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 3ecb_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.204 176.117 0.146 0.000 1.063 1 I CA 0.000 61.348 61.300 0.081 0.000 1.566 1 I CB 0.000 38.021 38.000 0.035 0.000 1.214 2 Q N 2.201 122.102 119.800 0.168 0.000 2.084 2 Q HA -0.185 4.154 4.340 -0.001 0.000 0.215 2 Q C -0.429 175.674 176.000 0.171 0.000 1.020 2 Q CA 2.017 57.918 55.803 0.164 0.000 0.887 2 Q CB -0.182 28.660 28.738 0.173 0.000 0.975 2 Q HN 0.358 nan 8.270 nan 0.000 0.413 3 K N 0.123 120.675 120.400 0.252 0.000 2.471 3 K HA 0.390 4.709 4.320 -0.001 0.000 0.252 3 K C -1.229 175.489 176.600 0.198 0.000 0.938 3 K CA -0.320 56.088 56.287 0.203 0.000 0.796 3 K CB 2.226 34.841 32.500 0.191 0.000 1.161 3 K HN -0.095 nan 8.250 nan 0.000 0.425 4 T N 4.856 119.481 114.554 0.119 0.000 2.851 4 T HA 0.181 4.530 4.350 -0.001 0.000 0.298 4 T C -2.195 172.499 174.700 -0.010 0.000 0.977 4 T CA -1.229 60.908 62.100 0.061 0.000 1.126 4 T CB 0.462 69.361 68.868 0.052 0.000 0.916 4 T HN 0.339 nan 8.240 nan 0.000 0.529 5 P HA 0.088 nan 4.420 nan 0.000 0.268 5 P C -0.797 176.449 177.300 -0.090 0.000 1.205 5 P CA -0.394 62.623 63.100 -0.138 0.000 0.771 5 P CB 0.608 32.069 31.700 -0.398 0.000 0.858 6 Q N 2.600 122.351 119.800 -0.083 0.000 2.325 6 Q HA 0.488 4.827 4.340 -0.001 0.000 0.262 6 Q C -0.105 175.848 176.000 -0.078 0.000 0.968 6 Q CA -0.434 55.326 55.803 -0.073 0.000 0.877 6 Q CB 1.580 30.274 28.738 -0.072 0.000 1.253 6 Q HN 0.485 nan 8.270 nan 0.000 0.448 7 I N 2.332 122.880 120.570 -0.037 0.000 2.362 7 I HA 0.270 4.439 4.170 -0.001 0.000 0.289 7 I C 0.041 176.199 176.117 0.067 0.000 0.994 7 I CA -0.488 60.807 61.300 -0.008 0.000 1.158 7 I CB 1.295 39.279 38.000 -0.027 0.000 1.315 7 I HN 0.261 nan 8.210 nan 0.000 0.451 8 Q N 5.476 125.367 119.800 0.150 0.000 2.333 8 Q HA 0.636 4.975 4.340 -0.001 0.000 0.267 8 Q C -1.282 174.945 176.000 0.379 0.000 1.012 8 Q CA -0.860 55.098 55.803 0.257 0.000 0.824 8 Q CB 3.379 32.269 28.738 0.253 0.000 1.290 8 Q HN 0.405 nan 8.270 nan 0.000 0.449 9 V N 3.796 123.928 119.914 0.362 0.000 2.444 9 V HA 0.598 4.717 4.120 -0.001 0.000 0.294 9 V C -1.033 175.321 176.094 0.434 0.000 1.022 9 V CA -0.707 61.752 62.300 0.265 0.000 0.850 9 V CB 0.207 32.142 31.823 0.187 0.000 0.992 9 V HN 0.768 nan 8.190 nan 0.000 0.426 10 Y N 1.894 122.213 120.300 0.033 0.000 2.677 10 Y HA 0.782 5.330 4.550 -0.002 0.000 0.334 10 Y C -0.316 175.534 175.900 -0.083 0.000 1.196 10 Y CA -1.096 57.083 58.100 0.131 0.000 1.059 10 Y CB 1.137 39.691 38.460 0.156 0.000 1.315 10 Y HN 0.523 nan 8.280 nan 0.000 0.455 11 S N 0.795 116.588 115.700 0.154 0.000 2.651 11 S HA 0.434 4.903 4.470 -0.001 0.000 0.291 11 S C 0.760 175.433 174.600 0.122 0.000 1.141 11 S CA -0.475 57.733 58.200 0.014 0.000 1.027 11 S CB 2.187 65.524 63.200 0.229 0.000 1.043 11 S HN 1.047 nan 8.310 nan 0.000 0.530 12 R N 0.480 120.978 120.500 -0.003 0.000 2.083 12 R HA -0.078 4.261 4.340 -0.001 0.000 0.237 12 R C -0.008 176.297 176.300 0.007 0.000 1.137 12 R CA 1.448 57.511 56.100 -0.062 0.000 0.951 12 R CB -0.189 29.961 30.300 -0.249 0.000 0.851 12 R HN 0.761 nan 8.270 nan 0.000 0.434 13 H N -0.717 118.412 119.070 0.099 0.000 2.621 13 H HA 0.388 4.942 4.556 -0.002 0.000 0.360 13 H C -2.376 173.033 175.328 0.135 0.000 1.163 13 H CA -3.125 52.978 56.048 0.092 0.000 1.194 13 H CB 1.487 31.280 29.762 0.052 0.000 1.649 13 H HN 0.019 nan 8.280 nan 0.000 0.532 14 P HA -0.015 nan 4.420 nan 0.000 0.260 14 P C -2.400 175.019 177.300 0.199 0.000 1.172 14 P CA -0.589 62.630 63.100 0.199 0.000 0.760 14 P CB -0.222 31.547 31.700 0.114 0.000 0.773 15 P HA 0.147 nan 4.420 nan 0.000 0.276 15 P C -0.712 176.669 177.300 0.134 0.000 1.235 15 P CA 0.156 63.408 63.100 0.253 0.000 0.772 15 P CB 0.955 32.958 31.700 0.504 0.000 0.871 16 E N 2.079 122.322 120.200 0.073 0.000 2.218 16 E HA 0.250 4.600 4.350 -0.001 0.000 0.263 16 E C -0.532 176.077 176.600 0.015 0.000 0.879 16 E CA -0.964 55.459 56.400 0.037 0.000 0.762 16 E CB 0.985 30.695 29.700 0.017 0.000 1.166 16 E HN 0.320 nan 8.360 nan 0.000 0.415 17 N N 1.532 120.248 118.700 0.027 0.000 2.411 17 N HA 0.049 4.788 4.740 -0.001 0.000 0.265 17 N C 0.993 176.502 175.510 -0.002 0.000 1.266 17 N CA 1.323 54.386 53.050 0.022 0.000 0.889 17 N CB 0.896 39.405 38.487 0.036 0.000 1.069 17 N HN 0.948 nan 8.380 nan 0.000 0.476 18 G N 1.226 110.012 108.800 -0.023 0.000 2.175 18 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.244 18 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.244 18 G C 0.168 175.043 174.900 -0.041 0.000 0.982 18 G CA 0.255 45.339 45.100 -0.025 0.000 0.641 18 G HN 0.648 nan 8.290 nan 0.000 0.527 19 K N 1.217 121.582 120.400 -0.059 0.000 2.235 19 K HA 0.591 4.910 4.320 -0.001 0.000 0.266 19 K C -2.545 173.990 176.600 -0.108 0.000 0.980 19 K CA -2.286 53.967 56.287 -0.057 0.000 0.849 19 K CB 1.791 34.274 32.500 -0.028 0.000 1.098 19 K HN -0.031 nan 8.250 nan 0.000 0.445 20 P HA 0.066 nan 4.420 nan 0.000 0.266 20 P C -1.001 176.235 177.300 -0.107 0.000 1.195 20 P CA -0.108 62.926 63.100 -0.109 0.000 0.768 20 P CB 0.578 32.251 31.700 -0.046 0.000 0.838 21 N N 1.446 120.047 118.700 -0.165 0.000 3.243 21 N HA 0.498 5.237 4.740 -0.001 0.000 0.280 21 N C -1.672 173.879 175.510 0.068 0.000 1.545 21 N CA -0.511 52.486 53.050 -0.088 0.000 0.854 21 N CB 1.263 39.626 38.487 -0.207 0.000 1.612 21 N HN 0.121 nan 8.380 nan 0.000 0.577 22 I N 1.581 122.226 120.570 0.126 0.000 2.498 22 I HA 0.352 4.521 4.170 -0.001 0.000 0.290 22 I C -0.797 175.260 176.117 -0.099 0.000 1.032 22 I CA -0.850 60.488 61.300 0.064 0.000 1.073 22 I CB 2.274 40.229 38.000 -0.076 0.000 1.251 22 I HN 0.302 nan 8.210 nan 0.000 0.426 23 L N 7.220 128.157 121.223 -0.477 0.000 2.275 23 L HA 0.494 4.834 4.340 -0.001 0.000 0.288 23 L C -0.599 175.906 176.870 -0.608 0.000 1.046 23 L CA 0.095 54.368 54.840 -0.945 0.000 0.805 23 L CB 0.613 41.671 42.059 -1.669 0.000 1.193 23 L HN 0.493 nan 8.230 nan 0.000 0.426 24 N N 3.462 121.739 118.700 -0.706 0.000 2.361 24 N HA 0.375 5.115 4.740 -0.001 0.000 0.302 24 N C -1.434 173.768 175.510 -0.513 0.000 1.074 24 N CA -0.339 52.325 53.050 -0.642 0.000 0.850 24 N CB 1.983 39.787 38.487 -1.138 0.000 1.228 24 N HN 0.591 nan 8.380 nan 0.000 0.491 25 c N 3.827 122.307 118.600 -0.200 0.000 2.321 25 c HA 0.420 4.990 4.570 -0.001 0.000 0.323 25 c C -1.026 173.161 174.090 0.161 0.000 1.191 25 c CA -0.697 55.617 56.329 -0.026 0.000 1.455 25 c CB -1.473 41.003 42.510 -0.057 0.000 2.083 25 c HN 0.643 nan 8.230 nan 0.000 0.442 26 Y N 5.393 125.784 120.300 0.151 0.000 2.331 26 Y HA 0.668 5.218 4.550 -0.001 0.000 0.338 26 Y C -0.515 175.455 175.900 0.118 0.000 0.976 26 Y CA -0.555 57.659 58.100 0.191 0.000 1.137 26 Y CB 1.361 40.024 38.460 0.338 0.000 1.172 26 Y HN 0.515 nan 8.280 nan 0.000 0.478 27 V N 6.241 126.043 119.914 -0.187 0.000 2.409 27 V HA 0.574 4.693 4.120 -0.001 0.000 0.291 27 V C -0.198 175.751 176.094 -0.243 0.000 1.020 27 V CA -0.472 61.715 62.300 -0.188 0.000 0.848 27 V CB 1.511 33.240 31.823 -0.158 0.000 0.990 27 V HN 0.875 nan 8.190 nan 0.000 0.430 28 T N 0.915 115.275 114.554 -0.323 0.000 2.887 28 T HA 0.621 4.970 4.350 -0.001 0.000 0.292 28 T C -0.226 174.246 174.700 -0.381 0.000 1.087 28 T CA -0.616 61.052 62.100 -0.721 0.000 1.009 28 T CB 1.856 69.985 68.868 -1.232 0.000 1.203 28 T HN 0.576 nan 8.240 nan 0.000 0.518 29 Q N -0.162 119.291 119.800 -0.579 0.000 2.487 29 Q HA -0.143 4.196 4.340 -0.001 0.000 0.279 29 Q C -0.837 175.184 176.000 0.035 0.000 1.228 29 Q CA 0.739 56.450 55.803 -0.153 0.000 0.873 29 Q CB -2.100 26.573 28.738 -0.109 0.000 1.260 29 Q HN 0.705 nan 8.270 nan 0.000 0.471 30 F N -2.324 117.625 119.950 -0.003 0.000 2.538 30 F HA 0.884 5.410 4.527 -0.002 0.000 0.325 30 F C -0.153 175.824 175.800 0.296 0.000 1.066 30 F CA -1.053 56.939 58.000 -0.013 0.000 0.946 30 F CB 1.591 40.370 39.000 -0.369 0.000 1.199 30 F HN 0.026 nan 8.300 nan 0.000 0.473 31 H N 1.719 121.029 119.070 0.399 0.000 3.086 31 H HA 0.358 4.913 4.556 -0.002 0.000 0.353 31 H C -3.226 172.389 175.328 0.478 0.000 1.134 31 H CA -1.686 54.622 56.048 0.433 0.000 1.248 31 H CB 3.183 33.127 29.762 0.304 0.000 1.878 31 H HN 0.508 nan 8.280 nan 0.000 0.527 32 P HA 0.152 nan 4.420 nan 0.000 0.275 32 P C -2.249 174.962 177.300 -0.148 0.000 1.266 32 P CA -1.152 61.615 63.100 -0.555 0.000 0.793 32 P CB 0.812 32.323 31.700 -0.315 0.000 1.074 33 P HA -0.112 nan 4.420 nan 0.000 0.221 33 P C 0.593 177.899 177.300 0.010 0.000 1.150 33 P CA 1.264 64.001 63.100 -0.605 0.000 0.800 33 P CB -0.370 30.650 31.700 -1.132 0.000 0.787 34 H N 0.891 119.896 119.070 -0.108 0.000 3.070 34 H HA 0.347 4.902 4.556 -0.002 0.000 0.313 34 H C -0.141 175.192 175.328 0.008 0.000 0.997 34 H CA 0.326 56.337 56.048 -0.060 0.000 1.438 34 H CB -0.623 29.078 29.762 -0.102 0.000 1.455 34 H HN 0.006 nan 8.280 nan 0.000 0.575 35 I N 3.497 123.901 120.570 -0.277 0.000 2.908 35 I HA 0.244 4.413 4.170 -0.001 0.000 0.300 35 I C -1.445 174.488 176.117 -0.305 0.000 1.385 35 I CA -0.660 60.452 61.300 -0.313 0.000 1.004 35 I CB 1.911 39.700 38.000 -0.352 0.000 1.309 35 I HN 0.703 nan 8.210 nan 0.000 0.449 36 E N 6.536 126.573 120.200 -0.271 0.000 2.224 36 E HA 0.621 4.970 4.350 -0.001 0.000 0.265 36 E C -1.802 174.706 176.600 -0.153 0.000 0.878 36 E CA -0.553 55.739 56.400 -0.181 0.000 0.759 36 E CB 1.672 31.272 29.700 -0.167 0.000 1.164 36 E HN 0.478 nan 8.360 nan 0.000 0.414 37 I N 3.657 124.156 120.570 -0.117 0.000 2.466 37 I HA 0.305 4.474 4.170 -0.001 0.000 0.289 37 I C -0.545 175.520 176.117 -0.086 0.000 1.026 37 I CA -0.599 60.636 61.300 -0.108 0.000 1.078 37 I CB 1.973 39.913 38.000 -0.100 0.000 1.249 37 I HN 0.451 nan 8.210 nan 0.000 0.429 38 Q N 6.107 125.855 119.800 -0.087 0.000 2.356 38 Q HA 0.646 4.985 4.340 -0.001 0.000 0.270 38 Q C -1.165 174.786 176.000 -0.081 0.000 1.058 38 Q CA -0.742 55.016 55.803 -0.076 0.000 0.802 38 Q CB 3.205 31.903 28.738 -0.067 0.000 1.303 38 Q HN 0.550 nan 8.270 nan 0.000 0.444 39 M N 3.201 122.756 119.600 -0.076 0.000 2.300 39 M HA 0.503 4.982 4.480 -0.001 0.000 0.348 39 M C -0.984 175.292 176.300 -0.041 0.000 1.151 39 M CA -0.443 54.814 55.300 -0.072 0.000 1.046 39 M CB 0.932 33.474 32.600 -0.096 0.000 1.647 39 M HN 0.338 nan 8.290 nan 0.000 0.451 40 L N 2.669 123.877 121.223 -0.026 0.000 2.365 40 L HA 0.601 4.940 4.340 -0.001 0.000 0.273 40 L C -0.455 176.406 176.870 -0.014 0.000 1.000 40 L CA -0.762 54.064 54.840 -0.023 0.000 0.819 40 L CB 2.045 44.075 42.059 -0.048 0.000 1.284 40 L HN 0.644 nan 8.230 nan 0.000 0.418 41 K N 3.323 123.682 120.400 -0.068 0.000 2.394 41 K HA 0.296 4.615 4.320 -0.001 0.000 0.260 41 K C -0.405 176.095 176.600 -0.166 0.000 0.967 41 K CA -0.467 55.669 56.287 -0.253 0.000 0.855 41 K CB 0.693 33.062 32.500 -0.218 0.000 1.101 41 K HN 0.667 nan 8.250 nan 0.000 0.433 42 N N 3.244 121.849 118.700 -0.160 0.000 2.727 42 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 42 N C 0.526 176.026 175.510 -0.017 0.000 1.048 42 N CA 1.470 54.483 53.050 -0.063 0.000 0.714 42 N CB -1.312 37.132 38.487 -0.071 0.000 0.959 42 N HN 1.111 nan 8.380 nan 0.000 0.544 43 G N -1.067 107.736 108.800 0.005 0.000 2.179 43 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.260 43 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.260 43 G C 0.015 174.910 174.900 -0.007 0.000 0.977 43 G CA 0.962 46.071 45.100 0.015 0.000 0.641 43 G HN 0.688 nan 8.290 nan 0.000 0.533 44 K N 0.724 121.112 120.400 -0.020 0.000 2.182 44 K HA 0.520 4.839 4.320 -0.001 0.000 0.262 44 K C 0.509 177.096 176.600 -0.021 0.000 0.957 44 K CA -0.891 55.385 56.287 -0.018 0.000 0.842 44 K CB 0.798 33.289 32.500 -0.016 0.000 1.099 44 K HN 0.121 nan 8.250 nan 0.000 0.438 45 K N 4.700 125.088 120.400 -0.020 0.000 2.484 45 K HA 0.028 4.347 4.320 -0.001 0.000 0.280 45 K C -0.533 176.059 176.600 -0.015 0.000 1.013 45 K CA 0.004 56.278 56.287 -0.022 0.000 1.029 45 K CB 0.311 32.796 32.500 -0.025 0.000 0.902 45 K HN 0.527 nan 8.250 nan 0.000 0.481 46 I N 8.168 128.730 120.570 -0.014 0.000 2.371 46 I HA 0.090 4.259 4.170 -0.001 0.000 0.290 46 I C -1.113 174.992 176.117 -0.019 0.000 1.028 46 I CA -1.854 59.444 61.300 -0.004 0.000 1.345 46 I CB 1.368 39.373 38.000 0.008 0.000 1.407 46 I HN 0.685 nan 8.210 nan 0.000 0.501 47 P HA -0.102 nan 4.420 nan 0.000 0.220 47 P C -0.055 177.228 177.300 -0.030 0.000 1.152 47 P CA 0.946 64.035 63.100 -0.019 0.000 0.812 47 P CB 0.033 31.728 31.700 -0.009 0.000 0.792 48 K N 0.748 121.130 120.400 -0.031 0.000 2.231 48 K HA 0.461 4.780 4.320 -0.001 0.000 0.255 48 K C -1.100 175.447 176.600 -0.088 0.000 1.108 48 K CA -0.563 55.695 56.287 -0.048 0.000 0.997 48 K CB 0.510 32.992 32.500 -0.031 0.000 1.549 48 K HN -0.221 nan 8.250 nan 0.000 0.419 49 V N 2.737 122.585 119.914 -0.110 0.000 2.531 49 V HA 0.274 4.393 4.120 -0.001 0.000 0.301 49 V C -0.579 175.391 176.094 -0.206 0.000 1.034 49 V CA -0.820 61.378 62.300 -0.171 0.000 0.865 49 V CB 1.602 33.347 31.823 -0.131 0.000 0.995 49 V HN 0.724 nan 8.190 nan 0.000 0.424 50 E N 4.385 124.360 120.200 -0.374 0.000 2.212 50 E HA 0.655 5.004 4.350 -0.001 0.000 0.270 50 E C -0.997 175.454 176.600 -0.249 0.000 0.956 50 E CA -0.932 55.271 56.400 -0.327 0.000 0.825 50 E CB 1.834 31.297 29.700 -0.396 0.000 1.167 50 E HN 0.436 nan 8.360 nan 0.000 0.400 51 M N 1.634 121.197 119.600 -0.062 0.000 2.404 51 M HA 0.469 4.948 4.480 -0.001 0.000 0.338 51 M C -0.254 176.118 176.300 0.120 0.000 1.150 51 M CA -0.613 54.714 55.300 0.045 0.000 1.016 51 M CB 0.924 33.553 32.600 0.049 0.000 1.672 51 M HN 0.680 nan 8.290 nan 0.000 0.448 52 S N -0.233 115.573 115.700 0.178 0.000 2.661 52 S HA 0.491 4.960 4.470 -0.001 0.000 0.268 52 S C -0.927 173.787 174.600 0.189 0.000 1.162 52 S CA -0.857 57.446 58.200 0.171 0.000 0.817 52 S CB 1.608 64.918 63.200 0.182 0.000 1.141 52 S HN 0.795 nan 8.310 nan 0.000 0.477 53 D N 0.177 120.666 120.400 0.148 0.000 2.723 53 D HA -0.133 4.507 4.640 -0.001 0.000 0.236 53 D C -0.635 175.798 176.300 0.223 0.000 1.138 53 D CA 0.929 55.027 54.000 0.163 0.000 0.676 53 D CB -1.309 39.599 40.800 0.179 0.000 1.069 53 D HN 0.634 nan 8.370 nan 0.000 0.430 54 M N 0.688 120.399 119.600 0.185 0.000 2.188 54 M HA 0.148 4.627 4.480 -0.001 0.000 0.354 54 M C 0.817 177.182 176.300 0.109 0.000 1.342 54 M CA 0.603 56.032 55.300 0.214 0.000 1.117 54 M CB 1.295 34.029 32.600 0.224 0.000 1.670 54 M HN 0.192 nan 8.290 nan 0.000 0.466 55 S N 1.881 117.647 115.700 0.110 0.000 2.688 55 S HA 0.839 5.308 4.470 -0.001 0.000 0.275 55 S C -1.276 173.276 174.600 -0.080 0.000 1.175 55 S CA -1.156 56.949 58.200 -0.159 0.000 0.818 55 S CB 1.262 64.347 63.200 -0.192 0.000 1.157 55 S HN 0.375 nan 8.310 nan 0.000 0.482 56 F N 1.398 121.198 119.950 -0.251 0.000 2.508 56 F HA 0.620 5.148 4.527 0.002 0.000 0.325 56 F C 1.802 177.321 175.800 -0.468 0.000 1.090 56 F CA -1.244 56.537 58.000 -0.365 0.000 0.945 56 F CB 1.367 40.157 39.000 -0.349 0.000 1.156 56 F HN 0.797 nan 8.300 nan 0.000 0.463 57 S N 0.451 115.997 115.700 -0.256 0.000 2.383 57 S HA -0.138 4.331 4.470 -0.001 0.000 0.227 57 S C 0.819 175.243 174.600 -0.294 0.000 1.026 57 S CA 0.840 58.861 58.200 -0.299 0.000 0.981 57 S CB -0.640 62.506 63.200 -0.090 0.000 0.818 57 S HN 0.692 nan 8.310 nan 0.000 0.472 58 K N 0.923 121.091 120.400 -0.387 0.000 3.077 58 K HA -0.161 4.158 4.320 -0.001 0.000 0.264 58 K C -1.255 175.086 176.600 -0.433 0.000 1.008 58 K CA 0.819 56.669 56.287 -0.729 0.000 0.740 58 K CB -1.763 30.153 32.500 -0.973 0.000 1.273 58 K HN 0.561 nan 8.250 nan 0.000 0.477 59 D N -0.581 119.704 120.400 -0.192 0.000 2.395 59 D HA 0.019 4.658 4.640 -0.001 0.000 0.250 59 D C 0.070 176.411 176.300 0.069 0.000 1.203 59 D CA 0.541 54.503 54.000 -0.065 0.000 0.872 59 D CB -0.192 40.636 40.800 0.046 0.000 0.941 59 D HN 0.539 nan 8.370 nan 0.000 0.504 60 W N -0.635 120.589 121.300 -0.126 0.000 1.619 60 W HA -0.300 4.359 4.660 -0.001 0.000 0.250 60 W C 0.545 176.819 176.519 -0.408 0.000 1.014 60 W CA 0.353 57.517 57.345 -0.302 0.000 0.427 60 W CB -2.399 26.848 29.460 -0.355 0.000 2.027 60 W HN 0.116 nan 8.180 nan 0.000 1.216 61 S N 0.605 116.302 115.700 -0.005 0.000 2.572 61 S HA 0.508 4.977 4.470 -0.001 0.000 0.279 61 S C -0.170 174.396 174.600 -0.056 0.000 1.341 61 S CA -0.438 57.769 58.200 0.013 0.000 1.043 61 S CB 0.669 63.946 63.200 0.127 0.000 0.887 61 S HN 0.085 nan 8.310 nan 0.000 0.516 62 F N 1.326 121.172 119.950 -0.173 0.000 2.375 62 F HA 0.477 5.003 4.527 -0.002 0.000 0.333 62 F C 0.207 175.817 175.800 -0.317 0.000 1.104 62 F CA -0.428 57.374 58.000 -0.331 0.000 1.149 62 F CB 0.683 39.188 39.000 -0.825 0.000 1.190 62 F HN 0.562 nan 8.300 nan 0.000 0.533 63 Y N 2.922 123.179 120.300 -0.071 0.000 2.462 63 Y HA 0.710 5.260 4.550 -0.001 0.000 0.346 63 Y C -0.434 175.558 175.900 0.153 0.000 0.976 63 Y CA -1.142 56.946 58.100 -0.021 0.000 1.044 63 Y CB 2.423 40.872 38.460 -0.018 0.000 1.230 63 Y HN 0.436 nan 8.280 nan 0.000 0.455 64 I N 3.087 123.815 120.570 0.263 0.000 2.842 64 I HA 0.394 4.564 4.170 -0.001 0.000 0.297 64 I C -2.224 174.088 176.117 0.324 0.000 1.380 64 I CA -0.924 60.570 61.300 0.324 0.000 1.018 64 I CB 2.136 40.343 38.000 0.344 0.000 1.311 64 I HN 0.554 nan 8.210 nan 0.000 0.439 65 L N 6.746 128.190 121.223 0.369 0.000 2.333 65 L HA 0.898 5.237 4.340 -0.001 0.000 0.280 65 L C -0.773 176.232 176.870 0.225 0.000 1.004 65 L CA -0.040 55.023 54.840 0.372 0.000 0.820 65 L CB 1.534 43.805 42.059 0.354 0.000 1.247 65 L HN 0.635 nan 8.230 nan 0.000 0.416 66 A N 4.488 127.393 122.820 0.142 0.000 2.324 66 A HA 0.822 5.141 4.320 -0.001 0.000 0.330 66 A C -1.104 176.495 177.584 0.026 0.000 1.165 66 A CA -0.371 51.686 52.037 0.034 0.000 0.813 66 A CB 0.545 19.526 19.000 -0.032 0.000 1.197 66 A HN 0.944 nan 8.150 nan 0.000 0.484 67 H N -0.476 118.534 119.070 -0.099 0.000 3.037 67 H HA 0.810 5.366 4.556 -0.002 0.000 0.355 67 H C -1.689 173.554 175.328 -0.141 0.000 1.263 67 H CA -0.284 55.668 56.048 -0.160 0.000 1.129 67 H CB 1.611 31.282 29.762 -0.151 0.000 1.861 67 H HN 0.666 nan 8.280 nan 0.000 0.546 68 T N 0.738 115.233 114.554 -0.099 0.000 2.932 68 T HA 0.238 4.587 4.350 -0.001 0.000 0.318 68 T C -1.261 173.415 174.700 -0.039 0.000 1.265 68 T CA -0.674 61.364 62.100 -0.103 0.000 1.036 68 T CB 1.688 70.472 68.868 -0.141 0.000 1.209 68 T HN 0.689 nan 8.240 nan 0.000 0.484 69 E N 2.856 123.074 120.200 0.030 0.000 2.354 69 E HA 0.574 4.923 4.350 -0.001 0.000 0.269 69 E C -0.499 176.207 176.600 0.177 0.000 1.036 69 E CA -0.358 56.096 56.400 0.091 0.000 0.876 69 E CB 0.771 30.507 29.700 0.059 0.000 1.009 69 E HN 0.541 nan 8.360 nan 0.000 0.416 70 F N -1.669 118.199 119.950 -0.136 0.000 2.693 70 F HA 0.482 5.008 4.527 -0.002 0.000 0.309 70 F C -1.270 174.473 175.800 -0.096 0.000 1.129 70 F CA -1.028 56.891 58.000 -0.134 0.000 0.948 70 F CB 1.669 40.481 39.000 -0.313 0.000 1.315 70 F HN 0.087 nan 8.300 nan 0.000 0.447 71 T N 3.297 117.661 114.554 -0.317 0.000 2.791 71 T HA 0.435 4.784 4.350 -0.001 0.000 0.288 71 T C -2.772 171.710 174.700 -0.363 0.000 0.999 71 T CA -1.314 60.541 62.100 -0.409 0.000 0.952 71 T CB 1.339 70.122 68.868 -0.141 0.000 0.938 71 T HN 0.327 nan 8.240 nan 0.000 0.444 72 P HA 0.247 nan 4.420 nan 0.000 0.268 72 P C -0.085 177.268 177.300 0.088 0.000 1.205 72 P CA -0.154 62.907 63.100 -0.064 0.000 0.771 72 P CB 0.469 32.187 31.700 0.030 0.000 0.858 73 T N -2.100 112.585 114.554 0.218 0.000 2.865 73 T HA 0.351 4.700 4.350 -0.001 0.000 0.294 73 T C 0.810 175.604 174.700 0.155 0.000 1.119 73 T CA -0.551 61.639 62.100 0.150 0.000 1.007 73 T CB 1.586 70.537 68.868 0.138 0.000 1.225 73 T HN 0.167 nan 8.240 nan 0.000 0.515 74 E N 0.144 120.401 120.200 0.097 0.000 2.274 74 E HA -0.013 4.336 4.350 -0.001 0.000 0.194 74 E C 1.757 178.402 176.600 0.075 0.000 0.996 74 E CA 1.742 58.186 56.400 0.073 0.000 0.840 74 E CB -0.218 29.508 29.700 0.043 0.000 0.772 74 E HN 0.841 nan 8.360 nan 0.000 0.491 75 T N -3.010 111.595 114.554 0.085 0.000 2.985 75 T HA 0.166 4.516 4.350 -0.001 0.000 0.254 75 T C 0.199 174.937 174.700 0.064 0.000 1.021 75 T CA -0.506 61.630 62.100 0.060 0.000 0.957 75 T CB 0.204 69.097 68.868 0.041 0.000 1.047 75 T HN -0.163 nan 8.240 nan 0.000 0.511 76 D N 2.442 122.909 120.400 0.113 0.000 2.210 76 D HA 0.411 5.051 4.640 -0.001 0.000 0.249 76 D C -0.559 175.780 176.300 0.065 0.000 1.062 76 D CA 0.123 54.152 54.000 0.048 0.000 0.891 76 D CB 1.790 42.635 40.800 0.075 0.000 1.186 76 D HN 0.099 nan 8.370 nan 0.000 0.432 77 T N 2.161 116.668 114.554 -0.079 0.000 2.779 77 T HA 0.376 4.725 4.350 -0.001 0.000 0.280 77 T C -0.627 174.023 174.700 -0.083 0.000 0.987 77 T CA -0.421 61.707 62.100 0.048 0.000 0.966 77 T CB 0.387 69.295 68.868 0.067 0.000 0.933 77 T HN 0.119 nan 8.240 nan 0.000 0.442 78 Y N 1.241 121.740 120.300 0.333 0.000 2.468 78 Y HA 0.720 5.269 4.550 -0.001 0.000 0.342 78 Y C 0.305 176.326 175.900 0.202 0.000 1.021 78 Y CA -0.797 57.425 58.100 0.203 0.000 1.079 78 Y CB 1.864 40.367 38.460 0.073 0.000 1.226 78 Y HN 0.824 nan 8.280 nan 0.000 0.460 79 A N 0.861 123.767 122.820 0.143 0.000 2.593 79 A HA 0.729 5.048 4.320 -0.001 0.000 0.290 79 A C -1.837 175.684 177.584 -0.104 0.000 1.126 79 A CA -0.735 51.246 52.037 -0.093 0.000 0.695 79 A CB 1.280 19.959 19.000 -0.536 0.000 1.290 79 A HN 0.816 nan 8.150 nan 0.000 0.414 80 c N 0.679 119.193 118.600 -0.144 0.000 2.396 80 c HA 0.838 5.407 4.570 -0.001 0.000 0.321 80 c C -0.201 173.806 174.090 -0.139 0.000 1.233 80 c CA -0.468 55.790 56.329 -0.118 0.000 1.440 80 c CB 0.532 42.992 42.510 -0.084 0.000 2.110 80 c HN 0.928 nan 8.230 nan 0.000 0.473 81 R N 4.664 125.089 120.500 -0.125 0.000 2.437 81 R HA 0.800 5.139 4.340 -0.001 0.000 0.310 81 R C -1.825 174.407 176.300 -0.113 0.000 0.955 81 R CA -0.338 55.690 56.100 -0.121 0.000 0.851 81 R CB 1.458 31.691 30.300 -0.111 0.000 1.161 81 R HN 0.625 nan 8.270 nan 0.000 0.446 82 V N 5.240 125.085 119.914 -0.115 0.000 2.531 82 V HA 0.335 4.454 4.120 -0.001 0.000 0.301 82 V C -0.761 175.262 176.094 -0.119 0.000 1.034 82 V CA -0.797 61.420 62.300 -0.137 0.000 0.865 82 V CB 1.720 33.443 31.823 -0.168 0.000 0.995 82 V HN 0.778 nan 8.190 nan 0.000 0.424 83 K N 4.951 125.274 120.400 -0.128 0.000 2.274 83 K HA 0.666 4.986 4.320 -0.001 0.000 0.262 83 K C -1.098 175.439 176.600 -0.105 0.000 0.961 83 K CA -0.587 55.636 56.287 -0.106 0.000 0.833 83 K CB 1.836 34.270 32.500 -0.111 0.000 1.102 83 K HN 0.875 nan 8.250 nan 0.000 0.436 84 H N 2.325 121.284 119.070 -0.185 0.000 2.996 84 H HA 0.265 4.820 4.556 -0.001 0.000 0.368 84 H C 0.060 175.326 175.328 -0.103 0.000 1.185 84 H CA 0.107 56.043 56.048 -0.188 0.000 1.160 84 H CB 2.533 32.168 29.762 -0.211 0.000 1.820 84 H HN 0.755 nan 8.280 nan 0.000 0.547 85 A N 2.543 124.988 122.820 -0.625 0.000 1.986 85 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 85 A C 2.156 179.649 177.584 -0.150 0.000 1.171 85 A CA 2.319 54.152 52.037 -0.340 0.000 0.640 85 A CB -0.765 18.029 19.000 -0.345 0.000 0.811 85 A HN 0.706 nan 8.150 nan 0.000 0.451 86 S N -1.477 114.202 115.700 -0.035 0.000 2.555 86 S HA 0.195 4.664 4.470 -0.001 0.000 0.230 86 S C 0.643 175.301 174.600 0.096 0.000 0.978 86 S CA 0.388 58.675 58.200 0.145 0.000 0.934 86 S CB -0.375 63.038 63.200 0.354 0.000 0.766 86 S HN 0.476 nan 8.310 nan 0.000 0.533 87 M N 0.601 120.239 119.600 0.063 0.000 2.321 87 M HA 0.575 5.054 4.480 -0.001 0.000 0.315 87 M C 1.079 177.380 176.300 0.002 0.000 1.052 87 M CA -0.367 54.952 55.300 0.031 0.000 0.936 87 M CB 2.069 34.685 32.600 0.028 0.000 1.639 87 M HN 0.109 nan 8.290 nan 0.000 0.433 88 A N 2.727 125.548 122.820 0.002 0.000 1.908 88 A HA -0.058 4.261 4.320 -0.001 0.000 0.218 88 A C 0.569 178.145 177.584 -0.013 0.000 1.181 88 A CA 1.507 53.540 52.037 -0.006 0.000 0.627 88 A CB -0.059 18.940 19.000 -0.001 0.000 0.818 88 A HN 0.842 nan 8.150 nan 0.000 0.445 89 E N -1.289 118.904 120.200 -0.012 0.000 2.393 89 E HA 0.438 4.787 4.350 -0.001 0.000 0.273 89 E C -2.905 173.680 176.600 -0.025 0.000 0.918 89 E CA -2.589 53.800 56.400 -0.019 0.000 0.773 89 E CB 1.152 30.845 29.700 -0.013 0.000 1.275 89 E HN -0.007 nan 8.360 nan 0.000 0.451 90 P HA 0.004 nan 4.420 nan 0.000 0.267 90 P C -1.022 176.251 177.300 -0.045 0.000 1.200 90 P CA 0.096 63.167 63.100 -0.049 0.000 0.772 90 P CB 0.460 32.127 31.700 -0.056 0.000 0.855 91 K N 1.545 121.912 120.400 -0.056 0.000 2.265 91 K HA 0.385 4.704 4.320 -0.001 0.000 0.267 91 K C -0.869 175.684 176.600 -0.079 0.000 0.994 91 K CA -0.337 55.919 56.287 -0.051 0.000 0.860 91 K CB 0.613 33.086 32.500 -0.045 0.000 1.099 91 K HN 0.323 nan 8.250 nan 0.000 0.448 92 T N 3.312 117.813 114.554 -0.088 0.000 2.749 92 T HA 0.310 4.659 4.350 -0.001 0.000 0.287 92 T C -0.852 173.727 174.700 -0.202 0.000 0.970 92 T CA -0.560 61.435 62.100 -0.175 0.000 0.980 92 T CB 1.085 69.826 68.868 -0.213 0.000 0.924 92 T HN 0.262 nan 8.240 nan 0.000 0.456 93 V N 4.603 124.387 119.914 -0.217 0.000 2.448 93 V HA 0.406 4.525 4.120 -0.001 0.000 0.295 93 V C -0.863 175.140 176.094 -0.152 0.000 1.025 93 V CA -1.058 61.178 62.300 -0.107 0.000 0.859 93 V CB 0.908 32.723 31.823 -0.013 0.000 0.988 93 V HN 0.776 nan 8.190 nan 0.000 0.431 94 Y N 2.121 122.481 120.300 0.100 0.000 2.307 94 Y HA 0.311 4.860 4.550 -0.001 0.000 0.324 94 Y C 0.121 176.159 175.900 0.230 0.000 1.238 94 Y CA -0.141 58.049 58.100 0.149 0.000 1.280 94 Y CB 0.792 39.318 38.460 0.110 0.000 1.248 94 Y HN 0.745 nan 8.280 nan 0.000 0.508 95 W N 4.589 126.031 121.300 0.238 0.000 2.303 95 W HA 0.155 4.815 4.660 -0.000 0.000 0.318 95 W C -0.684 175.943 176.519 0.179 0.000 1.362 95 W CA -0.790 56.660 57.345 0.174 0.000 1.234 95 W CB 0.271 29.825 29.460 0.157 0.000 1.248 95 W HN 0.393 nan 8.180 nan 0.000 0.546 96 D N 5.808 126.185 120.400 -0.038 0.000 2.441 96 D HA 0.211 4.850 4.640 -0.001 0.000 0.231 96 D C 0.693 176.721 176.300 -0.453 0.000 1.073 96 D CA -0.460 53.411 54.000 -0.215 0.000 0.850 96 D CB 0.876 41.661 40.800 -0.025 0.000 1.062 96 D HN 0.606 nan 8.370 nan 0.000 0.524 97 R N 1.936 122.001 120.500 -0.724 0.000 2.317 97 R HA 0.159 4.498 4.340 -0.001 0.000 0.208 97 R C 0.236 176.396 176.300 -0.234 0.000 0.914 97 R CA -0.086 55.625 56.100 -0.648 0.000 1.060 97 R CB 0.369 30.070 30.300 -0.998 0.000 1.015 97 R HN 0.075 nan 8.270 nan 0.000 0.498 98 D N 1.053 121.351 120.400 -0.171 0.000 3.008 98 D HA 0.163 4.802 4.640 -0.001 0.000 0.312 98 D C -0.055 176.221 176.300 -0.041 0.000 1.361 98 D CA -0.219 53.730 54.000 -0.084 0.000 0.858 98 D CB 0.238 40.989 40.800 -0.083 0.000 1.098 98 D HN 0.065 nan 8.370 nan 0.000 0.482 99 M N 0.000 119.590 119.600 -0.017 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.304 55.300 0.007 0.000 0.988 99 M CB 0.000 32.617 32.600 0.028 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411