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 2f54_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYCTE FTPTEKDEYA cRVNHVTLSQ PCIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.316 176.300 0.026 0.000 1.140 0 M CA 0.000 55.317 55.300 0.028 0.000 0.988 0 M CB 0.000 32.610 32.600 0.016 0.000 1.302 1 I N 2.116 122.697 120.570 0.018 0.000 2.874 1 I HA -0.208 3.962 4.170 -0.000 0.000 0.271 1 I C -0.430 175.730 176.117 0.071 0.000 1.263 1 I CA 1.374 62.679 61.300 0.009 0.000 1.443 1 I CB -0.075 37.934 38.000 0.016 0.000 1.100 1 I HN 0.394 nan 8.210 nan 0.000 0.480 2 Q N 1.108 120.973 119.800 0.108 0.000 2.337 2 Q HA 0.568 4.908 4.340 -0.000 0.000 0.266 2 Q C -1.033 175.083 176.000 0.193 0.000 1.023 2 Q CA -0.805 55.118 55.803 0.201 0.000 0.829 2 Q CB 1.983 30.832 28.738 0.186 0.000 1.306 2 Q HN 0.161 nan 8.270 nan 0.000 0.449 3 R N 0.637 121.297 120.500 0.266 0.000 2.494 3 R HA 0.432 4.772 4.340 -0.000 0.000 0.305 3 R C -0.608 175.821 176.300 0.216 0.000 0.959 3 R CA -0.329 55.894 56.100 0.204 0.000 0.864 3 R CB 2.002 32.407 30.300 0.175 0.000 1.159 3 R HN 0.442 nan 8.270 nan 0.000 0.446 4 T N 3.997 118.630 114.554 0.132 0.000 2.909 4 T HA 0.451 4.801 4.350 -0.000 0.000 0.289 4 T C -2.267 172.443 174.700 0.016 0.000 1.005 4 T CA -1.910 60.215 62.100 0.042 0.000 1.084 4 T CB 0.783 69.688 68.868 0.061 0.000 0.975 4 T HN 0.271 nan 8.240 nan 0.000 0.509 5 P HA 0.303 nan 4.420 nan 0.000 0.274 5 P C -0.832 176.487 177.300 0.031 0.000 1.231 5 P CA -0.418 62.687 63.100 0.008 0.000 0.790 5 P CB 0.476 32.007 31.700 -0.281 0.000 0.951 6 K N 1.746 122.198 120.400 0.086 0.000 2.143 6 K HA 0.557 4.877 4.320 -0.000 0.000 0.272 6 K C -0.292 176.347 176.600 0.065 0.000 1.001 6 K CA -0.497 55.833 56.287 0.071 0.000 0.915 6 K CB 0.789 33.342 32.500 0.087 0.000 1.047 6 K HN 0.413 nan 8.250 nan 0.000 0.458 7 I N 3.267 123.882 120.570 0.074 0.000 2.468 7 I HA 0.129 4.299 4.170 -0.000 0.000 0.285 7 I C -0.641 175.567 176.117 0.151 0.000 1.039 7 I CA -0.758 60.598 61.300 0.094 0.000 1.074 7 I CB 1.688 39.718 38.000 0.050 0.000 1.228 7 I HN 0.509 nan 8.210 nan 0.000 0.436 8 Q N 6.005 125.950 119.800 0.242 0.000 2.340 8 Q HA 0.731 5.071 4.340 -0.000 0.000 0.268 8 Q C -1.337 174.938 176.000 0.458 0.000 1.031 8 Q CA -0.902 55.077 55.803 0.293 0.000 0.804 8 Q CB 3.371 32.234 28.738 0.208 0.000 1.286 8 Q HN 0.453 nan 8.270 nan 0.000 0.448 9 V N 4.575 124.750 119.914 0.435 0.000 2.487 9 V HA 0.778 4.898 4.120 -0.000 0.000 0.298 9 V C -1.807 174.639 176.094 0.587 0.000 1.028 9 V CA -0.255 62.283 62.300 0.397 0.000 0.860 9 V CB 0.967 32.929 31.823 0.232 0.000 0.991 9 V HN 0.841 nan 8.190 nan 0.000 0.427 10 Y N 2.428 122.829 120.300 0.169 0.000 2.788 10 Y HA 0.839 5.389 4.550 0.000 0.000 0.335 10 Y C -0.497 175.416 175.900 0.020 0.000 1.287 10 Y CA -0.746 57.497 58.100 0.238 0.000 1.068 10 Y CB 0.721 39.300 38.460 0.197 0.000 1.340 10 Y HN 0.711 nan 8.280 nan 0.000 0.449 11 S N 0.288 116.102 115.700 0.191 0.000 2.638 11 S HA 0.472 4.942 4.470 -0.000 0.000 0.298 11 S C 0.656 175.325 174.600 0.116 0.000 1.111 11 S CA -0.581 57.659 58.200 0.067 0.000 1.027 11 S CB 2.290 65.651 63.200 0.270 0.000 1.064 11 S HN 1.008 nan 8.310 nan 0.000 0.525 12 R N 0.516 121.049 120.500 0.054 0.000 2.096 12 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 12 R C 0.141 176.292 176.300 -0.248 0.000 1.127 12 R CA 1.213 57.250 56.100 -0.105 0.000 0.968 12 R CB -0.126 30.087 30.300 -0.145 0.000 0.861 12 R HN 0.787 nan 8.270 nan 0.000 0.440 13 H N -0.883 118.283 119.070 0.160 0.000 2.771 13 H HA 0.343 4.899 4.556 -0.000 0.000 0.367 13 H C -2.411 173.008 175.328 0.152 0.000 1.172 13 H CA -2.601 53.526 56.048 0.131 0.000 1.186 13 H CB 1.403 31.227 29.762 0.104 0.000 1.790 13 H HN -0.015 nan 8.280 nan 0.000 0.556 14 P HA 0.012 nan 4.420 nan 0.000 0.264 14 P C -0.650 176.772 177.300 0.203 0.000 1.183 14 P CA 0.033 63.254 63.100 0.203 0.000 0.763 14 P CB 0.299 32.087 31.700 0.146 0.000 0.807 15 A N 3.741 126.708 122.820 0.245 0.000 2.451 15 A HA 0.177 4.497 4.320 -0.000 0.000 0.266 15 A C 0.132 177.806 177.584 0.149 0.000 1.119 15 A CA 0.031 52.218 52.037 0.250 0.000 0.786 15 A CB -0.266 19.020 19.000 0.477 0.000 1.061 15 A HN 0.529 nan 8.150 nan 0.000 0.503 16 E N 2.948 123.197 120.200 0.080 0.000 2.220 16 E HA 0.141 4.491 4.350 -0.000 0.000 0.256 16 E C -0.981 175.627 176.600 0.014 0.000 0.881 16 E CA -1.030 55.397 56.400 0.044 0.000 0.766 16 E CB 1.108 30.822 29.700 0.022 0.000 1.187 16 E HN 0.700 nan 8.360 nan 0.000 0.419 17 N N 1.301 120.022 118.700 0.035 0.000 2.217 17 N HA -0.073 4.667 4.740 -0.000 0.000 0.268 17 N C 1.110 176.613 175.510 -0.012 0.000 1.290 17 N CA 1.603 54.667 53.050 0.024 0.000 0.831 17 N CB 0.654 39.166 38.487 0.041 0.000 1.057 17 N HN 0.949 nan 8.380 nan 0.000 0.481 18 G N 1.263 110.041 108.800 -0.037 0.000 2.179 18 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 18 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 18 G C -0.227 174.626 174.900 -0.077 0.000 0.977 18 G CA 0.226 45.297 45.100 -0.049 0.000 0.641 18 G HN 0.581 nan 8.290 nan 0.000 0.533 19 K N 0.769 121.105 120.400 -0.106 0.000 2.274 19 K HA 0.570 4.890 4.320 -0.000 0.000 0.262 19 K C 0.269 176.762 176.600 -0.179 0.000 0.961 19 K CA -0.308 55.912 56.287 -0.111 0.000 0.833 19 K CB 1.999 34.454 32.500 -0.075 0.000 1.102 19 K HN 0.160 nan 8.250 nan 0.000 0.436 20 S N 2.346 117.950 115.700 -0.160 0.000 2.558 20 S HA -0.014 4.456 4.470 -0.000 0.000 0.293 20 S C -0.202 174.293 174.600 -0.174 0.000 1.292 20 S CA 0.313 58.393 58.200 -0.199 0.000 1.063 20 S CB -0.017 63.097 63.200 -0.143 0.000 0.831 20 S HN 0.798 nan 8.310 nan 0.000 0.499 21 N N 1.720 120.282 118.700 -0.230 0.000 3.449 21 N HA 0.532 5.272 4.740 -0.000 0.000 0.312 21 N C -2.046 173.487 175.510 0.038 0.000 1.582 21 N CA -0.787 52.264 53.050 0.001 0.000 0.850 21 N CB 0.675 39.110 38.487 -0.087 0.000 1.822 21 N HN 0.494 nan 8.380 nan 0.000 0.577 22 F N 1.417 121.526 119.950 0.265 0.000 2.539 22 F HA 0.442 4.969 4.527 0.000 0.000 0.318 22 F C -0.689 175.031 175.800 -0.134 0.000 1.135 22 F CA -0.606 57.461 58.000 0.111 0.000 0.915 22 F CB 1.595 40.601 39.000 0.010 0.000 1.176 22 F HN 0.235 nan 8.300 nan 0.000 0.440 23 L N 5.079 126.015 121.223 -0.479 0.000 2.278 23 L HA 0.411 4.751 4.340 -0.000 0.000 0.287 23 L C -0.539 176.031 176.870 -0.500 0.000 1.072 23 L CA -0.037 54.219 54.840 -0.973 0.000 0.819 23 L CB -0.005 41.099 42.059 -1.592 0.000 1.176 23 L HN 0.556 nan 8.230 nan 0.000 0.435 24 N N 3.563 121.938 118.700 -0.542 0.000 2.489 24 N HA 0.576 5.316 4.740 -0.000 0.000 0.284 24 N C -1.418 173.875 175.510 -0.363 0.000 1.158 24 N CA -0.662 52.093 53.050 -0.491 0.000 0.965 24 N CB 1.470 39.379 38.487 -0.963 0.000 1.195 24 N HN 0.616 nan 8.380 nan 0.000 0.506 25 c N 2.771 121.327 118.600 -0.073 0.000 2.679 25 c HA 0.340 4.910 4.570 -0.000 0.000 0.354 25 c C -1.538 172.740 174.090 0.314 0.000 1.067 25 c CA -0.654 55.742 56.329 0.111 0.000 1.317 25 c CB -0.992 41.554 42.510 0.059 0.000 1.843 25 c HN 0.786 nan 8.230 nan 0.000 0.459 26 Y N 6.865 127.331 120.300 0.277 0.000 2.417 26 Y HA 0.567 5.117 4.550 -0.000 0.000 0.336 26 Y C 0.090 176.154 175.900 0.274 0.000 0.961 26 Y CA -0.514 57.777 58.100 0.318 0.000 1.215 26 Y CB 1.114 39.810 38.460 0.393 0.000 1.120 26 Y HN 0.695 nan 8.280 nan 0.000 0.499 27 V N 2.645 122.545 119.914 -0.024 0.000 2.481 27 V HA 0.857 4.977 4.120 -0.000 0.000 0.286 27 V C -0.178 175.914 176.094 -0.002 0.000 1.042 27 V CA -0.336 61.963 62.300 -0.001 0.000 0.928 27 V CB 1.116 32.939 31.823 0.000 0.000 0.986 27 V HN 0.752 nan 8.190 nan 0.000 0.462 28 S N 1.778 117.555 115.700 0.129 0.000 2.705 28 S HA 0.807 5.277 4.470 -0.000 0.000 0.280 28 S C 0.717 175.455 174.600 0.230 0.000 1.174 28 S CA 0.010 58.283 58.200 0.121 0.000 0.823 28 S CB 1.383 64.550 63.200 -0.054 0.000 1.162 28 S HN 2.254 nan 8.310 nan 0.000 0.487 29 G N 0.993 109.847 108.800 0.089 0.000 2.361 29 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.294 29 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.294 29 G C -0.204 174.781 174.900 0.141 0.000 1.004 29 G CA 1.352 46.500 45.100 0.080 0.000 0.870 29 G HN 0.900 nan 8.290 nan 0.000 0.510 30 F N -2.147 117.864 119.950 0.100 0.000 2.575 30 F HA 0.921 5.448 4.527 0.000 0.000 0.330 30 F C -0.180 175.817 175.800 0.329 0.000 1.056 30 F CA -1.850 56.199 58.000 0.082 0.000 0.964 30 F CB 1.603 40.494 39.000 -0.181 0.000 1.258 30 F HN 0.257 nan 8.300 nan 0.000 0.484 31 H N 0.319 119.689 119.070 0.500 0.000 3.139 31 H HA 0.334 4.890 4.556 -0.000 0.000 0.325 31 H C -3.084 172.545 175.328 0.501 0.000 1.146 31 H CA -1.350 55.005 56.048 0.512 0.000 1.351 31 H CB 2.460 32.368 29.762 0.243 0.000 2.005 31 H HN 0.521 nan 8.280 nan 0.000 0.517 32 P HA -0.008 nan 4.420 nan 0.000 0.275 32 P C 0.556 177.960 177.300 0.173 0.000 1.270 32 P CA -0.050 63.040 63.100 -0.018 0.000 0.791 32 P CB 1.070 32.750 31.700 -0.033 0.000 1.089 33 S N -0.945 114.577 115.700 -0.296 0.000 2.399 33 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 33 S C 0.419 174.982 174.600 -0.062 0.000 1.022 33 S CA 0.809 58.684 58.200 -0.541 0.000 0.983 33 S CB -1.093 61.436 63.200 -1.118 0.000 0.803 33 S HN 0.384 nan 8.310 nan 0.000 0.480 34 D N 1.450 121.809 120.400 -0.069 0.000 2.434 34 D HA 0.319 4.959 4.640 -0.000 0.000 0.252 34 D C -0.354 175.949 176.300 0.004 0.000 1.185 34 D CA 0.656 54.623 54.000 -0.055 0.000 0.886 34 D CB 0.387 41.130 40.800 -0.095 0.000 1.148 34 D HN 0.400 nan 8.370 nan 0.000 0.483 35 I N 0.977 121.530 120.570 -0.029 0.000 2.841 35 I HA 0.203 4.373 4.170 -0.000 0.000 0.298 35 I C -1.448 174.599 176.117 -0.116 0.000 1.304 35 I CA -0.710 60.538 61.300 -0.086 0.000 1.019 35 I CB 2.172 39.987 38.000 -0.309 0.000 1.282 35 I HN 0.147 nan 8.210 nan 0.000 0.432 36 E N 6.129 126.238 120.200 -0.152 0.000 2.191 36 E HA 0.630 4.980 4.350 -0.000 0.000 0.263 36 E C -2.037 174.399 176.600 -0.273 0.000 0.881 36 E CA -0.587 55.714 56.400 -0.165 0.000 0.757 36 E CB 2.074 31.709 29.700 -0.108 0.000 1.147 36 E HN 0.394 nan 8.360 nan 0.000 0.414 37 V N 4.578 124.231 119.914 -0.434 0.000 2.577 37 V HA 0.386 4.506 4.120 -0.000 0.000 0.303 37 V C -0.793 175.015 176.094 -0.476 0.000 1.042 37 V CA -0.884 61.044 62.300 -0.620 0.000 0.872 37 V CB 1.932 32.963 31.823 -1.320 0.000 0.998 37 V HN 0.719 nan 8.190 nan 0.000 0.423 38 D N 3.334 123.572 120.400 -0.269 0.000 2.490 38 D HA 0.704 5.344 4.640 -0.000 0.000 0.232 38 D C -0.795 175.444 176.300 -0.102 0.000 1.053 38 D CA -0.345 53.570 54.000 -0.142 0.000 0.914 38 D CB 2.642 43.392 40.800 -0.082 0.000 1.431 38 D HN 0.304 nan 8.370 nan 0.000 0.483 39 L N 1.120 122.313 121.223 -0.050 0.000 2.346 39 L HA 0.502 4.842 4.340 -0.000 0.000 0.276 39 L C -1.031 175.844 176.870 0.008 0.000 1.006 39 L CA -0.961 53.861 54.840 -0.030 0.000 0.817 39 L CB 1.331 43.362 42.059 -0.046 0.000 1.272 39 L HN 0.030 nan 8.230 nan 0.000 0.421 40 L N 3.454 124.699 121.223 0.038 0.000 2.341 40 L HA 0.434 4.774 4.340 -0.000 0.000 0.278 40 L C -0.163 176.751 176.870 0.073 0.000 1.005 40 L CA -0.305 54.560 54.840 0.043 0.000 0.818 40 L CB 1.689 43.758 42.059 0.017 0.000 1.259 40 L HN 0.442 nan 8.230 nan 0.000 0.418 41 K N 3.543 123.962 120.400 0.033 0.000 2.334 41 K HA 0.317 4.637 4.320 -0.000 0.000 0.265 41 K C -0.283 176.229 176.600 -0.146 0.000 1.039 41 K CA -0.285 55.936 56.287 -0.111 0.000 0.920 41 K CB 0.231 32.757 32.500 0.044 0.000 1.160 41 K HN 0.585 nan 8.250 nan 0.000 0.451 42 N N 3.598 122.170 118.700 -0.213 0.000 2.727 42 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 42 N C 0.627 176.099 175.510 -0.062 0.000 1.048 42 N CA 1.446 54.422 53.050 -0.124 0.000 0.714 42 N CB -1.324 37.097 38.487 -0.110 0.000 0.959 42 N HN 1.094 nan 8.380 nan 0.000 0.544 43 G N -1.086 107.688 108.800 -0.044 0.000 2.498 43 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.229 43 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.229 43 G C -0.125 174.766 174.900 -0.014 0.000 1.156 43 G CA 0.421 45.508 45.100 -0.021 0.000 0.680 43 G HN 0.438 nan 8.290 nan 0.000 0.512 44 E N 1.604 121.795 120.200 -0.016 0.000 2.452 44 E HA 0.189 4.539 4.350 -0.000 0.000 0.261 44 E C 0.833 177.436 176.600 0.005 0.000 0.987 44 E CA -0.217 56.180 56.400 -0.004 0.000 0.926 44 E CB 0.601 30.301 29.700 -0.001 0.000 0.934 44 E HN 0.502 nan 8.360 nan 0.000 0.452 45 R N 3.747 124.250 120.500 0.005 0.000 2.298 45 R HA 0.161 4.501 4.340 -0.000 0.000 0.310 45 R C -0.222 176.089 176.300 0.018 0.000 1.068 45 R CA -0.351 55.754 56.100 0.007 0.000 0.957 45 R CB 0.018 30.317 30.300 -0.001 0.000 1.003 45 R HN 0.481 nan 8.270 nan 0.000 0.454 46 I N 5.340 125.925 120.570 0.025 0.000 2.452 46 I HA -0.030 4.140 4.170 -0.000 0.000 0.287 46 I C 1.447 177.582 176.117 0.030 0.000 1.079 46 I CA 0.083 61.404 61.300 0.033 0.000 1.387 46 I CB 1.083 39.105 38.000 0.038 0.000 1.404 46 I HN 0.630 nan 8.210 nan 0.000 0.522 47 E N 4.527 124.744 120.200 0.029 0.000 2.028 47 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 47 E C 0.781 177.405 176.600 0.039 0.000 0.988 47 E CA 1.063 57.481 56.400 0.030 0.000 0.799 47 E CB 0.122 29.836 29.700 0.025 0.000 0.755 47 E HN 0.435 nan 8.360 nan 0.000 0.447 48 K N 1.362 121.785 120.400 0.039 0.000 2.234 48 K HA 0.306 4.626 4.320 -0.000 0.000 0.277 48 K C -1.505 175.133 176.600 0.062 0.000 1.038 48 K CA -0.184 56.131 56.287 0.048 0.000 0.888 48 K CB 1.023 33.547 32.500 0.039 0.000 1.091 48 K HN -0.170 nan 8.250 nan 0.000 0.467 49 V N 3.871 123.840 119.914 0.091 0.000 2.808 49 V HA 0.284 4.404 4.120 -0.000 0.000 0.308 49 V C -0.749 175.433 176.094 0.147 0.000 1.099 49 V CA -0.914 61.463 62.300 0.128 0.000 0.920 49 V CB 1.989 33.914 31.823 0.169 0.000 1.014 49 V HN 0.872 nan 8.190 nan 0.000 0.425 50 E N 3.270 123.538 120.200 0.113 0.000 2.281 50 E HA 0.702 5.052 4.350 -0.000 0.000 0.257 50 E C -1.290 175.308 176.600 -0.003 0.000 0.971 50 E CA -0.782 55.630 56.400 0.020 0.000 0.839 50 E CB 2.207 31.888 29.700 -0.031 0.000 1.238 50 E HN 0.916 nan 8.360 nan 0.000 0.412 51 H N -2.053 116.906 119.070 -0.184 0.000 3.064 51 H HA 0.274 4.830 4.556 -0.000 0.000 0.352 51 H C -0.946 174.254 175.328 -0.213 0.000 1.260 51 H CA -0.909 54.922 56.048 -0.361 0.000 1.160 51 H CB 0.868 30.080 29.762 -0.916 0.000 1.879 51 H HN 0.544 nan 8.280 nan 0.000 0.544 52 S N 1.309 116.982 115.700 -0.046 0.000 2.608 52 S HA 0.079 4.549 4.470 -0.000 0.000 0.261 52 S C -0.191 174.430 174.600 0.036 0.000 1.314 52 S CA -0.603 57.592 58.200 -0.008 0.000 0.992 52 S CB 0.533 63.780 63.200 0.078 0.000 0.935 52 S HN 0.571 nan 8.310 nan 0.000 0.564 53 D N 0.875 121.282 120.400 0.010 0.000 2.382 53 D HA 0.221 4.861 4.640 -0.000 0.000 0.245 53 D C 0.095 176.403 176.300 0.012 0.000 1.120 53 D CA -0.384 53.626 54.000 0.017 0.000 0.890 53 D CB 0.389 41.185 40.800 -0.007 0.000 1.201 53 D HN 0.496 nan 8.370 nan 0.000 0.433 54 L N 1.848 123.085 121.223 0.023 0.000 2.540 54 L HA 0.151 4.491 4.340 -0.000 0.000 0.276 54 L C 0.187 177.030 176.870 -0.045 0.000 1.212 54 L CA 0.968 55.808 54.840 0.000 0.000 0.893 54 L CB 0.248 42.316 42.059 0.016 0.000 1.138 54 L HN 0.323 nan 8.230 nan 0.000 0.491 55 S N 3.835 119.399 115.700 -0.227 0.000 2.794 55 S HA 0.889 5.359 4.470 -0.000 0.000 0.299 55 S C -1.226 173.142 174.600 -0.386 0.000 1.179 55 S CA -0.406 57.569 58.200 -0.375 0.000 0.838 55 S CB 0.941 63.811 63.200 -0.550 0.000 1.206 55 S HN 0.627 nan 8.310 nan 0.000 0.523 56 F N -0.626 119.157 119.950 -0.279 0.000 2.654 56 F HA 0.806 5.333 4.527 -0.000 0.000 0.308 56 F C -0.275 175.563 175.800 0.063 0.000 1.108 56 F CA -0.898 57.008 58.000 -0.156 0.000 0.957 56 F CB 0.857 39.670 39.000 -0.312 0.000 1.309 56 F HN 0.397 nan 8.300 nan 0.000 0.446 57 S N 0.542 116.426 115.700 0.307 0.000 2.661 57 S HA 0.200 4.670 4.470 -0.000 0.000 0.265 57 S C 1.079 175.663 174.600 -0.026 0.000 1.225 57 S CA -0.168 58.110 58.200 0.130 0.000 0.986 57 S CB 1.083 64.333 63.200 0.083 0.000 1.008 57 S HN 0.837 nan 8.310 nan 0.000 0.565 58 K N 1.335 121.648 120.400 -0.146 0.000 2.209 58 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 58 K C 0.773 177.078 176.600 -0.493 0.000 1.048 58 K CA 1.868 57.959 56.287 -0.327 0.000 0.940 58 K CB -0.430 31.938 32.500 -0.220 0.000 0.729 58 K HN 0.565 nan 8.250 nan 0.000 0.451 59 D N -1.104 119.133 120.400 -0.271 0.000 2.349 59 D HA -0.129 4.511 4.640 -0.000 0.000 0.224 59 D C -0.192 176.057 176.300 -0.086 0.000 1.029 59 D CA 0.028 53.916 54.000 -0.187 0.000 0.879 59 D CB -0.534 40.234 40.800 -0.053 0.000 0.906 59 D HN 0.564 nan 8.370 nan 0.000 0.528 60 W N 0.182 121.447 121.300 -0.059 0.000 1.828 60 W HA -0.268 4.392 4.660 -0.000 0.000 0.253 60 W C 0.158 176.438 176.519 -0.397 0.000 1.019 60 W CA 0.396 57.587 57.345 -0.258 0.000 0.447 60 W CB -2.528 26.724 29.460 -0.347 0.000 2.033 60 W HN 0.152 nan 8.180 nan 0.000 1.268 61 S N 0.502 116.163 115.700 -0.065 0.000 2.584 61 S HA 0.644 5.114 4.470 -0.000 0.000 0.273 61 S C -0.217 174.207 174.600 -0.294 0.000 1.311 61 S CA -0.704 57.394 58.200 -0.170 0.000 1.034 61 S CB 0.969 64.144 63.200 -0.042 0.000 0.939 61 S HN 0.057 nan 8.310 nan 0.000 0.513 62 F N 1.402 121.139 119.950 -0.355 0.000 2.370 62 F HA 0.561 5.088 4.527 0.000 0.000 0.324 62 F C 0.195 175.615 175.800 -0.633 0.000 1.116 62 F CA -0.608 57.068 58.000 -0.539 0.000 1.123 62 F CB 0.683 39.236 39.000 -0.745 0.000 1.238 62 F HN 0.757 nan 8.300 nan 0.000 0.536 63 Y N -0.052 120.215 120.300 -0.056 0.000 2.519 63 Y HA 0.797 5.347 4.550 -0.000 0.000 0.336 63 Y C -2.279 173.717 175.900 0.158 0.000 1.089 63 Y CA -1.899 56.204 58.100 0.005 0.000 1.025 63 Y CB 0.885 39.315 38.460 -0.049 0.000 1.318 63 Y HN 0.413 nan 8.280 nan 0.000 0.452 64 L N 4.284 125.723 121.223 0.360 0.000 2.434 64 L HA 0.523 4.863 4.340 -0.000 0.000 0.260 64 L C -1.452 175.634 176.870 0.360 0.000 0.983 64 L CA -0.905 54.121 54.840 0.309 0.000 0.820 64 L CB 2.492 44.697 42.059 0.242 0.000 1.361 64 L HN 0.828 nan 8.230 nan 0.000 0.410 65 L N 2.364 123.772 121.223 0.308 0.000 2.298 65 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 65 L C -1.486 175.449 176.870 0.107 0.000 1.013 65 L CA -0.271 54.773 54.840 0.340 0.000 0.824 65 L CB 1.057 43.306 42.059 0.316 0.000 1.221 65 L HN 0.528 nan 8.230 nan 0.000 0.418 66 Y N 3.946 124.335 120.300 0.148 0.000 2.342 66 Y HA 0.503 5.053 4.550 -0.000 0.000 0.334 66 Y C 0.605 176.522 175.900 0.028 0.000 1.067 66 Y CA -0.348 57.812 58.100 0.100 0.000 1.128 66 Y CB 1.450 39.941 38.460 0.052 0.000 1.200 66 Y HN 0.705 nan 8.280 nan 0.000 0.464 67 C N 0.159 119.541 119.300 0.137 0.000 2.994 67 C HA 0.968 5.428 4.460 -0.000 0.000 0.305 67 C C -0.572 174.498 174.990 0.134 0.000 1.251 67 C CA -0.694 58.375 59.018 0.085 0.000 1.478 67 C CB 1.426 29.199 27.740 0.055 0.000 1.922 67 C HN 0.835 nan 8.230 nan 0.000 0.472 68 T N 1.311 115.942 114.554 0.129 0.000 2.957 68 T HA 0.431 4.781 4.350 -0.000 0.000 0.336 68 T C -1.089 173.536 174.700 -0.126 0.000 1.462 68 T CA -0.396 61.743 62.100 0.065 0.000 1.073 68 T CB 1.562 70.419 68.868 -0.019 0.000 1.319 68 T HN 0.988 nan 8.240 nan 0.000 0.485 69 E N 2.576 122.543 120.200 -0.389 0.000 2.366 69 E HA 0.664 5.014 4.350 -0.000 0.000 0.266 69 E C -0.725 175.751 176.600 -0.208 0.000 1.051 69 E CA -0.615 55.346 56.400 -0.731 0.000 0.884 69 E CB 0.747 29.785 29.700 -1.103 0.000 1.006 69 E HN 0.450 nan 8.360 nan 0.000 0.417 70 F N -1.193 118.467 119.950 -0.482 0.000 2.713 70 F HA 0.512 5.039 4.527 -0.000 0.000 0.311 70 F C -1.637 173.976 175.800 -0.313 0.000 1.141 70 F CA -1.428 56.343 58.000 -0.380 0.000 0.939 70 F CB 1.249 39.907 39.000 -0.570 0.000 1.325 70 F HN 0.265 nan 8.300 nan 0.000 0.453 71 T N 3.769 118.030 114.554 -0.489 0.000 2.977 71 T HA 0.461 4.811 4.350 -0.000 0.000 0.346 71 T C -2.809 171.618 174.700 -0.455 0.000 1.140 71 T CA -1.082 60.712 62.100 -0.510 0.000 1.040 71 T CB 1.011 69.748 68.868 -0.218 0.000 1.046 71 T HN 0.462 nan 8.240 nan 0.000 0.494 72 P HA 0.297 nan 4.420 nan 0.000 0.270 72 P C -0.008 177.324 177.300 0.054 0.000 1.223 72 P CA -0.083 62.906 63.100 -0.185 0.000 0.785 72 P CB 0.743 32.374 31.700 -0.115 0.000 0.923 73 T N -2.673 112.014 114.554 0.221 0.000 2.618 73 T HA 0.316 4.666 4.350 -0.000 0.000 0.286 73 T C 0.834 175.634 174.700 0.165 0.000 1.027 73 T CA -0.569 61.620 62.100 0.148 0.000 1.063 73 T CB 1.147 70.088 68.868 0.121 0.000 1.440 73 T HN 0.193 nan 8.240 nan 0.000 0.505 74 E N 0.764 121.026 120.200 0.104 0.000 2.021 74 E HA -0.029 4.321 4.350 -0.000 0.000 0.189 74 E C 2.046 178.695 176.600 0.082 0.000 0.980 74 E CA 1.331 57.780 56.400 0.081 0.000 0.803 74 E CB -0.152 29.576 29.700 0.048 0.000 0.766 74 E HN 0.794 nan 8.360 nan 0.000 0.449 75 K N 0.679 121.119 120.400 0.066 0.000 2.228 75 K HA 0.027 4.347 4.320 -0.000 0.000 0.202 75 K C 0.296 176.922 176.600 0.044 0.000 1.051 75 K CA 0.430 56.744 56.287 0.046 0.000 0.960 75 K CB 0.016 32.532 32.500 0.026 0.000 0.743 75 K HN -0.151 nan 8.250 nan 0.000 0.458 76 D N 3.224 123.664 120.400 0.066 0.000 2.450 76 D HA 0.034 4.674 4.640 -0.000 0.000 0.247 76 D C -0.591 175.687 176.300 -0.037 0.000 1.162 76 D CA 0.551 54.539 54.000 -0.020 0.000 0.879 76 D CB 0.768 41.579 40.800 0.018 0.000 1.163 76 D HN 0.221 nan 8.370 nan 0.000 0.472 77 E N 1.921 122.014 120.200 -0.178 0.000 2.197 77 E HA 0.293 4.643 4.350 -0.000 0.000 0.281 77 E C -0.682 175.751 176.600 -0.279 0.000 0.995 77 E CA -0.540 55.814 56.400 -0.077 0.000 0.808 77 E CB 1.080 30.761 29.700 -0.032 0.000 1.093 77 E HN 0.339 nan 8.360 nan 0.000 0.394 78 Y N 0.765 121.235 120.300 0.284 0.000 2.509 78 Y HA 0.710 5.260 4.550 -0.000 0.000 0.341 78 Y C 0.109 176.116 175.900 0.178 0.000 1.038 78 Y CA -0.745 57.467 58.100 0.187 0.000 1.089 78 Y CB 2.244 40.767 38.460 0.104 0.000 1.241 78 Y HN 0.595 nan 8.280 nan 0.000 0.468 79 A N 0.386 123.344 122.820 0.231 0.000 2.608 79 A HA 0.580 4.899 4.320 -0.000 0.000 0.292 79 A C -1.900 175.727 177.584 0.071 0.000 1.066 79 A CA -0.762 51.366 52.037 0.151 0.000 0.676 79 A CB 0.813 19.876 19.000 0.105 0.000 1.277 79 A HN 0.827 nan 8.150 nan 0.000 0.413 80 c N 1.507 120.139 118.600 0.053 0.000 2.355 80 c HA 0.874 5.444 4.570 -0.000 0.000 0.332 80 c C -0.199 173.879 174.090 -0.020 0.000 1.255 80 c CA -0.494 55.833 56.329 -0.004 0.000 1.792 80 c CB 0.739 43.250 42.510 0.002 0.000 2.300 80 c HN 0.779 nan 8.230 nan 0.000 0.515 81 R N 4.928 125.391 120.500 -0.062 0.000 2.388 81 R HA 0.656 4.996 4.340 -0.000 0.000 0.314 81 R C -1.756 174.477 176.300 -0.112 0.000 0.959 81 R CA -0.193 55.869 56.100 -0.064 0.000 0.851 81 R CB 1.211 31.480 30.300 -0.051 0.000 1.168 81 R HN 0.645 nan 8.270 nan 0.000 0.472 82 V N 4.351 124.203 119.914 -0.105 0.000 2.628 82 V HA 0.505 4.625 4.120 -0.000 0.000 0.306 82 V C -0.181 175.852 176.094 -0.102 0.000 1.045 82 V CA -0.965 61.248 62.300 -0.144 0.000 0.905 82 V CB 2.078 33.805 31.823 -0.160 0.000 0.997 82 V HN 0.650 nan 8.190 nan 0.000 0.436 83 N N 1.921 120.557 118.700 -0.107 0.000 2.260 83 N HA 0.504 5.244 4.740 -0.000 0.000 0.293 83 N C -1.460 174.043 175.510 -0.013 0.000 1.058 83 N CA -0.423 52.596 53.050 -0.052 0.000 0.824 83 N CB 2.020 40.474 38.487 -0.055 0.000 1.551 83 N HN 0.951 nan 8.380 nan 0.000 0.475 84 H N 0.950 119.954 119.070 -0.111 0.000 3.017 84 H HA 0.185 4.741 4.556 -0.000 0.000 0.346 84 H C 0.711 176.010 175.328 -0.048 0.000 1.286 84 H CA -0.444 55.542 56.048 -0.104 0.000 1.120 84 H CB 1.666 31.351 29.762 -0.129 0.000 1.860 84 H HN 0.235 nan 8.280 nan 0.000 0.542 85 V N 0.426 120.024 119.914 -0.526 0.000 2.720 85 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 85 V C 1.857 177.902 176.094 -0.082 0.000 1.082 85 V CA 2.243 64.381 62.300 -0.270 0.000 1.101 85 V CB -1.502 30.147 31.823 -0.289 0.000 0.693 85 V HN 0.790 nan 8.190 nan 0.000 0.479 86 T N -1.874 112.729 114.554 0.082 0.000 3.088 86 T HA 0.281 4.631 4.350 -0.000 0.000 0.259 86 T C 0.546 175.315 174.700 0.114 0.000 1.122 86 T CA 0.254 62.459 62.100 0.175 0.000 1.095 86 T CB -0.442 68.619 68.868 0.321 0.000 0.930 86 T HN 0.455 nan 8.240 nan 0.000 0.508 87 L N 1.984 123.264 121.223 0.094 0.000 2.317 87 L HA 0.453 4.793 4.340 -0.000 0.000 0.281 87 L C 1.315 178.197 176.870 0.019 0.000 1.024 87 L CA -0.705 54.166 54.840 0.051 0.000 0.810 87 L CB 2.059 44.146 42.059 0.046 0.000 1.240 87 L HN 0.147 nan 8.230 nan 0.000 0.427 88 S N 0.796 116.504 115.700 0.013 0.000 2.486 88 S HA 0.128 4.598 4.470 -0.000 0.000 0.220 88 S C 0.508 175.107 174.600 -0.001 0.000 1.011 88 S CA -0.126 58.076 58.200 0.003 0.000 0.921 88 S CB 0.177 63.380 63.200 0.006 0.000 0.785 88 S HN 0.678 nan 8.310 nan 0.000 0.517 89 Q N 1.467 121.267 119.800 0.000 0.000 2.365 89 Q HA 0.512 4.852 4.340 -0.000 0.000 0.269 89 Q C -2.998 172.997 176.000 -0.008 0.000 1.061 89 Q CA -2.611 53.189 55.803 -0.004 0.000 0.816 89 Q CB 1.781 30.518 28.738 -0.001 0.000 1.325 89 Q HN 0.108 nan 8.270 nan 0.000 0.446 90 P HA -0.086 nan 4.420 nan 0.000 0.264 90 P C -0.969 176.320 177.300 -0.019 0.000 1.183 90 P CA 0.009 63.095 63.100 -0.023 0.000 0.763 90 P CB 0.424 32.108 31.700 -0.026 0.000 0.807 91 C N 6.423 125.708 119.300 -0.025 0.000 2.239 91 C HA 0.428 4.888 4.460 -0.000 0.000 0.323 91 C C -0.180 174.800 174.990 -0.017 0.000 1.205 91 C CA -0.727 58.281 59.018 -0.017 0.000 1.584 91 C CB -1.546 26.182 27.740 -0.020 0.000 2.201 91 C HN 0.389 nan 8.230 nan 0.000 0.475 92 I N 6.757 127.325 120.570 -0.003 0.000 2.365 92 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 92 I C -0.061 176.071 176.117 0.025 0.000 1.004 92 I CA -0.142 61.162 61.300 0.007 0.000 1.311 92 I CB 1.525 39.531 38.000 0.011 0.000 1.401 92 I HN 0.312 nan 8.210 nan 0.000 0.491 93 V N 6.807 126.746 119.914 0.042 0.000 2.447 93 V HA 0.263 4.383 4.120 -0.000 0.000 0.292 93 V C 0.168 176.325 176.094 0.106 0.000 1.021 93 V CA -1.091 61.250 62.300 0.068 0.000 0.850 93 V CB 1.674 33.542 31.823 0.076 0.000 1.005 93 V HN 0.653 nan 8.190 nan 0.000 0.426 94 K N 3.109 123.571 120.400 0.105 0.000 2.382 94 K HA 0.117 4.437 4.320 -0.000 0.000 0.275 94 K C -0.420 176.311 176.600 0.218 0.000 1.009 94 K CA -0.257 56.118 56.287 0.147 0.000 0.970 94 K CB 1.049 33.605 32.500 0.094 0.000 0.934 94 K HN 0.685 nan 8.250 nan 0.000 0.479 95 W N 4.158 125.518 121.300 0.101 0.000 2.345 95 W HA 0.087 4.747 4.660 -0.000 0.000 0.308 95 W C -0.671 175.924 176.519 0.126 0.000 1.273 95 W CA -0.351 57.067 57.345 0.121 0.000 1.243 95 W CB 0.429 29.977 29.460 0.147 0.000 1.260 95 W HN 0.447 nan 8.180 nan 0.000 0.509 96 D N 5.160 125.341 120.400 -0.365 0.000 2.256 96 D HA 0.175 4.815 4.640 -0.000 0.000 0.240 96 D C 1.361 177.219 176.300 -0.737 0.000 1.062 96 D CA -0.560 53.132 54.000 -0.514 0.000 0.832 96 D CB 1.263 41.946 40.800 -0.194 0.000 1.135 96 D HN 0.645 nan 8.370 nan 0.000 0.484 97 R N 1.963 121.921 120.500 -0.903 0.000 2.316 97 R HA 0.034 4.374 4.340 -0.000 0.000 0.202 97 R C -0.388 175.845 176.300 -0.112 0.000 1.029 97 R CA 0.608 56.417 56.100 -0.484 0.000 1.018 97 R CB 0.115 30.165 30.300 -0.417 0.000 0.888 97 R HN 0.157 nan 8.270 nan 0.000 0.471 98 D N 0.400 120.723 120.400 -0.129 0.000 2.336 98 D HA 0.180 4.820 4.640 -0.000 0.000 0.228 98 D C 0.183 176.474 176.300 -0.015 0.000 1.120 98 D CA 0.355 54.328 54.000 -0.044 0.000 0.839 98 D CB 0.400 41.168 40.800 -0.053 0.000 0.932 98 D HN 0.294 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.604 119.600 0.006 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.322 55.300 0.037 0.000 0.988 99 M CB 0.000 32.610 32.600 0.016 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411