.050 -0.063 0.000 0.733 178 N CB -1.951 36.495 38.487 -0.068 0.000 1.097 178 N HN 0.675 nan 8.380 nan 0.000 0.558 179 F N 1.503 121.349 119.950 -0.173 0.000 2.410 179 F HA 0.343 4.870 4.527 -0.000 0.000 0.348 179 F C 0.314 176.197 175.800 0.138 0.000 1.106 179 F CA -1.000 56.966 58.000 -0.056 0.000 1.163 179 F CB 0.723 39.712 39.000 -0.019 0.000 1.129 179 F HN -0.031 nan 8.300 nan 0.000 0.516 180 D N 8.565 128.563 120.400 -0.670 0.000 2.412 180 D HA 0.231 4.871 4.640 -0.001 0.000 0.224 180 D C -1.681 174.308 176.300 -0.519 0.000 1.093 180 D CA -2.062 51.701 54.000 -0.395 0.000 0.850 180 D CB 1.683 42.330 40.800 -0.254 0.000 1.046 180 D HN 0.329 nan 8.370 nan 0.000 0.507 181 P HA -0.079 nan 4.420 nan 0.000 0.228 181 P C 1.061 178.364 177.300 0.005 0.000 1.151 181 P CA 0.357 63.426 63.100 -0.052 0.000 0.770 181 P CB 0.482 32.072 31.700 -0.183 0.000 0.786 182 R N -0.159 120.363 120.500 0.036 0.000 2.193 182 R HA -0.008 4.332 4.340 -0.001 0.000 0.229 182 R C 2.365 178.676 176.300 0.018 0.000 1.110 182 R CA 1.208 57.356 56.100 0.080 0.000 0.988 182 R CB -0.887 29.448 30.300 0.058 0.000 0.871 182 R HN 0.233 nan 8.270 nan 0.000 0.458 183 G N 0.031 108.807 108.800 -0.040 0.000 2.956 183 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.207 183 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.207 183 G C 0.983 175.911 174.900 0.046 0.000 1.162 183 G CA 0.057 45.150 45.100 -0.013 0.000 0.796 183 G HN 0.175 nan 8.290 nan 0.000 0.527 184 L N -0.081 121.174 121.223 0.053 0.000 2.906 184 L HA 0.415 4.755 4.340 -0.001 0.000 0.255 184 L C 0.104 177.004 176.870 0.049 0.000 1.166 184 L CA -0.126 54.758 54.840 0.074 0.000 0.977 184 L CB 0.349 42.439 42.059 0.052 0.000 1.313 184 L HN 0.031 nan 8.230 nan 0.000 0.549 185 L N 1.605 122.853 121.223 0.042 0.000 2.307 185 L HA 0.470 4.809 4.340 -0.001 0.000 0.282 185 L C -1.860 175.020 176.870 0.017 0.000 1.051 185 L CA -1.753 53.104 54.840 0.028 0.000 0.804 185 L CB 0.866 42.939 42.059 0.024 0.000 1.197 185 L HN -0.125 nan 8.230 nan 0.000 0.431 186 P HA 0.188 nan 4.420 nan 0.000 0.289 186 P C 0.070 177.362 177.300 -0.013 0.000 1.299 186 P CA -0.458 62.643 63.100 0.002 0.000 0.766 186 P CB 1.225 32.926 31.700 0.000 0.000 1.226 187 E N -0.492 119.697 120.200 -0.018 0.000 2.017 187 E HA -0.071 4.279 4.350 -0.001 0.000 0.193 187 E C 0.932 177.509 176.600 -0.039 0.000 0.997 187 E CA 1.058 57.442 56.400 -0.027 0.000 0.804 187 E CB -0.351 29.333 29.700 -0.027 0.000 0.757 187 E HN 0.365 nan 8.360 nan 0.000 0.448 188 S N -0.222 115.446 115.700 -0.054 0.000 2.584 188 S HA 0.175 4.645 4.470 -0.001 0.000 0.273 188 S C 0.558 175.120 174.600 -0.064 0.000 1.311 188 S CA -0.462 57.694 58.200 -0.073 0.000 1.034 188 S CB 0.614 63.742 63.200 -0.119 0.000 0.939 188 S HN 0.174 nan 8.310 nan 0.000 0.513 189 L N 2.464 123.660 121.223 -0.046 0.000 2.769 189 L HA 0.289 4.629 4.340 -0.001 0.000 0.240 189 L C -0.083 176.829 176.870 0.071 0.000 1.163 189 L CA -0.322 54.522 54.840 0.007 0.000 0.962 189 L CB -0.089 41.981 42.059 0.019 0.000 1.258 189 L HN 0.535 nan 8.230 nan 0.000 0.513 190 D N 1.247 121.593 120.400 -0.091 0.000 2.478 190 D HA 0.151 4.790 4.640 -0.001 0.000 0.234 190 D C -0.391 175.818 176.300 -0.152 0.000 1.154 190 D CA 0.925 54.783 54.000 -0.236 0.000 0.874 190 D CB 0.506 40.893 40.800 -0.688 0.000 1.198 190 D HN 0.142 nan 8.370 nan 0.000 0.455 191 Y N -1.873 118.352 120.300 -0.126 0.000 2.725 191 Y HA 0.611 5.160 4.550 -0.001 0.000 0.333 191 Y C -1.736 174.152 175.900 -0.021 0.000 1.242 191 Y CA -1.455 56.580 58.100 -0.109 0.000 1.059 191 Y CB 1.021 39.483 38.460 0.004 0.000 1.306 191 Y HN 0.249 nan 8.280 nan 0.000 0.454 192 W N 0.740 122.318 121.300 0.464 0.000 2.761 192 W HA 0.639 5.299 4.660 -0.000 0.000 0.340 192 W C -0.900 175.892 176.519 0.456 0.000 1.072 192 W CA -0.772 56.785 57.345 0.352 0.000 1.215 192 W CB 2.365 31.994 29.460 0.282 0.000 1.420 192 W HN 0.728 nan 8.180 nan 0.000 0.519 193 T N 2.803 117.725 114.554 0.614 0.000 2.933 193 T HA 0.684 5.033 4.350 -0.001 0.000 0.305 193 T C -1.630 173.351 174.700 0.468 0.000 1.092 193 T CA -0.166 62.227 62.100 0.488 0.000 1.008 193 T CB 1.370 70.468 68.868 0.384 0.000 1.102 193 T HN 0.328 nan 8.240 nan 0.000 0.469 194 Y N 1.860 122.302 120.300 0.237 0.000 2.713 194 Y HA 0.790 5.339 4.550 -0.001 0.000 0.335 194 Y C -3.293 172.739 175.900 0.220 0.000 1.222 194 Y CA -2.490 55.725 58.100 0.191 0.000 1.061 194 Y CB 0.486 39.042 38.460 0.160 0.000 1.314 194 Y HN 0.409 nan 8.280 nan 0.000 0.453 195 P HA 0.550 nan 4.420 nan 0.000 0.293 195 P C -0.560 176.786 177.300 0.076 0.000 1.300 195 P CA 0.295 63.413 63.100 0.028 0.000 0.792 195 P CB 2.052 33.813 31.700 0.101 0.000 0.925 196 G N 1.747 110.595 108.800 0.079 0.000 3.039 196 G HA2 0.653 4.613 3.960 -0.001 0.000 0.202 196 G HA3 0.653 4.613 3.960 -0.001 0.000 0.202 196 G C -0.846 174.205 174.900 0.252 0.000 1.151 196 G CA -0.262 44.984 45.100 0.243 0.000 0.836 196 G HN 0.663 nan 8.290 nan 0.000 0.598 197 S N -1.628 114.293 115.700 0.369 0.000 2.840 197 S HA 0.728 5.198 4.470 -0.001 0.000 0.307 197 S C -0.631 174.174 174.600 0.341 0.000 1.180 197 S CA -0.779 57.575 58.200 0.256 0.000 0.846 197 S CB 0.746 64.041 63.200 0.158 0.000 1.233 197 S HN 0.607 nan 8.310 nan 0.000 0.548 198 L N 1.312 122.644 121.223 0.181 0.000 2.436 198 L HA 0.361 4.700 4.340 -0.001 0.000 0.265 198 L C 1.590 178.582 176.870 0.203 0.000 1.168 198 L CA -0.061 54.889 54.840 0.183 0.000 0.815 198 L CB 0.828 42.914 42.059 0.046 0.000 1.109 198 L HN 1.085 nan 8.230 nan 0.000 0.462 199 T N -3.894 110.821 114.554 0.269 0.000 3.086 199 T HA 0.093 4.442 4.350 -0.001 0.000 0.250 199 T C 0.459 175.247 174.700 0.148 0.000 1.074 199 T CA 0.061 62.310 62.100 0.247 0.000 0.988 199 T CB -0.274 68.782 68.868 0.313 0.000 0.988 199 T HN 0.723 nan 8.240 nan 0.000 0.530 200 T N -0.867 113.627 114.554 -0.100 0.000 2.900 200 T HA 0.632 4.981 4.350 -0.001 0.000 0.295 200 T C -3.395 170.753 174.700 -0.919 0.000 1.044 200 T CA -2.370 59.356 62.100 -0.624 0.000 0.995 200 T CB 1.758 70.359 68.868 -0.444 0.000 1.072 200 T HN -0.239 nan 8.240 nan 0.000 0.473 201 P HA 0.082 nan 4.420 nan 0.000 0.266 201 P C -1.533 175.163 177.300 -1.007 0.000 1.186 201 P CA -0.863 61.232 63.100 -1.675 0.000 0.767 201 P CB 0.084 30.190 31.700 -2.657 0.000 0.820 202 P HA 0.026 nan 4.420 nan 0.000 0.247 202 P C 0.201 177.238 177.300 -0.439 0.000 1.225 202 P CA 0.340 63.028 63.100 -0.686 0.000 0.768 202 P CB -0.147 31.406 31.700 -0.245 0.000 1.020 203 L N -2.777 118.202 121.223 -0.408 0.000 3.976 203 L HA -0.210 4.130 4.340 -0.001 0.000 0.418 203 L C 0.378 177.203 176.870 -0.074 0.000 1.177 203 L CA 0.056 54.780 54.840 -0.194 0.000 0.968 203 L CB -2.358 39.606 42.059 -0.159 0.000 1.933 203 L HN 0.089 nan 8.230 nan 0.000 0.976 204 L N 0.972 122.147 121.223 -0.080 0.000 2.540 204 L HA -0.011 4.328 4.340 -0.001 0.000 0.276 204 L C 1.292 178.159 176.870 -0.005 0.000 1.212 204 L CA 0.455 55.269 54.840 -0.043 0.000 0.893 204 L CB 0.125 42.141 42.059 -0.073 0.000 1.138 204 L HN 0.172 nan 8.230 nan 0.000 0.491 205 E N 3.098 123.304 120.200 0.010 0.000 2.148 205 E HA 0.064 4.414 4.350 -0.001 0.000 0.308 205 E C 0.142 176.750 176.600 0.013 0.000 1.278 205 E CA -0.214 56.208 56.400 0.036 0.000 1.368 205 E CB -0.025 29.703 29.700 0.047 0.000 1.229 205 E HN 0.709 nan 8.360 nan 0.000 0.494 206 C N -1.105 118.192 119.300 -0.005 0.000 2.969 206 C HA 0.458 4.918 4.460 -0.001 0.000 0.260 206 C C 0.254 175.225 174.990 -0.032 0.000 1.618 206 C CA -0.716 58.284 59.018 -0.029 0.000 1.774 206 C CB -1.112 26.582 27.740 -0.078 0.000 3.063 206 C HN 0.150 nan 8.230 nan 0.000 0.506 207 V N 1.317 121.209 119.914 -0.036 0.000 2.540 207 V HA 0.523 4.642 4.120 -0.001 0.000 0.302 207 V C 0.006 175.995 176.094 -0.176 0.000 1.035 207 V CA 0.209 62.417 62.300 -0.154 0.000 0.873 207 V CB 1.977 33.618 31.823 -0.304 0.000 0.992 207 V HN 0.439 nan 8.190 nan 0.000 0.428 208 T N 4.223 118.629 114.554 -0.247 0.000 2.743 208 T HA 0.354 4.704 4.350 -0.001 0.000 0.292 208 T C -0.689 173.807 174.700 -0.339 0.000 0.972 208 T CA -0.042 61.929 62.100 -0.215 0.000 0.967 208 T CB 0.206 68.963 68.868 -0.185 0.000 0.926 208 T HN 0.552 nan 8.240 nan 0.000 0.459 209 W N 3.541 124.648 121.300 -0.323 0.000 2.365 209 W HA 0.591 5.250 4.660 -0.001 0.000 0.316 209 W C -0.407 176.021 176.519 -0.151 0.000 1.164 209 W CA -0.776 56.404 57.345 -0.275 0.000 1.204 209 W CB 0.616 29.826 29.460 -0.417 0.000 1.213 209 W HN 0.380 nan 8.180 nan 0.000 0.539 210 I N 4.370 125.001 120.570 0.102 0.000 2.466 210 I HA 0.198 4.367 4.170 -0.001 0.000 0.279 210 I C -0.725 175.475 176.117 0.137 0.000 1.033 210 I CA -0.673 60.645 61.300 0.031 0.000 1.123 210 I CB 1.122 38.947 38.000 -0.293 0.000 1.237 210 I HN -0.026 nan 8.210 nan 0.000 0.460 211 V N 6.689 126.768 119.914 0.276 0.000 2.347 211 V HA 0.409 4.529 4.120 -0.001 0.000 0.280 211 V C 0.391 176.653 176.094 0.281 0.000 1.021 211 V CA -0.756 61.678 62.300 0.224 0.000 0.847 211 V CB 1.277 33.213 31.823 0.188 0.000 0.990 211 V HN 0.441 nan 8.190 nan 0.000 0.444 212 L N 4.141 125.445 121.223 0.134 0.000 2.426 212 L HA 0.262 4.602 4.340 -0.001 0.000 0.271 212 L C 1.608 178.537 176.870 0.099 0.000 1.169 212 L CA 0.002 54.895 54.840 0.087 0.000 0.836 212 L CB 0.479 42.555 42.059 0.028 0.000 1.112 212 L HN 0.686 nan 8.230 nan 0.000 0.465 213 K N 1.834 122.156 120.400 -0.130 0.000 2.116 213 K HA -0.041 4.278 4.320 -0.001 0.000 0.203 213 K C 0.689 177.286 176.600 -0.005 0.000 1.052 213 K CA 0.730 56.898 56.287 -0.200 0.000 0.952 213 K CB 0.270 32.334 32.500 -0.728 0.000 0.729 213 K HN 0.591 nan 8.250 nan 0.000 0.446 214 E N 2.451 122.615 120.200 -0.060 0.000 2.152 214 E HA 0.141 4.491 4.350 -0.001 0.000 0.285 214 E C -2.384 174.231 176.600 0.024 0.000 1.043 214 E CA -2.463 53.924 56.400 -0.021 0.000 0.839 214 E CB 1.013 30.679 29.700 -0.058 0.000 1.069 214 E HN 0.158 nan 8.360 nan 0.000 0.399 215 P HA 0.241 nan 4.420 nan 0.000 0.280 215 P C -0.291 177.030 177.300 0.034 0.000 1.272 215 P CA -0.467 62.645 63.100 0.021 0.000 0.819 215 P CB 1.040 32.682 31.700 -0.097 0.000 1.122 216 I N -2.432 118.170 120.570 0.053 0.000 2.607 216 I HA 0.540 4.710 4.170 -0.001 0.000 0.305 216 I C -0.315 175.842 176.117 0.067 0.000 0.995 216 I CA -0.744 60.591 61.300 0.058 0.000 1.148 216 I CB 1.754 39.797 38.000 0.072 0.000 1.323 216 I HN 0.063 nan 8.210 nan 0.000 0.461 217 S N 3.856 119.589 115.700 0.055 0.000 2.489 217 S HA 0.712 5.182 4.470 -0.001 0.000 0.291 217 S C -0.223 174.397 174.600 0.034 0.000 1.151 217 S CA -0.656 57.573 58.200 0.049 0.000 1.082 217 S CB 1.739 64.962 63.200 0.039 0.000 1.019 217 S HN 0.671 nan 8.310 nan 0.000 0.492 218 V N 0.147 120.070 119.914 0.016 0.000 3.078 218 V HA 0.875 4.994 4.120 -0.001 0.000 0.311 218 V C 0.032 176.100 176.094 -0.044 0.000 1.138 218 V CA -1.157 61.129 62.300 -0.024 0.000 1.007 218 V CB 1.559 33.342 31.823 -0.066 0.000 1.045 218 V HN 0.862 nan 8.190 nan 0.000 0.432 219 S N 0.947 116.608 115.700 -0.065 0.000 2.632 219 S HA 0.295 4.765 4.470 -0.001 0.000 0.267 219 S C 1.393 175.939 174.600 -0.090 0.000 1.276 219 S CA 0.432 58.594 58.200 -0.062 0.000 0.998 219 S CB 1.276 64.443 63.200 -0.054 0.000 0.953 219 S HN 1.559 nan 8.310 nan 0.000 0.547 220 S N 0.708 116.368 115.700 -0.066 0.000 2.383 220 S HA -0.155 4.314 4.470 -0.001 0.000 0.229 220 S C 1.531 176.072 174.600 -0.098 0.000 1.030 220 S CA 1.737 59.895 58.200 -0.070 0.000 1.002 220 S CB -0.818 62.357 63.200 -0.041 0.000 0.829 220 S HN 0.797 nan 8.310 nan 0.000 0.467 221 E N 1.024 121.168 120.200 -0.093 0.000 2.106 221 E HA -0.096 4.254 4.350 -0.001 0.000 0.192 221 E C 2.368 178.873 176.600 -0.158 0.000 0.984 221 E CA 1.272 57.611 56.400 -0.101 0.000 0.806 221 E CB -0.214 29.442 29.700 -0.073 0.000 0.750 221 E HN 0.644 nan 8.360 nan 0.000 0.458 222 Q N -0.137 119.543 119.800 -0.201 0.000 2.079 222 Q HA -0.099 4.241 4.340 -0.001 0.000 0.200 222 Q C 2.252 177.917 176.000 -0.559 0.000 0.974 222 Q CA 1.521 57.135 55.803 -0.315 0.000 0.840 222 Q CB 0.031 28.597 28.738 -0.286 0.000 0.898 222 Q HN 0.206 nan 8.270 nan 0.000 0.430 223 V N 1.050 120.651 119.914 -0.522 0.000 2.343 223 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 223 V C 2.200 178.038 176.094 -0.428 0.000 1.051 223 V CA 1.426 63.339 62.300 -0.645 0.000 1.036 223 V CB -0.686 30.940 31.823 -0.328 0.000 0.654 223 V HN 0.316 nan 8.190 nan 0.000 0.451 224 L N -0.325 120.753 121.223 -0.241 0.000 2.187 224 L HA -0.183 4.156 4.340 -0.001 0.000 0.213 224 L C 2.724 179.517 176.870 -0.128 0.000 1.100 224 L CA 1.462 56.224 54.840 -0.130 0.000 0.765 224 L CB -0.579 41.429 42.059 -0.085 0.000 0.904 224 L HN 0.289 nan 8.230 nan 0.000 0.437 225 K N -0.647 119.639 120.400 -0.191 0.000 2.097 225 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 225 K C 2.115 178.676 176.600 -0.066 0.000 1.050 225 K CA 1.190 57.400 56.287 -0.129 0.000 0.938 225 K CB -0.311 32.102 32.500 -0.145 0.000 0.718 225 K HN 0.175 nan 8.250 nan 0.000 0.442 226 F N 1.762 121.455 119.950 -0.428 0.000 2.126 226 F HA -0.131 4.395 4.527 -0.001 0.000 0.299 226 F C 2.140 177.712 175.800 -0.381 0.000 1.096 226 F CA 1.127 58.696 58.000 -0.718 0.000 1.255 226 F CB -0.808 37.303 39.000 -1.481 0.000 0.997 226 F HN 0.016 nan 8.300 nan 0.000 0.479 227 R N 0.172 120.681 120.500 0.014 0.000 2.328 227 R HA -0.089 4.251 4.340 -0.001 0.000 0.207 227 R C 1.670 178.036 176.300 0.111 0.000 1.056 227 R CA 0.550 56.763 56.100 0.188 0.000 1.016 227 R CB -0.251 30.144 30.300 0.157 0.000 0.872 227 R HN 0.284 nan 8.270 nan 0.000 0.471 228 K N 0.307 120.733 120.400 0.042 0.000 2.400 228 K HA 0.095 4.414 4.320 -0.001 0.000 0.194 228 K C 0.446 177.051 176.600 0.009 0.000 1.033 228 K CA 0.163 56.459 56.287 0.015 0.000 1.021 228 K CB 0.220 32.709 32.500 -0.018 0.000 0.808 228 K HN 0.093 nan 8.250 nan 0.000 0.505 229 L N 1.208 122.447 121.223 0.027 0.000 2.476 229 L HA 0.048 4.387 4.340 -0.001 0.000 0.255 229 L C 0.146 177.004 176.870 -0.020 0.000 1.218 229 L CA -0.008 54.839 54.840 0.012 0.000 0.819 229 L CB 0.329 42.431 42.059 0.072 0.000 1.119 229 L HN 0.138 nan 8.230 nan 0.000 0.485 230 N N -0.770 117.912 118.700 -0.030 0.000 2.292 230 N HA 0.304 5.043 4.740 -0.001 0.000 0.303 230 N C -0.162 175.342 175.510 -0.009 0.000 1.140 230 N CA -0.748 52.282 53.050 -0.033 0.000 0.788 230 N CB 1.785 40.288 38.487 0.027 0.000 1.361 230 N HN 0.335 nan 8.380 nan 0.000 0.489 231 F N 0.424 120.418 119.950 0.073 0.000 2.335 231 F HA 0.022 4.549 4.527 -0.000 0.000 0.296 231 F C 1.607 177.424 175.800 0.028 0.000 1.091 231 F CA 0.134 58.167 58.000 0.056 0.000 1.399 231 F CB -0.218 38.817 39.000 0.059 0.000 1.067 231 F HN 0.484 nan 8.300 nan 0.000 0.520 232 N N 0.729 119.561 118.700 0.220 0.000 2.354 232 N HA 0.167 4.906 4.740 -0.001 0.000 0.246 232 N C 0.462 176.017 175.510 0.074 0.000 1.285 232 N CA 0.335 53.457 53.050 0.120 0.000 0.925 232 N CB 0.691 39.236 38.487 0.097 0.000 1.174 232 N HN 0.108 nan 8.380 nan 0.000 0.478 233 G N -0.863 107.966 108.800 0.049 0.000 2.502 233 G HA2 0.166 4.126 3.960 -0.001 0.000 0.305 233 G HA3 0.166 4.126 3.960 -0.001 0.000 0.305 233 G C -0.558 174.357 174.900 0.025 0.000 1.190 233 G CA -0.602 44.517 45.100 0.031 0.000 0.933 233 G HN 0.754 nan 8.290 nan 0.000 0.503 234 E N -0.725 119.484 120.200 0.015 0.000 2.414 234 E HA 0.357 4.706 4.350 -0.001 0.000 0.263 234 E C 1.360 177.967 176.600 0.012 0.000 1.000 234 E CA 1.003 57.410 56.400 0.011 0.000 0.914 234 E CB 0.118 29.820 29.700 0.004 0.000 0.948 234 E HN 1.037 nan 8.360 nan 0.000 0.444 235 G N 3.466 112.274 108.800 0.012 0.000 2.225 235 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.254 235 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.254 235 G C -0.023 174.886 174.900 0.015 0.000 0.988 235 G CA 0.422 45.529 45.100 0.012 0.000 0.625 235 G HN 0.596 nan 8.290 nan 0.000 0.527 236 E N 0.907 121.119 120.200 0.021 0.000 2.250 236 E HA 0.492 4.842 4.350 -0.001 0.000 0.265 236 E C -2.408 174.210 176.600 0.030 0.000 1.033 236 E CA -2.047 54.368 56.400 0.024 0.000 0.888 236 E CB 0.714 30.431 29.700 0.028 0.000 1.151 236 E HN 0.110 nan 8.360 nan 0.000 0.412 237 P HA -0.070 nan 4.420 nan 0.000 0.266 237 P C -0.650 176.680 177.300 0.050 0.000 1.195 237 P CA 0.298 63.419 63.100 0.036 0.000 0.768 237 P CB 0.415 32.136 31.700 0.034 0.000 0.838 238 E N 2.471 122.701 120.200 0.050 0.000 2.384 238 E HA 0.023 4.373 4.350 -0.001 0.000 0.266 238 E C -0.570 176.081 176.600 0.085 0.000 1.012 238 E CA 0.160 56.597 56.400 0.061 0.000 0.901 238 E CB 0.323 30.052 29.700 0.048 0.000 0.967 238 E HN 0.379 nan 8.360 nan 0.000 0.435 239 E N 4.537 124.805 120.200 0.114 0.000 2.432 239 E HA 0.190 4.540 4.350 -0.001 0.000 0.272 239 E C -0.868 175.827 176.600 0.157 0.000 0.937 239 E CA -0.347 56.158 56.400 0.175 0.000 0.812 239 E CB 1.155 31.006 29.700 0.251 0.000 1.377 239 E HN 0.473 nan 8.360 nan 0.000 0.399 240 L N 2.866 124.148 121.223 0.098 0.000 2.453 240 L HA 0.200 4.539 4.340 -0.001 0.000 0.272 240 L C 0.715 177.459 176.870 -0.211 0.000 1.182 240 L CA 0.278 55.118 54.840 -0.000 0.000 0.858 240 L CB 0.233 42.323 42.059 0.052 0.000 1.120 240 L HN 0.517 nan 8.230 nan 0.000 0.474 241 M N 6.060 125.387 119.600 -0.455 0.000 2.821 241 M HA 0.300 4.780 4.480 -0.001 0.000 0.305 241 M C -0.739 175.401 176.300 -0.267 0.000 1.466 241 M CA -0.287 54.409 55.300 -1.008 0.000 1.526 241 M CB -0.186 32.031 32.600 -0.639 0.000 1.321 241 M HN 0.493 nan 8.290 nan 0.000 0.492 242 V N 0.621 120.432 119.914 -0.173 0.000 3.130 242 V HA 0.565 4.684 4.120 -0.001 0.000 0.310 242 V C -0.230 175.894 176.094 0.051 0.000 1.158 242 V CA -0.973 61.364 62.300 0.061 0.000 1.029 242 V CB 1.901 33.849 31.823 0.209 0.000 1.057 242 V HN 0.717 nan 8.190 nan 0.000 0.436 243 D N 2.270 122.740 120.400 0.117 0.000 2.689 243 D HA -0.154 4.485 4.640 -0.001 0.000 0.237 243 D C 0.191 176.382 176.300 -0.183 0.000 1.148 243 D CA 1.332 55.445 54.000 0.188 0.000 0.656 243 D CB -0.810 40.080 40.800 0.150 0.000 1.050 243 D HN 1.048 nan 8.370 nan 0.000 0.426 244 N N 0.368 118.881 118.700 -0.311 0.000 2.994 244 N HA 0.074 4.814 4.740 -0.001 0.000 0.306 244 N C -0.085 175.057 175.510 -0.614 0.000 1.348 244 N CA -0.567 51.916 53.050 -0.944 0.000 1.109 244 N CB -0.340 37.708 38.487 -0.733 0.000 1.415 244 N HN 0.407 nan 8.380 nan 0.000 0.529 245 W N -0.526 120.581 121.300 -0.322 0.000 2.882 245 W HA 0.566 5.225 4.660 -0.000 0.000 0.345 245 W C -0.608 175.991 176.519 0.133 0.000 1.125 245 W CA -1.092 56.232 57.345 -0.034 0.000 1.167 245 W CB 0.762 30.215 29.460 -0.011 0.000 1.431 245 W HN -0.126 nan 8.180 nan 0.000 0.543 246 R N 2.458 123.137 120.500 0.299 0.000 2.393 246 R HA 0.484 4.824 4.340 -0.001 0.000 0.310 246 R C -2.356 174.062 176.300 0.198 0.000 0.968 246 R CA -1.467 54.700 56.100 0.110 0.000 0.867 246 R CB 1.753 32.138 30.300 0.141 0.000 1.124 246 R HN 0.092 nan 8.270 nan 0.000 0.450 247 P HA 0.089 nan 4.420 nan 0.000 0.277 247 P C -1.136 176.199 177.300 0.058 0.000 1.276 247 P CA -0.354 62.863 63.100 0.195 0.000 0.788 247 P CB 0.533 32.303 31.700 0.117 0.000 1.114 248 A N 1.032 123.874 122.820 0.036 0.000 2.511 248 A HA 0.162 4.482 4.320 -0.001 0.000 0.242 248 A C 0.130 177.690 177.584 -0.039 0.000 1.069 248 A CA 0.196 52.213 52.037 -0.033 0.000 0.763 248 A CB -0.461 18.518 19.000 -0.035 0.000 1.001 248 A HN 0.360 nan 8.150 nan 0.000 0.498 249 Q N 1.722 121.490 119.800 -0.053 0.000 2.241 249 Q HA 0.481 4.820 4.340 -0.001 0.000 0.262 249 Q C -2.421 173.554 176.000 -0.041 0.000 1.014 249 Q CA -2.049 53.732 55.803 -0.037 0.000 0.885 249 Q CB 0.755 29.485 28.738 -0.014 0.000 1.311 249 Q HN 0.632 nan 8.270 nan 0.000 0.461 250 P HA -0.041 nan 4.420 nan 0.000 0.266 250 P C 0.447 177.730 177.300 -0.029 0.000 1.195 250 P CA -0.101 62.979 63.100 -0.032 0.000 0.768 250 P CB 0.797 32.483 31.700 -0.024 0.000 0.838 251 L N 3.470 124.667 121.223 -0.043 0.000 2.179 251 L HA -0.003 4.336 4.340 -0.001 0.000 0.208 251 L C 0.907 177.773 176.870 -0.007 0.000 1.096 251 L CA 1.148 55.961 54.840 -0.045 0.000 0.779 251 L CB -0.990 41.025 42.059 -0.073 0.000 0.922 251 L HN 0.432 nan 8.230 nan 0.000 0.443 252 K N 1.063 121.460 120.400 -0.005 0.000 3.278 252 K HA -0.295 4.024 4.320 -0.001 0.000 0.270 252 K C 0.187 176.796 176.600 0.015 0.000 0.955 252 K CA 0.649 56.940 56.287 0.007 0.000 0.723 252 K CB -2.115 30.396 32.500 0.019 0.000 1.382 252 K HN 0.628 nan 8.250 nan 0.000 0.461 253 N N -1.385 117.319 118.700 0.006 0.000 2.713 253 N HA -0.230 4.510 4.740 -0.001 0.000 0.251 253 N C -0.236 175.289 175.510 0.024 0.000 1.117 253 N CA 1.596 54.653 53.050 0.011 0.000 0.770 253 N CB -0.577 37.918 38.487 0.014 0.000 1.137 253 N HN 0.467 nan 8.380 nan 0.000 0.566 254 R N 0.325 120.844 120.500 0.032 0.000 2.679 254 R HA 0.246 4.586 4.340 -0.001 0.000 0.269 254 R C 0.429 176.758 176.300 0.049 0.000 1.076 254 R CA -0.051 56.087 56.100 0.062 0.000 1.160 254 R CB 0.374 30.735 30.300 0.102 0.000 1.054 254 R HN 0.112 nan 8.270 nan 0.000 0.507 255 Q N 2.002 121.849 119.800 0.078 0.000 2.322 255 Q HA 0.328 4.667 4.340 -0.001 0.000 0.265 255 Q C -1.311 174.755 176.000 0.109 0.000 0.985 255 Q CA -0.236 55.608 55.803 0.068 0.000 0.849 255 Q CB 1.185 29.959 28.738 0.060 0.000 1.274 255 Q HN 0.484 nan 8.270 nan 0.000 0.449 256 I N 4.349 124.968 120.570 0.081 0.000 2.312 256 I HA 0.320 4.490 4.170 -0.001 0.000 0.290 256 I C -0.116 176.093 176.117 0.154 0.000 1.008 256 I CA -0.647 60.733 61.300 0.134 0.000 1.226 256 I CB 1.043 39.059 38.000 0.027 0.000 1.371 256 I HN 0.422 nan 8.210 nan 0.000 0.468 257 K N 5.383 125.899 120.400 0.194 0.000 2.143 257 K HA 0.749 5.069 4.320 -0.001 0.000 0.272 257 K C -0.369 176.333 176.600 0.170 0.000 1.001 257 K CA -0.588 55.781 56.287 0.136 0.000 0.915 257 K CB 1.741 34.296 32.500 0.093 0.000 1.047 257 K HN 0.647 nan 8.250 nan 0.000 0.458 258 A N 0.974 123.815 122.820 0.035 0.000 2.330 258 A HA 0.272 4.592 4.320 -0.001 0.000 0.327 258 A C 0.568 177.991 177.584 -0.269 0.000 1.155 258 A CA -0.727 51.208 52.037 -0.169 0.000 0.803 258 A CB 0.894 19.646 19.000 -0.414 0.000 1.208 258 A HN 0.770 nan 8.150 nan 0.000 0.477 259 S N 0.778 116.237 115.700 -0.402 0.000 2.605 259 S HA 0.356 4.826 4.470 -0.001 0.000 0.217 259 S C -0.111 174.537 174.600 0.079 0.000 0.958 259 S CA -0.132 57.910 58.200 -0.262 0.000 0.919 259 S CB -0.900 61.808 63.200 -0.820 0.000 0.780 259 S HN 1.060 nan 8.310 nan 0.000 0.507 260 F N -0.613 119.312 119.950 -0.041 0.000 2.569 260 F HA 0.747 5.273 4.527 -0.000 0.000 0.312 260 F C -0.262 175.367 175.800 -0.285 0.000 1.109 260 F CA -1.757 56.151 58.000 -0.154 0.000 0.919 260 F CB 0.954 39.828 39.000 -0.211 0.000 1.211 260 F HN -0.301 nan 8.300 nan 0.000 0.446 261 K N 0.000 120.096 120.400 -0.507 0.000 2.780 261 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 261 K CA 0.000 55.931 56.287 -0.593 0.000 0.838 261 K CB 0.000 32.165 32.500 -0.559 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543