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 1n3e_1_A DATA FIRST_RESID 3 DATA SEQUENCE TKYNKEFLLY LAGFVDGDGS IIAQIKPNQS YKFKHQLSLT FQVTQKTQRR DATA SEQUENCE WFLDKLVDEI GVGYVRDRGS VSDYILSEIK PLHNFLTQLQ PFLKLKQKQA DATA SEQUENCE NLVLKIIEQL PSAKESPDKF LEVCTWVDQI AALNDSKTRK TTSETVRAVL DATA SEQUENCE D 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.402 174.700 -0.497 0.000 1.109 3 T CA 0.000 61.947 62.100 -0.254 0.000 1.349 3 T CB 0.000 68.798 68.868 -0.117 0.000 0.612 4 K N 2.305 122.424 120.400 -0.469 0.000 2.394 4 K HA 0.711 5.031 4.320 -0.000 0.000 0.260 4 K C -0.994 175.362 176.600 -0.406 0.000 0.967 4 K CA -0.507 55.544 56.287 -0.393 0.000 0.855 4 K CB 0.710 33.121 32.500 -0.147 0.000 1.101 4 K HN 0.540 nan 8.250 nan 0.000 0.433 5 Y N 0.678 121.043 120.300 0.108 0.000 2.374 5 Y HA 0.261 4.811 4.550 -0.000 0.000 0.322 5 Y C 1.040 177.021 175.900 0.135 0.000 1.275 5 Y CA -0.829 57.355 58.100 0.139 0.000 1.307 5 Y CB 0.565 39.193 38.460 0.281 0.000 1.282 5 Y HN 0.489 nan 8.280 nan 0.000 0.509 6 N N 1.855 120.746 118.700 0.318 0.000 2.497 6 N HA -0.038 4.702 4.740 -0.000 0.000 0.268 6 N C 0.911 176.552 175.510 0.219 0.000 1.171 6 N CA 0.050 53.224 53.050 0.207 0.000 0.948 6 N CB 0.849 39.420 38.487 0.140 0.000 1.069 6 N HN 0.814 nan 8.380 nan 0.000 0.460 7 K N 3.531 124.001 120.400 0.117 0.000 2.063 7 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 7 K C 1.079 177.611 176.600 -0.113 0.000 1.048 7 K CA 1.346 57.636 56.287 0.005 0.000 0.928 7 K CB 0.148 32.661 32.500 0.022 0.000 0.713 7 K HN 0.586 nan 8.250 nan 0.000 0.442 8 E N 0.146 120.338 120.200 -0.013 0.000 2.085 8 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 8 E C 1.943 178.569 176.600 0.044 0.000 0.994 8 E CA 1.177 57.571 56.400 -0.011 0.000 0.801 8 E CB -0.406 29.312 29.700 0.031 0.000 0.743 8 E HN 0.387 nan 8.360 nan 0.000 0.453 9 F N 1.950 121.877 119.950 -0.038 0.000 2.102 9 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 9 F C 2.175 177.987 175.800 0.020 0.000 1.105 9 F CA 1.215 59.215 58.000 -0.000 0.000 1.239 9 F CB -0.373 38.630 39.000 0.005 0.000 0.991 9 F HN -0.121 nan 8.300 nan 0.000 0.474 10 L N -0.319 120.787 121.223 -0.195 0.000 2.083 10 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 10 L C 2.552 179.190 176.870 -0.388 0.000 1.083 10 L CA 1.092 55.742 54.840 -0.318 0.000 0.752 10 L CB -0.779 41.248 42.059 -0.054 0.000 0.899 10 L HN 0.248 nan 8.230 nan 0.000 0.433 11 L N -1.519 119.372 121.223 -0.555 0.000 2.017 11 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 11 L C 2.624 179.392 176.870 -0.170 0.000 1.073 11 L CA 1.453 55.998 54.840 -0.491 0.000 0.745 11 L CB -0.543 41.243 42.059 -0.455 0.000 0.894 11 L HN 0.200 nan 8.230 nan 0.000 0.432 12 Y N -0.046 120.134 120.300 -0.199 0.000 2.145 12 Y HA -0.289 4.261 4.550 -0.000 0.000 0.286 12 Y C 2.323 178.184 175.900 -0.065 0.000 1.145 12 Y CA 1.611 59.659 58.100 -0.087 0.000 1.148 12 Y CB -0.149 38.284 38.460 -0.045 0.000 0.981 12 Y HN 0.046 nan 8.280 nan 0.000 0.507 13 L N 0.731 121.888 121.223 -0.109 0.000 2.083 13 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 13 L C 2.447 179.303 176.870 -0.023 0.000 1.083 13 L CA 1.976 56.741 54.840 -0.124 0.000 0.752 13 L CB -1.286 40.518 42.059 -0.425 0.000 0.899 13 L HN 0.316 nan 8.230 nan 0.000 0.433 14 A N -0.669 122.119 122.820 -0.053 0.000 1.902 14 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 14 A C 2.334 179.919 177.584 0.002 0.000 1.181 14 A CA 1.575 53.627 52.037 0.025 0.000 0.623 14 A CB -1.486 17.567 19.000 0.089 0.000 0.818 14 A HN 0.505 nan 8.150 nan 0.000 0.443 15 G N -1.783 106.978 108.800 -0.065 0.000 2.408 15 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 15 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 15 G C 1.433 176.259 174.900 -0.123 0.000 1.150 15 G CA 0.998 46.038 45.100 -0.099 0.000 0.776 15 G HN 0.446 nan 8.290 nan 0.000 0.542 16 F N 0.980 120.767 119.950 -0.271 0.000 2.186 16 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 16 F C 2.659 178.418 175.800 -0.070 0.000 1.090 16 F CA 0.960 58.839 58.000 -0.202 0.000 1.307 16 F CB 0.020 38.916 39.000 -0.173 0.000 1.019 16 F HN 0.001 nan 8.300 nan 0.000 0.489 17 V N -0.042 119.937 119.914 0.108 0.000 2.358 17 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 17 V C 1.978 178.061 176.094 -0.019 0.000 1.047 17 V CA 2.115 64.480 62.300 0.108 0.000 1.035 17 V CB -0.613 31.380 31.823 0.283 0.000 0.658 17 V HN 0.212 nan 8.190 nan 0.000 0.452 18 D N 0.350 120.730 120.400 -0.033 0.000 2.221 18 D HA -0.113 4.527 4.640 -0.000 0.000 0.204 18 D C 2.000 178.229 176.300 -0.119 0.000 0.982 18 D CA 1.528 55.494 54.000 -0.057 0.000 0.857 18 D CB -0.253 40.517 40.800 -0.050 0.000 0.934 18 D HN 0.502 nan 8.370 nan 0.000 0.475 19 G N -0.005 108.671 108.800 -0.208 0.000 2.518 19 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.213 19 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.213 19 G C 0.931 175.646 174.900 -0.308 0.000 1.226 19 G CA 0.277 45.204 45.100 -0.288 0.000 0.822 19 G HN 0.090 nan 8.290 nan 0.000 0.546 20 D N 0.360 120.502 120.400 -0.430 0.000 2.479 20 D HA 0.239 4.879 4.640 -0.000 0.000 0.218 20 D C 1.133 177.327 176.300 -0.177 0.000 1.177 20 D CA -0.026 53.788 54.000 -0.309 0.000 0.830 20 D CB 0.897 41.467 40.800 -0.382 0.000 1.014 20 D HN 0.273 nan 8.370 nan 0.000 0.503 21 G N -0.129 108.591 108.800 -0.134 0.000 2.537 21 G HA2 0.477 4.437 3.960 -0.000 0.000 0.297 21 G HA3 0.477 4.437 3.960 -0.000 0.000 0.297 21 G C -0.553 174.283 174.900 -0.107 0.000 1.310 21 G CA -0.302 44.734 45.100 -0.105 0.000 1.027 21 G HN 0.043 nan 8.290 nan 0.000 0.505 22 S N -1.405 114.209 115.700 -0.144 0.000 2.543 22 S HA 0.512 4.982 4.470 -0.000 0.000 0.273 22 S C -1.218 173.355 174.600 -0.046 0.000 1.152 22 S CA -0.642 57.508 58.200 -0.084 0.000 0.910 22 S CB 0.954 64.098 63.200 -0.094 0.000 1.105 22 S HN 0.442 nan 8.310 nan 0.000 0.465 23 I N 5.448 126.040 120.570 0.037 0.000 2.390 23 I HA 0.468 4.638 4.170 -0.000 0.000 0.283 23 I C -0.808 175.344 176.117 0.059 0.000 1.016 23 I CA -0.443 60.922 61.300 0.108 0.000 1.151 23 I CB 1.140 39.229 38.000 0.148 0.000 1.293 23 I HN 0.510 nan 8.210 nan 0.000 0.458 24 I N 5.368 125.969 120.570 0.052 0.000 2.474 24 I HA 0.722 4.892 4.170 -0.000 0.000 0.294 24 I C 0.012 176.155 176.117 0.042 0.000 1.005 24 I CA -0.662 60.656 61.300 0.031 0.000 1.113 24 I CB 2.046 40.049 38.000 0.005 0.000 1.289 24 I HN 0.525 nan 8.210 nan 0.000 0.436 25 A N 6.056 128.894 122.820 0.031 0.000 2.343 25 A HA 0.756 5.076 4.320 -0.000 0.000 0.308 25 A C -0.893 176.694 177.584 0.006 0.000 1.092 25 A CA -0.535 51.518 52.037 0.028 0.000 0.751 25 A CB 1.321 20.342 19.000 0.036 0.000 1.203 25 A HN 0.753 nan 8.150 nan 0.000 0.452 26 Q N 1.548 121.348 119.800 0.000 0.000 2.397 26 Q HA 0.582 4.922 4.340 -0.000 0.000 0.275 26 Q C -1.362 174.623 176.000 -0.025 0.000 1.090 26 Q CA -0.630 55.166 55.803 -0.012 0.000 0.809 26 Q CB 2.722 31.461 28.738 0.001 0.000 1.362 26 Q HN 0.689 nan 8.270 nan 0.000 0.431 27 I N 2.123 122.669 120.570 -0.041 0.000 2.306 27 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 27 I C -0.392 175.734 176.117 0.014 0.000 1.036 27 I CA -0.406 60.865 61.300 -0.048 0.000 1.221 27 I CB 0.617 38.533 38.000 -0.141 0.000 1.385 27 I HN 0.260 nan 8.210 nan 0.000 0.472 28 K N 8.274 128.702 120.400 0.045 0.000 2.253 28 K HA 0.366 4.686 4.320 -0.000 0.000 0.277 28 K C -2.415 174.279 176.600 0.155 0.000 1.053 28 K CA -1.675 54.654 56.287 0.072 0.000 0.892 28 K CB 1.110 33.618 32.500 0.012 0.000 1.102 28 K HN 0.256 nan 8.250 nan 0.000 0.469 29 P HA -0.014 nan 4.420 nan 0.000 0.271 29 P C -1.067 176.292 177.300 0.099 0.000 1.216 29 P CA 0.031 63.257 63.100 0.211 0.000 0.771 29 P CB 0.503 32.330 31.700 0.212 0.000 0.864 30 N N 2.104 120.839 118.700 0.059 0.000 4.383 30 N HA -0.018 4.722 4.740 -0.000 0.000 0.183 30 N C 0.509 176.095 175.510 0.126 0.000 1.040 30 N CA -0.287 52.861 53.050 0.164 0.000 1.126 30 N CB 0.749 39.483 38.487 0.412 0.000 1.593 30 N HN -0.006 nan 8.380 nan 0.000 0.856 31 Q N 0.558 120.367 119.800 0.015 0.000 2.135 31 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 31 Q C 1.866 177.825 176.000 -0.069 0.000 0.981 31 Q CA 1.834 57.617 55.803 -0.033 0.000 0.856 31 Q CB -0.218 28.493 28.738 -0.044 0.000 0.902 31 Q HN 0.621 nan 8.270 nan 0.000 0.425 32 S N -0.952 114.671 115.700 -0.128 0.000 2.407 32 S HA -0.170 4.299 4.470 -0.000 0.000 0.235 32 S C 0.017 174.397 174.600 -0.366 0.000 1.036 32 S CA 0.614 58.642 58.200 -0.286 0.000 1.013 32 S CB -0.206 62.740 63.200 -0.424 0.000 0.820 32 S HN 0.357 nan 8.310 nan 0.000 0.476 33 Y N 1.943 122.195 120.300 -0.080 0.000 2.336 33 Y HA 0.283 4.833 4.550 -0.000 0.000 0.331 33 Y C 1.350 177.140 175.900 -0.184 0.000 1.211 33 Y CA -0.172 57.867 58.100 -0.103 0.000 1.346 33 Y CB 0.523 38.952 38.460 -0.052 0.000 1.271 33 Y HN 0.086 nan 8.280 nan 0.000 0.538 34 K N 1.288 121.612 120.400 -0.127 0.000 2.052 34 K HA -0.219 4.101 4.320 -0.000 0.000 0.215 34 K C 0.462 176.749 176.600 -0.522 0.000 1.053 34 K CA 2.112 58.154 56.287 -0.409 0.000 0.934 34 K CB -0.271 31.866 32.500 -0.605 0.000 0.717 34 K HN 0.626 nan 8.250 nan 0.000 0.450 35 F N 1.254 121.064 119.950 -0.234 0.000 2.660 35 F HA 0.272 4.799 4.527 -0.000 0.000 0.297 35 F C 0.079 175.766 175.800 -0.188 0.000 1.132 35 F CA -0.202 57.606 58.000 -0.319 0.000 1.372 35 F CB 0.676 39.186 39.000 -0.817 0.000 1.003 35 F HN 0.018 nan 8.300 nan 0.000 0.524 36 K N -0.746 119.642 120.400 -0.019 0.000 3.349 36 K HA -0.274 4.046 4.320 -0.000 0.000 0.310 36 K C -0.865 175.535 176.600 -0.334 0.000 1.267 36 K CA 0.931 57.136 56.287 -0.136 0.000 0.920 36 K CB -2.516 29.849 32.500 -0.225 0.000 1.240 36 K HN 0.522 nan 8.250 nan 0.000 0.453 37 H N -0.987 118.148 119.070 0.108 0.000 2.974 37 H HA 0.367 4.923 4.556 -0.000 0.000 0.366 37 H C -0.485 174.786 175.328 -0.096 0.000 1.155 37 H CA -0.764 55.319 56.048 0.059 0.000 1.186 37 H CB 1.877 31.767 29.762 0.215 0.000 1.799 37 H HN 0.141 nan 8.280 nan 0.000 0.541 38 Q N 3.254 122.906 119.800 -0.246 0.000 2.312 38 Q HA 0.431 4.771 4.340 -0.000 0.000 0.263 38 Q C -1.292 174.675 176.000 -0.054 0.000 0.995 38 Q CA -0.902 54.654 55.803 -0.413 0.000 0.853 38 Q CB 1.443 29.581 28.738 -1.001 0.000 1.300 38 Q HN 0.614 nan 8.270 nan 0.000 0.448 39 L N 2.466 123.717 121.223 0.047 0.000 2.305 39 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 39 L C -0.047 176.833 176.870 0.016 0.000 1.085 39 L CA -0.241 54.612 54.840 0.022 0.000 0.813 39 L CB 1.614 43.685 42.059 0.019 0.000 1.157 39 L HN 0.588 nan 8.230 nan 0.000 0.436 40 S N 4.148 119.855 115.700 0.012 0.000 2.526 40 S HA 0.790 5.260 4.470 -0.000 0.000 0.293 40 S C -0.856 173.770 174.600 0.043 0.000 1.092 40 S CA -0.568 57.650 58.200 0.030 0.000 0.980 40 S CB 1.031 64.245 63.200 0.022 0.000 1.048 40 S HN 0.432 nan 8.310 nan 0.000 0.483 41 L N 3.163 124.424 121.223 0.063 0.000 2.386 41 L HA 0.668 5.008 4.340 -0.000 0.000 0.271 41 L C -0.688 176.232 176.870 0.084 0.000 0.993 41 L CA -0.539 54.348 54.840 0.078 0.000 0.819 41 L CB 2.658 44.778 42.059 0.102 0.000 1.294 41 L HN 0.605 nan 8.230 nan 0.000 0.414 42 T N 1.665 116.269 114.554 0.084 0.000 2.971 42 T HA 0.431 4.781 4.350 -0.000 0.000 0.304 42 T C -1.243 173.529 174.700 0.121 0.000 1.038 42 T CA -0.433 61.709 62.100 0.071 0.000 1.007 42 T CB 1.681 70.550 68.868 0.003 0.000 1.055 42 T HN 0.305 nan 8.240 nan 0.000 0.451 43 F N 4.362 124.316 119.950 0.006 0.000 2.444 43 F HA 0.654 5.181 4.527 -0.000 0.000 0.342 43 F C -0.172 175.621 175.800 -0.011 0.000 1.121 43 F CA -0.535 57.495 58.000 0.050 0.000 0.997 43 F CB 1.065 40.146 39.000 0.136 0.000 1.130 43 F HN 0.633 nan 8.300 nan 0.000 0.454 44 Q N 4.858 124.166 119.800 -0.820 0.000 2.416 44 Q HA 0.762 5.102 4.340 -0.000 0.000 0.281 44 Q C -2.404 173.251 176.000 -0.575 0.000 1.067 44 Q CA -1.078 54.353 55.803 -0.621 0.000 0.809 44 Q CB 2.636 31.187 28.738 -0.313 0.000 1.418 44 Q HN 0.517 nan 8.270 nan 0.000 0.411 45 V N 1.820 121.584 119.914 -0.251 0.000 2.525 45 V HA 0.467 4.587 4.120 -0.000 0.000 0.299 45 V C -0.611 175.504 176.094 0.035 0.000 1.034 45 V CA -0.454 61.825 62.300 -0.034 0.000 0.863 45 V CB 1.939 33.855 31.823 0.155 0.000 0.999 45 V HN 0.952 nan 8.190 nan 0.000 0.423 46 T N 4.184 118.752 114.554 0.023 0.000 2.929 46 T HA 0.767 5.117 4.350 -0.000 0.000 0.284 46 T C -0.705 174.025 174.700 0.050 0.000 1.014 46 T CA -0.510 61.597 62.100 0.013 0.000 1.051 46 T CB 1.711 70.559 68.868 -0.033 0.000 1.028 46 T HN 0.648 nan 8.240 nan 0.000 0.485 47 Q N 1.037 120.854 119.800 0.028 0.000 2.545 47 Q HA 0.293 4.633 4.340 -0.000 0.000 0.273 47 Q C -1.253 174.744 176.000 -0.005 0.000 0.975 47 Q CA -0.696 55.114 55.803 0.012 0.000 0.876 47 Q CB 1.455 30.203 28.738 0.017 0.000 1.472 47 Q HN 0.605 nan 8.270 nan 0.000 0.389 48 K N 0.825 121.217 120.400 -0.014 0.000 2.550 48 K HA 0.003 4.323 4.320 -0.000 0.000 0.280 48 K C 0.135 176.740 176.600 0.009 0.000 0.987 48 K CA 1.077 57.362 56.287 -0.002 0.000 1.048 48 K CB 0.438 32.937 32.500 -0.002 0.000 0.879 48 K HN 0.750 nan 8.250 nan 0.000 0.491 49 T N 3.520 118.087 114.554 0.023 0.000 2.881 49 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 49 T C 1.382 176.121 174.700 0.065 0.000 1.068 49 T CA 1.742 63.865 62.100 0.039 0.000 1.131 49 T CB -0.148 68.745 68.868 0.042 0.000 0.871 49 T HN 0.761 nan 8.240 nan 0.000 0.479 50 Q N 0.799 120.642 119.800 0.072 0.000 2.437 50 Q HA 0.050 4.390 4.340 -0.000 0.000 0.210 50 Q C 1.823 177.933 176.000 0.185 0.000 0.972 50 Q CA 0.928 56.802 55.803 0.119 0.000 0.903 50 Q CB -0.178 28.622 28.738 0.104 0.000 0.967 50 Q HN 0.316 nan 8.270 nan 0.000 0.486 51 R N 0.534 121.082 120.500 0.080 0.000 2.432 51 R HA 0.169 4.509 4.340 -0.000 0.000 0.260 51 R C 1.617 177.728 176.300 -0.315 0.000 0.935 51 R CA 0.011 56.066 56.100 -0.076 0.000 1.080 51 R CB 0.188 30.392 30.300 -0.160 0.000 1.155 51 R HN 0.267 nan 8.270 nan 0.000 0.531 52 R N 1.628 122.101 120.500 -0.044 0.000 2.204 52 R HA -0.186 4.154 4.340 -0.000 0.000 0.253 52 R C 1.750 178.049 176.300 -0.002 0.000 1.172 52 R CA 2.096 58.192 56.100 -0.007 0.000 0.994 52 R CB -0.461 29.884 30.300 0.075 0.000 0.874 52 R HN 0.474 nan 8.270 nan 0.000 0.462 53 W N -0.331 121.031 121.300 0.103 0.000 2.350 53 W HA -0.212 4.448 4.660 -0.000 0.000 0.289 53 W C 1.486 178.054 176.519 0.082 0.000 1.215 53 W CA 0.411 57.802 57.345 0.077 0.000 1.236 53 W CB -1.176 28.324 29.460 0.066 0.000 1.130 53 W HN 0.084 nan 8.180 nan 0.000 0.541 54 F N 2.098 121.414 119.950 -1.057 0.000 2.102 54 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 54 F C 2.506 178.049 175.800 -0.428 0.000 1.105 54 F CA 2.198 59.585 58.000 -1.022 0.000 1.239 54 F CB -0.653 37.540 39.000 -1.345 0.000 0.991 54 F HN -0.274 nan 8.300 nan 0.000 0.474 55 L N -0.170 120.964 121.223 -0.149 0.000 2.046 55 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 55 L C 2.183 178.983 176.870 -0.116 0.000 1.077 55 L CA 1.415 56.198 54.840 -0.095 0.000 0.747 55 L CB -0.950 41.133 42.059 0.040 0.000 0.896 55 L HN 0.111 nan 8.230 nan 0.000 0.432 56 D N 0.586 120.963 120.400 -0.038 0.000 2.123 56 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 56 D C 2.107 178.376 176.300 -0.053 0.000 0.992 56 D CA 1.283 55.290 54.000 0.011 0.000 0.833 56 D CB -0.078 40.772 40.800 0.083 0.000 0.954 56 D HN 0.317 nan 8.370 nan 0.000 0.455 57 K N 0.192 120.528 120.400 -0.106 0.000 2.362 57 K HA -0.019 4.301 4.320 -0.000 0.000 0.200 57 K C 2.197 178.637 176.600 -0.266 0.000 1.046 57 K CA 0.232 56.428 56.287 -0.152 0.000 0.952 57 K CB 0.095 32.515 32.500 -0.133 0.000 0.753 57 K HN 0.184 nan 8.250 nan 0.000 0.466 58 L N 0.155 121.154 121.223 -0.373 0.000 2.095 58 L HA -0.133 4.207 4.340 -0.000 0.000 0.204 58 L C 2.213 178.848 176.870 -0.391 0.000 1.080 58 L CA 0.647 55.212 54.840 -0.458 0.000 0.759 58 L CB -0.326 41.293 42.059 -0.733 0.000 0.914 58 L HN -0.052 nan 8.230 nan 0.000 0.439 59 V N 0.085 119.858 119.914 -0.235 0.000 2.392 59 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 59 V C 2.038 178.120 176.094 -0.020 0.000 1.059 59 V CA 1.879 64.173 62.300 -0.010 0.000 1.051 59 V CB -0.517 31.375 31.823 0.114 0.000 0.658 59 V HN 0.454 nan 8.190 nan 0.000 0.455 60 D N -0.391 119.970 120.400 -0.066 0.000 2.103 60 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 60 D C 2.262 178.505 176.300 -0.094 0.000 0.978 60 D CA 1.140 55.106 54.000 -0.058 0.000 0.829 60 D CB -0.128 40.634 40.800 -0.063 0.000 0.981 60 D HN 0.543 nan 8.370 nan 0.000 0.464 61 E N 0.216 120.303 120.200 -0.187 0.000 2.076 61 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 61 E C 2.331 178.860 176.600 -0.118 0.000 0.979 61 E CA 0.350 56.579 56.400 -0.284 0.000 0.807 61 E CB 0.077 29.360 29.700 -0.695 0.000 0.761 61 E HN 0.293 nan 8.360 nan 0.000 0.454 62 I N 0.455 120.962 120.570 -0.105 0.000 2.676 62 I HA -0.074 4.096 4.170 -0.000 0.000 0.259 62 I C 1.663 177.909 176.117 0.216 0.000 1.194 62 I CA 0.826 62.137 61.300 0.017 0.000 1.473 62 I CB -0.284 37.587 38.000 -0.216 0.000 1.096 62 I HN 0.243 nan 8.210 nan 0.000 0.443 63 G N 1.237 110.101 108.800 0.107 0.000 2.155 63 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.257 63 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.257 63 G C 0.111 175.092 174.900 0.135 0.000 0.983 63 G CA 0.451 45.620 45.100 0.114 0.000 0.676 63 G HN 0.359 nan 8.290 nan 0.000 0.528 64 V N -1.619 118.396 119.914 0.167 0.000 3.258 64 V HA 0.894 5.014 4.120 -0.000 0.000 0.299 64 V C 0.608 176.850 176.094 0.246 0.000 1.376 64 V CA 1.177 63.584 62.300 0.180 0.000 1.063 64 V CB 1.719 33.645 31.823 0.170 0.000 1.103 64 V HN 2.414 nan 8.190 nan 0.000 0.451 65 G N 1.715 110.639 108.800 0.207 0.000 2.757 65 G HA2 0.168 4.128 3.960 -0.000 0.000 0.638 65 G HA3 0.168 4.128 3.960 -0.000 0.000 0.638 65 G C -1.354 173.690 174.900 0.240 0.000 1.344 65 G CA 0.510 45.682 45.100 0.120 0.000 0.855 65 G HN 2.422 nan 8.290 nan 0.000 0.537 66 Y N -3.841 116.404 120.300 -0.092 0.000 2.705 66 Y HA 0.772 5.322 4.550 -0.000 0.000 0.332 66 Y C -0.476 175.430 175.900 0.011 0.000 1.221 66 Y CA -1.446 56.665 58.100 0.019 0.000 1.059 66 Y CB 0.846 39.305 38.460 -0.002 0.000 1.298 66 Y HN 0.900 nan 8.280 nan 0.000 0.459 67 V N 2.776 122.767 119.914 0.130 0.000 2.435 67 V HA 0.662 4.782 4.120 -0.000 0.000 0.290 67 V C -0.431 175.730 176.094 0.112 0.000 1.030 67 V CA -0.646 61.680 62.300 0.044 0.000 0.881 67 V CB 1.242 33.130 31.823 0.108 0.000 0.983 67 V HN 0.867 nan 8.190 nan 0.000 0.445 68 R N 2.679 123.187 120.500 0.014 0.000 2.732 68 R HA 0.735 5.075 4.340 -0.000 0.000 0.278 68 R C -1.311 175.020 176.300 0.052 0.000 0.976 68 R CA -0.664 55.493 56.100 0.096 0.000 0.963 68 R CB 1.439 31.801 30.300 0.103 0.000 1.150 68 R HN 0.484 nan 8.270 nan 0.000 0.478 69 D N 1.766 122.203 120.400 0.062 0.000 2.375 69 D HA 0.288 4.928 4.640 -0.000 0.000 0.247 69 D C -0.347 175.975 176.300 0.036 0.000 1.061 69 D CA -0.535 53.492 54.000 0.044 0.000 0.834 69 D CB 1.894 42.724 40.800 0.049 0.000 1.247 69 D HN 0.748 nan 8.370 nan 0.000 0.489 70 R N 1.164 121.679 120.500 0.025 0.000 2.772 70 R HA 0.545 4.885 4.340 -0.000 0.000 0.358 70 R C 0.704 177.014 176.300 0.017 0.000 1.143 70 R CA -0.678 55.434 56.100 0.020 0.000 1.153 70 R CB 0.359 30.666 30.300 0.012 0.000 1.329 70 R HN 0.563 nan 8.270 nan 0.000 0.615 71 G N 1.264 110.077 108.800 0.021 0.000 2.826 71 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.233 71 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.233 71 G C 0.687 175.599 174.900 0.020 0.000 1.296 71 G CA 0.058 45.169 45.100 0.019 0.000 1.001 71 G HN 0.475 nan 8.290 nan 0.000 0.576 72 S N -0.333 115.377 115.700 0.016 0.000 2.561 72 S HA 0.496 4.966 4.470 -0.000 0.000 0.225 72 S C 0.774 175.382 174.600 0.014 0.000 0.977 72 S CA 1.329 59.539 58.200 0.016 0.000 0.926 72 S CB 0.330 63.536 63.200 0.012 0.000 0.769 72 S HN 1.390 nan 8.310 nan 0.000 0.533 73 V N 0.680 120.601 119.914 0.012 0.000 2.914 73 V HA 0.672 4.792 4.120 -0.000 0.000 0.314 73 V C -0.329 175.772 176.094 0.011 0.000 1.084 73 V CA -0.602 61.702 62.300 0.007 0.000 0.963 73 V CB 2.303 34.125 31.823 -0.002 0.000 1.025 73 V HN 0.345 nan 8.190 nan 0.000 0.432 74 S N 1.331 117.037 115.700 0.011 0.000 2.704 74 S HA 0.703 5.173 4.470 -0.000 0.000 0.296 74 S C -1.698 172.904 174.600 0.002 0.000 1.138 74 S CA -0.816 57.392 58.200 0.013 0.000 0.875 74 S CB 1.917 65.134 63.200 0.028 0.000 1.151 74 S HN 0.816 nan 8.310 nan 0.000 0.500 75 D N 0.644 121.037 120.400 -0.013 0.000 2.947 75 D HA 0.180 4.820 4.640 -0.000 0.000 0.224 75 D C -1.709 174.550 176.300 -0.068 0.000 1.230 75 D CA -0.342 53.633 54.000 -0.042 0.000 0.871 75 D CB 1.938 42.680 40.800 -0.098 0.000 1.671 75 D HN 0.506 nan 8.370 nan 0.000 0.507 76 Y N 1.829 122.037 120.300 -0.154 0.000 2.316 76 Y HA 0.490 5.040 4.550 -0.000 0.000 0.331 76 Y C -1.224 174.504 175.900 -0.286 0.000 1.083 76 Y CA -0.173 57.810 58.100 -0.195 0.000 1.206 76 Y CB 0.527 38.914 38.460 -0.123 0.000 1.195 76 Y HN 0.275 nan 8.280 nan 0.000 0.497 77 I N 6.946 126.795 120.570 -1.201 0.000 2.498 77 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 77 I C -1.385 174.140 176.117 -0.987 0.000 1.032 77 I CA -0.642 60.056 61.300 -1.004 0.000 1.073 77 I CB 1.962 39.432 38.000 -0.883 0.000 1.251 77 I HN 0.678 nan 8.210 nan 0.000 0.426 78 L N 5.563 126.488 121.223 -0.496 0.000 2.406 78 L HA 0.460 4.800 4.340 -0.000 0.000 0.270 78 L C -0.081 176.800 176.870 0.019 0.000 0.982 78 L CA 0.166 54.906 54.840 -0.168 0.000 0.843 78 L CB 1.747 43.814 42.059 0.014 0.000 1.225 78 L HN 0.647 nan 8.230 nan 0.000 0.412 79 S N 1.380 117.113 115.700 0.055 0.000 2.593 79 S HA 0.153 4.623 4.470 -0.000 0.000 0.235 79 S C 0.300 174.966 174.600 0.111 0.000 1.059 79 S CA -0.278 57.977 58.200 0.091 0.000 0.953 79 S CB 0.439 63.692 63.200 0.088 0.000 0.897 79 S HN 0.590 nan 8.310 nan 0.000 0.507 80 E N 1.900 122.168 120.200 0.114 0.000 2.491 80 E HA -0.015 4.335 4.350 -0.000 0.000 0.250 80 E C 0.645 177.321 176.600 0.128 0.000 1.061 80 E CA -0.237 56.231 56.400 0.114 0.000 0.942 80 E CB 0.290 30.057 29.700 0.111 0.000 0.957 80 E HN 0.144 nan 8.360 nan 0.000 0.480 81 I N 4.915 125.558 120.570 0.122 0.000 2.121 81 I HA -0.396 3.773 4.170 -0.000 0.000 0.243 81 I C 2.297 178.507 176.117 0.156 0.000 1.047 81 I CA 1.869 63.251 61.300 0.135 0.000 1.308 81 I CB -0.472 37.595 38.000 0.111 0.000 1.015 81 I HN 0.455 nan 8.210 nan 0.000 0.410 82 K N 1.045 121.520 120.400 0.126 0.000 1.978 82 K HA -0.121 4.199 4.320 -0.000 0.000 0.214 82 K C -0.685 176.022 176.600 0.179 0.000 1.049 82 K CA 2.101 58.464 56.287 0.126 0.000 0.939 82 K CB -1.641 30.912 32.500 0.088 0.000 0.721 82 K HN 0.254 nan 8.250 nan 0.000 0.441 83 P HA -0.139 nan 4.420 nan 0.000 0.221 83 P C 1.460 178.912 177.300 0.253 0.000 1.150 83 P CA 0.908 64.131 63.100 0.205 0.000 0.800 83 P CB 0.020 31.826 31.700 0.176 0.000 0.787 84 L N 0.138 121.497 121.223 0.227 0.000 2.005 84 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 84 L C 2.720 179.740 176.870 0.249 0.000 1.072 84 L CA 1.938 56.923 54.840 0.243 0.000 0.744 84 L CB -1.868 40.315 42.059 0.207 0.000 0.895 84 L HN -0.005 nan 8.230 nan 0.000 0.433 85 H N -0.417 118.741 119.070 0.147 0.000 2.353 85 H HA -0.229 4.327 4.556 -0.000 0.000 0.298 85 H C 2.058 177.450 175.328 0.107 0.000 1.103 85 H CA 2.147 58.260 56.048 0.108 0.000 1.293 85 H CB -0.091 29.723 29.762 0.086 0.000 1.372 85 H HN 0.550 nan 8.280 nan 0.000 0.501 86 N N -0.032 118.835 118.700 0.278 0.000 2.120 86 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 86 N C 2.013 177.658 175.510 0.225 0.000 1.024 86 N CA 1.502 54.693 53.050 0.235 0.000 0.852 86 N CB -0.654 37.975 38.487 0.238 0.000 1.003 86 N HN 0.289 nan 8.380 nan 0.000 0.424 87 F N 0.887 120.923 119.950 0.143 0.000 2.060 87 F HA 0.057 4.584 4.527 -0.000 0.000 0.295 87 F C 1.929 177.689 175.800 -0.066 0.000 1.120 87 F CA 1.177 59.238 58.000 0.101 0.000 1.205 87 F CB -0.554 38.424 39.000 -0.036 0.000 0.986 87 F HN 0.044 nan 8.300 nan 0.000 0.470 88 L N -0.087 120.983 121.223 -0.255 0.000 2.081 88 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 88 L C 2.360 179.013 176.870 -0.362 0.000 1.080 88 L CA 1.933 56.538 54.840 -0.391 0.000 0.754 88 L CB -1.234 40.733 42.059 -0.153 0.000 0.893 88 L HN 0.244 nan 8.230 nan 0.000 0.433 89 T N -0.803 113.569 114.554 -0.302 0.000 2.665 89 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 89 T C 1.842 176.421 174.700 -0.202 0.000 1.035 89 T CA 1.524 63.471 62.100 -0.255 0.000 1.151 89 T CB -0.205 68.539 68.868 -0.208 0.000 0.862 89 T HN 0.445 nan 8.240 nan 0.000 0.438 90 Q N -0.113 119.590 119.800 -0.162 0.000 2.230 90 Q HA 0.082 4.422 4.340 -0.000 0.000 0.202 90 Q C 2.223 178.149 176.000 -0.124 0.000 0.963 90 Q CA 0.728 56.485 55.803 -0.077 0.000 0.866 90 Q CB -0.175 28.627 28.738 0.106 0.000 0.931 90 Q HN 0.342 nan 8.270 nan 0.000 0.452 91 L N 0.536 121.553 121.223 -0.343 0.000 2.162 91 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 91 L C 2.413 179.157 176.870 -0.209 0.000 1.086 91 L CA 1.191 55.858 54.840 -0.290 0.000 0.778 91 L CB -0.308 41.347 42.059 -0.672 0.000 0.928 91 L HN 0.130 nan 8.230 nan 0.000 0.446 92 Q N 0.574 120.213 119.800 -0.267 0.000 2.182 92 Q HA -0.233 4.107 4.340 -0.000 0.000 0.213 92 Q C -0.635 175.198 176.000 -0.277 0.000 1.000 92 Q CA 2.748 58.415 55.803 -0.227 0.000 0.889 92 Q CB -1.516 27.093 28.738 -0.215 0.000 0.932 92 Q HN 0.355 nan 8.270 nan 0.000 0.415 93 P HA -0.066 nan 4.420 nan 0.000 0.230 93 P C 0.271 177.120 177.300 -0.753 0.000 1.158 93 P CA 0.999 63.707 63.100 -0.652 0.000 0.769 93 P CB -0.222 30.941 31.700 -0.895 0.000 0.807 94 F N -2.223 117.679 119.950 -0.080 0.000 2.724 94 F HA 0.219 4.746 4.527 -0.000 0.000 0.306 94 F C 1.123 176.886 175.800 -0.062 0.000 1.100 94 F CA -0.488 57.473 58.000 -0.066 0.000 1.255 94 F CB -0.658 38.300 39.000 -0.070 0.000 1.072 94 F HN -0.274 nan 8.300 nan 0.000 0.589 95 L N 1.020 122.266 121.223 0.038 0.000 2.461 95 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 95 L C 1.209 178.077 176.870 -0.003 0.000 1.197 95 L CA 0.390 55.240 54.840 0.017 0.000 0.836 95 L CB 0.679 42.733 42.059 -0.008 0.000 1.105 95 L HN 0.087 nan 8.230 nan 0.000 0.477 96 K N 1.632 122.030 120.400 -0.002 0.000 2.443 96 K HA 0.237 4.557 4.320 -0.000 0.000 0.200 96 K C 1.463 178.052 176.600 -0.019 0.000 1.278 96 K CA 0.158 56.438 56.287 -0.012 0.000 0.925 96 K CB 0.429 32.925 32.500 -0.007 0.000 1.225 96 K HN 0.471 nan 8.250 nan 0.000 0.514 97 L N 0.620 121.832 121.223 -0.018 0.000 2.354 97 L HA 0.098 4.438 4.340 -0.000 0.000 0.212 97 L C 1.041 177.901 176.870 -0.017 0.000 1.091 97 L CA 0.873 55.700 54.840 -0.022 0.000 0.828 97 L CB 0.194 42.235 42.059 -0.030 0.000 0.973 97 L HN -0.025 nan 8.230 nan 0.000 0.461 98 K N -0.604 119.792 120.400 -0.007 0.000 2.537 98 K HA 0.094 4.414 4.320 -0.000 0.000 0.206 98 K C 1.258 177.858 176.600 -0.001 0.000 1.041 98 K CA -0.142 56.147 56.287 0.004 0.000 1.090 98 K CB 0.767 33.285 32.500 0.030 0.000 0.833 98 K HN 0.083 nan 8.250 nan 0.000 0.493 99 Q N 1.649 121.436 119.800 -0.021 0.000 2.050 99 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 99 Q C 1.275 177.246 176.000 -0.049 0.000 0.980 99 Q CA 1.654 57.431 55.803 -0.044 0.000 0.840 99 Q CB 0.266 28.970 28.738 -0.056 0.000 0.898 99 Q HN 0.179 nan 8.270 nan 0.000 0.424 100 K N 0.142 120.515 120.400 -0.045 0.000 2.032 100 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 100 K C 2.186 178.761 176.600 -0.041 0.000 1.048 100 K CA 1.616 57.873 56.287 -0.051 0.000 0.927 100 K CB -0.137 32.336 32.500 -0.046 0.000 0.712 100 K HN 0.380 nan 8.250 nan 0.000 0.441 101 Q N 0.596 120.385 119.800 -0.019 0.000 2.224 101 Q HA -0.076 4.264 4.340 -0.000 0.000 0.203 101 Q C 2.033 178.036 176.000 0.005 0.000 0.970 101 Q CA 1.532 57.335 55.803 -0.001 0.000 0.865 101 Q CB -0.437 28.311 28.738 0.016 0.000 0.922 101 Q HN 0.282 nan 8.270 nan 0.000 0.445 102 A N 2.217 125.035 122.820 -0.003 0.000 1.898 102 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 102 A C 1.957 179.512 177.584 -0.048 0.000 1.181 102 A CA 1.470 53.499 52.037 -0.014 0.000 0.620 102 A CB -0.470 18.505 19.000 -0.041 0.000 0.819 102 A HN 0.347 nan 8.150 nan 0.000 0.442 103 N N 0.249 118.907 118.700 -0.069 0.000 2.120 103 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 103 N C 1.659 177.113 175.510 -0.092 0.000 1.024 103 N CA 1.308 54.302 53.050 -0.093 0.000 0.852 103 N CB -0.518 37.904 38.487 -0.108 0.000 1.003 103 N HN 0.500 nan 8.380 nan 0.000 0.424 104 L N 0.322 121.498 121.223 -0.078 0.000 2.083 104 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 104 L C 2.234 179.110 176.870 0.009 0.000 1.083 104 L CA 0.662 55.458 54.840 -0.075 0.000 0.752 104 L CB -0.320 41.715 42.059 -0.040 0.000 0.899 104 L HN -0.031 nan 8.230 nan 0.000 0.433 105 V N -0.503 119.431 119.914 0.032 0.000 2.358 105 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 105 V C 2.384 178.529 176.094 0.085 0.000 1.047 105 V CA 1.180 63.526 62.300 0.076 0.000 1.035 105 V CB -0.267 31.606 31.823 0.084 0.000 0.658 105 V HN 0.246 nan 8.190 nan 0.000 0.452 106 L N 0.146 121.387 121.223 0.029 0.000 2.042 106 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 106 L C 2.377 179.312 176.870 0.108 0.000 1.076 106 L CA 1.964 56.826 54.840 0.036 0.000 0.749 106 L CB -1.105 40.902 42.059 -0.086 0.000 0.893 106 L HN 0.330 nan 8.230 nan 0.000 0.432 107 K N -0.485 119.932 120.400 0.027 0.000 2.097 107 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 107 K C 2.152 178.862 176.600 0.184 0.000 1.050 107 K CA 1.184 57.472 56.287 0.001 0.000 0.938 107 K CB -0.068 32.282 32.500 -0.251 0.000 0.718 107 K HN 0.248 nan 8.250 nan 0.000 0.442 108 I N 0.912 121.629 120.570 0.245 0.000 2.252 108 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 108 I C 2.202 178.451 176.117 0.220 0.000 1.102 108 I CA 1.084 62.581 61.300 0.329 0.000 1.385 108 I CB -0.166 37.979 38.000 0.243 0.000 1.064 108 I HN 0.208 nan 8.210 nan 0.000 0.414 109 I N 0.697 121.384 120.570 0.195 0.000 2.142 109 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 109 I C 2.311 178.511 176.117 0.138 0.000 1.078 109 I CA 1.599 63.004 61.300 0.176 0.000 1.343 109 I CB -0.382 37.764 38.000 0.245 0.000 1.046 109 I HN 0.217 nan 8.210 nan 0.000 0.405 110 E N -0.001 120.289 120.200 0.150 0.000 2.267 110 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 110 E C 1.893 178.560 176.600 0.112 0.000 0.998 110 E CA 0.890 57.346 56.400 0.092 0.000 0.830 110 E CB 0.009 29.773 29.700 0.107 0.000 0.751 110 E HN 0.326 nan 8.360 nan 0.000 0.491 111 Q N -0.078 119.823 119.800 0.169 0.000 2.384 111 Q HA 0.112 4.452 4.340 -0.000 0.000 0.207 111 Q C 1.648 177.716 176.000 0.113 0.000 0.904 111 Q CA 0.114 56.020 55.803 0.172 0.000 0.933 111 Q CB 0.237 29.158 28.738 0.305 0.000 1.077 111 Q HN 0.264 nan 8.270 nan 0.000 0.522 112 L N 0.682 121.971 121.223 0.109 0.000 2.051 112 L HA -0.207 4.133 4.340 -0.000 0.000 0.214 112 L C -0.728 176.209 176.870 0.112 0.000 1.076 112 L CA 1.548 56.452 54.840 0.107 0.000 0.758 112 L CB -1.597 40.526 42.059 0.107 0.000 0.890 112 L HN 0.232 nan 8.230 nan 0.000 0.433 113 P HA -0.185 nan 4.420 nan 0.000 0.213 113 P C 1.731 179.087 177.300 0.093 0.000 1.170 113 P CA 2.036 65.186 63.100 0.084 0.000 0.902 113 P CB -0.079 31.658 31.700 0.063 0.000 0.789 114 S N -1.153 114.599 115.700 0.085 0.000 2.555 114 S HA 0.078 4.548 4.470 -0.000 0.000 0.230 114 S C 1.857 176.516 174.600 0.098 0.000 0.978 114 S CA 0.757 59.007 58.200 0.083 0.000 0.934 114 S CB -1.012 62.229 63.200 0.068 0.000 0.766 114 S HN 0.117 nan 8.310 nan 0.000 0.533 115 A N 1.661 124.551 122.820 0.117 0.000 2.169 115 A HA 0.188 4.508 4.320 -0.000 0.000 0.212 115 A C 2.123 179.901 177.584 0.324 0.000 1.153 115 A CA 0.243 52.374 52.037 0.156 0.000 0.756 115 A CB -0.136 18.928 19.000 0.106 0.000 0.813 115 A HN 0.380 nan 8.150 nan 0.000 0.471 116 K N 0.151 120.721 120.400 0.284 0.000 2.186 116 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 116 K C 1.443 178.245 176.600 0.337 0.000 1.052 116 K CA 0.923 57.409 56.287 0.332 0.000 0.965 116 K CB -0.043 32.562 32.500 0.175 0.000 0.746 116 K HN 0.623 nan 8.250 nan 0.000 0.457 117 E N 1.427 121.758 120.200 0.220 0.000 1.997 117 E HA -0.131 4.219 4.350 -0.000 0.000 0.201 117 E C 0.937 177.676 176.600 0.231 0.000 1.011 117 E CA 1.404 57.907 56.400 0.171 0.000 0.847 117 E CB -0.064 29.701 29.700 0.109 0.000 0.787 117 E HN 0.200 nan 8.360 nan 0.000 0.472 118 S N 0.014 115.820 115.700 0.177 0.000 2.651 118 S HA 0.233 4.703 4.470 -0.000 0.000 0.291 118 S C -2.306 172.312 174.600 0.029 0.000 1.141 118 S CA -1.483 56.805 58.200 0.147 0.000 1.027 118 S CB 1.828 65.066 63.200 0.063 0.000 1.043 118 S HN -0.204 nan 8.310 nan 0.000 0.530 119 P HA 0.090 nan 4.420 nan 0.000 0.225 119 P C 0.013 177.171 177.300 -0.238 0.000 1.156 119 P CA 0.866 63.745 63.100 -0.369 0.000 0.787 119 P CB -0.025 31.650 31.700 -0.042 0.000 0.802 120 D N -0.881 119.453 120.400 -0.110 0.000 2.213 120 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 120 D C 1.754 177.980 176.300 -0.123 0.000 0.961 120 D CA 0.796 54.739 54.000 -0.095 0.000 0.853 120 D CB -0.152 40.618 40.800 -0.051 0.000 0.967 120 D HN 0.129 nan 8.370 nan 0.000 0.496 121 K N -0.105 120.235 120.400 -0.101 0.000 2.103 121 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 121 K C 1.760 178.243 176.600 -0.195 0.000 1.052 121 K CA 0.553 56.767 56.287 -0.122 0.000 0.945 121 K CB -0.159 32.316 32.500 -0.042 0.000 0.722 121 K HN 0.113 nan 8.250 nan 0.000 0.443 122 F N 2.106 121.852 119.950 -0.340 0.000 2.102 122 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 122 F C 1.997 177.574 175.800 -0.371 0.000 1.105 122 F CA 1.137 58.905 58.000 -0.388 0.000 1.239 122 F CB -0.228 38.365 39.000 -0.679 0.000 0.991 122 F HN -0.095 nan 8.300 nan 0.000 0.474 123 L N 0.127 121.200 121.223 -0.251 0.000 2.131 123 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 123 L C 2.408 179.049 176.870 -0.381 0.000 1.092 123 L CA 1.910 56.581 54.840 -0.281 0.000 0.759 123 L CB -0.648 41.322 42.059 -0.147 0.000 0.903 123 L HN 0.342 nan 8.230 nan 0.000 0.435 124 E N -0.586 119.370 120.200 -0.406 0.000 2.047 124 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 124 E C 2.088 178.120 176.600 -0.947 0.000 0.987 124 E CA 1.708 57.798 56.400 -0.517 0.000 0.799 124 E CB -0.010 29.430 29.700 -0.434 0.000 0.752 124 E HN 0.416 nan 8.360 nan 0.000 0.449 125 V N 0.781 120.080 119.914 -1.025 0.000 2.392 125 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 125 V C 2.522 178.179 176.094 -0.728 0.000 1.059 125 V CA 1.643 63.255 62.300 -1.146 0.000 1.051 125 V CB -0.550 30.831 31.823 -0.736 0.000 0.658 125 V HN 0.551 nan 8.190 nan 0.000 0.455 126 C N -0.646 118.257 119.300 -0.662 0.000 2.410 126 C HA -0.160 4.300 4.460 -0.000 0.000 0.281 126 C C 2.957 177.774 174.990 -0.288 0.000 1.318 126 C CA 1.660 60.399 59.018 -0.466 0.000 1.776 126 C CB -1.298 26.160 27.740 -0.470 0.000 1.942 126 C HN 0.607 nan 8.230 nan 0.000 0.508 127 T N -0.516 113.844 114.554 -0.323 0.000 2.867 127 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 127 T C 1.407 176.147 174.700 0.067 0.000 1.057 127 T CA 1.194 63.213 62.100 -0.135 0.000 1.136 127 T CB -0.202 68.588 68.868 -0.129 0.000 0.874 127 T HN 0.642 nan 8.240 nan 0.000 0.466 128 W N 0.831 122.073 121.300 -0.097 0.000 2.436 128 W HA 0.118 4.778 4.660 -0.000 0.000 0.284 128 W C 2.410 178.886 176.519 -0.071 0.000 1.225 128 W CA -0.020 57.281 57.345 -0.073 0.000 1.271 128 W CB -1.584 27.836 29.460 -0.067 0.000 1.114 128 W HN 0.161 nan 8.180 nan 0.000 0.559 129 V N 0.182 120.149 119.914 0.089 0.000 2.667 129 V HA -0.167 3.953 4.120 -0.000 0.000 0.252 129 V C 1.711 177.814 176.094 0.015 0.000 1.065 129 V CA 2.239 64.559 62.300 0.033 0.000 1.083 129 V CB -0.318 31.486 31.823 -0.032 0.000 0.692 129 V HN -0.151 nan 8.190 nan 0.000 0.468 130 D N 0.264 120.666 120.400 0.003 0.000 2.117 130 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 130 D C 2.279 178.590 176.300 0.018 0.000 0.987 130 D CA 1.842 55.841 54.000 -0.003 0.000 0.829 130 D CB -0.217 40.576 40.800 -0.012 0.000 0.961 130 D HN 0.632 nan 8.370 nan 0.000 0.460 131 Q N 0.125 119.953 119.800 0.047 0.000 2.084 131 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 131 Q C 2.499 178.513 176.000 0.022 0.000 0.978 131 Q CA 0.791 56.617 55.803 0.038 0.000 0.844 131 Q CB -0.046 28.725 28.738 0.056 0.000 0.898 131 Q HN 0.337 nan 8.270 nan 0.000 0.426 132 I N 0.566 121.156 120.570 0.033 0.000 2.208 132 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 132 I C 2.361 178.484 176.117 0.010 0.000 1.097 132 I CA 1.072 62.385 61.300 0.022 0.000 1.363 132 I CB -0.334 37.687 38.000 0.034 0.000 1.051 132 I HN 0.177 nan 8.210 nan 0.000 0.413 133 A N 0.441 123.265 122.820 0.007 0.000 1.969 133 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 133 A C 2.505 180.087 177.584 -0.005 0.000 1.169 133 A CA 1.540 53.576 52.037 -0.001 0.000 0.635 133 A CB -0.665 18.331 19.000 -0.006 0.000 0.810 133 A HN 0.427 nan 8.150 nan 0.000 0.445 134 A N -0.148 122.670 122.820 -0.003 0.000 1.930 134 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 134 A C 2.118 179.697 177.584 -0.008 0.000 1.175 134 A CA 1.377 53.411 52.037 -0.005 0.000 0.627 134 A CB -0.529 18.469 19.000 -0.003 0.000 0.815 134 A HN 0.463 nan 8.150 nan 0.000 0.443 135 L N -0.197 121.021 121.223 -0.007 0.000 2.093 135 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 135 L C 0.552 177.415 176.870 -0.012 0.000 1.085 135 L CA 0.285 55.119 54.840 -0.011 0.000 0.755 135 L CB -0.611 41.442 42.059 -0.010 0.000 0.904 135 L HN 0.327 nan 8.230 nan 0.000 0.435 136 N N 0.265 118.959 118.700 -0.010 0.000 2.424 136 N HA 0.010 4.750 4.740 -0.000 0.000 0.257 136 N C -0.288 175.212 175.510 -0.017 0.000 1.250 136 N CA -0.069 52.974 53.050 -0.013 0.000 0.946 136 N CB 0.316 38.797 38.487 -0.011 0.000 1.175 136 N HN -0.043 nan 8.380 nan 0.000 0.477 137 D N -0.038 120.349 120.400 -0.021 0.000 2.688 137 D HA -0.017 4.623 4.640 -0.000 0.000 0.228 137 D C -0.079 176.209 176.300 -0.020 0.000 1.116 137 D CA 0.265 54.252 54.000 -0.022 0.000 1.023 137 D CB -0.435 40.349 40.800 -0.027 0.000 1.100 137 D HN 0.179 nan 8.370 nan 0.000 0.487 138 S N 0.772 116.462 115.700 -0.016 0.000 2.531 138 S HA 0.138 4.608 4.470 -0.000 0.000 0.279 138 S C 1.018 175.609 174.600 -0.013 0.000 1.305 138 S CA -0.058 58.134 58.200 -0.014 0.000 1.058 138 S CB 0.923 64.116 63.200 -0.012 0.000 0.899 138 S HN 0.198 nan 8.310 nan 0.000 0.493 139 K N 1.528 121.920 120.400 -0.013 0.000 2.558 139 K HA 0.157 4.477 4.320 -0.000 0.000 0.215 139 K C 0.356 176.950 176.600 -0.009 0.000 1.298 139 K CA 0.333 56.613 56.287 -0.011 0.000 1.008 139 K CB 1.012 33.505 32.500 -0.013 0.000 1.073 139 K HN 0.681 nan 8.250 nan 0.000 0.606 140 T N -2.190 112.359 114.554 -0.008 0.000 3.672 140 T HA 0.311 4.661 4.350 -0.000 0.000 0.296 140 T C -0.362 174.336 174.700 -0.004 0.000 0.979 140 T CA -0.647 61.450 62.100 -0.005 0.000 1.013 140 T CB -0.008 68.857 68.868 -0.004 0.000 1.184 140 T HN -0.080 nan 8.240 nan 0.000 0.477 141 R N 1.271 121.768 120.500 -0.006 0.000 2.389 141 R HA 0.383 4.723 4.340 -0.000 0.000 0.295 141 R C 0.594 176.891 176.300 -0.005 0.000 1.075 141 R CA -0.342 55.754 56.100 -0.007 0.000 1.005 141 R CB 0.549 30.843 30.300 -0.011 0.000 0.987 141 R HN 0.112 nan 8.270 nan 0.000 0.452 142 K N 1.485 121.883 120.400 -0.002 0.000 2.309 142 K HA 0.098 4.418 4.320 -0.000 0.000 0.210 142 K C 0.112 176.711 176.600 -0.003 0.000 1.114 142 K CA 0.714 57.003 56.287 0.003 0.000 0.912 142 K CB 0.136 32.644 32.500 0.013 0.000 1.198 142 K HN 0.498 nan 8.250 nan 0.000 0.471 143 T N 3.012 117.563 114.554 -0.006 0.000 2.738 143 T HA 0.232 4.582 4.350 -0.000 0.000 0.294 143 T C 0.066 174.727 174.700 -0.065 0.000 0.914 143 T CA 0.241 62.323 62.100 -0.029 0.000 1.052 143 T CB 0.937 69.797 68.868 -0.013 0.000 0.897 143 T HN -0.028 nan 8.240 nan 0.000 0.522 144 T N 1.593 116.101 114.554 -0.076 0.000 2.937 144 T HA 0.309 4.659 4.350 -0.000 0.000 0.283 144 T C 1.780 176.405 174.700 -0.125 0.000 1.012 144 T CA -0.562 61.488 62.100 -0.083 0.000 0.997 144 T CB 1.328 70.165 68.868 -0.052 0.000 1.136 144 T HN 0.606 nan 8.240 nan 0.000 0.551 145 S N 0.415 116.043 115.700 -0.120 0.000 2.402 145 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 145 S C 1.739 176.275 174.600 -0.106 0.000 1.021 145 S CA 1.147 59.259 58.200 -0.147 0.000 0.974 145 S CB -0.355 62.757 63.200 -0.147 0.000 0.800 145 S HN 0.623 nan 8.310 nan 0.000 0.484 146 E N 1.861 122.017 120.200 -0.073 0.000 2.077 146 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 146 E C 2.257 178.838 176.600 -0.032 0.000 0.989 146 E CA 1.886 58.260 56.400 -0.044 0.000 0.800 146 E CB -1.032 28.649 29.700 -0.031 0.000 0.746 146 E HN 0.714 nan 8.360 nan 0.000 0.452 147 T N -1.568 112.960 114.554 -0.042 0.000 2.821 147 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 147 T C 1.911 176.609 174.700 -0.003 0.000 1.046 147 T CA 1.438 63.529 62.100 -0.015 0.000 1.139 147 T CB -0.436 68.424 68.868 -0.013 0.000 0.871 147 T HN 0.021 nan 8.240 nan 0.000 0.454 148 V N 1.188 121.043 119.914 -0.098 0.000 2.720 148 V HA 0.015 4.135 4.120 -0.000 0.000 0.256 148 V C 2.816 178.950 176.094 0.067 0.000 1.082 148 V CA 1.754 64.021 62.300 -0.055 0.000 1.101 148 V CB -0.832 30.903 31.823 -0.147 0.000 0.693 148 V HN 0.469 nan 8.190 nan 0.000 0.479 149 R N 0.310 120.820 120.500 0.015 0.000 2.235 149 R HA 0.041 4.381 4.340 -0.000 0.000 0.213 149 R C 1.752 178.078 176.300 0.043 0.000 1.059 149 R CA 0.806 56.919 56.100 0.022 0.000 0.997 149 R CB -0.203 30.093 30.300 -0.007 0.000 0.884 149 R HN 0.490 nan 8.270 nan 0.000 0.462 150 A N 0.509 123.363 122.820 0.058 0.000 2.233 150 A HA 0.018 4.338 4.320 -0.000 0.000 0.230 150 A C 1.480 179.113 177.584 0.081 0.000 1.347 150 A CA 0.203 52.276 52.037 0.060 0.000 1.087 150 A CB -0.188 18.849 19.000 0.061 0.000 0.871 150 A HN 0.237 nan 8.150 nan 0.000 0.519 151 V N -0.461 119.508 119.914 0.091 0.000 2.788 151 V HA 0.008 4.128 4.120 -0.000 0.000 0.251 151 V C 0.587 176.725 176.094 0.073 0.000 1.068 151 V CA 0.352 62.715 62.300 0.106 0.000 1.090 151 V CB -0.539 31.364 31.823 0.133 0.000 0.710 151 V HN 0.473 nan 8.190 nan 0.000 0.467 152 L N 2.961 124.216 121.223 0.053 0.000 3.027 152 L HA 0.116 4.456 4.340 -0.000 0.000 0.300 152 L C 0.775 177.668 176.870 0.038 0.000 0.991 152 L CA 1.730 56.594 54.840 0.039 0.000 1.110 152 L CB -2.778 39.298 42.059 0.028 0.000 1.587 152 L HN 0.707 nan 8.230 nan 0.000 0.419 153 D N 0.000 120.424 120.400 0.040 0.000 6.856 153 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 153 D CA 0.000 54.019 54.000 0.031 0.000 0.868 153 D CB 0.000 40.814 40.800 0.023 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683