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 2zhn_1_A DATA FIRST_RESID 3 DATA SEQUENCE FSGSQAPYLS PAVPFSGTIQ GGLQDGLQIT VNGTVLSSSG TRFAVNFQTG DATA SEQUENCE FSGNDIAFHF NPRFEDGGYV VCNTRQNGSW GPEERKTHMP FQKGMPFDLC DATA SEQUENCE FLVQSSDFKV MVNGILFVQY FHRVPFHRVD TISVNGSVQL SYISF 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.780 175.800 -0.033 0.000 0.967 3 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 3 F CB 0.000 38.946 39.000 -0.091 0.000 1.145 4 S N -0.652 115.148 115.700 0.167 0.000 2.960 4 S HA 0.471 4.943 4.470 0.003 0.000 0.256 4 S C 0.328 174.992 174.600 0.107 0.000 1.017 4 S CA -0.015 58.246 58.200 0.102 0.000 1.144 4 S CB 0.275 63.508 63.200 0.054 0.000 1.109 4 S HN 0.993 nan 8.310 nan 0.000 0.638 5 G N 1.280 110.167 108.800 0.145 0.000 2.494 5 G HA2 0.495 4.457 3.960 0.003 0.000 0.270 5 G HA3 0.495 4.457 3.960 0.003 0.000 0.270 5 G C 0.313 175.272 174.900 0.098 0.000 1.423 5 G CA -0.117 45.066 45.100 0.138 0.000 1.055 5 G HN 0.340 nan 8.290 nan 0.000 0.536 6 S N -1.355 114.400 115.700 0.092 0.000 2.666 6 S HA 0.203 4.675 4.470 0.003 0.000 0.239 6 S C 0.398 174.992 174.600 -0.010 0.000 1.031 6 S CA -0.185 58.038 58.200 0.040 0.000 1.015 6 S CB 0.448 63.670 63.200 0.037 0.000 0.981 6 S HN 0.591 nan 8.310 nan 0.000 0.547 7 Q N 1.621 121.409 119.800 -0.019 0.000 2.340 7 Q HA 0.723 5.065 4.340 0.003 0.000 0.268 7 Q C -0.690 175.264 176.000 -0.076 0.000 1.031 7 Q CA -0.674 55.039 55.803 -0.150 0.000 0.804 7 Q CB 1.590 30.038 28.738 -0.484 0.000 1.286 7 Q HN 0.272 nan 8.270 nan 0.000 0.448 8 A N 5.394 128.129 122.820 -0.141 0.000 2.561 8 A HA 0.285 4.607 4.320 0.003 0.000 0.234 8 A C -2.146 175.305 177.584 -0.223 0.000 1.055 8 A CA -0.738 51.196 52.037 -0.172 0.000 0.756 8 A CB -0.374 18.523 19.000 -0.171 0.000 0.986 8 A HN 0.642 nan 8.150 nan 0.000 0.505 9 P HA 0.128 nan 4.420 nan 0.000 0.274 9 P C -1.164 175.967 177.300 -0.281 0.000 1.231 9 P CA 0.106 62.992 63.100 -0.356 0.000 0.790 9 P CB 0.265 31.387 31.700 -0.964 0.000 0.951 10 Y N 1.263 121.570 120.300 0.012 0.000 2.504 10 Y HA 0.224 4.776 4.550 0.003 0.000 0.351 10 Y C 0.840 176.692 175.900 -0.079 0.000 0.988 10 Y CA 0.025 58.111 58.100 -0.024 0.000 1.239 10 Y CB -0.210 38.189 38.460 -0.102 0.000 1.128 10 Y HN 0.079 nan 8.280 nan 0.000 0.525 11 L N 2.590 123.858 121.223 0.074 0.000 2.326 11 L HA 0.240 4.582 4.340 0.003 0.000 0.278 11 L C 0.845 177.754 176.870 0.064 0.000 1.092 11 L CA -0.655 54.224 54.840 0.064 0.000 0.810 11 L CB 0.920 42.998 42.059 0.032 0.000 1.153 11 L HN 0.676 nan 8.230 nan 0.000 0.439 12 S N 1.488 117.224 115.700 0.058 0.000 3.410 12 S HA -0.110 4.362 4.470 0.003 0.000 0.369 12 S C -2.021 172.576 174.600 -0.004 0.000 0.961 12 S CA -0.212 58.000 58.200 0.020 0.000 1.248 12 S CB -1.705 61.515 63.200 0.032 0.000 0.914 12 S HN 0.531 nan 8.310 nan 0.000 0.497 13 P HA 0.454 nan 4.420 nan 0.000 0.276 13 P C -0.050 177.236 177.300 -0.024 0.000 1.230 13 P CA -0.228 62.812 63.100 -0.101 0.000 0.776 13 P CB 0.757 32.110 31.700 -0.577 0.000 0.888 14 A N 3.661 126.530 122.820 0.082 0.000 2.425 14 A HA 0.353 4.675 4.320 0.003 0.000 0.249 14 A C 0.084 177.739 177.584 0.119 0.000 1.084 14 A CA -0.324 51.760 52.037 0.079 0.000 0.781 14 A CB 0.102 19.148 19.000 0.078 0.000 1.019 14 A HN 0.409 nan 8.150 nan 0.000 0.490 15 V N 4.984 124.940 119.914 0.071 0.000 2.398 15 V HA 0.389 4.511 4.120 0.003 0.000 0.286 15 V C -1.728 174.403 176.094 0.061 0.000 1.026 15 V CA -1.095 61.252 62.300 0.079 0.000 0.868 15 V CB 1.138 32.983 31.823 0.037 0.000 0.982 15 V HN 0.964 nan 8.190 nan 0.000 0.443 16 P HA 0.351 nan 4.420 nan 0.000 0.275 16 P C -1.186 176.191 177.300 0.128 0.000 1.227 16 P CA -0.180 62.972 63.100 0.087 0.000 0.781 16 P CB 0.781 32.513 31.700 0.054 0.000 0.906 17 F N 1.301 121.239 119.950 -0.020 0.000 2.520 17 F HA 0.525 5.054 4.527 0.003 0.000 0.322 17 F C -0.799 174.978 175.800 -0.038 0.000 1.103 17 F CA -0.229 57.745 58.000 -0.044 0.000 0.926 17 F CB 2.007 40.960 39.000 -0.078 0.000 1.154 17 F HN 0.241 nan 8.300 nan 0.000 0.453 18 S N 2.889 118.039 115.700 -0.918 0.000 2.571 18 S HA 0.841 5.313 4.470 0.003 0.000 0.284 18 S C -0.567 173.452 174.600 -0.967 0.000 1.128 18 S CA -0.663 57.128 58.200 -0.681 0.000 0.970 18 S CB 1.625 64.768 63.200 -0.094 0.000 1.039 18 S HN 1.089 nan 8.310 nan 0.000 0.485 19 G N 1.022 109.422 108.800 -0.666 0.000 2.718 19 G HA2 0.569 4.531 3.960 0.003 0.000 0.295 19 G HA3 0.569 4.531 3.960 0.003 0.000 0.295 19 G C -0.873 174.082 174.900 0.092 0.000 1.421 19 G CA -0.540 44.396 45.100 -0.273 0.000 0.902 19 G HN 0.516 nan 8.290 nan 0.000 0.501 20 T N 1.195 115.920 114.554 0.286 0.000 2.940 20 T HA 0.229 4.581 4.350 0.003 0.000 0.309 20 T C 0.580 175.426 174.700 0.244 0.000 1.056 20 T CA 0.550 62.783 62.100 0.222 0.000 1.137 20 T CB 0.383 69.394 68.868 0.240 0.000 0.976 20 T HN 0.273 nan 8.240 nan 0.000 0.547 21 I N 3.689 124.346 120.570 0.145 0.000 2.291 21 I HA 0.154 4.326 4.170 0.003 0.000 0.290 21 I C 0.756 176.858 176.117 -0.024 0.000 1.050 21 I CA -0.512 60.820 61.300 0.054 0.000 1.245 21 I CB 0.724 38.862 38.000 0.230 0.000 1.405 21 I HN 0.525 nan 8.210 nan 0.000 0.478 22 Q N 4.618 124.327 119.800 -0.152 0.000 2.274 22 Q HA 0.170 4.512 4.340 0.003 0.000 0.280 22 Q C 1.289 177.262 176.000 -0.045 0.000 1.047 22 Q CA 0.917 56.666 55.803 -0.090 0.000 0.907 22 Q CB 0.587 29.242 28.738 -0.139 0.000 1.171 22 Q HN 1.000 nan 8.270 nan 0.000 0.381 23 G N 2.053 110.852 108.800 -0.002 0.000 2.179 23 G HA2 -0.240 3.722 3.960 0.003 0.000 0.260 23 G HA3 -0.240 3.722 3.960 0.003 0.000 0.260 23 G C 0.520 175.455 174.900 0.058 0.000 0.977 23 G CA 0.017 45.129 45.100 0.019 0.000 0.641 23 G HN 1.386 nan 8.290 nan 0.000 0.533 24 G N -1.153 107.696 108.800 0.082 0.000 2.829 24 G HA2 0.025 3.987 3.960 0.003 0.000 0.628 24 G HA3 0.025 3.987 3.960 0.003 0.000 0.628 24 G C 0.022 175.045 174.900 0.205 0.000 1.412 24 G CA -0.282 44.904 45.100 0.144 0.000 0.864 24 G HN 1.265 nan 8.290 nan 0.000 0.544 25 L N 0.928 122.315 121.223 0.274 0.000 2.485 25 L HA 0.291 4.633 4.340 0.003 0.000 0.275 25 L C 0.624 177.725 176.870 0.385 0.000 1.207 25 L CA 0.159 55.172 54.840 0.287 0.000 0.855 25 L CB 0.559 42.786 42.059 0.280 0.000 1.114 25 L HN 0.571 nan 8.230 nan 0.000 0.485 26 Q N 1.618 121.562 119.800 0.241 0.000 2.389 26 Q HA 0.232 4.574 4.340 0.003 0.000 0.277 26 Q C -1.164 174.856 176.000 0.032 0.000 1.082 26 Q CA -0.919 55.069 55.803 0.308 0.000 0.810 26 Q CB 2.289 31.157 28.738 0.216 0.000 1.374 26 Q HN 0.455 nan 8.270 nan 0.000 0.422 27 D N 0.003 120.456 120.400 0.089 0.000 2.487 27 D HA 0.212 4.854 4.640 0.003 0.000 0.243 27 D C 1.061 177.334 176.300 -0.045 0.000 1.154 27 D CA 2.186 56.118 54.000 -0.114 0.000 0.876 27 D CB 0.398 41.243 40.800 0.075 0.000 1.161 27 D HN 0.755 nan 8.370 nan 0.000 0.478 28 G N 2.727 111.468 108.800 -0.097 0.000 2.213 28 G HA2 -0.262 3.700 3.960 0.003 0.000 0.236 28 G HA3 -0.262 3.700 3.960 0.003 0.000 0.236 28 G C 0.297 175.198 174.900 0.002 0.000 0.991 28 G CA 0.202 45.284 45.100 -0.031 0.000 0.629 28 G HN 0.612 nan 8.290 nan 0.000 0.517 29 L N 1.286 122.510 121.223 0.003 0.000 2.416 29 L HA 0.679 5.021 4.340 0.003 0.000 0.272 29 L C 0.337 177.265 176.870 0.097 0.000 1.161 29 L CA 0.173 55.061 54.840 0.080 0.000 0.845 29 L CB 1.207 43.338 42.059 0.120 0.000 1.119 29 L HN 0.345 nan 8.230 nan 0.000 0.464 30 Q N 3.850 123.742 119.800 0.153 0.000 2.333 30 Q HA 0.608 4.950 4.340 0.003 0.000 0.268 30 Q C -1.569 174.561 176.000 0.217 0.000 1.007 30 Q CA -0.548 55.355 55.803 0.167 0.000 0.810 30 Q CB 1.298 30.112 28.738 0.126 0.000 1.264 30 Q HN 0.654 nan 8.270 nan 0.000 0.452 31 I N 2.625 123.357 120.570 0.269 0.000 2.389 31 I HA 0.348 4.520 4.170 0.003 0.000 0.288 31 I C -0.405 175.873 176.117 0.268 0.000 0.999 31 I CA -0.218 61.214 61.300 0.221 0.000 1.129 31 I CB 2.227 40.466 38.000 0.398 0.000 1.288 31 I HN 0.442 nan 8.210 nan 0.000 0.444 32 T N 5.468 120.095 114.554 0.121 0.000 2.794 32 T HA 0.590 4.942 4.350 0.003 0.000 0.280 32 T C -0.353 174.407 174.700 0.100 0.000 0.987 32 T CA -0.517 61.678 62.100 0.157 0.000 0.993 32 T CB 1.550 70.534 68.868 0.193 0.000 0.939 32 T HN 0.199 nan 8.240 nan 0.000 0.449 33 V N 4.893 124.886 119.914 0.132 0.000 2.350 33 V HA 0.463 4.585 4.120 0.003 0.000 0.285 33 V C -0.023 176.029 176.094 -0.069 0.000 1.014 33 V CA -0.945 61.395 62.300 0.067 0.000 0.831 33 V CB 1.213 33.195 31.823 0.264 0.000 1.000 33 V HN 0.788 nan 8.190 nan 0.000 0.433 34 N N 3.523 121.936 118.700 -0.478 0.000 2.354 34 N HA 0.770 5.512 4.740 0.003 0.000 0.287 34 N C -0.152 174.845 175.510 -0.856 0.000 1.016 34 N CA 0.342 52.924 53.050 -0.780 0.000 0.871 34 N CB 2.586 40.343 38.487 -1.217 0.000 1.299 34 N HN 0.817 nan 8.380 nan 0.000 0.482 35 G N 0.986 109.041 108.800 -1.242 0.000 2.510 35 G HA2 0.373 4.335 3.960 0.003 0.000 0.277 35 G HA3 0.373 4.335 3.960 0.003 0.000 0.277 35 G C -1.718 172.602 174.900 -0.968 0.000 1.223 35 G CA -0.251 44.283 45.100 -0.943 0.000 0.887 35 G HN 0.396 nan 8.290 nan 0.000 0.485 36 T N 0.123 114.408 114.554 -0.449 0.000 2.952 36 T HA 0.536 4.888 4.350 0.003 0.000 0.305 36 T C -0.523 174.218 174.700 0.069 0.000 1.064 36 T CA -0.318 61.716 62.100 -0.110 0.000 1.008 36 T CB 1.974 70.778 68.868 -0.105 0.000 1.078 36 T HN 0.552 nan 8.240 nan 0.000 0.459 37 V N 4.354 124.356 119.914 0.147 0.000 2.555 37 V HA 0.245 4.367 4.120 0.003 0.000 0.286 37 V C 0.561 176.602 176.094 -0.088 0.000 1.044 37 V CA -0.521 61.754 62.300 -0.043 0.000 1.026 37 V CB 0.284 32.081 31.823 -0.043 0.000 0.981 37 V HN 0.682 nan 8.190 nan 0.000 0.480 38 L N 3.795 124.949 121.223 -0.115 0.000 2.452 38 L HA 0.192 4.534 4.340 0.003 0.000 0.267 38 L C 1.471 178.256 176.870 -0.140 0.000 1.188 38 L CA 0.117 54.896 54.840 -0.102 0.000 0.821 38 L CB 0.632 42.644 42.059 -0.078 0.000 1.102 38 L HN 0.706 nan 8.230 nan 0.000 0.470 39 S N -0.291 115.342 115.700 -0.111 0.000 2.387 39 S HA -0.069 4.403 4.470 0.003 0.000 0.221 39 S C 1.102 175.636 174.600 -0.110 0.000 1.041 39 S CA 0.748 58.875 58.200 -0.122 0.000 0.959 39 S CB 0.210 63.360 63.200 -0.083 0.000 0.843 39 S HN 0.659 nan 8.310 nan 0.000 0.488 40 S N 0.816 116.470 115.700 -0.076 0.000 2.740 40 S HA 0.383 4.855 4.470 0.003 0.000 0.244 40 S C -0.353 174.221 174.600 -0.043 0.000 1.101 40 S CA -0.483 57.682 58.200 -0.057 0.000 1.123 40 S CB 0.034 63.209 63.200 -0.042 0.000 1.012 40 S HN 0.146 nan 8.310 nan 0.000 0.491 41 S N 1.214 116.886 115.700 -0.047 0.000 2.740 41 S HA 0.642 5.114 4.470 0.003 0.000 0.244 41 S C 0.222 174.812 174.600 -0.017 0.000 1.101 41 S CA -0.105 58.077 58.200 -0.029 0.000 1.123 41 S CB 0.718 63.900 63.200 -0.030 0.000 1.012 41 S HN 1.020 nan 8.310 nan 0.000 0.491 42 G N 1.332 110.123 108.800 -0.014 0.000 2.479 42 G HA2 -0.069 3.893 3.960 0.003 0.000 0.686 42 G HA3 -0.069 3.893 3.960 0.003 0.000 0.686 42 G C 0.125 175.038 174.900 0.022 0.000 1.295 42 G CA -0.178 44.927 45.100 0.008 0.000 0.922 42 G HN 0.482 nan 8.290 nan 0.000 0.582 43 T N -2.491 112.099 114.554 0.059 0.000 3.085 43 T HA 0.565 4.917 4.350 0.003 0.000 0.264 43 T C 0.730 175.552 174.700 0.204 0.000 1.019 43 T CA 0.474 62.651 62.100 0.128 0.000 0.910 43 T CB 0.218 69.138 68.868 0.085 0.000 1.059 43 T HN 0.745 nan 8.240 nan 0.000 0.542 44 R N 0.395 120.976 120.500 0.135 0.000 2.707 44 R HA 0.699 5.041 4.340 0.003 0.000 0.272 44 R C -1.639 174.729 176.300 0.113 0.000 1.011 44 R CA -0.984 55.128 56.100 0.020 0.000 0.893 44 R CB 1.911 32.153 30.300 -0.097 0.000 1.233 44 R HN 0.363 nan 8.270 nan 0.000 0.464 45 F N -0.910 118.935 119.950 -0.176 0.000 2.664 45 F HA 0.947 5.476 4.527 0.003 0.000 0.317 45 F C -1.621 174.018 175.800 -0.268 0.000 1.108 45 F CA -1.152 56.738 58.000 -0.183 0.000 0.957 45 F CB 1.822 40.716 39.000 -0.178 0.000 1.365 45 F HN 0.623 nan 8.300 nan 0.000 0.475 46 A N 1.038 123.817 122.820 -0.069 0.000 2.549 46 A HA 0.747 5.069 4.320 0.003 0.000 0.297 46 A C -2.116 175.447 177.584 -0.034 0.000 1.061 46 A CA -0.826 51.063 52.037 -0.247 0.000 0.690 46 A CB 1.677 20.546 19.000 -0.218 0.000 1.287 46 A HN 0.926 nan 8.150 nan 0.000 0.402 47 V N 2.716 122.569 119.914 -0.103 0.000 2.417 47 V HA 0.450 4.572 4.120 0.003 0.000 0.291 47 V C -0.754 175.129 176.094 -0.352 0.000 1.024 47 V CA -0.869 61.325 62.300 -0.176 0.000 0.861 47 V CB 1.649 33.395 31.823 -0.129 0.000 0.985 47 V HN 0.812 nan 8.190 nan 0.000 0.436 48 N N 3.659 122.148 118.700 -0.351 0.000 2.372 48 N HA 0.534 5.276 4.740 0.003 0.000 0.285 48 N C -1.205 174.030 175.510 -0.459 0.000 1.008 48 N CA -0.319 52.579 53.050 -0.253 0.000 0.880 48 N CB 1.905 40.373 38.487 -0.032 0.000 1.239 48 N HN 0.446 nan 8.380 nan 0.000 0.484 49 F N 1.962 121.837 119.950 -0.126 0.000 2.361 49 F HA 0.290 4.818 4.527 0.003 0.000 0.364 49 F C 0.901 176.736 175.800 0.059 0.000 1.120 49 F CA -0.567 57.426 58.000 -0.012 0.000 1.102 49 F CB 0.911 39.939 39.000 0.047 0.000 1.183 49 F HN 0.299 nan 8.300 nan 0.000 0.476 50 Q N 0.652 120.532 119.800 0.134 0.000 2.544 50 Q HA 0.625 4.967 4.340 0.003 0.000 0.291 50 Q C -1.384 174.631 176.000 0.024 0.000 1.068 50 Q CA -1.155 54.682 55.803 0.056 0.000 0.785 50 Q CB 2.046 30.760 28.738 -0.041 0.000 1.481 50 Q HN 0.332 nan 8.270 nan 0.000 0.430 51 T N 1.477 116.035 114.554 0.006 0.000 2.753 51 T HA 0.590 4.942 4.350 0.003 0.000 0.297 51 T C 0.258 174.927 174.700 -0.052 0.000 0.981 51 T CA 0.536 62.634 62.100 -0.004 0.000 0.956 51 T CB 0.390 69.272 68.868 0.024 0.000 0.936 51 T HN 1.002 nan 8.240 nan 0.000 0.463 52 G N 2.468 111.208 108.800 -0.101 0.000 2.750 52 G HA2 -0.221 3.741 3.960 0.003 0.000 0.228 52 G HA3 -0.221 3.741 3.960 0.003 0.000 0.228 52 G C 0.026 174.777 174.900 -0.247 0.000 1.367 52 G CA -0.396 44.645 45.100 -0.098 0.000 0.871 52 G HN 0.618 nan 8.290 nan 0.000 0.560 53 F N 1.281 121.216 119.950 -0.025 0.000 2.695 53 F HA 0.232 4.762 4.527 0.004 0.000 0.303 53 F C 2.647 178.422 175.800 -0.043 0.000 1.091 53 F CA 0.980 58.953 58.000 -0.045 0.000 1.300 53 F CB 0.619 39.583 39.000 -0.059 0.000 1.071 53 F HN 0.580 nan 8.300 nan 0.000 0.578 54 S N -0.147 115.603 115.700 0.083 0.000 2.383 54 S HA 0.075 4.547 4.470 0.003 0.000 0.227 54 S C 2.109 176.708 174.600 -0.003 0.000 1.026 54 S CA 1.147 59.369 58.200 0.036 0.000 0.981 54 S CB -0.480 62.727 63.200 0.012 0.000 0.818 54 S HN 0.539 nan 8.310 nan 0.000 0.472 55 G N 1.155 109.934 108.800 -0.035 0.000 2.176 55 G HA2 -0.291 3.671 3.960 0.003 0.000 0.253 55 G HA3 -0.291 3.671 3.960 0.003 0.000 0.253 55 G C 0.537 175.362 174.900 -0.125 0.000 0.979 55 G CA 0.408 45.470 45.100 -0.063 0.000 0.641 55 G HN 0.613 nan 8.290 nan 0.000 0.530 56 N N 0.455 119.085 118.700 -0.117 0.000 2.422 56 N HA 0.147 4.889 4.740 0.003 0.000 0.181 56 N C -0.230 175.168 175.510 -0.187 0.000 1.080 56 N CA 0.542 53.491 53.050 -0.168 0.000 0.893 56 N CB 0.302 38.722 38.487 -0.111 0.000 0.973 56 N HN 0.356 nan 8.380 nan 0.000 0.456 57 D N 0.997 121.321 120.400 -0.127 0.000 2.420 57 D HA 0.259 4.901 4.640 0.003 0.000 0.255 57 D C -0.797 175.474 176.300 -0.048 0.000 1.185 57 D CA -0.130 53.818 54.000 -0.086 0.000 0.904 57 D CB 1.456 42.234 40.800 -0.035 0.000 1.102 57 D HN 0.063 nan 8.370 nan 0.000 0.534 58 I N 1.898 122.430 120.570 -0.063 0.000 2.390 58 I HA 0.218 4.390 4.170 0.003 0.000 0.283 58 I C 1.385 177.606 176.117 0.174 0.000 1.016 58 I CA -0.451 60.874 61.300 0.041 0.000 1.151 58 I CB 1.925 39.928 38.000 0.005 0.000 1.293 58 I HN 0.294 nan 8.210 nan 0.000 0.458 59 A N 6.623 129.604 122.820 0.268 0.000 1.933 59 A HA -0.064 4.258 4.320 0.003 0.000 0.218 59 A C 0.549 178.459 177.584 0.544 0.000 1.175 59 A CA 1.580 53.853 52.037 0.394 0.000 0.628 59 A CB 0.113 19.384 19.000 0.452 0.000 0.814 59 A HN 0.551 nan 8.150 nan 0.000 0.444 60 F N -0.473 119.617 119.950 0.233 0.000 2.653 60 F HA 0.490 5.019 4.527 0.003 0.000 0.327 60 F C -1.157 174.690 175.800 0.078 0.000 1.195 60 F CA -1.940 56.068 58.000 0.013 0.000 0.993 60 F CB 0.809 39.539 39.000 -0.450 0.000 1.259 60 F HN 0.222 nan 8.300 nan 0.000 0.478 61 H N 6.465 125.547 119.070 0.019 0.000 2.541 61 H HA 0.482 5.040 4.556 0.003 0.000 0.316 61 H C -1.891 173.235 175.328 -0.337 0.000 1.043 61 H CA -0.582 55.397 56.048 -0.115 0.000 1.232 61 H CB 0.897 30.788 29.762 0.216 0.000 1.406 61 H HN 0.469 nan 8.280 nan 0.000 0.469 62 F N 5.700 125.111 119.950 -0.898 0.000 2.375 62 F HA 0.344 4.872 4.527 0.002 0.000 0.361 62 F C -1.013 174.335 175.800 -0.753 0.000 1.117 62 F CA -0.789 56.771 58.000 -0.733 0.000 1.037 62 F CB 0.784 39.431 39.000 -0.589 0.000 1.192 62 F HN 0.654 nan 8.300 nan 0.000 0.452 63 N N 7.594 125.574 118.700 -1.201 0.000 2.727 63 N HA 0.430 5.172 4.740 0.003 0.000 0.252 63 N C -3.191 171.673 175.510 -1.076 0.000 1.283 63 N CA -2.194 50.194 53.050 -1.103 0.000 0.782 63 N CB 1.293 39.170 38.487 -1.017 0.000 1.199 63 N HN 0.115 nan 8.380 nan 0.000 0.520 64 P HA 0.177 nan 4.420 nan 0.000 0.267 64 P C -0.862 175.834 177.300 -1.006 0.000 1.205 64 P CA 0.215 62.603 63.100 -1.187 0.000 0.765 64 P CB 0.524 31.369 31.700 -1.425 0.000 0.828 65 R N 2.949 122.865 120.500 -0.974 0.000 2.451 65 R HA 0.358 4.700 4.340 0.003 0.000 0.307 65 R C -0.629 175.273 176.300 -0.662 0.000 0.965 65 R CA -0.543 55.095 56.100 -0.771 0.000 0.865 65 R CB 0.889 30.629 30.300 -0.933 0.000 1.174 65 R HN 0.390 nan 8.270 nan 0.000 0.455 66 F N 2.513 122.342 119.950 -0.203 0.000 2.669 66 F HA 0.211 4.740 4.527 0.003 0.000 0.353 66 F C 0.248 176.021 175.800 -0.045 0.000 1.192 66 F CA 0.095 58.042 58.000 -0.088 0.000 1.317 66 F CB 0.113 39.087 39.000 -0.043 0.000 1.652 66 F HN 0.309 nan 8.300 nan 0.000 0.608 67 E N -0.419 119.816 120.200 0.059 0.000 2.390 67 E HA 0.192 4.544 4.350 0.003 0.000 0.277 67 E C -0.753 175.971 176.600 0.207 0.000 0.939 67 E CA -1.014 55.457 56.400 0.118 0.000 0.769 67 E CB 1.608 31.369 29.700 0.101 0.000 1.251 67 E HN 0.130 nan 8.360 nan 0.000 0.450 68 D N 1.045 121.532 120.400 0.145 0.000 2.751 68 D HA -0.234 4.408 4.640 0.003 0.000 0.233 68 D C 0.785 177.137 176.300 0.086 0.000 1.149 68 D CA 1.703 55.761 54.000 0.096 0.000 0.682 68 D CB -1.049 39.784 40.800 0.056 0.000 1.068 68 D HN 0.990 nan 8.370 nan 0.000 0.429 69 G N -1.047 107.807 108.800 0.090 0.000 2.234 69 G HA2 0.071 4.033 3.960 0.003 0.000 0.235 69 G HA3 0.071 4.033 3.960 0.003 0.000 0.235 69 G C 0.637 175.592 174.900 0.090 0.000 0.997 69 G CA 0.639 45.781 45.100 0.070 0.000 0.623 69 G HN 1.600 nan 8.290 nan 0.000 0.514 70 G N -0.917 107.961 108.800 0.129 0.000 3.421 70 G HA2 0.522 4.484 3.960 0.003 0.000 0.686 70 G HA3 0.522 4.484 3.960 0.003 0.000 0.686 70 G C -0.441 174.517 174.900 0.098 0.000 1.056 70 G CA 0.248 45.369 45.100 0.034 0.000 0.891 70 G HN 2.253 nan 8.290 nan 0.000 0.514 71 Y N -1.341 118.857 120.300 -0.170 0.000 2.689 71 Y HA 0.794 5.346 4.550 0.003 0.000 0.333 71 Y C -0.766 175.016 175.900 -0.197 0.000 1.208 71 Y CA -1.688 56.340 58.100 -0.122 0.000 1.055 71 Y CB 1.200 39.600 38.460 -0.100 0.000 1.304 71 Y HN 0.782 nan 8.280 nan 0.000 0.455 72 V N 2.422 122.306 119.914 -0.051 0.000 2.531 72 V HA 0.514 4.636 4.120 0.003 0.000 0.301 72 V C -0.659 175.357 176.094 -0.130 0.000 1.034 72 V CA -0.906 61.230 62.300 -0.273 0.000 0.865 72 V CB 1.502 33.243 31.823 -0.136 0.000 0.995 72 V HN 0.726 nan 8.190 nan 0.000 0.424 73 V N 3.481 123.217 119.914 -0.296 0.000 2.465 73 V HA 0.366 4.488 4.120 0.003 0.000 0.279 73 V C -0.041 175.955 176.094 -0.163 0.000 1.045 73 V CA -0.237 61.982 62.300 -0.135 0.000 0.938 73 V CB 1.428 33.160 31.823 -0.151 0.000 0.986 73 V HN 1.007 nan 8.190 nan 0.000 0.467 74 C N 5.236 124.563 119.300 0.046 0.000 2.369 74 C HA 0.752 5.214 4.460 0.003 0.000 0.322 74 C C 0.168 175.277 174.990 0.198 0.000 1.258 74 C CA -0.609 58.480 59.018 0.120 0.000 1.487 74 C CB 0.766 28.664 27.740 0.264 0.000 2.165 74 C HN 0.956 nan 8.230 nan 0.000 0.483 75 N N 0.309 119.136 118.700 0.213 0.000 3.020 75 N HA 0.586 5.328 4.740 0.003 0.000 0.248 75 N C -1.487 174.364 175.510 0.569 0.000 1.480 75 N CA -0.194 53.115 53.050 0.431 0.000 0.874 75 N CB 2.278 40.971 38.487 0.342 0.000 1.433 75 N HN 0.575 nan 8.380 nan 0.000 0.530 76 T N 0.753 115.673 114.554 0.611 0.000 2.861 76 T HA 0.477 4.829 4.350 0.003 0.000 0.287 76 T C -0.686 174.203 174.700 0.314 0.000 1.003 76 T CA -0.529 61.859 62.100 0.481 0.000 0.977 76 T CB 1.468 70.597 68.868 0.435 0.000 0.996 76 T HN 0.364 nan 8.240 nan 0.000 0.448 77 R N 2.285 122.770 120.500 -0.026 0.000 2.387 77 R HA 0.473 4.815 4.340 0.003 0.000 0.314 77 R C -0.988 175.195 176.300 -0.196 0.000 0.958 77 R CA -0.532 55.316 56.100 -0.420 0.000 0.846 77 R CB 0.856 30.451 30.300 -1.175 0.000 1.147 77 R HN 0.633 nan 8.270 nan 0.000 0.447 78 Q N 2.724 122.443 119.800 -0.136 0.000 2.337 78 Q HA 0.195 4.536 4.340 0.003 0.000 0.270 78 Q C -0.499 175.451 176.000 -0.085 0.000 1.043 78 Q CA -0.918 54.846 55.803 -0.066 0.000 0.794 78 Q CB 2.153 30.890 28.738 -0.001 0.000 1.281 78 Q HN 0.877 nan 8.270 nan 0.000 0.446 79 N N 0.801 119.458 118.700 -0.071 0.000 2.708 79 N HA -0.319 4.423 4.740 0.003 0.000 0.251 79 N C 0.468 175.923 175.510 -0.092 0.000 1.017 79 N CA 0.997 54.008 53.050 -0.064 0.000 0.742 79 N CB -1.552 36.914 38.487 -0.034 0.000 0.943 79 N HN 1.136 nan 8.380 nan 0.000 0.539 80 G N -2.032 106.676 108.800 -0.154 0.000 2.199 80 G HA2 -0.310 3.652 3.960 0.003 0.000 0.254 80 G HA3 -0.310 3.652 3.960 0.003 0.000 0.254 80 G C -0.120 174.628 174.900 -0.254 0.000 0.982 80 G CA 0.671 45.654 45.100 -0.194 0.000 0.632 80 G HN 1.232 nan 8.290 nan 0.000 0.529 81 S N -0.318 115.253 115.700 -0.216 0.000 2.454 81 S HA 0.620 5.092 4.470 0.003 0.000 0.306 81 S C -0.038 174.463 174.600 -0.165 0.000 1.100 81 S CA -0.569 57.543 58.200 -0.147 0.000 1.087 81 S CB 0.538 63.719 63.200 -0.031 0.000 1.019 81 S HN 0.348 nan 8.310 nan 0.000 0.480 82 W N 3.078 124.384 121.300 0.010 0.000 2.190 82 W HA 0.487 5.149 4.660 0.004 0.000 0.330 82 W C 1.235 177.783 176.519 0.048 0.000 1.299 82 W CA -0.215 57.142 57.345 0.020 0.000 1.215 82 W CB 0.485 29.944 29.460 -0.002 0.000 1.147 82 W HN 0.895 nan 8.180 nan 0.000 0.563 83 G N 2.201 111.226 108.800 0.375 0.000 2.510 83 G HA2 0.504 4.466 3.960 0.003 0.000 0.280 83 G HA3 0.504 4.466 3.960 0.003 0.000 0.280 83 G C -2.649 172.387 174.900 0.228 0.000 1.386 83 G CA -1.298 43.955 45.100 0.254 0.000 1.047 83 G HN 0.187 nan 8.290 nan 0.000 0.527 84 P HA 0.209 nan 4.420 nan 0.000 0.276 84 P C -0.438 176.961 177.300 0.165 0.000 1.243 84 P CA 0.005 63.188 63.100 0.138 0.000 0.768 84 P CB 0.798 32.560 31.700 0.105 0.000 0.856 85 E N 1.627 121.904 120.200 0.128 0.000 2.360 85 E HA 0.056 4.408 4.350 0.003 0.000 0.269 85 E C 0.038 176.725 176.600 0.145 0.000 1.022 85 E CA -0.224 56.257 56.400 0.135 0.000 0.887 85 E CB 0.656 30.397 29.700 0.068 0.000 0.990 85 E HN 0.449 nan 8.360 nan 0.000 0.426 86 E N 3.395 123.718 120.200 0.205 0.000 2.200 86 E HA 0.166 4.518 4.350 0.003 0.000 0.283 86 E C -0.801 175.890 176.600 0.152 0.000 1.015 86 E CA -0.504 56.009 56.400 0.188 0.000 0.819 86 E CB 0.678 30.549 29.700 0.284 0.000 1.081 86 E HN 0.304 nan 8.360 nan 0.000 0.397 87 R N 3.973 124.538 120.500 0.108 0.000 2.480 87 R HA 0.276 4.617 4.340 0.003 0.000 0.306 87 R C -0.750 175.608 176.300 0.096 0.000 0.958 87 R CA -0.798 55.371 56.100 0.114 0.000 0.861 87 R CB 1.727 32.067 30.300 0.068 0.000 1.171 87 R HN 0.341 nan 8.270 nan 0.000 0.445 88 K N 1.411 121.887 120.400 0.128 0.000 2.240 88 K HA 0.127 4.449 4.320 0.003 0.000 0.271 88 K C 0.303 177.011 176.600 0.179 0.000 1.018 88 K CA -0.345 56.011 56.287 0.117 0.000 0.874 88 K CB 1.056 33.557 32.500 0.003 0.000 1.098 88 K HN 0.592 nan 8.250 nan 0.000 0.458 89 T N 0.795 115.398 114.554 0.083 0.000 3.406 89 T HA 0.174 4.526 4.350 0.003 0.000 0.244 89 T C -0.407 174.148 174.700 -0.241 0.000 0.949 89 T CA -0.282 61.786 62.100 -0.053 0.000 0.926 89 T CB -0.593 68.178 68.868 -0.162 0.000 1.089 89 T HN 0.555 nan 8.240 nan 0.000 0.604 90 H N 0.566 119.738 119.070 0.170 0.000 2.717 90 H HA 0.627 5.183 4.556 0.000 0.000 0.366 90 H C -0.838 174.605 175.328 0.192 0.000 1.132 90 H CA -1.018 55.138 56.048 0.181 0.000 1.180 90 H CB 1.710 31.603 29.762 0.218 0.000 1.678 90 H HN 0.179 nan 8.280 nan 0.000 0.537 91 M N 4.973 124.681 119.600 0.180 0.000 2.044 91 M HA 0.331 4.813 4.480 0.003 0.000 0.333 91 M C -2.191 174.085 176.300 -0.039 0.000 1.004 91 M CA -2.263 53.043 55.300 0.010 0.000 0.954 91 M CB 1.213 33.791 32.600 -0.036 0.000 1.468 91 M HN 0.406 nan 8.290 nan 0.000 0.414 92 P HA 0.142 nan 4.420 nan 0.000 0.251 92 P C -0.538 176.473 177.300 -0.481 0.000 1.223 92 P CA 0.491 63.325 63.100 -0.443 0.000 0.796 92 P CB 0.076 31.249 31.700 -0.878 0.000 1.068 93 F N 0.127 120.030 119.950 -0.079 0.000 2.410 93 F HA 0.591 5.120 4.527 0.004 0.000 0.324 93 F C 0.857 176.811 175.800 0.258 0.000 1.093 93 F CA -0.577 57.479 58.000 0.094 0.000 1.028 93 F CB 0.876 39.972 39.000 0.161 0.000 1.309 93 F HN -0.281 nan 8.300 nan 0.000 0.499 94 Q N 0.965 121.048 119.800 0.473 0.000 2.309 94 Q HA 0.289 4.631 4.340 0.003 0.000 0.273 94 Q C -1.481 174.558 176.000 0.065 0.000 1.040 94 Q CA -0.981 54.995 55.803 0.287 0.000 0.834 94 Q CB 1.873 30.705 28.738 0.156 0.000 1.345 94 Q HN 0.537 nan 8.270 nan 0.000 0.414 95 K N 0.988 121.246 120.400 -0.237 0.000 2.511 95 K HA 0.172 4.494 4.320 0.003 0.000 0.280 95 K C 0.844 177.360 176.600 -0.139 0.000 1.008 95 K CA 1.693 57.763 56.287 -0.362 0.000 1.050 95 K CB 0.232 32.451 32.500 -0.468 0.000 0.889 95 K HN 0.907 nan 8.250 nan 0.000 0.484 96 G N 2.117 110.851 108.800 -0.110 0.000 2.199 96 G HA2 -0.232 3.730 3.960 0.003 0.000 0.254 96 G HA3 -0.232 3.730 3.960 0.003 0.000 0.254 96 G C -0.072 174.822 174.900 -0.010 0.000 0.982 96 G CA -0.131 44.936 45.100 -0.055 0.000 0.632 96 G HN 0.387 nan 8.290 nan 0.000 0.529 97 M N 1.508 121.129 119.600 0.035 0.000 2.404 97 M HA 0.442 4.924 4.480 0.003 0.000 0.338 97 M C -2.281 174.095 176.300 0.126 0.000 1.150 97 M CA -2.943 52.401 55.300 0.074 0.000 1.016 97 M CB 1.167 33.825 32.600 0.097 0.000 1.672 97 M HN -0.035 nan 8.290 nan 0.000 0.448 98 P HA 0.340 nan 4.420 nan 0.000 0.272 98 P C -1.259 176.115 177.300 0.123 0.000 1.223 98 P CA 0.017 63.114 63.100 -0.005 0.000 0.784 98 P CB 0.276 31.938 31.700 -0.063 0.000 0.923 99 F N -1.348 118.613 119.950 0.019 0.000 2.613 99 F HA 0.648 5.177 4.527 0.003 0.000 0.310 99 F C -1.450 174.355 175.800 0.009 0.000 1.085 99 F CA -1.428 56.612 58.000 0.066 0.000 0.945 99 F CB 1.468 40.644 39.000 0.294 0.000 1.298 99 F HN 0.129 nan 8.300 nan 0.000 0.455 100 D N 2.399 122.916 120.400 0.195 0.000 2.481 100 D HA 0.502 5.144 4.640 0.003 0.000 0.246 100 D C -1.920 174.507 176.300 0.212 0.000 1.109 100 D CA -0.316 53.744 54.000 0.100 0.000 0.845 100 D CB 1.668 42.479 40.800 0.019 0.000 1.160 100 D HN 0.746 nan 8.370 nan 0.000 0.534 101 L N 5.515 126.902 121.223 0.273 0.000 2.319 101 L HA 0.559 4.901 4.340 0.003 0.000 0.281 101 L C -1.692 175.143 176.870 -0.057 0.000 1.005 101 L CA -0.843 54.073 54.840 0.128 0.000 0.828 101 L CB 1.154 43.406 42.059 0.323 0.000 1.227 101 L HN 0.624 nan 8.230 nan 0.000 0.415 102 C N 5.749 124.918 119.300 -0.218 0.000 2.369 102 C HA 0.670 5.132 4.460 0.003 0.000 0.322 102 C C -0.813 174.016 174.990 -0.269 0.000 1.258 102 C CA -0.704 58.245 59.018 -0.116 0.000 1.487 102 C CB -0.020 27.711 27.740 -0.015 0.000 2.165 102 C HN 0.704 nan 8.230 nan 0.000 0.483 103 F N 6.093 126.111 119.950 0.113 0.000 2.388 103 F HA 0.557 5.087 4.527 0.004 0.000 0.358 103 F C -0.014 175.850 175.800 0.107 0.000 1.122 103 F CA -0.676 57.408 58.000 0.140 0.000 1.056 103 F CB 1.325 40.458 39.000 0.221 0.000 1.155 103 F HN 0.385 nan 8.300 nan 0.000 0.461 104 L N 5.370 126.711 121.223 0.196 0.000 2.280 104 L HA 0.601 4.943 4.340 0.003 0.000 0.287 104 L C -0.821 176.027 176.870 -0.037 0.000 1.023 104 L CA -0.593 54.290 54.840 0.072 0.000 0.819 104 L CB 1.126 43.197 42.059 0.019 0.000 1.212 104 L HN 0.341 nan 8.230 nan 0.000 0.420 105 V N 5.841 125.658 119.914 -0.162 0.000 2.488 105 V HA 0.375 4.497 4.120 0.003 0.000 0.277 105 V C 0.237 176.087 176.094 -0.407 0.000 1.046 105 V CA -0.433 61.578 62.300 -0.482 0.000 0.986 105 V CB 0.689 32.117 31.823 -0.659 0.000 0.989 105 V HN 0.768 nan 8.190 nan 0.000 0.475 106 Q N 2.349 121.900 119.800 -0.416 0.000 2.418 106 Q HA 0.391 4.733 4.340 0.003 0.000 0.276 106 Q C 1.358 177.238 176.000 -0.200 0.000 1.081 106 Q CA -0.128 55.520 55.803 -0.258 0.000 0.864 106 Q CB 1.748 30.372 28.738 -0.191 0.000 1.384 106 Q HN 0.779 nan 8.270 nan 0.000 0.467 107 S N -0.604 115.073 115.700 -0.038 0.000 2.382 107 S HA -0.113 4.359 4.470 0.003 0.000 0.228 107 S C 1.421 176.171 174.600 0.249 0.000 1.027 107 S CA 1.835 60.117 58.200 0.136 0.000 0.991 107 S CB -0.058 63.210 63.200 0.115 0.000 0.823 107 S HN 0.453 nan 8.310 nan 0.000 0.469 108 S N 1.654 117.427 115.700 0.122 0.000 2.503 108 S HA 0.192 4.664 4.470 0.003 0.000 0.215 108 S C 0.053 174.534 174.600 -0.198 0.000 1.003 108 S CA 0.132 58.425 58.200 0.155 0.000 0.910 108 S CB -0.039 63.299 63.200 0.231 0.000 0.790 108 S HN 0.901 nan 8.310 nan 0.000 0.514 109 D N -0.613 119.401 120.400 -0.642 0.000 2.653 109 D HA 0.206 4.848 4.640 0.003 0.000 0.258 109 D C -1.430 174.339 176.300 -0.884 0.000 1.252 109 D CA -0.655 52.662 54.000 -1.137 0.000 0.777 109 D CB 0.236 40.143 40.800 -1.489 0.000 1.339 109 D HN 0.003 nan 8.370 nan 0.000 0.422 110 F N 0.569 120.101 119.950 -0.697 0.000 2.420 110 F HA 0.327 4.856 4.527 0.003 0.000 0.352 110 F C 1.172 176.820 175.800 -0.254 0.000 1.108 110 F CA -0.338 57.475 58.000 -0.312 0.000 1.162 110 F CB 1.259 40.173 39.000 -0.143 0.000 1.118 110 F HN -0.121 nan 8.300 nan 0.000 0.510 111 K N 2.863 123.267 120.400 0.007 0.000 2.227 111 K HA 0.521 4.843 4.320 0.003 0.000 0.280 111 K C -1.090 175.543 176.600 0.055 0.000 1.041 111 K CA -0.551 55.734 56.287 -0.004 0.000 0.905 111 K CB 1.528 34.003 32.500 -0.042 0.000 1.068 111 K HN 0.331 nan 8.250 nan 0.000 0.470 112 V N 4.945 124.874 119.914 0.024 0.000 2.357 112 V HA 0.324 4.446 4.120 0.003 0.000 0.284 112 V C -0.599 175.438 176.094 -0.095 0.000 1.018 112 V CA -0.844 61.373 62.300 -0.138 0.000 0.841 112 V CB 1.162 32.892 31.823 -0.154 0.000 0.991 112 V HN 0.708 nan 8.190 nan 0.000 0.437 113 M N 5.453 124.950 119.600 -0.171 0.000 2.268 113 M HA 0.566 5.048 4.480 0.003 0.000 0.344 113 M C -0.630 175.589 176.300 -0.134 0.000 1.106 113 M CA -0.236 55.012 55.300 -0.087 0.000 1.010 113 M CB 1.884 34.449 32.600 -0.058 0.000 1.649 113 M HN 0.354 nan 8.290 nan 0.000 0.443 114 V N 4.514 124.360 119.914 -0.114 0.000 2.378 114 V HA 0.381 4.503 4.120 0.003 0.000 0.288 114 V C -0.108 175.900 176.094 -0.143 0.000 1.016 114 V CA -0.913 61.261 62.300 -0.210 0.000 0.840 114 V CB 1.398 32.908 31.823 -0.522 0.000 0.994 114 V HN 0.941 nan 8.190 nan 0.000 0.431 115 N N 4.034 122.691 118.700 -0.073 0.000 2.727 115 N HA -0.215 4.527 4.740 0.003 0.000 0.249 115 N C 1.153 176.643 175.510 -0.032 0.000 1.048 115 N CA 1.449 54.476 53.050 -0.038 0.000 0.714 115 N CB -1.070 37.386 38.487 -0.052 0.000 0.959 115 N HN 1.564 nan 8.380 nan 0.000 0.544 116 G N -1.317 107.468 108.800 -0.026 0.000 2.148 116 G HA2 -0.305 3.657 3.960 0.003 0.000 0.254 116 G HA3 -0.305 3.657 3.960 0.003 0.000 0.254 116 G C 0.010 174.902 174.900 -0.014 0.000 0.981 116 G CA 0.486 45.576 45.100 -0.016 0.000 0.670 116 G HN 0.544 nan 8.290 nan 0.000 0.528 117 I N 0.284 120.843 120.570 -0.018 0.000 2.465 117 I HA 0.424 4.596 4.170 0.003 0.000 0.291 117 I C 0.269 176.401 176.117 0.025 0.000 1.014 117 I CA -1.300 60.001 61.300 0.001 0.000 1.093 117 I CB 1.793 39.795 38.000 0.003 0.000 1.267 117 I HN 0.042 nan 8.210 nan 0.000 0.431 118 L N 5.973 127.212 121.223 0.026 0.000 2.534 118 L HA 0.012 4.354 4.340 0.003 0.000 0.271 118 L C 0.064 176.991 176.870 0.094 0.000 1.178 118 L CA 0.916 55.781 54.840 0.040 0.000 0.907 118 L CB 0.052 42.118 42.059 0.012 0.000 1.164 118 L HN 0.591 nan 8.230 nan 0.000 0.482 119 F N 5.542 125.473 119.950 -0.032 0.000 2.453 119 F HA 0.406 4.935 4.527 0.003 0.000 0.284 119 F C 0.207 176.045 175.800 0.062 0.000 1.065 119 F CA 0.572 58.572 58.000 0.001 0.000 1.411 119 F CB 0.529 39.532 39.000 0.005 0.000 1.131 119 F HN 0.280 nan 8.300 nan 0.000 0.582 120 V N 0.882 120.776 119.914 -0.033 0.000 3.120 120 V HA 0.396 4.518 4.120 0.003 0.000 0.303 120 V C -1.757 174.362 176.094 0.042 0.000 1.238 120 V CA -0.582 61.676 62.300 -0.070 0.000 1.008 120 V CB 2.335 34.136 31.823 -0.035 0.000 1.064 120 V HN 0.144 nan 8.190 nan 0.000 0.434 121 Q N 3.480 123.292 119.800 0.020 0.000 2.341 121 Q HA 0.420 4.762 4.340 0.003 0.000 0.268 121 Q C -1.921 174.018 176.000 -0.102 0.000 1.013 121 Q CA -0.476 55.265 55.803 -0.103 0.000 0.798 121 Q CB 2.546 31.177 28.738 -0.178 0.000 1.253 121 Q HN 0.694 nan 8.270 nan 0.000 0.457 122 Y N 3.127 123.210 120.300 -0.361 0.000 2.369 122 Y HA 0.350 4.902 4.550 0.002 0.000 0.337 122 Y C -1.262 174.354 175.900 -0.475 0.000 0.961 122 Y CA -1.049 56.835 58.100 -0.359 0.000 1.186 122 Y CB 0.402 38.400 38.460 -0.771 0.000 1.139 122 Y HN 0.497 nan 8.280 nan 0.000 0.494 123 F N 5.267 124.902 119.950 -0.526 0.000 2.467 123 F HA 0.165 4.694 4.527 0.002 0.000 0.362 123 F C 0.772 176.295 175.800 -0.462 0.000 1.090 123 F CA -0.260 57.474 58.000 -0.443 0.000 1.202 123 F CB 0.322 39.161 39.000 -0.268 0.000 1.113 123 F HN 0.431 nan 8.300 nan 0.000 0.541 124 H N 4.495 123.552 119.070 -0.023 0.000 3.070 124 H HA 0.062 4.620 4.556 0.004 0.000 0.313 124 H C 0.891 176.245 175.328 0.043 0.000 0.997 124 H CA 0.573 56.660 56.048 0.065 0.000 1.438 124 H CB 0.659 30.500 29.762 0.131 0.000 1.455 124 H HN 0.668 nan 8.280 nan 0.000 0.575 125 R N 1.892 122.513 120.500 0.201 0.000 2.237 125 R HA 0.128 4.470 4.340 0.003 0.000 0.195 125 R C 0.409 176.801 176.300 0.153 0.000 0.956 125 R CA 0.332 56.518 56.100 0.144 0.000 1.029 125 R CB 0.738 31.128 30.300 0.151 0.000 0.972 125 R HN 0.399 nan 8.270 nan 0.000 0.493 126 V N -2.032 117.998 119.914 0.194 0.000 3.130 126 V HA 0.538 4.660 4.120 0.003 0.000 0.310 126 V C -2.877 173.260 176.094 0.073 0.000 1.158 126 V CA -3.180 59.194 62.300 0.124 0.000 1.029 126 V CB 1.959 33.862 31.823 0.134 0.000 1.057 126 V HN -0.180 nan 8.190 nan 0.000 0.436 127 P HA 0.223 nan 4.420 nan 0.000 0.266 127 P C 0.356 177.534 177.300 -0.204 0.000 1.215 127 P CA -0.042 62.934 63.100 -0.208 0.000 0.763 127 P CB 0.016 31.608 31.700 -0.179 0.000 0.806 128 F N 1.582 121.344 119.950 -0.314 0.000 2.365 128 F HA -0.116 4.413 4.527 0.004 0.000 0.300 128 F C 1.764 177.501 175.800 -0.105 0.000 1.090 128 F CA 1.105 58.948 58.000 -0.261 0.000 1.408 128 F CB -1.276 37.356 39.000 -0.613 0.000 1.060 128 F HN 0.330 nan 8.300 nan 0.000 0.534 129 H N 1.407 120.238 119.070 -0.399 0.000 2.489 129 H HA 0.016 4.574 4.556 0.004 0.000 0.295 129 H C 1.822 177.136 175.328 -0.023 0.000 1.082 129 H CA 1.367 57.318 56.048 -0.162 0.000 1.295 129 H CB -0.273 29.325 29.762 -0.272 0.000 1.380 129 H HN 0.404 nan 8.280 nan 0.000 0.548 130 R N 0.261 120.817 120.500 0.094 0.000 2.307 130 R HA 0.070 4.412 4.340 0.003 0.000 0.199 130 R C 0.300 176.669 176.300 0.116 0.000 1.000 130 R CA -0.023 56.127 56.100 0.084 0.000 1.023 130 R CB 0.468 30.800 30.300 0.053 0.000 0.908 130 R HN -0.068 nan 8.270 nan 0.000 0.473 131 V N 3.237 123.258 119.914 0.178 0.000 2.488 131 V HA -0.008 4.114 4.120 0.003 0.000 0.277 131 V C 0.300 176.505 176.094 0.185 0.000 1.046 131 V CA 0.283 62.710 62.300 0.212 0.000 0.986 131 V CB 1.223 33.250 31.823 0.340 0.000 0.989 131 V HN 0.343 nan 8.190 nan 0.000 0.475 132 D N 1.331 121.800 120.400 0.116 0.000 2.539 132 D HA 0.137 4.779 4.640 0.003 0.000 0.232 132 D C 0.143 176.460 176.300 0.027 0.000 1.256 132 D CA -0.079 53.971 54.000 0.084 0.000 0.810 132 D CB 0.676 41.508 40.800 0.053 0.000 1.090 132 D HN 0.464 nan 8.370 nan 0.000 0.519 133 T N 0.748 115.298 114.554 -0.006 0.000 2.993 133 T HA 0.474 4.826 4.350 0.003 0.000 0.312 133 T C -1.052 173.602 174.700 -0.076 0.000 1.115 133 T CA -0.634 61.367 62.100 -0.165 0.000 1.027 133 T CB 2.189 70.724 68.868 -0.555 0.000 1.116 133 T HN 0.170 nan 8.240 nan 0.000 0.464 134 I N 1.879 122.419 120.570 -0.050 0.000 2.474 134 I HA 0.740 4.912 4.170 0.003 0.000 0.294 134 I C -0.560 175.492 176.117 -0.108 0.000 1.005 134 I CA -0.238 60.976 61.300 -0.143 0.000 1.113 134 I CB 1.425 39.388 38.000 -0.062 0.000 1.289 134 I HN 0.596 nan 8.210 nan 0.000 0.436 135 S N 5.360 120.960 115.700 -0.167 0.000 2.536 135 S HA 0.789 5.261 4.470 0.003 0.000 0.298 135 S C -1.254 173.338 174.600 -0.013 0.000 1.083 135 S CA -0.489 57.680 58.200 -0.050 0.000 0.995 135 S CB 1.750 64.903 63.200 -0.077 0.000 1.058 135 S HN 0.420 nan 8.310 nan 0.000 0.488 136 V N 4.636 124.616 119.914 0.110 0.000 2.638 136 V HA 0.607 4.729 4.120 0.003 0.000 0.306 136 V C -0.819 175.340 176.094 0.109 0.000 1.052 136 V CA -0.919 61.439 62.300 0.097 0.000 0.885 136 V CB 1.619 33.503 31.823 0.100 0.000 0.999 136 V HN 0.989 nan 8.190 nan 0.000 0.424 137 N N 2.601 121.362 118.700 0.103 0.000 2.525 137 N HA 0.916 5.658 4.740 0.003 0.000 0.270 137 N C -0.078 175.499 175.510 0.111 0.000 1.321 137 N CA 0.118 53.224 53.050 0.093 0.000 0.797 137 N CB 2.089 40.622 38.487 0.077 0.000 1.529 137 N HN 1.204 nan 8.380 nan 0.000 0.491 138 G N -0.492 108.359 108.800 0.085 0.000 2.482 138 G HA2 -0.156 3.806 3.960 0.003 0.000 0.214 138 G HA3 -0.156 3.806 3.960 0.003 0.000 0.214 138 G C -0.761 174.180 174.900 0.069 0.000 1.271 138 G CA -0.178 44.977 45.100 0.092 0.000 0.944 138 G HN 0.954 nan 8.290 nan 0.000 0.568 139 S N 1.030 116.784 115.700 0.089 0.000 3.697 139 S HA 0.469 4.941 4.470 0.003 0.000 0.207 139 S C 0.396 174.945 174.600 -0.085 0.000 1.459 139 S CA 0.416 58.625 58.200 0.015 0.000 1.122 139 S CB -0.709 62.510 63.200 0.032 0.000 1.311 139 S HN 1.776 nan 8.310 nan 0.000 0.487 140 V N -0.795 119.050 119.914 -0.114 0.000 3.078 140 V HA 0.658 4.780 4.120 0.003 0.000 0.311 140 V C -0.880 175.159 176.094 -0.091 0.000 1.138 140 V CA -1.144 61.054 62.300 -0.171 0.000 1.007 140 V CB 2.033 33.659 31.823 -0.328 0.000 1.045 140 V HN 0.319 nan 8.190 nan 0.000 0.432 141 Q N 1.506 121.252 119.800 -0.091 0.000 2.342 141 Q HA 0.764 5.106 4.340 0.003 0.000 0.267 141 Q C -1.828 174.090 176.000 -0.137 0.000 1.038 141 Q CA -0.862 54.888 55.803 -0.088 0.000 0.832 141 Q CB 2.260 30.951 28.738 -0.077 0.000 1.323 141 Q HN 0.877 nan 8.270 nan 0.000 0.448 142 L N 2.216 123.361 121.223 -0.131 0.000 2.341 142 L HA 0.390 4.732 4.340 0.003 0.000 0.278 142 L C 0.554 177.328 176.870 -0.160 0.000 1.005 142 L CA -0.458 54.269 54.840 -0.189 0.000 0.818 142 L CB 2.011 43.965 42.059 -0.176 0.000 1.259 142 L HN 0.756 nan 8.230 nan 0.000 0.418 143 S N 1.426 116.995 115.700 -0.218 0.000 2.371 143 S HA 0.069 4.541 4.470 0.003 0.000 0.221 143 S C -0.435 174.209 174.600 0.074 0.000 1.036 143 S CA 0.844 58.995 58.200 -0.082 0.000 0.965 143 S CB 0.130 63.270 63.200 -0.101 0.000 0.845 143 S HN 0.625 nan 8.310 nan 0.000 0.475 144 Y N -1.622 118.639 120.300 -0.065 0.000 2.662 144 Y HA 0.666 5.218 4.550 0.003 0.000 0.334 144 Y C -1.769 174.085 175.900 -0.075 0.000 1.185 144 Y CA -1.571 56.504 58.100 -0.042 0.000 1.074 144 Y CB 0.526 39.031 38.460 0.075 0.000 1.330 144 Y HN -0.123 nan 8.280 nan 0.000 0.458 145 I N 3.364 123.992 120.570 0.097 0.000 2.418 145 I HA 0.616 4.788 4.170 0.003 0.000 0.287 145 I C -0.562 175.532 176.117 -0.037 0.000 1.008 145 I CA -0.593 60.706 61.300 -0.001 0.000 1.104 145 I CB 1.960 39.918 38.000 -0.070 0.000 1.264 145 I HN 0.808 nan 8.210 nan 0.000 0.438 146 S N 4.967 120.609 115.700 -0.097 0.000 2.634 146 S HA 0.816 5.288 4.470 0.003 0.000 0.296 146 S C -0.841 173.479 174.600 -0.466 0.000 1.104 146 S CA -0.667 57.438 58.200 -0.157 0.000 0.920 146 S CB 2.043 65.386 63.200 0.238 0.000 1.111 146 S HN 0.323 nan 8.310 nan 0.000 0.493 147 F N 0.000 120.038 119.950 0.146 0.000 2.286 147 F HA 0.000 4.529 4.527 0.004 0.000 0.279 147 F CA 0.000 58.087 58.000 0.145 0.000 1.383 147 F CB 0.000 39.061 39.000 0.101 0.000 1.145 147 F HN 0.000 nan 8.300 nan 0.000 0.574