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 1df8_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYEA AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 16 G C 0.000 174.822 174.900 -0.130 0.000 0.946 16 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 17 I N 0.379 120.655 120.570 -0.490 0.000 2.315 17 I HA -0.056 4.114 4.170 -0.001 0.000 0.248 17 I C 1.613 177.686 176.117 -0.075 0.000 1.117 17 I CA 1.019 62.100 61.300 -0.365 0.000 1.404 17 I CB -0.261 37.318 38.000 -0.701 0.000 1.071 17 I HN 0.352 nan 8.210 nan 0.000 0.419 18 T N 1.707 116.148 114.554 -0.190 0.000 2.908 18 T HA 0.386 4.736 4.350 -0.001 0.000 0.301 18 T C 0.307 174.927 174.700 -0.133 0.000 1.019 18 T CA 0.808 62.806 62.100 -0.169 0.000 1.152 18 T CB 0.529 69.297 68.868 -0.166 0.000 0.966 18 T HN 0.674 nan 8.240 nan 0.000 0.540 19 G N 2.316 111.002 108.800 -0.190 0.000 2.352 19 G HA2 0.308 4.267 3.960 -0.001 0.000 0.283 19 G HA3 0.308 4.267 3.960 -0.001 0.000 0.283 19 G C -1.050 173.625 174.900 -0.376 0.000 1.308 19 G CA -0.925 43.995 45.100 -0.300 0.000 0.892 19 G HN 0.640 nan 8.290 nan 0.000 0.504 20 T N 0.923 115.195 114.554 -0.469 0.000 2.770 20 T HA 0.598 4.947 4.350 -0.001 0.000 0.283 20 T C -1.104 173.224 174.700 -0.619 0.000 0.988 20 T CA 0.129 61.950 62.100 -0.465 0.000 0.957 20 T CB 0.668 69.330 68.868 -0.343 0.000 0.930 20 T HN 0.436 nan 8.240 nan 0.000 0.443 21 W N 2.251 123.242 121.300 -0.515 0.000 2.706 21 W HA 0.672 5.331 4.660 -0.000 0.000 0.346 21 W C -1.012 175.284 176.519 -0.372 0.000 1.071 21 W CA -0.892 56.313 57.345 -0.233 0.000 1.206 21 W CB 1.084 30.555 29.460 0.018 0.000 1.413 21 W HN 0.545 nan 8.180 nan 0.000 0.542 22 Y N 1.983 122.585 120.300 0.503 0.000 2.477 22 Y HA 0.318 4.867 4.550 -0.001 0.000 0.347 22 Y C 0.388 176.457 175.900 0.281 0.000 0.981 22 Y CA -1.344 56.952 58.100 0.327 0.000 1.033 22 Y CB 1.271 39.822 38.460 0.152 0.000 1.245 22 Y HN 0.436 nan 8.280 nan 0.000 0.455 23 N N 0.607 119.414 118.700 0.178 0.000 2.643 23 N HA 0.107 4.847 4.740 -0.001 0.000 0.305 23 N C 0.694 176.204 175.510 0.000 0.000 1.283 23 N CA -0.705 52.231 53.050 -0.190 0.000 0.946 23 N CB 0.381 38.423 38.487 -0.742 0.000 1.149 23 N HN 0.623 nan 8.380 nan 0.000 0.600 24 Q N -0.447 119.335 119.800 -0.029 0.000 2.435 24 Q HA 0.056 4.395 4.340 -0.001 0.000 0.207 24 Q C 1.010 177.033 176.000 0.037 0.000 0.956 24 Q CA 1.127 56.947 55.803 0.027 0.000 0.917 24 Q CB -0.501 28.257 28.738 0.033 0.000 0.997 24 Q HN 0.729 nan 8.270 nan 0.000 0.497 25 L N -0.233 121.016 121.223 0.042 0.000 2.567 25 L HA 0.284 4.623 4.340 -0.001 0.000 0.225 25 L C 1.152 178.065 176.870 0.071 0.000 1.119 25 L CA 0.458 55.332 54.840 0.056 0.000 0.871 25 L CB -0.031 42.068 42.059 0.068 0.000 1.036 25 L HN 0.434 nan 8.230 nan 0.000 0.459 26 G N -0.528 108.327 108.800 0.092 0.000 2.157 26 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.239 26 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.239 26 G C 0.315 175.313 174.900 0.164 0.000 0.982 26 G CA 0.202 45.375 45.100 0.121 0.000 0.650 26 G HN 0.285 nan 8.290 nan 0.000 0.527 27 S N 0.427 116.217 115.700 0.151 0.000 2.585 27 S HA 0.558 5.027 4.470 -0.001 0.000 0.273 27 S C 0.475 175.114 174.600 0.065 0.000 1.339 27 S CA 0.605 58.868 58.200 0.104 0.000 1.028 27 S CB 1.246 64.534 63.200 0.147 0.000 0.906 27 S HN 0.435 nan 8.310 nan 0.000 0.528 28 T N 3.197 117.692 114.554 -0.097 0.000 2.770 28 T HA 0.437 4.787 4.350 -0.001 0.000 0.283 28 T C -1.079 173.419 174.700 -0.336 0.000 0.988 28 T CA -0.284 61.697 62.100 -0.198 0.000 0.957 28 T CB 0.297 69.102 68.868 -0.106 0.000 0.930 28 T HN 0.422 nan 8.240 nan 0.000 0.443 29 F N 5.404 125.078 119.950 -0.459 0.000 2.382 29 F HA 0.623 5.150 4.527 -0.000 0.000 0.361 29 F C -1.241 174.368 175.800 -0.319 0.000 1.109 29 F CA -2.088 55.628 58.000 -0.474 0.000 1.031 29 F CB 0.204 38.892 39.000 -0.520 0.000 1.234 29 F HN 0.426 nan 8.300 nan 0.000 0.445 30 I N 7.264 127.591 120.570 -0.405 0.000 2.362 30 I HA 0.552 4.721 4.170 -0.001 0.000 0.289 30 I C -0.919 174.876 176.117 -0.536 0.000 0.994 30 I CA -1.043 59.992 61.300 -0.441 0.000 1.158 30 I CB 1.668 39.517 38.000 -0.251 0.000 1.315 30 I HN 0.382 nan 8.210 nan 0.000 0.451 31 V N 5.069 124.611 119.914 -0.619 0.000 2.971 31 V HA 0.571 4.690 4.120 -0.001 0.000 0.309 31 V C -0.672 175.204 176.094 -0.364 0.000 1.130 31 V CA -0.046 61.907 62.300 -0.578 0.000 0.964 31 V CB 2.861 34.080 31.823 -1.007 0.000 1.029 31 V HN 0.773 nan 8.190 nan 0.000 0.427 32 T N 4.919 119.313 114.554 -0.267 0.000 2.812 32 T HA 0.707 5.057 4.350 -0.001 0.000 0.282 32 T C -0.321 174.269 174.700 -0.184 0.000 0.990 32 T CA 0.044 62.026 62.100 -0.196 0.000 0.960 32 T CB 1.456 70.247 68.868 -0.129 0.000 0.948 32 T HN 1.092 nan 8.240 nan 0.000 0.438 33 A N 2.820 125.509 122.820 -0.219 0.000 2.294 33 A HA 0.702 5.021 4.320 -0.001 0.000 0.316 33 A C 0.861 178.442 177.584 -0.006 0.000 1.359 33 A CA -0.636 51.259 52.037 -0.237 0.000 0.956 33 A CB -0.053 18.546 19.000 -0.668 0.000 1.155 33 A HN 0.950 nan 8.150 nan 0.000 0.544 34 G N 0.771 109.644 108.800 0.122 0.000 2.544 34 G HA2 0.439 4.399 3.960 -0.001 0.000 0.242 34 G HA3 0.439 4.399 3.960 -0.001 0.000 0.242 34 G C 1.101 176.105 174.900 0.173 0.000 1.247 34 G CA 0.125 45.294 45.100 0.115 0.000 0.840 34 G HN 1.291 nan 8.290 nan 0.000 0.578 35 A N 0.599 123.472 122.820 0.089 0.000 2.019 35 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 35 A C 1.745 179.343 177.584 0.024 0.000 1.164 35 A CA 2.003 54.085 52.037 0.075 0.000 0.644 35 A CB -0.069 18.951 19.000 0.034 0.000 0.805 35 A HN 0.553 nan 8.150 nan 0.000 0.449 36 D N -2.806 117.590 120.400 -0.007 0.000 2.424 36 D HA 0.376 5.015 4.640 -0.001 0.000 0.220 36 D C 0.914 177.126 176.300 -0.148 0.000 1.150 36 D CA 0.924 54.882 54.000 -0.071 0.000 0.831 36 D CB 0.119 40.895 40.800 -0.039 0.000 0.981 36 D HN 0.426 nan 8.370 nan 0.000 0.500 37 G N -0.637 108.031 108.800 -0.219 0.000 2.260 37 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.179 37 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.179 37 G C 0.499 175.390 174.900 -0.015 0.000 1.002 37 G CA -0.124 44.735 45.100 -0.402 0.000 0.677 37 G HN 0.519 nan 8.290 nan 0.000 0.486 38 A N 0.560 123.455 122.820 0.125 0.000 2.371 38 A HA 0.763 5.083 4.320 -0.001 0.000 0.257 38 A C 0.156 177.873 177.584 0.222 0.000 1.089 38 A CA 0.152 52.281 52.037 0.154 0.000 0.794 38 A CB 0.402 19.451 19.000 0.083 0.000 1.029 38 A HN 0.790 nan 8.150 nan 0.000 0.488 39 L N 1.987 123.302 121.223 0.153 0.000 2.333 39 L HA 0.541 4.881 4.340 -0.001 0.000 0.280 39 L C -0.433 176.450 176.870 0.021 0.000 1.004 39 L CA -0.289 54.583 54.840 0.053 0.000 0.820 39 L CB 2.158 44.256 42.059 0.065 0.000 1.247 39 L HN 0.726 nan 8.230 nan 0.000 0.416 40 T N 1.641 116.170 114.554 -0.041 0.000 2.921 40 T HA 0.812 5.161 4.350 -0.001 0.000 0.297 40 T C 0.018 174.663 174.700 -0.091 0.000 1.013 40 T CA -0.578 61.499 62.100 -0.038 0.000 0.990 40 T CB 2.221 71.074 68.868 -0.026 0.000 1.023 40 T HN 0.913 nan 8.240 nan 0.000 0.447 41 G N 1.501 110.260 108.800 -0.068 0.000 2.364 41 G HA2 0.649 4.609 3.960 -0.001 0.000 0.286 41 G HA3 0.649 4.609 3.960 -0.001 0.000 0.286 41 G C -1.088 173.796 174.900 -0.027 0.000 1.241 41 G CA -0.173 44.870 45.100 -0.095 0.000 0.887 41 G HN 0.962 nan 8.290 nan 0.000 0.484 42 T N -2.768 111.773 114.554 -0.022 0.000 2.906 42 T HA 0.707 5.057 4.350 -0.001 0.000 0.295 42 T C -1.715 173.070 174.700 0.142 0.000 1.075 42 T CA -0.660 61.478 62.100 0.064 0.000 1.005 42 T CB 2.484 71.374 68.868 0.036 0.000 1.136 42 T HN 1.008 nan 8.240 nan 0.000 0.498 43 Y N 0.349 120.715 120.300 0.110 0.000 2.406 43 Y HA 0.571 5.121 4.550 0.000 0.000 0.340 43 Y C -0.566 175.515 175.900 0.302 0.000 0.975 43 Y CA -0.811 57.390 58.100 0.168 0.000 1.056 43 Y CB 1.988 40.503 38.460 0.091 0.000 1.210 43 Y HN 0.957 nan 8.280 nan 0.000 0.448 44 E N 4.577 124.859 120.200 0.135 0.000 2.182 44 E HA 0.689 5.039 4.350 -0.001 0.000 0.258 44 E C -1.407 175.355 176.600 0.269 0.000 0.879 44 E CA -0.811 55.755 56.400 0.277 0.000 0.754 44 E CB 0.904 30.681 29.700 0.128 0.000 1.162 44 E HN 0.765 nan 8.360 nan 0.000 0.419 45 A N 3.260 126.387 122.820 0.511 0.000 2.331 45 A HA 0.561 4.881 4.320 -0.001 0.000 0.283 45 A C 0.692 178.391 177.584 0.191 0.000 1.142 45 A CA 0.234 52.511 52.037 0.399 0.000 0.812 45 A CB 1.088 20.240 19.000 0.254 0.000 1.074 45 A HN 0.773 nan 8.150 nan 0.000 0.497 46 A N 2.042 124.944 122.820 0.138 0.000 2.275 46 A HA 0.446 4.766 4.320 -0.001 0.000 0.212 46 A C 0.754 178.359 177.584 0.036 0.000 1.201 46 A CA 1.000 53.086 52.037 0.081 0.000 0.843 46 A CB -0.610 18.438 19.000 0.081 0.000 0.873 46 A HN 1.889 nan 8.150 nan 0.000 0.492 47 V N -5.300 114.617 119.914 0.006 0.000 3.078 47 V HA 0.926 5.045 4.120 -0.001 0.000 0.311 47 V C 0.126 176.139 176.094 -0.135 0.000 1.138 47 V CA -0.312 61.960 62.300 -0.047 0.000 1.007 47 V CB 0.877 32.674 31.823 -0.044 0.000 1.045 47 V HN 1.839 nan 8.190 nan 0.000 0.432 48 G N 1.849 110.559 108.800 -0.150 0.000 2.631 48 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.504 48 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.504 48 G C -0.554 174.219 174.900 -0.212 0.000 1.306 48 G CA -0.028 44.927 45.100 -0.242 0.000 0.897 48 G HN 1.700 nan 8.290 nan 0.000 0.520 49 N N 1.201 119.742 118.700 -0.265 0.000 2.895 49 N HA 0.599 5.339 4.740 -0.001 0.000 0.277 49 N C 0.077 175.503 175.510 -0.140 0.000 1.185 49 N CA 0.971 53.923 53.050 -0.165 0.000 1.106 49 N CB -0.372 38.027 38.487 -0.146 0.000 1.422 49 N HN 1.577 nan 8.380 nan 0.000 0.521 50 A N 1.997 124.787 122.820 -0.050 0.000 2.589 50 A HA 0.594 4.913 4.320 -0.001 0.000 0.296 50 A C -1.256 176.455 177.584 0.213 0.000 1.062 50 A CA -0.879 51.243 52.037 0.142 0.000 0.686 50 A CB 1.102 20.090 19.000 -0.020 0.000 1.282 50 A HN 0.537 nan 8.150 nan 0.000 0.404 51 E N 1.148 121.531 120.200 0.306 0.000 2.340 51 E HA 0.741 5.090 4.350 -0.001 0.000 0.273 51 E C -0.024 176.637 176.600 0.101 0.000 0.891 51 E CA -0.250 56.238 56.400 0.147 0.000 0.757 51 E CB 1.805 31.511 29.700 0.010 0.000 1.231 51 E HN 1.717 nan 8.360 nan 0.000 0.439 52 S N 0.495 116.198 115.700 0.005 0.000 3.569 52 S HA -0.210 4.259 4.470 -0.001 0.000 0.635 52 S C -0.463 174.165 174.600 0.047 0.000 2.396 52 S CA 0.521 58.675 58.200 -0.077 0.000 2.612 52 S CB -0.294 62.709 63.200 -0.328 0.000 0.331 52 S HN 0.714 nan 8.310 nan 0.000 1.764 53 R N -0.015 120.472 120.500 -0.021 0.000 2.486 53 R HA 0.620 4.960 4.340 -0.001 0.000 0.286 53 R C -1.191 175.030 176.300 -0.133 0.000 0.999 53 R CA -0.256 55.879 56.100 0.057 0.000 0.993 53 R CB 0.702 31.028 30.300 0.043 0.000 1.084 53 R HN 0.461 nan 8.270 nan 0.000 0.487 54 Y N 0.020 120.415 120.300 0.158 0.000 2.485 54 Y HA 0.280 4.829 4.550 -0.002 0.000 0.345 54 Y C 0.045 175.969 175.900 0.040 0.000 0.998 54 Y CA -1.024 57.130 58.100 0.090 0.000 1.059 54 Y CB 1.501 39.963 38.460 0.003 0.000 1.234 54 Y HN 0.182 nan 8.280 nan 0.000 0.461 55 V N 4.770 124.769 119.914 0.140 0.000 2.655 55 V HA 0.159 4.279 4.120 -0.001 0.000 0.300 55 V C -0.112 176.024 176.094 0.071 0.000 1.044 55 V CA -0.032 62.316 62.300 0.080 0.000 1.095 55 V CB 0.116 31.969 31.823 0.049 0.000 0.952 55 V HN 0.593 nan 8.190 nan 0.000 0.485 56 L N 3.057 124.321 121.223 0.069 0.000 2.333 56 L HA 1.046 5.385 4.340 -0.001 0.000 0.263 56 L C -0.466 176.450 176.870 0.078 0.000 1.014 56 L CA -0.264 54.630 54.840 0.089 0.000 0.820 56 L CB 2.426 44.558 42.059 0.121 0.000 1.352 56 L HN 0.567 nan 8.230 nan 0.000 0.421 57 T N -0.140 114.485 114.554 0.119 0.000 2.894 57 T HA 0.904 5.253 4.350 -0.001 0.000 0.309 57 T C -0.549 174.260 174.700 0.181 0.000 1.208 57 T CA 0.180 62.346 62.100 0.109 0.000 1.016 57 T CB 1.549 70.462 68.868 0.074 0.000 1.192 57 T HN 1.420 nan 8.240 nan 0.000 0.491 58 G N 2.368 111.274 108.800 0.176 0.000 2.570 58 G HA2 0.686 4.646 3.960 -0.001 0.000 0.310 58 G HA3 0.686 4.646 3.960 -0.001 0.000 0.310 58 G C -2.020 172.990 174.900 0.184 0.000 1.266 58 G CA -0.791 44.442 45.100 0.221 0.000 0.825 58 G HN 0.748 nan 8.290 nan 0.000 0.483 59 R N -1.067 119.559 120.500 0.209 0.000 2.707 59 R HA 0.586 4.926 4.340 -0.001 0.000 0.272 59 R C -1.704 174.754 176.300 0.264 0.000 1.011 59 R CA -0.649 55.562 56.100 0.186 0.000 0.893 59 R CB 1.680 32.036 30.300 0.094 0.000 1.233 59 R HN 0.927 nan 8.270 nan 0.000 0.464 60 Y N -2.024 118.307 120.300 0.053 0.000 2.615 60 Y HA 0.462 5.011 4.550 -0.001 0.000 0.341 60 Y C -0.871 175.049 175.900 0.034 0.000 1.089 60 Y CA -1.636 56.494 58.100 0.049 0.000 1.049 60 Y CB 1.134 39.610 38.460 0.027 0.000 1.296 60 Y HN 0.457 nan 8.280 nan 0.000 0.470 61 D N 1.363 121.739 120.400 -0.040 0.000 2.344 61 D HA 0.152 4.792 4.640 -0.001 0.000 0.253 61 D C 0.555 176.713 176.300 -0.237 0.000 1.255 61 D CA 0.372 54.292 54.000 -0.132 0.000 0.894 61 D CB 0.898 41.712 40.800 0.023 0.000 1.067 61 D HN 0.676 nan 8.370 nan 0.000 0.492 62 S N 2.268 117.701 115.700 -0.444 0.000 2.593 62 S HA 0.272 4.742 4.470 -0.001 0.000 0.217 62 S C 0.758 175.307 174.600 -0.084 0.000 0.966 62 S CA -0.188 57.798 58.200 -0.356 0.000 0.914 62 S CB 0.292 63.231 63.200 -0.435 0.000 0.776 62 S HN 0.481 nan 8.310 nan 0.000 0.523 63 A N 2.569 125.361 122.820 -0.047 0.000 3.266 63 A HA 0.584 4.903 4.320 -0.001 0.000 0.310 63 A C -2.643 174.957 177.584 0.027 0.000 1.066 63 A CA -1.259 50.780 52.037 0.004 0.000 0.839 63 A CB 0.480 19.475 19.000 -0.008 0.000 1.192 63 A HN 0.334 nan 8.150 nan 0.000 0.496 64 P HA 0.406 nan 4.420 nan 0.000 0.273 64 P C 0.432 177.770 177.300 0.062 0.000 1.250 64 P CA -0.016 63.130 63.100 0.077 0.000 0.793 64 P CB 0.753 32.527 31.700 0.124 0.000 1.011 65 A N 0.899 123.755 122.820 0.060 0.000 2.466 65 A HA 0.289 4.608 4.320 -0.001 0.000 0.238 65 A C 1.075 178.691 177.584 0.053 0.000 1.074 65 A CA 0.407 52.473 52.037 0.049 0.000 0.774 65 A CB -0.686 18.340 19.000 0.044 0.000 1.015 65 A HN 0.638 nan 8.150 nan 0.000 0.498 66 T N -1.564 113.015 114.554 0.043 0.000 3.258 66 T HA 0.269 4.619 4.350 -0.001 0.000 0.263 66 T C -0.145 174.578 174.700 0.037 0.000 0.983 66 T CA 0.306 62.431 62.100 0.043 0.000 0.907 66 T CB -0.337 68.553 68.868 0.037 0.000 1.096 66 T HN 0.664 nan 8.240 nan 0.000 0.556 67 D N -0.105 120.317 120.400 0.037 0.000 2.424 67 D HA 0.312 4.951 4.640 -0.001 0.000 0.220 67 D C 1.554 177.874 176.300 0.032 0.000 1.150 67 D CA -0.042 53.977 54.000 0.031 0.000 0.831 67 D CB -0.310 40.506 40.800 0.028 0.000 0.981 67 D HN 0.482 nan 8.370 nan 0.000 0.500 68 G N -0.276 108.547 108.800 0.038 0.000 2.213 68 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.236 68 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.236 68 G C 0.423 175.347 174.900 0.039 0.000 0.991 68 G CA 0.103 45.224 45.100 0.036 0.000 0.629 68 G HN 0.401 nan 8.290 nan 0.000 0.517 69 S N 0.884 116.611 115.700 0.046 0.000 2.585 69 S HA 0.550 5.019 4.470 -0.001 0.000 0.273 69 S C 1.188 175.829 174.600 0.069 0.000 1.339 69 S CA 0.120 58.351 58.200 0.051 0.000 1.028 69 S CB 1.272 64.503 63.200 0.052 0.000 0.906 69 S HN 1.270 nan 8.310 nan 0.000 0.528 70 G N 0.888 109.730 108.800 0.070 0.000 2.684 70 G HA2 0.358 4.318 3.960 -0.001 0.000 0.255 70 G HA3 0.358 4.318 3.960 -0.001 0.000 0.255 70 G C -0.559 174.430 174.900 0.148 0.000 1.219 70 G CA -0.452 44.708 45.100 0.100 0.000 0.901 70 G HN 0.586 nan 8.290 nan 0.000 0.548 71 T N 0.911 115.602 114.554 0.228 0.000 2.753 71 T HA 0.542 4.891 4.350 -0.001 0.000 0.297 71 T C 0.631 175.465 174.700 0.224 0.000 0.981 71 T CA 0.018 62.268 62.100 0.249 0.000 0.956 71 T CB 1.040 70.114 68.868 0.343 0.000 0.936 71 T HN 0.823 nan 8.240 nan 0.000 0.463 72 A N 4.048 126.970 122.820 0.171 0.000 2.462 72 A HA 0.626 4.946 4.320 -0.001 0.000 0.243 72 A C -0.153 177.546 177.584 0.191 0.000 1.076 72 A CA -0.197 51.931 52.037 0.152 0.000 0.773 72 A CB -0.339 18.724 19.000 0.105 0.000 1.010 72 A HN 0.818 nan 8.150 nan 0.000 0.493 73 L N -0.929 120.408 121.223 0.191 0.000 2.720 73 L HA 1.018 5.357 4.340 -0.001 0.000 0.261 73 L C -0.152 176.846 176.870 0.213 0.000 1.046 73 L CA 0.004 54.988 54.840 0.241 0.000 0.886 73 L CB 1.165 43.395 42.059 0.285 0.000 1.493 73 L HN 1.245 nan 8.230 nan 0.000 0.407 74 G N -1.313 107.641 108.800 0.257 0.000 2.646 74 G HA2 0.687 4.647 3.960 -0.001 0.000 0.291 74 G HA3 0.687 4.647 3.960 -0.001 0.000 0.291 74 G C -2.518 172.587 174.900 0.343 0.000 1.445 74 G CA -0.082 45.132 45.100 0.191 0.000 0.814 74 G HN 1.508 nan 8.290 nan 0.000 0.495 75 W N -0.710 120.643 121.300 0.089 0.000 3.066 75 W HA 0.784 5.443 4.660 -0.001 0.000 0.330 75 W C -1.123 175.477 176.519 0.136 0.000 1.253 75 W CA -1.216 56.166 57.345 0.062 0.000 1.187 75 W CB 0.997 30.444 29.460 -0.022 0.000 1.434 75 W HN 0.607 nan 8.180 nan 0.000 0.572 76 T N 1.837 116.552 114.554 0.270 0.000 2.863 76 T HA 0.634 4.984 4.350 -0.001 0.000 0.285 76 T C -1.395 173.385 174.700 0.133 0.000 1.009 76 T CA -0.651 61.528 62.100 0.131 0.000 0.989 76 T CB 1.858 70.752 68.868 0.044 0.000 1.004 76 T HN 0.442 nan 8.240 nan 0.000 0.455 77 V N 2.137 122.029 119.914 -0.037 0.000 2.487 77 V HA 0.750 4.870 4.120 -0.001 0.000 0.298 77 V C -0.066 175.678 176.094 -0.584 0.000 1.028 77 V CA -0.934 61.141 62.300 -0.374 0.000 0.860 77 V CB 1.550 32.888 31.823 -0.807 0.000 0.991 77 V HN 1.111 nan 8.190 nan 0.000 0.427 78 A N 3.924 126.513 122.820 -0.384 0.000 2.290 78 A HA 0.624 4.944 4.320 -0.001 0.000 0.310 78 A C -0.696 176.706 177.584 -0.304 0.000 1.202 78 A CA -0.470 51.393 52.037 -0.290 0.000 0.837 78 A CB 0.365 19.325 19.000 -0.068 0.000 1.139 78 A HN 0.930 nan 8.150 nan 0.000 0.509 79 W N 2.470 123.731 121.300 -0.065 0.000 1.694 79 W HA 0.351 5.009 4.660 -0.003 0.000 0.425 79 W C 0.708 177.294 176.519 0.111 0.000 0.615 79 W CA -0.028 57.196 57.345 -0.202 0.000 2.237 79 W CB 0.190 29.458 29.460 -0.319 0.000 1.478 79 W HN 0.594 nan 8.180 nan 0.000 0.427 80 K N 2.960 123.603 120.400 0.404 0.000 2.376 80 K HA 0.283 4.603 4.320 -0.001 0.000 0.257 80 K C -0.348 176.442 176.600 0.316 0.000 0.939 80 K CA -0.456 56.027 56.287 0.326 0.000 0.809 80 K CB 0.821 33.417 32.500 0.161 0.000 1.121 80 K HN 0.201 nan 8.250 nan 0.000 0.425 81 N N 1.750 120.553 118.700 0.171 0.000 3.418 81 N HA 0.167 4.906 4.740 -0.001 0.000 0.316 81 N C -0.260 175.194 175.510 -0.093 0.000 1.601 81 N CA -0.682 52.337 53.050 -0.052 0.000 0.805 81 N CB -0.005 38.261 38.487 -0.369 0.000 1.873 81 N HN 0.348 nan 8.380 nan 0.000 0.615 82 N N -1.278 117.269 118.700 -0.255 0.000 2.521 82 N HA 0.076 4.815 4.740 -0.001 0.000 0.188 82 N C 0.079 175.245 175.510 -0.573 0.000 1.146 82 N CA 0.618 53.409 53.050 -0.432 0.000 0.893 82 N CB -0.255 37.869 38.487 -0.606 0.000 0.975 82 N HN 0.456 nan 8.380 nan 0.000 0.451 83 Y N -0.367 119.915 120.300 -0.031 0.000 2.558 83 Y HA 0.342 4.892 4.550 -0.001 0.000 0.273 83 Y C 0.708 176.624 175.900 0.028 0.000 1.100 83 Y CA 0.096 58.194 58.100 -0.004 0.000 1.276 83 Y CB 0.684 39.137 38.460 -0.012 0.000 1.196 83 Y HN -0.229 nan 8.280 nan 0.000 0.527 84 R N -0.123 120.487 120.500 0.184 0.000 2.692 84 R HA 0.325 4.665 4.340 -0.001 0.000 0.269 84 R C -1.839 174.546 176.300 0.142 0.000 1.030 84 R CA -0.909 55.288 56.100 0.161 0.000 0.882 84 R CB 1.637 32.072 30.300 0.226 0.000 1.250 84 R HN -0.135 nan 8.270 nan 0.000 0.465 85 N N 0.282 118.994 118.700 0.019 0.000 2.558 85 N HA 0.294 5.033 4.740 -0.001 0.000 0.285 85 N C -0.699 174.641 175.510 -0.282 0.000 1.112 85 N CA -0.193 52.793 53.050 -0.106 0.000 0.857 85 N CB 2.051 40.402 38.487 -0.227 0.000 1.376 85 N HN 0.731 nan 8.380 nan 0.000 0.526 86 A N 2.105 124.866 122.820 -0.098 0.000 2.251 86 A HA 0.127 4.446 4.320 -0.001 0.000 0.209 86 A C 0.002 177.578 177.584 -0.015 0.000 1.187 86 A CA 0.238 52.225 52.037 -0.084 0.000 0.823 86 A CB -0.519 18.442 19.000 -0.064 0.000 0.846 86 A HN 0.796 nan 8.150 nan 0.000 0.486 87 H N 0.283 119.411 119.070 0.096 0.000 2.750 87 H HA -0.137 4.424 4.556 0.007 0.000 0.327 87 H C 0.032 175.397 175.328 0.062 0.000 1.199 87 H CA 0.783 56.872 56.048 0.068 0.000 1.149 87 H CB -2.101 27.684 29.762 0.038 0.000 1.543 87 H HN 0.852 nan 8.280 nan 0.000 0.427 88 S N -1.664 114.156 115.700 0.201 0.000 2.567 88 S HA 0.899 5.368 4.470 -0.001 0.000 0.270 88 S C -0.792 173.973 174.600 0.275 0.000 1.152 88 S CA -0.455 57.858 58.200 0.188 0.000 0.835 88 S CB 2.997 66.273 63.200 0.127 0.000 1.115 88 S HN 0.993 nan 8.310 nan 0.000 0.459 89 A N 0.933 123.867 122.820 0.191 0.000 2.486 89 A HA 0.864 5.183 4.320 -0.001 0.000 0.300 89 A C -0.565 177.044 177.584 0.042 0.000 1.048 89 A CA -0.756 51.324 52.037 0.072 0.000 0.696 89 A CB 1.755 20.743 19.000 -0.021 0.000 1.278 89 A HN 0.886 nan 8.150 nan 0.000 0.405 90 T N 1.963 116.474 114.554 -0.071 0.000 2.829 90 T HA 0.704 5.054 4.350 -0.001 0.000 0.280 90 T C -0.050 174.397 174.700 -0.422 0.000 0.999 90 T CA -0.148 61.760 62.100 -0.320 0.000 0.983 90 T CB 1.407 69.877 68.868 -0.662 0.000 0.968 90 T HN 1.006 nan 8.240 nan 0.000 0.446 91 T N 0.141 114.448 114.554 -0.412 0.000 2.829 91 T HA 0.614 4.964 4.350 -0.001 0.000 0.280 91 T C -0.979 173.449 174.700 -0.453 0.000 0.999 91 T CA -0.892 61.021 62.100 -0.311 0.000 0.983 91 T CB 1.183 69.959 68.868 -0.153 0.000 0.968 91 T HN 0.556 nan 8.240 nan 0.000 0.446 92 W N 1.663 122.579 121.300 -0.639 0.000 2.478 92 W HA 0.580 5.240 4.660 0.000 0.000 0.318 92 W C 0.033 176.218 176.519 -0.557 0.000 1.062 92 W CA -0.873 56.057 57.345 -0.690 0.000 1.210 92 W CB 2.175 30.746 29.460 -1.481 0.000 1.325 92 W HN 0.681 nan 8.180 nan 0.000 0.496 93 S N 1.872 117.527 115.700 -0.075 0.000 2.519 93 S HA 0.854 5.323 4.470 -0.001 0.000 0.309 93 S C -0.098 174.528 174.600 0.042 0.000 1.100 93 S CA -0.100 58.087 58.200 -0.022 0.000 1.059 93 S CB 1.216 64.405 63.200 -0.018 0.000 1.008 93 S HN 0.734 nan 8.310 nan 0.000 0.478 94 G N 2.709 111.558 108.800 0.083 0.000 2.578 94 G HA2 0.596 4.556 3.960 -0.001 0.000 0.302 94 G HA3 0.596 4.556 3.960 -0.001 0.000 0.302 94 G C -2.087 172.899 174.900 0.143 0.000 1.243 94 G CA -0.705 44.469 45.100 0.124 0.000 0.843 94 G HN 0.828 nan 8.290 nan 0.000 0.486 95 Q N -1.320 118.575 119.800 0.157 0.000 2.377 95 Q HA 0.584 4.923 4.340 -0.001 0.000 0.279 95 Q C -1.968 174.145 176.000 0.189 0.000 1.049 95 Q CA -1.048 54.857 55.803 0.170 0.000 0.825 95 Q CB 2.601 31.418 28.738 0.132 0.000 1.401 95 Q HN 0.714 nan 8.270 nan 0.000 0.404 96 Y N 1.549 121.892 120.300 0.073 0.000 2.313 96 Y HA 0.531 5.080 4.550 -0.001 0.000 0.332 96 Y C -1.315 174.641 175.900 0.093 0.000 1.071 96 Y CA -0.503 57.629 58.100 0.053 0.000 1.169 96 Y CB 1.334 39.807 38.460 0.020 0.000 1.192 96 Y HN 0.482 nan 8.280 nan 0.000 0.487 97 V N 7.330 126.956 119.914 -0.479 0.000 2.376 97 V HA 0.507 4.627 4.120 -0.001 0.000 0.287 97 V C 0.633 176.342 176.094 -0.642 0.000 1.015 97 V CA -0.501 61.562 62.300 -0.395 0.000 0.834 97 V CB 0.718 32.465 31.823 -0.126 0.000 1.001 97 V HN 1.070 nan 8.190 nan 0.000 0.428 98 G N 2.500 110.951 108.800 -0.581 0.000 2.621 98 G HA2 0.737 4.697 3.960 -0.001 0.000 0.271 98 G HA3 0.737 4.697 3.960 -0.001 0.000 0.271 98 G C 0.244 175.088 174.900 -0.093 0.000 1.236 98 G CA 0.265 45.182 45.100 -0.305 0.000 0.958 98 G HN 1.493 nan 8.290 nan 0.000 0.512 99 G N -2.301 106.495 108.800 -0.005 0.000 2.359 99 G HA2 0.472 4.432 3.960 -0.001 0.000 0.303 99 G HA3 0.472 4.432 3.960 -0.001 0.000 0.303 99 G C 0.736 175.650 174.900 0.023 0.000 1.293 99 G CA 0.377 45.482 45.100 0.009 0.000 0.964 99 G HN 1.543 nan 8.290 nan 0.000 0.531 100 A N -0.588 122.245 122.820 0.021 0.000 2.015 100 A HA 0.349 4.668 4.320 -0.001 0.000 0.219 100 A C 1.250 178.847 177.584 0.023 0.000 1.163 100 A CA 2.441 54.490 52.037 0.020 0.000 0.646 100 A CB -0.226 18.784 19.000 0.016 0.000 0.806 100 A HN 1.383 nan 8.150 nan 0.000 0.448 101 E N -0.115 120.103 120.200 0.031 0.000 2.683 101 E HA 0.564 4.913 4.350 -0.001 0.000 0.224 101 E C -0.239 176.403 176.600 0.070 0.000 1.046 101 E CA -0.337 56.092 56.400 0.047 0.000 0.811 101 E CB 0.421 30.151 29.700 0.051 0.000 1.296 101 E HN 0.376 nan 8.360 nan 0.000 0.421 102 A N 3.697 126.568 122.820 0.085 0.000 2.466 102 A HA 0.446 4.765 4.320 -0.001 0.000 0.238 102 A C 0.030 177.806 177.584 0.319 0.000 1.074 102 A CA -0.096 52.022 52.037 0.134 0.000 0.774 102 A CB 0.475 19.621 19.000 0.244 0.000 1.015 102 A HN 0.722 nan 8.150 nan 0.000 0.498 103 R N 0.954 121.615 120.500 0.269 0.000 2.626 103 R HA 0.587 4.926 4.340 -0.001 0.000 0.274 103 R C -1.852 174.564 176.300 0.194 0.000 1.031 103 R CA -0.573 55.735 56.100 0.347 0.000 0.898 103 R CB 1.291 31.709 30.300 0.196 0.000 1.222 103 R HN 0.686 nan 8.270 nan 0.000 0.455 104 I N 3.730 124.410 120.570 0.184 0.000 2.355 104 I HA 0.312 4.482 4.170 -0.001 0.000 0.288 104 I C -0.617 175.689 176.117 0.315 0.000 0.999 104 I CA -0.941 60.429 61.300 0.117 0.000 1.163 104 I CB 1.663 39.561 38.000 -0.170 0.000 1.316 104 I HN 0.397 nan 8.210 nan 0.000 0.454 105 N N 5.220 124.066 118.700 0.244 0.000 2.425 105 N HA 0.420 5.159 4.740 -0.001 0.000 0.268 105 N C -0.327 175.337 175.510 0.257 0.000 0.991 105 N CA -0.230 52.968 53.050 0.247 0.000 0.931 105 N CB 2.002 40.584 38.487 0.158 0.000 1.130 105 N HN 0.653 nan 8.380 nan 0.000 0.493 106 T N -0.955 113.795 114.554 0.326 0.000 2.901 106 T HA 0.542 4.891 4.350 -0.001 0.000 0.293 106 T C -0.477 174.365 174.700 0.237 0.000 1.084 106 T CA -0.854 61.429 62.100 0.305 0.000 1.008 106 T CB 2.086 71.240 68.868 0.476 0.000 1.170 106 T HN 0.282 nan 8.240 nan 0.000 0.509 107 Q N 0.733 120.607 119.800 0.123 0.000 2.377 107 Q HA 0.604 4.944 4.340 -0.001 0.000 0.271 107 Q C -1.162 174.807 176.000 -0.052 0.000 1.077 107 Q CA -1.001 54.784 55.803 -0.030 0.000 0.820 107 Q CB 2.474 31.163 28.738 -0.082 0.000 1.347 107 Q HN 0.839 nan 8.270 nan 0.000 0.444 108 W N 1.720 122.903 121.300 -0.195 0.000 3.031 108 W HA 0.726 5.384 4.660 -0.002 0.000 0.337 108 W C -2.118 174.198 176.519 -0.338 0.000 1.187 108 W CA -1.043 56.039 57.345 -0.439 0.000 1.166 108 W CB 0.732 29.634 29.460 -0.930 0.000 1.437 108 W HN 0.432 nan 8.180 nan 0.000 0.551 109 L N 3.706 124.958 121.223 0.049 0.000 2.376 109 L HA 0.409 4.748 4.340 -0.001 0.000 0.275 109 L C -0.946 175.947 176.870 0.039 0.000 0.987 109 L CA -0.954 53.911 54.840 0.042 0.000 0.828 109 L CB 1.815 43.844 42.059 -0.049 0.000 1.249 109 L HN 0.286 nan 8.230 nan 0.000 0.409 110 L N 3.298 124.597 121.223 0.127 0.000 2.318 110 L HA 0.535 4.874 4.340 -0.001 0.000 0.277 110 L C -0.413 176.463 176.870 0.010 0.000 1.008 110 L CA 0.221 55.069 54.840 0.015 0.000 0.846 110 L CB 1.500 43.531 42.059 -0.047 0.000 1.220 110 L HN 0.444 nan 8.230 nan 0.000 0.423 111 T N 3.228 117.780 114.554 -0.002 0.000 2.749 111 T HA 0.497 4.847 4.350 -0.001 0.000 0.287 111 T C 0.097 174.800 174.700 0.006 0.000 0.970 111 T CA -0.265 61.831 62.100 -0.007 0.000 0.980 111 T CB 0.832 69.694 68.868 -0.010 0.000 0.924 111 T HN 0.650 nan 8.240 nan 0.000 0.456 112 S N 1.880 117.570 115.700 -0.015 0.000 2.578 112 S HA 0.617 5.086 4.470 -0.001 0.000 0.283 112 S C 0.839 175.437 174.600 -0.004 0.000 1.195 112 S CA -0.891 57.307 58.200 -0.002 0.000 1.050 112 S CB 1.269 64.451 63.200 -0.030 0.000 1.012 112 S HN 0.875 nan 8.310 nan 0.000 0.511 113 G N 1.697 110.510 108.800 0.022 0.000 2.403 113 G HA2 0.481 4.440 3.960 -0.001 0.000 0.259 113 G HA3 0.481 4.440 3.960 -0.001 0.000 0.259 113 G C -0.052 174.832 174.900 -0.027 0.000 1.244 113 G CA -0.285 44.812 45.100 -0.005 0.000 0.849 113 G HN 0.720 nan 8.290 nan 0.000 0.532 114 T N -1.225 113.303 114.554 -0.043 0.000 2.883 114 T HA 0.675 5.025 4.350 -0.001 0.000 0.301 114 T C 0.363 175.040 174.700 -0.039 0.000 1.158 114 T CA -0.192 61.875 62.100 -0.054 0.000 1.007 114 T CB 1.443 70.260 68.868 -0.086 0.000 1.186 114 T HN 0.887 nan 8.240 nan 0.000 0.499 115 T N 0.047 114.581 114.554 -0.034 0.000 2.802 115 T HA 0.238 4.588 4.350 -0.001 0.000 0.305 115 T C 1.137 175.834 174.700 -0.005 0.000 1.053 115 T CA -0.028 62.063 62.100 -0.015 0.000 1.058 115 T CB 0.350 69.215 68.868 -0.005 0.000 0.988 115 T HN 0.727 nan 8.240 nan 0.000 0.539 116 E N 1.587 121.793 120.200 0.009 0.000 2.097 116 E HA -0.115 4.234 4.350 -0.001 0.000 0.196 116 E C 2.366 178.998 176.600 0.054 0.000 1.000 116 E CA 1.619 58.034 56.400 0.025 0.000 0.804 116 E CB -1.105 28.609 29.700 0.024 0.000 0.740 116 E HN 0.792 nan 8.360 nan 0.000 0.454 117 A N 1.267 124.125 122.820 0.062 0.000 1.902 117 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 117 A C 1.712 179.408 177.584 0.187 0.000 1.181 117 A CA 1.665 53.769 52.037 0.112 0.000 0.623 117 A CB -0.359 18.694 19.000 0.088 0.000 0.818 117 A HN 0.143 nan 8.150 nan 0.000 0.443 118 N N -0.229 118.510 118.700 0.065 0.000 2.336 118 N HA 0.217 4.956 4.740 -0.001 0.000 0.189 118 N C 1.382 176.752 175.510 -0.233 0.000 1.113 118 N CA 0.773 53.761 53.050 -0.104 0.000 0.858 118 N CB -0.035 38.371 38.487 -0.135 0.000 0.970 118 N HN 0.454 nan 8.380 nan 0.000 0.471 119 A N 1.167 123.960 122.820 -0.044 0.000 2.019 119 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 119 A C 1.899 179.458 177.584 -0.041 0.000 1.164 119 A CA 0.807 52.818 52.037 -0.043 0.000 0.644 119 A CB -0.916 18.098 19.000 0.024 0.000 0.805 119 A HN 0.640 nan 8.150 nan 0.000 0.449 120 W N 1.165 122.461 121.300 -0.007 0.000 2.421 120 W HA -0.113 4.544 4.660 -0.005 0.000 0.270 120 W C 0.841 177.355 176.519 -0.009 0.000 1.233 120 W CA 1.223 58.563 57.345 -0.009 0.000 1.226 120 W CB -0.464 28.991 29.460 -0.009 0.000 1.121 120 W HN 0.515 nan 8.180 nan 0.000 0.579 121 K N 1.306 121.176 120.400 -0.884 0.000 2.618 121 K HA 0.255 4.574 4.320 -0.001 0.000 0.207 121 K C 1.209 177.553 176.600 -0.427 0.000 1.058 121 K CA 0.563 56.350 56.287 -0.833 0.000 1.086 121 K CB -0.026 31.596 32.500 -1.464 0.000 0.827 121 K HN -0.034 nan 8.250 nan 0.000 0.481 122 S N -0.370 115.173 115.700 -0.263 0.000 2.470 122 S HA 0.012 4.482 4.470 -0.001 0.000 0.225 122 S C 0.440 174.982 174.600 -0.096 0.000 1.006 122 S CA 0.080 58.186 58.200 -0.157 0.000 0.934 122 S CB -0.061 63.077 63.200 -0.103 0.000 0.778 122 S HN 0.209 nan 8.310 nan 0.000 0.517 123 T N 2.576 117.083 114.554 -0.078 0.000 2.847 123 T HA 0.558 4.908 4.350 -0.001 0.000 0.291 123 T C -0.651 174.035 174.700 -0.025 0.000 0.998 123 T CA -0.575 61.503 62.100 -0.037 0.000 0.967 123 T CB 1.407 70.258 68.868 -0.027 0.000 0.954 123 T HN 0.192 nan 8.240 nan 0.000 0.441 124 L N 2.923 124.157 121.223 0.018 0.000 2.375 124 L HA 0.728 5.068 4.340 -0.001 0.000 0.271 124 L C 0.045 176.917 176.870 0.004 0.000 1.107 124 L CA -0.823 54.049 54.840 0.053 0.000 0.806 124 L CB 1.291 43.455 42.059 0.175 0.000 1.146 124 L HN 0.332 nan 8.230 nan 0.000 0.447 125 V N 1.951 121.738 119.914 -0.213 0.000 2.680 125 V HA 0.976 5.095 4.120 -0.001 0.000 0.309 125 V C -0.110 175.358 176.094 -1.044 0.000 1.052 125 V CA 0.155 62.136 62.300 -0.531 0.000 0.908 125 V CB 1.705 33.342 31.823 -0.312 0.000 1.001 125 V HN 0.857 nan 8.190 nan 0.000 0.431 126 G N 4.044 111.706 108.800 -1.897 0.000 2.706 126 G HA2 0.690 4.649 3.960 -0.001 0.000 0.307 126 G HA3 0.690 4.649 3.960 -0.001 0.000 0.307 126 G C -1.621 172.517 174.900 -1.269 0.000 1.307 126 G CA -0.309 43.803 45.100 -1.647 0.000 0.790 126 G HN 1.441 nan 8.290 nan 0.000 0.503 127 H N -1.268 117.454 119.070 -0.581 0.000 2.856 127 H HA 0.725 5.281 4.556 -0.001 0.000 0.355 127 H C -1.995 173.456 175.328 0.205 0.000 1.079 127 H CA -0.984 54.972 56.048 -0.152 0.000 1.240 127 H CB 2.389 32.095 29.762 -0.093 0.000 1.701 127 H HN 0.248 nan 8.280 nan 0.000 0.527 128 D N 2.599 123.244 120.400 0.408 0.000 2.505 128 D HA 0.347 4.986 4.640 -0.001 0.000 0.249 128 D C -0.561 175.861 176.300 0.204 0.000 1.082 128 D CA -0.511 53.659 54.000 0.284 0.000 0.839 128 D CB 2.227 43.259 40.800 0.386 0.000 1.317 128 D HN 0.629 nan 8.370 nan 0.000 0.497 129 T N 1.916 116.498 114.554 0.046 0.000 2.792 129 T HA 0.496 4.845 4.350 -0.001 0.000 0.280 129 T C -0.372 174.343 174.700 0.026 0.000 0.990 129 T CA -0.495 61.680 62.100 0.125 0.000 0.960 129 T CB 0.350 69.317 68.868 0.164 0.000 0.939 129 T HN 0.056 nan 8.240 nan 0.000 0.439 130 F N 2.226 122.354 119.950 0.296 0.000 2.450 130 F HA 0.680 5.206 4.527 -0.001 0.000 0.332 130 F C 1.129 177.265 175.800 0.559 0.000 1.093 130 F CA -0.655 57.586 58.000 0.403 0.000 1.003 130 F CB 1.931 41.145 39.000 0.358 0.000 1.151 130 F HN 0.592 nan 8.300 nan 0.000 0.474 131 T N -1.877 113.142 114.554 0.774 0.000 2.865 131 T HA 0.418 4.768 4.350 -0.001 0.000 0.294 131 T C 0.014 174.939 174.700 0.375 0.000 1.119 131 T CA -1.051 61.407 62.100 0.597 0.000 1.007 131 T CB 2.001 71.056 68.868 0.312 0.000 1.225 131 T HN 0.575 nan 8.240 nan 0.000 0.515 132 K N 0.252 120.633 120.400 -0.032 0.000 2.404 132 K HA 0.296 4.616 4.320 -0.001 0.000 0.194 132 K C 0.022 176.670 176.600 0.081 0.000 1.023 132 K CA -0.111 56.071 56.287 -0.174 0.000 1.094 132 K CB 0.292 32.491 32.500 -0.502 0.000 0.841 132 K HN 0.380 nan 8.250 nan 0.000 0.523 133 V N 2.974 122.952 119.914 0.107 0.000 2.421 133 V HA 0.001 4.121 4.120 -0.001 0.000 0.271 133 V C 0.444 176.454 176.094 -0.141 0.000 1.031 133 V CA -0.158 62.152 62.300 0.016 0.000 1.032 133 V CB 0.331 32.164 31.823 0.017 0.000 1.009 133 V HN 0.156 nan 8.190 nan 0.000 0.477 134 K N 7.105 127.298 120.400 -0.347 0.000 2.412 134 K HA 0.240 4.560 4.320 -0.001 0.000 0.281 134 K C -1.687 174.624 176.600 -0.482 0.000 1.027 134 K CA -1.158 54.627 56.287 -0.836 0.000 0.989 134 K CB 0.576 32.770 32.500 -0.510 0.000 0.935 134 K HN 0.507 nan 8.250 nan 0.000 0.475 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 62.966 63.100 -0.223 0.000 0.800 135 P CB 0.000 31.602 31.700 -0.163 0.000 0.726