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 2wvb_1_B DATA FIRST_RESID 9 DATA SEQUENCE SIIRFSVSLQ QNLLDELDNR IIKNGYSSRS ELVRDMIREK LVEDNWAEDN DATA SEQUENCE PNDESKIAVL VVIYDHHQRE LNQRMIDIQH ASGTHVLCTT AIAMDEHNSL DATA SEQUENCE ETIILQGNSF EIQRLQLEIG GLRGVKFAKL TKASSFEYN 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.624 174.600 0.041 0.000 1.055 9 S CA 0.000 58.221 58.200 0.034 0.000 1.107 9 S CB 0.000 63.219 63.200 0.031 0.000 0.593 10 I N 1.273 121.868 120.570 0.040 0.000 2.610 10 I HA 0.431 4.597 4.170 -0.008 0.000 0.289 10 I C -1.806 174.343 176.117 0.054 0.000 1.163 10 I CA -0.486 60.842 61.300 0.047 0.000 1.044 10 I CB 1.773 39.795 38.000 0.037 0.000 1.251 10 I HN 0.512 nan 8.210 nan 0.000 0.424 11 I N 5.603 126.221 120.570 0.080 0.000 2.389 11 I HA 0.498 4.663 4.170 -0.008 0.000 0.288 11 I C 0.625 176.831 176.117 0.148 0.000 0.999 11 I CA -0.161 61.201 61.300 0.104 0.000 1.129 11 I CB 1.476 39.543 38.000 0.111 0.000 1.288 11 I HN 0.650 nan 8.210 nan 0.000 0.444 12 R N 5.559 126.115 120.500 0.094 0.000 2.457 12 R HA 0.885 5.220 4.340 -0.008 0.000 0.284 12 R C -0.920 175.458 176.300 0.131 0.000 1.024 12 R CA -0.268 55.847 56.100 0.025 0.000 1.025 12 R CB 0.574 30.855 30.300 -0.032 0.000 1.063 12 R HN 0.676 nan 8.270 nan 0.000 0.493 13 F N -1.690 118.256 119.950 -0.008 0.000 2.645 13 F HA 0.734 5.257 4.527 -0.008 0.000 0.310 13 F C -0.317 175.477 175.800 -0.010 0.000 1.102 13 F CA -1.220 56.775 58.000 -0.009 0.000 0.952 13 F CB 1.376 40.370 39.000 -0.011 0.000 1.326 13 F HN 0.393 nan 8.300 nan 0.000 0.456 14 S N 1.196 116.991 115.700 0.158 0.000 2.554 14 S HA 0.720 5.185 4.470 -0.008 0.000 0.278 14 S C -0.731 173.948 174.600 0.132 0.000 1.242 14 S CA -0.625 57.607 58.200 0.054 0.000 1.051 14 S CB 1.565 64.796 63.200 0.051 0.000 0.986 14 S HN 0.531 nan 8.310 nan 0.000 0.502 15 V N 2.885 122.823 119.914 0.039 0.000 2.540 15 V HA 0.467 4.582 4.120 -0.008 0.000 0.302 15 V C -0.174 175.939 176.094 0.032 0.000 1.035 15 V CA -0.641 61.702 62.300 0.071 0.000 0.873 15 V CB 2.090 33.944 31.823 0.051 0.000 0.992 15 V HN 0.857 nan 8.190 nan 0.000 0.428 16 S N 5.923 121.646 115.700 0.038 0.000 2.525 16 S HA 0.902 5.367 4.470 -0.008 0.000 0.290 16 S C -0.507 174.103 174.600 0.017 0.000 1.152 16 S CA -0.546 57.666 58.200 0.021 0.000 1.072 16 S CB 1.213 64.425 63.200 0.021 0.000 1.027 16 S HN 0.763 nan 8.310 nan 0.000 0.500 17 L N -1.098 120.131 121.223 0.009 0.000 2.940 17 L HA 0.804 5.139 4.340 -0.008 0.000 0.270 17 L C -0.632 176.240 176.870 0.004 0.000 1.030 17 L CA -1.354 53.491 54.840 0.007 0.000 0.928 17 L CB 0.849 42.912 42.059 0.007 0.000 1.506 17 L HN 0.540 nan 8.230 nan 0.000 0.405 18 Q N 0.918 120.720 119.800 0.004 0.000 2.332 18 Q HA 0.212 4.547 4.340 -0.008 0.000 0.263 18 Q C 0.587 176.588 176.000 0.002 0.000 0.979 18 Q CA 0.526 56.331 55.803 0.003 0.000 0.885 18 Q CB 0.956 29.696 28.738 0.004 0.000 1.218 18 Q HN 0.820 nan 8.270 nan 0.000 0.405 19 Q N 2.119 121.920 119.800 0.001 0.000 2.112 19 Q HA -0.259 4.077 4.340 -0.008 0.000 0.206 19 Q C 2.160 178.160 176.000 0.001 0.000 0.987 19 Q CA 3.523 59.326 55.803 0.000 0.000 0.858 19 Q CB -0.655 28.084 28.738 0.000 0.000 0.905 19 Q HN 1.077 nan 8.270 nan 0.000 0.420 20 N N 0.294 118.995 118.700 0.002 0.000 2.011 20 N HA -0.242 4.494 4.740 -0.008 0.000 0.199 20 N C 1.777 177.288 175.510 0.003 0.000 1.047 20 N CA 1.800 54.852 53.050 0.003 0.000 0.863 20 N CB -1.099 37.390 38.487 0.003 0.000 1.056 20 N HN 0.327 nan 8.380 nan 0.000 0.427 21 L N -0.457 120.767 121.223 0.003 0.000 2.013 21 L HA -0.057 4.278 4.340 -0.008 0.000 0.212 21 L C 2.560 179.430 176.870 0.001 0.000 1.073 21 L CA 1.563 56.405 54.840 0.003 0.000 0.753 21 L CB -0.331 41.730 42.059 0.003 0.000 0.890 21 L HN 0.537 nan 8.230 nan 0.000 0.432 22 L N -0.767 120.455 121.223 -0.001 0.000 2.131 22 L HA -0.224 4.112 4.340 -0.008 0.000 0.210 22 L C 2.033 178.901 176.870 -0.003 0.000 1.092 22 L CA 1.770 56.607 54.840 -0.004 0.000 0.759 22 L CB -0.915 41.140 42.059 -0.006 0.000 0.903 22 L HN 0.325 nan 8.230 nan 0.000 0.435 23 D N -0.328 120.072 120.400 -0.000 0.000 2.144 23 D HA -0.179 4.456 4.640 -0.008 0.000 0.200 23 D C 1.960 178.262 176.300 0.004 0.000 0.978 23 D CA 1.448 55.449 54.000 0.002 0.000 0.833 23 D CB 0.108 40.910 40.800 0.003 0.000 0.961 23 D HN 0.578 nan 8.370 nan 0.000 0.470 24 E N 0.401 120.604 120.200 0.005 0.000 2.072 24 E HA -0.144 4.201 4.350 -0.008 0.000 0.191 24 E C 2.170 178.775 176.600 0.008 0.000 0.985 24 E CA 0.312 56.717 56.400 0.007 0.000 0.801 24 E CB -0.088 29.616 29.700 0.008 0.000 0.750 24 E HN 0.124 nan 8.360 nan 0.000 0.452 25 L N 2.092 123.317 121.223 0.003 0.000 1.961 25 L HA -0.169 4.166 4.340 -0.008 0.000 0.210 25 L C 1.607 178.477 176.870 0.000 0.000 1.072 25 L CA 2.014 56.854 54.840 -0.001 0.000 0.749 25 L CB -0.439 41.614 42.059 -0.011 0.000 0.889 25 L HN -0.093 nan 8.230 nan 0.000 0.432 26 D N -0.284 120.114 120.400 -0.003 0.000 2.393 26 D HA -0.193 4.442 4.640 -0.008 0.000 0.220 26 D C 1.853 178.161 176.300 0.013 0.000 0.974 26 D CA 0.878 54.879 54.000 0.001 0.000 0.931 26 D CB -0.429 40.369 40.800 -0.003 0.000 0.889 26 D HN 0.597 nan 8.370 nan 0.000 0.512 27 N N 0.723 119.432 118.700 0.015 0.000 2.376 27 N HA -0.111 4.624 4.740 -0.008 0.000 0.177 27 N C 1.007 176.536 175.510 0.031 0.000 1.024 27 N CA 0.420 53.482 53.050 0.020 0.000 0.893 27 N CB 0.166 38.663 38.487 0.016 0.000 0.980 27 N HN 0.071 nan 8.380 nan 0.000 0.439 28 R N -0.006 120.519 120.500 0.041 0.000 2.427 28 R HA 0.305 4.640 4.340 -0.008 0.000 0.262 28 R C 1.886 178.254 176.300 0.113 0.000 0.943 28 R CA 0.328 56.466 56.100 0.064 0.000 1.081 28 R CB 0.036 30.374 30.300 0.062 0.000 1.166 28 R HN 0.180 nan 8.270 nan 0.000 0.534 29 I N 0.454 121.086 120.570 0.103 0.000 2.162 29 I HA -0.023 4.143 4.170 -0.008 0.000 0.238 29 I C 2.603 178.825 176.117 0.175 0.000 1.076 29 I CA 2.124 63.527 61.300 0.171 0.000 1.353 29 I CB -1.471 36.583 38.000 0.090 0.000 1.063 29 I HN 0.208 nan 8.210 nan 0.000 0.408 30 I N 0.242 120.866 120.570 0.090 0.000 2.454 30 I HA -0.184 3.981 4.170 -0.008 0.000 0.254 30 I C 2.401 178.535 176.117 0.029 0.000 1.156 30 I CA 2.444 63.776 61.300 0.052 0.000 1.433 30 I CB -1.575 36.444 38.000 0.032 0.000 1.082 30 I HN 0.602 nan 8.210 nan 0.000 0.432 31 K N 1.012 121.436 120.400 0.040 0.000 2.116 31 K HA -0.036 4.280 4.320 -0.008 0.000 0.203 31 K C 2.045 178.643 176.600 -0.004 0.000 1.052 31 K CA 1.314 57.613 56.287 0.019 0.000 0.952 31 K CB -0.386 32.132 32.500 0.030 0.000 0.729 31 K HN 0.722 nan 8.250 nan 0.000 0.446 32 N N 0.677 119.394 118.700 0.027 0.000 2.383 32 N HA 0.087 4.822 4.740 -0.008 0.000 0.192 32 N C 1.138 176.377 175.510 -0.452 0.000 1.141 32 N CA 0.634 53.642 53.050 -0.070 0.000 0.851 32 N CB -0.129 38.505 38.487 0.244 0.000 0.976 32 N HN 0.309 nan 8.380 nan 0.000 0.465 33 G N -1.438 107.189 108.800 -0.288 0.000 2.175 33 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.244 33 G HA3 -0.204 3.751 3.960 -0.008 0.000 0.244 33 G C -0.047 174.671 174.900 -0.303 0.000 0.982 33 G CA 0.296 45.207 45.100 -0.315 0.000 0.641 33 G HN 0.611 nan 8.290 nan 0.000 0.527 34 Y N 1.043 121.343 120.300 -0.000 0.000 2.316 34 Y HA 0.490 5.036 4.550 -0.007 0.000 0.324 34 Y C 1.803 177.701 175.900 -0.004 0.000 1.267 34 Y CA -0.038 58.062 58.100 -0.002 0.000 1.311 34 Y CB 1.486 39.945 38.460 -0.002 0.000 1.267 34 Y HN 0.155 nan 8.280 nan 0.000 0.516 35 S N -1.444 114.364 115.700 0.180 0.000 2.497 35 S HA 0.173 4.638 4.470 -0.008 0.000 0.218 35 S C 0.156 174.796 174.600 0.066 0.000 1.023 35 S CA 0.153 58.406 58.200 0.089 0.000 0.913 35 S CB -0.074 63.163 63.200 0.062 0.000 0.800 35 S HN 0.514 nan 8.310 nan 0.000 0.505 36 S N -0.372 115.368 115.700 0.067 0.000 2.595 36 S HA 0.770 5.235 4.470 -0.008 0.000 0.281 36 S C 0.853 175.436 174.600 -0.029 0.000 1.117 36 S CA -0.418 57.788 58.200 0.011 0.000 0.873 36 S CB 1.665 64.858 63.200 -0.011 0.000 1.108 36 S HN 0.327 nan 8.310 nan 0.000 0.477 37 R N 1.403 121.873 120.500 -0.050 0.000 2.139 37 R HA -0.066 4.270 4.340 -0.008 0.000 0.243 37 R C 2.177 178.385 176.300 -0.154 0.000 1.145 37 R CA 2.646 58.695 56.100 -0.085 0.000 0.976 37 R CB -2.211 28.048 30.300 -0.069 0.000 0.866 37 R HN 0.819 nan 8.270 nan 0.000 0.449 38 S N 1.233 116.843 115.700 -0.149 0.000 2.368 38 S HA -0.257 4.208 4.470 -0.008 0.000 0.226 38 S C 1.903 176.352 174.600 -0.252 0.000 1.044 38 S CA 1.830 59.924 58.200 -0.177 0.000 1.062 38 S CB -0.329 62.787 63.200 -0.141 0.000 0.931 38 S HN 0.824 nan 8.310 nan 0.000 0.440 39 E N 0.632 120.623 120.200 -0.348 0.000 2.204 39 E HA -0.081 4.264 4.350 -0.008 0.000 0.194 39 E C 2.047 177.993 176.600 -1.090 0.000 0.989 39 E CA 0.676 56.732 56.400 -0.573 0.000 0.824 39 E CB -0.265 29.216 29.700 -0.364 0.000 0.756 39 E HN 0.316 nan 8.360 nan 0.000 0.477 40 L N 0.625 121.182 121.223 -1.109 0.000 2.109 40 L HA -0.102 4.233 4.340 -0.008 0.000 0.207 40 L C 2.124 178.828 176.870 -0.277 0.000 1.086 40 L CA 1.256 55.711 54.840 -0.641 0.000 0.760 40 L CB -0.129 41.757 42.059 -0.289 0.000 0.910 40 L HN -0.093 nan 8.230 nan 0.000 0.437 41 V N -0.057 119.717 119.914 -0.232 0.000 2.379 41 V HA -0.186 3.930 4.120 -0.008 0.000 0.245 41 V C 2.791 178.836 176.094 -0.081 0.000 1.044 41 V CA 1.727 63.956 62.300 -0.119 0.000 1.036 41 V CB -0.735 31.023 31.823 -0.108 0.000 0.664 41 V HN 0.474 nan 8.190 nan 0.000 0.453 42 R N 0.153 120.586 120.500 -0.112 0.000 2.091 42 R HA -0.205 4.130 4.340 -0.008 0.000 0.238 42 R C 1.949 178.246 176.300 -0.004 0.000 1.136 42 R CA 2.163 58.238 56.100 -0.041 0.000 0.959 42 R CB -0.343 29.925 30.300 -0.053 0.000 0.856 42 R HN 0.514 nan 8.270 nan 0.000 0.437 43 D N -0.205 120.174 120.400 -0.035 0.000 2.194 43 D HA -0.084 4.551 4.640 -0.008 0.000 0.204 43 D C 1.934 178.253 176.300 0.032 0.000 0.964 43 D CA 0.909 54.925 54.000 0.025 0.000 0.846 43 D CB -0.080 40.758 40.800 0.064 0.000 0.962 43 D HN 0.255 nan 8.370 nan 0.000 0.490 44 M N 0.024 119.629 119.600 0.007 0.000 2.117 44 M HA -0.089 4.387 4.480 -0.008 0.000 0.262 44 M C 2.160 178.482 176.300 0.037 0.000 1.065 44 M CA 1.072 56.383 55.300 0.020 0.000 1.114 44 M CB -0.069 32.534 32.600 0.005 0.000 1.361 44 M HN -0.011 nan 8.290 nan 0.000 0.408 45 I N -0.525 120.070 120.570 0.042 0.000 2.179 45 I HA -0.328 3.838 4.170 -0.008 0.000 0.242 45 I C 2.673 178.845 176.117 0.091 0.000 1.088 45 I CA 1.326 62.663 61.300 0.063 0.000 1.357 45 I CB -0.520 37.526 38.000 0.078 0.000 1.051 45 I HN 0.327 nan 8.210 nan 0.000 0.409 46 R N 1.249 121.815 120.500 0.110 0.000 2.083 46 R HA -0.272 4.064 4.340 -0.008 0.000 0.237 46 R C 2.252 178.644 176.300 0.154 0.000 1.137 46 R CA 2.267 58.467 56.100 0.167 0.000 0.951 46 R CB -0.329 30.051 30.300 0.133 0.000 0.851 46 R HN 0.383 nan 8.270 nan 0.000 0.434 47 E N 0.178 120.432 120.200 0.090 0.000 2.085 47 E HA -0.264 4.081 4.350 -0.008 0.000 0.194 47 E C 1.857 178.497 176.600 0.065 0.000 0.994 47 E CA 1.615 58.050 56.400 0.059 0.000 0.801 47 E CB 0.024 29.744 29.700 0.034 0.000 0.743 47 E HN 0.093 nan 8.360 nan 0.000 0.453 48 K N 0.581 121.022 120.400 0.068 0.000 2.103 48 K HA -0.047 4.268 4.320 -0.008 0.000 0.204 48 K C 2.039 178.688 176.600 0.082 0.000 1.052 48 K CA 1.073 57.395 56.287 0.059 0.000 0.945 48 K CB -0.298 32.227 32.500 0.042 0.000 0.722 48 K HN 0.204 nan 8.250 nan 0.000 0.443 49 L N -0.229 121.059 121.223 0.108 0.000 2.093 49 L HA -0.125 4.211 4.340 -0.008 0.000 0.208 49 L C 2.164 179.204 176.870 0.283 0.000 1.085 49 L CA 0.668 55.571 54.840 0.105 0.000 0.755 49 L CB -0.340 41.717 42.059 -0.004 0.000 0.904 49 L HN -0.030 nan 8.230 nan 0.000 0.435 50 V N -0.072 120.060 119.914 0.364 0.000 2.358 50 V HA -0.262 3.853 4.120 -0.008 0.000 0.246 50 V C 2.349 178.592 176.094 0.249 0.000 1.047 50 V CA 1.746 64.255 62.300 0.348 0.000 1.035 50 V CB -0.442 31.464 31.823 0.139 0.000 0.658 50 V HN 0.460 nan 8.190 nan 0.000 0.452 51 E N -0.011 120.259 120.200 0.118 0.000 2.058 51 E HA -0.253 4.092 4.350 -0.008 0.000 0.194 51 E C 1.975 178.676 176.600 0.168 0.000 0.997 51 E CA 1.574 58.032 56.400 0.096 0.000 0.801 51 E CB -0.239 29.489 29.700 0.046 0.000 0.746 51 E HN 0.601 nan 8.360 nan 0.000 0.450 52 D N 0.355 120.839 120.400 0.140 0.000 2.117 52 D HA -0.178 4.458 4.640 -0.008 0.000 0.197 52 D C 1.652 178.037 176.300 0.141 0.000 0.987 52 D CA 0.748 54.814 54.000 0.110 0.000 0.829 52 D CB -0.496 40.338 40.800 0.057 0.000 0.961 52 D HN 0.187 nan 8.370 nan 0.000 0.460 53 N N -0.344 118.485 118.700 0.215 0.000 2.142 53 N HA -0.160 4.575 4.740 -0.008 0.000 0.186 53 N C 1.609 177.237 175.510 0.197 0.000 1.023 53 N CA 0.841 54.021 53.050 0.216 0.000 0.852 53 N CB -0.155 38.549 38.487 0.362 0.000 0.998 53 N HN 0.171 nan 8.380 nan 0.000 0.424 54 W N 1.195 122.520 121.300 0.041 0.000 2.465 54 W HA 0.180 4.836 4.660 -0.007 0.000 0.268 54 W C 2.469 178.976 176.519 -0.019 0.000 1.242 54 W CA 0.898 58.249 57.345 0.010 0.000 1.248 54 W CB -0.442 29.037 29.460 0.032 0.000 1.118 54 W HN 0.157 nan 8.180 nan 0.000 0.587 55 A N -0.020 122.920 122.820 0.200 0.000 2.167 55 A HA 0.008 4.323 4.320 -0.008 0.000 0.214 55 A C 0.922 178.522 177.584 0.027 0.000 1.151 55 A CA 0.798 52.906 52.037 0.118 0.000 0.735 55 A CB -0.600 18.470 19.000 0.116 0.000 0.802 55 A HN 0.402 nan 8.150 nan 0.000 0.467 56 E N -1.200 118.990 120.200 -0.018 0.000 2.334 56 E HA 0.390 4.735 4.350 -0.008 0.000 0.256 56 E C 0.170 176.693 176.600 -0.129 0.000 0.958 56 E CA -0.096 56.269 56.400 -0.057 0.000 0.821 56 E CB 0.929 30.615 29.700 -0.024 0.000 1.269 56 E HN 0.105 nan 8.360 nan 0.000 0.413 57 D N 0.902 121.241 120.400 -0.101 0.000 4.484 57 D HA -0.377 4.259 4.640 -0.008 0.000 0.247 57 D C -0.364 175.851 176.300 -0.142 0.000 1.020 57 D CA 2.321 56.259 54.000 -0.104 0.000 2.101 57 D CB -1.531 39.221 40.800 -0.079 0.000 1.165 57 D HN 0.620 nan 8.370 nan 0.000 0.427 58 N N 1.983 120.564 118.700 -0.199 0.000 2.527 58 N HA 0.331 5.066 4.740 -0.008 0.000 0.236 58 N C -1.914 173.451 175.510 -0.243 0.000 0.999 58 N CA -1.101 51.837 53.050 -0.186 0.000 0.935 58 N CB 1.705 40.098 38.487 -0.157 0.000 1.132 58 N HN 0.230 nan 8.380 nan 0.000 0.511 59 P HA 0.030 nan 4.420 nan 0.000 0.236 59 P C 0.171 177.452 177.300 -0.032 0.000 1.177 59 P CA 0.750 63.805 63.100 -0.076 0.000 0.773 59 P CB 0.551 32.285 31.700 0.057 0.000 0.878 60 N N -0.310 118.358 118.700 -0.054 0.000 2.388 60 N HA -0.015 4.720 4.740 -0.008 0.000 0.176 60 N C 0.589 176.066 175.510 -0.055 0.000 1.062 60 N CA 0.333 53.360 53.050 -0.038 0.000 0.895 60 N CB -0.145 38.324 38.487 -0.031 0.000 1.018 60 N HN 0.282 nan 8.380 nan 0.000 0.456 61 D N 1.294 121.640 120.400 -0.088 0.000 2.372 61 D HA -0.025 4.610 4.640 -0.008 0.000 0.243 61 D C -0.214 176.030 176.300 -0.094 0.000 1.121 61 D CA 0.620 54.562 54.000 -0.097 0.000 0.898 61 D CB 0.976 41.696 40.800 -0.133 0.000 1.202 61 D HN -0.020 nan 8.370 nan 0.000 0.428 62 E N 1.950 122.106 120.200 -0.073 0.000 3.067 62 E HA 0.016 4.361 4.350 -0.008 0.000 0.188 62 E C 0.122 176.697 176.600 -0.041 0.000 0.964 62 E CA -0.073 56.295 56.400 -0.053 0.000 1.286 62 E CB 0.516 30.202 29.700 -0.023 0.000 1.051 62 E HN 0.318 nan 8.360 nan 0.000 0.465 63 S N 0.401 116.062 115.700 -0.064 0.000 2.535 63 S HA 0.062 4.528 4.470 -0.008 0.000 0.214 63 S C 0.740 175.326 174.600 -0.023 0.000 0.980 63 S CA -0.071 58.113 58.200 -0.026 0.000 0.907 63 S CB 0.198 63.386 63.200 -0.020 0.000 0.790 63 S HN -0.008 nan 8.310 nan 0.000 0.510 64 K N 1.854 122.182 120.400 -0.119 0.000 2.436 64 K HA 0.206 4.521 4.320 -0.008 0.000 0.275 64 K C -0.198 176.428 176.600 0.043 0.000 0.999 64 K CA 0.344 56.545 56.287 -0.145 0.000 0.980 64 K CB 0.392 32.541 32.500 -0.584 0.000 0.919 64 K HN 0.352 nan 8.250 nan 0.000 0.484 65 I N 1.144 121.821 120.570 0.178 0.000 2.493 65 I HA 0.522 4.687 4.170 -0.008 0.000 0.298 65 I C -0.085 176.206 176.117 0.290 0.000 0.998 65 I CA -0.796 60.609 61.300 0.174 0.000 1.137 65 I CB 1.981 40.021 38.000 0.066 0.000 1.310 65 I HN 0.615 nan 8.210 nan 0.000 0.445 66 A N 4.708 127.653 122.820 0.208 0.000 2.599 66 A HA 0.838 5.153 4.320 -0.008 0.000 0.290 66 A C -1.672 175.959 177.584 0.078 0.000 1.101 66 A CA -0.530 51.611 52.037 0.174 0.000 0.674 66 A CB 1.866 21.023 19.000 0.262 0.000 1.277 66 A HN 0.343 nan 8.150 nan 0.000 0.419 67 V N 0.907 120.842 119.914 0.036 0.000 2.531 67 V HA 0.541 4.656 4.120 -0.008 0.000 0.301 67 V C -0.980 175.125 176.094 0.018 0.000 1.034 67 V CA -0.437 61.877 62.300 0.023 0.000 0.865 67 V CB 1.359 33.191 31.823 0.016 0.000 0.995 67 V HN 0.835 nan 8.190 nan 0.000 0.424 68 L N 6.560 127.797 121.223 0.024 0.000 2.272 68 L HA 0.668 5.004 4.340 -0.008 0.000 0.289 68 L C -0.424 176.474 176.870 0.047 0.000 1.032 68 L CA 0.131 54.982 54.840 0.019 0.000 0.810 68 L CB 1.594 43.660 42.059 0.011 0.000 1.205 68 L HN 0.454 nan 8.230 nan 0.000 0.422 69 V N 6.150 126.113 119.914 0.082 0.000 2.398 69 V HA 0.579 4.695 4.120 -0.008 0.000 0.286 69 V C -0.334 175.899 176.094 0.232 0.000 1.026 69 V CA -0.549 61.852 62.300 0.169 0.000 0.868 69 V CB 1.650 33.626 31.823 0.255 0.000 0.982 69 V HN 0.557 nan 8.190 nan 0.000 0.443 70 V N 6.387 126.435 119.914 0.223 0.000 2.656 70 V HA 0.558 4.674 4.120 -0.008 0.000 0.307 70 V C -0.437 175.842 176.094 0.308 0.000 1.051 70 V CA -0.513 61.934 62.300 0.244 0.000 0.893 70 V CB 2.189 34.089 31.823 0.127 0.000 0.999 70 V HN 0.689 nan 8.190 nan 0.000 0.426 71 I N 5.588 126.366 120.570 0.347 0.000 2.389 71 I HA 0.606 4.771 4.170 -0.008 0.000 0.288 71 I C -0.880 175.416 176.117 0.300 0.000 0.999 71 I CA -0.555 60.902 61.300 0.263 0.000 1.129 71 I CB 1.389 39.478 38.000 0.149 0.000 1.288 71 I HN 0.815 nan 8.210 nan 0.000 0.444 72 Y N 3.364 123.714 120.300 0.082 0.000 2.625 72 Y HA 0.538 5.085 4.550 -0.006 0.000 0.338 72 Y C -1.236 174.690 175.900 0.044 0.000 1.123 72 Y CA -1.364 56.774 58.100 0.062 0.000 1.046 72 Y CB 1.299 39.795 38.460 0.061 0.000 1.299 72 Y HN 0.374 nan 8.280 nan 0.000 0.464 73 D N 1.972 122.340 120.400 -0.053 0.000 2.411 73 D HA 0.068 4.703 4.640 -0.008 0.000 0.225 73 D C 0.797 176.970 176.300 -0.213 0.000 1.156 73 D CA -0.070 53.805 54.000 -0.208 0.000 0.874 73 D CB 0.150 40.916 40.800 -0.058 0.000 1.034 73 D HN 0.855 nan 8.370 nan 0.000 0.502 74 H N 2.258 121.129 119.070 -0.332 0.000 2.555 74 H HA -0.070 4.480 4.556 -0.009 0.000 0.269 74 H C 0.970 176.322 175.328 0.040 0.000 0.988 74 H CA 0.500 56.467 56.048 -0.135 0.000 1.178 74 H CB -0.013 29.610 29.762 -0.232 0.000 1.373 74 H HN 0.480 nan 8.280 nan 0.000 0.588 75 H N 1.366 120.282 119.070 -0.256 0.000 2.462 75 H HA 0.004 4.556 4.556 -0.006 0.000 0.292 75 H C 0.914 176.238 175.328 -0.006 0.000 1.049 75 H CA 0.628 56.630 56.048 -0.078 0.000 1.334 75 H CB 0.102 29.776 29.762 -0.146 0.000 1.404 75 H HN 0.390 nan 8.280 nan 0.000 0.544 76 Q N 1.799 121.571 119.800 -0.047 0.000 2.255 76 Q HA 0.001 4.336 4.340 -0.008 0.000 0.280 76 Q C -0.365 175.606 176.000 -0.048 0.000 1.068 76 Q CA -0.491 55.279 55.803 -0.055 0.000 0.911 76 Q CB 0.366 29.122 28.738 0.030 0.000 1.157 76 Q HN 0.221 nan 8.270 nan 0.000 0.380 77 R N 2.789 123.231 120.500 -0.096 0.000 2.640 77 R HA -0.058 4.277 4.340 -0.008 0.000 0.270 77 R C 0.495 176.788 176.300 -0.013 0.000 1.024 77 R CA 0.808 56.873 56.100 -0.059 0.000 1.085 77 R CB 0.263 30.523 30.300 -0.067 0.000 0.963 77 R HN 0.944 nan 8.270 nan 0.000 0.426 78 E N -0.729 119.472 120.200 0.001 0.000 3.975 78 E HA -0.223 4.122 4.350 -0.008 0.000 0.342 78 E C 1.199 177.804 176.600 0.009 0.000 0.677 78 E CA 1.156 57.558 56.400 0.003 0.000 1.238 78 E CB -1.564 28.133 29.700 -0.005 0.000 1.665 78 E HN 0.616 nan 8.360 nan 0.000 0.429 79 L N 1.973 123.219 121.223 0.038 0.000 2.005 79 L HA 0.013 4.349 4.340 -0.008 0.000 0.207 79 L C 2.150 179.010 176.870 -0.016 0.000 1.072 79 L CA 2.873 57.738 54.840 0.041 0.000 0.744 79 L CB -0.859 41.281 42.059 0.134 0.000 0.895 79 L HN 0.487 nan 8.230 nan 0.000 0.433 80 N N -0.676 118.057 118.700 0.055 0.000 2.061 80 N HA -0.302 4.434 4.740 -0.008 0.000 0.193 80 N C 1.944 177.409 175.510 -0.075 0.000 1.030 80 N CA 1.890 54.924 53.050 -0.027 0.000 0.856 80 N CB -0.036 38.523 38.487 0.121 0.000 1.023 80 N HN 0.479 nan 8.380 nan 0.000 0.424 81 Q N 1.400 121.179 119.800 -0.035 0.000 2.119 81 Q HA -0.037 4.298 4.340 -0.008 0.000 0.201 81 Q C 2.176 178.128 176.000 -0.080 0.000 0.972 81 Q CA 1.304 57.074 55.803 -0.054 0.000 0.847 81 Q CB -0.340 28.384 28.738 -0.023 0.000 0.903 81 Q HN 0.300 nan 8.270 nan 0.000 0.433 82 R N -0.766 119.695 120.500 -0.065 0.000 2.091 82 R HA -0.116 4.220 4.340 -0.008 0.000 0.238 82 R C 2.157 178.397 176.300 -0.099 0.000 1.136 82 R CA 1.777 57.838 56.100 -0.066 0.000 0.959 82 R CB -0.165 30.108 30.300 -0.045 0.000 0.856 82 R HN 0.373 nan 8.270 nan 0.000 0.437 83 M N -0.090 119.429 119.600 -0.136 0.000 2.175 83 M HA -0.157 4.318 4.480 -0.008 0.000 0.264 83 M C 2.194 178.388 176.300 -0.177 0.000 1.063 83 M CA 1.485 56.686 55.300 -0.164 0.000 1.119 83 M CB -0.164 32.288 32.600 -0.246 0.000 1.377 83 M HN 0.189 nan 8.290 nan 0.000 0.415 84 I N 0.230 120.673 120.570 -0.211 0.000 2.179 84 I HA -0.306 3.859 4.170 -0.008 0.000 0.242 84 I C 1.890 177.743 176.117 -0.440 0.000 1.088 84 I CA 1.177 62.272 61.300 -0.341 0.000 1.357 84 I CB -0.565 37.234 38.000 -0.334 0.000 1.051 84 I HN 0.242 nan 8.210 nan 0.000 0.409 85 D N 1.050 121.298 120.400 -0.253 0.000 2.104 85 D HA -0.173 4.463 4.640 -0.008 0.000 0.194 85 D C 2.243 178.502 176.300 -0.070 0.000 0.994 85 D CA 1.427 55.349 54.000 -0.130 0.000 0.830 85 D CB -0.274 40.495 40.800 -0.051 0.000 0.959 85 D HN 0.334 nan 8.370 nan 0.000 0.452 86 I N 0.702 121.227 120.570 -0.076 0.000 2.163 86 I HA -0.273 3.893 4.170 -0.008 0.000 0.243 86 I C 2.608 178.714 176.117 -0.020 0.000 1.085 86 I CA 1.014 62.291 61.300 -0.038 0.000 1.347 86 I CB -0.228 37.744 38.000 -0.046 0.000 1.044 86 I HN 0.023 nan 8.210 nan 0.000 0.408 87 Q N 0.836 120.603 119.800 -0.056 0.000 2.061 87 Q HA -0.257 4.079 4.340 -0.008 0.000 0.204 87 Q C 2.113 178.168 176.000 0.091 0.000 0.984 87 Q CA 1.983 57.782 55.803 -0.007 0.000 0.846 87 Q CB -0.396 28.314 28.738 -0.048 0.000 0.902 87 Q HN 0.627 nan 8.270 nan 0.000 0.421 88 H N -0.870 118.205 119.070 0.010 0.000 2.387 88 H HA -0.108 4.443 4.556 -0.008 0.000 0.299 88 H C 1.696 177.035 175.328 0.018 0.000 1.099 88 H CA 0.825 56.883 56.048 0.017 0.000 1.315 88 H CB 0.198 29.968 29.762 0.012 0.000 1.380 88 H HN 0.401 nan 8.280 nan 0.000 0.513 89 A N 0.512 123.414 122.820 0.137 0.000 2.208 89 A HA -0.062 4.253 4.320 -0.008 0.000 0.209 89 A C 2.319 179.939 177.584 0.060 0.000 1.161 89 A CA 0.805 52.890 52.037 0.079 0.000 0.782 89 A CB -0.199 18.833 19.000 0.053 0.000 0.816 89 A HN 0.473 nan 8.150 nan 0.000 0.477 90 S N -1.772 113.968 115.700 0.066 0.000 2.461 90 S HA 0.308 4.773 4.470 -0.008 0.000 0.228 90 S C 1.643 176.283 174.600 0.066 0.000 1.005 90 S CA 1.255 59.490 58.200 0.059 0.000 0.942 90 S CB -0.320 62.915 63.200 0.059 0.000 0.776 90 S HN 1.771 nan 8.310 nan 0.000 0.514 91 G N 1.221 110.064 108.800 0.071 0.000 2.199 91 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.254 91 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.254 91 G C 0.350 175.299 174.900 0.081 0.000 0.982 91 G CA 0.555 45.695 45.100 0.066 0.000 0.632 91 G HN 1.255 nan 8.290 nan 0.000 0.529 92 T N -1.951 112.659 114.554 0.093 0.000 2.828 92 T HA 0.499 4.844 4.350 -0.008 0.000 0.290 92 T C 0.011 174.805 174.700 0.156 0.000 1.019 92 T CA 0.244 62.410 62.100 0.109 0.000 1.031 92 T CB 1.667 70.592 68.868 0.094 0.000 1.001 92 T HN 0.580 nan 8.240 nan 0.000 0.531 93 H N 0.591 119.685 119.070 0.040 0.000 2.539 93 H HA 0.460 5.012 4.556 -0.007 0.000 0.332 93 H C -1.222 174.130 175.328 0.040 0.000 1.031 93 H CA -0.920 55.150 56.048 0.037 0.000 1.206 93 H CB 1.330 31.106 29.762 0.022 0.000 1.446 93 H HN 0.450 nan 8.280 nan 0.000 0.496 94 V N 7.928 127.699 119.914 -0.237 0.000 2.455 94 V HA -0.013 4.102 4.120 -0.008 0.000 0.273 94 V C 1.357 177.165 176.094 -0.476 0.000 1.045 94 V CA 0.028 62.178 62.300 -0.251 0.000 0.976 94 V CB 1.016 32.788 31.823 -0.085 0.000 0.993 94 V HN 0.806 nan 8.190 nan 0.000 0.475 95 L N 3.704 124.712 121.223 -0.358 0.000 2.249 95 L HA 0.213 4.549 4.340 -0.008 0.000 0.207 95 L C 0.847 177.640 176.870 -0.127 0.000 1.090 95 L CA 0.825 55.501 54.840 -0.273 0.000 0.802 95 L CB 0.247 42.214 42.059 -0.153 0.000 0.947 95 L HN 0.712 nan 8.230 nan 0.000 0.453 96 C N -0.980 118.266 119.300 -0.091 0.000 3.247 96 C HA 0.516 4.971 4.460 -0.008 0.000 0.375 96 C C -0.771 174.201 174.990 -0.030 0.000 1.102 96 C CA -0.454 58.537 59.018 -0.046 0.000 1.227 96 C CB 1.449 29.169 27.740 -0.033 0.000 1.586 96 C HN 0.175 nan 8.230 nan 0.000 0.544 97 T N 4.210 118.755 114.554 -0.015 0.000 2.841 97 T HA 0.645 4.991 4.350 -0.008 0.000 0.285 97 T C -0.538 174.167 174.700 0.008 0.000 0.991 97 T CA -0.182 61.917 62.100 -0.002 0.000 0.966 97 T CB 1.758 70.626 68.868 0.001 0.000 0.962 97 T HN 0.776 nan 8.240 nan 0.000 0.438 98 T N 2.518 117.082 114.554 0.015 0.000 2.829 98 T HA 0.786 5.131 4.350 -0.008 0.000 0.280 98 T C -0.620 174.100 174.700 0.033 0.000 0.999 98 T CA -0.656 61.455 62.100 0.018 0.000 0.983 98 T CB 1.535 70.411 68.868 0.013 0.000 0.968 98 T HN 0.784 nan 8.240 nan 0.000 0.446 99 A N 2.776 125.615 122.820 0.032 0.000 2.393 99 A HA 0.883 5.198 4.320 -0.008 0.000 0.306 99 A C -0.929 176.669 177.584 0.022 0.000 1.050 99 A CA -0.859 51.206 52.037 0.047 0.000 0.724 99 A CB 0.690 19.729 19.000 0.065 0.000 1.248 99 A HN 0.893 nan 8.150 nan 0.000 0.424 100 I N -0.988 119.595 120.570 0.022 0.000 2.730 100 I HA 0.859 5.024 4.170 -0.008 0.000 0.298 100 I C 0.058 176.174 176.117 -0.003 0.000 1.089 100 I CA -0.961 60.340 61.300 0.002 0.000 1.041 100 I CB 2.054 40.054 38.000 0.000 0.000 1.235 100 I HN 0.759 nan 8.210 nan 0.000 0.423 101 A N 5.672 128.483 122.820 -0.014 0.000 2.366 101 A HA 0.635 4.950 4.320 -0.008 0.000 0.272 101 A C 0.572 178.154 177.584 -0.004 0.000 1.135 101 A CA -0.463 51.571 52.037 -0.005 0.000 0.804 101 A CB 0.562 19.558 19.000 -0.007 0.000 1.064 101 A HN 0.975 nan 8.150 nan 0.000 0.499 102 M N 0.627 120.225 119.600 -0.004 0.000 2.545 102 M HA 0.133 4.609 4.480 -0.008 0.000 0.264 102 M C 0.134 176.424 176.300 -0.017 0.000 1.155 102 M CA 1.105 56.395 55.300 -0.017 0.000 1.162 102 M CB 0.130 32.712 32.600 -0.029 0.000 1.330 102 M HN 0.982 nan 8.290 nan 0.000 0.479 103 D N -2.398 117.996 120.400 -0.009 0.000 2.921 103 D HA 0.317 4.953 4.640 -0.008 0.000 0.329 103 D C 0.653 176.958 176.300 0.008 0.000 1.293 103 D CA 0.067 54.059 54.000 -0.013 0.000 0.964 103 D CB 0.314 41.094 40.800 -0.032 0.000 1.435 103 D HN -0.113 nan 8.370 nan 0.000 0.548 104 E N -1.642 118.550 120.200 -0.014 0.000 2.118 104 E HA -0.125 4.221 4.350 -0.008 0.000 0.195 104 E C 2.052 178.635 176.600 -0.028 0.000 0.992 104 E CA 2.810 59.208 56.400 -0.004 0.000 0.804 104 E CB -1.657 28.017 29.700 -0.043 0.000 0.741 104 E HN 0.687 nan 8.360 nan 0.000 0.458 105 H N -0.632 118.344 119.070 -0.156 0.000 2.557 105 H HA 0.379 4.931 4.556 -0.008 0.000 0.281 105 H C 1.328 176.318 175.328 -0.564 0.000 0.990 105 H CA 0.178 55.976 56.048 -0.416 0.000 1.278 105 H CB 0.057 29.658 29.762 -0.268 0.000 1.451 105 H HN 0.475 nan 8.280 nan 0.000 0.516 106 N N 1.051 119.618 118.700 -0.222 0.000 2.438 106 N HA 0.435 5.170 4.740 -0.008 0.000 0.282 106 N C -1.034 174.445 175.510 -0.051 0.000 1.037 106 N CA -0.196 52.756 53.050 -0.164 0.000 0.942 106 N CB 1.483 39.915 38.487 -0.092 0.000 1.136 106 N HN 0.377 nan 8.380 nan 0.000 0.481 107 S N 1.538 117.165 115.700 -0.123 0.000 2.568 107 S HA 0.443 4.908 4.470 -0.008 0.000 0.302 107 S C -0.625 173.994 174.600 0.031 0.000 1.082 107 S CA -0.724 57.449 58.200 -0.046 0.000 1.009 107 S CB 1.644 64.798 63.200 -0.077 0.000 1.069 107 S HN 0.387 nan 8.310 nan 0.000 0.500 108 L N 2.824 124.084 121.223 0.063 0.000 2.307 108 L HA 0.593 4.929 4.340 -0.008 0.000 0.284 108 L C -0.515 176.431 176.870 0.125 0.000 1.023 108 L CA -0.279 54.622 54.840 0.101 0.000 0.810 108 L CB 0.921 43.004 42.059 0.039 0.000 1.231 108 L HN 0.834 nan 8.230 nan 0.000 0.423 109 E N 2.239 122.537 120.200 0.164 0.000 2.288 109 E HA 0.541 4.887 4.350 -0.008 0.000 0.268 109 E C -1.352 175.302 176.600 0.091 0.000 0.885 109 E CA -0.868 55.605 56.400 0.122 0.000 0.767 109 E CB 1.886 31.670 29.700 0.140 0.000 1.220 109 E HN 0.524 nan 8.360 nan 0.000 0.427 110 T N 0.553 115.142 114.554 0.060 0.000 2.779 110 T HA 0.595 4.940 4.350 -0.008 0.000 0.280 110 T C -0.127 174.590 174.700 0.028 0.000 0.987 110 T CA -0.757 61.371 62.100 0.047 0.000 0.966 110 T CB 0.266 69.155 68.868 0.035 0.000 0.933 110 T HN 0.463 nan 8.240 nan 0.000 0.442 111 I N 4.063 124.647 120.570 0.022 0.000 2.382 111 I HA 0.390 4.555 4.170 -0.008 0.000 0.285 111 I C -0.173 175.944 176.117 0.001 0.000 1.007 111 I CA -1.030 60.273 61.300 0.005 0.000 1.142 111 I CB 1.444 39.444 38.000 -0.000 0.000 1.289 111 I HN 0.572 nan 8.210 nan 0.000 0.453 112 I N 7.199 127.760 120.570 -0.014 0.000 2.371 112 I HA 0.351 4.517 4.170 -0.008 0.000 0.290 112 I C -0.346 175.752 176.117 -0.032 0.000 1.028 112 I CA -0.207 61.082 61.300 -0.017 0.000 1.345 112 I CB 0.703 38.685 38.000 -0.029 0.000 1.407 112 I HN 0.355 nan 8.210 nan 0.000 0.501 113 L N 6.439 127.664 121.223 0.003 0.000 2.370 113 L HA 0.567 4.902 4.340 -0.008 0.000 0.266 113 L C -0.530 176.370 176.870 0.049 0.000 1.002 113 L CA -0.574 54.276 54.840 0.018 0.000 0.818 113 L CB 2.166 44.264 42.059 0.064 0.000 1.325 113 L HN 0.576 nan 8.230 nan 0.000 0.418 114 Q N 1.138 120.972 119.800 0.057 0.000 2.372 114 Q HA 0.770 5.105 4.340 -0.008 0.000 0.273 114 Q C -0.833 175.223 176.000 0.094 0.000 1.078 114 Q CA -0.367 55.489 55.803 0.088 0.000 0.806 114 Q CB 2.876 31.689 28.738 0.125 0.000 1.332 114 Q HN 0.829 nan 8.270 nan 0.000 0.435 115 G N 2.023 110.850 108.800 0.045 0.000 2.333 115 G HA2 0.090 4.045 3.960 -0.008 0.000 0.288 115 G HA3 0.090 4.045 3.960 -0.008 0.000 0.288 115 G C -1.752 173.111 174.900 -0.062 0.000 1.286 115 G CA -0.526 44.587 45.100 0.022 0.000 0.865 115 G HN 0.841 nan 8.290 nan 0.000 0.506 116 N N -1.057 117.608 118.700 -0.058 0.000 2.495 116 N HA 0.470 5.205 4.740 -0.008 0.000 0.280 116 N C 1.512 176.922 175.510 -0.166 0.000 1.168 116 N CA 0.533 53.492 53.050 -0.153 0.000 0.978 116 N CB 1.809 40.228 38.487 -0.113 0.000 1.191 116 N HN 0.846 nan 8.380 nan 0.000 0.497 117 S N 0.095 115.583 115.700 -0.353 0.000 2.383 117 S HA -0.169 4.296 4.470 -0.008 0.000 0.229 117 S C 1.495 176.206 174.600 0.186 0.000 1.030 117 S CA 0.619 58.657 58.200 -0.270 0.000 1.002 117 S CB -0.760 62.220 63.200 -0.367 0.000 0.829 117 S HN 0.465 nan 8.310 nan 0.000 0.467 118 F N 2.534 122.500 119.950 0.026 0.000 2.046 118 F HA -0.014 4.508 4.527 -0.008 0.000 0.297 118 F C 2.672 178.510 175.800 0.062 0.000 1.123 118 F CA 1.095 59.127 58.000 0.053 0.000 1.199 118 F CB -1.310 37.703 39.000 0.021 0.000 0.972 118 F HN 0.323 nan 8.300 nan 0.000 0.474 119 E N 0.058 120.417 120.200 0.266 0.000 2.085 119 E HA -0.223 4.122 4.350 -0.008 0.000 0.194 119 E C 2.353 179.044 176.600 0.151 0.000 0.994 119 E CA 1.588 58.083 56.400 0.159 0.000 0.801 119 E CB -0.329 29.441 29.700 0.116 0.000 0.743 119 E HN 0.378 nan 8.360 nan 0.000 0.453 120 I N 0.648 121.331 120.570 0.188 0.000 2.202 120 I HA -0.263 3.902 4.170 -0.008 0.000 0.242 120 I C 2.649 178.891 176.117 0.208 0.000 1.091 120 I CA 0.971 62.401 61.300 0.217 0.000 1.368 120 I CB -0.142 38.062 38.000 0.340 0.000 1.058 120 I HN 0.082 nan 8.210 nan 0.000 0.410 121 Q N 1.275 121.234 119.800 0.264 0.000 2.124 121 Q HA -0.227 4.108 4.340 -0.008 0.000 0.202 121 Q C 2.191 178.256 176.000 0.108 0.000 0.977 121 Q CA 1.659 57.574 55.803 0.187 0.000 0.850 121 Q CB -0.277 28.605 28.738 0.240 0.000 0.901 121 Q HN 0.296 nan 8.270 nan 0.000 0.429 122 R N -0.785 119.778 120.500 0.106 0.000 2.092 122 R HA -0.105 4.230 4.340 -0.008 0.000 0.231 122 R C 2.032 178.353 176.300 0.035 0.000 1.119 122 R CA 1.133 57.263 56.100 0.050 0.000 0.970 122 R CB -0.383 29.937 30.300 0.034 0.000 0.864 122 R HN 0.374 nan 8.270 nan 0.000 0.440 123 L N 1.399 122.652 121.223 0.050 0.000 2.012 123 L HA -0.230 4.105 4.340 -0.008 0.000 0.210 123 L C 2.435 179.310 176.870 0.009 0.000 1.073 123 L CA 1.937 56.794 54.840 0.029 0.000 0.748 123 L CB -0.806 41.279 42.059 0.043 0.000 0.891 123 L HN 0.319 nan 8.230 nan 0.000 0.431 124 Q N -0.289 119.520 119.800 0.016 0.000 2.050 124 Q HA -0.211 4.125 4.340 -0.008 0.000 0.202 124 Q C 2.281 178.265 176.000 -0.027 0.000 0.980 124 Q CA 2.318 58.112 55.803 -0.015 0.000 0.840 124 Q CB -0.360 28.366 28.738 -0.021 0.000 0.898 124 Q HN 0.654 nan 8.270 nan 0.000 0.424 125 L N 0.486 121.701 121.223 -0.012 0.000 2.046 125 L HA -0.190 4.145 4.340 -0.008 0.000 0.208 125 L C 2.510 179.368 176.870 -0.021 0.000 1.077 125 L CA 1.498 56.327 54.840 -0.019 0.000 0.747 125 L CB -0.368 41.686 42.059 -0.008 0.000 0.896 125 L HN 0.253 nan 8.230 nan 0.000 0.432 126 E N 0.149 120.340 120.200 -0.016 0.000 2.047 126 E HA -0.193 4.152 4.350 -0.008 0.000 0.191 126 E C 2.312 178.897 176.600 -0.026 0.000 0.987 126 E CA 1.118 57.507 56.400 -0.019 0.000 0.799 126 E CB -0.040 29.651 29.700 -0.015 0.000 0.752 126 E HN 0.461 nan 8.360 nan 0.000 0.449 127 I N 0.774 121.324 120.570 -0.033 0.000 2.226 127 I HA -0.166 4.000 4.170 -0.008 0.000 0.245 127 I C 2.480 178.577 176.117 -0.034 0.000 1.100 127 I CA 1.100 62.374 61.300 -0.043 0.000 1.374 127 I CB -0.464 37.502 38.000 -0.055 0.000 1.057 127 I HN 0.171 nan 8.210 nan 0.000 0.413 128 G N 0.228 109.004 108.800 -0.039 0.000 2.498 128 G HA2 -0.154 3.802 3.960 -0.008 0.000 0.219 128 G HA3 -0.154 3.802 3.960 -0.008 0.000 0.219 128 G C 1.542 176.428 174.900 -0.022 0.000 1.119 128 G CA 0.756 45.831 45.100 -0.041 0.000 0.766 128 G HN 0.525 nan 8.290 nan 0.000 0.552 129 G N -0.163 108.626 108.800 -0.019 0.000 2.939 129 G HA2 0.313 4.268 3.960 -0.008 0.000 0.210 129 G HA3 0.313 4.268 3.960 -0.008 0.000 0.210 129 G C 0.585 175.482 174.900 -0.004 0.000 1.160 129 G CA -0.472 44.621 45.100 -0.011 0.000 0.770 129 G HN 0.354 nan 8.290 nan 0.000 0.543 130 L N 1.197 122.418 121.223 -0.003 0.000 2.380 130 L HA 0.329 4.664 4.340 -0.008 0.000 0.273 130 L C 0.931 177.813 176.870 0.020 0.000 1.138 130 L CA -0.985 53.857 54.840 0.004 0.000 0.832 130 L CB 0.849 42.905 42.059 -0.005 0.000 1.124 130 L HN 0.027 nan 8.230 nan 0.000 0.454 131 R N 2.133 122.645 120.500 0.020 0.000 2.522 131 R HA 0.106 4.442 4.340 -0.008 0.000 0.284 131 R C 0.846 177.175 176.300 0.048 0.000 1.032 131 R CA 1.177 57.294 56.100 0.029 0.000 1.049 131 R CB 0.221 30.533 30.300 0.021 0.000 0.956 131 R HN 0.932 nan 8.270 nan 0.000 0.422 132 G N 2.534 111.368 108.800 0.058 0.000 2.213 132 G HA2 -0.256 3.700 3.960 -0.008 0.000 0.236 132 G HA3 -0.256 3.700 3.960 -0.008 0.000 0.236 132 G C -0.231 174.746 174.900 0.129 0.000 0.991 132 G CA 0.079 45.228 45.100 0.083 0.000 0.629 132 G HN 0.532 nan 8.290 nan 0.000 0.517 133 V N 1.203 121.185 119.914 0.113 0.000 2.385 133 V HA 0.471 4.586 4.120 -0.008 0.000 0.269 133 V C 1.237 177.401 176.094 0.116 0.000 1.043 133 V CA 0.263 62.645 62.300 0.136 0.000 0.906 133 V CB 1.492 33.364 31.823 0.082 0.000 0.995 133 V HN 0.218 nan 8.190 nan 0.000 0.467 134 K N 3.559 124.051 120.400 0.154 0.000 2.356 134 K HA 0.322 4.638 4.320 -0.008 0.000 0.195 134 K C -0.322 176.422 176.600 0.239 0.000 1.037 134 K CA 0.480 56.859 56.287 0.152 0.000 1.014 134 K CB 0.225 32.801 32.500 0.128 0.000 0.815 134 K HN 0.546 nan 8.250 nan 0.000 0.507 135 F N -0.674 119.302 119.950 0.044 0.000 2.652 135 F HA 0.506 5.030 4.527 -0.005 0.000 0.320 135 F C -2.079 173.741 175.800 0.034 0.000 1.115 135 F CA -0.909 57.111 58.000 0.032 0.000 1.053 135 F CB 1.217 40.235 39.000 0.030 0.000 1.297 135 F HN -0.201 nan 8.300 nan 0.000 0.471 136 A N 5.953 128.484 122.820 -0.482 0.000 2.530 136 A HA 0.651 4.966 4.320 -0.008 0.000 0.279 136 A C -1.691 175.592 177.584 -0.502 0.000 1.109 136 A CA -0.628 51.214 52.037 -0.324 0.000 0.763 136 A CB 1.289 20.206 19.000 -0.139 0.000 1.257 136 A HN 0.723 nan 8.150 nan 0.000 0.424 137 K N 2.240 122.361 120.400 -0.465 0.000 2.427 137 K HA 0.695 5.010 4.320 -0.008 0.000 0.252 137 K C -1.731 174.794 176.600 -0.124 0.000 0.931 137 K CA -0.707 55.373 56.287 -0.344 0.000 0.793 137 K CB 1.736 33.974 32.500 -0.437 0.000 1.211 137 K HN 0.538 nan 8.250 nan 0.000 0.426 138 L N 2.680 123.832 121.223 -0.118 0.000 2.309 138 L HA 0.459 4.795 4.340 -0.008 0.000 0.282 138 L C -0.857 175.945 176.870 -0.113 0.000 1.036 138 L CA 0.289 55.071 54.840 -0.097 0.000 0.806 138 L CB 1.868 43.853 42.059 -0.124 0.000 1.220 138 L HN 0.663 nan 8.230 nan 0.000 0.429 139 T N 4.950 119.452 114.554 -0.086 0.000 2.743 139 T HA 0.400 4.745 4.350 -0.008 0.000 0.292 139 T C -0.223 174.386 174.700 -0.153 0.000 0.972 139 T CA -0.548 61.494 62.100 -0.095 0.000 0.967 139 T CB 0.414 69.263 68.868 -0.033 0.000 0.926 139 T HN 0.435 nan 8.240 nan 0.000 0.459 140 K N 1.900 122.130 120.400 -0.282 0.000 2.110 140 K HA 0.785 5.100 4.320 -0.008 0.000 0.263 140 K C -0.443 176.083 176.600 -0.124 0.000 0.975 140 K CA -0.723 55.289 56.287 -0.458 0.000 0.895 140 K CB 1.677 33.489 32.500 -1.148 0.000 1.060 140 K HN 0.628 nan 8.250 nan 0.000 0.448 141 A N 1.270 124.199 122.820 0.182 0.000 2.413 141 A HA 0.666 4.981 4.320 -0.008 0.000 0.307 141 A C -0.981 176.876 177.584 0.455 0.000 1.087 141 A CA -0.664 51.529 52.037 0.260 0.000 0.750 141 A CB 1.654 20.814 19.000 0.267 0.000 1.296 141 A HN 0.537 nan 8.150 nan 0.000 0.423 142 S N -0.071 115.705 115.700 0.127 0.000 2.542 142 S HA 0.427 4.893 4.470 -0.008 0.000 0.293 142 S C 1.291 175.558 174.600 -0.554 0.000 1.089 142 S CA 0.061 58.218 58.200 -0.070 0.000 0.961 142 S CB 1.838 64.985 63.200 -0.088 0.000 1.062 142 S HN 1.236 nan 8.310 nan 0.000 0.483 143 S N 1.856 117.242 115.700 -0.524 0.000 2.419 143 S HA -0.187 4.278 4.470 -0.008 0.000 0.235 143 S C 1.657 175.827 174.600 -0.717 0.000 1.019 143 S CA 1.459 59.076 58.200 -0.971 0.000 0.982 143 S CB -0.887 62.069 63.200 -0.405 0.000 0.789 143 S HN 0.824 nan 8.310 nan 0.000 0.490 144 F N 2.003 121.771 119.950 -0.304 0.000 2.333 144 F HA 0.220 4.742 4.527 -0.007 0.000 0.300 144 F C 1.837 177.551 175.800 -0.143 0.000 1.083 144 F CA 0.712 58.607 58.000 -0.175 0.000 1.395 144 F CB -0.806 38.143 39.000 -0.085 0.000 1.056 144 F HN 0.180 nan 8.300 nan 0.000 0.529 145 E N -0.167 119.584 120.200 -0.748 0.000 2.216 145 E HA -0.121 4.224 4.350 -0.008 0.000 0.192 145 E C 0.956 177.510 176.600 -0.077 0.000 0.988 145 E CA 1.432 57.620 56.400 -0.354 0.000 0.834 145 E CB -0.243 29.250 29.700 -0.346 0.000 0.772 145 E HN 0.833 nan 8.360 nan 0.000 0.479 146 Y N -2.552 117.701 120.300 -0.079 0.000 2.540 146 Y HA 0.419 4.965 4.550 -0.007 0.000 0.257 146 Y C 0.395 176.293 175.900 -0.002 0.000 1.090 146 Y CA -0.868 57.215 58.100 -0.029 0.000 1.242 146 Y CB 0.035 38.475 38.460 -0.033 0.000 1.325 146 Y HN -0.234 nan 8.280 nan 0.000 0.544 147 N N 0.000 118.628 118.700 -0.121 0.000 1.763 147 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 147 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 147 N CB 0.000 38.433 38.487 -0.090 0.000 1.341 147 N HN 0.000 nan 8.380 nan 0.000 0.667