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 2zgl_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLNAGA GNPNNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQENVI IFNSRQPDGP WLVEQRVSDV ANQFAGIDGK DATA SEQUENCE AMVTVFDHGD KYQVVINEKT VIQYTKQISG LTSSLSYNAT EETSIFSTVV DATA SEQUENCE EAVTYTGLAL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.320 176.300 0.034 0.000 1.140 0 M CA 0.000 55.316 55.300 0.026 0.000 0.988 0 M CB 0.000 32.612 32.600 0.020 0.000 1.302 1 Q N 0.895 120.718 119.800 0.039 0.000 2.288 1 Q HA 0.816 5.155 4.340 -0.000 0.000 0.254 1 Q C 0.234 176.260 176.000 0.044 0.000 0.932 1 Q CA 0.734 56.569 55.803 0.054 0.000 0.902 1 Q CB 1.519 30.298 28.738 0.068 0.000 1.203 1 Q HN 0.970 nan 8.270 nan 0.000 0.415 2 G N -0.055 108.770 108.800 0.042 0.000 2.672 2 G HA2 0.657 4.617 3.960 -0.000 0.000 0.292 2 G HA3 0.657 4.617 3.960 -0.000 0.000 0.292 2 G C -1.540 173.340 174.900 -0.034 0.000 1.375 2 G CA -0.596 44.508 45.100 0.007 0.000 0.890 2 G HN 0.409 nan 8.290 nan 0.000 0.476 3 V N 1.577 121.436 119.914 -0.093 0.000 2.487 3 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 3 V C -0.742 175.222 176.094 -0.217 0.000 1.028 3 V CA -1.041 61.124 62.300 -0.225 0.000 0.860 3 V CB 1.672 33.372 31.823 -0.204 0.000 0.991 3 V HN 0.683 nan 8.190 nan 0.000 0.427 4 N N 4.474 123.019 118.700 -0.259 0.000 2.296 4 N HA 0.620 5.360 4.740 -0.000 0.000 0.294 4 N C -1.265 173.999 175.510 -0.411 0.000 1.033 4 N CA -0.405 52.460 53.050 -0.309 0.000 0.839 4 N CB 2.901 41.282 38.487 -0.177 0.000 1.395 4 N HN 0.512 nan 8.380 nan 0.000 0.479 5 I N 2.612 122.859 120.570 -0.538 0.000 2.378 5 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 5 I C -1.083 174.693 176.117 -0.569 0.000 0.992 5 I CA -0.674 60.382 61.300 -0.407 0.000 1.154 5 I CB 0.835 38.676 38.000 -0.265 0.000 1.315 5 I HN 0.338 nan 8.210 nan 0.000 0.448 6 Y N 3.595 123.858 120.300 -0.061 0.000 2.391 6 Y HA 0.360 4.910 4.550 -0.000 0.000 0.341 6 Y C -0.231 175.673 175.900 0.007 0.000 0.965 6 Y CA -0.863 57.225 58.100 -0.021 0.000 1.067 6 Y CB 1.345 39.800 38.460 -0.008 0.000 1.199 6 Y HN 0.453 nan 8.280 nan 0.000 0.450 7 N N 4.194 122.984 118.700 0.150 0.000 2.500 7 N HA 0.445 5.185 4.740 -0.000 0.000 0.236 7 N C -1.220 174.390 175.510 0.166 0.000 1.022 7 N CA -0.304 52.819 53.050 0.121 0.000 0.935 7 N CB 0.793 39.320 38.487 0.067 0.000 1.147 7 N HN 0.476 nan 8.380 nan 0.000 0.512 8 I N 1.886 122.581 120.570 0.209 0.000 2.291 8 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 8 I C 0.198 176.505 176.117 0.318 0.000 1.050 8 I CA -0.403 61.053 61.300 0.260 0.000 1.245 8 I CB 0.812 39.011 38.000 0.333 0.000 1.405 8 I HN 0.348 nan 8.210 nan 0.000 0.478 9 S N 4.735 120.568 115.700 0.221 0.000 2.564 9 S HA 0.388 4.858 4.470 -0.000 0.000 0.278 9 S C 0.602 175.280 174.600 0.131 0.000 1.333 9 S CA -0.796 57.517 58.200 0.188 0.000 1.048 9 S CB 1.210 64.471 63.200 0.102 0.000 0.900 9 S HN 0.736 nan 8.310 nan 0.000 0.505 10 A N 1.911 124.740 122.820 0.014 0.000 2.567 10 A HA 0.445 4.765 4.320 -0.000 0.000 0.240 10 A C 1.496 178.937 177.584 -0.238 0.000 1.053 10 A CA 0.364 52.124 52.037 -0.460 0.000 0.755 10 A CB -1.075 17.685 19.000 -0.400 0.000 0.978 10 A HN 1.895 nan 8.150 nan 0.000 0.507 11 G N 1.575 110.220 108.800 -0.259 0.000 2.141 11 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.242 11 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.242 11 G C 0.382 175.269 174.900 -0.021 0.000 0.982 11 G CA 1.059 46.100 45.100 -0.098 0.000 0.662 11 G HN 2.406 nan 8.290 nan 0.000 0.527 12 T N -2.074 112.487 114.554 0.011 0.000 2.887 12 T HA 0.853 5.203 4.350 -0.000 0.000 0.292 12 T C -0.080 174.674 174.700 0.089 0.000 1.087 12 T CA 0.405 62.533 62.100 0.046 0.000 1.009 12 T CB 2.286 71.187 68.868 0.055 0.000 1.203 12 T HN 1.508 nan 8.240 nan 0.000 0.518 13 S N -0.239 115.495 115.700 0.056 0.000 2.638 13 S HA 0.849 5.318 4.470 -0.000 0.000 0.302 13 S C -0.984 173.638 174.600 0.035 0.000 1.096 13 S CA -0.852 57.383 58.200 0.059 0.000 0.953 13 S CB 1.704 64.874 63.200 -0.049 0.000 1.107 13 S HN 1.238 nan 8.310 nan 0.000 0.503 14 V N 0.742 120.668 119.914 0.021 0.000 2.841 14 V HA 0.478 4.598 4.120 -0.000 0.000 0.310 14 V C -1.700 174.345 176.094 -0.082 0.000 1.090 14 V CA -0.753 61.539 62.300 -0.014 0.000 0.930 14 V CB 2.051 33.872 31.823 -0.004 0.000 1.014 14 V HN 1.055 nan 8.190 nan 0.000 0.425 15 D N 5.270 125.640 120.400 -0.049 0.000 2.225 15 D HA 0.381 5.021 4.640 -0.000 0.000 0.248 15 D C -0.199 176.062 176.300 -0.065 0.000 1.096 15 D CA 0.036 54.005 54.000 -0.051 0.000 0.863 15 D CB 1.893 42.686 40.800 -0.011 0.000 1.156 15 D HN 0.432 nan 8.370 nan 0.000 0.450 16 L N 1.717 122.880 121.223 -0.100 0.000 2.380 16 L HA 0.203 4.543 4.340 -0.000 0.000 0.273 16 L C 1.576 178.508 176.870 0.103 0.000 1.138 16 L CA -0.480 54.325 54.840 -0.060 0.000 0.832 16 L CB 1.134 43.140 42.059 -0.088 0.000 1.124 16 L HN 0.459 nan 8.230 nan 0.000 0.454 17 A N 3.205 126.163 122.820 0.230 0.000 1.929 17 A HA 0.240 4.560 4.320 -0.000 0.000 0.216 17 A C 1.023 178.662 177.584 0.092 0.000 1.176 17 A CA 1.223 53.342 52.037 0.137 0.000 0.628 17 A CB -0.069 19.001 19.000 0.116 0.000 0.816 17 A HN 0.727 nan 8.150 nan 0.000 0.444 18 A N 0.614 123.498 122.820 0.108 0.000 2.319 18 A HA 0.646 4.966 4.320 -0.000 0.000 0.310 18 A C -2.809 174.815 177.584 0.068 0.000 1.152 18 A CA -1.827 50.253 52.037 0.072 0.000 0.783 18 A CB 0.875 19.912 19.000 0.061 0.000 1.184 18 A HN 0.190 nan 8.150 nan 0.000 0.474 19 P HA 0.245 nan 4.420 nan 0.000 0.272 19 P C -0.520 176.818 177.300 0.063 0.000 1.223 19 P CA -0.047 63.085 63.100 0.054 0.000 0.784 19 P CB 1.089 32.820 31.700 0.053 0.000 0.923 20 V N 2.152 122.109 119.914 0.072 0.000 2.350 20 V HA 0.338 4.458 4.120 -0.000 0.000 0.276 20 V C 0.903 177.065 176.094 0.113 0.000 1.028 20 V CA 0.232 62.587 62.300 0.091 0.000 0.860 20 V CB 0.900 32.778 31.823 0.091 0.000 0.990 20 V HN 0.755 nan 8.190 nan 0.000 0.453 21 T N 2.847 117.463 114.554 0.104 0.000 2.676 21 T HA 0.352 4.702 4.350 -0.000 0.000 0.269 21 T C 0.126 174.882 174.700 0.094 0.000 0.952 21 T CA -0.327 61.830 62.100 0.095 0.000 1.040 21 T CB 1.667 70.575 68.868 0.066 0.000 1.352 21 T HN 0.600 nan 8.240 nan 0.000 0.554 22 T N 1.437 116.026 114.554 0.058 0.000 2.866 22 T HA 0.402 4.751 4.350 -0.000 0.000 0.293 22 T C 1.309 176.040 174.700 0.052 0.000 1.005 22 T CA 1.235 63.357 62.100 0.035 0.000 1.162 22 T CB -0.123 68.735 68.868 -0.016 0.000 0.968 22 T HN 1.204 nan 8.240 nan 0.000 0.530 23 G N 3.221 112.070 108.800 0.082 0.000 2.213 23 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.236 23 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.236 23 G C -0.080 174.909 174.900 0.149 0.000 0.991 23 G CA -0.185 44.978 45.100 0.106 0.000 0.629 23 G HN 0.661 nan 8.290 nan 0.000 0.517 24 D N 0.106 120.595 120.400 0.148 0.000 2.387 24 D HA 0.722 5.362 4.640 -0.000 0.000 0.251 24 D C 0.741 177.131 176.300 0.150 0.000 1.141 24 D CA 0.082 54.171 54.000 0.148 0.000 0.987 24 D CB 1.216 42.092 40.800 0.126 0.000 1.116 24 D HN 0.340 nan 8.370 nan 0.000 0.491 25 I N 0.254 120.895 120.570 0.117 0.000 2.686 25 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 25 I C -0.896 175.252 176.117 0.052 0.000 1.114 25 I CA -1.066 60.236 61.300 0.004 0.000 1.038 25 I CB 2.506 40.436 38.000 -0.117 0.000 1.238 25 I HN -0.065 nan 8.210 nan 0.000 0.420 26 V N 4.753 124.633 119.914 -0.057 0.000 2.638 26 V HA 0.661 4.781 4.120 -0.000 0.000 0.306 26 V C -0.753 175.223 176.094 -0.195 0.000 1.052 26 V CA 0.177 62.404 62.300 -0.121 0.000 0.885 26 V CB 2.291 34.012 31.823 -0.170 0.000 0.999 26 V HN 0.847 nan 8.190 nan 0.000 0.424 27 T N 7.232 121.652 114.554 -0.224 0.000 2.861 27 T HA 0.639 4.989 4.350 -0.000 0.000 0.287 27 T C -1.114 173.348 174.700 -0.396 0.000 1.003 27 T CA -0.051 61.890 62.100 -0.264 0.000 0.977 27 T CB 1.171 69.903 68.868 -0.226 0.000 0.996 27 T HN 0.411 nan 8.240 nan 0.000 0.448 28 F N 2.377 122.166 119.950 -0.268 0.000 2.427 28 F HA 0.637 5.164 4.527 -0.000 0.000 0.346 28 F C -0.425 175.116 175.800 -0.432 0.000 1.120 28 F CA -1.103 56.773 58.000 -0.208 0.000 1.033 28 F CB 0.929 39.818 39.000 -0.185 0.000 1.126 28 F HN 0.433 nan 8.300 nan 0.000 0.462 29 F N 1.503 121.415 119.950 -0.063 0.000 2.444 29 F HA 0.451 4.977 4.527 -0.000 0.000 0.342 29 F C 0.275 175.916 175.800 -0.265 0.000 1.121 29 F CA -0.743 57.169 58.000 -0.147 0.000 0.997 29 F CB 1.935 40.884 39.000 -0.084 0.000 1.130 29 F HN 0.299 nan 8.300 nan 0.000 0.454 30 S N 0.987 116.535 115.700 -0.253 0.000 2.454 30 S HA 0.331 4.801 4.470 -0.000 0.000 0.306 30 S C 0.545 175.074 174.600 -0.118 0.000 1.100 30 S CA -0.575 57.419 58.200 -0.342 0.000 1.087 30 S CB 0.866 63.578 63.200 -0.814 0.000 1.019 30 S HN 0.674 nan 8.310 nan 0.000 0.480 31 S N 3.130 118.799 115.700 -0.053 0.000 2.710 31 S HA 0.603 5.073 4.470 -0.000 0.000 0.224 31 S C 0.333 174.930 174.600 -0.005 0.000 0.948 31 S CA -0.035 58.159 58.200 -0.011 0.000 0.949 31 S CB -0.381 62.818 63.200 -0.001 0.000 0.778 31 S HN 1.084 nan 8.310 nan 0.000 0.498 32 A N 0.546 123.360 122.820 -0.010 0.000 2.601 32 A HA 0.713 5.033 4.320 -0.000 0.000 0.291 32 A C -1.671 175.922 177.584 0.016 0.000 1.075 32 A CA -0.737 51.303 52.037 0.006 0.000 0.671 32 A CB 0.969 19.980 19.000 0.019 0.000 1.277 32 A HN 0.449 nan 8.150 nan 0.000 0.417 33 L N 2.128 123.335 121.223 -0.027 0.000 2.518 33 L HA 0.382 4.722 4.340 -0.000 0.000 0.262 33 L C -1.203 175.592 176.870 -0.126 0.000 0.982 33 L CA -0.571 54.203 54.840 -0.110 0.000 0.873 33 L CB 1.346 43.308 42.059 -0.161 0.000 1.198 33 L HN 0.778 nan 8.230 nan 0.000 0.427 34 N N 6.579 125.193 118.700 -0.143 0.000 2.918 34 N HA 0.218 4.958 4.740 -0.000 0.000 0.247 34 N C 0.771 176.190 175.510 -0.152 0.000 1.117 34 N CA -0.239 52.741 53.050 -0.117 0.000 1.005 34 N CB 1.349 39.786 38.487 -0.084 0.000 1.297 34 N HN 0.633 nan 8.380 nan 0.000 0.513 35 L N 0.358 121.499 121.223 -0.136 0.000 2.599 35 L HA 0.082 4.422 4.340 -0.000 0.000 0.230 35 L C 0.711 177.539 176.870 -0.071 0.000 1.141 35 L CA 0.621 55.391 54.840 -0.117 0.000 0.877 35 L CB -0.214 41.791 42.059 -0.089 0.000 1.009 35 L HN 0.286 nan 8.230 nan 0.000 0.447 36 N N -0.038 118.625 118.700 -0.062 0.000 2.234 36 N HA 0.231 4.971 4.740 -0.000 0.000 0.227 36 N C 0.468 175.952 175.510 -0.043 0.000 1.151 36 N CA -0.359 52.666 53.050 -0.042 0.000 0.865 36 N CB 0.800 39.269 38.487 -0.031 0.000 1.066 36 N HN 0.152 nan 8.380 nan 0.000 0.515 37 A N 0.587 123.372 122.820 -0.058 0.000 2.406 37 A HA 0.513 4.833 4.320 -0.000 0.000 0.243 37 A C 1.102 178.661 177.584 -0.043 0.000 1.082 37 A CA -0.165 51.840 52.037 -0.053 0.000 0.786 37 A CB 0.037 18.993 19.000 -0.074 0.000 1.029 37 A HN 0.232 nan 8.150 nan 0.000 0.495 38 G N -0.593 108.186 108.800 -0.034 0.000 2.631 38 G HA2 0.527 4.487 3.960 -0.000 0.000 0.271 38 G HA3 0.527 4.487 3.960 -0.000 0.000 0.271 38 G C 0.525 175.407 174.900 -0.031 0.000 1.302 38 G CA 0.072 45.156 45.100 -0.028 0.000 1.002 38 G HN 1.585 nan 8.290 nan 0.000 0.519 39 A N -0.807 121.997 122.820 -0.025 0.000 2.462 39 A HA 0.586 4.906 4.320 -0.000 0.000 0.243 39 A C 1.108 178.675 177.584 -0.028 0.000 1.076 39 A CA 0.390 52.411 52.037 -0.026 0.000 0.773 39 A CB -0.082 18.905 19.000 -0.021 0.000 1.010 39 A HN 1.323 nan 8.150 nan 0.000 0.493 40 G N 0.086 108.868 108.800 -0.031 0.000 0.000 40 G HA2 0.366 4.326 3.960 -0.000 0.000 0.000 40 G HA3 0.366 4.326 3.960 -0.000 0.000 0.000 40 G C 0.242 175.128 174.900 -0.024 0.000 0.000 40 G CA -0.111 44.971 45.100 -0.031 0.000 0.000 40 G HN 1.046 nan 8.290 nan 0.000 0.000 41 N N -0.401 118.287 118.700 -0.020 0.000 2.644 41 N HA 0.245 4.985 4.740 -0.000 0.000 0.313 41 N C -1.661 173.845 175.510 -0.008 0.000 1.863 41 N CA -0.921 52.122 53.050 -0.012 0.000 0.918 41 N CB 1.524 40.007 38.487 -0.007 0.000 1.320 41 N HN 0.339 nan 8.380 nan 0.000 0.490 42 P HA 0.092 nan 4.420 nan 0.000 0.251 42 P C -0.538 176.738 177.300 -0.040 0.000 1.223 42 P CA 0.066 63.148 63.100 -0.030 0.000 0.796 42 P CB 0.270 31.947 31.700 -0.038 0.000 1.068 43 N N 0.657 119.335 118.700 -0.036 0.000 2.518 43 N HA 0.129 4.869 4.740 -0.000 0.000 0.283 43 N C 0.978 176.469 175.510 -0.031 0.000 1.119 43 N CA -0.523 52.501 53.050 -0.042 0.000 0.983 43 N CB 0.805 39.271 38.487 -0.035 0.000 1.139 43 N HN -0.043 nan 8.380 nan 0.000 0.465 44 N N 0.095 118.774 118.700 -0.035 0.000 2.387 44 N HA 0.032 4.772 4.740 -0.000 0.000 0.176 44 N C -0.401 175.078 175.510 -0.052 0.000 1.022 44 N CA 1.011 54.029 53.050 -0.054 0.000 0.883 44 N CB 0.537 38.972 38.487 -0.087 0.000 1.019 44 N HN 0.467 nan 8.380 nan 0.000 0.435 45 T N -0.059 114.481 114.554 -0.022 0.000 2.932 45 T HA 0.343 4.693 4.350 -0.000 0.000 0.318 45 T C -0.767 174.011 174.700 0.131 0.000 1.265 45 T CA -0.728 61.394 62.100 0.036 0.000 1.036 45 T CB 2.419 71.190 68.868 -0.163 0.000 1.209 45 T HN 0.128 nan 8.240 nan 0.000 0.484 46 T N 0.548 115.193 114.554 0.153 0.000 2.909 46 T HA 0.813 5.163 4.350 -0.000 0.000 0.299 46 T C -1.248 173.530 174.700 0.130 0.000 1.073 46 T CA -0.889 61.250 62.100 0.065 0.000 0.999 46 T CB 0.999 69.903 68.868 0.059 0.000 1.098 46 T HN 0.448 nan 8.240 nan 0.000 0.477 47 L N 2.775 123.979 121.223 -0.032 0.000 2.385 47 L HA 0.625 4.965 4.340 -0.000 0.000 0.273 47 L C -0.605 176.173 176.870 -0.154 0.000 0.990 47 L CA -0.998 53.722 54.840 -0.201 0.000 0.821 47 L CB 1.869 43.576 42.059 -0.587 0.000 1.279 47 L HN 0.704 nan 8.230 nan 0.000 0.412 48 N N 4.336 123.003 118.700 -0.056 0.000 2.225 48 N HA 0.599 5.338 4.740 -0.000 0.000 0.298 48 N C -1.382 174.001 175.510 -0.212 0.000 1.076 48 N CA -0.607 52.348 53.050 -0.159 0.000 0.792 48 N CB 3.099 41.404 38.487 -0.303 0.000 1.498 48 N HN 0.372 nan 8.380 nan 0.000 0.474 49 L N 2.062 123.090 121.223 -0.324 0.000 2.325 49 L HA 0.557 4.897 4.340 -0.000 0.000 0.281 49 L C -0.886 175.785 176.870 -0.331 0.000 1.004 49 L CA -0.603 54.126 54.840 -0.186 0.000 0.823 49 L CB 0.570 42.537 42.059 -0.152 0.000 1.236 49 L HN 0.360 nan 8.230 nan 0.000 0.415 50 F N 1.216 121.158 119.950 -0.013 0.000 2.492 50 F HA 0.696 5.223 4.527 -0.000 0.000 0.327 50 F C 0.782 176.582 175.800 0.000 0.000 1.079 50 F CA -0.537 57.432 58.000 -0.052 0.000 0.967 50 F CB 1.748 40.662 39.000 -0.143 0.000 1.169 50 F HN 0.498 nan 8.300 nan 0.000 0.472 51 A N 1.354 124.304 122.820 0.217 0.000 2.259 51 A HA 0.311 4.631 4.320 -0.000 0.000 0.278 51 A C 1.167 178.818 177.584 0.111 0.000 1.107 51 A CA -0.396 51.729 52.037 0.148 0.000 0.828 51 A CB 0.284 19.364 19.000 0.133 0.000 1.111 51 A HN 0.915 nan 8.150 nan 0.000 0.498 52 E N 0.349 120.594 120.200 0.074 0.000 2.153 52 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 52 E C 0.842 177.455 176.600 0.021 0.000 0.988 52 E CA 1.408 57.832 56.400 0.040 0.000 0.811 52 E CB -0.139 29.581 29.700 0.034 0.000 0.746 52 E HN 0.758 nan 8.360 nan 0.000 0.466 53 N N -0.227 118.494 118.700 0.034 0.000 2.383 53 N HA -0.011 4.729 4.740 -0.000 0.000 0.192 53 N C 1.104 176.620 175.510 0.010 0.000 1.141 53 N CA 0.966 54.027 53.050 0.019 0.000 0.851 53 N CB 0.655 39.159 38.487 0.028 0.000 0.976 53 N HN 0.184 nan 8.380 nan 0.000 0.465 54 G N -1.316 107.493 108.800 0.015 0.000 2.175 54 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 54 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 54 G C 0.255 175.222 174.900 0.112 0.000 0.982 54 G CA 0.103 45.191 45.100 -0.019 0.000 0.641 54 G HN 0.801 nan 8.290 nan 0.000 0.527 55 A N -0.214 122.691 122.820 0.143 0.000 2.498 55 A HA 0.560 4.880 4.320 -0.000 0.000 0.239 55 A C -0.004 177.724 177.584 0.241 0.000 1.068 55 A CA 0.055 52.205 52.037 0.188 0.000 0.766 55 A CB 0.122 19.210 19.000 0.147 0.000 1.003 55 A HN 0.693 nan 8.150 nan 0.000 0.497 56 Y N 2.775 123.146 120.300 0.118 0.000 2.556 56 Y HA 0.172 4.722 4.550 -0.000 0.000 0.352 56 Y C 0.925 176.866 175.900 0.068 0.000 1.006 56 Y CA -0.385 57.712 58.100 -0.005 0.000 1.277 56 Y CB 0.621 39.106 38.460 0.042 0.000 1.136 56 Y HN 0.576 nan 8.280 nan 0.000 0.523 57 L N 3.125 124.440 121.223 0.154 0.000 2.109 57 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 57 L C 0.041 177.051 176.870 0.232 0.000 1.086 57 L CA 0.965 55.956 54.840 0.250 0.000 0.760 57 L CB -0.453 41.768 42.059 0.270 0.000 0.910 57 L HN 0.475 nan 8.230 nan 0.000 0.437 58 L N -1.485 119.739 121.223 0.002 0.000 2.516 58 L HA 0.398 4.738 4.340 -0.000 0.000 0.267 58 L C -1.363 175.481 176.870 -0.042 0.000 0.957 58 L CA -0.548 54.206 54.840 -0.143 0.000 0.860 58 L CB 1.380 43.133 42.059 -0.510 0.000 1.265 58 L HN 0.141 nan 8.230 nan 0.000 0.403 59 H N 5.194 124.200 119.070 -0.107 0.000 2.587 59 H HA 0.685 5.241 4.556 -0.000 0.000 0.325 59 H C -1.378 173.769 175.328 -0.301 0.000 1.012 59 H CA -0.471 55.514 56.048 -0.105 0.000 1.213 59 H CB 0.974 30.707 29.762 -0.048 0.000 1.431 59 H HN 0.586 nan 8.280 nan 0.000 0.492 60 I N 4.703 124.886 120.570 -0.646 0.000 2.355 60 I HA 0.537 4.707 4.170 -0.000 0.000 0.288 60 I C -0.388 175.174 176.117 -0.925 0.000 0.999 60 I CA -0.804 59.985 61.300 -0.852 0.000 1.163 60 I CB 1.525 39.183 38.000 -0.571 0.000 1.316 60 I HN 0.696 nan 8.210 nan 0.000 0.454 61 A N 6.875 129.059 122.820 -1.060 0.000 2.330 61 A HA 0.794 5.114 4.320 -0.000 0.000 0.313 61 A C -1.101 176.079 177.584 -0.673 0.000 1.124 61 A CA -0.339 51.269 52.037 -0.714 0.000 0.774 61 A CB 0.516 19.139 19.000 -0.629 0.000 1.198 61 A HN 0.515 nan 8.150 nan 0.000 0.465 62 F N 1.620 121.372 119.950 -0.330 0.000 2.404 62 F HA 0.549 5.076 4.527 -0.000 0.000 0.354 62 F C 0.887 176.568 175.800 -0.200 0.000 1.122 62 F CA -0.108 57.740 58.000 -0.253 0.000 1.080 62 F CB 1.710 40.557 39.000 -0.254 0.000 1.131 62 F HN 0.494 nan 8.300 nan 0.000 0.471 63 R N 4.607 125.093 120.500 -0.023 0.000 2.422 63 R HA 0.381 4.721 4.340 -0.000 0.000 0.307 63 R C 0.455 176.746 176.300 -0.015 0.000 1.004 63 R CA -0.460 55.617 56.100 -0.038 0.000 0.882 63 R CB 1.459 31.714 30.300 -0.076 0.000 1.164 63 R HN 0.759 nan 8.270 nan 0.000 0.489 64 L N 2.082 123.295 121.223 -0.016 0.000 2.005 64 L HA -0.256 4.083 4.340 -0.000 0.000 0.207 64 L C 2.780 179.641 176.870 -0.015 0.000 1.072 64 L CA 1.259 56.091 54.840 -0.014 0.000 0.744 64 L CB -0.359 41.679 42.059 -0.035 0.000 0.895 64 L HN 0.649 nan 8.230 nan 0.000 0.433 65 Q N 1.010 120.797 119.800 -0.022 0.000 2.045 65 Q HA -0.325 4.015 4.340 -0.000 0.000 0.206 65 Q C 1.752 177.741 176.000 -0.018 0.000 0.991 65 Q CA 2.263 58.055 55.803 -0.019 0.000 0.851 65 Q CB -0.750 27.976 28.738 -0.021 0.000 0.911 65 Q HN 0.598 nan 8.270 nan 0.000 0.418 66 E N 0.861 121.047 120.200 -0.024 0.000 2.418 66 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 66 E C -0.251 176.337 176.600 -0.021 0.000 1.026 66 E CA 0.382 56.766 56.400 -0.026 0.000 0.862 66 E CB -0.058 29.618 29.700 -0.040 0.000 0.799 66 E HN 0.475 nan 8.360 nan 0.000 0.518 67 N N 0.086 118.777 118.700 -0.014 0.000 2.696 67 N HA -0.185 4.555 4.740 -0.000 0.000 0.256 67 N C -1.689 173.817 175.510 -0.006 0.000 1.031 67 N CA 0.838 53.889 53.050 0.001 0.000 0.730 67 N CB -1.079 37.413 38.487 0.007 0.000 0.894 67 N HN 0.112 nan 8.380 nan 0.000 0.544 68 V N 0.849 120.746 119.914 -0.028 0.000 3.178 68 V HA 0.675 4.795 4.120 -0.000 0.000 0.302 68 V C -0.910 175.100 176.094 -0.139 0.000 1.262 68 V CA -0.942 61.323 62.300 -0.058 0.000 1.030 68 V CB 2.018 33.801 31.823 -0.066 0.000 1.074 68 V HN 0.185 nan 8.190 nan 0.000 0.438 69 I N 5.019 125.465 120.570 -0.207 0.000 2.406 69 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 69 I C -0.594 175.191 176.117 -0.554 0.000 0.999 69 I CA -0.445 60.547 61.300 -0.514 0.000 1.124 69 I CB 1.792 39.450 38.000 -0.569 0.000 1.289 69 I HN 0.403 nan 8.210 nan 0.000 0.441 70 I N 5.806 125.931 120.570 -0.741 0.000 2.412 70 I HA 0.419 4.589 4.170 -0.000 0.000 0.296 70 I C -1.027 174.569 176.117 -0.870 0.000 0.987 70 I CA -0.457 60.503 61.300 -0.567 0.000 1.180 70 I CB 1.403 39.153 38.000 -0.417 0.000 1.340 70 I HN 0.329 nan 8.210 nan 0.000 0.455 71 F N 4.840 124.644 119.950 -0.243 0.000 2.529 71 F HA 0.550 5.077 4.527 -0.000 0.000 0.320 71 F C 0.092 175.842 175.800 -0.084 0.000 1.118 71 F CA -0.593 57.243 58.000 -0.273 0.000 0.915 71 F CB 1.453 40.298 39.000 -0.260 0.000 1.161 71 F HN 0.384 nan 8.300 nan 0.000 0.445 72 N N 0.117 118.852 118.700 0.059 0.000 3.308 72 N HA 0.611 5.351 4.740 -0.000 0.000 0.276 72 N C -1.698 174.040 175.510 0.379 0.000 1.533 72 N CA -0.534 52.683 53.050 0.279 0.000 0.878 72 N CB 2.300 40.873 38.487 0.144 0.000 1.566 72 N HN 0.470 nan 8.380 nan 0.000 0.546 73 S N -0.630 115.374 115.700 0.506 0.000 2.618 73 S HA 0.835 5.305 4.470 -0.000 0.000 0.277 73 S C -1.367 173.456 174.600 0.372 0.000 1.138 73 S CA -0.832 57.646 58.200 0.464 0.000 0.844 73 S CB 2.493 65.946 63.200 0.422 0.000 1.127 73 S HN 0.710 nan 8.310 nan 0.000 0.474 74 R N 0.546 121.158 120.500 0.188 0.000 2.644 74 R HA 0.505 4.845 4.340 -0.000 0.000 0.257 74 R C -1.862 174.450 176.300 0.019 0.000 1.082 74 R CA -0.892 55.176 56.100 -0.053 0.000 0.927 74 R CB 0.723 30.639 30.300 -0.640 0.000 1.258 74 R HN 0.416 nan 8.270 nan 0.000 0.459 75 Q N 2.621 122.416 119.800 -0.009 0.000 2.417 75 Q HA 0.217 4.557 4.340 -0.000 0.000 0.241 75 Q C -1.510 174.494 176.000 0.006 0.000 1.008 75 Q CA -1.526 54.291 55.803 0.023 0.000 0.901 75 Q CB 0.766 29.508 28.738 0.007 0.000 1.259 75 Q HN 0.471 nan 8.270 nan 0.000 0.489 76 P HA -0.215 nan 4.420 nan 0.000 0.218 76 P C -0.490 176.802 177.300 -0.014 0.000 1.154 76 P CA 1.726 64.844 63.100 0.031 0.000 0.872 76 P CB 0.362 32.073 31.700 0.018 0.000 0.790 77 D N -1.100 119.280 120.400 -0.032 0.000 2.571 77 D HA 0.240 4.880 4.640 -0.000 0.000 0.239 77 D C 0.997 177.255 176.300 -0.070 0.000 1.267 77 D CA -0.019 53.951 54.000 -0.050 0.000 0.823 77 D CB 0.872 41.654 40.800 -0.031 0.000 1.056 77 D HN 0.135 nan 8.370 nan 0.000 0.494 78 G N 1.643 110.387 108.800 -0.094 0.000 2.521 78 G HA2 0.545 4.505 3.960 -0.000 0.000 0.323 78 G HA3 0.545 4.505 3.960 -0.000 0.000 0.323 78 G C -2.600 172.192 174.900 -0.180 0.000 1.211 78 G CA -1.071 43.970 45.100 -0.098 0.000 0.979 78 G HN -0.159 nan 8.290 nan 0.000 0.490 79 P HA 0.176 nan 4.420 nan 0.000 0.279 79 P C -0.734 176.480 177.300 -0.143 0.000 1.252 79 P CA -0.679 62.332 63.100 -0.150 0.000 0.811 79 P CB 1.119 32.799 31.700 -0.033 0.000 1.035 80 W N 0.949 122.220 121.300 -0.047 0.000 2.257 80 W HA 0.056 4.716 4.660 -0.000 0.000 0.337 80 W C 1.105 177.623 176.519 -0.002 0.000 1.321 80 W CA -0.345 56.968 57.345 -0.053 0.000 1.267 80 W CB -0.176 29.238 29.460 -0.078 0.000 1.187 80 W HN 0.238 nan 8.180 nan 0.000 0.565 81 L N 2.283 123.688 121.223 0.302 0.000 2.867 81 L HA 0.251 4.591 4.340 -0.000 0.000 0.158 81 L C 0.329 177.310 176.870 0.185 0.000 1.387 81 L CA -0.995 53.964 54.840 0.199 0.000 1.696 81 L CB -0.764 41.404 42.059 0.182 0.000 2.480 81 L HN -0.014 nan 8.230 nan 0.000 0.522 82 V N 0.961 120.962 119.914 0.144 0.000 2.421 82 V HA -0.003 4.117 4.120 -0.000 0.000 0.271 82 V C 0.334 176.514 176.094 0.144 0.000 1.031 82 V CA -0.007 62.360 62.300 0.112 0.000 1.032 82 V CB 0.087 31.949 31.823 0.066 0.000 1.009 82 V HN 0.524 nan 8.190 nan 0.000 0.477 83 E N 5.023 125.294 120.200 0.117 0.000 2.338 83 E HA 0.167 4.517 4.350 -0.000 0.000 0.272 83 E C -0.518 176.155 176.600 0.121 0.000 1.029 83 E CA -0.575 55.892 56.400 0.111 0.000 0.872 83 E CB 0.644 30.361 29.700 0.029 0.000 1.015 83 E HN 0.592 nan 8.360 nan 0.000 0.417 84 Q N 3.202 123.118 119.800 0.194 0.000 2.309 84 Q HA 0.460 4.800 4.340 -0.000 0.000 0.264 84 Q C -0.632 175.493 176.000 0.209 0.000 1.008 84 Q CA -0.460 55.462 55.803 0.199 0.000 0.853 84 Q CB 2.046 30.954 28.738 0.284 0.000 1.314 84 Q HN 0.541 nan 8.270 nan 0.000 0.448 85 R N 0.268 120.853 120.500 0.141 0.000 2.744 85 R HA 0.766 5.106 4.340 -0.000 0.000 0.279 85 R C -1.082 175.284 176.300 0.110 0.000 0.977 85 R CA -0.827 55.339 56.100 0.110 0.000 0.906 85 R CB 2.124 32.441 30.300 0.028 0.000 1.197 85 R HN 0.278 nan 8.270 nan 0.000 0.463 86 V N 1.473 121.453 119.914 0.111 0.000 2.623 86 V HA 0.296 4.416 4.120 -0.000 0.000 0.304 86 V C -0.334 175.781 176.094 0.036 0.000 1.054 86 V CA -0.709 61.641 62.300 0.084 0.000 0.882 86 V CB 2.092 34.003 31.823 0.147 0.000 1.002 86 V HN 0.786 nan 8.190 nan 0.000 0.424 87 S N 2.494 118.208 115.700 0.023 0.000 2.652 87 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 87 S C -0.086 174.530 174.600 0.025 0.000 1.243 87 S CA -0.183 58.026 58.200 0.015 0.000 0.999 87 S CB 0.587 63.793 63.200 0.011 0.000 0.973 87 S HN 0.986 nan 8.310 nan 0.000 0.544 88 D N 0.421 120.840 120.400 0.031 0.000 3.830 88 D HA -0.119 4.521 4.640 -0.000 0.000 0.247 88 D C 0.663 177.012 176.300 0.081 0.000 1.073 88 D CA 0.108 54.136 54.000 0.048 0.000 1.116 88 D CB -0.927 39.897 40.800 0.039 0.000 0.909 88 D HN 0.217 nan 8.370 nan 0.000 0.418 89 V N 2.593 122.574 119.914 0.112 0.000 2.261 89 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 89 V C 2.768 179.055 176.094 0.322 0.000 1.047 89 V CA 2.659 65.091 62.300 0.220 0.000 1.015 89 V CB -0.728 31.233 31.823 0.231 0.000 0.642 89 V HN 0.680 nan 8.190 nan 0.000 0.446 90 A N 0.014 122.970 122.820 0.226 0.000 1.940 90 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 90 A C 2.187 179.900 177.584 0.215 0.000 1.176 90 A CA 2.259 54.433 52.037 0.230 0.000 0.631 90 A CB -1.028 18.040 19.000 0.113 0.000 0.814 90 A HN 0.693 nan 8.150 nan 0.000 0.446 91 N N -0.875 117.905 118.700 0.135 0.000 2.149 91 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 91 N C 1.589 177.139 175.510 0.067 0.000 1.019 91 N CA 1.331 54.433 53.050 0.087 0.000 0.857 91 N CB -0.111 38.408 38.487 0.054 0.000 0.997 91 N HN 0.461 nan 8.380 nan 0.000 0.426 92 Q N -0.274 119.549 119.800 0.038 0.000 2.224 92 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 92 Q C 1.142 177.016 176.000 -0.209 0.000 0.970 92 Q CA 1.101 56.835 55.803 -0.114 0.000 0.865 92 Q CB -0.331 28.279 28.738 -0.212 0.000 0.922 92 Q HN 0.537 nan 8.270 nan 0.000 0.445 93 F N 0.528 120.528 119.950 0.084 0.000 2.727 93 F HA 0.314 4.841 4.527 -0.000 0.000 0.302 93 F C 1.117 176.948 175.800 0.053 0.000 1.097 93 F CA -0.372 57.673 58.000 0.075 0.000 1.330 93 F CB -0.048 38.997 39.000 0.075 0.000 1.084 93 F HN -0.176 nan 8.300 nan 0.000 0.578 94 A N 0.459 123.388 122.820 0.181 0.000 2.587 94 A HA 0.360 4.680 4.320 -0.000 0.000 0.235 94 A C 1.546 179.186 177.584 0.093 0.000 1.044 94 A CA 1.110 53.218 52.037 0.119 0.000 0.754 94 A CB -0.688 18.360 19.000 0.079 0.000 0.968 94 A HN 0.885 nan 8.150 nan 0.000 0.509 95 G N 0.813 109.661 108.800 0.080 0.000 2.349 95 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.213 95 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.213 95 G C 0.011 174.952 174.900 0.069 0.000 1.044 95 G CA 0.150 45.289 45.100 0.064 0.000 0.633 95 G HN 0.943 nan 8.290 nan 0.000 0.506 96 I N 2.206 122.832 120.570 0.094 0.000 2.436 96 I HA 0.558 4.728 4.170 -0.000 0.000 0.289 96 I C -1.155 175.017 176.117 0.091 0.000 1.010 96 I CA -1.038 60.316 61.300 0.090 0.000 1.098 96 I CB 1.486 39.549 38.000 0.105 0.000 1.266 96 I HN 0.009 nan 8.210 nan 0.000 0.434 97 D N 3.295 123.730 120.400 0.059 0.000 2.350 97 D HA 0.586 5.226 4.640 -0.000 0.000 0.238 97 D C 1.044 177.360 176.300 0.026 0.000 0.989 97 D CA 0.196 54.219 54.000 0.039 0.000 0.921 97 D CB 2.140 42.957 40.800 0.028 0.000 1.297 97 D HN 0.789 nan 8.370 nan 0.000 0.490 98 G N 0.799 109.604 108.800 0.008 0.000 2.189 98 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.267 98 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.267 98 G C 0.214 175.118 174.900 0.007 0.000 0.975 98 G CA 1.364 46.467 45.100 0.005 0.000 0.644 98 G HN 0.735 nan 8.290 nan 0.000 0.537 99 K N -2.206 118.202 120.400 0.014 0.000 2.672 99 K HA 0.828 5.148 4.320 -0.000 0.000 0.295 99 K C -0.818 175.802 176.600 0.033 0.000 1.042 99 K CA -0.570 55.724 56.287 0.012 0.000 0.869 99 K CB 0.936 33.455 32.500 0.030 0.000 1.541 99 K HN 1.657 nan 8.250 nan 0.000 0.396 100 A N 0.715 123.532 122.820 -0.005 0.000 2.597 100 A HA 0.706 5.026 4.320 -0.000 0.000 0.292 100 A C -1.853 175.673 177.584 -0.097 0.000 1.057 100 A CA -0.806 51.266 52.037 0.059 0.000 0.674 100 A CB 1.987 21.131 19.000 0.240 0.000 1.278 100 A HN 0.805 nan 8.150 nan 0.000 0.416 101 M N 1.471 121.034 119.600 -0.061 0.000 2.386 101 M HA 0.692 5.172 4.480 -0.000 0.000 0.293 101 M C -2.147 174.075 176.300 -0.130 0.000 1.120 101 M CA -0.595 54.551 55.300 -0.256 0.000 0.909 101 M CB 2.097 34.488 32.600 -0.348 0.000 1.661 101 M HN 0.531 nan 8.290 nan 0.000 0.452 102 V N 3.414 123.251 119.914 -0.129 0.000 2.443 102 V HA 0.510 4.630 4.120 -0.000 0.000 0.293 102 V C -0.474 175.645 176.094 0.041 0.000 1.021 102 V CA -0.464 61.865 62.300 0.048 0.000 0.848 102 V CB 1.853 33.789 31.823 0.189 0.000 0.998 102 V HN 0.931 nan 8.190 nan 0.000 0.424 103 T N 4.444 118.998 114.554 0.001 0.000 2.824 103 T HA 0.633 4.983 4.350 -0.000 0.000 0.280 103 T C -0.409 174.286 174.700 -0.009 0.000 0.995 103 T CA -0.405 61.645 62.100 -0.084 0.000 1.009 103 T CB 1.778 70.532 68.868 -0.191 0.000 0.955 103 T HN 0.333 nan 8.240 nan 0.000 0.452 104 V N 4.171 124.052 119.914 -0.055 0.000 2.407 104 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 104 V C -0.953 175.148 176.094 0.013 0.000 1.018 104 V CA -0.878 61.463 62.300 0.068 0.000 0.842 104 V CB 0.819 32.700 31.823 0.096 0.000 0.996 104 V HN 0.783 nan 8.190 nan 0.000 0.426 105 F N 2.524 122.584 119.950 0.182 0.000 2.410 105 F HA 0.414 4.941 4.527 -0.000 0.000 0.349 105 F C 0.535 176.507 175.800 0.287 0.000 1.117 105 F CA -0.555 57.559 58.000 0.190 0.000 1.104 105 F CB 1.208 40.290 39.000 0.136 0.000 1.122 105 F HN 0.416 nan 8.300 nan 0.000 0.483 106 D N 2.222 122.880 120.400 0.430 0.000 2.411 106 D HA 0.038 4.678 4.640 -0.000 0.000 0.225 106 D C 0.465 176.900 176.300 0.225 0.000 1.156 106 D CA 0.021 54.221 54.000 0.334 0.000 0.874 106 D CB 0.147 41.124 40.800 0.296 0.000 1.034 106 D HN 0.547 nan 8.370 nan 0.000 0.502 107 H N 2.748 121.858 119.070 0.068 0.000 2.539 107 H HA 0.239 4.795 4.556 -0.000 0.000 0.267 107 H C 1.544 176.854 175.328 -0.030 0.000 0.982 107 H CA 1.084 57.147 56.048 0.026 0.000 1.146 107 H CB 0.227 29.995 29.762 0.010 0.000 1.382 107 H HN 0.657 nan 8.280 nan 0.000 0.577 108 G N 0.683 109.438 108.800 -0.075 0.000 3.909 108 G HA2 -0.427 3.532 3.960 -0.000 0.000 0.218 108 G HA3 -0.427 3.532 3.960 -0.000 0.000 0.218 108 G C 1.322 176.155 174.900 -0.112 0.000 1.404 108 G CA 0.628 45.661 45.100 -0.113 0.000 0.905 108 G HN 0.569 nan 8.290 nan 0.000 0.589 109 D N 1.219 121.583 120.400 -0.059 0.000 2.305 109 D HA 0.216 4.856 4.640 -0.000 0.000 0.206 109 D C 0.974 177.243 176.300 -0.050 0.000 0.974 109 D CA 1.149 55.126 54.000 -0.039 0.000 0.871 109 D CB 0.178 40.981 40.800 0.006 0.000 0.947 109 D HN 0.634 nan 8.370 nan 0.000 0.516 110 K N -1.247 119.140 120.400 -0.022 0.000 2.533 110 K HA 0.395 4.715 4.320 -0.000 0.000 0.272 110 K C -1.493 175.098 176.600 -0.015 0.000 0.985 110 K CA -0.794 55.484 56.287 -0.015 0.000 0.876 110 K CB 1.915 34.433 32.500 0.029 0.000 1.452 110 K HN -0.120 nan 8.250 nan 0.000 0.439 111 Y N 1.337 121.773 120.300 0.226 0.000 2.334 111 Y HA 0.181 4.730 4.550 -0.000 0.000 0.336 111 Y C -0.040 175.958 175.900 0.163 0.000 0.960 111 Y CA -0.633 57.600 58.100 0.222 0.000 1.164 111 Y CB 2.003 40.601 38.460 0.229 0.000 1.155 111 Y HN 0.384 nan 8.280 nan 0.000 0.478 112 Q N 3.775 123.777 119.800 0.336 0.000 2.322 112 Q HA 0.442 4.782 4.340 -0.000 0.000 0.256 112 Q C -1.462 174.704 176.000 0.277 0.000 0.960 112 Q CA -0.548 55.382 55.803 0.211 0.000 0.934 112 Q CB 0.943 29.749 28.738 0.113 0.000 1.200 112 Q HN 0.522 nan 8.270 nan 0.000 0.435 113 V N 4.849 124.846 119.914 0.138 0.000 2.394 113 V HA 0.399 4.519 4.120 -0.000 0.000 0.282 113 V C -0.359 175.804 176.094 0.115 0.000 1.031 113 V CA -0.656 61.724 62.300 0.134 0.000 0.881 113 V CB 1.605 33.480 31.823 0.086 0.000 0.982 113 V HN 0.558 nan 8.190 nan 0.000 0.451 114 V N 6.300 126.302 119.914 0.147 0.000 2.444 114 V HA 0.492 4.612 4.120 -0.000 0.000 0.294 114 V C -0.233 175.894 176.094 0.056 0.000 1.022 114 V CA -0.433 61.931 62.300 0.108 0.000 0.850 114 V CB 1.912 33.846 31.823 0.185 0.000 0.992 114 V HN 0.688 nan 8.190 nan 0.000 0.426 115 I N 5.833 126.402 120.570 -0.001 0.000 2.307 115 I HA 0.403 4.572 4.170 -0.000 0.000 0.289 115 I C 0.711 176.796 176.117 -0.054 0.000 1.021 115 I CA 0.015 61.273 61.300 -0.071 0.000 1.224 115 I CB 0.750 38.591 38.000 -0.266 0.000 1.376 115 I HN 0.790 nan 8.210 nan 0.000 0.470 116 N N 5.009 123.698 118.700 -0.017 0.000 1.742 116 N HA -0.298 4.442 4.740 -0.000 0.000 0.162 116 N C 0.654 176.174 175.510 0.017 0.000 0.678 116 N CA 1.952 55.008 53.050 0.010 0.000 1.210 116 N CB -0.415 38.094 38.487 0.036 0.000 1.358 116 N HN 0.662 nan 8.380 nan 0.000 0.440 117 E N 1.294 121.507 120.200 0.021 0.000 2.498 117 E HA 0.134 4.484 4.350 -0.000 0.000 0.203 117 E C 0.194 176.805 176.600 0.019 0.000 1.013 117 E CA -0.050 56.367 56.400 0.028 0.000 0.927 117 E CB 0.680 30.396 29.700 0.026 0.000 1.012 117 E HN 0.232 nan 8.360 nan 0.000 0.482 118 K N 1.914 122.317 120.400 0.004 0.000 2.240 118 K HA 0.184 4.504 4.320 -0.000 0.000 0.271 118 K C -0.738 175.858 176.600 -0.006 0.000 1.018 118 K CA -0.190 56.093 56.287 -0.008 0.000 0.874 118 K CB 1.114 33.601 32.500 -0.022 0.000 1.098 118 K HN -0.214 nan 8.250 nan 0.000 0.458 119 T N 3.457 118.006 114.554 -0.009 0.000 2.769 119 T HA -0.016 4.334 4.350 -0.000 0.000 0.293 119 T C 0.994 175.674 174.700 -0.034 0.000 0.931 119 T CA -0.235 61.857 62.100 -0.012 0.000 1.139 119 T CB 1.137 69.982 68.868 -0.038 0.000 0.881 119 T HN 0.500 nan 8.240 nan 0.000 0.532 120 V N 4.951 124.844 119.914 -0.035 0.000 2.992 120 V HA 0.488 4.608 4.120 -0.000 0.000 0.250 120 V C 0.461 176.476 176.094 -0.133 0.000 1.090 120 V CA 0.841 63.111 62.300 -0.051 0.000 1.101 120 V CB -0.214 31.615 31.823 0.011 0.000 0.743 120 V HN 0.825 nan 8.190 nan 0.000 0.468 121 I N -0.519 119.935 120.570 -0.193 0.000 2.771 121 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 121 I C -1.709 174.306 176.117 -0.169 0.000 1.527 121 I CA -0.632 60.506 61.300 -0.270 0.000 1.024 121 I CB 1.921 39.536 38.000 -0.641 0.000 1.388 121 I HN -0.090 nan 8.210 nan 0.000 0.447 122 Q N 6.112 125.844 119.800 -0.114 0.000 2.509 122 Q HA 0.203 4.542 4.340 -0.000 0.000 0.236 122 Q C -1.444 174.549 176.000 -0.013 0.000 1.073 122 Q CA -0.353 55.417 55.803 -0.055 0.000 0.867 122 Q CB 1.104 29.792 28.738 -0.083 0.000 1.181 122 Q HN 0.545 nan 8.270 nan 0.000 0.526 123 Y N 2.160 122.404 120.300 -0.092 0.000 2.539 123 Y HA 0.073 4.623 4.550 -0.000 0.000 0.352 123 Y C 0.022 175.937 175.900 0.025 0.000 1.004 123 Y CA 0.045 58.118 58.100 -0.043 0.000 1.278 123 Y CB 0.704 39.163 38.460 -0.002 0.000 1.136 123 Y HN 0.259 nan 8.280 nan 0.000 0.528 124 T N 7.525 121.882 114.554 -0.329 0.000 2.834 124 T HA 0.088 4.438 4.350 -0.000 0.000 0.298 124 T C -0.025 174.409 174.700 -0.444 0.000 0.966 124 T CA -0.386 61.549 62.100 -0.275 0.000 1.141 124 T CB 0.069 68.805 68.868 -0.220 0.000 0.905 124 T HN 0.538 nan 8.240 nan 0.000 0.535 125 K N 3.084 123.383 120.400 -0.169 0.000 2.414 125 K HA 0.053 4.373 4.320 -0.000 0.000 0.272 125 K C 1.181 177.756 176.600 -0.042 0.000 0.993 125 K CA 0.050 56.325 56.287 -0.020 0.000 0.964 125 K CB 0.574 33.072 32.500 -0.004 0.000 0.925 125 K HN 0.665 nan 8.250 nan 0.000 0.487 126 Q N 0.988 120.842 119.800 0.090 0.000 2.316 126 Q HA 0.235 4.575 4.340 -0.000 0.000 0.235 126 Q C 0.022 176.094 176.000 0.121 0.000 0.863 126 Q CA 0.369 56.222 55.803 0.083 0.000 0.939 126 Q CB 0.743 29.563 28.738 0.136 0.000 1.108 126 Q HN 0.505 nan 8.270 nan 0.000 0.522 127 I N 0.269 120.944 120.570 0.175 0.000 2.656 127 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 127 I C -0.678 175.533 176.117 0.157 0.000 1.144 127 I CA -0.549 60.845 61.300 0.157 0.000 1.038 127 I CB 2.481 40.593 38.000 0.187 0.000 1.244 127 I HN -0.132 nan 8.210 nan 0.000 0.420 128 S N 2.369 118.131 115.700 0.104 0.000 2.739 128 S HA 0.989 5.458 4.470 -0.000 0.000 0.306 128 S C 0.003 174.660 174.600 0.094 0.000 1.115 128 S CA -0.298 57.950 58.200 0.079 0.000 0.985 128 S CB 2.134 65.354 63.200 0.033 0.000 1.133 128 S HN 1.115 nan 8.310 nan 0.000 0.541 129 G N 0.135 108.984 108.800 0.082 0.000 2.355 129 G HA2 0.108 4.067 3.960 -0.000 0.000 0.619 129 G HA3 0.108 4.067 3.960 -0.000 0.000 0.619 129 G C -1.210 173.757 174.900 0.112 0.000 1.337 129 G CA -0.634 44.518 45.100 0.087 0.000 0.993 129 G HN 1.009 nan 8.290 nan 0.000 0.599 130 L N -1.457 119.825 121.223 0.099 0.000 2.418 130 L HA 0.843 5.183 4.340 -0.000 0.000 0.265 130 L C 0.228 177.174 176.870 0.127 0.000 1.143 130 L CA -0.627 54.278 54.840 0.109 0.000 0.809 130 L CB 1.070 43.177 42.059 0.080 0.000 1.124 130 L HN 0.518 nan 8.230 nan 0.000 0.456 131 T N 1.406 116.042 114.554 0.137 0.000 2.749 131 T HA 0.223 4.572 4.350 -0.000 0.000 0.295 131 T C 1.107 175.858 174.700 0.085 0.000 0.936 131 T CA 0.071 62.246 62.100 0.124 0.000 1.060 131 T CB 1.199 70.138 68.868 0.120 0.000 0.904 131 T HN 0.892 nan 8.240 nan 0.000 0.500 132 S N 1.485 117.236 115.700 0.085 0.000 2.512 132 S HA 0.270 4.740 4.470 -0.000 0.000 0.216 132 S C 0.755 175.370 174.600 0.025 0.000 1.006 132 S CA -0.290 57.940 58.200 0.049 0.000 0.915 132 S CB 0.211 63.438 63.200 0.045 0.000 0.824 132 S HN 0.701 nan 8.310 nan 0.000 0.497 133 S N 0.271 116.015 115.700 0.072 0.000 2.596 133 S HA 0.803 5.273 4.470 -0.000 0.000 0.270 133 S C -1.301 173.420 174.600 0.201 0.000 1.155 133 S CA -1.006 57.230 58.200 0.060 0.000 0.827 133 S CB 1.275 64.479 63.200 0.007 0.000 1.130 133 S HN 0.291 nan 8.310 nan 0.000 0.467 134 L N 1.348 122.670 121.223 0.165 0.000 2.359 134 L HA 0.916 5.256 4.340 -0.000 0.000 0.256 134 L C -0.478 176.604 176.870 0.354 0.000 1.026 134 L CA -0.771 54.235 54.840 0.278 0.000 0.828 134 L CB 2.411 44.566 42.059 0.160 0.000 1.406 134 L HN 1.070 nan 8.230 nan 0.000 0.413 135 S N 0.001 115.961 115.700 0.433 0.000 2.550 135 S HA 0.636 5.106 4.470 -0.000 0.000 0.270 135 S C -1.848 172.979 174.600 0.379 0.000 1.145 135 S CA -0.657 57.782 58.200 0.398 0.000 0.852 135 S CB 2.113 65.600 63.200 0.480 0.000 1.119 135 S HN 0.553 nan 8.310 nan 0.000 0.465 136 Y N 2.529 122.944 120.300 0.192 0.000 2.349 136 Y HA 0.683 5.233 4.550 -0.000 0.000 0.324 136 Y C -1.256 174.724 175.900 0.134 0.000 1.005 136 Y CA -1.277 56.905 58.100 0.137 0.000 1.240 136 Y CB 1.072 39.627 38.460 0.158 0.000 1.117 136 Y HN 0.925 nan 8.280 nan 0.000 0.463 137 N N 4.349 123.042 118.700 -0.013 0.000 2.392 137 N HA 0.850 5.590 4.740 -0.000 0.000 0.283 137 N C -1.510 173.873 175.510 -0.213 0.000 1.003 137 N CA 0.252 53.224 53.050 -0.130 0.000 0.892 137 N CB 1.565 40.097 38.487 0.075 0.000 1.193 137 N HN 0.934 nan 8.380 nan 0.000 0.487 138 A N 1.203 123.844 122.820 -0.298 0.000 2.522 138 A HA 0.494 4.814 4.320 -0.000 0.000 0.291 138 A C -1.062 176.424 177.584 -0.164 0.000 1.039 138 A CA -0.763 51.157 52.037 -0.195 0.000 0.643 138 A CB 0.647 19.538 19.000 -0.183 0.000 1.310 138 A HN 0.511 nan 8.150 nan 0.000 0.436 139 T N -1.183 113.320 114.554 -0.086 0.000 2.945 139 T HA 0.452 4.802 4.350 -0.000 0.000 0.286 139 T C 0.957 175.636 174.700 -0.035 0.000 1.025 139 T CA 0.444 62.509 62.100 -0.057 0.000 1.039 139 T CB 1.465 70.313 68.868 -0.034 0.000 1.068 139 T HN 0.754 nan 8.240 nan 0.000 0.497 140 E N 0.832 121.020 120.200 -0.019 0.000 2.268 140 E HA -0.115 4.234 4.350 -0.000 0.000 0.195 140 E C 1.276 177.877 176.600 0.001 0.000 0.995 140 E CA 0.984 57.386 56.400 0.003 0.000 0.836 140 E CB 0.189 29.893 29.700 0.007 0.000 0.763 140 E HN 0.539 nan 8.360 nan 0.000 0.491 141 E N -0.287 119.908 120.200 -0.008 0.000 2.112 141 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 141 E C 1.693 178.284 176.600 -0.016 0.000 0.979 141 E CA 1.652 58.046 56.400 -0.010 0.000 0.814 141 E CB 0.225 29.918 29.700 -0.012 0.000 0.762 141 E HN 0.387 nan 8.360 nan 0.000 0.460 142 T N -2.773 111.767 114.554 -0.022 0.000 3.231 142 T HA 0.215 4.565 4.350 -0.000 0.000 0.292 142 T C 0.562 175.233 174.700 -0.048 0.000 1.001 142 T CA -0.339 61.741 62.100 -0.034 0.000 0.920 142 T CB 0.319 69.167 68.868 -0.034 0.000 1.140 142 T HN -0.105 nan 8.240 nan 0.000 0.525 143 S N 1.499 117.181 115.700 -0.031 0.000 2.576 143 S HA 0.379 4.849 4.470 -0.000 0.000 0.276 143 S C 1.419 175.956 174.600 -0.105 0.000 1.339 143 S CA -0.735 57.444 58.200 -0.035 0.000 1.039 143 S CB 0.055 63.306 63.200 0.085 0.000 0.902 143 S HN 0.543 nan 8.310 nan 0.000 0.516 144 I N 0.826 121.228 120.570 -0.279 0.000 3.578 144 I HA 0.349 4.519 4.170 -0.000 0.000 0.295 144 I C -0.524 175.400 176.117 -0.322 0.000 1.280 144 I CA 0.044 61.097 61.300 -0.411 0.000 1.347 144 I CB -0.058 37.525 38.000 -0.696 0.000 1.051 144 I HN 0.242 nan 8.210 nan 0.000 0.460 145 F N 1.417 121.276 119.950 -0.151 0.000 2.572 145 F HA 0.528 5.055 4.527 -0.000 0.000 0.342 145 F C 1.012 176.794 175.800 -0.030 0.000 1.064 145 F CA -2.076 55.830 58.000 -0.157 0.000 1.008 145 F CB 1.017 39.850 39.000 -0.279 0.000 1.303 145 F HN -0.076 nan 8.300 nan 0.000 0.492 146 S N -1.201 114.600 115.700 0.168 0.000 2.576 146 S HA 0.092 4.562 4.470 -0.000 0.000 0.272 146 S C 1.191 175.925 174.600 0.223 0.000 1.352 146 S CA 0.097 58.370 58.200 0.122 0.000 1.021 146 S CB 0.573 63.801 63.200 0.047 0.000 0.887 146 S HN 0.793 nan 8.310 nan 0.000 0.542 147 T N -1.283 113.383 114.554 0.186 0.000 2.849 147 T HA -0.040 4.310 4.350 -0.000 0.000 0.270 147 T C 0.532 175.416 174.700 0.307 0.000 1.066 147 T CA 0.851 63.083 62.100 0.221 0.000 1.130 147 T CB -0.564 68.374 68.868 0.118 0.000 0.864 147 T HN 0.484 nan 8.240 nan 0.000 0.481 148 V N 1.557 121.606 119.914 0.225 0.000 2.531 148 V HA 0.560 4.680 4.120 -0.000 0.000 0.301 148 V C -0.464 175.694 176.094 0.108 0.000 1.034 148 V CA -1.072 61.354 62.300 0.210 0.000 0.865 148 V CB 2.018 33.916 31.823 0.126 0.000 0.995 148 V HN 0.178 nan 8.190 nan 0.000 0.424 149 V N 3.868 123.826 119.914 0.073 0.000 2.435 149 V HA 0.389 4.508 4.120 -0.000 0.000 0.290 149 V C 0.129 176.271 176.094 0.080 0.000 1.030 149 V CA -0.551 61.700 62.300 -0.082 0.000 0.881 149 V CB 1.796 33.366 31.823 -0.421 0.000 0.983 149 V HN 0.949 nan 8.190 nan 0.000 0.445 150 E N 3.524 123.781 120.200 0.095 0.000 2.130 150 E HA 0.593 4.943 4.350 -0.000 0.000 0.284 150 E C -0.338 176.376 176.600 0.191 0.000 1.018 150 E CA -0.465 56.008 56.400 0.120 0.000 0.817 150 E CB 1.151 30.871 29.700 0.034 0.000 1.078 150 E HN 0.832 nan 8.360 nan 0.000 0.396 151 A N 4.012 126.911 122.820 0.131 0.000 2.292 151 A HA 0.537 4.857 4.320 -0.000 0.000 0.319 151 A C -0.841 176.784 177.584 0.068 0.000 1.206 151 A CA -0.600 51.418 52.037 -0.031 0.000 0.835 151 A CB 1.208 20.091 19.000 -0.195 0.000 1.164 151 A HN 0.432 nan 8.150 nan 0.000 0.505 152 V N 2.271 122.196 119.914 0.018 0.000 2.588 152 V HA 0.630 4.749 4.120 -0.000 0.000 0.304 152 V C 0.219 176.224 176.094 -0.147 0.000 1.042 152 V CA -0.299 61.969 62.300 -0.053 0.000 0.877 152 V CB 1.993 33.785 31.823 -0.052 0.000 0.996 152 V HN 1.084 nan 8.190 nan 0.000 0.425 153 T N 1.015 115.452 114.554 -0.195 0.000 2.855 153 T HA 0.743 5.093 4.350 -0.000 0.000 0.281 153 T C -1.155 173.331 174.700 -0.357 0.000 1.007 153 T CA -0.565 61.447 62.100 -0.146 0.000 1.009 153 T CB 1.283 70.155 68.868 0.008 0.000 0.983 153 T HN 0.374 nan 8.240 nan 0.000 0.455 154 Y N 1.746 122.053 120.300 0.011 0.000 2.376 154 Y HA 0.518 5.068 4.550 -0.000 0.000 0.326 154 Y C 0.970 176.888 175.900 0.029 0.000 0.970 154 Y CA -0.792 57.319 58.100 0.018 0.000 1.248 154 Y CB 1.543 40.009 38.460 0.011 0.000 1.117 154 Y HN 1.018 nan 8.280 nan 0.000 0.476 155 T N -1.843 112.783 114.554 0.119 0.000 2.940 155 T HA 0.656 5.006 4.350 -0.000 0.000 0.288 155 T C 0.910 175.661 174.700 0.085 0.000 1.045 155 T CA -0.478 61.680 62.100 0.096 0.000 1.018 155 T CB 1.704 70.612 68.868 0.066 0.000 1.151 155 T HN 1.043 nan 8.240 nan 0.000 0.529 156 G N 0.058 108.902 108.800 0.073 0.000 2.148 156 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 156 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 156 G C 0.770 175.708 174.900 0.064 0.000 0.981 156 G CA 0.425 45.561 45.100 0.060 0.000 0.670 156 G HN 0.802 nan 8.290 nan 0.000 0.528 157 L N -0.360 120.911 121.223 0.080 0.000 2.046 157 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 157 L C 3.175 180.082 176.870 0.061 0.000 1.077 157 L CA 1.925 56.813 54.840 0.080 0.000 0.747 157 L CB -0.805 41.316 42.059 0.104 0.000 0.896 157 L HN 0.414 nan 8.230 nan 0.000 0.432 158 A N -0.735 122.118 122.820 0.055 0.000 2.172 158 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 158 A C 1.036 178.638 177.584 0.030 0.000 1.154 158 A CA 0.329 52.388 52.037 0.038 0.000 0.701 158 A CB -0.207 18.811 19.000 0.029 0.000 0.789 158 A HN 0.385 nan 8.150 nan 0.000 0.465 159 L N 0.000 121.243 121.223 0.034 0.000 2.949 159 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 159 L CA 0.000 54.857 54.840 0.028 0.000 0.813 159 L CB 0.000 42.072 42.059 0.022 0.000 0.961 159 L HN 0.000 nan 8.230 nan 0.000 0.502