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 3gjs_1_A DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAC RGTELDCGIE T 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.264 176.300 -0.060 0.000 2.045 34 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 34 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 35 N N -0.486 118.181 118.700 -0.055 0.000 2.356 35 N HA 0.102 4.843 4.740 0.002 0.000 0.178 35 N C -0.096 175.353 175.510 -0.101 0.000 1.075 35 N CA 0.419 53.426 53.050 -0.070 0.000 0.889 35 N CB 0.706 39.170 38.487 -0.039 0.000 0.999 35 N HN 0.013 nan 8.380 nan 0.000 0.464 36 S N 0.018 115.671 115.700 -0.079 0.000 2.536 36 S HA 0.417 4.888 4.470 0.002 0.000 0.298 36 S C -0.815 173.762 174.600 -0.039 0.000 1.083 36 S CA -0.591 57.575 58.200 -0.056 0.000 0.995 36 S CB 1.402 64.614 63.200 0.020 0.000 1.058 36 S HN 0.038 nan 8.310 nan 0.000 0.488 37 Y N 2.281 122.618 120.300 0.061 0.000 2.497 37 Y HA 0.127 4.679 4.550 0.002 0.000 0.334 37 Y C 1.003 176.960 175.900 0.096 0.000 1.199 37 Y CA 0.134 58.283 58.100 0.082 0.000 1.425 37 Y CB 0.436 38.949 38.460 0.087 0.000 1.291 37 Y HN 0.490 nan 8.280 nan 0.000 0.562 38 K N 3.910 124.494 120.400 0.306 0.000 2.382 38 K HA 0.069 4.390 4.320 0.002 0.000 0.286 38 K C -0.177 176.601 176.600 0.297 0.000 1.062 38 K CA -0.023 56.403 56.287 0.230 0.000 1.000 38 K CB 0.142 32.765 32.500 0.205 0.000 0.954 38 K HN 0.666 nan 8.250 nan 0.000 0.470 39 M N 3.892 123.615 119.600 0.204 0.000 2.589 39 M HA 0.023 4.504 4.480 0.002 0.000 0.344 39 M C -0.228 176.156 176.300 0.141 0.000 1.168 39 M CA 0.023 55.436 55.300 0.188 0.000 0.956 39 M CB 0.375 33.056 32.600 0.134 0.000 1.370 39 M HN 0.611 nan 8.290 nan 0.000 0.518 40 D N -0.836 119.630 120.400 0.110 0.000 2.463 40 D HA 0.026 4.667 4.640 0.002 0.000 0.224 40 D C 0.070 176.381 176.300 0.019 0.000 1.174 40 D CA -0.274 53.748 54.000 0.037 0.000 0.829 40 D CB -0.332 40.459 40.800 -0.015 0.000 0.993 40 D HN 0.094 nan 8.370 nan 0.000 0.497 41 Y N 1.039 121.343 120.300 0.006 0.000 2.335 41 Y HA 0.155 4.706 4.550 0.001 0.000 0.348 41 Y C -0.816 175.079 175.900 -0.008 0.000 1.280 41 Y CA -1.440 56.663 58.100 0.006 0.000 1.504 41 Y CB -0.063 38.405 38.460 0.014 0.000 1.366 41 Y HN -0.137 nan 8.280 nan 0.000 0.621 42 P HA -0.128 nan 4.420 nan 0.000 0.219 42 P C -0.842 176.491 177.300 0.054 0.000 1.146 42 P CA 1.604 64.752 63.100 0.080 0.000 0.808 42 P CB 0.310 32.054 31.700 0.073 0.000 0.779 43 E N -2.203 118.036 120.200 0.065 0.000 2.293 43 E HA 0.255 4.606 4.350 0.002 0.000 0.270 43 E C 0.599 177.163 176.600 -0.061 0.000 0.879 43 E CA -0.734 55.662 56.400 -0.006 0.000 0.756 43 E CB 1.305 31.004 29.700 -0.002 0.000 1.208 43 E HN -0.212 nan 8.360 nan 0.000 0.428 44 M N 0.841 120.322 119.600 -0.198 0.000 2.175 44 M HA 0.072 4.553 4.480 0.002 0.000 0.264 44 M C 0.909 176.976 176.300 -0.388 0.000 1.063 44 M CA 1.466 56.516 55.300 -0.418 0.000 1.119 44 M CB -0.886 31.186 32.600 -0.880 0.000 1.377 44 M HN 0.838 nan 8.290 nan 0.000 0.415 45 G N -0.342 108.317 108.800 -0.236 0.000 2.343 45 G HA2 0.035 3.996 3.960 0.002 0.000 0.465 45 G HA3 0.035 3.996 3.960 0.002 0.000 0.465 45 G C -1.200 173.802 174.900 0.171 0.000 1.282 45 G CA -1.034 44.083 45.100 0.029 0.000 0.996 45 G HN 0.232 nan 8.290 nan 0.000 0.521 46 L N -0.785 120.596 121.223 0.263 0.000 2.399 46 L HA 0.624 4.965 4.340 0.002 0.000 0.266 46 L C 0.548 177.402 176.870 -0.027 0.000 1.114 46 L CA -0.689 54.265 54.840 0.191 0.000 0.804 46 L CB 1.653 43.887 42.059 0.292 0.000 1.146 46 L HN 0.751 nan 8.230 nan 0.000 0.451 47 C N 4.048 123.270 119.300 -0.131 0.000 2.534 47 C HA 0.547 5.008 4.460 0.002 0.000 0.309 47 C C -0.302 174.483 174.990 -0.341 0.000 1.072 47 C CA -0.607 58.140 59.018 -0.452 0.000 1.441 47 C CB -0.767 26.659 27.740 -0.523 0.000 1.906 47 C HN 0.568 nan 8.230 nan 0.000 0.429 48 I N 6.753 127.089 120.570 -0.391 0.000 2.325 48 I HA 0.412 4.583 4.170 0.002 0.000 0.291 48 I C 0.276 176.256 176.117 -0.229 0.000 1.019 48 I CA 0.129 61.306 61.300 -0.204 0.000 1.302 48 I CB 0.925 38.882 38.000 -0.073 0.000 1.401 48 I HN 0.489 nan 8.210 nan 0.000 0.485 49 I N 7.451 127.933 120.570 -0.146 0.000 2.354 49 I HA 0.372 4.543 4.170 0.002 0.000 0.286 49 I C -0.353 175.732 176.117 -0.052 0.000 1.007 49 I CA -0.376 60.852 61.300 -0.119 0.000 1.167 49 I CB 0.860 38.800 38.000 -0.101 0.000 1.320 49 I HN 0.352 nan 8.210 nan 0.000 0.458 50 I N 5.775 126.327 120.570 -0.029 0.000 2.306 50 I HA 0.173 4.344 4.170 0.002 0.000 0.288 50 I C -0.070 176.055 176.117 0.013 0.000 1.036 50 I CA -0.263 61.040 61.300 0.005 0.000 1.221 50 I CB 0.828 38.849 38.000 0.035 0.000 1.385 50 I HN 0.525 nan 8.210 nan 0.000 0.472 51 N N 6.149 124.851 118.700 0.004 0.000 2.609 51 N HA 0.205 4.946 4.740 0.002 0.000 0.234 51 N C -0.942 174.562 175.510 -0.010 0.000 1.001 51 N CA -0.415 52.641 53.050 0.010 0.000 0.926 51 N CB 0.423 38.911 38.487 0.002 0.000 1.130 51 N HN 0.339 nan 8.380 nan 0.000 0.510 52 N N 2.430 121.135 118.700 0.008 0.000 2.426 52 N HA 0.147 4.888 4.740 0.002 0.000 0.257 52 N C 0.458 175.917 175.510 -0.084 0.000 1.002 52 N CA -0.129 52.853 53.050 -0.113 0.000 0.942 52 N CB 1.805 40.227 38.487 -0.108 0.000 1.112 52 N HN 0.604 nan 8.380 nan 0.000 0.499 53 K N 1.661 121.953 120.400 -0.180 0.000 2.367 53 K HA 0.219 4.540 4.320 0.002 0.000 0.198 53 K C -0.449 176.126 176.600 -0.042 0.000 1.132 53 K CA 0.244 56.522 56.287 -0.014 0.000 0.941 53 K CB 0.479 32.979 32.500 -0.001 0.000 1.052 53 K HN 0.358 nan 8.250 nan 0.000 0.507 54 N N 0.864 119.404 118.700 -0.267 0.000 2.408 54 N HA 0.245 4.986 4.740 0.002 0.000 0.280 54 N C -1.299 174.002 175.510 -0.348 0.000 1.002 54 N CA -0.177 52.787 53.050 -0.143 0.000 0.907 54 N CB 1.158 39.599 38.487 -0.076 0.000 1.161 54 N HN -0.069 nan 8.380 nan 0.000 0.488 55 F N -0.112 119.863 119.950 0.043 0.000 2.556 55 F HA 0.255 4.782 4.527 0.001 0.000 0.327 55 F C 1.043 176.898 175.800 0.091 0.000 1.059 55 F CA -0.912 57.138 58.000 0.084 0.000 0.953 55 F CB 0.722 39.770 39.000 0.081 0.000 1.227 55 F HN 0.335 nan 8.300 nan 0.000 0.478 56 H N 2.253 121.461 119.070 0.231 0.000 2.848 56 H HA 0.110 4.667 4.556 0.002 0.000 0.341 56 H C 0.775 176.178 175.328 0.125 0.000 1.060 56 H CA 0.492 56.624 56.048 0.139 0.000 1.444 56 H CB 1.099 30.934 29.762 0.122 0.000 1.446 56 H HN 0.644 nan 8.280 nan 0.000 0.583 57 K N 2.083 122.479 120.400 -0.006 0.000 2.059 57 K HA -0.208 4.113 4.320 0.002 0.000 0.212 57 K C 2.154 178.887 176.600 0.221 0.000 1.050 57 K CA 2.043 58.378 56.287 0.080 0.000 0.927 57 K CB -0.089 32.395 32.500 -0.028 0.000 0.714 57 K HN 0.680 nan 8.250 nan 0.000 0.447 58 S N 0.659 116.639 115.700 0.467 0.000 2.441 58 S HA -0.209 4.262 4.470 0.002 0.000 0.242 58 S C 2.049 176.745 174.600 0.160 0.000 1.018 58 S CA 1.943 60.294 58.200 0.251 0.000 0.988 58 S CB -1.002 62.276 63.200 0.129 0.000 0.778 58 S HN 0.526 nan 8.310 nan 0.000 0.498 59 T N -2.539 112.129 114.554 0.190 0.000 3.043 59 T HA 0.390 4.741 4.350 0.002 0.000 0.263 59 T C 1.784 176.482 174.700 -0.003 0.000 1.094 59 T CA 0.913 63.088 62.100 0.125 0.000 1.127 59 T CB -0.806 68.169 68.868 0.179 0.000 0.905 59 T HN 1.296 nan 8.240 nan 0.000 0.490 60 G N 1.272 110.074 108.800 0.003 0.000 2.155 60 G HA2 -0.281 3.680 3.960 0.002 0.000 0.257 60 G HA3 -0.281 3.680 3.960 0.002 0.000 0.257 60 G C -0.059 174.740 174.900 -0.168 0.000 0.983 60 G CA 0.464 45.526 45.100 -0.063 0.000 0.676 60 G HN 0.810 nan 8.290 nan 0.000 0.528 61 M N 2.872 122.332 119.600 -0.234 0.000 2.108 61 M HA 0.592 5.073 4.480 0.002 0.000 0.354 61 M C 0.936 177.103 176.300 -0.222 0.000 1.229 61 M CA -0.428 54.615 55.300 -0.429 0.000 1.081 61 M CB 0.525 32.613 32.600 -0.853 0.000 1.606 61 M HN 0.559 nan 8.290 nan 0.000 0.467 62 T N 2.127 116.567 114.554 -0.190 0.000 2.868 62 T HA 0.319 4.670 4.350 0.002 0.000 0.292 62 T C 0.343 175.047 174.700 0.006 0.000 1.028 62 T CA -0.744 61.317 62.100 -0.067 0.000 1.059 62 T CB 0.583 69.409 68.868 -0.071 0.000 0.991 62 T HN 0.797 nan 8.240 nan 0.000 0.531 63 S N 0.763 116.507 115.700 0.073 0.000 2.593 63 S HA 0.014 4.485 4.470 0.002 0.000 0.300 63 S C 0.675 175.335 174.600 0.101 0.000 1.267 63 S CA -0.438 57.839 58.200 0.127 0.000 1.065 63 S CB -0.269 62.975 63.200 0.074 0.000 0.807 63 S HN 0.618 nan 8.310 nan 0.000 0.499 64 R N 3.966 124.567 120.500 0.167 0.000 3.710 64 R HA 0.114 4.455 4.340 0.002 0.000 0.201 64 R C 0.165 176.511 176.300 0.077 0.000 1.641 64 R CA -0.172 56.000 56.100 0.121 0.000 1.390 64 R CB -0.217 30.201 30.300 0.197 0.000 1.341 64 R HN 0.451 nan 8.270 nan 0.000 0.728 65 S N 0.656 116.385 115.700 0.048 0.000 2.563 65 S HA 0.127 4.598 4.470 0.002 0.000 0.294 65 S C 1.474 176.092 174.600 0.030 0.000 1.279 65 S CA 0.930 59.150 58.200 0.033 0.000 1.069 65 S CB 0.965 64.177 63.200 0.020 0.000 0.828 65 S HN 0.899 nan 8.310 nan 0.000 0.497 66 G N 2.500 111.316 108.800 0.027 0.000 2.213 66 G HA2 -0.296 3.665 3.960 0.002 0.000 0.236 66 G HA3 -0.296 3.665 3.960 0.002 0.000 0.236 66 G C 0.953 175.870 174.900 0.029 0.000 0.991 66 G CA 0.493 45.607 45.100 0.024 0.000 0.629 66 G HN 0.702 nan 8.290 nan 0.000 0.517 67 T N 0.266 114.844 114.554 0.039 0.000 2.915 67 T HA -0.004 4.347 4.350 0.002 0.000 0.269 67 T C 1.957 176.675 174.700 0.031 0.000 1.071 67 T CA 2.084 64.210 62.100 0.043 0.000 1.132 67 T CB -0.318 68.589 68.868 0.064 0.000 0.878 67 T HN 0.360 nan 8.240 nan 0.000 0.479 68 D N 0.526 120.941 120.400 0.024 0.000 2.144 68 D HA -0.039 4.602 4.640 0.002 0.000 0.200 68 D C 2.195 178.504 176.300 0.016 0.000 0.978 68 D CA 0.694 54.704 54.000 0.016 0.000 0.833 68 D CB -0.353 40.454 40.800 0.012 0.000 0.961 68 D HN 0.304 nan 8.370 nan 0.000 0.470 69 V N 1.477 121.401 119.914 0.017 0.000 2.343 69 V HA -0.220 3.901 4.120 0.002 0.000 0.247 69 V C 1.926 178.031 176.094 0.018 0.000 1.051 69 V CA 1.661 63.970 62.300 0.015 0.000 1.036 69 V CB -0.373 31.459 31.823 0.014 0.000 0.654 69 V HN 0.056 nan 8.190 nan 0.000 0.451 70 D N 0.495 120.908 120.400 0.022 0.000 2.084 70 D HA -0.133 4.508 4.640 0.002 0.000 0.194 70 D C 2.268 178.583 176.300 0.026 0.000 0.990 70 D CA 1.772 55.787 54.000 0.025 0.000 0.826 70 D CB -0.468 40.349 40.800 0.029 0.000 0.971 70 D HN 0.409 nan 8.370 nan 0.000 0.453 71 A N 0.905 123.738 122.820 0.021 0.000 1.908 71 A HA -0.123 4.198 4.320 0.002 0.000 0.218 71 A C 2.284 179.880 177.584 0.020 0.000 1.181 71 A CA 2.557 54.603 52.037 0.016 0.000 0.627 71 A CB -0.735 18.271 19.000 0.010 0.000 0.818 71 A HN 0.258 nan 8.150 nan 0.000 0.445 72 A N -0.215 122.617 122.820 0.019 0.000 1.929 72 A HA -0.149 4.172 4.320 0.002 0.000 0.216 72 A C 2.020 179.619 177.584 0.026 0.000 1.176 72 A CA 1.815 53.864 52.037 0.020 0.000 0.628 72 A CB -0.607 18.402 19.000 0.014 0.000 0.816 72 A HN 0.549 nan 8.150 nan 0.000 0.444 73 N N 0.365 119.080 118.700 0.025 0.000 2.084 73 N HA -0.106 4.635 4.740 0.002 0.000 0.190 73 N C 1.591 177.127 175.510 0.042 0.000 1.030 73 N CA 1.671 54.734 53.050 0.022 0.000 0.849 73 N CB -0.469 38.028 38.487 0.017 0.000 1.012 73 N HN 0.463 nan 8.380 nan 0.000 0.423 74 L N 0.408 121.674 121.223 0.071 0.000 2.017 74 L HA -0.101 4.240 4.340 0.002 0.000 0.208 74 L C 2.708 179.695 176.870 0.196 0.000 1.073 74 L CA 1.139 56.075 54.840 0.160 0.000 0.745 74 L CB -0.421 41.711 42.059 0.122 0.000 0.894 74 L HN 0.207 nan 8.230 nan 0.000 0.432 75 R N 0.191 120.751 120.500 0.100 0.000 2.083 75 R HA -0.261 4.080 4.340 0.002 0.000 0.237 75 R C 2.280 178.636 176.300 0.093 0.000 1.137 75 R CA 2.098 58.250 56.100 0.087 0.000 0.951 75 R CB -0.118 30.208 30.300 0.043 0.000 0.851 75 R HN 0.237 nan 8.270 nan 0.000 0.434 76 E N -0.313 119.922 120.200 0.058 0.000 2.072 76 E HA -0.111 4.240 4.350 0.002 0.000 0.191 76 E C 1.691 178.301 176.600 0.016 0.000 0.985 76 E CA 2.193 58.613 56.400 0.034 0.000 0.801 76 E CB -0.285 29.424 29.700 0.015 0.000 0.750 76 E HN 0.299 nan 8.360 nan 0.000 0.452 77 T N -0.052 114.495 114.554 -0.011 0.000 2.652 77 T HA -0.140 4.211 4.350 0.002 0.000 0.267 77 T C 1.458 176.029 174.700 -0.215 0.000 1.039 77 T CA 1.631 63.649 62.100 -0.137 0.000 1.153 77 T CB -0.517 68.221 68.868 -0.218 0.000 0.863 77 T HN 0.159 nan 8.240 nan 0.000 0.428 78 F N 1.024 120.953 119.950 -0.035 0.000 2.325 78 F HA 0.127 4.655 4.527 0.001 0.000 0.299 78 F C 2.537 178.389 175.800 0.087 0.000 1.090 78 F CA 0.540 58.528 58.000 -0.020 0.000 1.392 78 F CB -0.263 38.651 39.000 -0.145 0.000 1.053 78 F HN -0.025 nan 8.300 nan 0.000 0.521 79 R N 0.607 121.213 120.500 0.175 0.000 2.081 79 R HA -0.162 4.179 4.340 0.002 0.000 0.235 79 R C 1.837 178.190 176.300 0.088 0.000 1.131 79 R CA 1.644 57.820 56.100 0.126 0.000 0.960 79 R CB -0.282 30.064 30.300 0.077 0.000 0.856 79 R HN 0.191 nan 8.270 nan 0.000 0.436 80 N N 0.612 119.339 118.700 0.045 0.000 2.396 80 N HA -0.090 4.651 4.740 0.002 0.000 0.180 80 N C 1.385 176.913 175.510 0.029 0.000 1.028 80 N CA 0.802 53.862 53.050 0.018 0.000 0.893 80 N CB 0.085 38.562 38.487 -0.017 0.000 0.967 80 N HN 0.320 nan 8.380 nan 0.000 0.440 81 L N 0.638 121.902 121.223 0.068 0.000 2.591 81 L HA 0.123 4.464 4.340 0.002 0.000 0.228 81 L C 0.196 177.154 176.870 0.147 0.000 1.133 81 L CA 0.127 55.043 54.840 0.126 0.000 0.880 81 L CB 0.012 42.181 42.059 0.184 0.000 1.033 81 L HN -0.056 nan 8.230 nan 0.000 0.450 82 K N -1.724 118.744 120.400 0.112 0.000 3.338 82 K HA -0.185 4.136 4.320 0.002 0.000 0.292 82 K C -0.738 175.836 176.600 -0.042 0.000 1.268 82 K CA 0.733 57.032 56.287 0.020 0.000 0.853 82 K CB -2.391 30.081 32.500 -0.048 0.000 1.342 82 K HN 0.209 nan 8.250 nan 0.000 0.501 83 Y N 1.237 121.582 120.300 0.075 0.000 2.335 83 Y HA 0.244 4.795 4.550 0.001 0.000 0.323 83 Y C 1.222 177.146 175.900 0.041 0.000 1.224 83 Y CA -0.517 57.622 58.100 0.066 0.000 1.241 83 Y CB 0.845 39.367 38.460 0.104 0.000 1.235 83 Y HN 0.032 nan 8.280 nan 0.000 0.492 84 E N 2.220 122.514 120.200 0.157 0.000 1.941 84 E HA 0.312 4.663 4.350 0.002 0.000 0.275 84 E C -1.427 175.226 176.600 0.088 0.000 1.113 84 E CA -0.337 56.120 56.400 0.095 0.000 0.878 84 E CB 0.288 30.028 29.700 0.066 0.000 1.070 84 E HN 0.401 nan 8.360 nan 0.000 0.399 85 V N 5.480 125.439 119.914 0.075 0.000 2.530 85 V HA 0.287 4.408 4.120 0.002 0.000 0.282 85 V C 0.329 176.429 176.094 0.010 0.000 1.048 85 V CA -0.138 62.178 62.300 0.027 0.000 0.997 85 V CB 1.041 32.890 31.823 0.044 0.000 0.987 85 V HN 0.629 nan 8.190 nan 0.000 0.477 86 R N 3.591 124.082 120.500 -0.015 0.000 2.451 86 R HA 0.433 4.774 4.340 0.002 0.000 0.307 86 R C -1.078 175.209 176.300 -0.021 0.000 0.965 86 R CA -0.652 55.444 56.100 -0.005 0.000 0.865 86 R CB 1.444 31.750 30.300 0.010 0.000 1.174 86 R HN 0.665 nan 8.270 nan 0.000 0.455 87 N N 2.081 120.774 118.700 -0.013 0.000 2.438 87 N HA 0.256 4.997 4.740 0.002 0.000 0.282 87 N C -0.991 174.514 175.510 -0.009 0.000 1.037 87 N CA -0.433 52.608 53.050 -0.016 0.000 0.942 87 N CB 1.037 39.518 38.487 -0.010 0.000 1.136 87 N HN 0.078 nan 8.380 nan 0.000 0.481 88 K N 1.668 122.062 120.400 -0.010 0.000 2.345 88 K HA 0.420 4.741 4.320 0.002 0.000 0.255 88 K C -0.972 175.621 176.600 -0.012 0.000 0.934 88 K CA -0.635 55.648 56.287 -0.007 0.000 0.801 88 K CB 1.584 34.085 32.500 0.001 0.000 1.137 88 K HN 0.602 nan 8.250 nan 0.000 0.424 89 N N 1.511 120.200 118.700 -0.017 0.000 2.361 89 N HA 0.209 4.950 4.740 0.002 0.000 0.302 89 N C -1.399 174.082 175.510 -0.047 0.000 1.074 89 N CA -0.719 52.312 53.050 -0.030 0.000 0.850 89 N CB 0.958 39.428 38.487 -0.027 0.000 1.228 89 N HN 0.380 nan 8.380 nan 0.000 0.491 90 D N 1.350 121.701 120.400 -0.083 0.000 3.091 90 D HA -0.182 4.459 4.640 0.002 0.000 0.215 90 D C -0.889 175.364 176.300 -0.079 0.000 1.214 90 D CA 0.964 54.886 54.000 -0.130 0.000 0.870 90 D CB -0.505 40.217 40.800 -0.131 0.000 0.874 90 D HN 0.383 nan 8.370 nan 0.000 0.393 91 L N 0.838 122.028 121.223 -0.055 0.000 2.322 91 L HA 0.376 4.717 4.340 0.002 0.000 0.279 91 L C 1.569 178.438 176.870 -0.002 0.000 1.036 91 L CA -0.844 53.986 54.840 -0.017 0.000 0.807 91 L CB 1.654 43.717 42.059 0.006 0.000 1.226 91 L HN 0.177 nan 8.230 nan 0.000 0.433 92 T N -1.567 112.994 114.554 0.013 0.000 2.766 92 T HA 0.138 4.489 4.350 0.002 0.000 0.295 92 T C 1.321 176.047 174.700 0.043 0.000 1.024 92 T CA -0.601 61.520 62.100 0.034 0.000 1.018 92 T CB 0.796 69.683 68.868 0.031 0.000 1.002 92 T HN 0.783 nan 8.240 nan 0.000 0.532 93 R N 0.810 121.339 120.500 0.048 0.000 2.105 93 R HA -0.168 4.173 4.340 0.002 0.000 0.239 93 R C 1.545 177.865 176.300 0.034 0.000 1.135 93 R CA 1.807 57.928 56.100 0.034 0.000 0.967 93 R CB -0.696 29.606 30.300 0.003 0.000 0.861 93 R HN 0.699 nan 8.270 nan 0.000 0.442 94 E N 1.308 121.525 120.200 0.027 0.000 2.072 94 E HA -0.119 4.232 4.350 0.002 0.000 0.191 94 E C 1.909 178.525 176.600 0.025 0.000 0.985 94 E CA 1.593 58.009 56.400 0.026 0.000 0.801 94 E CB -0.064 29.646 29.700 0.018 0.000 0.750 94 E HN 0.552 nan 8.360 nan 0.000 0.452 95 E N 0.206 120.419 120.200 0.022 0.000 2.150 95 E HA -0.127 4.224 4.350 0.002 0.000 0.193 95 E C 2.019 178.632 176.600 0.022 0.000 0.985 95 E CA 0.656 57.065 56.400 0.015 0.000 0.814 95 E CB -0.091 29.617 29.700 0.012 0.000 0.752 95 E HN 0.284 nan 8.360 nan 0.000 0.466 96 I N 0.532 121.127 120.570 0.041 0.000 2.202 96 I HA -0.247 3.924 4.170 0.002 0.000 0.242 96 I C 2.315 178.475 176.117 0.071 0.000 1.091 96 I CA 0.824 62.163 61.300 0.065 0.000 1.368 96 I CB -0.200 37.851 38.000 0.084 0.000 1.058 96 I HN 0.001 nan 8.210 nan 0.000 0.410 97 V N 0.892 120.853 119.914 0.078 0.000 2.343 97 V HA -0.264 3.857 4.120 0.002 0.000 0.247 97 V C 2.322 178.386 176.094 -0.050 0.000 1.051 97 V CA 1.885 64.249 62.300 0.106 0.000 1.036 97 V CB -0.686 31.228 31.823 0.152 0.000 0.654 97 V HN 0.452 nan 8.190 nan 0.000 0.451 98 E N -0.194 119.982 120.200 -0.041 0.000 2.106 98 E HA -0.219 4.132 4.350 0.002 0.000 0.192 98 E C 2.126 178.650 176.600 -0.126 0.000 0.984 98 E CA 1.205 57.550 56.400 -0.091 0.000 0.806 98 E CB -0.203 29.472 29.700 -0.041 0.000 0.750 98 E HN 0.451 nan 8.360 nan 0.000 0.458 99 L N 0.735 121.918 121.223 -0.066 0.000 2.027 99 L HA -0.153 4.188 4.340 0.002 0.000 0.206 99 L C 2.133 178.969 176.870 -0.057 0.000 1.074 99 L CA 1.637 56.455 54.840 -0.036 0.000 0.745 99 L CB -0.248 41.824 42.059 0.021 0.000 0.898 99 L HN 0.080 nan 8.230 nan 0.000 0.433 100 M N -0.677 118.878 119.600 -0.074 0.000 2.117 100 M HA -0.185 4.296 4.480 0.002 0.000 0.262 100 M C 2.443 178.404 176.300 -0.566 0.000 1.065 100 M CA 1.527 56.790 55.300 -0.062 0.000 1.114 100 M CB -1.309 31.375 32.600 0.139 0.000 1.361 100 M HN 0.362 nan 8.290 nan 0.000 0.408 101 R N 0.656 120.554 120.500 -1.004 0.000 2.070 101 R HA -0.180 4.160 4.340 0.002 0.000 0.233 101 R C 1.599 177.608 176.300 -0.485 0.000 1.137 101 R CA 2.043 57.467 56.100 -1.126 0.000 0.945 101 R CB -0.139 29.672 30.300 -0.814 0.000 0.845 101 R HN 0.264 nan 8.270 nan 0.000 0.430 102 D N -0.020 120.205 120.400 -0.292 0.000 2.104 102 D HA -0.143 4.498 4.640 0.002 0.000 0.194 102 D C 1.975 178.210 176.300 -0.110 0.000 0.994 102 D CA 1.199 55.105 54.000 -0.156 0.000 0.830 102 D CB -0.319 40.424 40.800 -0.096 0.000 0.959 102 D HN 0.086 nan 8.370 nan 0.000 0.452 103 V N 1.264 121.141 119.914 -0.060 0.000 2.343 103 V HA -0.236 3.885 4.120 0.002 0.000 0.247 103 V C 2.537 178.674 176.094 0.072 0.000 1.051 103 V CA 2.045 64.387 62.300 0.071 0.000 1.036 103 V CB -0.738 31.232 31.823 0.244 0.000 0.654 103 V HN 0.306 nan 8.190 nan 0.000 0.451 104 S N -0.389 115.181 115.700 -0.215 0.000 2.474 104 S HA -0.162 4.309 4.470 0.002 0.000 0.235 104 S C 1.701 176.200 174.600 -0.168 0.000 0.997 104 S CA 1.136 59.063 58.200 -0.455 0.000 0.949 104 S CB -0.389 62.215 63.200 -0.992 0.000 0.766 104 S HN 0.654 nan 8.310 nan 0.000 0.517 105 K N 0.790 121.114 120.400 -0.127 0.000 2.404 105 K HA 0.248 4.569 4.320 0.002 0.000 0.194 105 K C 0.399 176.964 176.600 -0.058 0.000 1.023 105 K CA -0.000 56.238 56.287 -0.081 0.000 1.094 105 K CB 0.249 32.693 32.500 -0.094 0.000 0.841 105 K HN 0.558 nan 8.250 nan 0.000 0.523 106 E N 1.252 121.409 120.200 -0.071 0.000 2.371 106 E HA -0.025 4.326 4.350 0.002 0.000 0.257 106 E C -0.559 175.921 176.600 -0.200 0.000 1.134 106 E CA -0.222 56.068 56.400 -0.183 0.000 0.919 106 E CB 0.593 30.093 29.700 -0.335 0.000 1.025 106 E HN -0.044 nan 8.360 nan 0.000 0.438 107 D N 0.845 121.123 120.400 -0.203 0.000 2.411 107 D HA 0.021 4.662 4.640 0.002 0.000 0.225 107 D C -0.115 176.080 176.300 -0.175 0.000 1.156 107 D CA 0.026 53.958 54.000 -0.114 0.000 0.874 107 D CB 0.162 40.924 40.800 -0.063 0.000 1.034 107 D HN 0.421 nan 8.370 nan 0.000 0.502 108 H N 2.334 121.391 119.070 -0.022 0.000 2.538 108 H HA 0.083 4.641 4.556 0.002 0.000 0.286 108 H C 1.475 176.770 175.328 -0.055 0.000 1.035 108 H CA -0.102 55.929 56.048 -0.029 0.000 1.169 108 H CB 0.514 30.256 29.762 -0.033 0.000 1.417 108 H HN 0.320 nan 8.280 nan 0.000 0.567 109 S N 1.112 116.845 115.700 0.055 0.000 2.372 109 S HA -0.172 4.299 4.470 0.002 0.000 0.227 109 S C 1.718 176.357 174.600 0.065 0.000 1.044 109 S CA 1.403 59.635 58.200 0.053 0.000 1.050 109 S CB -0.018 63.222 63.200 0.066 0.000 0.901 109 S HN 0.538 nan 8.310 nan 0.000 0.447 110 K N 0.760 121.203 120.400 0.072 0.000 2.504 110 K HA 0.169 4.490 4.320 0.002 0.000 0.199 110 K C 0.080 176.729 176.600 0.081 0.000 1.028 110 K CA 0.154 56.524 56.287 0.139 0.000 1.164 110 K CB 0.213 32.771 32.500 0.097 0.000 0.877 110 K HN 0.210 nan 8.250 nan 0.000 0.508 111 R N -0.020 120.439 120.500 -0.068 0.000 2.589 111 R HA 0.234 4.575 4.340 0.002 0.000 0.293 111 R C 0.482 176.559 176.300 -0.370 0.000 0.963 111 R CA -0.347 55.694 56.100 -0.099 0.000 0.905 111 R CB 1.612 31.933 30.300 0.036 0.000 1.144 111 R HN -0.077 nan 8.270 nan 0.000 0.459 112 S N 0.271 115.836 115.700 -0.225 0.000 2.436 112 S HA -0.047 4.424 4.470 0.002 0.000 0.228 112 S C 0.667 175.171 174.600 -0.161 0.000 1.014 112 S CA 0.871 58.936 58.200 -0.224 0.000 0.950 112 S CB 0.105 63.338 63.200 0.056 0.000 0.784 112 S HN 0.790 nan 8.310 nan 0.000 0.504 113 S N -0.396 115.261 115.700 -0.072 0.000 2.757 113 S HA 0.736 5.207 4.470 0.002 0.000 0.285 113 S C -1.656 173.015 174.600 0.119 0.000 1.196 113 S CA -0.920 57.276 58.200 -0.007 0.000 0.856 113 S CB 1.350 64.571 63.200 0.035 0.000 1.212 113 S HN 0.139 nan 8.310 nan 0.000 0.516 114 F N 0.431 120.309 119.950 -0.120 0.000 2.581 114 F HA 0.775 5.303 4.527 0.001 0.000 0.311 114 F C -1.795 173.794 175.800 -0.352 0.000 1.113 114 F CA -0.592 57.282 58.000 -0.210 0.000 0.935 114 F CB 1.896 40.676 39.000 -0.367 0.000 1.232 114 F HN 0.621 nan 8.300 nan 0.000 0.445 115 V N 4.655 123.751 119.914 -1.363 0.000 2.709 115 V HA 0.568 4.689 4.120 0.002 0.000 0.308 115 V C -1.202 173.948 176.094 -1.573 0.000 1.062 115 V CA -0.902 60.616 62.300 -1.303 0.000 0.901 115 V CB 1.753 32.926 31.823 -1.083 0.000 1.003 115 V HN 1.015 nan 8.190 nan 0.000 0.425 116 C N 5.341 123.873 119.300 -1.279 0.000 2.551 116 C HA 0.831 5.292 4.460 0.002 0.000 0.332 116 C C -0.881 173.801 174.990 -0.513 0.000 1.139 116 C CA -0.175 58.328 59.018 -0.858 0.000 1.328 116 C CB 0.730 28.011 27.740 -0.766 0.000 1.903 116 C HN 0.729 nan 8.230 nan 0.000 0.459 117 V N 7.219 126.921 119.914 -0.354 0.000 2.448 117 V HA 0.520 4.641 4.120 0.002 0.000 0.295 117 V C -0.312 175.734 176.094 -0.079 0.000 1.025 117 V CA -0.393 61.782 62.300 -0.207 0.000 0.859 117 V CB 1.549 33.233 31.823 -0.232 0.000 0.988 117 V HN 0.778 nan 8.190 nan 0.000 0.431 118 L N 6.151 127.370 121.223 -0.005 0.000 2.305 118 L HA 0.612 4.953 4.340 0.002 0.000 0.284 118 L C -0.831 176.074 176.870 0.058 0.000 1.013 118 L CA -0.403 54.465 54.840 0.048 0.000 0.819 118 L CB 1.463 43.577 42.059 0.092 0.000 1.227 118 L HN 0.445 nan 8.230 nan 0.000 0.417 119 L N 3.331 124.595 121.223 0.069 0.000 2.318 119 L HA 0.708 5.048 4.340 0.002 0.000 0.277 119 L C -0.035 176.925 176.870 0.151 0.000 1.008 119 L CA -0.011 54.882 54.840 0.088 0.000 0.846 119 L CB 1.523 43.620 42.059 0.063 0.000 1.220 119 L HN 0.694 nan 8.230 nan 0.000 0.423 120 S N 0.373 116.186 115.700 0.188 0.000 2.671 120 S HA 0.340 4.811 4.470 0.002 0.000 0.270 120 S C -1.508 173.238 174.600 0.244 0.000 1.166 120 S CA -0.644 57.746 58.200 0.316 0.000 0.868 120 S CB 0.947 64.371 63.200 0.373 0.000 1.190 120 S HN 0.734 nan 8.310 nan 0.000 0.494 121 H N -0.160 118.966 119.070 0.093 0.000 2.546 121 H HA 0.763 5.320 4.556 0.002 0.000 0.365 121 H C 0.234 175.609 175.328 0.078 0.000 1.220 121 H CA 1.197 57.169 56.048 -0.127 0.000 1.386 121 H CB 0.935 30.351 29.762 -0.577 0.000 1.510 121 H HN 0.972 nan 8.280 nan 0.000 0.591 122 G N 1.224 109.577 108.800 -0.746 0.000 2.550 122 G HA2 0.466 4.427 3.960 0.002 0.000 0.293 122 G HA3 0.466 4.427 3.960 0.002 0.000 0.293 122 G C -1.552 173.141 174.900 -0.344 0.000 1.402 122 G CA -0.828 44.103 45.100 -0.282 0.000 0.784 122 G HN 0.653 nan 8.290 nan 0.000 0.482 123 E N -0.889 119.275 120.200 -0.059 0.000 2.456 123 E HA 0.399 4.750 4.350 0.002 0.000 0.276 123 E C -1.217 175.380 176.600 -0.005 0.000 0.981 123 E CA -1.013 55.377 56.400 -0.016 0.000 0.814 123 E CB 2.321 32.058 29.700 0.061 0.000 1.382 123 E HN 0.426 nan 8.360 nan 0.000 0.459 124 E N 0.190 120.390 120.200 0.000 0.000 2.585 124 E HA 0.108 4.459 4.350 0.002 0.000 0.252 124 E C 0.682 177.276 176.600 -0.010 0.000 0.981 124 E CA 1.671 58.069 56.400 -0.003 0.000 0.943 124 E CB -0.143 29.557 29.700 -0.001 0.000 0.923 124 E HN 0.716 nan 8.360 nan 0.000 0.486 125 G N 3.896 112.687 108.800 -0.014 0.000 2.168 125 G HA2 -0.279 3.682 3.960 0.002 0.000 0.263 125 G HA3 -0.279 3.682 3.960 0.002 0.000 0.263 125 G C 0.249 175.130 174.900 -0.033 0.000 0.977 125 G CA 0.424 45.508 45.100 -0.025 0.000 0.659 125 G HN 0.505 nan 8.290 nan 0.000 0.533 126 I N -0.299 120.256 120.570 -0.025 0.000 2.647 126 I HA 0.698 4.869 4.170 0.002 0.000 0.295 126 I C -0.637 175.476 176.117 -0.006 0.000 1.078 126 I CA -1.287 59.987 61.300 -0.044 0.000 1.048 126 I CB 1.983 39.940 38.000 -0.071 0.000 1.239 126 I HN 0.039 nan 8.210 nan 0.000 0.421 127 I N 4.739 125.299 120.570 -0.016 0.000 2.689 127 I HA 0.471 4.642 4.170 0.002 0.000 0.299 127 I C -1.439 174.715 176.117 0.062 0.000 1.059 127 I CA -0.375 60.972 61.300 0.078 0.000 1.055 127 I CB 1.766 39.817 38.000 0.085 0.000 1.243 127 I HN 0.236 nan 8.210 nan 0.000 0.425 128 F N 5.085 125.084 119.950 0.082 0.000 2.405 128 F HA 0.623 5.150 4.527 0.001 0.000 0.355 128 F C 1.073 177.034 175.800 0.268 0.000 1.121 128 F CA -0.130 57.976 58.000 0.177 0.000 1.112 128 F CB 1.409 40.538 39.000 0.215 0.000 1.126 128 F HN 0.560 nan 8.300 nan 0.000 0.481 129 G N 0.846 109.810 108.800 0.272 0.000 2.562 129 G HA2 0.271 4.232 3.960 0.002 0.000 0.275 129 G HA3 0.271 4.232 3.960 0.002 0.000 0.275 129 G C 0.958 176.059 174.900 0.335 0.000 1.196 129 G CA -0.027 45.206 45.100 0.220 0.000 0.908 129 G HN 0.705 nan 8.290 nan 0.000 0.524 130 T N -1.460 113.175 114.554 0.134 0.000 2.849 130 T HA -0.197 4.154 4.350 0.002 0.000 0.270 130 T C 1.542 176.429 174.700 0.313 0.000 1.066 130 T CA 1.623 63.770 62.100 0.078 0.000 1.130 130 T CB -0.170 68.632 68.868 -0.110 0.000 0.864 130 T HN 0.591 nan 8.240 nan 0.000 0.481 131 N N 1.557 120.393 118.700 0.226 0.000 2.203 131 N HA 0.377 5.118 4.740 0.002 0.000 0.207 131 N C 0.597 176.205 175.510 0.163 0.000 1.130 131 N CA 0.260 53.418 53.050 0.179 0.000 0.861 131 N CB 0.652 39.185 38.487 0.076 0.000 1.005 131 N HN 0.699 nan 8.380 nan 0.000 0.507 132 G N 0.229 109.162 108.800 0.222 0.000 2.321 132 G HA2 0.210 4.171 3.960 0.002 0.000 0.298 132 G HA3 0.210 4.171 3.960 0.002 0.000 0.298 132 G C -3.586 171.139 174.900 -0.291 0.000 1.385 132 G CA -0.923 44.217 45.100 0.066 0.000 0.856 132 G HN 0.009 nan 8.290 nan 0.000 0.584 133 P HA 0.551 nan 4.420 nan 0.000 0.277 133 P C -0.770 176.297 177.300 -0.388 0.000 1.240 133 P CA -0.435 62.088 63.100 -0.961 0.000 0.798 133 P CB 2.248 33.324 31.700 -1.041 0.000 0.979 134 V N 1.888 121.631 119.914 -0.285 0.000 2.808 134 V HA 0.273 4.394 4.120 0.002 0.000 0.308 134 V C -1.073 174.959 176.094 -0.103 0.000 1.099 134 V CA -0.824 61.398 62.300 -0.131 0.000 0.920 134 V CB 2.018 33.810 31.823 -0.051 0.000 1.014 134 V HN 0.428 nan 8.190 nan 0.000 0.425 135 D N 4.896 125.249 120.400 -0.078 0.000 2.424 135 D HA 0.190 4.831 4.640 0.002 0.000 0.244 135 D C 1.199 177.470 176.300 -0.048 0.000 1.134 135 D CA 0.160 54.120 54.000 -0.067 0.000 0.881 135 D CB 1.929 42.689 40.800 -0.067 0.000 1.191 135 D HN 0.507 nan 8.370 nan 0.000 0.445 136 L N 2.033 123.227 121.223 -0.049 0.000 2.131 136 L HA -0.207 4.134 4.340 0.002 0.000 0.210 136 L C 2.275 179.092 176.870 -0.089 0.000 1.092 136 L CA 1.035 55.844 54.840 -0.051 0.000 0.759 136 L CB -0.252 41.773 42.059 -0.057 0.000 0.903 136 L HN 0.267 nan 8.230 nan 0.000 0.435 137 K N 1.029 121.373 120.400 -0.093 0.000 2.103 137 K HA -0.241 4.080 4.320 0.002 0.000 0.207 137 K C 2.030 178.551 176.600 -0.133 0.000 1.048 137 K CA 1.538 57.757 56.287 -0.115 0.000 0.930 137 K CB -0.114 32.328 32.500 -0.097 0.000 0.716 137 K HN 0.015 nan 8.250 nan 0.000 0.444 138 K N 0.391 120.723 120.400 -0.113 0.000 2.103 138 K HA -0.083 4.238 4.320 0.002 0.000 0.207 138 K C 1.709 178.231 176.600 -0.130 0.000 1.048 138 K CA 1.437 57.633 56.287 -0.151 0.000 0.930 138 K CB -0.219 32.234 32.500 -0.078 0.000 0.716 138 K HN 0.095 nan 8.250 nan 0.000 0.444 139 I N 1.458 122.049 120.570 0.035 0.000 2.193 139 I HA -0.174 3.997 4.170 0.002 0.000 0.240 139 I C 2.269 178.556 176.117 0.284 0.000 1.084 139 I CA 1.971 63.425 61.300 0.258 0.000 1.365 139 I CB -1.691 36.437 38.000 0.214 0.000 1.064 139 I HN 0.490 nan 8.210 nan 0.000 0.410 140 T N -1.120 113.410 114.554 -0.039 0.000 2.915 140 T HA -0.093 4.258 4.350 0.002 0.000 0.269 140 T C 1.634 176.358 174.700 0.040 0.000 1.071 140 T CA 0.997 62.995 62.100 -0.170 0.000 1.132 140 T CB -0.455 68.079 68.868 -0.557 0.000 0.878 140 T HN 0.124 nan 8.240 nan 0.000 0.479 141 N N 1.089 119.729 118.700 -0.100 0.000 2.289 141 N HA 0.021 4.762 4.740 0.002 0.000 0.184 141 N C 1.173 176.572 175.510 -0.186 0.000 1.016 141 N CA 0.712 53.657 53.050 -0.176 0.000 0.872 141 N CB -0.689 37.615 38.487 -0.304 0.000 0.973 141 N HN 0.447 nan 8.380 nan 0.000 0.433 142 F N -0.503 119.385 119.950 -0.103 0.000 2.333 142 F HA -0.056 4.473 4.527 0.002 0.000 0.300 142 F C 1.168 176.632 175.800 -0.560 0.000 1.083 142 F CA 0.733 58.520 58.000 -0.356 0.000 1.395 142 F CB -0.426 38.255 39.000 -0.532 0.000 1.056 142 F HN -0.009 nan 8.300 nan 0.000 0.529 143 F N -0.712 119.311 119.950 0.121 0.000 2.641 143 F HA 0.238 4.765 4.527 0.001 0.000 0.302 143 F C 1.060 176.871 175.800 0.017 0.000 1.098 143 F CA -0.599 57.425 58.000 0.039 0.000 1.318 143 F CB -0.444 38.618 39.000 0.104 0.000 1.035 143 F HN -0.394 nan 8.300 nan 0.000 0.551 144 R N 0.261 120.816 120.500 0.092 0.000 2.698 144 R HA 0.039 4.380 4.340 0.002 0.000 0.266 144 R C 1.794 178.121 176.300 0.044 0.000 1.026 144 R CA 0.511 56.642 56.100 0.051 0.000 1.102 144 R CB 0.246 30.542 30.300 -0.007 0.000 0.978 144 R HN 0.384 nan 8.270 nan 0.000 0.436 145 G N 1.833 110.661 108.800 0.047 0.000 2.517 145 G HA2 -0.310 3.651 3.960 0.002 0.000 0.222 145 G HA3 -0.310 3.651 3.960 0.002 0.000 0.222 145 G C 0.780 175.695 174.900 0.024 0.000 1.109 145 G CA 1.296 46.420 45.100 0.042 0.000 0.746 145 G HN 0.832 nan 8.290 nan 0.000 0.576 146 D N -0.748 119.658 120.400 0.011 0.000 2.379 146 D HA 0.049 4.690 4.640 0.002 0.000 0.208 146 D C 2.118 178.413 176.300 -0.008 0.000 1.065 146 D CA -0.081 53.920 54.000 0.002 0.000 0.848 146 D CB -0.224 40.575 40.800 -0.002 0.000 0.949 146 D HN 0.325 nan 8.370 nan 0.000 0.509 147 R N -0.663 119.827 120.500 -0.017 0.000 2.282 147 R HA 0.221 4.562 4.340 0.002 0.000 0.195 147 R C 0.216 176.491 176.300 -0.043 0.000 0.909 147 R CA 0.122 56.203 56.100 -0.032 0.000 1.039 147 R CB 0.669 30.939 30.300 -0.050 0.000 1.015 147 R HN 0.097 nan 8.270 nan 0.000 0.513 148 C N 2.282 121.560 119.300 -0.036 0.000 3.188 148 C HA 0.359 4.820 4.460 0.002 0.000 0.230 148 C C 1.298 176.285 174.990 -0.004 0.000 1.239 148 C CA -0.865 58.126 59.018 -0.044 0.000 1.494 148 C CB -0.038 27.644 27.740 -0.097 0.000 1.798 148 C HN 0.340 nan 8.230 nan 0.000 0.458 149 R N 1.684 122.189 120.500 0.007 0.000 2.127 149 R HA -0.093 4.248 4.340 0.002 0.000 0.238 149 R C 2.116 178.434 176.300 0.030 0.000 1.134 149 R CA 1.688 57.800 56.100 0.020 0.000 0.975 149 R CB -0.929 29.383 30.300 0.020 0.000 0.865 149 R HN 0.839 nan 8.270 nan 0.000 0.447 150 S N -0.040 115.685 115.700 0.042 0.000 2.603 150 S HA 0.055 4.526 4.470 0.002 0.000 0.229 150 S C 1.649 176.266 174.600 0.028 0.000 0.972 150 S CA 0.471 58.706 58.200 0.059 0.000 0.935 150 S CB -0.092 63.173 63.200 0.109 0.000 0.769 150 S HN 0.245 nan 8.310 nan 0.000 0.536 151 L N 0.857 122.076 121.223 -0.006 0.000 3.016 151 L HA 0.233 4.574 4.340 0.002 0.000 0.267 151 L C -0.020 176.849 176.870 -0.001 0.000 1.182 151 L CA -0.203 54.609 54.840 -0.046 0.000 0.997 151 L CB 0.335 42.326 42.059 -0.113 0.000 1.354 151 L HN 0.128 nan 8.230 nan 0.000 0.569 152 T N 0.614 115.183 114.554 0.024 0.000 2.908 152 T HA 0.225 4.576 4.350 0.002 0.000 0.301 152 T C 1.250 175.990 174.700 0.067 0.000 1.019 152 T CA 1.142 63.270 62.100 0.047 0.000 1.152 152 T CB 0.853 69.750 68.868 0.048 0.000 0.966 152 T HN 0.573 nan 8.240 nan 0.000 0.540 153 G N 2.865 111.721 108.800 0.093 0.000 2.168 153 G HA2 -0.258 3.703 3.960 0.002 0.000 0.263 153 G HA3 -0.258 3.703 3.960 0.002 0.000 0.263 153 G C 0.025 175.029 174.900 0.174 0.000 0.977 153 G CA 0.286 45.475 45.100 0.149 0.000 0.659 153 G HN 0.672 nan 8.290 nan 0.000 0.533 154 K N 1.136 121.566 120.400 0.050 0.000 2.203 154 K HA 0.515 4.836 4.320 0.002 0.000 0.251 154 K C -2.499 173.972 176.600 -0.214 0.000 0.944 154 K CA -2.112 54.127 56.287 -0.081 0.000 0.829 154 K CB 2.409 34.841 32.500 -0.114 0.000 1.125 154 K HN 0.004 nan 8.250 nan 0.000 0.430 155 P HA 0.026 nan 4.420 nan 0.000 0.267 155 P C -1.295 175.900 177.300 -0.174 0.000 1.209 155 P CA 0.003 62.819 63.100 -0.474 0.000 0.763 155 P CB 0.463 31.721 31.700 -0.736 0.000 0.816 156 K N 4.013 124.377 120.400 -0.060 0.000 2.449 156 K HA 0.446 4.766 4.320 0.002 0.000 0.257 156 K C -0.278 176.309 176.600 -0.022 0.000 0.989 156 K CA -0.547 55.747 56.287 0.013 0.000 0.916 156 K CB 1.167 33.776 32.500 0.182 0.000 1.136 156 K HN 0.430 nan 8.250 nan 0.000 0.439 157 L N 3.557 124.623 121.223 -0.262 0.000 2.282 157 L HA 0.534 4.875 4.340 0.002 0.000 0.288 157 L C -0.691 175.851 176.870 -0.547 0.000 1.033 157 L CA -0.820 53.866 54.840 -0.257 0.000 0.807 157 L CB 0.414 42.326 42.059 -0.246 0.000 1.209 157 L HN 0.400 nan 8.230 nan 0.000 0.423 158 F N 3.652 123.515 119.950 -0.145 0.000 2.427 158 F HA 0.503 5.031 4.527 0.001 0.000 0.348 158 F C 0.136 175.873 175.800 -0.105 0.000 1.125 158 F CA -0.399 57.517 58.000 -0.140 0.000 0.989 158 F CB 1.510 40.465 39.000 -0.076 0.000 1.165 158 F HN 0.261 nan 8.300 nan 0.000 0.442 159 I N 5.496 126.040 120.570 -0.044 0.000 2.307 159 I HA 0.332 4.503 4.170 0.002 0.000 0.289 159 I C -0.889 175.236 176.117 0.014 0.000 1.021 159 I CA -0.597 60.689 61.300 -0.023 0.000 1.224 159 I CB 0.957 38.910 38.000 -0.079 0.000 1.376 159 I HN 0.317 nan 8.210 nan 0.000 0.470 160 I N 6.253 126.849 120.570 0.044 0.000 2.359 160 I HA 0.204 4.375 4.170 0.002 0.000 0.284 160 I C -0.010 176.133 176.117 0.043 0.000 1.018 160 I CA -0.511 60.820 61.300 0.052 0.000 1.173 160 I CB 1.238 39.275 38.000 0.061 0.000 1.326 160 I HN 0.435 nan 8.210 nan 0.000 0.462 161 Q N 6.081 125.908 119.800 0.045 0.000 2.465 161 Q HA 0.833 5.174 4.340 0.002 0.000 0.237 161 Q C -1.127 174.909 176.000 0.060 0.000 1.051 161 Q CA -0.317 55.514 55.803 0.047 0.000 0.874 161 Q CB 0.942 29.707 28.738 0.044 0.000 1.207 161 Q HN 0.774 nan 8.270 nan 0.000 0.508 162 A N 2.322 125.172 122.820 0.051 0.000 2.590 162 A HA 0.488 4.809 4.320 0.002 0.000 0.294 162 A C -0.781 176.817 177.584 0.023 0.000 1.046 162 A CA -0.776 51.290 52.037 0.049 0.000 0.684 162 A CB 0.409 19.441 19.000 0.055 0.000 1.279 162 A HN 0.652 nan 8.150 nan 0.000 0.415 163 C N 0.480 119.787 119.300 0.012 0.000 2.727 163 C HA 0.399 4.860 4.460 0.002 0.000 0.401 163 C C 1.543 176.520 174.990 -0.022 0.000 1.294 163 C CA 0.148 59.169 59.018 0.004 0.000 2.134 163 C CB -0.226 27.535 27.740 0.036 0.000 2.724 163 C HN 0.803 nan 8.230 nan 0.000 0.677 164 R N 0.996 121.493 120.500 -0.005 0.000 2.659 164 R HA 0.428 4.769 4.340 0.002 0.000 0.418 164 R C 0.419 176.721 176.300 0.002 0.000 1.076 164 R CA 0.362 56.460 56.100 -0.004 0.000 1.093 164 R CB 0.538 30.840 30.300 0.003 0.000 1.400 164 R HN 1.045 nan 8.270 nan 0.000 0.583 165 G N -0.072 108.732 108.800 0.006 0.000 2.340 165 G HA2 -0.160 3.801 3.960 0.002 0.000 0.282 165 G HA3 -0.160 3.801 3.960 0.002 0.000 0.282 165 G C -0.024 174.890 174.900 0.023 0.000 1.312 165 G CA -0.198 44.911 45.100 0.016 0.000 0.942 165 G HN 0.001 nan 8.290 nan 0.000 0.495 166 T N -1.781 112.785 114.554 0.020 0.000 3.228 166 T HA 0.478 4.829 4.350 0.002 0.000 0.278 166 T C 0.279 174.985 174.700 0.010 0.000 1.014 166 T CA 0.281 62.391 62.100 0.017 0.000 0.904 166 T CB 0.252 69.129 68.868 0.015 0.000 1.110 166 T HN 0.510 nan 8.240 nan 0.000 0.541 167 E N 1.268 121.474 120.200 0.009 0.000 2.366 167 E HA 0.481 4.832 4.350 0.002 0.000 0.266 167 E C -0.714 175.890 176.600 0.006 0.000 1.051 167 E CA -0.392 56.012 56.400 0.007 0.000 0.884 167 E CB 1.151 30.855 29.700 0.006 0.000 1.006 167 E HN 0.408 nan 8.360 nan 0.000 0.417 168 L N 2.142 123.368 121.223 0.004 0.000 2.346 168 L HA 0.287 4.628 4.340 0.002 0.000 0.276 168 L C -0.179 176.692 176.870 0.003 0.000 1.006 168 L CA -0.794 54.048 54.840 0.003 0.000 0.817 168 L CB 1.631 43.691 42.059 0.001 0.000 1.272 168 L HN 0.436 nan 8.230 nan 0.000 0.421 169 D N 1.772 122.174 120.400 0.004 0.000 2.359 169 D HA 0.105 4.746 4.640 0.002 0.000 0.230 169 D C 0.875 177.177 176.300 0.003 0.000 1.118 169 D CA -0.448 53.554 54.000 0.003 0.000 0.844 169 D CB 1.547 42.350 40.800 0.004 0.000 1.059 169 D HN 0.744 nan 8.370 nan 0.000 0.493 170 C N 2.666 121.967 119.300 0.002 0.000 2.472 170 C HA 0.442 4.903 4.460 0.002 0.000 0.278 170 C C 1.321 176.312 174.990 0.002 0.000 1.447 170 C CA 0.201 59.220 59.018 0.001 0.000 1.773 170 C CB -1.369 26.372 27.740 0.001 0.000 1.793 170 C HN 0.752 nan 8.230 nan 0.000 0.544 171 G N 0.558 109.359 108.800 0.002 0.000 2.888 171 G HA2 0.016 3.977 3.960 0.002 0.000 0.441 171 G HA3 0.016 3.977 3.960 0.002 0.000 0.441 171 G C -1.155 173.746 174.900 0.002 0.000 1.461 171 G CA 0.102 45.203 45.100 0.002 0.000 0.897 171 G HN 1.257 nan 8.290 nan 0.000 0.547 172 I N -0.449 120.122 120.570 0.002 0.000 2.619 172 I HA 0.645 4.816 4.170 0.002 0.000 0.292 172 I C -0.304 175.814 176.117 0.002 0.000 1.100 172 I CA -1.253 60.048 61.300 0.002 0.000 1.043 172 I CB 2.022 40.023 38.000 0.002 0.000 1.239 172 I HN 0.640 nan 8.210 nan 0.000 0.420 173 E N 4.285 124.486 120.200 0.001 0.000 2.366 173 E HA 0.293 4.644 4.350 0.002 0.000 0.266 173 E C 0.112 176.713 176.600 0.001 0.000 1.015 173 E CA 0.132 56.532 56.400 0.001 0.000 0.906 173 E CB 0.417 30.118 29.700 0.001 0.000 0.979 173 E HN 0.675 nan 8.360 nan 0.000 0.443 174 T N 0.000 114.555 114.554 0.001 0.000 3.816 174 T HA 0.000 4.351 4.350 0.002 0.000 0.228 174 T CA 0.000 62.101 62.100 0.001 0.000 1.349 174 T CB 0.000 68.869 68.868 0.002 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658