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 3lby_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIKRPIELSH DFLSQVLDKN SIAIDATMGN GNDTVFLSHL AKKVYAFDVQ DATA SEQUENCE EXXXXXXXXX XXQLNIKNVQ LILDGHQTIN KYVTEPIRAA IFNLGYLPSX DATA SEQUENCE XXXXXXXXXX TLTAIKKILE RLEIGGRLAI MVYXXXXXXX XXXXAVLNFV DATA SEQUENCE KELDQQHFTV MLYQPLNQIN TPPFLVMIEK L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 I N 3.736 124.333 120.570 0.044 0.000 2.775 2 I HA -0.091 4.079 4.170 0.001 0.000 0.290 2 I C 0.259 176.429 176.117 0.089 0.000 1.203 2 I CA 0.815 62.158 61.300 0.072 0.000 1.433 2 I CB 0.377 38.418 38.000 0.069 0.000 1.354 2 I HN 0.203 nan 8.210 nan 0.000 0.579 3 K N 6.795 127.273 120.400 0.130 0.000 2.368 3 K HA 0.227 4.547 4.320 0.001 0.000 0.282 3 K C -0.076 176.651 176.600 0.211 0.000 1.035 3 K CA -0.415 55.948 56.287 0.126 0.000 0.973 3 K CB 0.607 33.147 32.500 0.066 0.000 0.957 3 K HN 0.461 nan 8.250 nan 0.000 0.474 4 R N 3.167 123.740 120.500 0.121 0.000 2.694 4 R HA -0.005 4.336 4.340 0.001 0.000 0.268 4 R C -1.649 174.766 176.300 0.192 0.000 1.061 4 R CA -1.488 54.681 56.100 0.114 0.000 1.133 4 R CB 0.035 30.356 30.300 0.034 0.000 1.020 4 R HN 0.416 nan 8.270 nan 0.000 0.475 5 P HA -0.232 nan 4.420 nan 0.000 0.216 5 P C 1.131 178.476 177.300 0.076 0.000 1.157 5 P CA 1.104 64.346 63.100 0.236 0.000 0.880 5 P CB 0.063 31.829 31.700 0.109 0.000 0.791 6 I N -0.114 120.456 120.570 0.001 0.000 2.286 6 I HA -0.214 3.957 4.170 0.001 0.000 0.248 6 I C 1.895 177.927 176.117 -0.142 0.000 1.115 6 I CA 1.578 62.842 61.300 -0.061 0.000 1.392 6 I CB -0.886 37.069 38.000 -0.075 0.000 1.065 6 I HN -0.049 nan 8.210 nan 0.000 0.418 7 E N -0.432 119.706 120.200 -0.104 0.000 2.072 7 E HA -0.233 4.117 4.350 0.001 0.000 0.191 7 E C 2.050 178.634 176.600 -0.027 0.000 0.985 7 E CA 1.220 57.553 56.400 -0.111 0.000 0.801 7 E CB -0.335 29.335 29.700 -0.049 0.000 0.750 7 E HN 0.342 nan 8.360 nan 0.000 0.452 8 L N 1.231 122.447 121.223 -0.011 0.000 2.141 8 L HA -0.143 4.198 4.340 0.001 0.000 0.209 8 L C 2.313 179.215 176.870 0.054 0.000 1.094 8 L CA 1.893 56.706 54.840 -0.044 0.000 0.763 8 L CB -0.624 41.267 42.059 -0.280 0.000 0.908 8 L HN 0.091 nan 8.230 nan 0.000 0.437 9 S N -1.797 113.951 115.700 0.079 0.000 2.368 9 S HA -0.257 4.213 4.470 0.001 0.000 0.225 9 S C 1.998 176.775 174.600 0.296 0.000 1.030 9 S CA 1.346 59.656 58.200 0.183 0.000 0.999 9 S CB -0.766 62.536 63.200 0.169 0.000 0.844 9 S HN 0.580 nan 8.310 nan 0.000 0.459 10 H N 1.980 121.039 119.070 -0.017 0.000 2.326 10 H HA 0.109 4.666 4.556 0.001 0.000 0.301 10 H C 1.952 177.385 175.328 0.175 0.000 1.081 10 H CA 1.567 57.559 56.048 -0.094 0.000 1.334 10 H CB -0.742 28.728 29.762 -0.487 0.000 1.385 10 H HN 0.415 nan 8.280 nan 0.000 0.504 11 D N -0.091 120.461 120.400 0.253 0.000 2.123 11 D HA -0.172 4.469 4.640 0.001 0.000 0.196 11 D C 2.059 178.492 176.300 0.221 0.000 0.992 11 D CA 0.803 54.927 54.000 0.207 0.000 0.833 11 D CB -0.629 40.248 40.800 0.128 0.000 0.954 11 D HN 0.242 nan 8.370 nan 0.000 0.455 12 F N 1.142 121.136 119.950 0.074 0.000 2.134 12 F HA -0.107 4.420 4.527 0.001 0.000 0.299 12 F C 2.098 177.948 175.800 0.083 0.000 1.097 12 F CA 1.156 59.189 58.000 0.055 0.000 1.264 12 F CB -0.226 38.797 39.000 0.038 0.000 1.001 12 F HN -0.095 nan 8.300 nan 0.000 0.479 13 L N -1.138 120.168 121.223 0.138 0.000 2.131 13 L HA -0.127 4.214 4.340 0.001 0.000 0.206 13 L C 2.684 179.569 176.870 0.025 0.000 1.087 13 L CA 1.276 56.140 54.840 0.040 0.000 0.767 13 L CB -1.047 41.127 42.059 0.190 0.000 0.917 13 L HN 0.202 nan 8.230 nan 0.000 0.441 14 S N -0.107 115.673 115.700 0.134 0.000 2.399 14 S HA -0.243 4.228 4.470 0.001 0.000 0.231 14 S C 1.894 176.499 174.600 0.009 0.000 1.022 14 S CA 1.331 59.578 58.200 0.079 0.000 0.983 14 S CB -0.107 63.219 63.200 0.209 0.000 0.803 14 S HN 0.440 nan 8.310 nan 0.000 0.480 15 Q N 0.086 119.885 119.800 -0.002 0.000 2.291 15 Q HA -0.048 4.293 4.340 0.001 0.000 0.206 15 Q C 1.935 177.894 176.000 -0.068 0.000 0.976 15 Q CA 1.605 57.389 55.803 -0.032 0.000 0.875 15 Q CB -0.087 28.629 28.738 -0.036 0.000 0.927 15 Q HN 0.752 nan 8.270 nan 0.000 0.450 16 V N -3.901 115.953 119.914 -0.100 0.000 3.556 16 V HA 0.269 4.389 4.120 0.001 0.000 0.287 16 V C 0.526 176.577 176.094 -0.072 0.000 1.422 16 V CA -0.205 62.036 62.300 -0.098 0.000 1.038 16 V CB 0.003 31.741 31.823 -0.143 0.000 0.850 16 V HN 0.030 nan 8.190 nan 0.000 0.437 17 L N 2.956 124.137 121.223 -0.070 0.000 2.395 17 L HA 0.634 4.975 4.340 0.001 0.000 0.269 17 L C -0.213 176.618 176.870 -0.064 0.000 1.133 17 L CA 0.071 54.869 54.840 -0.069 0.000 0.812 17 L CB 1.229 43.229 42.059 -0.099 0.000 1.125 17 L HN 0.612 nan 8.230 nan 0.000 0.452 18 D N 0.253 120.619 120.400 -0.056 0.000 2.643 18 D HA 0.190 4.831 4.640 0.001 0.000 0.283 18 D C -0.454 175.817 176.300 -0.048 0.000 1.242 18 D CA -0.767 53.203 54.000 -0.050 0.000 0.863 18 D CB 0.786 41.565 40.800 -0.036 0.000 1.382 18 D HN -0.009 nan 8.370 nan 0.000 0.444 19 K N -0.905 119.469 120.400 -0.043 0.000 2.632 19 K HA 0.120 4.441 4.320 0.001 0.000 0.196 19 K C 0.803 177.386 176.600 -0.028 0.000 1.023 19 K CA 0.663 56.926 56.287 -0.040 0.000 1.098 19 K CB -1.462 31.015 32.500 -0.038 0.000 0.862 19 K HN 0.599 nan 8.250 nan 0.000 0.504 20 N N -0.140 118.547 118.700 -0.022 0.000 2.197 20 N HA 0.022 4.763 4.740 0.001 0.000 0.201 20 N C 0.339 175.848 175.510 -0.002 0.000 1.148 20 N CA -0.214 52.830 53.050 -0.010 0.000 0.883 20 N CB 0.454 38.936 38.487 -0.008 0.000 1.012 20 N HN -0.009 nan 8.380 nan 0.000 0.507 21 S N 0.350 116.045 115.700 -0.009 0.000 2.562 21 S HA 0.656 5.126 4.470 0.001 0.000 0.275 21 S C -0.466 174.147 174.600 0.021 0.000 1.281 21 S CA -0.254 57.948 58.200 0.004 0.000 1.045 21 S CB 1.225 64.418 63.200 -0.012 0.000 0.962 21 S HN 0.379 nan 8.310 nan 0.000 0.503 22 I N 2.248 122.852 120.570 0.058 0.000 2.353 22 I HA 0.557 4.728 4.170 0.001 0.000 0.293 22 I C 0.332 176.517 176.117 0.113 0.000 0.992 22 I CA 0.054 61.420 61.300 0.111 0.000 1.268 22 I CB 1.089 39.204 38.000 0.191 0.000 1.387 22 I HN 0.745 nan 8.210 nan 0.000 0.478 23 A N 7.084 129.975 122.820 0.118 0.000 2.380 23 A HA 0.885 5.206 4.320 0.001 0.000 0.315 23 A C -0.739 176.959 177.584 0.190 0.000 1.101 23 A CA -0.569 51.537 52.037 0.115 0.000 0.771 23 A CB 1.052 20.079 19.000 0.046 0.000 1.287 23 A HN 0.586 nan 8.150 nan 0.000 0.436 24 I N 1.312 121.999 120.570 0.196 0.000 2.433 24 I HA 0.288 4.459 4.170 0.001 0.000 0.292 24 I C -1.126 175.111 176.117 0.201 0.000 1.001 24 I CA -0.525 60.930 61.300 0.258 0.000 1.119 24 I CB 2.091 40.260 38.000 0.281 0.000 1.289 24 I HN 0.617 nan 8.210 nan 0.000 0.438 25 D N 5.130 125.652 120.400 0.203 0.000 2.454 25 D HA 0.406 5.046 4.640 0.001 0.000 0.225 25 D C 0.613 177.017 176.300 0.173 0.000 1.081 25 D CA -0.351 53.734 54.000 0.141 0.000 0.864 25 D CB 1.847 42.704 40.800 0.094 0.000 1.040 25 D HN 0.639 nan 8.370 nan 0.000 0.517 26 A N 2.837 125.667 122.820 0.017 0.000 2.167 26 A HA 0.043 4.364 4.320 0.001 0.000 0.214 26 A C 1.086 178.567 177.584 -0.173 0.000 1.151 26 A CA 0.923 52.865 52.037 -0.158 0.000 0.735 26 A CB -0.081 18.508 19.000 -0.685 0.000 0.802 26 A HN 0.518 nan 8.150 nan 0.000 0.467 27 T N -3.582 110.878 114.554 -0.156 0.000 3.504 27 T HA 0.393 4.744 4.350 0.001 0.000 0.286 27 T C 0.713 175.400 174.700 -0.021 0.000 1.530 27 T CA 0.089 62.132 62.100 -0.095 0.000 1.652 27 T CB 0.031 68.796 68.868 -0.172 0.000 0.895 27 T HN 0.336 nan 8.240 nan 0.000 0.674 28 M N 2.940 122.548 119.600 0.013 0.000 2.115 28 M HA 0.083 4.564 4.480 0.001 0.000 0.258 28 M C 1.924 178.220 176.300 -0.006 0.000 1.071 28 M CA 2.735 58.039 55.300 0.007 0.000 1.100 28 M CB -1.300 31.297 32.600 -0.005 0.000 1.292 28 M HN 0.738 nan 8.290 nan 0.000 0.415 29 G N -0.357 108.433 108.800 -0.016 0.000 2.690 29 G HA2 -0.563 3.398 3.960 0.001 0.000 0.334 29 G HA3 -0.563 3.398 3.960 0.001 0.000 0.334 29 G C 0.792 175.680 174.900 -0.019 0.000 1.250 29 G CA 2.208 47.293 45.100 -0.024 0.000 0.994 29 G HN 0.934 nan 8.290 nan 0.000 0.549 30 N N 0.290 118.978 118.700 -0.019 0.000 2.289 30 N HA 0.344 5.085 4.740 0.001 0.000 0.184 30 N C 3.061 178.570 175.510 -0.000 0.000 1.016 30 N CA 2.630 55.673 53.050 -0.011 0.000 0.872 30 N CB -0.447 38.033 38.487 -0.012 0.000 0.973 30 N HN 2.680 nan 8.380 nan 0.000 0.433 31 G N -1.063 107.742 108.800 0.008 0.000 2.176 31 G HA2 -0.244 3.717 3.960 0.001 0.000 0.232 31 G HA3 -0.244 3.717 3.960 0.001 0.000 0.232 31 G C 0.937 175.862 174.900 0.041 0.000 0.986 31 G CA 0.618 45.727 45.100 0.016 0.000 0.643 31 G HN 0.579 nan 8.290 nan 0.000 0.522 32 N N 1.118 119.850 118.700 0.053 0.000 2.120 32 N HA -0.051 4.690 4.740 0.001 0.000 0.188 32 N C 1.502 177.098 175.510 0.143 0.000 1.024 32 N CA 1.589 54.691 53.050 0.088 0.000 0.852 32 N CB -0.272 38.262 38.487 0.077 0.000 1.003 32 N HN 0.446 nan 8.380 nan 0.000 0.424 33 D N -0.071 120.410 120.400 0.135 0.000 2.183 33 D HA -0.029 4.612 4.640 0.001 0.000 0.203 33 D C 1.647 178.044 176.300 0.162 0.000 0.969 33 D CA 0.840 54.942 54.000 0.170 0.000 0.842 33 D CB -0.348 40.536 40.800 0.139 0.000 0.957 33 D HN 0.209 nan 8.370 nan 0.000 0.484 34 T N 0.635 115.243 114.554 0.092 0.000 2.708 34 T HA -0.102 4.249 4.350 0.001 0.000 0.266 34 T C 2.262 176.983 174.700 0.035 0.000 1.037 34 T CA 0.803 62.929 62.100 0.044 0.000 1.146 34 T CB -0.289 68.583 68.868 0.007 0.000 0.865 34 T HN -0.038 nan 8.240 nan 0.000 0.435 35 V N 1.411 121.360 119.914 0.058 0.000 2.287 35 V HA -0.154 3.967 4.120 0.001 0.000 0.248 35 V C 2.020 178.155 176.094 0.068 0.000 1.053 35 V CA 1.919 64.250 62.300 0.051 0.000 1.027 35 V CB -0.803 31.060 31.823 0.067 0.000 0.646 35 V HN 0.496 nan 8.190 nan 0.000 0.447 36 F N 0.458 120.400 119.950 -0.014 0.000 2.120 36 F HA -0.224 4.304 4.527 0.001 0.000 0.300 36 F C 1.970 177.729 175.800 -0.068 0.000 1.095 36 F CA 1.855 59.833 58.000 -0.037 0.000 1.249 36 F CB -0.297 38.654 39.000 -0.082 0.000 0.995 36 F HN 0.054 nan 8.300 nan 0.000 0.480 37 L N -0.033 121.058 121.223 -0.220 0.000 2.179 37 L HA -0.126 4.214 4.340 0.001 0.000 0.208 37 L C 2.782 179.508 176.870 -0.241 0.000 1.096 37 L CA 1.099 55.743 54.840 -0.327 0.000 0.779 37 L CB -0.844 41.163 42.059 -0.087 0.000 0.922 37 L HN 0.356 nan 8.230 nan 0.000 0.443 38 S N -0.889 114.722 115.700 -0.149 0.000 2.399 38 S HA -0.265 4.206 4.470 0.001 0.000 0.231 38 S C 2.105 176.626 174.600 -0.132 0.000 1.022 38 S CA 1.394 59.522 58.200 -0.121 0.000 0.983 38 S CB -0.918 62.231 63.200 -0.084 0.000 0.803 38 S HN 0.622 nan 8.310 nan 0.000 0.480 39 H N 0.381 119.354 119.070 -0.160 0.000 2.529 39 H HA 0.516 5.073 4.556 0.001 0.000 0.277 39 H C 1.992 177.220 175.328 -0.167 0.000 0.999 39 H CA 1.175 57.138 56.048 -0.140 0.000 1.256 39 H CB -0.356 29.335 29.762 -0.119 0.000 1.402 39 H HN 0.589 nan 8.280 nan 0.000 0.566 40 L N -0.929 120.153 121.223 -0.234 0.000 2.672 40 L HA 0.489 4.830 4.340 0.001 0.000 0.236 40 L C 1.359 178.139 176.870 -0.149 0.000 1.092 40 L CA 0.524 55.236 54.840 -0.213 0.000 0.887 40 L CB 0.654 42.518 42.059 -0.325 0.000 1.168 40 L HN 0.567 nan 8.230 nan 0.000 0.502 41 A N -0.399 122.338 122.820 -0.138 0.000 2.330 41 A HA 0.396 4.717 4.320 0.001 0.000 0.329 41 A C 0.860 178.398 177.584 -0.075 0.000 1.135 41 A CA -0.301 51.680 52.037 -0.094 0.000 0.817 41 A CB 1.664 20.614 19.000 -0.084 0.000 1.269 41 A HN -0.152 nan 8.150 nan 0.000 0.469 42 K N 0.054 120.424 120.400 -0.052 0.000 2.002 42 K HA 0.103 4.424 4.320 0.001 0.000 0.209 42 K C 0.840 177.401 176.600 -0.066 0.000 1.048 42 K CA 2.509 58.769 56.287 -0.045 0.000 0.930 42 K CB -0.764 31.724 32.500 -0.020 0.000 0.714 42 K HN 1.602 nan 8.250 nan 0.000 0.438 43 K N -1.009 119.350 120.400 -0.070 0.000 2.508 43 K HA 0.664 4.985 4.320 0.001 0.000 0.260 43 K C -1.186 175.319 176.600 -0.157 0.000 0.949 43 K CA -0.248 55.950 56.287 -0.148 0.000 0.834 43 K CB 2.155 34.541 32.500 -0.190 0.000 1.365 43 K HN 0.176 nan 8.250 nan 0.000 0.437 44 V N 2.246 122.004 119.914 -0.260 0.000 2.531 44 V HA 0.552 4.673 4.120 0.001 0.000 0.301 44 V C -1.406 174.482 176.094 -0.343 0.000 1.034 44 V CA -1.044 61.149 62.300 -0.178 0.000 0.865 44 V CB 1.157 32.914 31.823 -0.110 0.000 0.995 44 V HN 0.808 nan 8.190 nan 0.000 0.424 45 Y N 2.640 122.918 120.300 -0.036 0.000 2.328 45 Y HA 0.755 5.306 4.550 0.001 0.000 0.337 45 Y C 0.471 176.253 175.900 -0.196 0.000 1.008 45 Y CA -0.465 57.544 58.100 -0.150 0.000 1.129 45 Y CB 1.854 40.271 38.460 -0.072 0.000 1.185 45 Y HN 0.738 nan 8.280 nan 0.000 0.476 46 A N 4.207 126.858 122.820 -0.282 0.000 2.355 46 A HA 0.864 5.185 4.320 0.001 0.000 0.317 46 A C -1.575 175.738 177.584 -0.452 0.000 1.094 46 A CA -0.628 51.290 52.037 -0.199 0.000 0.764 46 A CB 0.604 19.540 19.000 -0.106 0.000 1.230 46 A HN 0.640 nan 8.150 nan 0.000 0.448 47 F N 0.059 119.981 119.950 -0.047 0.000 2.520 47 F HA 0.680 5.208 4.527 0.001 0.000 0.322 47 F C 0.479 176.229 175.800 -0.083 0.000 1.103 47 F CA 0.431 58.381 58.000 -0.084 0.000 0.926 47 F CB 2.515 41.478 39.000 -0.062 0.000 1.154 47 F HN 0.771 nan 8.300 nan 0.000 0.453 48 D N 0.040 120.476 120.400 0.061 0.000 2.717 48 D HA 0.593 5.234 4.640 0.001 0.000 0.223 48 D C 0.075 176.362 176.300 -0.022 0.000 1.240 48 D CA -0.173 53.830 54.000 0.004 0.000 0.801 48 D CB 1.436 42.227 40.800 -0.014 0.000 1.556 48 D HN 0.740 nan 8.370 nan 0.000 0.462 49 V N -1.136 118.752 119.914 -0.042 0.000 3.129 49 V HA 0.511 4.632 4.120 0.001 0.000 0.259 49 V C 1.683 177.760 176.094 -0.028 0.000 1.116 49 V CA 2.327 64.603 62.300 -0.041 0.000 1.127 49 V CB -1.144 30.646 31.823 -0.055 0.000 0.742 49 V HN 1.213 nan 8.190 nan 0.000 0.474 50 Q N 0.666 120.449 119.800 -0.027 0.000 2.267 50 Q HA 0.634 4.975 4.340 0.001 0.000 0.255 50 Q C 0.289 176.275 176.000 -0.023 0.000 0.923 50 Q CA 0.282 56.072 55.803 -0.023 0.000 0.925 50 Q CB -0.460 28.264 28.738 -0.023 0.000 1.195 50 Q HN 1.304 nan 8.270 nan 0.000 0.417 64 L N 1.460 122.677 121.223 -0.010 0.000 2.628 64 L HA 0.317 4.657 4.340 0.001 0.000 0.229 64 L C 0.450 177.311 176.870 -0.015 0.000 1.137 64 L CA 0.306 55.140 54.840 -0.009 0.000 0.909 64 L CB 0.578 42.634 42.059 -0.006 0.000 1.137 64 L HN 0.663 nan 8.230 nan 0.000 0.470 65 N N 0.494 119.184 118.700 -0.017 0.000 2.725 65 N HA -0.241 4.500 4.740 0.001 0.000 0.251 65 N C 0.642 176.136 175.510 -0.027 0.000 1.031 65 N CA 0.362 53.399 53.050 -0.021 0.000 0.720 65 N CB -0.941 37.536 38.487 -0.017 0.000 0.930 65 N HN 0.352 nan 8.380 nan 0.000 0.543 66 I N -0.167 120.384 120.570 -0.032 0.000 2.130 66 I HA -0.170 4.001 4.170 0.001 0.000 0.234 66 I C 2.149 178.236 176.117 -0.049 0.000 1.067 66 I CA 2.023 63.298 61.300 -0.041 0.000 1.339 66 I CB -0.457 37.517 38.000 -0.045 0.000 1.073 66 I HN 0.514 nan 8.210 nan 0.000 0.405 67 K N 0.644 121.011 120.400 -0.055 0.000 3.587 67 K HA -0.208 4.113 4.320 0.001 0.000 0.294 67 K C 0.546 177.100 176.600 -0.077 0.000 1.279 67 K CA 1.283 57.534 56.287 -0.059 0.000 1.004 67 K CB -3.197 29.276 32.500 -0.045 0.000 1.276 67 K HN 0.726 nan 8.250 nan 0.000 0.459 68 N N 0.135 118.781 118.700 -0.089 0.000 2.380 68 N HA 0.389 5.130 4.740 0.001 0.000 0.255 68 N C -0.467 174.945 175.510 -0.165 0.000 1.158 68 N CA 0.448 53.429 53.050 -0.115 0.000 0.878 68 N CB 0.598 39.026 38.487 -0.099 0.000 1.138 68 N HN 0.537 nan 8.380 nan 0.000 0.509 69 V N 0.018 119.831 119.914 -0.168 0.000 2.686 69 V HA 0.682 4.803 4.120 0.001 0.000 0.306 69 V C -0.351 175.611 176.094 -0.220 0.000 1.065 69 V CA -0.787 61.390 62.300 -0.206 0.000 0.894 69 V CB 1.309 33.047 31.823 -0.142 0.000 1.004 69 V HN 0.435 nan 8.190 nan 0.000 0.424 70 Q N 4.625 124.241 119.800 -0.306 0.000 2.333 70 Q HA 0.779 5.119 4.340 0.001 0.000 0.265 70 Q C -1.033 174.829 176.000 -0.231 0.000 0.989 70 Q CA -0.527 55.136 55.803 -0.233 0.000 0.842 70 Q CB 1.679 30.287 28.738 -0.217 0.000 1.262 70 Q HN 0.782 nan 8.270 nan 0.000 0.451 71 L N 2.059 123.168 121.223 -0.189 0.000 2.276 71 L HA 0.840 5.181 4.340 0.001 0.000 0.286 71 L C 0.261 176.973 176.870 -0.263 0.000 1.061 71 L CA -0.689 54.020 54.840 -0.218 0.000 0.807 71 L CB 1.044 43.019 42.059 -0.141 0.000 1.177 71 L HN 0.833 nan 8.230 nan 0.000 0.429 72 I N 2.795 123.110 120.570 -0.425 0.000 2.436 72 I HA 0.753 4.923 4.170 0.001 0.000 0.289 72 I C -0.019 175.929 176.117 -0.281 0.000 1.010 72 I CA -0.679 60.332 61.300 -0.481 0.000 1.098 72 I CB 1.433 38.835 38.000 -0.998 0.000 1.266 72 I HN 0.537 nan 8.210 nan 0.000 0.434 73 L N 3.306 124.437 121.223 -0.154 0.000 2.360 73 L HA 0.887 5.227 4.340 0.001 0.000 0.265 73 L C -0.287 176.576 176.870 -0.011 0.000 1.066 73 L CA -0.131 54.672 54.840 -0.061 0.000 0.929 73 L CB -0.132 41.904 42.059 -0.037 0.000 1.306 73 L HN 1.226 nan 8.230 nan 0.000 0.434 74 D N 2.379 122.787 120.400 0.014 0.000 2.365 74 D HA 0.403 5.043 4.640 0.001 0.000 0.131 74 D C 0.163 176.503 176.300 0.067 0.000 1.072 74 D CA 0.565 54.601 54.000 0.059 0.000 1.280 74 D CB -0.113 40.775 40.800 0.147 0.000 2.399 74 D HN 1.632 nan 8.370 nan 0.000 0.669 75 G N 3.655 112.433 108.800 -0.037 0.000 2.732 75 G HA2 -0.219 3.742 3.960 0.001 0.000 0.344 75 G HA3 -0.219 3.742 3.960 0.001 0.000 0.344 75 G C 1.002 175.802 174.900 -0.165 0.000 0.089 75 G CA 0.860 45.862 45.100 -0.163 0.000 1.231 75 G HN 0.974 nan 8.290 nan 0.000 0.565 76 H N -0.012 118.970 119.070 -0.147 0.000 2.518 76 H HA 0.023 4.580 4.556 0.001 0.000 0.292 76 H C 2.531 177.665 175.328 -0.324 0.000 1.068 76 H CA 2.443 58.205 56.048 -0.478 0.000 1.275 76 H CB -0.822 28.698 29.762 -0.402 0.000 1.375 76 H HN 0.827 nan 8.280 nan 0.000 0.563 77 Q N 1.280 121.178 119.800 0.163 0.000 2.437 77 Q HA -0.020 4.321 4.340 0.001 0.000 0.210 77 Q C 1.983 178.002 176.000 0.030 0.000 0.972 77 Q CA 1.435 57.304 55.803 0.110 0.000 0.903 77 Q CB -1.092 27.710 28.738 0.106 0.000 0.967 77 Q HN 0.831 nan 8.270 nan 0.000 0.486 78 T N -4.413 110.159 114.554 0.029 0.000 3.287 78 T HA 0.476 4.827 4.350 0.001 0.000 0.253 78 T C 1.681 176.495 174.700 0.189 0.000 0.975 78 T CA 0.456 62.632 62.100 0.126 0.000 0.912 78 T CB -0.851 68.171 68.868 0.257 0.000 1.071 78 T HN 0.664 nan 8.240 nan 0.000 0.578 79 I N 2.042 122.606 120.570 -0.010 0.000 2.127 79 I HA -0.134 4.036 4.170 0.001 0.000 0.241 79 I C 2.471 178.651 176.117 0.105 0.000 1.075 79 I CA 1.997 63.291 61.300 -0.010 0.000 1.334 79 I CB -1.569 36.353 38.000 -0.130 0.000 1.040 79 I HN 0.437 nan 8.210 nan 0.000 0.405 80 N N 1.024 119.751 118.700 0.045 0.000 2.588 80 N HA -0.082 4.659 4.740 0.001 0.000 0.190 80 N C 1.660 177.172 175.510 0.004 0.000 1.094 80 N CA 1.545 54.608 53.050 0.022 0.000 0.921 80 N CB -0.470 38.022 38.487 0.007 0.000 0.959 80 N HN 0.820 nan 8.380 nan 0.000 0.448 81 K N -1.061 119.346 120.400 0.012 0.000 2.354 81 K HA 0.164 4.485 4.320 0.001 0.000 0.194 81 K C 1.158 177.593 176.600 -0.275 0.000 1.038 81 K CA 0.248 56.451 56.287 -0.140 0.000 1.052 81 K CB -0.230 32.143 32.500 -0.212 0.000 0.861 81 K HN 0.245 nan 8.250 nan 0.000 0.535 82 Y N -0.684 119.644 120.300 0.047 0.000 2.664 82 Y HA 0.211 4.762 4.550 0.001 0.000 0.278 82 Y C 1.050 176.877 175.900 -0.121 0.000 1.130 82 Y CA 0.138 58.259 58.100 0.035 0.000 1.260 82 Y CB 1.068 39.633 38.460 0.175 0.000 1.369 82 Y HN 0.048 nan 8.280 nan 0.000 0.499 83 V N -0.388 119.511 119.914 -0.026 0.000 2.483 83 V HA 0.512 4.632 4.120 0.001 0.000 0.295 83 V C 0.519 176.548 176.094 -0.109 0.000 1.035 83 V CA 0.343 62.473 62.300 -0.283 0.000 0.896 83 V CB 1.570 33.148 31.823 -0.410 0.000 0.986 83 V HN 0.397 nan 8.190 nan 0.000 0.447 84 T N 0.519 115.021 114.554 -0.086 0.000 3.026 84 T HA 0.387 4.737 4.350 0.001 0.000 0.245 84 T C 0.847 175.543 174.700 -0.006 0.000 1.004 84 T CA 0.781 62.864 62.100 -0.027 0.000 1.069 84 T CB -0.382 68.480 68.868 -0.010 0.000 1.005 84 T HN 1.415 nan 8.240 nan 0.000 0.472 85 E N 2.633 122.835 120.200 0.004 0.000 2.392 85 E HA 0.511 4.862 4.350 0.001 0.000 0.256 85 E C -2.702 173.918 176.600 0.034 0.000 1.145 85 E CA -2.001 54.417 56.400 0.031 0.000 0.929 85 E CB -1.195 28.541 29.700 0.060 0.000 0.998 85 E HN 0.396 nan 8.360 nan 0.000 0.442 86 P HA 0.225 nan 4.420 nan 0.000 0.269 86 P C -0.697 176.638 177.300 0.058 0.000 1.209 86 P CA 0.066 63.192 63.100 0.044 0.000 0.776 86 P CB 0.380 32.101 31.700 0.035 0.000 0.876 87 I N 2.515 123.124 120.570 0.065 0.000 2.377 87 I HA 0.342 4.512 4.170 0.001 0.000 0.293 87 I C 1.502 177.658 176.117 0.066 0.000 0.987 87 I CA -0.513 60.836 61.300 0.081 0.000 1.185 87 I CB 2.008 40.067 38.000 0.098 0.000 1.341 87 I HN 0.250 nan 8.210 nan 0.000 0.455 88 R N 4.912 125.445 120.500 0.055 0.000 2.080 88 R HA 0.362 4.702 4.340 0.001 0.000 0.222 88 R C 0.004 176.319 176.300 0.025 0.000 1.107 88 R CA 0.962 57.078 56.100 0.027 0.000 0.980 88 R CB 0.298 30.602 30.300 0.008 0.000 0.879 88 R HN 0.753 nan 8.270 nan 0.000 0.439 89 A N -0.890 121.958 122.820 0.048 0.000 2.520 89 A HA 0.816 5.137 4.320 0.001 0.000 0.298 89 A C -1.587 176.061 177.584 0.108 0.000 1.051 89 A CA -0.322 51.750 52.037 0.058 0.000 0.690 89 A CB 1.761 20.776 19.000 0.025 0.000 1.281 89 A HN 0.313 nan 8.150 nan 0.000 0.402 90 A N 1.196 124.102 122.820 0.143 0.000 2.486 90 A HA 0.797 5.117 4.320 0.001 0.000 0.300 90 A C -1.184 176.521 177.584 0.201 0.000 1.048 90 A CA -0.321 51.819 52.037 0.172 0.000 0.696 90 A CB 1.062 20.172 19.000 0.183 0.000 1.278 90 A HN 1.632 nan 8.150 nan 0.000 0.405 91 I N 1.020 121.704 120.570 0.190 0.000 2.474 91 I HA 0.791 4.962 4.170 0.001 0.000 0.294 91 I C -1.792 174.440 176.117 0.191 0.000 1.005 91 I CA -0.885 60.537 61.300 0.203 0.000 1.113 91 I CB 1.332 39.439 38.000 0.179 0.000 1.289 91 I HN 0.600 nan 8.210 nan 0.000 0.436 92 F N 6.417 126.413 119.950 0.077 0.000 2.556 92 F HA 0.534 5.062 4.527 0.001 0.000 0.314 92 F C -0.774 175.063 175.800 0.061 0.000 1.106 92 F CA -0.644 57.377 58.000 0.035 0.000 0.911 92 F CB 1.624 40.611 39.000 -0.021 0.000 1.190 92 F HN 0.381 nan 8.300 nan 0.000 0.448 93 N N 4.897 123.749 118.700 0.254 0.000 2.399 93 N HA 0.499 5.239 4.740 0.001 0.000 0.295 93 N C -1.735 173.992 175.510 0.361 0.000 1.048 93 N CA -0.437 52.789 53.050 0.293 0.000 0.886 93 N CB 2.293 40.881 38.487 0.169 0.000 1.185 93 N HN 0.462 nan 8.380 nan 0.000 0.487 94 L N 0.835 122.231 121.223 0.289 0.000 2.381 94 L HA 0.778 5.118 4.340 0.001 0.000 0.268 94 L C 0.021 176.992 176.870 0.168 0.000 0.997 94 L CA 0.003 54.965 54.840 0.203 0.000 0.818 94 L CB 0.983 43.092 42.059 0.082 0.000 1.310 94 L HN 0.733 nan 8.230 nan 0.000 0.416 95 G N 1.172 110.049 108.800 0.129 0.000 2.911 95 G HA2 0.311 4.271 3.960 0.001 0.000 0.686 95 G HA3 0.311 4.271 3.960 0.001 0.000 0.686 95 G C -1.343 173.609 174.900 0.087 0.000 1.136 95 G CA -0.246 44.920 45.100 0.109 0.000 0.764 95 G HN 1.523 nan 8.290 nan 0.000 0.626 96 Y N 2.086 122.424 120.300 0.063 0.000 2.468 96 Y HA 0.838 5.389 4.550 0.001 0.000 0.342 96 Y C 0.754 176.671 175.900 0.029 0.000 1.021 96 Y CA -0.953 57.169 58.100 0.036 0.000 1.079 96 Y CB 1.361 39.841 38.460 0.034 0.000 1.226 96 Y HN 0.898 nan 8.280 nan 0.000 0.460 97 L N 3.680 124.907 121.223 0.008 0.000 2.452 97 L HA 0.365 4.706 4.340 0.001 0.000 0.267 97 L C -1.862 175.015 176.870 0.011 0.000 1.188 97 L CA -1.617 53.227 54.840 0.007 0.000 0.821 97 L CB 0.733 42.785 42.059 -0.012 0.000 1.102 97 L HN 0.666 nan 8.230 nan 0.000 0.470 98 P HA 0.061 nan 4.420 nan 0.000 0.266 98 P C -0.858 176.446 177.300 0.007 0.000 1.193 98 P CA -0.057 63.050 63.100 0.013 0.000 0.770 98 P CB 0.644 32.352 31.700 0.013 0.000 0.836 112 L N 2.484 123.619 121.223 -0.146 0.000 2.046 112 L HA -0.026 4.314 4.340 0.001 0.000 0.208 112 L C 2.897 179.569 176.870 -0.329 0.000 1.077 112 L CA 2.468 57.135 54.840 -0.289 0.000 0.747 112 L CB -0.381 41.512 42.059 -0.276 0.000 0.896 112 L HN 0.731 nan 8.230 nan 0.000 0.432 113 T N -3.461 110.978 114.554 -0.192 0.000 2.857 113 T HA -0.055 4.296 4.350 0.001 0.000 0.266 113 T C 1.872 176.514 174.700 -0.098 0.000 1.048 113 T CA 0.757 62.765 62.100 -0.153 0.000 1.139 113 T CB -0.569 68.251 68.868 -0.082 0.000 0.874 113 T HN 0.341 nan 8.240 nan 0.000 0.455 114 A N 1.972 124.770 122.820 -0.037 0.000 1.865 114 A HA 0.044 4.365 4.320 0.001 0.000 0.217 114 A C 2.418 179.973 177.584 -0.048 0.000 1.191 114 A CA 1.652 53.698 52.037 0.014 0.000 0.623 114 A CB -0.987 18.097 19.000 0.140 0.000 0.826 114 A HN 0.577 nan 8.150 nan 0.000 0.444 115 I N -0.046 120.407 120.570 -0.196 0.000 2.163 115 I HA -0.298 3.872 4.170 0.001 0.000 0.243 115 I C 3.137 179.220 176.117 -0.056 0.000 1.085 115 I CA 1.934 63.114 61.300 -0.199 0.000 1.347 115 I CB -0.497 37.305 38.000 -0.330 0.000 1.044 115 I HN 0.466 nan 8.210 nan 0.000 0.408 116 K N 1.214 121.541 120.400 -0.122 0.000 2.074 116 K HA -0.238 4.083 4.320 0.001 0.000 0.209 116 K C 2.026 178.632 176.600 0.009 0.000 1.048 116 K CA 1.967 58.226 56.287 -0.047 0.000 0.926 116 K CB -0.866 31.501 32.500 -0.221 0.000 0.713 116 K HN 0.395 nan 8.250 nan 0.000 0.444 117 K N -0.516 119.875 120.400 -0.015 0.000 2.103 117 K HA 0.138 4.459 4.320 0.001 0.000 0.204 117 K C 2.238 178.862 176.600 0.040 0.000 1.052 117 K CA 1.229 57.524 56.287 0.012 0.000 0.945 117 K CB -0.234 32.265 32.500 -0.003 0.000 0.722 117 K HN 0.391 nan 8.250 nan 0.000 0.443 118 I N 1.186 121.783 120.570 0.045 0.000 2.179 118 I HA -0.295 3.876 4.170 0.001 0.000 0.242 118 I C 2.106 178.289 176.117 0.111 0.000 1.088 118 I CA 1.196 62.543 61.300 0.078 0.000 1.357 118 I CB -0.229 37.831 38.000 0.099 0.000 1.051 118 I HN 0.121 nan 8.210 nan 0.000 0.409 119 L N 0.260 121.550 121.223 0.112 0.000 2.042 119 L HA -0.245 4.096 4.340 0.001 0.000 0.210 119 L C 2.450 179.465 176.870 0.241 0.000 1.076 119 L CA 1.565 56.510 54.840 0.175 0.000 0.749 119 L CB -0.624 41.450 42.059 0.024 0.000 0.893 119 L HN 0.279 nan 8.230 nan 0.000 0.432 120 E N -0.451 119.846 120.200 0.161 0.000 2.110 120 E HA -0.166 4.185 4.350 0.001 0.000 0.193 120 E C 2.218 178.885 176.600 0.111 0.000 0.988 120 E CA 0.725 57.209 56.400 0.141 0.000 0.804 120 E CB 0.141 29.895 29.700 0.089 0.000 0.745 120 E HN 0.306 nan 8.360 nan 0.000 0.458 121 R N 0.182 120.740 120.500 0.097 0.000 2.246 121 R HA 0.130 4.471 4.340 0.001 0.000 0.199 121 R C 0.728 177.078 176.300 0.084 0.000 0.984 121 R CA 0.102 56.247 56.100 0.075 0.000 1.015 121 R CB -0.413 29.923 30.300 0.059 0.000 0.930 121 R HN 0.190 nan 8.270 nan 0.000 0.475 122 L N 3.404 124.695 121.223 0.114 0.000 2.525 122 L HA -0.056 4.285 4.340 0.001 0.000 0.278 122 L C 1.238 178.153 176.870 0.075 0.000 1.218 122 L CA 0.269 55.175 54.840 0.109 0.000 0.878 122 L CB 0.263 42.417 42.059 0.159 0.000 1.127 122 L HN 0.241 nan 8.230 nan 0.000 0.492 123 E N 3.784 124.014 120.200 0.051 0.000 2.342 123 E HA 0.278 4.628 4.350 0.001 0.000 0.257 123 E C -0.293 176.311 176.600 0.007 0.000 1.150 123 E CA -0.866 55.550 56.400 0.026 0.000 0.926 123 E CB 1.040 30.752 29.700 0.019 0.000 1.074 123 E HN 0.393 nan 8.360 nan 0.000 0.449 124 I N 1.299 121.862 120.570 -0.012 0.000 2.741 124 I HA 0.009 4.180 4.170 0.001 0.000 0.288 124 I C 1.399 177.499 176.117 -0.029 0.000 1.192 124 I CA 1.734 63.014 61.300 -0.034 0.000 1.426 124 I CB -0.111 37.869 38.000 -0.033 0.000 1.367 124 I HN 0.979 nan 8.210 nan 0.000 0.563 125 G N 4.038 112.816 108.800 -0.036 0.000 2.179 125 G HA2 -0.195 3.766 3.960 0.001 0.000 0.260 125 G HA3 -0.195 3.766 3.960 0.001 0.000 0.260 125 G C 0.562 175.442 174.900 -0.034 0.000 0.977 125 G CA -0.110 44.969 45.100 -0.034 0.000 0.641 125 G HN 1.048 nan 8.290 nan 0.000 0.533 126 G N -0.486 108.310 108.800 -0.007 0.000 2.569 126 G HA2 0.572 4.533 3.960 0.001 0.000 0.249 126 G HA3 0.572 4.533 3.960 0.001 0.000 0.249 126 G C -0.006 174.912 174.900 0.029 0.000 1.216 126 G CA -0.354 44.751 45.100 0.009 0.000 0.845 126 G HN 0.534 nan 8.290 nan 0.000 0.568 127 R N -0.343 120.165 120.500 0.014 0.000 2.628 127 R HA 0.461 4.801 4.340 0.001 0.000 0.288 127 R C -1.514 174.893 176.300 0.178 0.000 0.980 127 R CA -0.861 55.270 56.100 0.052 0.000 0.891 127 R CB 2.245 32.337 30.300 -0.346 0.000 1.188 127 R HN 0.392 nan 8.270 nan 0.000 0.450 128 L N 1.687 123.091 121.223 0.302 0.000 2.356 128 L HA 0.720 5.061 4.340 0.001 0.000 0.277 128 L C -1.163 175.907 176.870 0.332 0.000 0.996 128 L CA -0.298 54.705 54.840 0.273 0.000 0.822 128 L CB 1.903 44.082 42.059 0.200 0.000 1.256 128 L HN 0.778 nan 8.230 nan 0.000 0.413 129 A N 6.517 129.519 122.820 0.304 0.000 2.271 129 A HA 0.759 5.080 4.320 0.001 0.000 0.317 129 A C -0.672 177.019 177.584 0.179 0.000 1.245 129 A CA -0.392 51.787 52.037 0.237 0.000 0.857 129 A CB 0.209 19.381 19.000 0.286 0.000 1.175 129 A HN 0.704 nan 8.150 nan 0.000 0.512 130 I N 3.856 124.485 120.570 0.099 0.000 2.354 130 I HA 0.237 4.408 4.170 0.001 0.000 0.286 130 I C -0.352 175.764 176.117 -0.002 0.000 1.007 130 I CA -0.305 61.044 61.300 0.082 0.000 1.167 130 I CB 1.409 39.413 38.000 0.007 0.000 1.320 130 I HN 0.511 nan 8.210 nan 0.000 0.458 131 M N 6.428 126.043 119.600 0.025 0.000 2.144 131 M HA 0.341 4.822 4.480 0.001 0.000 0.356 131 M C -0.544 175.611 176.300 -0.242 0.000 1.217 131 M CA -0.533 54.680 55.300 -0.145 0.000 1.087 131 M CB 1.542 34.119 32.600 -0.039 0.000 1.609 131 M HN 0.196 nan 8.290 nan 0.000 0.467 132 V N 5.965 125.506 119.914 -0.622 0.000 2.334 132 V HA 0.356 4.476 4.120 0.001 0.000 0.281 132 V C -0.507 175.208 176.094 -0.632 0.000 1.016 132 V CA -0.634 61.288 62.300 -0.629 0.000 0.832 132 V CB 0.395 31.556 31.823 -1.103 0.000 0.999 132 V HN 0.681 nan 8.190 nan 0.000 0.439 146 V N 0.893 120.826 119.914 0.033 0.000 2.255 146 V HA -0.268 3.852 4.120 0.001 0.000 0.247 146 V C 2.456 178.606 176.094 0.093 0.000 1.051 146 V CA 2.422 64.752 62.300 0.050 0.000 1.018 146 V CB -0.776 31.032 31.823 -0.024 0.000 0.641 146 V HN 0.517 nan 8.190 nan 0.000 0.445 147 L N 0.600 121.866 121.223 0.071 0.000 2.013 147 L HA -0.208 4.132 4.340 0.001 0.000 0.212 147 L C 2.329 179.225 176.870 0.042 0.000 1.073 147 L CA 1.988 56.866 54.840 0.063 0.000 0.753 147 L CB -1.213 40.892 42.059 0.077 0.000 0.890 147 L HN 0.363 nan 8.230 nan 0.000 0.432 148 N N -1.082 117.651 118.700 0.056 0.000 2.137 148 N HA -0.257 4.484 4.740 0.001 0.000 0.190 148 N C 1.826 177.379 175.510 0.072 0.000 1.017 148 N CA 1.469 54.549 53.050 0.051 0.000 0.859 148 N CB -0.483 38.037 38.487 0.055 0.000 1.002 148 N HN 0.320 nan 8.380 nan 0.000 0.428 149 F N 2.013 121.932 119.950 -0.052 0.000 2.098 149 F HA -0.114 4.414 4.527 0.001 0.000 0.294 149 F C 2.287 178.033 175.800 -0.090 0.000 1.107 149 F CA 1.032 58.987 58.000 -0.074 0.000 1.234 149 F CB -0.710 38.233 39.000 -0.095 0.000 1.002 149 F HN -0.086 nan 8.300 nan 0.000 0.472 150 V N -0.917 118.818 119.914 -0.298 0.000 2.490 150 V HA -0.221 3.899 4.120 0.001 0.000 0.250 150 V C 2.178 178.096 176.094 -0.293 0.000 1.061 150 V CA 2.016 64.066 62.300 -0.417 0.000 1.064 150 V CB -1.153 30.558 31.823 -0.187 0.000 0.670 150 V HN 0.340 nan 8.190 nan 0.000 0.461 151 K N 0.093 120.394 120.400 -0.164 0.000 2.152 151 K HA -0.114 4.206 4.320 0.001 0.000 0.206 151 K C 2.116 178.641 176.600 -0.124 0.000 1.048 151 K CA 1.616 57.839 56.287 -0.107 0.000 0.933 151 K CB -0.185 32.282 32.500 -0.056 0.000 0.721 151 K HN 0.533 nan 8.250 nan 0.000 0.447 152 E N 0.696 120.789 120.200 -0.177 0.000 2.435 152 E HA 0.019 4.369 4.350 0.001 0.000 0.195 152 E C 0.485 176.977 176.600 -0.179 0.000 1.029 152 E CA 0.167 56.481 56.400 -0.142 0.000 0.865 152 E CB 0.015 29.659 29.700 -0.094 0.000 0.833 152 E HN 0.290 nan 8.360 nan 0.000 0.510 153 L N 2.120 123.165 121.223 -0.295 0.000 2.514 153 L HA -0.040 4.301 4.340 0.001 0.000 0.280 153 L C 0.636 177.497 176.870 -0.016 0.000 1.223 153 L CA -0.140 54.552 54.840 -0.246 0.000 0.864 153 L CB 0.060 41.872 42.059 -0.411 0.000 1.118 153 L HN -0.080 nan 8.230 nan 0.000 0.494 154 D N 2.001 122.466 120.400 0.108 0.000 2.401 154 D HA -0.038 4.603 4.640 0.001 0.000 0.254 154 D C 1.169 177.590 176.300 0.200 0.000 1.192 154 D CA -0.111 53.989 54.000 0.168 0.000 0.885 154 D CB 0.900 41.846 40.800 0.243 0.000 1.147 154 D HN 0.529 nan 8.370 nan 0.000 0.478 155 Q N 2.407 122.272 119.800 0.108 0.000 2.364 155 Q HA -0.238 4.103 4.340 0.001 0.000 0.207 155 Q C 1.362 177.381 176.000 0.033 0.000 0.970 155 Q CA 0.877 56.725 55.803 0.076 0.000 0.888 155 Q CB -0.027 28.733 28.738 0.037 0.000 0.951 155 Q HN 0.532 nan 8.270 nan 0.000 0.469 156 Q N -0.004 119.800 119.800 0.007 0.000 2.389 156 Q HA -0.050 4.290 4.340 0.001 0.000 0.204 156 Q C 0.409 176.191 176.000 -0.363 0.000 0.944 156 Q CA 1.232 56.938 55.803 -0.162 0.000 0.908 156 Q CB 0.303 28.923 28.738 -0.196 0.000 1.002 156 Q HN 0.677 nan 8.270 nan 0.000 0.493 157 H N -2.767 116.273 119.070 -0.049 0.000 3.058 157 H HA 0.322 4.879 4.556 0.001 0.000 0.258 157 H C -0.930 174.056 175.328 -0.569 0.000 1.015 157 H CA -0.029 55.864 56.048 -0.259 0.000 1.210 157 H CB 0.869 30.501 29.762 -0.216 0.000 1.481 157 H HN -0.036 nan 8.280 nan 0.000 0.492 158 F N -0.120 119.878 119.950 0.080 0.000 2.608 158 F HA 0.388 4.916 4.527 0.001 0.000 0.309 158 F C -0.397 175.416 175.800 0.022 0.000 1.103 158 F CA -0.958 57.070 58.000 0.046 0.000 0.954 158 F CB 2.158 41.171 39.000 0.021 0.000 1.267 158 F HN -0.300 nan 8.300 nan 0.000 0.444 159 T N 2.940 117.619 114.554 0.209 0.000 2.758 159 T HA 0.611 4.962 4.350 0.001 0.000 0.285 159 T C -0.787 173.994 174.700 0.134 0.000 0.981 159 T CA -0.552 61.629 62.100 0.135 0.000 0.965 159 T CB 1.197 70.124 68.868 0.099 0.000 0.927 159 T HN 0.281 nan 8.240 nan 0.000 0.448 160 V N 5.527 125.486 119.914 0.075 0.000 2.378 160 V HA 0.525 4.646 4.120 0.001 0.000 0.288 160 V C -0.376 175.724 176.094 0.009 0.000 1.016 160 V CA -0.790 61.529 62.300 0.032 0.000 0.840 160 V CB 1.430 33.245 31.823 -0.013 0.000 0.994 160 V HN 0.773 nan 8.190 nan 0.000 0.431 161 M N 5.219 124.812 119.600 -0.011 0.000 2.456 161 M HA 0.575 5.056 4.480 0.001 0.000 0.324 161 M C -0.909 175.388 176.300 -0.005 0.000 1.124 161 M CA -0.859 54.432 55.300 -0.015 0.000 0.959 161 M CB 1.980 34.561 32.600 -0.032 0.000 1.692 161 M HN 0.545 nan 8.290 nan 0.000 0.444 162 L N 3.411 124.644 121.223 0.017 0.000 2.295 162 L HA 0.493 4.834 4.340 0.001 0.000 0.285 162 L C -1.749 175.181 176.870 0.101 0.000 1.035 162 L CA -0.207 54.659 54.840 0.042 0.000 0.806 162 L CB 0.947 42.984 42.059 -0.035 0.000 1.214 162 L HN 0.582 nan 8.230 nan 0.000 0.426 163 Y N 4.752 125.043 120.300 -0.015 0.000 2.349 163 Y HA 0.530 5.081 4.550 0.001 0.000 0.324 163 Y C -0.979 174.932 175.900 0.018 0.000 1.005 163 Y CA -0.348 57.739 58.100 -0.021 0.000 1.240 163 Y CB 0.851 39.288 38.460 -0.040 0.000 1.117 163 Y HN 0.754 nan 8.280 nan 0.000 0.463 164 Q N 7.633 127.255 119.800 -0.295 0.000 2.271 164 Q HA 0.515 4.856 4.340 0.001 0.000 0.268 164 Q C -2.839 172.991 176.000 -0.283 0.000 1.021 164 Q CA -2.269 53.397 55.803 -0.227 0.000 0.802 164 Q CB 2.290 30.869 28.738 -0.264 0.000 1.282 164 Q HN 0.459 nan 8.270 nan 0.000 0.431 165 P HA 0.090 nan 4.420 nan 0.000 0.271 165 P C -0.255 176.967 177.300 -0.130 0.000 1.216 165 P CA 0.070 63.066 63.100 -0.174 0.000 0.771 165 P CB 0.720 32.354 31.700 -0.110 0.000 0.864 166 L N 1.633 122.787 121.223 -0.115 0.000 2.537 166 L HA 0.116 4.457 4.340 0.001 0.000 0.224 166 L C 1.270 178.101 176.870 -0.065 0.000 1.065 166 L CA 0.427 55.211 54.840 -0.093 0.000 0.860 166 L CB -0.168 41.837 42.059 -0.090 0.000 1.086 166 L HN 0.431 nan 8.230 nan 0.000 0.482 167 N N -1.259 117.407 118.700 -0.057 0.000 2.282 167 N HA 0.035 4.775 4.740 0.001 0.000 0.240 167 N C -0.084 175.407 175.510 -0.031 0.000 1.182 167 N CA -0.229 52.797 53.050 -0.040 0.000 0.874 167 N CB 0.345 38.811 38.487 -0.036 0.000 1.126 167 N HN 0.150 nan 8.380 nan 0.000 0.516 168 Q N 0.792 120.573 119.800 -0.032 0.000 2.288 168 Q HA 0.136 4.476 4.340 0.001 0.000 0.254 168 Q C 0.988 176.980 176.000 -0.012 0.000 0.932 168 Q CA -0.380 55.411 55.803 -0.020 0.000 0.902 168 Q CB 2.321 31.048 28.738 -0.018 0.000 1.203 168 Q HN 0.173 nan 8.270 nan 0.000 0.415 169 I N 1.775 122.340 120.570 -0.007 0.000 2.333 169 I HA -0.102 4.068 4.170 0.001 0.000 0.246 169 I C -0.012 176.106 176.117 0.002 0.000 1.106 169 I CA 0.866 62.163 61.300 -0.004 0.000 1.411 169 I CB 0.253 38.252 38.000 -0.003 0.000 1.082 169 I HN 0.508 nan 8.210 nan 0.000 0.420 170 N N 2.158 120.862 118.700 0.007 0.000 2.455 170 N HA 0.082 4.823 4.740 0.001 0.000 0.280 170 N C -0.163 175.358 175.510 0.019 0.000 1.055 170 N CA -0.033 53.025 53.050 0.014 0.000 0.961 170 N CB 1.035 39.533 38.487 0.017 0.000 1.121 170 N HN 0.155 nan 8.380 nan 0.000 0.476 171 T N 0.509 115.079 114.554 0.026 0.000 2.751 171 T HA 0.165 4.515 4.350 0.001 0.000 0.279 171 T C -1.834 172.895 174.700 0.047 0.000 0.941 171 T CA -0.993 61.129 62.100 0.036 0.000 1.192 171 T CB -0.089 68.806 68.868 0.045 0.000 0.883 171 T HN 0.324 nan 8.240 nan 0.000 0.534 172 P HA 0.519 nan 4.420 nan 0.000 0.280 172 P C -2.807 174.502 177.300 0.016 0.000 1.272 172 P CA -2.057 61.059 63.100 0.027 0.000 0.819 172 P CB -0.029 31.674 31.700 0.006 0.000 1.122 173 P HA 0.287 nan 4.420 nan 0.000 0.274 173 P C -0.727 176.484 177.300 -0.149 0.000 1.231 173 P CA 0.043 62.953 63.100 -0.315 0.000 0.790 173 P CB 0.139 31.439 31.700 -0.666 0.000 0.951 174 F N 0.480 120.293 119.950 -0.228 0.000 2.640 174 F HA 0.780 5.308 4.527 0.001 0.000 0.324 174 F C -1.665 174.067 175.800 -0.114 0.000 1.077 174 F CA -1.652 56.261 58.000 -0.146 0.000 0.965 174 F CB 0.818 39.750 39.000 -0.114 0.000 1.351 174 F HN 0.114 nan 8.300 nan 0.000 0.487 175 L N 2.186 123.537 121.223 0.214 0.000 2.341 175 L HA 0.791 5.131 4.340 0.001 0.000 0.278 175 L C -1.525 175.445 176.870 0.167 0.000 1.005 175 L CA -0.772 54.126 54.840 0.096 0.000 0.818 175 L CB 1.937 44.060 42.059 0.108 0.000 1.259 175 L HN 0.614 nan 8.230 nan 0.000 0.418 176 V N 6.237 126.192 119.914 0.068 0.000 2.384 176 V HA 0.476 4.597 4.120 0.001 0.000 0.287 176 V C 0.003 176.060 176.094 -0.063 0.000 1.020 176 V CA -0.358 61.968 62.300 0.043 0.000 0.850 176 V CB 1.361 33.224 31.823 0.067 0.000 0.987 176 V HN 0.796 nan 8.190 nan 0.000 0.436 177 M N 6.473 125.973 119.600 -0.168 0.000 2.149 177 M HA 0.602 5.083 4.480 0.001 0.000 0.342 177 M C -0.860 175.383 176.300 -0.096 0.000 1.068 177 M CA -0.026 55.032 55.300 -0.404 0.000 0.991 177 M CB 1.555 33.597 32.600 -0.930 0.000 1.596 177 M HN 0.413 nan 8.290 nan 0.000 0.439 178 I N 2.105 122.757 120.570 0.137 0.000 2.436 178 I HA 0.396 4.567 4.170 0.001 0.000 0.289 178 I C -0.486 175.875 176.117 0.407 0.000 1.010 178 I CA -0.520 60.921 61.300 0.235 0.000 1.098 178 I CB 1.834 39.929 38.000 0.159 0.000 1.266 178 I HN 0.690 nan 8.210 nan 0.000 0.434 179 E N 6.483 126.899 120.200 0.360 0.000 2.176 179 E HA 0.275 4.626 4.350 0.001 0.000 0.267 179 E C -0.903 175.819 176.600 0.204 0.000 0.893 179 E CA -0.882 55.684 56.400 0.277 0.000 0.761 179 E CB 1.719 31.561 29.700 0.235 0.000 1.133 179 E HN 0.419 nan 8.360 nan 0.000 0.409 180 K N 5.337 125.810 120.400 0.123 0.000 2.312 180 K HA 0.228 4.549 4.320 0.001 0.000 0.287 180 K C -0.371 176.141 176.600 -0.148 0.000 1.062 180 K CA -0.334 55.884 56.287 -0.116 0.000 0.934 180 K CB 0.485 32.930 32.500 -0.091 0.000 1.027 180 K HN 0.510 nan 8.250 nan 0.000 0.478 181 L N 0.000 121.083 121.223 -0.233 0.000 2.949 181 L HA 0.000 4.341 4.340 0.001 0.000 0.249 181 L CA 0.000 54.750 54.840 -0.149 0.000 0.813 181 L CB 0.000 41.967 42.059 -0.154 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502