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 2w87_1_B DATA FIRST_RESID 9 DATA SEQUENCE ALLLQEAQAG FcRVDGTIDN NHTGFTGSGF ANTNNAQGAA VVWAIDATSS DATA SEQUENCE GRRTLTIRYA NGGTANRNGS LVINGGSNGN YTVSLPTTGA WTTWQTATID DATA SEQUENCE VDLVQGNNIV QLSATTAEGL PNIDSLSVVG GTVRAGNcG 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.573 177.584 -0.019 0.000 1.274 9 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 9 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 10 L N 2.760 123.969 121.223 -0.024 0.000 2.361 10 L HA 0.682 5.021 4.340 -0.001 0.000 0.278 10 L C -0.696 176.157 176.870 -0.029 0.000 1.113 10 L CA -0.272 54.556 54.840 -0.019 0.000 0.849 10 L CB 0.899 42.946 42.059 -0.020 0.000 1.155 10 L HN 0.718 nan 8.230 nan 0.000 0.452 11 L N 6.801 128.017 121.223 -0.012 0.000 2.295 11 L HA 0.502 4.842 4.340 -0.001 0.000 0.281 11 L C -1.211 175.672 176.870 0.022 0.000 1.018 11 L CA -0.163 54.671 54.840 -0.009 0.000 0.841 11 L CB 1.001 43.058 42.059 -0.003 0.000 1.218 11 L HN 0.537 nan 8.230 nan 0.000 0.424 12 L N 5.385 126.623 121.223 0.026 0.000 2.257 12 L HA 0.515 4.854 4.340 -0.001 0.000 0.290 12 L C -0.082 176.921 176.870 0.221 0.000 1.044 12 L CA -0.423 54.497 54.840 0.133 0.000 0.810 12 L CB 1.063 43.215 42.059 0.155 0.000 1.193 12 L HN 0.543 nan 8.230 nan 0.000 0.425 13 Q N 2.997 122.909 119.800 0.186 0.000 2.301 13 Q HA 0.244 4.583 4.340 -0.001 0.000 0.267 13 Q C -0.364 175.607 176.000 -0.048 0.000 1.035 13 Q CA -0.867 54.999 55.803 0.106 0.000 0.856 13 Q CB 2.318 31.071 28.738 0.025 0.000 1.337 13 Q HN 0.547 nan 8.270 nan 0.000 0.450 14 E N 0.009 119.960 120.200 -0.414 0.000 2.508 14 E HA -0.021 4.328 4.350 -0.001 0.000 0.266 14 E C 0.017 176.325 176.600 -0.486 0.000 1.010 14 E CA 0.791 56.555 56.400 -1.060 0.000 0.955 14 E CB 0.195 29.365 29.700 -0.883 0.000 0.946 14 E HN 0.703 nan 8.360 nan 0.000 0.454 15 A N 1.794 124.364 122.820 -0.417 0.000 2.860 15 A HA -0.200 4.119 4.320 -0.001 0.000 0.267 15 A C -0.101 177.454 177.584 -0.049 0.000 1.421 15 A CA 1.558 53.505 52.037 -0.150 0.000 0.831 15 A CB -1.486 17.420 19.000 -0.157 0.000 1.041 15 A HN 0.621 nan 8.150 nan 0.000 0.623 16 Q N -1.601 118.206 119.800 0.011 0.000 2.495 16 Q HA 0.715 5.054 4.340 -0.001 0.000 0.287 16 Q C 0.026 176.103 176.000 0.127 0.000 1.078 16 Q CA -0.053 55.786 55.803 0.060 0.000 0.793 16 Q CB 1.829 30.599 28.738 0.052 0.000 1.459 16 Q HN 1.344 nan 8.270 nan 0.000 0.422 17 A N -0.125 122.755 122.820 0.101 0.000 2.540 17 A HA 0.435 4.755 4.320 -0.001 0.000 0.239 17 A C 1.140 178.815 177.584 0.152 0.000 1.061 17 A CA 1.367 53.469 52.037 0.108 0.000 0.758 17 A CB -0.615 18.428 19.000 0.072 0.000 0.991 17 A HN 1.097 nan 8.150 nan 0.000 0.502 18 G N 0.785 109.683 108.800 0.164 0.000 2.232 18 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.226 18 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.226 18 G C 0.101 175.185 174.900 0.307 0.000 0.996 18 G CA 0.284 45.507 45.100 0.205 0.000 0.626 18 G HN 1.343 nan 8.290 nan 0.000 0.509 19 F N 1.808 121.849 119.950 0.152 0.000 2.411 19 F HA 0.586 5.112 4.527 -0.002 0.000 0.355 19 F C 1.334 177.123 175.800 -0.019 0.000 1.117 19 F CA -0.056 57.994 58.000 0.082 0.000 1.139 19 F CB 1.085 40.125 39.000 0.068 0.000 1.120 19 F HN 0.067 nan 8.300 nan 0.000 0.493 20 c N 4.306 122.573 118.600 -0.555 0.000 2.487 20 c HA 0.390 4.959 4.570 -0.001 0.000 0.311 20 c C 0.507 174.374 174.090 -0.373 0.000 1.367 20 c CA -0.290 55.846 56.329 -0.322 0.000 1.865 20 c CB -0.237 42.123 42.510 -0.250 0.000 2.277 20 c HN 0.824 nan 8.230 nan 0.000 0.521 21 R N -0.597 119.485 120.500 -0.697 0.000 2.664 21 R HA 0.524 4.864 4.340 -0.001 0.000 0.260 21 R C -2.386 173.636 176.300 -0.462 0.000 1.062 21 R CA -0.140 55.726 56.100 -0.390 0.000 0.902 21 R CB 1.630 31.776 30.300 -0.257 0.000 1.258 21 R HN 0.046 nan 8.270 nan 0.000 0.465 22 V N 2.797 122.624 119.914 -0.145 0.000 2.638 22 V HA 0.408 4.527 4.120 -0.001 0.000 0.306 22 V C -1.319 174.746 176.094 -0.048 0.000 1.052 22 V CA -0.667 61.585 62.300 -0.079 0.000 0.885 22 V CB 2.075 33.949 31.823 0.084 0.000 0.999 22 V HN 0.764 nan 8.190 nan 0.000 0.424 23 D N 5.978 126.346 120.400 -0.054 0.000 2.470 23 D HA 0.573 5.212 4.640 -0.001 0.000 0.226 23 D C 0.540 176.835 176.300 -0.010 0.000 1.196 23 D CA 1.307 55.288 54.000 -0.032 0.000 0.979 23 D CB 0.967 41.747 40.800 -0.034 0.000 1.059 23 D HN 1.100 nan 8.370 nan 0.000 0.515 24 G N 1.331 110.128 108.800 -0.006 0.000 2.295 24 G HA2 0.096 4.055 3.960 -0.001 0.000 0.155 24 G HA3 0.096 4.055 3.960 -0.001 0.000 0.155 24 G C -0.633 174.265 174.900 -0.005 0.000 1.307 24 G CA -0.115 44.986 45.100 0.001 0.000 1.140 24 G HN 0.448 nan 8.290 nan 0.000 0.470 25 T N -1.540 113.009 114.554 -0.007 0.000 2.901 25 T HA 0.716 5.065 4.350 -0.001 0.000 0.293 25 T C -0.672 173.991 174.700 -0.062 0.000 1.084 25 T CA -0.815 61.261 62.100 -0.040 0.000 1.008 25 T CB 2.069 70.897 68.868 -0.067 0.000 1.170 25 T HN 0.799 nan 8.240 nan 0.000 0.509 26 I N 2.519 123.013 120.570 -0.126 0.000 2.304 26 I HA 0.464 4.633 4.170 -0.001 0.000 0.291 26 I C -0.525 175.364 176.117 -0.379 0.000 1.018 26 I CA -0.301 60.853 61.300 -0.243 0.000 1.260 26 I CB 0.743 38.590 38.000 -0.255 0.000 1.390 26 I HN 0.705 nan 8.210 nan 0.000 0.475 27 D N 5.060 125.063 120.400 -0.662 0.000 2.374 27 D HA 0.429 5.068 4.640 -0.001 0.000 0.239 27 D C 0.376 175.877 176.300 -1.332 0.000 0.991 27 D CA -0.225 53.286 54.000 -0.815 0.000 0.960 27 D CB 1.620 42.039 40.800 -0.635 0.000 1.284 27 D HN 0.535 nan 8.370 nan 0.000 0.512 28 N N -0.657 117.554 118.700 -0.814 0.000 2.286 28 N HA -0.058 4.681 4.740 -0.001 0.000 0.245 28 N C -0.343 175.171 175.510 0.007 0.000 1.363 28 N CA -0.358 52.314 53.050 -0.629 0.000 0.822 28 N CB -0.364 37.841 38.487 -0.470 0.000 1.345 28 N HN 0.186 nan 8.380 nan 0.000 0.494 29 N N -0.020 118.682 118.700 0.003 0.000 2.314 29 N HA -0.017 4.722 4.740 -0.001 0.000 0.200 29 N C -0.773 174.703 175.510 -0.056 0.000 1.135 29 N CA 0.129 53.161 53.050 -0.029 0.000 0.835 29 N CB -0.277 38.091 38.487 -0.197 0.000 0.989 29 N HN 0.245 nan 8.380 nan 0.000 0.478 30 H N 0.332 119.748 119.070 0.577 0.000 2.667 30 H HA 0.253 4.808 4.556 -0.001 0.000 0.353 30 H C 0.121 175.840 175.328 0.652 0.000 1.072 30 H CA -0.665 55.679 56.048 0.494 0.000 1.214 30 H CB 1.808 31.787 29.762 0.361 0.000 1.600 30 H HN 0.115 nan 8.280 nan 0.000 0.527 31 T N -0.973 113.901 114.554 0.533 0.000 2.802 31 T HA 0.377 4.726 4.350 -0.001 0.000 0.305 31 T C 1.302 176.259 174.700 0.428 0.000 1.053 31 T CA 0.473 62.770 62.100 0.329 0.000 1.058 31 T CB 0.949 69.917 68.868 0.168 0.000 0.988 31 T HN 0.860 nan 8.240 nan 0.000 0.539 32 G N 0.668 109.472 108.800 0.006 0.000 2.201 32 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.212 32 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.212 32 G C -0.028 174.425 174.900 -0.745 0.000 0.994 32 G CA -0.161 44.900 45.100 -0.065 0.000 0.644 32 G HN 1.156 nan 8.290 nan 0.000 0.508 33 F N 2.170 121.789 119.950 -0.552 0.000 2.426 33 F HA 0.745 5.271 4.527 -0.002 0.000 0.309 33 F C 0.708 176.284 175.800 -0.374 0.000 1.246 33 F CA -0.154 57.380 58.000 -0.776 0.000 1.229 33 F CB 0.013 38.876 39.000 -0.228 0.000 1.255 33 F HN 0.329 nan 8.300 nan 0.000 0.558 34 T N -1.951 112.587 114.554 -0.028 0.000 2.924 34 T HA 0.732 5.081 4.350 -0.001 0.000 0.291 34 T C 0.112 174.903 174.700 0.151 0.000 1.045 34 T CA -0.306 61.793 62.100 -0.001 0.000 1.015 34 T CB 0.953 69.780 68.868 -0.069 0.000 1.103 34 T HN 1.988 nan 8.240 nan 0.000 0.496 35 G N 1.432 110.289 108.800 0.095 0.000 2.562 35 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.250 35 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.250 35 G C 0.866 175.853 174.900 0.145 0.000 1.269 35 G CA 0.676 45.824 45.100 0.079 0.000 0.919 35 G HN 2.001 nan 8.290 nan 0.000 0.574 36 S N -0.167 115.548 115.700 0.025 0.000 2.558 36 S HA 0.528 4.997 4.470 -0.001 0.000 0.217 36 S C 1.351 175.806 174.600 -0.242 0.000 0.975 36 S CA 1.214 59.401 58.200 -0.022 0.000 0.912 36 S CB 0.314 63.462 63.200 -0.086 0.000 0.776 36 S HN 2.585 nan 8.310 nan 0.000 0.526 37 G N 0.731 109.291 108.800 -0.399 0.000 2.452 37 G HA2 0.428 4.387 3.960 -0.001 0.000 0.224 37 G HA3 0.428 4.387 3.960 -0.001 0.000 0.224 37 G C -1.610 173.012 174.900 -0.464 0.000 1.208 37 G CA -0.422 44.084 45.100 -0.990 0.000 0.946 37 G HN 0.697 nan 8.290 nan 0.000 0.481 38 F N -1.267 118.493 119.950 -0.316 0.000 2.645 38 F HA 0.889 5.416 4.527 -0.001 0.000 0.310 38 F C -0.050 175.757 175.800 0.012 0.000 1.102 38 F CA -1.299 56.687 58.000 -0.023 0.000 0.952 38 F CB 1.446 40.599 39.000 0.254 0.000 1.326 38 F HN 1.032 nan 8.300 nan 0.000 0.456 39 A N 2.055 125.078 122.820 0.340 0.000 2.320 39 A HA 0.490 4.809 4.320 -0.001 0.000 0.287 39 A C -0.682 177.113 177.584 0.353 0.000 1.181 39 A CA -0.432 51.765 52.037 0.267 0.000 0.831 39 A CB 0.014 19.207 19.000 0.322 0.000 1.102 39 A HN 0.710 nan 8.150 nan 0.000 0.513 40 N N 2.596 121.436 118.700 0.233 0.000 2.621 40 N HA 0.256 4.995 4.740 -0.001 0.000 0.237 40 N C -0.039 175.533 175.510 0.103 0.000 0.997 40 N CA -0.089 53.083 53.050 0.204 0.000 0.918 40 N CB 0.831 39.420 38.487 0.170 0.000 1.122 40 N HN 0.686 nan 8.380 nan 0.000 0.510 41 T N 1.304 115.919 114.554 0.102 0.000 2.926 41 T HA 0.192 4.541 4.350 -0.001 0.000 0.307 41 T C 0.600 175.322 174.700 0.037 0.000 1.059 41 T CA -0.596 61.539 62.100 0.058 0.000 1.122 41 T CB 0.274 69.176 68.868 0.057 0.000 0.972 41 T HN 0.345 nan 8.240 nan 0.000 0.545 42 N N 2.386 121.098 118.700 0.019 0.000 2.237 42 N HA -0.058 4.681 4.740 -0.001 0.000 0.245 42 N C -0.203 175.321 175.510 0.023 0.000 1.239 42 N CA 0.228 53.285 53.050 0.013 0.000 0.842 42 N CB -0.223 38.267 38.487 0.006 0.000 1.089 42 N HN 0.587 nan 8.380 nan 0.000 0.454 43 N N 0.677 119.389 118.700 0.021 0.000 2.968 43 N HA 0.413 5.152 4.740 -0.001 0.000 0.271 43 N C -0.803 174.723 175.510 0.026 0.000 1.174 43 N CA -0.168 52.901 53.050 0.032 0.000 1.096 43 N CB 0.286 38.795 38.487 0.035 0.000 1.403 43 N HN 0.530 nan 8.380 nan 0.000 0.522 44 A N 0.635 123.470 122.820 0.025 0.000 2.589 44 A HA 0.383 4.702 4.320 -0.001 0.000 0.296 44 A C -0.652 176.944 177.584 0.019 0.000 1.062 44 A CA -0.786 51.262 52.037 0.019 0.000 0.686 44 A CB 1.197 20.204 19.000 0.011 0.000 1.282 44 A HN 0.389 nan 8.150 nan 0.000 0.404 45 Q N 0.235 120.044 119.800 0.016 0.000 2.330 45 Q HA 0.392 4.731 4.340 -0.001 0.000 0.279 45 Q C 1.276 177.282 176.000 0.011 0.000 1.024 45 Q CA 1.857 57.669 55.803 0.015 0.000 0.900 45 Q CB 0.394 29.139 28.738 0.012 0.000 1.221 45 Q HN 2.208 nan 8.270 nan 0.000 0.396 46 G N 2.141 110.948 108.800 0.011 0.000 2.268 46 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.240 46 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.240 46 G C 0.182 175.082 174.900 0.001 0.000 1.010 46 G CA -0.017 45.086 45.100 0.006 0.000 0.618 46 G HN 1.046 nan 8.290 nan 0.000 0.516 47 A N 0.449 123.271 122.820 0.004 0.000 2.546 47 A HA 0.700 5.019 4.320 -0.001 0.000 0.243 47 A C 0.780 178.359 177.584 -0.008 0.000 1.063 47 A CA 1.694 53.730 52.037 -0.002 0.000 0.757 47 A CB 0.219 19.224 19.000 0.009 0.000 0.991 47 A HN 2.198 nan 8.150 nan 0.000 0.503 48 A N 2.185 124.983 122.820 -0.037 0.000 2.430 48 A HA 0.754 5.073 4.320 -0.001 0.000 0.300 48 A C -0.692 176.805 177.584 -0.144 0.000 1.124 48 A CA -0.532 51.463 52.037 -0.071 0.000 0.766 48 A CB 1.493 20.444 19.000 -0.081 0.000 1.328 48 A HN 1.213 nan 8.150 nan 0.000 0.424 49 V N 0.592 120.361 119.914 -0.241 0.000 2.604 49 V HA 0.628 4.748 4.120 -0.001 0.000 0.305 49 V C -0.667 174.946 176.094 -0.801 0.000 1.043 49 V CA -0.486 61.487 62.300 -0.546 0.000 0.888 49 V CB 1.600 33.094 31.823 -0.548 0.000 0.995 49 V HN 0.704 nan 8.190 nan 0.000 0.429 50 V N 3.038 122.349 119.914 -1.005 0.000 2.709 50 V HA 0.607 4.726 4.120 -0.001 0.000 0.308 50 V C -0.974 174.604 176.094 -0.861 0.000 1.062 50 V CA -0.581 61.301 62.300 -0.696 0.000 0.901 50 V CB 2.248 33.845 31.823 -0.377 0.000 1.003 50 V HN 0.846 nan 8.190 nan 0.000 0.425 51 W N 1.461 122.651 121.300 -0.184 0.000 2.902 51 W HA 0.851 5.510 4.660 -0.001 0.000 0.346 51 W C -0.374 176.106 176.519 -0.066 0.000 1.139 51 W CA -0.989 56.281 57.345 -0.125 0.000 1.139 51 W CB 2.528 31.965 29.460 -0.039 0.000 1.439 51 W HN 0.639 nan 8.180 nan 0.000 0.558 52 A N 1.994 124.943 122.820 0.216 0.000 2.374 52 A HA 0.859 5.178 4.320 -0.001 0.000 0.305 52 A C -1.353 176.296 177.584 0.108 0.000 1.053 52 A CA -0.623 51.487 52.037 0.123 0.000 0.726 52 A CB 1.192 20.235 19.000 0.072 0.000 1.229 52 A HN 0.524 nan 8.150 nan 0.000 0.431 53 I N 1.565 122.178 120.570 0.072 0.000 2.499 53 I HA 0.265 4.434 4.170 -0.001 0.000 0.288 53 I C -1.085 175.051 176.117 0.032 0.000 1.048 53 I CA -0.444 60.882 61.300 0.044 0.000 1.062 53 I CB 2.327 40.338 38.000 0.018 0.000 1.238 53 I HN 0.753 nan 8.210 nan 0.000 0.426 54 D N 5.264 125.680 120.400 0.027 0.000 2.274 54 D HA 0.597 5.236 4.640 -0.001 0.000 0.239 54 D C -0.531 175.777 176.300 0.013 0.000 1.104 54 D CA -0.098 53.914 54.000 0.021 0.000 0.840 54 D CB 1.325 42.137 40.800 0.021 0.000 1.100 54 D HN 0.618 nan 8.370 nan 0.000 0.477 55 A N 2.744 125.571 122.820 0.011 0.000 2.288 55 A HA 0.407 4.726 4.320 -0.001 0.000 0.320 55 A C 1.283 178.872 177.584 0.008 0.000 1.217 55 A CA -0.338 51.703 52.037 0.006 0.000 0.840 55 A CB 0.955 19.958 19.000 0.005 0.000 1.179 55 A HN 0.720 nan 8.150 nan 0.000 0.504 56 T N -0.179 114.378 114.554 0.006 0.000 2.821 56 T HA 0.058 4.407 4.350 -0.001 0.000 0.267 56 T C 0.858 175.562 174.700 0.006 0.000 1.046 56 T CA 1.661 63.764 62.100 0.006 0.000 1.139 56 T CB -0.185 68.686 68.868 0.005 0.000 0.871 56 T HN 0.504 nan 8.240 nan 0.000 0.454 57 S N -0.016 115.688 115.700 0.006 0.000 2.661 57 S HA 0.624 5.093 4.470 -0.001 0.000 0.285 57 S C -0.562 174.042 174.600 0.008 0.000 1.138 57 S CA -0.874 57.330 58.200 0.007 0.000 0.855 57 S CB 2.167 65.370 63.200 0.006 0.000 1.136 57 S HN 0.399 nan 8.310 nan 0.000 0.484 58 S N 0.565 116.271 115.700 0.010 0.000 2.579 58 S HA 0.668 5.137 4.470 -0.001 0.000 0.275 58 S C 0.448 175.055 174.600 0.011 0.000 1.345 58 S CA 0.041 58.249 58.200 0.013 0.000 1.031 58 S CB 0.609 63.819 63.200 0.016 0.000 0.892 58 S HN 1.139 nan 8.310 nan 0.000 0.529 59 G N 0.742 109.549 108.800 0.012 0.000 2.358 59 G HA2 0.319 4.278 3.960 -0.001 0.000 0.301 59 G HA3 0.319 4.278 3.960 -0.001 0.000 0.301 59 G C -1.239 173.664 174.900 0.005 0.000 1.539 59 G CA -1.203 43.902 45.100 0.009 0.000 0.893 59 G HN 0.674 nan 8.290 nan 0.000 0.636 60 R N 0.222 120.725 120.500 0.005 0.000 2.484 60 R HA 0.521 4.860 4.340 -0.001 0.000 0.293 60 R C 0.006 176.292 176.300 -0.023 0.000 1.023 60 R CA 0.196 56.294 56.100 -0.004 0.000 1.037 60 R CB 0.310 30.612 30.300 0.004 0.000 0.951 60 R HN 0.424 nan 8.270 nan 0.000 0.418 61 R N 1.703 122.175 120.500 -0.047 0.000 2.803 61 R HA 0.367 4.706 4.340 -0.001 0.000 0.276 61 R C -0.969 175.285 176.300 -0.078 0.000 0.978 61 R CA -0.524 55.541 56.100 -0.059 0.000 0.939 61 R CB 2.266 32.525 30.300 -0.069 0.000 1.179 61 R HN 0.573 nan 8.270 nan 0.000 0.472 62 T N 3.295 117.809 114.554 -0.067 0.000 2.744 62 T HA 0.431 4.780 4.350 -0.001 0.000 0.291 62 T C -0.241 174.404 174.700 -0.091 0.000 0.957 62 T CA -0.469 61.587 62.100 -0.072 0.000 1.002 62 T CB 0.230 69.070 68.868 -0.046 0.000 0.919 62 T HN 0.133 nan 8.240 nan 0.000 0.468 63 L N 3.540 124.693 121.223 -0.117 0.000 2.295 63 L HA 0.502 4.841 4.340 -0.001 0.000 0.285 63 L C 0.306 177.115 176.870 -0.102 0.000 1.035 63 L CA -0.668 54.087 54.840 -0.142 0.000 0.806 63 L CB 1.383 43.327 42.059 -0.191 0.000 1.214 63 L HN 0.558 nan 8.230 nan 0.000 0.426 64 T N 4.281 118.778 114.554 -0.095 0.000 2.815 64 T HA 0.550 4.899 4.350 -0.001 0.000 0.289 64 T C -0.207 174.475 174.700 -0.030 0.000 1.000 64 T CA -0.264 61.813 62.100 -0.037 0.000 0.958 64 T CB 1.168 70.026 68.868 -0.017 0.000 0.944 64 T HN 0.264 nan 8.240 nan 0.000 0.442 65 I N 3.099 123.690 120.570 0.035 0.000 2.330 65 I HA 0.432 4.601 4.170 -0.001 0.000 0.289 65 I C 0.471 176.757 176.117 0.281 0.000 1.001 65 I CA -0.691 60.675 61.300 0.111 0.000 1.193 65 I CB 1.198 39.262 38.000 0.107 0.000 1.345 65 I HN 0.279 nan 8.210 nan 0.000 0.461 66 R N 7.073 127.743 120.500 0.283 0.000 2.265 66 R HA 0.518 4.857 4.340 -0.001 0.000 0.319 66 R C -1.535 175.088 176.300 0.539 0.000 1.006 66 R CA -0.347 55.953 56.100 0.333 0.000 0.880 66 R CB 0.839 31.253 30.300 0.190 0.000 1.077 66 R HN 0.634 nan 8.270 nan 0.000 0.454 67 Y N 0.457 121.005 120.300 0.413 0.000 2.625 67 Y HA 0.765 5.314 4.550 -0.002 0.000 0.338 67 Y C -1.843 174.140 175.900 0.138 0.000 1.123 67 Y CA -1.313 57.021 58.100 0.390 0.000 1.046 67 Y CB 1.314 39.903 38.460 0.216 0.000 1.299 67 Y HN 0.573 nan 8.280 nan 0.000 0.464 68 A N 2.428 125.089 122.820 -0.265 0.000 2.371 68 A HA 0.635 4.954 4.320 -0.001 0.000 0.311 68 A C -1.598 175.828 177.584 -0.264 0.000 1.068 68 A CA -0.758 50.841 52.037 -0.730 0.000 0.744 68 A CB 1.225 19.257 19.000 -1.613 0.000 1.239 68 A HN 0.734 nan 8.150 nan 0.000 0.435 69 N N 1.853 120.301 118.700 -0.419 0.000 2.664 69 N HA 0.314 5.053 4.740 -0.001 0.000 0.257 69 N C 0.493 175.418 175.510 -0.975 0.000 1.108 69 N CA 0.237 52.989 53.050 -0.498 0.000 0.822 69 N CB 1.261 39.708 38.487 -0.066 0.000 1.199 69 N HN 0.671 nan 8.380 nan 0.000 0.529 70 G N 0.580 108.090 108.800 -2.151 0.000 3.181 70 G HA2 0.196 4.155 3.960 -0.001 0.000 0.219 70 G HA3 0.196 4.155 3.960 -0.001 0.000 0.219 70 G C 0.700 174.942 174.900 -1.097 0.000 1.182 70 G CA 0.084 44.025 45.100 -1.933 0.000 0.791 70 G HN 0.527 nan 8.290 nan 0.000 0.537 71 G N -0.334 108.035 108.800 -0.718 0.000 2.508 71 G HA2 0.363 4.322 3.960 -0.001 0.000 0.278 71 G HA3 0.363 4.322 3.960 -0.001 0.000 0.278 71 G C 1.076 175.872 174.900 -0.173 0.000 1.389 71 G CA 0.638 45.614 45.100 -0.207 0.000 1.050 71 G HN 0.296 nan 8.290 nan 0.000 0.522 72 T N -3.775 110.735 114.554 -0.074 0.000 3.054 72 T HA 0.605 4.954 4.350 -0.001 0.000 0.255 72 T C 0.401 175.073 174.700 -0.045 0.000 1.035 72 T CA 0.691 62.755 62.100 -0.061 0.000 0.941 72 T CB 0.106 68.957 68.868 -0.028 0.000 1.026 72 T HN 1.207 nan 8.240 nan 0.000 0.533 73 A N 0.887 123.682 122.820 -0.040 0.000 2.606 73 A HA 0.690 5.009 4.320 -0.001 0.000 0.293 73 A C -0.975 176.596 177.584 -0.021 0.000 1.082 73 A CA -1.092 50.931 52.037 -0.023 0.000 0.685 73 A CB 0.719 19.716 19.000 -0.006 0.000 1.284 73 A HN 0.205 nan 8.150 nan 0.000 0.408 74 N N 0.456 119.147 118.700 -0.015 0.000 2.294 74 N HA 0.180 4.919 4.740 -0.001 0.000 0.248 74 N C -0.085 175.422 175.510 -0.006 0.000 1.242 74 N CA 0.740 53.782 53.050 -0.012 0.000 0.848 74 N CB 0.151 38.631 38.487 -0.012 0.000 1.084 74 N HN 0.506 nan 8.380 nan 0.000 0.457 75 R N 1.603 122.096 120.500 -0.012 0.000 2.835 75 R HA 0.247 4.586 4.340 -0.001 0.000 0.290 75 R C -0.714 175.572 176.300 -0.022 0.000 1.410 75 R CA -0.772 55.330 56.100 0.003 0.000 1.590 75 R CB 0.034 30.357 30.300 0.037 0.000 1.288 75 R HN 0.499 nan 8.270 nan 0.000 0.637 76 N N 0.717 119.403 118.700 -0.023 0.000 2.344 76 N HA 0.101 4.840 4.740 -0.001 0.000 0.236 76 N C 0.387 175.891 175.510 -0.010 0.000 1.279 76 N CA 0.612 53.644 53.050 -0.030 0.000 0.882 76 N CB 0.794 39.273 38.487 -0.015 0.000 1.110 76 N HN 0.451 nan 8.380 nan 0.000 0.436 77 G N -1.379 107.417 108.800 -0.006 0.000 2.481 77 G HA2 0.500 4.460 3.960 -0.001 0.000 0.315 77 G HA3 0.500 4.460 3.960 -0.001 0.000 0.315 77 G C -0.918 174.007 174.900 0.041 0.000 1.231 77 G CA -0.624 44.490 45.100 0.024 0.000 0.968 77 G HN 0.525 nan 8.290 nan 0.000 0.482 78 S N -0.044 115.687 115.700 0.052 0.000 2.480 78 S HA 0.640 5.109 4.470 -0.001 0.000 0.286 78 S C -0.566 174.091 174.600 0.096 0.000 1.180 78 S CA -0.688 57.551 58.200 0.066 0.000 1.075 78 S CB 1.571 64.799 63.200 0.048 0.000 0.996 78 S HN 0.713 nan 8.310 nan 0.000 0.487 79 L N 4.506 125.812 121.223 0.137 0.000 2.319 79 L HA 0.748 5.088 4.340 -0.001 0.000 0.281 79 L C -0.802 176.195 176.870 0.212 0.000 1.005 79 L CA -0.715 54.224 54.840 0.164 0.000 0.828 79 L CB 1.523 43.666 42.059 0.141 0.000 1.227 79 L HN 0.790 nan 8.230 nan 0.000 0.415 80 V N 3.322 123.334 119.914 0.163 0.000 2.680 80 V HA 0.641 4.760 4.120 -0.001 0.000 0.309 80 V C -0.541 175.639 176.094 0.143 0.000 1.052 80 V CA -0.672 61.720 62.300 0.153 0.000 0.908 80 V CB 1.971 33.846 31.823 0.087 0.000 1.001 80 V HN 0.528 nan 8.190 nan 0.000 0.431 81 I N 4.199 124.860 120.570 0.152 0.000 2.339 81 I HA 0.514 4.683 4.170 -0.001 0.000 0.290 81 I C 0.294 176.459 176.117 0.080 0.000 0.994 81 I CA -0.317 61.054 61.300 0.117 0.000 1.191 81 I CB 0.704 38.788 38.000 0.140 0.000 1.343 81 I HN 0.911 nan 8.210 nan 0.000 0.458 82 N N 5.082 123.819 118.700 0.061 0.000 2.714 82 N HA -0.190 4.549 4.740 -0.001 0.000 0.253 82 N C 1.076 176.606 175.510 0.034 0.000 1.024 82 N CA 1.174 54.249 53.050 0.042 0.000 0.726 82 N CB -1.041 37.469 38.487 0.038 0.000 0.908 82 N HN 1.122 nan 8.380 nan 0.000 0.542 83 G N -1.538 107.282 108.800 0.033 0.000 2.203 83 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.263 83 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.263 83 G C 1.182 176.096 174.900 0.022 0.000 1.012 83 G CA 1.250 46.363 45.100 0.022 0.000 0.749 83 G HN 1.741 nan 8.290 nan 0.000 0.512 84 G N -1.574 107.246 108.800 0.033 0.000 2.175 84 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.244 84 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.244 84 G C 1.432 176.341 174.900 0.014 0.000 0.982 84 G CA 1.647 46.761 45.100 0.023 0.000 0.641 84 G HN 1.952 nan 8.290 nan 0.000 0.527 85 S N -0.118 115.593 115.700 0.018 0.000 2.406 85 S HA 0.005 4.474 4.470 -0.001 0.000 0.228 85 S C 1.678 176.289 174.600 0.019 0.000 1.020 85 S CA 1.871 60.079 58.200 0.014 0.000 0.965 85 S CB -0.249 62.960 63.200 0.015 0.000 0.798 85 S HN 0.659 nan 8.310 nan 0.000 0.488 86 N N 0.149 118.870 118.700 0.035 0.000 2.214 86 N HA 0.443 5.182 4.740 -0.001 0.000 0.214 86 N C -0.074 175.483 175.510 0.078 0.000 1.132 86 N CA 0.218 53.298 53.050 0.050 0.000 0.856 86 N CB 1.385 39.907 38.487 0.058 0.000 1.020 86 N HN 0.415 nan 8.380 nan 0.000 0.509 87 G N 0.453 109.285 108.800 0.054 0.000 2.301 87 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.290 87 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.290 87 G C -2.131 172.757 174.900 -0.019 0.000 1.669 87 G CA -0.947 44.155 45.100 0.003 0.000 0.945 87 G HN 0.056 nan 8.290 nan 0.000 0.710 88 N N 0.644 119.181 118.700 -0.272 0.000 2.461 88 N HA 0.567 5.306 4.740 -0.001 0.000 0.284 88 N C -1.438 173.866 175.510 -0.343 0.000 1.049 88 N CA -0.338 52.617 53.050 -0.159 0.000 0.889 88 N CB 2.155 40.581 38.487 -0.102 0.000 1.365 88 N HN 0.452 nan 8.380 nan 0.000 0.499 89 Y N -0.164 120.144 120.300 0.014 0.000 2.602 89 Y HA 0.422 4.971 4.550 -0.001 0.000 0.342 89 Y C 0.640 176.547 175.900 0.010 0.000 1.029 89 Y CA -0.843 57.264 58.100 0.011 0.000 1.080 89 Y CB 1.921 40.388 38.460 0.012 0.000 1.284 89 Y HN 0.305 nan 8.280 nan 0.000 0.485 90 T N -0.868 113.788 114.554 0.170 0.000 2.807 90 T HA 0.733 5.083 4.350 -0.001 0.000 0.279 90 T C -1.219 173.528 174.700 0.078 0.000 0.993 90 T CA -0.749 61.406 62.100 0.091 0.000 0.970 90 T CB 1.014 69.912 68.868 0.051 0.000 0.950 90 T HN 0.349 nan 8.240 nan 0.000 0.441 91 V N 3.087 123.027 119.914 0.044 0.000 2.409 91 V HA 0.445 4.564 4.120 -0.001 0.000 0.291 91 V C 0.231 176.307 176.094 -0.030 0.000 1.020 91 V CA -0.815 61.489 62.300 0.007 0.000 0.848 91 V CB 1.713 33.535 31.823 -0.001 0.000 0.990 91 V HN 1.083 nan 8.190 nan 0.000 0.430 92 S N 6.145 121.824 115.700 -0.035 0.000 2.499 92 S HA 0.575 5.044 4.470 -0.001 0.000 0.275 92 S C -0.103 174.424 174.600 -0.121 0.000 1.257 92 S CA -0.309 57.862 58.200 -0.049 0.000 1.050 92 S CB 0.307 63.500 63.200 -0.013 0.000 0.937 92 S HN 0.563 nan 8.310 nan 0.000 0.490 93 L N 5.489 126.617 121.223 -0.157 0.000 2.529 93 L HA 0.326 4.665 4.340 -0.001 0.000 0.246 93 L C -2.302 174.513 176.870 -0.092 0.000 1.394 93 L CA -1.777 52.864 54.840 -0.331 0.000 0.906 93 L CB 1.078 42.865 42.059 -0.453 0.000 1.170 93 L HN 0.380 nan 8.230 nan 0.000 0.501 94 P HA 0.077 nan 4.420 nan 0.000 0.273 94 P C 0.078 177.432 177.300 0.091 0.000 1.250 94 P CA -0.137 62.997 63.100 0.056 0.000 0.793 94 P CB 0.337 32.069 31.700 0.052 0.000 1.011 95 T N -2.902 111.648 114.554 -0.006 0.000 2.932 95 T HA 0.121 4.470 4.350 -0.001 0.000 0.312 95 T C 1.214 175.852 174.700 -0.103 0.000 1.071 95 T CA 0.315 62.362 62.100 -0.089 0.000 1.128 95 T CB -0.596 68.193 68.868 -0.133 0.000 0.984 95 T HN 0.588 nan 8.240 nan 0.000 0.549 96 T N -2.008 112.416 114.554 -0.216 0.000 3.022 96 T HA 0.479 4.828 4.350 -0.001 0.000 0.250 96 T C 1.716 176.256 174.700 -0.267 0.000 1.060 96 T CA 0.382 62.325 62.100 -0.262 0.000 1.013 96 T CB -0.146 68.481 68.868 -0.403 0.000 0.982 96 T HN 1.614 nan 8.240 nan 0.000 0.508 97 G N 0.847 109.469 108.800 -0.297 0.000 2.238 97 G HA2 0.252 4.211 3.960 -0.001 0.000 0.217 97 G HA3 0.252 4.211 3.960 -0.001 0.000 0.217 97 G C 0.220 174.929 174.900 -0.318 0.000 0.996 97 G CA -0.301 44.644 45.100 -0.258 0.000 0.632 97 G HN 1.583 nan 8.290 nan 0.000 0.503 98 A N -1.903 120.649 122.820 -0.447 0.000 2.583 98 A HA 0.554 4.873 4.320 -0.001 0.000 0.292 98 A C -0.101 177.103 177.584 -0.635 0.000 1.045 98 A CA 0.280 52.033 52.037 -0.473 0.000 0.672 98 A CB -0.428 18.417 19.000 -0.258 0.000 1.283 98 A HN 0.725 nan 8.150 nan 0.000 0.419 99 W N 0.684 121.715 121.300 -0.448 0.000 2.699 99 W HA -0.011 4.649 4.660 -0.001 0.000 0.249 99 W C 2.007 178.102 176.519 -0.707 0.000 1.280 99 W CA 1.487 58.404 57.345 -0.713 0.000 1.345 99 W CB 0.321 29.110 29.460 -1.118 0.000 1.128 99 W HN 0.856 nan 8.180 nan 0.000 0.642 100 T N -4.718 109.676 114.554 -0.266 0.000 3.069 100 T HA 0.077 4.426 4.350 -0.001 0.000 0.252 100 T C 0.644 175.235 174.700 -0.181 0.000 1.053 100 T CA 0.204 62.254 62.100 -0.084 0.000 0.964 100 T CB 0.089 68.999 68.868 0.069 0.000 1.005 100 T HN -0.117 nan 8.240 nan 0.000 0.532 101 T N 1.162 115.468 114.554 -0.413 0.000 2.771 101 T HA 0.542 4.891 4.350 -0.001 0.000 0.281 101 T C -1.637 172.734 174.700 -0.549 0.000 0.982 101 T CA -0.838 61.077 62.100 -0.308 0.000 0.978 101 T CB 0.395 69.124 68.868 -0.231 0.000 0.930 101 T HN 0.415 nan 8.240 nan 0.000 0.447 102 W N 3.881 125.084 121.300 -0.162 0.000 2.573 102 W HA 0.626 5.285 4.660 -0.001 0.000 0.326 102 W C 0.252 176.610 176.519 -0.270 0.000 1.049 102 W CA -0.709 56.507 57.345 -0.215 0.000 1.220 102 W CB 1.395 30.790 29.460 -0.108 0.000 1.373 102 W HN 0.476 nan 8.180 nan 0.000 0.507 103 Q N 0.778 120.405 119.800 -0.289 0.000 2.892 103 Q HA 0.614 4.953 4.340 -0.001 0.000 0.307 103 Q C -0.418 175.481 176.000 -0.168 0.000 1.039 103 Q CA -0.855 54.797 55.803 -0.252 0.000 0.792 103 Q CB 1.666 30.216 28.738 -0.313 0.000 1.504 103 Q HN 0.505 nan 8.270 nan 0.000 0.487 104 T N -2.656 111.926 114.554 0.047 0.000 2.908 104 T HA 0.902 5.251 4.350 -0.001 0.000 0.290 104 T C -0.839 174.050 174.700 0.316 0.000 1.034 104 T CA -0.795 61.434 62.100 0.216 0.000 1.010 104 T CB 1.838 70.778 68.868 0.121 0.000 1.068 104 T HN 0.630 nan 8.240 nan 0.000 0.481 105 A N 1.253 124.259 122.820 0.311 0.000 2.374 105 A HA 0.852 5.171 4.320 -0.001 0.000 0.317 105 A C -0.104 177.525 177.584 0.075 0.000 1.094 105 A CA -0.889 51.245 52.037 0.163 0.000 0.765 105 A CB 1.883 20.914 19.000 0.053 0.000 1.268 105 A HN 1.041 nan 8.150 nan 0.000 0.438 106 T N 1.122 115.699 114.554 0.038 0.000 2.921 106 T HA 0.593 4.942 4.350 -0.001 0.000 0.297 106 T C -1.530 173.163 174.700 -0.012 0.000 1.013 106 T CA -0.208 61.895 62.100 0.005 0.000 0.990 106 T CB 0.543 69.416 68.868 0.008 0.000 1.023 106 T HN 0.959 nan 8.240 nan 0.000 0.447 107 I N 3.613 124.156 120.570 -0.046 0.000 2.619 107 I HA 0.535 4.704 4.170 -0.001 0.000 0.292 107 I C -1.386 174.663 176.117 -0.113 0.000 1.100 107 I CA -0.533 60.728 61.300 -0.064 0.000 1.043 107 I CB 2.137 40.088 38.000 -0.082 0.000 1.239 107 I HN 0.513 nan 8.210 nan 0.000 0.420 108 D N 6.606 126.953 120.400 -0.087 0.000 2.225 108 D HA 0.544 5.183 4.640 -0.001 0.000 0.248 108 D C -0.597 175.577 176.300 -0.210 0.000 1.096 108 D CA 0.254 54.193 54.000 -0.103 0.000 0.863 108 D CB 1.679 42.462 40.800 -0.029 0.000 1.156 108 D HN 0.387 nan 8.370 nan 0.000 0.450 109 V N -0.751 118.996 119.914 -0.278 0.000 2.962 109 V HA 0.578 4.697 4.120 -0.001 0.000 0.313 109 V C -0.891 175.136 176.094 -0.110 0.000 1.099 109 V CA -0.997 61.033 62.300 -0.451 0.000 0.971 109 V CB 2.570 33.970 31.823 -0.704 0.000 1.028 109 V HN 0.173 nan 8.190 nan 0.000 0.430 110 D N 3.563 123.997 120.400 0.057 0.000 2.359 110 D HA 0.527 5.166 4.640 -0.001 0.000 0.230 110 D C -0.110 176.224 176.300 0.057 0.000 1.118 110 D CA 0.173 54.217 54.000 0.074 0.000 0.844 110 D CB 1.477 42.351 40.800 0.124 0.000 1.059 110 D HN 0.578 nan 8.370 nan 0.000 0.493 111 L N 1.498 122.732 121.223 0.017 0.000 2.399 111 L HA 0.406 4.745 4.340 -0.001 0.000 0.266 111 L C 0.637 177.523 176.870 0.027 0.000 1.114 111 L CA -1.049 53.802 54.840 0.019 0.000 0.804 111 L CB 1.229 43.287 42.059 -0.002 0.000 1.146 111 L HN 0.129 nan 8.230 nan 0.000 0.451 112 V N -0.236 119.695 119.914 0.029 0.000 2.612 112 V HA 0.316 4.435 4.120 -0.001 0.000 0.301 112 V C 0.005 176.110 176.094 0.019 0.000 1.046 112 V CA -0.938 61.377 62.300 0.026 0.000 0.946 112 V CB 1.447 33.287 31.823 0.029 0.000 1.003 112 V HN 0.892 nan 8.190 nan 0.000 0.459 113 Q N 2.065 121.875 119.800 0.016 0.000 2.304 113 Q HA 0.379 4.718 4.340 -0.001 0.000 0.315 113 Q C 0.775 176.784 176.000 0.015 0.000 1.075 113 Q CA 1.552 57.363 55.803 0.013 0.000 0.988 113 Q CB -0.155 28.590 28.738 0.012 0.000 1.146 113 Q HN 1.843 nan 8.270 nan 0.000 0.383 114 G N 3.695 112.503 108.800 0.014 0.000 2.503 114 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.235 114 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.235 114 G C -0.644 174.267 174.900 0.018 0.000 1.179 114 G CA -0.075 45.034 45.100 0.015 0.000 0.944 114 G HN 0.790 nan 8.290 nan 0.000 0.580 115 N N 1.686 120.398 118.700 0.020 0.000 2.479 115 N HA 0.513 5.252 4.740 -0.001 0.000 0.285 115 N C -0.713 174.814 175.510 0.028 0.000 1.075 115 N CA -0.314 52.750 53.050 0.024 0.000 0.967 115 N CB 0.474 38.974 38.487 0.023 0.000 1.137 115 N HN 0.554 nan 8.380 nan 0.000 0.472 116 N N 3.757 122.477 118.700 0.034 0.000 2.504 116 N HA 0.262 5.001 4.740 -0.001 0.000 0.280 116 N C -1.081 174.461 175.510 0.054 0.000 1.052 116 N CA -0.489 52.585 53.050 0.041 0.000 0.887 116 N CB 1.335 39.843 38.487 0.035 0.000 1.323 116 N HN 0.396 nan 8.380 nan 0.000 0.509 117 I N 2.760 123.362 120.570 0.052 0.000 2.337 117 I HA 0.193 4.362 4.170 -0.001 0.000 0.291 117 I C 0.301 176.468 176.117 0.083 0.000 1.046 117 I CA -0.491 60.844 61.300 0.059 0.000 1.324 117 I CB 0.856 38.875 38.000 0.031 0.000 1.409 117 I HN 0.110 nan 8.210 nan 0.000 0.494 118 V N 7.411 127.406 119.914 0.135 0.000 2.347 118 V HA 0.315 4.434 4.120 -0.001 0.000 0.280 118 V C 0.154 176.384 176.094 0.228 0.000 1.021 118 V CA -0.658 61.755 62.300 0.188 0.000 0.847 118 V CB 1.409 33.361 31.823 0.216 0.000 0.990 118 V HN 0.730 nan 8.190 nan 0.000 0.444 119 Q N 4.266 124.156 119.800 0.150 0.000 2.341 119 Q HA 0.598 4.937 4.340 -0.001 0.000 0.268 119 Q C -1.399 174.677 176.000 0.127 0.000 1.013 119 Q CA -0.746 55.105 55.803 0.081 0.000 0.798 119 Q CB 1.816 30.567 28.738 0.023 0.000 1.253 119 Q HN 0.699 nan 8.270 nan 0.000 0.457 120 L N 4.103 125.410 121.223 0.140 0.000 2.262 120 L HA 0.551 4.890 4.340 -0.001 0.000 0.288 120 L C -1.119 175.790 176.870 0.064 0.000 1.035 120 L CA 0.126 55.063 54.840 0.163 0.000 0.820 120 L CB 1.415 43.666 42.059 0.321 0.000 1.204 120 L HN 0.700 nan 8.230 nan 0.000 0.424 121 S N 3.909 119.642 115.700 0.055 0.000 2.536 121 S HA 0.909 5.378 4.470 -0.001 0.000 0.298 121 S C -0.136 174.484 174.600 0.033 0.000 1.083 121 S CA -0.519 57.698 58.200 0.029 0.000 0.995 121 S CB 1.612 64.823 63.200 0.018 0.000 1.058 121 S HN 0.983 nan 8.310 nan 0.000 0.488 122 A N 1.828 124.664 122.820 0.028 0.000 2.488 122 A HA 0.465 4.784 4.320 -0.001 0.000 0.249 122 A C 1.400 178.998 177.584 0.023 0.000 1.083 122 A CA 0.096 52.151 52.037 0.029 0.000 0.768 122 A CB -0.337 18.683 19.000 0.032 0.000 1.017 122 A HN 1.287 nan 8.150 nan 0.000 0.496 123 T N -0.551 114.016 114.554 0.021 0.000 3.067 123 T HA 0.150 4.499 4.350 -0.001 0.000 0.257 123 T C 0.861 175.571 174.700 0.016 0.000 1.105 123 T CA 0.997 63.107 62.100 0.017 0.000 1.104 123 T CB -0.520 68.356 68.868 0.014 0.000 0.925 123 T HN 1.058 nan 8.240 nan 0.000 0.498 124 T N -1.933 112.633 114.554 0.020 0.000 2.940 124 T HA 0.764 5.113 4.350 -0.001 0.000 0.288 124 T C 1.389 176.104 174.700 0.025 0.000 1.045 124 T CA -0.351 61.761 62.100 0.021 0.000 1.018 124 T CB 1.572 70.453 68.868 0.022 0.000 1.151 124 T HN 0.060 nan 8.240 nan 0.000 0.529 125 A N -0.116 122.718 122.820 0.024 0.000 2.172 125 A HA 0.074 4.394 4.320 -0.001 0.000 0.216 125 A C 1.868 179.472 177.584 0.034 0.000 1.154 125 A CA 0.823 52.875 52.037 0.025 0.000 0.701 125 A CB -0.854 18.159 19.000 0.021 0.000 0.789 125 A HN 0.927 nan 8.150 nan 0.000 0.465 126 E N -0.633 119.593 120.200 0.044 0.000 2.482 126 E HA 0.274 4.624 4.350 -0.001 0.000 0.196 126 E C 1.221 177.863 176.600 0.071 0.000 1.047 126 E CA 0.158 56.596 56.400 0.063 0.000 0.869 126 E CB -0.173 29.573 29.700 0.077 0.000 0.836 126 E HN 0.689 nan 8.360 nan 0.000 0.520 127 G N 1.139 109.972 108.800 0.056 0.000 2.642 127 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.231 127 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.231 127 G C -0.257 174.688 174.900 0.075 0.000 1.338 127 G CA -0.560 44.576 45.100 0.059 0.000 0.883 127 G HN 0.122 nan 8.290 nan 0.000 0.570 128 L N 1.694 122.970 121.223 0.087 0.000 2.454 128 L HA 0.462 4.801 4.340 -0.001 0.000 0.256 128 L C -1.436 175.533 176.870 0.165 0.000 1.136 128 L CA -1.811 53.092 54.840 0.104 0.000 0.804 128 L CB 1.008 43.132 42.059 0.109 0.000 1.181 128 L HN 0.455 nan 8.230 nan 0.000 0.469 129 P HA 0.053 nan 4.420 nan 0.000 0.275 129 P C -1.232 176.263 177.300 0.324 0.000 1.270 129 P CA -0.484 62.795 63.100 0.298 0.000 0.791 129 P CB 0.299 32.179 31.700 0.299 0.000 1.089 130 N N 0.510 119.429 118.700 0.365 0.000 2.497 130 N HA 0.152 4.891 4.740 -0.001 0.000 0.271 130 N C -0.485 175.299 175.510 0.456 0.000 1.142 130 N CA 0.197 53.436 53.050 0.316 0.000 0.965 130 N CB -0.116 38.390 38.487 0.032 0.000 1.077 130 N HN 0.215 nan 8.380 nan 0.000 0.462 131 I N 1.979 122.866 120.570 0.529 0.000 2.354 131 I HA 0.075 4.244 4.170 -0.001 0.000 0.286 131 I C 1.283 177.758 176.117 0.596 0.000 1.007 131 I CA -0.444 61.197 61.300 0.569 0.000 1.167 131 I CB 1.318 39.625 38.000 0.512 0.000 1.320 131 I HN 0.449 nan 8.210 nan 0.000 0.458 132 D N 4.544 125.287 120.400 0.572 0.000 2.120 132 D HA -0.054 4.585 4.640 -0.001 0.000 0.202 132 D C 0.502 176.965 176.300 0.271 0.000 0.972 132 D CA 1.199 55.388 54.000 0.315 0.000 0.837 132 D CB 0.709 41.495 40.800 -0.022 0.000 0.989 132 D HN 0.604 nan 8.370 nan 0.000 0.469 133 S N -1.494 114.385 115.700 0.297 0.000 2.595 133 S HA 0.477 4.946 4.470 -0.001 0.000 0.270 133 S C -1.655 173.024 174.600 0.133 0.000 1.145 133 S CA -1.117 57.223 58.200 0.233 0.000 0.825 133 S CB 1.321 64.585 63.200 0.108 0.000 1.107 133 S HN 0.134 nan 8.310 nan 0.000 0.461 134 L N 1.617 122.802 121.223 -0.063 0.000 2.356 134 L HA 0.828 5.168 4.340 -0.001 0.000 0.277 134 L C -0.401 176.328 176.870 -0.235 0.000 0.996 134 L CA 0.036 54.657 54.840 -0.365 0.000 0.822 134 L CB 1.907 43.291 42.059 -1.124 0.000 1.256 134 L HN 0.948 nan 8.230 nan 0.000 0.413 135 S N 4.009 119.609 115.700 -0.168 0.000 2.475 135 S HA 0.864 5.333 4.470 -0.001 0.000 0.298 135 S C -1.116 173.406 174.600 -0.129 0.000 1.119 135 S CA -0.487 57.647 58.200 -0.110 0.000 1.085 135 S CB 1.178 64.342 63.200 -0.060 0.000 1.028 135 S HN 0.474 nan 8.310 nan 0.000 0.489 136 V N 5.363 125.215 119.914 -0.104 0.000 2.525 136 V HA 0.626 4.745 4.120 -0.001 0.000 0.299 136 V C -0.368 175.688 176.094 -0.063 0.000 1.034 136 V CA -0.740 61.501 62.300 -0.099 0.000 0.863 136 V CB 1.349 33.112 31.823 -0.101 0.000 0.999 136 V HN 0.845 nan 8.190 nan 0.000 0.423 137 V N 1.274 121.154 119.914 -0.057 0.000 2.656 137 V HA 1.124 5.243 4.120 -0.001 0.000 0.307 137 V C -0.070 176.002 176.094 -0.036 0.000 1.051 137 V CA -0.091 62.186 62.300 -0.039 0.000 0.893 137 V CB 1.441 33.245 31.823 -0.032 0.000 0.999 137 V HN 1.739 nan 8.190 nan 0.000 0.426 138 G N 1.613 110.397 108.800 -0.026 0.000 2.542 138 G HA2 0.571 4.530 3.960 -0.001 0.000 0.391 138 G HA3 0.571 4.530 3.960 -0.001 0.000 0.391 138 G C 0.252 175.142 174.900 -0.016 0.000 1.551 138 G CA 0.123 45.210 45.100 -0.021 0.000 0.946 138 G HN 2.692 nan 8.290 nan 0.000 0.662 139 G N 0.771 109.564 108.800 -0.010 0.000 2.574 139 G HA2 0.156 4.115 3.960 -0.001 0.000 0.282 139 G HA3 0.156 4.115 3.960 -0.001 0.000 0.282 139 G C 0.289 175.185 174.900 -0.007 0.000 1.257 139 G CA 0.838 45.934 45.100 -0.007 0.000 0.956 139 G HN 1.903 nan 8.290 nan 0.000 0.560 140 T N 1.023 115.575 114.554 -0.004 0.000 2.770 140 T HA 0.617 4.966 4.350 -0.001 0.000 0.283 140 T C 0.134 174.833 174.700 -0.003 0.000 0.988 140 T CA 0.233 62.331 62.100 -0.003 0.000 0.957 140 T CB 1.302 70.170 68.868 -0.000 0.000 0.930 140 T HN 1.707 nan 8.240 nan 0.000 0.443 141 V N 1.840 121.751 119.914 -0.004 0.000 3.007 141 V HA 0.925 5.045 4.120 -0.001 0.000 0.311 141 V C -0.681 175.414 176.094 0.002 0.000 1.120 141 V CA -1.396 60.903 62.300 -0.003 0.000 0.980 141 V CB 2.221 34.036 31.823 -0.012 0.000 1.033 141 V HN 1.007 nan 8.190 nan 0.000 0.429 142 R N 2.287 122.792 120.500 0.009 0.000 2.795 142 R HA 0.882 5.221 4.340 -0.001 0.000 0.268 142 R C -0.378 175.938 176.300 0.027 0.000 1.041 142 R CA -0.409 55.701 56.100 0.016 0.000 0.927 142 R CB 1.746 32.056 30.300 0.016 0.000 1.235 142 R HN 1.428 nan 8.270 nan 0.000 0.463 143 A N 0.768 123.611 122.820 0.038 0.000 2.546 143 A HA 0.421 4.740 4.320 -0.001 0.000 0.243 143 A C 0.544 178.159 177.584 0.051 0.000 1.063 143 A CA 0.700 52.771 52.037 0.057 0.000 0.757 143 A CB -0.131 18.911 19.000 0.070 0.000 0.991 143 A HN 0.818 nan 8.150 nan 0.000 0.503 144 G N 1.346 110.182 108.800 0.059 0.000 2.606 144 G HA2 0.455 4.414 3.960 -0.001 0.000 0.262 144 G HA3 0.455 4.414 3.960 -0.001 0.000 0.262 144 G C -0.305 174.623 174.900 0.047 0.000 1.394 144 G CA -0.732 44.397 45.100 0.048 0.000 1.044 144 G HN 0.739 nan 8.290 nan 0.000 0.553 145 N N -0.946 117.776 118.700 0.037 0.000 2.400 145 N HA 0.282 5.022 4.740 -0.001 0.000 0.288 145 N C -0.512 175.012 175.510 0.024 0.000 1.024 145 N CA -0.286 52.782 53.050 0.029 0.000 0.894 145 N CB 1.681 40.181 38.487 0.022 0.000 1.173 145 N HN 0.328 nan 8.380 nan 0.000 0.487 146 c N 1.135 119.745 118.600 0.017 0.000 2.657 146 c HA 0.804 5.373 4.570 -0.001 0.000 0.404 146 c C 1.307 175.395 174.090 -0.003 0.000 1.291 146 c CA 0.008 56.337 56.329 -0.001 0.000 2.218 146 c CB 0.141 42.643 42.510 -0.013 0.000 2.687 146 c HN 0.865 nan 8.230 nan 0.000 0.634 147 G N 0.000 108.793 108.800 -0.012 0.000 5.446 147 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 147 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 147 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925