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 2fwp_1_A DATA FIRST_RESID 20 DATA SEQUENCE SAPVVGIIMG SQSDWETMRH ADALLTELEI PHETLIVSAN RTPDRLADYA DATA SEQUENCE RTAAERGLNV IIAGAGGAAH LPGMCAAWTR LPVLGVPVES RALKGMDSLL DATA SEQUENCE SIVQMPGGVP VGTLAIGASG AKNAALLAAS ILALYNPALA ARLETWRALQ DATA SEQUENCE TASVPNSPI 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.601 174.600 0.002 0.000 1.055 20 S CA 0.000 58.203 58.200 0.005 0.000 1.107 20 S CB 0.000 63.201 63.200 0.001 0.000 0.593 21 A N 3.823 126.648 122.820 0.007 0.000 2.401 21 A HA 0.625 4.945 4.320 -0.000 0.000 0.259 21 A C -2.404 175.191 177.584 0.018 0.000 1.103 21 A CA -1.076 50.965 52.037 0.008 0.000 0.789 21 A CB -0.203 18.802 19.000 0.009 0.000 1.035 21 A HN 0.425 nan 8.150 nan 0.000 0.491 22 P HA 0.081 nan 4.420 nan 0.000 0.265 22 P C 0.569 177.903 177.300 0.057 0.000 1.193 22 P CA 0.211 63.339 63.100 0.046 0.000 0.765 22 P CB 0.881 32.609 31.700 0.048 0.000 0.823 23 V N 1.146 121.104 119.914 0.074 0.000 3.605 23 V HA 0.246 4.366 4.120 -0.000 0.000 0.284 23 V C 0.398 176.538 176.094 0.078 0.000 1.386 23 V CA 0.097 62.437 62.300 0.066 0.000 1.053 23 V CB 0.380 32.235 31.823 0.053 0.000 0.857 23 V HN 0.206 nan 8.190 nan 0.000 0.436 24 V N 0.826 120.805 119.914 0.109 0.000 2.760 24 V HA 0.870 4.990 4.120 -0.000 0.000 0.309 24 V C 0.290 176.485 176.094 0.169 0.000 1.077 24 V CA 0.031 62.399 62.300 0.114 0.000 0.910 24 V CB 1.686 33.553 31.823 0.074 0.000 1.008 24 V HN 0.375 nan 8.190 nan 0.000 0.424 25 G N 3.871 112.776 108.800 0.175 0.000 2.478 25 G HA2 0.733 4.693 3.960 -0.000 0.000 0.317 25 G HA3 0.733 4.693 3.960 -0.000 0.000 0.317 25 G C -0.937 174.081 174.900 0.197 0.000 1.259 25 G CA -0.477 44.770 45.100 0.246 0.000 0.933 25 G HN 0.608 nan 8.290 nan 0.000 0.478 26 I N 3.739 124.414 120.570 0.175 0.000 2.312 26 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 26 I C 0.098 176.256 176.117 0.069 0.000 1.008 26 I CA -0.615 60.762 61.300 0.129 0.000 1.226 26 I CB 1.275 39.376 38.000 0.167 0.000 1.371 26 I HN 0.425 nan 8.210 nan 0.000 0.468 27 I N 5.422 126.007 120.570 0.025 0.000 2.646 27 I HA 0.725 4.895 4.170 -0.000 0.000 0.299 27 I C -0.619 175.499 176.117 0.000 0.000 1.036 27 I CA -0.813 60.447 61.300 -0.065 0.000 1.074 27 I CB 2.174 40.051 38.000 -0.204 0.000 1.258 27 I HN 0.573 nan 8.210 nan 0.000 0.430 28 M N 2.721 122.318 119.600 -0.005 0.000 2.550 28 M HA 0.582 5.062 4.480 -0.000 0.000 0.292 28 M C 0.365 176.673 176.300 0.013 0.000 1.221 28 M CA -0.628 54.693 55.300 0.035 0.000 0.873 28 M CB 1.945 34.601 32.600 0.094 0.000 1.727 28 M HN 0.689 nan 8.290 nan 0.000 0.459 29 G N 1.298 110.114 108.800 0.027 0.000 2.432 29 G HA2 0.064 4.024 3.960 -0.000 0.000 0.219 29 G HA3 0.064 4.024 3.960 -0.000 0.000 0.219 29 G C 0.411 175.316 174.900 0.008 0.000 1.135 29 G CA 1.157 46.267 45.100 0.016 0.000 0.767 29 G HN 1.115 nan 8.290 nan 0.000 0.550 30 S N -2.908 112.806 115.700 0.022 0.000 2.636 30 S HA 0.328 4.798 4.470 -0.000 0.000 0.266 30 S C 0.385 175.009 174.600 0.040 0.000 1.147 30 S CA 0.231 58.440 58.200 0.016 0.000 0.815 30 S CB 1.306 64.515 63.200 0.015 0.000 1.119 30 S HN 0.008 nan 8.310 nan 0.000 0.470 31 Q N 1.444 121.259 119.800 0.025 0.000 2.181 31 Q HA -0.031 4.309 4.340 -0.000 0.000 0.205 31 Q C 1.822 177.890 176.000 0.115 0.000 0.980 31 Q CA 2.654 58.485 55.803 0.048 0.000 0.862 31 Q CB -0.922 27.824 28.738 0.014 0.000 0.905 31 Q HN 0.717 nan 8.270 nan 0.000 0.429 32 S N 0.750 116.498 115.700 0.080 0.000 2.419 32 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 32 S C 1.021 175.682 174.600 0.103 0.000 1.019 32 S CA 1.298 59.546 58.200 0.081 0.000 0.982 32 S CB -0.295 62.934 63.200 0.050 0.000 0.789 32 S HN 0.530 nan 8.310 nan 0.000 0.490 33 D N -0.113 120.358 120.400 0.117 0.000 2.347 33 D HA -0.038 4.602 4.640 -0.000 0.000 0.215 33 D C 1.326 177.742 176.300 0.193 0.000 0.976 33 D CA 0.103 54.178 54.000 0.125 0.000 0.884 33 D CB -0.231 40.634 40.800 0.108 0.000 0.915 33 D HN 0.576 nan 8.370 nan 0.000 0.526 34 W N 2.077 123.377 121.300 0.000 0.000 2.338 34 W HA -0.265 4.395 4.660 -0.000 0.000 0.304 34 W C 1.892 178.403 176.519 -0.014 0.000 1.212 34 W CA 1.135 58.474 57.345 -0.009 0.000 1.264 34 W CB 0.270 29.721 29.460 -0.015 0.000 1.142 34 W HN -0.084 nan 8.180 nan 0.000 0.512 35 E N 0.141 120.307 120.200 -0.057 0.000 2.171 35 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 35 E C 1.872 178.374 176.600 -0.164 0.000 0.997 35 E CA 2.498 58.789 56.400 -0.182 0.000 0.810 35 E CB -0.518 29.163 29.700 -0.031 0.000 0.738 35 E HN 0.098 nan 8.360 nan 0.000 0.467 36 T N -0.159 114.364 114.554 -0.053 0.000 2.925 36 T HA 0.036 4.386 4.350 -0.000 0.000 0.245 36 T C 1.461 176.173 174.700 0.020 0.000 1.025 36 T CA 0.972 63.106 62.100 0.056 0.000 1.149 36 T CB -0.036 68.863 68.868 0.052 0.000 0.866 36 T HN 0.110 nan 8.240 nan 0.000 0.437 37 M N 2.292 121.872 119.600 -0.032 0.000 2.549 37 M HA 0.044 4.524 4.480 -0.000 0.000 0.260 37 M C 2.149 178.308 176.300 -0.235 0.000 1.076 37 M CA 0.899 56.192 55.300 -0.011 0.000 1.090 37 M CB -1.105 31.598 32.600 0.171 0.000 1.418 37 M HN 0.370 nan 8.290 nan 0.000 0.486 38 R N -0.721 119.297 120.500 -0.803 0.000 2.189 38 R HA -0.120 4.220 4.340 -0.000 0.000 0.223 38 R C 1.570 177.515 176.300 -0.592 0.000 1.092 38 R CA 1.142 56.508 56.100 -1.224 0.000 0.989 38 R CB -0.843 28.409 30.300 -1.746 0.000 0.876 38 R HN 0.418 nan 8.270 nan 0.000 0.457 39 H N 0.859 119.757 119.070 -0.287 0.000 2.457 39 H HA 0.081 4.637 4.556 -0.000 0.000 0.294 39 H C 2.153 177.410 175.328 -0.118 0.000 1.064 39 H CA 1.472 57.425 56.048 -0.158 0.000 1.330 39 H CB 0.070 29.761 29.762 -0.119 0.000 1.395 39 H HN 0.459 nan 8.280 nan 0.000 0.541 40 A N 1.050 123.863 122.820 -0.013 0.000 1.872 40 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 40 A C 2.220 179.753 177.584 -0.086 0.000 1.187 40 A CA 1.618 53.630 52.037 -0.042 0.000 0.614 40 A CB -0.411 18.580 19.000 -0.014 0.000 0.826 40 A HN 0.381 nan 8.150 nan 0.000 0.442 41 D N 0.029 120.412 120.400 -0.029 0.000 2.092 41 D HA -0.095 4.545 4.640 -0.000 0.000 0.193 41 D C 2.015 178.327 176.300 0.020 0.000 0.994 41 D CA 1.983 56.018 54.000 0.058 0.000 0.828 41 D CB -0.231 40.754 40.800 0.309 0.000 0.963 41 D HN 0.319 nan 8.370 nan 0.000 0.450 42 A N 0.583 123.396 122.820 -0.011 0.000 1.908 42 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 42 A C 2.289 179.876 177.584 0.005 0.000 1.181 42 A CA 1.309 53.352 52.037 0.010 0.000 0.627 42 A CB -0.945 18.042 19.000 -0.021 0.000 0.818 42 A HN 0.445 nan 8.150 nan 0.000 0.445 43 L N -0.142 121.057 121.223 -0.039 0.000 2.017 43 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 43 L C 2.376 179.165 176.870 -0.135 0.000 1.073 43 L CA 1.902 56.689 54.840 -0.087 0.000 0.745 43 L CB -0.986 40.979 42.059 -0.157 0.000 0.894 43 L HN 0.465 nan 8.230 nan 0.000 0.432 44 L N -0.835 120.268 121.223 -0.199 0.000 2.083 44 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 44 L C 2.430 179.261 176.870 -0.065 0.000 1.083 44 L CA 1.555 56.247 54.840 -0.246 0.000 0.752 44 L CB -0.894 40.787 42.059 -0.630 0.000 0.899 44 L HN 0.256 nan 8.230 nan 0.000 0.433 45 T N -0.891 113.689 114.554 0.044 0.000 2.777 45 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 45 T C 1.770 176.519 174.700 0.083 0.000 1.040 45 T CA 1.578 63.769 62.100 0.151 0.000 1.141 45 T CB -0.117 68.855 68.868 0.174 0.000 0.868 45 T HN 0.405 nan 8.240 nan 0.000 0.444 46 E N 0.772 121.010 120.200 0.063 0.000 2.085 46 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 46 E C 1.619 178.263 176.600 0.074 0.000 0.994 46 E CA 0.960 57.411 56.400 0.085 0.000 0.801 46 E CB -0.218 29.560 29.700 0.130 0.000 0.743 46 E HN 0.436 nan 8.360 nan 0.000 0.453 47 L N 0.618 121.853 121.223 0.020 0.000 2.612 47 L HA 0.104 4.444 4.340 -0.000 0.000 0.230 47 L C -0.012 176.866 176.870 0.013 0.000 1.140 47 L CA 0.238 55.079 54.840 0.002 0.000 0.896 47 L CB -0.252 41.757 42.059 -0.083 0.000 1.065 47 L HN 0.177 nan 8.230 nan 0.000 0.447 48 E N 0.616 120.839 120.200 0.038 0.000 2.389 48 E HA -0.221 4.129 4.350 -0.000 0.000 0.243 48 E C -0.222 176.406 176.600 0.046 0.000 1.154 48 E CA 0.255 56.684 56.400 0.048 0.000 0.723 48 E CB -1.250 28.473 29.700 0.037 0.000 1.261 48 E HN 0.461 nan 8.360 nan 0.000 0.390 49 I N 0.970 121.575 120.570 0.058 0.000 2.307 49 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 49 I C -2.087 174.144 176.117 0.189 0.000 1.021 49 I CA -2.292 59.045 61.300 0.062 0.000 1.224 49 I CB 0.832 38.828 38.000 -0.008 0.000 1.376 49 I HN -0.187 nan 8.210 nan 0.000 0.470 50 P HA 0.039 nan 4.420 nan 0.000 0.264 50 P C -0.935 176.480 177.300 0.192 0.000 1.193 50 P CA 0.599 63.770 63.100 0.118 0.000 0.763 50 P CB 0.311 32.042 31.700 0.052 0.000 0.810 51 H N 0.681 119.769 119.070 0.029 0.000 2.981 51 H HA 0.478 5.034 4.556 -0.000 0.000 0.327 51 H C -1.324 174.034 175.328 0.050 0.000 1.342 51 H CA -1.040 55.034 56.048 0.043 0.000 1.123 51 H CB 1.352 31.142 29.762 0.046 0.000 1.851 51 H HN 0.451 nan 8.280 nan 0.000 0.531 52 E N 0.862 121.121 120.200 0.099 0.000 2.256 52 E HA 0.582 4.932 4.350 -0.000 0.000 0.267 52 E C -1.167 175.512 176.600 0.132 0.000 0.892 52 E CA -1.199 55.227 56.400 0.043 0.000 0.775 52 E CB 2.492 32.242 29.700 0.083 0.000 1.207 52 E HN 0.504 nan 8.360 nan 0.000 0.420 53 T N 2.878 117.468 114.554 0.059 0.000 2.847 53 T HA 0.481 4.831 4.350 -0.000 0.000 0.291 53 T C -0.480 174.185 174.700 -0.058 0.000 0.998 53 T CA -0.563 61.573 62.100 0.060 0.000 0.967 53 T CB 0.283 69.203 68.868 0.088 0.000 0.954 53 T HN 0.362 nan 8.240 nan 0.000 0.441 54 L N 2.535 123.714 121.223 -0.074 0.000 2.341 54 L HA 0.683 5.023 4.340 -0.000 0.000 0.254 54 L C -0.854 175.932 176.870 -0.141 0.000 1.040 54 L CA -1.494 53.263 54.840 -0.138 0.000 0.837 54 L CB 1.738 43.689 42.059 -0.181 0.000 1.425 54 L HN 0.356 nan 8.230 nan 0.000 0.414 55 I N 2.226 122.711 120.570 -0.141 0.000 2.321 55 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 55 I C -0.494 175.551 176.117 -0.120 0.000 0.998 55 I CA -0.427 60.809 61.300 -0.107 0.000 1.227 55 I CB 1.517 39.462 38.000 -0.092 0.000 1.368 55 I HN 0.184 nan 8.210 nan 0.000 0.466 56 V N 4.857 124.706 119.914 -0.107 0.000 2.711 56 V HA 0.310 4.430 4.120 -0.000 0.000 0.304 56 V C -0.188 175.882 176.094 -0.040 0.000 1.097 56 V CA -0.563 61.676 62.300 -0.102 0.000 0.906 56 V CB 2.170 33.881 31.823 -0.186 0.000 1.015 56 V HN 0.794 nan 8.190 nan 0.000 0.427 57 S N 2.968 118.659 115.700 -0.015 0.000 2.456 57 S HA 0.667 5.137 4.470 -0.000 0.000 0.316 57 S C 1.108 175.734 174.600 0.043 0.000 1.089 57 S CA 0.216 58.422 58.200 0.010 0.000 1.101 57 S CB 1.738 64.937 63.200 -0.002 0.000 0.995 57 S HN 1.065 nan 8.310 nan 0.000 0.468 58 A N 5.130 127.996 122.820 0.077 0.000 1.902 58 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 58 A C 1.903 179.556 177.584 0.115 0.000 1.181 58 A CA 1.479 53.599 52.037 0.140 0.000 0.623 58 A CB -0.511 18.601 19.000 0.185 0.000 0.818 58 A HN 0.841 nan 8.150 nan 0.000 0.443 59 N N -0.717 118.013 118.700 0.051 0.000 2.336 59 N HA -0.018 4.722 4.740 -0.000 0.000 0.177 59 N C 1.772 177.294 175.510 0.020 0.000 1.018 59 N CA 0.949 54.013 53.050 0.023 0.000 0.878 59 N CB -0.249 38.203 38.487 -0.059 0.000 0.997 59 N HN 0.512 nan 8.380 nan 0.000 0.433 60 R N 0.150 120.656 120.500 0.010 0.000 2.189 60 R HA 0.078 4.418 4.340 -0.000 0.000 0.203 60 R C 0.445 176.750 176.300 0.009 0.000 1.012 60 R CA 0.979 57.082 56.100 0.005 0.000 1.015 60 R CB 0.277 30.574 30.300 -0.005 0.000 0.938 60 R HN 0.171 nan 8.270 nan 0.000 0.472 61 T N -1.813 112.750 114.554 0.015 0.000 3.585 61 T HA 0.247 4.597 4.350 -0.000 0.000 0.252 61 T C -2.100 172.614 174.700 0.023 0.000 1.382 61 T CA -1.570 60.535 62.100 0.008 0.000 1.584 61 T CB 1.245 70.106 68.868 -0.010 0.000 0.892 61 T HN -0.127 nan 8.240 nan 0.000 0.671 62 P HA -0.112 nan 4.420 nan 0.000 0.215 62 P C 0.754 178.051 177.300 -0.006 0.000 1.153 62 P CA 1.247 64.401 63.100 0.090 0.000 0.853 62 P CB 0.286 32.062 31.700 0.127 0.000 0.788 63 D N -0.552 119.826 120.400 -0.037 0.000 2.178 63 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 63 D C 2.227 178.450 176.300 -0.128 0.000 0.974 63 D CA 0.705 54.639 54.000 -0.109 0.000 0.841 63 D CB -0.500 40.261 40.800 -0.066 0.000 0.953 63 D HN 0.224 nan 8.370 nan 0.000 0.478 64 R N 0.430 120.890 120.500 -0.067 0.000 2.081 64 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 64 R C 2.205 178.484 176.300 -0.035 0.000 1.131 64 R CA 0.736 56.809 56.100 -0.044 0.000 0.960 64 R CB -0.282 30.000 30.300 -0.030 0.000 0.856 64 R HN 0.105 nan 8.270 nan 0.000 0.436 65 L N 0.805 122.004 121.223 -0.041 0.000 2.027 65 L HA -0.012 4.328 4.340 -0.000 0.000 0.206 65 L C 2.288 179.066 176.870 -0.154 0.000 1.074 65 L CA 2.115 56.965 54.840 0.017 0.000 0.745 65 L CB -0.826 41.319 42.059 0.143 0.000 0.898 65 L HN 0.223 nan 8.230 nan 0.000 0.433 66 A N -0.541 121.906 122.820 -0.621 0.000 1.865 66 A HA -0.325 3.995 4.320 -0.000 0.000 0.217 66 A C 2.127 179.326 177.584 -0.642 0.000 1.191 66 A CA 2.151 53.373 52.037 -1.358 0.000 0.623 66 A CB -1.203 16.915 19.000 -1.470 0.000 0.826 66 A HN 0.601 nan 8.150 nan 0.000 0.444 67 D N -2.218 117.973 120.400 -0.349 0.000 2.097 67 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 67 D C 1.773 178.017 176.300 -0.094 0.000 0.989 67 D CA 1.612 55.499 54.000 -0.187 0.000 0.827 67 D CB -0.310 40.423 40.800 -0.110 0.000 0.966 67 D HN 0.506 nan 8.370 nan 0.000 0.456 68 Y N 0.697 120.920 120.300 -0.129 0.000 2.097 68 Y HA -0.170 4.380 4.550 -0.000 0.000 0.282 68 Y C 2.218 178.101 175.900 -0.029 0.000 1.152 68 Y CA 2.246 60.310 58.100 -0.059 0.000 1.136 68 Y CB -0.665 37.777 38.460 -0.030 0.000 0.975 68 Y HN 0.052 nan 8.280 nan 0.000 0.498 69 A N 0.326 123.208 122.820 0.104 0.000 1.898 69 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 69 A C 2.277 179.868 177.584 0.012 0.000 1.181 69 A CA 1.665 53.767 52.037 0.107 0.000 0.620 69 A CB -0.632 18.556 19.000 0.313 0.000 0.819 69 A HN 0.525 nan 8.150 nan 0.000 0.442 70 R N -0.553 119.919 120.500 -0.046 0.000 2.091 70 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 70 R C 2.232 178.492 176.300 -0.068 0.000 1.136 70 R CA 1.953 58.026 56.100 -0.045 0.000 0.959 70 R CB -0.596 29.630 30.300 -0.124 0.000 0.856 70 R HN 0.727 nan 8.270 nan 0.000 0.437 71 T N -2.421 112.060 114.554 -0.122 0.000 3.100 71 T HA 0.253 4.603 4.350 -0.000 0.000 0.253 71 T C 1.832 176.431 174.700 -0.169 0.000 1.118 71 T CA 0.443 62.466 62.100 -0.129 0.000 1.058 71 T CB 0.305 69.095 68.868 -0.129 0.000 0.953 71 T HN 0.197 nan 8.240 nan 0.000 0.515 72 A N 2.384 125.066 122.820 -0.229 0.000 1.869 72 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 72 A C 2.841 180.351 177.584 -0.123 0.000 1.203 72 A CA 2.391 54.278 52.037 -0.250 0.000 0.638 72 A CB -1.627 17.245 19.000 -0.212 0.000 0.831 72 A HN 0.813 nan 8.150 nan 0.000 0.450 73 A N -0.568 122.210 122.820 -0.070 0.000 1.883 73 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 73 A C 1.911 179.472 177.584 -0.038 0.000 1.186 73 A CA 1.885 53.900 52.037 -0.037 0.000 0.624 73 A CB -0.712 18.276 19.000 -0.020 0.000 0.822 73 A HN 0.682 nan 8.150 nan 0.000 0.444 74 E N -0.630 119.541 120.200 -0.047 0.000 2.118 74 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 74 E C 2.073 178.648 176.600 -0.042 0.000 0.992 74 E CA 1.071 57.447 56.400 -0.040 0.000 0.804 74 E CB -0.166 29.508 29.700 -0.044 0.000 0.741 74 E HN 0.525 nan 8.360 nan 0.000 0.458 75 R N -0.684 119.778 120.500 -0.062 0.000 2.323 75 R HA 0.016 4.356 4.340 -0.000 0.000 0.198 75 R C 1.142 177.422 176.300 -0.033 0.000 0.988 75 R CA 0.561 56.627 56.100 -0.056 0.000 1.041 75 R CB 0.363 30.610 30.300 -0.088 0.000 0.926 75 R HN 0.303 nan 8.270 nan 0.000 0.476 76 G N 0.527 109.312 108.800 -0.025 0.000 2.176 76 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.232 76 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.232 76 G C 0.125 175.032 174.900 0.012 0.000 0.986 76 G CA -0.495 44.605 45.100 -0.001 0.000 0.643 76 G HN 0.133 nan 8.290 nan 0.000 0.522 77 L N 0.320 121.539 121.223 -0.006 0.000 2.456 77 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 77 L C 1.351 178.242 176.870 0.035 0.000 1.189 77 L CA -0.115 54.733 54.840 0.015 0.000 0.846 77 L CB 0.635 42.685 42.059 -0.014 0.000 1.111 77 L HN 0.101 nan 8.230 nan 0.000 0.475 78 N N 0.509 119.247 118.700 0.065 0.000 2.397 78 N HA 0.162 4.902 4.740 -0.000 0.000 0.190 78 N C -0.783 174.776 175.510 0.082 0.000 1.099 78 N CA 0.292 53.396 53.050 0.089 0.000 0.876 78 N CB 0.907 39.487 38.487 0.155 0.000 1.143 78 N HN 0.263 nan 8.380 nan 0.000 0.468 79 V N 1.024 120.982 119.914 0.074 0.000 2.971 79 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 79 V C -0.980 175.163 176.094 0.082 0.000 1.130 79 V CA -0.831 61.511 62.300 0.069 0.000 0.964 79 V CB 2.862 34.717 31.823 0.054 0.000 1.029 79 V HN -0.088 nan 8.190 nan 0.000 0.427 80 I N 4.431 125.055 120.570 0.090 0.000 2.465 80 I HA 0.496 4.666 4.170 -0.000 0.000 0.291 80 I C -1.142 175.033 176.117 0.096 0.000 1.014 80 I CA -0.658 60.717 61.300 0.125 0.000 1.093 80 I CB 2.028 40.132 38.000 0.172 0.000 1.267 80 I HN 0.324 nan 8.210 nan 0.000 0.431 81 I N 5.256 125.881 120.570 0.092 0.000 2.339 81 I HA 0.541 4.711 4.170 -0.000 0.000 0.290 81 I C 0.241 176.402 176.117 0.074 0.000 0.994 81 I CA -0.485 60.854 61.300 0.065 0.000 1.191 81 I CB 1.314 39.340 38.000 0.044 0.000 1.343 81 I HN 0.563 nan 8.210 nan 0.000 0.458 82 A N 4.900 127.760 122.820 0.066 0.000 2.330 82 A HA 0.872 5.192 4.320 -0.000 0.000 0.313 82 A C -0.000 177.617 177.584 0.056 0.000 1.124 82 A CA -0.479 51.596 52.037 0.063 0.000 0.774 82 A CB 1.509 20.553 19.000 0.074 0.000 1.198 82 A HN 0.814 nan 8.150 nan 0.000 0.465 83 G N 0.231 109.065 108.800 0.057 0.000 2.542 83 G HA2 0.843 4.803 3.960 -0.000 0.000 0.311 83 G HA3 0.843 4.803 3.960 -0.000 0.000 0.311 83 G C -0.621 174.311 174.900 0.054 0.000 1.298 83 G CA 0.030 45.163 45.100 0.055 0.000 0.973 83 G HN 1.829 nan 8.290 nan 0.000 0.487 84 A N 0.373 123.222 122.820 0.049 0.000 2.608 84 A HA 0.937 5.257 4.320 -0.000 0.000 0.292 84 A C -0.048 177.559 177.584 0.038 0.000 1.066 84 A CA -0.031 52.033 52.037 0.044 0.000 0.676 84 A CB 1.343 20.372 19.000 0.047 0.000 1.277 84 A HN 1.736 nan 8.150 nan 0.000 0.413 85 G N -0.862 107.956 108.800 0.030 0.000 2.667 85 G HA2 0.776 4.736 3.960 -0.000 0.000 0.310 85 G HA3 0.776 4.736 3.960 -0.000 0.000 0.310 85 G C 0.772 175.682 174.900 0.017 0.000 1.259 85 G CA 0.163 45.277 45.100 0.025 0.000 1.019 85 G HN 2.458 nan 8.290 nan 0.000 0.496 86 G N -0.290 108.519 108.800 0.015 0.000 2.550 86 G HA2 0.111 4.071 3.960 -0.000 0.000 0.277 86 G HA3 0.111 4.071 3.960 -0.000 0.000 0.277 86 G C 1.566 176.480 174.900 0.024 0.000 1.190 86 G CA 1.499 46.605 45.100 0.009 0.000 0.971 86 G HN 1.887 nan 8.290 nan 0.000 0.559 87 A N 0.318 123.145 122.820 0.012 0.000 2.125 87 A HA 0.498 4.818 4.320 -0.000 0.000 0.219 87 A C 2.351 180.036 177.584 0.169 0.000 1.156 87 A CA 2.320 54.403 52.037 0.076 0.000 0.671 87 A CB -1.060 17.945 19.000 0.009 0.000 0.794 87 A HN 2.755 nan 8.150 nan 0.000 0.459 88 A N -0.468 122.400 122.820 0.080 0.000 1.999 88 A HA -0.257 4.063 4.320 -0.000 0.000 0.261 88 A C 0.616 178.332 177.584 0.220 0.000 1.316 88 A CA 1.289 53.391 52.037 0.108 0.000 0.752 88 A CB -2.415 16.632 19.000 0.078 0.000 1.166 88 A HN 0.827 nan 8.150 nan 0.000 0.311 89 H N -0.008 119.075 119.070 0.022 0.000 2.544 89 H HA 0.005 4.561 4.556 -0.000 0.000 0.269 89 H C 1.993 177.341 175.328 0.034 0.000 0.970 89 H CA 0.644 56.704 56.048 0.020 0.000 1.219 89 H CB 0.159 29.934 29.762 0.022 0.000 1.421 89 H HN 0.654 nan 8.280 nan 0.000 0.555 90 L N 2.279 123.602 121.223 0.167 0.000 1.997 90 L HA -0.126 4.214 4.340 -0.000 0.000 0.216 90 L C -0.945 175.991 176.870 0.110 0.000 1.074 90 L CA 1.941 56.856 54.840 0.125 0.000 0.763 90 L CB -1.005 41.105 42.059 0.085 0.000 0.890 90 L HN 0.092 nan 8.230 nan 0.000 0.434 91 P HA -0.102 nan 4.420 nan 0.000 0.214 91 P C 1.625 178.958 177.300 0.056 0.000 1.163 91 P CA 1.904 65.046 63.100 0.071 0.000 0.883 91 P CB -0.445 31.288 31.700 0.054 0.000 0.788 92 G N -0.784 108.034 108.800 0.029 0.000 2.418 92 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 92 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 92 G C 1.419 176.296 174.900 -0.040 0.000 1.158 92 G CA 0.871 45.961 45.100 -0.016 0.000 0.771 92 G HN 0.095 nan 8.290 nan 0.000 0.545 93 M N 0.251 119.842 119.600 -0.015 0.000 2.229 93 M HA 0.030 4.510 4.480 -0.000 0.000 0.264 93 M C 2.634 178.983 176.300 0.083 0.000 1.063 93 M CA 0.301 55.562 55.300 -0.064 0.000 1.114 93 M CB -1.451 31.174 32.600 0.041 0.000 1.387 93 M HN 0.399 nan 8.290 nan 0.000 0.420 94 C N 0.622 120.030 119.300 0.180 0.000 2.453 94 C HA -0.021 4.439 4.460 -0.000 0.000 0.277 94 C C 2.918 178.023 174.990 0.192 0.000 1.262 94 C CA 1.339 60.517 59.018 0.266 0.000 1.718 94 C CB -1.112 26.757 27.740 0.214 0.000 2.031 94 C HN 0.583 nan 8.230 nan 0.000 0.480 95 A N 0.186 123.062 122.820 0.093 0.000 2.019 95 A HA 0.138 4.458 4.320 -0.000 0.000 0.219 95 A C 2.398 179.986 177.584 0.007 0.000 1.164 95 A CA 1.965 54.033 52.037 0.051 0.000 0.644 95 A CB -0.935 18.077 19.000 0.019 0.000 0.805 95 A HN 0.872 nan 8.150 nan 0.000 0.449 96 A N -1.997 120.776 122.820 -0.079 0.000 2.015 96 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 96 A C 1.824 179.289 177.584 -0.199 0.000 1.163 96 A CA 1.086 52.985 52.037 -0.230 0.000 0.646 96 A CB -0.483 18.229 19.000 -0.480 0.000 0.806 96 A HN 0.771 nan 8.150 nan 0.000 0.448 97 W N -0.892 120.423 121.300 0.025 0.000 3.058 97 W HA 0.258 4.918 4.660 0.000 0.000 0.306 97 W C 0.685 177.213 176.519 0.015 0.000 1.188 97 W CA 0.524 57.882 57.345 0.022 0.000 1.651 97 W CB -0.192 29.288 29.460 0.033 0.000 1.051 97 W HN 0.214 nan 8.180 nan 0.000 0.592 98 T N -0.119 114.564 114.554 0.215 0.000 2.924 98 T HA 0.411 4.761 4.350 -0.000 0.000 0.291 98 T C 0.629 175.375 174.700 0.077 0.000 1.045 98 T CA -0.293 61.883 62.100 0.127 0.000 1.015 98 T CB 2.020 70.952 68.868 0.107 0.000 1.103 98 T HN -0.308 nan 8.240 nan 0.000 0.496 99 R N 1.623 122.154 120.500 0.052 0.000 2.280 99 R HA 0.429 4.769 4.340 -0.000 0.000 0.195 99 R C 0.370 176.687 176.300 0.028 0.000 0.935 99 R CA 0.073 56.192 56.100 0.032 0.000 1.033 99 R CB -0.507 29.806 30.300 0.021 0.000 0.964 99 R HN 0.536 nan 8.270 nan 0.000 0.489 100 L N 1.556 122.800 121.223 0.035 0.000 2.464 100 L HA 0.226 4.566 4.340 -0.000 0.000 0.264 100 L C -1.859 175.037 176.870 0.043 0.000 1.199 100 L CA -1.884 52.977 54.840 0.036 0.000 0.818 100 L CB 0.155 42.237 42.059 0.040 0.000 1.102 100 L HN -0.155 nan 8.230 nan 0.000 0.473 101 P HA 0.103 nan 4.420 nan 0.000 0.271 101 P C -1.048 176.282 177.300 0.050 0.000 1.220 101 P CA -0.078 63.046 63.100 0.041 0.000 0.768 101 P CB 0.835 32.561 31.700 0.042 0.000 0.848 102 V N 5.258 125.200 119.914 0.047 0.000 2.448 102 V HA 0.350 4.470 4.120 -0.000 0.000 0.295 102 V C 0.099 176.219 176.094 0.043 0.000 1.025 102 V CA -0.560 61.775 62.300 0.057 0.000 0.859 102 V CB 1.359 33.222 31.823 0.066 0.000 0.988 102 V HN 0.350 nan 8.190 nan 0.000 0.431 103 L N 4.208 125.456 121.223 0.043 0.000 2.317 103 L HA 0.819 5.159 4.340 -0.000 0.000 0.281 103 L C 0.619 177.509 176.870 0.033 0.000 1.024 103 L CA -0.401 54.457 54.840 0.029 0.000 0.810 103 L CB 1.760 43.830 42.059 0.019 0.000 1.240 103 L HN 0.743 nan 8.230 nan 0.000 0.427 104 G N 1.975 110.791 108.800 0.026 0.000 2.415 104 G HA2 0.597 4.557 3.960 -0.000 0.000 0.327 104 G HA3 0.597 4.557 3.960 -0.000 0.000 0.327 104 G C -1.066 173.848 174.900 0.023 0.000 1.182 104 G CA -0.355 44.763 45.100 0.030 0.000 0.924 104 G HN 0.290 nan 8.290 nan 0.000 0.470 105 V N 3.722 123.653 119.914 0.028 0.000 2.350 105 V HA 0.333 4.453 4.120 -0.000 0.000 0.285 105 V C -2.257 173.853 176.094 0.027 0.000 1.014 105 V CA -1.678 60.636 62.300 0.023 0.000 0.831 105 V CB 2.082 33.920 31.823 0.025 0.000 1.000 105 V HN 0.575 nan 8.190 nan 0.000 0.433 106 P HA 0.218 nan 4.420 nan 0.000 0.282 106 P C -0.442 176.871 177.300 0.021 0.000 1.274 106 P CA -0.060 63.053 63.100 0.023 0.000 0.770 106 P CB 0.887 32.597 31.700 0.017 0.000 0.867 107 V N 4.007 123.937 119.914 0.027 0.000 2.461 107 V HA 0.105 4.225 4.120 -0.000 0.000 0.275 107 V C 0.868 176.974 176.094 0.021 0.000 1.047 107 V CA -0.423 61.893 62.300 0.027 0.000 0.955 107 V CB 0.670 32.515 31.823 0.036 0.000 0.988 107 V HN 0.551 nan 8.190 nan 0.000 0.471 108 E N 3.018 123.228 120.200 0.016 0.000 2.384 108 E HA 0.246 4.596 4.350 -0.000 0.000 0.266 108 E C -0.400 176.208 176.600 0.014 0.000 1.012 108 E CA 0.083 56.490 56.400 0.012 0.000 0.901 108 E CB 0.684 30.387 29.700 0.006 0.000 0.967 108 E HN 0.696 nan 8.360 nan 0.000 0.435 109 S N 2.832 118.539 115.700 0.012 0.000 2.570 109 S HA 0.261 4.731 4.470 -0.000 0.000 0.286 109 S C 0.647 175.253 174.600 0.010 0.000 1.099 109 S CA -0.760 57.447 58.200 0.012 0.000 0.913 109 S CB 1.767 64.975 63.200 0.013 0.000 1.085 109 S HN 0.704 nan 8.310 nan 0.000 0.480 110 R N 1.221 121.727 120.500 0.010 0.000 2.222 110 R HA -0.296 4.043 4.340 -0.000 0.000 0.235 110 R C 2.059 178.363 176.300 0.007 0.000 1.112 110 R CA 2.560 58.665 56.100 0.008 0.000 0.897 110 R CB -0.967 29.338 30.300 0.008 0.000 0.882 110 R HN 0.757 nan 8.270 nan 0.000 0.429 111 A N 0.582 123.406 122.820 0.006 0.000 1.829 111 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 111 A C 2.073 179.660 177.584 0.006 0.000 1.207 111 A CA 1.598 53.639 52.037 0.006 0.000 0.622 111 A CB -0.665 18.338 19.000 0.006 0.000 0.846 111 A HN 0.418 nan 8.150 nan 0.000 0.447 112 L N -0.851 120.376 121.223 0.007 0.000 2.629 112 L HA 0.065 4.405 4.340 -0.000 0.000 0.230 112 L C 0.042 176.916 176.870 0.007 0.000 1.151 112 L CA -0.103 54.741 54.840 0.007 0.000 0.924 112 L CB -0.105 41.960 42.059 0.009 0.000 1.137 112 L HN 0.289 nan 8.230 nan 0.000 0.457 113 K N 0.433 120.837 120.400 0.007 0.000 3.020 113 K HA -0.257 4.063 4.320 -0.000 0.000 0.266 113 K C 1.111 177.715 176.600 0.007 0.000 1.067 113 K CA 0.832 57.122 56.287 0.006 0.000 0.780 113 K CB -2.265 30.237 32.500 0.003 0.000 1.220 113 K HN 0.688 nan 8.250 nan 0.000 0.483 114 G N -0.490 108.316 108.800 0.010 0.000 2.176 114 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.253 114 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.253 114 G C 0.702 175.609 174.900 0.012 0.000 0.979 114 G CA 0.729 45.836 45.100 0.012 0.000 0.641 114 G HN 0.336 nan 8.290 nan 0.000 0.530 115 M N 1.827 121.434 119.600 0.010 0.000 2.200 115 M HA 0.097 4.577 4.480 -0.000 0.000 0.265 115 M C 2.128 178.437 176.300 0.014 0.000 1.066 115 M CA 2.617 57.922 55.300 0.010 0.000 1.127 115 M CB -0.386 32.218 32.600 0.008 0.000 1.379 115 M HN 0.353 nan 8.290 nan 0.000 0.420 116 D N -1.115 119.295 120.400 0.017 0.000 2.097 116 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 116 D C 1.688 178.007 176.300 0.031 0.000 0.984 116 D CA 1.839 55.853 54.000 0.023 0.000 0.826 116 D CB -1.084 39.731 40.800 0.024 0.000 0.973 116 D HN 0.364 nan 8.370 nan 0.000 0.460 117 S N 0.352 116.070 115.700 0.029 0.000 2.356 117 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 117 S C 1.817 176.435 174.600 0.030 0.000 1.032 117 S CA 0.853 59.074 58.200 0.035 0.000 1.005 117 S CB -0.517 62.701 63.200 0.030 0.000 0.867 117 S HN 0.268 nan 8.310 nan 0.000 0.449 118 L N 2.147 123.383 121.223 0.021 0.000 1.989 118 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 118 L C 1.999 178.878 176.870 0.014 0.000 1.071 118 L CA 1.734 56.583 54.840 0.015 0.000 0.749 118 L CB -0.787 41.278 42.059 0.010 0.000 0.890 118 L HN 0.286 nan 8.230 nan 0.000 0.431 119 L N -1.042 120.189 121.223 0.014 0.000 2.083 119 L HA -0.167 4.172 4.340 -0.000 0.000 0.209 119 L C 2.375 179.250 176.870 0.009 0.000 1.083 119 L CA 1.340 56.185 54.840 0.009 0.000 0.752 119 L CB -0.737 41.328 42.059 0.009 0.000 0.899 119 L HN 0.253 nan 8.230 nan 0.000 0.433 120 S N -0.272 115.440 115.700 0.021 0.000 2.474 120 S HA -0.006 4.464 4.470 -0.000 0.000 0.235 120 S C 1.837 176.444 174.600 0.012 0.000 0.997 120 S CA 0.948 59.161 58.200 0.022 0.000 0.949 120 S CB -0.042 63.202 63.200 0.072 0.000 0.766 120 S HN 0.320 nan 8.310 nan 0.000 0.517 121 I N -0.494 120.086 120.570 0.017 0.000 2.685 121 I HA 0.056 4.226 4.170 -0.000 0.000 0.251 121 I C 2.185 178.303 176.117 0.003 0.000 1.102 121 I CA 0.392 61.701 61.300 0.014 0.000 1.442 121 I CB -0.218 37.796 38.000 0.023 0.000 1.194 121 I HN 0.118 nan 8.210 nan 0.000 0.448 122 V N 0.814 120.730 119.914 0.003 0.000 2.548 122 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 122 V C 1.732 177.822 176.094 -0.007 0.000 1.055 122 V CA 1.470 63.769 62.300 -0.001 0.000 1.065 122 V CB -0.324 31.499 31.823 0.001 0.000 0.681 122 V HN 0.398 nan 8.190 nan 0.000 0.462 123 Q N 0.158 119.952 119.800 -0.010 0.000 2.265 123 Q HA 0.167 4.507 4.340 -0.000 0.000 0.217 123 Q C 0.332 176.317 176.000 -0.025 0.000 0.916 123 Q CA 0.016 55.810 55.803 -0.016 0.000 0.948 123 Q CB -0.196 28.533 28.738 -0.015 0.000 1.020 123 Q HN 0.471 nan 8.270 nan 0.000 0.462 124 M N 2.374 121.958 119.600 -0.026 0.000 2.249 124 M HA 0.093 4.573 4.480 -0.000 0.000 0.340 124 M C -1.664 174.616 176.300 -0.034 0.000 1.166 124 M CA -1.349 53.929 55.300 -0.037 0.000 1.115 124 M CB -0.465 32.115 32.600 -0.033 0.000 1.606 124 M HN 0.003 nan 8.290 nan 0.000 0.448 125 P HA 0.166 nan 4.420 nan 0.000 0.272 125 P C -0.038 177.242 177.300 -0.032 0.000 1.230 125 P CA -0.390 62.687 63.100 -0.037 0.000 0.788 125 P CB 0.230 31.902 31.700 -0.046 0.000 0.949 126 G N -0.417 108.368 108.800 -0.026 0.000 2.272 126 G HA2 0.332 4.292 3.960 -0.000 0.000 0.247 126 G HA3 0.332 4.292 3.960 -0.000 0.000 0.247 126 G C 0.957 175.841 174.900 -0.026 0.000 1.272 126 G CA 0.334 45.420 45.100 -0.022 0.000 0.921 126 G HN 0.901 nan 8.290 nan 0.000 0.495 127 G N 0.207 108.993 108.800 -0.023 0.000 2.316 127 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.203 127 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.203 127 G C 0.133 175.016 174.900 -0.029 0.000 0.999 127 G CA 0.152 45.236 45.100 -0.025 0.000 0.649 127 G HN 1.543 nan 8.290 nan 0.000 0.489 128 V N 3.389 123.283 119.914 -0.034 0.000 2.383 128 V HA 0.444 4.564 4.120 -0.000 0.000 0.264 128 V C -2.047 174.031 176.094 -0.027 0.000 1.001 128 V CA -1.092 61.186 62.300 -0.037 0.000 0.828 128 V CB 1.513 33.298 31.823 -0.062 0.000 1.069 128 V HN 0.315 nan 8.190 nan 0.000 0.451 129 P HA 0.450 nan 4.420 nan 0.000 0.277 129 P C -0.872 176.429 177.300 0.001 0.000 1.240 129 P CA -0.273 62.823 63.100 -0.007 0.000 0.798 129 P CB 2.528 34.227 31.700 -0.002 0.000 0.979 130 V N 1.853 121.769 119.914 0.003 0.000 2.532 130 V HA 0.368 4.488 4.120 -0.000 0.000 0.294 130 V C 0.648 176.748 176.094 0.010 0.000 1.036 130 V CA -0.656 61.651 62.300 0.011 0.000 0.876 130 V CB 1.721 33.551 31.823 0.011 0.000 1.012 130 V HN 0.797 nan 8.190 nan 0.000 0.432 131 G N 3.059 111.866 108.800 0.012 0.000 2.389 131 G HA2 0.404 4.364 3.960 -0.000 0.000 0.287 131 G HA3 0.404 4.364 3.960 -0.000 0.000 0.287 131 G C 0.169 175.074 174.900 0.009 0.000 1.126 131 G CA 0.096 45.201 45.100 0.009 0.000 1.073 131 G HN 0.583 nan 8.290 nan 0.000 0.429 132 T N 3.910 118.467 114.554 0.006 0.000 2.845 132 T HA 0.472 4.822 4.350 -0.000 0.000 0.288 132 T C 0.331 175.033 174.700 0.002 0.000 0.980 132 T CA -0.525 61.578 62.100 0.006 0.000 1.071 132 T CB 1.513 70.385 68.868 0.006 0.000 0.941 132 T HN 0.100 nan 8.240 nan 0.000 0.487 133 L N 1.429 122.653 121.223 0.002 0.000 2.347 133 L HA 0.731 5.071 4.340 -0.000 0.000 0.268 133 L C 0.962 177.829 176.870 -0.003 0.000 1.019 133 L CA -1.115 53.722 54.840 -0.004 0.000 0.806 133 L CB 0.620 42.674 42.059 -0.009 0.000 1.339 133 L HN 0.767 nan 8.230 nan 0.000 0.463 134 A N 0.444 123.260 122.820 -0.008 0.000 2.492 134 A HA 0.256 4.576 4.320 -0.000 0.000 0.236 134 A C 0.241 177.820 177.584 -0.009 0.000 1.078 134 A CA -0.143 51.889 52.037 -0.009 0.000 0.773 134 A CB -0.286 18.705 19.000 -0.014 0.000 1.023 134 A HN 0.544 nan 8.150 nan 0.000 0.504 135 I N 1.570 122.136 120.570 -0.007 0.000 2.618 135 I HA 0.407 4.577 4.170 -0.000 0.000 0.284 135 I C 1.225 177.333 176.117 -0.014 0.000 1.146 135 I CA 1.616 62.913 61.300 -0.005 0.000 1.425 135 I CB -0.263 37.735 38.000 -0.003 0.000 1.383 135 I HN 1.164 nan 8.210 nan 0.000 0.562 136 G N 4.122 112.915 108.800 -0.010 0.000 2.587 136 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.212 136 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.212 136 G C 0.627 175.501 174.900 -0.043 0.000 1.327 136 G CA -0.044 45.043 45.100 -0.022 0.000 0.898 136 G HN 0.874 nan 8.290 nan 0.000 0.551 137 A N -0.843 121.922 122.820 -0.093 0.000 1.927 137 A HA 0.017 4.337 4.320 -0.000 0.000 0.220 137 A C 2.796 180.244 177.584 -0.227 0.000 1.185 137 A CA 3.460 55.355 52.037 -0.237 0.000 0.639 137 A CB -0.931 17.736 19.000 -0.555 0.000 0.820 137 A HN 1.642 nan 8.150 nan 0.000 0.451 138 S N -0.657 114.947 115.700 -0.160 0.000 2.383 138 S HA -0.030 4.440 4.470 -0.000 0.000 0.227 138 S C 2.032 176.596 174.600 -0.060 0.000 1.026 138 S CA 1.019 59.158 58.200 -0.102 0.000 0.981 138 S CB -0.576 62.583 63.200 -0.068 0.000 0.818 138 S HN 0.797 nan 8.310 nan 0.000 0.472 139 G N 1.297 110.069 108.800 -0.047 0.000 2.408 139 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.217 139 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.217 139 G C 1.546 176.433 174.900 -0.023 0.000 1.150 139 G CA 0.802 45.886 45.100 -0.027 0.000 0.776 139 G HN 0.560 nan 8.290 nan 0.000 0.542 140 A N 0.821 123.631 122.820 -0.017 0.000 1.877 140 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 140 A C 2.202 179.779 177.584 -0.012 0.000 1.186 140 A CA 2.140 54.180 52.037 0.004 0.000 0.620 140 A CB -0.447 18.578 19.000 0.042 0.000 0.822 140 A HN 0.397 nan 8.150 nan 0.000 0.443 141 K N -0.496 119.893 120.400 -0.020 0.000 2.057 141 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 141 K C 1.601 178.148 176.600 -0.087 0.000 1.049 141 K CA 1.701 57.965 56.287 -0.039 0.000 0.931 141 K CB -0.196 32.287 32.500 -0.028 0.000 0.714 141 K HN 0.398 nan 8.250 nan 0.000 0.440 142 N N 0.505 119.164 118.700 -0.067 0.000 2.309 142 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 142 N C 1.464 176.928 175.510 -0.076 0.000 1.018 142 N CA 1.088 54.092 53.050 -0.076 0.000 0.876 142 N CB -0.208 38.253 38.487 -0.043 0.000 0.972 142 N HN 0.311 nan 8.380 nan 0.000 0.434 143 A N 0.810 123.596 122.820 -0.056 0.000 1.898 143 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 143 A C 2.328 179.869 177.584 -0.071 0.000 1.181 143 A CA 1.734 53.745 52.037 -0.044 0.000 0.620 143 A CB -0.726 18.262 19.000 -0.019 0.000 0.819 143 A HN 0.285 nan 8.150 nan 0.000 0.442 144 A N -0.319 122.441 122.820 -0.099 0.000 1.898 144 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 144 A C 2.152 179.623 177.584 -0.187 0.000 1.181 144 A CA 1.439 53.390 52.037 -0.144 0.000 0.620 144 A CB -0.566 18.332 19.000 -0.169 0.000 0.819 144 A HN 0.457 nan 8.150 nan 0.000 0.442 145 L N -1.065 120.022 121.223 -0.227 0.000 2.141 145 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 145 L C 2.490 179.257 176.870 -0.172 0.000 1.094 145 L CA 0.804 55.475 54.840 -0.282 0.000 0.763 145 L CB -0.370 41.481 42.059 -0.347 0.000 0.908 145 L HN 0.447 nan 8.230 nan 0.000 0.437 146 L N 0.013 121.167 121.223 -0.115 0.000 2.072 146 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 146 L C 2.593 179.427 176.870 -0.059 0.000 1.079 146 L CA 1.940 56.738 54.840 -0.069 0.000 0.752 146 L CB -0.769 41.264 42.059 -0.043 0.000 0.906 146 L HN 0.122 nan 8.230 nan 0.000 0.436 147 A N -0.453 122.328 122.820 -0.066 0.000 1.933 147 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 147 A C 2.445 179.986 177.584 -0.073 0.000 1.175 147 A CA 1.720 53.727 52.037 -0.050 0.000 0.628 147 A CB -1.082 17.889 19.000 -0.049 0.000 0.814 147 A HN 0.551 nan 8.150 nan 0.000 0.444 148 A N 0.380 123.132 122.820 -0.112 0.000 1.902 148 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 148 A C 2.505 180.024 177.584 -0.109 0.000 1.181 148 A CA 2.298 54.258 52.037 -0.128 0.000 0.623 148 A CB -0.992 17.904 19.000 -0.173 0.000 0.818 148 A HN 1.034 nan 8.150 nan 0.000 0.443 149 S N -0.173 115.474 115.700 -0.089 0.000 2.419 149 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 149 S C 1.822 176.400 174.600 -0.035 0.000 1.016 149 S CA 1.341 59.507 58.200 -0.057 0.000 0.974 149 S CB -0.656 62.520 63.200 -0.040 0.000 0.786 149 S HN 0.483 nan 8.310 nan 0.000 0.492 150 I N 1.102 121.657 120.570 -0.026 0.000 2.233 150 I HA -0.063 4.107 4.170 -0.000 0.000 0.243 150 I C 2.347 178.459 176.117 -0.009 0.000 1.093 150 I CA 0.999 62.317 61.300 0.030 0.000 1.380 150 I CB -0.309 37.723 38.000 0.054 0.000 1.067 150 I HN 0.267 nan 8.210 nan 0.000 0.413 151 L N 0.574 121.710 121.223 -0.145 0.000 2.141 151 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 151 L C 2.784 179.333 176.870 -0.535 0.000 1.094 151 L CA 1.064 55.635 54.840 -0.448 0.000 0.763 151 L CB -0.720 41.168 42.059 -0.285 0.000 0.908 151 L HN 0.225 nan 8.230 nan 0.000 0.437 152 A N 0.239 122.910 122.820 -0.247 0.000 2.019 152 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 152 A C 2.233 179.749 177.584 -0.113 0.000 1.164 152 A CA 1.193 53.133 52.037 -0.163 0.000 0.644 152 A CB -0.651 18.299 19.000 -0.082 0.000 0.805 152 A HN 0.397 nan 8.150 nan 0.000 0.449 153 L N -1.587 119.606 121.223 -0.050 0.000 2.187 153 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 153 L C 1.472 178.471 176.870 0.216 0.000 1.100 153 L CA 1.255 56.166 54.840 0.119 0.000 0.765 153 L CB -0.439 41.764 42.059 0.241 0.000 0.904 153 L HN 0.833 nan 8.230 nan 0.000 0.437 154 Y N -3.584 116.718 120.300 0.003 0.000 2.721 154 Y HA 0.448 4.998 4.550 -0.000 0.000 0.251 154 Y C 0.032 175.936 175.900 0.006 0.000 1.136 154 Y CA -1.385 56.718 58.100 0.005 0.000 1.142 154 Y CB -0.581 37.882 38.460 0.004 0.000 1.212 154 Y HN -0.052 nan 8.280 nan 0.000 0.565 155 N N 1.958 120.584 118.700 -0.122 0.000 2.653 155 N HA 0.296 5.036 4.740 -0.000 0.000 0.261 155 N C -2.683 172.792 175.510 -0.059 0.000 1.216 155 N CA -1.833 51.155 53.050 -0.103 0.000 0.784 155 N CB 1.976 40.349 38.487 -0.191 0.000 1.327 155 N HN -0.064 nan 8.380 nan 0.000 0.539 156 P HA -0.099 nan 4.420 nan 0.000 0.216 156 P C 1.105 178.400 177.300 -0.008 0.000 1.153 156 P CA 1.500 64.597 63.100 -0.005 0.000 0.858 156 P CB 0.396 32.101 31.700 0.008 0.000 0.789 157 A N -0.659 122.155 122.820 -0.010 0.000 1.877 157 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 157 A C 2.147 179.725 177.584 -0.010 0.000 1.186 157 A CA 1.662 53.696 52.037 -0.005 0.000 0.620 157 A CB -1.677 17.321 19.000 -0.003 0.000 0.822 157 A HN 0.177 nan 8.150 nan 0.000 0.443 158 L N -0.226 120.979 121.223 -0.030 0.000 2.056 158 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 158 L C 2.630 179.480 176.870 -0.032 0.000 1.078 158 L CA 2.167 56.983 54.840 -0.040 0.000 0.749 158 L CB -0.898 41.113 42.059 -0.080 0.000 0.901 158 L HN 0.343 nan 8.230 nan 0.000 0.433 159 A N -0.321 122.478 122.820 -0.036 0.000 1.908 159 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 159 A C 2.459 180.046 177.584 0.005 0.000 1.181 159 A CA 2.027 54.052 52.037 -0.020 0.000 0.627 159 A CB -1.189 17.801 19.000 -0.016 0.000 0.818 159 A HN 0.600 nan 8.150 nan 0.000 0.445 160 A N -0.364 122.462 122.820 0.009 0.000 1.898 160 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 160 A C 2.234 179.841 177.584 0.037 0.000 1.181 160 A CA 1.350 53.400 52.037 0.022 0.000 0.620 160 A CB -0.442 18.569 19.000 0.018 0.000 0.819 160 A HN 0.541 nan 8.150 nan 0.000 0.442 161 R N -1.138 119.384 120.500 0.036 0.000 2.115 161 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 161 R C 2.022 178.381 176.300 0.099 0.000 1.111 161 R CA 1.291 57.428 56.100 0.062 0.000 0.976 161 R CB -0.502 29.826 30.300 0.047 0.000 0.870 161 R HN 0.491 nan 8.270 nan 0.000 0.445 162 L N 1.467 122.728 121.223 0.063 0.000 2.072 162 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 162 L C 2.243 179.194 176.870 0.135 0.000 1.079 162 L CA 1.899 56.785 54.840 0.077 0.000 0.752 162 L CB -0.473 41.587 42.059 0.002 0.000 0.906 162 L HN 0.011 nan 8.230 nan 0.000 0.436 163 E N -0.797 119.455 120.200 0.088 0.000 2.077 163 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 163 E C 1.952 178.610 176.600 0.097 0.000 0.989 163 E CA 2.170 58.620 56.400 0.082 0.000 0.800 163 E CB -0.543 29.187 29.700 0.050 0.000 0.746 163 E HN 0.497 nan 8.360 nan 0.000 0.452 164 T N -0.395 114.217 114.554 0.097 0.000 2.746 164 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 164 T C 1.201 175.961 174.700 0.100 0.000 1.039 164 T CA 1.337 63.484 62.100 0.078 0.000 1.142 164 T CB -0.641 68.267 68.868 0.067 0.000 0.866 164 T HN 0.441 nan 8.240 nan 0.000 0.444 165 W N 2.255 123.551 121.300 -0.006 0.000 2.355 165 W HA -0.137 4.523 4.660 -0.000 0.000 0.309 165 W C 2.368 178.882 176.519 -0.007 0.000 1.206 165 W CA 0.908 58.249 57.345 -0.007 0.000 1.284 165 W CB 0.020 29.474 29.460 -0.009 0.000 1.145 165 W HN -0.059 nan 8.180 nan 0.000 0.502 166 R N 0.242 120.989 120.500 0.412 0.000 2.081 166 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 166 R C 2.204 178.533 176.300 0.049 0.000 1.131 166 R CA 1.631 57.899 56.100 0.281 0.000 0.960 166 R CB -1.706 28.726 30.300 0.221 0.000 0.856 166 R HN 0.348 nan 8.270 nan 0.000 0.436 167 A N 1.042 123.878 122.820 0.026 0.000 1.933 167 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 167 A C 2.177 179.711 177.584 -0.083 0.000 1.175 167 A CA 1.056 53.082 52.037 -0.019 0.000 0.628 167 A CB -0.455 18.543 19.000 -0.003 0.000 0.814 167 A HN 0.217 nan 8.150 nan 0.000 0.444 168 L N -0.098 121.037 121.223 -0.146 0.000 2.093 168 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 168 L C 2.492 179.193 176.870 -0.281 0.000 1.085 168 L CA 2.541 57.253 54.840 -0.214 0.000 0.755 168 L CB -0.731 41.161 42.059 -0.278 0.000 0.904 168 L HN 0.633 nan 8.230 nan 0.000 0.435 169 Q N -1.189 118.376 119.800 -0.392 0.000 2.020 169 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 169 Q C 1.887 177.782 176.000 -0.175 0.000 0.982 169 Q CA 2.655 58.235 55.803 -0.371 0.000 0.838 169 Q CB -0.231 28.271 28.738 -0.392 0.000 0.899 169 Q HN 0.522 nan 8.270 nan 0.000 0.423 170 T N 0.706 115.195 114.554 -0.109 0.000 2.708 170 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 170 T C 1.789 176.452 174.700 -0.062 0.000 1.037 170 T CA 1.399 63.463 62.100 -0.059 0.000 1.146 170 T CB -0.420 68.430 68.868 -0.029 0.000 0.865 170 T HN 0.497 nan 8.240 nan 0.000 0.435 171 A N 1.012 123.788 122.820 -0.073 0.000 2.014 171 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 171 A C 2.462 180.005 177.584 -0.069 0.000 1.163 171 A CA 1.397 53.397 52.037 -0.062 0.000 0.652 171 A CB -0.464 18.500 19.000 -0.060 0.000 0.808 171 A HN 0.428 nan 8.150 nan 0.000 0.449 172 S N -0.491 115.153 115.700 -0.094 0.000 2.527 172 S HA 0.094 4.564 4.470 -0.000 0.000 0.222 172 S C 0.569 175.125 174.600 -0.073 0.000 0.985 172 S CA -0.025 58.121 58.200 -0.091 0.000 0.921 172 S CB -0.182 62.943 63.200 -0.126 0.000 0.772 172 S HN 0.251 nan 8.310 nan 0.000 0.529 173 V N 4.457 124.332 119.914 -0.066 0.000 2.485 173 V HA 0.115 4.235 4.120 -0.000 0.000 0.287 173 V C -1.940 174.132 176.094 -0.038 0.000 1.022 173 V CA -1.493 60.778 62.300 -0.049 0.000 1.067 173 V CB -0.238 31.561 31.823 -0.040 0.000 0.967 173 V HN 0.200 nan 8.190 nan 0.000 0.479 174 P HA 0.143 nan 4.420 nan 0.000 0.269 174 P C 0.659 177.946 177.300 -0.022 0.000 1.217 174 P CA -0.186 62.898 63.100 -0.026 0.000 0.783 174 P CB 0.489 32.175 31.700 -0.023 0.000 0.898 175 N N -0.829 117.860 118.700 -0.019 0.000 2.415 175 N HA 0.015 4.755 4.740 -0.000 0.000 0.176 175 N C 0.238 175.741 175.510 -0.013 0.000 1.042 175 N CA 0.759 53.799 53.050 -0.015 0.000 0.902 175 N CB 0.293 38.771 38.487 -0.014 0.000 0.986 175 N HN 0.271 nan 8.380 nan 0.000 0.447 176 S N 0.478 116.170 115.700 -0.013 0.000 2.541 176 S HA 0.476 4.946 4.470 -0.000 0.000 0.271 176 S C -2.657 171.936 174.600 -0.012 0.000 1.133 176 S CA -1.090 57.103 58.200 -0.011 0.000 0.876 176 S CB 1.676 64.870 63.200 -0.010 0.000 1.105 176 S HN -0.061 nan 8.310 nan 0.000 0.470 177 P HA 0.384 nan 4.420 nan 0.000 0.274 177 P C -0.537 176.757 177.300 -0.009 0.000 1.231 177 P CA -0.527 62.567 63.100 -0.010 0.000 0.790 177 P CB 0.381 32.075 31.700 -0.009 0.000 0.951 178 I N 0.000 120.564 120.570 -0.010 0.000 2.984 178 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 178 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 178 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 178 I HN 0.000 nan 8.210 nan 0.000 0.494