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 2cjx_1_A DATA FIRST_RESID 29 DATA SEQUENCE SGISLDNSYK MDYPEMGLCI IINNKNFHKS TGMTSRSGTD VDAANLRETF DATA SEQUENCE RNLKYEVRNK NDLTREEIVE LMRDVSKEDH SKRSSFVCVL LSHGEEGIIF DATA SEQUENCE GTNGPVDLKK ITNFFRGDRC RSLTGKPKLF IIQACRGTEL DCGIETD 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.598 174.600 -0.003 0.000 1.055 29 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 29 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 30 G N 0.731 109.529 108.800 -0.003 0.000 2.611 30 G HA2 0.425 4.385 3.960 0.000 0.000 0.273 30 G HA3 0.425 4.385 3.960 0.000 0.000 0.273 30 G C -0.019 174.879 174.900 -0.003 0.000 1.305 30 G CA -0.568 44.530 45.100 -0.003 0.000 1.010 30 G HN 0.652 nan 8.290 nan 0.000 0.509 31 I N 0.357 120.925 120.570 -0.003 0.000 2.741 31 I HA 0.034 4.204 4.170 0.000 0.000 0.288 31 I C 0.807 176.921 176.117 -0.004 0.000 1.192 31 I CA 0.606 61.904 61.300 -0.003 0.000 1.426 31 I CB 0.549 38.547 38.000 -0.003 0.000 1.367 31 I HN 0.225 nan 8.210 nan 0.000 0.563 32 S N 6.481 122.178 115.700 -0.004 0.000 2.478 32 S HA 0.553 5.023 4.470 0.000 0.000 0.312 32 S C 0.762 175.358 174.600 -0.006 0.000 1.094 32 S CA -0.722 57.476 58.200 -0.004 0.000 1.081 32 S CB 0.962 64.160 63.200 -0.004 0.000 1.007 32 S HN 0.514 nan 8.310 nan 0.000 0.475 33 L N 2.525 123.744 121.223 -0.008 0.000 2.357 33 L HA 0.303 4.643 4.340 0.000 0.000 0.211 33 L C 0.072 176.931 176.870 -0.017 0.000 1.075 33 L CA 0.007 54.841 54.840 -0.011 0.000 0.830 33 L CB -0.245 41.807 42.059 -0.012 0.000 0.996 33 L HN 0.616 nan 8.230 nan 0.000 0.467 34 D N 1.076 121.466 120.400 -0.017 0.000 2.699 34 D HA -0.183 4.457 4.640 0.000 0.000 0.239 34 D C 0.399 176.667 176.300 -0.053 0.000 1.136 34 D CA 0.455 54.440 54.000 -0.026 0.000 0.668 34 D CB -1.024 39.765 40.800 -0.019 0.000 1.060 34 D HN 0.371 nan 8.370 nan 0.000 0.429 35 N N -0.474 118.197 118.700 -0.049 0.000 2.373 35 N HA -0.025 4.715 4.740 0.000 0.000 0.181 35 N C 0.563 176.013 175.510 -0.099 0.000 1.082 35 N CA 0.480 53.489 53.050 -0.068 0.000 0.885 35 N CB 0.552 39.014 38.487 -0.040 0.000 0.977 35 N HN 0.429 nan 8.380 nan 0.000 0.462 36 S N -0.694 114.959 115.700 -0.077 0.000 2.542 36 S HA 0.451 4.921 4.470 0.000 0.000 0.293 36 S C -0.606 173.980 174.600 -0.023 0.000 1.089 36 S CA -0.839 57.325 58.200 -0.060 0.000 0.961 36 S CB 1.172 64.383 63.200 0.018 0.000 1.062 36 S HN 0.041 nan 8.310 nan 0.000 0.483 37 Y N 1.778 122.114 120.300 0.061 0.000 2.702 37 Y HA 0.128 4.678 4.550 0.000 0.000 0.336 37 Y C 1.232 177.187 175.900 0.092 0.000 1.235 37 Y CA 0.230 58.379 58.100 0.082 0.000 1.492 37 Y CB 0.620 39.135 38.460 0.091 0.000 1.308 37 Y HN 0.683 nan 8.280 nan 0.000 0.589 38 K N 3.903 124.485 120.400 0.303 0.000 2.363 38 K HA 0.066 4.386 4.320 0.000 0.000 0.289 38 K C -0.205 176.559 176.600 0.274 0.000 1.063 38 K CA -0.105 56.307 56.287 0.209 0.000 0.967 38 K CB 0.185 32.782 32.500 0.163 0.000 0.987 38 K HN 0.693 nan 8.250 nan 0.000 0.473 39 M N 3.962 123.671 119.600 0.183 0.000 2.589 39 M HA 0.024 4.505 4.480 0.000 0.000 0.344 39 M C -0.201 176.170 176.300 0.119 0.000 1.168 39 M CA 0.047 55.451 55.300 0.174 0.000 0.956 39 M CB 0.360 33.038 32.600 0.130 0.000 1.370 39 M HN 0.594 nan 8.290 nan 0.000 0.518 40 D N -0.894 119.551 120.400 0.075 0.000 2.463 40 D HA 0.030 4.670 4.640 0.000 0.000 0.224 40 D C 0.032 176.328 176.300 -0.007 0.000 1.174 40 D CA -0.292 53.716 54.000 0.012 0.000 0.829 40 D CB -0.283 40.498 40.800 -0.032 0.000 0.993 40 D HN 0.100 nan 8.370 nan 0.000 0.497 41 Y N 1.116 121.417 120.300 0.002 0.000 2.459 41 Y HA 0.131 4.680 4.550 -0.000 0.000 0.349 41 Y C -0.797 175.096 175.900 -0.012 0.000 1.266 41 Y CA -1.287 56.815 58.100 0.002 0.000 1.483 41 Y CB -0.033 38.432 38.460 0.009 0.000 1.362 41 Y HN -0.135 nan 8.280 nan 0.000 0.628 42 P HA -0.161 nan 4.420 nan 0.000 0.216 42 P C -0.785 176.545 177.300 0.051 0.000 1.150 42 P CA 1.709 64.856 63.100 0.079 0.000 0.843 42 P CB 0.276 32.021 31.700 0.074 0.000 0.787 43 E N -2.180 118.056 120.200 0.061 0.000 2.256 43 E HA 0.257 4.607 4.350 0.000 0.000 0.267 43 E C 0.690 177.256 176.600 -0.057 0.000 0.892 43 E CA -0.742 55.653 56.400 -0.008 0.000 0.775 43 E CB 1.233 30.927 29.700 -0.009 0.000 1.207 43 E HN -0.177 nan 8.360 nan 0.000 0.420 44 M N 0.848 120.333 119.600 -0.192 0.000 2.200 44 M HA 0.088 4.568 4.480 0.000 0.000 0.265 44 M C 0.893 176.964 176.300 -0.381 0.000 1.066 44 M CA 1.324 56.383 55.300 -0.401 0.000 1.127 44 M CB -0.805 31.292 32.600 -0.839 0.000 1.379 44 M HN 0.839 nan 8.290 nan 0.000 0.420 45 G N -0.234 108.427 108.800 -0.232 0.000 2.343 45 G HA2 0.027 3.987 3.960 0.000 0.000 0.465 45 G HA3 0.027 3.987 3.960 0.000 0.000 0.465 45 G C -1.220 173.780 174.900 0.168 0.000 1.282 45 G CA -1.031 44.086 45.100 0.027 0.000 0.996 45 G HN 0.225 nan 8.290 nan 0.000 0.521 46 L N -0.756 120.623 121.223 0.260 0.000 2.399 46 L HA 0.639 4.979 4.340 0.000 0.000 0.266 46 L C 0.452 177.299 176.870 -0.040 0.000 1.114 46 L CA -0.730 54.221 54.840 0.186 0.000 0.804 46 L CB 1.700 43.936 42.059 0.295 0.000 1.146 46 L HN 0.753 nan 8.230 nan 0.000 0.451 47 C N 4.734 123.945 119.300 -0.149 0.000 2.534 47 C HA 0.473 4.933 4.460 0.000 0.000 0.309 47 C C -0.204 174.576 174.990 -0.350 0.000 1.072 47 C CA -0.663 58.065 59.018 -0.484 0.000 1.441 47 C CB -0.579 26.829 27.740 -0.553 0.000 1.906 47 C HN 0.530 nan 8.230 nan 0.000 0.429 48 I N 6.755 127.087 120.570 -0.396 0.000 2.325 48 I HA 0.356 4.527 4.170 0.000 0.000 0.291 48 I C 0.252 176.235 176.117 -0.224 0.000 1.019 48 I CA -0.273 60.910 61.300 -0.196 0.000 1.302 48 I CB 0.930 38.900 38.000 -0.051 0.000 1.401 48 I HN 0.553 nan 8.210 nan 0.000 0.485 49 I N 7.419 127.903 120.570 -0.143 0.000 2.355 49 I HA 0.373 4.543 4.170 0.000 0.000 0.288 49 I C 0.007 176.091 176.117 -0.055 0.000 0.999 49 I CA -0.394 60.835 61.300 -0.118 0.000 1.163 49 I CB 1.425 39.365 38.000 -0.100 0.000 1.316 49 I HN 0.322 nan 8.210 nan 0.000 0.454 50 I N 5.810 126.360 120.570 -0.034 0.000 2.306 50 I HA 0.192 4.362 4.170 0.000 0.000 0.288 50 I C -0.128 175.987 176.117 -0.004 0.000 1.036 50 I CA -0.296 61.001 61.300 -0.005 0.000 1.221 50 I CB 0.871 38.887 38.000 0.027 0.000 1.385 50 I HN 0.520 nan 8.210 nan 0.000 0.472 51 N N 5.953 124.645 118.700 -0.014 0.000 2.609 51 N HA 0.213 4.954 4.740 0.000 0.000 0.234 51 N C -0.961 174.526 175.510 -0.037 0.000 1.001 51 N CA -0.413 52.628 53.050 -0.014 0.000 0.926 51 N CB 0.419 38.897 38.487 -0.015 0.000 1.130 51 N HN 0.340 nan 8.380 nan 0.000 0.510 52 N N 2.402 121.081 118.700 -0.034 0.000 2.439 52 N HA 0.143 4.884 4.740 0.000 0.000 0.249 52 N C 0.478 175.930 175.510 -0.096 0.000 1.003 52 N CA -0.137 52.820 53.050 -0.155 0.000 0.942 52 N CB 1.728 40.100 38.487 -0.191 0.000 1.115 52 N HN 0.599 nan 8.380 nan 0.000 0.505 53 K N 1.717 122.039 120.400 -0.130 0.000 2.306 53 K HA 0.217 4.537 4.320 0.000 0.000 0.200 53 K C -0.385 176.268 176.600 0.089 0.000 1.083 53 K CA 0.284 56.592 56.287 0.035 0.000 0.959 53 K CB 0.444 32.955 32.500 0.018 0.000 0.994 53 K HN 0.338 nan 8.250 nan 0.000 0.492 54 N N 0.911 119.554 118.700 -0.096 0.000 2.408 54 N HA 0.218 4.958 4.740 0.000 0.000 0.280 54 N C -1.295 174.123 175.510 -0.154 0.000 1.002 54 N CA -0.166 52.894 53.050 0.018 0.000 0.907 54 N CB 1.117 39.617 38.487 0.021 0.000 1.161 54 N HN -0.057 nan 8.380 nan 0.000 0.488 55 F N 0.117 120.141 119.950 0.123 0.000 2.507 55 F HA 0.313 4.840 4.527 0.000 0.000 0.327 55 F C 1.278 177.202 175.800 0.207 0.000 1.068 55 F CA -0.759 57.327 58.000 0.144 0.000 0.965 55 F CB 0.785 39.851 39.000 0.111 0.000 1.192 55 F HN 0.268 nan 8.300 nan 0.000 0.476 56 H N 1.223 120.412 119.070 0.197 0.000 3.001 56 H HA -0.040 4.516 4.556 0.000 0.000 0.334 56 H C 1.061 176.460 175.328 0.118 0.000 1.034 56 H CA -0.150 55.972 56.048 0.123 0.000 1.420 56 H CB 1.066 30.889 29.762 0.101 0.000 1.405 56 H HN 0.540 nan 8.280 nan 0.000 0.593 57 K N 2.053 122.558 120.400 0.175 0.000 2.089 57 K HA -0.222 4.098 4.320 0.000 0.000 0.210 57 K C 2.098 178.755 176.600 0.096 0.000 1.048 57 K CA 1.970 58.320 56.287 0.105 0.000 0.926 57 K CB -0.258 32.276 32.500 0.056 0.000 0.714 57 K HN 0.620 nan 8.250 nan 0.000 0.448 58 S N -0.897 114.872 115.700 0.115 0.000 2.440 58 S HA -0.170 4.300 4.470 0.000 0.000 0.238 58 S C 1.917 176.570 174.600 0.089 0.000 1.010 58 S CA 1.488 59.745 58.200 0.094 0.000 0.972 58 S CB -1.159 62.105 63.200 0.107 0.000 0.774 58 S HN 0.594 nan 8.310 nan 0.000 0.501 59 T N -2.296 112.327 114.554 0.116 0.000 3.055 59 T HA 0.363 4.713 4.350 0.000 0.000 0.265 59 T C 1.763 176.456 174.700 -0.011 0.000 1.111 59 T CA 0.854 63.001 62.100 0.079 0.000 1.118 59 T CB -0.849 68.094 68.868 0.126 0.000 0.909 59 T HN 1.238 nan 8.240 nan 0.000 0.501 60 G N 1.624 110.417 108.800 -0.011 0.000 2.155 60 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 60 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 60 G C 0.026 174.827 174.900 -0.166 0.000 0.983 60 G CA 0.414 45.474 45.100 -0.066 0.000 0.676 60 G HN 0.609 nan 8.290 nan 0.000 0.528 61 M N 1.765 121.235 119.600 -0.216 0.000 2.233 61 M HA 0.401 4.881 4.480 0.000 0.000 0.355 61 M C 1.150 177.302 176.300 -0.247 0.000 1.191 61 M CA -0.037 54.971 55.300 -0.486 0.000 1.101 61 M CB 1.139 33.226 32.600 -0.855 0.000 1.592 61 M HN 0.366 nan 8.290 nan 0.000 0.461 62 T N -0.250 114.167 114.554 -0.229 0.000 2.868 62 T HA 0.316 4.666 4.350 0.000 0.000 0.292 62 T C 0.416 175.235 174.700 0.198 0.000 1.028 62 T CA -1.037 61.074 62.100 0.018 0.000 1.059 62 T CB 0.722 69.600 68.868 0.018 0.000 0.991 62 T HN 0.726 nan 8.240 nan 0.000 0.531 63 S N 1.431 117.244 115.700 0.187 0.000 2.564 63 S HA 0.262 4.732 4.470 0.000 0.000 0.278 63 S C 0.104 174.796 174.600 0.152 0.000 1.333 63 S CA -0.989 57.351 58.200 0.233 0.000 1.048 63 S CB 0.141 63.431 63.200 0.149 0.000 0.900 63 S HN 0.729 nan 8.310 nan 0.000 0.505 64 R N 2.382 122.972 120.500 0.150 0.000 3.235 64 R HA 0.217 4.557 4.340 0.000 0.000 0.232 64 R C -0.265 176.054 176.300 0.032 0.000 1.475 64 R CA -0.142 55.975 56.100 0.028 0.000 1.405 64 R CB 0.055 30.338 30.300 -0.029 0.000 1.266 64 R HN 0.607 nan 8.270 nan 0.000 0.650 65 S N 0.660 116.379 115.700 0.031 0.000 2.563 65 S HA 0.151 4.621 4.470 0.000 0.000 0.294 65 S C 1.460 176.068 174.600 0.012 0.000 1.279 65 S CA 0.881 59.096 58.200 0.024 0.000 1.069 65 S CB 1.017 64.230 63.200 0.022 0.000 0.828 65 S HN 0.915 nan 8.310 nan 0.000 0.497 66 G N 2.309 111.116 108.800 0.012 0.000 2.194 66 G HA2 -0.300 3.660 3.960 0.000 0.000 0.236 66 G HA3 -0.300 3.660 3.960 0.000 0.000 0.236 66 G C 0.928 175.832 174.900 0.006 0.000 0.987 66 G CA 0.506 45.610 45.100 0.007 0.000 0.635 66 G HN 0.716 nan 8.290 nan 0.000 0.520 67 T N 0.175 114.733 114.554 0.007 0.000 2.962 67 T HA 0.006 4.356 4.350 0.000 0.000 0.270 67 T C 1.937 176.641 174.700 0.006 0.000 1.088 67 T CA 2.014 64.117 62.100 0.006 0.000 1.127 67 T CB -0.309 68.566 68.868 0.011 0.000 0.883 67 T HN 0.360 nan 8.240 nan 0.000 0.493 68 D N 0.555 120.959 120.400 0.007 0.000 2.178 68 D HA -0.030 4.610 4.640 0.000 0.000 0.202 68 D C 2.174 178.477 176.300 0.005 0.000 0.974 68 D CA 0.644 54.647 54.000 0.005 0.000 0.841 68 D CB -0.232 40.571 40.800 0.006 0.000 0.953 68 D HN 0.319 nan 8.370 nan 0.000 0.478 69 V N 1.455 121.372 119.914 0.006 0.000 2.343 69 V HA -0.215 3.905 4.120 0.000 0.000 0.247 69 V C 1.918 178.015 176.094 0.006 0.000 1.051 69 V CA 1.652 63.955 62.300 0.005 0.000 1.036 69 V CB -0.368 31.457 31.823 0.004 0.000 0.654 69 V HN 0.033 nan 8.190 nan 0.000 0.451 70 D N 0.461 120.865 120.400 0.006 0.000 2.097 70 D HA -0.115 4.525 4.640 0.000 0.000 0.195 70 D C 2.244 178.552 176.300 0.013 0.000 0.989 70 D CA 1.695 55.701 54.000 0.009 0.000 0.827 70 D CB -0.420 40.384 40.800 0.008 0.000 0.966 70 D HN 0.412 nan 8.370 nan 0.000 0.456 71 A N 0.862 123.687 122.820 0.008 0.000 1.908 71 A HA -0.078 4.242 4.320 0.000 0.000 0.218 71 A C 2.286 179.878 177.584 0.014 0.000 1.181 71 A CA 2.377 54.418 52.037 0.007 0.000 0.627 71 A CB -0.757 18.243 19.000 0.000 0.000 0.818 71 A HN 0.244 nan 8.150 nan 0.000 0.445 72 A N -0.090 122.737 122.820 0.012 0.000 1.898 72 A HA -0.178 4.142 4.320 0.000 0.000 0.216 72 A C 2.035 179.630 177.584 0.018 0.000 1.181 72 A CA 1.889 53.934 52.037 0.014 0.000 0.620 72 A CB -0.629 18.376 19.000 0.009 0.000 0.819 72 A HN 0.541 nan 8.150 nan 0.000 0.442 73 N N 0.277 118.986 118.700 0.015 0.000 2.120 73 N HA -0.092 4.648 4.740 0.000 0.000 0.188 73 N C 1.599 177.125 175.510 0.027 0.000 1.024 73 N CA 1.570 54.626 53.050 0.011 0.000 0.852 73 N CB -0.441 38.049 38.487 0.005 0.000 1.003 73 N HN 0.482 nan 8.380 nan 0.000 0.424 74 L N 0.353 121.610 121.223 0.057 0.000 2.056 74 L HA -0.075 4.265 4.340 0.000 0.000 0.207 74 L C 2.685 179.661 176.870 0.177 0.000 1.078 74 L CA 1.003 55.928 54.840 0.142 0.000 0.749 74 L CB -0.405 41.728 42.059 0.123 0.000 0.901 74 L HN 0.188 nan 8.230 nan 0.000 0.433 75 R N 0.320 120.875 120.500 0.092 0.000 2.083 75 R HA -0.259 4.082 4.340 0.000 0.000 0.237 75 R C 2.270 178.621 176.300 0.085 0.000 1.137 75 R CA 2.076 58.224 56.100 0.080 0.000 0.951 75 R CB -0.102 30.222 30.300 0.040 0.000 0.851 75 R HN 0.229 nan 8.270 nan 0.000 0.434 76 E N -0.356 119.874 120.200 0.050 0.000 2.072 76 E HA -0.108 4.242 4.350 0.000 0.000 0.191 76 E C 1.679 178.284 176.600 0.008 0.000 0.985 76 E CA 2.143 58.559 56.400 0.027 0.000 0.801 76 E CB -0.230 29.475 29.700 0.009 0.000 0.750 76 E HN 0.304 nan 8.360 nan 0.000 0.452 77 T N -0.127 114.412 114.554 -0.024 0.000 2.708 77 T HA -0.128 4.223 4.350 0.000 0.000 0.266 77 T C 1.379 175.952 174.700 -0.212 0.000 1.037 77 T CA 1.557 63.568 62.100 -0.149 0.000 1.146 77 T CB -0.473 68.246 68.868 -0.247 0.000 0.865 77 T HN 0.156 nan 8.240 nan 0.000 0.435 78 F N 1.000 120.931 119.950 -0.032 0.000 2.456 78 F HA 0.180 4.707 4.527 -0.000 0.000 0.298 78 F C 2.468 178.322 175.800 0.090 0.000 1.104 78 F CA 0.327 58.321 58.000 -0.009 0.000 1.435 78 F CB -0.255 38.661 39.000 -0.141 0.000 1.078 78 F HN -0.023 nan 8.300 nan 0.000 0.546 79 R N 0.618 121.228 120.500 0.183 0.000 2.081 79 R HA -0.148 4.192 4.340 0.000 0.000 0.235 79 R C 1.788 178.144 176.300 0.093 0.000 1.131 79 R CA 1.630 57.808 56.100 0.130 0.000 0.960 79 R CB -0.268 30.079 30.300 0.078 0.000 0.856 79 R HN 0.156 nan 8.270 nan 0.000 0.436 80 N N 0.645 119.376 118.700 0.050 0.000 2.453 80 N HA -0.093 4.647 4.740 0.000 0.000 0.183 80 N C 1.283 176.812 175.510 0.033 0.000 1.041 80 N CA 0.786 53.849 53.050 0.022 0.000 0.900 80 N CB 0.100 38.579 38.487 -0.013 0.000 0.961 80 N HN 0.334 nan 8.380 nan 0.000 0.443 81 L N 0.568 121.839 121.223 0.081 0.000 2.592 81 L HA 0.131 4.471 4.340 0.000 0.000 0.227 81 L C 0.098 177.048 176.870 0.133 0.000 1.127 81 L CA 0.046 54.965 54.840 0.132 0.000 0.884 81 L CB 0.059 42.249 42.059 0.217 0.000 1.065 81 L HN -0.071 nan 8.230 nan 0.000 0.457 82 K N -1.744 118.720 120.400 0.106 0.000 3.291 82 K HA -0.198 4.122 4.320 0.000 0.000 0.290 82 K C -0.759 175.820 176.600 -0.034 0.000 1.235 82 K CA 0.763 57.063 56.287 0.022 0.000 0.848 82 K CB -2.639 29.837 32.500 -0.040 0.000 1.295 82 K HN 0.204 nan 8.250 nan 0.000 0.497 83 Y N 1.210 121.555 120.300 0.076 0.000 2.307 83 Y HA 0.224 4.774 4.550 -0.000 0.000 0.324 83 Y C 1.269 177.189 175.900 0.033 0.000 1.238 83 Y CA -0.491 57.644 58.100 0.059 0.000 1.280 83 Y CB 0.862 39.371 38.460 0.082 0.000 1.248 83 Y HN 0.050 nan 8.280 nan 0.000 0.508 84 E N 2.530 122.820 120.200 0.149 0.000 1.932 84 E HA 0.270 4.621 4.350 0.000 0.000 0.275 84 E C -1.360 175.290 176.600 0.083 0.000 1.159 84 E CA -0.315 56.138 56.400 0.089 0.000 0.905 84 E CB 0.239 29.975 29.700 0.060 0.000 1.059 84 E HN 0.395 nan 8.360 nan 0.000 0.400 85 V N 5.672 125.629 119.914 0.071 0.000 2.530 85 V HA 0.269 4.389 4.120 0.000 0.000 0.282 85 V C 0.338 176.437 176.094 0.008 0.000 1.048 85 V CA -0.148 62.166 62.300 0.024 0.000 0.997 85 V CB 1.018 32.865 31.823 0.041 0.000 0.987 85 V HN 0.616 nan 8.190 nan 0.000 0.477 86 R N 4.001 124.491 120.500 -0.017 0.000 2.451 86 R HA 0.422 4.762 4.340 0.000 0.000 0.307 86 R C -0.749 175.538 176.300 -0.022 0.000 0.965 86 R CA -0.459 55.637 56.100 -0.006 0.000 0.865 86 R CB 1.398 31.704 30.300 0.010 0.000 1.174 86 R HN 0.682 nan 8.270 nan 0.000 0.455 87 N N 2.963 121.655 118.700 -0.014 0.000 2.438 87 N HA 0.252 4.992 4.740 0.000 0.000 0.282 87 N C -0.836 174.668 175.510 -0.011 0.000 1.037 87 N CA -0.442 52.597 53.050 -0.017 0.000 0.942 87 N CB 1.510 39.990 38.487 -0.011 0.000 1.136 87 N HN 0.116 nan 8.380 nan 0.000 0.481 88 K N 2.191 122.584 120.400 -0.013 0.000 2.345 88 K HA 0.408 4.728 4.320 0.000 0.000 0.255 88 K C -0.799 175.791 176.600 -0.016 0.000 0.934 88 K CA -0.681 55.601 56.287 -0.009 0.000 0.801 88 K CB 1.673 34.173 32.500 -0.000 0.000 1.137 88 K HN 0.492 nan 8.250 nan 0.000 0.424 89 N N 1.962 120.650 118.700 -0.020 0.000 2.361 89 N HA 0.169 4.909 4.740 0.000 0.000 0.302 89 N C -1.041 174.440 175.510 -0.050 0.000 1.074 89 N CA -0.415 52.615 53.050 -0.033 0.000 0.850 89 N CB 1.171 39.642 38.487 -0.026 0.000 1.228 89 N HN 0.441 nan 8.380 nan 0.000 0.491 90 D N 0.915 121.260 120.400 -0.091 0.000 2.890 90 D HA -0.178 4.462 4.640 0.000 0.000 0.226 90 D C -0.442 175.800 176.300 -0.097 0.000 1.207 90 D CA 0.854 54.770 54.000 -0.141 0.000 0.764 90 D CB -0.811 39.922 40.800 -0.111 0.000 0.948 90 D HN 0.399 nan 8.370 nan 0.000 0.404 91 L N 0.490 121.662 121.223 -0.086 0.000 2.325 91 L HA 0.352 4.692 4.340 0.000 0.000 0.279 91 L C 1.653 178.488 176.870 -0.058 0.000 1.054 91 L CA -0.739 54.074 54.840 -0.044 0.000 0.804 91 L CB 1.349 43.401 42.059 -0.013 0.000 1.200 91 L HN 0.148 nan 8.230 nan 0.000 0.436 92 T N -1.248 113.281 114.554 -0.041 0.000 2.766 92 T HA 0.137 4.487 4.350 0.000 0.000 0.295 92 T C 1.293 175.983 174.700 -0.016 0.000 1.024 92 T CA -0.579 61.484 62.100 -0.061 0.000 1.018 92 T CB 0.759 69.607 68.868 -0.033 0.000 1.002 92 T HN 0.777 nan 8.240 nan 0.000 0.532 93 R N 0.661 121.155 120.500 -0.011 0.000 2.105 93 R HA -0.147 4.193 4.340 0.000 0.000 0.239 93 R C 1.634 177.948 176.300 0.023 0.000 1.135 93 R CA 1.663 57.770 56.100 0.011 0.000 0.967 93 R CB -0.646 29.652 30.300 -0.002 0.000 0.861 93 R HN 0.657 nan 8.270 nan 0.000 0.442 94 E N 1.322 121.532 120.200 0.018 0.000 2.077 94 E HA -0.138 4.212 4.350 0.000 0.000 0.193 94 E C 1.897 178.512 176.600 0.025 0.000 0.989 94 E CA 1.713 58.129 56.400 0.026 0.000 0.800 94 E CB -0.077 29.637 29.700 0.023 0.000 0.746 94 E HN 0.554 nan 8.360 nan 0.000 0.452 95 E N 0.101 120.312 120.200 0.019 0.000 2.150 95 E HA -0.119 4.231 4.350 0.000 0.000 0.193 95 E C 2.070 178.685 176.600 0.024 0.000 0.985 95 E CA 0.646 57.055 56.400 0.015 0.000 0.814 95 E CB -0.101 29.606 29.700 0.011 0.000 0.752 95 E HN 0.274 nan 8.360 nan 0.000 0.466 96 I N 0.614 121.207 120.570 0.039 0.000 2.179 96 I HA -0.255 3.915 4.170 0.000 0.000 0.242 96 I C 2.326 178.495 176.117 0.087 0.000 1.088 96 I CA 0.872 62.212 61.300 0.067 0.000 1.357 96 I CB -0.194 37.853 38.000 0.079 0.000 1.051 96 I HN -0.002 nan 8.210 nan 0.000 0.409 97 V N 0.664 120.636 119.914 0.095 0.000 2.343 97 V HA -0.294 3.826 4.120 0.000 0.000 0.247 97 V C 2.473 178.564 176.094 -0.005 0.000 1.051 97 V CA 2.056 64.442 62.300 0.142 0.000 1.036 97 V CB -0.674 31.249 31.823 0.167 0.000 0.654 97 V HN 0.491 nan 8.190 nan 0.000 0.451 98 E N -0.054 120.135 120.200 -0.018 0.000 2.051 98 E HA -0.262 4.089 4.350 0.000 0.000 0.192 98 E C 2.221 178.753 176.600 -0.112 0.000 0.991 98 E CA 1.571 57.927 56.400 -0.074 0.000 0.799 98 E CB -0.122 29.559 29.700 -0.032 0.000 0.748 98 E HN 0.445 nan 8.360 nan 0.000 0.449 99 L N 0.705 121.898 121.223 -0.049 0.000 2.012 99 L HA -0.210 4.130 4.340 0.000 0.000 0.210 99 L C 2.316 179.161 176.870 -0.041 0.000 1.073 99 L CA 1.765 56.591 54.840 -0.023 0.000 0.748 99 L CB -0.417 41.660 42.059 0.030 0.000 0.891 99 L HN 0.217 nan 8.230 nan 0.000 0.431 100 M N -0.719 118.858 119.600 -0.039 0.000 2.117 100 M HA -0.192 4.288 4.480 0.000 0.000 0.262 100 M C 2.455 178.422 176.300 -0.554 0.000 1.065 100 M CA 1.645 56.930 55.300 -0.025 0.000 1.114 100 M CB -1.321 31.410 32.600 0.219 0.000 1.361 100 M HN 0.370 nan 8.290 nan 0.000 0.408 101 R N 0.550 120.453 120.500 -0.994 0.000 2.070 101 R HA -0.181 4.159 4.340 0.000 0.000 0.233 101 R C 1.602 177.573 176.300 -0.548 0.000 1.137 101 R CA 2.012 57.375 56.100 -1.228 0.000 0.945 101 R CB -0.144 29.616 30.300 -0.899 0.000 0.845 101 R HN 0.244 nan 8.270 nan 0.000 0.430 102 D N 0.002 120.209 120.400 -0.321 0.000 2.123 102 D HA -0.139 4.501 4.640 0.000 0.000 0.196 102 D C 1.970 178.195 176.300 -0.124 0.000 0.992 102 D CA 1.277 55.172 54.000 -0.175 0.000 0.833 102 D CB -0.241 40.496 40.800 -0.105 0.000 0.954 102 D HN 0.106 nan 8.370 nan 0.000 0.455 103 V N 1.267 121.136 119.914 -0.076 0.000 2.343 103 V HA -0.223 3.897 4.120 0.000 0.000 0.247 103 V C 2.518 178.650 176.094 0.062 0.000 1.051 103 V CA 1.967 64.302 62.300 0.058 0.000 1.036 103 V CB -0.698 31.259 31.823 0.223 0.000 0.654 103 V HN 0.287 nan 8.190 nan 0.000 0.451 104 S N -0.280 115.273 115.700 -0.245 0.000 2.474 104 S HA -0.144 4.326 4.470 0.000 0.000 0.235 104 S C 1.674 176.166 174.600 -0.179 0.000 0.997 104 S CA 1.019 58.940 58.200 -0.465 0.000 0.949 104 S CB -0.377 62.215 63.200 -1.014 0.000 0.766 104 S HN 0.655 nan 8.310 nan 0.000 0.517 105 K N 0.841 121.157 120.400 -0.140 0.000 2.404 105 K HA 0.245 4.565 4.320 0.000 0.000 0.194 105 K C 0.296 176.864 176.600 -0.054 0.000 1.023 105 K CA 0.024 56.258 56.287 -0.089 0.000 1.094 105 K CB 0.262 32.697 32.500 -0.109 0.000 0.841 105 K HN 0.565 nan 8.250 nan 0.000 0.523 106 E N 1.261 121.431 120.200 -0.049 0.000 2.371 106 E HA -0.005 4.345 4.350 0.000 0.000 0.257 106 E C -0.568 175.935 176.600 -0.162 0.000 1.134 106 E CA -0.301 56.007 56.400 -0.153 0.000 0.919 106 E CB 0.618 30.142 29.700 -0.294 0.000 1.025 106 E HN -0.049 nan 8.360 nan 0.000 0.438 107 D N 0.890 121.180 120.400 -0.183 0.000 2.365 107 D HA 0.028 4.668 4.640 0.000 0.000 0.237 107 D C -0.120 176.072 176.300 -0.180 0.000 1.190 107 D CA 0.032 53.969 54.000 -0.105 0.000 0.867 107 D CB 0.214 40.976 40.800 -0.062 0.000 1.050 107 D HN 0.438 nan 8.370 nan 0.000 0.491 108 H N 2.267 121.319 119.070 -0.030 0.000 2.517 108 H HA 0.086 4.642 4.556 0.000 0.000 0.282 108 H C 1.495 176.775 175.328 -0.080 0.000 1.023 108 H CA -0.113 55.910 56.048 -0.041 0.000 1.169 108 H CB 0.576 30.315 29.762 -0.037 0.000 1.454 108 H HN 0.314 nan 8.280 nan 0.000 0.556 109 S N 1.048 116.766 115.700 0.030 0.000 2.380 109 S HA -0.162 4.308 4.470 0.000 0.000 0.229 109 S C 1.754 176.353 174.600 -0.000 0.000 1.043 109 S CA 1.393 59.602 58.200 0.014 0.000 1.038 109 S CB -0.006 63.219 63.200 0.043 0.000 0.872 109 S HN 0.492 nan 8.310 nan 0.000 0.456 110 K N 0.538 120.953 120.400 0.025 0.000 2.437 110 K HA 0.165 4.485 4.320 0.000 0.000 0.198 110 K C 0.048 176.666 176.600 0.029 0.000 1.024 110 K CA 0.101 56.447 56.287 0.098 0.000 1.148 110 K CB 0.286 32.836 32.500 0.084 0.000 0.860 110 K HN 0.203 nan 8.250 nan 0.000 0.515 111 R N -0.136 120.290 120.500 -0.124 0.000 2.460 111 R HA 0.219 4.559 4.340 0.000 0.000 0.303 111 R C 0.579 176.655 176.300 -0.373 0.000 0.968 111 R CA -0.302 55.724 56.100 -0.124 0.000 0.889 111 R CB 1.582 31.898 30.300 0.028 0.000 1.123 111 R HN -0.071 nan 8.270 nan 0.000 0.455 112 S N 0.347 115.929 115.700 -0.196 0.000 2.414 112 S HA -0.055 4.415 4.470 0.000 0.000 0.227 112 S C 0.663 175.198 174.600 -0.110 0.000 1.022 112 S CA 0.934 59.051 58.200 -0.139 0.000 0.958 112 S CB 0.094 63.358 63.200 0.106 0.000 0.797 112 S HN 0.797 nan 8.310 nan 0.000 0.493 113 S N -0.445 115.228 115.700 -0.045 0.000 2.757 113 S HA 0.727 5.197 4.470 0.000 0.000 0.285 113 S C -1.655 173.019 174.600 0.124 0.000 1.196 113 S CA -0.933 57.272 58.200 0.008 0.000 0.856 113 S CB 1.331 64.558 63.200 0.046 0.000 1.212 113 S HN 0.141 nan 8.310 nan 0.000 0.516 114 F N 0.497 120.375 119.950 -0.121 0.000 2.581 114 F HA 0.776 5.303 4.527 -0.000 0.000 0.311 114 F C -1.784 173.788 175.800 -0.380 0.000 1.113 114 F CA -0.625 57.242 58.000 -0.222 0.000 0.935 114 F CB 1.907 40.675 39.000 -0.386 0.000 1.232 114 F HN 0.609 nan 8.300 nan 0.000 0.445 115 V N 4.944 124.001 119.914 -1.429 0.000 2.638 115 V HA 0.517 4.637 4.120 0.000 0.000 0.306 115 V C -1.153 173.957 176.094 -1.639 0.000 1.052 115 V CA -0.883 60.593 62.300 -1.373 0.000 0.885 115 V CB 1.694 32.803 31.823 -1.189 0.000 0.999 115 V HN 1.009 nan 8.190 nan 0.000 0.424 116 C N 5.742 124.232 119.300 -1.351 0.000 2.431 116 C HA 0.843 5.303 4.460 0.000 0.000 0.321 116 C C -0.707 173.970 174.990 -0.522 0.000 1.202 116 C CA -0.181 58.307 59.018 -0.883 0.000 1.398 116 C CB 0.742 28.039 27.740 -0.737 0.000 2.047 116 C HN 0.722 nan 8.230 nan 0.000 0.465 117 V N 7.268 126.967 119.914 -0.358 0.000 2.448 117 V HA 0.519 4.639 4.120 0.000 0.000 0.295 117 V C -0.316 175.729 176.094 -0.081 0.000 1.025 117 V CA -0.387 61.788 62.300 -0.208 0.000 0.859 117 V CB 1.558 33.247 31.823 -0.224 0.000 0.988 117 V HN 0.777 nan 8.190 nan 0.000 0.431 118 L N 6.169 127.387 121.223 -0.009 0.000 2.319 118 L HA 0.606 4.946 4.340 0.000 0.000 0.281 118 L C -0.836 176.059 176.870 0.042 0.000 1.005 118 L CA -0.352 54.512 54.840 0.040 0.000 0.828 118 L CB 1.470 43.582 42.059 0.089 0.000 1.227 118 L HN 0.443 nan 8.230 nan 0.000 0.415 119 L N 3.285 124.533 121.223 0.042 0.000 2.318 119 L HA 0.706 5.046 4.340 0.000 0.000 0.277 119 L C -0.090 176.828 176.870 0.080 0.000 1.008 119 L CA -0.022 54.844 54.840 0.042 0.000 0.846 119 L CB 1.543 43.614 42.059 0.020 0.000 1.220 119 L HN 0.669 nan 8.230 nan 0.000 0.423 120 S N 0.260 116.019 115.700 0.099 0.000 2.669 120 S HA 0.411 4.881 4.470 0.000 0.000 0.266 120 S C -1.208 173.444 174.600 0.087 0.000 1.149 120 S CA -0.722 57.591 58.200 0.188 0.000 0.842 120 S CB 1.100 64.494 63.200 0.323 0.000 1.160 120 S HN 0.589 nan 8.310 nan 0.000 0.487 121 H N 0.082 119.236 119.070 0.140 0.000 2.607 121 H HA 0.600 5.156 4.556 0.000 0.000 0.367 121 H C 0.611 176.060 175.328 0.202 0.000 1.181 121 H CA 0.918 56.922 56.048 -0.074 0.000 1.402 121 H CB 0.991 30.415 29.762 -0.563 0.000 1.474 121 H HN 0.897 nan 8.280 nan 0.000 0.596 122 G N 0.468 109.457 108.800 0.314 0.000 2.559 122 G HA2 0.379 4.339 3.960 0.000 0.000 0.291 122 G HA3 0.379 4.339 3.960 0.000 0.000 0.291 122 G C -1.299 173.769 174.900 0.280 0.000 1.424 122 G CA -0.589 44.751 45.100 0.400 0.000 0.786 122 G HN 0.427 nan 8.290 nan 0.000 0.485 123 E N -0.619 119.721 120.200 0.233 0.000 2.458 123 E HA 0.376 4.726 4.350 0.000 0.000 0.278 123 E C -0.998 175.652 176.600 0.084 0.000 1.004 123 E CA -0.985 55.501 56.400 0.145 0.000 0.823 123 E CB 1.970 31.769 29.700 0.166 0.000 1.396 123 E HN 0.501 nan 8.360 nan 0.000 0.463 124 E N 0.113 120.345 120.200 0.053 0.000 2.606 124 E HA 0.206 4.556 4.350 0.000 0.000 0.248 124 E C 0.844 177.453 176.600 0.015 0.000 1.005 124 E CA 1.579 57.997 56.400 0.030 0.000 0.946 124 E CB -0.383 29.329 29.700 0.020 0.000 0.928 124 E HN 0.713 nan 8.360 nan 0.000 0.494 125 G N 3.895 112.699 108.800 0.008 0.000 2.168 125 G HA2 -0.274 3.686 3.960 0.000 0.000 0.263 125 G HA3 -0.274 3.686 3.960 0.000 0.000 0.263 125 G C 0.240 175.126 174.900 -0.025 0.000 0.977 125 G CA 0.411 45.503 45.100 -0.013 0.000 0.659 125 G HN 0.501 nan 8.290 nan 0.000 0.533 126 I N -0.364 120.200 120.570 -0.009 0.000 2.647 126 I HA 0.707 4.877 4.170 0.000 0.000 0.295 126 I C -0.679 175.441 176.117 0.006 0.000 1.078 126 I CA -1.304 59.965 61.300 -0.051 0.000 1.048 126 I CB 2.034 39.963 38.000 -0.118 0.000 1.239 126 I HN 0.030 nan 8.210 nan 0.000 0.421 127 I N 4.532 125.085 120.570 -0.028 0.000 2.545 127 I HA 0.485 4.655 4.170 0.000 0.000 0.292 127 I C -1.356 174.785 176.117 0.040 0.000 1.040 127 I CA -0.266 61.090 61.300 0.094 0.000 1.068 127 I CB 1.634 39.695 38.000 0.101 0.000 1.251 127 I HN 0.201 nan 8.210 nan 0.000 0.424 128 F N 5.140 125.183 119.950 0.156 0.000 2.404 128 F HA 0.655 5.182 4.527 -0.000 0.000 0.345 128 F C 1.103 177.051 175.800 0.247 0.000 1.110 128 F CA 0.027 58.151 58.000 0.207 0.000 1.130 128 F CB 1.359 40.515 39.000 0.259 0.000 1.129 128 F HN 0.540 nan 8.300 nan 0.000 0.500 129 G N 0.335 109.304 108.800 0.280 0.000 2.557 129 G HA2 0.332 4.292 3.960 0.000 0.000 0.292 129 G HA3 0.332 4.292 3.960 0.000 0.000 0.292 129 G C 0.817 175.832 174.900 0.192 0.000 1.237 129 G CA -0.073 45.117 45.100 0.149 0.000 0.978 129 G HN 0.692 nan 8.290 nan 0.000 0.498 130 T N -1.882 112.624 114.554 -0.079 0.000 3.007 130 T HA -0.127 4.223 4.350 0.000 0.000 0.270 130 T C 1.324 175.883 174.700 -0.235 0.000 1.107 130 T CA 1.421 63.387 62.100 -0.223 0.000 1.118 130 T CB -0.132 68.522 68.868 -0.358 0.000 0.889 130 T HN 0.576 nan 8.240 nan 0.000 0.506 131 N N 0.894 119.443 118.700 -0.252 0.000 2.170 131 N HA 0.386 5.126 4.740 0.000 0.000 0.222 131 N C 0.502 176.036 175.510 0.041 0.000 1.218 131 N CA 0.139 53.058 53.050 -0.219 0.000 0.889 131 N CB 0.869 39.169 38.487 -0.311 0.000 1.083 131 N HN 0.625 nan 8.380 nan 0.000 0.520 132 G N 0.476 109.364 108.800 0.147 0.000 2.339 132 G HA2 0.208 4.168 3.960 0.000 0.000 0.302 132 G HA3 0.208 4.168 3.960 0.000 0.000 0.302 132 G C -3.592 171.299 174.900 -0.016 0.000 1.425 132 G CA -0.897 44.286 45.100 0.139 0.000 0.899 132 G HN -0.006 nan 8.290 nan 0.000 0.619 133 P HA 0.556 nan 4.420 nan 0.000 0.276 133 P C -0.659 176.456 177.300 -0.308 0.000 1.244 133 P CA -0.320 62.347 63.100 -0.721 0.000 0.801 133 P CB 1.914 33.028 31.700 -0.976 0.000 1.006 134 V N 1.541 121.301 119.914 -0.257 0.000 2.686 134 V HA 0.194 4.314 4.120 0.000 0.000 0.306 134 V C -0.311 175.717 176.094 -0.110 0.000 1.065 134 V CA -0.638 61.592 62.300 -0.117 0.000 0.894 134 V CB 1.830 33.634 31.823 -0.033 0.000 1.004 134 V HN 0.436 nan 8.190 nan 0.000 0.424 135 D N 2.933 123.280 120.400 -0.088 0.000 2.425 135 D HA 0.241 4.881 4.640 0.000 0.000 0.247 135 D C 1.213 177.476 176.300 -0.062 0.000 1.147 135 D CA 0.097 54.049 54.000 -0.081 0.000 0.879 135 D CB 1.563 42.314 40.800 -0.081 0.000 1.179 135 D HN 0.386 nan 8.370 nan 0.000 0.456 136 L N 2.322 123.510 121.223 -0.059 0.000 2.083 136 L HA -0.216 4.124 4.340 0.000 0.000 0.209 136 L C 2.185 178.992 176.870 -0.105 0.000 1.083 136 L CA 1.048 55.851 54.840 -0.061 0.000 0.752 136 L CB -0.258 41.764 42.059 -0.060 0.000 0.899 136 L HN 0.291 nan 8.230 nan 0.000 0.433 137 K N 0.841 121.176 120.400 -0.107 0.000 2.152 137 K HA -0.222 4.098 4.320 0.000 0.000 0.206 137 K C 2.061 178.565 176.600 -0.160 0.000 1.048 137 K CA 1.459 57.668 56.287 -0.130 0.000 0.933 137 K CB -0.108 32.328 32.500 -0.108 0.000 0.721 137 K HN 0.094 nan 8.250 nan 0.000 0.447 138 K N 0.018 120.329 120.400 -0.148 0.000 2.097 138 K HA -0.062 4.258 4.320 0.000 0.000 0.205 138 K C 1.927 178.382 176.600 -0.242 0.000 1.050 138 K CA 1.416 57.571 56.287 -0.221 0.000 0.938 138 K CB -0.084 32.334 32.500 -0.137 0.000 0.718 138 K HN 0.129 nan 8.250 nan 0.000 0.442 139 I N 0.960 121.518 120.570 -0.020 0.000 2.202 139 I HA -0.253 3.917 4.170 0.000 0.000 0.242 139 I C 2.420 178.685 176.117 0.248 0.000 1.091 139 I CA 1.723 63.158 61.300 0.224 0.000 1.368 139 I CB -0.545 37.584 38.000 0.214 0.000 1.058 139 I HN 0.378 nan 8.210 nan 0.000 0.410 140 T N -1.759 112.761 114.554 -0.057 0.000 2.915 140 T HA -0.080 4.270 4.350 0.000 0.000 0.269 140 T C 1.684 176.398 174.700 0.023 0.000 1.071 140 T CA 0.971 62.982 62.100 -0.148 0.000 1.132 140 T CB -0.459 68.114 68.868 -0.490 0.000 0.878 140 T HN 0.180 nan 8.240 nan 0.000 0.479 141 N N 1.158 119.778 118.700 -0.133 0.000 2.205 141 N HA -0.016 4.724 4.740 0.000 0.000 0.186 141 N C 1.255 176.659 175.510 -0.178 0.000 1.015 141 N CA 0.844 53.780 53.050 -0.190 0.000 0.862 141 N CB -0.662 37.637 38.487 -0.314 0.000 0.986 141 N HN 0.422 nan 8.380 nan 0.000 0.429 142 F N -0.276 119.601 119.950 -0.122 0.000 2.250 142 F HA -0.072 4.455 4.527 0.001 0.000 0.301 142 F C 1.325 176.785 175.800 -0.568 0.000 1.077 142 F CA 0.730 58.504 58.000 -0.376 0.000 1.348 142 F CB -0.532 38.126 39.000 -0.570 0.000 1.040 142 F HN -0.014 nan 8.300 nan 0.000 0.509 143 F N -0.661 119.359 119.950 0.117 0.000 2.641 143 F HA 0.227 4.754 4.527 -0.000 0.000 0.302 143 F C 1.098 176.907 175.800 0.014 0.000 1.098 143 F CA -0.588 57.431 58.000 0.031 0.000 1.318 143 F CB -0.513 38.538 39.000 0.086 0.000 1.035 143 F HN -0.382 nan 8.300 nan 0.000 0.551 144 R N 0.184 120.740 120.500 0.094 0.000 2.758 144 R HA 0.021 4.361 4.340 0.000 0.000 0.263 144 R C 1.804 178.132 176.300 0.047 0.000 1.010 144 R CA 0.526 56.658 56.100 0.054 0.000 1.114 144 R CB 0.132 30.432 30.300 -0.000 0.000 0.985 144 R HN 0.369 nan 8.270 nan 0.000 0.439 145 G N 1.504 110.332 108.800 0.047 0.000 2.485 145 G HA2 -0.296 3.664 3.960 0.000 0.000 0.221 145 G HA3 -0.296 3.664 3.960 0.000 0.000 0.221 145 G C 0.785 175.700 174.900 0.025 0.000 1.115 145 G CA 1.194 46.319 45.100 0.042 0.000 0.751 145 G HN 0.820 nan 8.290 nan 0.000 0.567 146 D N -0.506 119.902 120.400 0.013 0.000 2.367 146 D HA 0.035 4.675 4.640 0.000 0.000 0.207 146 D C 2.145 178.442 176.300 -0.005 0.000 1.034 146 D CA 0.012 54.015 54.000 0.005 0.000 0.861 146 D CB -0.275 40.525 40.800 0.000 0.000 0.943 146 D HN 0.328 nan 8.370 nan 0.000 0.515 147 R N -0.771 119.722 120.500 -0.012 0.000 2.282 147 R HA 0.240 4.580 4.340 0.000 0.000 0.195 147 R C 0.123 176.397 176.300 -0.043 0.000 0.909 147 R CA 0.091 56.176 56.100 -0.026 0.000 1.039 147 R CB 0.644 30.922 30.300 -0.035 0.000 1.015 147 R HN 0.100 nan 8.270 nan 0.000 0.513 148 C N 2.094 121.372 119.300 -0.037 0.000 3.002 148 C HA 0.368 4.828 4.460 0.000 0.000 0.248 148 C C 1.239 176.224 174.990 -0.008 0.000 1.153 148 C CA -0.841 58.148 59.018 -0.048 0.000 1.502 148 C CB 0.098 27.779 27.740 -0.098 0.000 1.805 148 C HN 0.337 nan 8.230 nan 0.000 0.450 149 R N 1.737 122.239 120.500 0.004 0.000 2.152 149 R HA -0.071 4.269 4.340 0.000 0.000 0.232 149 R C 2.120 178.435 176.300 0.025 0.000 1.117 149 R CA 1.593 57.703 56.100 0.017 0.000 0.981 149 R CB -0.665 29.645 30.300 0.017 0.000 0.870 149 R HN 0.843 nan 8.270 nan 0.000 0.451 150 S N -0.228 115.493 115.700 0.035 0.000 2.607 150 S HA 0.080 4.550 4.470 0.000 0.000 0.224 150 S C 1.658 176.268 174.600 0.017 0.000 0.969 150 S CA 0.352 58.581 58.200 0.049 0.000 0.927 150 S CB -0.056 63.204 63.200 0.101 0.000 0.772 150 S HN 0.224 nan 8.310 nan 0.000 0.533 151 L N 0.890 122.104 121.223 -0.016 0.000 2.858 151 L HA 0.228 4.568 4.340 0.000 0.000 0.251 151 L C 0.012 176.879 176.870 -0.005 0.000 1.149 151 L CA -0.157 54.652 54.840 -0.053 0.000 0.955 151 L CB 0.248 42.237 42.059 -0.117 0.000 1.289 151 L HN 0.154 nan 8.230 nan 0.000 0.542 152 T N 0.585 115.151 114.554 0.020 0.000 2.908 152 T HA 0.245 4.595 4.350 0.000 0.000 0.301 152 T C 1.239 175.977 174.700 0.065 0.000 1.019 152 T CA 1.091 63.218 62.100 0.045 0.000 1.152 152 T CB 0.894 69.789 68.868 0.045 0.000 0.966 152 T HN 0.559 nan 8.240 nan 0.000 0.540 153 G N 2.842 111.698 108.800 0.094 0.000 2.179 153 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 153 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 153 G C 0.032 175.038 174.900 0.176 0.000 0.977 153 G CA 0.190 45.381 45.100 0.151 0.000 0.641 153 G HN 0.670 nan 8.290 nan 0.000 0.533 154 K N 1.302 121.731 120.400 0.048 0.000 2.203 154 K HA 0.533 4.854 4.320 0.000 0.000 0.251 154 K C -2.519 173.940 176.600 -0.236 0.000 0.944 154 K CA -2.084 54.148 56.287 -0.092 0.000 0.829 154 K CB 2.378 34.817 32.500 -0.102 0.000 1.125 154 K HN 0.016 nan 8.250 nan 0.000 0.430 155 P HA 0.053 nan 4.420 nan 0.000 0.271 155 P C -1.306 175.890 177.300 -0.173 0.000 1.220 155 P CA -0.087 62.732 63.100 -0.467 0.000 0.768 155 P CB 0.532 31.811 31.700 -0.702 0.000 0.848 156 K N 3.762 124.127 120.400 -0.059 0.000 2.449 156 K HA 0.450 4.770 4.320 0.000 0.000 0.257 156 K C -0.366 176.225 176.600 -0.016 0.000 0.989 156 K CA -0.513 55.782 56.287 0.014 0.000 0.916 156 K CB 1.111 33.729 32.500 0.196 0.000 1.136 156 K HN 0.428 nan 8.250 nan 0.000 0.439 157 L N 3.891 124.950 121.223 -0.274 0.000 2.296 157 L HA 0.526 4.866 4.340 0.000 0.000 0.286 157 L C -0.758 175.777 176.870 -0.557 0.000 1.023 157 L CA -0.802 53.879 54.840 -0.265 0.000 0.812 157 L CB 0.432 42.336 42.059 -0.259 0.000 1.223 157 L HN 0.405 nan 8.230 nan 0.000 0.421 158 F N 3.808 123.673 119.950 -0.143 0.000 2.427 158 F HA 0.516 5.043 4.527 0.001 0.000 0.348 158 F C 0.122 175.862 175.800 -0.100 0.000 1.125 158 F CA -0.428 57.491 58.000 -0.136 0.000 0.989 158 F CB 1.517 40.475 39.000 -0.069 0.000 1.165 158 F HN 0.249 nan 8.300 nan 0.000 0.442 159 I N 5.403 125.954 120.570 -0.032 0.000 2.330 159 I HA 0.396 4.566 4.170 0.000 0.000 0.289 159 I C -0.578 175.551 176.117 0.019 0.000 1.001 159 I CA -0.384 60.908 61.300 -0.014 0.000 1.193 159 I CB 1.127 39.088 38.000 -0.065 0.000 1.345 159 I HN 0.422 nan 8.210 nan 0.000 0.461 160 I N 6.160 126.758 120.570 0.046 0.000 2.382 160 I HA 0.228 4.398 4.170 0.000 0.000 0.285 160 I C -0.376 175.767 176.117 0.042 0.000 1.007 160 I CA -0.690 60.642 61.300 0.053 0.000 1.142 160 I CB 1.577 39.619 38.000 0.069 0.000 1.289 160 I HN 0.480 nan 8.210 nan 0.000 0.453 161 Q N 6.567 126.389 119.800 0.038 0.000 2.465 161 Q HA 0.785 5.125 4.340 0.000 0.000 0.237 161 Q C -1.187 174.836 176.000 0.038 0.000 1.051 161 Q CA -0.357 55.464 55.803 0.030 0.000 0.874 161 Q CB 1.189 29.938 28.738 0.019 0.000 1.207 161 Q HN 0.786 nan 8.270 nan 0.000 0.508 162 A N 2.143 124.989 122.820 0.044 0.000 2.583 162 A HA 0.506 4.826 4.320 0.000 0.000 0.292 162 A C -0.868 176.752 177.584 0.060 0.000 1.045 162 A CA -0.761 51.312 52.037 0.060 0.000 0.672 162 A CB 0.429 19.490 19.000 0.102 0.000 1.283 162 A HN 0.641 nan 8.150 nan 0.000 0.419 163 C N 0.324 119.665 119.300 0.068 0.000 2.689 163 C HA 0.445 4.905 4.460 0.000 0.000 0.409 163 C C 1.561 176.592 174.990 0.068 0.000 1.293 163 C CA 0.063 59.116 59.018 0.059 0.000 2.136 163 C CB -0.137 27.636 27.740 0.055 0.000 2.719 163 C HN 0.800 nan 8.230 nan 0.000 0.644 164 R N 1.008 121.538 120.500 0.050 0.000 2.629 164 R HA 0.417 4.757 4.340 0.000 0.000 0.408 164 R C 0.489 176.812 176.300 0.038 0.000 1.057 164 R CA 0.339 56.467 56.100 0.046 0.000 1.119 164 R CB 0.562 30.882 30.300 0.034 0.000 1.403 164 R HN 1.025 nan 8.270 nan 0.000 0.576 165 G N -0.089 108.734 108.800 0.039 0.000 2.350 165 G HA2 -0.123 3.837 3.960 0.000 0.000 0.276 165 G HA3 -0.123 3.837 3.960 0.000 0.000 0.276 165 G C -0.092 174.820 174.900 0.020 0.000 1.313 165 G CA -0.101 45.017 45.100 0.029 0.000 0.903 165 G HN -0.012 nan 8.290 nan 0.000 0.490 166 T N -1.717 112.844 114.554 0.012 0.000 3.200 166 T HA 0.471 4.821 4.350 0.000 0.000 0.284 166 T C 0.204 174.907 174.700 0.004 0.000 1.009 166 T CA 0.228 62.331 62.100 0.005 0.000 0.907 166 T CB 0.351 69.219 68.868 -0.001 0.000 1.120 166 T HN 0.494 nan 8.240 nan 0.000 0.534 167 E N 1.292 121.496 120.200 0.007 0.000 2.343 167 E HA 0.526 4.877 4.350 0.000 0.000 0.269 167 E C -0.773 175.830 176.600 0.005 0.000 1.047 167 E CA -0.457 55.946 56.400 0.005 0.000 0.874 167 E CB 1.232 30.936 29.700 0.006 0.000 1.033 167 E HN 0.378 nan 8.360 nan 0.000 0.409 168 L N 1.959 123.184 121.223 0.003 0.000 2.346 168 L HA 0.286 4.627 4.340 0.000 0.000 0.276 168 L C -0.244 176.628 176.870 0.003 0.000 1.006 168 L CA -0.817 54.025 54.840 0.003 0.000 0.817 168 L CB 1.671 43.731 42.059 0.001 0.000 1.272 168 L HN 0.445 nan 8.230 nan 0.000 0.421 169 D N 1.719 122.121 120.400 0.004 0.000 2.347 169 D HA 0.100 4.740 4.640 0.000 0.000 0.235 169 D C 0.934 177.235 176.300 0.003 0.000 1.149 169 D CA -0.445 53.557 54.000 0.004 0.000 0.850 169 D CB 1.539 42.341 40.800 0.005 0.000 1.061 169 D HN 0.746 nan 8.370 nan 0.000 0.487 170 C N 2.744 122.045 119.300 0.002 0.000 2.437 170 C HA 0.403 4.863 4.460 0.000 0.000 0.283 170 C C 1.354 176.345 174.990 0.002 0.000 1.424 170 C CA 0.234 59.253 59.018 0.002 0.000 1.782 170 C CB -1.391 26.349 27.740 0.001 0.000 1.833 170 C HN 0.765 nan 8.230 nan 0.000 0.532 171 G N 0.511 109.312 108.800 0.002 0.000 2.855 171 G HA2 0.030 3.990 3.960 0.000 0.000 0.352 171 G HA3 0.030 3.990 3.960 0.000 0.000 0.352 171 G C -1.154 173.747 174.900 0.002 0.000 1.415 171 G CA 0.086 45.187 45.100 0.002 0.000 0.871 171 G HN 1.398 nan 8.290 nan 0.000 0.543 172 I N -0.650 119.921 120.570 0.002 0.000 2.610 172 I HA 0.650 4.820 4.170 0.000 0.000 0.289 172 I C -0.255 175.863 176.117 0.001 0.000 1.163 172 I CA -1.122 60.179 61.300 0.002 0.000 1.044 172 I CB 1.968 39.969 38.000 0.002 0.000 1.251 172 I HN 0.854 nan 8.210 nan 0.000 0.424 173 E N 4.509 124.710 120.200 0.001 0.000 2.417 173 E HA 0.313 4.663 4.350 0.000 0.000 0.261 173 E C -0.232 176.368 176.600 0.001 0.000 1.000 173 E CA 0.279 56.680 56.400 0.001 0.000 0.919 173 E CB 0.511 30.211 29.700 0.001 0.000 0.955 173 E HN 0.670 nan 8.360 nan 0.000 0.455 174 T N 0.817 115.371 114.554 0.001 0.000 2.884 174 T HA 0.809 5.159 4.350 0.000 0.000 0.277 174 T C 0.207 174.908 174.700 0.001 0.000 0.976 174 T CA -0.063 62.038 62.100 0.001 0.000 0.956 174 T CB 1.367 70.236 68.868 0.001 0.000 1.113 174 T HN 0.517 nan 8.240 nan 0.000 0.554 175 D N 0.000 120.401 120.400 0.001 0.000 6.856 175 D HA 0.000 4.640 4.640 0.000 0.000 0.175 175 D CA 0.000 nan 54.000 nan 0.000 0.868 175 D CB 0.000 nan 40.800 nan 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683