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 1l81_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAFI DATA SEQUENCE NLVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTLRTGTWDA 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 0.000 175.789 176.300 -0.852 0.000 1.140 1 M CA 0.000 54.788 55.300 -0.854 0.000 0.988 1 M CB 0.000 31.717 32.600 -1.472 0.000 1.302 2 N N 2.721 121.042 118.700 -0.632 0.000 2.774 2 N HA 0.504 5.244 4.740 -0.001 0.000 0.264 2 N C -0.018 175.375 175.510 -0.195 0.000 1.415 2 N CA -0.829 52.063 53.050 -0.263 0.000 0.815 2 N CB 0.501 38.974 38.487 -0.023 0.000 1.514 2 N HN 0.619 nan 8.380 nan 0.000 0.523 3 I N -0.237 120.315 120.570 -0.030 0.000 2.194 3 I HA -0.082 4.088 4.170 -0.001 0.000 0.246 3 I C 1.130 177.114 176.117 -0.222 0.000 1.093 3 I CA 1.526 62.753 61.300 -0.122 0.000 1.355 3 I CB -0.420 37.472 38.000 -0.181 0.000 1.046 3 I HN 0.596 nan 8.210 nan 0.000 0.413 4 F N 1.054 120.955 119.950 -0.081 0.000 2.102 4 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 4 F C 2.511 178.372 175.800 0.101 0.000 1.105 4 F CA 1.971 59.968 58.000 -0.005 0.000 1.239 4 F CB -0.836 38.127 39.000 -0.062 0.000 0.991 4 F HN 0.127 nan 8.300 nan 0.000 0.474 5 E N -0.255 120.029 120.200 0.140 0.000 2.150 5 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 5 E C 2.189 178.760 176.600 -0.049 0.000 0.985 5 E CA 1.077 57.494 56.400 0.028 0.000 0.814 5 E CB -0.289 29.356 29.700 -0.090 0.000 0.752 5 E HN 0.443 nan 8.360 nan 0.000 0.466 6 M N 0.724 120.226 119.600 -0.162 0.000 2.099 6 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 6 M C 2.076 178.320 176.300 -0.093 0.000 1.067 6 M CA 1.440 56.568 55.300 -0.286 0.000 1.124 6 M CB 0.069 32.450 32.600 -0.366 0.000 1.353 6 M HN 0.129 nan 8.290 nan 0.000 0.410 7 L N -0.285 120.909 121.223 -0.048 0.000 2.109 7 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 7 L C 2.596 179.420 176.870 -0.077 0.000 1.086 7 L CA 1.094 55.895 54.840 -0.066 0.000 0.760 7 L CB -0.547 41.402 42.059 -0.183 0.000 0.910 7 L HN 0.335 nan 8.230 nan 0.000 0.437 8 R N 0.676 121.157 120.500 -0.031 0.000 2.152 8 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 8 R C 1.979 178.256 176.300 -0.040 0.000 1.117 8 R CA 1.419 57.446 56.100 -0.123 0.000 0.981 8 R CB -0.319 29.962 30.300 -0.031 0.000 0.870 8 R HN 0.314 nan 8.270 nan 0.000 0.451 9 I N 0.064 120.655 120.570 0.034 0.000 2.406 9 I HA -0.152 4.018 4.170 -0.001 0.000 0.249 9 I C 1.214 177.389 176.117 0.096 0.000 1.122 9 I CA 1.064 62.416 61.300 0.085 0.000 1.431 9 I CB -0.137 37.980 38.000 0.194 0.000 1.087 9 I HN 0.178 nan 8.210 nan 0.000 0.424 10 D N 0.310 120.787 120.400 0.127 0.000 2.249 10 D HA -0.085 4.555 4.640 -0.001 0.000 0.205 10 D C 1.968 178.318 176.300 0.082 0.000 0.962 10 D CA 0.946 55.027 54.000 0.136 0.000 0.860 10 D CB 0.159 41.080 40.800 0.202 0.000 0.955 10 D HN 0.298 nan 8.370 nan 0.000 0.505 11 E N -0.108 120.115 120.200 0.038 0.000 2.413 11 E HA 0.241 4.590 4.350 -0.001 0.000 0.203 11 E C 1.315 177.917 176.600 0.004 0.000 0.957 11 E CA 0.416 56.849 56.400 0.055 0.000 0.950 11 E CB 1.060 30.796 29.700 0.059 0.000 0.957 11 E HN 0.156 nan 8.360 nan 0.000 0.497 12 G N 1.723 110.495 108.800 -0.047 0.000 2.741 12 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.222 12 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.222 12 G C -0.959 173.882 174.900 -0.099 0.000 1.364 12 G CA -0.124 44.930 45.100 -0.077 0.000 0.866 12 G HN 0.167 nan 8.290 nan 0.000 0.555 13 L N -0.097 121.066 121.223 -0.100 0.000 2.409 13 L HA 0.896 5.235 4.340 -0.001 0.000 0.272 13 L C -0.097 176.724 176.870 -0.081 0.000 0.980 13 L CA -0.691 54.103 54.840 -0.076 0.000 0.826 13 L CB 1.783 43.804 42.059 -0.063 0.000 1.268 13 L HN 0.807 nan 8.230 nan 0.000 0.407 14 R N 5.615 126.096 120.500 -0.032 0.000 2.538 14 R HA 0.464 4.803 4.340 -0.001 0.000 0.292 14 R C -0.243 176.110 176.300 0.087 0.000 1.008 14 R CA -0.673 55.409 56.100 -0.031 0.000 0.896 14 R CB 1.810 31.965 30.300 -0.241 0.000 1.187 14 R HN 0.707 nan 8.270 nan 0.000 0.440 15 L N 1.532 122.790 121.223 0.059 0.000 2.611 15 L HA 0.209 4.549 4.340 -0.001 0.000 0.229 15 L C 0.261 177.186 176.870 0.091 0.000 1.137 15 L CA 0.298 55.180 54.840 0.070 0.000 0.901 15 L CB -0.171 41.912 42.059 0.039 0.000 1.098 15 L HN 0.321 nan 8.230 nan 0.000 0.456 16 K N 0.789 121.267 120.400 0.130 0.000 2.427 16 K HA 0.433 4.752 4.320 -0.001 0.000 0.252 16 K C -0.389 176.342 176.600 0.217 0.000 0.931 16 K CA -0.537 55.830 56.287 0.133 0.000 0.793 16 K CB 1.568 34.125 32.500 0.096 0.000 1.211 16 K HN -0.100 nan 8.250 nan 0.000 0.426 17 I N 5.671 126.338 120.570 0.163 0.000 2.906 17 I HA -0.055 4.115 4.170 -0.001 0.000 0.302 17 I C -0.118 176.159 176.117 0.266 0.000 1.220 17 I CA 0.624 62.025 61.300 0.168 0.000 1.441 17 I CB -0.298 37.751 38.000 0.082 0.000 1.336 17 I HN 0.647 nan 8.210 nan 0.000 0.565 18 Y N 4.744 125.145 120.300 0.168 0.000 2.669 18 Y HA 0.639 5.188 4.550 -0.001 0.000 0.335 18 Y C -1.026 174.955 175.900 0.135 0.000 1.116 18 Y CA -1.641 56.543 58.100 0.139 0.000 1.081 18 Y CB 0.884 39.392 38.460 0.079 0.000 1.297 18 Y HN 0.241 nan 8.280 nan 0.000 0.484 19 K N 2.159 122.642 120.400 0.138 0.000 2.185 19 K HA 0.201 4.520 4.320 -0.001 0.000 0.269 19 K C -0.876 175.747 176.600 0.039 0.000 0.987 19 K CA -0.769 55.469 56.287 -0.080 0.000 0.865 19 K CB 1.207 33.629 32.500 -0.130 0.000 1.090 19 K HN 0.871 nan 8.250 nan 0.000 0.450 20 D N 0.767 121.113 120.400 -0.089 0.000 2.380 20 D HA -0.090 4.550 4.640 -0.001 0.000 0.254 20 D C 1.205 177.506 176.300 0.002 0.000 1.288 20 D CA -0.075 53.951 54.000 0.044 0.000 1.008 20 D CB 0.178 40.995 40.800 0.029 0.000 1.099 20 D HN 0.556 nan 8.370 nan 0.000 0.537 21 T N -2.872 111.696 114.554 0.024 0.000 2.929 21 T HA -0.134 4.216 4.350 -0.001 0.000 0.271 21 T C 1.096 175.736 174.700 -0.101 0.000 1.085 21 T CA 0.979 63.068 62.100 -0.018 0.000 1.125 21 T CB -0.242 68.633 68.868 0.011 0.000 0.874 21 T HN 0.417 nan 8.240 nan 0.000 0.494 22 E N 0.698 120.786 120.200 -0.187 0.000 2.474 22 E HA 0.245 4.594 4.350 -0.001 0.000 0.194 22 E C 1.515 177.750 176.600 -0.608 0.000 1.041 22 E CA 0.573 56.757 56.400 -0.359 0.000 0.874 22 E CB 0.363 29.826 29.700 -0.395 0.000 0.914 22 E HN 0.744 nan 8.360 nan 0.000 0.498 23 G N 1.211 109.719 108.800 -0.486 0.000 2.134 23 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.209 23 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.209 23 G C -0.393 174.187 174.900 -0.533 0.000 0.993 23 G CA -0.271 44.552 45.100 -0.461 0.000 0.669 23 G HN 0.097 nan 8.290 nan 0.000 0.519 24 Y N -0.374 119.784 120.300 -0.236 0.000 2.352 24 Y HA 0.646 5.195 4.550 -0.001 0.000 0.326 24 Y C 0.699 176.384 175.900 -0.357 0.000 1.166 24 Y CA -1.951 55.976 58.100 -0.288 0.000 1.182 24 Y CB 0.551 38.919 38.460 -0.154 0.000 1.216 24 Y HN 0.160 nan 8.280 nan 0.000 0.474 25 Y N 1.444 121.787 120.300 0.073 0.000 2.650 25 Y HA 0.238 4.787 4.550 -0.001 0.000 0.331 25 Y C 0.631 176.440 175.900 -0.152 0.000 1.165 25 Y CA 0.231 58.295 58.100 -0.061 0.000 1.473 25 Y CB 0.061 38.507 38.460 -0.024 0.000 1.224 25 Y HN 0.515 nan 8.280 nan 0.000 0.533 26 T N 4.558 118.994 114.554 -0.198 0.000 2.883 26 T HA 0.718 5.068 4.350 -0.001 0.000 0.296 26 T C -1.087 173.421 174.700 -0.320 0.000 1.117 26 T CA -0.711 61.178 62.100 -0.351 0.000 1.006 26 T CB 2.075 70.525 68.868 -0.696 0.000 1.191 26 T HN 0.501 nan 8.240 nan 0.000 0.508 27 I N -0.635 119.923 120.570 -0.020 0.000 3.195 27 I HA 0.576 4.746 4.170 -0.001 0.000 0.313 27 I C 0.875 177.180 176.117 0.314 0.000 1.237 27 I CA 0.153 61.573 61.300 0.200 0.000 0.963 27 I CB 1.664 39.760 38.000 0.159 0.000 1.278 27 I HN 0.864 nan 8.210 nan 0.000 0.460 28 G N 3.647 112.613 108.800 0.277 0.000 2.660 28 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.321 28 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.321 28 G C 0.028 175.029 174.900 0.167 0.000 1.246 28 G CA 0.702 45.911 45.100 0.181 0.000 1.000 28 G HN 0.677 nan 8.290 nan 0.000 0.550 29 I N 2.476 123.105 120.570 0.098 0.000 2.448 29 I HA 0.497 4.667 4.170 -0.001 0.000 0.284 29 I C 1.317 177.554 176.117 0.200 0.000 1.135 29 I CA 0.825 62.100 61.300 -0.041 0.000 1.207 29 I CB 0.379 38.024 38.000 -0.591 0.000 1.548 29 I HN 1.663 nan 8.210 nan 0.000 0.543 30 G N 2.482 111.471 108.800 0.315 0.000 2.176 30 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.252 30 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.252 30 G C 0.157 175.229 174.900 0.287 0.000 1.024 30 G CA -0.061 45.270 45.100 0.385 0.000 0.755 30 G HN 0.709 nan 8.290 nan 0.000 0.507 31 H N -0.136 119.031 119.070 0.163 0.000 2.911 31 H HA 0.520 5.076 4.556 -0.001 0.000 0.273 31 H C 0.772 176.098 175.328 -0.004 0.000 1.157 31 H CA -0.786 55.298 56.048 0.061 0.000 1.402 31 H CB 0.240 30.058 29.762 0.092 0.000 1.463 31 H HN 0.407 nan 8.280 nan 0.000 0.475 32 L N 5.254 126.245 121.223 -0.387 0.000 2.540 32 L HA 0.013 4.353 4.340 -0.001 0.000 0.276 32 L C -0.120 176.553 176.870 -0.329 0.000 1.212 32 L CA 0.578 55.245 54.840 -0.289 0.000 0.893 32 L CB 0.254 42.160 42.059 -0.255 0.000 1.138 32 L HN 0.846 nan 8.230 nan 0.000 0.491 33 L N 2.897 124.050 121.223 -0.117 0.000 2.189 33 L HA 0.250 4.590 4.340 -0.001 0.000 0.199 33 L C 0.851 177.691 176.870 -0.049 0.000 1.074 33 L CA 0.846 55.664 54.840 -0.036 0.000 0.783 33 L CB -0.132 41.960 42.059 0.055 0.000 0.955 33 L HN 0.810 nan 8.230 nan 0.000 0.460 34 T N -1.698 112.839 114.554 -0.028 0.000 2.957 34 T HA 0.219 4.569 4.350 -0.001 0.000 0.336 34 T C -0.345 174.288 174.700 -0.113 0.000 1.462 34 T CA -0.664 61.404 62.100 -0.053 0.000 1.073 34 T CB 1.526 70.409 68.868 0.024 0.000 1.319 34 T HN 0.029 nan 8.240 nan 0.000 0.485 35 K N 1.326 121.573 120.400 -0.254 0.000 2.426 35 K HA 0.166 4.486 4.320 -0.001 0.000 0.193 35 K C 1.108 177.680 176.600 -0.046 0.000 1.028 35 K CA -0.010 56.009 56.287 -0.446 0.000 1.047 35 K CB 0.228 32.293 32.500 -0.724 0.000 0.821 35 K HN 0.546 nan 8.250 nan 0.000 0.513 36 S N 1.833 117.550 115.700 0.027 0.000 2.579 36 S HA 0.101 4.571 4.470 -0.001 0.000 0.275 36 S C -1.781 172.948 174.600 0.215 0.000 1.345 36 S CA -1.198 57.061 58.200 0.098 0.000 1.031 36 S CB 0.747 63.987 63.200 0.067 0.000 0.892 36 S HN -0.104 nan 8.310 nan 0.000 0.529 37 P HA 0.111 nan 4.420 nan 0.000 0.241 37 P C 0.151 177.641 177.300 0.318 0.000 1.191 37 P CA 0.277 63.514 63.100 0.228 0.000 0.771 37 P CB -0.071 31.705 31.700 0.127 0.000 0.929 38 S N 0.383 116.210 115.700 0.212 0.000 2.499 38 S HA 0.213 4.682 4.470 -0.001 0.000 0.279 38 S C 0.890 175.438 174.600 -0.086 0.000 1.219 38 S CA -0.702 57.553 58.200 0.092 0.000 1.062 38 S CB 0.371 63.590 63.200 0.032 0.000 0.978 38 S HN -0.106 nan 8.310 nan 0.000 0.489 39 L N 5.343 126.433 121.223 -0.222 0.000 2.465 39 L HA 0.159 4.499 4.340 -0.001 0.000 0.224 39 L C 1.451 178.139 176.870 -0.304 0.000 1.145 39 L CA 1.526 56.046 54.840 -0.532 0.000 0.834 39 L CB -0.529 41.308 42.059 -0.369 0.000 0.944 39 L HN 0.694 nan 8.230 nan 0.000 0.451 40 N N -0.391 118.213 118.700 -0.160 0.000 2.402 40 N HA 0.070 4.810 4.740 -0.001 0.000 0.174 40 N C 1.812 177.267 175.510 -0.091 0.000 1.027 40 N CA 0.985 53.972 53.050 -0.106 0.000 0.891 40 N CB -0.015 38.437 38.487 -0.059 0.000 1.016 40 N HN 0.436 nan 8.380 nan 0.000 0.439 41 A N 1.503 124.277 122.820 -0.077 0.000 1.940 41 A HA -0.014 4.306 4.320 -0.001 0.000 0.219 41 A C 2.361 179.906 177.584 -0.066 0.000 1.176 41 A CA 1.864 53.873 52.037 -0.047 0.000 0.631 41 A CB -0.598 18.395 19.000 -0.012 0.000 0.814 41 A HN 0.302 nan 8.150 nan 0.000 0.446 42 A N -0.272 122.462 122.820 -0.142 0.000 1.930 42 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 42 A C 2.072 179.590 177.584 -0.110 0.000 1.175 42 A CA 1.742 53.687 52.037 -0.152 0.000 0.627 42 A CB -0.346 18.425 19.000 -0.380 0.000 0.815 42 A HN 0.537 nan 8.150 nan 0.000 0.443 43 K N -0.451 119.875 120.400 -0.124 0.000 2.288 43 K HA -0.010 4.309 4.320 -0.001 0.000 0.201 43 K C 2.275 178.850 176.600 -0.041 0.000 1.048 43 K CA 0.990 57.233 56.287 -0.073 0.000 0.956 43 K CB -0.076 32.380 32.500 -0.073 0.000 0.746 43 K HN 0.413 nan 8.250 nan 0.000 0.461 44 S N 0.933 116.608 115.700 -0.041 0.000 2.357 44 S HA -0.116 4.353 4.470 -0.001 0.000 0.221 44 S C 1.782 176.375 174.600 -0.012 0.000 1.031 44 S CA 1.022 59.207 58.200 -0.024 0.000 0.982 44 S CB -0.008 63.177 63.200 -0.024 0.000 0.853 44 S HN 0.177 nan 8.310 nan 0.000 0.458 45 E N 1.025 121.219 120.200 -0.010 0.000 2.077 45 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 45 E C 2.092 178.708 176.600 0.027 0.000 0.989 45 E CA 0.885 57.291 56.400 0.010 0.000 0.800 45 E CB -0.675 29.032 29.700 0.012 0.000 0.746 45 E HN 0.445 nan 8.360 nan 0.000 0.452 46 L N 2.041 123.276 121.223 0.021 0.000 1.989 46 L HA -0.196 4.143 4.340 -0.001 0.000 0.211 46 L C 1.577 178.455 176.870 0.014 0.000 1.071 46 L CA 2.021 56.878 54.840 0.029 0.000 0.749 46 L CB -0.667 41.404 42.059 0.020 0.000 0.890 46 L HN -0.065 nan 8.230 nan 0.000 0.431 47 D N -0.389 120.013 120.400 0.004 0.000 2.123 47 D HA -0.238 4.402 4.640 -0.001 0.000 0.196 47 D C 2.143 178.444 176.300 0.002 0.000 0.992 47 D CA 1.469 55.469 54.000 0.001 0.000 0.833 47 D CB -0.123 40.675 40.800 -0.004 0.000 0.954 47 D HN 0.422 nan 8.370 nan 0.000 0.455 48 K N 0.646 121.049 120.400 0.005 0.000 2.032 48 K HA -0.111 4.209 4.320 -0.001 0.000 0.209 48 K C 2.007 178.613 176.600 0.010 0.000 1.048 48 K CA 1.421 57.712 56.287 0.007 0.000 0.927 48 K CB -0.075 32.431 32.500 0.009 0.000 0.712 48 K HN 0.037 nan 8.250 nan 0.000 0.441 49 A N 0.852 123.682 122.820 0.017 0.000 1.969 49 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 49 A C 1.914 179.488 177.584 -0.016 0.000 1.169 49 A CA 1.175 53.216 52.037 0.007 0.000 0.635 49 A CB -0.298 18.711 19.000 0.016 0.000 0.810 49 A HN 0.312 nan 8.150 nan 0.000 0.445 50 I N -1.636 118.928 120.570 -0.011 0.000 3.035 50 I HA 0.119 4.288 4.170 -0.001 0.000 0.271 50 I C 1.807 177.921 176.117 -0.005 0.000 1.190 50 I CA 1.298 62.591 61.300 -0.012 0.000 1.472 50 I CB -1.370 36.626 38.000 -0.007 0.000 1.116 50 I HN 0.508 nan 8.210 nan 0.000 0.443 51 G N 2.819 111.618 108.800 -0.002 0.000 2.137 51 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.237 51 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.237 51 G C 0.371 175.270 174.900 -0.001 0.000 1.002 51 G CA 0.511 45.611 45.100 -0.001 0.000 0.702 51 G HN 0.611 nan 8.290 nan 0.000 0.515 52 R N -2.056 118.444 120.500 -0.001 0.000 2.728 52 R HA 0.493 4.833 4.340 -0.001 0.000 0.274 52 R C -1.027 175.273 176.300 -0.001 0.000 1.030 52 R CA -0.895 55.205 56.100 -0.000 0.000 0.876 52 R CB 0.181 30.482 30.300 0.000 0.000 1.259 52 R HN 0.014 nan 8.270 nan 0.000 0.468 53 N N 0.578 119.278 118.700 -0.001 0.000 2.402 53 N HA 0.041 4.781 4.740 -0.001 0.000 0.259 53 N C 0.504 176.014 175.510 -0.001 0.000 1.167 53 N CA 0.373 53.422 53.050 -0.002 0.000 0.949 53 N CB 1.184 39.670 38.487 -0.003 0.000 1.212 53 N HN 0.664 nan 8.380 nan 0.000 0.493 54 T N -0.209 114.344 114.554 -0.001 0.000 3.037 54 T HA 0.060 4.410 4.350 -0.001 0.000 0.252 54 T C 0.794 175.495 174.700 0.002 0.000 1.073 54 T CA -0.158 61.944 62.100 0.003 0.000 1.091 54 T CB -0.100 68.771 68.868 0.006 0.000 0.935 54 T HN 0.517 nan 8.240 nan 0.000 0.488 55 N N 1.246 119.944 118.700 -0.003 0.000 2.740 55 N HA -0.152 4.587 4.740 -0.001 0.000 0.248 55 N C 0.945 176.454 175.510 -0.002 0.000 1.062 55 N CA 1.301 54.348 53.050 -0.005 0.000 0.704 55 N CB -1.624 36.861 38.487 -0.003 0.000 0.968 55 N HN 1.077 nan 8.380 nan 0.000 0.547 56 G N -2.513 106.286 108.800 -0.003 0.000 2.166 56 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.260 56 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.260 56 G C -0.021 174.896 174.900 0.029 0.000 0.986 56 G CA 0.545 45.648 45.100 0.006 0.000 0.683 56 G HN 0.893 nan 8.290 nan 0.000 0.527 57 V N 1.362 121.291 119.914 0.026 0.000 2.760 57 V HA 0.800 4.919 4.120 -0.001 0.000 0.309 57 V C 0.313 176.424 176.094 0.030 0.000 1.077 57 V CA -0.354 61.967 62.300 0.034 0.000 0.910 57 V CB 2.061 33.900 31.823 0.028 0.000 1.008 57 V HN 0.768 nan 8.190 nan 0.000 0.424 58 I N 0.810 121.402 120.570 0.036 0.000 3.174 58 I HA 0.857 5.026 4.170 -0.001 0.000 0.313 58 I C 0.129 176.263 176.117 0.028 0.000 1.155 58 I CA -0.640 60.678 61.300 0.030 0.000 0.977 58 I CB 2.532 40.552 38.000 0.033 0.000 1.248 58 I HN 0.656 nan 8.210 nan 0.000 0.453 59 T N -0.860 113.708 114.554 0.023 0.000 2.824 59 T HA 0.307 4.657 4.350 -0.001 0.000 0.277 59 T C 0.788 175.503 174.700 0.025 0.000 0.975 59 T CA -0.392 61.720 62.100 0.020 0.000 0.966 59 T CB 1.655 70.532 68.868 0.015 0.000 1.054 59 T HN 0.894 nan 8.240 nan 0.000 0.533 60 K N 0.082 120.494 120.400 0.022 0.000 2.057 60 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 60 K C 1.518 178.138 176.600 0.033 0.000 1.049 60 K CA 1.887 58.189 56.287 0.025 0.000 0.931 60 K CB -0.335 32.176 32.500 0.017 0.000 0.714 60 K HN 0.620 nan 8.250 nan 0.000 0.440 61 D N 0.791 121.207 120.400 0.026 0.000 2.092 61 D HA -0.181 4.459 4.640 -0.001 0.000 0.193 61 D C 1.737 178.057 176.300 0.033 0.000 0.994 61 D CA 1.366 55.381 54.000 0.026 0.000 0.828 61 D CB -0.314 40.495 40.800 0.015 0.000 0.963 61 D HN 0.356 nan 8.370 nan 0.000 0.450 62 E N 0.548 120.764 120.200 0.027 0.000 2.097 62 E HA -0.182 4.168 4.350 -0.001 0.000 0.196 62 E C 2.089 178.709 176.600 0.033 0.000 1.000 62 E CA 1.211 57.624 56.400 0.022 0.000 0.804 62 E CB -0.120 29.588 29.700 0.015 0.000 0.740 62 E HN 0.240 nan 8.360 nan 0.000 0.454 63 A N 1.059 123.908 122.820 0.049 0.000 1.930 63 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 63 A C 1.877 179.540 177.584 0.133 0.000 1.175 63 A CA 1.447 53.528 52.037 0.073 0.000 0.627 63 A CB -0.293 18.744 19.000 0.062 0.000 0.815 63 A HN 0.157 nan 8.150 nan 0.000 0.443 64 E N -0.775 119.504 120.200 0.132 0.000 2.216 64 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 64 E C 2.000 178.715 176.600 0.192 0.000 0.988 64 E CA 1.026 57.551 56.400 0.210 0.000 0.834 64 E CB -0.015 29.771 29.700 0.144 0.000 0.772 64 E HN 0.661 nan 8.360 nan 0.000 0.479 65 K N 1.027 121.492 120.400 0.108 0.000 2.057 65 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 65 K C 1.978 178.635 176.600 0.095 0.000 1.050 65 K CA 0.823 57.157 56.287 0.078 0.000 0.935 65 K CB 0.001 32.522 32.500 0.035 0.000 0.715 65 K HN 0.049 nan 8.250 nan 0.000 0.439 66 L N 0.302 121.568 121.223 0.073 0.000 2.079 66 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 66 L C 2.404 179.412 176.870 0.231 0.000 1.081 66 L CA 0.991 55.844 54.840 0.021 0.000 0.752 66 L CB -0.502 41.450 42.059 -0.177 0.000 0.896 66 L HN 0.242 nan 8.230 nan 0.000 0.433 67 F N 1.362 121.401 119.950 0.147 0.000 2.113 67 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 67 F C 2.406 178.399 175.800 0.323 0.000 1.103 67 F CA 1.425 59.589 58.000 0.274 0.000 1.248 67 F CB -0.540 38.611 39.000 0.250 0.000 0.999 67 F HN 0.090 nan 8.300 nan 0.000 0.475 68 N N 0.633 119.467 118.700 0.223 0.000 2.104 68 N HA -0.201 4.539 4.740 -0.001 0.000 0.190 68 N C 1.854 177.442 175.510 0.131 0.000 1.024 68 N CA 1.663 54.802 53.050 0.148 0.000 0.853 68 N CB -0.551 37.980 38.487 0.073 0.000 1.008 68 N HN 0.527 nan 8.380 nan 0.000 0.424 69 Q N 0.247 120.124 119.800 0.128 0.000 2.084 69 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 69 Q C 1.049 177.119 176.000 0.118 0.000 0.978 69 Q CA 1.127 56.990 55.803 0.100 0.000 0.844 69 Q CB 0.004 28.789 28.738 0.078 0.000 0.898 69 Q HN 0.358 nan 8.270 nan 0.000 0.426 70 D N -0.150 120.367 120.400 0.195 0.000 2.183 70 D HA -0.094 4.546 4.640 -0.001 0.000 0.203 70 D C 1.937 178.371 176.300 0.223 0.000 0.969 70 D CA 0.750 54.873 54.000 0.204 0.000 0.842 70 D CB 0.006 40.963 40.800 0.262 0.000 0.957 70 D HN 0.053 nan 8.370 nan 0.000 0.484 71 V N 1.058 121.073 119.914 0.168 0.000 2.379 71 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 71 V C 2.130 178.221 176.094 -0.004 0.000 1.044 71 V CA 1.626 63.924 62.300 -0.003 0.000 1.036 71 V CB -0.387 31.136 31.823 -0.500 0.000 0.664 71 V HN 0.063 nan 8.190 nan 0.000 0.453 72 D N 0.546 120.962 120.400 0.027 0.000 2.104 72 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 72 D C 2.130 178.436 176.300 0.011 0.000 0.994 72 D CA 1.724 55.741 54.000 0.027 0.000 0.830 72 D CB -0.169 40.660 40.800 0.049 0.000 0.959 72 D HN 0.361 nan 8.370 nan 0.000 0.452 73 A N 0.312 123.145 122.820 0.021 0.000 1.933 73 A HA 0.025 4.344 4.320 -0.001 0.000 0.218 73 A C 2.342 179.915 177.584 -0.018 0.000 1.175 73 A CA 2.237 54.273 52.037 -0.001 0.000 0.628 73 A CB -1.001 18.000 19.000 0.002 0.000 0.814 73 A HN 0.331 nan 8.150 nan 0.000 0.444 74 A N -0.455 122.366 122.820 0.002 0.000 1.858 74 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 74 A C 2.238 179.796 177.584 -0.043 0.000 1.190 74 A CA 1.831 53.866 52.037 -0.004 0.000 0.617 74 A CB -1.093 17.958 19.000 0.085 0.000 0.827 74 A HN 0.402 nan 8.150 nan 0.000 0.443 75 V N 0.133 120.016 119.914 -0.051 0.000 2.252 75 V HA -0.315 3.805 4.120 -0.001 0.000 0.249 75 V C 2.655 178.666 176.094 -0.138 0.000 1.056 75 V CA 2.427 64.657 62.300 -0.117 0.000 1.022 75 V CB -0.864 30.909 31.823 -0.083 0.000 0.641 75 V HN 0.524 nan 8.190 nan 0.000 0.445 76 R N -0.080 120.373 120.500 -0.079 0.000 2.120 76 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 76 R C 2.420 178.680 176.300 -0.067 0.000 1.123 76 R CA 1.286 57.346 56.100 -0.066 0.000 0.975 76 R CB -0.716 29.562 30.300 -0.036 0.000 0.866 76 R HN 0.629 nan 8.270 nan 0.000 0.446 77 G N 1.129 109.890 108.800 -0.064 0.000 2.404 77 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.215 77 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.215 77 G C 1.427 176.291 174.900 -0.060 0.000 1.174 77 G CA 0.447 45.513 45.100 -0.058 0.000 0.780 77 G HN 0.144 nan 8.290 nan 0.000 0.537 78 I N 0.567 121.087 120.570 -0.083 0.000 2.163 78 I HA -0.175 3.995 4.170 -0.001 0.000 0.243 78 I C 2.595 178.659 176.117 -0.089 0.000 1.085 78 I CA 0.914 62.175 61.300 -0.065 0.000 1.347 78 I CB -0.202 37.721 38.000 -0.128 0.000 1.044 78 I HN 0.103 nan 8.210 nan 0.000 0.408 79 L N -0.159 120.973 121.223 -0.151 0.000 2.362 79 L HA -0.134 4.206 4.340 -0.001 0.000 0.219 79 L C 2.478 179.319 176.870 -0.049 0.000 1.134 79 L CA 0.972 55.747 54.840 -0.109 0.000 0.807 79 L CB -0.493 41.497 42.059 -0.114 0.000 0.927 79 L HN 0.179 nan 8.230 nan 0.000 0.447 80 R N -0.678 119.797 120.500 -0.041 0.000 2.254 80 R HA 0.059 4.399 4.340 -0.001 0.000 0.195 80 R C 0.718 177.011 176.300 -0.011 0.000 0.957 80 R CA -0.095 55.991 56.100 -0.023 0.000 1.024 80 R CB 0.151 30.436 30.300 -0.025 0.000 0.952 80 R HN 0.225 nan 8.270 nan 0.000 0.484 81 N N 0.435 119.131 118.700 -0.006 0.000 2.455 81 N HA 0.082 4.821 4.740 -0.001 0.000 0.280 81 N C 0.268 175.791 175.510 0.022 0.000 1.055 81 N CA 0.123 53.177 53.050 0.007 0.000 0.961 81 N CB 1.837 40.331 38.487 0.012 0.000 1.121 81 N HN 0.021 nan 8.380 nan 0.000 0.476 82 A N 4.104 126.935 122.820 0.020 0.000 2.014 82 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 82 A C 1.860 179.466 177.584 0.037 0.000 1.163 82 A CA 1.252 53.303 52.037 0.024 0.000 0.652 82 A CB 0.004 19.014 19.000 0.017 0.000 0.808 82 A HN 0.713 nan 8.150 nan 0.000 0.449 83 K N -0.487 119.942 120.400 0.048 0.000 2.186 83 K HA 0.236 4.556 4.320 -0.001 0.000 0.202 83 K C 1.632 178.300 176.600 0.114 0.000 1.052 83 K CA 0.583 56.911 56.287 0.069 0.000 0.965 83 K CB -0.118 32.424 32.500 0.069 0.000 0.746 83 K HN 0.466 nan 8.250 nan 0.000 0.457 84 L N 0.243 121.548 121.223 0.137 0.000 2.102 84 L HA 0.005 4.344 4.340 -0.001 0.000 0.202 84 L C 2.349 179.308 176.870 0.147 0.000 1.076 84 L CA 0.794 55.790 54.840 0.260 0.000 0.761 84 L CB -0.376 41.865 42.059 0.304 0.000 0.921 84 L HN 0.098 nan 8.230 nan 0.000 0.444 85 K N 0.794 121.244 120.400 0.084 0.000 2.059 85 K HA -0.213 4.107 4.320 -0.001 0.000 0.212 85 K C -0.573 176.056 176.600 0.048 0.000 1.050 85 K CA 2.093 58.412 56.287 0.053 0.000 0.927 85 K CB -0.829 31.688 32.500 0.027 0.000 0.714 85 K HN 0.175 nan 8.250 nan 0.000 0.447 86 P HA -0.099 nan 4.420 nan 0.000 0.219 86 P C 1.374 178.650 177.300 -0.039 0.000 1.150 86 P CA 0.882 63.984 63.100 0.003 0.000 0.814 86 P CB 0.068 31.772 31.700 0.007 0.000 0.787 87 V N -1.161 118.704 119.914 -0.082 0.000 2.307 87 V HA -0.261 3.859 4.120 -0.001 0.000 0.245 87 V C 2.373 178.259 176.094 -0.347 0.000 1.045 87 V CA 1.684 63.854 62.300 -0.216 0.000 1.024 87 V CB -1.465 30.185 31.823 -0.287 0.000 0.651 87 V HN 0.014 nan 8.190 nan 0.000 0.449 88 Y N 1.565 121.537 120.300 -0.547 0.000 2.128 88 Y HA -0.280 4.269 4.550 -0.002 0.000 0.284 88 Y C 2.415 178.192 175.900 -0.205 0.000 1.154 88 Y CA 2.175 60.010 58.100 -0.442 0.000 1.149 88 Y CB -0.349 37.944 38.460 -0.279 0.000 0.976 88 Y HN 0.302 nan 8.280 nan 0.000 0.505 89 D N -0.672 119.734 120.400 0.009 0.000 2.182 89 D HA -0.188 4.451 4.640 -0.001 0.000 0.201 89 D C 2.383 178.631 176.300 -0.087 0.000 0.986 89 D CA 1.721 55.711 54.000 -0.017 0.000 0.847 89 D CB -0.516 40.300 40.800 0.025 0.000 0.942 89 D HN 0.488 nan 8.370 nan 0.000 0.467 90 S N -0.733 114.909 115.700 -0.097 0.000 2.489 90 S HA 0.016 4.486 4.470 -0.001 0.000 0.228 90 S C 0.999 175.559 174.600 -0.067 0.000 0.995 90 S CA -0.110 58.048 58.200 -0.069 0.000 0.934 90 S CB -0.113 63.056 63.200 -0.051 0.000 0.771 90 S HN 0.092 nan 8.310 nan 0.000 0.522 91 L N 2.662 123.795 121.223 -0.150 0.000 2.439 91 L HA 0.390 4.730 4.340 -0.001 0.000 0.259 91 L C 0.604 177.371 176.870 -0.171 0.000 1.129 91 L CA -0.930 53.830 54.840 -0.133 0.000 0.803 91 L CB 0.555 42.469 42.059 -0.241 0.000 1.161 91 L HN 0.389 nan 8.230 nan 0.000 0.462 92 D N 0.694 121.005 120.400 -0.148 0.000 2.411 92 D HA 0.116 4.755 4.640 -0.001 0.000 0.251 92 D C 0.693 176.871 176.300 -0.205 0.000 1.201 92 D CA -0.189 53.716 54.000 -0.157 0.000 0.996 92 D CB 1.458 42.172 40.800 -0.143 0.000 1.101 92 D HN 0.558 nan 8.370 nan 0.000 0.504 93 A N 0.516 123.242 122.820 -0.156 0.000 1.933 93 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 93 A C 2.322 179.809 177.584 -0.161 0.000 1.175 93 A CA 1.382 53.344 52.037 -0.125 0.000 0.628 93 A CB -0.799 18.179 19.000 -0.037 0.000 0.814 93 A HN 0.430 nan 8.150 nan 0.000 0.444 94 V N -0.093 119.648 119.914 -0.288 0.000 2.283 94 V HA -0.226 3.893 4.120 -0.001 0.000 0.243 94 V C 2.560 178.363 176.094 -0.484 0.000 1.039 94 V CA 2.030 63.985 62.300 -0.576 0.000 1.016 94 V CB -0.827 30.519 31.823 -0.796 0.000 0.650 94 V HN 0.519 nan 8.190 nan 0.000 0.449 95 R N 0.035 120.304 120.500 -0.385 0.000 2.105 95 R HA -0.162 4.178 4.340 -0.001 0.000 0.239 95 R C 2.491 178.693 176.300 -0.164 0.000 1.135 95 R CA 1.505 57.434 56.100 -0.285 0.000 0.967 95 R CB -0.395 29.707 30.300 -0.331 0.000 0.861 95 R HN 0.525 nan 8.270 nan 0.000 0.442 96 R N 0.351 120.722 120.500 -0.216 0.000 2.081 96 R HA -0.074 4.266 4.340 -0.001 0.000 0.235 96 R C 2.384 178.719 176.300 0.059 0.000 1.131 96 R CA 1.308 57.289 56.100 -0.198 0.000 0.960 96 R CB -0.434 29.576 30.300 -0.483 0.000 0.856 96 R HN 0.203 nan 8.270 nan 0.000 0.436 97 A N 1.656 124.485 122.820 0.016 0.000 1.908 97 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 97 A C 2.436 180.076 177.584 0.093 0.000 1.181 97 A CA 1.800 53.897 52.037 0.101 0.000 0.627 97 A CB -0.678 18.458 19.000 0.226 0.000 0.818 97 A HN 0.402 nan 8.150 nan 0.000 0.445 98 A N -1.674 121.166 122.820 0.033 0.000 1.933 98 A HA -0.043 4.277 4.320 -0.001 0.000 0.218 98 A C 2.025 179.698 177.584 0.149 0.000 1.175 98 A CA 1.535 53.623 52.037 0.086 0.000 0.628 98 A CB -0.665 18.365 19.000 0.049 0.000 0.814 98 A HN 0.579 nan 8.150 nan 0.000 0.444 99 F N 0.464 120.433 119.950 0.033 0.000 2.186 99 F HA -0.103 4.423 4.527 -0.001 0.000 0.299 99 F C 1.968 177.804 175.800 0.060 0.000 1.090 99 F CA 1.525 59.558 58.000 0.055 0.000 1.307 99 F CB -0.135 38.937 39.000 0.121 0.000 1.019 99 F HN 0.172 nan 8.300 nan 0.000 0.489 100 I N -0.091 120.630 120.570 0.253 0.000 2.226 100 I HA -0.337 3.832 4.170 -0.001 0.000 0.245 100 I C 2.440 178.594 176.117 0.061 0.000 1.100 100 I CA 1.355 62.737 61.300 0.137 0.000 1.374 100 I CB -0.705 37.369 38.000 0.123 0.000 1.057 100 I HN 0.203 nan 8.210 nan 0.000 0.413 101 N N 1.448 120.183 118.700 0.058 0.000 2.069 101 N HA -0.210 4.529 4.740 -0.001 0.000 0.191 101 N C 1.993 177.534 175.510 0.052 0.000 1.031 101 N CA 1.576 54.665 53.050 0.066 0.000 0.852 101 N CB -0.225 38.323 38.487 0.100 0.000 1.018 101 N HN 0.195 nan 8.380 nan 0.000 0.423 102 L N 1.128 122.308 121.223 -0.071 0.000 2.013 102 L HA -0.140 4.200 4.340 -0.001 0.000 0.212 102 L C 2.347 179.013 176.870 -0.340 0.000 1.073 102 L CA 1.365 56.022 54.840 -0.305 0.000 0.753 102 L CB -0.682 41.111 42.059 -0.444 0.000 0.890 102 L HN -0.013 nan 8.230 nan 0.000 0.432 103 V N -0.895 118.844 119.914 -0.291 0.000 2.358 103 V HA -0.300 3.820 4.120 -0.001 0.000 0.246 103 V C 2.286 178.340 176.094 -0.067 0.000 1.047 103 V CA 1.986 64.149 62.300 -0.228 0.000 1.035 103 V CB -0.944 30.755 31.823 -0.207 0.000 0.658 103 V HN 0.523 nan 8.190 nan 0.000 0.452 104 F N 0.678 120.565 119.950 -0.104 0.000 2.134 104 F HA -0.227 4.299 4.527 -0.001 0.000 0.299 104 F C 2.556 178.344 175.800 -0.020 0.000 1.097 104 F CA 2.313 60.293 58.000 -0.033 0.000 1.264 104 F CB -0.160 38.855 39.000 0.025 0.000 1.001 104 F HN 0.109 nan 8.300 nan 0.000 0.479 105 Q N 0.012 119.955 119.800 0.238 0.000 2.137 105 Q HA -0.130 4.210 4.340 -0.001 0.000 0.198 105 Q C 1.709 177.719 176.000 0.018 0.000 0.960 105 Q CA 1.703 57.615 55.803 0.181 0.000 0.847 105 Q CB 0.022 28.899 28.738 0.232 0.000 0.915 105 Q HN 0.652 nan 8.270 nan 0.000 0.448 106 M N -2.928 116.610 119.600 -0.104 0.000 2.414 106 M HA 0.419 4.899 4.480 -0.001 0.000 0.357 106 M C 0.161 176.353 176.300 -0.180 0.000 1.059 106 M CA 0.263 55.470 55.300 -0.156 0.000 0.959 106 M CB 1.533 34.006 32.600 -0.211 0.000 1.522 106 M HN 0.038 nan 8.290 nan 0.000 0.551 107 G N 1.978 110.672 108.800 -0.176 0.000 2.764 107 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.686 107 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.686 107 G C 0.001 174.788 174.900 -0.188 0.000 1.258 107 G CA 0.155 45.158 45.100 -0.162 0.000 0.846 107 G HN 0.656 nan 8.290 nan 0.000 0.596 108 E N 0.291 120.399 120.200 -0.154 0.000 2.114 108 E HA -0.213 4.136 4.350 -0.001 0.000 0.199 108 E C 2.511 179.037 176.600 -0.123 0.000 1.008 108 E CA 2.285 58.601 56.400 -0.139 0.000 0.810 108 E CB -0.099 29.546 29.700 -0.092 0.000 0.739 108 E HN 0.677 nan 8.360 nan 0.000 0.456 109 T N -0.555 113.940 114.554 -0.098 0.000 2.737 109 T HA -0.091 4.258 4.350 -0.001 0.000 0.265 109 T C 1.674 176.333 174.700 -0.069 0.000 1.038 109 T CA 1.146 63.206 62.100 -0.065 0.000 1.144 109 T CB -0.561 68.279 68.868 -0.046 0.000 0.866 109 T HN 0.399 nan 8.240 nan 0.000 0.434 110 G N 1.158 109.895 108.800 -0.105 0.000 2.433 110 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 110 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 110 G C 1.706 176.472 174.900 -0.222 0.000 1.186 110 G CA 0.867 45.904 45.100 -0.104 0.000 0.779 110 G HN 0.422 nan 8.290 nan 0.000 0.543 111 V N 1.678 121.341 119.914 -0.419 0.000 2.469 111 V HA -0.135 3.984 4.120 -0.001 0.000 0.251 111 V C 3.245 179.194 176.094 -0.242 0.000 1.064 111 V CA 1.851 63.786 62.300 -0.609 0.000 1.066 111 V CB -0.764 30.645 31.823 -0.691 0.000 0.667 111 V HN 0.470 nan 8.190 nan 0.000 0.461 112 A N 0.295 123.042 122.820 -0.122 0.000 2.172 112 A HA 0.049 4.369 4.320 -0.001 0.000 0.216 112 A C 2.211 179.834 177.584 0.065 0.000 1.154 112 A CA 1.379 53.415 52.037 -0.003 0.000 0.701 112 A CB -0.646 18.355 19.000 0.001 0.000 0.789 112 A HN 0.550 nan 8.150 nan 0.000 0.465 113 G N -1.914 106.948 108.800 0.102 0.000 2.777 113 G HA2 0.165 4.125 3.960 -0.001 0.000 0.211 113 G HA3 0.165 4.125 3.960 -0.001 0.000 0.211 113 G C 0.356 175.405 174.900 0.249 0.000 1.149 113 G CA -0.143 45.051 45.100 0.156 0.000 0.785 113 G HN 0.332 nan 8.290 nan 0.000 0.536 114 F N 2.811 122.749 119.950 -0.020 0.000 2.730 114 F HA 0.160 4.686 4.527 -0.002 0.000 0.333 114 F C 2.103 177.917 175.800 0.022 0.000 1.215 114 F CA -0.605 57.390 58.000 -0.007 0.000 1.388 114 F CB -1.261 37.715 39.000 -0.041 0.000 1.418 114 F HN -0.050 nan 8.300 nan 0.000 0.576 115 T N 0.011 114.651 114.554 0.144 0.000 2.594 115 T HA -0.318 4.032 4.350 -0.001 0.000 0.266 115 T C 2.043 176.790 174.700 0.078 0.000 1.070 115 T CA 2.153 64.309 62.100 0.094 0.000 1.166 115 T CB -0.104 68.798 68.868 0.055 0.000 0.862 115 T HN 0.380 nan 8.240 nan 0.000 0.436 116 N N 0.880 119.610 118.700 0.049 0.000 2.142 116 N HA -0.032 4.708 4.740 -0.001 0.000 0.186 116 N C 2.226 177.771 175.510 0.058 0.000 1.023 116 N CA 1.233 54.303 53.050 0.034 0.000 0.852 116 N CB -0.557 37.932 38.487 0.004 0.000 0.998 116 N HN 0.332 nan 8.380 nan 0.000 0.424 117 S N 1.693 117.447 115.700 0.090 0.000 2.368 117 S HA 0.010 4.480 4.470 -0.001 0.000 0.225 117 S C 2.221 176.920 174.600 0.166 0.000 1.030 117 S CA 0.625 58.908 58.200 0.139 0.000 0.999 117 S CB -0.328 63.002 63.200 0.216 0.000 0.844 117 S HN 0.234 nan 8.310 nan 0.000 0.459 118 L N 1.049 122.383 121.223 0.185 0.000 2.012 118 L HA -0.121 4.219 4.340 -0.001 0.000 0.210 118 L C 2.795 179.729 176.870 0.107 0.000 1.073 118 L CA 1.455 56.410 54.840 0.193 0.000 0.748 118 L CB -0.462 41.721 42.059 0.208 0.000 0.891 118 L HN 0.265 nan 8.230 nan 0.000 0.431 119 R N 0.178 120.721 120.500 0.071 0.000 2.092 119 R HA -0.135 4.205 4.340 -0.001 0.000 0.231 119 R C 2.269 178.567 176.300 -0.005 0.000 1.119 119 R CA 1.293 57.408 56.100 0.026 0.000 0.970 119 R CB -0.071 30.241 30.300 0.020 0.000 0.864 119 R HN 0.308 nan 8.270 nan 0.000 0.440 120 M N 0.199 119.804 119.600 0.008 0.000 2.200 120 M HA -0.092 4.388 4.480 -0.001 0.000 0.265 120 M C 2.119 178.380 176.300 -0.065 0.000 1.066 120 M CA 1.261 56.541 55.300 -0.033 0.000 1.127 120 M CB -0.050 32.547 32.600 -0.004 0.000 1.379 120 M HN 0.153 nan 8.290 nan 0.000 0.420 121 L N -0.209 121.036 121.223 0.036 0.000 2.046 121 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 121 L C 2.650 179.487 176.870 -0.056 0.000 1.077 121 L CA 1.450 56.339 54.840 0.081 0.000 0.747 121 L CB -0.669 41.530 42.059 0.233 0.000 0.896 121 L HN 0.397 nan 8.230 nan 0.000 0.432 122 Q N -0.110 119.664 119.800 -0.042 0.000 2.181 122 Q HA -0.244 4.096 4.340 -0.001 0.000 0.205 122 Q C 1.920 177.841 176.000 -0.132 0.000 0.980 122 Q CA 1.430 57.193 55.803 -0.067 0.000 0.862 122 Q CB 0.113 28.828 28.738 -0.038 0.000 0.905 122 Q HN 0.579 nan 8.270 nan 0.000 0.429 123 Q N -0.301 119.393 119.800 -0.176 0.000 2.403 123 Q HA 0.027 4.366 4.340 -0.001 0.000 0.203 123 Q C -0.387 175.388 176.000 -0.374 0.000 0.932 123 Q CA 0.149 55.825 55.803 -0.212 0.000 0.945 123 Q CB 0.463 29.104 28.738 -0.162 0.000 1.045 123 Q HN 0.177 nan 8.270 nan 0.000 0.511 124 K N 0.445 120.453 120.400 -0.653 0.000 3.129 124 K HA -0.189 4.130 4.320 -0.001 0.000 0.273 124 K C -0.631 175.135 176.600 -1.390 0.000 1.123 124 K CA 0.501 55.932 56.287 -1.426 0.000 0.800 124 K CB -1.333 30.676 32.500 -0.819 0.000 1.238 124 K HN 0.268 nan 8.250 nan 0.000 0.492 125 R N 0.443 120.453 120.500 -0.817 0.000 3.657 125 R HA 0.086 4.426 4.340 -0.001 0.000 0.220 125 R C 0.791 176.929 176.300 -0.271 0.000 1.548 125 R CA -0.295 55.530 56.100 -0.458 0.000 1.465 125 R CB -0.211 29.951 30.300 -0.231 0.000 1.330 125 R HN 0.277 nan 8.270 nan 0.000 0.707 126 W N 0.795 122.099 121.300 0.007 0.000 2.315 126 W HA -0.215 4.445 4.660 0.001 0.000 0.323 126 W C 1.283 177.814 176.519 0.020 0.000 1.233 126 W CA 0.636 57.989 57.345 0.014 0.000 1.267 126 W CB -0.166 29.298 29.460 0.006 0.000 1.160 126 W HN 0.359 nan 8.180 nan 0.000 0.474 127 D N 0.217 120.746 120.400 0.214 0.000 2.144 127 D HA -0.171 4.469 4.640 -0.001 0.000 0.199 127 D C 1.824 178.176 176.300 0.087 0.000 0.984 127 D CA 1.775 55.854 54.000 0.130 0.000 0.834 127 D CB -0.585 40.268 40.800 0.089 0.000 0.955 127 D HN 0.377 nan 8.370 nan 0.000 0.465 128 E N 0.670 120.904 120.200 0.055 0.000 2.106 128 E HA -0.045 4.304 4.350 -0.001 0.000 0.192 128 E C 2.082 178.713 176.600 0.051 0.000 0.984 128 E CA 0.952 57.370 56.400 0.030 0.000 0.806 128 E CB -0.123 29.575 29.700 -0.003 0.000 0.750 128 E HN 0.226 nan 8.360 nan 0.000 0.458 129 A N 1.807 124.680 122.820 0.088 0.000 1.930 129 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 129 A C 2.437 180.107 177.584 0.142 0.000 1.175 129 A CA 1.470 53.583 52.037 0.126 0.000 0.627 129 A CB -0.572 18.546 19.000 0.196 0.000 0.815 129 A HN 0.288 nan 8.150 nan 0.000 0.443 130 A N -0.504 122.404 122.820 0.146 0.000 1.877 130 A HA -0.007 4.313 4.320 -0.001 0.000 0.216 130 A C 2.224 179.839 177.584 0.052 0.000 1.186 130 A CA 1.753 53.864 52.037 0.124 0.000 0.620 130 A CB -0.960 18.111 19.000 0.118 0.000 0.822 130 A HN 0.365 nan 8.150 nan 0.000 0.443 131 V N 1.251 121.182 119.914 0.029 0.000 2.287 131 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 131 V C 2.535 178.607 176.094 -0.037 0.000 1.053 131 V CA 2.222 64.510 62.300 -0.020 0.000 1.027 131 V CB -0.902 30.914 31.823 -0.012 0.000 0.646 131 V HN 0.758 nan 8.190 nan 0.000 0.447 132 N N 0.104 118.802 118.700 -0.003 0.000 2.188 132 N HA -0.109 4.630 4.740 -0.001 0.000 0.184 132 N C 1.860 177.363 175.510 -0.012 0.000 1.018 132 N CA 1.298 54.339 53.050 -0.016 0.000 0.858 132 N CB -0.052 38.437 38.487 0.004 0.000 0.989 132 N HN 0.438 nan 8.380 nan 0.000 0.426 133 L N 0.772 122.038 121.223 0.071 0.000 2.191 133 L HA -0.070 4.269 4.340 -0.001 0.000 0.212 133 L C 2.425 179.379 176.870 0.139 0.000 1.103 133 L CA 0.964 55.918 54.840 0.190 0.000 0.769 133 L CB -0.313 41.983 42.059 0.394 0.000 0.908 133 L HN 0.160 nan 8.230 nan 0.000 0.438 134 A N -0.477 122.278 122.820 -0.108 0.000 2.168 134 A HA -0.088 4.232 4.320 -0.001 0.000 0.215 134 A C 1.348 178.712 177.584 -0.366 0.000 1.152 134 A CA 0.688 52.403 52.037 -0.538 0.000 0.716 134 A CB -0.235 18.223 19.000 -0.903 0.000 0.794 134 A HN 0.253 nan 8.150 nan 0.000 0.465 135 K N 1.681 121.987 120.400 -0.156 0.000 2.758 135 K HA 0.230 4.550 4.320 -0.001 0.000 0.250 135 K C -0.570 176.001 176.600 -0.049 0.000 1.268 135 K CA 0.130 56.366 56.287 -0.086 0.000 1.228 135 K CB -0.011 32.438 32.500 -0.085 0.000 1.715 135 K HN 0.501 nan 8.250 nan 0.000 0.334 136 S N -1.310 114.416 115.700 0.043 0.000 2.579 136 S HA 0.309 4.779 4.470 -0.001 0.000 0.272 136 S C 0.584 175.306 174.600 0.204 0.000 1.141 136 S CA -1.157 57.097 58.200 0.090 0.000 0.843 136 S CB 2.101 65.388 63.200 0.145 0.000 1.122 136 S HN 0.440 nan 8.310 nan 0.000 0.468 137 R N -0.152 120.466 120.500 0.197 0.000 2.096 137 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 137 R C 1.850 178.310 176.300 0.266 0.000 1.127 137 R CA 1.857 58.072 56.100 0.192 0.000 0.968 137 R CB -0.486 29.914 30.300 0.166 0.000 0.861 137 R HN 0.808 nan 8.270 nan 0.000 0.440 138 W N 0.799 122.210 121.300 0.186 0.000 2.301 138 W HA -0.344 4.317 4.660 0.001 0.000 0.325 138 W C 1.923 178.569 176.519 0.212 0.000 1.250 138 W CA 2.176 59.648 57.345 0.212 0.000 1.261 138 W CB -1.038 28.612 29.460 0.316 0.000 1.157 138 W HN 0.218 nan 8.180 nan 0.000 0.473 139 Y N 1.536 121.816 120.300 -0.034 0.000 2.181 139 Y HA -0.222 4.327 4.550 -0.000 0.000 0.288 139 Y C 2.206 177.986 175.900 -0.200 0.000 1.146 139 Y CA 2.740 60.627 58.100 -0.355 0.000 1.164 139 Y CB -1.040 37.325 38.460 -0.157 0.000 0.982 139 Y HN 0.059 nan 8.280 nan 0.000 0.515 140 N N -0.489 118.270 118.700 0.098 0.000 2.244 140 N HA -0.182 4.558 4.740 -0.001 0.000 0.183 140 N C 1.675 177.135 175.510 -0.085 0.000 1.016 140 N CA 1.384 54.432 53.050 -0.004 0.000 0.866 140 N CB -0.065 38.476 38.487 0.090 0.000 0.980 140 N HN 0.401 nan 8.380 nan 0.000 0.430 141 Q N -0.444 119.330 119.800 -0.044 0.000 2.137 141 Q HA 0.012 4.352 4.340 -0.001 0.000 0.198 141 Q C 0.622 176.556 176.000 -0.109 0.000 0.960 141 Q CA 1.158 56.932 55.803 -0.047 0.000 0.847 141 Q CB -0.110 28.641 28.738 0.022 0.000 0.915 141 Q HN 0.440 nan 8.270 nan 0.000 0.448 142 T N -1.991 112.447 114.554 -0.193 0.000 3.504 142 T HA 0.312 4.662 4.350 -0.001 0.000 0.286 142 T C -2.390 172.073 174.700 -0.394 0.000 1.530 142 T CA -1.659 60.307 62.100 -0.223 0.000 1.652 142 T CB 1.281 70.072 68.868 -0.127 0.000 0.895 142 T HN -0.133 nan 8.240 nan 0.000 0.674 143 P HA -0.090 nan 4.420 nan 0.000 0.215 143 P C 1.302 178.319 177.300 -0.471 0.000 1.153 143 P CA 1.134 63.821 63.100 -0.689 0.000 0.853 143 P CB 0.181 31.495 31.700 -0.643 0.000 0.788 144 N N -0.388 118.140 118.700 -0.288 0.000 2.171 144 N HA -0.103 4.637 4.740 -0.001 0.000 0.184 144 N C 1.986 177.398 175.510 -0.164 0.000 1.021 144 N CA 0.789 53.721 53.050 -0.197 0.000 0.854 144 N CB -0.606 37.797 38.487 -0.141 0.000 0.994 144 N HN 0.203 nan 8.380 nan 0.000 0.426 145 R N 1.245 121.660 120.500 -0.141 0.000 2.070 145 R HA -0.017 4.322 4.340 -0.001 0.000 0.233 145 R C 2.110 178.375 176.300 -0.060 0.000 1.137 145 R CA 1.437 57.508 56.100 -0.048 0.000 0.945 145 R CB -0.294 30.024 30.300 0.030 0.000 0.845 145 R HN 0.115 nan 8.270 nan 0.000 0.430 146 A N 1.524 124.163 122.820 -0.302 0.000 1.884 146 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 146 A C 2.099 179.604 177.584 -0.132 0.000 1.197 146 A CA 2.066 53.766 52.037 -0.562 0.000 0.637 146 A CB -0.537 17.777 19.000 -1.143 0.000 0.827 146 A HN 0.431 nan 8.150 nan 0.000 0.450 147 K N -0.844 119.505 120.400 -0.086 0.000 2.103 147 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 147 K C 2.337 178.962 176.600 0.042 0.000 1.048 147 K CA 1.517 57.830 56.287 0.044 0.000 0.930 147 K CB -0.182 32.317 32.500 -0.002 0.000 0.716 147 K HN 0.445 nan 8.250 nan 0.000 0.444 148 R N 0.244 120.737 120.500 -0.012 0.000 2.066 148 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 148 R C 2.301 178.721 176.300 0.200 0.000 1.131 148 R CA 1.279 57.360 56.100 -0.033 0.000 0.955 148 R CB -0.455 29.652 30.300 -0.322 0.000 0.851 148 R HN 0.015 nan 8.270 nan 0.000 0.432 149 V N 1.530 121.623 119.914 0.299 0.000 2.358 149 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 149 V C 2.270 178.554 176.094 0.316 0.000 1.047 149 V CA 1.684 64.217 62.300 0.389 0.000 1.035 149 V CB -0.388 31.744 31.823 0.515 0.000 0.658 149 V HN 0.252 nan 8.190 nan 0.000 0.452 150 I N -0.049 120.710 120.570 0.316 0.000 2.226 150 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 150 I C 2.532 178.744 176.117 0.159 0.000 1.100 150 I CA 1.825 63.281 61.300 0.260 0.000 1.374 150 I CB -0.702 37.447 38.000 0.248 0.000 1.057 150 I HN 0.287 nan 8.210 nan 0.000 0.413 151 T N 0.098 114.730 114.554 0.129 0.000 2.746 151 T HA -0.161 4.189 4.350 -0.001 0.000 0.267 151 T C 1.912 176.637 174.700 0.041 0.000 1.039 151 T CA 2.054 64.200 62.100 0.077 0.000 1.142 151 T CB -0.355 68.549 68.868 0.060 0.000 0.866 151 T HN 0.412 nan 8.240 nan 0.000 0.444 152 T N 2.500 117.100 114.554 0.077 0.000 2.746 152 T HA 0.021 4.371 4.350 -0.001 0.000 0.267 152 T C 1.985 176.601 174.700 -0.140 0.000 1.039 152 T CA 0.858 62.941 62.100 -0.027 0.000 1.142 152 T CB -0.454 68.440 68.868 0.043 0.000 0.866 152 T HN 0.252 nan 8.240 nan 0.000 0.444 153 L N 0.183 121.381 121.223 -0.041 0.000 2.017 153 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 153 L C 3.008 179.789 176.870 -0.148 0.000 1.073 153 L CA 1.358 56.166 54.840 -0.053 0.000 0.745 153 L CB -0.432 41.708 42.059 0.134 0.000 0.894 153 L HN 0.154 nan 8.230 nan 0.000 0.432 154 R N -0.315 120.162 120.500 -0.039 0.000 2.062 154 R HA -0.168 4.171 4.340 -0.001 0.000 0.231 154 R C 2.440 178.626 176.300 -0.189 0.000 1.136 154 R CA 2.244 58.340 56.100 -0.005 0.000 0.948 154 R CB -0.251 30.089 30.300 0.066 0.000 0.845 154 R HN 0.494 nan 8.270 nan 0.000 0.430 155 T N -3.902 110.537 114.554 -0.191 0.000 2.976 155 T HA 0.117 4.467 4.350 -0.001 0.000 0.257 155 T C 1.378 175.882 174.700 -0.327 0.000 1.051 155 T CA 0.919 62.897 62.100 -0.204 0.000 1.141 155 T CB 0.194 69.002 68.868 -0.101 0.000 0.881 155 T HN 0.451 nan 8.240 nan 0.000 0.461 156 G N 1.506 110.068 108.800 -0.397 0.000 2.136 156 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.242 156 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.242 156 G C 0.249 174.925 174.900 -0.372 0.000 0.989 156 G CA 0.813 45.646 45.100 -0.445 0.000 0.682 156 G HN 1.284 nan 8.290 nan 0.000 0.522 157 T N -4.516 109.851 114.554 -0.311 0.000 2.831 157 T HA 0.609 4.959 4.350 -0.001 0.000 0.287 157 T C 0.171 174.742 174.700 -0.215 0.000 1.070 157 T CA -0.502 61.451 62.100 -0.245 0.000 1.010 157 T CB 1.348 70.174 68.868 -0.070 0.000 1.264 157 T HN 0.363 nan 8.240 nan 0.000 0.532 158 W N 0.352 121.674 121.300 0.038 0.000 3.194 158 W HA 0.298 4.958 4.660 0.000 0.000 0.408 158 W C 0.806 177.405 176.519 0.134 0.000 1.072 158 W CA -0.584 56.820 57.345 0.097 0.000 1.953 158 W CB 0.100 29.599 29.460 0.064 0.000 1.091 158 W HN 0.726 nan 8.180 nan 0.000 0.699 159 D N 1.107 121.665 120.400 0.263 0.000 2.106 159 D HA -0.233 4.407 4.640 -0.001 0.000 0.191 159 D C 2.304 178.695 176.300 0.152 0.000 0.997 159 D CA 2.037 56.142 54.000 0.176 0.000 0.834 159 D CB -0.656 40.200 40.800 0.094 0.000 0.956 159 D HN 0.144 nan 8.370 nan 0.000 0.448 160 A N -0.403 122.495 122.820 0.130 0.000 2.076 160 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 160 A C 1.411 178.918 177.584 -0.129 0.000 1.160 160 A CA 1.114 53.136 52.037 -0.025 0.000 0.653 160 A CB -0.796 18.146 19.000 -0.097 0.000 0.801 160 A HN 0.324 nan 8.150 nan 0.000 0.455 161 Y N -0.398 119.986 120.300 0.141 0.000 2.493 161 Y HA 0.285 4.834 4.550 -0.001 0.000 0.275 161 Y C 0.654 176.594 175.900 0.067 0.000 1.183 161 Y CA 0.208 58.376 58.100 0.113 0.000 1.258 161 Y CB 0.180 38.730 38.460 0.149 0.000 1.108 161 Y HN 0.219 nan 8.280 nan 0.000 0.521 162 K N 0.000 120.493 120.400 0.155 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.332 56.287 0.075 0.000 0.838 162 K CB 0.000 32.556 32.500 0.093 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543