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 172l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNcFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRcALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.981 176.300 -0.531 0.000 1.140 1 M CA 0.000 54.973 55.300 -0.546 0.000 0.988 1 M CB 0.000 32.005 32.600 -0.992 0.000 1.302 2 N N 0.394 118.790 118.700 -0.508 0.000 3.283 2 N HA 0.495 5.234 4.740 -0.001 0.000 0.338 2 N C 0.033 175.340 175.510 -0.339 0.000 1.517 2 N CA -0.685 52.233 53.050 -0.221 0.000 0.733 2 N CB 0.837 39.320 38.487 -0.007 0.000 1.797 2 N HN 0.621 nan 8.380 nan 0.000 0.637 3 c N -1.105 117.514 118.600 0.033 0.000 2.413 3 c HA -0.044 4.526 4.570 -0.001 0.000 0.277 3 c C 2.267 176.285 174.090 -0.119 0.000 1.265 3 c CA 0.596 56.978 56.329 0.089 0.000 1.752 3 c CB -1.785 40.923 42.510 0.330 0.000 1.998 3 c HN 0.661 nan 8.230 nan 0.000 0.489 4 F N 2.068 121.816 119.950 -0.337 0.000 2.095 4 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 4 F C 2.400 177.828 175.800 -0.621 0.000 1.104 4 F CA 1.929 59.453 58.000 -0.793 0.000 1.232 4 F CB -0.447 38.243 39.000 -0.517 0.000 0.987 4 F HN 0.315 nan 8.300 nan 0.000 0.475 5 E N -0.012 119.933 120.200 -0.425 0.000 2.110 5 E HA -0.273 4.076 4.350 -0.001 0.000 0.193 5 E C 2.325 178.583 176.600 -0.569 0.000 0.988 5 E CA 1.468 57.573 56.400 -0.491 0.000 0.804 5 E CB -0.567 28.860 29.700 -0.454 0.000 0.745 5 E HN 0.535 nan 8.360 nan 0.000 0.458 6 M N 0.669 119.867 119.600 -0.670 0.000 2.132 6 M HA -0.137 4.343 4.480 -0.001 0.000 0.263 6 M C 1.926 177.978 176.300 -0.413 0.000 1.065 6 M CA 1.219 56.092 55.300 -0.711 0.000 1.122 6 M CB 0.130 32.329 32.600 -0.668 0.000 1.365 6 M HN 0.067 nan 8.290 nan 0.000 0.411 7 L N 0.172 121.131 121.223 -0.439 0.000 2.179 7 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 7 L C 2.566 179.193 176.870 -0.405 0.000 1.096 7 L CA 1.342 55.969 54.840 -0.355 0.000 0.779 7 L CB -1.374 40.462 42.059 -0.373 0.000 0.922 7 L HN 0.500 nan 8.230 nan 0.000 0.443 8 R N 0.448 120.564 120.500 -0.640 0.000 2.120 8 R HA -0.168 4.171 4.340 -0.001 0.000 0.234 8 R C 2.158 178.283 176.300 -0.291 0.000 1.123 8 R CA 1.445 57.201 56.100 -0.574 0.000 0.975 8 R CB -0.131 29.721 30.300 -0.747 0.000 0.866 8 R HN 0.280 nan 8.270 nan 0.000 0.446 9 I N 0.837 121.277 120.570 -0.217 0.000 2.333 9 I HA -0.181 3.989 4.170 -0.001 0.000 0.246 9 I C 1.577 177.693 176.117 -0.001 0.000 1.106 9 I CA 1.092 62.352 61.300 -0.066 0.000 1.411 9 I CB -0.142 37.890 38.000 0.053 0.000 1.082 9 I HN 0.118 nan 8.210 nan 0.000 0.420 10 D N 0.098 120.514 120.400 0.028 0.000 2.194 10 D HA -0.144 4.496 4.640 -0.001 0.000 0.204 10 D C 1.946 178.271 176.300 0.041 0.000 0.964 10 D CA 1.170 55.212 54.000 0.070 0.000 0.846 10 D CB 0.207 41.084 40.800 0.127 0.000 0.962 10 D HN 0.305 nan 8.370 nan 0.000 0.490 11 E N -0.758 119.445 120.200 0.005 0.000 2.332 11 E HA 0.323 4.673 4.350 -0.001 0.000 0.202 11 E C 0.181 176.775 176.600 -0.009 0.000 0.877 11 E CA 0.483 56.904 56.400 0.035 0.000 0.979 11 E CB 1.037 30.799 29.700 0.104 0.000 0.969 11 E HN 0.158 nan 8.360 nan 0.000 0.495 12 G N 0.775 109.530 108.800 -0.075 0.000 2.911 12 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.686 12 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.686 12 G C -1.459 173.373 174.900 -0.113 0.000 1.136 12 G CA -0.352 44.687 45.100 -0.102 0.000 0.764 12 G HN 0.222 nan 8.290 nan 0.000 0.626 13 L N 1.442 122.584 121.223 -0.134 0.000 2.307 13 L HA 0.983 5.323 4.340 -0.001 0.000 0.284 13 L C 0.147 176.978 176.870 -0.065 0.000 1.023 13 L CA -1.063 53.726 54.840 -0.086 0.000 0.810 13 L CB 1.572 43.560 42.059 -0.118 0.000 1.231 13 L HN 0.702 nan 8.230 nan 0.000 0.423 14 R N 4.067 124.558 120.500 -0.014 0.000 2.476 14 R HA 0.477 4.817 4.340 -0.001 0.000 0.305 14 R C 0.305 176.667 176.300 0.103 0.000 0.965 14 R CA -0.405 55.672 56.100 -0.038 0.000 0.867 14 R CB 1.503 31.625 30.300 -0.296 0.000 1.176 14 R HN 0.819 nan 8.270 nan 0.000 0.447 15 L N 1.784 123.054 121.223 0.079 0.000 2.529 15 L HA 0.218 4.558 4.340 -0.001 0.000 0.223 15 L C 0.072 177.005 176.870 0.105 0.000 1.113 15 L CA 0.691 55.587 54.840 0.093 0.000 0.861 15 L CB 0.052 42.148 42.059 0.060 0.000 1.012 15 L HN 0.314 nan 8.230 nan 0.000 0.461 16 K N 0.164 120.641 120.400 0.128 0.000 2.259 16 K HA 0.462 4.781 4.320 -0.001 0.000 0.252 16 K C -0.391 176.345 176.600 0.227 0.000 0.936 16 K CA -0.558 55.808 56.287 0.133 0.000 0.810 16 K CB 2.319 34.879 32.500 0.100 0.000 1.143 16 K HN -0.133 nan 8.250 nan 0.000 0.427 17 I N 4.260 124.931 120.570 0.167 0.000 2.826 17 I HA -0.112 4.057 4.170 -0.001 0.000 0.295 17 I C -0.250 176.034 176.117 0.279 0.000 1.213 17 I CA 0.602 62.005 61.300 0.172 0.000 1.436 17 I CB -0.113 37.910 38.000 0.039 0.000 1.348 17 I HN 0.558 nan 8.210 nan 0.000 0.570 18 Y N 4.610 125.020 120.300 0.183 0.000 2.634 18 Y HA 0.653 5.202 4.550 -0.001 0.000 0.340 18 Y C -1.022 175.003 175.900 0.208 0.000 1.058 18 Y CA -1.671 56.534 58.100 0.174 0.000 1.081 18 Y CB 0.821 39.347 38.460 0.110 0.000 1.295 18 Y HN 0.261 nan 8.280 nan 0.000 0.487 19 K N 2.107 122.592 120.400 0.140 0.000 2.156 19 K HA 0.226 4.546 4.320 -0.001 0.000 0.271 19 K C -0.896 175.708 176.600 0.007 0.000 0.995 19 K CA -0.763 55.480 56.287 -0.073 0.000 0.890 19 K CB 1.032 33.463 32.500 -0.114 0.000 1.073 19 K HN 0.856 nan 8.250 nan 0.000 0.454 20 D N 0.645 121.012 120.400 -0.054 0.000 2.376 20 D HA -0.001 4.639 4.640 -0.001 0.000 0.268 20 D C 0.878 177.206 176.300 0.046 0.000 1.252 20 D CA -0.318 53.731 54.000 0.083 0.000 1.041 20 D CB -0.152 40.704 40.800 0.093 0.000 1.109 20 D HN 0.425 nan 8.370 nan 0.000 0.552 21 T N -0.794 113.802 114.554 0.069 0.000 2.685 21 T HA -0.220 4.130 4.350 -0.001 0.000 0.268 21 T C 1.322 176.006 174.700 -0.027 0.000 1.034 21 T CA 1.764 63.883 62.100 0.032 0.000 1.149 21 T CB -0.412 68.486 68.868 0.050 0.000 0.860 21 T HN 0.506 nan 8.240 nan 0.000 0.449 22 E N 0.363 120.532 120.200 -0.051 0.000 2.502 22 E HA 0.262 4.612 4.350 -0.001 0.000 0.194 22 E C 1.546 177.890 176.600 -0.427 0.000 1.062 22 E CA 0.207 56.499 56.400 -0.179 0.000 0.867 22 E CB 0.009 29.649 29.700 -0.098 0.000 0.888 22 E HN 0.642 nan 8.360 nan 0.000 0.510 23 G N 0.727 109.318 108.800 -0.347 0.000 2.176 23 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.232 23 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.232 23 G C -0.205 174.342 174.900 -0.589 0.000 0.986 23 G CA -0.165 44.665 45.100 -0.449 0.000 0.643 23 G HN 0.212 nan 8.290 nan 0.000 0.522 24 Y N -0.044 120.102 120.300 -0.258 0.000 2.301 24 Y HA 0.616 5.165 4.550 -0.001 0.000 0.325 24 Y C 0.746 176.439 175.900 -0.344 0.000 1.203 24 Y CA -1.269 56.649 58.100 -0.303 0.000 1.255 24 Y CB 0.446 38.804 38.460 -0.169 0.000 1.232 24 Y HN 0.131 nan 8.280 nan 0.000 0.501 25 Y N 1.503 121.831 120.300 0.047 0.000 2.544 25 Y HA 0.277 4.826 4.550 -0.001 0.000 0.330 25 Y C 0.532 176.343 175.900 -0.148 0.000 1.136 25 Y CA -0.158 57.902 58.100 -0.066 0.000 1.417 25 Y CB 0.260 38.709 38.460 -0.018 0.000 1.229 25 Y HN 0.577 nan 8.280 nan 0.000 0.532 26 T N 4.348 118.788 114.554 -0.189 0.000 2.841 26 T HA 0.741 5.090 4.350 -0.001 0.000 0.296 26 T C -1.163 173.338 174.700 -0.331 0.000 1.166 26 T CA -0.734 61.154 62.100 -0.354 0.000 1.007 26 T CB 2.160 70.613 68.868 -0.692 0.000 1.253 26 T HN 0.530 nan 8.240 nan 0.000 0.511 27 I N -0.857 119.735 120.570 0.037 0.000 3.099 27 I HA 0.528 4.698 4.170 -0.001 0.000 0.308 27 I C 0.524 176.895 176.117 0.424 0.000 1.405 27 I CA 0.271 61.774 61.300 0.338 0.000 0.953 27 I CB 1.555 39.689 38.000 0.224 0.000 1.324 27 I HN 0.940 nan 8.210 nan 0.000 0.495 28 G N 3.785 112.809 108.800 0.374 0.000 2.583 28 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.292 28 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.292 28 G C -0.115 174.976 174.900 0.317 0.000 1.203 28 G CA 0.271 45.559 45.100 0.313 0.000 0.987 28 G HN 0.721 nan 8.290 nan 0.000 0.554 29 I N 2.841 123.617 120.570 0.343 0.000 2.257 29 I HA 0.419 4.589 4.170 -0.001 0.000 0.290 29 I C 1.533 177.900 176.117 0.418 0.000 1.137 29 I CA 0.712 62.196 61.300 0.306 0.000 1.255 29 I CB -0.080 38.062 38.000 0.237 0.000 1.485 29 I HN 1.722 nan 8.210 nan 0.000 0.534 30 G N 3.754 112.793 108.800 0.399 0.000 2.283 30 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.280 30 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.280 30 G C 0.177 175.202 174.900 0.208 0.000 1.029 30 G CA 0.195 45.488 45.100 0.321 0.000 0.840 30 G HN 0.804 nan 8.290 nan 0.000 0.505 31 H N -0.572 118.607 119.070 0.182 0.000 2.934 31 H HA 0.508 5.063 4.556 -0.001 0.000 0.273 31 H C 0.634 175.984 175.328 0.037 0.000 1.121 31 H CA -0.764 55.349 56.048 0.109 0.000 1.451 31 H CB 0.499 30.349 29.762 0.147 0.000 1.469 31 H HN 0.349 nan 8.280 nan 0.000 0.476 32 L N 5.849 126.797 121.223 -0.459 0.000 2.410 32 L HA 0.082 4.422 4.340 -0.001 0.000 0.273 32 L C -0.083 176.647 176.870 -0.233 0.000 1.144 32 L CA 0.380 55.047 54.840 -0.287 0.000 0.863 32 L CB 0.325 42.207 42.059 -0.295 0.000 1.140 32 L HN 0.849 nan 8.230 nan 0.000 0.463 33 L N 2.997 124.199 121.223 -0.035 0.000 2.200 33 L HA 0.244 4.584 4.340 -0.001 0.000 0.200 33 L C 0.781 177.668 176.870 0.027 0.000 1.072 33 L CA 0.891 55.763 54.840 0.054 0.000 0.787 33 L CB -0.061 42.061 42.059 0.105 0.000 0.957 33 L HN 0.813 nan 8.230 nan 0.000 0.459 34 T N -1.855 112.722 114.554 0.038 0.000 2.893 34 T HA 0.172 4.522 4.350 -0.001 0.000 0.337 34 T C -0.630 174.102 174.700 0.053 0.000 1.587 34 T CA -0.750 61.370 62.100 0.033 0.000 1.066 34 T CB 1.322 70.237 68.868 0.078 0.000 1.414 34 T HN 0.023 nan 8.240 nan 0.000 0.488 35 K N 1.578 121.982 120.400 0.007 0.000 2.404 35 K HA 0.178 4.497 4.320 -0.001 0.000 0.194 35 K C 1.038 177.750 176.600 0.187 0.000 1.023 35 K CA -0.095 56.241 56.287 0.082 0.000 1.094 35 K CB 0.246 32.691 32.500 -0.090 0.000 0.841 35 K HN 0.567 nan 8.250 nan 0.000 0.523 36 S N 2.428 118.212 115.700 0.141 0.000 2.565 36 S HA 0.175 4.644 4.470 -0.001 0.000 0.276 36 S C -1.781 172.923 174.600 0.173 0.000 1.326 36 S CA -1.088 57.191 58.200 0.131 0.000 1.045 36 S CB 1.009 64.270 63.200 0.102 0.000 0.918 36 S HN -0.076 nan 8.310 nan 0.000 0.505 37 P HA 0.149 nan 4.420 nan 0.000 0.249 37 P C -0.056 177.392 177.300 0.247 0.000 1.241 37 P CA 0.103 63.275 63.100 0.120 0.000 0.781 37 P CB -0.067 31.659 31.700 0.044 0.000 1.088 38 S N 0.381 116.223 115.700 0.237 0.000 2.438 38 S HA 0.237 4.707 4.470 -0.001 0.000 0.293 38 S C 1.029 175.678 174.600 0.082 0.000 1.141 38 S CA -0.700 57.600 58.200 0.167 0.000 1.080 38 S CB 0.305 63.551 63.200 0.077 0.000 0.978 38 S HN -0.111 nan 8.310 nan 0.000 0.479 39 L N 6.487 127.661 121.223 -0.081 0.000 2.042 39 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 39 L C 1.537 178.242 176.870 -0.276 0.000 1.076 39 L CA 2.159 56.705 54.840 -0.489 0.000 0.749 39 L CB -0.885 40.947 42.059 -0.378 0.000 0.893 39 L HN 0.767 nan 8.230 nan 0.000 0.432 40 N N 0.044 118.672 118.700 -0.120 0.000 2.120 40 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 40 N C 1.878 177.356 175.510 -0.054 0.000 1.024 40 N CA 1.486 54.492 53.050 -0.073 0.000 0.852 40 N CB -0.569 37.897 38.487 -0.034 0.000 1.003 40 N HN 0.491 nan 8.380 nan 0.000 0.424 41 A N 0.873 123.677 122.820 -0.028 0.000 1.933 41 A HA 0.031 4.351 4.320 -0.001 0.000 0.218 41 A C 2.318 179.897 177.584 -0.009 0.000 1.175 41 A CA 1.706 53.743 52.037 0.000 0.000 0.628 41 A CB -1.051 17.970 19.000 0.036 0.000 0.814 41 A HN 0.342 nan 8.150 nan 0.000 0.444 42 A N -0.071 122.718 122.820 -0.051 0.000 1.858 42 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 42 A C 2.105 179.649 177.584 -0.068 0.000 1.190 42 A CA 1.986 53.984 52.037 -0.066 0.000 0.617 42 A CB -0.512 18.345 19.000 -0.239 0.000 0.827 42 A HN 0.514 nan 8.150 nan 0.000 0.443 43 K N 0.441 120.777 120.400 -0.106 0.000 2.103 43 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 43 K C 2.336 178.919 176.600 -0.029 0.000 1.048 43 K CA 1.699 57.948 56.287 -0.063 0.000 0.930 43 K CB -0.204 32.255 32.500 -0.067 0.000 0.716 43 K HN 0.627 nan 8.250 nan 0.000 0.444 44 S N 1.273 116.959 115.700 -0.024 0.000 2.370 44 S HA -0.159 4.311 4.470 -0.001 0.000 0.226 44 S C 1.723 176.325 174.600 0.003 0.000 1.033 44 S CA 1.004 59.199 58.200 -0.008 0.000 1.011 44 S CB -0.242 62.955 63.200 -0.004 0.000 0.852 44 S HN 0.214 nan 8.310 nan 0.000 0.457 45 E N 1.022 121.229 120.200 0.011 0.000 2.106 45 E HA -0.020 4.330 4.350 -0.001 0.000 0.192 45 E C 2.019 178.639 176.600 0.032 0.000 0.984 45 E CA 0.525 56.941 56.400 0.027 0.000 0.806 45 E CB -0.462 29.263 29.700 0.041 0.000 0.750 45 E HN 0.412 nan 8.360 nan 0.000 0.458 46 L N 1.908 123.147 121.223 0.027 0.000 1.994 46 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 46 L C 1.563 178.441 176.870 0.013 0.000 1.071 46 L CA 1.934 56.791 54.840 0.027 0.000 0.745 46 L CB -0.582 41.490 42.059 0.022 0.000 0.892 46 L HN -0.061 nan 8.230 nan 0.000 0.431 47 D N -0.340 120.064 120.400 0.006 0.000 2.158 47 D HA -0.236 4.404 4.640 -0.001 0.000 0.197 47 D C 2.159 178.461 176.300 0.003 0.000 0.995 47 D CA 1.276 55.277 54.000 0.002 0.000 0.846 47 D CB -0.101 40.698 40.800 -0.002 0.000 0.941 47 D HN 0.395 nan 8.370 nan 0.000 0.456 48 K N 0.289 120.693 120.400 0.007 0.000 2.026 48 K HA -0.064 4.256 4.320 -0.001 0.000 0.208 48 K C 2.106 178.710 176.600 0.008 0.000 1.048 48 K CA 1.163 57.455 56.287 0.008 0.000 0.929 48 K CB -0.040 32.467 32.500 0.013 0.000 0.713 48 K HN 0.039 nan 8.250 nan 0.000 0.439 49 A N 1.028 123.855 122.820 0.012 0.000 1.898 49 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 49 A C 1.936 179.513 177.584 -0.011 0.000 1.181 49 A CA 1.193 53.233 52.037 0.004 0.000 0.620 49 A CB -0.308 18.698 19.000 0.011 0.000 0.819 49 A HN 0.135 nan 8.150 nan 0.000 0.442 50 I N -1.330 119.235 120.570 -0.009 0.000 2.235 50 I HA 0.087 4.256 4.170 -0.001 0.000 0.241 50 I C 1.940 178.051 176.117 -0.010 0.000 1.085 50 I CA 1.467 62.759 61.300 -0.013 0.000 1.378 50 I CB -1.585 36.410 38.000 -0.008 0.000 1.076 50 I HN 0.588 nan 8.210 nan 0.000 0.415 51 G N 1.130 109.926 108.800 -0.006 0.000 2.145 51 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.176 51 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.176 51 G C 0.454 175.351 174.900 -0.005 0.000 1.013 51 G CA 0.209 45.306 45.100 -0.005 0.000 0.689 51 G HN 0.422 nan 8.290 nan 0.000 0.506 52 R N -0.665 119.833 120.500 -0.004 0.000 2.747 52 R HA 0.275 4.615 4.340 -0.001 0.000 0.272 52 R C -1.269 175.029 176.300 -0.003 0.000 1.032 52 R CA -0.829 55.269 56.100 -0.004 0.000 0.896 52 R CB 0.410 30.707 30.300 -0.005 0.000 1.253 52 R HN 0.132 nan 8.270 nan 0.000 0.461 53 N N 0.682 119.380 118.700 -0.004 0.000 2.402 53 N HA 0.152 4.892 4.740 -0.001 0.000 0.252 53 N C 0.071 175.579 175.510 -0.003 0.000 1.118 53 N CA -0.179 52.869 53.050 -0.004 0.000 0.945 53 N CB 0.731 39.215 38.487 -0.004 0.000 1.147 53 N HN 0.428 nan 8.380 nan 0.000 0.495 54 C N 1.042 120.340 119.300 -0.002 0.000 2.964 54 C HA 0.176 4.636 4.460 -0.001 0.000 0.358 54 C C 1.259 176.248 174.990 -0.001 0.000 1.289 54 C CA -0.375 58.643 59.018 0.000 0.000 1.856 54 C CB -1.023 26.720 27.740 0.004 0.000 2.488 54 C HN 0.865 nan 8.230 nan 0.000 0.604 55 N N 0.430 119.126 118.700 -0.006 0.000 2.747 55 N HA -0.122 4.618 4.740 -0.001 0.000 0.249 55 N C 0.715 176.220 175.510 -0.010 0.000 1.107 55 N CA 1.470 54.514 53.050 -0.011 0.000 0.707 55 N CB -1.332 37.150 38.487 -0.008 0.000 1.054 55 N HN 1.040 nan 8.380 nan 0.000 0.555 56 G N -2.590 106.206 108.800 -0.008 0.000 2.143 56 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.248 56 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.248 56 G C -0.192 174.725 174.900 0.027 0.000 0.991 56 G CA 0.323 45.423 45.100 0.001 0.000 0.689 56 G HN 0.950 nan 8.290 nan 0.000 0.522 57 V N 1.333 121.263 119.914 0.026 0.000 2.623 57 V HA 0.719 4.838 4.120 -0.001 0.000 0.304 57 V C 0.341 176.454 176.094 0.031 0.000 1.054 57 V CA -0.407 61.914 62.300 0.035 0.000 0.882 57 V CB 1.842 33.680 31.823 0.025 0.000 1.002 57 V HN 0.732 nan 8.190 nan 0.000 0.424 58 I N 1.565 122.160 120.570 0.042 0.000 3.067 58 I HA 0.908 5.078 4.170 -0.001 0.000 0.312 58 I C 0.378 176.512 176.117 0.029 0.000 1.073 58 I CA -0.587 60.732 61.300 0.032 0.000 1.016 58 I CB 2.444 40.466 38.000 0.037 0.000 1.227 58 I HN 0.640 nan 8.210 nan 0.000 0.456 59 T N -0.933 113.629 114.554 0.014 0.000 2.881 59 T HA 0.293 4.643 4.350 -0.001 0.000 0.278 59 T C 0.784 175.488 174.700 0.007 0.000 0.982 59 T CA -0.473 61.631 62.100 0.007 0.000 0.989 59 T CB 1.627 70.490 68.868 -0.009 0.000 1.058 59 T HN 0.902 nan 8.240 nan 0.000 0.529 60 K N 0.287 120.688 120.400 0.002 0.000 2.063 60 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 60 K C 1.433 177.977 176.600 -0.094 0.000 1.048 60 K CA 2.091 58.378 56.287 0.000 0.000 0.928 60 K CB -0.455 32.051 32.500 0.009 0.000 0.713 60 K HN 0.681 nan 8.250 nan 0.000 0.442 61 D N 0.502 120.844 120.400 -0.097 0.000 2.149 61 D HA -0.151 4.489 4.640 -0.001 0.000 0.198 61 D C 1.619 177.844 176.300 -0.124 0.000 0.990 61 D CA 1.344 55.261 54.000 -0.139 0.000 0.839 61 D CB 0.030 40.770 40.800 -0.099 0.000 0.948 61 D HN 0.379 nan 8.370 nan 0.000 0.460 62 E N 0.230 120.389 120.200 -0.067 0.000 2.072 62 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 62 E C 2.140 178.722 176.600 -0.030 0.000 0.985 62 E CA 0.889 57.263 56.400 -0.044 0.000 0.801 62 E CB -0.094 29.594 29.700 -0.020 0.000 0.750 62 E HN 0.245 nan 8.360 nan 0.000 0.452 63 A N 1.433 124.254 122.820 0.001 0.000 1.972 63 A HA -0.261 4.059 4.320 -0.001 0.000 0.219 63 A C 2.049 179.686 177.584 0.088 0.000 1.169 63 A CA 1.632 53.723 52.037 0.091 0.000 0.635 63 A CB -0.428 18.684 19.000 0.186 0.000 0.810 63 A HN 0.280 nan 8.150 nan 0.000 0.446 64 E N -0.499 119.595 120.200 -0.178 0.000 2.106 64 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 64 E C 1.893 178.457 176.600 -0.060 0.000 0.984 64 E CA 1.249 57.405 56.400 -0.407 0.000 0.806 64 E CB -0.051 29.056 29.700 -0.987 0.000 0.750 64 E HN 0.299 nan 8.360 nan 0.000 0.458 65 K N 0.887 121.248 120.400 -0.064 0.000 2.001 65 K HA -0.142 4.178 4.320 -0.001 0.000 0.214 65 K C 2.143 178.751 176.600 0.014 0.000 1.050 65 K CA 1.459 57.731 56.287 -0.024 0.000 0.934 65 K CB -0.741 31.733 32.500 -0.043 0.000 0.718 65 K HN 0.188 nan 8.250 nan 0.000 0.443 66 L N -0.536 120.680 121.223 -0.011 0.000 2.012 66 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 66 L C 2.349 179.290 176.870 0.119 0.000 1.073 66 L CA 1.558 56.347 54.840 -0.085 0.000 0.748 66 L CB -0.606 41.270 42.059 -0.306 0.000 0.891 66 L HN 0.122 nan 8.230 nan 0.000 0.431 67 F N 1.663 121.690 119.950 0.128 0.000 2.126 67 F HA -0.244 4.282 4.527 -0.001 0.000 0.299 67 F C 2.433 178.364 175.800 0.218 0.000 1.096 67 F CA 1.725 59.886 58.000 0.268 0.000 1.255 67 F CB -0.356 38.896 39.000 0.420 0.000 0.997 67 F HN 0.135 nan 8.300 nan 0.000 0.479 68 N N 0.532 119.327 118.700 0.158 0.000 2.223 68 N HA -0.192 4.547 4.740 -0.001 0.000 0.185 68 N C 1.767 177.260 175.510 -0.029 0.000 1.016 68 N CA 1.573 54.629 53.050 0.010 0.000 0.863 68 N CB -0.588 37.937 38.487 0.063 0.000 0.983 68 N HN 0.563 nan 8.380 nan 0.000 0.429 69 Q N 0.596 120.402 119.800 0.009 0.000 2.046 69 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 69 Q C 1.189 177.197 176.000 0.014 0.000 0.975 69 Q CA 1.089 56.901 55.803 0.015 0.000 0.836 69 Q CB -0.029 28.727 28.738 0.030 0.000 0.896 69 Q HN 0.294 nan 8.270 nan 0.000 0.428 70 D N 0.042 120.467 120.400 0.041 0.000 2.116 70 D HA -0.153 4.487 4.640 -0.001 0.000 0.193 70 D C 1.970 178.254 176.300 -0.025 0.000 0.998 70 D CA 1.155 55.169 54.000 0.023 0.000 0.836 70 D CB -0.243 40.635 40.800 0.130 0.000 0.951 70 D HN 0.059 nan 8.370 nan 0.000 0.449 71 V N 1.594 121.441 119.914 -0.112 0.000 2.343 71 V HA -0.205 3.915 4.120 -0.001 0.000 0.247 71 V C 1.942 178.021 176.094 -0.025 0.000 1.051 71 V CA 1.704 63.953 62.300 -0.085 0.000 1.036 71 V CB -0.439 31.225 31.823 -0.266 0.000 0.654 71 V HN 0.130 nan 8.190 nan 0.000 0.451 72 D N 0.669 121.050 120.400 -0.030 0.000 2.123 72 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 72 D C 2.260 178.543 176.300 -0.028 0.000 0.992 72 D CA 1.770 55.761 54.000 -0.016 0.000 0.833 72 D CB -0.189 40.608 40.800 -0.005 0.000 0.954 72 D HN 0.468 nan 8.370 nan 0.000 0.455 73 A N 1.391 124.192 122.820 -0.032 0.000 1.902 73 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 73 A C 2.386 179.933 177.584 -0.061 0.000 1.181 73 A CA 2.267 54.277 52.037 -0.046 0.000 0.623 73 A CB -0.681 18.288 19.000 -0.052 0.000 0.818 73 A HN 0.251 nan 8.150 nan 0.000 0.443 74 A N -0.576 122.212 122.820 -0.052 0.000 1.883 74 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 74 A C 2.229 179.767 177.584 -0.077 0.000 1.186 74 A CA 1.902 53.913 52.037 -0.043 0.000 0.624 74 A CB -0.977 18.058 19.000 0.058 0.000 0.822 74 A HN 0.426 nan 8.150 nan 0.000 0.444 75 V N -0.155 119.701 119.914 -0.097 0.000 2.427 75 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 75 V C 2.616 178.596 176.094 -0.190 0.000 1.051 75 V CA 2.162 64.334 62.300 -0.215 0.000 1.048 75 V CB -0.823 30.903 31.823 -0.160 0.000 0.666 75 V HN 0.514 nan 8.190 nan 0.000 0.456 76 R N 0.115 120.551 120.500 -0.106 0.000 2.081 76 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 76 R C 2.483 178.732 176.300 -0.084 0.000 1.131 76 R CA 1.548 57.599 56.100 -0.081 0.000 0.960 76 R CB -0.825 29.444 30.300 -0.052 0.000 0.856 76 R HN 0.595 nan 8.270 nan 0.000 0.436 77 G N 1.035 109.784 108.800 -0.084 0.000 2.418 77 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 77 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 77 G C 1.441 176.293 174.900 -0.081 0.000 1.158 77 G CA 0.551 45.608 45.100 -0.072 0.000 0.771 77 G HN 0.172 nan 8.290 nan 0.000 0.545 78 I N 0.440 120.936 120.570 -0.123 0.000 2.208 78 I HA -0.162 4.008 4.170 -0.001 0.000 0.245 78 I C 2.525 178.570 176.117 -0.120 0.000 1.097 78 I CA 0.828 62.044 61.300 -0.141 0.000 1.363 78 I CB -0.128 37.712 38.000 -0.265 0.000 1.051 78 I HN 0.124 nan 8.210 nan 0.000 0.413 79 L N -0.070 121.067 121.223 -0.142 0.000 2.376 79 L HA -0.089 4.251 4.340 -0.001 0.000 0.219 79 L C 2.043 178.889 176.870 -0.041 0.000 1.133 79 L CA 0.792 55.580 54.840 -0.086 0.000 0.816 79 L CB -0.368 41.642 42.059 -0.082 0.000 0.933 79 L HN 0.157 nan 8.230 nan 0.000 0.449 80 R N -0.295 120.179 120.500 -0.042 0.000 2.388 80 R HA 0.092 4.432 4.340 -0.001 0.000 0.247 80 R C 0.298 176.587 176.300 -0.019 0.000 0.931 80 R CA -0.129 55.956 56.100 -0.026 0.000 1.082 80 R CB 0.056 30.339 30.300 -0.028 0.000 1.135 80 R HN 0.128 nan 8.270 nan 0.000 0.525 81 N N 0.464 119.153 118.700 -0.019 0.000 2.518 81 N HA 0.147 4.887 4.740 -0.001 0.000 0.254 81 N C 0.382 175.894 175.510 0.005 0.000 0.979 81 N CA -0.008 53.038 53.050 -0.008 0.000 0.930 81 N CB 1.689 40.170 38.487 -0.011 0.000 1.152 81 N HN 0.021 nan 8.380 nan 0.000 0.505 82 A N 4.656 127.481 122.820 0.007 0.000 1.917 82 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 82 A C 1.930 179.526 177.584 0.020 0.000 1.182 82 A CA 1.348 53.392 52.037 0.013 0.000 0.633 82 A CB -0.124 18.881 19.000 0.009 0.000 0.819 82 A HN 0.701 nan 8.150 nan 0.000 0.448 83 K N -0.755 119.658 120.400 0.021 0.000 2.167 83 K HA 0.100 4.420 4.320 -0.001 0.000 0.203 83 K C 1.759 178.383 176.600 0.041 0.000 1.052 83 K CA 0.918 57.222 56.287 0.028 0.000 0.956 83 K CB -0.197 32.321 32.500 0.030 0.000 0.735 83 K HN 0.529 nan 8.250 nan 0.000 0.451 84 L N 0.585 121.832 121.223 0.040 0.000 2.249 84 L HA -0.006 4.334 4.340 -0.001 0.000 0.207 84 L C 2.525 179.445 176.870 0.083 0.000 1.090 84 L CA 0.450 55.326 54.840 0.059 0.000 0.802 84 L CB -0.331 41.754 42.059 0.043 0.000 0.947 84 L HN 0.085 nan 8.230 nan 0.000 0.453 85 K N 1.024 121.458 120.400 0.056 0.000 2.015 85 K HA -0.210 4.109 4.320 -0.001 0.000 0.216 85 K C -0.547 176.125 176.600 0.120 0.000 1.052 85 K CA 2.164 58.495 56.287 0.075 0.000 0.937 85 K CB -0.915 31.610 32.500 0.042 0.000 0.719 85 K HN 0.186 nan 8.250 nan 0.000 0.446 86 P HA -0.088 nan 4.420 nan 0.000 0.220 86 P C 1.488 178.846 177.300 0.095 0.000 1.148 86 P CA 0.959 64.108 63.100 0.081 0.000 0.803 86 P CB -0.024 31.706 31.700 0.049 0.000 0.782 87 V N -0.860 119.119 119.914 0.110 0.000 2.283 87 V HA -0.245 3.875 4.120 -0.001 0.000 0.243 87 V C 2.551 178.742 176.094 0.163 0.000 1.039 87 V CA 1.659 64.028 62.300 0.116 0.000 1.016 87 V CB -1.767 30.118 31.823 0.103 0.000 0.650 87 V HN -0.026 nan 8.190 nan 0.000 0.449 88 Y N 1.526 121.868 120.300 0.070 0.000 2.165 88 Y HA -0.286 4.263 4.550 -0.001 0.000 0.286 88 Y C 2.335 178.276 175.900 0.068 0.000 1.155 88 Y CA 2.147 60.293 58.100 0.077 0.000 1.164 88 Y CB -0.363 38.135 38.460 0.063 0.000 0.978 88 Y HN 0.282 nan 8.280 nan 0.000 0.513 89 D N -0.763 119.772 120.400 0.226 0.000 2.149 89 D HA -0.178 4.461 4.640 -0.001 0.000 0.198 89 D C 2.409 178.724 176.300 0.025 0.000 0.990 89 D CA 1.747 55.819 54.000 0.121 0.000 0.839 89 D CB -0.369 40.506 40.800 0.125 0.000 0.948 89 D HN 0.480 nan 8.370 nan 0.000 0.460 90 S N -0.844 114.885 115.700 0.047 0.000 2.496 90 S HA 0.042 4.512 4.470 -0.001 0.000 0.224 90 S C 0.971 175.605 174.600 0.057 0.000 0.996 90 S CA -0.162 58.067 58.200 0.049 0.000 0.927 90 S CB -0.133 63.107 63.200 0.067 0.000 0.774 90 S HN 0.087 nan 8.310 nan 0.000 0.524 91 L N 2.488 123.717 121.223 0.010 0.000 2.421 91 L HA 0.430 4.769 4.340 -0.001 0.000 0.263 91 L C 0.217 177.033 176.870 -0.090 0.000 1.122 91 L CA -0.938 53.910 54.840 0.014 0.000 0.804 91 L CB 0.504 42.563 42.059 0.001 0.000 1.150 91 L HN 0.336 nan 8.230 nan 0.000 0.457 92 D N 0.360 120.706 120.400 -0.090 0.000 2.377 92 D HA 0.289 4.929 4.640 -0.001 0.000 0.245 92 D C 0.898 177.101 176.300 -0.161 0.000 1.196 92 D CA -0.117 53.810 54.000 -0.123 0.000 0.962 92 D CB 0.943 41.661 40.800 -0.137 0.000 1.127 92 D HN 0.540 nan 8.370 nan 0.000 0.471 93 A N 0.363 123.105 122.820 -0.130 0.000 1.908 93 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 93 A C 2.154 179.662 177.584 -0.126 0.000 1.181 93 A CA 1.723 53.703 52.037 -0.096 0.000 0.627 93 A CB -1.143 17.843 19.000 -0.023 0.000 0.818 93 A HN 0.446 nan 8.150 nan 0.000 0.445 94 V N 0.092 119.854 119.914 -0.254 0.000 2.261 94 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 94 V C 2.604 178.419 176.094 -0.465 0.000 1.047 94 V CA 2.262 64.236 62.300 -0.543 0.000 1.015 94 V CB -0.869 30.422 31.823 -0.887 0.000 0.642 94 V HN 0.539 nan 8.190 nan 0.000 0.446 95 R N -0.312 119.970 120.500 -0.364 0.000 2.120 95 R HA -0.125 4.215 4.340 -0.001 0.000 0.234 95 R C 2.493 178.727 176.300 -0.110 0.000 1.123 95 R CA 1.237 57.183 56.100 -0.258 0.000 0.975 95 R CB -0.356 29.843 30.300 -0.168 0.000 0.866 95 R HN 0.486 nan 8.270 nan 0.000 0.446 96 R N -0.113 120.322 120.500 -0.109 0.000 2.092 96 R HA -0.074 4.266 4.340 -0.001 0.000 0.231 96 R C 2.393 178.718 176.300 0.041 0.000 1.119 96 R CA 1.271 57.347 56.100 -0.040 0.000 0.970 96 R CB -0.315 29.889 30.300 -0.160 0.000 0.864 96 R HN 0.230 nan 8.270 nan 0.000 0.440 97 c N -0.006 118.588 118.600 -0.011 0.000 2.425 97 c HA -0.087 4.483 4.570 -0.001 0.000 0.277 97 c C 2.881 176.948 174.090 -0.039 0.000 1.280 97 c CA 0.854 57.214 56.329 0.051 0.000 1.744 97 c CB -0.869 41.764 42.510 0.205 0.000 1.989 97 c HN 0.598 nan 8.230 nan 0.000 0.491 98 A N -0.131 122.553 122.820 -0.226 0.000 1.902 98 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 98 A C 2.021 179.466 177.584 -0.232 0.000 1.181 98 A CA 1.593 53.373 52.037 -0.430 0.000 0.623 98 A CB -0.639 17.623 19.000 -1.231 0.000 0.818 98 A HN 0.498 nan 8.150 nan 0.000 0.443 99 L N -0.313 120.918 121.223 0.012 0.000 2.083 99 L HA -0.090 4.250 4.340 -0.001 0.000 0.209 99 L C 2.211 179.181 176.870 0.167 0.000 1.083 99 L CA 1.595 56.606 54.840 0.285 0.000 0.752 99 L CB -0.318 41.964 42.059 0.373 0.000 0.899 99 L HN 0.429 nan 8.230 nan 0.000 0.433 100 I N -0.551 120.103 120.570 0.139 0.000 2.315 100 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 100 I C 2.322 178.501 176.117 0.103 0.000 1.117 100 I CA 1.067 62.450 61.300 0.138 0.000 1.404 100 I CB -0.459 37.605 38.000 0.106 0.000 1.071 100 I HN 0.415 nan 8.210 nan 0.000 0.419 101 N N 1.264 119.975 118.700 0.018 0.000 2.069 101 N HA -0.207 4.532 4.740 -0.001 0.000 0.191 101 N C 1.923 177.496 175.510 0.104 0.000 1.031 101 N CA 1.821 54.878 53.050 0.013 0.000 0.852 101 N CB -0.101 38.396 38.487 0.016 0.000 1.018 101 N HN 0.277 nan 8.380 nan 0.000 0.423 102 M N -0.216 119.417 119.600 0.056 0.000 2.117 102 M HA -0.118 4.362 4.480 -0.001 0.000 0.262 102 M C 2.187 178.488 176.300 0.001 0.000 1.065 102 M CA 0.947 56.211 55.300 -0.062 0.000 1.114 102 M CB -0.089 32.380 32.600 -0.220 0.000 1.361 102 M HN -0.061 nan 8.290 nan 0.000 0.408 103 V N -0.157 119.812 119.914 0.092 0.000 2.332 103 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 103 V C 2.105 178.304 176.094 0.175 0.000 1.055 103 V CA 1.884 64.254 62.300 0.116 0.000 1.038 103 V CB -0.742 31.169 31.823 0.145 0.000 0.651 103 V HN 0.284 nan 8.190 nan 0.000 0.450 104 F N 0.139 120.102 119.950 0.022 0.000 2.161 104 F HA -0.198 4.328 4.527 -0.001 0.000 0.300 104 F C 2.554 178.384 175.800 0.050 0.000 1.089 104 F CA 1.925 59.952 58.000 0.044 0.000 1.282 104 F CB -0.569 38.482 39.000 0.086 0.000 1.010 104 F HN 0.168 nan 8.300 nan 0.000 0.485 105 Q N 0.025 119.977 119.800 0.253 0.000 1.994 105 Q HA -0.175 4.165 4.340 -0.001 0.000 0.198 105 Q C 1.777 177.838 176.000 0.102 0.000 0.976 105 Q CA 1.955 57.861 55.803 0.172 0.000 0.828 105 Q CB -0.046 28.798 28.738 0.177 0.000 0.894 105 Q HN 0.489 nan 8.270 nan 0.000 0.432 106 M N -1.854 117.772 119.600 0.043 0.000 2.346 106 M HA 0.434 4.913 4.480 -0.001 0.000 0.280 106 M C 0.407 176.724 176.300 0.029 0.000 1.075 106 M CA 0.218 55.539 55.300 0.035 0.000 0.989 106 M CB 1.249 33.854 32.600 0.009 0.000 1.447 106 M HN 0.141 nan 8.290 nan 0.000 0.511 107 G N 1.772 110.584 108.800 0.021 0.000 2.755 107 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.686 107 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.686 107 G C -0.011 174.897 174.900 0.014 0.000 1.427 107 G CA 0.120 45.222 45.100 0.005 0.000 0.873 107 G HN 0.597 nan 8.290 nan 0.000 0.580 108 E N -0.507 119.694 120.200 0.002 0.000 2.070 108 E HA -0.183 4.166 4.350 -0.001 0.000 0.197 108 E C 2.636 179.249 176.600 0.022 0.000 1.004 108 E CA 2.232 58.637 56.400 0.007 0.000 0.805 108 E CB -0.163 29.530 29.700 -0.012 0.000 0.744 108 E HN 0.630 nan 8.360 nan 0.000 0.451 109 T N -0.508 114.056 114.554 0.016 0.000 2.746 109 T HA -0.109 4.241 4.350 -0.001 0.000 0.267 109 T C 1.652 176.379 174.700 0.045 0.000 1.039 109 T CA 1.091 63.204 62.100 0.022 0.000 1.142 109 T CB -0.518 68.355 68.868 0.009 0.000 0.866 109 T HN 0.406 nan 8.240 nan 0.000 0.444 110 G N 1.069 109.904 108.800 0.058 0.000 2.418 110 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 110 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 110 G C 1.672 176.710 174.900 0.230 0.000 1.158 110 G CA 0.957 46.121 45.100 0.105 0.000 0.771 110 G HN 0.456 nan 8.290 nan 0.000 0.545 111 V N 1.542 121.563 119.914 0.177 0.000 2.427 111 V HA -0.075 4.045 4.120 -0.001 0.000 0.248 111 V C 3.282 179.542 176.094 0.276 0.000 1.051 111 V CA 1.696 64.125 62.300 0.216 0.000 1.048 111 V CB -0.858 30.983 31.823 0.028 0.000 0.666 111 V HN 0.455 nan 8.190 nan 0.000 0.456 112 A N 0.921 123.827 122.820 0.144 0.000 2.024 112 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 112 A C 2.371 180.011 177.584 0.094 0.000 1.164 112 A CA 1.778 53.875 52.037 0.100 0.000 0.643 112 A CB -1.076 17.954 19.000 0.050 0.000 0.806 112 A HN 0.549 nan 8.150 nan 0.000 0.451 113 G N -1.144 107.705 108.800 0.082 0.000 2.448 113 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.219 113 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.219 113 G C 0.656 175.465 174.900 -0.153 0.000 1.127 113 G CA 0.450 45.506 45.100 -0.074 0.000 0.766 113 G HN 0.454 nan 8.290 nan 0.000 0.552 114 F N 2.539 122.480 119.950 -0.014 0.000 2.798 114 F HA 0.181 4.707 4.527 -0.001 0.000 0.324 114 F C 2.124 177.913 175.800 -0.018 0.000 1.210 114 F CA 0.008 58.001 58.000 -0.011 0.000 1.379 114 F CB -0.941 38.044 39.000 -0.024 0.000 1.368 114 F HN -0.066 nan 8.300 nan 0.000 0.565 115 T N -0.576 114.020 114.554 0.070 0.000 2.602 115 T HA -0.339 4.011 4.350 -0.001 0.000 0.264 115 T C 2.023 176.747 174.700 0.040 0.000 1.085 115 T CA 2.115 64.239 62.100 0.040 0.000 1.164 115 T CB -0.172 68.698 68.868 0.003 0.000 0.860 115 T HN 0.408 nan 8.240 nan 0.000 0.442 116 N N 0.663 119.385 118.700 0.037 0.000 2.106 116 N HA -0.008 4.731 4.740 -0.001 0.000 0.188 116 N C 2.320 177.850 175.510 0.032 0.000 1.029 116 N CA 1.132 54.198 53.050 0.026 0.000 0.848 116 N CB -0.514 37.984 38.487 0.018 0.000 1.007 116 N HN 0.298 nan 8.380 nan 0.000 0.423 117 S N 1.695 117.443 115.700 0.080 0.000 2.359 117 S HA -0.033 4.437 4.470 -0.001 0.000 0.224 117 S C 2.205 176.793 174.600 -0.019 0.000 1.035 117 S CA 0.777 59.007 58.200 0.049 0.000 1.018 117 S CB -0.343 62.928 63.200 0.118 0.000 0.876 117 S HN 0.240 nan 8.310 nan 0.000 0.448 118 L N 1.044 122.278 121.223 0.017 0.000 2.042 118 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 118 L C 2.705 179.561 176.870 -0.024 0.000 1.076 118 L CA 1.589 56.420 54.840 -0.015 0.000 0.749 118 L CB -0.541 41.537 42.059 0.031 0.000 0.893 118 L HN 0.298 nan 8.230 nan 0.000 0.432 119 R N 0.512 121.003 120.500 -0.014 0.000 2.083 119 R HA -0.203 4.137 4.340 -0.001 0.000 0.237 119 R C 2.303 178.565 176.300 -0.065 0.000 1.137 119 R CA 1.751 57.833 56.100 -0.030 0.000 0.951 119 R CB -0.232 30.055 30.300 -0.022 0.000 0.851 119 R HN 0.243 nan 8.270 nan 0.000 0.434 120 M N 0.470 120.028 119.600 -0.070 0.000 2.159 120 M HA -0.153 4.327 4.480 -0.001 0.000 0.263 120 M C 2.209 178.404 176.300 -0.176 0.000 1.063 120 M CA 1.525 56.757 55.300 -0.114 0.000 1.110 120 M CB -0.154 32.396 32.600 -0.084 0.000 1.374 120 M HN 0.209 nan 8.290 nan 0.000 0.411 121 L N -0.353 120.797 121.223 -0.120 0.000 2.131 121 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 121 L C 2.646 179.463 176.870 -0.088 0.000 1.092 121 L CA 1.276 56.075 54.840 -0.068 0.000 0.759 121 L CB -0.622 41.404 42.059 -0.054 0.000 0.903 121 L HN 0.446 nan 8.230 nan 0.000 0.435 122 Q N -0.011 119.744 119.800 -0.076 0.000 2.369 122 Q HA -0.183 4.156 4.340 -0.001 0.000 0.206 122 Q C 1.682 177.610 176.000 -0.120 0.000 0.963 122 Q CA 0.996 56.769 55.803 -0.050 0.000 0.894 122 Q CB 0.229 28.958 28.738 -0.016 0.000 0.965 122 Q HN 0.573 nan 8.270 nan 0.000 0.475 123 Q N -0.140 119.536 119.800 -0.207 0.000 2.319 123 Q HA 0.074 4.413 4.340 -0.001 0.000 0.202 123 Q C -0.530 175.203 176.000 -0.445 0.000 0.896 123 Q CA 0.050 55.704 55.803 -0.247 0.000 0.942 123 Q CB 0.600 29.223 28.738 -0.192 0.000 1.083 123 Q HN 0.216 nan 8.270 nan 0.000 0.510 124 K N 0.595 120.497 120.400 -0.830 0.000 3.129 124 K HA -0.201 4.118 4.320 -0.001 0.000 0.273 124 K C -0.789 174.953 176.600 -1.430 0.000 1.123 124 K CA 0.601 55.849 56.287 -1.731 0.000 0.800 124 K CB -1.450 30.415 32.500 -1.058 0.000 1.238 124 K HN 0.294 nan 8.250 nan 0.000 0.492 125 R N 0.191 120.194 120.500 -0.829 0.000 3.956 125 R HA 0.108 4.448 4.340 -0.001 0.000 0.237 125 R C 0.434 176.601 176.300 -0.221 0.000 1.552 125 R CA -0.450 55.398 56.100 -0.421 0.000 1.529 125 R CB -0.326 29.837 30.300 -0.229 0.000 1.376 125 R HN 0.285 nan 8.270 nan 0.000 0.733 126 W N 1.179 122.478 121.300 -0.003 0.000 2.318 126 W HA -0.206 4.454 4.660 -0.000 0.000 0.313 126 W C 1.354 177.881 176.519 0.014 0.000 1.221 126 W CA 0.686 58.038 57.345 0.011 0.000 1.266 126 W CB -0.251 29.225 29.460 0.027 0.000 1.150 126 W HN 0.338 nan 8.180 nan 0.000 0.496 127 D N 0.521 121.037 120.400 0.192 0.000 2.084 127 D HA -0.161 4.479 4.640 -0.001 0.000 0.196 127 D C 1.767 178.107 176.300 0.068 0.000 0.985 127 D CA 1.678 55.747 54.000 0.116 0.000 0.826 127 D CB -0.646 40.201 40.800 0.078 0.000 0.978 127 D HN 0.354 nan 8.370 nan 0.000 0.456 128 E N 0.996 121.215 120.200 0.031 0.000 2.118 128 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 128 E C 2.102 178.713 176.600 0.018 0.000 0.992 128 E CA 1.033 57.438 56.400 0.008 0.000 0.804 128 E CB -0.054 29.632 29.700 -0.022 0.000 0.741 128 E HN 0.199 nan 8.360 nan 0.000 0.458 129 A N 1.394 124.234 122.820 0.032 0.000 1.873 129 A HA -0.097 4.223 4.320 -0.001 0.000 0.215 129 A C 2.408 180.028 177.584 0.061 0.000 1.186 129 A CA 1.614 53.670 52.037 0.032 0.000 0.616 129 A CB -0.716 18.296 19.000 0.020 0.000 0.823 129 A HN 0.299 nan 8.150 nan 0.000 0.442 130 A N -0.532 122.349 122.820 0.101 0.000 1.908 130 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 130 A C 2.244 179.847 177.584 0.032 0.000 1.181 130 A CA 1.850 53.948 52.037 0.102 0.000 0.627 130 A CB -0.991 18.081 19.000 0.120 0.000 0.818 130 A HN 0.386 nan 8.150 nan 0.000 0.445 131 V N 0.548 120.472 119.914 0.016 0.000 2.287 131 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 131 V C 2.414 178.493 176.094 -0.025 0.000 1.053 131 V CA 2.427 64.714 62.300 -0.022 0.000 1.027 131 V CB -1.068 30.749 31.823 -0.011 0.000 0.646 131 V HN 0.670 nan 8.190 nan 0.000 0.447 132 N N -0.125 118.583 118.700 0.014 0.000 2.104 132 N HA -0.127 4.612 4.740 -0.001 0.000 0.190 132 N C 1.653 177.217 175.510 0.089 0.000 1.024 132 N CA 1.363 54.438 53.050 0.042 0.000 0.853 132 N CB -0.300 38.217 38.487 0.051 0.000 1.008 132 N HN 0.411 nan 8.380 nan 0.000 0.424 133 L N -0.374 120.913 121.223 0.105 0.000 2.131 133 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 133 L C 2.018 178.963 176.870 0.125 0.000 1.092 133 L CA 0.964 55.935 54.840 0.218 0.000 0.759 133 L CB -0.419 41.804 42.059 0.274 0.000 0.903 133 L HN 0.192 nan 8.230 nan 0.000 0.435 134 A N -0.308 122.406 122.820 -0.176 0.000 2.216 134 A HA -0.146 4.173 4.320 -0.001 0.000 0.214 134 A C 2.060 179.391 177.584 -0.422 0.000 1.160 134 A CA 1.102 52.699 52.037 -0.734 0.000 0.725 134 A CB -0.275 18.132 19.000 -0.989 0.000 0.784 134 A HN 0.343 nan 8.150 nan 0.000 0.472 135 K N 0.706 121.058 120.400 -0.080 0.000 2.393 135 K HA 0.062 4.381 4.320 -0.001 0.000 0.193 135 K C 0.761 177.436 176.600 0.125 0.000 1.026 135 K CA 0.447 56.743 56.287 0.015 0.000 1.064 135 K CB 0.247 32.761 32.500 0.024 0.000 0.833 135 K HN 0.574 nan 8.250 nan 0.000 0.521 136 S N 0.457 116.306 115.700 0.247 0.000 2.596 136 S HA 0.095 4.564 4.470 -0.001 0.000 0.260 136 S C 1.060 175.853 174.600 0.321 0.000 1.336 136 S CA -0.604 57.807 58.200 0.352 0.000 0.993 136 S CB 1.290 64.930 63.200 0.733 0.000 0.923 136 S HN 0.084 nan 8.310 nan 0.000 0.567 137 R N 0.026 120.703 120.500 0.295 0.000 2.090 137 R HA 0.006 4.346 4.340 -0.001 0.000 0.228 137 R C 1.944 178.438 176.300 0.324 0.000 1.110 137 R CA 1.470 57.716 56.100 0.244 0.000 0.973 137 R CB -1.145 29.262 30.300 0.178 0.000 0.869 137 R HN 0.877 nan 8.270 nan 0.000 0.440 138 W N 0.128 121.571 121.300 0.238 0.000 2.338 138 W HA -0.276 4.383 4.660 -0.001 0.000 0.304 138 W C 1.667 178.305 176.519 0.200 0.000 1.212 138 W CA 1.832 59.315 57.345 0.230 0.000 1.264 138 W CB -0.961 28.689 29.460 0.317 0.000 1.142 138 W HN 0.247 nan 8.180 nan 0.000 0.512 139 Y N 1.737 121.971 120.300 -0.110 0.000 2.224 139 Y HA -0.243 4.307 4.550 -0.000 0.000 0.289 139 Y C 2.322 178.104 175.900 -0.196 0.000 1.146 139 Y CA 2.534 60.410 58.100 -0.373 0.000 1.182 139 Y CB -0.789 37.584 38.460 -0.144 0.000 0.983 139 Y HN -0.033 nan 8.280 nan 0.000 0.524 140 N N -0.406 118.320 118.700 0.044 0.000 2.250 140 N HA -0.136 4.603 4.740 -0.001 0.000 0.181 140 N C 1.662 177.125 175.510 -0.079 0.000 1.017 140 N CA 1.063 54.099 53.050 -0.023 0.000 0.866 140 N CB -0.119 38.417 38.487 0.082 0.000 0.985 140 N HN 0.512 nan 8.380 nan 0.000 0.429 141 Q N 0.030 119.816 119.800 -0.023 0.000 2.083 141 Q HA -0.029 4.310 4.340 -0.001 0.000 0.198 141 Q C 0.543 176.511 176.000 -0.053 0.000 0.969 141 Q CA 1.094 56.895 55.803 -0.003 0.000 0.838 141 Q CB -0.052 28.739 28.738 0.087 0.000 0.900 141 Q HN 0.404 nan 8.270 nan 0.000 0.436 142 T N -2.057 112.417 114.554 -0.133 0.000 3.418 142 T HA 0.276 4.625 4.350 -0.001 0.000 0.315 142 T C -2.316 172.187 174.700 -0.328 0.000 1.447 142 T CA -1.496 60.519 62.100 -0.141 0.000 1.641 142 T CB 1.355 70.225 68.868 0.004 0.000 0.904 142 T HN -0.085 nan 8.240 nan 0.000 0.640 143 P HA -0.062 nan 4.420 nan 0.000 0.219 143 P C 1.207 178.250 177.300 -0.428 0.000 1.150 143 P CA 0.872 63.634 63.100 -0.563 0.000 0.814 143 P CB 0.228 31.635 31.700 -0.488 0.000 0.787 144 N N -0.325 118.220 118.700 -0.259 0.000 2.106 144 N HA -0.111 4.629 4.740 -0.001 0.000 0.188 144 N C 2.178 177.589 175.510 -0.166 0.000 1.029 144 N CA 0.687 53.625 53.050 -0.186 0.000 0.848 144 N CB -0.177 38.235 38.487 -0.126 0.000 1.007 144 N HN 0.060 nan 8.380 nan 0.000 0.423 145 R N 1.013 121.437 120.500 -0.126 0.000 2.066 145 R HA -0.036 4.304 4.340 -0.001 0.000 0.232 145 R C 2.238 178.505 176.300 -0.056 0.000 1.131 145 R CA 1.332 57.413 56.100 -0.032 0.000 0.955 145 R CB -0.188 30.154 30.300 0.071 0.000 0.851 145 R HN 0.131 nan 8.270 nan 0.000 0.432 146 A N 1.128 123.777 122.820 -0.284 0.000 1.940 146 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 146 A C 2.029 179.470 177.584 -0.239 0.000 1.176 146 A CA 1.451 53.148 52.037 -0.568 0.000 0.631 146 A CB -0.422 17.711 19.000 -1.444 0.000 0.814 146 A HN 0.285 nan 8.150 nan 0.000 0.446 147 K N -0.623 119.652 120.400 -0.208 0.000 2.032 147 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 147 K C 2.388 178.975 176.600 -0.022 0.000 1.048 147 K CA 1.451 57.712 56.287 -0.044 0.000 0.927 147 K CB -0.203 32.243 32.500 -0.089 0.000 0.712 147 K HN 0.436 nan 8.250 nan 0.000 0.441 148 R N 0.207 120.650 120.500 -0.094 0.000 2.083 148 R HA -0.127 4.213 4.340 -0.001 0.000 0.237 148 R C 2.346 178.666 176.300 0.033 0.000 1.137 148 R CA 1.467 57.470 56.100 -0.162 0.000 0.951 148 R CB -0.614 29.446 30.300 -0.399 0.000 0.851 148 R HN 0.041 nan 8.270 nan 0.000 0.434 149 V N 1.636 121.631 119.914 0.135 0.000 2.287 149 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 149 V C 2.336 178.514 176.094 0.139 0.000 1.053 149 V CA 1.835 64.237 62.300 0.170 0.000 1.027 149 V CB -0.413 31.619 31.823 0.347 0.000 0.646 149 V HN 0.271 nan 8.190 nan 0.000 0.447 150 I N -0.217 120.512 120.570 0.265 0.000 2.286 150 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 150 I C 2.528 178.766 176.117 0.201 0.000 1.115 150 I CA 1.789 63.289 61.300 0.334 0.000 1.392 150 I CB -0.682 37.484 38.000 0.276 0.000 1.065 150 I HN 0.301 nan 8.210 nan 0.000 0.418 151 T N 0.097 114.715 114.554 0.107 0.000 2.759 151 T HA -0.173 4.176 4.350 -0.001 0.000 0.269 151 T C 1.908 176.616 174.700 0.013 0.000 1.042 151 T CA 2.057 64.189 62.100 0.054 0.000 1.140 151 T CB -0.320 68.556 68.868 0.013 0.000 0.864 151 T HN 0.398 nan 8.240 nan 0.000 0.455 152 T N 1.533 116.078 114.554 -0.014 0.000 2.746 152 T HA -0.031 4.319 4.350 -0.001 0.000 0.267 152 T C 1.554 176.125 174.700 -0.214 0.000 1.039 152 T CA 0.987 62.998 62.100 -0.148 0.000 1.142 152 T CB -0.442 68.322 68.868 -0.174 0.000 0.866 152 T HN 0.272 nan 8.240 nan 0.000 0.444 153 F N 1.231 121.138 119.950 -0.071 0.000 2.146 153 F HA 0.110 4.637 4.527 -0.000 0.000 0.298 153 F C 2.578 178.283 175.800 -0.160 0.000 1.096 153 F CA 0.621 58.556 58.000 -0.107 0.000 1.275 153 F CB -0.446 38.583 39.000 0.048 0.000 1.008 153 F HN -0.028 nan 8.300 nan 0.000 0.480 154 R N -0.016 120.571 120.500 0.145 0.000 2.073 154 R HA -0.155 4.185 4.340 -0.001 0.000 0.234 154 R C 2.249 178.502 176.300 -0.078 0.000 1.134 154 R CA 2.168 58.323 56.100 0.092 0.000 0.952 154 R CB -0.466 29.898 30.300 0.108 0.000 0.850 154 R HN 0.403 nan 8.270 nan 0.000 0.433 155 T N -4.148 110.334 114.554 -0.121 0.000 3.044 155 T HA 0.175 4.525 4.350 -0.001 0.000 0.255 155 T C 1.324 175.856 174.700 -0.280 0.000 1.073 155 T CA 0.630 62.633 62.100 -0.162 0.000 1.125 155 T CB 0.502 69.311 68.868 -0.099 0.000 0.908 155 T HN 0.439 nan 8.240 nan 0.000 0.480 156 G N 1.512 110.087 108.800 -0.374 0.000 2.143 156 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.248 156 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.248 156 G C 0.254 174.895 174.900 -0.432 0.000 0.991 156 G CA 0.804 45.633 45.100 -0.451 0.000 0.689 156 G HN 1.256 nan 8.290 nan 0.000 0.522 157 T N -4.528 109.799 114.554 -0.378 0.000 2.858 157 T HA 0.597 4.946 4.350 -0.001 0.000 0.285 157 T C 0.245 174.740 174.700 -0.341 0.000 1.052 157 T CA -0.471 61.411 62.100 -0.363 0.000 1.009 157 T CB 1.233 70.026 68.868 -0.125 0.000 1.241 157 T HN 0.352 nan 8.240 nan 0.000 0.542 158 W N 0.375 121.677 121.300 0.005 0.000 3.305 158 W HA 0.293 4.953 4.660 -0.000 0.000 0.392 158 W C 0.852 177.443 176.519 0.120 0.000 1.121 158 W CA -0.643 56.748 57.345 0.076 0.000 1.909 158 W CB 0.066 29.535 29.460 0.015 0.000 1.065 158 W HN 0.698 nan 8.180 nan 0.000 0.714 159 D N 0.928 121.455 120.400 0.212 0.000 2.149 159 D HA -0.200 4.439 4.640 -0.001 0.000 0.198 159 D C 2.238 178.601 176.300 0.104 0.000 0.990 159 D CA 1.642 55.721 54.000 0.133 0.000 0.839 159 D CB -0.407 40.427 40.800 0.056 0.000 0.948 159 D HN 0.222 nan 8.370 nan 0.000 0.460 160 A N -0.039 122.834 122.820 0.089 0.000 1.978 160 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 160 A C 1.539 178.995 177.584 -0.214 0.000 1.170 160 A CA 1.125 53.102 52.037 -0.101 0.000 0.636 160 A CB -0.762 18.110 19.000 -0.213 0.000 0.810 160 A HN 0.298 nan 8.150 nan 0.000 0.448 161 Y N -0.999 119.350 120.300 0.080 0.000 2.457 161 Y HA 0.128 4.678 4.550 -0.001 0.000 0.263 161 Y C 1.918 177.827 175.900 0.014 0.000 1.164 161 Y CA 0.335 58.460 58.100 0.041 0.000 1.274 161 Y CB 0.005 38.492 38.460 0.044 0.000 1.097 161 Y HN 0.252 nan 8.280 nan 0.000 0.523 162 K N 1.979 122.471 120.400 0.153 0.000 1.998 162 K HA -0.236 4.084 4.320 -0.001 0.000 0.228 162 K C 0.561 177.188 176.600 0.044 0.000 1.053 162 K CA 2.361 58.702 56.287 0.090 0.000 0.988 162 K CB -0.608 31.931 32.500 0.065 0.000 0.735 162 K HN 0.277 nan 8.250 nan 0.000 0.448 163 N N 0.734 119.446 118.700 0.021 0.000 2.466 163 N HA 0.067 4.807 4.740 -0.001 0.000 0.251 163 N C -0.629 174.878 175.510 -0.005 0.000 1.164 163 N CA 0.013 53.066 53.050 0.003 0.000 0.888 163 N CB 0.175 38.660 38.487 -0.003 0.000 1.177 163 N HN 0.031 nan 8.380 nan 0.000 0.498 164 L N 0.000 121.226 121.223 0.005 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 164 L CB 0.000 42.063 42.059 0.006 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502