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 2w46_1_B DATA FIRST_RESID 10 DATA SEQUENCE LLLQEAQAGF cRVDGTIDNN HTGFTGSGFA NTNNAQGAAV VWAIDATSSG DATA SEQUENCE RRTLTIRYAN GGTANRNGSL VINGXXXGNY TVSLPTTGAW TTWQTATIDV DATA SEQUENCE DLVQGNNIVQ LSATTAEGLP NIDSLSVVGG TVRAGNcG 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.851 176.870 -0.032 0.000 1.165 10 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 10 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 11 L N 5.697 126.912 121.223 -0.014 0.000 2.316 11 L HA 0.673 5.013 4.340 -0.001 0.000 0.280 11 L C -1.549 175.334 176.870 0.022 0.000 1.006 11 L CA -0.148 54.686 54.840 -0.011 0.000 0.836 11 L CB 1.337 43.394 42.059 -0.003 0.000 1.221 11 L HN 0.632 nan 8.230 nan 0.000 0.418 12 L N 5.359 126.593 121.223 0.018 0.000 2.272 12 L HA 0.528 4.868 4.340 -0.001 0.000 0.289 12 L C -0.204 176.810 176.870 0.240 0.000 1.032 12 L CA -0.445 54.471 54.840 0.126 0.000 0.810 12 L CB 1.187 43.304 42.059 0.096 0.000 1.205 12 L HN 0.551 nan 8.230 nan 0.000 0.422 13 Q N 3.055 122.992 119.800 0.227 0.000 2.301 13 Q HA 0.234 4.574 4.340 -0.001 0.000 0.267 13 Q C -0.436 175.587 176.000 0.039 0.000 1.035 13 Q CA -0.883 55.015 55.803 0.159 0.000 0.856 13 Q CB 2.396 31.169 28.738 0.058 0.000 1.337 13 Q HN 0.545 nan 8.270 nan 0.000 0.450 14 E N 0.176 120.173 120.200 -0.338 0.000 2.604 14 E HA -0.064 4.286 4.350 -0.001 0.000 0.267 14 E C 0.094 176.404 176.600 -0.483 0.000 0.970 14 E CA 0.887 56.649 56.400 -1.064 0.000 0.956 14 E CB 0.181 29.358 29.700 -0.872 0.000 0.939 14 E HN 0.715 nan 8.360 nan 0.000 0.465 15 A N 1.815 124.381 122.820 -0.423 0.000 2.899 15 A HA -0.205 4.115 4.320 -0.001 0.000 0.257 15 A C 0.006 177.562 177.584 -0.047 0.000 1.335 15 A CA 1.619 53.560 52.037 -0.160 0.000 0.924 15 A CB -1.469 17.435 19.000 -0.160 0.000 1.105 15 A HN 0.648 nan 8.150 nan 0.000 0.765 16 Q N -1.526 118.284 119.800 0.017 0.000 2.528 16 Q HA 0.713 5.053 4.340 -0.001 0.000 0.289 16 Q C 0.107 176.184 176.000 0.128 0.000 1.091 16 Q CA -0.108 55.734 55.803 0.065 0.000 0.797 16 Q CB 1.700 30.474 28.738 0.060 0.000 1.466 16 Q HN 1.375 nan 8.270 nan 0.000 0.436 17 A N -0.079 122.802 122.820 0.102 0.000 2.587 17 A HA 0.371 4.690 4.320 -0.001 0.000 0.235 17 A C 1.170 178.849 177.584 0.157 0.000 1.044 17 A CA 1.462 53.565 52.037 0.109 0.000 0.754 17 A CB -0.766 18.279 19.000 0.074 0.000 0.968 17 A HN 1.135 nan 8.150 nan 0.000 0.509 18 G N 0.774 109.672 108.800 0.163 0.000 2.195 18 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.246 18 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.246 18 G C 0.081 175.155 174.900 0.290 0.000 0.984 18 G CA 0.365 45.582 45.100 0.194 0.000 0.633 18 G HN 1.398 nan 8.290 nan 0.000 0.525 19 F N 1.628 121.669 119.950 0.151 0.000 2.404 19 F HA 0.563 5.089 4.527 -0.001 0.000 0.358 19 F C 1.376 177.166 175.800 -0.016 0.000 1.120 19 F CA -0.113 57.941 58.000 0.089 0.000 1.144 19 F CB 0.884 39.931 39.000 0.079 0.000 1.133 19 F HN 0.051 nan 8.300 nan 0.000 0.495 20 c N 4.337 122.677 118.600 -0.432 0.000 2.487 20 c HA 0.370 4.940 4.570 -0.001 0.000 0.311 20 c C 0.546 174.478 174.090 -0.264 0.000 1.367 20 c CA -0.267 55.920 56.329 -0.237 0.000 1.865 20 c CB -0.318 42.070 42.510 -0.204 0.000 2.277 20 c HN 0.816 nan 8.230 nan 0.000 0.521 21 R N -0.570 119.596 120.500 -0.555 0.000 2.664 21 R HA 0.496 4.836 4.340 -0.001 0.000 0.260 21 R C -2.322 173.761 176.300 -0.362 0.000 1.062 21 R CA -0.133 55.791 56.100 -0.293 0.000 0.902 21 R CB 1.564 31.739 30.300 -0.208 0.000 1.258 21 R HN 0.046 nan 8.270 nan 0.000 0.465 22 V N 2.905 122.776 119.914 -0.073 0.000 2.656 22 V HA 0.445 4.565 4.120 -0.001 0.000 0.307 22 V C -1.280 174.796 176.094 -0.030 0.000 1.051 22 V CA -0.641 61.633 62.300 -0.043 0.000 0.893 22 V CB 2.049 33.942 31.823 0.115 0.000 0.999 22 V HN 0.757 nan 8.190 nan 0.000 0.426 23 D N 5.942 126.317 120.400 -0.042 0.000 2.422 23 D HA 0.591 5.230 4.640 -0.001 0.000 0.227 23 D C 0.523 176.820 176.300 -0.004 0.000 1.190 23 D CA 1.262 55.247 54.000 -0.024 0.000 0.905 23 D CB 1.055 41.838 40.800 -0.028 0.000 1.034 23 D HN 1.154 nan 8.370 nan 0.000 0.507 24 G N 1.694 110.494 108.800 -0.001 0.000 2.240 24 G HA2 0.080 4.040 3.960 -0.001 0.000 0.199 24 G HA3 0.080 4.040 3.960 -0.001 0.000 0.199 24 G C -0.599 174.299 174.900 -0.003 0.000 1.342 24 G CA -0.163 44.939 45.100 0.004 0.000 1.145 24 G HN 0.501 nan 8.290 nan 0.000 0.477 25 T N -1.657 112.892 114.554 -0.009 0.000 2.887 25 T HA 0.751 5.101 4.350 -0.001 0.000 0.292 25 T C -0.456 174.200 174.700 -0.073 0.000 1.087 25 T CA -0.686 61.386 62.100 -0.046 0.000 1.009 25 T CB 2.046 70.868 68.868 -0.076 0.000 1.203 25 T HN 0.816 nan 8.240 nan 0.000 0.518 26 I N 2.129 122.612 120.570 -0.144 0.000 2.304 26 I HA 0.434 4.604 4.170 -0.001 0.000 0.291 26 I C -0.535 175.336 176.117 -0.409 0.000 1.018 26 I CA -0.472 60.669 61.300 -0.264 0.000 1.260 26 I CB 0.913 38.744 38.000 -0.281 0.000 1.390 26 I HN 0.594 nan 8.210 nan 0.000 0.475 27 D N 4.316 124.292 120.400 -0.706 0.000 2.467 27 D HA 0.401 5.040 4.640 -0.001 0.000 0.245 27 D C 0.033 175.515 176.300 -1.365 0.000 1.038 27 D CA -0.311 53.179 54.000 -0.851 0.000 1.038 27 D CB 1.283 41.670 40.800 -0.687 0.000 1.278 27 D HN 0.585 nan 8.370 nan 0.000 0.564 28 N N -0.656 117.526 118.700 -0.864 0.000 2.261 28 N HA -0.056 4.684 4.740 -0.001 0.000 0.241 28 N C -0.353 175.171 175.510 0.023 0.000 1.374 28 N CA -0.318 52.329 53.050 -0.672 0.000 0.802 28 N CB -0.421 37.780 38.487 -0.477 0.000 1.339 28 N HN 0.206 nan 8.380 nan 0.000 0.498 29 N N -0.275 118.444 118.700 0.032 0.000 2.280 29 N HA -0.014 4.726 4.740 -0.001 0.000 0.192 29 N C -0.705 174.840 175.510 0.059 0.000 1.109 29 N CA 0.189 53.255 53.050 0.026 0.000 0.855 29 N CB -0.228 38.169 38.487 -0.149 0.000 0.974 29 N HN 0.226 nan 8.380 nan 0.000 0.482 30 H N 0.793 120.218 119.070 0.593 0.000 2.489 30 H HA 0.259 4.815 4.556 -0.000 0.000 0.343 30 H C 0.284 175.993 175.328 0.635 0.000 1.086 30 H CA -0.612 55.722 56.048 0.478 0.000 1.198 30 H CB 1.710 31.663 29.762 0.318 0.000 1.490 30 H HN 0.111 nan 8.280 nan 0.000 0.504 31 T N -0.921 113.949 114.554 0.527 0.000 2.856 31 T HA 0.341 4.691 4.350 -0.001 0.000 0.306 31 T C 1.302 176.276 174.700 0.457 0.000 1.062 31 T CA 0.430 62.740 62.100 0.349 0.000 1.083 31 T CB 0.815 69.790 68.868 0.180 0.000 0.984 31 T HN 0.850 nan 8.240 nan 0.000 0.542 32 G N 0.821 109.659 108.800 0.064 0.000 2.179 32 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.220 32 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.220 32 G C -0.043 174.452 174.900 -0.675 0.000 0.990 32 G CA -0.130 44.947 45.100 -0.039 0.000 0.646 32 G HN 1.170 nan 8.290 nan 0.000 0.517 33 F N 1.916 121.575 119.950 -0.484 0.000 2.408 33 F HA 0.767 5.294 4.527 -0.000 0.000 0.303 33 F C 0.756 176.332 175.800 -0.373 0.000 1.268 33 F CA -0.130 57.424 58.000 -0.745 0.000 1.218 33 F CB -0.029 38.857 39.000 -0.190 0.000 1.283 33 F HN 0.359 nan 8.300 nan 0.000 0.545 34 T N -2.380 112.154 114.554 -0.032 0.000 2.926 34 T HA 0.724 5.073 4.350 -0.001 0.000 0.289 34 T C 0.141 174.946 174.700 0.174 0.000 1.054 34 T CA -0.333 61.766 62.100 -0.002 0.000 1.015 34 T CB 0.919 69.746 68.868 -0.068 0.000 1.167 34 T HN 1.994 nan 8.240 nan 0.000 0.526 35 G N 1.255 110.116 108.800 0.102 0.000 2.601 35 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.252 35 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.252 35 G C 0.848 175.861 174.900 0.188 0.000 1.294 35 G CA 0.795 45.955 45.100 0.100 0.000 0.912 35 G HN 2.019 nan 8.290 nan 0.000 0.574 36 S N -0.450 115.292 115.700 0.069 0.000 2.548 36 S HA 0.551 5.021 4.470 -0.001 0.000 0.215 36 S C 1.264 175.750 174.600 -0.191 0.000 0.976 36 S CA 1.115 59.339 58.200 0.039 0.000 0.908 36 S CB 0.506 63.677 63.200 -0.048 0.000 0.781 36 S HN 2.494 nan 8.310 nan 0.000 0.519 37 G N 0.756 109.327 108.800 -0.381 0.000 0.000 37 G HA2 0.494 4.453 3.960 -0.001 0.000 0.000 37 G HA3 0.494 4.453 3.960 -0.001 0.000 0.000 37 G C -1.663 172.934 174.900 -0.506 0.000 0.000 37 G CA -0.415 44.080 45.100 -1.009 0.000 0.000 37 G HN 0.656 nan 8.290 nan 0.000 0.000 38 F N -1.351 118.404 119.950 -0.325 0.000 2.668 38 F HA 0.876 5.403 4.527 -0.000 0.000 0.309 38 F C -0.092 175.725 175.800 0.029 0.000 1.117 38 F CA -1.330 56.661 58.000 -0.015 0.000 0.951 38 F CB 1.355 40.518 39.000 0.273 0.000 1.323 38 F HN 0.938 nan 8.300 nan 0.000 0.451 39 A N 1.917 124.964 122.820 0.378 0.000 2.328 39 A HA 0.533 4.852 4.320 -0.001 0.000 0.284 39 A C -0.740 177.065 177.584 0.369 0.000 1.160 39 A CA -0.448 51.758 52.037 0.282 0.000 0.818 39 A CB 0.218 19.413 19.000 0.325 0.000 1.087 39 A HN 0.724 nan 8.150 nan 0.000 0.504 40 N N 2.232 121.070 118.700 0.231 0.000 2.564 40 N HA 0.277 5.016 4.740 -0.001 0.000 0.248 40 N C -0.108 175.469 175.510 0.113 0.000 0.986 40 N CA -0.086 53.093 53.050 0.215 0.000 0.921 40 N CB 0.956 39.546 38.487 0.172 0.000 1.136 40 N HN 0.711 nan 8.380 nan 0.000 0.509 41 T N 1.272 115.894 114.554 0.114 0.000 2.900 41 T HA 0.217 4.567 4.350 -0.001 0.000 0.307 41 T C 0.651 175.377 174.700 0.044 0.000 1.065 41 T CA -0.585 61.555 62.100 0.066 0.000 1.105 41 T CB 0.328 69.235 68.868 0.064 0.000 0.979 41 T HN 0.351 nan 8.240 nan 0.000 0.544 42 N N 2.334 121.049 118.700 0.025 0.000 2.283 42 N HA -0.057 4.682 4.740 -0.001 0.000 0.236 42 N C 0.040 175.566 175.510 0.026 0.000 1.252 42 N CA 0.119 53.179 53.050 0.017 0.000 0.856 42 N CB -0.098 38.394 38.487 0.008 0.000 1.099 42 N HN 0.573 nan 8.380 nan 0.000 0.444 43 N N 0.689 119.403 118.700 0.023 0.000 2.968 43 N HA 0.302 5.041 4.740 -0.001 0.000 0.271 43 N C -0.751 174.773 175.510 0.024 0.000 1.174 43 N CA -0.034 53.034 53.050 0.031 0.000 1.096 43 N CB -0.021 38.484 38.487 0.030 0.000 1.403 43 N HN 0.471 nan 8.380 nan 0.000 0.522 44 A N 0.755 123.589 122.820 0.024 0.000 2.517 44 A HA 0.283 4.603 4.320 -0.001 0.000 0.297 44 A C -0.315 177.280 177.584 0.017 0.000 1.050 44 A CA -0.752 51.295 52.037 0.017 0.000 0.694 44 A CB 1.512 20.518 19.000 0.010 0.000 1.277 44 A HN 0.395 nan 8.150 nan 0.000 0.400 45 Q N 0.616 120.425 119.800 0.015 0.000 2.349 45 Q HA 0.365 4.705 4.340 -0.001 0.000 0.287 45 Q C 1.312 177.317 176.000 0.009 0.000 1.044 45 Q CA 1.938 57.749 55.803 0.014 0.000 0.918 45 Q CB 0.331 29.075 28.738 0.011 0.000 1.242 45 Q HN 2.217 nan 8.270 nan 0.000 0.405 46 G N 2.059 110.865 108.800 0.009 0.000 2.234 46 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.260 46 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.260 46 G C 0.198 175.096 174.900 -0.003 0.000 0.987 46 G CA 0.091 45.193 45.100 0.003 0.000 0.625 46 G HN 1.039 nan 8.290 nan 0.000 0.532 47 A N 0.199 123.020 122.820 0.002 0.000 2.546 47 A HA 0.713 5.032 4.320 -0.001 0.000 0.243 47 A C 0.780 178.356 177.584 -0.013 0.000 1.063 47 A CA 1.565 53.599 52.037 -0.004 0.000 0.757 47 A CB 0.306 19.312 19.000 0.009 0.000 0.991 47 A HN 2.165 nan 8.150 nan 0.000 0.503 48 A N 2.228 125.022 122.820 -0.043 0.000 2.423 48 A HA 0.736 5.055 4.320 -0.001 0.000 0.304 48 A C -0.647 176.840 177.584 -0.162 0.000 1.104 48 A CA -0.528 51.458 52.037 -0.085 0.000 0.757 48 A CB 1.460 20.402 19.000 -0.096 0.000 1.313 48 A HN 1.163 nan 8.150 nan 0.000 0.423 49 V N 0.769 120.519 119.914 -0.272 0.000 2.555 49 V HA 0.628 4.748 4.120 -0.001 0.000 0.302 49 V C -0.638 174.919 176.094 -0.895 0.000 1.038 49 V CA -0.470 61.473 62.300 -0.594 0.000 0.887 49 V CB 1.585 33.053 31.823 -0.590 0.000 0.991 49 V HN 0.688 nan 8.190 nan 0.000 0.434 50 V N 3.211 122.470 119.914 -1.091 0.000 2.638 50 V HA 0.583 4.703 4.120 -0.001 0.000 0.306 50 V C -0.951 174.622 176.094 -0.869 0.000 1.052 50 V CA -0.592 61.263 62.300 -0.742 0.000 0.885 50 V CB 2.134 33.729 31.823 -0.379 0.000 0.999 50 V HN 0.848 nan 8.190 nan 0.000 0.424 51 W N 1.655 122.832 121.300 -0.205 0.000 2.929 51 W HA 0.856 5.515 4.660 -0.000 0.000 0.345 51 W C -0.325 176.150 176.519 -0.074 0.000 1.151 51 W CA -1.039 56.217 57.345 -0.149 0.000 1.111 51 W CB 2.497 31.912 29.460 -0.076 0.000 1.449 51 W HN 0.620 nan 8.180 nan 0.000 0.572 52 A N 1.935 124.886 122.820 0.219 0.000 2.343 52 A HA 0.839 5.159 4.320 -0.001 0.000 0.308 52 A C -1.325 176.324 177.584 0.108 0.000 1.092 52 A CA -0.606 51.505 52.037 0.124 0.000 0.751 52 A CB 1.047 20.094 19.000 0.077 0.000 1.203 52 A HN 0.527 nan 8.150 nan 0.000 0.452 53 I N 1.619 122.232 120.570 0.072 0.000 2.466 53 I HA 0.257 4.427 4.170 -0.001 0.000 0.289 53 I C -0.917 175.219 176.117 0.031 0.000 1.026 53 I CA -0.431 60.894 61.300 0.041 0.000 1.078 53 I CB 2.305 40.313 38.000 0.013 0.000 1.249 53 I HN 0.760 nan 8.210 nan 0.000 0.429 54 D N 5.141 125.556 120.400 0.025 0.000 2.225 54 D HA 0.602 5.242 4.640 -0.001 0.000 0.248 54 D C -0.569 175.738 176.300 0.011 0.000 1.096 54 D CA -0.099 53.913 54.000 0.019 0.000 0.863 54 D CB 1.273 42.085 40.800 0.020 0.000 1.156 54 D HN 0.616 nan 8.370 nan 0.000 0.450 55 A N 3.036 125.862 122.820 0.010 0.000 2.303 55 A HA 0.395 4.714 4.320 -0.001 0.000 0.320 55 A C 1.167 178.755 177.584 0.007 0.000 1.192 55 A CA -0.615 51.425 52.037 0.006 0.000 0.821 55 A CB 1.316 20.319 19.000 0.005 0.000 1.188 55 A HN 0.673 nan 8.150 nan 0.000 0.492 56 T N 1.209 115.766 114.554 0.005 0.000 2.720 56 T HA -0.003 4.346 4.350 -0.001 0.000 0.268 56 T C 0.871 175.575 174.700 0.006 0.000 1.037 56 T CA 2.195 64.299 62.100 0.005 0.000 1.144 56 T CB -0.025 68.845 68.868 0.004 0.000 0.864 56 T HN 0.623 nan 8.240 nan 0.000 0.444 57 S N -0.367 115.336 115.700 0.005 0.000 2.627 57 S HA 0.523 4.993 4.470 -0.001 0.000 0.283 57 S C -0.383 174.222 174.600 0.007 0.000 1.127 57 S CA -0.866 57.337 58.200 0.006 0.000 0.863 57 S CB 2.145 65.348 63.200 0.005 0.000 1.121 57 S HN 0.233 nan 8.310 nan 0.000 0.479 58 S N 0.570 116.275 115.700 0.010 0.000 2.576 58 S HA 0.666 5.136 4.470 -0.001 0.000 0.272 58 S C 0.441 175.047 174.600 0.010 0.000 1.352 58 S CA -0.034 58.173 58.200 0.012 0.000 1.021 58 S CB 0.604 63.813 63.200 0.015 0.000 0.887 58 S HN 1.146 nan 8.310 nan 0.000 0.542 59 G N 0.495 109.302 108.800 0.011 0.000 2.376 59 G HA2 0.343 4.303 3.960 -0.001 0.000 0.302 59 G HA3 0.343 4.303 3.960 -0.001 0.000 0.302 59 G C -1.257 173.645 174.900 0.004 0.000 1.586 59 G CA -1.190 43.914 45.100 0.007 0.000 0.907 59 G HN 0.669 nan 8.290 nan 0.000 0.655 60 R N 0.277 120.779 120.500 0.003 0.000 2.489 60 R HA 0.577 4.916 4.340 -0.001 0.000 0.287 60 R C 0.019 176.305 176.300 -0.024 0.000 1.053 60 R CA 0.103 56.200 56.100 -0.005 0.000 1.036 60 R CB 0.365 30.666 30.300 0.002 0.000 0.966 60 R HN 0.437 nan 8.270 nan 0.000 0.432 61 R N 1.641 122.113 120.500 -0.047 0.000 2.740 61 R HA 0.360 4.700 4.340 -0.001 0.000 0.282 61 R C -0.987 175.264 176.300 -0.081 0.000 0.969 61 R CA -0.512 55.552 56.100 -0.060 0.000 0.918 61 R CB 2.317 32.576 30.300 -0.069 0.000 1.175 61 R HN 0.585 nan 8.270 nan 0.000 0.464 62 T N 3.563 118.075 114.554 -0.070 0.000 2.743 62 T HA 0.424 4.774 4.350 -0.001 0.000 0.293 62 T C -0.258 174.385 174.700 -0.095 0.000 0.945 62 T CA -0.476 61.578 62.100 -0.076 0.000 1.030 62 T CB 0.251 69.090 68.868 -0.050 0.000 0.912 62 T HN 0.148 nan 8.240 nan 0.000 0.483 63 L N 3.630 124.781 121.223 -0.120 0.000 2.295 63 L HA 0.501 4.840 4.340 -0.001 0.000 0.285 63 L C 0.272 177.079 176.870 -0.104 0.000 1.035 63 L CA -0.719 54.035 54.840 -0.144 0.000 0.806 63 L CB 1.314 43.258 42.059 -0.192 0.000 1.214 63 L HN 0.558 nan 8.230 nan 0.000 0.426 64 T N 4.329 118.826 114.554 -0.096 0.000 2.809 64 T HA 0.580 4.929 4.350 -0.001 0.000 0.284 64 T C -0.194 174.491 174.700 -0.026 0.000 0.992 64 T CA -0.258 61.820 62.100 -0.037 0.000 0.957 64 T CB 1.304 70.161 68.868 -0.018 0.000 0.942 64 T HN 0.281 nan 8.240 nan 0.000 0.439 65 I N 3.041 123.637 120.570 0.044 0.000 2.362 65 I HA 0.451 4.620 4.170 -0.001 0.000 0.289 65 I C 0.342 176.623 176.117 0.273 0.000 0.994 65 I CA -0.784 60.583 61.300 0.112 0.000 1.158 65 I CB 1.474 39.541 38.000 0.112 0.000 1.315 65 I HN 0.306 nan 8.210 nan 0.000 0.451 66 R N 7.121 127.789 120.500 0.280 0.000 2.312 66 R HA 0.544 4.884 4.340 -0.001 0.000 0.311 66 R C -1.614 175.008 176.300 0.537 0.000 1.004 66 R CA -0.339 55.960 56.100 0.332 0.000 0.902 66 R CB 0.975 31.386 30.300 0.185 0.000 1.073 66 R HN 0.635 nan 8.270 nan 0.000 0.457 67 Y N 0.484 121.038 120.300 0.423 0.000 2.625 67 Y HA 0.771 5.321 4.550 -0.001 0.000 0.338 67 Y C -1.888 174.103 175.900 0.153 0.000 1.123 67 Y CA -1.254 57.085 58.100 0.399 0.000 1.046 67 Y CB 1.320 39.906 38.460 0.209 0.000 1.299 67 Y HN 0.607 nan 8.280 nan 0.000 0.464 68 A N 2.403 125.068 122.820 -0.258 0.000 2.371 68 A HA 0.658 4.978 4.320 -0.001 0.000 0.311 68 A C -1.617 175.764 177.584 -0.339 0.000 1.068 68 A CA -0.764 50.815 52.037 -0.762 0.000 0.744 68 A CB 1.325 19.326 19.000 -1.666 0.000 1.239 68 A HN 0.748 nan 8.150 nan 0.000 0.435 69 N N 1.648 120.019 118.700 -0.548 0.000 2.648 69 N HA 0.301 5.041 4.740 -0.001 0.000 0.261 69 N C 0.525 175.352 175.510 -1.138 0.000 1.138 69 N CA 0.268 52.918 53.050 -0.668 0.000 0.804 69 N CB 1.236 39.637 38.487 -0.144 0.000 1.237 69 N HN 0.683 nan 8.380 nan 0.000 0.532 70 G N 0.406 107.729 108.800 -2.462 0.000 2.920 70 G HA2 0.173 4.132 3.960 -0.001 0.000 0.208 70 G HA3 0.173 4.132 3.960 -0.001 0.000 0.208 70 G C 0.661 174.948 174.900 -1.023 0.000 1.159 70 G CA 0.107 44.001 45.100 -2.010 0.000 0.784 70 G HN 0.512 nan 8.290 nan 0.000 0.535 71 G N -0.974 107.413 108.800 -0.688 0.000 2.547 71 G HA2 0.341 4.300 3.960 -0.001 0.000 0.291 71 G HA3 0.341 4.300 3.960 -0.001 0.000 0.291 71 G C 1.111 175.910 174.900 -0.168 0.000 1.211 71 G CA 0.536 45.535 45.100 -0.168 0.000 0.950 71 G HN 0.110 nan 8.290 nan 0.000 0.504 72 T N -0.810 113.700 114.554 -0.073 0.000 2.732 72 T HA 0.171 4.521 4.350 -0.001 0.000 0.261 72 T C 1.396 176.064 174.700 -0.053 0.000 1.040 72 T CA 1.603 63.664 62.100 -0.064 0.000 1.145 72 T CB -0.571 68.278 68.868 -0.031 0.000 0.866 72 T HN 0.888 nan 8.240 nan 0.000 0.427 73 A N 1.447 124.250 122.820 -0.028 0.000 2.332 73 A HA 0.550 4.869 4.320 -0.001 0.000 0.258 73 A C 0.175 177.747 177.584 -0.020 0.000 1.087 73 A CA -0.629 51.398 52.037 -0.016 0.000 0.802 73 A CB -0.117 18.884 19.000 0.001 0.000 1.042 73 A HN 0.627 nan 8.150 nan 0.000 0.489 74 N N 0.103 118.794 118.700 -0.015 0.000 2.345 74 N HA 0.146 4.886 4.740 -0.001 0.000 0.243 74 N C -0.022 175.484 175.510 -0.007 0.000 1.246 74 N CA 0.742 53.783 53.050 -0.015 0.000 0.863 74 N CB 0.207 38.685 38.487 -0.015 0.000 1.096 74 N HN 0.524 nan 8.380 nan 0.000 0.446 75 R N 1.618 122.110 120.500 -0.013 0.000 2.868 75 R HA 0.256 4.596 4.340 -0.001 0.000 0.289 75 R C -0.726 175.560 176.300 -0.023 0.000 1.443 75 R CA -0.742 55.360 56.100 0.004 0.000 1.651 75 R CB 0.046 30.370 30.300 0.040 0.000 1.242 75 R HN 0.503 nan 8.270 nan 0.000 0.621 76 N N 0.559 119.244 118.700 -0.024 0.000 2.381 76 N HA 0.143 4.882 4.740 -0.001 0.000 0.241 76 N C 0.303 175.806 175.510 -0.013 0.000 1.279 76 N CA 0.568 53.598 53.050 -0.033 0.000 0.896 76 N CB 0.952 39.429 38.487 -0.017 0.000 1.118 76 N HN 0.451 nan 8.380 nan 0.000 0.438 77 G N -1.283 107.512 108.800 -0.009 0.000 2.481 77 G HA2 0.453 4.413 3.960 -0.001 0.000 0.315 77 G HA3 0.453 4.413 3.960 -0.001 0.000 0.315 77 G C -1.028 173.895 174.900 0.038 0.000 1.231 77 G CA -0.451 44.660 45.100 0.020 0.000 0.968 77 G HN 0.428 nan 8.290 nan 0.000 0.482 78 S N 0.077 115.807 115.700 0.050 0.000 2.451 78 S HA 0.602 5.072 4.470 -0.001 0.000 0.301 78 S C -0.784 173.873 174.600 0.095 0.000 1.116 78 S CA -0.594 57.645 58.200 0.065 0.000 1.093 78 S CB 1.033 64.260 63.200 0.046 0.000 1.017 78 S HN 0.610 nan 8.310 nan 0.000 0.482 79 L N 6.204 127.509 121.223 0.138 0.000 2.325 79 L HA 0.743 5.083 4.340 -0.001 0.000 0.281 79 L C -1.325 175.672 176.870 0.212 0.000 1.004 79 L CA -0.342 54.599 54.840 0.168 0.000 0.823 79 L CB 1.629 43.777 42.059 0.149 0.000 1.236 79 L HN 0.543 nan 8.230 nan 0.000 0.415 80 V N 6.020 126.032 119.914 0.164 0.000 2.540 80 V HA 0.526 4.645 4.120 -0.001 0.000 0.302 80 V C -0.383 175.796 176.094 0.141 0.000 1.035 80 V CA -0.610 61.776 62.300 0.144 0.000 0.873 80 V CB 1.947 33.818 31.823 0.080 0.000 0.992 80 V HN 0.480 nan 8.190 nan 0.000 0.428 81 I N 4.686 125.349 120.570 0.154 0.000 2.362 81 I HA 0.469 4.639 4.170 -0.001 0.000 0.289 81 I C 0.282 176.451 176.117 0.086 0.000 0.994 81 I CA -0.473 60.902 61.300 0.126 0.000 1.158 81 I CB 1.225 39.319 38.000 0.156 0.000 1.315 81 I HN 0.740 nan 8.210 nan 0.000 0.451 82 N N 3.709 122.448 118.700 0.065 0.000 2.738 82 N HA -0.141 4.599 4.740 -0.001 0.000 0.249 82 N C 0.759 176.290 175.510 0.035 0.000 1.047 82 N CA 1.020 54.097 53.050 0.045 0.000 0.707 82 N CB -1.233 37.279 38.487 0.042 0.000 0.937 82 N HN 1.004 nan 8.380 nan 0.000 0.545 88 N N -0.001 118.536 118.700 -0.272 0.000 2.482 88 N HA 0.711 5.450 4.740 -0.001 0.000 0.279 88 N C -1.388 173.912 175.510 -0.350 0.000 1.182 88 N CA -0.178 52.761 53.050 -0.185 0.000 0.969 88 N CB 1.070 39.521 38.487 -0.061 0.000 1.201 88 N HN 0.288 nan 8.380 nan 0.000 0.523 89 Y N -1.233 119.075 120.300 0.013 0.000 2.598 89 Y HA 0.461 5.011 4.550 -0.001 0.000 0.340 89 Y C 0.589 176.495 175.900 0.010 0.000 1.038 89 Y CA -0.916 57.190 58.100 0.010 0.000 1.100 89 Y CB 1.583 40.050 38.460 0.011 0.000 1.281 89 Y HN 0.380 nan 8.280 nan 0.000 0.488 90 T N -0.953 113.700 114.554 0.165 0.000 2.859 90 T HA 0.762 5.111 4.350 -0.001 0.000 0.281 90 T C -1.094 173.654 174.700 0.080 0.000 1.005 90 T CA -0.776 61.378 62.100 0.090 0.000 1.025 90 T CB 1.283 70.181 68.868 0.051 0.000 0.977 90 T HN 0.351 nan 8.240 nan 0.000 0.458 91 V N 2.566 122.505 119.914 0.042 0.000 2.483 91 V HA 0.456 4.575 4.120 -0.001 0.000 0.297 91 V C 0.045 176.118 176.094 -0.035 0.000 1.027 91 V CA -0.891 61.412 62.300 0.004 0.000 0.855 91 V CB 1.763 33.584 31.823 -0.004 0.000 0.995 91 V HN 1.103 nan 8.190 nan 0.000 0.424 92 S N 6.012 121.687 115.700 -0.042 0.000 2.513 92 S HA 0.657 5.127 4.470 -0.001 0.000 0.276 92 S C -0.173 174.343 174.600 -0.140 0.000 1.254 92 S CA -0.410 57.756 58.200 -0.057 0.000 1.053 92 S CB 0.684 63.872 63.200 -0.021 0.000 0.958 92 S HN 0.577 nan 8.310 nan 0.000 0.491 93 L N 4.528 125.648 121.223 -0.172 0.000 2.529 93 L HA 0.328 4.668 4.340 -0.001 0.000 0.246 93 L C -2.360 174.444 176.870 -0.110 0.000 1.394 93 L CA -1.672 52.952 54.840 -0.360 0.000 0.906 93 L CB 1.211 42.995 42.059 -0.458 0.000 1.170 93 L HN 0.391 nan 8.230 nan 0.000 0.501 94 P HA 0.016 nan 4.420 nan 0.000 0.274 94 P C 0.276 177.623 177.300 0.079 0.000 1.256 94 P CA -0.090 63.037 63.100 0.046 0.000 0.795 94 P CB 0.719 32.445 31.700 0.044 0.000 1.038 95 T N -0.148 114.396 114.554 -0.018 0.000 2.946 95 T HA 0.050 4.400 4.350 -0.001 0.000 0.312 95 T C 1.308 175.938 174.700 -0.117 0.000 1.066 95 T CA 0.860 62.898 62.100 -0.104 0.000 1.138 95 T CB -0.501 68.281 68.868 -0.143 0.000 1.014 95 T HN 0.594 nan 8.240 nan 0.000 0.544 96 T N 0.884 115.294 114.554 -0.241 0.000 3.069 96 T HA 0.406 4.756 4.350 -0.001 0.000 0.252 96 T C 1.644 176.176 174.700 -0.280 0.000 1.053 96 T CA 0.600 62.532 62.100 -0.281 0.000 0.964 96 T CB 0.014 68.625 68.868 -0.427 0.000 1.005 96 T HN 1.334 nan 8.240 nan 0.000 0.532 97 G N 0.913 109.534 108.800 -0.299 0.000 2.241 97 G HA2 0.153 4.112 3.960 -0.001 0.000 0.244 97 G HA3 0.153 4.112 3.960 -0.001 0.000 0.244 97 G C 0.233 174.948 174.900 -0.309 0.000 0.998 97 G CA -0.310 44.637 45.100 -0.255 0.000 0.621 97 G HN 1.564 nan 8.290 nan 0.000 0.519 98 A N -1.944 120.617 122.820 -0.431 0.000 2.608 98 A HA 0.586 4.906 4.320 -0.001 0.000 0.292 98 A C -0.038 177.159 177.584 -0.646 0.000 1.066 98 A CA 0.262 52.030 52.037 -0.449 0.000 0.676 98 A CB -0.252 18.605 19.000 -0.238 0.000 1.277 98 A HN 0.669 nan 8.150 nan 0.000 0.413 99 W N 0.613 121.646 121.300 -0.446 0.000 2.611 99 W HA -0.029 4.631 4.660 -0.000 0.000 0.251 99 W C 2.076 178.170 176.519 -0.708 0.000 1.265 99 W CA 1.569 58.473 57.345 -0.735 0.000 1.295 99 W CB 0.275 29.025 29.460 -1.184 0.000 1.129 99 W HN 0.843 nan 8.180 nan 0.000 0.630 100 T N -4.563 109.847 114.554 -0.239 0.000 3.107 100 T HA 0.116 4.466 4.350 -0.001 0.000 0.249 100 T C 0.598 175.204 174.700 -0.157 0.000 1.096 100 T CA 0.121 62.181 62.100 -0.067 0.000 1.012 100 T CB -0.121 68.792 68.868 0.075 0.000 0.977 100 T HN -0.280 nan 8.240 nan 0.000 0.527 101 T N 2.554 116.872 114.554 -0.394 0.000 2.749 101 T HA 0.493 4.842 4.350 -0.001 0.000 0.287 101 T C -1.274 173.098 174.700 -0.547 0.000 0.970 101 T CA -0.623 61.292 62.100 -0.309 0.000 0.980 101 T CB 0.536 69.258 68.868 -0.243 0.000 0.924 101 T HN 0.393 nan 8.240 nan 0.000 0.456 102 W N 2.313 123.507 121.300 -0.176 0.000 2.666 102 W HA 0.607 5.266 4.660 -0.001 0.000 0.334 102 W C 0.318 176.666 176.519 -0.286 0.000 1.051 102 W CA -0.772 56.433 57.345 -0.232 0.000 1.224 102 W CB 1.180 30.574 29.460 -0.111 0.000 1.405 102 W HN 0.368 nan 8.180 nan 0.000 0.513 103 Q N 0.640 120.261 119.800 -0.299 0.000 2.892 103 Q HA 0.613 4.953 4.340 -0.001 0.000 0.307 103 Q C -0.466 175.431 176.000 -0.172 0.000 1.039 103 Q CA -0.833 54.812 55.803 -0.264 0.000 0.792 103 Q CB 1.716 30.245 28.738 -0.349 0.000 1.504 103 Q HN 0.510 nan 8.270 nan 0.000 0.487 104 T N -2.763 111.822 114.554 0.051 0.000 2.907 104 T HA 0.894 5.244 4.350 -0.001 0.000 0.292 104 T C -0.971 173.940 174.700 0.351 0.000 1.043 104 T CA -0.762 61.482 62.100 0.239 0.000 1.003 104 T CB 1.858 70.806 68.868 0.133 0.000 1.084 104 T HN 0.629 nan 8.240 nan 0.000 0.483 105 A N 1.248 124.263 122.820 0.325 0.000 2.350 105 A HA 0.819 5.139 4.320 -0.001 0.000 0.324 105 A C 0.027 177.656 177.584 0.075 0.000 1.118 105 A CA -0.839 51.294 52.037 0.160 0.000 0.783 105 A CB 1.762 20.775 19.000 0.021 0.000 1.236 105 A HN 1.036 nan 8.150 nan 0.000 0.457 106 T N 0.874 115.451 114.554 0.039 0.000 2.863 106 T HA 0.655 5.005 4.350 -0.001 0.000 0.285 106 T C -1.290 173.399 174.700 -0.018 0.000 1.009 106 T CA -0.279 61.824 62.100 0.004 0.000 0.989 106 T CB 0.563 69.435 68.868 0.007 0.000 1.004 106 T HN 1.117 nan 8.240 nan 0.000 0.455 107 I N 3.384 123.922 120.570 -0.054 0.000 2.649 107 I HA 0.439 4.609 4.170 -0.001 0.000 0.289 107 I C -1.732 174.303 176.117 -0.137 0.000 1.222 107 I CA -0.461 60.788 61.300 -0.084 0.000 1.046 107 I CB 2.124 40.064 38.000 -0.100 0.000 1.272 107 I HN 0.514 nan 8.210 nan 0.000 0.425 108 D N 6.737 127.069 120.400 -0.114 0.000 2.210 108 D HA 0.629 5.269 4.640 -0.001 0.000 0.249 108 D C -0.489 175.663 176.300 -0.246 0.000 1.078 108 D CA 0.236 54.160 54.000 -0.127 0.000 0.875 108 D CB 1.864 42.636 40.800 -0.045 0.000 1.175 108 D HN 0.426 nan 8.370 nan 0.000 0.440 109 V N -0.981 118.763 119.914 -0.282 0.000 3.078 109 V HA 0.591 4.711 4.120 -0.001 0.000 0.311 109 V C -1.020 175.025 176.094 -0.082 0.000 1.138 109 V CA -1.017 61.030 62.300 -0.422 0.000 1.007 109 V CB 2.578 33.996 31.823 -0.675 0.000 1.045 109 V HN 0.183 nan 8.190 nan 0.000 0.432 110 D N 2.834 123.281 120.400 0.079 0.000 2.232 110 D HA 0.613 5.253 4.640 -0.001 0.000 0.242 110 D C -0.341 175.992 176.300 0.055 0.000 1.093 110 D CA 0.150 54.194 54.000 0.073 0.000 0.845 110 D CB 1.809 42.676 40.800 0.111 0.000 1.124 110 D HN 0.589 nan 8.370 nan 0.000 0.467 111 L N 1.392 122.628 121.223 0.022 0.000 2.344 111 L HA 0.513 4.853 4.340 -0.001 0.000 0.272 111 L C -0.010 176.875 176.870 0.026 0.000 1.035 111 L CA -1.172 53.681 54.840 0.021 0.000 0.807 111 L CB 1.730 43.789 42.059 0.001 0.000 1.237 111 L HN -0.013 nan 8.230 nan 0.000 0.442 112 V N 0.835 120.765 119.914 0.028 0.000 2.612 112 V HA 0.178 4.298 4.120 -0.001 0.000 0.301 112 V C 0.182 176.287 176.094 0.018 0.000 1.046 112 V CA -0.727 61.587 62.300 0.024 0.000 0.946 112 V CB 1.463 33.302 31.823 0.026 0.000 1.003 112 V HN 0.810 nan 8.190 nan 0.000 0.459 113 Q N 2.001 121.810 119.800 0.015 0.000 2.368 113 Q HA 0.287 4.627 4.340 -0.001 0.000 0.331 113 Q C 0.680 176.688 176.000 0.014 0.000 1.086 113 Q CA 1.418 57.229 55.803 0.013 0.000 1.031 113 Q CB -0.035 28.709 28.738 0.011 0.000 1.125 113 Q HN 1.306 nan 8.270 nan 0.000 0.389 114 G N 3.467 112.275 108.800 0.013 0.000 2.484 114 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.225 114 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.225 114 G C -0.679 174.232 174.900 0.018 0.000 1.250 114 G CA -0.157 44.952 45.100 0.015 0.000 0.926 114 G HN 0.825 nan 8.290 nan 0.000 0.581 115 N N 1.470 120.182 118.700 0.020 0.000 2.514 115 N HA 0.267 5.006 4.740 -0.001 0.000 0.277 115 N C -0.803 174.723 175.510 0.028 0.000 1.126 115 N CA -0.066 52.999 53.050 0.024 0.000 0.978 115 N CB 0.079 38.581 38.487 0.024 0.000 1.106 115 N HN 0.527 nan 8.380 nan 0.000 0.461 116 N N 3.610 122.331 118.700 0.034 0.000 2.296 116 N HA 0.326 5.066 4.740 -0.001 0.000 0.294 116 N C -0.799 174.743 175.510 0.053 0.000 1.033 116 N CA -0.547 52.527 53.050 0.040 0.000 0.839 116 N CB 1.865 40.374 38.487 0.037 0.000 1.395 116 N HN 0.422 nan 8.380 nan 0.000 0.479 117 I N 2.395 122.997 120.570 0.053 0.000 2.331 117 I HA 0.279 4.448 4.170 -0.001 0.000 0.292 117 I C 0.156 176.326 176.117 0.088 0.000 0.998 117 I CA -0.651 60.686 61.300 0.062 0.000 1.267 117 I CB 1.172 39.193 38.000 0.035 0.000 1.386 117 I HN 0.110 nan 8.210 nan 0.000 0.476 118 V N 7.223 127.222 119.914 0.142 0.000 2.357 118 V HA 0.341 4.461 4.120 -0.001 0.000 0.284 118 V C 0.003 176.243 176.094 0.242 0.000 1.018 118 V CA -0.731 61.689 62.300 0.201 0.000 0.841 118 V CB 1.356 33.321 31.823 0.236 0.000 0.991 118 V HN 0.659 nan 8.190 nan 0.000 0.437 119 Q N 3.999 123.891 119.800 0.153 0.000 2.322 119 Q HA 0.577 4.916 4.340 -0.001 0.000 0.265 119 Q C -1.109 174.975 176.000 0.139 0.000 0.985 119 Q CA -0.874 54.975 55.803 0.077 0.000 0.849 119 Q CB 2.988 31.736 28.738 0.015 0.000 1.274 119 Q HN 0.584 nan 8.270 nan 0.000 0.449 120 L N 2.650 123.953 121.223 0.133 0.000 2.280 120 L HA 0.402 4.742 4.340 -0.001 0.000 0.287 120 L C -0.785 176.115 176.870 0.048 0.000 1.023 120 L CA 0.086 55.019 54.840 0.155 0.000 0.819 120 L CB 1.309 43.552 42.059 0.306 0.000 1.212 120 L HN 0.664 nan 8.230 nan 0.000 0.420 121 S N 3.787 119.515 115.700 0.046 0.000 2.536 121 S HA 0.911 5.381 4.470 -0.001 0.000 0.298 121 S C -0.143 174.474 174.600 0.029 0.000 1.083 121 S CA -0.543 57.669 58.200 0.021 0.000 0.995 121 S CB 1.589 64.796 63.200 0.011 0.000 1.058 121 S HN 0.983 nan 8.310 nan 0.000 0.488 122 A N 1.716 124.551 122.820 0.024 0.000 2.488 122 A HA 0.457 4.777 4.320 -0.001 0.000 0.249 122 A C 1.387 178.984 177.584 0.021 0.000 1.083 122 A CA 0.110 52.163 52.037 0.027 0.000 0.768 122 A CB -0.379 18.640 19.000 0.031 0.000 1.017 122 A HN 1.272 nan 8.150 nan 0.000 0.496 123 T N -0.598 113.968 114.554 0.019 0.000 3.081 123 T HA 0.176 4.526 4.350 -0.001 0.000 0.255 123 T C 0.802 175.510 174.700 0.014 0.000 1.113 123 T CA 0.933 63.042 62.100 0.015 0.000 1.082 123 T CB -0.541 68.334 68.868 0.012 0.000 0.939 123 T HN 1.084 nan 8.240 nan 0.000 0.506 124 T N -2.155 112.410 114.554 0.018 0.000 2.926 124 T HA 0.764 5.114 4.350 -0.001 0.000 0.289 124 T C 1.277 175.991 174.700 0.024 0.000 1.054 124 T CA -0.362 61.749 62.100 0.019 0.000 1.015 124 T CB 1.625 70.506 68.868 0.020 0.000 1.167 124 T HN 0.031 nan 8.240 nan 0.000 0.526 125 A N -0.091 122.743 122.820 0.023 0.000 2.209 125 A HA 0.102 4.422 4.320 -0.001 0.000 0.212 125 A C 1.841 179.445 177.584 0.033 0.000 1.158 125 A CA 0.694 52.745 52.037 0.024 0.000 0.742 125 A CB -0.833 18.179 19.000 0.020 0.000 0.790 125 A HN 0.923 nan 8.150 nan 0.000 0.472 126 E N -0.567 119.658 120.200 0.041 0.000 2.482 126 E HA 0.254 4.603 4.350 -0.001 0.000 0.196 126 E C 1.244 177.886 176.600 0.069 0.000 1.047 126 E CA 0.193 56.629 56.400 0.060 0.000 0.869 126 E CB -0.179 29.564 29.700 0.071 0.000 0.836 126 E HN 0.692 nan 8.360 nan 0.000 0.520 127 G N 1.101 109.933 108.800 0.055 0.000 2.642 127 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.231 127 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.231 127 G C -0.290 174.654 174.900 0.074 0.000 1.338 127 G CA -0.546 44.589 45.100 0.059 0.000 0.883 127 G HN 0.124 nan 8.290 nan 0.000 0.570 128 L N 2.538 123.814 121.223 0.088 0.000 2.439 128 L HA 0.477 4.816 4.340 -0.001 0.000 0.259 128 L C -1.093 175.874 176.870 0.162 0.000 1.129 128 L CA -1.783 53.119 54.840 0.103 0.000 0.803 128 L CB 1.205 43.331 42.059 0.110 0.000 1.161 128 L HN 0.569 nan 8.230 nan 0.000 0.462 129 P HA 0.038 nan 4.420 nan 0.000 0.275 129 P C -1.222 176.277 177.300 0.333 0.000 1.270 129 P CA -0.525 62.743 63.100 0.279 0.000 0.791 129 P CB 0.352 32.206 31.700 0.257 0.000 1.089 130 N N 0.179 119.113 118.700 0.390 0.000 2.497 130 N HA 0.156 4.895 4.740 -0.001 0.000 0.268 130 N C -0.223 175.580 175.510 0.488 0.000 1.171 130 N CA 0.117 53.387 53.050 0.365 0.000 0.948 130 N CB -0.112 38.455 38.487 0.132 0.000 1.069 130 N HN 0.253 nan 8.380 nan 0.000 0.460 131 I N 1.989 122.885 120.570 0.545 0.000 2.328 131 I HA 0.071 4.241 4.170 -0.001 0.000 0.287 131 I C 1.277 177.756 176.117 0.604 0.000 1.012 131 I CA -0.428 61.215 61.300 0.570 0.000 1.195 131 I CB 1.155 39.455 38.000 0.500 0.000 1.350 131 I HN 0.465 nan 8.210 nan 0.000 0.464 132 D N 4.543 125.293 120.400 0.583 0.000 2.120 132 D HA -0.051 4.589 4.640 -0.001 0.000 0.202 132 D C 0.521 176.995 176.300 0.290 0.000 0.972 132 D CA 1.150 55.351 54.000 0.335 0.000 0.837 132 D CB 0.710 41.502 40.800 -0.013 0.000 0.989 132 D HN 0.585 nan 8.370 nan 0.000 0.469 133 S N -1.379 114.505 115.700 0.305 0.000 2.587 133 S HA 0.489 4.958 4.470 -0.001 0.000 0.269 133 S C -1.655 173.029 174.600 0.139 0.000 1.154 133 S CA -1.114 57.231 58.200 0.241 0.000 0.824 133 S CB 1.410 64.680 63.200 0.117 0.000 1.118 133 S HN 0.134 nan 8.310 nan 0.000 0.462 134 L N 1.721 122.909 121.223 -0.059 0.000 2.349 134 L HA 0.817 5.156 4.340 -0.001 0.000 0.278 134 L C -0.380 176.340 176.870 -0.249 0.000 0.996 134 L CA 0.028 54.645 54.840 -0.372 0.000 0.825 134 L CB 1.816 43.166 42.059 -1.181 0.000 1.243 134 L HN 0.948 nan 8.230 nan 0.000 0.412 135 S N 4.087 119.683 115.700 -0.173 0.000 2.475 135 S HA 0.872 5.341 4.470 -0.001 0.000 0.298 135 S C -1.101 173.418 174.600 -0.135 0.000 1.119 135 S CA -0.477 57.653 58.200 -0.116 0.000 1.085 135 S CB 1.186 64.349 63.200 -0.062 0.000 1.028 135 S HN 0.476 nan 8.310 nan 0.000 0.489 136 V N 5.128 124.976 119.914 -0.110 0.000 2.525 136 V HA 0.572 4.692 4.120 -0.001 0.000 0.299 136 V C -0.834 175.220 176.094 -0.068 0.000 1.034 136 V CA -0.655 61.582 62.300 -0.105 0.000 0.863 136 V CB 1.613 33.370 31.823 -0.110 0.000 0.999 136 V HN 0.735 nan 8.190 nan 0.000 0.423 137 V N 2.919 122.797 119.914 -0.061 0.000 2.588 137 V HA 1.019 5.139 4.120 -0.001 0.000 0.304 137 V C 0.300 176.371 176.094 -0.039 0.000 1.042 137 V CA 0.026 62.301 62.300 -0.042 0.000 0.877 137 V CB 1.724 33.526 31.823 -0.036 0.000 0.996 137 V HN 1.259 nan 8.190 nan 0.000 0.425 138 G N 2.586 111.369 108.800 -0.029 0.000 2.380 138 G HA2 0.560 4.520 3.960 -0.001 0.000 0.250 138 G HA3 0.560 4.520 3.960 -0.001 0.000 0.250 138 G C 0.068 174.958 174.900 -0.017 0.000 1.578 138 G CA 0.025 45.112 45.100 -0.023 0.000 0.974 138 G HN 1.772 nan 8.290 nan 0.000 0.680 139 G N 0.941 109.734 108.800 -0.012 0.000 2.614 139 G HA2 0.110 4.069 3.960 -0.001 0.000 0.303 139 G HA3 0.110 4.069 3.960 -0.001 0.000 0.303 139 G C 0.348 175.243 174.900 -0.008 0.000 1.270 139 G CA 0.966 46.062 45.100 -0.008 0.000 0.988 139 G HN 1.898 nan 8.290 nan 0.000 0.551 140 T N 1.103 115.654 114.554 -0.006 0.000 2.770 140 T HA 0.612 4.961 4.350 -0.001 0.000 0.283 140 T C 0.105 174.802 174.700 -0.004 0.000 0.988 140 T CA 0.219 62.316 62.100 -0.004 0.000 0.957 140 T CB 1.342 70.209 68.868 -0.001 0.000 0.930 140 T HN 1.658 nan 8.240 nan 0.000 0.443 141 V N 1.841 121.751 119.914 -0.006 0.000 2.962 141 V HA 0.937 5.057 4.120 -0.001 0.000 0.313 141 V C -0.682 175.412 176.094 -0.001 0.000 1.099 141 V CA -1.474 60.822 62.300 -0.006 0.000 0.971 141 V CB 2.179 33.993 31.823 -0.016 0.000 1.028 141 V HN 1.016 nan 8.190 nan 0.000 0.430 142 R N 2.049 122.552 120.500 0.006 0.000 2.781 142 R HA 0.891 5.230 4.340 -0.001 0.000 0.269 142 R C -0.349 175.965 176.300 0.024 0.000 1.025 142 R CA -0.436 55.672 56.100 0.013 0.000 0.914 142 R CB 1.666 31.975 30.300 0.015 0.000 1.236 142 R HN 1.452 nan 8.270 nan 0.000 0.465 143 A N 0.832 123.674 122.820 0.036 0.000 2.567 143 A HA 0.398 4.718 4.320 -0.001 0.000 0.240 143 A C 0.559 178.174 177.584 0.052 0.000 1.053 143 A CA 0.747 52.818 52.037 0.057 0.000 0.755 143 A CB -0.267 18.776 19.000 0.072 0.000 0.978 143 A HN 0.819 nan 8.150 nan 0.000 0.507 144 G N 1.365 110.201 108.800 0.060 0.000 2.543 144 G HA2 0.458 4.418 3.960 -0.001 0.000 0.267 144 G HA3 0.458 4.418 3.960 -0.001 0.000 0.267 144 G C -0.334 174.597 174.900 0.052 0.000 1.406 144 G CA -0.716 44.414 45.100 0.050 0.000 1.048 144 G HN 0.735 nan 8.290 nan 0.000 0.548 145 N N -0.801 117.924 118.700 0.041 0.000 2.408 145 N HA 0.287 5.027 4.740 -0.001 0.000 0.280 145 N C -0.486 175.042 175.510 0.031 0.000 1.002 145 N CA -0.303 52.768 53.050 0.035 0.000 0.907 145 N CB 1.509 40.011 38.487 0.026 0.000 1.161 145 N HN 0.329 nan 8.380 nan 0.000 0.488 146 c N 1.173 119.789 118.600 0.027 0.000 2.657 146 c HA 0.800 5.370 4.570 -0.001 0.000 0.404 146 c C 1.314 175.407 174.090 0.005 0.000 1.291 146 c CA 0.303 56.639 56.329 0.012 0.000 2.218 146 c CB -0.138 42.374 42.510 0.004 0.000 2.687 146 c HN 0.923 nan 8.230 nan 0.000 0.634 147 G N 0.000 108.798 108.800 -0.004 0.000 5.446 147 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 147 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 147 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925