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 1xn1_1_J DATA FIRST_RESID 10 DATA SEQUENCE KTSFKIAFIQ ARWHADIVDE ARKSFVAELA AKTGGSVEVE IFDVPGAYEI DATA SEQUENCE PLHAKTLART GRYAAIVGAA FVIDGGIYRH DFVATAVING MMQVQLETEV DATA SEQUENCE PVLSVVLTPH HSKEHHDFFH AHFKVKGVEA AHAALQIVSE RSRI 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.605 176.600 0.008 0.000 0.988 10 K CA 0.000 56.287 56.287 0.000 0.000 0.838 10 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 11 T N 0.665 115.236 114.554 0.027 0.000 2.902 11 T HA 0.531 4.881 4.350 0.000 0.000 0.280 11 T C -0.156 174.554 174.700 0.016 0.000 0.992 11 T CA -0.584 61.552 62.100 0.059 0.000 1.015 11 T CB 1.381 70.329 68.868 0.134 0.000 1.044 11 T HN 0.397 nan 8.240 nan 0.000 0.520 12 S N 0.902 116.628 115.700 0.042 0.000 2.575 12 S HA 0.754 5.224 4.470 0.000 0.000 0.278 12 S C -1.576 173.068 174.600 0.074 0.000 1.139 12 S CA -0.930 57.235 58.200 -0.058 0.000 0.954 12 S CB 0.274 63.444 63.200 -0.049 0.000 1.054 12 S HN 0.628 nan 8.310 nan 0.000 0.483 13 F N 0.416 120.378 119.950 0.021 0.000 2.662 13 F HA 0.899 5.426 4.527 0.000 0.000 0.312 13 F C -0.537 175.297 175.800 0.056 0.000 1.113 13 F CA -1.053 56.964 58.000 0.028 0.000 0.951 13 F CB 0.517 39.540 39.000 0.038 0.000 1.344 13 F HN 0.648 nan 8.300 nan 0.000 0.462 14 K N 1.622 122.232 120.400 0.350 0.000 2.159 14 K HA 0.842 5.162 4.320 0.000 0.000 0.266 14 K C -1.305 175.621 176.600 0.543 0.000 0.975 14 K CA -0.578 55.892 56.287 0.306 0.000 0.865 14 K CB 1.165 33.720 32.500 0.092 0.000 1.087 14 K HN 0.769 nan 8.250 nan 0.000 0.446 15 I N 1.305 122.216 120.570 0.567 0.000 2.474 15 I HA 0.541 4.711 4.170 0.000 0.000 0.294 15 I C 0.142 176.532 176.117 0.455 0.000 1.005 15 I CA -1.332 60.301 61.300 0.554 0.000 1.113 15 I CB 2.263 40.603 38.000 0.566 0.000 1.289 15 I HN 0.758 nan 8.210 nan 0.000 0.436 16 A N 6.331 129.200 122.820 0.081 0.000 2.256 16 A HA 0.502 4.822 4.320 0.000 0.000 0.317 16 A C -1.041 176.525 177.584 -0.030 0.000 1.318 16 A CA -0.260 51.630 52.037 -0.244 0.000 0.894 16 A CB 0.154 18.382 19.000 -1.286 0.000 1.165 16 A HN 0.584 nan 8.150 nan 0.000 0.525 17 F N 4.066 124.038 119.950 0.037 0.000 2.371 17 F HA 0.550 5.077 4.527 0.000 0.000 0.363 17 F C -0.259 175.583 175.800 0.070 0.000 1.122 17 F CA -0.567 57.408 58.000 -0.042 0.000 1.129 17 F CB 0.575 39.549 39.000 -0.043 0.000 1.173 17 F HN 0.441 nan 8.300 nan 0.000 0.489 18 I N 6.650 127.115 120.570 -0.175 0.000 2.312 18 I HA 0.241 4.411 4.170 0.000 0.000 0.290 18 I C -0.798 175.237 176.117 -0.135 0.000 1.008 18 I CA -0.545 60.745 61.300 -0.017 0.000 1.226 18 I CB 1.262 39.227 38.000 -0.059 0.000 1.371 18 I HN 0.544 nan 8.210 nan 0.000 0.468 19 Q N 5.750 125.583 119.800 0.055 0.000 2.353 19 Q HA 0.794 5.134 4.340 0.000 0.000 0.268 19 Q C -0.971 175.071 176.000 0.071 0.000 1.045 19 Q CA -1.027 54.816 55.803 0.066 0.000 0.811 19 Q CB 2.404 31.291 28.738 0.249 0.000 1.305 19 Q HN 0.656 nan 8.270 nan 0.000 0.447 20 A N 1.730 124.601 122.820 0.084 0.000 2.401 20 A HA 0.487 4.807 4.320 0.000 0.000 0.259 20 A C 1.260 178.885 177.584 0.069 0.000 1.103 20 A CA 0.216 52.307 52.037 0.091 0.000 0.789 20 A CB 0.464 19.575 19.000 0.184 0.000 1.035 20 A HN 1.018 nan 8.150 nan 0.000 0.491 21 R N 1.779 122.239 120.500 -0.066 0.000 2.241 21 R HA -0.088 4.252 4.340 0.000 0.000 0.224 21 R C 0.451 176.636 176.300 -0.191 0.000 1.101 21 R CA 1.032 57.031 56.100 -0.169 0.000 0.995 21 R CB -1.032 29.077 30.300 -0.318 0.000 0.870 21 R HN 0.835 nan 8.270 nan 0.000 0.463 22 W N 0.389 121.724 121.300 0.057 0.000 2.251 22 W HA 0.338 4.998 4.660 0.000 0.000 0.327 22 W C 0.379 176.978 176.519 0.133 0.000 1.361 22 W CA 0.734 58.098 57.345 0.032 0.000 1.234 22 W CB 0.245 29.762 29.460 0.095 0.000 1.212 22 W HN 0.679 nan 8.180 nan 0.000 0.557 23 H N 0.931 120.261 119.070 0.434 0.000 2.820 23 H HA -0.254 4.302 4.556 0.000 0.000 0.295 23 H C 1.313 176.741 175.328 0.166 0.000 1.187 23 H CA 0.458 56.688 56.048 0.304 0.000 1.144 23 H CB -1.420 28.553 29.762 0.351 0.000 1.354 23 H HN 0.582 nan 8.280 nan 0.000 0.395 24 A N 0.349 123.278 122.820 0.182 0.000 2.076 24 A HA -0.246 4.074 4.320 0.000 0.000 0.220 24 A C 2.112 179.764 177.584 0.113 0.000 1.160 24 A CA 1.729 53.836 52.037 0.116 0.000 0.653 24 A CB -0.125 18.911 19.000 0.061 0.000 0.801 24 A HN 0.664 nan 8.150 nan 0.000 0.455 25 D N 0.295 120.802 120.400 0.179 0.000 2.172 25 D HA -0.213 4.427 4.640 0.000 0.000 0.196 25 D C 1.728 178.111 176.300 0.138 0.000 0.999 25 D CA 1.801 55.952 54.000 0.252 0.000 0.856 25 D CB -0.291 40.815 40.800 0.510 0.000 0.934 25 D HN 0.637 nan 8.370 nan 0.000 0.453 26 I N 0.128 120.671 120.570 -0.045 0.000 2.899 26 I HA -0.118 4.052 4.170 0.000 0.000 0.257 26 I C 2.526 178.400 176.117 -0.405 0.000 1.115 26 I CA 0.130 61.187 61.300 -0.404 0.000 1.451 26 I CB -0.156 37.346 38.000 -0.830 0.000 1.251 26 I HN -0.209 nan 8.210 nan 0.000 0.456 27 V N 1.569 121.322 119.914 -0.268 0.000 2.370 27 V HA -0.351 3.769 4.120 0.000 0.000 0.252 27 V C 2.022 178.233 176.094 0.195 0.000 1.068 27 V CA 2.203 64.571 62.300 0.114 0.000 1.061 27 V CB -0.782 31.169 31.823 0.212 0.000 0.656 27 V HN 0.414 nan 8.190 nan 0.000 0.455 28 D N -0.515 119.937 120.400 0.086 0.000 2.182 28 D HA -0.147 4.493 4.640 0.000 0.000 0.201 28 D C 2.279 178.591 176.300 0.020 0.000 0.986 28 D CA 0.932 54.970 54.000 0.063 0.000 0.847 28 D CB -0.198 40.626 40.800 0.041 0.000 0.942 28 D HN 0.413 nan 8.370 nan 0.000 0.467 29 E N 0.202 120.379 120.200 -0.039 0.000 2.153 29 E HA -0.088 4.262 4.350 0.000 0.000 0.194 29 E C 1.989 178.599 176.600 0.017 0.000 0.988 29 E CA 0.775 57.116 56.400 -0.098 0.000 0.811 29 E CB -0.213 29.309 29.700 -0.297 0.000 0.746 29 E HN 0.266 nan 8.360 nan 0.000 0.466 30 A N 1.141 124.062 122.820 0.169 0.000 1.897 30 A HA -0.134 4.186 4.320 0.000 0.000 0.215 30 A C 2.225 179.881 177.584 0.119 0.000 1.181 30 A CA 1.425 53.561 52.037 0.165 0.000 0.620 30 A CB -0.404 18.732 19.000 0.226 0.000 0.821 30 A HN 0.157 nan 8.150 nan 0.000 0.443 31 R N 0.192 120.728 120.500 0.060 0.000 2.083 31 R HA -0.174 4.166 4.340 0.000 0.000 0.237 31 R C 2.068 178.200 176.300 -0.279 0.000 1.137 31 R CA 1.994 57.817 56.100 -0.462 0.000 0.951 31 R CB -0.286 29.812 30.300 -0.336 0.000 0.851 31 R HN 0.500 nan 8.270 nan 0.000 0.434 32 K N 0.284 120.612 120.400 -0.120 0.000 1.985 32 K HA -0.136 4.184 4.320 0.000 0.000 0.210 32 K C 2.266 178.827 176.600 -0.065 0.000 1.047 32 K CA 1.933 58.169 56.287 -0.085 0.000 0.932 32 K CB -0.297 32.170 32.500 -0.055 0.000 0.716 32 K HN 0.321 nan 8.250 nan 0.000 0.439 33 S N 0.951 116.625 115.700 -0.043 0.000 2.399 33 S HA -0.192 4.278 4.470 0.000 0.000 0.231 33 S C 1.929 176.506 174.600 -0.039 0.000 1.022 33 S CA 0.846 59.018 58.200 -0.046 0.000 0.983 33 S CB -0.546 62.626 63.200 -0.047 0.000 0.803 33 S HN 0.300 nan 8.310 nan 0.000 0.480 34 F N 2.651 122.503 119.950 -0.163 0.000 2.026 34 F HA -0.067 4.460 4.527 0.000 0.000 0.296 34 F C 2.366 178.074 175.800 -0.153 0.000 1.133 34 F CA 1.813 59.723 58.000 -0.150 0.000 1.188 34 F CB -0.797 38.094 39.000 -0.182 0.000 0.968 34 F HN 0.079 nan 8.300 nan 0.000 0.476 35 V N 0.767 120.636 119.914 -0.075 0.000 2.392 35 V HA -0.336 3.784 4.120 0.000 0.000 0.249 35 V C 2.661 178.661 176.094 -0.157 0.000 1.059 35 V CA 1.635 63.853 62.300 -0.136 0.000 1.051 35 V CB -1.754 30.019 31.823 -0.084 0.000 0.658 35 V HN 0.553 nan 8.190 nan 0.000 0.455 36 A N -0.242 122.504 122.820 -0.124 0.000 1.837 36 A HA -0.278 4.042 4.320 0.000 0.000 0.216 36 A C 2.225 179.732 177.584 -0.129 0.000 1.210 36 A CA 2.062 54.037 52.037 -0.104 0.000 0.632 36 A CB -0.729 18.222 19.000 -0.081 0.000 0.843 36 A HN 0.491 nan 8.150 nan 0.000 0.448 37 E N -0.238 119.865 120.200 -0.162 0.000 2.055 37 E HA -0.238 4.112 4.350 0.000 0.000 0.209 37 E C 2.114 178.604 176.600 -0.183 0.000 1.036 37 E CA 1.608 57.904 56.400 -0.173 0.000 0.849 37 E CB -0.677 28.861 29.700 -0.269 0.000 0.767 37 E HN 0.617 nan 8.360 nan 0.000 0.461 38 L N 0.416 121.464 121.223 -0.292 0.000 2.051 38 L HA -0.303 4.037 4.340 0.000 0.000 0.214 38 L C 2.543 179.308 176.870 -0.175 0.000 1.076 38 L CA 1.455 56.134 54.840 -0.268 0.000 0.758 38 L CB -0.651 41.181 42.059 -0.379 0.000 0.890 38 L HN 0.123 nan 8.230 nan 0.000 0.433 39 A N 0.106 122.836 122.820 -0.150 0.000 1.827 39 A HA -0.254 4.066 4.320 0.000 0.000 0.215 39 A C 2.530 180.062 177.584 -0.087 0.000 1.212 39 A CA 2.111 54.085 52.037 -0.106 0.000 0.624 39 A CB -1.266 17.683 19.000 -0.085 0.000 0.853 39 A HN 0.402 nan 8.150 nan 0.000 0.450 40 A N -1.075 121.701 122.820 -0.074 0.000 1.985 40 A HA -0.167 4.153 4.320 0.000 0.000 0.223 40 A C 2.271 179.830 177.584 -0.042 0.000 1.189 40 A CA 3.651 55.658 52.037 -0.051 0.000 0.658 40 A CB -1.022 17.953 19.000 -0.042 0.000 0.820 40 A HN 1.034 nan 8.150 nan 0.000 0.464 41 K N -1.331 119.039 120.400 -0.050 0.000 2.356 41 K HA 0.179 4.499 4.320 0.000 0.000 0.195 41 K C 1.430 178.002 176.600 -0.047 0.000 1.037 41 K CA 1.540 57.811 56.287 -0.027 0.000 1.014 41 K CB -0.642 31.867 32.500 0.014 0.000 0.815 41 K HN 0.993 nan 8.250 nan 0.000 0.507 42 T N -4.636 109.869 114.554 -0.081 0.000 3.275 42 T HA 0.371 4.721 4.350 0.000 0.000 0.298 42 T C 1.401 176.045 174.700 -0.094 0.000 0.988 42 T CA 0.802 62.843 62.100 -0.099 0.000 0.936 42 T CB -0.092 68.675 68.868 -0.168 0.000 1.159 42 T HN 1.092 nan 8.240 nan 0.000 0.519 43 G N 1.075 109.831 108.800 -0.074 0.000 2.402 43 G HA2 0.064 4.024 3.960 0.000 0.000 0.300 43 G HA3 0.064 4.024 3.960 0.000 0.000 0.300 43 G C 1.291 176.149 174.900 -0.070 0.000 0.987 43 G CA 0.715 45.778 45.100 -0.063 0.000 0.881 43 G HN 1.908 nan 8.290 nan 0.000 0.512 44 G N -1.777 106.970 108.800 -0.089 0.000 2.199 44 G HA2 -0.131 3.829 3.960 0.000 0.000 0.254 44 G HA3 -0.131 3.829 3.960 0.000 0.000 0.254 44 G C 1.686 176.523 174.900 -0.105 0.000 0.982 44 G CA 1.446 46.493 45.100 -0.087 0.000 0.632 44 G HN 2.163 nan 8.290 nan 0.000 0.529 45 S N -1.067 114.558 115.700 -0.125 0.000 2.474 45 S HA 0.305 4.775 4.470 0.000 0.000 0.235 45 S C 0.907 175.363 174.600 -0.240 0.000 0.997 45 S CA 1.086 59.199 58.200 -0.145 0.000 0.949 45 S CB 0.363 63.485 63.200 -0.131 0.000 0.766 45 S HN 0.950 nan 8.310 nan 0.000 0.517 46 V N 2.576 122.307 119.914 -0.305 0.000 2.328 46 V HA 0.329 4.449 4.120 0.000 0.000 0.278 46 V C -0.182 175.796 176.094 -0.192 0.000 1.021 46 V CA -0.654 61.382 62.300 -0.440 0.000 0.838 46 V CB 1.210 32.651 31.823 -0.636 0.000 0.999 46 V HN 0.361 nan 8.190 nan 0.000 0.447 47 E N 3.552 123.701 120.200 -0.085 0.000 2.200 47 E HA 0.410 4.760 4.350 0.000 0.000 0.283 47 E C -0.994 175.689 176.600 0.140 0.000 1.015 47 E CA -0.397 56.019 56.400 0.026 0.000 0.819 47 E CB 2.157 31.888 29.700 0.053 0.000 1.081 47 E HN 0.415 nan 8.360 nan 0.000 0.397 48 V N 4.091 124.092 119.914 0.145 0.000 2.370 48 V HA 0.142 4.262 4.120 0.000 0.000 0.283 48 V C -0.192 176.044 176.094 0.236 0.000 1.023 48 V CA -0.455 62.001 62.300 0.261 0.000 0.857 48 V CB 1.317 33.301 31.823 0.269 0.000 0.985 48 V HN 0.649 nan 8.190 nan 0.000 0.443 49 E N 4.519 124.923 120.200 0.341 0.000 2.113 49 E HA 0.461 4.811 4.350 0.000 0.000 0.273 49 E C -0.977 175.830 176.600 0.345 0.000 0.924 49 E CA -0.696 55.888 56.400 0.307 0.000 0.764 49 E CB 1.805 31.800 29.700 0.493 0.000 1.104 49 E HN 0.466 nan 8.360 nan 0.000 0.406 50 I N 2.713 123.357 120.570 0.124 0.000 2.581 50 I HA 0.207 4.377 4.170 0.000 0.000 0.288 50 I C -0.455 175.612 176.117 -0.083 0.000 1.047 50 I CA 0.068 61.479 61.300 0.186 0.000 1.374 50 I CB 0.222 38.279 38.000 0.095 0.000 1.423 50 I HN 0.376 nan 8.210 nan 0.000 0.549 51 F N 3.102 123.135 119.950 0.138 0.000 2.612 51 F HA 0.348 4.875 4.527 0.000 0.000 0.332 51 F C -0.281 175.576 175.800 0.095 0.000 1.167 51 F CA -1.096 56.986 58.000 0.138 0.000 0.970 51 F CB 1.059 40.180 39.000 0.201 0.000 1.234 51 F HN 0.322 nan 8.300 nan 0.000 0.453 52 D N 2.341 122.823 120.400 0.137 0.000 2.302 52 D HA 0.531 5.171 4.640 0.000 0.000 0.248 52 D C -0.620 175.670 176.300 -0.017 0.000 1.094 52 D CA 0.136 54.170 54.000 0.056 0.000 0.897 52 D CB 2.347 43.150 40.800 0.004 0.000 1.200 52 D HN 0.233 nan 8.370 nan 0.000 0.429 53 V N 3.313 123.194 119.914 -0.055 0.000 2.932 53 V HA 0.172 4.292 4.120 0.000 0.000 0.307 53 V C -1.777 174.264 176.094 -0.087 0.000 1.147 53 V CA -1.686 60.538 62.300 -0.128 0.000 0.951 53 V CB 2.516 34.229 31.823 -0.183 0.000 1.031 53 V HN 0.321 nan 8.190 nan 0.000 0.426 54 P HA -0.067 nan 4.420 nan 0.000 0.203 54 P C 0.423 177.719 177.300 -0.007 0.000 1.087 54 P CA 1.787 64.833 63.100 -0.090 0.000 0.952 54 P CB 0.080 31.771 31.700 -0.015 0.000 0.758 55 G N -3.464 105.432 108.800 0.161 0.000 2.685 55 G HA2 0.478 4.438 3.960 0.000 0.000 0.298 55 G HA3 0.478 4.438 3.960 0.000 0.000 0.298 55 G C 0.757 175.793 174.900 0.228 0.000 1.277 55 G CA 0.024 45.327 45.100 0.338 0.000 0.986 55 G HN 0.230 nan 8.290 nan 0.000 0.487 56 A N -0.700 122.265 122.820 0.242 0.000 1.917 56 A HA -0.156 4.164 4.320 0.000 0.000 0.219 56 A C 2.012 179.687 177.584 0.152 0.000 1.182 56 A CA 2.097 54.232 52.037 0.163 0.000 0.633 56 A CB -0.938 18.154 19.000 0.153 0.000 0.819 56 A HN 0.768 nan 8.150 nan 0.000 0.448 57 Y N 0.631 120.964 120.300 0.054 0.000 2.298 57 Y HA -0.193 4.357 4.550 0.000 0.000 0.287 57 Y C 1.749 177.659 175.900 0.018 0.000 1.164 57 Y CA 2.068 60.187 58.100 0.031 0.000 1.229 57 Y CB -0.065 38.416 38.460 0.035 0.000 0.977 57 Y HN 0.384 nan 8.280 nan 0.000 0.538 58 E N -0.523 119.751 120.200 0.124 0.000 2.502 58 E HA 0.033 4.383 4.350 0.000 0.000 0.194 58 E C 1.778 178.360 176.600 -0.029 0.000 1.062 58 E CA 0.317 56.732 56.400 0.026 0.000 0.867 58 E CB -0.171 29.533 29.700 0.008 0.000 0.888 58 E HN 0.551 nan 8.360 nan 0.000 0.510 59 I N 0.559 121.111 120.570 -0.029 0.000 2.206 59 I HA -0.086 4.084 4.170 0.000 0.000 0.239 59 I C -0.826 175.262 176.117 -0.048 0.000 1.078 59 I CA 0.502 61.781 61.300 -0.034 0.000 1.367 59 I CB -1.247 36.722 38.000 -0.051 0.000 1.078 59 I HN 0.033 nan 8.210 nan 0.000 0.413 60 P HA -0.249 nan 4.420 nan 0.000 0.217 60 P C 1.823 179.076 177.300 -0.079 0.000 1.162 60 P CA 1.510 64.548 63.100 -0.104 0.000 0.901 60 P CB -0.025 31.585 31.700 -0.150 0.000 0.793 61 L N -1.553 119.630 121.223 -0.066 0.000 2.017 61 L HA -0.184 4.156 4.340 0.000 0.000 0.208 61 L C 2.281 179.160 176.870 0.015 0.000 1.073 61 L CA 2.091 56.915 54.840 -0.028 0.000 0.745 61 L CB -1.712 40.341 42.059 -0.011 0.000 0.894 61 L HN -0.012 nan 8.230 nan 0.000 0.432 62 H N -0.314 118.700 119.070 -0.095 0.000 2.319 62 H HA -0.080 4.476 4.556 0.000 0.000 0.299 62 H C 2.146 177.364 175.328 -0.183 0.000 1.092 62 H CA 1.730 57.707 56.048 -0.119 0.000 1.302 62 H CB -0.404 29.297 29.762 -0.102 0.000 1.373 62 H HN 0.479 nan 8.280 nan 0.000 0.497 63 A N 0.870 123.637 122.820 -0.089 0.000 1.869 63 A HA -0.300 4.020 4.320 0.000 0.000 0.218 63 A C 2.327 179.811 177.584 -0.167 0.000 1.203 63 A CA 2.266 54.198 52.037 -0.176 0.000 0.638 63 A CB -0.765 18.154 19.000 -0.134 0.000 0.831 63 A HN 0.497 nan 8.150 nan 0.000 0.450 64 K N -1.342 118.991 120.400 -0.112 0.000 2.009 64 K HA -0.173 4.147 4.320 0.000 0.000 0.210 64 K C 2.148 178.689 176.600 -0.097 0.000 1.049 64 K CA 2.022 58.256 56.287 -0.089 0.000 0.929 64 K CB -0.496 31.965 32.500 -0.065 0.000 0.714 64 K HN 0.470 nan 8.250 nan 0.000 0.440 65 T N 1.973 116.459 114.554 -0.114 0.000 2.635 65 T HA -0.170 4.180 4.350 0.000 0.000 0.267 65 T C 1.836 176.443 174.700 -0.155 0.000 1.040 65 T CA 1.660 63.688 62.100 -0.121 0.000 1.156 65 T CB -0.187 68.598 68.868 -0.140 0.000 0.863 65 T HN 0.176 nan 8.240 nan 0.000 0.430 66 L N 0.466 121.520 121.223 -0.281 0.000 2.017 66 L HA -0.098 4.242 4.340 0.000 0.000 0.208 66 L C 3.040 179.869 176.870 -0.068 0.000 1.073 66 L CA 1.217 55.883 54.840 -0.290 0.000 0.745 66 L CB -0.723 40.917 42.059 -0.697 0.000 0.894 66 L HN 0.253 nan 8.230 nan 0.000 0.432 67 A N 0.451 123.213 122.820 -0.097 0.000 1.859 67 A HA -0.278 4.042 4.320 0.000 0.000 0.217 67 A C 2.296 179.891 177.584 0.018 0.000 1.198 67 A CA 2.008 54.038 52.037 -0.012 0.000 0.629 67 A CB -0.686 18.285 19.000 -0.049 0.000 0.830 67 A HN 0.352 nan 8.150 nan 0.000 0.446 68 R N -0.542 119.950 120.500 -0.013 0.000 2.185 68 R HA -0.152 4.188 4.340 0.000 0.000 0.247 68 R C 2.339 178.642 176.300 0.006 0.000 1.159 68 R CA 1.801 57.897 56.100 -0.007 0.000 0.988 68 R CB -0.904 29.386 30.300 -0.018 0.000 0.871 68 R HN 0.842 nan 8.270 nan 0.000 0.458 69 T N -3.035 111.535 114.554 0.027 0.000 2.788 69 T HA -0.049 4.301 4.350 0.000 0.000 0.268 69 T C 1.715 176.415 174.700 -0.000 0.000 1.044 69 T CA 1.316 63.431 62.100 0.025 0.000 1.139 69 T CB -0.158 68.747 68.868 0.062 0.000 0.867 69 T HN 0.458 nan 8.240 nan 0.000 0.454 70 G N 1.242 110.049 108.800 0.012 0.000 2.176 70 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 70 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 70 G C 1.096 175.949 174.900 -0.078 0.000 0.979 70 G CA 0.399 45.489 45.100 -0.017 0.000 0.641 70 G HN 0.568 nan 8.290 nan 0.000 0.530 71 R N -0.934 119.452 120.500 -0.189 0.000 2.148 71 R HA 0.117 4.457 4.340 0.000 0.000 0.223 71 R C 0.265 176.232 176.300 -0.555 0.000 1.088 71 R CA 0.909 56.751 56.100 -0.430 0.000 0.985 71 R CB -0.002 29.894 30.300 -0.673 0.000 0.880 71 R HN 0.517 nan 8.270 nan 0.000 0.451 72 Y N -1.050 119.267 120.300 0.028 0.000 2.342 72 Y HA 0.334 4.884 4.550 0.000 0.000 0.334 72 Y C 0.977 176.884 175.900 0.012 0.000 1.067 72 Y CA -0.703 57.427 58.100 0.049 0.000 1.128 72 Y CB 1.377 39.854 38.460 0.028 0.000 1.200 72 Y HN -0.131 nan 8.280 nan 0.000 0.464 73 A N 2.319 125.219 122.820 0.133 0.000 2.072 73 A HA 0.550 4.870 4.320 0.000 0.000 0.216 73 A C 0.790 178.341 177.584 -0.055 0.000 1.156 73 A CA 1.031 53.035 52.037 -0.056 0.000 0.701 73 A CB -0.156 18.642 19.000 -0.336 0.000 0.816 73 A HN 0.801 nan 8.150 nan 0.000 0.458 74 A N -0.986 121.873 122.820 0.065 0.000 2.594 74 A HA 0.639 4.959 4.320 0.000 0.000 0.296 74 A C -1.099 176.537 177.584 0.088 0.000 1.061 74 A CA -0.496 51.572 52.037 0.051 0.000 0.689 74 A CB 0.598 19.617 19.000 0.032 0.000 1.280 74 A HN 0.216 nan 8.150 nan 0.000 0.406 75 I N 0.909 121.474 120.570 -0.009 0.000 2.603 75 I HA 0.647 4.817 4.170 0.000 0.000 0.300 75 I C -0.778 175.259 176.117 -0.133 0.000 1.017 75 I CA -1.229 60.006 61.300 -0.108 0.000 1.098 75 I CB 2.161 40.051 38.000 -0.184 0.000 1.279 75 I HN 0.329 nan 8.210 nan 0.000 0.437 76 V N 3.129 122.903 119.914 -0.234 0.000 2.531 76 V HA 0.593 4.713 4.120 0.000 0.000 0.301 76 V C 0.232 176.002 176.094 -0.539 0.000 1.034 76 V CA -0.547 61.511 62.300 -0.402 0.000 0.865 76 V CB 1.728 33.175 31.823 -0.626 0.000 0.995 76 V HN 0.917 nan 8.190 nan 0.000 0.424 77 G N 3.051 111.596 108.800 -0.425 0.000 2.370 77 G HA2 0.698 4.658 3.960 0.000 0.000 0.317 77 G HA3 0.698 4.658 3.960 0.000 0.000 0.317 77 G C -0.443 174.213 174.900 -0.406 0.000 1.162 77 G CA -0.211 44.675 45.100 -0.357 0.000 0.922 77 G HN 1.105 nan 8.290 nan 0.000 0.454 78 A N 1.280 123.841 122.820 -0.433 0.000 2.343 78 A HA 1.004 5.324 4.320 0.000 0.000 0.308 78 A C -0.069 177.518 177.584 0.006 0.000 1.092 78 A CA -0.096 51.779 52.037 -0.270 0.000 0.751 78 A CB 1.599 20.343 19.000 -0.426 0.000 1.203 78 A HN 2.226 nan 8.150 nan 0.000 0.452 79 A N 1.446 124.362 122.820 0.160 0.000 2.590 79 A HA 0.604 4.924 4.320 0.000 0.000 0.294 79 A C -1.596 176.247 177.584 0.430 0.000 1.046 79 A CA -0.396 51.804 52.037 0.273 0.000 0.684 79 A CB 0.417 19.533 19.000 0.193 0.000 1.279 79 A HN 1.368 nan 8.150 nan 0.000 0.415 80 F N 2.401 122.470 119.950 0.199 0.000 2.332 80 F HA 0.524 5.051 4.527 0.000 0.000 0.368 80 F C -0.442 175.353 175.800 -0.008 0.000 1.110 80 F CA -0.727 57.313 58.000 0.067 0.000 1.087 80 F CB 1.116 39.980 39.000 -0.225 0.000 1.235 80 F HN 0.326 nan 8.300 nan 0.000 0.470 81 V N 7.721 127.628 119.914 -0.013 0.000 2.247 81 V HA 0.169 4.289 4.120 0.000 0.000 0.262 81 V C 0.275 176.201 176.094 -0.280 0.000 1.096 81 V CA -0.346 61.893 62.300 -0.101 0.000 0.895 81 V CB 0.076 31.904 31.823 0.009 0.000 1.141 81 V HN 0.516 nan 8.190 nan 0.000 0.478 82 I N 2.212 122.452 120.570 -0.551 0.000 3.110 82 I HA 0.303 4.473 4.170 0.000 0.000 0.314 82 I C 0.722 176.551 176.117 -0.481 0.000 1.020 82 I CA -0.138 60.770 61.300 -0.653 0.000 1.169 82 I CB 0.495 37.965 38.000 -0.884 0.000 1.437 82 I HN 0.374 nan 8.210 nan 0.000 0.595 83 D N 1.749 121.721 120.400 -0.714 0.000 2.428 83 D HA 0.161 4.801 4.640 0.000 0.000 0.221 83 D C 1.200 177.234 176.300 -0.443 0.000 1.123 83 D CA -0.137 53.288 54.000 -0.958 0.000 0.869 83 D CB 1.231 41.396 40.800 -1.058 0.000 1.032 83 D HN 0.685 nan 8.370 nan 0.000 0.506 84 G N 2.690 111.321 108.800 -0.283 0.000 2.532 84 G HA2 -0.168 3.793 3.960 0.000 0.000 0.222 84 G HA3 -0.168 3.793 3.960 0.000 0.000 0.222 84 G C 1.201 176.016 174.900 -0.141 0.000 1.102 84 G CA 0.903 45.907 45.100 -0.160 0.000 0.742 84 G HN 0.952 nan 8.290 nan 0.000 0.577 85 G N -0.645 108.050 108.800 -0.174 0.000 2.241 85 G HA2 -0.312 3.648 3.960 0.000 0.000 0.244 85 G HA3 -0.312 3.648 3.960 0.000 0.000 0.244 85 G C 1.193 176.003 174.900 -0.150 0.000 0.998 85 G CA 0.578 45.592 45.100 -0.143 0.000 0.621 85 G HN 0.514 nan 8.290 nan 0.000 0.519 86 I N -1.279 119.186 120.570 -0.176 0.000 3.136 86 I HA 0.323 4.493 4.170 0.000 0.000 0.262 86 I C 0.860 176.689 176.117 -0.480 0.000 1.132 86 I CA 0.263 61.354 61.300 -0.348 0.000 1.450 86 I CB 0.154 37.913 38.000 -0.401 0.000 1.315 86 I HN 0.108 nan 8.210 nan 0.000 0.460 87 Y N 0.564 120.831 120.300 -0.055 0.000 2.509 87 Y HA 0.491 5.041 4.550 0.000 0.000 0.341 87 Y C 0.102 176.009 175.900 0.011 0.000 1.038 87 Y CA -1.115 56.977 58.100 -0.013 0.000 1.089 87 Y CB 0.780 39.231 38.460 -0.015 0.000 1.241 87 Y HN -0.179 nan 8.280 nan 0.000 0.468 88 R N 2.386 123.037 120.500 0.250 0.000 2.449 88 R HA 0.024 4.364 4.340 0.000 0.000 0.296 88 R C 0.591 177.035 176.300 0.239 0.000 1.047 88 R CA -0.084 56.142 56.100 0.210 0.000 1.018 88 R CB 0.211 30.604 30.300 0.154 0.000 0.962 88 R HN 0.820 nan 8.270 nan 0.000 0.428 89 H N 2.002 121.030 119.070 -0.070 0.000 2.520 89 H HA -0.040 4.516 4.556 0.000 0.000 0.279 89 H C 0.814 176.079 175.328 -0.104 0.000 0.990 89 H CA 1.078 57.078 56.048 -0.079 0.000 1.288 89 H CB -0.232 29.453 29.762 -0.130 0.000 1.446 89 H HN 0.723 nan 8.280 nan 0.000 0.538 90 D N 0.741 120.752 120.400 -0.647 0.000 2.149 90 D HA -0.187 4.453 4.640 0.000 0.000 0.198 90 D C 1.683 177.785 176.300 -0.330 0.000 0.990 90 D CA 1.019 54.639 54.000 -0.633 0.000 0.839 90 D CB -0.926 39.467 40.800 -0.678 0.000 0.948 90 D HN 0.357 nan 8.370 nan 0.000 0.460 91 F N 0.584 120.484 119.950 -0.082 0.000 2.126 91 F HA -0.168 4.359 4.527 0.000 0.000 0.299 91 F C 2.550 178.356 175.800 0.009 0.000 1.096 91 F CA 0.635 58.617 58.000 -0.030 0.000 1.255 91 F CB -0.370 38.619 39.000 -0.018 0.000 0.997 91 F HN -0.069 nan 8.300 nan 0.000 0.479 92 V N -0.013 120.014 119.914 0.189 0.000 2.255 92 V HA -0.266 3.854 4.120 0.000 0.000 0.243 92 V C 2.600 178.774 176.094 0.133 0.000 1.038 92 V CA 1.665 64.085 62.300 0.200 0.000 1.008 92 V CB -1.242 30.659 31.823 0.131 0.000 0.645 92 V HN 0.356 nan 8.190 nan 0.000 0.449 93 A N -0.303 122.526 122.820 0.015 0.000 1.940 93 A HA -0.343 3.977 4.320 0.000 0.000 0.221 93 A C 2.350 179.920 177.584 -0.024 0.000 1.190 93 A CA 3.018 55.033 52.037 -0.037 0.000 0.647 93 A CB -1.194 17.711 19.000 -0.158 0.000 0.821 93 A HN 0.539 nan 8.150 nan 0.000 0.457 94 T N -0.085 114.456 114.554 -0.022 0.000 2.614 94 T HA 0.004 4.354 4.350 0.000 0.000 0.263 94 T C 2.299 177.010 174.700 0.018 0.000 1.055 94 T CA 1.975 64.070 62.100 -0.007 0.000 1.162 94 T CB -0.677 68.196 68.868 0.008 0.000 0.863 94 T HN 0.706 nan 8.240 nan 0.000 0.414 95 A N 0.964 123.824 122.820 0.067 0.000 1.927 95 A HA -0.148 4.172 4.320 0.000 0.000 0.220 95 A C 2.577 180.134 177.584 -0.045 0.000 1.185 95 A CA 2.001 54.058 52.037 0.033 0.000 0.639 95 A CB -1.207 17.866 19.000 0.122 0.000 0.820 95 A HN 0.376 nan 8.150 nan 0.000 0.451 96 V N -0.499 119.405 119.914 -0.017 0.000 2.270 96 V HA -0.218 3.902 4.120 0.000 0.000 0.245 96 V C 2.356 178.420 176.094 -0.050 0.000 1.043 96 V CA 1.913 64.183 62.300 -0.049 0.000 1.014 96 V CB -0.716 31.110 31.823 0.005 0.000 0.645 96 V HN 0.490 nan 8.190 nan 0.000 0.447 97 I N 0.815 121.364 120.570 -0.035 0.000 2.286 97 I HA -0.192 3.978 4.170 0.000 0.000 0.248 97 I C 2.120 178.211 176.117 -0.043 0.000 1.115 97 I CA 1.468 62.744 61.300 -0.041 0.000 1.392 97 I CB -1.034 36.943 38.000 -0.039 0.000 1.065 97 I HN 0.365 nan 8.210 nan 0.000 0.418 98 N N -0.219 118.458 118.700 -0.038 0.000 2.171 98 N HA -0.100 4.640 4.740 0.000 0.000 0.184 98 N C 2.031 177.512 175.510 -0.049 0.000 1.021 98 N CA 0.943 53.971 53.050 -0.036 0.000 0.854 98 N CB -0.373 38.099 38.487 -0.024 0.000 0.994 98 N HN 0.416 nan 8.380 nan 0.000 0.426 99 G N 1.503 110.263 108.800 -0.067 0.000 2.446 99 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 99 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 99 G C 1.466 176.318 174.900 -0.079 0.000 1.168 99 G CA 0.711 45.760 45.100 -0.087 0.000 0.771 99 G HN 0.170 nan 8.290 nan 0.000 0.551 100 M N -0.572 118.981 119.600 -0.078 0.000 2.149 100 M HA -0.048 4.432 4.480 0.000 0.000 0.261 100 M C 2.552 178.813 176.300 -0.064 0.000 1.064 100 M CA 1.587 56.841 55.300 -0.077 0.000 1.102 100 M CB -0.287 32.264 32.600 -0.082 0.000 1.369 100 M HN 0.356 nan 8.290 nan 0.000 0.408 101 M N 0.684 120.251 119.600 -0.054 0.000 2.086 101 M HA -0.217 4.263 4.480 0.000 0.000 0.261 101 M C 2.104 178.379 176.300 -0.042 0.000 1.067 101 M CA 1.937 57.211 55.300 -0.043 0.000 1.116 101 M CB -0.732 31.846 32.600 -0.036 0.000 1.348 101 M HN 0.249 nan 8.290 nan 0.000 0.407 102 Q N -0.636 119.138 119.800 -0.044 0.000 2.061 102 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 102 Q C 1.828 177.802 176.000 -0.043 0.000 0.984 102 Q CA 2.449 58.227 55.803 -0.041 0.000 0.846 102 Q CB -0.189 28.522 28.738 -0.044 0.000 0.902 102 Q HN 0.473 nan 8.270 nan 0.000 0.421 103 V N 1.734 121.616 119.914 -0.053 0.000 2.358 103 V HA -0.308 3.812 4.120 0.000 0.000 0.246 103 V C 2.446 178.511 176.094 -0.049 0.000 1.047 103 V CA 2.235 64.502 62.300 -0.055 0.000 1.035 103 V CB -0.826 30.956 31.823 -0.068 0.000 0.658 103 V HN 0.581 nan 8.190 nan 0.000 0.452 104 Q N -0.173 119.598 119.800 -0.050 0.000 2.167 104 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 104 Q C 2.197 178.176 176.000 -0.035 0.000 0.970 104 Q CA 1.625 57.402 55.803 -0.043 0.000 0.855 104 Q CB -0.449 28.263 28.738 -0.044 0.000 0.911 104 Q HN 0.510 nan 8.270 nan 0.000 0.438 105 L N 0.667 121.871 121.223 -0.033 0.000 2.056 105 L HA -0.150 4.191 4.340 0.000 0.000 0.207 105 L C 2.455 179.309 176.870 -0.026 0.000 1.078 105 L CA 1.437 56.261 54.840 -0.027 0.000 0.749 105 L CB -0.339 41.705 42.059 -0.025 0.000 0.901 105 L HN 0.359 nan 8.230 nan 0.000 0.433 106 E N -0.247 119.936 120.200 -0.028 0.000 2.007 106 E HA -0.228 4.122 4.350 0.000 0.000 0.194 106 E C 2.035 178.620 176.600 -0.025 0.000 0.999 106 E CA 2.088 58.473 56.400 -0.026 0.000 0.811 106 E CB -0.048 29.634 29.700 -0.030 0.000 0.762 106 E HN 0.486 nan 8.360 nan 0.000 0.450 107 T N -1.816 112.721 114.554 -0.028 0.000 3.085 107 T HA -0.036 4.314 4.350 0.000 0.000 0.263 107 T C 0.423 175.109 174.700 -0.022 0.000 1.127 107 T CA 0.670 62.755 62.100 -0.025 0.000 1.103 107 T CB -0.119 68.733 68.868 -0.028 0.000 0.921 107 T HN 0.228 nan 8.240 nan 0.000 0.510 108 E N -0.199 119.986 120.200 -0.025 0.000 2.389 108 E HA -0.121 4.229 4.350 0.000 0.000 0.243 108 E C -1.136 175.449 176.600 -0.026 0.000 1.154 108 E CA 0.054 56.440 56.400 -0.024 0.000 0.723 108 E CB -1.582 28.105 29.700 -0.021 0.000 1.261 108 E HN 0.459 nan 8.360 nan 0.000 0.390 109 V N 0.792 120.689 119.914 -0.027 0.000 2.407 109 V HA 0.277 4.397 4.120 0.000 0.000 0.291 109 V C -2.150 173.925 176.094 -0.032 0.000 1.018 109 V CA -1.758 60.528 62.300 -0.024 0.000 0.842 109 V CB 1.858 33.674 31.823 -0.011 0.000 0.996 109 V HN 0.005 nan 8.190 nan 0.000 0.426 110 P HA 0.028 nan 4.420 nan 0.000 0.260 110 P C -0.620 176.657 177.300 -0.038 0.000 1.185 110 P CA 0.394 63.474 63.100 -0.034 0.000 0.763 110 P CB 0.386 32.066 31.700 -0.034 0.000 0.776 111 V N 6.204 126.088 119.914 -0.050 0.000 2.304 111 V HA 0.178 4.298 4.120 0.000 0.000 0.278 111 V C 0.215 176.266 176.094 -0.071 0.000 1.018 111 V CA -0.579 61.677 62.300 -0.075 0.000 0.814 111 V CB 0.780 32.552 31.823 -0.085 0.000 1.021 111 V HN 0.340 nan 8.190 nan 0.000 0.440 112 L N 3.427 124.606 121.223 -0.073 0.000 2.395 112 L HA 0.468 4.808 4.340 0.000 0.000 0.269 112 L C 0.680 177.480 176.870 -0.117 0.000 1.133 112 L CA 0.698 55.499 54.840 -0.065 0.000 0.812 112 L CB 1.472 43.517 42.059 -0.023 0.000 1.125 112 L HN 0.622 nan 8.230 nan 0.000 0.452 113 S N 1.231 116.873 115.700 -0.096 0.000 2.456 113 S HA 0.564 5.034 4.470 0.000 0.000 0.316 113 S C -0.150 174.371 174.600 -0.131 0.000 1.089 113 S CA -0.605 57.525 58.200 -0.116 0.000 1.101 113 S CB 0.742 63.894 63.200 -0.079 0.000 0.995 113 S HN 0.327 nan 8.310 nan 0.000 0.468 114 V N 5.590 125.394 119.914 -0.182 0.000 2.915 114 V HA 0.238 4.358 4.120 0.000 0.000 0.364 114 V C -0.150 175.860 176.094 -0.140 0.000 1.354 114 V CA -0.294 61.881 62.300 -0.208 0.000 1.213 114 V CB 0.841 32.505 31.823 -0.265 0.000 1.268 114 V HN 0.732 nan 8.190 nan 0.000 0.557 115 V N 3.511 123.381 119.914 -0.073 0.000 2.112 115 V HA 0.263 4.383 4.120 0.000 0.000 0.271 115 V C 0.199 176.325 176.094 0.054 0.000 1.465 115 V CA -0.229 62.081 62.300 0.018 0.000 1.419 115 V CB 0.152 31.970 31.823 -0.009 0.000 1.409 115 V HN 0.275 nan 8.190 nan 0.000 0.495 116 L N 2.334 123.626 121.223 0.114 0.000 2.439 116 L HA 0.404 4.744 4.340 0.000 0.000 0.269 116 L C 0.717 177.712 176.870 0.208 0.000 1.179 116 L CA 0.767 55.699 54.840 0.152 0.000 0.828 116 L CB 0.550 42.699 42.059 0.150 0.000 1.106 116 L HN 0.358 nan 8.230 nan 0.000 0.467 117 T N 3.797 118.392 114.554 0.069 0.000 2.963 117 T HA 0.390 4.740 4.350 0.000 0.000 0.328 117 T C -2.260 172.381 174.700 -0.098 0.000 1.048 117 T CA -0.887 61.181 62.100 -0.053 0.000 1.033 117 T CB 1.559 70.373 68.868 -0.090 0.000 1.010 117 T HN 0.433 nan 8.240 nan 0.000 0.469 118 P HA 0.229 nan 4.420 nan 0.000 0.272 118 P C 0.641 177.870 177.300 -0.118 0.000 1.223 118 P CA -0.323 62.721 63.100 -0.095 0.000 0.784 118 P CB 1.139 32.632 31.700 -0.345 0.000 0.923 119 H N 0.707 119.829 119.070 0.085 0.000 2.293 119 H HA -0.054 4.502 4.556 0.000 0.000 0.300 119 H C 0.584 175.830 175.328 -0.136 0.000 1.082 119 H CA 1.674 57.749 56.048 0.045 0.000 1.308 119 H CB 0.107 29.985 29.762 0.195 0.000 1.375 119 H HN 0.592 nan 8.280 nan 0.000 0.495 120 H N -1.625 117.538 119.070 0.155 0.000 3.196 120 H HA 0.466 5.022 4.556 0.000 0.000 0.303 120 H C -0.061 175.168 175.328 -0.166 0.000 1.605 120 H CA -0.005 56.073 56.048 0.050 0.000 1.351 120 H CB 1.859 31.718 29.762 0.163 0.000 1.860 120 H HN 0.130 nan 8.280 nan 0.000 0.697 121 S N -2.459 113.418 115.700 0.294 0.000 4.093 121 S HA 0.076 4.546 4.470 0.000 0.000 0.655 121 S C 0.903 175.625 174.600 0.203 0.000 0.750 121 S CA -0.133 58.169 58.200 0.169 0.000 0.971 121 S CB -1.012 62.214 63.200 0.044 0.000 0.448 121 S HN 0.851 nan 8.310 nan 0.000 0.867 122 K N 0.470 120.944 120.400 0.124 0.000 2.076 122 K HA 0.098 4.418 4.320 0.000 0.000 0.204 122 K C 1.699 178.410 176.600 0.185 0.000 1.051 122 K CA 2.293 58.660 56.287 0.134 0.000 0.949 122 K CB -0.975 31.566 32.500 0.067 0.000 0.726 122 K HN 0.727 nan 8.250 nan 0.000 0.443 123 E N -0.300 119.975 120.200 0.125 0.000 2.106 123 E HA -0.081 4.269 4.350 0.000 0.000 0.192 123 E C 2.003 178.741 176.600 0.231 0.000 0.984 123 E CA 1.331 57.800 56.400 0.115 0.000 0.806 123 E CB -0.303 29.397 29.700 -0.000 0.000 0.750 123 E HN 0.816 nan 8.360 nan 0.000 0.458 124 H N -1.137 118.057 119.070 0.208 0.000 2.299 124 H HA -0.111 4.445 4.556 0.000 0.000 0.302 124 H C 2.108 177.697 175.328 0.434 0.000 1.078 124 H CA 1.349 57.584 56.048 0.311 0.000 1.323 124 H CB 0.046 30.031 29.762 0.372 0.000 1.381 124 H HN 0.220 nan 8.280 nan 0.000 0.498 125 H N 0.573 119.920 119.070 0.461 0.000 2.352 125 H HA -0.142 4.414 4.556 0.000 0.000 0.299 125 H C 1.746 177.251 175.328 0.295 0.000 1.097 125 H CA 2.001 58.274 56.048 0.375 0.000 1.311 125 H CB -0.016 29.903 29.762 0.261 0.000 1.377 125 H HN 0.327 nan 8.280 nan 0.000 0.504 126 D N -0.385 120.194 120.400 0.298 0.000 2.117 126 D HA -0.169 4.471 4.640 0.000 0.000 0.197 126 D C 2.018 178.410 176.300 0.154 0.000 0.987 126 D CA 0.987 55.096 54.000 0.182 0.000 0.829 126 D CB -0.599 40.298 40.800 0.161 0.000 0.961 126 D HN 0.351 nan 8.370 nan 0.000 0.460 127 F N 0.669 120.623 119.950 0.008 0.000 2.095 127 F HA -0.199 4.328 4.527 0.000 0.000 0.298 127 F C 2.061 177.752 175.800 -0.182 0.000 1.104 127 F CA 1.433 59.346 58.000 -0.145 0.000 1.232 127 F CB -0.553 38.249 39.000 -0.330 0.000 0.987 127 F HN -0.127 nan 8.300 nan 0.000 0.475 128 F N -1.121 118.831 119.950 0.003 0.000 2.293 128 F HA -0.136 4.391 4.527 0.000 0.000 0.297 128 F C 2.772 178.405 175.800 -0.279 0.000 1.089 128 F CA 1.260 59.145 58.000 -0.192 0.000 1.377 128 F CB -0.869 37.983 39.000 -0.248 0.000 1.051 128 F HN 0.125 nan 8.300 nan 0.000 0.511 129 H N 0.762 119.716 119.070 -0.194 0.000 2.387 129 H HA -0.142 4.414 4.556 0.000 0.000 0.299 129 H C 2.051 177.320 175.328 -0.100 0.000 1.099 129 H CA 1.623 57.535 56.048 -0.227 0.000 1.315 129 H CB -0.029 29.590 29.762 -0.237 0.000 1.380 129 H HN 0.272 nan 8.280 nan 0.000 0.513 130 A N 0.632 123.477 122.820 0.041 0.000 1.855 130 A HA -0.146 4.174 4.320 0.000 0.000 0.213 130 A C 2.440 179.969 177.584 -0.092 0.000 1.195 130 A CA 1.207 53.240 52.037 -0.006 0.000 0.610 130 A CB -1.037 17.954 19.000 -0.016 0.000 0.837 130 A HN 0.628 nan 8.150 nan 0.000 0.444 131 H N -2.080 116.803 119.070 -0.312 0.000 2.457 131 H HA -0.103 4.453 4.556 0.000 0.000 0.294 131 H C 1.674 176.986 175.328 -0.025 0.000 1.064 131 H CA 1.406 57.296 56.048 -0.262 0.000 1.330 131 H CB -0.078 29.380 29.762 -0.506 0.000 1.395 131 H HN 0.445 nan 8.280 nan 0.000 0.541 132 F N 1.543 121.365 119.950 -0.212 0.000 2.216 132 F HA -0.133 4.394 4.527 0.000 0.000 0.300 132 F C 2.647 178.324 175.800 -0.205 0.000 1.085 132 F CA 1.187 59.058 58.000 -0.215 0.000 1.326 132 F CB -0.313 38.549 39.000 -0.231 0.000 1.027 132 F HN 0.089 nan 8.300 nan 0.000 0.497 133 K N 0.142 120.510 120.400 -0.053 0.000 2.044 133 K HA -0.195 4.125 4.320 0.000 0.000 0.210 133 K C 2.026 178.546 176.600 -0.133 0.000 1.049 133 K CA 1.884 58.118 56.287 -0.087 0.000 0.927 133 K CB -0.372 32.075 32.500 -0.089 0.000 0.713 133 K HN 0.091 nan 8.250 nan 0.000 0.443 134 V N 1.860 121.646 119.914 -0.214 0.000 2.233 134 V HA -0.290 3.830 4.120 0.000 0.000 0.247 134 V C 2.285 178.232 176.094 -0.244 0.000 1.050 134 V CA 1.970 64.124 62.300 -0.243 0.000 1.010 134 V CB -0.485 31.114 31.823 -0.374 0.000 0.637 134 V HN 0.360 nan 8.190 nan 0.000 0.444 135 K N 0.347 120.533 120.400 -0.357 0.000 2.074 135 K HA -0.179 4.141 4.320 0.000 0.000 0.209 135 K C 2.261 178.760 176.600 -0.169 0.000 1.048 135 K CA 1.677 57.788 56.287 -0.294 0.000 0.926 135 K CB -0.902 31.321 32.500 -0.462 0.000 0.713 135 K HN 0.582 nan 8.250 nan 0.000 0.444 136 G N 1.384 110.104 108.800 -0.133 0.000 2.446 136 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 136 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 136 G C 1.686 176.643 174.900 0.094 0.000 1.168 136 G CA 0.896 46.027 45.100 0.051 0.000 0.771 136 G HN 0.114 nan 8.290 nan 0.000 0.551 137 V N 0.922 120.797 119.914 -0.066 0.000 2.295 137 V HA -0.190 3.930 4.120 0.000 0.000 0.246 137 V C 2.695 178.613 176.094 -0.293 0.000 1.049 137 V CA 2.301 64.474 62.300 -0.211 0.000 1.024 137 V CB -0.628 31.065 31.823 -0.216 0.000 0.648 137 V HN 0.503 nan 8.190 nan 0.000 0.447 138 E N 0.370 120.487 120.200 -0.138 0.000 2.171 138 E HA -0.248 4.102 4.350 0.000 0.000 0.197 138 E C 2.254 178.873 176.600 0.032 0.000 0.997 138 E CA 1.351 57.732 56.400 -0.031 0.000 0.810 138 E CB -0.336 29.361 29.700 -0.006 0.000 0.738 138 E HN 0.631 nan 8.360 nan 0.000 0.467 139 A N 1.464 124.338 122.820 0.091 0.000 1.930 139 A HA -0.038 4.282 4.320 0.000 0.000 0.217 139 A C 2.393 180.223 177.584 0.410 0.000 1.175 139 A CA 1.443 53.629 52.037 0.247 0.000 0.627 139 A CB -0.495 18.672 19.000 0.278 0.000 0.815 139 A HN 0.290 nan 8.150 nan 0.000 0.443 140 A N -0.370 122.567 122.820 0.196 0.000 1.858 140 A HA -0.193 4.127 4.320 0.000 0.000 0.216 140 A C 1.911 179.482 177.584 -0.021 0.000 1.190 140 A CA 1.761 53.654 52.037 -0.239 0.000 0.617 140 A CB -1.118 17.532 19.000 -0.583 0.000 0.827 140 A HN 0.740 nan 8.150 nan 0.000 0.443 141 H N -0.666 118.415 119.070 0.018 0.000 2.319 141 H HA -0.074 4.482 4.556 0.000 0.000 0.299 141 H C 2.495 177.858 175.328 0.060 0.000 1.092 141 H CA 0.997 57.060 56.048 0.026 0.000 1.302 141 H CB -0.041 29.732 29.762 0.017 0.000 1.373 141 H HN 0.561 nan 8.280 nan 0.000 0.497 142 A N 1.135 124.079 122.820 0.205 0.000 1.933 142 A HA -0.120 4.200 4.320 0.000 0.000 0.218 142 A C 2.549 180.221 177.584 0.147 0.000 1.175 142 A CA 1.272 53.395 52.037 0.145 0.000 0.628 142 A CB -0.883 18.187 19.000 0.117 0.000 0.814 142 A HN 0.484 nan 8.150 nan 0.000 0.444 143 A N 0.016 122.960 122.820 0.208 0.000 1.865 143 A HA -0.102 4.218 4.320 0.000 0.000 0.217 143 A C 2.178 179.886 177.584 0.207 0.000 1.191 143 A CA 1.651 53.834 52.037 0.243 0.000 0.623 143 A CB -0.679 18.561 19.000 0.401 0.000 0.826 143 A HN 0.482 nan 8.150 nan 0.000 0.444 144 L N -1.262 120.103 121.223 0.238 0.000 2.027 144 L HA -0.234 4.106 4.340 0.000 0.000 0.206 144 L C 2.871 179.825 176.870 0.141 0.000 1.074 144 L CA 1.751 56.759 54.840 0.279 0.000 0.745 144 L CB -0.690 41.502 42.059 0.222 0.000 0.898 144 L HN 0.529 nan 8.230 nan 0.000 0.433 145 Q N 0.041 119.908 119.800 0.112 0.000 2.029 145 Q HA -0.299 4.041 4.340 0.000 0.000 0.209 145 Q C 2.235 178.253 176.000 0.029 0.000 0.999 145 Q CA 2.377 58.219 55.803 0.065 0.000 0.857 145 Q CB -0.196 28.583 28.738 0.068 0.000 0.926 145 Q HN 0.377 nan 8.270 nan 0.000 0.415 146 I N -0.516 120.065 120.570 0.020 0.000 2.353 146 I HA -0.179 3.991 4.170 0.000 0.000 0.248 146 I C 1.915 177.992 176.117 -0.068 0.000 1.119 146 I CA 0.908 62.198 61.300 -0.015 0.000 1.417 146 I CB -0.254 37.740 38.000 -0.010 0.000 1.078 146 I HN 0.072 nan 8.210 nan 0.000 0.421 147 V N 0.888 120.723 119.914 -0.132 0.000 2.332 147 V HA -0.303 3.817 4.120 0.000 0.000 0.248 147 V C 2.774 178.751 176.094 -0.196 0.000 1.055 147 V CA 2.181 64.299 62.300 -0.303 0.000 1.038 147 V CB -1.321 30.019 31.823 -0.804 0.000 0.651 147 V HN 0.692 nan 8.190 nan 0.000 0.450 148 S N -0.124 115.525 115.700 -0.086 0.000 2.368 148 S HA -0.229 4.241 4.470 0.000 0.000 0.224 148 S C 1.890 176.478 174.600 -0.020 0.000 1.029 148 S CA 1.573 59.764 58.200 -0.016 0.000 0.988 148 S CB -0.427 62.797 63.200 0.040 0.000 0.838 148 S HN 0.538 nan 8.310 nan 0.000 0.462 149 E N 1.364 121.551 120.200 -0.021 0.000 2.204 149 E HA 0.029 4.379 4.350 0.000 0.000 0.194 149 E C 2.311 178.896 176.600 -0.025 0.000 0.989 149 E CA 0.916 57.306 56.400 -0.016 0.000 0.824 149 E CB -0.072 29.622 29.700 -0.010 0.000 0.756 149 E HN 0.588 nan 8.360 nan 0.000 0.477 150 R N -0.498 119.976 120.500 -0.043 0.000 2.062 150 R HA -0.021 4.319 4.340 0.000 0.000 0.226 150 R C 2.559 178.835 176.300 -0.040 0.000 1.125 150 R CA 1.185 57.258 56.100 -0.044 0.000 0.966 150 R CB -0.528 29.735 30.300 -0.062 0.000 0.861 150 R HN 0.237 nan 8.270 nan 0.000 0.433 151 S N 2.124 117.794 115.700 -0.050 0.000 2.380 151 S HA -0.258 4.212 4.470 0.000 0.000 0.229 151 S C 1.818 176.408 174.600 -0.017 0.000 1.043 151 S CA 1.616 59.795 58.200 -0.034 0.000 1.038 151 S CB -0.438 62.746 63.200 -0.028 0.000 0.872 151 S HN 0.380 nan 8.310 nan 0.000 0.456 152 R N 1.516 122.008 120.500 -0.014 0.000 2.845 152 R HA 0.419 4.759 4.340 0.000 0.000 0.220 152 R C -0.087 176.208 176.300 -0.009 0.000 1.528 152 R CA 0.272 56.367 56.100 -0.007 0.000 1.374 152 R CB -1.039 29.259 30.300 -0.004 0.000 1.104 152 R HN 0.589 nan 8.270 nan 0.000 0.510 153 I N 0.000 120.563 120.570 -0.012 0.000 2.984 153 I HA 0.000 4.170 4.170 0.000 0.000 0.288 153 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 153 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 153 I HN 0.000 nan 8.210 nan 0.000 0.494