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 3lr2_1_A DATA FIRST_RESID 6 DATA SEQUENCE HTTPWTNPGL AENFMNSFMQ GLSSMPGFTA SQLDDMSTIA QSMVQSIQSL DATA SEQUENCE AAQGRTSPNK LQALNMAFAS SMAEIAASEE GGGSLSTKTS SIASAMSNAF DATA SEQUENCE LQTTGVVNQP FINEITQLVS MFAQA 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.323 175.328 -0.009 0.000 0.993 6 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 6 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 7 T N -2.477 112.104 114.554 0.045 0.000 3.085 7 T HA 0.245 4.596 4.350 0.001 0.000 0.264 7 T C 0.649 175.340 174.700 -0.015 0.000 1.019 7 T CA -0.012 62.100 62.100 0.019 0.000 0.910 7 T CB 0.881 69.750 68.868 0.001 0.000 1.059 7 T HN 0.083 nan 8.240 nan 0.000 0.542 8 T N 2.472 117.006 114.554 -0.033 0.000 2.901 8 T HA 0.482 4.832 4.350 0.001 0.000 0.293 8 T C -2.373 172.275 174.700 -0.087 0.000 1.084 8 T CA -1.540 60.496 62.100 -0.106 0.000 1.008 8 T CB 2.095 70.834 68.868 -0.215 0.000 1.170 8 T HN -0.310 nan 8.240 nan 0.000 0.509 9 P HA -0.001 nan 4.420 nan 0.000 0.228 9 P C 0.520 177.872 177.300 0.086 0.000 1.151 9 P CA 0.691 63.729 63.100 -0.104 0.000 0.770 9 P CB 0.087 31.602 31.700 -0.308 0.000 0.786 10 W N -0.361 120.841 121.300 -0.163 0.000 3.290 10 W HA 0.207 4.864 4.660 -0.004 0.000 0.287 10 W C 1.244 177.714 176.519 -0.082 0.000 1.288 10 W CA 0.902 58.159 57.345 -0.146 0.000 1.725 10 W CB -1.418 27.943 29.460 -0.166 0.000 1.103 10 W HN 0.132 nan 8.180 nan 0.000 0.670 11 T N -4.371 110.263 114.554 0.132 0.000 3.041 11 T HA 0.148 4.498 4.350 0.001 0.000 0.276 11 T C 0.117 174.922 174.700 0.175 0.000 0.948 11 T CA -0.121 62.039 62.100 0.100 0.000 0.885 11 T CB -0.010 68.861 68.868 0.004 0.000 1.175 11 T HN -0.096 nan 8.240 nan 0.000 0.529 12 N N 1.643 120.416 118.700 0.123 0.000 2.491 12 N HA 0.365 5.105 4.740 0.001 0.000 0.274 12 N C -2.648 172.892 175.510 0.050 0.000 1.023 12 N CA -1.956 51.159 53.050 0.108 0.000 0.902 12 N CB 2.659 41.200 38.487 0.089 0.000 1.267 12 N HN -0.178 nan 8.380 nan 0.000 0.503 13 P HA -0.015 nan 4.420 nan 0.000 0.216 13 P C 1.241 178.542 177.300 0.002 0.000 1.150 13 P CA 1.158 64.266 63.100 0.012 0.000 0.837 13 P CB 0.182 31.884 31.700 0.002 0.000 0.786 14 G N -0.280 108.519 108.800 -0.000 0.000 2.422 14 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 14 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 14 G C 1.486 176.389 174.900 0.004 0.000 1.146 14 G CA 0.449 45.547 45.100 -0.003 0.000 0.769 14 G HN 0.229 nan 8.290 nan 0.000 0.547 15 L N 0.452 121.682 121.223 0.012 0.000 2.156 15 L HA 0.020 4.360 4.340 0.001 0.000 0.208 15 L C 3.373 180.259 176.870 0.026 0.000 1.095 15 L CA 0.786 55.638 54.840 0.019 0.000 0.770 15 L CB -0.365 41.702 42.059 0.013 0.000 0.914 15 L HN 0.311 nan 8.230 nan 0.000 0.439 16 A N 0.312 123.137 122.820 0.007 0.000 1.902 16 A HA -0.221 4.099 4.320 0.001 0.000 0.217 16 A C 2.134 179.709 177.584 -0.014 0.000 1.181 16 A CA 1.682 53.713 52.037 -0.010 0.000 0.623 16 A CB -0.370 18.621 19.000 -0.015 0.000 0.818 16 A HN 0.436 nan 8.150 nan 0.000 0.443 17 E N -0.174 120.013 120.200 -0.022 0.000 2.072 17 E HA -0.170 4.181 4.350 0.001 0.000 0.191 17 E C 1.874 178.455 176.600 -0.030 0.000 0.985 17 E CA 1.189 57.563 56.400 -0.042 0.000 0.801 17 E CB -0.207 29.476 29.700 -0.029 0.000 0.750 17 E HN 0.553 nan 8.360 nan 0.000 0.452 18 N N 0.380 119.079 118.700 -0.001 0.000 2.120 18 N HA -0.164 4.576 4.740 0.001 0.000 0.188 18 N C 1.442 176.954 175.510 0.004 0.000 1.024 18 N CA 0.802 53.852 53.050 0.001 0.000 0.852 18 N CB -0.325 38.169 38.487 0.011 0.000 1.003 18 N HN 0.120 nan 8.380 nan 0.000 0.424 19 F N 0.994 120.867 119.950 -0.129 0.000 2.102 19 F HA -0.117 4.412 4.527 0.003 0.000 0.298 19 F C 2.128 177.839 175.800 -0.149 0.000 1.105 19 F CA 1.340 59.245 58.000 -0.158 0.000 1.239 19 F CB -0.114 38.751 39.000 -0.225 0.000 0.991 19 F HN -0.014 nan 8.300 nan 0.000 0.474 20 M N -0.009 119.531 119.600 -0.099 0.000 2.132 20 M HA -0.215 4.266 4.480 0.001 0.000 0.263 20 M C 1.865 178.109 176.300 -0.095 0.000 1.065 20 M CA 1.469 56.524 55.300 -0.408 0.000 1.122 20 M CB -0.642 31.506 32.600 -0.753 0.000 1.365 20 M HN 0.112 nan 8.290 nan 0.000 0.411 21 N N 0.284 118.941 118.700 -0.070 0.000 2.120 21 N HA -0.090 4.650 4.740 0.001 0.000 0.188 21 N C 1.806 177.303 175.510 -0.022 0.000 1.024 21 N CA 1.440 54.480 53.050 -0.018 0.000 0.852 21 N CB -0.398 38.073 38.487 -0.027 0.000 1.003 21 N HN 0.216 nan 8.380 nan 0.000 0.424 22 S N 0.578 116.235 115.700 -0.071 0.000 2.383 22 S HA -0.070 4.400 4.470 0.001 0.000 0.227 22 S C 1.671 176.203 174.600 -0.113 0.000 1.026 22 S CA 0.450 58.587 58.200 -0.105 0.000 0.981 22 S CB -0.355 62.755 63.200 -0.151 0.000 0.818 22 S HN 0.386 nan 8.310 nan 0.000 0.472 23 F N 2.296 122.087 119.950 -0.266 0.000 2.095 23 F HA -0.179 4.348 4.527 0.001 0.000 0.298 23 F C 2.139 177.912 175.800 -0.045 0.000 1.104 23 F CA 1.495 59.397 58.000 -0.164 0.000 1.232 23 F CB -0.276 38.711 39.000 -0.022 0.000 0.987 23 F HN 0.096 nan 8.300 nan 0.000 0.475 24 M N 0.119 119.755 119.600 0.060 0.000 2.117 24 M HA -0.198 4.282 4.480 0.001 0.000 0.262 24 M C 2.268 178.479 176.300 -0.149 0.000 1.065 24 M CA 1.658 56.931 55.300 -0.046 0.000 1.114 24 M CB -1.452 31.212 32.600 0.107 0.000 1.361 24 M HN 0.340 nan 8.290 nan 0.000 0.408 25 Q N 0.048 119.786 119.800 -0.104 0.000 2.084 25 Q HA -0.081 4.260 4.340 0.001 0.000 0.202 25 Q C 1.952 177.871 176.000 -0.134 0.000 0.978 25 Q CA 2.328 58.074 55.803 -0.095 0.000 0.844 25 Q CB -0.823 27.874 28.738 -0.068 0.000 0.898 25 Q HN 0.508 nan 8.270 nan 0.000 0.426 26 G N 0.462 109.149 108.800 -0.188 0.000 2.421 26 G HA2 -0.239 3.721 3.960 0.001 0.000 0.216 26 G HA3 -0.239 3.721 3.960 0.001 0.000 0.216 26 G C 1.335 176.093 174.900 -0.237 0.000 1.171 26 G CA 0.838 45.822 45.100 -0.194 0.000 0.775 26 G HN 0.405 nan 8.290 nan 0.000 0.543 27 L N 1.230 122.209 121.223 -0.406 0.000 2.131 27 L HA 0.023 4.364 4.340 0.001 0.000 0.210 27 L C 2.794 179.548 176.870 -0.194 0.000 1.092 27 L CA 1.881 56.486 54.840 -0.391 0.000 0.759 27 L CB -0.324 41.333 42.059 -0.670 0.000 0.903 27 L HN 0.153 nan 8.230 nan 0.000 0.435 28 S N -1.187 114.416 115.700 -0.162 0.000 2.507 28 S HA -0.092 4.379 4.470 0.001 0.000 0.235 28 S C 1.703 176.276 174.600 -0.044 0.000 0.988 28 S CA 1.002 59.153 58.200 -0.082 0.000 0.944 28 S CB -0.416 62.743 63.200 -0.068 0.000 0.762 28 S HN 0.733 nan 8.310 nan 0.000 0.526 29 S N -0.110 115.558 115.700 -0.053 0.000 2.557 29 S HA 0.408 4.878 4.470 0.001 0.000 0.223 29 S C 0.263 174.857 174.600 -0.010 0.000 0.969 29 S CA -0.443 57.741 58.200 -0.027 0.000 0.927 29 S CB -0.136 63.044 63.200 -0.033 0.000 0.806 29 S HN 0.254 nan 8.310 nan 0.000 0.489 30 M N 2.331 121.932 119.600 0.001 0.000 2.644 30 M HA 0.569 5.049 4.480 0.001 0.000 0.316 30 M C -2.595 173.754 176.300 0.081 0.000 1.200 30 M CA -2.302 53.018 55.300 0.034 0.000 0.944 30 M CB 1.540 34.159 32.600 0.032 0.000 1.691 30 M HN -0.054 nan 8.290 nan 0.000 0.471 31 P HA 0.360 nan 4.420 nan 0.000 0.278 31 P C 0.361 177.667 177.300 0.010 0.000 1.266 31 P CA 0.032 63.155 63.100 0.038 0.000 0.807 31 P CB 1.010 32.709 31.700 -0.001 0.000 1.094 32 G N -1.126 107.622 108.800 -0.086 0.000 2.201 32 G HA2 -0.156 3.804 3.960 0.001 0.000 0.212 32 G HA3 -0.156 3.804 3.960 0.001 0.000 0.212 32 G C -0.413 174.153 174.900 -0.557 0.000 0.994 32 G CA -0.496 44.406 45.100 -0.330 0.000 0.644 32 G HN 0.397 nan 8.290 nan 0.000 0.508 33 F N 1.895 121.845 119.950 0.000 0.000 2.532 33 F HA 0.647 5.174 4.527 0.000 0.000 0.321 33 F C 1.000 176.802 175.800 0.003 0.000 1.089 33 F CA -0.127 57.876 58.000 0.004 0.000 0.926 33 F CB 1.860 40.864 39.000 0.005 0.000 1.168 33 F HN 0.188 nan 8.300 nan 0.000 0.459 34 T N -0.890 113.775 114.554 0.185 0.000 2.788 34 T HA 0.454 4.804 4.350 0.001 0.000 0.287 34 T C 1.197 175.963 174.700 0.110 0.000 1.007 34 T CA -0.167 61.999 62.100 0.109 0.000 1.005 34 T CB 1.356 70.269 68.868 0.076 0.000 1.012 34 T HN 0.711 nan 8.240 nan 0.000 0.530 35 A N 0.740 123.601 122.820 0.068 0.000 1.933 35 A HA -0.018 4.302 4.320 0.001 0.000 0.218 35 A C 2.676 180.288 177.584 0.047 0.000 1.175 35 A CA 2.015 54.083 52.037 0.051 0.000 0.628 35 A CB -1.392 17.628 19.000 0.034 0.000 0.814 35 A HN 0.889 nan 8.150 nan 0.000 0.444 36 S N -0.823 114.907 115.700 0.050 0.000 2.368 36 S HA -0.212 4.258 4.470 0.001 0.000 0.224 36 S C 2.145 176.777 174.600 0.053 0.000 1.029 36 S CA 1.671 59.897 58.200 0.044 0.000 0.988 36 S CB -0.328 62.895 63.200 0.040 0.000 0.838 36 S HN 0.689 nan 8.310 nan 0.000 0.462 37 Q N 0.397 120.249 119.800 0.086 0.000 2.084 37 Q HA -0.002 4.338 4.340 0.001 0.000 0.202 37 Q C 2.260 178.280 176.000 0.033 0.000 0.978 37 Q CA 1.573 57.441 55.803 0.107 0.000 0.844 37 Q CB -0.302 28.591 28.738 0.258 0.000 0.898 37 Q HN 0.495 nan 8.270 nan 0.000 0.426 38 L N 0.469 121.709 121.223 0.028 0.000 2.131 38 L HA -0.214 4.126 4.340 0.001 0.000 0.210 38 L C 2.055 178.914 176.870 -0.019 0.000 1.092 38 L CA 1.234 56.047 54.840 -0.044 0.000 0.759 38 L CB -0.348 41.700 42.059 -0.019 0.000 0.903 38 L HN 0.304 nan 8.230 nan 0.000 0.435 39 D N 0.010 120.415 120.400 0.008 0.000 2.097 39 D HA -0.225 4.415 4.640 0.001 0.000 0.195 39 D C 1.693 178.002 176.300 0.015 0.000 0.989 39 D CA 1.411 55.419 54.000 0.013 0.000 0.827 39 D CB 0.124 40.935 40.800 0.018 0.000 0.966 39 D HN 0.172 nan 8.370 nan 0.000 0.456 40 D N -0.353 120.056 120.400 0.015 0.000 2.116 40 D HA -0.181 4.460 4.640 0.001 0.000 0.193 40 D C 2.181 178.488 176.300 0.013 0.000 0.998 40 D CA 1.031 55.040 54.000 0.015 0.000 0.836 40 D CB -0.302 40.508 40.800 0.017 0.000 0.951 40 D HN 0.391 nan 8.370 nan 0.000 0.449 41 M N 0.189 119.785 119.600 -0.006 0.000 2.132 41 M HA -0.113 4.367 4.480 0.001 0.000 0.263 41 M C 2.367 178.708 176.300 0.068 0.000 1.065 41 M CA 1.012 56.314 55.300 0.002 0.000 1.122 41 M CB -0.075 32.485 32.600 -0.067 0.000 1.365 41 M HN -0.145 nan 8.290 nan 0.000 0.411 42 S N -0.189 115.541 115.700 0.050 0.000 2.368 42 S HA -0.127 4.343 4.470 0.001 0.000 0.225 42 S C 1.958 176.603 174.600 0.074 0.000 1.030 42 S CA 1.765 60.007 58.200 0.070 0.000 0.999 42 S CB -0.410 62.812 63.200 0.035 0.000 0.844 42 S HN 0.477 nan 8.310 nan 0.000 0.459 43 T N 2.524 117.110 114.554 0.053 0.000 2.737 43 T HA -0.005 4.346 4.350 0.001 0.000 0.265 43 T C 1.704 176.443 174.700 0.064 0.000 1.038 43 T CA 0.922 63.051 62.100 0.047 0.000 1.144 43 T CB -0.252 68.636 68.868 0.032 0.000 0.866 43 T HN 0.197 nan 8.240 nan 0.000 0.434 44 I N 1.901 122.516 120.570 0.074 0.000 2.226 44 I HA -0.052 4.118 4.170 0.001 0.000 0.245 44 I C 2.862 179.083 176.117 0.172 0.000 1.100 44 I CA 0.665 62.023 61.300 0.097 0.000 1.374 44 I CB -1.798 36.245 38.000 0.071 0.000 1.057 44 I HN 0.160 nan 8.210 nan 0.000 0.413 45 A N 0.182 123.148 122.820 0.242 0.000 1.883 45 A HA -0.229 4.091 4.320 0.001 0.000 0.217 45 A C 2.216 179.877 177.584 0.128 0.000 1.186 45 A CA 1.491 53.717 52.037 0.315 0.000 0.624 45 A CB -0.544 18.684 19.000 0.381 0.000 0.822 45 A HN 0.386 nan 8.150 nan 0.000 0.444 46 Q N 0.227 120.083 119.800 0.094 0.000 2.119 46 Q HA -0.119 4.221 4.340 0.001 0.000 0.201 46 Q C 2.566 178.590 176.000 0.040 0.000 0.972 46 Q CA 1.823 57.656 55.803 0.049 0.000 0.847 46 Q CB -0.802 27.960 28.738 0.040 0.000 0.903 46 Q HN 0.856 nan 8.270 nan 0.000 0.433 47 S N -0.179 115.553 115.700 0.053 0.000 2.368 47 S HA -0.153 4.317 4.470 0.001 0.000 0.225 47 S C 2.057 176.681 174.600 0.041 0.000 1.030 47 S CA 1.313 59.539 58.200 0.043 0.000 0.999 47 S CB -0.299 62.927 63.200 0.044 0.000 0.844 47 S HN 0.280 nan 8.310 nan 0.000 0.459 48 M N 0.839 120.476 119.600 0.062 0.000 2.229 48 M HA 0.010 4.490 4.480 0.001 0.000 0.264 48 M C 2.265 178.563 176.300 -0.003 0.000 1.063 48 M CA 0.978 56.306 55.300 0.046 0.000 1.114 48 M CB -0.470 32.190 32.600 0.101 0.000 1.387 48 M HN 0.235 nan 8.290 nan 0.000 0.420 49 V N 0.345 120.247 119.914 -0.021 0.000 2.295 49 V HA -0.303 3.817 4.120 0.001 0.000 0.246 49 V C 2.180 178.265 176.094 -0.015 0.000 1.049 49 V CA 1.887 64.165 62.300 -0.037 0.000 1.024 49 V CB -0.735 31.066 31.823 -0.037 0.000 0.648 49 V HN 0.518 nan 8.190 nan 0.000 0.447 50 Q N -0.602 119.197 119.800 -0.002 0.000 2.124 50 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 50 Q C 2.539 178.539 176.000 0.001 0.000 0.977 50 Q CA 1.801 57.605 55.803 0.001 0.000 0.850 50 Q CB -0.325 28.417 28.738 0.006 0.000 0.901 50 Q HN 0.606 nan 8.270 nan 0.000 0.429 51 S N 0.481 116.184 115.700 0.005 0.000 2.359 51 S HA -0.155 4.315 4.470 0.001 0.000 0.224 51 S C 1.871 176.471 174.600 -0.000 0.000 1.035 51 S CA 1.039 59.242 58.200 0.005 0.000 1.018 51 S CB -0.181 63.026 63.200 0.012 0.000 0.876 51 S HN 0.315 nan 8.310 nan 0.000 0.448 52 I N 1.075 121.642 120.570 -0.005 0.000 2.252 52 I HA -0.200 3.970 4.170 0.001 0.000 0.245 52 I C 2.777 178.889 176.117 -0.008 0.000 1.102 52 I CA 1.245 62.540 61.300 -0.009 0.000 1.385 52 I CB -0.414 37.576 38.000 -0.018 0.000 1.064 52 I HN 0.412 nan 8.210 nan 0.000 0.414 53 Q N -0.138 119.657 119.800 -0.009 0.000 2.096 53 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 53 Q C 2.412 178.408 176.000 -0.006 0.000 0.982 53 Q CA 1.999 57.797 55.803 -0.008 0.000 0.850 53 Q CB -0.267 28.466 28.738 -0.008 0.000 0.901 53 Q HN 0.400 nan 8.270 nan 0.000 0.422 54 S N 0.470 116.168 115.700 -0.004 0.000 2.356 54 S HA -0.119 4.352 4.470 0.001 0.000 0.223 54 S C 1.914 176.513 174.600 -0.003 0.000 1.032 54 S CA 0.932 59.130 58.200 -0.003 0.000 1.005 54 S CB -0.190 63.009 63.200 -0.001 0.000 0.867 54 S HN 0.285 nan 8.310 nan 0.000 0.449 55 L N 1.025 122.247 121.223 -0.002 0.000 2.046 55 L HA -0.057 4.283 4.340 0.001 0.000 0.208 55 L C 2.959 179.827 176.870 -0.003 0.000 1.077 55 L CA 1.202 56.041 54.840 -0.001 0.000 0.747 55 L CB -0.720 41.339 42.059 -0.000 0.000 0.896 55 L HN 0.416 nan 8.230 nan 0.000 0.432 56 A N 0.119 122.937 122.820 -0.005 0.000 1.908 56 A HA -0.191 4.130 4.320 0.001 0.000 0.218 56 A C 2.510 180.088 177.584 -0.010 0.000 1.181 56 A CA 1.747 53.779 52.037 -0.008 0.000 0.627 56 A CB -0.696 18.297 19.000 -0.011 0.000 0.818 56 A HN 0.408 nan 8.150 nan 0.000 0.445 57 A N -1.015 121.800 122.820 -0.009 0.000 2.019 57 A HA -0.158 4.162 4.320 0.001 0.000 0.219 57 A C 1.962 179.541 177.584 -0.008 0.000 1.164 57 A CA 1.475 53.506 52.037 -0.009 0.000 0.644 57 A CB -0.366 18.629 19.000 -0.007 0.000 0.805 57 A HN 0.661 nan 8.150 nan 0.000 0.449 58 Q N -1.602 118.194 119.800 -0.006 0.000 2.319 58 Q HA 0.255 4.595 4.340 0.001 0.000 0.202 58 Q C 0.927 176.925 176.000 -0.004 0.000 0.896 58 Q CA 0.259 56.060 55.803 -0.004 0.000 0.942 58 Q CB 0.272 29.008 28.738 -0.002 0.000 1.083 58 Q HN 0.826 nan 8.270 nan 0.000 0.510 59 G N 1.993 110.790 108.800 -0.005 0.000 2.198 59 G HA2 -0.330 3.630 3.960 0.001 0.000 0.260 59 G HA3 -0.330 3.630 3.960 0.001 0.000 0.260 59 G C 0.598 175.500 174.900 0.002 0.000 1.025 59 G CA 0.395 45.493 45.100 -0.003 0.000 0.769 59 G HN 0.350 nan 8.290 nan 0.000 0.507 60 R N -0.015 120.486 120.500 0.002 0.000 2.362 60 R HA 0.178 4.519 4.340 0.001 0.000 0.227 60 R C 1.497 177.801 176.300 0.006 0.000 0.905 60 R CA 0.685 56.787 56.100 0.004 0.000 1.067 60 R CB 0.302 30.603 30.300 0.002 0.000 1.078 60 R HN 0.570 nan 8.270 nan 0.000 0.516 61 T N -0.874 113.685 114.554 0.009 0.000 2.882 61 T HA 0.462 4.812 4.350 0.001 0.000 0.287 61 T C 0.327 175.044 174.700 0.027 0.000 1.014 61 T CA -0.533 61.576 62.100 0.016 0.000 1.049 61 T CB 1.782 70.661 68.868 0.018 0.000 1.001 61 T HN 0.109 nan 8.240 nan 0.000 0.525 62 S N 0.293 116.011 115.700 0.029 0.000 2.588 62 S HA 0.531 5.002 4.470 0.001 0.000 0.269 62 S C -2.666 171.954 174.600 0.032 0.000 1.157 62 S CA -1.298 56.924 58.200 0.036 0.000 0.824 62 S CB 1.291 64.503 63.200 0.020 0.000 1.126 62 S HN 0.396 nan 8.310 nan 0.000 0.464 63 P HA -0.072 nan 4.420 nan 0.000 0.215 63 P C 1.093 178.390 177.300 -0.004 0.000 1.157 63 P CA 1.357 64.472 63.100 0.024 0.000 0.874 63 P CB -0.086 31.619 31.700 0.010 0.000 0.790 64 N N -0.513 118.178 118.700 -0.014 0.000 2.120 64 N HA -0.124 4.616 4.740 0.001 0.000 0.188 64 N C 1.526 177.007 175.510 -0.048 0.000 1.024 64 N CA 1.231 54.259 53.050 -0.037 0.000 0.852 64 N CB -0.447 38.024 38.487 -0.026 0.000 1.003 64 N HN 0.245 nan 8.380 nan 0.000 0.424 65 K N 0.530 120.914 120.400 -0.027 0.000 2.097 65 K HA 0.046 4.366 4.320 0.001 0.000 0.205 65 K C 2.106 178.683 176.600 -0.038 0.000 1.050 65 K CA 0.560 56.831 56.287 -0.027 0.000 0.938 65 K CB -0.095 32.398 32.500 -0.011 0.000 0.718 65 K HN 0.107 nan 8.250 nan 0.000 0.442 66 L N 0.899 122.105 121.223 -0.028 0.000 2.056 66 L HA -0.212 4.129 4.340 0.001 0.000 0.207 66 L C 2.745 179.547 176.870 -0.114 0.000 1.078 66 L CA 1.232 56.054 54.840 -0.030 0.000 0.749 66 L CB -0.340 41.734 42.059 0.024 0.000 0.901 66 L HN 0.280 nan 8.230 nan 0.000 0.433 67 Q N -0.179 119.513 119.800 -0.179 0.000 2.061 67 Q HA -0.256 4.084 4.340 0.001 0.000 0.204 67 Q C 2.303 178.102 176.000 -0.335 0.000 0.984 67 Q CA 1.997 57.544 55.803 -0.427 0.000 0.846 67 Q CB -0.107 28.426 28.738 -0.342 0.000 0.902 67 Q HN 0.549 nan 8.270 nan 0.000 0.421 68 A N 0.288 123.001 122.820 -0.177 0.000 1.902 68 A HA -0.148 4.173 4.320 0.001 0.000 0.217 68 A C 1.988 179.534 177.584 -0.065 0.000 1.181 68 A CA 1.108 53.081 52.037 -0.106 0.000 0.623 68 A CB -0.610 18.352 19.000 -0.064 0.000 0.818 68 A HN 0.427 nan 8.150 nan 0.000 0.443 69 L N -0.867 120.323 121.223 -0.055 0.000 2.156 69 L HA -0.151 4.189 4.340 0.001 0.000 0.208 69 L C 2.217 179.105 176.870 0.030 0.000 1.095 69 L CA 1.336 56.173 54.840 -0.005 0.000 0.770 69 L CB -0.491 41.564 42.059 -0.008 0.000 0.914 69 L HN 0.401 nan 8.230 nan 0.000 0.439 70 N N -0.506 118.169 118.700 -0.042 0.000 2.216 70 N HA -0.185 4.556 4.740 0.001 0.000 0.183 70 N C 1.686 177.286 175.510 0.151 0.000 1.017 70 N CA 0.954 54.011 53.050 0.013 0.000 0.861 70 N CB -0.065 38.315 38.487 -0.179 0.000 0.986 70 N HN 0.137 nan 8.380 nan 0.000 0.428 71 M N 0.649 120.268 119.600 0.033 0.000 2.200 71 M HA 0.139 4.620 4.480 0.001 0.000 0.265 71 M C 1.751 178.122 176.300 0.118 0.000 1.066 71 M CA 0.937 56.314 55.300 0.127 0.000 1.127 71 M CB -0.360 32.255 32.600 0.024 0.000 1.379 71 M HN 0.142 nan 8.290 nan 0.000 0.420 72 A N -0.229 122.647 122.820 0.093 0.000 1.877 72 A HA -0.175 4.146 4.320 0.001 0.000 0.216 72 A C 2.115 179.770 177.584 0.119 0.000 1.186 72 A CA 1.860 53.949 52.037 0.087 0.000 0.620 72 A CB -1.376 17.665 19.000 0.069 0.000 0.822 72 A HN 0.646 nan 8.150 nan 0.000 0.443 73 F N 1.119 121.080 119.950 0.019 0.000 2.069 73 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 73 F C 2.512 178.303 175.800 -0.014 0.000 1.113 73 F CA 1.460 59.464 58.000 0.006 0.000 1.214 73 F CB -0.680 38.333 39.000 0.021 0.000 0.978 73 F HN 0.238 nan 8.300 nan 0.000 0.474 74 A N -0.416 122.364 122.820 -0.067 0.000 1.902 74 A HA -0.155 4.165 4.320 0.001 0.000 0.217 74 A C 2.328 179.811 177.584 -0.169 0.000 1.181 74 A CA 2.039 53.943 52.037 -0.221 0.000 0.623 74 A CB -1.280 17.768 19.000 0.080 0.000 0.818 74 A HN 0.476 nan 8.150 nan 0.000 0.443 75 S N 0.403 116.092 115.700 -0.019 0.000 2.383 75 S HA -0.154 4.317 4.470 0.001 0.000 0.227 75 S C 2.346 177.001 174.600 0.092 0.000 1.026 75 S CA 1.584 59.860 58.200 0.128 0.000 0.981 75 S CB -0.421 62.895 63.200 0.192 0.000 0.818 75 S HN 0.911 nan 8.310 nan 0.000 0.472 76 S N 2.062 117.731 115.700 -0.052 0.000 2.383 76 S HA -0.066 4.404 4.470 0.001 0.000 0.227 76 S C 1.918 176.447 174.600 -0.119 0.000 1.026 76 S CA 0.961 59.107 58.200 -0.089 0.000 0.981 76 S CB -0.452 62.701 63.200 -0.078 0.000 0.818 76 S HN 0.241 nan 8.310 nan 0.000 0.472 77 M N 2.249 121.696 119.600 -0.256 0.000 2.086 77 M HA 0.088 4.568 4.480 0.001 0.000 0.261 77 M C 2.739 179.032 176.300 -0.013 0.000 1.067 77 M CA 1.688 56.862 55.300 -0.210 0.000 1.116 77 M CB -2.082 30.251 32.600 -0.446 0.000 1.348 77 M HN 0.548 nan 8.290 nan 0.000 0.407 78 A N -0.160 122.683 122.820 0.039 0.000 1.940 78 A HA -0.183 4.138 4.320 0.001 0.000 0.219 78 A C 2.251 180.023 177.584 0.313 0.000 1.176 78 A CA 1.804 53.948 52.037 0.178 0.000 0.631 78 A CB -0.663 18.425 19.000 0.147 0.000 0.814 78 A HN 0.506 nan 8.150 nan 0.000 0.446 79 E N 0.210 120.562 120.200 0.254 0.000 2.072 79 E HA -0.143 4.207 4.350 0.001 0.000 0.191 79 E C 1.925 178.551 176.600 0.044 0.000 0.985 79 E CA 1.189 57.611 56.400 0.036 0.000 0.801 79 E CB -0.263 29.256 29.700 -0.301 0.000 0.750 79 E HN 0.661 nan 8.360 nan 0.000 0.452 80 I N 1.036 121.634 120.570 0.048 0.000 2.163 80 I HA -0.288 3.883 4.170 0.001 0.000 0.243 80 I C 2.619 178.835 176.117 0.167 0.000 1.085 80 I CA 1.256 62.602 61.300 0.076 0.000 1.347 80 I CB -0.361 37.666 38.000 0.045 0.000 1.044 80 I HN 0.073 nan 8.210 nan 0.000 0.408 81 A N 0.530 123.494 122.820 0.239 0.000 1.902 81 A HA -0.170 4.150 4.320 0.001 0.000 0.217 81 A C 2.488 180.174 177.584 0.171 0.000 1.181 81 A CA 1.967 54.197 52.037 0.321 0.000 0.623 81 A CB -0.828 18.385 19.000 0.355 0.000 0.818 81 A HN 0.445 nan 8.150 nan 0.000 0.443 82 A N -0.344 122.574 122.820 0.162 0.000 1.970 82 A HA 0.040 4.361 4.320 0.001 0.000 0.216 82 A C 2.406 180.043 177.584 0.088 0.000 1.170 82 A CA 2.092 54.209 52.037 0.133 0.000 0.645 82 A CB -0.520 18.610 19.000 0.216 0.000 0.816 82 A HN 0.957 nan 8.150 nan 0.000 0.447 83 S N -0.851 114.893 115.700 0.073 0.000 2.497 83 S HA 0.142 4.613 4.470 0.001 0.000 0.221 83 S C 0.393 175.015 174.600 0.037 0.000 1.037 83 S CA -0.196 58.027 58.200 0.038 0.000 0.920 83 S CB -0.105 63.097 63.200 0.004 0.000 0.800 83 S HN 0.511 nan 8.310 nan 0.000 0.505 84 E N 2.911 123.145 120.200 0.056 0.000 2.089 84 E HA 0.228 4.578 4.350 0.001 0.000 0.284 84 E C -0.420 176.207 176.600 0.046 0.000 1.023 84 E CA -0.324 56.109 56.400 0.055 0.000 0.819 84 E CB 0.815 30.562 29.700 0.078 0.000 1.076 84 E HN 0.667 nan 8.360 nan 0.000 0.396 85 E N 2.285 122.501 120.200 0.027 0.000 2.349 85 E HA 0.558 4.908 4.350 0.001 0.000 0.265 85 E C 0.383 176.987 176.600 0.007 0.000 1.064 85 E CA -0.829 55.577 56.400 0.010 0.000 0.886 85 E CB 1.060 30.764 29.700 0.006 0.000 1.036 85 E HN 0.581 nan 8.360 nan 0.000 0.413 86 G N -0.186 108.607 108.800 -0.012 0.000 2.663 86 G HA2 0.252 4.212 3.960 0.001 0.000 0.686 86 G HA3 0.252 4.212 3.960 0.001 0.000 0.686 86 G C 0.585 175.464 174.900 -0.036 0.000 1.246 86 G CA -0.175 44.916 45.100 -0.016 0.000 0.795 86 G HN 1.520 nan 8.290 nan 0.000 0.627 87 G N -1.235 107.541 108.800 -0.041 0.000 2.217 87 G HA2 0.529 4.489 3.960 0.001 0.000 0.246 87 G HA3 0.529 4.489 3.960 0.001 0.000 0.246 87 G C 1.628 176.461 174.900 -0.111 0.000 0.990 87 G CA 1.020 46.086 45.100 -0.057 0.000 0.627 87 G HN 3.171 nan 8.290 nan 0.000 0.522 88 G N -1.334 107.388 108.800 -0.129 0.000 2.328 88 G HA2 0.625 4.585 3.960 0.001 0.000 0.299 88 G HA3 0.625 4.585 3.960 0.001 0.000 0.299 88 G C -0.166 174.650 174.900 -0.140 0.000 1.435 88 G CA 0.628 45.640 45.100 -0.147 0.000 0.865 88 G HN 1.829 nan 8.290 nan 0.000 0.601 89 S N -0.545 115.086 115.700 -0.114 0.000 2.614 89 S HA 0.410 4.880 4.470 0.001 0.000 0.265 89 S C 1.537 176.072 174.600 -0.107 0.000 1.303 89 S CA 0.095 58.242 58.200 -0.088 0.000 1.000 89 S CB 1.460 64.624 63.200 -0.060 0.000 0.935 89 S HN 1.493 nan 8.310 nan 0.000 0.551 90 L N 2.164 123.345 121.223 -0.070 0.000 2.042 90 L HA -0.103 4.237 4.340 0.001 0.000 0.210 90 L C 2.712 179.553 176.870 -0.048 0.000 1.076 90 L CA 2.571 57.378 54.840 -0.055 0.000 0.749 90 L CB -1.391 40.654 42.059 -0.022 0.000 0.893 90 L HN 1.009 nan 8.230 nan 0.000 0.432 91 S N -2.901 112.775 115.700 -0.041 0.000 2.368 91 S HA -0.186 4.284 4.470 0.001 0.000 0.224 91 S C 1.899 176.478 174.600 -0.035 0.000 1.029 91 S CA 1.517 59.701 58.200 -0.027 0.000 0.988 91 S CB -1.155 62.033 63.200 -0.020 0.000 0.838 91 S HN 0.502 nan 8.310 nan 0.000 0.462 92 T N 2.627 117.143 114.554 -0.065 0.000 2.708 92 T HA -0.054 4.296 4.350 0.001 0.000 0.266 92 T C 1.795 176.434 174.700 -0.101 0.000 1.037 92 T CA 1.668 63.721 62.100 -0.078 0.000 1.146 92 T CB -0.346 68.459 68.868 -0.105 0.000 0.865 92 T HN 0.519 nan 8.240 nan 0.000 0.435 93 K N 0.564 120.838 120.400 -0.210 0.000 2.044 93 K HA -0.125 4.195 4.320 0.001 0.000 0.210 93 K C 2.577 179.222 176.600 0.075 0.000 1.049 93 K CA 1.716 57.842 56.287 -0.270 0.000 0.927 93 K CB -0.501 31.763 32.500 -0.394 0.000 0.713 93 K HN 0.269 nan 8.250 nan 0.000 0.443 94 T N 0.751 115.332 114.554 0.046 0.000 2.674 94 T HA -0.130 4.220 4.350 0.001 0.000 0.265 94 T C 2.144 176.900 174.700 0.094 0.000 1.039 94 T CA 1.642 63.791 62.100 0.081 0.000 1.150 94 T CB -0.253 68.637 68.868 0.036 0.000 0.864 94 T HN 0.150 nan 8.240 nan 0.000 0.427 95 S N 1.165 116.902 115.700 0.061 0.000 2.383 95 S HA -0.102 4.369 4.470 0.001 0.000 0.229 95 S C 2.494 177.150 174.600 0.093 0.000 1.030 95 S CA 1.129 59.367 58.200 0.063 0.000 1.002 95 S CB -0.372 62.849 63.200 0.035 0.000 0.829 95 S HN 0.414 nan 8.310 nan 0.000 0.467 96 S N 1.227 117.000 115.700 0.121 0.000 2.368 96 S HA 0.074 4.544 4.470 0.001 0.000 0.224 96 S C 1.787 176.487 174.600 0.167 0.000 1.029 96 S CA 0.808 59.101 58.200 0.154 0.000 0.988 96 S CB -0.315 63.035 63.200 0.250 0.000 0.838 96 S HN 0.408 nan 8.310 nan 0.000 0.462 97 I N 1.688 122.412 120.570 0.257 0.000 2.226 97 I HA -0.231 3.939 4.170 0.001 0.000 0.245 97 I C 2.669 178.966 176.117 0.301 0.000 1.100 97 I CA 1.134 62.624 61.300 0.316 0.000 1.374 97 I CB -0.456 37.746 38.000 0.336 0.000 1.057 97 I HN 0.262 nan 8.210 nan 0.000 0.413 98 A N -0.331 122.613 122.820 0.207 0.000 1.902 98 A HA -0.253 4.067 4.320 0.001 0.000 0.217 98 A C 2.489 180.185 177.584 0.186 0.000 1.181 98 A CA 2.275 54.425 52.037 0.189 0.000 0.623 98 A CB -0.819 18.256 19.000 0.125 0.000 0.818 98 A HN 0.412 nan 8.150 nan 0.000 0.443 99 S N -0.482 115.296 115.700 0.131 0.000 2.368 99 S HA -0.022 4.448 4.470 0.001 0.000 0.225 99 S C 2.175 176.821 174.600 0.076 0.000 1.030 99 S CA 1.556 59.811 58.200 0.092 0.000 0.999 99 S CB -0.469 62.763 63.200 0.053 0.000 0.844 99 S HN 0.820 nan 8.310 nan 0.000 0.459 100 A N 1.222 124.059 122.820 0.028 0.000 1.930 100 A HA 0.041 4.361 4.320 0.001 0.000 0.217 100 A C 2.251 179.910 177.584 0.126 0.000 1.175 100 A CA 1.476 53.444 52.037 -0.114 0.000 0.627 100 A CB -0.591 18.032 19.000 -0.629 0.000 0.815 100 A HN 0.629 nan 8.150 nan 0.000 0.443 101 M N -0.617 119.214 119.600 0.385 0.000 2.132 101 M HA -0.118 4.362 4.480 0.001 0.000 0.263 101 M C 2.436 178.991 176.300 0.424 0.000 1.065 101 M CA 1.597 57.174 55.300 0.461 0.000 1.122 101 M CB -0.325 32.624 32.600 0.582 0.000 1.365 101 M HN 0.413 nan 8.290 nan 0.000 0.411 102 S N 0.753 116.675 115.700 0.371 0.000 2.359 102 S HA -0.178 4.293 4.470 0.001 0.000 0.224 102 S C 1.595 176.347 174.600 0.255 0.000 1.035 102 S CA 1.905 60.314 58.200 0.349 0.000 1.018 102 S CB -0.571 62.753 63.200 0.208 0.000 0.876 102 S HN 0.474 nan 8.310 nan 0.000 0.448 103 N N 1.494 120.271 118.700 0.128 0.000 2.188 103 N HA -0.018 4.722 4.740 0.001 0.000 0.184 103 N C 1.596 177.104 175.510 -0.003 0.000 1.018 103 N CA 1.260 54.341 53.050 0.052 0.000 0.858 103 N CB -0.397 38.087 38.487 -0.004 0.000 0.989 103 N HN 0.327 nan 8.380 nan 0.000 0.426 104 A N -0.499 122.252 122.820 -0.115 0.000 1.902 104 A HA -0.067 4.253 4.320 0.001 0.000 0.217 104 A C 1.901 179.342 177.584 -0.239 0.000 1.181 104 A CA 1.077 52.866 52.037 -0.414 0.000 0.623 104 A CB -1.002 17.340 19.000 -1.097 0.000 0.818 104 A HN 0.361 nan 8.150 nan 0.000 0.443 105 F N 0.016 120.048 119.950 0.137 0.000 2.102 105 F HA -0.099 4.429 4.527 0.000 0.000 0.298 105 F C 2.151 178.008 175.800 0.095 0.000 1.105 105 F CA 1.366 59.498 58.000 0.220 0.000 1.239 105 F CB -0.582 38.541 39.000 0.205 0.000 0.991 105 F HN 0.084 nan 8.300 nan 0.000 0.474 106 L N -0.550 120.820 121.223 0.246 0.000 2.079 106 L HA -0.232 4.108 4.340 0.001 0.000 0.210 106 L C 2.405 179.326 176.870 0.085 0.000 1.081 106 L CA 1.091 56.013 54.840 0.136 0.000 0.752 106 L CB -0.677 41.439 42.059 0.095 0.000 0.896 106 L HN 0.173 nan 8.230 nan 0.000 0.433 107 Q N -0.649 119.183 119.800 0.054 0.000 2.369 107 Q HA -0.086 4.255 4.340 0.001 0.000 0.206 107 Q C 1.936 177.955 176.000 0.033 0.000 0.963 107 Q CA 1.693 57.509 55.803 0.021 0.000 0.894 107 Q CB -0.014 28.712 28.738 -0.021 0.000 0.965 107 Q HN 0.713 nan 8.270 nan 0.000 0.475 108 T N -3.066 111.529 114.554 0.068 0.000 3.499 108 T HA -0.027 4.323 4.350 0.001 0.000 0.227 108 T C 1.968 176.712 174.700 0.073 0.000 0.946 108 T CA 0.997 63.141 62.100 0.074 0.000 1.368 108 T CB -0.688 68.248 68.868 0.114 0.000 1.227 108 T HN 0.193 nan 8.240 nan 0.000 0.398 109 T N -1.167 113.452 114.554 0.109 0.000 3.043 109 T HA 0.382 4.732 4.350 0.001 0.000 0.263 109 T C 2.021 176.759 174.700 0.064 0.000 1.094 109 T CA 1.042 63.185 62.100 0.072 0.000 1.127 109 T CB -0.717 68.192 68.868 0.068 0.000 0.905 109 T HN 1.365 nan 8.240 nan 0.000 0.490 110 G N 0.437 109.293 108.800 0.093 0.000 2.184 110 G HA2 -0.204 3.756 3.960 0.001 0.000 0.264 110 G HA3 -0.204 3.756 3.960 0.001 0.000 0.264 110 G C 0.053 174.988 174.900 0.058 0.000 0.975 110 G CA 0.084 45.225 45.100 0.068 0.000 0.642 110 G HN 0.859 nan 8.290 nan 0.000 0.536 111 V N 0.986 120.938 119.914 0.064 0.000 2.482 111 V HA 0.515 4.636 4.120 0.001 0.000 0.295 111 V C 0.453 176.505 176.094 -0.070 0.000 1.026 111 V CA -0.871 61.422 62.300 -0.011 0.000 0.856 111 V CB 1.931 33.720 31.823 -0.056 0.000 1.001 111 V HN 0.276 nan 8.190 nan 0.000 0.424 112 V N 4.268 124.124 119.914 -0.096 0.000 2.508 112 V HA 0.195 4.316 4.120 0.001 0.000 0.281 112 V C 0.695 176.491 176.094 -0.497 0.000 1.041 112 V CA -0.244 61.905 62.300 -0.251 0.000 1.016 112 V CB 1.208 33.006 31.823 -0.043 0.000 0.984 112 V HN 0.863 nan 8.190 nan 0.000 0.478 113 N N 3.908 121.950 118.700 -1.096 0.000 2.602 113 N HA 0.089 4.829 4.740 0.001 0.000 0.238 113 N C 0.855 176.192 175.510 -0.287 0.000 1.084 113 N CA -0.118 52.519 53.050 -0.689 0.000 0.952 113 N CB 1.279 39.245 38.487 -0.869 0.000 1.244 113 N HN 0.722 nan 8.380 nan 0.000 0.512 114 Q N 4.282 124.001 119.800 -0.134 0.000 2.079 114 Q HA 0.085 4.425 4.340 0.001 0.000 0.200 114 Q C -1.103 174.928 176.000 0.051 0.000 0.974 114 Q CA 1.696 57.491 55.803 -0.013 0.000 0.840 114 Q CB -0.592 28.140 28.738 -0.010 0.000 0.898 114 Q HN 0.430 nan 8.270 nan 0.000 0.430 115 P HA -0.140 nan 4.420 nan 0.000 0.216 115 P C 0.767 178.170 177.300 0.172 0.000 1.150 115 P CA 1.012 64.170 63.100 0.096 0.000 0.837 115 P CB -0.211 31.546 31.700 0.096 0.000 0.786 116 F N 0.054 120.074 119.950 0.116 0.000 2.134 116 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 116 F C 2.023 177.955 175.800 0.220 0.000 1.097 116 F CA 1.370 59.511 58.000 0.235 0.000 1.264 116 F CB -0.758 38.513 39.000 0.451 0.000 1.001 116 F HN -0.234 nan 8.300 nan 0.000 0.479 117 I N 0.352 121.048 120.570 0.210 0.000 2.226 117 I HA -0.358 3.812 4.170 0.001 0.000 0.245 117 I C 2.014 178.134 176.117 0.006 0.000 1.100 117 I CA 1.298 62.675 61.300 0.129 0.000 1.374 117 I CB -0.686 37.447 38.000 0.221 0.000 1.057 117 I HN 0.169 nan 8.210 nan 0.000 0.413 118 N N 0.760 119.471 118.700 0.018 0.000 2.104 118 N HA -0.249 4.491 4.740 0.001 0.000 0.190 118 N C 1.746 177.218 175.510 -0.062 0.000 1.024 118 N CA 1.359 54.403 53.050 -0.010 0.000 0.853 118 N CB -0.414 38.077 38.487 0.006 0.000 1.008 118 N HN 0.452 nan 8.380 nan 0.000 0.424 119 E N 0.237 120.382 120.200 -0.092 0.000 2.110 119 E HA -0.130 4.220 4.350 0.001 0.000 0.193 119 E C 1.529 177.998 176.600 -0.219 0.000 0.988 119 E CA 0.790 57.106 56.400 -0.141 0.000 0.804 119 E CB 0.113 29.735 29.700 -0.130 0.000 0.745 119 E HN 0.138 nan 8.360 nan 0.000 0.458 120 I N 0.931 121.328 120.570 -0.288 0.000 2.353 120 I HA -0.169 4.002 4.170 0.001 0.000 0.248 120 I C 2.345 178.370 176.117 -0.154 0.000 1.119 120 I CA 1.148 62.291 61.300 -0.261 0.000 1.417 120 I CB -1.557 36.269 38.000 -0.290 0.000 1.078 120 I HN 0.136 nan 8.210 nan 0.000 0.421 121 T N 0.950 115.447 114.554 -0.094 0.000 2.720 121 T HA -0.232 4.119 4.350 0.001 0.000 0.268 121 T C 1.901 176.547 174.700 -0.091 0.000 1.037 121 T CA 1.438 63.505 62.100 -0.055 0.000 1.144 121 T CB -0.202 68.654 68.868 -0.019 0.000 0.864 121 T HN 0.414 nan 8.240 nan 0.000 0.444 122 Q N 0.179 119.909 119.800 -0.116 0.000 2.170 122 Q HA 0.035 4.375 4.340 0.001 0.000 0.203 122 Q C 2.361 178.223 176.000 -0.231 0.000 0.976 122 Q CA 0.961 56.682 55.803 -0.137 0.000 0.858 122 Q CB -0.308 28.358 28.738 -0.119 0.000 0.907 122 Q HN 0.473 nan 8.270 nan 0.000 0.433 123 L N -0.211 120.820 121.223 -0.321 0.000 2.056 123 L HA -0.178 4.163 4.340 0.001 0.000 0.207 123 L C 2.306 178.808 176.870 -0.613 0.000 1.078 123 L CA 0.762 55.221 54.840 -0.635 0.000 0.749 123 L CB -0.459 41.230 42.059 -0.615 0.000 0.901 123 L HN 0.125 nan 8.230 nan 0.000 0.433 124 V N -0.690 119.071 119.914 -0.255 0.000 2.287 124 V HA -0.311 3.809 4.120 0.001 0.000 0.248 124 V C 2.561 178.623 176.094 -0.052 0.000 1.053 124 V CA 2.203 64.463 62.300 -0.067 0.000 1.027 124 V CB -0.547 31.282 31.823 0.010 0.000 0.646 124 V HN 0.397 nan 8.190 nan 0.000 0.447 125 S N -0.799 114.849 115.700 -0.086 0.000 2.368 125 S HA -0.157 4.314 4.470 0.001 0.000 0.224 125 S C 1.937 176.504 174.600 -0.054 0.000 1.029 125 S CA 1.599 59.769 58.200 -0.051 0.000 0.988 125 S CB -0.355 62.814 63.200 -0.051 0.000 0.838 125 S HN 0.466 nan 8.310 nan 0.000 0.462 126 M N 0.601 120.118 119.600 -0.139 0.000 2.117 126 M HA -0.082 4.398 4.480 0.001 0.000 0.262 126 M C 1.319 177.647 176.300 0.046 0.000 1.065 126 M CA 1.748 56.983 55.300 -0.108 0.000 1.114 126 M CB -0.647 31.816 32.600 -0.229 0.000 1.361 126 M HN 0.266 nan 8.290 nan 0.000 0.408 127 F N 0.321 120.266 119.950 -0.008 0.000 2.259 127 F HA 0.016 4.543 4.527 0.000 0.000 0.298 127 F C 2.687 178.486 175.800 -0.002 0.000 1.088 127 F CA 0.928 58.925 58.000 -0.006 0.000 1.358 127 F CB -1.744 37.252 39.000 -0.006 0.000 1.040 127 F HN 0.217 nan 8.300 nan 0.000 0.505 128 A N -0.386 122.540 122.820 0.176 0.000 1.930 128 A HA -0.175 4.145 4.320 0.001 0.000 0.217 128 A C 2.140 179.766 177.584 0.069 0.000 1.175 128 A CA 1.237 53.334 52.037 0.100 0.000 0.627 128 A CB -0.667 18.370 19.000 0.062 0.000 0.815 128 A HN 0.417 nan 8.150 nan 0.000 0.443 129 Q N -0.385 119.451 119.800 0.061 0.000 2.230 129 Q HA 0.177 4.517 4.340 0.001 0.000 0.202 129 Q C 1.255 177.284 176.000 0.049 0.000 0.963 129 Q CA 0.465 56.293 55.803 0.041 0.000 0.866 129 Q CB -0.268 28.486 28.738 0.025 0.000 0.931 129 Q HN 0.671 nan 8.270 nan 0.000 0.452 130 A N 0.000 122.866 122.820 0.077 0.000 2.254 130 A HA 0.000 4.320 4.320 0.001 0.000 0.244 130 A CA 0.000 52.079 52.037 0.070 0.000 0.836 130 A CB 0.000 19.063 19.000 0.105 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486