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 1g7j_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVXXXXSLSI TcTVSGFSLT GYGVNWVRQP PGKGLEWLGM DATA SEQUENCE IWGDGNTDYN SALKSRLSIS KDNSKSQVFL KMNSLHTDDT ARYYcARERD DATA SEQUENCE YRLDYWGQGT TLTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.913 176.000 -0.145 0.000 1.003 1 Q CA 0.000 55.753 55.803 -0.083 0.000 1.022 1 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 2 V N 2.250 121.972 119.914 -0.320 0.000 2.508 2 V HA 0.479 4.604 4.120 0.007 0.000 0.281 2 V C 0.205 176.104 176.094 -0.325 0.000 1.041 2 V CA 0.394 62.429 62.300 -0.442 0.000 1.016 2 V CB 1.216 32.313 31.823 -1.209 0.000 0.984 2 V HN 0.749 nan 8.190 nan 0.000 0.478 3 Q N 4.695 124.441 119.800 -0.089 0.000 2.379 3 Q HA 0.748 5.093 4.340 0.007 0.000 0.278 3 Q C -1.815 174.205 176.000 0.033 0.000 1.068 3 Q CA -0.866 54.921 55.803 -0.027 0.000 0.816 3 Q CB 2.904 31.629 28.738 -0.023 0.000 1.387 3 Q HN 0.516 nan 8.270 nan 0.000 0.413 4 L N 1.469 122.716 121.223 0.040 0.000 2.431 4 L HA 0.489 4.833 4.340 0.007 0.000 0.266 4 L C -1.071 175.817 176.870 0.031 0.000 0.978 4 L CA -0.354 54.499 54.840 0.023 0.000 0.822 4 L CB 2.336 44.400 42.059 0.009 0.000 1.310 4 L HN 0.534 nan 8.230 nan 0.000 0.409 5 Q N 1.577 121.384 119.800 0.012 0.000 2.271 5 Q HA 0.530 4.874 4.340 0.007 0.000 0.268 5 Q C -1.365 174.663 176.000 0.046 0.000 1.021 5 Q CA -0.867 54.960 55.803 0.039 0.000 0.802 5 Q CB 2.860 31.617 28.738 0.031 0.000 1.282 5 Q HN 0.432 nan 8.270 nan 0.000 0.431 6 E N 0.852 121.102 120.200 0.084 0.000 2.301 6 E HA 0.499 4.853 4.350 0.007 0.000 0.275 6 E C -0.887 175.780 176.600 0.111 0.000 1.030 6 E CA -0.198 56.285 56.400 0.137 0.000 0.852 6 E CB 1.398 31.216 29.700 0.196 0.000 1.060 6 E HN 0.287 nan 8.360 nan 0.000 0.401 7 S N 0.760 116.533 115.700 0.121 0.000 2.594 7 S HA 0.826 5.301 4.470 0.007 0.000 0.296 7 S C -0.447 174.195 174.600 0.070 0.000 1.124 7 S CA -0.730 57.519 58.200 0.081 0.000 1.011 7 S CB 1.742 64.987 63.200 0.074 0.000 1.016 7 S HN 0.611 nan 8.310 nan 0.000 0.485 8 G N 1.741 110.561 108.800 0.033 0.000 2.727 8 G HA2 0.617 4.582 3.960 0.007 0.000 0.289 8 G HA3 0.617 4.582 3.960 0.007 0.000 0.289 8 G C -2.472 172.415 174.900 -0.022 0.000 1.418 8 G CA -1.089 44.005 45.100 -0.010 0.000 0.818 8 G HN 0.478 nan 8.290 nan 0.000 0.486 9 P HA 0.120 nan 4.420 nan 0.000 0.223 9 P C 1.604 178.882 177.300 -0.036 0.000 1.151 9 P CA 1.765 64.838 63.100 -0.045 0.000 0.787 9 P CB 0.230 31.890 31.700 -0.068 0.000 0.788 10 G N -0.498 108.280 108.800 -0.036 0.000 5.229 10 G HA2 -0.291 3.674 3.960 0.007 0.000 0.250 10 G HA3 -0.291 3.674 3.960 0.007 0.000 0.250 10 G C -0.239 174.648 174.900 -0.021 0.000 1.380 10 G CA 0.246 45.334 45.100 -0.019 0.000 0.933 10 G HN 0.494 nan 8.290 nan 0.000 0.731 11 L N 1.218 122.427 121.223 -0.023 0.000 2.362 11 L HA 0.807 5.151 4.340 0.007 0.000 0.275 11 L C 0.267 177.118 176.870 -0.032 0.000 0.998 11 L CA -0.236 54.591 54.840 -0.022 0.000 0.820 11 L CB 2.097 44.147 42.059 -0.015 0.000 1.270 11 L HN 1.318 nan 8.230 nan 0.000 0.415 18 L N 1.014 122.178 121.223 -0.099 0.000 2.388 18 L HA 1.025 5.369 4.340 0.007 0.000 0.264 18 L C -0.410 176.375 176.870 -0.143 0.000 0.998 18 L CA -0.327 54.439 54.840 -0.123 0.000 0.817 18 L CB 2.253 44.219 42.059 -0.156 0.000 1.338 18 L HN 0.809 nan 8.230 nan 0.000 0.414 19 S N 3.631 119.251 115.700 -0.133 0.000 2.571 19 S HA 0.780 5.255 4.470 0.007 0.000 0.284 19 S C -1.084 173.452 174.600 -0.107 0.000 1.128 19 S CA -0.556 57.573 58.200 -0.119 0.000 0.970 19 S CB 0.806 63.962 63.200 -0.073 0.000 1.039 19 S HN 0.635 nan 8.310 nan 0.000 0.485 20 I N 3.334 123.816 120.570 -0.147 0.000 2.509 20 I HA 0.394 4.568 4.170 0.007 0.000 0.293 20 I C -0.136 176.043 176.117 0.104 0.000 1.020 20 I CA -0.557 60.690 61.300 -0.089 0.000 1.088 20 I CB 2.518 40.363 38.000 -0.258 0.000 1.267 20 I HN 0.471 nan 8.210 nan 0.000 0.430 21 T N 3.975 118.658 114.554 0.215 0.000 2.859 21 T HA 0.289 4.643 4.350 0.007 0.000 0.281 21 T C -0.905 173.948 174.700 0.255 0.000 1.005 21 T CA -0.397 61.857 62.100 0.255 0.000 1.025 21 T CB 1.497 70.502 68.868 0.228 0.000 0.977 21 T HN 0.653 nan 8.240 nan 0.000 0.458 22 c N 3.854 122.536 118.600 0.138 0.000 2.316 22 c HA 0.647 5.222 4.570 0.007 0.000 0.324 22 c C 0.081 174.106 174.090 -0.109 0.000 1.226 22 c CA -0.361 55.967 56.329 -0.002 0.000 1.450 22 c CB -0.895 41.483 42.510 -0.221 0.000 2.123 22 c HN 0.914 nan 8.230 nan 0.000 0.454 23 T N 5.975 120.487 114.554 -0.071 0.000 2.767 23 T HA 0.543 4.897 4.350 0.007 0.000 0.284 23 T C 0.114 174.750 174.700 -0.108 0.000 0.973 23 T CA -0.306 61.737 62.100 -0.095 0.000 0.996 23 T CB 1.056 69.895 68.868 -0.048 0.000 0.927 23 T HN 1.025 nan 8.240 nan 0.000 0.456 24 V N 0.923 120.731 119.914 -0.176 0.000 3.019 24 V HA 1.032 5.156 4.120 0.007 0.000 0.317 24 V C -0.362 175.560 176.094 -0.287 0.000 1.094 24 V CA -0.904 61.266 62.300 -0.217 0.000 1.000 24 V CB 1.983 33.595 31.823 -0.352 0.000 1.060 24 V HN 1.008 nan 8.190 nan 0.000 0.443 25 S N -0.075 115.469 115.700 -0.261 0.000 2.588 25 S HA 0.822 5.297 4.470 0.007 0.000 0.269 25 S C 0.488 174.997 174.600 -0.151 0.000 1.157 25 S CA 0.205 58.265 58.200 -0.233 0.000 0.824 25 S CB 1.051 64.175 63.200 -0.125 0.000 1.126 25 S HN 2.789 nan 8.310 nan 0.000 0.464 26 G N 0.064 108.791 108.800 -0.122 0.000 2.195 26 G HA2 -0.051 3.913 3.960 0.007 0.000 0.246 26 G HA3 -0.051 3.913 3.960 0.007 0.000 0.246 26 G C -0.168 174.774 174.900 0.070 0.000 0.984 26 G CA 0.658 45.742 45.100 -0.027 0.000 0.633 26 G HN 2.075 nan 8.290 nan 0.000 0.525 27 F N -1.162 118.678 119.950 -0.182 0.000 2.741 27 F HA 0.820 5.352 4.527 0.008 0.000 0.311 27 F C -0.481 175.275 175.800 -0.073 0.000 1.149 27 F CA -1.153 56.745 58.000 -0.170 0.000 0.930 27 F CB 1.016 39.761 39.000 -0.424 0.000 1.312 27 F HN 0.371 nan 8.300 nan 0.000 0.450 28 S N 1.298 117.047 115.700 0.082 0.000 2.480 28 S HA 0.482 4.957 4.470 0.007 0.000 0.286 28 S C 0.671 175.350 174.600 0.132 0.000 1.180 28 S CA -0.745 57.459 58.200 0.007 0.000 1.075 28 S CB 0.764 64.020 63.200 0.093 0.000 0.996 28 S HN 0.794 nan 8.310 nan 0.000 0.487 29 L N 3.839 125.040 121.223 -0.036 0.000 2.362 29 L HA -0.043 4.302 4.340 0.007 0.000 0.219 29 L C 2.700 179.649 176.870 0.133 0.000 1.134 29 L CA 1.372 56.256 54.840 0.074 0.000 0.807 29 L CB -0.791 41.248 42.059 -0.034 0.000 0.927 29 L HN 0.880 nan 8.230 nan 0.000 0.447 30 T N -4.148 110.467 114.554 0.102 0.000 2.995 30 T HA -0.053 4.301 4.350 0.007 0.000 0.269 30 T C 1.592 176.343 174.700 0.084 0.000 1.091 30 T CA 1.002 63.153 62.100 0.085 0.000 1.128 30 T CB -0.172 68.731 68.868 0.057 0.000 0.891 30 T HN 0.371 nan 8.240 nan 0.000 0.492 31 G N -0.954 107.922 108.800 0.127 0.000 3.159 31 G HA2 0.450 4.414 3.960 0.007 0.000 0.232 31 G HA3 0.450 4.414 3.960 0.007 0.000 0.232 31 G C -0.466 174.208 174.900 -0.377 0.000 1.116 31 G CA -0.423 44.639 45.100 -0.062 0.000 0.767 31 G HN 0.504 nan 8.290 nan 0.000 0.547 32 Y N -1.039 119.323 120.300 0.103 0.000 2.562 32 Y HA 0.600 5.153 4.550 0.004 0.000 0.345 32 Y C 0.636 176.537 175.900 0.002 0.000 1.045 32 Y CA -1.021 57.098 58.100 0.031 0.000 1.028 32 Y CB 1.640 40.103 38.460 0.005 0.000 1.297 32 Y HN 0.084 nan 8.280 nan 0.000 0.463 33 G N 0.396 109.201 108.800 0.008 0.000 2.477 33 G HA2 0.564 4.529 3.960 0.007 0.000 0.304 33 G HA3 0.564 4.529 3.960 0.007 0.000 0.304 33 G C -1.563 173.249 174.900 -0.147 0.000 1.175 33 G CA -0.602 44.410 45.100 -0.145 0.000 0.907 33 G HN 0.408 nan 8.290 nan 0.000 0.509 34 V N 1.464 121.251 119.914 -0.212 0.000 2.525 34 V HA 0.335 4.460 4.120 0.007 0.000 0.299 34 V C -0.325 175.538 176.094 -0.386 0.000 1.034 34 V CA -0.968 61.157 62.300 -0.292 0.000 0.863 34 V CB 1.485 33.150 31.823 -0.264 0.000 0.999 34 V HN 0.765 nan 8.190 nan 0.000 0.423 35 N N 2.741 121.166 118.700 -0.457 0.000 2.430 35 N HA 0.527 5.272 4.740 0.007 0.000 0.298 35 N C -1.519 173.663 175.510 -0.546 0.000 1.130 35 N CA -0.599 52.210 53.050 -0.402 0.000 0.894 35 N CB 2.228 40.571 38.487 -0.239 0.000 1.209 35 N HN 0.532 nan 8.380 nan 0.000 0.503 36 W N 0.942 122.026 121.300 -0.361 0.000 2.587 36 W HA 0.544 5.210 4.660 0.010 0.000 0.324 36 W C -0.639 175.729 176.519 -0.252 0.000 1.040 36 W CA -0.509 56.701 57.345 -0.224 0.000 1.222 36 W CB 1.416 30.780 29.460 -0.160 0.000 1.381 36 W HN -0.018 nan 8.180 nan 0.000 0.483 37 V N 4.068 124.097 119.914 0.192 0.000 2.841 37 V HA 0.607 4.731 4.120 0.007 0.000 0.310 37 V C -0.309 175.939 176.094 0.256 0.000 1.090 37 V CA -1.287 61.132 62.300 0.199 0.000 0.930 37 V CB 2.057 34.045 31.823 0.276 0.000 1.014 37 V HN 0.615 nan 8.190 nan 0.000 0.425 38 R N 2.799 123.354 120.500 0.093 0.000 2.912 38 R HA 0.869 5.213 4.340 0.007 0.000 0.262 38 R C -1.112 175.199 176.300 0.019 0.000 1.057 38 R CA -0.963 55.064 56.100 -0.122 0.000 0.981 38 R CB 2.289 32.174 30.300 -0.692 0.000 1.201 38 R HN 0.622 nan 8.270 nan 0.000 0.484 39 Q N 1.338 121.119 119.800 -0.031 0.000 2.406 39 Q HA 0.375 4.719 4.340 0.007 0.000 0.244 39 Q C -2.721 173.280 176.000 0.001 0.000 0.884 39 Q CA -1.986 53.849 55.803 0.053 0.000 0.813 39 Q CB 2.655 31.508 28.738 0.192 0.000 1.368 39 Q HN 0.462 nan 8.270 nan 0.000 0.439 40 P HA 0.164 nan 4.420 nan 0.000 0.272 40 P C -2.582 174.733 177.300 0.025 0.000 1.230 40 P CA -1.010 62.097 63.100 0.011 0.000 0.788 40 P CB 0.032 31.746 31.700 0.024 0.000 0.949 41 P HA -0.018 nan 4.420 nan 0.000 0.260 41 P C 0.946 178.262 177.300 0.026 0.000 1.172 41 P CA 1.582 64.698 63.100 0.026 0.000 0.760 41 P CB -0.212 31.503 31.700 0.025 0.000 0.773 42 G N 1.093 109.908 108.800 0.026 0.000 2.180 42 G HA2 -0.287 3.677 3.960 0.007 0.000 0.263 42 G HA3 -0.287 3.677 3.960 0.007 0.000 0.263 42 G C 0.414 175.328 174.900 0.023 0.000 0.989 42 G CA 0.678 45.791 45.100 0.022 0.000 0.692 42 G HN 0.498 nan 8.290 nan 0.000 0.526 43 K N -0.510 119.907 120.400 0.029 0.000 2.307 43 K HA 0.791 5.116 4.320 0.007 0.000 0.239 43 K C 1.144 177.765 176.600 0.035 0.000 1.083 43 K CA 0.177 56.482 56.287 0.030 0.000 0.913 43 K CB 0.409 32.929 32.500 0.032 0.000 1.322 43 K HN 0.365 nan 8.250 nan 0.000 0.514 44 G N -0.185 108.638 108.800 0.038 0.000 2.537 44 G HA2 0.471 4.436 3.960 0.007 0.000 0.297 44 G HA3 0.471 4.436 3.960 0.007 0.000 0.297 44 G C -0.767 174.173 174.900 0.067 0.000 1.310 44 G CA -0.709 44.417 45.100 0.043 0.000 1.027 44 G HN 0.330 nan 8.290 nan 0.000 0.505 45 L N -0.042 121.229 121.223 0.080 0.000 2.349 45 L HA 0.419 4.764 4.340 0.007 0.000 0.275 45 L C 0.304 177.260 176.870 0.143 0.000 1.115 45 L CA -0.200 54.718 54.840 0.130 0.000 0.820 45 L CB 1.267 43.414 42.059 0.146 0.000 1.135 45 L HN 0.543 nan 8.230 nan 0.000 0.445 46 E N 2.112 122.407 120.200 0.159 0.000 2.224 46 E HA 0.158 4.513 4.350 0.007 0.000 0.265 46 E C -1.594 175.149 176.600 0.238 0.000 0.878 46 E CA -0.807 55.695 56.400 0.170 0.000 0.759 46 E CB 1.371 31.134 29.700 0.105 0.000 1.164 46 E HN 0.464 nan 8.360 nan 0.000 0.414 47 W N 6.089 127.442 121.300 0.087 0.000 2.266 47 W HA 0.195 4.859 4.660 0.007 0.000 0.317 47 W C -0.225 176.359 176.519 0.109 0.000 1.310 47 W CA -0.029 57.370 57.345 0.090 0.000 1.207 47 W CB 0.599 30.099 29.460 0.066 0.000 1.199 47 W HN 0.681 nan 8.180 nan 0.000 0.544 48 L N 4.761 125.752 121.223 -0.387 0.000 2.362 48 L HA 0.524 4.869 4.340 0.007 0.000 0.204 48 L C 1.290 177.774 176.870 -0.643 0.000 1.060 48 L CA 0.657 55.325 54.840 -0.287 0.000 0.827 48 L CB -0.510 41.500 42.059 -0.082 0.000 1.027 48 L HN 0.631 nan 8.230 nan 0.000 0.474 49 G N -0.136 107.867 108.800 -1.329 0.000 2.317 49 G HA2 0.442 4.407 3.960 0.007 0.000 0.293 49 G HA3 0.442 4.407 3.960 0.007 0.000 0.293 49 G C -1.636 172.736 174.900 -0.881 0.000 1.287 49 G CA -0.262 44.049 45.100 -1.315 0.000 0.850 49 G HN -0.027 nan 8.290 nan 0.000 0.515 50 M N -1.220 118.096 119.600 -0.473 0.000 2.682 50 M HA 0.844 5.328 4.480 0.007 0.000 0.272 50 M C -2.007 174.159 176.300 -0.225 0.000 1.232 50 M CA -1.039 54.099 55.300 -0.270 0.000 0.849 50 M CB 2.511 34.979 32.600 -0.220 0.000 1.695 50 M HN 0.803 nan 8.290 nan 0.000 0.481 51 I N 1.818 122.281 120.570 -0.177 0.000 2.447 51 I HA 0.558 4.733 4.170 0.007 0.000 0.287 51 I C -1.569 174.498 176.117 -0.084 0.000 1.023 51 I CA -0.284 60.988 61.300 -0.048 0.000 1.083 51 I CB 1.358 39.387 38.000 0.047 0.000 1.245 51 I HN 0.851 nan 8.210 nan 0.000 0.434 52 W N 4.997 126.299 121.300 0.003 0.000 2.093 52 W HA 0.373 5.036 4.660 0.005 0.000 0.352 52 W C 1.693 178.216 176.519 0.005 0.000 1.294 52 W CA 0.390 57.732 57.345 -0.005 0.000 1.290 52 W CB 0.446 29.903 29.460 -0.005 0.000 1.149 52 W HN 0.660 nan 8.180 nan 0.000 0.606 53 G N 0.766 109.712 108.800 0.243 0.000 2.469 53 G HA2 -0.356 3.609 3.960 0.007 0.000 0.220 53 G HA3 -0.356 3.609 3.960 0.007 0.000 0.220 53 G C 0.939 175.923 174.900 0.140 0.000 1.136 53 G CA 1.467 46.658 45.100 0.152 0.000 0.759 53 G HN 0.637 nan 8.290 nan 0.000 0.562 54 D N -0.776 119.721 120.400 0.161 0.000 2.336 54 D HA 0.267 4.911 4.640 0.007 0.000 0.229 54 D C 1.704 178.070 176.300 0.109 0.000 1.061 54 D CA 0.735 54.795 54.000 0.101 0.000 0.875 54 D CB -0.460 40.370 40.800 0.049 0.000 0.904 54 D HN 0.528 nan 8.370 nan 0.000 0.525 55 G N -0.199 108.692 108.800 0.152 0.000 2.241 55 G HA2 -0.321 3.644 3.960 0.007 0.000 0.244 55 G HA3 -0.321 3.644 3.960 0.007 0.000 0.244 55 G C 0.121 175.122 174.900 0.168 0.000 0.998 55 G CA -0.072 45.113 45.100 0.141 0.000 0.621 55 G HN 0.509 nan 8.290 nan 0.000 0.519 56 N N 1.453 120.269 118.700 0.193 0.000 2.441 56 N HA 0.477 5.221 4.740 0.007 0.000 0.251 56 N C 0.429 176.139 175.510 0.333 0.000 1.242 56 N CA 1.248 54.419 53.050 0.202 0.000 0.898 56 N CB 0.673 39.202 38.487 0.070 0.000 1.100 56 N HN 0.535 nan 8.380 nan 0.000 0.443 57 T N -1.842 112.851 114.554 0.233 0.000 2.907 57 T HA 0.521 4.875 4.350 0.007 0.000 0.292 57 T C -1.265 173.462 174.700 0.046 0.000 1.043 57 T CA -1.028 61.123 62.100 0.086 0.000 1.003 57 T CB 1.964 70.826 68.868 -0.009 0.000 1.084 57 T HN 0.204 nan 8.240 nan 0.000 0.483 58 D N 0.416 120.721 120.400 -0.159 0.000 2.756 58 D HA 0.464 5.109 4.640 0.007 0.000 0.226 58 D C -1.366 174.772 176.300 -0.269 0.000 1.186 58 D CA -0.208 53.813 54.000 0.035 0.000 0.845 58 D CB 2.440 43.468 40.800 0.380 0.000 1.610 58 D HN 0.595 nan 8.370 nan 0.000 0.465 59 Y N -0.170 120.296 120.300 0.276 0.000 2.605 59 Y HA 0.204 4.759 4.550 0.009 0.000 0.343 59 Y C 0.694 176.795 175.900 0.335 0.000 1.036 59 Y CA -1.126 57.072 58.100 0.164 0.000 1.065 59 Y CB 1.131 39.641 38.460 0.084 0.000 1.288 59 Y HN 0.195 nan 8.280 nan 0.000 0.481 60 N N 0.929 119.881 118.700 0.419 0.000 2.412 60 N HA -0.082 4.663 4.740 0.007 0.000 0.258 60 N C 1.011 176.697 175.510 0.294 0.000 1.236 60 N CA 0.977 54.274 53.050 0.411 0.000 0.882 60 N CB 1.277 39.923 38.487 0.266 0.000 1.066 60 N HN 0.874 nan 8.380 nan 0.000 0.465 61 S N 3.723 119.571 115.700 0.246 0.000 2.368 61 S HA -0.124 4.351 4.470 0.007 0.000 0.224 61 S C 1.912 176.580 174.600 0.113 0.000 1.029 61 S CA 0.943 59.245 58.200 0.169 0.000 0.988 61 S CB -0.415 62.868 63.200 0.138 0.000 0.838 61 S HN 0.657 nan 8.310 nan 0.000 0.462 62 A N 1.481 124.363 122.820 0.104 0.000 1.969 62 A HA 0.279 4.603 4.320 0.007 0.000 0.218 62 A C 2.151 179.764 177.584 0.048 0.000 1.169 62 A CA 1.138 53.213 52.037 0.064 0.000 0.635 62 A CB -0.606 18.429 19.000 0.058 0.000 0.810 62 A HN 0.579 nan 8.150 nan 0.000 0.445 63 L N -1.262 120.002 121.223 0.067 0.000 2.607 63 L HA 0.110 4.455 4.340 0.007 0.000 0.228 63 L C 2.061 178.929 176.870 -0.003 0.000 1.123 63 L CA 0.297 55.160 54.840 0.037 0.000 0.890 63 L CB -0.127 41.967 42.059 0.058 0.000 1.103 63 L HN 0.386 nan 8.230 nan 0.000 0.468 64 K N 1.160 121.566 120.400 0.010 0.000 2.127 64 K HA -0.246 4.078 4.320 0.007 0.000 0.208 64 K C 2.207 178.685 176.600 -0.203 0.000 1.047 64 K CA 2.003 58.229 56.287 -0.100 0.000 0.927 64 K CB 0.003 32.505 32.500 0.004 0.000 0.716 64 K HN 0.388 nan 8.250 nan 0.000 0.450 65 S N -0.145 115.491 115.700 -0.107 0.000 2.515 65 S HA -0.036 4.438 4.470 0.007 0.000 0.231 65 S C 1.410 175.942 174.600 -0.112 0.000 0.987 65 S CA 0.366 58.504 58.200 -0.104 0.000 0.936 65 S CB -0.062 63.105 63.200 -0.055 0.000 0.766 65 S HN 0.354 nan 8.310 nan 0.000 0.528 66 R N 0.028 120.462 120.500 -0.110 0.000 2.437 66 R HA 0.467 4.811 4.340 0.007 0.000 0.257 66 R C -0.465 175.766 176.300 -0.117 0.000 0.927 66 R CA -0.063 55.983 56.100 -0.090 0.000 1.078 66 R CB 0.300 30.571 30.300 -0.048 0.000 1.161 66 R HN 0.356 nan 8.270 nan 0.000 0.529 67 L N 0.156 121.263 121.223 -0.194 0.000 2.342 67 L HA 0.469 4.814 4.340 0.007 0.000 0.271 67 L C -0.337 176.360 176.870 -0.288 0.000 1.008 67 L CA -0.804 53.925 54.840 -0.185 0.000 0.818 67 L CB 2.238 44.255 42.059 -0.070 0.000 1.296 67 L HN -0.151 nan 8.230 nan 0.000 0.427 68 S N 2.771 118.432 115.700 -0.066 0.000 2.720 68 S HA 0.650 5.125 4.470 0.007 0.000 0.278 68 S C -1.029 173.674 174.600 0.171 0.000 1.172 68 S CA -0.415 57.814 58.200 0.049 0.000 1.019 68 S CB 0.796 63.987 63.200 -0.015 0.000 1.049 68 S HN 0.435 nan 8.310 nan 0.000 0.483 69 I N 4.069 124.844 120.570 0.342 0.000 2.441 69 I HA 0.614 4.788 4.170 0.007 0.000 0.295 69 I C 0.152 176.407 176.117 0.231 0.000 0.994 69 I CA -0.281 61.152 61.300 0.222 0.000 1.144 69 I CB 2.160 40.264 38.000 0.173 0.000 1.314 69 I HN 0.738 nan 8.210 nan 0.000 0.445 70 S N 5.148 121.007 115.700 0.265 0.000 2.671 70 S HA 0.819 5.294 4.470 0.007 0.000 0.277 70 S C -1.081 173.719 174.600 0.333 0.000 1.165 70 S CA -0.904 57.460 58.200 0.273 0.000 0.822 70 S CB 2.629 65.979 63.200 0.250 0.000 1.150 70 S HN 0.725 nan 8.310 nan 0.000 0.479 71 K N -0.508 120.065 120.400 0.289 0.000 2.533 71 K HA 0.642 4.967 4.320 0.007 0.000 0.284 71 K C -2.294 174.453 176.600 0.244 0.000 1.025 71 K CA -0.782 55.620 56.287 0.190 0.000 0.900 71 K CB 1.592 34.121 32.500 0.048 0.000 1.519 71 K HN 0.493 nan 8.250 nan 0.000 0.432 72 D N 0.597 121.098 120.400 0.168 0.000 2.389 72 D HA 0.245 4.889 4.640 0.007 0.000 0.256 72 D C -0.280 176.047 176.300 0.046 0.000 1.239 72 D CA -0.427 53.666 54.000 0.155 0.000 0.925 72 D CB 0.927 41.873 40.800 0.243 0.000 1.145 72 D HN 0.588 nan 8.370 nan 0.000 0.542 73 N N 1.043 119.763 118.700 0.033 0.000 2.137 73 N HA -0.191 4.554 4.740 0.007 0.000 0.190 73 N C 1.747 177.246 175.510 -0.018 0.000 1.017 73 N CA 1.481 54.529 53.050 -0.003 0.000 0.859 73 N CB -0.013 38.483 38.487 0.014 0.000 1.002 73 N HN 0.530 nan 8.380 nan 0.000 0.428 74 S N 0.271 115.973 115.700 0.005 0.000 2.447 74 S HA 0.010 4.484 4.470 0.007 0.000 0.233 74 S C 1.417 176.010 174.600 -0.012 0.000 1.006 74 S CA 0.735 58.933 58.200 -0.003 0.000 0.957 74 S CB -0.012 63.195 63.200 0.011 0.000 0.773 74 S HN 0.245 nan 8.310 nan 0.000 0.507 75 K N 0.842 121.241 120.400 -0.002 0.000 2.372 75 K HA 0.310 4.634 4.320 0.007 0.000 0.200 75 K C -0.106 176.460 176.600 -0.058 0.000 1.022 75 K CA 0.254 56.536 56.287 -0.007 0.000 1.125 75 K CB 0.303 32.833 32.500 0.048 0.000 0.855 75 K HN 0.268 nan 8.250 nan 0.000 0.524 76 S N 1.855 117.496 115.700 -0.099 0.000 3.614 76 S HA -0.189 4.285 4.470 0.007 0.000 0.360 76 S C -0.458 174.024 174.600 -0.197 0.000 1.023 76 S CA 0.855 58.947 58.200 -0.180 0.000 1.114 76 S CB -1.087 61.982 63.200 -0.218 0.000 0.907 76 S HN 0.456 nan 8.310 nan 0.000 0.470 77 Q N -0.475 119.202 119.800 -0.205 0.000 2.375 77 Q HA 0.694 5.038 4.340 0.007 0.000 0.271 77 Q C -0.685 174.957 176.000 -0.597 0.000 1.074 77 Q CA -0.773 54.812 55.803 -0.364 0.000 0.808 77 Q CB 2.371 30.918 28.738 -0.318 0.000 1.327 77 Q HN 0.224 nan 8.270 nan 0.000 0.441 78 V N 2.546 122.101 119.914 -0.599 0.000 2.628 78 V HA 0.592 4.716 4.120 0.007 0.000 0.306 78 V C -1.089 174.718 176.094 -0.478 0.000 1.045 78 V CA -0.662 61.370 62.300 -0.447 0.000 0.905 78 V CB 1.321 33.076 31.823 -0.114 0.000 0.997 78 V HN 0.576 nan 8.190 nan 0.000 0.436 79 F N 4.063 124.178 119.950 0.275 0.000 2.520 79 F HA 0.702 5.234 4.527 0.009 0.000 0.322 79 F C -0.440 175.351 175.800 -0.014 0.000 1.103 79 F CA -0.846 57.250 58.000 0.159 0.000 0.926 79 F CB 1.817 40.847 39.000 0.050 0.000 1.154 79 F HN 0.288 nan 8.300 nan 0.000 0.453 80 L N 3.950 125.028 121.223 -0.242 0.000 2.305 80 L HA 0.578 4.922 4.340 0.007 0.000 0.284 80 L C -1.146 175.523 176.870 -0.334 0.000 1.013 80 L CA -0.656 53.795 54.840 -0.649 0.000 0.819 80 L CB 1.138 42.186 42.059 -1.685 0.000 1.227 80 L HN 0.549 nan 8.230 nan 0.000 0.417 81 K N 6.390 126.674 120.400 -0.194 0.000 2.292 81 K HA 0.715 5.039 4.320 0.007 0.000 0.257 81 K C -1.200 175.313 176.600 -0.145 0.000 0.940 81 K CA -0.507 55.693 56.287 -0.146 0.000 0.811 81 K CB 2.101 34.551 32.500 -0.084 0.000 1.120 81 K HN 0.599 nan 8.250 nan 0.000 0.428 82 M N 2.175 121.687 119.600 -0.146 0.000 2.464 82 M HA 0.366 4.850 4.480 0.007 0.000 0.308 82 M C -0.661 175.586 176.300 -0.088 0.000 1.127 82 M CA -0.997 54.235 55.300 -0.114 0.000 0.913 82 M CB 2.028 34.557 32.600 -0.119 0.000 1.689 82 M HN 0.670 nan 8.290 nan 0.000 0.445 83 N N -1.403 117.258 118.700 -0.066 0.000 2.577 83 N HA 0.574 5.319 4.740 0.007 0.000 0.285 83 N C -0.810 174.683 175.510 -0.028 0.000 1.309 83 N CA -0.914 52.106 53.050 -0.050 0.000 0.798 83 N CB 1.393 39.849 38.487 -0.052 0.000 1.463 83 N HN 0.620 nan 8.380 nan 0.000 0.518 84 S N -1.119 114.571 115.700 -0.018 0.000 3.614 84 S HA -0.163 4.311 4.470 0.007 0.000 0.360 84 S C -0.014 174.604 174.600 0.030 0.000 1.023 84 S CA 0.140 58.343 58.200 0.005 0.000 1.114 84 S CB -1.971 61.231 63.200 0.003 0.000 0.907 84 S HN 0.495 nan 8.310 nan 0.000 0.470 85 L N 0.857 122.091 121.223 0.018 0.000 2.554 85 L HA 0.159 4.504 4.340 0.007 0.000 0.293 85 L C 0.653 177.579 176.870 0.093 0.000 1.252 85 L CA 0.698 55.562 54.840 0.040 0.000 0.862 85 L CB 0.180 42.239 42.059 0.000 0.000 1.113 85 L HN 0.516 nan 8.230 nan 0.000 0.510 86 H N -0.528 118.547 119.070 0.008 0.000 2.895 86 H HA 0.170 4.730 4.556 0.007 0.000 0.373 86 H C 0.800 176.142 175.328 0.024 0.000 1.174 86 H CA -0.018 56.039 56.048 0.014 0.000 1.144 86 H CB 1.649 31.422 29.762 0.018 0.000 1.793 86 H HN 0.651 nan 8.280 nan 0.000 0.551 87 T N -0.539 113.754 114.554 -0.434 0.000 2.897 87 T HA -0.153 4.201 4.350 0.007 0.000 0.271 87 T C 1.079 175.818 174.700 0.065 0.000 1.084 87 T CA 1.592 63.592 62.100 -0.166 0.000 1.123 87 T CB -0.128 68.603 68.868 -0.228 0.000 0.865 87 T HN 0.530 nan 8.240 nan 0.000 0.496 88 D N 1.699 122.314 120.400 0.360 0.000 2.310 88 D HA -0.035 4.610 4.640 0.007 0.000 0.212 88 D C 1.364 177.777 176.300 0.188 0.000 0.965 88 D CA 0.673 54.851 54.000 0.296 0.000 0.879 88 D CB -0.311 40.669 40.800 0.300 0.000 0.921 88 D HN 0.479 nan 8.370 nan 0.000 0.510 89 D N -0.126 120.394 120.400 0.200 0.000 2.349 89 D HA -0.027 4.618 4.640 0.007 0.000 0.224 89 D C 0.157 176.596 176.300 0.232 0.000 1.029 89 D CA 0.356 54.482 54.000 0.209 0.000 0.879 89 D CB -0.094 40.826 40.800 0.200 0.000 0.906 89 D HN 0.025 nan 8.370 nan 0.000 0.528 90 T N 1.408 116.053 114.554 0.151 0.000 2.817 90 T HA 0.459 4.813 4.350 0.007 0.000 0.295 90 T C 0.245 175.019 174.700 0.124 0.000 0.958 90 T CA 0.045 62.226 62.100 0.135 0.000 1.157 90 T CB 0.812 69.725 68.868 0.075 0.000 0.898 90 T HN 0.176 nan 8.240 nan 0.000 0.536 91 A N 3.626 126.546 122.820 0.166 0.000 2.452 91 A HA 0.650 4.974 4.320 0.007 0.000 0.294 91 A C -0.952 176.671 177.584 0.065 0.000 1.010 91 A CA -1.049 51.010 52.037 0.035 0.000 0.613 91 A CB 0.890 19.799 19.000 -0.152 0.000 1.363 91 A HN 0.688 nan 8.150 nan 0.000 0.463 92 R N 0.046 120.507 120.500 -0.065 0.000 2.297 92 R HA 0.597 4.942 4.340 0.007 0.000 0.308 92 R C -1.752 174.409 176.300 -0.231 0.000 1.029 92 R CA -0.030 56.003 56.100 -0.112 0.000 0.929 92 R CB 0.335 30.491 30.300 -0.240 0.000 1.046 92 R HN 0.588 nan 8.270 nan 0.000 0.461 93 Y N 3.822 124.035 120.300 -0.144 0.000 2.331 93 Y HA 0.325 4.880 4.550 0.007 0.000 0.338 93 Y C -0.842 175.075 175.900 0.029 0.000 0.992 93 Y CA -0.346 57.773 58.100 0.031 0.000 1.121 93 Y CB 1.265 39.790 38.460 0.108 0.000 1.184 93 Y HN 0.480 nan 8.280 nan 0.000 0.469 94 Y N 1.681 122.195 120.300 0.356 0.000 2.468 94 Y HA 0.584 5.139 4.550 0.008 0.000 0.342 94 Y C 0.070 175.984 175.900 0.023 0.000 1.021 94 Y CA -1.330 56.919 58.100 0.248 0.000 1.079 94 Y CB 1.408 40.075 38.460 0.345 0.000 1.226 94 Y HN 0.681 nan 8.280 nan 0.000 0.460 95 c N 0.589 119.119 118.600 -0.116 0.000 2.435 95 c HA 1.025 5.600 4.570 0.007 0.000 0.333 95 c C -0.200 173.605 174.090 -0.475 0.000 1.202 95 c CA -0.901 54.987 56.329 -0.735 0.000 1.830 95 c CB 0.417 42.203 42.510 -1.206 0.000 2.326 95 c HN 1.025 nan 8.230 nan 0.000 0.507 96 A N 2.386 124.817 122.820 -0.647 0.000 2.488 96 A HA 0.777 5.102 4.320 0.007 0.000 0.298 96 A C -0.585 176.675 177.584 -0.540 0.000 1.044 96 A CA -0.592 51.019 52.037 -0.710 0.000 0.693 96 A CB 1.019 19.099 19.000 -1.534 0.000 1.272 96 A HN 1.044 nan 8.150 nan 0.000 0.402 97 R N 1.191 121.452 120.500 -0.398 0.000 2.438 97 R HA 0.299 4.644 4.340 0.007 0.000 0.287 97 R C -0.295 175.821 176.300 -0.306 0.000 1.077 97 R CA 0.046 55.937 56.100 -0.348 0.000 1.034 97 R CB 0.564 30.555 30.300 -0.514 0.000 0.993 97 R HN 0.807 nan 8.270 nan 0.000 0.459 98 E N 3.824 123.879 120.200 -0.241 0.000 2.133 98 E HA 0.142 4.497 4.350 0.007 0.000 0.274 98 E C -1.089 175.460 176.600 -0.084 0.000 0.930 98 E CA -0.686 55.586 56.400 -0.214 0.000 0.770 98 E CB 0.974 30.483 29.700 -0.318 0.000 1.104 98 E HN 0.424 nan 8.360 nan 0.000 0.403 99 R N 4.399 124.873 120.500 -0.044 0.000 2.320 99 R HA 0.120 4.464 4.340 0.007 0.000 0.319 99 R C -0.966 175.308 176.300 -0.043 0.000 0.969 99 R CA -0.359 55.775 56.100 0.056 0.000 0.857 99 R CB 0.445 30.833 30.300 0.146 0.000 1.160 99 R HN 0.723 nan 8.270 nan 0.000 0.491 100 D N 4.539 124.856 120.400 -0.138 0.000 2.735 100 D HA -0.267 4.378 4.640 0.007 0.000 0.235 100 D C -1.051 175.284 176.300 0.058 0.000 1.175 100 D CA 1.631 55.583 54.000 -0.081 0.000 0.683 100 D CB -0.881 39.967 40.800 0.081 0.000 1.008 100 D HN 0.790 nan 8.370 nan 0.000 0.416 101 Y N -2.604 117.705 120.300 0.015 0.000 4.032 101 Y HA -0.362 4.191 4.550 0.005 0.000 0.230 101 Y C 0.873 176.761 175.900 -0.020 0.000 1.202 101 Y CA 1.151 59.249 58.100 -0.003 0.000 1.878 101 Y CB -1.675 36.798 38.460 0.021 0.000 1.586 101 Y HN 0.538 nan 8.280 nan 0.000 0.673 102 R N -0.461 120.042 120.500 0.005 0.000 2.604 102 R HA 0.650 4.994 4.340 0.007 0.000 0.270 102 R C -1.144 175.127 176.300 -0.048 0.000 1.052 102 R CA -1.120 54.984 56.100 0.007 0.000 0.902 102 R CB 0.797 31.112 30.300 0.026 0.000 1.233 102 R HN 0.253 nan 8.270 nan 0.000 0.455 103 L N 3.463 124.668 121.223 -0.029 0.000 2.282 103 L HA 0.189 4.533 4.340 0.007 0.000 0.287 103 L C 0.719 177.584 176.870 -0.008 0.000 1.075 103 L CA -0.365 54.395 54.840 -0.132 0.000 0.839 103 L CB 0.813 42.695 42.059 -0.294 0.000 1.219 103 L HN 0.759 nan 8.230 nan 0.000 0.434 104 D N 1.387 121.733 120.400 -0.090 0.000 2.327 104 D HA -0.081 4.563 4.640 0.007 0.000 0.205 104 D C -0.043 176.063 176.300 -0.324 0.000 0.989 104 D CA 0.683 54.583 54.000 -0.167 0.000 0.873 104 D CB 0.166 40.849 40.800 -0.196 0.000 0.955 104 D HN 0.248 nan 8.370 nan 0.000 0.515 105 Y N -1.216 119.051 120.300 -0.055 0.000 2.457 105 Y HA 0.443 4.996 4.550 0.005 0.000 0.343 105 Y C -1.019 174.891 175.900 0.017 0.000 0.994 105 Y CA -1.211 56.898 58.100 0.014 0.000 1.031 105 Y CB 1.598 39.982 38.460 -0.127 0.000 1.246 105 Y HN -0.239 nan 8.280 nan 0.000 0.449 106 W N 1.059 122.379 121.300 0.033 0.000 2.864 106 W HA 0.707 5.370 4.660 0.005 0.000 0.343 106 W C 0.309 176.858 176.519 0.049 0.000 1.109 106 W CA -1.293 56.043 57.345 -0.015 0.000 1.192 106 W CB 1.430 30.822 29.460 -0.113 0.000 1.426 106 W HN 0.675 nan 8.180 nan 0.000 0.529 107 G N 0.338 109.322 108.800 0.307 0.000 2.616 107 G HA2 0.183 4.147 3.960 0.007 0.000 0.268 107 G HA3 0.183 4.147 3.960 0.007 0.000 0.268 107 G C 0.199 175.321 174.900 0.370 0.000 1.213 107 G CA -0.391 44.862 45.100 0.255 0.000 0.926 107 G HN 0.610 nan 8.290 nan 0.000 0.523 108 Q N -0.594 119.362 119.800 0.259 0.000 2.378 108 Q HA 0.264 4.608 4.340 0.007 0.000 0.205 108 Q C 1.295 177.436 176.000 0.235 0.000 0.954 108 Q CA 0.711 56.663 55.803 0.247 0.000 0.901 108 Q CB 0.112 28.932 28.738 0.138 0.000 0.981 108 Q HN 1.034 nan 8.270 nan 0.000 0.483 109 G N 0.135 109.032 108.800 0.162 0.000 2.663 109 G HA2 -0.171 3.794 3.960 0.007 0.000 0.686 109 G HA3 -0.171 3.794 3.960 0.007 0.000 0.686 109 G C -0.787 174.091 174.900 -0.036 0.000 1.288 109 G CA -0.353 44.672 45.100 -0.125 0.000 0.836 109 G HN 0.052 nan 8.290 nan 0.000 0.584 110 T N -0.026 114.514 114.554 -0.022 0.000 2.921 110 T HA 0.683 5.037 4.350 0.007 0.000 0.297 110 T C 0.209 174.943 174.700 0.055 0.000 1.013 110 T CA 0.491 62.613 62.100 0.037 0.000 0.990 110 T CB 1.295 70.210 68.868 0.078 0.000 1.023 110 T HN 1.010 nan 8.240 nan 0.000 0.447 111 T N 4.821 119.397 114.554 0.038 0.000 2.869 111 T HA 0.569 4.924 4.350 0.007 0.000 0.295 111 T C -0.549 174.192 174.700 0.068 0.000 0.987 111 T CA -0.342 61.794 62.100 0.060 0.000 1.109 111 T CB 0.649 69.535 68.868 0.031 0.000 0.932 111 T HN 0.501 nan 8.240 nan 0.000 0.518 112 L N 3.486 124.782 121.223 0.122 0.000 2.385 112 L HA 0.656 5.001 4.340 0.007 0.000 0.273 112 L C -0.642 176.274 176.870 0.077 0.000 0.990 112 L CA -0.060 54.817 54.840 0.062 0.000 0.821 112 L CB 2.171 44.220 42.059 -0.017 0.000 1.279 112 L HN 0.601 nan 8.230 nan 0.000 0.412 113 T N 3.958 118.529 114.554 0.028 0.000 2.841 113 T HA 0.484 4.838 4.350 0.007 0.000 0.285 113 T C -0.791 173.912 174.700 0.004 0.000 0.991 113 T CA -0.453 61.662 62.100 0.026 0.000 0.966 113 T CB 1.666 70.543 68.868 0.016 0.000 0.962 113 T HN 0.323 nan 8.240 nan 0.000 0.438 114 V N 3.225 123.142 119.914 0.005 0.000 2.389 114 V HA 0.163 4.288 4.120 0.007 0.000 0.264 114 V C 1.208 177.285 176.094 -0.027 0.000 1.049 114 V CA -0.430 61.860 62.300 -0.016 0.000 0.932 114 V CB 1.148 32.961 31.823 -0.017 0.000 1.011 114 V HN 1.109 nan 8.190 nan 0.000 0.475 115 S N 4.542 120.225 115.700 -0.027 0.000 2.925 115 S HA -0.060 4.414 4.470 0.007 0.000 0.264 115 S C 0.569 175.149 174.600 -0.033 0.000 0.705 115 S CA 0.416 58.600 58.200 -0.027 0.000 2.141 115 S CB -0.725 62.459 63.200 -0.027 0.000 1.245 115 S HN 0.916 nan 8.310 nan 0.000 0.661 116 S N 0.000 115.680 115.700 -0.033 0.000 2.498 116 S HA 0.000 4.474 4.470 0.007 0.000 0.327 116 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 116 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517