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 2bk0_1_B DATA FIRST_RESID 2 DATA SEQUENCE GVQTHVLELT SSVSAEKIFQ GFVIDVDTVL PKAAPGAYKS VEIKGDGGPG DATA SEQUENCE TLKIITLPDG GPITTMTLRI DGVNKEALTF DYSVIDGDIL LGFIESIENH DATA SEQUENCE VVLVPTADGG SICKTTAIFH TKGDAVVPEE NIKYANEQNT ALFKALEAYL DATA SEQUENCE IAN 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.941 174.900 0.069 0.000 0.946 2 G CA 0.000 45.135 45.100 0.058 0.000 0.502 3 V N 0.204 120.140 119.914 0.037 0.000 2.686 3 V HA 0.741 4.861 4.120 -0.000 0.000 0.306 3 V C -0.443 175.654 176.094 0.005 0.000 1.065 3 V CA -0.584 61.715 62.300 -0.001 0.000 0.894 3 V CB 1.608 33.416 31.823 -0.026 0.000 1.004 3 V HN 0.883 nan 8.190 nan 0.000 0.424 4 Q N 1.697 121.522 119.800 0.042 0.000 2.331 4 Q HA 0.636 4.976 4.340 -0.000 0.000 0.272 4 Q C -1.271 174.813 176.000 0.139 0.000 1.062 4 Q CA -0.428 55.421 55.803 0.077 0.000 0.806 4 Q CB 2.568 31.388 28.738 0.136 0.000 1.312 4 Q HN 0.819 nan 8.270 nan 0.000 0.431 5 T N 3.275 117.826 114.554 -0.006 0.000 2.823 5 T HA 0.523 4.873 4.350 -0.000 0.000 0.279 5 T C -1.104 173.498 174.700 -0.163 0.000 0.998 5 T CA -0.549 61.547 62.100 -0.008 0.000 0.994 5 T CB 0.699 69.528 68.868 -0.065 0.000 0.960 5 T HN 0.413 nan 8.240 nan 0.000 0.448 6 H N 0.755 119.897 119.070 0.120 0.000 2.771 6 H HA 0.551 5.107 4.556 -0.000 0.000 0.361 6 H C -1.105 174.259 175.328 0.060 0.000 1.108 6 H CA -0.560 55.556 56.048 0.113 0.000 1.201 6 H CB 2.075 31.961 29.762 0.206 0.000 1.681 6 H HN 0.293 nan 8.280 nan 0.000 0.534 7 V N 3.473 123.464 119.914 0.129 0.000 2.628 7 V HA 0.308 4.428 4.120 -0.000 0.000 0.306 7 V C -0.514 175.617 176.094 0.062 0.000 1.045 7 V CA -0.849 61.490 62.300 0.066 0.000 0.905 7 V CB 2.425 34.260 31.823 0.019 0.000 0.997 7 V HN 0.422 nan 8.190 nan 0.000 0.436 8 L N 3.516 124.758 121.223 0.031 0.000 2.406 8 L HA 0.616 4.956 4.340 -0.000 0.000 0.272 8 L C -0.508 176.333 176.870 -0.049 0.000 0.980 8 L CA 0.073 54.913 54.840 -0.000 0.000 0.831 8 L CB 1.784 43.846 42.059 0.005 0.000 1.253 8 L HN 0.739 nan 8.230 nan 0.000 0.406 9 E N 6.146 126.308 120.200 -0.062 0.000 2.129 9 E HA 0.534 4.884 4.350 -0.000 0.000 0.268 9 E C -1.307 175.209 176.600 -0.140 0.000 0.900 9 E CA -0.515 55.829 56.400 -0.094 0.000 0.755 9 E CB 1.894 31.560 29.700 -0.057 0.000 1.117 9 E HN 0.506 nan 8.360 nan 0.000 0.410 10 L N 1.892 122.965 121.223 -0.250 0.000 2.342 10 L HA 0.517 4.857 4.340 -0.000 0.000 0.271 10 L C 0.355 177.095 176.870 -0.217 0.000 1.008 10 L CA -0.707 53.949 54.840 -0.307 0.000 0.818 10 L CB 2.049 43.716 42.059 -0.654 0.000 1.296 10 L HN 0.495 nan 8.230 nan 0.000 0.427 11 T N -1.203 113.303 114.554 -0.080 0.000 2.932 11 T HA 0.770 5.120 4.350 -0.000 0.000 0.289 11 T C -0.559 174.216 174.700 0.126 0.000 1.039 11 T CA -0.623 61.487 62.100 0.016 0.000 1.024 11 T CB 1.948 70.826 68.868 0.017 0.000 1.090 11 T HN 0.581 nan 8.240 nan 0.000 0.496 12 S N -0.055 115.732 115.700 0.146 0.000 2.537 12 S HA 0.466 4.936 4.470 -0.000 0.000 0.270 12 S C 0.816 175.477 174.600 0.101 0.000 1.142 12 S CA -0.117 58.191 58.200 0.180 0.000 0.870 12 S CB 1.373 64.741 63.200 0.280 0.000 1.112 12 S HN 1.030 nan 8.310 nan 0.000 0.466 13 S N 1.545 117.291 115.700 0.077 0.000 2.562 13 S HA 0.163 4.633 4.470 -0.000 0.000 0.221 13 S C 0.591 175.214 174.600 0.038 0.000 0.975 13 S CA 0.003 58.232 58.200 0.048 0.000 0.918 13 S CB -0.353 62.869 63.200 0.036 0.000 0.772 13 S HN 0.549 nan 8.310 nan 0.000 0.531 14 V N 3.387 123.327 119.914 0.044 0.000 2.686 14 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 14 V C 0.805 176.927 176.094 0.046 0.000 1.057 14 V CA -0.788 61.531 62.300 0.032 0.000 1.012 14 V CB 1.346 33.179 31.823 0.016 0.000 1.006 14 V HN 0.553 nan 8.190 nan 0.000 0.477 15 S N 3.454 119.177 115.700 0.038 0.000 2.579 15 S HA 0.318 4.788 4.470 -0.000 0.000 0.275 15 S C 1.298 175.934 174.600 0.060 0.000 1.345 15 S CA 0.068 58.293 58.200 0.041 0.000 1.031 15 S CB 1.237 64.455 63.200 0.031 0.000 0.892 15 S HN 1.129 nan 8.310 nan 0.000 0.529 16 A N 1.579 124.433 122.820 0.057 0.000 1.908 16 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 16 A C 2.156 179.804 177.584 0.107 0.000 1.181 16 A CA 1.722 53.803 52.037 0.074 0.000 0.627 16 A CB -1.147 17.875 19.000 0.037 0.000 0.818 16 A HN 1.024 nan 8.150 nan 0.000 0.445 17 E N -0.338 119.905 120.200 0.073 0.000 2.110 17 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 17 E C 2.087 178.770 176.600 0.139 0.000 0.988 17 E CA 1.364 57.821 56.400 0.095 0.000 0.804 17 E CB -0.116 29.610 29.700 0.044 0.000 0.745 17 E HN 0.613 nan 8.360 nan 0.000 0.458 18 K N 0.378 120.836 120.400 0.097 0.000 2.097 18 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 18 K C 2.150 178.814 176.600 0.106 0.000 1.050 18 K CA 0.955 57.292 56.287 0.083 0.000 0.938 18 K CB -0.015 32.513 32.500 0.047 0.000 0.718 18 K HN 0.175 nan 8.250 nan 0.000 0.442 19 I N 0.336 120.980 120.570 0.124 0.000 2.133 19 I HA -0.262 3.908 4.170 -0.000 0.000 0.238 19 I C 2.182 178.418 176.117 0.199 0.000 1.074 19 I CA 0.993 62.378 61.300 0.142 0.000 1.342 19 I CB -0.313 37.754 38.000 0.111 0.000 1.053 19 I HN 0.122 nan 8.210 nan 0.000 0.404 20 F N 1.694 121.679 119.950 0.059 0.000 2.115 20 F HA -0.392 4.135 4.527 -0.000 0.000 0.300 20 F C 2.635 178.457 175.800 0.036 0.000 1.092 20 F CA 2.404 60.433 58.000 0.048 0.000 1.245 20 F CB -0.403 38.614 39.000 0.027 0.000 0.995 20 F HN 0.070 nan 8.300 nan 0.000 0.481 21 Q N -0.027 119.859 119.800 0.144 0.000 2.030 21 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 21 Q C 2.389 178.358 176.000 -0.052 0.000 0.986 21 Q CA 2.275 58.098 55.803 0.033 0.000 0.843 21 Q CB -1.005 27.785 28.738 0.087 0.000 0.904 21 Q HN 0.464 nan 8.270 nan 0.000 0.420 22 G N -1.502 107.308 108.800 0.017 0.000 2.484 22 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 22 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 22 G C 0.994 175.850 174.900 -0.074 0.000 1.130 22 G CA 0.206 45.307 45.100 0.002 0.000 0.784 22 G HN 0.380 nan 8.290 nan 0.000 0.543 23 F N -0.435 119.391 119.950 -0.205 0.000 2.619 23 F HA 0.254 4.781 4.527 -0.000 0.000 0.293 23 F C 2.052 177.577 175.800 -0.459 0.000 1.119 23 F CA 0.510 58.363 58.000 -0.245 0.000 1.445 23 F CB 0.806 39.721 39.000 -0.142 0.000 1.119 23 F HN 0.004 nan 8.300 nan 0.000 0.573 24 V N -1.556 118.069 119.914 -0.482 0.000 3.279 24 V HA 0.030 4.150 4.120 -0.000 0.000 0.213 24 V C 1.720 177.452 176.094 -0.603 0.000 1.335 24 V CA 0.328 62.113 62.300 -0.859 0.000 1.317 24 V CB 0.034 31.006 31.823 -1.418 0.000 1.209 24 V HN -0.027 nan 8.190 nan 0.000 0.525 25 I N 0.795 121.073 120.570 -0.487 0.000 2.277 25 I HA -0.062 4.108 4.170 -0.000 0.000 0.243 25 I C 1.071 177.079 176.117 -0.181 0.000 1.094 25 I CA 1.512 62.651 61.300 -0.268 0.000 1.393 25 I CB -0.002 37.907 38.000 -0.153 0.000 1.078 25 I HN 0.313 nan 8.210 nan 0.000 0.417 26 D N -0.099 120.202 120.400 -0.164 0.000 2.501 26 D HA 0.079 4.719 4.640 -0.000 0.000 0.226 26 D C 1.655 177.867 176.300 -0.148 0.000 1.198 26 D CA 0.164 54.095 54.000 -0.116 0.000 0.830 26 D CB 0.798 41.563 40.800 -0.059 0.000 1.014 26 D HN 0.008 nan 8.370 nan 0.000 0.496 27 V N 0.861 120.644 119.914 -0.218 0.000 2.515 27 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 27 V C 1.108 177.064 176.094 -0.230 0.000 1.058 27 V CA 1.752 63.891 62.300 -0.269 0.000 1.064 27 V CB 0.053 31.656 31.823 -0.367 0.000 0.675 27 V HN 0.052 nan 8.190 nan 0.000 0.461 28 D N -0.622 119.667 120.400 -0.184 0.000 2.348 28 D HA -0.063 4.577 4.640 -0.000 0.000 0.216 28 D C 1.981 178.222 176.300 -0.099 0.000 0.970 28 D CA 1.495 55.408 54.000 -0.144 0.000 0.889 28 D CB 0.080 40.810 40.800 -0.116 0.000 0.912 28 D HN 0.506 nan 8.370 nan 0.000 0.524 29 T N -0.582 113.912 114.554 -0.101 0.000 3.034 29 T HA 0.064 4.414 4.350 -0.000 0.000 0.248 29 T C 2.178 176.808 174.700 -0.118 0.000 1.040 29 T CA 0.036 62.089 62.100 -0.079 0.000 1.107 29 T CB 0.474 69.311 68.868 -0.051 0.000 0.932 29 T HN -0.044 nan 8.240 nan 0.000 0.474 30 V N 1.162 120.981 119.914 -0.158 0.000 2.426 30 V HA 0.086 4.206 4.120 -0.000 0.000 0.242 30 V C 2.317 178.210 176.094 -0.335 0.000 1.036 30 V CA 0.807 62.949 62.300 -0.263 0.000 1.044 30 V CB -0.484 31.240 31.823 -0.165 0.000 0.688 30 V HN 0.244 nan 8.190 nan 0.000 0.462 31 L N 0.870 121.947 121.223 -0.244 0.000 2.042 31 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 31 L C 0.063 176.898 176.870 -0.059 0.000 1.076 31 L CA 2.425 57.146 54.840 -0.199 0.000 0.749 31 L CB -1.507 40.413 42.059 -0.231 0.000 0.893 31 L HN 0.294 nan 8.230 nan 0.000 0.432 32 P HA -0.237 nan 4.420 nan 0.000 0.215 32 P C 1.315 178.532 177.300 -0.137 0.000 1.157 32 P CA 1.756 64.866 63.100 0.017 0.000 0.874 32 P CB -0.081 31.630 31.700 0.018 0.000 0.790 33 K N -0.240 120.018 120.400 -0.237 0.000 2.057 33 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 33 K C 1.859 178.250 176.600 -0.348 0.000 1.049 33 K CA 1.491 57.584 56.287 -0.324 0.000 0.931 33 K CB -0.377 31.814 32.500 -0.515 0.000 0.714 33 K HN 0.063 nan 8.250 nan 0.000 0.440 34 A N 0.287 122.854 122.820 -0.421 0.000 2.532 34 A HA 0.498 4.818 4.320 -0.000 0.000 0.273 34 A C 0.052 177.566 177.584 -0.117 0.000 1.342 34 A CA 0.226 52.115 52.037 -0.246 0.000 0.929 34 A CB 0.255 19.101 19.000 -0.257 0.000 1.051 34 A HN 0.185 nan 8.150 nan 0.000 0.521 35 A N -0.433 122.328 122.820 -0.099 0.000 1.757 35 A HA 0.459 4.779 4.320 -0.000 0.000 0.239 35 A C -2.340 175.203 177.584 -0.068 0.000 1.739 35 A CA -0.316 51.693 52.037 -0.047 0.000 1.801 35 A CB -0.421 18.574 19.000 -0.009 0.000 0.739 35 A HN 0.100 nan 8.150 nan 0.000 0.864 36 P HA -0.007 nan 4.420 nan 0.000 0.217 36 P C 1.520 178.695 177.300 -0.208 0.000 1.151 36 P CA 2.024 65.016 63.100 -0.180 0.000 0.828 36 P CB 0.310 31.930 31.700 -0.133 0.000 0.788 37 G N -0.918 107.812 108.800 -0.116 0.000 3.141 37 G HA2 0.202 4.162 3.960 -0.000 0.000 0.218 37 G HA3 0.202 4.162 3.960 -0.000 0.000 0.218 37 G C 1.250 176.123 174.900 -0.045 0.000 1.170 37 G CA 0.488 45.535 45.100 -0.087 0.000 0.769 37 G HN 0.286 nan 8.290 nan 0.000 0.546 38 A N -0.010 122.798 122.820 -0.020 0.000 2.132 38 A HA 0.490 4.810 4.320 -0.000 0.000 0.213 38 A C 0.476 178.146 177.584 0.144 0.000 1.154 38 A CA 0.488 52.564 52.037 0.066 0.000 0.753 38 A CB -0.191 18.867 19.000 0.096 0.000 0.826 38 A HN 0.813 nan 8.150 nan 0.000 0.469 39 Y N -3.861 116.423 120.300 -0.026 0.000 2.480 39 Y HA 0.567 5.117 4.550 -0.000 0.000 0.329 39 Y C 0.201 176.085 175.900 -0.027 0.000 1.127 39 Y CA -1.105 56.981 58.100 -0.024 0.000 1.037 39 Y CB 0.624 39.062 38.460 -0.037 0.000 1.320 39 Y HN -0.125 nan 8.280 nan 0.000 0.446 40 K N 2.091 122.494 120.400 0.005 0.000 2.044 40 K HA 0.161 4.481 4.320 -0.000 0.000 0.204 40 K C -0.014 176.548 176.600 -0.063 0.000 1.049 40 K CA 1.400 57.644 56.287 -0.072 0.000 0.945 40 K CB 0.081 32.579 32.500 -0.003 0.000 0.724 40 K HN 0.857 nan 8.250 nan 0.000 0.440 41 S N -1.568 114.202 115.700 0.117 0.000 2.588 41 S HA 0.507 4.977 4.470 -0.000 0.000 0.269 41 S C -1.336 173.421 174.600 0.262 0.000 1.157 41 S CA -1.065 57.226 58.200 0.151 0.000 0.824 41 S CB 2.314 65.549 63.200 0.059 0.000 1.126 41 S HN -0.155 nan 8.310 nan 0.000 0.464 42 V N 1.255 121.284 119.914 0.192 0.000 2.655 42 V HA 0.527 4.647 4.120 -0.000 0.000 0.301 42 V C -0.900 175.211 176.094 0.028 0.000 1.082 42 V CA -0.356 61.989 62.300 0.075 0.000 0.899 42 V CB 1.628 33.443 31.823 -0.013 0.000 1.014 42 V HN 0.979 nan 8.190 nan 0.000 0.429 43 E N 4.140 124.342 120.200 0.004 0.000 2.191 43 E HA 0.671 5.021 4.350 -0.000 0.000 0.274 43 E C -1.184 175.404 176.600 -0.021 0.000 0.948 43 E CA -0.628 55.769 56.400 -0.005 0.000 0.802 43 E CB 2.319 32.019 29.700 -0.000 0.000 1.137 43 E HN 0.540 nan 8.360 nan 0.000 0.397 44 I N 3.785 124.343 120.570 -0.021 0.000 2.476 44 I HA 0.185 4.355 4.170 -0.000 0.000 0.281 44 I C -1.031 175.076 176.117 -0.017 0.000 1.040 44 I CA -0.622 60.662 61.300 -0.026 0.000 1.094 44 I CB 1.344 39.322 38.000 -0.037 0.000 1.219 44 I HN 0.271 nan 8.210 nan 0.000 0.450 45 K N 5.656 126.049 120.400 -0.012 0.000 2.262 45 K HA 0.771 5.091 4.320 -0.000 0.000 0.282 45 K C 0.111 176.708 176.600 -0.005 0.000 1.066 45 K CA -0.494 55.788 56.287 -0.007 0.000 0.901 45 K CB 1.450 33.947 32.500 -0.005 0.000 1.089 45 K HN 0.779 nan 8.250 nan 0.000 0.476 46 G N 2.463 111.261 108.800 -0.004 0.000 2.375 46 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.663 46 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.663 46 G C -0.118 174.781 174.900 -0.001 0.000 1.391 46 G CA -0.492 44.608 45.100 0.000 0.000 0.949 46 G HN 0.670 nan 8.290 nan 0.000 0.646 47 D N -0.629 119.772 120.400 0.003 0.000 2.123 47 D HA 0.294 4.934 4.640 -0.000 0.000 0.196 47 D C 1.857 178.156 176.300 -0.002 0.000 0.992 47 D CA 2.338 56.339 54.000 0.002 0.000 0.833 47 D CB 0.108 40.912 40.800 0.007 0.000 0.954 47 D HN 1.936 nan 8.370 nan 0.000 0.455 48 G N -1.038 107.765 108.800 0.005 0.000 3.302 48 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.216 48 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.216 48 G C 0.685 175.601 174.900 0.028 0.000 1.008 48 G CA -0.066 45.035 45.100 0.002 0.000 0.852 48 G HN 0.687 nan 8.290 nan 0.000 0.485 49 G N 0.755 109.578 108.800 0.038 0.000 2.553 49 G HA2 0.548 4.508 3.960 -0.000 0.000 0.278 49 G HA3 0.548 4.508 3.960 -0.000 0.000 0.278 49 G C -2.264 172.675 174.900 0.065 0.000 1.349 49 G CA -0.788 44.350 45.100 0.063 0.000 1.037 49 G HN 0.176 nan 8.290 nan 0.000 0.508 50 P HA 0.093 nan 4.420 nan 0.000 0.263 50 P C 0.931 178.251 177.300 0.034 0.000 1.168 50 P CA 1.882 65.014 63.100 0.053 0.000 0.759 50 P CB 0.591 32.319 31.700 0.046 0.000 0.782 51 G N 1.401 110.216 108.800 0.025 0.000 2.241 51 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 51 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 51 G C 0.282 175.191 174.900 0.015 0.000 0.998 51 G CA 0.157 45.266 45.100 0.015 0.000 0.621 51 G HN 0.624 nan 8.290 nan 0.000 0.519 52 T N 2.169 116.736 114.554 0.022 0.000 2.888 52 T HA 0.517 4.867 4.350 -0.000 0.000 0.301 52 T C 0.608 175.315 174.700 0.011 0.000 1.001 52 T CA 0.204 62.313 62.100 0.016 0.000 1.147 52 T CB 1.223 70.103 68.868 0.019 0.000 0.931 52 T HN 0.369 nan 8.240 nan 0.000 0.541 53 L N 3.976 125.200 121.223 0.001 0.000 2.325 53 L HA 0.485 4.824 4.340 -0.000 0.000 0.279 53 L C 0.575 177.436 176.870 -0.015 0.000 1.054 53 L CA -0.633 54.205 54.840 -0.003 0.000 0.804 53 L CB 0.882 42.939 42.059 -0.004 0.000 1.200 53 L HN 0.411 nan 8.230 nan 0.000 0.436 54 K N 5.103 125.490 120.400 -0.022 0.000 2.559 54 K HA 0.486 4.806 4.320 -0.000 0.000 0.249 54 K C -1.054 175.523 176.600 -0.039 0.000 0.958 54 K CA -0.403 55.858 56.287 -0.045 0.000 0.901 54 K CB 2.034 34.488 32.500 -0.077 0.000 1.124 54 K HN 0.485 nan 8.250 nan 0.000 0.437 55 I N 4.954 125.506 120.570 -0.030 0.000 2.322 55 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 55 I C 0.125 176.229 176.117 -0.023 0.000 1.060 55 I CA -0.472 60.817 61.300 -0.019 0.000 1.309 55 I CB 0.317 38.312 38.000 -0.007 0.000 1.415 55 I HN 0.362 nan 8.210 nan 0.000 0.492 56 I N 5.642 126.198 120.570 -0.024 0.000 2.525 56 I HA 0.405 4.575 4.170 -0.000 0.000 0.301 56 I C -0.038 176.097 176.117 0.031 0.000 0.992 56 I CA -0.302 60.987 61.300 -0.019 0.000 1.162 56 I CB 2.035 39.991 38.000 -0.073 0.000 1.332 56 I HN 0.462 nan 8.210 nan 0.000 0.458 57 T N 5.665 120.267 114.554 0.081 0.000 2.841 57 T HA 0.631 4.981 4.350 -0.000 0.000 0.283 57 T C -0.321 174.447 174.700 0.114 0.000 1.000 57 T CA -0.617 61.531 62.100 0.079 0.000 0.977 57 T CB 1.536 70.441 68.868 0.062 0.000 0.979 57 T HN 0.240 nan 8.240 nan 0.000 0.446 58 L N 2.749 124.023 121.223 0.084 0.000 2.358 58 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 58 L C -2.117 174.787 176.870 0.057 0.000 1.032 58 L CA -2.687 52.207 54.840 0.091 0.000 0.805 58 L CB 0.785 42.895 42.059 0.085 0.000 1.253 58 L HN 0.360 nan 8.230 nan 0.000 0.452 59 P HA -0.050 nan 4.420 nan 0.000 0.267 59 P C -0.310 177.003 177.300 0.022 0.000 1.195 59 P CA 0.039 63.151 63.100 0.021 0.000 0.773 59 P CB 0.490 32.203 31.700 0.022 0.000 0.837 60 D N 1.798 122.204 120.400 0.010 0.000 2.103 60 D HA -0.110 4.530 4.640 -0.000 0.000 0.190 60 D C 1.566 177.873 176.300 0.012 0.000 0.997 60 D CA 1.851 55.856 54.000 0.009 0.000 0.833 60 D CB -0.677 40.124 40.800 0.002 0.000 0.961 60 D HN 0.522 nan 8.370 nan 0.000 0.447 61 G N -0.316 108.492 108.800 0.014 0.000 3.741 61 G HA2 0.482 4.442 3.960 -0.000 0.000 0.263 61 G HA3 0.482 4.442 3.960 -0.000 0.000 0.263 61 G C 0.300 175.213 174.900 0.022 0.000 1.175 61 G CA 0.089 45.197 45.100 0.014 0.000 1.642 61 G HN 0.307 nan 8.290 nan 0.000 0.644 62 G N 0.225 109.041 108.800 0.025 0.000 2.932 62 G HA2 0.620 4.580 3.960 -0.000 0.000 0.283 62 G HA3 0.620 4.580 3.960 -0.000 0.000 0.283 62 G C -0.947 173.957 174.900 0.006 0.000 1.336 62 G CA -0.900 44.221 45.100 0.034 0.000 1.056 62 G HN 0.078 nan 8.290 nan 0.000 0.522 63 P HA 0.100 nan 4.420 nan 0.000 0.212 63 P C 0.379 177.660 177.300 -0.033 0.000 1.180 63 P CA 0.698 63.758 63.100 -0.066 0.000 0.902 63 P CB -0.020 31.567 31.700 -0.189 0.000 0.778 64 I N -1.349 119.218 120.570 -0.005 0.000 2.428 64 I HA 0.208 4.378 4.170 -0.000 0.000 0.296 64 I C 1.000 177.137 176.117 0.033 0.000 0.985 64 I CA -0.255 61.054 61.300 0.016 0.000 1.260 64 I CB 1.548 39.552 38.000 0.007 0.000 1.389 64 I HN -0.211 nan 8.210 nan 0.000 0.484 65 T N 1.827 116.395 114.554 0.023 0.000 3.056 65 T HA 0.117 4.467 4.350 -0.000 0.000 0.241 65 T C 0.554 175.272 174.700 0.031 0.000 1.006 65 T CA 0.602 62.718 62.100 0.026 0.000 1.115 65 T CB 0.371 69.247 68.868 0.014 0.000 0.939 65 T HN 0.710 nan 8.240 nan 0.000 0.462 66 T N 3.036 117.604 114.554 0.024 0.000 2.900 66 T HA 0.751 5.101 4.350 -0.000 0.000 0.295 66 T C -0.761 173.952 174.700 0.021 0.000 1.044 66 T CA -0.862 61.251 62.100 0.022 0.000 0.995 66 T CB 1.980 70.855 68.868 0.012 0.000 1.072 66 T HN 0.345 nan 8.240 nan 0.000 0.473 67 M N 0.017 119.629 119.600 0.020 0.000 2.365 67 M HA 0.656 5.136 4.480 -0.000 0.000 0.287 67 M C -1.727 174.579 176.300 0.010 0.000 1.154 67 M CA -0.659 54.654 55.300 0.020 0.000 0.941 67 M CB 2.233 34.855 32.600 0.037 0.000 1.704 67 M HN 0.399 nan 8.290 nan 0.000 0.479 68 T N 4.107 118.668 114.554 0.012 0.000 2.807 68 T HA 0.727 5.077 4.350 -0.000 0.000 0.279 68 T C -0.612 174.099 174.700 0.018 0.000 0.993 68 T CA -0.618 61.486 62.100 0.005 0.000 0.970 68 T CB 1.467 70.336 68.868 0.002 0.000 0.950 68 T HN 0.606 nan 8.240 nan 0.000 0.441 69 L N 2.719 123.951 121.223 0.014 0.000 2.346 69 L HA 0.640 4.980 4.340 -0.000 0.000 0.276 69 L C 0.249 177.136 176.870 0.028 0.000 1.006 69 L CA -0.985 53.880 54.840 0.042 0.000 0.817 69 L CB 1.910 43.986 42.059 0.030 0.000 1.272 69 L HN 0.361 nan 8.230 nan 0.000 0.421 70 R N 2.872 123.393 120.500 0.036 0.000 2.445 70 R HA 0.579 4.919 4.340 -0.000 0.000 0.308 70 R C -0.930 175.390 176.300 0.033 0.000 0.961 70 R CA -0.702 55.411 56.100 0.021 0.000 0.862 70 R CB 1.420 31.720 30.300 0.001 0.000 1.144 70 R HN 0.587 nan 8.270 nan 0.000 0.447 71 I N 4.459 125.054 120.570 0.041 0.000 2.416 71 I HA 0.009 4.179 4.170 -0.000 0.000 0.288 71 I C 0.507 176.633 176.117 0.014 0.000 1.051 71 I CA -0.057 61.275 61.300 0.054 0.000 1.375 71 I CB 1.306 39.391 38.000 0.141 0.000 1.407 71 I HN 0.638 nan 8.210 nan 0.000 0.516 72 D N 4.444 124.817 120.400 -0.045 0.000 2.323 72 D HA 0.177 4.817 4.640 -0.000 0.000 0.218 72 D C 0.748 177.046 176.300 -0.003 0.000 0.973 72 D CA 0.577 54.548 54.000 -0.049 0.000 0.890 72 D CB 0.799 41.527 40.800 -0.121 0.000 1.011 72 D HN 0.676 nan 8.370 nan 0.000 0.499 73 G N -0.258 108.552 108.800 0.017 0.000 2.732 73 G HA2 0.470 4.430 3.960 -0.000 0.000 0.296 73 G HA3 0.470 4.430 3.960 -0.000 0.000 0.296 73 G C -1.742 173.296 174.900 0.230 0.000 1.448 73 G CA -0.401 44.758 45.100 0.099 0.000 0.911 73 G HN -0.073 nan 8.290 nan 0.000 0.528 74 V N 2.078 122.150 119.914 0.263 0.000 2.524 74 V HA 0.477 4.597 4.120 -0.000 0.000 0.297 74 V C -0.820 175.447 176.094 0.289 0.000 1.035 74 V CA -1.134 61.392 62.300 0.375 0.000 0.867 74 V CB 1.768 33.776 31.823 0.309 0.000 1.004 74 V HN 0.688 nan 8.190 nan 0.000 0.426 75 N N 4.133 123.016 118.700 0.304 0.000 2.564 75 N HA 0.333 5.073 4.740 -0.000 0.000 0.248 75 N C 0.914 176.457 175.510 0.055 0.000 0.986 75 N CA -0.431 52.712 53.050 0.155 0.000 0.921 75 N CB 1.645 40.187 38.487 0.092 0.000 1.136 75 N HN 0.605 nan 8.380 nan 0.000 0.509 76 K N 2.069 122.513 120.400 0.074 0.000 2.057 76 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 76 K C 0.808 177.273 176.600 -0.225 0.000 1.049 76 K CA 1.367 57.619 56.287 -0.057 0.000 0.931 76 K CB 0.334 32.898 32.500 0.107 0.000 0.714 76 K HN 0.453 nan 8.250 nan 0.000 0.440 77 E N 0.689 120.827 120.200 -0.104 0.000 2.204 77 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 77 E C 1.668 178.192 176.600 -0.126 0.000 0.989 77 E CA 1.106 57.448 56.400 -0.097 0.000 0.824 77 E CB 0.036 29.711 29.700 -0.041 0.000 0.756 77 E HN 0.361 nan 8.360 nan 0.000 0.477 78 A N 0.163 122.904 122.820 -0.132 0.000 2.267 78 A HA 0.184 4.504 4.320 -0.000 0.000 0.213 78 A C 0.589 178.068 177.584 -0.174 0.000 1.192 78 A CA -0.178 51.795 52.037 -0.105 0.000 0.851 78 A CB -0.170 18.809 19.000 -0.034 0.000 0.881 78 A HN 0.231 nan 8.150 nan 0.000 0.494 79 L N 0.295 121.274 121.223 -0.407 0.000 3.677 79 L HA -0.181 4.159 4.340 -0.000 0.000 0.464 79 L C -0.322 176.484 176.870 -0.106 0.000 1.278 79 L CA 0.389 54.855 54.840 -0.624 0.000 0.806 79 L CB -2.640 39.192 42.059 -0.379 0.000 1.610 79 L HN 0.274 nan 8.230 nan 0.000 0.867 80 T N 0.409 115.011 114.554 0.080 0.000 2.893 80 T HA 0.772 5.122 4.350 -0.000 0.000 0.291 80 T C -1.005 174.014 174.700 0.530 0.000 1.028 80 T CA -0.432 61.830 62.100 0.271 0.000 0.995 80 T CB 2.417 71.378 68.868 0.156 0.000 1.051 80 T HN 0.197 nan 8.240 nan 0.000 0.470 81 F N 2.675 122.796 119.950 0.285 0.000 2.605 81 F HA 0.461 4.988 4.527 0.000 0.000 0.320 81 F C -1.809 174.111 175.800 0.200 0.000 1.159 81 F CA -1.133 57.026 58.000 0.264 0.000 0.999 81 F CB 1.559 40.723 39.000 0.273 0.000 1.258 81 F HN 0.425 nan 8.300 nan 0.000 0.464 82 D N 6.283 126.460 120.400 -0.370 0.000 2.505 82 D HA 0.405 5.045 4.640 -0.000 0.000 0.249 82 D C -1.489 174.466 176.300 -0.576 0.000 1.082 82 D CA 0.082 53.788 54.000 -0.491 0.000 0.839 82 D CB 2.480 43.104 40.800 -0.293 0.000 1.317 82 D HN 0.569 nan 8.370 nan 0.000 0.497 83 Y N -1.670 118.217 120.300 -0.688 0.000 2.552 83 Y HA 0.619 5.169 4.550 -0.000 0.000 0.337 83 Y C -1.358 174.352 175.900 -0.316 0.000 1.094 83 Y CA -0.897 56.914 58.100 -0.481 0.000 1.028 83 Y CB 1.283 39.431 38.460 -0.520 0.000 1.321 83 Y HN 0.069 nan 8.280 nan 0.000 0.456 84 S N 1.685 117.305 115.700 -0.134 0.000 2.532 84 S HA 0.667 5.137 4.470 -0.000 0.000 0.301 84 S C -1.012 173.583 174.600 -0.007 0.000 1.083 84 S CA -0.911 57.204 58.200 -0.143 0.000 1.025 84 S CB 1.925 65.058 63.200 -0.113 0.000 1.056 84 S HN 0.594 nan 8.310 nan 0.000 0.494 85 V N 3.703 123.606 119.914 -0.019 0.000 2.406 85 V HA 0.299 4.419 4.120 -0.000 0.000 0.272 85 V C 0.826 176.924 176.094 0.006 0.000 1.043 85 V CA -0.212 62.103 62.300 0.025 0.000 0.915 85 V CB 0.422 32.267 31.823 0.036 0.000 0.988 85 V HN 0.927 nan 8.190 nan 0.000 0.466 86 I N -0.426 120.149 120.570 0.007 0.000 4.288 86 I HA 0.607 4.777 4.170 -0.000 0.000 0.331 86 I C 0.202 176.318 176.117 -0.002 0.000 1.322 86 I CA 0.219 61.517 61.300 -0.003 0.000 1.149 86 I CB 0.895 38.889 38.000 -0.010 0.000 1.112 86 I HN 0.559 nan 8.210 nan 0.000 0.403 87 D N 0.052 120.453 120.400 0.001 0.000 2.671 87 D HA 0.632 5.272 4.640 -0.000 0.000 0.273 87 D C -0.523 175.776 176.300 -0.001 0.000 1.264 87 D CA 0.869 54.867 54.000 -0.003 0.000 0.788 87 D CB 2.138 42.936 40.800 -0.003 0.000 1.324 87 D HN 0.452 nan 8.370 nan 0.000 0.424 88 G N 0.773 109.569 108.800 -0.007 0.000 2.619 88 G HA2 0.020 3.979 3.960 -0.000 0.000 0.686 88 G HA3 0.020 3.979 3.960 -0.000 0.000 0.686 88 G C 0.057 174.946 174.900 -0.019 0.000 1.256 88 G CA 0.187 45.283 45.100 -0.006 0.000 0.826 88 G HN 0.685 nan 8.290 nan 0.000 0.619 89 D N -0.793 119.597 120.400 -0.018 0.000 2.336 89 D HA 0.095 4.735 4.640 -0.000 0.000 0.229 89 D C 1.966 178.239 176.300 -0.044 0.000 1.061 89 D CA 0.361 54.339 54.000 -0.037 0.000 0.875 89 D CB 0.092 40.876 40.800 -0.028 0.000 0.904 89 D HN 0.512 nan 8.370 nan 0.000 0.525 90 I N 0.140 120.699 120.570 -0.018 0.000 2.756 90 I HA -0.135 4.035 4.170 -0.000 0.000 0.262 90 I C 1.585 177.676 176.117 -0.044 0.000 1.225 90 I CA 0.638 61.937 61.300 -0.001 0.000 1.472 90 I CB 0.008 38.039 38.000 0.051 0.000 1.094 90 I HN 0.167 nan 8.210 nan 0.000 0.454 91 L N 0.309 121.480 121.223 -0.087 0.000 2.599 91 L HA 0.047 4.387 4.340 -0.000 0.000 0.230 91 L C 1.219 177.838 176.870 -0.418 0.000 1.141 91 L CA -0.025 54.709 54.840 -0.176 0.000 0.877 91 L CB -0.311 41.685 42.059 -0.105 0.000 1.009 91 L HN 0.203 nan 8.230 nan 0.000 0.447 92 L N -1.057 119.967 121.223 -0.332 0.000 6.963 92 L HA -0.341 3.999 4.340 -0.000 0.000 0.053 92 L C 1.533 178.215 176.870 -0.312 0.000 1.740 92 L CA 1.032 55.645 54.840 -0.378 0.000 1.613 92 L CB -1.850 39.799 42.059 -0.683 0.000 2.780 92 L HN 0.249 nan 8.230 nan 0.000 1.092 93 G N -1.290 107.330 108.800 -0.300 0.000 2.576 93 G HA2 0.105 4.065 3.960 -0.000 0.000 0.210 93 G HA3 0.105 4.065 3.960 -0.000 0.000 0.210 93 G C 0.988 175.827 174.900 -0.102 0.000 1.143 93 G CA 0.853 45.885 45.100 -0.113 0.000 0.819 93 G HN 0.638 nan 8.290 nan 0.000 0.534 94 F N 0.872 120.834 119.950 0.021 0.000 2.187 94 F HA 0.403 4.930 4.527 -0.000 0.000 0.295 94 F C 0.961 176.790 175.800 0.048 0.000 1.091 94 F CA -0.635 57.381 58.000 0.026 0.000 1.308 94 F CB -0.462 38.547 39.000 0.014 0.000 1.030 94 F HN -0.165 nan 8.300 nan 0.000 0.487 95 I N 2.034 122.533 120.570 -0.119 0.000 2.452 95 I HA 0.024 4.194 4.170 -0.000 0.000 0.287 95 I C 1.490 177.642 176.117 0.058 0.000 1.079 95 I CA 0.169 61.512 61.300 0.072 0.000 1.387 95 I CB 1.143 39.158 38.000 0.024 0.000 1.404 95 I HN 0.287 nan 8.210 nan 0.000 0.522 96 E N 4.023 124.297 120.200 0.124 0.000 2.046 96 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 96 E C 0.220 176.859 176.600 0.066 0.000 0.982 96 E CA 0.863 57.311 56.400 0.081 0.000 0.800 96 E CB 0.433 30.185 29.700 0.087 0.000 0.756 96 E HN 0.785 nan 8.360 nan 0.000 0.449 97 S N -1.113 114.661 115.700 0.124 0.000 2.567 97 S HA 0.437 4.907 4.470 -0.000 0.000 0.270 97 S C -0.922 173.774 174.600 0.160 0.000 1.152 97 S CA -0.999 57.259 58.200 0.096 0.000 0.835 97 S CB 0.907 64.118 63.200 0.019 0.000 1.115 97 S HN 0.119 nan 8.310 nan 0.000 0.459 98 I N 1.498 122.090 120.570 0.036 0.000 2.355 98 I HA 0.426 4.596 4.170 -0.000 0.000 0.288 98 I C 0.003 176.019 176.117 -0.168 0.000 0.999 98 I CA -0.323 60.893 61.300 -0.140 0.000 1.163 98 I CB 1.594 39.435 38.000 -0.265 0.000 1.316 98 I HN 0.818 nan 8.210 nan 0.000 0.454 99 E N 6.827 126.947 120.200 -0.132 0.000 2.081 99 E HA 0.326 4.676 4.350 -0.000 0.000 0.281 99 E C -1.055 175.365 176.600 -0.300 0.000 0.986 99 E CA -0.504 55.806 56.400 -0.150 0.000 0.796 99 E CB 0.742 30.521 29.700 0.131 0.000 1.085 99 E HN 0.604 nan 8.360 nan 0.000 0.398 100 N N 2.803 121.156 118.700 -0.578 0.000 2.361 100 N HA 0.369 5.109 4.740 -0.000 0.000 0.302 100 N C -1.366 173.709 175.510 -0.725 0.000 1.074 100 N CA -0.645 52.017 53.050 -0.646 0.000 0.850 100 N CB 1.280 39.102 38.487 -1.108 0.000 1.228 100 N HN 0.418 nan 8.380 nan 0.000 0.491 101 H N 0.190 119.096 119.070 -0.273 0.000 2.924 101 H HA 0.343 4.899 4.556 -0.000 0.000 0.333 101 H C -1.135 174.174 175.328 -0.032 0.000 0.979 101 H CA -0.733 55.232 56.048 -0.139 0.000 1.326 101 H CB 1.752 31.461 29.762 -0.088 0.000 1.600 101 H HN 0.302 nan 8.280 nan 0.000 0.520 102 V N 3.230 123.243 119.914 0.164 0.000 2.547 102 V HA 0.612 4.732 4.120 -0.000 0.000 0.299 102 V C -0.917 175.305 176.094 0.213 0.000 1.040 102 V CA -0.407 62.019 62.300 0.209 0.000 0.913 102 V CB 1.653 33.671 31.823 0.325 0.000 0.992 102 V HN 0.431 nan 8.190 nan 0.000 0.449 103 V N 7.101 127.099 119.914 0.139 0.000 2.525 103 V HA 0.461 4.581 4.120 -0.000 0.000 0.299 103 V C -0.440 175.701 176.094 0.079 0.000 1.034 103 V CA -0.639 61.725 62.300 0.108 0.000 0.863 103 V CB 1.526 33.386 31.823 0.060 0.000 0.999 103 V HN 0.780 nan 8.190 nan 0.000 0.423 104 L N 5.282 126.557 121.223 0.087 0.000 2.312 104 L HA 0.641 4.981 4.340 -0.000 0.000 0.281 104 L C -0.271 176.610 176.870 0.018 0.000 1.070 104 L CA -0.167 54.708 54.840 0.058 0.000 0.805 104 L CB 1.738 43.852 42.059 0.092 0.000 1.174 104 L HN 0.391 nan 8.230 nan 0.000 0.434 105 V N 4.962 124.884 119.914 0.014 0.000 2.577 105 V HA 0.405 4.525 4.120 -0.000 0.000 0.303 105 V C -2.219 173.879 176.094 0.007 0.000 1.042 105 V CA -1.565 60.737 62.300 0.003 0.000 0.872 105 V CB 2.462 34.285 31.823 0.000 0.000 0.998 105 V HN 0.636 nan 8.190 nan 0.000 0.423 106 P HA 0.365 nan 4.420 nan 0.000 0.275 106 P C -0.322 176.982 177.300 0.007 0.000 1.228 106 P CA -0.053 63.051 63.100 0.007 0.000 0.786 106 P CB 0.726 32.426 31.700 -0.000 0.000 0.927 107 T N -2.165 112.396 114.554 0.012 0.000 2.949 107 T HA 0.621 4.971 4.350 -0.000 0.000 0.287 107 T C 1.106 175.811 174.700 0.009 0.000 1.034 107 T CA -0.434 61.672 62.100 0.010 0.000 1.018 107 T CB 1.325 70.201 68.868 0.014 0.000 1.135 107 T HN 0.226 nan 8.240 nan 0.000 0.532 108 A N 0.589 123.413 122.820 0.007 0.000 2.014 108 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 108 A C 1.692 179.281 177.584 0.007 0.000 1.163 108 A CA 1.509 53.550 52.037 0.006 0.000 0.652 108 A CB -1.098 17.905 19.000 0.004 0.000 0.808 108 A HN 0.978 nan 8.150 nan 0.000 0.449 109 D N -2.341 118.065 120.400 0.010 0.000 2.363 109 D HA 0.276 4.916 4.640 -0.000 0.000 0.220 109 D C 1.160 177.468 176.300 0.012 0.000 0.994 109 D CA 0.986 54.992 54.000 0.011 0.000 0.890 109 D CB -0.315 40.493 40.800 0.013 0.000 0.906 109 D HN 0.686 nan 8.370 nan 0.000 0.530 110 G N -1.479 107.328 108.800 0.013 0.000 2.163 110 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.213 110 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.213 110 G C 0.538 175.450 174.900 0.020 0.000 0.991 110 G CA -0.086 45.023 45.100 0.014 0.000 0.653 110 G HN 0.805 nan 8.290 nan 0.000 0.518 111 G N -0.536 108.279 108.800 0.025 0.000 2.890 111 G HA2 0.943 4.903 3.960 -0.000 0.000 0.189 111 G HA3 0.943 4.903 3.960 -0.000 0.000 0.189 111 G C 0.115 175.039 174.900 0.040 0.000 1.342 111 G CA 0.641 45.763 45.100 0.037 0.000 1.026 111 G HN 1.725 nan 8.290 nan 0.000 0.579 112 S N -1.728 114.004 115.700 0.054 0.000 2.625 112 S HA 0.709 5.179 4.470 -0.000 0.000 0.271 112 S C -1.193 173.438 174.600 0.051 0.000 1.161 112 S CA -0.812 57.421 58.200 0.054 0.000 0.820 112 S CB 1.631 64.876 63.200 0.075 0.000 1.137 112 S HN 0.657 nan 8.310 nan 0.000 0.470 113 I N 0.669 121.257 120.570 0.030 0.000 2.466 113 I HA 0.463 4.633 4.170 -0.000 0.000 0.289 113 I C -0.758 175.351 176.117 -0.014 0.000 1.026 113 I CA -0.758 60.542 61.300 -0.000 0.000 1.078 113 I CB 1.748 39.741 38.000 -0.012 0.000 1.249 113 I HN 0.831 nan 8.210 nan 0.000 0.429 114 C N 6.832 126.088 119.300 -0.074 0.000 2.255 114 C HA 0.405 4.865 4.460 -0.000 0.000 0.326 114 C C 0.124 175.042 174.990 -0.119 0.000 1.258 114 C CA -0.473 58.484 59.018 -0.101 0.000 1.676 114 C CB 0.022 27.643 27.740 -0.198 0.000 2.314 114 C HN 0.883 nan 8.230 nan 0.000 0.509 115 K N 4.560 124.931 120.400 -0.049 0.000 2.293 115 K HA 0.476 4.796 4.320 -0.000 0.000 0.267 115 K C -0.370 176.232 176.600 0.002 0.000 1.010 115 K CA 0.021 56.288 56.287 -0.033 0.000 0.875 115 K CB 1.096 33.587 32.500 -0.015 0.000 1.106 115 K HN 0.764 nan 8.250 nan 0.000 0.450 116 T N 2.116 116.670 114.554 -0.000 0.000 2.823 116 T HA 0.362 4.712 4.350 -0.000 0.000 0.279 116 T C -0.973 173.743 174.700 0.025 0.000 0.998 116 T CA -0.364 61.759 62.100 0.038 0.000 0.994 116 T CB 1.223 70.133 68.868 0.070 0.000 0.960 116 T HN 0.515 nan 8.240 nan 0.000 0.448 117 T N 4.091 118.660 114.554 0.025 0.000 2.833 117 T HA 0.682 5.032 4.350 -0.000 0.000 0.297 117 T C -0.294 174.395 174.700 -0.018 0.000 1.015 117 T CA -0.528 61.580 62.100 0.013 0.000 0.963 117 T CB 0.937 69.805 68.868 -0.000 0.000 0.955 117 T HN 0.880 nan 8.240 nan 0.000 0.449 118 A N 3.948 126.738 122.820 -0.050 0.000 2.301 118 A HA 0.837 5.157 4.320 -0.000 0.000 0.312 118 A C -0.325 177.138 177.584 -0.202 0.000 1.182 118 A CA -0.675 51.236 52.037 -0.211 0.000 0.826 118 A CB 0.257 19.072 19.000 -0.308 0.000 1.134 118 A HN 0.879 nan 8.150 nan 0.000 0.501 119 I N 2.538 122.927 120.570 -0.302 0.000 2.448 119 I HA 0.259 4.429 4.170 -0.000 0.000 0.281 119 I C -1.274 174.616 176.117 -0.378 0.000 1.027 119 I CA -0.099 61.058 61.300 -0.239 0.000 1.111 119 I CB 1.069 38.964 38.000 -0.175 0.000 1.236 119 I HN 0.533 nan 8.210 nan 0.000 0.452 120 F N 4.474 124.359 119.950 -0.109 0.000 2.438 120 F HA 0.281 4.808 4.527 -0.000 0.000 0.356 120 F C 0.900 176.599 175.800 -0.168 0.000 1.099 120 F CA -0.176 57.795 58.000 -0.049 0.000 1.185 120 F CB 0.345 39.385 39.000 0.067 0.000 1.115 120 F HN 0.361 nan 8.300 nan 0.000 0.526 121 H N 2.527 121.719 119.070 0.203 0.000 2.641 121 H HA 0.320 4.876 4.556 -0.000 0.000 0.295 121 H C -0.022 175.407 175.328 0.169 0.000 1.070 121 H CA -0.348 55.786 56.048 0.143 0.000 1.257 121 H CB 0.855 30.663 29.762 0.077 0.000 1.393 121 H HN 0.610 nan 8.280 nan 0.000 0.464 122 T N 0.819 115.520 114.554 0.244 0.000 2.940 122 T HA 0.499 4.849 4.350 -0.000 0.000 0.288 122 T C 0.044 174.841 174.700 0.163 0.000 1.045 122 T CA -1.298 60.939 62.100 0.229 0.000 1.018 122 T CB 2.053 71.065 68.868 0.241 0.000 1.151 122 T HN 0.322 nan 8.240 nan 0.000 0.529 123 K N 0.196 120.686 120.400 0.151 0.000 2.143 123 K HA 0.578 4.898 4.320 -0.000 0.000 0.272 123 K C 1.136 177.780 176.600 0.073 0.000 1.001 123 K CA -0.351 55.997 56.287 0.103 0.000 0.915 123 K CB 0.815 33.373 32.500 0.096 0.000 1.047 123 K HN 1.045 nan 8.250 nan 0.000 0.458 124 G N 2.371 111.203 108.800 0.053 0.000 2.168 124 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.263 124 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.263 124 G C -0.392 174.523 174.900 0.024 0.000 0.977 124 G CA 0.495 45.614 45.100 0.032 0.000 0.659 124 G HN 1.161 nan 8.290 nan 0.000 0.533 125 D N -2.181 118.240 120.400 0.035 0.000 4.733 125 D HA 0.307 4.947 4.640 -0.000 0.000 0.239 125 D C 0.167 176.465 176.300 -0.004 0.000 1.075 125 D CA 1.687 55.699 54.000 0.021 0.000 1.258 125 D CB -1.065 39.746 40.800 0.019 0.000 0.761 125 D HN 1.706 nan 8.370 nan 0.000 0.378 126 A N 1.724 124.538 122.820 -0.009 0.000 3.444 126 A HA 0.977 5.297 4.320 -0.000 0.000 0.189 126 A C 0.077 177.593 177.584 -0.114 0.000 1.542 126 A CA 0.177 52.178 52.037 -0.060 0.000 0.867 126 A CB 1.309 20.293 19.000 -0.026 0.000 1.712 126 A HN 1.293 nan 8.150 nan 0.000 0.556 127 V N -1.763 118.004 119.914 -0.245 0.000 3.155 127 V HA 0.336 4.456 4.120 -0.000 0.000 0.272 127 V C -1.458 174.331 176.094 -0.508 0.000 1.639 127 V CA -0.707 61.437 62.300 -0.260 0.000 1.006 127 V CB 1.361 33.079 31.823 -0.175 0.000 1.244 127 V HN 0.747 nan 8.190 nan 0.000 0.458 128 V N 2.894 122.600 119.914 -0.347 0.000 2.313 128 V HA 0.436 4.556 4.120 -0.000 0.000 0.278 128 V C -2.190 173.745 176.094 -0.265 0.000 1.017 128 V CA -1.642 60.436 62.300 -0.370 0.000 0.823 128 V CB 1.205 32.836 31.823 -0.319 0.000 1.010 128 V HN 0.795 nan 8.190 nan 0.000 0.443 129 P HA 0.060 nan 4.420 nan 0.000 0.269 129 P C 0.816 178.043 177.300 -0.121 0.000 1.211 129 P CA 0.057 63.069 63.100 -0.147 0.000 0.781 129 P CB 1.066 32.699 31.700 -0.111 0.000 0.877 130 E N 0.639 120.793 120.200 -0.077 0.000 2.230 130 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 130 E C 1.144 177.723 176.600 -0.034 0.000 0.987 130 E CA 0.469 56.835 56.400 -0.055 0.000 0.841 130 E CB 0.174 29.863 29.700 -0.018 0.000 0.783 130 E HN 0.367 nan 8.360 nan 0.000 0.481 131 E N 0.732 120.919 120.200 -0.021 0.000 2.347 131 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 131 E C 1.338 177.955 176.600 0.028 0.000 1.008 131 E CA 0.447 56.852 56.400 0.009 0.000 0.852 131 E CB 0.014 29.715 29.700 0.001 0.000 0.783 131 E HN 0.260 nan 8.360 nan 0.000 0.505 132 N N 0.362 119.057 118.700 -0.008 0.000 2.251 132 N HA 0.007 4.747 4.740 -0.000 0.000 0.181 132 N C 2.039 177.559 175.510 0.016 0.000 1.019 132 N CA 0.437 53.495 53.050 0.013 0.000 0.862 132 N CB -0.162 38.319 38.487 -0.011 0.000 0.992 132 N HN 0.162 nan 8.380 nan 0.000 0.429 133 I N 1.405 121.908 120.570 -0.112 0.000 2.226 133 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 133 I C 2.423 178.525 176.117 -0.026 0.000 1.100 133 I CA 1.101 62.299 61.300 -0.171 0.000 1.374 133 I CB -0.072 37.663 38.000 -0.442 0.000 1.057 133 I HN 0.080 nan 8.210 nan 0.000 0.413 134 K N 0.128 120.533 120.400 0.008 0.000 2.097 134 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 134 K C 2.344 178.996 176.600 0.085 0.000 1.049 134 K CA 1.568 57.882 56.287 0.045 0.000 0.933 134 K CB -0.218 32.310 32.500 0.046 0.000 0.717 134 K HN 0.269 nan 8.250 nan 0.000 0.442 135 Y N 0.894 121.197 120.300 0.006 0.000 2.224 135 Y HA -0.211 4.339 4.550 0.000 0.000 0.289 135 Y C 1.956 177.882 175.900 0.042 0.000 1.146 135 Y CA 1.643 59.757 58.100 0.024 0.000 1.182 135 Y CB -0.290 38.183 38.460 0.023 0.000 0.983 135 Y HN 0.125 nan 8.280 nan 0.000 0.524 136 A N 0.134 123.018 122.820 0.107 0.000 1.969 136 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 136 A C 2.088 179.678 177.584 0.009 0.000 1.169 136 A CA 1.687 53.760 52.037 0.060 0.000 0.635 136 A CB -0.820 18.282 19.000 0.170 0.000 0.810 136 A HN 0.684 nan 8.150 nan 0.000 0.445 137 N N -0.863 117.847 118.700 0.017 0.000 2.080 137 N HA -0.175 4.565 4.740 -0.000 0.000 0.189 137 N C 1.827 177.327 175.510 -0.017 0.000 1.036 137 N CA 1.347 54.406 53.050 0.015 0.000 0.846 137 N CB -0.127 38.375 38.487 0.025 0.000 1.015 137 N HN 0.574 nan 8.380 nan 0.000 0.423 138 E N 1.100 121.271 120.200 -0.049 0.000 2.068 138 E HA -0.246 4.104 4.350 -0.000 0.000 0.207 138 E C 2.085 178.622 176.600 -0.105 0.000 1.032 138 E CA 1.621 57.975 56.400 -0.076 0.000 0.839 138 E CB 0.093 29.726 29.700 -0.112 0.000 0.758 138 E HN 0.262 nan 8.360 nan 0.000 0.457 139 Q N -0.089 119.586 119.800 -0.209 0.000 2.016 139 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 139 Q C 2.081 178.062 176.000 -0.032 0.000 0.978 139 Q CA 1.046 56.736 55.803 -0.188 0.000 0.833 139 Q CB -0.479 28.057 28.738 -0.336 0.000 0.895 139 Q HN 0.382 nan 8.270 nan 0.000 0.427 140 N N 0.054 118.761 118.700 0.011 0.000 2.166 140 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 140 N C 1.692 177.294 175.510 0.154 0.000 1.019 140 N CA 1.515 54.628 53.050 0.104 0.000 0.856 140 N CB 0.044 38.600 38.487 0.116 0.000 0.993 140 N HN 0.251 nan 8.380 nan 0.000 0.426 141 T N 1.229 115.841 114.554 0.096 0.000 2.708 141 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 141 T C 2.058 176.866 174.700 0.181 0.000 1.037 141 T CA 1.335 63.508 62.100 0.123 0.000 1.146 141 T CB -0.347 68.556 68.868 0.058 0.000 0.865 141 T HN 0.318 nan 8.240 nan 0.000 0.435 142 A N 1.205 124.088 122.820 0.106 0.000 1.892 142 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 142 A C 2.276 179.933 177.584 0.121 0.000 1.188 142 A CA 1.569 53.662 52.037 0.092 0.000 0.631 142 A CB -0.948 18.074 19.000 0.036 0.000 0.822 142 A HN 0.408 nan 8.150 nan 0.000 0.447 143 L N -1.857 119.447 121.223 0.135 0.000 2.017 143 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 143 L C 2.259 179.254 176.870 0.207 0.000 1.073 143 L CA 2.202 57.118 54.840 0.128 0.000 0.745 143 L CB -0.584 41.542 42.059 0.113 0.000 0.894 143 L HN 0.458 nan 8.230 nan 0.000 0.432 144 F N 0.368 120.439 119.950 0.201 0.000 2.069 144 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 144 F C 2.376 178.292 175.800 0.193 0.000 1.113 144 F CA 1.897 60.075 58.000 0.297 0.000 1.214 144 F CB -0.246 38.882 39.000 0.213 0.000 0.978 144 F HN -0.029 nan 8.300 nan 0.000 0.474 145 K N 0.164 120.722 120.400 0.263 0.000 2.097 145 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 145 K C 2.255 178.875 176.600 0.032 0.000 1.049 145 K CA 1.149 57.510 56.287 0.123 0.000 0.933 145 K CB -0.599 31.998 32.500 0.162 0.000 0.717 145 K HN 0.401 nan 8.250 nan 0.000 0.442 146 A N 1.536 124.383 122.820 0.046 0.000 1.898 146 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 146 A C 2.131 179.721 177.584 0.011 0.000 1.181 146 A CA 0.964 53.017 52.037 0.026 0.000 0.620 146 A CB -0.501 18.511 19.000 0.020 0.000 0.819 146 A HN 0.220 nan 8.150 nan 0.000 0.442 147 L N 0.189 121.396 121.223 -0.025 0.000 1.955 147 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 147 L C 2.357 179.220 176.870 -0.011 0.000 1.072 147 L CA 2.883 57.705 54.840 -0.029 0.000 0.755 147 L CB -0.813 41.216 42.059 -0.049 0.000 0.888 147 L HN 0.614 nan 8.230 nan 0.000 0.432 148 E N -0.733 119.368 120.200 -0.165 0.000 2.136 148 E HA -0.351 3.999 4.350 -0.000 0.000 0.202 148 E C 1.992 178.565 176.600 -0.044 0.000 1.019 148 E CA 1.663 57.962 56.400 -0.169 0.000 0.819 148 E CB -0.298 29.235 29.700 -0.279 0.000 0.739 148 E HN 0.664 nan 8.360 nan 0.000 0.458 149 A N 0.192 123.009 122.820 -0.004 0.000 1.858 149 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 149 A C 2.089 179.698 177.584 0.041 0.000 1.190 149 A CA 1.657 53.707 52.037 0.023 0.000 0.617 149 A CB -1.110 17.914 19.000 0.040 0.000 0.827 149 A HN 0.623 nan 8.150 nan 0.000 0.443 150 Y N 0.617 120.890 120.300 -0.044 0.000 2.207 150 Y HA -0.170 4.380 4.550 0.000 0.000 0.287 150 Y C 1.906 177.784 175.900 -0.037 0.000 1.156 150 Y CA 1.849 59.925 58.100 -0.039 0.000 1.182 150 Y CB -0.263 38.169 38.460 -0.046 0.000 0.979 150 Y HN 0.227 nan 8.280 nan 0.000 0.521 151 L N -0.576 120.616 121.223 -0.051 0.000 2.056 151 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 151 L C 2.342 179.126 176.870 -0.144 0.000 1.078 151 L CA 1.331 56.098 54.840 -0.122 0.000 0.749 151 L CB -0.528 41.521 42.059 -0.017 0.000 0.901 151 L HN 0.227 nan 8.230 nan 0.000 0.433 152 I N 0.025 120.538 120.570 -0.095 0.000 2.361 152 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 152 I C 2.714 178.769 176.117 -0.103 0.000 1.133 152 I CA 1.116 62.371 61.300 -0.075 0.000 1.413 152 I CB -0.397 37.578 38.000 -0.041 0.000 1.073 152 I HN 0.180 nan 8.210 nan 0.000 0.424 153 A N 0.141 122.874 122.820 -0.145 0.000 1.968 153 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 153 A C 1.248 178.705 177.584 -0.211 0.000 1.169 153 A CA 0.908 52.853 52.037 -0.153 0.000 0.638 153 A CB -0.396 18.521 19.000 -0.139 0.000 0.812 153 A HN 0.409 nan 8.150 nan 0.000 0.446 154 N N 0.000 118.500 118.700 -0.333 0.000 1.763 154 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 154 N CA 0.000 52.849 53.050 -0.335 0.000 0.885 154 N CB 0.000 38.104 38.487 -0.638 0.000 1.341 154 N HN 0.000 nan 8.380 nan 0.000 0.667