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 3m1b_1_D DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 0.000 176.134 176.117 0.028 0.000 1.063 1 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 1 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 2 Q N 3.190 123.046 119.800 0.094 0.000 2.337 2 Q HA 0.541 4.882 4.340 0.000 0.000 0.264 2 Q C -1.212 174.901 176.000 0.188 0.000 1.007 2 Q CA -0.739 55.187 55.803 0.205 0.000 0.727 2 Q CB 2.406 31.264 28.738 0.200 0.000 1.256 2 Q HN 0.514 nan 8.270 nan 0.000 0.467 3 R N 1.182 121.816 120.500 0.224 0.000 2.234 3 R HA 0.237 4.577 4.340 0.000 0.000 0.324 3 R C 0.115 176.552 176.300 0.230 0.000 1.054 3 R CA -0.188 56.021 56.100 0.181 0.000 0.912 3 R CB 1.249 31.631 30.300 0.135 0.000 1.030 3 R HN 0.324 nan 8.270 nan 0.000 0.455 4 T N 4.845 119.504 114.554 0.176 0.000 2.869 4 T HA 0.219 4.569 4.350 0.000 0.000 0.295 4 T C -2.006 172.781 174.700 0.145 0.000 0.987 4 T CA -1.759 60.448 62.100 0.179 0.000 1.109 4 T CB 0.616 69.568 68.868 0.140 0.000 0.932 4 T HN 0.349 nan 8.240 nan 0.000 0.518 5 P HA 0.108 nan 4.420 nan 0.000 0.262 5 P C -0.858 176.498 177.300 0.093 0.000 1.182 5 P CA 0.076 63.254 63.100 0.130 0.000 0.761 5 P CB 0.334 32.045 31.700 0.017 0.000 0.795 6 K N 4.172 124.623 120.400 0.085 0.000 2.307 6 K HA 0.423 4.744 4.320 0.000 0.000 0.263 6 K C -0.772 175.842 176.600 0.023 0.000 0.973 6 K CA -0.763 55.552 56.287 0.047 0.000 0.846 6 K CB 0.424 32.944 32.500 0.034 0.000 1.100 6 K HN 0.358 nan 8.250 nan 0.000 0.438 7 I N 3.944 124.533 120.570 0.033 0.000 2.339 7 I HA 0.238 4.409 4.170 0.000 0.000 0.290 7 I C -0.198 175.955 176.117 0.059 0.000 0.994 7 I CA -0.705 60.610 61.300 0.025 0.000 1.191 7 I CB 1.728 39.742 38.000 0.023 0.000 1.343 7 I HN 0.487 nan 8.210 nan 0.000 0.458 8 Q N 4.909 124.758 119.800 0.081 0.000 2.301 8 Q HA 0.777 5.117 4.340 0.000 0.000 0.267 8 Q C -1.245 174.812 176.000 0.094 0.000 1.035 8 Q CA -1.041 54.871 55.803 0.183 0.000 0.856 8 Q CB 3.443 32.406 28.738 0.374 0.000 1.337 8 Q HN 0.439 nan 8.270 nan 0.000 0.450 9 V N 2.623 122.620 119.914 0.138 0.000 2.569 9 V HA 0.519 4.639 4.120 0.000 0.000 0.301 9 V C -1.387 174.793 176.094 0.144 0.000 1.044 9 V CA -0.752 61.543 62.300 -0.009 0.000 0.874 9 V CB 0.628 32.509 31.823 0.096 0.000 1.002 9 V HN 0.759 nan 8.190 nan 0.000 0.424 10 Y N 1.674 121.975 120.300 0.001 0.000 2.705 10 Y HA 0.852 5.402 4.550 0.000 0.000 0.332 10 Y C -0.059 175.687 175.900 -0.256 0.000 1.221 10 Y CA -1.218 56.891 58.100 0.015 0.000 1.059 10 Y CB 1.325 39.853 38.460 0.114 0.000 1.298 10 Y HN 0.516 nan 8.280 nan 0.000 0.459 11 S N 0.606 116.372 115.700 0.109 0.000 2.651 11 S HA 0.452 4.922 4.470 0.000 0.000 0.291 11 S C 0.714 175.459 174.600 0.241 0.000 1.141 11 S CA -0.763 57.473 58.200 0.059 0.000 1.027 11 S CB 2.256 65.579 63.200 0.205 0.000 1.043 11 S HN 0.986 nan 8.310 nan 0.000 0.530 12 R N 0.665 121.308 120.500 0.238 0.000 2.075 12 R HA -0.054 4.286 4.340 0.000 0.000 0.230 12 R C 0.141 176.437 176.300 -0.006 0.000 1.140 12 R CA 1.241 57.423 56.100 0.135 0.000 0.928 12 R CB -0.302 30.090 30.300 0.153 0.000 0.834 12 R HN 0.788 nan 8.270 nan 0.000 0.429 13 H N -0.357 118.793 119.070 0.133 0.000 2.670 13 H HA 0.337 4.893 4.556 0.000 0.000 0.361 13 H C -2.247 173.164 175.328 0.138 0.000 1.169 13 H CA -2.339 53.768 56.048 0.099 0.000 1.198 13 H CB 1.684 31.481 29.762 0.059 0.000 1.700 13 H HN 0.107 nan 8.280 nan 0.000 0.542 14 P HA -0.102 nan 4.420 nan 0.000 0.261 14 P C -0.760 176.670 177.300 0.216 0.000 1.158 14 P CA 0.263 63.490 63.100 0.211 0.000 0.758 14 P CB 0.257 32.052 31.700 0.158 0.000 0.763 15 A N 4.112 127.093 122.820 0.268 0.000 2.639 15 A HA 0.043 4.363 4.320 0.000 0.000 0.295 15 A C 0.291 177.963 177.584 0.147 0.000 1.443 15 A CA 0.025 52.234 52.037 0.286 0.000 1.117 15 A CB -0.777 18.488 19.000 0.441 0.000 1.098 15 A HN 0.493 nan 8.150 nan 0.000 0.552 16 E N 2.729 122.980 120.200 0.086 0.000 2.046 16 E HA 0.089 4.440 4.350 0.000 0.000 0.279 16 E C -0.544 176.072 176.600 0.026 0.000 0.989 16 E CA -0.773 55.654 56.400 0.046 0.000 0.798 16 E CB 0.493 30.208 29.700 0.025 0.000 1.086 16 E HN 0.604 nan 8.360 nan 0.000 0.399 17 N N 1.988 120.715 118.700 0.045 0.000 2.301 17 N HA -0.047 4.693 4.740 0.000 0.000 0.267 17 N C 0.633 176.157 175.510 0.023 0.000 1.304 17 N CA 1.165 54.242 53.050 0.046 0.000 0.851 17 N CB 0.568 39.086 38.487 0.052 0.000 1.070 17 N HN 0.820 nan 8.380 nan 0.000 0.483 18 G N 1.666 110.475 108.800 0.016 0.000 2.326 18 G HA2 -0.269 3.691 3.960 0.000 0.000 0.286 18 G HA3 -0.269 3.691 3.960 0.000 0.000 0.286 18 G C -0.107 174.784 174.900 -0.014 0.000 1.096 18 G CA 0.501 45.604 45.100 0.005 0.000 1.003 18 G HN 0.773 nan 8.290 nan 0.000 0.503 19 K N -0.191 120.183 120.400 -0.043 0.000 2.575 19 K HA 0.442 4.763 4.320 0.000 0.000 0.271 19 K C 0.318 176.857 176.600 -0.103 0.000 1.013 19 K CA 0.018 56.274 56.287 -0.052 0.000 0.939 19 K CB 0.818 33.298 32.500 -0.034 0.000 1.328 19 K HN 0.728 nan 8.250 nan 0.000 0.450 20 S N 3.016 118.663 115.700 -0.087 0.000 2.553 20 S HA 0.011 4.481 4.470 0.000 0.000 0.293 20 S C -0.193 174.336 174.600 -0.118 0.000 1.296 20 S CA 0.482 58.616 58.200 -0.110 0.000 1.046 20 S CB 0.129 63.310 63.200 -0.031 0.000 0.810 20 S HN 0.751 nan 8.310 nan 0.000 0.505 21 N N 1.734 120.324 118.700 -0.184 0.000 3.449 21 N HA 0.422 5.162 4.740 0.000 0.000 0.312 21 N C -2.023 173.605 175.510 0.197 0.000 1.582 21 N CA -0.539 52.481 53.050 -0.050 0.000 0.850 21 N CB 0.774 39.090 38.487 -0.286 0.000 1.822 21 N HN 0.577 nan 8.380 nan 0.000 0.577 22 F N 0.989 121.044 119.950 0.175 0.000 2.556 22 F HA 0.534 5.061 4.527 0.000 0.000 0.314 22 F C -0.482 175.519 175.800 0.336 0.000 1.106 22 F CA -0.712 57.476 58.000 0.314 0.000 0.911 22 F CB 1.838 40.952 39.000 0.190 0.000 1.190 22 F HN 0.237 nan 8.300 nan 0.000 0.448 23 L N 4.100 125.385 121.223 0.103 0.000 2.334 23 L HA 0.562 4.902 4.340 0.000 0.000 0.276 23 L C -1.064 175.689 176.870 -0.193 0.000 1.014 23 L CA -0.475 54.105 54.840 -0.434 0.000 0.815 23 L CB 1.333 42.633 42.059 -1.266 0.000 1.268 23 L HN 0.472 nan 8.230 nan 0.000 0.428 24 N N 2.358 120.882 118.700 -0.294 0.000 2.284 24 N HA 0.402 5.143 4.740 0.000 0.000 0.300 24 N C -1.501 173.780 175.510 -0.382 0.000 1.047 24 N CA -0.307 52.600 53.050 -0.238 0.000 0.821 24 N CB 1.957 40.275 38.487 -0.283 0.000 1.337 24 N HN 0.508 nan 8.380 nan 0.000 0.482 25 c N 3.404 121.926 118.600 -0.130 0.000 2.362 25 c HA 0.406 4.976 4.570 0.000 0.000 0.309 25 c C -1.035 173.126 174.090 0.118 0.000 1.110 25 c CA -0.724 55.562 56.329 -0.073 0.000 1.485 25 c CB -1.678 40.815 42.510 -0.028 0.000 1.949 25 c HN 0.666 nan 8.230 nan 0.000 0.419 26 Y N 5.688 125.952 120.300 -0.060 0.000 2.331 26 Y HA 0.690 5.240 4.550 0.000 0.000 0.338 26 Y C -0.778 175.230 175.900 0.179 0.000 0.976 26 Y CA -0.716 57.460 58.100 0.127 0.000 1.137 26 Y CB 1.143 39.710 38.460 0.179 0.000 1.172 26 Y HN 0.405 nan 8.280 nan 0.000 0.478 27 V N 6.328 126.081 119.914 -0.268 0.000 2.370 27 V HA 0.549 4.670 4.120 0.000 0.000 0.283 27 V C -0.424 175.402 176.094 -0.446 0.000 1.023 27 V CA -0.482 61.696 62.300 -0.204 0.000 0.857 27 V CB 0.934 32.883 31.823 0.210 0.000 0.985 27 V HN 0.868 nan 8.190 nan 0.000 0.443 28 S N 2.333 117.766 115.700 -0.445 0.000 2.536 28 S HA 0.862 5.332 4.470 0.000 0.000 0.298 28 S C 0.557 175.092 174.600 -0.109 0.000 1.083 28 S CA 0.034 58.057 58.200 -0.295 0.000 0.995 28 S CB 1.919 64.958 63.200 -0.269 0.000 1.058 28 S HN 2.030 nan 8.310 nan 0.000 0.488 29 G N 0.961 109.695 108.800 -0.110 0.000 2.184 29 G HA2 -0.136 3.824 3.960 0.000 0.000 0.206 29 G HA3 -0.136 3.824 3.960 0.000 0.000 0.206 29 G C -0.195 174.730 174.900 0.042 0.000 0.995 29 G CA -0.113 44.974 45.100 -0.022 0.000 0.651 29 G HN 1.340 nan 8.290 nan 0.000 0.511 30 F N 0.067 120.069 119.950 0.087 0.000 2.380 30 F HA 0.906 5.433 4.527 0.000 0.000 0.319 30 F C 0.184 176.137 175.800 0.255 0.000 1.113 30 F CA -0.924 57.109 58.000 0.055 0.000 1.056 30 F CB 1.257 40.126 39.000 -0.219 0.000 1.289 30 F HN 0.235 nan 8.300 nan 0.000 0.515 31 H N 0.876 120.267 119.070 0.534 0.000 3.136 31 H HA 0.235 4.791 4.556 0.000 0.000 0.313 31 H C -3.188 172.459 175.328 0.533 0.000 1.103 31 H CA -1.243 55.139 56.048 0.557 0.000 1.437 31 H CB 2.501 32.437 29.762 0.290 0.000 2.063 31 H HN 0.497 nan 8.280 nan 0.000 0.495 32 P HA 0.126 nan 4.420 nan 0.000 0.289 32 P C 0.535 178.002 177.300 0.278 0.000 1.299 32 P CA -0.263 62.770 63.100 -0.112 0.000 0.766 32 P CB 0.812 32.458 31.700 -0.091 0.000 1.226 33 S N -2.640 113.044 115.700 -0.027 0.000 2.522 33 S HA -0.060 4.410 4.470 0.000 0.000 0.227 33 S C 0.830 175.365 174.600 -0.107 0.000 0.986 33 S CA 0.140 58.239 58.200 -0.168 0.000 0.929 33 S CB -0.828 61.785 63.200 -0.979 0.000 0.769 33 S HN 0.542 nan 8.310 nan 0.000 0.529 34 D N 1.490 121.850 120.400 -0.067 0.000 2.368 34 D HA 0.197 4.837 4.640 0.000 0.000 0.268 34 D C -0.539 175.733 176.300 -0.047 0.000 1.298 34 D CA 0.412 54.364 54.000 -0.080 0.000 0.938 34 D CB 0.028 40.770 40.800 -0.096 0.000 1.101 34 D HN 0.341 nan 8.370 nan 0.000 0.509 35 I N 2.339 122.851 120.570 -0.098 0.000 3.004 35 I HA 0.237 4.408 4.170 0.000 0.000 0.305 35 I C -1.427 174.613 176.117 -0.129 0.000 1.312 35 I CA -0.687 60.538 61.300 -0.125 0.000 0.992 35 I CB 2.390 40.128 38.000 -0.436 0.000 1.282 35 I HN 0.161 nan 8.210 nan 0.000 0.449 36 E N 4.171 124.288 120.200 -0.138 0.000 2.256 36 E HA 0.640 4.990 4.350 0.000 0.000 0.268 36 E C -1.799 174.673 176.600 -0.215 0.000 0.877 36 E CA -0.448 55.861 56.400 -0.151 0.000 0.757 36 E CB 2.623 32.253 29.700 -0.117 0.000 1.183 36 E HN 0.323 nan 8.360 nan 0.000 0.418 37 V N 3.297 123.006 119.914 -0.340 0.000 2.808 37 V HA 0.454 4.575 4.120 0.000 0.000 0.308 37 V C -1.054 174.730 176.094 -0.518 0.000 1.099 37 V CA -0.810 61.198 62.300 -0.488 0.000 0.920 37 V CB 2.403 33.777 31.823 -0.749 0.000 1.014 37 V HN 0.549 nan 8.190 nan 0.000 0.425 38 D N 3.069 123.266 120.400 -0.338 0.000 2.934 38 D HA 0.594 5.234 4.640 0.000 0.000 0.230 38 D C -1.001 175.201 176.300 -0.162 0.000 1.204 38 D CA -0.240 53.623 54.000 -0.229 0.000 0.873 38 D CB 2.617 43.331 40.800 -0.145 0.000 1.645 38 D HN 0.294 nan 8.370 nan 0.000 0.502 39 L N 1.738 122.889 121.223 -0.120 0.000 2.322 39 L HA 0.551 4.891 4.340 0.000 0.000 0.279 39 L C -0.327 176.516 176.870 -0.045 0.000 1.036 39 L CA -0.648 54.148 54.840 -0.072 0.000 0.807 39 L CB 1.250 43.272 42.059 -0.063 0.000 1.226 39 L HN 0.172 nan 8.230 nan 0.000 0.433 40 L N 3.785 124.994 121.223 -0.024 0.000 2.454 40 L HA 0.320 4.661 4.340 0.000 0.000 0.258 40 L C -0.122 176.722 176.870 -0.043 0.000 1.025 40 L CA -0.431 54.392 54.840 -0.030 0.000 0.901 40 L CB 1.341 43.379 42.059 -0.034 0.000 1.210 40 L HN 0.488 nan 8.230 nan 0.000 0.457 41 K N 3.879 124.245 120.400 -0.056 0.000 2.319 41 K HA -0.034 4.286 4.320 0.000 0.000 0.277 41 K C 0.475 176.964 176.600 -0.185 0.000 1.111 41 K CA 0.323 56.505 56.287 -0.174 0.000 1.093 41 K CB 0.014 32.466 32.500 -0.080 0.000 0.910 41 K HN 0.581 nan 8.250 nan 0.000 0.452 42 N N 2.503 121.062 118.700 -0.235 0.000 2.690 42 N HA -0.222 4.518 4.740 0.000 0.000 0.249 42 N C 0.281 175.743 175.510 -0.080 0.000 1.125 42 N CA 1.502 54.466 53.050 -0.143 0.000 0.794 42 N CB -0.816 37.591 38.487 -0.133 0.000 1.152 42 N HN 0.993 nan 8.380 nan 0.000 0.571 43 G N -0.227 108.532 108.800 -0.068 0.000 2.215 43 G HA2 -0.193 3.768 3.960 0.000 0.000 0.198 43 G HA3 -0.193 3.768 3.960 0.000 0.000 0.198 43 G C -0.576 174.299 174.900 -0.042 0.000 1.047 43 G CA 0.142 45.215 45.100 -0.045 0.000 0.747 43 G HN 0.404 nan 8.290 nan 0.000 0.495 44 E N 0.171 120.345 120.200 -0.044 0.000 2.325 44 E HA 0.388 4.738 4.350 0.000 0.000 0.248 44 E C 0.507 177.089 176.600 -0.031 0.000 0.912 44 E CA -0.834 55.546 56.400 -0.035 0.000 0.782 44 E CB 0.779 30.460 29.700 -0.032 0.000 1.264 44 E HN 0.369 nan 8.360 nan 0.000 0.417 45 R N 2.812 123.293 120.500 -0.031 0.000 3.853 45 R HA -0.124 4.217 4.340 0.000 0.000 0.254 45 R C -0.073 176.213 176.300 -0.023 0.000 0.565 45 R CA 0.454 56.535 56.100 -0.032 0.000 1.000 45 R CB -0.374 29.905 30.300 -0.034 0.000 0.943 45 R HN 0.571 nan 8.270 nan 0.000 0.331 46 I N 4.812 125.369 120.570 -0.021 0.000 2.691 46 I HA -0.133 4.037 4.170 0.000 0.000 0.288 46 I C 1.685 177.796 176.117 -0.010 0.000 1.143 46 I CA 0.270 61.564 61.300 -0.010 0.000 1.364 46 I CB 0.361 38.358 38.000 -0.005 0.000 1.435 46 I HN 0.559 nan 8.210 nan 0.000 0.551 47 E N 5.196 125.391 120.200 -0.008 0.000 2.031 47 E HA -0.189 4.162 4.350 0.000 0.000 0.193 47 E C 1.486 178.083 176.600 -0.005 0.000 0.994 47 E CA 1.303 57.700 56.400 -0.005 0.000 0.800 47 E CB -0.214 29.483 29.700 -0.005 0.000 0.752 47 E HN 0.652 nan 8.360 nan 0.000 0.447 48 K N 2.304 122.698 120.400 -0.011 0.000 2.278 48 K HA 0.304 4.624 4.320 0.000 0.000 0.237 48 K C -0.256 176.316 176.600 -0.046 0.000 1.229 48 K CA 0.052 56.326 56.287 -0.022 0.000 1.155 48 K CB -0.513 31.974 32.500 -0.021 0.000 1.590 48 K HN -0.081 nan 8.250 nan 0.000 0.290 49 V N 2.915 122.808 119.914 -0.035 0.000 2.378 49 V HA 0.264 4.384 4.120 0.000 0.000 0.288 49 V C -0.618 175.411 176.094 -0.108 0.000 1.016 49 V CA -0.961 61.306 62.300 -0.056 0.000 0.840 49 V CB 1.427 33.276 31.823 0.044 0.000 0.994 49 V HN 0.841 nan 8.190 nan 0.000 0.431 50 E N 3.145 123.144 120.200 -0.335 0.000 2.349 50 E HA 0.550 4.900 4.350 0.000 0.000 0.265 50 E C -0.502 175.721 176.600 -0.629 0.000 1.064 50 E CA -0.411 55.687 56.400 -0.504 0.000 0.886 50 E CB 0.745 29.994 29.700 -0.752 0.000 1.036 50 E HN 0.931 nan 8.360 nan 0.000 0.413 51 H N -1.663 117.075 119.070 -0.552 0.000 2.856 51 H HA 0.526 5.082 4.556 0.000 0.000 0.355 51 H C -0.799 174.441 175.328 -0.148 0.000 1.079 51 H CA -0.872 54.830 56.048 -0.577 0.000 1.240 51 H CB 1.025 30.042 29.762 -1.242 0.000 1.701 51 H HN 0.468 nan 8.280 nan 0.000 0.527 52 S N 2.504 118.125 115.700 -0.131 0.000 2.661 52 S HA 0.174 4.644 4.470 0.000 0.000 0.265 52 S C -0.033 174.439 174.600 -0.214 0.000 1.225 52 S CA -0.789 57.323 58.200 -0.146 0.000 0.986 52 S CB 0.625 63.850 63.200 0.043 0.000 1.008 52 S HN 0.754 nan 8.310 nan 0.000 0.565 53 D N 0.152 120.483 120.400 -0.114 0.000 2.346 53 D HA 0.150 4.790 4.640 0.000 0.000 0.236 53 D C -0.244 176.074 176.300 0.030 0.000 1.259 53 D CA 0.069 54.049 54.000 -0.034 0.000 0.898 53 D CB 0.247 41.023 40.800 -0.040 0.000 1.178 53 D HN 0.524 nan 8.370 nan 0.000 0.457 54 L N 0.316 121.562 121.223 0.038 0.000 2.305 54 L HA 0.378 4.719 4.340 0.000 0.000 0.284 54 L C -0.199 176.638 176.870 -0.056 0.000 1.013 54 L CA 0.031 54.877 54.840 0.011 0.000 0.819 54 L CB 1.375 43.488 42.059 0.090 0.000 1.227 54 L HN 0.196 nan 8.230 nan 0.000 0.417 55 S N 2.751 118.276 115.700 -0.292 0.000 2.998 55 S HA 0.794 5.264 4.470 0.000 0.000 0.307 55 S C -1.060 173.395 174.600 -0.241 0.000 1.063 55 S CA -0.380 57.631 58.200 -0.316 0.000 0.895 55 S CB 1.152 64.065 63.200 -0.478 0.000 1.362 55 S HN 0.577 nan 8.310 nan 0.000 0.657 56 F N -0.194 119.698 119.950 -0.096 0.000 2.950 56 F HA 0.882 5.409 4.527 0.000 0.000 0.327 56 F C -0.212 175.753 175.800 0.275 0.000 1.197 56 F CA -0.823 57.217 58.000 0.065 0.000 0.954 56 F CB 0.655 39.626 39.000 -0.049 0.000 1.442 56 F HN 0.569 nan 8.300 nan 0.000 0.509 57 S N -0.954 115.012 115.700 0.444 0.000 2.851 57 S HA 0.416 4.886 4.470 0.000 0.000 0.317 57 S C -0.017 174.561 174.600 -0.038 0.000 1.144 57 S CA -0.584 57.715 58.200 0.165 0.000 0.862 57 S CB 1.535 64.771 63.200 0.060 0.000 1.259 57 S HN 0.563 nan 8.310 nan 0.000 0.564 58 K N 0.749 121.051 120.400 -0.163 0.000 2.585 58 K HA 0.020 4.340 4.320 0.000 0.000 0.194 58 K C 0.249 176.572 176.600 -0.461 0.000 1.037 58 K CA 1.333 57.423 56.287 -0.328 0.000 0.964 58 K CB -1.560 30.820 32.500 -0.200 0.000 0.787 58 K HN 0.804 nan 8.250 nan 0.000 0.488 59 D N -2.668 117.502 120.400 -0.383 0.000 2.500 59 D HA 0.004 4.645 4.640 0.000 0.000 0.217 59 D C -0.109 176.074 176.300 -0.195 0.000 1.159 59 D CA -0.617 53.217 54.000 -0.277 0.000 0.828 59 D CB -0.701 40.042 40.800 -0.095 0.000 1.039 59 D HN 0.448 nan 8.370 nan 0.000 0.512 60 W N 1.426 122.671 121.300 -0.092 0.000 5.158 60 W HA -0.201 4.459 4.660 0.000 0.000 0.393 60 W C -0.108 176.191 176.519 -0.367 0.000 1.508 60 W CA 0.240 57.390 57.345 -0.325 0.000 0.901 60 W CB -2.820 26.366 29.460 -0.457 0.000 2.676 60 W HN 0.215 nan 8.180 nan 0.000 1.392 61 S N 0.056 115.720 115.700 -0.060 0.000 2.530 61 S HA 0.755 5.226 4.470 0.000 0.000 0.322 61 S C -0.013 174.506 174.600 -0.136 0.000 1.085 61 S CA -1.057 57.062 58.200 -0.136 0.000 1.096 61 S CB 0.717 63.899 63.200 -0.030 0.000 0.988 61 S HN 0.126 nan 8.310 nan 0.000 0.466 62 F N 3.253 123.178 119.950 -0.043 0.000 2.545 62 F HA 0.389 4.916 4.527 0.001 0.000 0.348 62 F C 0.499 175.869 175.800 -0.717 0.000 1.163 62 F CA -0.160 57.658 58.000 -0.303 0.000 1.331 62 F CB 0.084 38.952 39.000 -0.219 0.000 1.138 62 F HN 0.740 nan 8.300 nan 0.000 0.602 63 Y N -0.339 119.818 120.300 -0.237 0.000 2.571 63 Y HA 0.809 5.360 4.550 0.000 0.000 0.341 63 Y C -1.896 174.098 175.900 0.158 0.000 1.076 63 Y CA -1.723 56.259 58.100 -0.196 0.000 1.029 63 Y CB 1.368 39.847 38.460 0.032 0.000 1.308 63 Y HN 0.591 nan 8.280 nan 0.000 0.461 64 L N 3.066 124.542 121.223 0.422 0.000 2.482 64 L HA 0.533 4.873 4.340 0.000 0.000 0.263 64 L C -1.936 175.275 176.870 0.569 0.000 0.957 64 L CA -1.130 53.986 54.840 0.459 0.000 0.836 64 L CB 2.288 44.654 42.059 0.510 0.000 1.324 64 L HN 0.792 nan 8.230 nan 0.000 0.406 65 L N 4.324 125.837 121.223 0.483 0.000 2.283 65 L HA 0.431 4.771 4.340 0.000 0.000 0.281 65 L C -1.319 175.777 176.870 0.378 0.000 1.033 65 L CA -0.010 55.111 54.840 0.469 0.000 0.848 65 L CB 0.496 42.763 42.059 0.345 0.000 1.226 65 L HN 0.341 nan 8.230 nan 0.000 0.429 66 Y N 5.707 126.188 120.300 0.302 0.000 2.327 66 Y HA 0.482 5.033 4.550 0.000 0.000 0.336 66 Y C -0.370 175.651 175.900 0.203 0.000 1.035 66 Y CA 0.224 58.445 58.100 0.201 0.000 1.165 66 Y CB 0.831 39.344 38.460 0.089 0.000 1.181 66 Y HN 0.607 nan 8.280 nan 0.000 0.494 67 Y N 0.432 120.826 120.300 0.158 0.000 2.571 67 Y HA 0.783 5.334 4.550 0.000 0.000 0.341 67 Y C -0.984 174.973 175.900 0.095 0.000 1.076 67 Y CA -1.229 56.946 58.100 0.125 0.000 1.029 67 Y CB 1.942 40.516 38.460 0.190 0.000 1.308 67 Y HN 0.476 nan 8.280 nan 0.000 0.461 68 T N 0.884 115.489 114.554 0.084 0.000 2.885 68 T HA 0.251 4.601 4.350 0.000 0.000 0.322 68 T C -1.790 172.564 174.700 -0.576 0.000 1.387 68 T CA -0.687 61.283 62.100 -0.217 0.000 1.041 68 T CB 1.660 70.421 68.868 -0.178 0.000 1.287 68 T HN 0.967 nan 8.240 nan 0.000 0.491 69 E N 2.183 121.831 120.200 -0.920 0.000 2.360 69 E HA 0.552 4.902 4.350 0.000 0.000 0.269 69 E C -0.840 175.670 176.600 -0.149 0.000 1.022 69 E CA -0.417 55.449 56.400 -0.890 0.000 0.887 69 E CB 0.363 29.658 29.700 -0.675 0.000 0.990 69 E HN 0.464 nan 8.360 nan 0.000 0.426 70 F N 0.143 119.919 119.950 -0.290 0.000 2.741 70 F HA 0.447 4.974 4.527 0.000 0.000 0.311 70 F C -1.595 174.164 175.800 -0.068 0.000 1.149 70 F CA -1.052 56.862 58.000 -0.142 0.000 0.930 70 F CB 1.350 40.237 39.000 -0.188 0.000 1.312 70 F HN 0.119 nan 8.300 nan 0.000 0.450 71 T N 3.123 117.518 114.554 -0.264 0.000 2.991 71 T HA 0.436 4.786 4.350 0.000 0.000 0.347 71 T C -2.852 171.781 174.700 -0.113 0.000 1.122 71 T CA -1.128 60.792 62.100 -0.301 0.000 1.062 71 T CB 0.779 69.590 68.868 -0.095 0.000 1.043 71 T HN 0.390 nan 8.240 nan 0.000 0.491 72 P HA 0.047 nan 4.420 nan 0.000 0.263 72 P C -0.430 176.997 177.300 0.211 0.000 1.162 72 P CA 0.423 63.624 63.100 0.170 0.000 0.758 72 P CB 0.286 32.061 31.700 0.125 0.000 0.773 73 T N 1.672 116.422 114.554 0.327 0.000 2.886 73 T HA 0.139 4.489 4.350 0.000 0.000 0.292 73 T C 0.954 175.768 174.700 0.190 0.000 1.012 73 T CA -0.315 61.909 62.100 0.205 0.000 0.982 73 T CB 1.875 70.845 68.868 0.170 0.000 1.018 73 T HN 0.259 nan 8.240 nan 0.000 0.451 74 E N 2.237 122.506 120.200 0.115 0.000 2.209 74 E HA -0.122 4.228 4.350 0.000 0.000 0.196 74 E C 2.163 178.804 176.600 0.069 0.000 0.993 74 E CA 2.012 58.461 56.400 0.081 0.000 0.819 74 E CB -0.076 29.654 29.700 0.050 0.000 0.745 74 E HN 0.713 nan 8.360 nan 0.000 0.477 75 K N 0.471 120.912 120.400 0.067 0.000 2.098 75 K HA 0.047 4.367 4.320 0.000 0.000 0.203 75 K C 0.750 177.372 176.600 0.037 0.000 1.051 75 K CA 1.212 57.524 56.287 0.041 0.000 0.957 75 K CB -0.857 31.660 32.500 0.029 0.000 0.738 75 K HN 0.242 nan 8.250 nan 0.000 0.447 76 D N 0.813 121.245 120.400 0.054 0.000 2.443 76 D HA 0.406 5.046 4.640 0.000 0.000 0.239 76 D C 0.100 176.385 176.300 -0.025 0.000 1.136 76 D CA 0.917 54.897 54.000 -0.033 0.000 0.879 76 D CB 0.988 41.742 40.800 -0.075 0.000 1.195 76 D HN 0.554 nan 8.370 nan 0.000 0.443 77 E N 1.865 121.979 120.200 -0.144 0.000 2.186 77 E HA 0.348 4.698 4.350 0.000 0.000 0.255 77 E C -1.339 175.199 176.600 -0.103 0.000 0.881 77 E CA -0.787 55.593 56.400 -0.034 0.000 0.752 77 E CB 0.253 29.944 29.700 -0.014 0.000 1.176 77 E HN 0.442 nan 8.360 nan 0.000 0.421 78 Y N 0.757 121.161 120.300 0.173 0.000 2.336 78 Y HA 0.590 5.140 4.550 0.000 0.000 0.335 78 Y C 0.761 176.748 175.900 0.144 0.000 1.046 78 Y CA -0.200 57.992 58.100 0.153 0.000 1.198 78 Y CB 1.962 40.550 38.460 0.212 0.000 1.182 78 Y HN 0.770 nan 8.280 nan 0.000 0.502 79 A N 2.296 125.218 122.820 0.170 0.000 2.475 79 A HA 0.685 5.005 4.320 0.000 0.000 0.301 79 A C -1.548 176.067 177.584 0.051 0.000 1.059 79 A CA -0.708 51.396 52.037 0.112 0.000 0.710 79 A CB 1.209 20.245 19.000 0.059 0.000 1.288 79 A HN 0.820 nan 8.150 nan 0.000 0.408 80 c N 1.977 120.598 118.600 0.034 0.000 2.417 80 c HA 0.886 5.456 4.570 0.000 0.000 0.324 80 c C -0.252 173.823 174.090 -0.025 0.000 1.240 80 c CA -0.489 55.830 56.329 -0.017 0.000 1.632 80 c CB 0.905 43.395 42.510 -0.033 0.000 2.241 80 c HN 0.892 nan 8.230 nan 0.000 0.499 81 R N 4.142 124.607 120.500 -0.059 0.000 2.686 81 R HA 0.825 5.165 4.340 0.000 0.000 0.283 81 R C -2.021 174.223 176.300 -0.093 0.000 0.978 81 R CA -0.285 55.780 56.100 -0.059 0.000 0.897 81 R CB 2.028 32.295 30.300 -0.055 0.000 1.192 81 R HN 0.624 nan 8.270 nan 0.000 0.457 82 V N 3.177 123.046 119.914 -0.074 0.000 2.841 82 V HA 0.433 4.553 4.120 0.000 0.000 0.310 82 V C -0.867 175.189 176.094 -0.064 0.000 1.090 82 V CA -0.973 61.273 62.300 -0.090 0.000 0.930 82 V CB 2.286 34.066 31.823 -0.073 0.000 1.014 82 V HN 0.737 nan 8.190 nan 0.000 0.425 83 N N 1.873 120.529 118.700 -0.073 0.000 2.519 83 N HA 0.372 5.113 4.740 0.000 0.000 0.286 83 N C -1.258 174.242 175.510 -0.017 0.000 1.079 83 N CA -0.405 52.620 53.050 -0.042 0.000 0.878 83 N CB 1.205 39.659 38.487 -0.054 0.000 1.375 83 N HN 0.917 nan 8.380 nan 0.000 0.514 84 H N 1.731 120.731 119.070 -0.115 0.000 2.710 84 H HA 0.281 4.837 4.556 0.000 0.000 0.361 84 H C 1.171 176.453 175.328 -0.077 0.000 1.175 84 H CA -0.636 55.332 56.048 -0.132 0.000 1.206 84 H CB 2.065 31.739 29.762 -0.147 0.000 1.750 84 H HN 0.305 nan 8.280 nan 0.000 0.553 85 V N 1.106 120.614 119.914 -0.676 0.000 2.720 85 V HA -0.151 3.970 4.120 0.000 0.000 0.256 85 V C 1.520 177.475 176.094 -0.232 0.000 1.082 85 V CA 2.116 64.168 62.300 -0.414 0.000 1.101 85 V CB -1.157 30.413 31.823 -0.421 0.000 0.693 85 V HN 0.807 nan 8.190 nan 0.000 0.479 86 T N -1.116 113.336 114.554 -0.169 0.000 3.312 86 T HA 0.463 4.813 4.350 0.000 0.000 0.251 86 T C 0.126 174.858 174.700 0.053 0.000 1.012 86 T CA -0.251 61.865 62.100 0.028 0.000 0.925 86 T CB -0.898 68.067 68.868 0.162 0.000 1.049 86 T HN 0.503 nan 8.240 nan 0.000 0.583 87 L N -0.237 120.995 121.223 0.016 0.000 2.341 87 L HA 0.525 4.865 4.340 0.000 0.000 0.267 87 L C 0.875 177.743 176.870 -0.002 0.000 1.009 87 L CA -1.036 53.816 54.840 0.020 0.000 0.819 87 L CB 2.105 44.181 42.059 0.028 0.000 1.323 87 L HN -0.029 nan 8.230 nan 0.000 0.425 88 S N -0.470 115.232 115.700 0.002 0.000 2.486 88 S HA 0.022 4.493 4.470 0.000 0.000 0.220 88 S C 0.211 174.805 174.600 -0.009 0.000 1.011 88 S CA 0.112 58.310 58.200 -0.005 0.000 0.921 88 S CB 0.099 63.300 63.200 0.000 0.000 0.785 88 S HN 0.705 nan 8.310 nan 0.000 0.517 89 Q N 0.775 120.571 119.800 -0.006 0.000 2.484 89 Q HA 0.469 4.809 4.340 0.000 0.000 0.285 89 Q C -3.358 172.634 176.000 -0.013 0.000 1.097 89 Q CA -2.521 53.276 55.803 -0.010 0.000 0.802 89 Q CB 1.446 30.181 28.738 -0.005 0.000 1.444 89 Q HN -0.110 nan 8.270 nan 0.000 0.429 90 P HA 0.045 nan 4.420 nan 0.000 0.279 90 P C -0.627 176.662 177.300 -0.017 0.000 1.318 90 P CA -0.128 62.957 63.100 -0.025 0.000 0.819 90 P CB 0.855 32.534 31.700 -0.034 0.000 0.927 91 K N 4.072 124.465 120.400 -0.011 0.000 2.270 91 K HA 0.342 4.662 4.320 0.000 0.000 0.276 91 K C -0.081 176.515 176.600 -0.008 0.000 1.023 91 K CA -0.307 55.978 56.287 -0.003 0.000 0.955 91 K CB -0.431 32.074 32.500 0.008 0.000 0.975 91 K HN 0.350 nan 8.250 nan 0.000 0.471 92 I N 2.453 123.023 120.570 0.000 0.000 2.498 92 I HA 0.461 4.631 4.170 0.000 0.000 0.290 92 I C -0.777 175.351 176.117 0.019 0.000 1.032 92 I CA -0.840 60.462 61.300 0.003 0.000 1.073 92 I CB 2.288 40.288 38.000 0.001 0.000 1.251 92 I HN 0.294 nan 8.210 nan 0.000 0.426 93 V N 3.786 123.717 119.914 0.028 0.000 2.577 93 V HA 0.444 4.564 4.120 0.000 0.000 0.303 93 V C -0.037 176.104 176.094 0.077 0.000 1.042 93 V CA -0.915 61.416 62.300 0.051 0.000 0.872 93 V CB 1.698 33.556 31.823 0.058 0.000 0.998 93 V HN 0.570 nan 8.190 nan 0.000 0.423 94 K N 2.598 123.052 120.400 0.089 0.000 2.249 94 K HA 0.265 4.586 4.320 0.000 0.000 0.280 94 K C -0.564 176.157 176.600 0.203 0.000 1.033 94 K CA -0.670 55.693 56.287 0.126 0.000 0.946 94 K CB 1.325 33.876 32.500 0.085 0.000 1.005 94 K HN 0.702 nan 8.250 nan 0.000 0.469 95 W N 2.964 124.297 121.300 0.056 0.000 2.253 95 W HA 0.196 4.856 4.660 0.000 0.000 0.322 95 W C -0.058 176.510 176.519 0.082 0.000 1.342 95 W CA -0.762 56.621 57.345 0.064 0.000 1.218 95 W CB 0.159 29.650 29.460 0.052 0.000 1.205 95 W HN 0.758 nan 8.180 nan 0.000 0.551 96 D N 5.534 125.776 120.400 -0.264 0.000 2.381 96 D HA 0.288 4.928 4.640 0.000 0.000 0.235 96 D C -0.081 175.689 176.300 -0.884 0.000 1.068 96 D CA -0.695 53.009 54.000 -0.494 0.000 0.832 96 D CB 0.800 41.504 40.800 -0.160 0.000 1.101 96 D HN 0.470 nan 8.370 nan 0.000 0.515 97 R N 3.022 122.803 120.500 -1.199 0.000 2.679 97 R HA 0.258 4.598 4.340 0.000 0.000 0.268 97 R C -0.656 175.528 176.300 -0.192 0.000 1.044 97 R CA -0.369 55.300 56.100 -0.718 0.000 1.105 97 R CB 0.226 30.146 30.300 -0.633 0.000 0.989 97 R HN 0.370 nan 8.270 nan 0.000 0.447 98 D N 0.693 121.112 120.400 0.031 0.000 2.872 98 D HA -0.159 4.481 4.640 0.000 0.000 0.248 98 D C -0.792 175.551 176.300 0.072 0.000 1.104 98 D CA 1.437 55.472 54.000 0.057 0.000 0.784 98 D CB -0.648 40.158 40.800 0.011 0.000 1.036 98 D HN 0.640 nan 8.370 nan 0.000 0.426 99 M N 0.000 119.700 119.600 0.166 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.411 55.300 0.186 0.000 0.988 99 M CB 0.000 32.711 32.600 0.184 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411