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 1p2t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEXXXXMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 T N 1.752 116.224 114.554 -0.136 0.000 2.853 2 T HA 0.237 4.590 4.350 0.004 0.000 0.298 2 T C -0.562 173.925 174.700 -0.355 0.000 0.978 2 T CA 0.183 62.122 62.100 -0.268 0.000 1.152 2 T CB 0.015 68.684 68.868 -0.332 0.000 0.914 2 T HN 0.501 nan 8.240 nan 0.000 0.539 3 E N 1.890 121.865 120.200 -0.375 0.000 2.183 3 E HA 0.340 4.692 4.350 0.004 0.000 0.271 3 E C -1.257 175.100 176.600 -0.406 0.000 0.919 3 E CA -0.702 55.528 56.400 -0.284 0.000 0.781 3 E CB 1.382 31.001 29.700 -0.135 0.000 1.140 3 E HN 0.540 nan 8.360 nan 0.000 0.402 4 Y N 1.503 121.795 120.300 -0.014 0.000 2.345 4 Y HA 0.245 4.797 4.550 0.003 0.000 0.331 4 Y C -0.149 175.736 175.900 -0.025 0.000 0.959 4 Y CA -0.852 57.237 58.100 -0.017 0.000 1.204 4 Y CB 1.247 39.703 38.460 -0.006 0.000 1.135 4 Y HN 0.166 nan 8.280 nan 0.000 0.477 5 K N 5.556 126.003 120.400 0.080 0.000 2.250 5 K HA 0.429 4.751 4.320 0.004 0.000 0.285 5 K C -0.958 175.607 176.600 -0.057 0.000 1.097 5 K CA -0.101 56.189 56.287 0.005 0.000 0.913 5 K CB 0.455 32.940 32.500 -0.026 0.000 1.179 5 K HN 0.554 nan 8.250 nan 0.000 0.462 6 L N 2.799 124.002 121.223 -0.033 0.000 2.325 6 L HA 0.555 4.897 4.340 0.004 0.000 0.278 6 L C -0.306 176.487 176.870 -0.128 0.000 1.023 6 L CA -1.337 53.450 54.840 -0.088 0.000 0.811 6 L CB 1.573 43.669 42.059 0.062 0.000 1.249 6 L HN 0.178 nan 8.230 nan 0.000 0.431 7 V N 2.976 122.736 119.914 -0.257 0.000 2.531 7 V HA 0.360 4.483 4.120 0.004 0.000 0.301 7 V C -0.122 175.946 176.094 -0.045 0.000 1.034 7 V CA -0.686 61.511 62.300 -0.171 0.000 0.865 7 V CB 2.272 33.973 31.823 -0.203 0.000 0.995 7 V HN 0.443 nan 8.190 nan 0.000 0.424 8 V N 5.899 125.798 119.914 -0.026 0.000 2.364 8 V HA 0.596 4.718 4.120 0.004 0.000 0.272 8 V C 0.067 176.142 176.094 -0.031 0.000 1.036 8 V CA -0.386 61.904 62.300 -0.017 0.000 0.880 8 V CB 1.323 33.149 31.823 0.006 0.000 0.991 8 V HN 0.759 nan 8.190 nan 0.000 0.460 9 V N 2.075 121.973 119.914 -0.026 0.000 3.074 9 V HA 1.165 5.288 4.120 0.004 0.000 0.314 9 V C 0.071 175.952 176.094 -0.354 0.000 1.117 9 V CA -0.067 62.165 62.300 -0.113 0.000 1.014 9 V CB 1.655 33.498 31.823 0.033 0.000 1.057 9 V HN 1.392 nan 8.190 nan 0.000 0.438 10 G N 0.185 108.581 108.800 -0.674 0.000 2.353 10 G HA2 0.624 4.586 3.960 0.004 0.000 0.308 10 G HA3 0.624 4.586 3.960 0.004 0.000 0.308 10 G C -0.411 174.321 174.900 -0.280 0.000 1.418 10 G CA -0.127 44.555 45.100 -0.696 0.000 0.966 10 G HN 1.977 nan 8.290 nan 0.000 0.638 11 A N -0.555 122.247 122.820 -0.031 0.000 2.492 11 A HA 0.638 4.960 4.320 0.004 0.000 0.236 11 A C 1.369 179.008 177.584 0.092 0.000 1.078 11 A CA 0.986 53.113 52.037 0.150 0.000 0.773 11 A CB -0.043 19.067 19.000 0.185 0.000 1.023 11 A HN 2.364 nan 8.150 nan 0.000 0.504 12 G N -0.821 108.041 108.800 0.104 0.000 2.380 12 G HA2 0.515 4.477 3.960 0.004 0.000 0.242 12 G HA3 0.515 4.477 3.960 0.004 0.000 0.242 12 G C 1.198 176.128 174.900 0.050 0.000 1.298 12 G CA 0.476 45.613 45.100 0.062 0.000 0.878 12 G HN 2.349 nan 8.290 nan 0.000 0.542 13 G N -0.038 108.771 108.800 0.014 0.000 2.148 13 G HA2 -0.216 3.746 3.960 0.004 0.000 0.254 13 G HA3 -0.216 3.746 3.960 0.004 0.000 0.254 13 G C 1.162 176.084 174.900 0.037 0.000 0.981 13 G CA 0.929 46.040 45.100 0.018 0.000 0.670 13 G HN 1.948 nan 8.290 nan 0.000 0.528 14 V N -2.727 117.207 119.914 0.034 0.000 3.129 14 V HA 0.550 4.672 4.120 0.004 0.000 0.259 14 V C 1.880 177.979 176.094 0.008 0.000 1.116 14 V CA 1.502 63.822 62.300 0.034 0.000 1.127 14 V CB -0.087 31.761 31.823 0.041 0.000 0.742 14 V HN 2.246 nan 8.190 nan 0.000 0.474 15 G N 0.357 109.160 108.800 0.005 0.000 2.151 15 G HA2 -0.194 3.769 3.960 0.004 0.000 0.156 15 G HA3 -0.194 3.769 3.960 0.004 0.000 0.156 15 G C 0.490 175.386 174.900 -0.006 0.000 1.017 15 G CA 0.270 45.376 45.100 0.010 0.000 0.686 15 G HN 0.472 nan 8.290 nan 0.000 0.503 16 K N 0.352 120.742 120.400 -0.016 0.000 2.026 16 K HA -0.030 4.293 4.320 0.004 0.000 0.208 16 K C 2.590 179.192 176.600 0.004 0.000 1.048 16 K CA 1.697 57.976 56.287 -0.014 0.000 0.929 16 K CB -0.229 32.258 32.500 -0.022 0.000 0.713 16 K HN 0.289 nan 8.250 nan 0.000 0.439 17 S N 0.852 116.547 115.700 -0.008 0.000 2.368 17 S HA -0.109 4.363 4.470 0.004 0.000 0.224 17 S C 2.141 176.705 174.600 -0.060 0.000 1.029 17 S CA 1.131 59.319 58.200 -0.021 0.000 0.988 17 S CB -0.202 62.986 63.200 -0.020 0.000 0.838 17 S HN 0.431 nan 8.310 nan 0.000 0.462 18 A N 1.350 124.147 122.820 -0.037 0.000 1.933 18 A HA -0.020 4.302 4.320 0.004 0.000 0.218 18 A C 2.100 179.683 177.584 -0.003 0.000 1.175 18 A CA 1.128 53.154 52.037 -0.019 0.000 0.628 18 A CB -0.678 18.379 19.000 0.095 0.000 0.814 18 A HN 0.449 nan 8.150 nan 0.000 0.444 19 L N -0.905 120.332 121.223 0.023 0.000 2.027 19 L HA -0.155 4.188 4.340 0.004 0.000 0.206 19 L C 2.847 179.760 176.870 0.072 0.000 1.074 19 L CA 1.807 56.689 54.840 0.071 0.000 0.745 19 L CB -0.847 41.267 42.059 0.092 0.000 0.898 19 L HN 0.353 nan 8.230 nan 0.000 0.433 20 T N 0.143 114.711 114.554 0.023 0.000 2.708 20 T HA -0.160 4.192 4.350 0.004 0.000 0.266 20 T C 1.902 176.359 174.700 -0.405 0.000 1.037 20 T CA 1.409 63.404 62.100 -0.175 0.000 1.146 20 T CB -0.234 68.524 68.868 -0.183 0.000 0.865 20 T HN 0.181 nan 8.240 nan 0.000 0.435 21 I N 0.864 121.205 120.570 -0.382 0.000 2.286 21 I HA -0.185 3.988 4.170 0.004 0.000 0.248 21 I C 2.964 178.877 176.117 -0.339 0.000 1.115 21 I CA 1.046 62.093 61.300 -0.422 0.000 1.392 21 I CB -0.356 37.410 38.000 -0.390 0.000 1.065 21 I HN 0.185 nan 8.210 nan 0.000 0.418 22 Q N 0.294 119.949 119.800 -0.242 0.000 2.061 22 Q HA -0.229 4.113 4.340 0.004 0.000 0.204 22 Q C 2.337 178.236 176.000 -0.168 0.000 0.984 22 Q CA 1.685 57.392 55.803 -0.160 0.000 0.846 22 Q CB -0.504 28.191 28.738 -0.072 0.000 0.902 22 Q HN 0.419 nan 8.270 nan 0.000 0.421 23 L N 0.394 121.478 121.223 -0.233 0.000 2.046 23 L HA -0.176 4.166 4.340 0.004 0.000 0.208 23 L C 2.027 178.740 176.870 -0.262 0.000 1.077 23 L CA 1.405 56.061 54.840 -0.307 0.000 0.747 23 L CB -0.351 41.330 42.059 -0.630 0.000 0.896 23 L HN 0.130 nan 8.230 nan 0.000 0.432 24 I N -1.038 119.355 120.570 -0.294 0.000 2.296 24 I HA -0.135 4.037 4.170 0.004 0.000 0.242 24 I C 2.124 178.179 176.117 -0.104 0.000 1.087 24 I CA 1.250 62.424 61.300 -0.209 0.000 1.393 24 I CB -1.237 36.591 38.000 -0.287 0.000 1.093 24 I HN 0.394 nan 8.210 nan 0.000 0.421 25 Q N 0.244 119.988 119.800 -0.094 0.000 2.282 25 Q HA 0.113 4.455 4.340 0.004 0.000 0.206 25 Q C -0.059 176.007 176.000 0.109 0.000 0.878 25 Q CA -0.197 55.636 55.803 0.051 0.000 0.944 25 Q CB 0.361 29.205 28.738 0.176 0.000 1.100 25 Q HN 0.366 nan 8.270 nan 0.000 0.509 26 N N 1.806 120.507 118.700 0.001 0.000 2.696 26 N HA -0.200 4.542 4.740 0.004 0.000 0.256 26 N C -1.650 173.937 175.510 0.128 0.000 1.031 26 N CA 1.358 54.423 53.050 0.024 0.000 0.730 26 N CB -1.218 37.284 38.487 0.025 0.000 0.894 26 N HN 0.642 nan 8.380 nan 0.000 0.544 27 H N -2.064 117.010 119.070 0.006 0.000 3.094 27 H HA 0.443 5.001 4.556 0.004 0.000 0.335 27 H C -1.522 173.864 175.328 0.097 0.000 1.254 27 H CA -0.957 55.117 56.048 0.044 0.000 1.240 27 H CB -0.087 29.686 29.762 0.018 0.000 1.936 27 H HN -0.022 nan 8.280 nan 0.000 0.536 28 F N 3.912 123.854 119.950 -0.013 0.000 2.421 28 F HA 0.473 5.002 4.527 0.004 0.000 0.358 28 F C -0.865 174.939 175.800 0.008 0.000 1.115 28 F CA -0.769 57.197 58.000 -0.058 0.000 1.160 28 F CB 0.596 39.586 39.000 -0.016 0.000 1.123 28 F HN 0.501 nan 8.300 nan 0.000 0.508 29 V N 6.280 125.861 119.914 -0.555 0.000 2.427 29 V HA 0.111 4.234 4.120 0.004 0.000 0.268 29 V C -0.192 175.384 176.094 -0.863 0.000 1.046 29 V CA -0.299 61.710 62.300 -0.485 0.000 0.970 29 V CB 0.866 32.526 31.823 -0.272 0.000 1.001 29 V HN 0.619 nan 8.190 nan 0.000 0.476 30 D N 5.353 125.366 120.400 -0.645 0.000 2.551 30 D HA 0.337 4.980 4.640 0.004 0.000 0.294 30 D C -0.088 176.104 176.300 -0.181 0.000 1.201 30 D CA -0.249 53.450 54.000 -0.503 0.000 0.941 30 D CB 0.405 40.999 40.800 -0.343 0.000 0.995 30 D HN 0.854 nan 8.370 nan 0.000 0.502 31 E N 0.211 120.333 120.200 -0.130 0.000 2.390 31 E HA 0.144 4.496 4.350 0.004 0.000 0.280 31 E C -1.299 175.323 176.600 0.037 0.000 0.992 31 E CA -1.116 55.276 56.400 -0.013 0.000 0.790 31 E CB 0.623 30.318 29.700 -0.008 0.000 1.248 31 E HN 0.054 nan 8.360 nan 0.000 0.447 32 Y N 1.980 122.263 120.300 -0.028 0.000 2.531 32 Y HA 0.259 4.811 4.550 0.004 0.000 0.347 32 Y C -0.738 175.158 175.900 -0.007 0.000 1.024 32 Y CA 0.527 58.620 58.100 -0.011 0.000 1.306 32 Y CB 0.688 39.147 38.460 -0.000 0.000 1.149 32 Y HN 0.632 nan 8.280 nan 0.000 0.527 33 D N 7.705 127.967 120.400 -0.230 0.000 2.823 33 D HA 0.283 4.925 4.640 0.004 0.000 0.255 33 D C -2.819 173.358 176.300 -0.206 0.000 1.257 33 D CA -1.408 52.508 54.000 -0.140 0.000 0.803 33 D CB 0.512 41.283 40.800 -0.048 0.000 1.384 33 D HN 0.295 nan 8.370 nan 0.000 0.541 34 P HA 0.106 nan 4.420 nan 0.000 0.262 34 P C -0.319 176.928 177.300 -0.087 0.000 1.182 34 P CA 0.212 63.182 63.100 -0.217 0.000 0.761 34 P CB 0.697 32.279 31.700 -0.196 0.000 0.795 35 T N 2.839 117.359 114.554 -0.056 0.000 2.909 35 T HA 0.320 4.672 4.350 0.004 0.000 0.286 35 T C 1.432 176.134 174.700 0.003 0.000 1.002 35 T CA -0.311 61.779 62.100 -0.017 0.000 1.074 35 T CB 0.923 69.789 68.868 -0.004 0.000 0.984 35 T HN 0.247 nan 8.240 nan 0.000 0.495 36 I N 0.526 121.101 120.570 0.009 0.000 2.900 36 I HA 0.298 4.471 4.170 0.004 0.000 0.251 36 I C 0.785 176.917 176.117 0.026 0.000 1.102 36 I CA 0.278 61.593 61.300 0.025 0.000 1.457 36 I CB 0.502 38.515 38.000 0.022 0.000 1.285 36 I HN 0.573 nan 8.210 nan 0.000 0.459 37 E N 1.069 121.272 120.200 0.005 0.000 2.883 37 E HA 0.136 4.488 4.350 0.004 0.000 0.355 37 E C -1.989 174.585 176.600 -0.043 0.000 0.939 37 E CA -0.321 56.072 56.400 -0.012 0.000 0.783 37 E CB 1.210 30.917 29.700 0.011 0.000 1.361 37 E HN 0.044 nan 8.360 nan 0.000 0.413 38 D N 1.769 122.133 120.400 -0.060 0.000 2.575 38 D HA 0.431 5.074 4.640 0.004 0.000 0.236 38 D C -0.878 175.306 176.300 -0.193 0.000 1.075 38 D CA -0.397 53.511 54.000 -0.153 0.000 0.860 38 D CB 2.105 42.812 40.800 -0.154 0.000 1.475 38 D HN 0.361 nan 8.370 nan 0.000 0.474 39 S N 0.391 115.883 115.700 -0.347 0.000 2.521 39 S HA 0.696 5.169 4.470 0.004 0.000 0.295 39 S C -1.339 172.988 174.600 -0.455 0.000 1.098 39 S CA -0.755 57.297 58.200 -0.247 0.000 0.999 39 S CB 1.127 64.250 63.200 -0.128 0.000 1.034 39 S HN 0.346 nan 8.310 nan 0.000 0.483 40 Y N 0.590 120.872 120.300 -0.030 0.000 2.361 40 Y HA 0.585 5.137 4.550 0.004 0.000 0.337 40 Y C 0.377 176.257 175.900 -0.033 0.000 0.965 40 Y CA -0.878 57.201 58.100 -0.035 0.000 1.091 40 Y CB 2.000 40.428 38.460 -0.052 0.000 1.182 40 Y HN 0.577 nan 8.280 nan 0.000 0.450 41 R N 2.431 122.988 120.500 0.096 0.000 2.437 41 R HA 0.609 4.951 4.340 0.004 0.000 0.310 41 R C -1.127 175.203 176.300 0.049 0.000 0.955 41 R CA -1.103 55.029 56.100 0.052 0.000 0.851 41 R CB 1.716 32.027 30.300 0.018 0.000 1.161 41 R HN 0.428 nan 8.270 nan 0.000 0.446 42 K N 1.825 122.246 120.400 0.034 0.000 2.513 42 K HA 0.176 4.499 4.320 0.004 0.000 0.251 42 K C -1.298 175.312 176.600 0.017 0.000 0.939 42 K CA -0.502 55.797 56.287 0.020 0.000 0.793 42 K CB 1.770 34.270 32.500 0.000 0.000 1.241 42 K HN 0.391 nan 8.250 nan 0.000 0.431 43 Q N 2.416 122.224 119.800 0.012 0.000 2.288 43 Q HA 0.456 4.798 4.340 0.004 0.000 0.258 43 Q C -0.304 175.702 176.000 0.009 0.000 0.957 43 Q CA -0.746 55.063 55.803 0.010 0.000 0.919 43 Q CB 1.274 30.015 28.738 0.005 0.000 1.185 43 Q HN 0.518 nan 8.270 nan 0.000 0.408 44 V N -0.922 118.998 119.914 0.009 0.000 3.181 44 V HA 0.709 4.831 4.120 0.004 0.000 0.308 44 V C -0.873 175.208 176.094 -0.021 0.000 1.214 44 V CA -0.993 61.306 62.300 -0.002 0.000 1.053 44 V CB 2.171 33.994 31.823 -0.000 0.000 1.069 44 V HN 0.401 nan 8.190 nan 0.000 0.441 45 V N 2.641 122.529 119.914 -0.043 0.000 2.376 45 V HA 0.560 4.682 4.120 0.004 0.000 0.287 45 V C -0.398 175.612 176.094 -0.140 0.000 1.015 45 V CA -0.176 62.089 62.300 -0.059 0.000 0.834 45 V CB 1.116 32.920 31.823 -0.031 0.000 1.001 45 V HN 0.736 nan 8.190 nan 0.000 0.428 46 I N 4.038 124.500 120.570 -0.181 0.000 2.382 46 I HA 0.446 4.618 4.170 0.004 0.000 0.286 46 I C -0.119 175.896 176.117 -0.171 0.000 1.002 46 I CA -0.496 60.611 61.300 -0.322 0.000 1.135 46 I CB 1.570 39.285 38.000 -0.476 0.000 1.288 46 I HN 0.601 nan 8.210 nan 0.000 0.448 47 D N 5.355 125.676 120.400 -0.131 0.000 2.723 47 D HA -0.197 4.445 4.640 0.004 0.000 0.236 47 D C 1.143 177.420 176.300 -0.037 0.000 1.138 47 D CA 1.468 55.431 54.000 -0.062 0.000 0.676 47 D CB -0.932 39.834 40.800 -0.055 0.000 1.069 47 D HN 1.169 nan 8.370 nan 0.000 0.430 48 G N 0.200 108.978 108.800 -0.036 0.000 2.205 48 G HA2 -0.363 3.599 3.960 0.004 0.000 0.261 48 G HA3 -0.363 3.599 3.960 0.004 0.000 0.261 48 G C 0.105 174.997 174.900 -0.013 0.000 0.980 48 G CA 0.628 45.717 45.100 -0.019 0.000 0.632 48 G HN 0.619 nan 8.290 nan 0.000 0.533 49 E N 1.763 121.954 120.200 -0.015 0.000 2.174 49 E HA 0.511 4.863 4.350 0.004 0.000 0.282 49 E C 0.632 177.236 176.600 0.005 0.000 0.992 49 E CA 0.057 56.460 56.400 0.006 0.000 0.803 49 E CB 0.514 30.237 29.700 0.037 0.000 1.090 49 E HN 0.321 nan 8.360 nan 0.000 0.396 50 T N 1.782 116.339 114.554 0.005 0.000 2.814 50 T HA 0.437 4.790 4.350 0.004 0.000 0.297 50 T C 0.285 174.992 174.700 0.013 0.000 0.956 50 T CA -0.764 61.337 62.100 0.002 0.000 1.123 50 T CB -0.189 68.676 68.868 -0.004 0.000 0.902 50 T HN 0.570 nan 8.240 nan 0.000 0.528 51 C N 2.529 121.844 119.300 0.026 0.000 3.288 51 C HA 0.818 5.280 4.460 0.004 0.000 0.318 51 C C -1.069 173.946 174.990 0.041 0.000 1.356 51 C CA -1.394 57.647 59.018 0.038 0.000 1.359 51 C CB 0.453 28.295 27.740 0.171 0.000 1.688 51 C HN 1.014 nan 8.230 nan 0.000 0.467 52 L N 1.623 122.858 121.223 0.019 0.000 2.298 52 L HA 0.727 5.069 4.340 0.004 0.000 0.284 52 L C -0.955 175.959 176.870 0.072 0.000 1.013 52 L CA -0.458 54.398 54.840 0.026 0.000 0.824 52 L CB 1.074 43.128 42.059 -0.009 0.000 1.221 52 L HN 0.738 nan 8.230 nan 0.000 0.418 53 L N 5.159 126.431 121.223 0.083 0.000 2.283 53 L HA 0.359 4.701 4.340 0.004 0.000 0.287 53 L C -0.172 176.738 176.870 0.067 0.000 1.073 53 L CA 0.318 55.219 54.840 0.102 0.000 0.822 53 L CB 0.654 42.751 42.059 0.064 0.000 1.186 53 L HN 0.557 nan 8.230 nan 0.000 0.436 54 D N 5.630 126.071 120.400 0.069 0.000 2.454 54 D HA 0.264 4.907 4.640 0.004 0.000 0.225 54 D C -0.512 175.820 176.300 0.055 0.000 1.081 54 D CA -0.282 53.745 54.000 0.045 0.000 0.864 54 D CB 0.561 41.373 40.800 0.021 0.000 1.040 54 D HN 0.318 nan 8.370 nan 0.000 0.517 55 I N 3.659 124.276 120.570 0.079 0.000 2.336 55 I HA 0.220 4.392 4.170 0.004 0.000 0.292 55 I C -0.210 175.965 176.117 0.096 0.000 0.991 55 I CA -1.032 60.330 61.300 0.103 0.000 1.227 55 I CB 1.879 39.958 38.000 0.132 0.000 1.366 55 I HN 0.186 nan 8.210 nan 0.000 0.466 56 L N 6.449 127.693 121.223 0.036 0.000 2.280 56 L HA 0.413 4.756 4.340 0.004 0.000 0.287 56 L C -0.646 176.208 176.870 -0.027 0.000 1.023 56 L CA -0.092 54.736 54.840 -0.021 0.000 0.819 56 L CB 1.099 43.100 42.059 -0.096 0.000 1.212 56 L HN 0.440 nan 8.230 nan 0.000 0.420 57 D N 2.969 123.387 120.400 0.030 0.000 2.313 57 D HA 0.376 5.019 4.640 0.004 0.000 0.239 57 D C -0.067 176.201 176.300 -0.053 0.000 1.142 57 D CA -0.034 53.988 54.000 0.037 0.000 0.847 57 D CB 1.013 41.918 40.800 0.174 0.000 1.082 57 D HN 0.664 nan 8.370 nan 0.000 0.480 58 T N 0.532 115.019 114.554 -0.111 0.000 2.923 58 T HA 0.770 5.122 4.350 0.004 0.000 0.281 58 T C 0.182 174.875 174.700 -0.013 0.000 0.995 58 T CA -0.950 61.071 62.100 -0.131 0.000 0.985 58 T CB 1.338 70.022 68.868 -0.307 0.000 1.114 58 T HN 0.353 nan 8.240 nan 0.000 0.548 59 A N -0.160 122.690 122.820 0.050 0.000 2.327 59 A HA 0.657 4.979 4.320 0.004 0.000 0.283 59 A C 1.369 179.024 177.584 0.118 0.000 1.127 59 A CA -0.323 51.758 52.037 0.073 0.000 0.810 59 A CB 0.266 19.316 19.000 0.084 0.000 1.066 59 A HN 1.164 nan 8.150 nan 0.000 0.492 60 G N -0.128 108.728 108.800 0.092 0.000 2.683 60 G HA2 0.372 4.334 3.960 0.004 0.000 0.213 60 G HA3 0.372 4.334 3.960 0.004 0.000 0.213 60 G C 0.808 175.794 174.900 0.145 0.000 1.142 60 G CA 0.950 46.131 45.100 0.135 0.000 0.793 60 G HN 1.280 nan 8.290 nan 0.000 0.534 61 Q N 0.450 120.312 119.800 0.103 0.000 2.300 61 Q HA 0.555 4.898 4.340 0.004 0.000 0.280 61 Q C 0.458 176.512 176.000 0.091 0.000 1.033 61 Q CA 0.522 56.377 55.803 0.088 0.000 0.903 61 Q CB -0.743 28.035 28.738 0.067 0.000 1.195 61 Q HN 0.827 nan 8.270 nan 0.000 0.386 68 R N 1.229 121.520 120.500 -0.350 0.000 2.064 68 R HA -0.061 4.281 4.340 0.004 0.000 0.228 68 R C 1.775 177.592 176.300 -0.805 0.000 1.144 68 R CA 2.442 58.017 56.100 -0.874 0.000 0.932 68 R CB -1.776 28.282 30.300 -0.402 0.000 0.833 68 R HN 0.743 nan 8.270 nan 0.000 0.429 69 D N -0.026 120.151 120.400 -0.371 0.000 2.157 69 D HA -0.202 4.440 4.640 0.004 0.000 0.191 69 D C 2.650 178.845 176.300 -0.176 0.000 1.004 69 D CA 2.820 56.683 54.000 -0.227 0.000 0.854 69 D CB -0.394 40.324 40.800 -0.137 0.000 0.936 69 D HN 0.687 nan 8.370 nan 0.000 0.446 70 Q N 0.260 119.967 119.800 -0.155 0.000 2.061 70 Q HA -0.232 4.111 4.340 0.004 0.000 0.204 70 Q C 2.207 178.234 176.000 0.044 0.000 0.984 70 Q CA 2.059 57.837 55.803 -0.042 0.000 0.846 70 Q CB -1.732 27.002 28.738 -0.006 0.000 0.902 70 Q HN 0.773 nan 8.270 nan 0.000 0.421 71 Y N -1.670 118.675 120.300 0.075 0.000 2.395 71 Y HA 0.278 4.830 4.550 0.003 0.000 0.293 71 Y C 2.102 178.103 175.900 0.169 0.000 1.123 71 Y CA 1.000 59.158 58.100 0.097 0.000 1.227 71 Y CB -0.283 38.234 38.460 0.094 0.000 1.012 71 Y HN 0.250 nan 8.280 nan 0.000 0.552 72 M N 0.325 120.091 119.600 0.277 0.000 2.254 72 M HA -0.044 4.438 4.480 0.004 0.000 0.265 72 M C 2.398 178.900 176.300 0.337 0.000 1.066 72 M CA 1.481 57.042 55.300 0.434 0.000 1.123 72 M CB -0.261 32.385 32.600 0.077 0.000 1.388 72 M HN 0.255 nan 8.290 nan 0.000 0.425 73 R N 0.574 121.169 120.500 0.159 0.000 2.092 73 R HA -0.116 4.227 4.340 0.004 0.000 0.231 73 R C 2.046 178.424 176.300 0.130 0.000 1.119 73 R CA 1.978 58.147 56.100 0.114 0.000 0.970 73 R CB -0.134 30.197 30.300 0.051 0.000 0.864 73 R HN 0.440 nan 8.270 nan 0.000 0.440 74 T N -2.834 111.799 114.554 0.133 0.000 3.081 74 T HA 0.184 4.537 4.350 0.004 0.000 0.255 74 T C 0.911 175.648 174.700 0.061 0.000 1.113 74 T CA 0.142 62.294 62.100 0.088 0.000 1.082 74 T CB 0.341 69.251 68.868 0.071 0.000 0.939 74 T HN 0.232 nan 8.240 nan 0.000 0.506 75 G N 0.721 109.569 108.800 0.080 0.000 2.406 75 G HA2 0.329 4.292 3.960 0.004 0.000 0.251 75 G HA3 0.329 4.292 3.960 0.004 0.000 0.251 75 G C 0.273 175.070 174.900 -0.171 0.000 1.271 75 G CA -0.498 44.502 45.100 -0.165 0.000 0.859 75 G HN 0.424 nan 8.290 nan 0.000 0.540 76 E N 0.941 121.017 120.200 -0.206 0.000 2.216 76 E HA 0.162 4.515 4.350 0.004 0.000 0.192 76 E C 1.253 177.767 176.600 -0.143 0.000 0.973 76 E CA 0.471 56.810 56.400 -0.102 0.000 0.851 76 E CB 0.584 30.273 29.700 -0.018 0.000 0.804 76 E HN 0.547 nan 8.360 nan 0.000 0.477 77 G N 0.249 108.850 108.800 -0.331 0.000 2.706 77 G HA2 0.532 4.495 3.960 0.004 0.000 0.297 77 G HA3 0.532 4.495 3.960 0.004 0.000 0.297 77 G C -1.494 173.105 174.900 -0.502 0.000 1.403 77 G CA -0.665 44.303 45.100 -0.221 0.000 0.954 77 G HN -0.067 nan 8.290 nan 0.000 0.500 78 F N 0.183 120.134 119.950 0.002 0.000 2.540 78 F HA 0.563 5.091 4.527 0.002 0.000 0.317 78 F C -0.291 175.487 175.800 -0.038 0.000 1.104 78 F CA -1.000 56.998 58.000 -0.003 0.000 0.913 78 F CB 2.538 41.549 39.000 0.017 0.000 1.170 78 F HN 0.290 nan 8.300 nan 0.000 0.450 79 L N 3.613 124.879 121.223 0.073 0.000 2.262 79 L HA 0.490 4.832 4.340 0.004 0.000 0.288 79 L C -0.997 175.876 176.870 0.004 0.000 1.035 79 L CA -0.238 54.574 54.840 -0.047 0.000 0.820 79 L CB 0.417 42.332 42.059 -0.239 0.000 1.204 79 L HN 0.715 nan 8.230 nan 0.000 0.424 80 C N 4.978 124.304 119.300 0.044 0.000 2.225 80 C HA 0.579 5.041 4.460 0.004 0.000 0.328 80 C C 0.240 175.273 174.990 0.071 0.000 1.187 80 C CA -1.014 58.029 59.018 0.041 0.000 1.665 80 C CB -0.035 27.761 27.740 0.094 0.000 2.253 80 C HN 0.509 nan 8.230 nan 0.000 0.497 81 V N 4.945 124.857 119.914 -0.003 0.000 2.547 81 V HA 0.722 4.845 4.120 0.004 0.000 0.299 81 V C -0.179 175.986 176.094 0.119 0.000 1.040 81 V CA -0.384 61.919 62.300 0.004 0.000 0.913 81 V CB 1.178 32.952 31.823 -0.082 0.000 0.992 81 V HN 0.776 nan 8.190 nan 0.000 0.449 82 F N 1.618 121.611 119.950 0.071 0.000 2.650 82 F HA 0.975 5.504 4.527 0.003 0.000 0.320 82 F C -0.244 175.619 175.800 0.105 0.000 1.091 82 F CA -1.424 56.644 58.000 0.114 0.000 0.962 82 F CB 1.550 40.687 39.000 0.229 0.000 1.363 82 F HN 0.592 nan 8.300 nan 0.000 0.482 83 A N 1.793 124.731 122.820 0.197 0.000 2.304 83 A HA 0.594 4.916 4.320 0.004 0.000 0.323 83 A C 0.471 178.172 177.584 0.195 0.000 1.195 83 A CA -0.572 51.495 52.037 0.050 0.000 0.826 83 A CB 0.336 19.386 19.000 0.085 0.000 1.184 83 A HN 1.087 nan 8.150 nan 0.000 0.496 84 I N 0.761 121.361 120.570 0.051 0.000 3.241 84 I HA -0.079 4.094 4.170 0.004 0.000 0.280 84 I C 0.926 177.111 176.117 0.114 0.000 1.320 84 I CA 1.290 62.681 61.300 0.152 0.000 1.413 84 I CB -0.651 37.385 38.000 0.059 0.000 1.060 84 I HN 0.561 nan 8.210 nan 0.000 0.500 85 N N 1.111 119.870 118.700 0.099 0.000 2.235 85 N HA 0.069 4.811 4.740 0.004 0.000 0.231 85 N C -0.475 175.092 175.510 0.095 0.000 1.177 85 N CA -0.200 52.895 53.050 0.075 0.000 0.874 85 N CB -0.433 38.085 38.487 0.052 0.000 1.097 85 N HN 0.648 nan 8.380 nan 0.000 0.518 86 N N -0.078 118.707 118.700 0.143 0.000 2.648 86 N HA 0.153 4.895 4.740 0.004 0.000 0.261 86 N C -0.182 175.440 175.510 0.186 0.000 1.138 86 N CA -0.148 52.992 53.050 0.150 0.000 0.804 86 N CB 0.951 39.532 38.487 0.158 0.000 1.237 86 N HN -0.164 nan 8.380 nan 0.000 0.532 87 T N 1.486 116.122 114.554 0.136 0.000 2.720 87 T HA -0.199 4.153 4.350 0.004 0.000 0.268 87 T C 1.700 176.506 174.700 0.176 0.000 1.037 87 T CA 1.173 63.359 62.100 0.143 0.000 1.144 87 T CB -0.035 68.886 68.868 0.089 0.000 0.864 87 T HN 0.503 nan 8.240 nan 0.000 0.444 88 K N 1.115 121.598 120.400 0.138 0.000 2.063 88 K HA -0.152 4.170 4.320 0.004 0.000 0.208 88 K C 2.611 179.301 176.600 0.150 0.000 1.048 88 K CA 1.703 58.063 56.287 0.122 0.000 0.928 88 K CB -0.233 32.328 32.500 0.102 0.000 0.713 88 K HN 0.454 nan 8.250 nan 0.000 0.442 89 S N 0.051 115.868 115.700 0.194 0.000 2.399 89 S HA -0.185 4.287 4.470 0.004 0.000 0.231 89 S C 1.879 176.629 174.600 0.249 0.000 1.022 89 S CA 0.958 59.299 58.200 0.235 0.000 0.983 89 S CB -0.614 62.750 63.200 0.273 0.000 0.803 89 S HN 0.428 nan 8.310 nan 0.000 0.480 90 F N 2.796 122.764 119.950 0.030 0.000 2.146 90 F HA 0.097 4.626 4.527 0.004 0.000 0.298 90 F C 2.243 177.957 175.800 -0.143 0.000 1.096 90 F CA 1.545 59.380 58.000 -0.275 0.000 1.275 90 F CB -0.455 38.273 39.000 -0.455 0.000 1.008 90 F HN 0.241 nan 8.300 nan 0.000 0.480 91 E N -0.337 119.796 120.200 -0.112 0.000 2.150 91 E HA -0.184 4.168 4.350 0.004 0.000 0.193 91 E C 1.620 178.185 176.600 -0.059 0.000 0.985 91 E CA 1.097 57.404 56.400 -0.155 0.000 0.814 91 E CB -0.262 29.427 29.700 -0.018 0.000 0.752 91 E HN 0.430 nan 8.360 nan 0.000 0.466 92 D N 0.970 121.395 120.400 0.043 0.000 2.219 92 D HA -0.120 4.522 4.640 0.004 0.000 0.205 92 D C 1.876 178.306 176.300 0.215 0.000 0.970 92 D CA 0.496 54.578 54.000 0.136 0.000 0.851 92 D CB -0.027 40.918 40.800 0.241 0.000 0.943 92 D HN 0.128 nan 8.370 nan 0.000 0.488 93 I N 1.003 121.652 120.570 0.131 0.000 2.145 93 I HA -0.317 3.855 4.170 0.004 0.000 0.244 93 I C 2.325 178.539 176.117 0.162 0.000 1.075 93 I CA 1.390 62.784 61.300 0.158 0.000 1.332 93 I CB -1.237 36.750 38.000 -0.022 0.000 1.033 93 I HN 0.153 nan 8.210 nan 0.000 0.410 94 H N 1.587 120.660 119.070 0.005 0.000 2.319 94 H HA -0.208 4.349 4.556 0.002 0.000 0.297 94 H C 2.210 177.521 175.328 -0.029 0.000 1.097 94 H CA 2.037 58.092 56.048 0.012 0.000 1.285 94 H CB 0.054 29.805 29.762 -0.018 0.000 1.368 94 H HN 0.287 nan 8.280 nan 0.000 0.495 95 Q N -0.417 119.332 119.800 -0.085 0.000 2.096 95 Q HA -0.192 4.151 4.340 0.004 0.000 0.204 95 Q C 2.329 178.159 176.000 -0.285 0.000 0.982 95 Q CA 1.757 57.423 55.803 -0.228 0.000 0.850 95 Q CB -0.804 27.801 28.738 -0.222 0.000 0.901 95 Q HN 0.636 nan 8.270 nan 0.000 0.422 96 Y N 0.783 121.010 120.300 -0.122 0.000 2.114 96 Y HA -0.178 4.374 4.550 0.003 0.000 0.284 96 Y C 2.754 178.524 175.900 -0.216 0.000 1.143 96 Y CA 1.628 59.655 58.100 -0.121 0.000 1.135 96 Y CB -0.301 38.132 38.460 -0.046 0.000 0.980 96 Y HN 0.086 nan 8.280 nan 0.000 0.499 97 R N 0.577 121.015 120.500 -0.104 0.000 2.091 97 R HA -0.192 4.150 4.340 0.004 0.000 0.238 97 R C 1.950 178.059 176.300 -0.318 0.000 1.136 97 R CA 1.845 57.777 56.100 -0.280 0.000 0.959 97 R CB -0.105 29.914 30.300 -0.469 0.000 0.856 97 R HN 0.271 nan 8.270 nan 0.000 0.437 98 E N 0.517 120.498 120.200 -0.365 0.000 2.077 98 E HA -0.259 4.093 4.350 0.004 0.000 0.193 98 E C 1.865 178.318 176.600 -0.245 0.000 0.989 98 E CA 1.224 57.425 56.400 -0.331 0.000 0.800 98 E CB -0.242 29.207 29.700 -0.418 0.000 0.746 98 E HN 0.540 nan 8.360 nan 0.000 0.452 99 Q N 0.265 119.922 119.800 -0.239 0.000 2.119 99 Q HA -0.086 4.257 4.340 0.004 0.000 0.201 99 Q C 2.281 178.158 176.000 -0.206 0.000 0.972 99 Q CA 0.802 56.483 55.803 -0.204 0.000 0.847 99 Q CB 0.003 28.616 28.738 -0.209 0.000 0.903 99 Q HN 0.257 nan 8.270 nan 0.000 0.433 100 I N 0.399 120.814 120.570 -0.259 0.000 2.252 100 I HA -0.281 3.891 4.170 0.004 0.000 0.245 100 I C 2.161 178.125 176.117 -0.255 0.000 1.102 100 I CA 1.192 62.279 61.300 -0.355 0.000 1.385 100 I CB -0.149 37.487 38.000 -0.607 0.000 1.064 100 I HN 0.136 nan 8.210 nan 0.000 0.414 101 K N 0.439 120.708 120.400 -0.219 0.000 2.057 101 K HA -0.213 4.109 4.320 0.004 0.000 0.207 101 K C 2.268 178.802 176.600 -0.109 0.000 1.049 101 K CA 1.346 57.543 56.287 -0.149 0.000 0.931 101 K CB -0.241 32.172 32.500 -0.145 0.000 0.714 101 K HN 0.183 nan 8.250 nan 0.000 0.440 102 R N 0.900 121.328 120.500 -0.120 0.000 2.073 102 R HA -0.131 4.212 4.340 0.004 0.000 0.234 102 R C 2.052 178.306 176.300 -0.076 0.000 1.134 102 R CA 1.378 57.423 56.100 -0.092 0.000 0.952 102 R CB -0.179 30.059 30.300 -0.102 0.000 0.850 102 R HN -0.007 nan 8.270 nan 0.000 0.433 103 V N 1.302 121.162 119.914 -0.091 0.000 2.427 103 V HA -0.182 3.941 4.120 0.004 0.000 0.248 103 V C 1.739 177.813 176.094 -0.034 0.000 1.051 103 V CA 1.827 64.087 62.300 -0.066 0.000 1.048 103 V CB -0.298 31.478 31.823 -0.078 0.000 0.666 103 V HN 0.349 nan 8.190 nan 0.000 0.456 104 K N -0.607 119.771 120.400 -0.038 0.000 2.404 104 K HA 0.065 4.387 4.320 0.004 0.000 0.194 104 K C 0.009 176.610 176.600 0.003 0.000 1.023 104 K CA 0.135 56.421 56.287 -0.000 0.000 1.094 104 K CB 0.091 32.599 32.500 0.013 0.000 0.841 104 K HN 0.336 nan 8.250 nan 0.000 0.523 105 D N 1.529 121.920 120.400 -0.014 0.000 2.701 105 D HA -0.150 4.492 4.640 0.004 0.000 0.235 105 D C -0.692 175.612 176.300 0.007 0.000 1.155 105 D CA 1.147 55.143 54.000 -0.006 0.000 0.649 105 D CB -1.017 39.785 40.800 0.004 0.000 1.050 105 D HN 0.214 nan 8.370 nan 0.000 0.425 106 S N -0.722 114.978 115.700 0.000 0.000 2.540 106 S HA 0.340 4.812 4.470 0.004 0.000 0.275 106 S C 0.373 174.975 174.600 0.004 0.000 1.123 106 S CA -0.729 57.485 58.200 0.023 0.000 0.907 106 S CB 1.814 65.051 63.200 0.062 0.000 1.081 106 S HN -0.106 nan 8.310 nan 0.000 0.476 107 D N 1.936 122.347 120.400 0.018 0.000 2.305 107 D HA 0.104 4.746 4.640 0.004 0.000 0.206 107 D C -0.293 176.020 176.300 0.022 0.000 0.974 107 D CA 0.861 54.865 54.000 0.007 0.000 0.871 107 D CB 0.085 40.894 40.800 0.016 0.000 0.947 107 D HN 0.793 nan 8.370 nan 0.000 0.516 108 D N -0.104 120.336 120.400 0.066 0.000 2.505 108 D HA 0.399 5.041 4.640 0.004 0.000 0.250 108 D C -0.718 175.689 176.300 0.178 0.000 1.164 108 D CA -0.769 53.297 54.000 0.110 0.000 0.870 108 D CB 1.875 42.748 40.800 0.121 0.000 1.160 108 D HN -0.309 nan 8.370 nan 0.000 0.549 109 V N 2.799 122.774 119.914 0.102 0.000 2.656 109 V HA 0.518 4.641 4.120 0.004 0.000 0.307 109 V C -2.265 173.882 176.094 0.088 0.000 1.051 109 V CA -2.061 60.273 62.300 0.056 0.000 0.893 109 V CB 2.225 34.065 31.823 0.029 0.000 0.999 109 V HN 0.509 nan 8.190 nan 0.000 0.426 110 P HA 0.206 nan 4.420 nan 0.000 0.258 110 P C -0.648 176.743 177.300 0.151 0.000 1.187 110 P CA 0.571 63.724 63.100 0.088 0.000 0.767 110 P CB 0.177 31.890 31.700 0.022 0.000 0.770 111 M N 3.031 122.710 119.600 0.130 0.000 2.465 111 M HA 0.465 4.948 4.480 0.004 0.000 0.284 111 M C -1.917 174.451 176.300 0.112 0.000 1.212 111 M CA -0.855 54.530 55.300 0.143 0.000 0.910 111 M CB 2.215 34.883 32.600 0.114 0.000 1.725 111 M HN -0.099 nan 8.290 nan 0.000 0.477 112 V N 3.608 123.581 119.914 0.098 0.000 2.638 112 V HA 0.500 4.623 4.120 0.004 0.000 0.306 112 V C -1.212 174.955 176.094 0.122 0.000 1.052 112 V CA -0.819 61.532 62.300 0.085 0.000 0.885 112 V CB 1.986 33.811 31.823 0.004 0.000 0.999 112 V HN 0.755 nan 8.190 nan 0.000 0.424 113 L N 6.231 127.583 121.223 0.215 0.000 2.265 113 L HA 0.646 4.988 4.340 0.004 0.000 0.288 113 L C -0.486 176.557 176.870 0.289 0.000 1.058 113 L CA 0.313 55.356 54.840 0.339 0.000 0.809 113 L CB 1.370 43.731 42.059 0.503 0.000 1.179 113 L HN 0.461 nan 8.230 nan 0.000 0.429 114 V N 4.841 124.856 119.914 0.168 0.000 2.409 114 V HA 0.584 4.706 4.120 0.004 0.000 0.291 114 V C 0.613 176.524 176.094 -0.304 0.000 1.020 114 V CA -0.465 61.786 62.300 -0.082 0.000 0.848 114 V CB 1.355 33.073 31.823 -0.175 0.000 0.990 114 V HN 0.895 nan 8.190 nan 0.000 0.430 115 G N 3.173 111.715 108.800 -0.430 0.000 2.475 115 G HA2 0.376 4.339 3.960 0.004 0.000 0.322 115 G HA3 0.376 4.339 3.960 0.004 0.000 0.322 115 G C -0.335 174.260 174.900 -0.508 0.000 1.044 115 G CA -0.308 44.282 45.100 -0.849 0.000 1.047 115 G HN 0.622 nan 8.290 nan 0.000 0.436 116 N N 1.252 119.666 118.700 -0.477 0.000 2.458 116 N HA 0.325 5.067 4.740 0.004 0.000 0.271 116 N C 0.663 176.068 175.510 -0.175 0.000 1.210 116 N CA -0.528 52.368 53.050 -0.257 0.000 0.978 116 N CB 0.571 38.946 38.487 -0.187 0.000 1.206 116 N HN 0.489 nan 8.380 nan 0.000 0.536 117 K N -0.316 120.011 120.400 -0.122 0.000 3.251 117 K HA -0.174 4.148 4.320 0.004 0.000 0.282 117 K C 0.748 177.298 176.600 -0.084 0.000 1.201 117 K CA 0.768 57.005 56.287 -0.084 0.000 0.827 117 K CB -2.659 29.819 32.500 -0.038 0.000 1.286 117 K HN 0.714 nan 8.250 nan 0.000 0.503 118 C N -0.428 118.809 119.300 -0.104 0.000 2.485 118 C HA -0.047 4.416 4.460 0.004 0.000 0.283 118 C C 1.950 176.896 174.990 -0.074 0.000 1.478 118 C CA 0.651 59.619 59.018 -0.083 0.000 1.741 118 C CB -0.651 27.032 27.740 -0.095 0.000 1.675 118 C HN 0.555 nan 8.230 nan 0.000 0.573 119 D N 1.041 121.387 120.400 -0.090 0.000 2.323 119 D HA -0.004 4.638 4.640 0.004 0.000 0.209 119 D C 0.753 177.017 176.300 -0.060 0.000 0.973 119 D CA 0.275 54.223 54.000 -0.087 0.000 0.874 119 D CB -0.219 40.504 40.800 -0.127 0.000 0.930 119 D HN 0.537 nan 8.370 nan 0.000 0.521 120 L N 0.699 121.894 121.223 -0.047 0.000 2.397 120 L HA 0.295 4.638 4.340 0.004 0.000 0.271 120 L C 1.570 178.431 176.870 -0.016 0.000 1.148 120 L CA -0.430 54.395 54.840 -0.024 0.000 0.825 120 L CB 1.421 43.474 42.059 -0.009 0.000 1.117 120 L HN -0.071 nan 8.230 nan 0.000 0.456 121 A N 2.654 125.468 122.820 -0.010 0.000 2.030 121 A HA 0.171 4.493 4.320 0.004 0.000 0.215 121 A C 1.568 179.152 177.584 -0.001 0.000 1.164 121 A CA 0.811 52.843 52.037 -0.007 0.000 0.697 121 A CB -0.154 18.842 19.000 -0.006 0.000 0.827 121 A HN 0.759 nan 8.150 nan 0.000 0.457 122 A N 0.706 123.528 122.820 0.005 0.000 2.958 122 A HA 0.301 4.623 4.320 0.004 0.000 0.247 122 A C 0.753 178.345 177.584 0.013 0.000 1.679 122 A CA -0.364 51.679 52.037 0.010 0.000 1.345 122 A CB -0.887 18.123 19.000 0.016 0.000 1.013 122 A HN 0.476 nan 8.150 nan 0.000 0.641 123 R N 0.481 120.986 120.500 0.008 0.000 2.442 123 R HA 0.196 4.538 4.340 0.004 0.000 0.291 123 R C 0.855 177.159 176.300 0.006 0.000 1.069 123 R CA 0.995 57.102 56.100 0.011 0.000 1.022 123 R CB 0.484 30.787 30.300 0.005 0.000 0.976 123 R HN 0.445 nan 8.270 nan 0.000 0.443 124 T N -0.431 114.130 114.554 0.011 0.000 2.975 124 T HA 0.160 4.512 4.350 0.004 0.000 0.257 124 T C 0.182 174.856 174.700 -0.043 0.000 1.003 124 T CA -0.236 61.862 62.100 -0.003 0.000 0.932 124 T CB 0.535 69.414 68.868 0.018 0.000 1.087 124 T HN 0.223 nan 8.240 nan 0.000 0.512 125 V N 2.662 122.542 119.914 -0.057 0.000 2.334 125 V HA 0.376 4.499 4.120 0.004 0.000 0.281 125 V C -0.201 175.804 176.094 -0.148 0.000 1.016 125 V CA -1.138 61.048 62.300 -0.190 0.000 0.832 125 V CB 1.199 32.860 31.823 -0.269 0.000 0.999 125 V HN 0.402 nan 8.190 nan 0.000 0.439 126 E N 2.472 122.569 120.200 -0.172 0.000 2.392 126 E HA 0.120 4.473 4.350 0.004 0.000 0.264 126 E C 0.768 177.297 176.600 -0.119 0.000 1.024 126 E CA -0.122 56.212 56.400 -0.110 0.000 0.903 126 E CB 0.882 30.523 29.700 -0.098 0.000 0.963 126 E HN 0.665 nan 8.360 nan 0.000 0.432 127 S N 2.398 118.084 115.700 -0.023 0.000 2.383 127 S HA -0.224 4.248 4.470 0.004 0.000 0.229 127 S C 1.793 176.353 174.600 -0.065 0.000 1.030 127 S CA 1.212 59.438 58.200 0.045 0.000 1.002 127 S CB -0.100 63.180 63.200 0.134 0.000 0.829 127 S HN 0.488 nan 8.310 nan 0.000 0.467 128 R N 1.053 121.515 120.500 -0.062 0.000 2.105 128 R HA -0.131 4.212 4.340 0.004 0.000 0.239 128 R C 2.368 178.590 176.300 -0.130 0.000 1.135 128 R CA 1.406 57.462 56.100 -0.074 0.000 0.967 128 R CB -0.177 30.092 30.300 -0.051 0.000 0.861 128 R HN 0.509 nan 8.270 nan 0.000 0.442 129 Q N -0.468 119.224 119.800 -0.180 0.000 2.020 129 Q HA -0.142 4.200 4.340 0.004 0.000 0.202 129 Q C 2.179 178.047 176.000 -0.220 0.000 0.982 129 Q CA 1.778 57.456 55.803 -0.208 0.000 0.838 129 Q CB -0.164 28.368 28.738 -0.344 0.000 0.899 129 Q HN 0.423 nan 8.270 nan 0.000 0.423 130 A N 0.631 123.205 122.820 -0.409 0.000 1.930 130 A HA -0.254 4.068 4.320 0.004 0.000 0.217 130 A C 2.040 179.290 177.584 -0.556 0.000 1.175 130 A CA 1.640 53.390 52.037 -0.479 0.000 0.627 130 A CB -0.489 18.022 19.000 -0.816 0.000 0.815 130 A HN 0.257 nan 8.150 nan 0.000 0.443 131 Q N 0.369 119.881 119.800 -0.479 0.000 2.050 131 Q HA -0.174 4.169 4.340 0.004 0.000 0.202 131 Q C 1.421 177.346 176.000 -0.126 0.000 0.980 131 Q CA 2.126 57.800 55.803 -0.216 0.000 0.840 131 Q CB -0.328 28.381 28.738 -0.048 0.000 0.898 131 Q HN 0.621 nan 8.270 nan 0.000 0.424 132 D N -0.283 120.043 120.400 -0.124 0.000 2.104 132 D HA -0.168 4.474 4.640 0.004 0.000 0.194 132 D C 1.856 178.066 176.300 -0.150 0.000 0.994 132 D CA 1.131 55.071 54.000 -0.101 0.000 0.830 132 D CB -0.344 40.404 40.800 -0.086 0.000 0.959 132 D HN 0.260 nan 8.370 nan 0.000 0.452 133 L N 1.168 122.276 121.223 -0.192 0.000 1.989 133 L HA -0.153 4.189 4.340 0.004 0.000 0.211 133 L C 2.207 178.799 176.870 -0.464 0.000 1.071 133 L CA 2.106 56.724 54.840 -0.371 0.000 0.749 133 L CB -0.894 40.975 42.059 -0.317 0.000 0.890 133 L HN -0.007 nan 8.230 nan 0.000 0.431 134 A N -0.540 122.150 122.820 -0.216 0.000 1.908 134 A HA -0.294 4.028 4.320 0.004 0.000 0.218 134 A C 2.550 180.140 177.584 0.010 0.000 1.181 134 A CA 2.049 54.074 52.037 -0.019 0.000 0.627 134 A CB -0.718 18.350 19.000 0.114 0.000 0.818 134 A HN 0.534 nan 8.150 nan 0.000 0.445 135 R N 0.177 120.659 120.500 -0.029 0.000 2.096 135 R HA -0.135 4.207 4.340 0.004 0.000 0.235 135 R C 2.465 178.766 176.300 0.002 0.000 1.127 135 R CA 1.873 57.976 56.100 0.004 0.000 0.968 135 R CB -0.264 30.031 30.300 -0.009 0.000 0.861 135 R HN 0.690 nan 8.270 nan 0.000 0.440 136 S N -0.795 114.861 115.700 -0.072 0.000 2.423 136 S HA -0.116 4.356 4.470 0.004 0.000 0.231 136 S C 1.559 176.226 174.600 0.111 0.000 1.014 136 S CA 0.610 58.788 58.200 -0.036 0.000 0.965 136 S CB -0.301 62.823 63.200 -0.125 0.000 0.785 136 S HN 0.337 nan 8.310 nan 0.000 0.495 137 Y N 1.994 122.313 120.300 0.033 0.000 2.475 137 Y HA 0.343 4.893 4.550 0.000 0.000 0.289 137 Y C 2.158 178.087 175.900 0.047 0.000 1.121 137 Y CA -0.577 57.547 58.100 0.040 0.000 1.257 137 Y CB -0.963 37.525 38.460 0.047 0.000 1.026 137 Y HN 0.453 nan 8.280 nan 0.000 0.555 138 G N 1.110 110.031 108.800 0.203 0.000 2.149 138 G HA2 -0.244 3.718 3.960 0.004 0.000 0.235 138 G HA3 -0.244 3.718 3.960 0.004 0.000 0.235 138 G C 0.125 175.111 174.900 0.145 0.000 1.018 138 G CA 0.365 45.548 45.100 0.139 0.000 0.728 138 G HN 0.475 nan 8.290 nan 0.000 0.508 139 I N -3.278 117.399 120.570 0.178 0.000 3.002 139 I HA 0.871 5.044 4.170 0.004 0.000 0.310 139 I C -2.587 173.630 176.117 0.166 0.000 1.087 139 I CA -3.346 58.055 61.300 0.167 0.000 1.017 139 I CB 1.907 40.023 38.000 0.193 0.000 1.226 139 I HN -0.123 nan 8.210 nan 0.000 0.443 140 P HA 0.188 nan 4.420 nan 0.000 0.274 140 P C -1.759 175.668 177.300 0.212 0.000 1.231 140 P CA 0.191 63.376 63.100 0.142 0.000 0.790 140 P CB 0.231 31.982 31.700 0.085 0.000 0.951 141 Y N 2.800 123.144 120.300 0.072 0.000 2.341 141 Y HA 0.645 5.197 4.550 0.003 0.000 0.338 141 Y C -1.149 174.778 175.900 0.046 0.000 0.965 141 Y CA -0.982 57.170 58.100 0.087 0.000 1.108 141 Y CB 0.847 39.371 38.460 0.107 0.000 1.180 141 Y HN 0.209 nan 8.280 nan 0.000 0.458 142 I N 6.009 126.227 120.570 -0.587 0.000 2.534 142 I HA 0.295 4.468 4.170 0.004 0.000 0.288 142 I C -0.922 174.781 176.117 -0.689 0.000 1.077 142 I CA -0.819 60.154 61.300 -0.543 0.000 1.051 142 I CB 2.169 40.012 38.000 -0.262 0.000 1.234 142 I HN 0.550 nan 8.210 nan 0.000 0.425 143 E N 4.472 124.318 120.200 -0.589 0.000 2.249 143 E HA 0.500 4.853 4.350 0.004 0.000 0.280 143 E C -0.493 175.945 176.600 -0.270 0.000 1.016 143 E CA -0.389 55.761 56.400 -0.417 0.000 0.830 143 E CB 2.135 31.671 29.700 -0.274 0.000 1.081 143 E HN 0.676 nan 8.360 nan 0.000 0.395 144 T N -1.175 113.236 114.554 -0.238 0.000 2.838 144 T HA 0.574 4.926 4.350 0.004 0.000 0.292 144 T C -0.522 174.082 174.700 -0.160 0.000 1.113 144 T CA -0.942 61.048 62.100 -0.184 0.000 1.008 144 T CB 1.859 70.621 68.868 -0.176 0.000 1.259 144 T HN 0.239 nan 8.240 nan 0.000 0.520 145 S N -0.748 114.866 115.700 -0.143 0.000 2.706 145 S HA 0.586 5.058 4.470 0.004 0.000 0.270 145 S C 0.862 175.368 174.600 -0.156 0.000 1.163 145 S CA -0.122 57.986 58.200 -0.154 0.000 1.042 145 S CB 0.705 63.805 63.200 -0.167 0.000 1.079 145 S HN 1.210 nan 8.310 nan 0.000 0.474 146 A N 4.701 127.446 122.820 -0.126 0.000 2.066 146 A HA 0.046 4.369 4.320 0.004 0.000 0.218 146 A C 1.939 179.384 177.584 -0.232 0.000 1.157 146 A CA 1.409 53.410 52.037 -0.060 0.000 0.670 146 A CB -0.333 18.730 19.000 0.104 0.000 0.804 146 A HN 0.803 nan 8.150 nan 0.000 0.453 147 K N -0.193 119.836 120.400 -0.618 0.000 2.001 147 K HA -0.132 4.190 4.320 0.004 0.000 0.208 147 K C 2.032 178.328 176.600 -0.506 0.000 1.048 147 K CA 1.946 57.537 56.287 -1.160 0.000 0.932 147 K CB -0.227 31.603 32.500 -1.117 0.000 0.715 147 K HN 0.560 nan 8.250 nan 0.000 0.437 148 T N -2.695 111.670 114.554 -0.314 0.000 3.057 148 T HA 0.124 4.477 4.350 0.004 0.000 0.254 148 T C 0.933 175.553 174.700 -0.132 0.000 1.094 148 T CA 0.441 62.430 62.100 -0.185 0.000 1.088 148 T CB 0.096 68.874 68.868 -0.149 0.000 0.934 148 T HN 0.450 nan 8.240 nan 0.000 0.497 149 R N -0.030 120.389 120.500 -0.136 0.000 3.804 149 R HA -0.154 4.188 4.340 0.004 0.000 0.459 149 R C 0.042 176.283 176.300 -0.098 0.000 1.009 149 R CA 0.774 56.815 56.100 -0.098 0.000 1.210 149 R CB -1.990 28.266 30.300 -0.075 0.000 1.860 149 R HN 0.730 nan 8.270 nan 0.000 0.526 150 Q N -0.154 119.582 119.800 -0.108 0.000 2.311 150 Q HA 0.270 4.613 4.340 0.004 0.000 0.272 150 Q C 1.226 177.159 176.000 -0.113 0.000 1.012 150 Q CA 1.350 57.091 55.803 -0.103 0.000 0.891 150 Q CB 0.602 29.278 28.738 -0.102 0.000 1.201 150 Q HN 0.430 nan 8.270 nan 0.000 0.391 151 G N 2.408 111.140 108.800 -0.113 0.000 2.196 151 G HA2 -0.329 3.633 3.960 0.004 0.000 0.268 151 G HA3 -0.329 3.633 3.960 0.004 0.000 0.268 151 G C 0.657 175.484 174.900 -0.122 0.000 0.975 151 G CA 0.463 45.487 45.100 -0.127 0.000 0.648 151 G HN 0.557 nan 8.290 nan 0.000 0.538 152 V N 0.567 120.423 119.914 -0.096 0.000 2.220 152 V HA -0.208 3.914 4.120 0.004 0.000 0.246 152 V C 2.589 178.676 176.094 -0.012 0.000 1.049 152 V CA 2.927 65.210 62.300 -0.028 0.000 1.003 152 V CB -0.651 31.158 31.823 -0.023 0.000 0.634 152 V HN 0.622 nan 8.190 nan 0.000 0.444 153 E N -0.391 119.697 120.200 -0.187 0.000 2.110 153 E HA -0.259 4.093 4.350 0.004 0.000 0.193 153 E C 2.031 178.340 176.600 -0.485 0.000 0.988 153 E CA 1.244 57.337 56.400 -0.511 0.000 0.804 153 E CB -0.249 29.028 29.700 -0.704 0.000 0.745 153 E HN 0.561 nan 8.360 nan 0.000 0.458 154 D N 0.630 120.878 120.400 -0.254 0.000 2.092 154 D HA -0.168 4.474 4.640 0.004 0.000 0.193 154 D C 1.961 178.208 176.300 -0.088 0.000 0.994 154 D CA 1.565 55.481 54.000 -0.139 0.000 0.828 154 D CB -0.121 40.611 40.800 -0.113 0.000 0.963 154 D HN 0.134 nan 8.370 nan 0.000 0.450 155 A N -0.279 122.469 122.820 -0.120 0.000 1.865 155 A HA -0.177 4.146 4.320 0.004 0.000 0.217 155 A C 2.335 179.823 177.584 -0.159 0.000 1.191 155 A CA 1.378 53.309 52.037 -0.177 0.000 0.623 155 A CB -1.211 17.613 19.000 -0.294 0.000 0.826 155 A HN 0.281 nan 8.150 nan 0.000 0.444 156 F N -1.689 118.215 119.950 -0.076 0.000 2.146 156 F HA -0.132 4.398 4.527 0.005 0.000 0.298 156 F C 2.317 178.199 175.800 0.137 0.000 1.096 156 F CA 1.359 59.362 58.000 0.005 0.000 1.275 156 F CB -0.549 38.450 39.000 -0.002 0.000 1.008 156 F HN 0.252 nan 8.300 nan 0.000 0.480 157 Y N 0.103 120.463 120.300 0.100 0.000 2.242 157 Y HA -0.149 4.403 4.550 0.003 0.000 0.291 157 Y C 2.675 178.553 175.900 -0.036 0.000 1.137 157 Y CA 1.087 59.190 58.100 0.006 0.000 1.181 157 Y CB -1.796 36.666 38.460 0.002 0.000 0.989 157 Y HN 0.004 nan 8.280 nan 0.000 0.527 158 T N 0.768 115.403 114.554 0.135 0.000 2.746 158 T HA -0.167 4.185 4.350 0.004 0.000 0.267 158 T C 2.077 176.787 174.700 0.018 0.000 1.039 158 T CA 1.245 63.376 62.100 0.052 0.000 1.142 158 T CB -0.638 68.242 68.868 0.019 0.000 0.866 158 T HN 0.156 nan 8.240 nan 0.000 0.444 159 L N 1.355 122.582 121.223 0.007 0.000 2.083 159 L HA -0.022 4.320 4.340 0.004 0.000 0.209 159 L C 2.393 179.228 176.870 -0.058 0.000 1.083 159 L CA 1.438 56.268 54.840 -0.016 0.000 0.752 159 L CB -0.748 41.291 42.059 -0.035 0.000 0.899 159 L HN 0.075 nan 8.230 nan 0.000 0.433 160 V N -0.075 119.775 119.914 -0.107 0.000 2.343 160 V HA -0.273 3.849 4.120 0.004 0.000 0.247 160 V C 2.696 178.628 176.094 -0.271 0.000 1.051 160 V CA 2.039 64.132 62.300 -0.345 0.000 1.036 160 V CB -0.658 30.878 31.823 -0.480 0.000 0.654 160 V HN 0.461 nan 8.190 nan 0.000 0.451 161 R N -0.342 120.080 120.500 -0.130 0.000 2.120 161 R HA -0.122 4.220 4.340 0.004 0.000 0.234 161 R C 2.273 178.564 176.300 -0.015 0.000 1.123 161 R CA 1.075 57.136 56.100 -0.064 0.000 0.975 161 R CB -0.250 30.038 30.300 -0.020 0.000 0.866 161 R HN 0.510 nan 8.270 nan 0.000 0.446 162 E N 0.842 121.041 120.200 -0.002 0.000 2.106 162 E HA -0.130 4.222 4.350 0.004 0.000 0.192 162 E C 2.039 178.682 176.600 0.072 0.000 0.984 162 E CA 0.967 57.394 56.400 0.045 0.000 0.806 162 E CB -0.056 29.675 29.700 0.053 0.000 0.750 162 E HN 0.387 nan 8.360 nan 0.000 0.458 163 I N 0.625 121.214 120.570 0.032 0.000 2.315 163 I HA -0.237 3.936 4.170 0.004 0.000 0.248 163 I C 2.469 178.668 176.117 0.137 0.000 1.117 163 I CA 0.888 62.236 61.300 0.081 0.000 1.404 163 I CB -0.183 37.861 38.000 0.074 0.000 1.071 163 I HN -0.020 nan 8.210 nan 0.000 0.419 164 R N 0.499 121.052 120.500 0.088 0.000 2.152 164 R HA -0.172 4.171 4.340 0.004 0.000 0.232 164 R C 1.758 178.119 176.300 0.101 0.000 1.117 164 R CA 1.139 57.306 56.100 0.112 0.000 0.981 164 R CB -0.159 30.176 30.300 0.059 0.000 0.870 164 R HN 0.524 nan 8.270 nan 0.000 0.451 165 Q N -0.962 118.896 119.800 0.096 0.000 2.282 165 Q HA 0.054 4.396 4.340 0.004 0.000 0.206 165 Q C 0.415 176.474 176.000 0.099 0.000 0.878 165 Q CA -0.171 55.681 55.803 0.082 0.000 0.944 165 Q CB 0.439 29.213 28.738 0.061 0.000 1.100 165 Q HN 0.352 nan 8.270 nan 0.000 0.509 166 H N 0.000 119.101 119.070 0.051 0.000 2.539 166 H HA 0.000 4.564 4.556 0.013 0.000 0.296 166 H CA 0.000 56.079 56.048 0.052 0.000 1.023 166 H CB 0.000 29.800 29.762 0.064 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496