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 3oow_1_G DATA FIRST_RESID 2 DATA SEQUENCE SVQVGVIXGS KSDWSTXKEC CDILDNLGIG YECEVVSAHR TPDKXFDYAE DATA SEQUENCE TAKERGLKVI IAGAGGAAHL PGXVAAKTTL PVLGVPVKSS TLNGQDSLLS DATA SEQUENCE IVQXPAGIPV ATFAIGXAGA KNAALFAASI LQHTDINIAK ALAEFRAEQT DATA SEQUENCE RFVLENPDP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 V N 3.130 123.042 119.914 -0.003 0.000 2.353 3 V HA 0.365 4.485 4.120 0.000 0.000 0.264 3 V C 0.694 176.807 176.094 0.032 0.000 1.049 3 V CA 0.009 62.316 62.300 0.012 0.000 0.896 3 V CB 0.371 32.193 31.823 -0.002 0.000 1.025 3 V HN 0.961 nan 8.190 nan 0.000 0.475 4 Q N 3.073 122.906 119.800 0.055 0.000 2.280 4 Q HA 0.272 4.612 4.340 0.000 0.000 0.228 4 Q C -0.236 175.807 176.000 0.072 0.000 0.857 4 Q CA 0.167 56.000 55.803 0.051 0.000 0.939 4 Q CB 1.799 30.562 28.738 0.041 0.000 1.114 4 Q HN 0.601 nan 8.270 nan 0.000 0.514 5 V N 0.644 120.626 119.914 0.112 0.000 2.487 5 V HA 0.569 4.689 4.120 0.000 0.000 0.298 5 V C -0.040 176.163 176.094 0.182 0.000 1.028 5 V CA -0.917 61.462 62.300 0.132 0.000 0.860 5 V CB 1.676 33.569 31.823 0.117 0.000 0.991 5 V HN 0.173 nan 8.190 nan 0.000 0.427 6 G N 3.326 112.236 108.800 0.182 0.000 2.347 6 G HA2 0.553 4.513 3.960 0.000 0.000 0.314 6 G HA3 0.553 4.513 3.960 0.000 0.000 0.314 6 G C -0.797 174.212 174.900 0.183 0.000 1.126 6 G CA -0.329 44.924 45.100 0.255 0.000 0.929 6 G HN 0.545 nan 8.290 nan 0.000 0.441 7 V N 4.886 124.895 119.914 0.160 0.000 2.347 7 V HA 0.505 4.625 4.120 0.000 0.000 0.280 7 V C 0.497 176.618 176.094 0.045 0.000 1.021 7 V CA -0.473 61.880 62.300 0.088 0.000 0.847 7 V CB 0.353 32.224 31.823 0.079 0.000 0.990 7 V HN 0.740 nan 8.190 nan 0.000 0.444 11 S N -0.578 115.123 115.700 0.001 0.000 2.570 11 S HA 0.540 5.010 4.470 0.000 0.000 0.270 11 S C 0.389 175.006 174.600 0.030 0.000 1.149 11 S CA -0.255 57.950 58.200 0.007 0.000 0.837 11 S CB 2.176 65.384 63.200 0.013 0.000 1.124 11 S HN 0.073 nan 8.310 nan 0.000 0.465 12 K N 1.084 121.496 120.400 0.019 0.000 2.160 12 K HA -0.140 4.180 4.320 0.000 0.000 0.206 12 K C 2.181 178.843 176.600 0.103 0.000 1.047 12 K CA 1.891 58.201 56.287 0.039 0.000 0.930 12 K CB -0.432 32.072 32.500 0.006 0.000 0.720 12 K HN 0.781 nan 8.250 nan 0.000 0.450 13 S N 0.887 116.631 115.700 0.073 0.000 2.469 13 S HA -0.124 4.346 4.470 0.000 0.000 0.238 13 S C 1.123 175.776 174.600 0.088 0.000 0.998 13 S CA 1.190 59.436 58.200 0.076 0.000 0.957 13 S CB -0.079 63.148 63.200 0.044 0.000 0.764 13 S HN 0.183 nan 8.310 nan 0.000 0.514 14 D N 0.330 120.789 120.400 0.099 0.000 2.363 14 D HA -0.011 4.629 4.640 0.000 0.000 0.220 14 D C 1.221 177.612 176.300 0.152 0.000 0.994 14 D CA 0.220 54.277 54.000 0.095 0.000 0.890 14 D CB -0.402 40.443 40.800 0.076 0.000 0.906 14 D HN 0.642 nan 8.370 nan 0.000 0.530 15 W N 2.101 123.391 121.300 -0.016 0.000 2.374 15 W HA -0.226 4.434 4.660 -0.000 0.000 0.288 15 W C 1.931 178.441 176.519 -0.015 0.000 1.218 15 W CA 1.474 58.810 57.345 -0.015 0.000 1.245 15 W CB 0.237 29.692 29.460 -0.008 0.000 1.126 15 W HN 0.031 nan 8.180 nan 0.000 0.545 16 S N 0.055 115.698 115.700 -0.096 0.000 2.419 16 S HA -0.104 4.366 4.470 0.000 0.000 0.233 16 S C 0.960 175.414 174.600 -0.242 0.000 1.016 16 S CA 1.298 59.366 58.200 -0.220 0.000 0.974 16 S CB -0.814 62.336 63.200 -0.083 0.000 0.786 16 S HN 0.008 nan 8.310 nan 0.000 0.492 20 E N 0.893 120.862 120.200 -0.384 0.000 2.152 20 E HA -0.109 4.241 4.350 0.000 0.000 0.192 20 E C 1.750 178.222 176.600 -0.213 0.000 0.983 20 E CA 1.105 57.358 56.400 -0.244 0.000 0.818 20 E CB -0.223 29.363 29.700 -0.190 0.000 0.758 20 E HN 0.402 nan 8.360 nan 0.000 0.467 21 C N 0.696 119.861 119.300 -0.225 0.000 2.442 21 C HA -0.168 4.292 4.460 0.000 0.000 0.279 21 C C 2.999 177.823 174.990 -0.276 0.000 1.237 21 C CA 1.050 59.933 59.018 -0.225 0.000 1.722 21 C CB -1.107 26.516 27.740 -0.195 0.000 2.056 21 C HN 0.507 nan 8.230 nan 0.000 0.469 22 C N 1.020 120.132 119.300 -0.313 0.000 2.403 22 C HA -0.118 4.342 4.460 0.000 0.000 0.277 22 C C 2.208 177.060 174.990 -0.231 0.000 1.248 22 C CA 1.565 60.318 59.018 -0.441 0.000 1.762 22 C CB -1.501 26.129 27.740 -0.182 0.000 2.014 22 C HN 0.644 nan 8.230 nan 0.000 0.486 23 D N 0.768 121.078 120.400 -0.150 0.000 2.117 23 D HA -0.069 4.571 4.640 0.000 0.000 0.197 23 D C 1.939 178.193 176.300 -0.076 0.000 0.987 23 D CA 1.121 55.076 54.000 -0.076 0.000 0.829 23 D CB -0.371 40.379 40.800 -0.085 0.000 0.961 23 D HN 0.478 nan 8.370 nan 0.000 0.460 24 I N 0.450 120.941 120.570 -0.132 0.000 2.315 24 I HA -0.192 3.978 4.170 0.000 0.000 0.248 24 I C 2.351 178.384 176.117 -0.139 0.000 1.117 24 I CA 0.500 61.712 61.300 -0.148 0.000 1.404 24 I CB -0.105 37.764 38.000 -0.219 0.000 1.071 24 I HN -0.020 nan 8.210 nan 0.000 0.419 25 L N 0.305 121.429 121.223 -0.165 0.000 2.042 25 L HA -0.255 4.085 4.340 0.000 0.000 0.210 25 L C 2.216 179.108 176.870 0.037 0.000 1.076 25 L CA 1.327 56.103 54.840 -0.106 0.000 0.749 25 L CB -0.785 41.128 42.059 -0.244 0.000 0.893 25 L HN 0.264 nan 8.230 nan 0.000 0.432 26 D N 0.254 120.706 120.400 0.087 0.000 2.104 26 D HA -0.189 4.451 4.640 0.000 0.000 0.194 26 D C 1.887 178.229 176.300 0.071 0.000 0.994 26 D CA 1.439 55.525 54.000 0.143 0.000 0.830 26 D CB -0.449 40.436 40.800 0.141 0.000 0.959 26 D HN 0.439 nan 8.370 nan 0.000 0.452 27 N N -0.037 118.683 118.700 0.034 0.000 2.223 27 N HA -0.063 4.677 4.740 0.000 0.000 0.185 27 N C 1.455 176.985 175.510 0.032 0.000 1.016 27 N CA 0.321 53.393 53.050 0.036 0.000 0.863 27 N CB 0.037 38.548 38.487 0.041 0.000 0.983 27 N HN 0.147 nan 8.380 nan 0.000 0.429 28 L N -0.001 121.223 121.223 0.002 0.000 2.591 28 L HA 0.200 4.540 4.340 0.000 0.000 0.228 28 L C 0.997 177.878 176.870 0.018 0.000 1.133 28 L CA -0.206 54.633 54.840 -0.003 0.000 0.880 28 L CB -0.218 41.806 42.059 -0.058 0.000 1.033 28 L HN 0.171 nan 8.230 nan 0.000 0.450 29 G N 1.569 110.391 108.800 0.038 0.000 2.249 29 G HA2 -0.295 3.665 3.960 0.000 0.000 0.273 29 G HA3 -0.295 3.665 3.960 0.000 0.000 0.273 29 G C 0.093 175.023 174.900 0.050 0.000 1.036 29 G CA 0.046 45.172 45.100 0.044 0.000 0.824 29 G HN 0.368 nan 8.290 nan 0.000 0.504 30 I N 1.090 121.704 120.570 0.074 0.000 2.315 30 I HA 0.476 4.646 4.170 0.000 0.000 0.291 30 I C 1.261 177.480 176.117 0.169 0.000 1.006 30 I CA -0.414 60.940 61.300 0.090 0.000 1.265 30 I CB 1.487 39.526 38.000 0.065 0.000 1.387 30 I HN 0.149 nan 8.210 nan 0.000 0.475 31 G N 5.953 114.816 108.800 0.104 0.000 2.406 31 G HA2 0.378 4.338 3.960 0.000 0.000 0.251 31 G HA3 0.378 4.338 3.960 0.000 0.000 0.251 31 G C -1.034 173.950 174.900 0.139 0.000 1.271 31 G CA 0.039 45.173 45.100 0.057 0.000 0.859 31 G HN 0.672 nan 8.290 nan 0.000 0.540 32 Y N -1.013 119.304 120.300 0.028 0.000 2.638 32 Y HA 0.709 5.259 4.550 -0.000 0.000 0.335 32 Y C -0.483 175.446 175.900 0.048 0.000 1.155 32 Y CA -1.649 56.476 58.100 0.042 0.000 1.046 32 Y CB 1.158 39.646 38.460 0.047 0.000 1.303 32 Y HN 0.705 nan 8.280 nan 0.000 0.460 33 E N 1.071 121.383 120.200 0.187 0.000 2.277 33 E HA 0.744 5.094 4.350 0.000 0.000 0.266 33 E C -1.310 175.452 176.600 0.270 0.000 0.901 33 E CA -1.135 55.345 56.400 0.133 0.000 0.782 33 E CB 2.444 32.209 29.700 0.107 0.000 1.228 33 E HN 0.992 nan 8.360 nan 0.000 0.424 34 C N 0.147 119.554 119.300 0.178 0.000 2.482 34 C HA 0.855 5.315 4.460 0.000 0.000 0.317 34 C C -0.566 174.427 174.990 0.005 0.000 1.197 34 C CA -0.638 58.462 59.018 0.135 0.000 1.432 34 C CB 0.447 28.297 27.740 0.182 0.000 2.062 34 C HN 1.058 nan 8.230 nan 0.000 0.471 35 E N 1.440 121.618 120.200 -0.037 0.000 2.392 35 E HA 0.617 4.967 4.350 0.000 0.000 0.279 35 E C -1.636 174.897 176.600 -0.113 0.000 0.964 35 E CA -0.583 55.764 56.400 -0.089 0.000 0.777 35 E CB 2.382 32.029 29.700 -0.088 0.000 1.249 35 E HN 0.681 nan 8.360 nan 0.000 0.449 36 V N 2.975 122.825 119.914 -0.106 0.000 2.406 36 V HA 0.379 4.499 4.120 0.000 0.000 0.272 36 V C -0.520 175.514 176.094 -0.100 0.000 1.043 36 V CA -0.482 61.765 62.300 -0.089 0.000 0.915 36 V CB 1.118 32.898 31.823 -0.071 0.000 0.988 36 V HN 0.437 nan 8.190 nan 0.000 0.466 37 V N 4.151 123.996 119.914 -0.115 0.000 2.462 37 V HA 0.338 4.458 4.120 0.000 0.000 0.288 37 V C 0.042 176.082 176.094 -0.089 0.000 1.020 37 V CA -0.287 61.942 62.300 -0.119 0.000 0.857 37 V CB 1.889 33.581 31.823 -0.218 0.000 1.013 37 V HN 0.850 nan 8.190 nan 0.000 0.431 38 S N 3.631 119.291 115.700 -0.066 0.000 2.475 38 S HA 0.586 5.056 4.470 0.000 0.000 0.281 38 S C 1.333 175.871 174.600 -0.104 0.000 1.198 38 S CA 0.187 58.341 58.200 -0.077 0.000 1.063 38 S CB 1.627 64.802 63.200 -0.041 0.000 0.972 38 S HN 0.975 nan 8.310 nan 0.000 0.486 39 A N 4.220 126.916 122.820 -0.207 0.000 1.933 39 A HA -0.058 4.262 4.320 0.000 0.000 0.218 39 A C 1.554 178.997 177.584 -0.235 0.000 1.175 39 A CA 1.767 53.649 52.037 -0.258 0.000 0.628 39 A CB -0.910 17.834 19.000 -0.427 0.000 0.814 39 A HN 1.023 nan 8.150 nan 0.000 0.444 40 H N -1.844 117.230 119.070 0.007 0.000 2.486 40 H HA 0.179 4.735 4.556 0.000 0.000 0.287 40 H C 2.203 177.522 175.328 -0.015 0.000 1.010 40 H CA 0.629 56.675 56.048 -0.004 0.000 1.324 40 H CB 0.186 29.936 29.762 -0.020 0.000 1.446 40 H HN 0.332 nan 8.280 nan 0.000 0.537 41 R N 0.542 121.087 120.500 0.075 0.000 2.210 41 R HA 0.041 4.381 4.340 0.000 0.000 0.203 41 R C 0.381 176.685 176.300 0.007 0.000 1.010 41 R CA 1.385 57.505 56.100 0.034 0.000 1.008 41 R CB 0.531 30.845 30.300 0.023 0.000 0.923 41 R HN 0.241 nan 8.270 nan 0.000 0.469 42 T N -2.136 112.413 114.554 -0.007 0.000 3.732 42 T HA 0.242 4.592 4.350 0.000 0.000 0.234 42 T C -2.180 172.508 174.700 -0.021 0.000 1.146 42 T CA -1.375 60.717 62.100 -0.013 0.000 1.454 42 T CB 1.222 70.084 68.868 -0.010 0.000 0.910 42 T HN -0.139 nan 8.240 nan 0.000 0.640 43 P HA -0.060 nan 4.420 nan 0.000 0.217 43 P C 0.901 178.122 177.300 -0.132 0.000 1.150 43 P CA 1.074 64.115 63.100 -0.098 0.000 0.832 43 P CB 0.287 31.900 31.700 -0.145 0.000 0.787 44 D N 0.201 120.540 120.400 -0.103 0.000 2.117 44 D HA -0.098 4.542 4.640 0.000 0.000 0.198 44 D C 1.308 177.639 176.300 0.051 0.000 0.982 44 D CA 0.859 54.825 54.000 -0.058 0.000 0.828 44 D CB -0.225 40.550 40.800 -0.042 0.000 0.967 44 D HN 0.285 nan 8.370 nan 0.000 0.464 48 D N -0.135 120.424 120.400 0.264 0.000 2.097 48 D HA -0.235 4.405 4.640 0.000 0.000 0.195 48 D C 2.179 178.554 176.300 0.126 0.000 0.989 48 D CA 1.909 56.004 54.000 0.157 0.000 0.827 48 D CB -0.165 40.712 40.800 0.127 0.000 0.966 48 D HN 0.298 nan 8.370 nan 0.000 0.456 49 Y N 0.717 121.057 120.300 0.067 0.000 2.128 49 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 49 Y C 2.172 178.092 175.900 0.032 0.000 1.154 49 Y CA 2.155 60.282 58.100 0.045 0.000 1.149 49 Y CB -0.672 37.815 38.460 0.046 0.000 0.976 49 Y HN 0.067 nan 8.280 nan 0.000 0.505 50 A N 0.111 123.056 122.820 0.208 0.000 1.877 50 A HA -0.209 4.111 4.320 0.000 0.000 0.216 50 A C 2.072 179.639 177.584 -0.028 0.000 1.186 50 A CA 1.878 53.971 52.037 0.093 0.000 0.620 50 A CB -0.833 18.206 19.000 0.064 0.000 0.822 50 A HN 0.620 nan 8.150 nan 0.000 0.443 51 E N -0.782 119.401 120.200 -0.028 0.000 2.118 51 E HA -0.170 4.180 4.350 0.000 0.000 0.195 51 E C 1.969 178.533 176.600 -0.059 0.000 0.992 51 E CA 1.790 58.163 56.400 -0.046 0.000 0.804 51 E CB -0.214 29.478 29.700 -0.015 0.000 0.741 51 E HN 0.839 nan 8.360 nan 0.000 0.458 52 T N -2.659 111.843 114.554 -0.087 0.000 3.069 52 T HA 0.381 4.731 4.350 0.000 0.000 0.252 52 T C 1.788 176.396 174.700 -0.152 0.000 1.053 52 T CA 0.301 62.339 62.100 -0.104 0.000 0.964 52 T CB 0.483 69.291 68.868 -0.099 0.000 1.005 52 T HN 0.124 nan 8.240 nan 0.000 0.532 53 A N 2.701 125.399 122.820 -0.204 0.000 1.873 53 A HA -0.151 4.169 4.320 0.000 0.000 0.218 53 A C 2.370 179.887 177.584 -0.112 0.000 1.193 53 A CA 2.054 53.958 52.037 -0.221 0.000 0.629 53 A CB -0.796 18.094 19.000 -0.183 0.000 0.826 53 A HN 0.549 nan 8.150 nan 0.000 0.447 54 K N -0.790 119.568 120.400 -0.071 0.000 2.057 54 K HA -0.158 4.162 4.320 0.000 0.000 0.207 54 K C 1.782 178.357 176.600 -0.041 0.000 1.049 54 K CA 1.473 57.736 56.287 -0.040 0.000 0.931 54 K CB -0.118 32.366 32.500 -0.027 0.000 0.714 54 K HN 0.427 nan 8.250 nan 0.000 0.440 55 E N 0.329 120.500 120.200 -0.049 0.000 2.347 55 E HA -0.120 4.230 4.350 0.000 0.000 0.196 55 E C 1.592 178.165 176.600 -0.046 0.000 1.008 55 E CA 0.722 57.097 56.400 -0.041 0.000 0.852 55 E CB 0.125 29.802 29.700 -0.038 0.000 0.783 55 E HN 0.301 nan 8.360 nan 0.000 0.505 56 R N -0.598 119.863 120.500 -0.065 0.000 2.310 56 R HA 0.067 4.407 4.340 0.000 0.000 0.202 56 R C 1.150 177.424 176.300 -0.044 0.000 0.933 56 R CA 0.554 56.616 56.100 -0.063 0.000 1.054 56 R CB 0.424 30.664 30.300 -0.099 0.000 0.985 56 R HN 0.193 nan 8.270 nan 0.000 0.489 57 G N 0.774 109.553 108.800 -0.035 0.000 2.176 57 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 57 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 57 G C 0.137 175.031 174.900 -0.009 0.000 0.986 57 G CA -0.457 44.632 45.100 -0.019 0.000 0.643 57 G HN 0.135 nan 8.290 nan 0.000 0.522 58 L N 0.032 121.246 121.223 -0.016 0.000 2.439 58 L HA 0.370 4.710 4.340 0.000 0.000 0.269 58 L C 1.605 178.484 176.870 0.015 0.000 1.179 58 L CA 0.101 54.946 54.840 0.007 0.000 0.828 58 L CB 0.824 42.884 42.059 0.002 0.000 1.106 58 L HN 0.087 nan 8.230 nan 0.000 0.467 59 K N 1.387 121.806 120.400 0.032 0.000 2.399 59 K HA 0.286 4.606 4.320 0.000 0.000 0.196 59 K C -0.602 176.028 176.600 0.050 0.000 1.103 59 K CA 0.252 56.560 56.287 0.034 0.000 0.986 59 K CB 1.190 33.709 32.500 0.032 0.000 0.952 59 K HN 0.355 nan 8.250 nan 0.000 0.541 60 V N 1.929 121.881 119.914 0.065 0.000 2.932 60 V HA 0.395 4.515 4.120 0.000 0.000 0.307 60 V C -1.023 175.131 176.094 0.099 0.000 1.147 60 V CA -0.860 61.491 62.300 0.085 0.000 0.951 60 V CB 2.476 34.352 31.823 0.089 0.000 1.031 60 V HN 0.037 nan 8.190 nan 0.000 0.426 61 I N 4.479 125.116 120.570 0.111 0.000 2.404 61 I HA 0.538 4.708 4.170 0.000 0.000 0.293 61 I C -0.821 175.356 176.117 0.100 0.000 0.992 61 I CA -0.472 60.905 61.300 0.129 0.000 1.149 61 I CB 1.909 40.005 38.000 0.159 0.000 1.315 61 I HN 0.425 nan 8.210 nan 0.000 0.446 62 I N 5.820 126.437 120.570 0.078 0.000 2.355 62 I HA 0.539 4.709 4.170 0.000 0.000 0.288 62 I C -0.034 176.104 176.117 0.035 0.000 0.999 62 I CA -0.375 60.951 61.300 0.043 0.000 1.163 62 I CB 1.599 39.596 38.000 -0.006 0.000 1.316 62 I HN 0.586 nan 8.210 nan 0.000 0.454 63 A N 4.924 127.767 122.820 0.038 0.000 2.304 63 A HA 0.827 5.147 4.320 0.000 0.000 0.314 63 A C -0.042 177.556 177.584 0.024 0.000 1.187 63 A CA -0.518 51.532 52.037 0.022 0.000 0.810 63 A CB 1.182 20.197 19.000 0.024 0.000 1.183 63 A HN 0.781 nan 8.150 nan 0.000 0.487 64 G N 0.614 109.423 108.800 0.015 0.000 2.415 64 G HA2 0.786 4.746 3.960 0.000 0.000 0.327 64 G HA3 0.786 4.746 3.960 0.000 0.000 0.327 64 G C -0.411 174.496 174.900 0.012 0.000 1.182 64 G CA 0.130 45.241 45.100 0.018 0.000 0.924 64 G HN 1.699 nan 8.290 nan 0.000 0.470 65 A N 0.738 123.566 122.820 0.013 0.000 2.610 65 A HA 0.951 5.271 4.320 0.000 0.000 0.291 65 A C -0.077 177.513 177.584 0.011 0.000 1.086 65 A CA -0.104 51.936 52.037 0.006 0.000 0.677 65 A CB 1.408 20.404 19.000 -0.008 0.000 1.278 65 A HN 1.645 nan 8.150 nan 0.000 0.414 66 G N -1.064 107.740 108.800 0.006 0.000 2.537 66 G HA2 0.746 4.706 3.960 0.000 0.000 0.323 66 G HA3 0.746 4.706 3.960 0.000 0.000 0.323 66 G C 0.698 175.600 174.900 0.003 0.000 1.207 66 G CA 0.205 45.310 45.100 0.007 0.000 0.976 66 G HN 2.429 nan 8.290 nan 0.000 0.487 67 G N -0.097 108.705 108.800 0.004 0.000 2.531 67 G HA2 0.219 4.179 3.960 0.000 0.000 0.274 67 G HA3 0.219 4.179 3.960 0.000 0.000 0.274 67 G C 0.818 175.716 174.900 -0.002 0.000 1.159 67 G CA 0.515 45.613 45.100 -0.003 0.000 0.969 67 G HN 2.107 nan 8.290 nan 0.000 0.554 68 A N 0.673 123.472 122.820 -0.034 0.000 2.797 68 A HA 0.697 5.017 4.320 0.000 0.000 0.296 68 A C 0.790 178.281 177.584 -0.154 0.000 1.580 68 A CA 1.409 53.410 52.037 -0.060 0.000 1.277 68 A CB -0.740 18.180 19.000 -0.134 0.000 1.101 68 A HN 2.341 nan 8.150 nan 0.000 0.562 69 A N 2.563 125.399 122.820 0.028 0.000 2.506 69 A HA 0.472 4.792 4.320 0.000 0.000 0.320 69 A C 0.470 178.172 177.584 0.196 0.000 1.424 69 A CA -0.400 51.665 52.037 0.046 0.000 1.044 69 A CB -0.532 18.497 19.000 0.048 0.000 1.140 69 A HN 0.927 nan 8.150 nan 0.000 0.538 70 H N 2.006 121.102 119.070 0.043 0.000 2.592 70 H HA 0.010 4.566 4.556 0.000 0.000 0.265 70 H C 1.721 177.036 175.328 -0.021 0.000 0.955 70 H CA 0.158 56.222 56.048 0.027 0.000 1.175 70 H CB 0.456 30.267 29.762 0.081 0.000 1.433 70 H HN 0.635 nan 8.280 nan 0.000 0.537 71 L N 2.509 123.760 121.223 0.047 0.000 1.989 71 L HA -0.076 4.264 4.340 0.000 0.000 0.211 71 L C -0.921 175.974 176.870 0.041 0.000 1.071 71 L CA 1.804 56.650 54.840 0.010 0.000 0.749 71 L CB -0.867 41.170 42.059 -0.036 0.000 0.890 71 L HN 0.077 nan 8.230 nan 0.000 0.431 72 P HA -0.053 nan 4.420 nan 0.000 0.215 72 P C 0.822 178.150 177.300 0.046 0.000 1.157 72 P CA 1.441 64.569 63.100 0.047 0.000 0.868 72 P CB -0.436 31.292 31.700 0.046 0.000 0.788 76 A N 0.610 123.438 122.820 0.013 0.000 1.978 76 A HA -0.032 4.288 4.320 0.000 0.000 0.220 76 A C 2.131 179.695 177.584 -0.032 0.000 1.170 76 A CA 2.691 54.729 52.037 0.001 0.000 0.636 76 A CB -0.547 18.459 19.000 0.010 0.000 0.810 76 A HN 1.036 nan 8.150 nan 0.000 0.448 77 A N -1.362 121.425 122.820 -0.054 0.000 2.067 77 A HA -0.051 4.269 4.320 0.000 0.000 0.219 77 A C 1.862 179.351 177.584 -0.159 0.000 1.158 77 A CA 1.581 53.563 52.037 -0.091 0.000 0.661 77 A CB -0.082 18.867 19.000 -0.086 0.000 0.801 77 A HN 0.281 nan 8.150 nan 0.000 0.452 78 K N -1.065 119.218 120.400 -0.195 0.000 2.402 78 K HA 0.151 4.471 4.320 0.000 0.000 0.204 78 K C -0.075 176.445 176.600 -0.133 0.000 1.056 78 K CA 0.305 56.439 56.287 -0.255 0.000 1.069 78 K CB 0.602 32.822 32.500 -0.467 0.000 0.888 78 K HN 0.326 nan 8.250 nan 0.000 0.546 79 T N 0.085 114.595 114.554 -0.074 0.000 2.900 79 T HA 0.194 4.544 4.350 0.000 0.000 0.295 79 T C 0.787 175.472 174.700 -0.024 0.000 1.044 79 T CA -0.380 61.697 62.100 -0.039 0.000 0.995 79 T CB 1.572 70.435 68.868 -0.008 0.000 1.072 79 T HN 0.179 nan 8.240 nan 0.000 0.473 80 T N 2.204 116.747 114.554 -0.018 0.000 3.129 80 T HA 0.326 4.676 4.350 0.000 0.000 0.251 80 T C 0.988 175.693 174.700 0.009 0.000 1.117 80 T CA -0.087 62.009 62.100 -0.006 0.000 1.034 80 T CB -0.436 68.427 68.868 -0.007 0.000 0.968 80 T HN 0.438 nan 8.240 nan 0.000 0.526 81 L N 2.286 123.517 121.223 0.014 0.000 2.473 81 L HA 0.314 4.654 4.340 0.000 0.000 0.268 81 L C -1.872 175.027 176.870 0.048 0.000 1.215 81 L CA -2.201 52.658 54.840 0.031 0.000 0.823 81 L CB -0.017 42.063 42.059 0.036 0.000 1.099 81 L HN 0.034 nan 8.230 nan 0.000 0.483 82 P HA 0.070 nan 4.420 nan 0.000 0.267 82 P C -0.867 176.495 177.300 0.103 0.000 1.209 82 P CA -0.012 63.145 63.100 0.096 0.000 0.763 82 P CB 0.769 32.550 31.700 0.136 0.000 0.816 83 V N 5.231 125.201 119.914 0.093 0.000 2.417 83 V HA 0.322 4.442 4.120 0.000 0.000 0.291 83 V C 0.434 176.592 176.094 0.107 0.000 1.024 83 V CA -0.673 61.683 62.300 0.093 0.000 0.861 83 V CB 1.512 33.376 31.823 0.067 0.000 0.985 83 V HN 0.352 nan 8.190 nan 0.000 0.436 84 L N 4.325 125.627 121.223 0.132 0.000 2.295 84 L HA 0.752 5.092 4.340 0.000 0.000 0.285 84 L C 0.664 177.624 176.870 0.150 0.000 1.035 84 L CA -0.333 54.623 54.840 0.194 0.000 0.806 84 L CB 1.592 43.762 42.059 0.184 0.000 1.214 84 L HN 0.752 nan 8.230 nan 0.000 0.426 85 G N 2.404 111.306 108.800 0.171 0.000 2.416 85 G HA2 0.564 4.524 3.960 0.000 0.000 0.324 85 G HA3 0.564 4.524 3.960 0.000 0.000 0.324 85 G C -0.926 174.065 174.900 0.152 0.000 1.194 85 G CA -0.312 44.856 45.100 0.113 0.000 0.922 85 G HN 0.301 nan 8.290 nan 0.000 0.467 86 V N 4.410 124.379 119.914 0.093 0.000 2.350 86 V HA 0.336 4.456 4.120 0.000 0.000 0.285 86 V C -2.206 173.915 176.094 0.046 0.000 1.014 86 V CA -1.693 60.653 62.300 0.077 0.000 0.831 86 V CB 2.006 33.846 31.823 0.028 0.000 1.000 86 V HN 0.603 nan 8.190 nan 0.000 0.433 87 P HA 0.232 nan 4.420 nan 0.000 0.281 87 P C -0.288 177.022 177.300 0.018 0.000 1.286 87 P CA -0.058 63.058 63.100 0.027 0.000 0.772 87 P CB 0.914 32.627 31.700 0.021 0.000 0.862 88 V N 4.598 124.521 119.914 0.014 0.000 2.686 88 V HA 0.092 4.212 4.120 0.000 0.000 0.295 88 V C 1.073 177.170 176.094 0.005 0.000 1.055 88 V CA -0.330 61.974 62.300 0.007 0.000 1.050 88 V CB 0.564 32.393 31.823 0.009 0.000 0.984 88 V HN 0.468 nan 8.190 nan 0.000 0.482 89 K N 3.663 124.063 120.400 0.001 0.000 2.336 89 K HA 0.151 4.471 4.320 0.000 0.000 0.290 89 K C 0.436 177.037 176.600 0.001 0.000 1.067 89 K CA -0.160 56.128 56.287 0.000 0.000 0.962 89 K CB 0.205 32.702 32.500 -0.004 0.000 1.008 89 K HN 0.906 nan 8.250 nan 0.000 0.467 90 S N 2.243 117.945 115.700 0.003 0.000 2.565 90 S HA 0.004 4.474 4.470 0.000 0.000 0.276 90 S C 1.314 175.916 174.600 0.002 0.000 1.326 90 S CA -0.281 57.920 58.200 0.003 0.000 1.045 90 S CB 1.641 64.843 63.200 0.003 0.000 0.918 90 S HN 0.678 nan 8.310 nan 0.000 0.505 91 S N 1.936 117.637 115.700 0.002 0.000 2.382 91 S HA -0.185 4.285 4.470 0.000 0.000 0.228 91 S C 1.907 176.508 174.600 0.001 0.000 1.027 91 S CA 1.381 59.582 58.200 0.001 0.000 0.991 91 S CB -1.598 61.603 63.200 0.002 0.000 0.823 91 S HN 1.011 nan 8.310 nan 0.000 0.469 92 T N 0.482 115.036 114.554 0.001 0.000 2.735 92 T HA 0.214 4.564 4.350 0.000 0.000 0.256 92 T C 1.519 176.220 174.700 0.001 0.000 1.042 92 T CA 0.680 62.780 62.100 0.000 0.000 1.147 92 T CB -0.619 68.248 68.868 -0.001 0.000 0.865 92 T HN 0.386 nan 8.240 nan 0.000 0.421 93 L N 1.177 122.401 121.223 0.001 0.000 2.818 93 L HA 0.382 4.722 4.340 0.000 0.000 0.243 93 L C 0.004 176.875 176.870 0.002 0.000 1.185 93 L CA -0.299 54.542 54.840 0.002 0.000 0.988 93 L CB -0.352 41.709 42.059 0.003 0.000 1.292 93 L HN 0.261 nan 8.230 nan 0.000 0.519 94 N N 1.266 119.967 118.700 0.002 0.000 2.725 94 N HA -0.215 4.525 4.740 0.000 0.000 0.249 94 N C 1.137 176.649 175.510 0.003 0.000 1.103 94 N CA 1.079 54.130 53.050 0.002 0.000 0.707 94 N CB -1.275 37.212 38.487 0.001 0.000 1.043 94 N HN 0.657 nan 8.380 nan 0.000 0.553 95 G N -0.877 107.925 108.800 0.004 0.000 2.162 95 G HA2 -0.400 3.560 3.960 0.000 0.000 0.260 95 G HA3 -0.400 3.560 3.960 0.000 0.000 0.260 95 G C 0.859 175.763 174.900 0.007 0.000 0.976 95 G CA 0.875 45.979 45.100 0.006 0.000 0.655 95 G HN 0.551 nan 8.290 nan 0.000 0.533 96 Q N 0.070 119.873 119.800 0.006 0.000 2.119 96 Q HA -0.026 4.314 4.340 0.000 0.000 0.201 96 Q C 2.386 178.392 176.000 0.009 0.000 0.972 96 Q CA 1.690 57.497 55.803 0.005 0.000 0.847 96 Q CB -0.161 28.579 28.738 0.004 0.000 0.903 96 Q HN 0.761 nan 8.270 nan 0.000 0.433 97 D N 0.266 120.673 120.400 0.012 0.000 2.092 97 D HA -0.155 4.485 4.640 0.000 0.000 0.193 97 D C 1.771 178.086 176.300 0.026 0.000 0.994 97 D CA 1.736 55.747 54.000 0.019 0.000 0.828 97 D CB -0.670 40.140 40.800 0.016 0.000 0.963 97 D HN -0.012 nan 8.370 nan 0.000 0.450 98 S N 0.399 116.112 115.700 0.021 0.000 2.359 98 S HA -0.145 4.325 4.470 0.000 0.000 0.224 98 S C 1.852 176.468 174.600 0.025 0.000 1.035 98 S CA 1.040 59.255 58.200 0.025 0.000 1.018 98 S CB -0.566 62.645 63.200 0.018 0.000 0.876 98 S HN 0.269 nan 8.310 nan 0.000 0.448 99 L N 1.847 123.079 121.223 0.015 0.000 2.017 99 L HA 0.001 4.341 4.340 0.000 0.000 0.208 99 L C 2.024 178.897 176.870 0.005 0.000 1.073 99 L CA 1.666 56.509 54.840 0.005 0.000 0.745 99 L CB -0.684 41.374 42.059 -0.002 0.000 0.894 99 L HN 0.283 nan 8.230 nan 0.000 0.432 100 L N -1.243 119.986 121.223 0.011 0.000 2.093 100 L HA -0.142 4.198 4.340 0.000 0.000 0.208 100 L C 2.388 179.273 176.870 0.025 0.000 1.085 100 L CA 1.170 56.017 54.840 0.011 0.000 0.755 100 L CB -0.641 41.425 42.059 0.013 0.000 0.904 100 L HN 0.224 nan 8.230 nan 0.000 0.435 101 S N -0.191 115.538 115.700 0.048 0.000 2.442 101 S HA -0.046 4.424 4.470 0.000 0.000 0.236 101 S C 1.830 176.473 174.600 0.073 0.000 1.007 101 S CA 1.073 59.324 58.200 0.086 0.000 0.965 101 S CB -0.036 63.245 63.200 0.134 0.000 0.773 101 S HN 0.325 nan 8.310 nan 0.000 0.504 102 I N -0.809 119.786 120.570 0.042 0.000 2.947 102 I HA 0.082 4.252 4.170 0.000 0.000 0.263 102 I C 2.084 178.198 176.117 -0.004 0.000 1.130 102 I CA 0.355 61.671 61.300 0.027 0.000 1.448 102 I CB -0.067 37.946 38.000 0.022 0.000 1.222 102 I HN 0.108 nan 8.210 nan 0.000 0.453 103 V N 0.697 120.600 119.914 -0.020 0.000 2.719 103 V HA -0.039 4.081 4.120 0.000 0.000 0.252 103 V C 1.333 177.405 176.094 -0.037 0.000 1.065 103 V CA 1.093 63.365 62.300 -0.047 0.000 1.086 103 V CB -0.173 31.612 31.823 -0.063 0.000 0.700 103 V HN 0.279 nan 8.190 nan 0.000 0.467 107 A N 0.226 123.038 122.820 -0.013 0.000 2.546 107 A HA 0.489 4.809 4.320 0.000 0.000 0.243 107 A C 1.222 178.800 177.584 -0.011 0.000 1.063 107 A CA 1.576 53.606 52.037 -0.012 0.000 0.757 107 A CB -0.709 18.285 19.000 -0.010 0.000 0.991 107 A HN 1.396 nan 8.150 nan 0.000 0.503 108 G N 0.986 109.779 108.800 -0.011 0.000 2.905 108 G HA2 -0.070 3.890 3.960 0.000 0.000 0.196 108 G HA3 -0.070 3.890 3.960 0.000 0.000 0.196 108 G C -0.117 174.776 174.900 -0.011 0.000 1.044 108 G CA 0.063 45.157 45.100 -0.010 0.000 0.778 108 G HN 0.820 nan 8.290 nan 0.000 0.474 109 I N 3.146 123.709 120.570 -0.012 0.000 2.493 109 I HA 0.372 4.542 4.170 0.000 0.000 0.279 109 I C -2.414 173.696 176.117 -0.011 0.000 1.045 109 I CA -1.857 59.435 61.300 -0.012 0.000 1.106 109 I CB 1.085 39.076 38.000 -0.016 0.000 1.216 109 I HN 0.003 nan 8.210 nan 0.000 0.459 110 P HA 0.468 nan 4.420 nan 0.000 0.282 110 P C -0.665 176.629 177.300 -0.009 0.000 1.249 110 P CA -0.445 62.647 63.100 -0.013 0.000 0.806 110 P CB 1.943 33.638 31.700 -0.008 0.000 0.984 111 V N 1.522 121.422 119.914 -0.024 0.000 2.525 111 V HA 0.515 4.635 4.120 0.000 0.000 0.299 111 V C 0.115 176.164 176.094 -0.075 0.000 1.034 111 V CA -1.005 61.281 62.300 -0.023 0.000 0.863 111 V CB 1.544 33.362 31.823 -0.008 0.000 0.999 111 V HN 0.782 nan 8.190 nan 0.000 0.423 112 A N 3.843 126.612 122.820 -0.086 0.000 2.396 112 A HA 0.611 4.931 4.320 0.000 0.000 0.279 112 A C 0.466 177.832 177.584 -0.363 0.000 1.165 112 A CA 0.085 51.967 52.037 -0.259 0.000 0.824 112 A CB -0.115 18.726 19.000 -0.264 0.000 1.100 112 A HN 0.762 nan 8.150 nan 0.000 0.516 113 T N 2.976 117.212 114.554 -0.530 0.000 2.859 113 T HA 0.650 5.000 4.350 0.000 0.000 0.281 113 T C -0.486 173.724 174.700 -0.816 0.000 1.005 113 T CA 0.081 61.921 62.100 -0.432 0.000 1.025 113 T CB 0.572 69.309 68.868 -0.218 0.000 0.977 113 T HN 0.385 nan 8.240 nan 0.000 0.458 114 F N 0.583 120.466 119.950 -0.111 0.000 2.671 114 F HA 0.718 5.245 4.527 -0.000 0.000 0.373 114 F C 0.880 176.644 175.800 -0.060 0.000 1.122 114 F CA -1.454 56.488 58.000 -0.097 0.000 1.082 114 F CB 0.582 39.520 39.000 -0.102 0.000 1.399 114 F HN 0.617 nan 8.300 nan 0.000 0.509 115 A N 0.646 123.554 122.820 0.147 0.000 2.507 115 A HA 0.310 4.630 4.320 0.000 0.000 0.235 115 A C -0.075 177.540 177.584 0.052 0.000 1.070 115 A CA -0.283 51.794 52.037 0.066 0.000 0.768 115 A CB -0.394 18.641 19.000 0.058 0.000 1.011 115 A HN 0.588 nan 8.150 nan 0.000 0.502 116 I N 1.636 122.222 120.570 0.026 0.000 2.710 116 I HA 0.357 4.527 4.170 0.000 0.000 0.286 116 I C 1.276 177.400 176.117 0.012 0.000 1.181 116 I CA 1.693 63.004 61.300 0.017 0.000 1.430 116 I CB -0.365 37.641 38.000 0.009 0.000 1.367 116 I HN 1.174 nan 8.210 nan 0.000 0.577 120 G N 0.427 109.239 108.800 0.020 0.000 2.421 120 G HA2 0.208 4.168 3.960 0.000 0.000 0.217 120 G HA3 0.208 4.168 3.960 0.000 0.000 0.217 120 G C 1.608 176.476 174.900 -0.054 0.000 1.143 120 G CA 1.662 46.795 45.100 0.056 0.000 0.784 120 G HN 1.195 nan 8.290 nan 0.000 0.541 121 A N 1.141 123.919 122.820 -0.070 0.000 1.877 121 A HA -0.010 4.310 4.320 0.000 0.000 0.216 121 A C 2.297 179.780 177.584 -0.168 0.000 1.186 121 A CA 1.959 53.925 52.037 -0.119 0.000 0.620 121 A CB -0.372 18.561 19.000 -0.113 0.000 0.822 121 A HN 0.362 nan 8.150 nan 0.000 0.443 122 K N -0.398 119.918 120.400 -0.139 0.000 2.032 122 K HA -0.143 4.177 4.320 0.000 0.000 0.209 122 K C 1.812 178.298 176.600 -0.190 0.000 1.048 122 K CA 1.508 57.706 56.287 -0.148 0.000 0.927 122 K CB -0.259 32.188 32.500 -0.088 0.000 0.712 122 K HN 0.357 nan 8.250 nan 0.000 0.441 123 N N 0.780 119.375 118.700 -0.175 0.000 2.244 123 N HA -0.102 4.638 4.740 0.000 0.000 0.183 123 N C 1.637 176.813 175.510 -0.556 0.000 1.016 123 N CA 1.199 54.116 53.050 -0.222 0.000 0.866 123 N CB -0.293 38.174 38.487 -0.032 0.000 0.980 123 N HN 0.203 nan 8.380 nan 0.000 0.430 124 A N 0.885 123.238 122.820 -0.777 0.000 1.908 124 A HA -0.049 4.271 4.320 0.000 0.000 0.218 124 A C 2.351 179.697 177.584 -0.395 0.000 1.181 124 A CA 1.990 53.489 52.037 -0.896 0.000 0.627 124 A CB -0.846 17.799 19.000 -0.593 0.000 0.818 124 A HN 0.314 nan 8.150 nan 0.000 0.445 125 A N -0.328 122.316 122.820 -0.293 0.000 1.877 125 A HA -0.037 4.283 4.320 0.000 0.000 0.216 125 A C 2.167 179.630 177.584 -0.201 0.000 1.186 125 A CA 1.521 53.425 52.037 -0.222 0.000 0.620 125 A CB -0.606 18.252 19.000 -0.237 0.000 0.822 125 A HN 0.473 nan 8.150 nan 0.000 0.443 126 L N -2.348 118.737 121.223 -0.230 0.000 2.141 126 L HA -0.110 4.230 4.340 0.000 0.000 0.209 126 L C 2.438 179.255 176.870 -0.088 0.000 1.094 126 L CA 1.287 55.999 54.840 -0.214 0.000 0.763 126 L CB -0.421 41.502 42.059 -0.228 0.000 0.908 126 L HN 0.502 nan 8.230 nan 0.000 0.437 127 F N 0.575 120.396 119.950 -0.216 0.000 2.206 127 F HA -0.121 4.406 4.527 0.000 0.000 0.298 127 F C 2.437 178.193 175.800 -0.074 0.000 1.090 127 F CA 0.985 58.922 58.000 -0.105 0.000 1.323 127 F CB -0.083 38.861 39.000 -0.092 0.000 1.028 127 F HN -0.014 nan 8.300 nan 0.000 0.492 128 A N 0.404 123.255 122.820 0.050 0.000 1.940 128 A HA -0.129 4.191 4.320 0.000 0.000 0.219 128 A C 2.394 179.929 177.584 -0.081 0.000 1.176 128 A CA 1.758 53.795 52.037 0.000 0.000 0.631 128 A CB -1.500 17.498 19.000 -0.003 0.000 0.814 128 A HN 0.462 nan 8.150 nan 0.000 0.446 129 A N 0.338 123.094 122.820 -0.106 0.000 1.902 129 A HA -0.112 4.208 4.320 0.000 0.000 0.217 129 A C 2.516 180.026 177.584 -0.123 0.000 1.181 129 A CA 2.388 54.362 52.037 -0.104 0.000 0.623 129 A CB -1.033 17.895 19.000 -0.120 0.000 0.818 129 A HN 1.093 nan 8.150 nan 0.000 0.443 130 S N -0.175 115.409 115.700 -0.194 0.000 2.419 130 S HA -0.093 4.377 4.470 0.000 0.000 0.233 130 S C 1.821 176.269 174.600 -0.254 0.000 1.016 130 S CA 1.383 59.443 58.200 -0.235 0.000 0.974 130 S CB -0.673 62.333 63.200 -0.323 0.000 0.786 130 S HN 0.492 nan 8.310 nan 0.000 0.492 131 I N 0.940 121.343 120.570 -0.279 0.000 2.333 131 I HA -0.031 4.139 4.170 0.000 0.000 0.246 131 I C 2.180 178.264 176.117 -0.056 0.000 1.106 131 I CA 1.024 62.223 61.300 -0.169 0.000 1.411 131 I CB -0.253 37.677 38.000 -0.117 0.000 1.082 131 I HN 0.275 nan 8.210 nan 0.000 0.420 132 L N 0.634 121.830 121.223 -0.045 0.000 2.395 132 L HA -0.137 4.203 4.340 0.000 0.000 0.218 132 L C 2.620 179.492 176.870 0.003 0.000 1.130 132 L CA 0.597 55.433 54.840 -0.007 0.000 0.826 132 L CB -0.565 41.489 42.059 -0.009 0.000 0.941 132 L HN 0.394 nan 8.230 nan 0.000 0.451 133 Q N -0.628 119.169 119.800 -0.005 0.000 2.226 133 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 133 Q C 2.064 178.087 176.000 0.038 0.000 0.975 133 Q CA 1.557 57.363 55.803 0.006 0.000 0.866 133 Q CB -0.591 28.144 28.738 -0.004 0.000 0.915 133 Q HN 0.568 nan 8.270 nan 0.000 0.440 134 H N 1.256 120.302 119.070 -0.040 0.000 2.353 134 H HA -0.092 4.464 4.556 0.000 0.000 0.300 134 H C 1.154 176.470 175.328 -0.020 0.000 1.090 134 H CA 1.927 57.958 56.048 -0.029 0.000 1.327 134 H CB 0.366 30.109 29.762 -0.032 0.000 1.383 134 H HN 0.582 nan 8.280 nan 0.000 0.508 135 T N -2.421 112.084 114.554 -0.082 0.000 3.105 135 T HA 0.094 4.444 4.350 0.000 0.000 0.253 135 T C 0.061 174.720 174.700 -0.068 0.000 1.047 135 T CA -0.343 61.688 62.100 -0.116 0.000 0.944 135 T CB 0.436 69.278 68.868 -0.043 0.000 1.016 135 T HN 0.131 nan 8.240 nan 0.000 0.544 136 D N 0.607 120.979 120.400 -0.047 0.000 2.479 136 D HA 0.263 4.903 4.640 0.000 0.000 0.246 136 D C 0.731 177.017 176.300 -0.023 0.000 1.336 136 D CA -0.568 53.415 54.000 -0.029 0.000 0.967 136 D CB 1.308 42.100 40.800 -0.014 0.000 1.275 136 D HN -0.132 nan 8.370 nan 0.000 0.577 137 I N 2.958 123.514 120.570 -0.024 0.000 2.226 137 I HA -0.211 3.959 4.170 0.000 0.000 0.245 137 I C 1.839 177.953 176.117 -0.005 0.000 1.100 137 I CA 0.912 62.203 61.300 -0.016 0.000 1.374 137 I CB -0.883 37.107 38.000 -0.016 0.000 1.057 137 I HN 0.399 nan 8.210 nan 0.000 0.413 138 N N 0.925 119.623 118.700 -0.003 0.000 2.188 138 N HA -0.077 4.663 4.740 0.000 0.000 0.184 138 N C 1.968 177.482 175.510 0.007 0.000 1.018 138 N CA 1.047 54.099 53.050 0.004 0.000 0.858 138 N CB -0.251 38.239 38.487 0.005 0.000 0.989 138 N HN 0.365 nan 8.380 nan 0.000 0.426 139 I N 0.765 121.336 120.570 0.002 0.000 2.252 139 I HA -0.197 3.973 4.170 0.000 0.000 0.245 139 I C 2.276 178.392 176.117 -0.000 0.000 1.102 139 I CA 0.838 62.137 61.300 -0.001 0.000 1.385 139 I CB -0.353 37.643 38.000 -0.007 0.000 1.064 139 I HN 0.047 nan 8.210 nan 0.000 0.414 140 A N 0.886 123.706 122.820 0.000 0.000 1.892 140 A HA -0.295 4.025 4.320 0.000 0.000 0.218 140 A C 2.389 179.983 177.584 0.016 0.000 1.188 140 A CA 2.111 54.151 52.037 0.006 0.000 0.631 140 A CB -0.600 18.403 19.000 0.005 0.000 0.822 140 A HN 0.328 nan 8.150 nan 0.000 0.447 141 K N -0.672 119.738 120.400 0.016 0.000 2.026 141 K HA -0.094 4.226 4.320 0.000 0.000 0.208 141 K C 2.224 178.847 176.600 0.038 0.000 1.048 141 K CA 1.203 57.504 56.287 0.024 0.000 0.929 141 K CB -0.314 32.197 32.500 0.019 0.000 0.713 141 K HN 0.412 nan 8.250 nan 0.000 0.439 142 A N 0.909 123.751 122.820 0.036 0.000 1.933 142 A HA -0.149 4.170 4.320 0.000 0.000 0.218 142 A C 1.987 179.621 177.584 0.083 0.000 1.175 142 A CA 1.196 53.265 52.037 0.053 0.000 0.628 142 A CB -0.495 18.526 19.000 0.034 0.000 0.814 142 A HN 0.344 nan 8.150 nan 0.000 0.444 143 L N -0.349 120.906 121.223 0.054 0.000 2.072 143 L HA 0.044 4.384 4.340 0.000 0.000 0.205 143 L C 2.680 179.626 176.870 0.127 0.000 1.079 143 L CA 1.996 56.878 54.840 0.070 0.000 0.752 143 L CB -0.908 41.156 42.059 0.009 0.000 0.906 143 L HN 0.333 nan 8.230 nan 0.000 0.436 144 A N -0.658 122.211 122.820 0.082 0.000 1.908 144 A HA -0.273 4.047 4.320 0.000 0.000 0.218 144 A C 2.272 179.907 177.584 0.084 0.000 1.181 144 A CA 1.949 54.030 52.037 0.074 0.000 0.627 144 A CB -0.719 18.308 19.000 0.046 0.000 0.818 144 A HN 0.528 nan 8.150 nan 0.000 0.445 145 E N -0.938 119.315 120.200 0.089 0.000 2.152 145 E HA -0.110 4.240 4.350 0.000 0.000 0.192 145 E C 1.588 178.240 176.600 0.087 0.000 0.983 145 E CA 1.078 57.522 56.400 0.074 0.000 0.818 145 E CB -0.500 29.240 29.700 0.067 0.000 0.758 145 E HN 0.571 nan 8.360 nan 0.000 0.467 146 F N 1.017 120.971 119.950 0.006 0.000 2.075 146 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 146 F C 2.198 178.004 175.800 0.009 0.000 1.113 146 F CA 1.830 59.832 58.000 0.003 0.000 1.218 146 F CB -0.080 38.917 39.000 -0.005 0.000 0.984 146 F HN -0.071 nan 8.300 nan 0.000 0.472 147 R N 0.141 120.728 120.500 0.145 0.000 2.081 147 R HA -0.109 4.231 4.340 0.000 0.000 0.235 147 R C 2.488 178.767 176.300 -0.035 0.000 1.131 147 R CA 1.191 57.326 56.100 0.058 0.000 0.960 147 R CB -0.882 29.499 30.300 0.135 0.000 0.856 147 R HN 0.416 nan 8.270 nan 0.000 0.436 148 A N 1.174 123.989 122.820 -0.009 0.000 1.908 148 A HA -0.240 4.080 4.320 0.000 0.000 0.218 148 A C 2.057 179.615 177.584 -0.044 0.000 1.181 148 A CA 1.810 53.838 52.037 -0.015 0.000 0.627 148 A CB -0.397 18.606 19.000 0.004 0.000 0.818 148 A HN 0.270 nan 8.150 nan 0.000 0.445 149 E N 0.547 120.696 120.200 -0.085 0.000 2.106 149 E HA -0.238 4.112 4.350 0.000 0.000 0.192 149 E C 2.215 178.745 176.600 -0.117 0.000 0.984 149 E CA 1.822 58.165 56.400 -0.095 0.000 0.806 149 E CB -0.498 29.133 29.700 -0.114 0.000 0.750 149 E HN 0.819 nan 8.360 nan 0.000 0.458 150 Q N -0.715 118.934 119.800 -0.252 0.000 2.167 150 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 150 Q C 1.754 177.740 176.000 -0.024 0.000 0.970 150 Q CA 1.796 57.480 55.803 -0.198 0.000 0.855 150 Q CB -0.462 28.052 28.738 -0.374 0.000 0.911 150 Q HN 0.142 nan 8.270 nan 0.000 0.438 151 T N 0.929 115.465 114.554 -0.030 0.000 2.777 151 T HA -0.064 4.286 4.350 0.000 0.000 0.266 151 T C 1.799 176.507 174.700 0.014 0.000 1.040 151 T CA 1.324 63.426 62.100 0.004 0.000 1.141 151 T CB -0.115 68.752 68.868 -0.000 0.000 0.868 151 T HN 0.326 nan 8.240 nan 0.000 0.444 152 R N -0.086 120.421 120.500 0.011 0.000 2.081 152 R HA -0.026 4.314 4.340 0.000 0.000 0.235 152 R C 2.225 178.532 176.300 0.012 0.000 1.131 152 R CA 1.253 57.357 56.100 0.006 0.000 0.960 152 R CB -0.557 29.748 30.300 0.008 0.000 0.856 152 R HN 0.387 nan 8.270 nan 0.000 0.436 153 F N 1.097 121.008 119.950 -0.065 0.000 2.161 153 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 153 F C 1.955 177.729 175.800 -0.043 0.000 1.089 153 F CA 1.242 59.208 58.000 -0.057 0.000 1.282 153 F CB -0.003 38.953 39.000 -0.073 0.000 1.010 153 F HN -0.265 nan 8.300 nan 0.000 0.485 154 V N 0.483 120.406 119.914 0.015 0.000 2.488 154 V HA -0.250 3.870 4.120 0.000 0.000 0.246 154 V C 2.386 178.405 176.094 -0.124 0.000 1.046 154 V CA 1.577 63.844 62.300 -0.055 0.000 1.053 154 V CB -0.615 31.239 31.823 0.051 0.000 0.679 154 V HN 0.345 nan 8.190 nan 0.000 0.458 155 L N -0.176 120.995 121.223 -0.087 0.000 2.131 155 L HA -0.170 4.170 4.340 0.000 0.000 0.210 155 L C 2.379 179.179 176.870 -0.118 0.000 1.092 155 L CA 1.559 56.350 54.840 -0.080 0.000 0.759 155 L CB -0.532 41.498 42.059 -0.048 0.000 0.903 155 L HN 0.399 nan 8.230 nan 0.000 0.435 156 E N -0.311 119.782 120.200 -0.178 0.000 2.435 156 E HA -0.004 4.346 4.350 0.000 0.000 0.195 156 E C 0.165 176.619 176.600 -0.243 0.000 1.029 156 E CA 0.218 56.503 56.400 -0.192 0.000 0.865 156 E CB 0.252 29.829 29.700 -0.205 0.000 0.833 156 E HN 0.404 nan 8.360 nan 0.000 0.510 157 N N 0.936 119.445 118.700 -0.320 0.000 2.765 157 N HA 0.096 4.836 4.740 0.000 0.000 0.277 157 N C -2.119 173.276 175.510 -0.191 0.000 1.750 157 N CA -0.614 52.248 53.050 -0.312 0.000 0.827 157 N CB 1.362 39.501 38.487 -0.580 0.000 1.200 157 N HN 0.108 nan 8.380 nan 0.000 0.494 158 P HA 0.023 nan 4.420 nan 0.000 0.226 158 P C 0.056 177.322 177.300 -0.057 0.000 1.161 158 P CA 0.675 63.729 63.100 -0.078 0.000 0.804 158 P CB 0.523 32.186 31.700 -0.062 0.000 0.829 159 D N 1.967 122.332 120.400 -0.058 0.000 2.313 159 D HA 0.230 4.870 4.640 0.000 0.000 0.239 159 D C -1.546 174.734 176.300 -0.033 0.000 1.142 159 D CA -1.788 52.188 54.000 -0.039 0.000 0.847 159 D CB 0.641 41.419 40.800 -0.037 0.000 1.082 159 D HN 0.098 nan 8.370 nan 0.000 0.480 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 160 P CB 0.000 31.698 31.700 -0.003 0.000 0.726