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 1qs9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAVLI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.817 176.300 -0.805 0.000 1.140 1 M CA 0.000 54.799 55.300 -0.836 0.000 0.988 1 M CB 0.000 31.718 32.600 -1.469 0.000 1.302 2 N N 1.738 120.023 118.700 -0.691 0.000 3.116 2 N HA 0.413 5.152 4.740 -0.001 0.000 0.244 2 N C -0.213 175.127 175.510 -0.282 0.000 1.485 2 N CA -0.591 52.264 53.050 -0.326 0.000 0.884 2 N CB 0.255 38.697 38.487 -0.075 0.000 1.415 2 N HN 0.633 nan 8.380 nan 0.000 0.524 3 I N -0.166 120.323 120.570 -0.136 0.000 2.194 3 I HA -0.065 4.104 4.170 -0.001 0.000 0.246 3 I C 1.149 177.065 176.117 -0.336 0.000 1.093 3 I CA 1.554 62.707 61.300 -0.245 0.000 1.355 3 I CB -0.486 37.343 38.000 -0.285 0.000 1.046 3 I HN 0.609 nan 8.210 nan 0.000 0.413 4 F N 0.877 120.738 119.950 -0.149 0.000 2.113 4 F HA -0.148 4.378 4.527 -0.001 0.000 0.297 4 F C 2.489 178.331 175.800 0.071 0.000 1.103 4 F CA 1.782 59.744 58.000 -0.063 0.000 1.248 4 F CB -0.710 38.227 39.000 -0.105 0.000 0.999 4 F HN 0.112 nan 8.300 nan 0.000 0.475 5 E N -0.069 120.197 120.200 0.111 0.000 2.072 5 E HA -0.256 4.093 4.350 -0.001 0.000 0.191 5 E C 2.211 178.751 176.600 -0.099 0.000 0.985 5 E CA 1.364 57.758 56.400 -0.010 0.000 0.801 5 E CB -0.328 29.299 29.700 -0.122 0.000 0.750 5 E HN 0.419 nan 8.360 nan 0.000 0.452 6 M N 0.836 120.284 119.600 -0.254 0.000 2.067 6 M HA -0.187 4.293 4.480 -0.001 0.000 0.260 6 M C 2.161 178.366 176.300 -0.157 0.000 1.069 6 M CA 1.559 56.634 55.300 -0.375 0.000 1.117 6 M CB -0.029 32.265 32.600 -0.511 0.000 1.334 6 M HN 0.120 nan 8.290 nan 0.000 0.407 7 L N -0.278 120.872 121.223 -0.120 0.000 2.201 7 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 7 L C 2.591 179.410 176.870 -0.084 0.000 1.105 7 L CA 1.024 55.793 54.840 -0.118 0.000 0.775 7 L CB -0.566 41.348 42.059 -0.242 0.000 0.913 7 L HN 0.357 nan 8.230 nan 0.000 0.440 8 R N 0.791 121.285 120.500 -0.011 0.000 2.120 8 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 8 R C 2.025 178.297 176.300 -0.045 0.000 1.123 8 R CA 1.483 57.528 56.100 -0.093 0.000 0.975 8 R CB -0.362 29.930 30.300 -0.013 0.000 0.866 8 R HN 0.265 nan 8.270 nan 0.000 0.446 9 I N 0.468 121.046 120.570 0.014 0.000 2.202 9 I HA -0.221 3.949 4.170 -0.001 0.000 0.242 9 I C 1.413 177.572 176.117 0.070 0.000 1.091 9 I CA 1.441 62.779 61.300 0.063 0.000 1.368 9 I CB -0.236 37.859 38.000 0.158 0.000 1.058 9 I HN 0.190 nan 8.210 nan 0.000 0.410 10 D N 0.341 120.802 120.400 0.103 0.000 2.183 10 D HA -0.120 4.519 4.640 -0.001 0.000 0.203 10 D C 2.039 178.373 176.300 0.057 0.000 0.969 10 D CA 1.026 55.087 54.000 0.102 0.000 0.842 10 D CB -0.028 40.863 40.800 0.151 0.000 0.957 10 D HN 0.335 nan 8.370 nan 0.000 0.484 11 E N -0.018 120.190 120.200 0.014 0.000 2.364 11 E HA 0.221 4.571 4.350 -0.001 0.000 0.196 11 E C 1.337 177.934 176.600 -0.005 0.000 0.990 11 E CA 0.433 56.853 56.400 0.035 0.000 0.886 11 E CB 0.828 30.544 29.700 0.027 0.000 0.866 11 E HN 0.182 nan 8.360 nan 0.000 0.493 12 G N 1.604 110.373 108.800 -0.052 0.000 2.741 12 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.222 12 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.222 12 G C -0.963 173.877 174.900 -0.100 0.000 1.364 12 G CA -0.132 44.921 45.100 -0.078 0.000 0.866 12 G HN 0.174 nan 8.290 nan 0.000 0.555 13 L N -0.061 121.103 121.223 -0.098 0.000 2.441 13 L HA 0.864 5.203 4.340 -0.001 0.000 0.270 13 L C -0.107 176.721 176.870 -0.070 0.000 0.973 13 L CA -0.656 54.140 54.840 -0.074 0.000 0.842 13 L CB 1.658 43.677 42.059 -0.067 0.000 1.239 13 L HN 0.777 nan 8.230 nan 0.000 0.406 14 R N 5.351 125.837 120.500 -0.023 0.000 2.532 14 R HA 0.479 4.819 4.340 -0.001 0.000 0.297 14 R C 0.091 176.447 176.300 0.093 0.000 0.984 14 R CA -0.678 55.411 56.100 -0.019 0.000 0.884 14 R CB 1.897 32.081 30.300 -0.193 0.000 1.182 14 R HN 0.716 nan 8.270 nan 0.000 0.442 15 L N 1.766 123.025 121.223 0.061 0.000 2.591 15 L HA 0.089 4.428 4.340 -0.001 0.000 0.228 15 L C 0.460 177.381 176.870 0.085 0.000 1.133 15 L CA 0.489 55.370 54.840 0.068 0.000 0.880 15 L CB -0.260 41.821 42.059 0.037 0.000 1.033 15 L HN 0.392 nan 8.230 nan 0.000 0.450 16 K N 0.443 120.913 120.400 0.117 0.000 2.259 16 K HA 0.436 4.755 4.320 -0.001 0.000 0.249 16 K C -0.358 176.362 176.600 0.201 0.000 0.942 16 K CA -0.550 55.809 56.287 0.119 0.000 0.816 16 K CB 1.349 33.902 32.500 0.088 0.000 1.155 16 K HN -0.114 nan 8.250 nan 0.000 0.428 17 I N 4.298 124.952 120.570 0.140 0.000 2.845 17 I HA -0.002 4.168 4.170 -0.001 0.000 0.296 17 I C -0.210 176.061 176.117 0.257 0.000 1.216 17 I CA 0.548 61.930 61.300 0.137 0.000 1.438 17 I CB -0.180 37.835 38.000 0.025 0.000 1.342 17 I HN 0.791 nan 8.210 nan 0.000 0.577 18 Y N 4.333 124.733 120.300 0.167 0.000 2.728 18 Y HA 0.613 5.162 4.550 -0.001 0.000 0.330 18 Y C -1.253 174.761 175.900 0.190 0.000 1.234 18 Y CA -1.493 56.703 58.100 0.160 0.000 1.070 18 Y CB 1.015 39.530 38.460 0.092 0.000 1.300 18 Y HN 0.228 nan 8.280 nan 0.000 0.467 19 K N 2.193 122.736 120.400 0.239 0.000 2.182 19 K HA 0.215 4.535 4.320 -0.001 0.000 0.262 19 K C -1.049 175.641 176.600 0.151 0.000 0.957 19 K CA -0.750 55.555 56.287 0.029 0.000 0.842 19 K CB 1.506 33.980 32.500 -0.043 0.000 1.099 19 K HN 0.880 nan 8.250 nan 0.000 0.438 20 D N 0.509 120.914 120.400 0.008 0.000 2.440 20 D HA -0.057 4.582 4.640 -0.001 0.000 0.269 20 D C 1.190 177.504 176.300 0.023 0.000 1.249 20 D CA -0.187 53.881 54.000 0.112 0.000 1.055 20 D CB 0.001 40.855 40.800 0.090 0.000 1.104 20 D HN 0.555 nan 8.370 nan 0.000 0.561 21 T N -2.812 111.762 114.554 0.033 0.000 2.849 21 T HA -0.160 4.189 4.350 -0.001 0.000 0.270 21 T C 1.022 175.660 174.700 -0.103 0.000 1.066 21 T CA 1.015 63.105 62.100 -0.017 0.000 1.130 21 T CB -0.282 68.592 68.868 0.011 0.000 0.864 21 T HN 0.434 nan 8.240 nan 0.000 0.481 22 E N 0.958 121.031 120.200 -0.212 0.000 2.479 22 E HA 0.257 4.607 4.350 -0.001 0.000 0.193 22 E C 1.567 177.793 176.600 -0.623 0.000 1.049 22 E CA 0.515 56.663 56.400 -0.419 0.000 0.870 22 E CB 0.071 29.413 29.700 -0.597 0.000 0.944 22 E HN 0.750 nan 8.360 nan 0.000 0.492 23 G N 1.248 109.783 108.800 -0.442 0.000 2.132 23 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.234 23 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.234 23 G C -0.152 174.495 174.900 -0.422 0.000 0.989 23 G CA -0.040 44.835 45.100 -0.375 0.000 0.676 23 G HN 0.301 nan 8.290 nan 0.000 0.522 24 Y N -0.801 119.382 120.300 -0.196 0.000 2.352 24 Y HA 0.567 5.116 4.550 -0.001 0.000 0.326 24 Y C 1.006 176.744 175.900 -0.270 0.000 1.166 24 Y CA -1.461 56.487 58.100 -0.253 0.000 1.182 24 Y CB 0.892 39.273 38.460 -0.131 0.000 1.216 24 Y HN 0.159 nan 8.280 nan 0.000 0.474 25 Y N 1.795 122.148 120.300 0.089 0.000 2.632 25 Y HA 0.115 4.665 4.550 -0.001 0.000 0.329 25 Y C 0.453 176.264 175.900 -0.148 0.000 1.174 25 Y CA 0.367 58.434 58.100 -0.055 0.000 1.469 25 Y CB 0.430 38.877 38.460 -0.022 0.000 1.242 25 Y HN 0.550 nan 8.280 nan 0.000 0.540 26 T N 4.621 119.069 114.554 -0.176 0.000 2.841 26 T HA 0.668 5.017 4.350 -0.001 0.000 0.296 26 T C -1.278 173.184 174.700 -0.396 0.000 1.166 26 T CA -0.746 61.144 62.100 -0.350 0.000 1.007 26 T CB 2.157 70.650 68.868 -0.625 0.000 1.253 26 T HN 0.536 nan 8.240 nan 0.000 0.511 27 I N -0.650 119.874 120.570 -0.077 0.000 3.093 27 I HA 0.561 4.730 4.170 -0.001 0.000 0.308 27 I C 0.632 176.921 176.117 0.286 0.000 1.303 27 I CA 0.300 61.699 61.300 0.165 0.000 0.975 27 I CB 1.600 39.680 38.000 0.133 0.000 1.286 27 I HN 0.915 nan 8.210 nan 0.000 0.459 28 G N 4.345 113.308 108.800 0.272 0.000 2.591 28 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.298 28 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.298 28 G C -0.003 174.993 174.900 0.159 0.000 1.195 28 G CA 0.442 45.645 45.100 0.173 0.000 0.989 28 G HN 0.723 nan 8.290 nan 0.000 0.551 29 I N 2.818 123.435 120.570 0.079 0.000 2.261 29 I HA 0.462 4.631 4.170 -0.001 0.000 0.285 29 I C 1.465 177.694 176.117 0.187 0.000 1.113 29 I CA 0.852 62.112 61.300 -0.068 0.000 1.377 29 I CB 0.056 37.663 38.000 -0.656 0.000 1.530 29 I HN 1.714 nan 8.210 nan 0.000 0.607 30 G N 2.484 111.466 108.800 0.303 0.000 2.198 30 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.260 30 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.260 30 G C 0.187 175.258 174.900 0.284 0.000 1.025 30 G CA 0.033 45.357 45.100 0.374 0.000 0.769 30 G HN 0.726 nan 8.290 nan 0.000 0.507 31 H N -0.288 118.875 119.070 0.156 0.000 2.846 31 H HA 0.523 5.078 4.556 -0.001 0.000 0.278 31 H C 0.692 176.020 175.328 -0.001 0.000 1.117 31 H CA -0.798 55.286 56.048 0.060 0.000 1.406 31 H CB 0.384 30.198 29.762 0.087 0.000 1.445 31 H HN 0.375 nan 8.280 nan 0.000 0.469 32 L N 5.623 126.601 121.223 -0.408 0.000 2.462 32 L HA 0.057 4.397 4.340 -0.001 0.000 0.272 32 L C -0.151 176.535 176.870 -0.306 0.000 1.166 32 L CA 0.490 55.165 54.840 -0.275 0.000 0.880 32 L CB 0.275 42.200 42.059 -0.224 0.000 1.142 32 L HN 0.868 nan 8.230 nan 0.000 0.473 33 L N 3.077 124.240 121.223 -0.101 0.000 2.200 33 L HA 0.251 4.591 4.340 -0.001 0.000 0.200 33 L C 0.818 177.666 176.870 -0.037 0.000 1.072 33 L CA 0.745 55.572 54.840 -0.021 0.000 0.787 33 L CB -0.025 42.068 42.059 0.056 0.000 0.957 33 L HN 0.807 nan 8.230 nan 0.000 0.459 34 T N -1.901 112.639 114.554 -0.024 0.000 2.827 34 T HA 0.190 4.539 4.350 -0.001 0.000 0.328 34 T C -0.439 174.182 174.700 -0.132 0.000 1.598 34 T CA -0.672 61.394 62.100 -0.058 0.000 1.043 34 T CB 1.408 70.287 68.868 0.020 0.000 1.447 34 T HN -0.042 nan 8.240 nan 0.000 0.491 35 K N 1.109 121.341 120.400 -0.280 0.000 2.393 35 K HA 0.155 4.474 4.320 -0.001 0.000 0.193 35 K C 0.985 177.510 176.600 -0.126 0.000 1.026 35 K CA -0.040 55.929 56.287 -0.531 0.000 1.064 35 K CB 0.332 32.395 32.500 -0.728 0.000 0.833 35 K HN 0.487 nan 8.250 nan 0.000 0.521 36 S N 2.710 118.402 115.700 -0.013 0.000 2.549 36 S HA 0.092 4.561 4.470 -0.001 0.000 0.283 36 S C -1.646 173.055 174.600 0.168 0.000 1.320 36 S CA -1.242 56.999 58.200 0.069 0.000 1.058 36 S CB 0.829 64.063 63.200 0.058 0.000 0.882 36 S HN -0.044 nan 8.310 nan 0.000 0.498 37 P HA 0.045 nan 4.420 nan 0.000 0.234 37 P C 0.167 177.645 177.300 0.297 0.000 1.167 37 P CA 0.296 63.491 63.100 0.159 0.000 0.763 37 P CB -0.087 31.668 31.700 0.092 0.000 0.835 38 S N 0.277 116.126 115.700 0.247 0.000 2.465 38 S HA 0.187 4.656 4.470 -0.001 0.000 0.279 38 S C 1.059 175.700 174.600 0.069 0.000 1.201 38 S CA -0.718 57.582 58.200 0.166 0.000 1.053 38 S CB 0.090 63.334 63.200 0.072 0.000 0.953 38 S HN -0.136 nan 8.310 nan 0.000 0.488 39 L N 6.093 127.284 121.223 -0.055 0.000 2.131 39 L HA 0.010 4.350 4.340 -0.001 0.000 0.210 39 L C 1.825 178.535 176.870 -0.267 0.000 1.092 39 L CA 1.849 56.440 54.840 -0.415 0.000 0.759 39 L CB -0.720 41.184 42.059 -0.258 0.000 0.903 39 L HN 0.636 nan 8.230 nan 0.000 0.435 40 N N 0.024 118.652 118.700 -0.119 0.000 2.142 40 N HA -0.078 4.661 4.740 -0.001 0.000 0.186 40 N C 1.852 177.319 175.510 -0.072 0.000 1.023 40 N CA 1.447 54.448 53.050 -0.081 0.000 0.852 40 N CB -0.403 38.060 38.487 -0.039 0.000 0.998 40 N HN 0.505 nan 8.380 nan 0.000 0.424 41 A N 0.707 123.497 122.820 -0.051 0.000 1.933 41 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 41 A C 2.306 179.861 177.584 -0.049 0.000 1.175 41 A CA 1.889 53.909 52.037 -0.028 0.000 0.628 41 A CB -0.790 18.216 19.000 0.009 0.000 0.814 41 A HN 0.312 nan 8.150 nan 0.000 0.444 42 A N -0.267 122.483 122.820 -0.116 0.000 1.898 42 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 42 A C 2.103 179.619 177.584 -0.113 0.000 1.181 42 A CA 1.872 53.826 52.037 -0.139 0.000 0.620 42 A CB -0.412 18.341 19.000 -0.412 0.000 0.819 42 A HN 0.515 nan 8.150 nan 0.000 0.442 43 K N -0.365 119.953 120.400 -0.136 0.000 2.057 43 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 43 K C 2.485 179.057 176.600 -0.047 0.000 1.049 43 K CA 1.445 57.681 56.287 -0.085 0.000 0.931 43 K CB -0.213 32.238 32.500 -0.081 0.000 0.714 43 K HN 0.468 nan 8.250 nan 0.000 0.440 44 S N 0.788 116.462 115.700 -0.043 0.000 2.356 44 S HA -0.167 4.303 4.470 -0.001 0.000 0.223 44 S C 1.811 176.403 174.600 -0.012 0.000 1.032 44 S CA 1.222 59.407 58.200 -0.023 0.000 1.005 44 S CB -0.139 63.049 63.200 -0.019 0.000 0.867 44 S HN 0.198 nan 8.310 nan 0.000 0.449 45 E N 0.818 121.013 120.200 -0.009 0.000 2.110 45 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 45 E C 2.091 178.705 176.600 0.023 0.000 0.988 45 E CA 0.916 57.322 56.400 0.011 0.000 0.804 45 E CB -0.620 29.090 29.700 0.017 0.000 0.745 45 E HN 0.499 nan 8.360 nan 0.000 0.458 46 L N 1.967 123.198 121.223 0.013 0.000 2.017 46 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 46 L C 1.549 178.421 176.870 0.003 0.000 1.073 46 L CA 1.941 56.791 54.840 0.017 0.000 0.745 46 L CB -0.532 41.529 42.059 0.004 0.000 0.894 46 L HN -0.090 nan 8.230 nan 0.000 0.432 47 D N -0.240 120.158 120.400 -0.004 0.000 2.123 47 D HA -0.250 4.390 4.640 -0.001 0.000 0.196 47 D C 2.128 178.426 176.300 -0.003 0.000 0.992 47 D CA 1.605 55.601 54.000 -0.006 0.000 0.833 47 D CB -0.125 40.670 40.800 -0.009 0.000 0.954 47 D HN 0.438 nan 8.370 nan 0.000 0.455 48 K N 0.641 121.041 120.400 0.001 0.000 2.057 48 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 48 K C 1.986 178.589 176.600 0.005 0.000 1.049 48 K CA 1.296 57.585 56.287 0.003 0.000 0.931 48 K CB -0.029 32.475 32.500 0.007 0.000 0.714 48 K HN 0.031 nan 8.250 nan 0.000 0.440 49 A N 1.000 123.824 122.820 0.008 0.000 1.930 49 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 49 A C 1.935 179.502 177.584 -0.027 0.000 1.175 49 A CA 1.182 53.216 52.037 -0.005 0.000 0.627 49 A CB -0.286 18.708 19.000 -0.010 0.000 0.815 49 A HN 0.308 nan 8.150 nan 0.000 0.443 50 I N -1.609 118.947 120.570 -0.023 0.000 3.035 50 I HA 0.128 4.297 4.170 -0.001 0.000 0.271 50 I C 1.772 177.882 176.117 -0.012 0.000 1.190 50 I CA 1.304 62.591 61.300 -0.022 0.000 1.472 50 I CB -1.325 36.664 38.000 -0.018 0.000 1.116 50 I HN 0.527 nan 8.210 nan 0.000 0.443 51 G N 2.737 111.532 108.800 -0.008 0.000 2.132 51 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.228 51 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.228 51 G C 0.352 175.249 174.900 -0.005 0.000 1.000 51 G CA 0.410 45.507 45.100 -0.005 0.000 0.693 51 G HN 0.604 nan 8.290 nan 0.000 0.515 52 R N -2.057 118.440 120.500 -0.005 0.000 2.741 52 R HA 0.497 4.836 4.340 -0.001 0.000 0.274 52 R C -1.225 175.072 176.300 -0.005 0.000 1.029 52 R CA -0.886 55.211 56.100 -0.004 0.000 0.880 52 R CB 0.146 30.443 30.300 -0.004 0.000 1.264 52 R HN 0.042 nan 8.270 nan 0.000 0.465 53 N N 0.349 119.046 118.700 -0.005 0.000 2.439 53 N HA 0.083 4.823 4.740 -0.001 0.000 0.243 53 N C 0.506 176.012 175.510 -0.005 0.000 1.088 53 N CA 0.084 53.131 53.050 -0.006 0.000 0.940 53 N CB 1.316 39.800 38.487 -0.006 0.000 1.180 53 N HN 0.661 nan 8.380 nan 0.000 0.505 54 T N -0.120 114.430 114.554 -0.006 0.000 3.057 54 T HA -0.044 4.305 4.350 -0.001 0.000 0.254 54 T C 0.970 175.667 174.700 -0.004 0.000 1.094 54 T CA 0.369 62.467 62.100 -0.004 0.000 1.088 54 T CB -0.161 68.705 68.868 -0.003 0.000 0.934 54 T HN 0.655 nan 8.240 nan 0.000 0.497 55 N N 1.580 120.275 118.700 -0.009 0.000 2.800 55 N HA -0.226 4.513 4.740 -0.001 0.000 0.250 55 N C 1.056 176.560 175.510 -0.009 0.000 1.078 55 N CA 1.699 54.743 53.050 -0.009 0.000 0.804 55 N CB -1.977 36.507 38.487 -0.004 0.000 1.135 55 N HN 1.449 nan 8.380 nan 0.000 0.565 56 G N -2.349 106.444 108.800 -0.012 0.000 2.184 56 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.264 56 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.264 56 G C -0.109 174.800 174.900 0.014 0.000 0.975 56 G CA 0.677 45.771 45.100 -0.009 0.000 0.642 56 G HN 1.141 nan 8.290 nan 0.000 0.536 57 V N 1.841 121.764 119.914 0.014 0.000 2.604 57 V HA 0.805 4.924 4.120 -0.001 0.000 0.305 57 V C 0.516 176.623 176.094 0.020 0.000 1.043 57 V CA -0.375 61.940 62.300 0.024 0.000 0.888 57 V CB 1.846 33.681 31.823 0.019 0.000 0.995 57 V HN 0.712 nan 8.190 nan 0.000 0.429 58 I N 0.818 121.405 120.570 0.027 0.000 3.239 58 I HA 0.884 5.053 4.170 -0.001 0.000 0.314 58 I C 0.159 176.289 176.117 0.021 0.000 1.126 58 I CA -0.646 60.667 61.300 0.021 0.000 0.973 58 I CB 2.505 40.518 38.000 0.022 0.000 1.252 58 I HN 0.649 nan 8.210 nan 0.000 0.463 59 T N -1.001 113.563 114.554 0.016 0.000 2.912 59 T HA 0.328 4.677 4.350 -0.001 0.000 0.280 59 T C 0.747 175.458 174.700 0.019 0.000 0.989 59 T CA -0.375 61.734 62.100 0.015 0.000 0.995 59 T CB 1.812 70.686 68.868 0.010 0.000 1.077 59 T HN 0.905 nan 8.240 nan 0.000 0.531 60 K N 0.306 120.716 120.400 0.017 0.000 2.063 60 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 60 K C 1.867 178.484 176.600 0.027 0.000 1.048 60 K CA 1.880 58.179 56.287 0.020 0.000 0.928 60 K CB -0.370 32.137 32.500 0.013 0.000 0.713 60 K HN 0.675 nan 8.250 nan 0.000 0.442 61 D N 0.381 120.794 120.400 0.020 0.000 2.104 61 D HA -0.174 4.465 4.640 -0.001 0.000 0.194 61 D C 1.750 178.066 176.300 0.028 0.000 0.994 61 D CA 1.420 55.432 54.000 0.021 0.000 0.830 61 D CB 0.081 40.888 40.800 0.011 0.000 0.959 61 D HN 0.404 nan 8.370 nan 0.000 0.452 62 E N 0.533 120.745 120.200 0.021 0.000 2.077 62 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 62 E C 2.133 178.750 176.600 0.028 0.000 0.989 62 E CA 0.789 57.199 56.400 0.016 0.000 0.800 62 E CB -0.016 29.689 29.700 0.008 0.000 0.746 62 E HN 0.170 nan 8.360 nan 0.000 0.452 63 A N 1.261 124.105 122.820 0.040 0.000 1.902 63 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 63 A C 1.929 179.586 177.584 0.121 0.000 1.181 63 A CA 1.623 53.697 52.037 0.062 0.000 0.623 63 A CB -0.426 18.605 19.000 0.051 0.000 0.818 63 A HN 0.161 nan 8.150 nan 0.000 0.443 64 E N -0.689 119.586 120.200 0.125 0.000 2.110 64 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 64 E C 2.083 178.801 176.600 0.197 0.000 0.988 64 E CA 1.402 57.922 56.400 0.201 0.000 0.804 64 E CB -0.076 29.702 29.700 0.130 0.000 0.745 64 E HN 0.673 nan 8.360 nan 0.000 0.458 65 K N 0.775 121.241 120.400 0.110 0.000 2.057 65 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 65 K C 2.031 178.691 176.600 0.101 0.000 1.050 65 K CA 0.872 57.207 56.287 0.080 0.000 0.935 65 K CB -0.014 32.507 32.500 0.035 0.000 0.715 65 K HN 0.072 nan 8.250 nan 0.000 0.439 66 L N 0.288 121.557 121.223 0.077 0.000 2.083 66 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 66 L C 2.427 179.446 176.870 0.249 0.000 1.083 66 L CA 0.901 55.761 54.840 0.034 0.000 0.752 66 L CB -0.516 41.449 42.059 -0.157 0.000 0.899 66 L HN 0.233 nan 8.230 nan 0.000 0.433 67 F N 1.550 121.591 119.950 0.151 0.000 2.095 67 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 67 F C 2.486 178.477 175.800 0.318 0.000 1.104 67 F CA 1.496 59.660 58.000 0.274 0.000 1.232 67 F CB -0.627 38.525 39.000 0.252 0.000 0.987 67 F HN 0.135 nan 8.300 nan 0.000 0.475 68 N N 0.465 119.321 118.700 0.259 0.000 2.104 68 N HA -0.207 4.532 4.740 -0.001 0.000 0.190 68 N C 1.843 177.437 175.510 0.141 0.000 1.024 68 N CA 1.670 54.819 53.050 0.164 0.000 0.853 68 N CB -0.538 37.997 38.487 0.080 0.000 1.008 68 N HN 0.528 nan 8.380 nan 0.000 0.424 69 Q N 0.424 120.306 119.800 0.136 0.000 2.084 69 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 69 Q C 1.186 177.258 176.000 0.121 0.000 0.978 69 Q CA 1.051 56.917 55.803 0.104 0.000 0.844 69 Q CB 0.000 28.788 28.738 0.082 0.000 0.898 69 Q HN 0.311 nan 8.270 nan 0.000 0.426 70 D N -0.081 120.437 120.400 0.197 0.000 2.144 70 D HA -0.118 4.521 4.640 -0.001 0.000 0.199 70 D C 1.956 178.375 176.300 0.197 0.000 0.984 70 D CA 0.884 55.001 54.000 0.195 0.000 0.834 70 D CB -0.076 40.906 40.800 0.303 0.000 0.955 70 D HN 0.050 nan 8.370 nan 0.000 0.465 71 V N 1.014 121.036 119.914 0.179 0.000 2.307 71 V HA -0.224 3.896 4.120 -0.001 0.000 0.245 71 V C 2.147 178.243 176.094 0.004 0.000 1.045 71 V CA 1.737 64.042 62.300 0.010 0.000 1.024 71 V CB -0.435 31.131 31.823 -0.428 0.000 0.651 71 V HN 0.078 nan 8.190 nan 0.000 0.449 72 D N 0.373 120.794 120.400 0.034 0.000 2.104 72 D HA -0.176 4.463 4.640 -0.001 0.000 0.194 72 D C 2.145 178.452 176.300 0.011 0.000 0.994 72 D CA 1.766 55.783 54.000 0.028 0.000 0.830 72 D CB -0.201 40.627 40.800 0.046 0.000 0.959 72 D HN 0.364 nan 8.370 nan 0.000 0.452 73 A N 0.461 123.293 122.820 0.021 0.000 1.902 73 A HA -0.004 4.316 4.320 -0.001 0.000 0.217 73 A C 2.377 179.951 177.584 -0.017 0.000 1.181 73 A CA 2.428 54.465 52.037 -0.000 0.000 0.623 73 A CB -1.056 17.944 19.000 -0.000 0.000 0.818 73 A HN 0.316 nan 8.150 nan 0.000 0.443 74 A N -0.490 122.331 122.820 0.002 0.000 1.883 74 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 74 A C 2.254 179.812 177.584 -0.043 0.000 1.186 74 A CA 1.961 53.999 52.037 0.002 0.000 0.624 74 A CB -1.084 17.971 19.000 0.091 0.000 0.822 74 A HN 0.423 nan 8.150 nan 0.000 0.444 75 V N 0.553 120.434 119.914 -0.055 0.000 2.287 75 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 75 V C 2.667 178.672 176.094 -0.147 0.000 1.053 75 V CA 2.481 64.705 62.300 -0.126 0.000 1.027 75 V CB -0.998 30.772 31.823 -0.088 0.000 0.646 75 V HN 0.659 nan 8.190 nan 0.000 0.447 76 R N 0.847 121.296 120.500 -0.085 0.000 2.091 76 R HA -0.105 4.234 4.340 -0.001 0.000 0.238 76 R C 2.466 178.717 176.300 -0.080 0.000 1.136 76 R CA 1.573 57.629 56.100 -0.074 0.000 0.959 76 R CB -1.149 29.126 30.300 -0.041 0.000 0.856 76 R HN 0.532 nan 8.270 nan 0.000 0.437 77 G N 1.489 110.246 108.800 -0.071 0.000 2.418 77 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 77 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 77 G C 1.496 176.348 174.900 -0.081 0.000 1.158 77 G CA 0.766 45.828 45.100 -0.064 0.000 0.771 77 G HN 0.183 nan 8.290 nan 0.000 0.545 78 I N 0.432 120.929 120.570 -0.120 0.000 2.142 78 I HA -0.157 4.012 4.170 -0.001 0.000 0.240 78 I C 2.643 178.663 176.117 -0.162 0.000 1.078 78 I CA 0.898 62.106 61.300 -0.154 0.000 1.343 78 I CB -0.207 37.617 38.000 -0.293 0.000 1.046 78 I HN 0.123 nan 8.210 nan 0.000 0.405 79 L N 0.595 121.695 121.223 -0.205 0.000 2.265 79 L HA -0.155 4.184 4.340 -0.001 0.000 0.215 79 L C 2.559 179.383 176.870 -0.077 0.000 1.117 79 L CA 0.801 55.551 54.840 -0.150 0.000 0.782 79 L CB -0.662 41.309 42.059 -0.147 0.000 0.914 79 L HN 0.357 nan 8.230 nan 0.000 0.441 80 R N 0.446 120.906 120.500 -0.067 0.000 2.300 80 R HA 0.026 4.365 4.340 -0.001 0.000 0.199 80 R C 0.356 176.637 176.300 -0.031 0.000 0.920 80 R CA 0.226 56.301 56.100 -0.041 0.000 1.046 80 R CB -0.408 29.870 30.300 -0.037 0.000 0.984 80 R HN 0.231 nan 8.270 nan 0.000 0.493 81 N N 1.039 119.718 118.700 -0.035 0.000 2.444 81 N HA 0.120 4.859 4.740 -0.001 0.000 0.271 81 N C 0.354 175.860 175.510 -0.007 0.000 1.069 81 N CA 0.492 53.530 53.050 -0.019 0.000 0.965 81 N CB 1.823 40.298 38.487 -0.020 0.000 1.092 81 N HN 0.190 nan 8.380 nan 0.000 0.476 82 A N 4.809 127.628 122.820 -0.001 0.000 2.019 82 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 82 A C 1.789 179.381 177.584 0.012 0.000 1.164 82 A CA 1.139 53.180 52.037 0.005 0.000 0.644 82 A CB -0.030 18.973 19.000 0.005 0.000 0.805 82 A HN 0.713 nan 8.150 nan 0.000 0.449 83 K N -0.394 120.015 120.400 0.014 0.000 2.211 83 K HA 0.186 4.505 4.320 -0.001 0.000 0.201 83 K C 1.733 178.351 176.600 0.030 0.000 1.052 83 K CA 0.595 56.895 56.287 0.021 0.000 0.973 83 K CB -0.321 32.193 32.500 0.023 0.000 0.766 83 K HN 0.506 nan 8.250 nan 0.000 0.466 84 L N 1.140 122.379 121.223 0.027 0.000 2.127 84 L HA 0.008 4.347 4.340 -0.001 0.000 0.203 84 L C 2.706 179.619 176.870 0.072 0.000 1.080 84 L CA 0.799 55.665 54.840 0.043 0.000 0.768 84 L CB -0.428 41.643 42.059 0.019 0.000 0.924 84 L HN 0.108 nan 8.230 nan 0.000 0.444 85 K N 0.594 121.019 120.400 0.042 0.000 2.059 85 K HA -0.196 4.123 4.320 -0.001 0.000 0.212 85 K C -0.564 176.108 176.600 0.120 0.000 1.050 85 K CA 1.861 58.185 56.287 0.062 0.000 0.927 85 K CB -0.795 31.716 32.500 0.019 0.000 0.714 85 K HN 0.193 nan 8.250 nan 0.000 0.447 86 P HA -0.097 nan 4.420 nan 0.000 0.219 86 P C 1.459 178.812 177.300 0.087 0.000 1.150 86 P CA 0.924 64.069 63.100 0.074 0.000 0.814 86 P CB 0.007 31.734 31.700 0.044 0.000 0.787 87 V N -1.021 118.952 119.914 0.098 0.000 2.307 87 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 87 V C 2.479 178.653 176.094 0.134 0.000 1.045 87 V CA 1.667 64.025 62.300 0.096 0.000 1.024 87 V CB -1.600 30.273 31.823 0.084 0.000 0.651 87 V HN -0.017 nan 8.190 nan 0.000 0.449 88 Y N 1.530 121.857 120.300 0.046 0.000 2.128 88 Y HA -0.277 4.272 4.550 -0.003 0.000 0.284 88 Y C 2.394 178.324 175.900 0.050 0.000 1.154 88 Y CA 2.152 60.284 58.100 0.053 0.000 1.149 88 Y CB -0.306 38.177 38.460 0.038 0.000 0.976 88 Y HN 0.296 nan 8.280 nan 0.000 0.505 89 D N -0.839 119.697 120.400 0.226 0.000 2.218 89 D HA -0.158 4.482 4.640 -0.001 0.000 0.204 89 D C 2.340 178.663 176.300 0.037 0.000 0.976 89 D CA 1.558 55.634 54.000 0.126 0.000 0.853 89 D CB -0.415 40.460 40.800 0.125 0.000 0.939 89 D HN 0.489 nan 8.370 nan 0.000 0.481 90 S N -0.658 115.066 115.700 0.040 0.000 2.522 90 S HA 0.025 4.494 4.470 -0.001 0.000 0.227 90 S C 0.990 175.613 174.600 0.039 0.000 0.986 90 S CA -0.111 58.110 58.200 0.035 0.000 0.929 90 S CB -0.125 63.099 63.200 0.040 0.000 0.769 90 S HN 0.084 nan 8.310 nan 0.000 0.529 91 L N 2.788 124.006 121.223 -0.008 0.000 2.399 91 L HA 0.397 4.736 4.340 -0.001 0.000 0.265 91 L C 0.548 177.375 176.870 -0.071 0.000 1.089 91 L CA -0.982 53.855 54.840 -0.005 0.000 0.802 91 L CB 0.547 42.578 42.059 -0.047 0.000 1.180 91 L HN 0.361 nan 8.230 nan 0.000 0.454 92 D N 0.902 121.269 120.400 -0.055 0.000 2.377 92 D HA 0.099 4.738 4.640 -0.001 0.000 0.245 92 D C 0.739 176.958 176.300 -0.136 0.000 1.196 92 D CA -0.147 53.803 54.000 -0.083 0.000 0.962 92 D CB 1.499 42.247 40.800 -0.087 0.000 1.127 92 D HN 0.574 nan 8.370 nan 0.000 0.471 93 A N 0.934 123.691 122.820 -0.106 0.000 1.908 93 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 93 A C 2.379 179.889 177.584 -0.124 0.000 1.181 93 A CA 1.530 53.514 52.037 -0.089 0.000 0.627 93 A CB -0.923 18.068 19.000 -0.015 0.000 0.818 93 A HN 0.452 nan 8.150 nan 0.000 0.445 94 V N -0.045 119.736 119.914 -0.221 0.000 2.261 94 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 94 V C 2.633 178.464 176.094 -0.439 0.000 1.047 94 V CA 2.322 64.344 62.300 -0.464 0.000 1.015 94 V CB -0.791 30.602 31.823 -0.716 0.000 0.642 94 V HN 0.539 nan 8.190 nan 0.000 0.446 95 R N -0.501 119.799 120.500 -0.334 0.000 2.152 95 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 95 R C 2.494 178.723 176.300 -0.119 0.000 1.117 95 R CA 1.105 57.077 56.100 -0.215 0.000 0.981 95 R CB -0.311 29.933 30.300 -0.094 0.000 0.870 95 R HN 0.479 nan 8.270 nan 0.000 0.451 96 R N 0.240 120.631 120.500 -0.181 0.000 2.096 96 R HA -0.076 4.263 4.340 -0.001 0.000 0.235 96 R C 2.267 178.547 176.300 -0.034 0.000 1.127 96 R CA 1.357 57.316 56.100 -0.233 0.000 0.968 96 R CB -0.269 29.739 30.300 -0.486 0.000 0.861 96 R HN 0.192 nan 8.270 nan 0.000 0.440 97 A N 0.534 123.322 122.820 -0.054 0.000 1.969 97 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 97 A C 2.263 179.811 177.584 -0.059 0.000 1.169 97 A CA 1.163 53.208 52.037 0.013 0.000 0.635 97 A CB -0.285 18.810 19.000 0.158 0.000 0.810 97 A HN 0.116 nan 8.150 nan 0.000 0.445 98 V N -0.457 119.330 119.914 -0.212 0.000 2.427 98 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 98 V C 2.426 178.399 176.094 -0.202 0.000 1.051 98 V CA 1.769 63.849 62.300 -0.366 0.000 1.048 98 V CB -0.753 30.459 31.823 -1.018 0.000 0.666 98 V HN 0.562 nan 8.190 nan 0.000 0.456 99 L N -0.196 121.022 121.223 -0.007 0.000 2.141 99 L HA -0.055 4.284 4.340 -0.001 0.000 0.209 99 L C 2.114 179.046 176.870 0.104 0.000 1.094 99 L CA 1.723 56.663 54.840 0.166 0.000 0.763 99 L CB -0.382 41.852 42.059 0.292 0.000 0.908 99 L HN 0.209 nan 8.230 nan 0.000 0.437 100 I N -0.482 120.152 120.570 0.107 0.000 2.252 100 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 100 I C 2.353 178.510 176.117 0.067 0.000 1.102 100 I CA 1.175 62.525 61.300 0.084 0.000 1.385 100 I CB -0.586 37.453 38.000 0.065 0.000 1.064 100 I HN 0.421 nan 8.210 nan 0.000 0.414 101 N N 1.511 120.221 118.700 0.017 0.000 2.061 101 N HA -0.219 4.520 4.740 -0.001 0.000 0.193 101 N C 1.949 177.515 175.510 0.093 0.000 1.030 101 N CA 1.904 54.972 53.050 0.029 0.000 0.856 101 N CB -0.119 38.370 38.487 0.005 0.000 1.023 101 N HN 0.288 nan 8.380 nan 0.000 0.424 102 M N -0.110 119.499 119.600 0.015 0.000 2.117 102 M HA -0.120 4.360 4.480 -0.001 0.000 0.262 102 M C 2.230 178.495 176.300 -0.059 0.000 1.065 102 M CA 1.025 56.269 55.300 -0.093 0.000 1.114 102 M CB -0.148 32.281 32.600 -0.286 0.000 1.361 102 M HN -0.053 nan 8.290 nan 0.000 0.408 103 V N -0.212 119.702 119.914 -0.001 0.000 2.427 103 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 103 V C 2.088 178.225 176.094 0.071 0.000 1.051 103 V CA 1.696 63.999 62.300 0.005 0.000 1.048 103 V CB -0.733 31.096 31.823 0.009 0.000 0.666 103 V HN 0.381 nan 8.190 nan 0.000 0.456 104 F N 0.579 120.519 119.950 -0.017 0.000 2.171 104 F HA -0.252 4.274 4.527 -0.002 0.000 0.300 104 F C 2.570 178.391 175.800 0.034 0.000 1.090 104 F CA 2.332 60.344 58.000 0.019 0.000 1.293 104 F CB -0.027 39.001 39.000 0.046 0.000 1.013 104 F HN 0.130 nan 8.300 nan 0.000 0.486 105 Q N -0.316 119.677 119.800 0.322 0.000 2.049 105 Q HA -0.137 4.202 4.340 -0.001 0.000 0.198 105 Q C 1.910 177.969 176.000 0.098 0.000 0.971 105 Q CA 1.596 57.542 55.803 0.239 0.000 0.833 105 Q CB 0.004 28.903 28.738 0.269 0.000 0.896 105 Q HN 0.474 nan 8.270 nan 0.000 0.434 106 M N -0.774 118.838 119.600 0.021 0.000 2.367 106 M HA 0.240 4.719 4.480 -0.001 0.000 0.256 106 M C 0.354 176.641 176.300 -0.021 0.000 1.091 106 M CA 0.470 55.767 55.300 -0.005 0.000 1.049 106 M CB 1.607 34.147 32.600 -0.099 0.000 1.406 106 M HN 0.317 nan 8.290 nan 0.000 0.498 107 G N 1.609 110.384 108.800 -0.040 0.000 2.733 107 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.686 107 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.686 107 G C 0.121 174.995 174.900 -0.042 0.000 1.373 107 G CA 0.045 45.117 45.100 -0.048 0.000 0.838 107 G HN 0.515 nan 8.290 nan 0.000 0.588 108 E N -0.503 119.674 120.200 -0.038 0.000 2.058 108 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 108 E C 2.398 178.990 176.600 -0.014 0.000 0.997 108 E CA 2.367 58.748 56.400 -0.031 0.000 0.801 108 E CB -0.332 29.349 29.700 -0.032 0.000 0.746 108 E HN 0.639 nan 8.360 nan 0.000 0.450 109 T N -0.012 114.539 114.554 -0.006 0.000 2.746 109 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 109 T C 1.775 176.499 174.700 0.040 0.000 1.039 109 T CA 1.179 63.287 62.100 0.013 0.000 1.142 109 T CB -0.704 68.169 68.868 0.008 0.000 0.866 109 T HN 0.442 nan 8.240 nan 0.000 0.444 110 G N 1.239 110.062 108.800 0.038 0.000 2.446 110 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 110 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 110 G C 1.698 176.667 174.900 0.115 0.000 1.168 110 G CA 1.007 46.159 45.100 0.087 0.000 0.771 110 G HN 0.450 nan 8.290 nan 0.000 0.551 111 V N 1.544 121.436 119.914 -0.038 0.000 2.358 111 V HA -0.053 4.066 4.120 -0.001 0.000 0.246 111 V C 3.285 179.397 176.094 0.030 0.000 1.047 111 V CA 1.769 63.978 62.300 -0.153 0.000 1.035 111 V CB -0.849 30.846 31.823 -0.214 0.000 0.658 111 V HN 0.458 nan 8.190 nan 0.000 0.452 112 A N 0.744 123.591 122.820 0.045 0.000 2.125 112 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 112 A C 2.269 179.924 177.584 0.119 0.000 1.156 112 A CA 1.578 53.654 52.037 0.065 0.000 0.671 112 A CB -0.927 18.095 19.000 0.035 0.000 0.794 112 A HN 0.557 nan 8.150 nan 0.000 0.459 113 G N -1.765 107.145 108.800 0.183 0.000 2.598 113 G HA2 0.048 4.007 3.960 -0.001 0.000 0.215 113 G HA3 0.048 4.007 3.960 -0.001 0.000 0.215 113 G C 0.379 175.393 174.900 0.189 0.000 1.131 113 G CA 0.072 45.271 45.100 0.166 0.000 0.785 113 G HN 0.377 nan 8.290 nan 0.000 0.539 114 F N 2.353 122.292 119.950 -0.019 0.000 2.733 114 F HA 0.244 4.769 4.527 -0.003 0.000 0.344 114 F C 1.978 177.768 175.800 -0.017 0.000 1.179 114 F CA -0.623 57.368 58.000 -0.015 0.000 1.316 114 F CB -0.595 38.386 39.000 -0.031 0.000 1.577 114 F HN -0.078 nan 8.300 nan 0.000 0.591 115 T N -0.360 114.254 114.554 0.100 0.000 2.592 115 T HA -0.291 4.058 4.350 -0.001 0.000 0.267 115 T C 2.031 176.754 174.700 0.038 0.000 1.060 115 T CA 2.009 64.142 62.100 0.054 0.000 1.167 115 T CB -0.105 68.775 68.868 0.019 0.000 0.863 115 T HN 0.364 nan 8.240 nan 0.000 0.431 116 N N 0.965 119.677 118.700 0.020 0.000 2.166 116 N HA -0.034 4.705 4.740 -0.001 0.000 0.186 116 N C 2.194 177.714 175.510 0.017 0.000 1.019 116 N CA 1.097 54.151 53.050 0.007 0.000 0.856 116 N CB -0.516 37.966 38.487 -0.009 0.000 0.993 116 N HN 0.312 nan 8.380 nan 0.000 0.426 117 S N 1.354 117.090 115.700 0.060 0.000 2.368 117 S HA 0.058 4.527 4.470 -0.001 0.000 0.224 117 S C 2.181 176.780 174.600 -0.001 0.000 1.029 117 S CA 0.498 58.732 58.200 0.057 0.000 0.988 117 S CB -0.207 63.090 63.200 0.162 0.000 0.838 117 S HN 0.233 nan 8.310 nan 0.000 0.462 118 L N 1.177 122.417 121.223 0.027 0.000 2.046 118 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 118 L C 2.741 179.596 176.870 -0.025 0.000 1.077 118 L CA 1.418 56.255 54.840 -0.005 0.000 0.747 118 L CB -0.476 41.600 42.059 0.029 0.000 0.896 118 L HN 0.278 nan 8.230 nan 0.000 0.432 119 R N 0.318 120.807 120.500 -0.019 0.000 2.081 119 R HA -0.170 4.170 4.340 -0.001 0.000 0.235 119 R C 2.298 178.556 176.300 -0.070 0.000 1.131 119 R CA 1.486 57.565 56.100 -0.036 0.000 0.960 119 R CB -0.153 30.130 30.300 -0.028 0.000 0.856 119 R HN 0.270 nan 8.270 nan 0.000 0.436 120 M N 0.458 120.014 119.600 -0.075 0.000 2.132 120 M HA -0.149 4.330 4.480 -0.001 0.000 0.263 120 M C 2.222 178.416 176.300 -0.176 0.000 1.065 120 M CA 1.538 56.768 55.300 -0.117 0.000 1.122 120 M CB -0.161 32.388 32.600 -0.085 0.000 1.365 120 M HN 0.187 nan 8.290 nan 0.000 0.411 121 L N -0.404 120.739 121.223 -0.133 0.000 2.012 121 L HA -0.267 4.073 4.340 -0.001 0.000 0.210 121 L C 2.633 179.429 176.870 -0.122 0.000 1.073 121 L CA 1.519 56.297 54.840 -0.102 0.000 0.748 121 L CB -0.756 41.230 42.059 -0.121 0.000 0.891 121 L HN 0.403 nan 8.230 nan 0.000 0.431 122 Q N -0.109 119.640 119.800 -0.086 0.000 2.135 122 Q HA -0.261 4.078 4.340 -0.001 0.000 0.204 122 Q C 2.037 177.955 176.000 -0.136 0.000 0.981 122 Q CA 1.598 57.360 55.803 -0.068 0.000 0.856 122 Q CB 0.058 28.773 28.738 -0.039 0.000 0.902 122 Q HN 0.554 nan 8.270 nan 0.000 0.425 123 Q N -0.276 119.409 119.800 -0.192 0.000 2.444 123 Q HA -0.014 4.325 4.340 -0.001 0.000 0.206 123 Q C -0.373 175.388 176.000 -0.398 0.000 0.948 123 Q CA 0.338 56.004 55.803 -0.228 0.000 0.946 123 Q CB 0.393 29.017 28.738 -0.190 0.000 1.027 123 Q HN 0.244 nan 8.270 nan 0.000 0.513 124 K N 0.084 120.078 120.400 -0.678 0.000 3.192 124 K HA -0.184 4.135 4.320 -0.001 0.000 0.278 124 K C -0.578 175.174 176.600 -1.414 0.000 1.164 124 K CA 0.520 55.947 56.287 -1.433 0.000 0.816 124 K CB -1.445 30.526 32.500 -0.883 0.000 1.256 124 K HN 0.242 nan 8.250 nan 0.000 0.497 125 R N 0.556 120.546 120.500 -0.851 0.000 3.570 125 R HA 0.097 4.436 4.340 -0.001 0.000 0.233 125 R C 0.752 176.879 176.300 -0.289 0.000 1.492 125 R CA -0.330 55.481 56.100 -0.482 0.000 1.504 125 R CB -0.239 29.906 30.300 -0.259 0.000 1.314 125 R HN 0.271 nan 8.270 nan 0.000 0.687 126 W N 0.869 122.156 121.300 -0.021 0.000 2.315 126 W HA -0.239 4.421 4.660 -0.000 0.000 0.323 126 W C 1.328 177.851 176.519 0.006 0.000 1.233 126 W CA 0.612 57.953 57.345 -0.006 0.000 1.267 126 W CB -0.189 29.281 29.460 0.018 0.000 1.160 126 W HN 0.343 nan 8.180 nan 0.000 0.474 127 D N 0.189 120.715 120.400 0.210 0.000 2.117 127 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 127 D C 1.805 178.150 176.300 0.076 0.000 0.987 127 D CA 1.644 55.720 54.000 0.128 0.000 0.829 127 D CB -0.642 40.212 40.800 0.090 0.000 0.961 127 D HN 0.360 nan 8.370 nan 0.000 0.460 128 E N 0.735 120.954 120.200 0.032 0.000 2.106 128 E HA -0.065 4.284 4.350 -0.001 0.000 0.192 128 E C 2.091 178.705 176.600 0.023 0.000 0.984 128 E CA 0.968 57.373 56.400 0.010 0.000 0.806 128 E CB -0.072 29.613 29.700 -0.025 0.000 0.750 128 E HN 0.205 nan 8.360 nan 0.000 0.458 129 A N 1.639 124.479 122.820 0.033 0.000 1.933 129 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 129 A C 2.419 180.059 177.584 0.093 0.000 1.175 129 A CA 1.557 53.618 52.037 0.039 0.000 0.628 129 A CB -0.638 18.371 19.000 0.015 0.000 0.814 129 A HN 0.288 nan 8.150 nan 0.000 0.444 130 A N -0.597 122.300 122.820 0.128 0.000 1.902 130 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 130 A C 2.240 179.882 177.584 0.097 0.000 1.181 130 A CA 1.815 53.947 52.037 0.159 0.000 0.623 130 A CB -0.921 18.178 19.000 0.165 0.000 0.818 130 A HN 0.372 nan 8.150 nan 0.000 0.443 131 V N 1.078 121.024 119.914 0.053 0.000 2.343 131 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 131 V C 2.517 178.614 176.094 0.004 0.000 1.051 131 V CA 2.132 64.434 62.300 0.003 0.000 1.036 131 V CB -0.871 30.953 31.823 0.001 0.000 0.654 131 V HN 0.752 nan 8.190 nan 0.000 0.451 132 N N 0.160 118.881 118.700 0.036 0.000 2.120 132 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 132 N C 1.882 177.457 175.510 0.109 0.000 1.024 132 N CA 1.400 54.476 53.050 0.044 0.000 0.852 132 N CB -0.077 38.434 38.487 0.041 0.000 1.003 132 N HN 0.427 nan 8.380 nan 0.000 0.424 133 L N 0.771 122.114 121.223 0.200 0.000 2.191 133 L HA -0.091 4.248 4.340 -0.001 0.000 0.212 133 L C 2.479 179.579 176.870 0.384 0.000 1.103 133 L CA 0.984 56.075 54.840 0.417 0.000 0.769 133 L CB -0.310 42.059 42.059 0.516 0.000 0.908 133 L HN 0.177 nan 8.230 nan 0.000 0.438 134 A N -0.434 122.428 122.820 0.070 0.000 2.066 134 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 134 A C 1.323 178.763 177.584 -0.241 0.000 1.157 134 A CA 0.744 52.565 52.037 -0.361 0.000 0.670 134 A CB -0.233 18.348 19.000 -0.698 0.000 0.804 134 A HN 0.266 nan 8.150 nan 0.000 0.453 135 K N 1.844 122.213 120.400 -0.051 0.000 2.502 135 K HA 0.240 4.559 4.320 -0.001 0.000 0.244 135 K C -0.642 175.988 176.600 0.050 0.000 1.249 135 K CA 0.238 56.515 56.287 -0.017 0.000 1.193 135 K CB -0.210 32.273 32.500 -0.027 0.000 1.674 135 K HN 0.514 nan 8.250 nan 0.000 0.302 136 S N -1.117 114.672 115.700 0.149 0.000 2.565 136 S HA 0.277 4.747 4.470 -0.001 0.000 0.269 136 S C 0.509 175.265 174.600 0.259 0.000 1.153 136 S CA -1.188 57.128 58.200 0.192 0.000 0.835 136 S CB 1.943 65.382 63.200 0.398 0.000 1.122 136 S HN 0.476 nan 8.310 nan 0.000 0.462 137 R N -0.260 120.373 120.500 0.222 0.000 2.096 137 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 137 R C 1.856 178.340 176.300 0.306 0.000 1.127 137 R CA 1.947 58.176 56.100 0.216 0.000 0.968 137 R CB -0.447 29.956 30.300 0.172 0.000 0.861 137 R HN 0.798 nan 8.270 nan 0.000 0.440 138 W N 0.656 122.086 121.300 0.217 0.000 2.318 138 W HA -0.312 4.348 4.660 0.000 0.000 0.313 138 W C 1.863 178.504 176.519 0.204 0.000 1.221 138 W CA 1.935 59.417 57.345 0.229 0.000 1.266 138 W CB -0.919 28.748 29.460 0.344 0.000 1.150 138 W HN 0.196 nan 8.180 nan 0.000 0.496 139 Y N 1.679 121.976 120.300 -0.006 0.000 2.181 139 Y HA -0.228 4.321 4.550 -0.001 0.000 0.288 139 Y C 2.117 177.911 175.900 -0.177 0.000 1.146 139 Y CA 2.706 60.604 58.100 -0.337 0.000 1.164 139 Y CB -0.942 37.455 38.460 -0.106 0.000 0.982 139 Y HN 0.019 nan 8.280 nan 0.000 0.515 140 N N -0.525 118.250 118.700 0.125 0.000 2.244 140 N HA -0.169 4.571 4.740 -0.001 0.000 0.183 140 N C 1.634 177.104 175.510 -0.066 0.000 1.016 140 N CA 1.249 54.321 53.050 0.036 0.000 0.866 140 N CB -0.080 38.478 38.487 0.118 0.000 0.980 140 N HN 0.339 nan 8.380 nan 0.000 0.430 141 Q N -0.472 119.303 119.800 -0.041 0.000 2.163 141 Q HA 0.066 4.405 4.340 -0.001 0.000 0.198 141 Q C 0.430 176.366 176.000 -0.106 0.000 0.954 141 Q CA 1.070 56.850 55.803 -0.039 0.000 0.851 141 Q CB 0.026 28.785 28.738 0.035 0.000 0.928 141 Q HN 0.440 nan 8.270 nan 0.000 0.459 142 T N -1.978 112.456 114.554 -0.200 0.000 3.410 142 T HA 0.286 4.635 4.350 -0.001 0.000 0.328 142 T C -2.268 172.174 174.700 -0.430 0.000 1.567 142 T CA -1.512 60.447 62.100 -0.234 0.000 1.626 142 T CB 1.360 70.146 68.868 -0.136 0.000 0.939 142 T HN -0.085 nan 8.240 nan 0.000 0.656 143 P HA -0.113 nan 4.420 nan 0.000 0.215 143 P C 1.217 178.217 177.300 -0.501 0.000 1.153 143 P CA 1.117 63.775 63.100 -0.737 0.000 0.853 143 P CB 0.215 31.534 31.700 -0.635 0.000 0.788 144 N N -0.111 118.407 118.700 -0.304 0.000 2.120 144 N HA -0.147 4.592 4.740 -0.001 0.000 0.188 144 N C 2.030 177.421 175.510 -0.199 0.000 1.024 144 N CA 0.991 53.913 53.050 -0.214 0.000 0.852 144 N CB -0.781 37.616 38.487 -0.149 0.000 1.003 144 N HN 0.212 nan 8.380 nan 0.000 0.424 145 R N 0.860 121.249 120.500 -0.185 0.000 2.066 145 R HA 0.011 4.350 4.340 -0.001 0.000 0.232 145 R C 2.014 178.235 176.300 -0.132 0.000 1.131 145 R CA 1.363 57.402 56.100 -0.102 0.000 0.955 145 R CB -0.249 30.044 30.300 -0.012 0.000 0.851 145 R HN 0.155 nan 8.270 nan 0.000 0.432 146 A N 1.631 124.214 122.820 -0.395 0.000 1.940 146 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 146 A C 2.128 179.591 177.584 -0.203 0.000 1.176 146 A CA 1.558 53.208 52.037 -0.645 0.000 0.631 146 A CB -0.564 17.620 19.000 -1.360 0.000 0.814 146 A HN 0.323 nan 8.150 nan 0.000 0.446 147 K N -0.298 119.998 120.400 -0.175 0.000 2.097 147 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 147 K C 2.248 178.842 176.600 -0.010 0.000 1.049 147 K CA 1.300 57.579 56.287 -0.013 0.000 0.933 147 K CB -0.212 32.262 32.500 -0.043 0.000 0.717 147 K HN 0.486 nan 8.250 nan 0.000 0.442 148 R N 0.070 120.522 120.500 -0.081 0.000 2.075 148 R HA -0.080 4.259 4.340 -0.001 0.000 0.232 148 R C 2.357 178.683 176.300 0.044 0.000 1.126 148 R CA 1.225 57.243 56.100 -0.137 0.000 0.963 148 R CB -0.272 29.780 30.300 -0.413 0.000 0.858 148 R HN 0.027 nan 8.270 nan 0.000 0.435 149 V N 1.356 121.357 119.914 0.145 0.000 2.307 149 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 149 V C 2.263 178.438 176.094 0.136 0.000 1.045 149 V CA 1.695 64.104 62.300 0.182 0.000 1.024 149 V CB -0.345 31.692 31.823 0.357 0.000 0.651 149 V HN 0.258 nan 8.190 nan 0.000 0.449 150 I N -0.084 120.655 120.570 0.282 0.000 2.226 150 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 150 I C 2.517 178.773 176.117 0.231 0.000 1.100 150 I CA 1.870 63.384 61.300 0.358 0.000 1.374 150 I CB -0.531 37.668 38.000 0.332 0.000 1.057 150 I HN 0.301 nan 8.210 nan 0.000 0.413 151 T N -0.264 114.368 114.554 0.129 0.000 2.867 151 T HA -0.143 4.206 4.350 -0.001 0.000 0.268 151 T C 1.859 176.575 174.700 0.026 0.000 1.057 151 T CA 1.832 63.977 62.100 0.074 0.000 1.136 151 T CB -0.232 68.657 68.868 0.035 0.000 0.874 151 T HN 0.377 nan 8.240 nan 0.000 0.466 152 T N 1.225 115.776 114.554 -0.004 0.000 2.857 152 T HA 0.073 4.422 4.350 -0.001 0.000 0.266 152 T C 1.559 176.150 174.700 -0.181 0.000 1.048 152 T CA 0.783 62.807 62.100 -0.126 0.000 1.139 152 T CB -0.425 68.364 68.868 -0.132 0.000 0.874 152 T HN 0.401 nan 8.240 nan 0.000 0.455 153 F N 1.109 120.998 119.950 -0.101 0.000 2.186 153 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 153 F C 2.829 178.485 175.800 -0.241 0.000 1.090 153 F CA 0.602 58.504 58.000 -0.164 0.000 1.307 153 F CB -0.003 39.014 39.000 0.030 0.000 1.019 153 F HN -0.045 nan 8.300 nan 0.000 0.489 154 R N -0.217 120.352 120.500 0.116 0.000 2.066 154 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 154 R C 2.299 178.533 176.300 -0.109 0.000 1.131 154 R CA 2.053 58.197 56.100 0.073 0.000 0.955 154 R CB -0.760 29.604 30.300 0.106 0.000 0.851 154 R HN 0.325 nan 8.270 nan 0.000 0.432 155 T N -4.006 110.467 114.554 -0.134 0.000 3.044 155 T HA 0.120 4.469 4.350 -0.001 0.000 0.255 155 T C 1.440 175.976 174.700 -0.272 0.000 1.073 155 T CA 0.796 62.798 62.100 -0.163 0.000 1.125 155 T CB 0.503 69.314 68.868 -0.095 0.000 0.908 155 T HN 0.402 nan 8.240 nan 0.000 0.480 156 G N 1.582 110.159 108.800 -0.373 0.000 2.148 156 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.254 156 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.254 156 G C 0.287 174.950 174.900 -0.395 0.000 0.981 156 G CA 0.888 45.729 45.100 -0.432 0.000 0.670 156 G HN 1.254 nan 8.290 nan 0.000 0.528 157 T N -4.545 109.806 114.554 -0.337 0.000 2.888 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.288 157 T C 0.393 174.899 174.700 -0.324 0.000 1.063 157 T CA -0.424 61.493 62.100 -0.305 0.000 1.010 157 T CB 1.337 70.140 68.868 -0.109 0.000 1.214 157 T HN 0.296 nan 8.240 nan 0.000 0.533 158 W N 0.341 121.642 121.300 0.003 0.000 3.400 158 W HA 0.236 4.896 4.660 -0.001 0.000 0.347 158 W C 0.933 177.507 176.519 0.091 0.000 1.218 158 W CA -0.615 56.763 57.345 0.055 0.000 1.837 158 W CB 0.118 29.592 29.460 0.024 0.000 1.067 158 W HN 0.727 nan 8.180 nan 0.000 0.701 159 D N 0.849 121.375 120.400 0.211 0.000 2.158 159 D HA -0.225 4.414 4.640 -0.001 0.000 0.197 159 D C 2.204 178.576 176.300 0.121 0.000 0.995 159 D CA 1.713 55.798 54.000 0.141 0.000 0.846 159 D CB -0.588 40.253 40.800 0.067 0.000 0.941 159 D HN 0.223 nan 8.370 nan 0.000 0.456 160 A N -0.397 122.490 122.820 0.113 0.000 2.121 160 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 160 A C 1.413 178.924 177.584 -0.122 0.000 1.154 160 A CA 0.851 52.872 52.037 -0.026 0.000 0.679 160 A CB -0.558 18.387 19.000 -0.093 0.000 0.795 160 A HN 0.271 nan 8.150 nan 0.000 0.458 161 Y N -0.364 120.007 120.300 0.118 0.000 2.449 161 Y HA 0.231 4.780 4.550 -0.001 0.000 0.254 161 Y C 0.983 176.910 175.900 0.044 0.000 1.140 161 Y CA 0.045 58.197 58.100 0.087 0.000 1.272 161 Y CB 0.340 38.872 38.460 0.121 0.000 1.114 161 Y HN 0.146 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.503 120.400 0.171 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.346 56.287 0.098 0.000 0.838 162 K CB 0.000 32.558 32.500 0.096 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543