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 1fig_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQQSGPE LEKPGASVKI ScKASGFSLP GHNINWIVQR NGKSLEWIGN DATA SEQUENCE IPYYGGTNFN PKFKGKATLT VDKSSSTLYM HLQSEDSAVY YcARRRDGNF DATA SEQUENCE TYWGQGTLVT VSAAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXTWP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKI 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.285 176.300 -0.025 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 V N -1.043 118.840 119.914 -0.053 0.000 3.126 2 V HA 1.004 5.123 4.120 -0.002 0.000 0.314 2 V C -0.839 175.189 176.094 -0.109 0.000 1.138 2 V CA -0.455 61.773 62.300 -0.121 0.000 1.034 2 V CB 1.355 33.008 31.823 -0.285 0.000 1.075 2 V HN 0.990 nan 8.190 nan 0.000 0.442 3 Q N 0.861 120.585 119.800 -0.128 0.000 2.903 3 Q HA 0.444 4.782 4.340 -0.002 0.000 0.277 3 Q C -2.742 173.212 176.000 -0.078 0.000 0.933 3 Q CA -0.742 55.017 55.803 -0.073 0.000 0.822 3 Q CB 1.808 30.523 28.738 -0.038 0.000 1.693 3 Q HN 0.797 nan 8.270 nan 0.000 0.447 4 L N 3.539 124.734 121.223 -0.046 0.000 2.345 4 L HA 0.431 4.769 4.340 -0.002 0.000 0.274 4 L C -0.718 176.127 176.870 -0.040 0.000 0.999 4 L CA -0.406 54.400 54.840 -0.056 0.000 0.849 4 L CB 0.996 43.024 42.059 -0.051 0.000 1.220 4 L HN 0.746 nan 8.230 nan 0.000 0.422 5 Q N 3.140 122.913 119.800 -0.046 0.000 2.322 5 Q HA 0.416 4.755 4.340 -0.002 0.000 0.256 5 Q C -1.044 174.931 176.000 -0.042 0.000 0.960 5 Q CA 0.093 55.876 55.803 -0.034 0.000 0.934 5 Q CB 1.163 29.884 28.738 -0.029 0.000 1.200 5 Q HN 0.547 nan 8.270 nan 0.000 0.435 6 Q N 1.659 121.440 119.800 -0.031 0.000 2.375 6 Q HA 0.690 5.028 4.340 -0.002 0.000 0.271 6 Q C -1.342 174.654 176.000 -0.006 0.000 1.074 6 Q CA -0.805 54.984 55.803 -0.023 0.000 0.808 6 Q CB 2.470 31.187 28.738 -0.034 0.000 1.327 6 Q HN 0.719 nan 8.270 nan 0.000 0.441 7 S N 0.119 115.820 115.700 0.001 0.000 2.659 7 S HA 0.898 5.367 4.470 -0.002 0.000 0.312 7 S C -0.447 174.162 174.600 0.014 0.000 1.114 7 S CA -0.821 57.380 58.200 0.002 0.000 1.063 7 S CB 1.587 64.782 63.200 -0.008 0.000 0.996 7 S HN 0.747 nan 8.310 nan 0.000 0.478 8 G N 1.873 110.682 108.800 0.016 0.000 2.766 8 G HA2 0.861 4.819 3.960 -0.002 0.000 0.288 8 G HA3 0.861 4.819 3.960 -0.002 0.000 0.288 8 G C -3.284 171.620 174.900 0.007 0.000 1.408 8 G CA -1.469 43.645 45.100 0.024 0.000 0.852 8 G HN 0.564 nan 8.290 nan 0.000 0.487 9 P HA 0.640 nan 4.420 nan 0.000 0.293 9 P C -1.425 175.883 177.300 0.013 0.000 1.291 9 P CA -0.480 62.628 63.100 0.013 0.000 0.867 9 P CB 2.757 34.457 31.700 -0.001 0.000 1.074 10 E N 0.881 121.097 120.200 0.028 0.000 2.183 10 E HA 0.434 4.783 4.350 -0.002 0.000 0.271 10 E C -0.874 175.749 176.600 0.038 0.000 0.919 10 E CA -0.698 55.717 56.400 0.025 0.000 0.781 10 E CB 1.331 31.043 29.700 0.021 0.000 1.140 10 E HN 0.285 nan 8.360 nan 0.000 0.402 11 L N 3.020 124.271 121.223 0.046 0.000 2.280 11 L HA 0.476 4.815 4.340 -0.002 0.000 0.287 11 L C -0.830 176.085 176.870 0.076 0.000 1.023 11 L CA -0.199 54.688 54.840 0.078 0.000 0.819 11 L CB 0.716 42.850 42.059 0.124 0.000 1.212 11 L HN 0.560 nan 8.230 nan 0.000 0.420 12 E N 3.779 124.022 120.200 0.072 0.000 2.320 12 E HA 0.346 4.695 4.350 -0.002 0.000 0.264 12 E C -1.137 175.501 176.600 0.064 0.000 0.923 12 E CA -0.807 55.625 56.400 0.053 0.000 0.796 12 E CB 2.971 32.688 29.700 0.027 0.000 1.262 12 E HN 0.496 nan 8.360 nan 0.000 0.428 13 K N 1.137 121.565 120.400 0.046 0.000 2.120 13 K HA 0.274 4.593 4.320 -0.002 0.000 0.245 13 K C -2.341 174.280 176.600 0.036 0.000 1.024 13 K CA -1.555 54.757 56.287 0.042 0.000 0.906 13 K CB 0.148 32.664 32.500 0.026 0.000 1.051 13 K HN 0.032 nan 8.250 nan 0.000 0.491 14 P HA 0.100 nan 4.420 nan 0.000 0.270 14 P C -0.255 177.054 177.300 0.015 0.000 1.242 14 P CA 0.403 63.519 63.100 0.027 0.000 0.768 14 P CB 0.882 32.599 31.700 0.029 0.000 0.820 15 G N 2.451 111.256 108.800 0.007 0.000 3.134 15 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.195 15 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.195 15 G C 0.374 175.265 174.900 -0.014 0.000 1.054 15 G CA 0.077 45.176 45.100 -0.002 0.000 0.828 15 G HN 0.746 nan 8.290 nan 0.000 0.462 16 A N 0.426 123.237 122.820 -0.016 0.000 2.327 16 A HA 0.658 4.976 4.320 -0.002 0.000 0.255 16 A C 0.601 178.141 177.584 -0.073 0.000 1.099 16 A CA 1.042 53.061 52.037 -0.031 0.000 0.801 16 A CB 0.331 19.321 19.000 -0.016 0.000 1.062 16 A HN 1.227 nan 8.150 nan 0.000 0.496 17 S N 0.264 115.895 115.700 -0.115 0.000 2.532 17 S HA 0.413 4.881 4.470 -0.002 0.000 0.318 17 S C -0.576 173.889 174.600 -0.225 0.000 1.083 17 S CA -0.609 57.433 58.200 -0.264 0.000 1.131 17 S CB 0.968 63.922 63.200 -0.410 0.000 0.973 17 S HN 0.520 nan 8.310 nan 0.000 0.468 18 V N 4.079 123.873 119.914 -0.199 0.000 2.405 18 V HA 0.178 4.296 4.120 -0.002 0.000 0.264 18 V C 0.708 176.719 176.094 -0.139 0.000 1.048 18 V CA -0.309 61.918 62.300 -0.123 0.000 0.966 18 V CB 0.344 32.113 31.823 -0.090 0.000 1.015 18 V HN 0.752 nan 8.190 nan 0.000 0.477 19 K N 6.240 126.618 120.400 -0.038 0.000 2.228 19 K HA 0.377 4.696 4.320 -0.002 0.000 0.284 19 K C -0.484 176.122 176.600 0.008 0.000 1.088 19 K CA -0.139 56.181 56.287 0.056 0.000 0.941 19 K CB 0.046 32.636 32.500 0.150 0.000 1.158 19 K HN 0.604 nan 8.250 nan 0.000 0.438 20 I N 2.006 122.530 120.570 -0.077 0.000 2.793 20 I HA 0.272 4.441 4.170 -0.002 0.000 0.313 20 I C 0.036 176.024 176.117 -0.215 0.000 0.998 20 I CA -0.663 60.566 61.300 -0.120 0.000 1.140 20 I CB 2.010 39.903 38.000 -0.179 0.000 1.327 20 I HN 0.570 nan 8.210 nan 0.000 0.491 21 S N 1.982 117.595 115.700 -0.145 0.000 2.618 21 S HA 0.697 5.166 4.470 -0.002 0.000 0.277 21 S C -1.172 173.478 174.600 0.083 0.000 1.138 21 S CA -0.834 57.193 58.200 -0.288 0.000 0.844 21 S CB 1.950 64.808 63.200 -0.569 0.000 1.127 21 S HN 0.841 nan 8.310 nan 0.000 0.474 22 c N 1.098 119.730 118.600 0.053 0.000 2.880 22 c HA 0.728 5.297 4.570 -0.002 0.000 0.320 22 c C -1.828 172.243 174.090 -0.032 0.000 1.176 22 c CA -0.483 55.841 56.329 -0.009 0.000 1.390 22 c CB 0.844 43.277 42.510 -0.128 0.000 1.846 22 c HN 1.019 nan 8.230 nan 0.000 0.478 23 K N 4.252 124.624 120.400 -0.048 0.000 2.425 23 K HA 0.628 4.947 4.320 -0.002 0.000 0.259 23 K C -0.211 176.358 176.600 -0.052 0.000 0.978 23 K CA -0.079 56.187 56.287 -0.034 0.000 0.883 23 K CB 1.751 34.234 32.500 -0.029 0.000 1.110 23 K HN 0.822 nan 8.250 nan 0.000 0.436 24 A N 2.168 124.953 122.820 -0.058 0.000 2.409 24 A HA 0.315 4.633 4.320 -0.002 0.000 0.267 24 A C -0.316 177.214 177.584 -0.089 0.000 1.127 24 A CA -0.097 51.884 52.037 -0.094 0.000 0.795 24 A CB 0.295 19.211 19.000 -0.141 0.000 1.061 24 A HN 0.545 nan 8.150 nan 0.000 0.502 25 S N 1.111 116.758 115.700 -0.088 0.000 2.789 25 S HA 0.646 5.114 4.470 -0.002 0.000 0.286 25 S C 0.712 175.269 174.600 -0.073 0.000 1.153 25 S CA 0.155 58.312 58.200 -0.071 0.000 1.084 25 S CB 1.180 64.349 63.200 -0.051 0.000 1.036 25 S HN 1.998 nan 8.310 nan 0.000 0.484 26 G N 2.530 111.294 108.800 -0.060 0.000 3.006 26 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.195 26 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.195 26 G C -0.296 174.630 174.900 0.043 0.000 1.034 26 G CA -0.390 44.694 45.100 -0.027 0.000 0.807 26 G HN 0.554 nan 8.290 nan 0.000 0.469 27 F N 2.213 122.088 119.950 -0.126 0.000 2.561 27 F HA 0.793 5.319 4.527 -0.003 0.000 0.384 27 F C 0.699 176.451 175.800 -0.081 0.000 1.131 27 F CA -0.267 57.696 58.000 -0.061 0.000 1.133 27 F CB 1.286 40.302 39.000 0.026 0.000 1.506 27 F HN 0.049 nan 8.300 nan 0.000 0.499 28 S N 1.908 117.239 115.700 -0.615 0.000 2.537 28 S HA 0.113 4.581 4.470 -0.002 0.000 0.286 28 S C 0.878 175.388 174.600 -0.151 0.000 1.299 28 S CA -0.384 57.572 58.200 -0.405 0.000 1.067 28 S CB 0.800 63.670 63.200 -0.551 0.000 0.864 28 S HN 0.513 nan 8.310 nan 0.000 0.494 29 L N 4.720 125.814 121.223 -0.215 0.000 2.034 29 L HA 0.112 4.451 4.340 -0.002 0.000 0.203 29 L C -1.190 175.617 176.870 -0.106 0.000 1.074 29 L CA 1.011 55.731 54.840 -0.199 0.000 0.748 29 L CB -1.271 40.660 42.059 -0.213 0.000 0.905 29 L HN 0.478 nan 8.230 nan 0.000 0.439 30 P HA 0.059 nan 4.420 nan 0.000 0.208 30 P C -0.112 177.231 177.300 0.072 0.000 1.341 30 P CA 1.125 64.150 63.100 -0.125 0.000 1.235 30 P CB -0.734 30.756 31.700 -0.351 0.000 1.764 31 G N 0.520 109.423 108.800 0.173 0.000 2.421 31 G HA2 0.102 4.060 3.960 -0.002 0.000 0.360 31 G HA3 0.102 4.060 3.960 -0.002 0.000 0.360 31 G C -1.110 173.940 174.900 0.251 0.000 1.219 31 G CA -0.860 44.350 45.100 0.184 0.000 1.257 31 G HN 0.690 nan 8.290 nan 0.000 0.609 32 H N 0.060 119.209 119.070 0.133 0.000 2.967 32 H HA 0.466 5.020 4.556 -0.003 0.000 0.279 32 H C -1.320 174.072 175.328 0.107 0.000 1.227 32 H CA -0.633 55.493 56.048 0.130 0.000 1.549 32 H CB 1.160 30.995 29.762 0.123 0.000 1.984 32 H HN 0.370 nan 8.280 nan 0.000 0.505 33 N N 3.190 121.989 118.700 0.165 0.000 2.369 33 N HA 0.272 5.010 4.740 -0.002 0.000 0.287 33 N C -1.234 174.327 175.510 0.085 0.000 1.067 33 N CA -0.591 52.548 53.050 0.149 0.000 0.888 33 N CB 2.386 40.955 38.487 0.136 0.000 1.616 33 N HN 0.341 nan 8.380 nan 0.000 0.482 34 I N 2.589 123.202 120.570 0.071 0.000 2.287 34 I HA 0.212 4.381 4.170 -0.002 0.000 0.290 34 I C 0.134 176.202 176.117 -0.082 0.000 1.069 34 I CA -0.365 60.894 61.300 -0.069 0.000 1.237 34 I CB -0.306 37.690 38.000 -0.008 0.000 1.418 34 I HN 0.197 nan 8.210 nan 0.000 0.481 35 N N 5.668 124.202 118.700 -0.277 0.000 2.479 35 N HA 0.217 4.955 4.740 -0.002 0.000 0.285 35 N C -1.117 174.210 175.510 -0.306 0.000 1.075 35 N CA -0.345 52.589 53.050 -0.193 0.000 0.967 35 N CB 1.484 39.887 38.487 -0.140 0.000 1.137 35 N HN 0.369 nan 8.380 nan 0.000 0.472 36 W N 2.750 123.894 121.300 -0.262 0.000 2.282 36 W HA 0.462 5.120 4.660 -0.003 0.000 0.322 36 W C 0.011 176.451 176.519 -0.131 0.000 1.011 36 W CA -0.408 56.843 57.345 -0.156 0.000 1.392 36 W CB 0.231 29.598 29.460 -0.156 0.000 1.215 36 W HN 0.281 nan 8.180 nan 0.000 0.394 37 I N 3.282 123.943 120.570 0.151 0.000 2.577 37 I HA 0.487 4.655 4.170 -0.002 0.000 0.300 37 I C -0.113 176.204 176.117 0.333 0.000 0.990 37 I CA -1.135 60.322 61.300 0.261 0.000 1.283 37 I CB 1.296 39.457 38.000 0.268 0.000 1.411 37 I HN 0.044 nan 8.210 nan 0.000 0.515 38 V N 5.108 125.185 119.914 0.271 0.000 2.638 38 V HA 0.430 4.549 4.120 -0.002 0.000 0.306 38 V C -0.981 175.217 176.094 0.173 0.000 1.052 38 V CA -0.308 62.089 62.300 0.162 0.000 0.885 38 V CB 1.775 33.656 31.823 0.097 0.000 0.999 38 V HN 0.862 nan 8.190 nan 0.000 0.424 39 Q N 5.989 125.848 119.800 0.099 0.000 2.307 39 Q HA 0.516 4.855 4.340 -0.002 0.000 0.262 39 Q C -0.496 175.522 176.000 0.029 0.000 0.961 39 Q CA -0.840 55.036 55.803 0.120 0.000 0.882 39 Q CB 1.241 30.083 28.738 0.173 0.000 1.264 39 Q HN 0.747 nan 8.270 nan 0.000 0.446 40 R N 2.473 123.009 120.500 0.059 0.000 2.582 40 R HA 0.155 4.494 4.340 -0.002 0.000 0.271 40 R C 0.032 176.347 176.300 0.026 0.000 1.078 40 R CA -0.382 55.743 56.100 0.041 0.000 1.127 40 R CB 0.445 30.786 30.300 0.068 0.000 1.038 40 R HN 0.708 nan 8.270 nan 0.000 0.500 41 N N 0.856 119.566 118.700 0.018 0.000 2.452 41 N HA -0.052 4.687 4.740 -0.002 0.000 0.266 41 N C 0.631 176.160 175.510 0.032 0.000 1.209 41 N CA 1.250 54.312 53.050 0.019 0.000 0.929 41 N CB 0.467 38.968 38.487 0.024 0.000 1.063 41 N HN 0.741 nan 8.380 nan 0.000 0.472 42 G N 2.863 111.682 108.800 0.032 0.000 2.244 42 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.274 42 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.274 42 G C 0.453 175.376 174.900 0.037 0.000 1.002 42 G CA 1.568 46.689 45.100 0.035 0.000 0.740 42 G HN 0.700 nan 8.290 nan 0.000 0.516 43 K N -1.416 119.010 120.400 0.042 0.000 3.271 43 K HA 0.699 5.018 4.320 -0.002 0.000 0.309 43 K C 0.554 177.189 176.600 0.058 0.000 0.985 43 K CA 0.075 56.392 56.287 0.049 0.000 1.306 43 K CB 0.362 32.895 32.500 0.054 0.000 3.443 43 K HN 0.234 nan 8.250 nan 0.000 1.110 44 S N -0.249 115.495 115.700 0.075 0.000 2.745 44 S HA 0.610 5.078 4.470 -0.002 0.000 0.306 44 S C -1.087 173.585 174.600 0.120 0.000 1.137 44 S CA -0.879 57.375 58.200 0.089 0.000 0.900 44 S CB 0.584 63.837 63.200 0.087 0.000 1.176 44 S HN 0.322 nan 8.310 nan 0.000 0.520 45 L N 1.560 122.870 121.223 0.145 0.000 2.416 45 L HA 0.708 5.046 4.340 -0.002 0.000 0.262 45 L C 0.104 177.102 176.870 0.213 0.000 1.093 45 L CA -0.518 54.442 54.840 0.200 0.000 0.801 45 L CB 0.941 43.140 42.059 0.233 0.000 1.191 45 L HN 0.889 nan 8.230 nan 0.000 0.459 46 E N -0.347 120.010 120.200 0.261 0.000 2.432 46 E HA 0.313 4.661 4.350 -0.002 0.000 0.279 46 E C -2.019 174.801 176.600 0.367 0.000 1.099 46 E CA -1.062 55.519 56.400 0.302 0.000 0.859 46 E CB 1.411 31.290 29.700 0.299 0.000 1.402 46 E HN 0.493 nan 8.360 nan 0.000 0.451 47 W N 1.314 122.708 121.300 0.157 0.000 2.936 47 W HA 0.587 5.246 4.660 -0.002 0.000 0.338 47 W C -0.688 175.876 176.519 0.075 0.000 1.121 47 W CA -0.616 56.799 57.345 0.116 0.000 1.209 47 W CB 1.403 30.953 29.460 0.149 0.000 1.420 47 W HN 0.619 nan 8.180 nan 0.000 0.516 48 I N 3.127 123.429 120.570 -0.447 0.000 2.594 48 I HA 0.503 4.671 4.170 -0.002 0.000 0.237 48 I C 1.258 177.017 176.117 -0.597 0.000 1.071 48 I CA 0.914 61.895 61.300 -0.531 0.000 1.427 48 I CB -0.262 37.447 38.000 -0.485 0.000 1.218 48 I HN 0.580 nan 8.210 nan 0.000 0.444 49 G N 0.296 108.444 108.800 -1.086 0.000 2.320 49 G HA2 0.307 4.266 3.960 -0.002 0.000 0.296 49 G HA3 0.307 4.266 3.960 -0.002 0.000 0.296 49 G C -2.162 172.310 174.900 -0.713 0.000 1.306 49 G CA -0.600 43.861 45.100 -1.066 0.000 0.836 49 G HN 0.317 nan 8.290 nan 0.000 0.517 50 N N -1.351 117.117 118.700 -0.387 0.000 2.405 50 N HA 0.819 5.558 4.740 -0.002 0.000 0.285 50 N C -0.563 174.878 175.510 -0.114 0.000 1.262 50 N CA -0.639 52.341 53.050 -0.116 0.000 0.773 50 N CB 2.357 40.903 38.487 0.099 0.000 1.490 50 N HN 0.919 nan 8.380 nan 0.000 0.486 51 I N -1.486 119.093 120.570 0.016 0.000 4.371 51 I HA 0.703 4.871 4.170 -0.002 0.000 0.216 51 I C -2.430 173.743 176.117 0.093 0.000 0.978 51 I CA -1.960 59.357 61.300 0.029 0.000 1.572 51 I CB 1.924 39.956 38.000 0.054 0.000 1.275 51 I HN 0.534 nan 8.210 nan 0.000 0.399 52 P HA 0.331 nan 4.420 nan 0.000 0.311 52 P C -1.500 175.897 177.300 0.161 0.000 1.747 52 P CA 0.216 63.380 63.100 0.107 0.000 1.333 52 P CB 0.658 32.374 31.700 0.027 0.000 1.931 53 Y N -1.284 118.991 120.300 -0.041 0.000 3.078 53 Y HA 0.167 4.715 4.550 -0.003 0.000 0.146 53 Y C -0.626 175.161 175.900 -0.189 0.000 0.993 53 Y CA 0.202 58.200 58.100 -0.170 0.000 1.845 53 Y CB 0.099 38.405 38.460 -0.256 0.000 1.319 53 Y HN -0.246 nan 8.280 nan 0.000 0.262 54 Y N 0.008 120.300 120.300 -0.012 0.000 2.612 54 Y HA 0.605 5.153 4.550 -0.003 0.000 0.334 54 Y C 1.411 177.300 175.900 -0.018 0.000 1.227 54 Y CA -0.297 57.748 58.100 -0.092 0.000 1.356 54 Y CB 0.684 39.092 38.460 -0.086 0.000 1.534 54 Y HN 0.191 nan 8.280 nan 0.000 0.576 55 G N -0.533 108.354 108.800 0.146 0.000 4.291 55 G HA2 0.371 4.330 3.960 -0.002 0.000 0.304 55 G HA3 0.371 4.330 3.960 -0.002 0.000 0.304 55 G C 0.164 175.088 174.900 0.040 0.000 1.264 55 G CA -0.261 44.882 45.100 0.072 0.000 1.039 55 G HN 0.840 nan 8.290 nan 0.000 0.578 56 G N 0.983 109.816 108.800 0.054 0.000 2.353 56 G HA2 0.413 4.371 3.960 -0.002 0.000 0.239 56 G HA3 0.413 4.371 3.960 -0.002 0.000 0.239 56 G C 0.192 175.047 174.900 -0.075 0.000 1.295 56 G CA 0.443 45.548 45.100 0.009 0.000 0.884 56 G HN 0.526 nan 8.290 nan 0.000 0.537 57 T N -0.168 114.298 114.554 -0.148 0.000 3.066 57 T HA 0.349 4.697 4.350 -0.002 0.000 0.318 57 T C -0.690 173.798 174.700 -0.354 0.000 0.979 57 T CA -1.193 60.657 62.100 -0.415 0.000 1.025 57 T CB 1.158 69.683 68.868 -0.571 0.000 1.002 57 T HN 0.372 nan 8.240 nan 0.000 0.453 58 N N 2.454 120.982 118.700 -0.286 0.000 2.438 58 N HA 0.653 5.391 4.740 -0.002 0.000 0.282 58 N C -1.283 174.133 175.510 -0.157 0.000 1.037 58 N CA -0.544 52.477 53.050 -0.049 0.000 0.942 58 N CB 0.810 39.379 38.487 0.137 0.000 1.136 58 N HN 0.463 nan 8.380 nan 0.000 0.481 59 F N 0.095 120.116 119.950 0.118 0.000 2.588 59 F HA 0.336 4.861 4.527 -0.002 0.000 0.314 59 F C 0.737 176.632 175.800 0.159 0.000 1.069 59 F CA -1.215 56.809 58.000 0.040 0.000 0.931 59 F CB 1.393 40.411 39.000 0.031 0.000 1.260 59 F HN 0.341 nan 8.300 nan 0.000 0.465 60 N N 4.342 123.293 118.700 0.419 0.000 2.475 60 N HA 0.148 4.886 4.740 -0.002 0.000 0.267 60 N C -2.169 173.519 175.510 0.296 0.000 1.169 60 N CA -1.318 51.995 53.050 0.438 0.000 0.947 60 N CB 1.048 39.852 38.487 0.528 0.000 1.061 60 N HN 0.176 nan 8.380 nan 0.000 0.466 61 P HA -0.022 nan 4.420 nan 0.000 0.238 61 P C -0.343 176.995 177.300 0.064 0.000 1.649 61 P CA 0.855 64.032 63.100 0.129 0.000 0.960 61 P CB 0.057 31.829 31.700 0.120 0.000 1.911 62 K N -0.394 120.019 120.400 0.021 0.000 2.963 62 K HA 0.062 4.380 4.320 -0.002 0.000 0.194 62 K C -0.359 176.108 176.600 -0.222 0.000 2.210 62 K CA -0.158 56.044 56.287 -0.141 0.000 1.462 62 K CB 0.025 32.364 32.500 -0.268 0.000 2.492 62 K HN -0.075 nan 8.250 nan 0.000 0.563 63 F N 3.933 123.874 119.950 -0.014 0.000 2.515 63 F HA 0.368 4.893 4.527 -0.003 0.000 0.353 63 F C -0.374 175.243 175.800 -0.304 0.000 1.213 63 F CA 0.243 58.181 58.000 -0.104 0.000 1.194 63 F CB 0.574 39.546 39.000 -0.047 0.000 1.488 63 F HN -0.123 nan 8.300 nan 0.000 0.619 64 K N 0.591 120.890 120.400 -0.169 0.000 2.535 64 K HA 0.569 4.888 4.320 -0.002 0.000 0.251 64 K C 0.507 176.993 176.600 -0.191 0.000 0.942 64 K CA -0.323 55.782 56.287 -0.302 0.000 0.798 64 K CB 2.275 34.666 32.500 -0.181 0.000 1.267 64 K HN 0.477 nan 8.250 nan 0.000 0.434 65 G N 2.385 111.072 108.800 -0.188 0.000 2.420 65 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.221 65 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.221 65 G C 0.259 175.120 174.900 -0.065 0.000 1.117 65 G CA -0.072 44.968 45.100 -0.101 0.000 0.657 65 G HN 0.525 nan 8.290 nan 0.000 0.512 66 K N 1.195 121.569 120.400 -0.044 0.000 2.675 66 K HA 0.653 4.972 4.320 -0.002 0.000 0.213 66 K C 0.131 176.714 176.600 -0.029 0.000 1.074 66 K CA 0.590 56.875 56.287 -0.003 0.000 1.172 66 K CB 1.030 33.578 32.500 0.080 0.000 0.927 66 K HN 1.004 nan 8.250 nan 0.000 0.471 67 A N 0.975 123.737 122.820 -0.097 0.000 2.579 67 A HA 0.263 4.581 4.320 -0.002 0.000 0.288 67 A C -0.780 176.729 177.584 -0.125 0.000 1.079 67 A CA -0.638 51.308 52.037 -0.151 0.000 0.889 67 A CB 0.807 19.653 19.000 -0.257 0.000 1.439 67 A HN 0.054 nan 8.150 nan 0.000 0.399 68 T N 3.024 117.565 114.554 -0.022 0.000 2.912 68 T HA 0.480 4.829 4.350 -0.002 0.000 0.326 68 T C -0.712 173.986 174.700 -0.003 0.000 1.080 68 T CA -0.187 61.929 62.100 0.027 0.000 1.000 68 T CB 0.397 69.254 68.868 -0.017 0.000 1.008 68 T HN 0.386 nan 8.240 nan 0.000 0.473 69 L N 4.200 125.460 121.223 0.062 0.000 2.264 69 L HA 0.605 4.944 4.340 -0.002 0.000 0.289 69 L C 0.225 177.094 176.870 -0.001 0.000 1.044 69 L CA 0.260 55.059 54.840 -0.067 0.000 0.807 69 L CB 0.977 42.993 42.059 -0.071 0.000 1.192 69 L HN 0.700 nan 8.230 nan 0.000 0.425 70 T N 1.474 116.052 114.554 0.039 0.000 2.993 70 T HA 0.494 4.843 4.350 -0.002 0.000 0.312 70 T C -0.838 173.941 174.700 0.131 0.000 1.115 70 T CA -0.615 61.519 62.100 0.057 0.000 1.027 70 T CB 1.711 70.567 68.868 -0.019 0.000 1.116 70 T HN 0.204 nan 8.240 nan 0.000 0.464 71 V N 2.661 122.634 119.914 0.098 0.000 2.532 71 V HA 0.627 4.745 4.120 -0.002 0.000 0.295 71 V C -0.964 175.161 176.094 0.052 0.000 1.041 71 V CA -0.562 61.809 62.300 0.118 0.000 0.926 71 V CB 1.421 33.307 31.823 0.105 0.000 0.992 71 V HN 1.112 nan 8.190 nan 0.000 0.457 72 D N 3.386 123.819 120.400 0.054 0.000 2.228 72 D HA 0.443 5.082 4.640 -0.002 0.000 0.247 72 D C 0.412 176.727 176.300 0.026 0.000 0.995 72 D CA -0.711 53.290 54.000 0.002 0.000 0.903 72 D CB 1.613 42.394 40.800 -0.031 0.000 1.205 72 D HN 0.542 nan 8.370 nan 0.000 0.459 73 K N 1.103 121.506 120.400 0.006 0.000 1.984 73 K HA -0.100 4.219 4.320 -0.002 0.000 0.219 73 K C 1.552 178.165 176.600 0.022 0.000 1.033 73 K CA 0.945 57.241 56.287 0.015 0.000 0.983 73 K CB -1.180 31.316 32.500 -0.006 0.000 0.762 73 K HN 0.483 nan 8.250 nan 0.000 0.445 74 S N 0.593 116.299 115.700 0.011 0.000 2.068 74 S HA -0.320 4.149 4.470 -0.002 0.000 0.498 74 S C 0.772 175.380 174.600 0.012 0.000 0.963 74 S CA 1.914 60.120 58.200 0.010 0.000 3.049 74 S CB -1.660 61.544 63.200 0.006 0.000 2.163 74 S HN 0.469 nan 8.310 nan 0.000 0.541 75 S N 1.003 116.715 115.700 0.020 0.000 2.269 75 S HA 0.636 5.105 4.470 -0.002 0.000 0.194 75 S C 0.578 175.201 174.600 0.038 0.000 1.547 75 S CA -0.026 58.186 58.200 0.021 0.000 1.186 75 S CB 1.000 64.214 63.200 0.023 0.000 1.069 75 S HN 0.794 nan 8.310 nan 0.000 0.473 76 S N 0.432 116.149 115.700 0.028 0.000 2.853 76 S HA -0.219 4.250 4.470 -0.002 0.000 0.317 76 S C 0.704 175.334 174.600 0.050 0.000 1.307 76 S CA 1.628 59.842 58.200 0.023 0.000 1.101 76 S CB -1.741 61.452 63.200 -0.013 0.000 1.242 76 S HN 0.740 nan 8.310 nan 0.000 0.741 77 T N 3.272 117.889 114.554 0.104 0.000 2.882 77 T HA 0.571 4.920 4.350 -0.002 0.000 0.287 77 T C -0.009 174.823 174.700 0.220 0.000 0.992 77 T CA -0.591 61.593 62.100 0.140 0.000 1.076 77 T CB 0.943 69.925 68.868 0.191 0.000 0.961 77 T HN 0.051 nan 8.240 nan 0.000 0.490 78 L N 3.111 124.440 121.223 0.177 0.000 2.307 78 L HA 0.528 4.866 4.340 -0.002 0.000 0.284 78 L C -0.691 176.320 176.870 0.235 0.000 1.023 78 L CA -0.699 54.304 54.840 0.271 0.000 0.810 78 L CB 0.786 43.038 42.059 0.322 0.000 1.231 78 L HN 0.678 nan 8.230 nan 0.000 0.423 79 Y N 2.526 122.862 120.300 0.060 0.000 2.587 79 Y HA 0.698 5.246 4.550 -0.003 0.000 0.337 79 Y C 0.259 175.917 175.900 -0.405 0.000 1.065 79 Y CA -0.708 57.336 58.100 -0.095 0.000 1.126 79 Y CB 2.377 40.795 38.460 -0.071 0.000 1.279 79 Y HN 0.500 nan 8.280 nan 0.000 0.489 80 M N 2.434 121.790 119.600 -0.406 0.000 2.371 80 M HA 0.345 4.824 4.480 -0.002 0.000 0.287 80 M C -2.256 173.889 176.300 -0.257 0.000 1.149 80 M CA -0.369 54.571 55.300 -0.599 0.000 0.929 80 M CB 1.962 33.757 32.600 -1.342 0.000 1.683 80 M HN 0.851 nan 8.290 nan 0.000 0.470 81 H N 5.897 124.807 119.070 -0.266 0.000 2.894 81 H HA 0.696 5.250 4.556 -0.002 0.000 0.367 81 H C -2.409 172.824 175.328 -0.160 0.000 1.144 81 H CA -0.546 55.399 56.048 -0.173 0.000 1.180 81 H CB 1.864 31.568 29.762 -0.096 0.000 1.758 81 H HN 0.735 nan 8.280 nan 0.000 0.541 82 L N 4.387 125.604 121.223 -0.010 0.000 2.982 82 L HA 0.141 4.480 4.340 -0.002 0.000 0.262 82 L C -1.107 175.778 176.870 0.026 0.000 0.932 82 L CA -0.217 54.631 54.840 0.013 0.000 1.058 82 L CB 2.054 44.116 42.059 0.005 0.000 1.665 82 L HN 0.714 nan 8.230 nan 0.000 0.499 83 Q N 0.955 120.779 119.800 0.041 0.000 2.347 83 Q HA 0.382 4.721 4.340 -0.002 0.000 0.271 83 Q C 0.418 176.451 176.000 0.056 0.000 1.064 83 Q CA -0.431 55.396 55.803 0.041 0.000 0.800 83 Q CB 2.391 31.147 28.738 0.032 0.000 1.304 83 Q HN 0.676 nan 8.270 nan 0.000 0.438 84 S N 2.416 118.148 115.700 0.053 0.000 2.468 84 S HA -0.253 4.215 4.470 -0.002 0.000 0.259 84 S C 0.419 175.056 174.600 0.062 0.000 1.038 84 S CA 2.219 60.455 58.200 0.060 0.000 1.001 84 S CB -0.133 63.099 63.200 0.053 0.000 0.773 84 S HN 0.636 nan 8.310 nan 0.000 0.500 85 E N -0.124 120.114 120.200 0.065 0.000 2.498 85 E HA 0.135 4.483 4.350 -0.002 0.000 0.203 85 E C 0.725 177.377 176.600 0.087 0.000 1.013 85 E CA -0.062 56.379 56.400 0.069 0.000 0.927 85 E CB 0.131 29.870 29.700 0.065 0.000 1.012 85 E HN 0.195 nan 8.360 nan 0.000 0.482 86 D N 0.663 121.128 120.400 0.109 0.000 2.363 86 D HA -0.003 4.635 4.640 -0.002 0.000 0.220 86 D C -0.041 176.328 176.300 0.115 0.000 0.994 86 D CA 0.397 54.493 54.000 0.159 0.000 0.890 86 D CB 0.018 40.932 40.800 0.191 0.000 0.906 86 D HN -0.067 nan 8.370 nan 0.000 0.530 87 S N 0.796 116.540 115.700 0.072 0.000 3.570 87 S HA 0.393 4.861 4.470 -0.002 0.000 0.259 87 S C 0.354 174.945 174.600 -0.015 0.000 1.150 87 S CA -0.231 57.994 58.200 0.042 0.000 1.139 87 S CB -0.062 63.170 63.200 0.053 0.000 1.624 87 S HN 0.289 nan 8.310 nan 0.000 0.525 88 A N 2.012 124.770 122.820 -0.103 0.000 2.765 88 A HA 0.857 5.175 4.320 -0.002 0.000 0.305 88 A C -0.332 177.032 177.584 -0.367 0.000 1.229 88 A CA -0.544 51.374 52.037 -0.199 0.000 0.653 88 A CB 0.362 19.238 19.000 -0.207 0.000 1.375 88 A HN 0.802 nan 8.150 nan 0.000 0.540 89 V N -2.788 116.860 119.914 -0.444 0.000 3.093 89 V HA 0.930 5.048 4.120 -0.002 0.000 0.320 89 V C -0.992 174.634 176.094 -0.780 0.000 1.093 89 V CA -0.764 61.245 62.300 -0.486 0.000 1.016 89 V CB 1.336 32.969 31.823 -0.316 0.000 1.096 89 V HN 0.862 nan 8.190 nan 0.000 0.452 90 Y N 0.182 120.329 120.300 -0.255 0.000 2.545 90 Y HA 0.828 5.376 4.550 -0.003 0.000 0.348 90 Y C -0.774 174.869 175.900 -0.428 0.000 1.002 90 Y CA -0.727 57.273 58.100 -0.167 0.000 1.039 90 Y CB 2.150 40.665 38.460 0.092 0.000 1.271 90 Y HN 0.704 nan 8.280 nan 0.000 0.467 91 Y N -0.384 120.013 120.300 0.160 0.000 2.634 91 Y HA 0.663 5.212 4.550 -0.001 0.000 0.340 91 Y C -0.547 174.987 175.900 -0.611 0.000 1.058 91 Y CA -1.463 56.579 58.100 -0.097 0.000 1.081 91 Y CB 1.953 40.479 38.460 0.111 0.000 1.295 91 Y HN 0.718 nan 8.280 nan 0.000 0.487 92 c N 1.545 119.886 118.600 -0.431 0.000 2.712 92 c HA 0.987 5.556 4.570 -0.002 0.000 0.308 92 c C -0.865 172.952 174.090 -0.455 0.000 1.201 92 c CA -0.188 55.701 56.329 -0.734 0.000 1.554 92 c CB 0.049 42.160 42.510 -0.664 0.000 2.117 92 c HN 0.934 nan 8.230 nan 0.000 0.480 93 A N 4.542 127.028 122.820 -0.556 0.000 2.587 93 A HA 0.959 5.278 4.320 -0.002 0.000 0.293 93 A C -1.228 176.158 177.584 -0.330 0.000 1.087 93 A CA -0.609 51.058 52.037 -0.616 0.000 0.692 93 A CB 1.548 19.674 19.000 -1.458 0.000 1.291 93 A HN 1.022 nan 8.150 nan 0.000 0.407 94 R N 0.137 120.613 120.500 -0.040 0.000 2.698 94 R HA 0.576 4.914 4.340 -0.002 0.000 0.275 94 R C -0.903 175.459 176.300 0.104 0.000 1.001 94 R CA -0.764 55.389 56.100 0.088 0.000 0.896 94 R CB 1.497 31.933 30.300 0.227 0.000 1.218 94 R HN 0.936 nan 8.270 nan 0.000 0.462 95 R N 2.654 123.081 120.500 -0.121 0.000 2.234 95 R HA 0.268 4.607 4.340 -0.002 0.000 0.324 95 R C 0.395 176.551 176.300 -0.240 0.000 1.054 95 R CA -0.418 55.585 56.100 -0.161 0.000 0.912 95 R CB 1.285 31.464 30.300 -0.201 0.000 1.030 95 R HN 0.700 nan 8.270 nan 0.000 0.455 96 R N 1.803 122.196 120.500 -0.178 0.000 2.121 96 R HA 0.180 4.519 4.340 -0.002 0.000 0.206 96 R C -0.062 176.185 176.300 -0.089 0.000 1.094 96 R CA 0.877 56.827 56.100 -0.250 0.000 1.055 96 R CB 0.446 30.638 30.300 -0.179 0.000 0.964 96 R HN 0.792 nan 8.270 nan 0.000 0.473 97 D N -2.117 118.240 120.400 -0.072 0.000 2.636 97 D HA 0.271 4.909 4.640 -0.002 0.000 0.236 97 D C -0.119 176.163 176.300 -0.029 0.000 1.176 97 D CA -0.323 53.656 54.000 -0.036 0.000 1.081 97 D CB 0.992 41.762 40.800 -0.050 0.000 1.213 97 D HN 0.269 nan 8.370 nan 0.000 0.633 98 G N 0.742 109.524 108.800 -0.031 0.000 3.814 98 G HA2 0.024 3.982 3.960 -0.002 0.000 0.293 98 G HA3 0.024 3.982 3.960 -0.002 0.000 0.293 98 G C 0.761 175.622 174.900 -0.064 0.000 1.243 98 G CA -0.263 44.814 45.100 -0.038 0.000 1.053 98 G HN 0.348 nan 8.290 nan 0.000 0.562 99 N N 0.361 119.013 118.700 -0.082 0.000 1.971 99 N HA 0.157 4.896 4.740 -0.002 0.000 0.231 99 N C -0.254 175.159 175.510 -0.162 0.000 1.062 99 N CA 0.089 53.075 53.050 -0.107 0.000 1.093 99 N CB -0.243 38.182 38.487 -0.105 0.000 1.429 99 N HN 0.017 nan 8.380 nan 0.000 0.556 100 F N 0.154 120.087 119.950 -0.029 0.000 2.404 100 F HA 0.448 4.974 4.527 -0.002 0.000 0.339 100 F C 1.559 177.465 175.800 0.176 0.000 1.105 100 F CA -0.867 57.097 58.000 -0.060 0.000 1.087 100 F CB 1.361 40.097 39.000 -0.439 0.000 1.143 100 F HN 0.166 nan 8.300 nan 0.000 0.491 101 T N 0.027 114.698 114.554 0.195 0.000 2.866 101 T HA -0.046 4.302 4.350 -0.002 0.000 0.250 101 T C 0.100 174.935 174.700 0.224 0.000 1.033 101 T CA 1.029 63.166 62.100 0.062 0.000 1.145 101 T CB -0.263 68.417 68.868 -0.314 0.000 0.866 101 T HN 0.311 nan 8.240 nan 0.000 0.434 102 Y N 1.322 121.746 120.300 0.206 0.000 2.691 102 Y HA 0.347 4.896 4.550 -0.003 0.000 0.338 102 Y C -0.499 175.522 175.900 0.201 0.000 1.148 102 Y CA -1.957 56.239 58.100 0.161 0.000 1.430 102 Y CB -0.629 37.862 38.460 0.052 0.000 1.303 102 Y HN 0.203 nan 8.280 nan 0.000 0.499 103 W N 0.690 122.038 121.300 0.080 0.000 2.298 103 W HA 0.652 5.310 4.660 -0.003 0.000 0.358 103 W C 0.840 177.367 176.519 0.013 0.000 1.241 103 W CA -1.004 56.331 57.345 -0.017 0.000 1.385 103 W CB 0.457 29.828 29.460 -0.149 0.000 1.225 103 W HN 0.453 nan 8.180 nan 0.000 0.654 104 G N -0.169 108.799 108.800 0.280 0.000 2.574 104 G HA2 0.415 4.373 3.960 -0.002 0.000 0.248 104 G HA3 0.415 4.373 3.960 -0.002 0.000 0.248 104 G C -0.335 174.722 174.900 0.260 0.000 1.422 104 G CA -0.431 44.776 45.100 0.180 0.000 1.051 104 G HN 0.419 nan 8.290 nan 0.000 0.560 105 Q N -0.908 118.983 119.800 0.151 0.000 2.447 105 Q HA 0.482 4.821 4.340 -0.002 0.000 0.180 105 Q C 0.518 176.584 176.000 0.109 0.000 1.135 105 Q CA 0.288 56.160 55.803 0.116 0.000 1.206 105 Q CB -0.241 28.524 28.738 0.044 0.000 1.351 105 Q HN 0.626 nan 8.270 nan 0.000 0.646 106 G N 0.672 109.488 108.800 0.026 0.000 2.504 106 G HA2 0.427 4.385 3.960 -0.002 0.000 0.326 106 G HA3 0.427 4.385 3.960 -0.002 0.000 0.326 106 G C -1.052 173.807 174.900 -0.069 0.000 1.073 106 G CA -0.496 44.566 45.100 -0.062 0.000 1.030 106 G HN 0.507 nan 8.290 nan 0.000 0.448 107 T N 3.703 118.197 114.554 -0.101 0.000 2.747 107 T HA 0.362 4.711 4.350 -0.002 0.000 0.301 107 T C 0.227 174.950 174.700 0.037 0.000 0.952 107 T CA -0.134 61.978 62.100 0.020 0.000 0.983 107 T CB 1.144 70.081 68.868 0.115 0.000 0.930 107 T HN 0.265 nan 8.240 nan 0.000 0.494 108 L N 3.806 125.046 121.223 0.027 0.000 2.334 108 L HA 0.786 5.125 4.340 -0.002 0.000 0.272 108 L C -0.800 176.116 176.870 0.078 0.000 1.020 108 L CA -0.850 53.993 54.840 0.004 0.000 0.812 108 L CB 1.572 43.608 42.059 -0.038 0.000 1.264 108 L HN 0.353 nan 8.230 nan 0.000 0.439 109 V N 1.130 121.092 119.914 0.080 0.000 2.733 109 V HA 0.502 4.620 4.120 -0.002 0.000 0.306 109 V C -0.667 175.461 176.094 0.057 0.000 1.084 109 V CA -0.549 61.824 62.300 0.121 0.000 0.905 109 V CB 2.356 34.355 31.823 0.294 0.000 1.010 109 V HN 0.807 nan 8.190 nan 0.000 0.424 110 T N 3.057 117.639 114.554 0.047 0.000 2.863 110 T HA 0.656 5.004 4.350 -0.002 0.000 0.285 110 T C -0.574 174.171 174.700 0.075 0.000 1.009 110 T CA -0.602 61.521 62.100 0.037 0.000 0.989 110 T CB 1.997 70.856 68.868 -0.015 0.000 1.004 110 T HN 0.332 nan 8.240 nan 0.000 0.455 111 V N 2.271 122.239 119.914 0.089 0.000 2.315 111 V HA 0.653 4.771 4.120 -0.002 0.000 0.265 111 V C -0.211 175.950 176.094 0.111 0.000 1.019 111 V CA -0.382 61.973 62.300 0.092 0.000 0.824 111 V CB 0.494 32.364 31.823 0.078 0.000 1.072 111 V HN 0.964 nan 8.190 nan 0.000 0.448 112 S N 2.028 117.817 115.700 0.148 0.000 2.537 112 S HA 0.671 5.139 4.470 -0.002 0.000 0.271 112 S C 0.046 174.731 174.600 0.142 0.000 1.148 112 S CA 0.156 58.450 58.200 0.156 0.000 0.868 112 S CB 1.868 65.198 63.200 0.217 0.000 1.115 112 S HN 0.849 nan 8.310 nan 0.000 0.461 113 A N 2.427 125.292 122.820 0.075 0.000 3.074 113 A HA 0.657 4.976 4.320 -0.002 0.000 0.251 113 A C 0.450 178.009 177.584 -0.042 0.000 1.695 113 A CA 0.303 52.354 52.037 0.022 0.000 1.343 113 A CB -1.162 17.847 19.000 0.016 0.000 1.078 113 A HN 1.103 nan 8.150 nan 0.000 0.644 114 A N 0.331 123.076 122.820 -0.127 0.000 2.413 114 A HA 0.731 5.049 4.320 -0.002 0.000 0.307 114 A C -0.196 177.101 177.584 -0.477 0.000 1.087 114 A CA -0.796 51.022 52.037 -0.366 0.000 0.750 114 A CB 0.899 19.539 19.000 -0.600 0.000 1.296 114 A HN 0.280 nan 8.150 nan 0.000 0.423 115 K N 1.005 121.170 120.400 -0.391 0.000 2.237 115 K HA 0.445 4.764 4.320 -0.002 0.000 0.270 115 K C 0.405 176.876 176.600 -0.215 0.000 1.015 115 K CA 0.304 56.455 56.287 -0.227 0.000 0.949 115 K CB 0.486 32.907 32.500 -0.133 0.000 0.976 115 K HN 0.791 nan 8.250 nan 0.000 0.472 116 T N -0.021 114.525 114.554 -0.013 0.000 2.898 116 T HA 0.383 4.732 4.350 -0.002 0.000 0.301 116 T C -0.267 174.513 174.700 0.133 0.000 1.049 116 T CA -0.703 61.478 62.100 0.135 0.000 1.095 116 T CB 0.697 69.627 68.868 0.104 0.000 0.976 116 T HN 0.474 nan 8.240 nan 0.000 0.539 117 T N 2.525 117.231 114.554 0.255 0.000 3.011 117 T HA 0.456 4.805 4.350 -0.002 0.000 0.303 117 T C -2.969 171.918 174.700 0.311 0.000 0.997 117 T CA -1.274 60.971 62.100 0.241 0.000 1.007 117 T CB 1.623 70.657 68.868 0.276 0.000 1.017 117 T HN 0.322 nan 8.240 nan 0.000 0.443 118 P HA 0.206 nan 4.420 nan 0.000 0.271 118 P C -2.166 175.260 177.300 0.209 0.000 1.216 118 P CA -1.095 62.138 63.100 0.222 0.000 0.771 118 P CB -0.193 31.570 31.700 0.104 0.000 0.864 119 P HA -0.025 nan 4.420 nan 0.000 0.271 119 P C -0.747 176.547 177.300 -0.010 0.000 1.233 119 P CA 0.306 63.472 63.100 0.109 0.000 0.795 119 P CB 0.467 32.126 31.700 -0.069 0.000 0.936 120 S N -0.039 115.608 115.700 -0.090 0.000 2.395 120 S HA 0.251 4.720 4.470 -0.002 0.000 0.207 120 S C -0.139 174.073 174.600 -0.646 0.000 1.454 120 S CA -0.673 57.315 58.200 -0.353 0.000 1.211 120 S CB 0.221 63.270 63.200 -0.253 0.000 1.093 120 S HN 0.182 nan 8.310 nan 0.000 0.472 121 V N 3.851 123.492 119.914 -0.455 0.000 2.572 121 V HA 0.296 4.415 4.120 -0.002 0.000 0.291 121 V C -0.721 175.140 176.094 -0.389 0.000 1.039 121 V CA 0.195 62.298 62.300 -0.327 0.000 1.055 121 V CB -0.480 31.213 31.823 -0.217 0.000 0.969 121 V HN 0.682 nan 8.190 nan 0.000 0.482 122 Y N 5.192 125.487 120.300 -0.009 0.000 2.524 122 Y HA 0.589 5.136 4.550 -0.004 0.000 0.347 122 Y C -2.460 173.442 175.900 0.003 0.000 1.005 122 Y CA -2.728 55.374 58.100 0.003 0.000 1.025 122 Y CB 2.506 40.981 38.460 0.024 0.000 1.275 122 Y HN 0.421 nan 8.280 nan 0.000 0.460 123 P HA 0.365 nan 4.420 nan 0.000 0.298 123 P C -1.400 175.965 177.300 0.109 0.000 1.314 123 P CA -0.350 62.822 63.100 0.120 0.000 0.854 123 P CB 1.653 33.404 31.700 0.085 0.000 1.019 124 L N 2.356 123.642 121.223 0.105 0.000 2.329 124 L HA 0.751 5.090 4.340 -0.002 0.000 0.279 124 L C 0.580 177.487 176.870 0.062 0.000 1.014 124 L CA -0.979 53.906 54.840 0.075 0.000 0.814 124 L CB 1.106 43.211 42.059 0.076 0.000 1.257 124 L HN 0.466 nan 8.230 nan 0.000 0.424 125 A N 4.008 126.863 122.820 0.059 0.000 2.322 125 A HA 0.964 5.282 4.320 -0.002 0.000 0.327 125 A C -1.921 175.700 177.584 0.061 0.000 1.134 125 A CA -0.656 51.425 52.037 0.074 0.000 0.831 125 A CB 1.107 20.162 19.000 0.092 0.000 1.288 125 A HN 0.695 nan 8.150 nan 0.000 0.472 126 P HA 0.469 nan 4.420 nan 0.000 0.197 126 P C 0.288 177.617 177.300 0.049 0.000 1.031 126 P CA 0.749 63.880 63.100 0.052 0.000 0.994 126 P CB 0.582 32.315 31.700 0.054 0.000 0.776 127 G N -0.828 108.010 108.800 0.063 0.000 2.498 127 G HA2 0.301 4.259 3.960 -0.002 0.000 0.301 127 G HA3 0.301 4.259 3.960 -0.002 0.000 0.301 127 G C -1.032 173.907 174.900 0.065 0.000 1.577 127 G CA -0.470 44.662 45.100 0.053 0.000 0.868 127 G HN -0.075 nan 8.290 nan 0.000 0.599 128 S N 0.671 116.405 115.700 0.055 0.000 3.911 128 S HA 0.454 4.923 4.470 -0.002 0.000 0.188 128 S C 0.920 175.543 174.600 0.038 0.000 1.147 128 S CA 0.592 58.822 58.200 0.049 0.000 0.961 128 S CB -0.331 62.888 63.200 0.032 0.000 1.582 128 S HN 1.214 nan 8.310 nan 0.000 0.458 129 A N 1.442 124.290 122.820 0.046 0.000 2.793 129 A HA 1.018 5.336 4.320 -0.002 0.000 0.236 129 A C -0.108 177.494 177.584 0.030 0.000 1.242 129 A CA -0.417 51.640 52.037 0.034 0.000 0.885 129 A CB 0.592 19.612 19.000 0.032 0.000 1.436 129 A HN 0.690 nan 8.150 nan 0.000 0.483 134 T N 0.730 115.289 114.554 0.009 0.000 12.180 134 T HA -0.417 3.932 4.350 -0.002 0.000 0.419 134 T C 0.376 175.080 174.700 0.007 0.000 1.441 134 T CA 2.532 64.636 62.100 0.006 0.000 2.389 134 T CB -2.235 66.636 68.868 0.004 0.000 2.860 134 T HN 1.431 nan 8.240 nan 0.000 0.855 135 N N -0.515 118.190 118.700 0.009 0.000 2.367 135 N HA 0.579 5.318 4.740 -0.002 0.000 0.278 135 N C -0.186 175.332 175.510 0.014 0.000 1.117 135 N CA -0.212 52.844 53.050 0.009 0.000 0.867 135 N CB 1.757 40.249 38.487 0.007 0.000 1.649 135 N HN 0.094 nan 8.380 nan 0.000 0.479 136 S N 0.869 116.577 115.700 0.015 0.000 2.872 136 S HA -0.095 4.373 4.470 -0.002 0.000 0.240 136 S C 0.158 174.775 174.600 0.028 0.000 0.983 136 S CA 0.494 58.706 58.200 0.020 0.000 1.012 136 S CB -0.773 62.436 63.200 0.015 0.000 0.797 136 S HN 0.612 nan 8.310 nan 0.000 0.540 137 M N 1.584 121.201 119.600 0.028 0.000 2.085 137 M HA 0.363 4.842 4.480 -0.002 0.000 0.309 137 M C -0.630 175.692 176.300 0.035 0.000 0.947 137 M CA -0.371 54.950 55.300 0.035 0.000 0.918 137 M CB 1.323 33.936 32.600 0.022 0.000 1.504 137 M HN -0.038 nan 8.290 nan 0.000 0.420 138 V N 5.187 125.140 119.914 0.064 0.000 2.655 138 V HA 0.272 4.390 4.120 -0.002 0.000 0.300 138 V C -0.179 175.912 176.094 -0.005 0.000 1.044 138 V CA 0.805 63.145 62.300 0.067 0.000 1.095 138 V CB 1.458 33.390 31.823 0.182 0.000 0.952 138 V HN 0.911 nan 8.190 nan 0.000 0.485 139 T N 8.229 122.769 114.554 -0.023 0.000 2.770 139 T HA 0.568 4.916 4.350 -0.002 0.000 0.283 139 T C -0.611 174.032 174.700 -0.094 0.000 0.988 139 T CA -0.237 61.816 62.100 -0.078 0.000 0.957 139 T CB 1.120 69.959 68.868 -0.048 0.000 0.930 139 T HN 0.424 nan 8.240 nan 0.000 0.443 140 L N 2.772 123.877 121.223 -0.197 0.000 2.325 140 L HA 0.785 5.123 4.340 -0.002 0.000 0.278 140 L C 0.574 177.364 176.870 -0.132 0.000 1.023 140 L CA -0.048 54.660 54.840 -0.220 0.000 0.811 140 L CB 1.732 43.536 42.059 -0.425 0.000 1.249 140 L HN 0.801 nan 8.230 nan 0.000 0.431 141 G N 1.080 109.904 108.800 0.039 0.000 2.482 141 G HA2 0.582 4.541 3.960 -0.002 0.000 0.317 141 G HA3 0.582 4.541 3.960 -0.002 0.000 0.317 141 G C -1.806 173.305 174.900 0.351 0.000 1.241 141 G CA -0.372 44.834 45.100 0.177 0.000 0.967 141 G HN 0.677 nan 8.290 nan 0.000 0.482 142 c N 3.145 122.032 118.600 0.479 0.000 2.626 142 c HA 0.870 5.438 4.570 -0.002 0.000 0.310 142 c C -0.204 174.025 174.090 0.232 0.000 1.191 142 c CA -0.710 55.790 56.329 0.284 0.000 1.517 142 c CB 0.224 42.753 42.510 0.032 0.000 2.102 142 c HN 0.859 nan 8.230 nan 0.000 0.479 143 L N 3.767 125.093 121.223 0.172 0.000 2.277 143 L HA 1.021 5.360 4.340 -0.002 0.000 0.254 143 L C -1.713 175.242 176.870 0.142 0.000 1.044 143 L CA -0.708 54.239 54.840 0.178 0.000 0.842 143 L CB 1.930 44.103 42.059 0.191 0.000 1.422 143 L HN 0.362 nan 8.230 nan 0.000 0.422 144 V N 1.542 121.549 119.914 0.154 0.000 2.532 144 V HA 0.325 4.444 4.120 -0.002 0.000 0.294 144 V C 0.105 176.338 176.094 0.231 0.000 1.036 144 V CA -0.585 61.778 62.300 0.105 0.000 0.876 144 V CB 1.575 33.401 31.823 0.004 0.000 1.012 144 V HN 0.856 nan 8.190 nan 0.000 0.432 145 K N 2.688 123.211 120.400 0.204 0.000 2.159 145 K HA 0.371 4.690 4.320 -0.002 0.000 0.242 145 K C 0.907 177.615 176.600 0.181 0.000 1.043 145 K CA 0.375 56.793 56.287 0.219 0.000 0.856 145 K CB 0.395 33.075 32.500 0.299 0.000 1.072 145 K HN 0.886 nan 8.250 nan 0.000 0.514 146 G N 0.963 109.794 108.800 0.051 0.000 2.224 146 G HA2 0.083 4.042 3.960 -0.002 0.000 0.239 146 G HA3 0.083 4.042 3.960 -0.002 0.000 0.239 146 G C -0.749 174.137 174.900 -0.023 0.000 1.240 146 G CA 0.257 45.288 45.100 -0.115 0.000 0.896 146 G HN 0.574 nan 8.290 nan 0.000 0.496 147 Y N 0.201 120.576 120.300 0.125 0.000 2.965 147 Y HA 0.850 5.397 4.550 -0.005 0.000 0.310 147 Y C -0.949 175.124 175.900 0.288 0.000 1.480 147 Y CA -2.629 55.557 58.100 0.144 0.000 1.094 147 Y CB 1.458 39.894 38.460 -0.040 0.000 1.377 147 Y HN 0.522 nan 8.280 nan 0.000 0.514 148 F N 0.958 121.150 119.950 0.404 0.000 2.652 148 F HA 0.628 5.161 4.527 0.009 0.000 0.320 148 F C -3.288 172.765 175.800 0.422 0.000 1.115 148 F CA -1.841 56.350 58.000 0.318 0.000 1.053 148 F CB 1.992 41.105 39.000 0.189 0.000 1.297 148 F HN 0.314 nan 8.300 nan 0.000 0.471 149 P HA 0.352 nan 4.420 nan 0.000 0.314 149 P C -1.474 175.647 177.300 -0.298 0.000 1.306 149 P CA -0.475 62.234 63.100 -0.651 0.000 0.782 149 P CB 0.799 32.152 31.700 -0.578 0.000 1.337 150 E N 0.750 120.566 120.200 -0.640 0.000 2.283 150 E HA 0.375 4.724 4.350 -0.002 0.000 0.278 150 E C -2.136 174.308 176.600 -0.259 0.000 1.027 150 E CA -2.081 54.033 56.400 -0.476 0.000 0.843 150 E CB -0.106 29.092 29.700 -0.837 0.000 1.062 150 E HN 0.266 nan 8.360 nan 0.000 0.401 151 P HA 0.418 nan 4.420 nan 0.000 0.287 151 P C -1.133 176.104 177.300 -0.106 0.000 1.292 151 P CA -0.618 62.399 63.100 -0.139 0.000 0.879 151 P CB 1.634 33.267 31.700 -0.112 0.000 1.214 152 V N -0.469 119.278 119.914 -0.278 0.000 3.155 152 V HA 0.618 4.737 4.120 -0.002 0.000 0.313 152 V C -0.366 175.596 176.094 -0.220 0.000 1.162 152 V CA -0.406 61.671 62.300 -0.371 0.000 1.048 152 V CB 2.333 33.667 31.823 -0.814 0.000 1.092 152 V HN 0.689 nan 8.190 nan 0.000 0.447 153 T N 1.340 115.785 114.554 -0.182 0.000 3.050 153 T HA 0.541 4.889 4.350 -0.002 0.000 0.310 153 T C -0.547 174.069 174.700 -0.139 0.000 0.978 153 T CA -0.375 61.648 62.100 -0.127 0.000 1.013 153 T CB 1.300 70.118 68.868 -0.084 0.000 1.000 153 T HN 0.520 nan 8.240 nan 0.000 0.447 163 S N -1.075 114.662 115.700 0.060 0.000 2.554 163 S HA -0.303 4.166 4.470 -0.002 0.000 0.279 163 S C 0.981 175.600 174.600 0.030 0.000 1.356 163 S CA 2.024 60.245 58.200 0.035 0.000 1.417 163 S CB -0.704 62.505 63.200 0.015 0.000 1.830 163 S HN 0.811 nan 8.310 nan 0.000 0.770 164 G N -1.242 107.579 108.800 0.036 0.000 3.504 164 G HA2 0.375 4.334 3.960 -0.002 0.000 0.157 164 G HA3 0.375 4.334 3.960 -0.002 0.000 0.157 164 G C 0.541 175.459 174.900 0.030 0.000 1.245 164 G CA 0.643 45.759 45.100 0.026 0.000 1.410 164 G HN 0.438 nan 8.290 nan 0.000 0.731 165 S N -0.068 115.651 115.700 0.031 0.000 2.652 165 S HA -0.242 4.226 4.470 -0.002 0.000 0.326 165 S C 0.614 175.235 174.600 0.035 0.000 1.305 165 S CA 2.251 60.472 58.200 0.035 0.000 1.109 165 S CB -0.361 62.866 63.200 0.044 0.000 1.096 165 S HN 0.395 nan 8.310 nan 0.000 0.449 166 L N 0.688 121.936 121.223 0.043 0.000 2.514 166 L HA 0.328 4.667 4.340 -0.002 0.000 0.257 166 L C -0.827 176.062 176.870 0.032 0.000 1.101 166 L CA 0.196 55.056 54.840 0.032 0.000 0.911 166 L CB 1.898 43.983 42.059 0.043 0.000 1.162 166 L HN -0.150 nan 8.230 nan 0.000 0.477 167 S N 0.465 116.170 115.700 0.009 0.000 2.567 167 S HA 0.459 4.927 4.470 -0.002 0.000 0.262 167 S C 0.439 175.013 174.600 -0.043 0.000 1.237 167 S CA -0.448 57.749 58.200 -0.005 0.000 1.093 167 S CB 0.666 63.863 63.200 -0.005 0.000 1.095 167 S HN 0.554 nan 8.310 nan 0.000 0.489 168 S N 1.622 117.274 115.700 -0.079 0.000 2.307 168 S HA 0.569 5.038 4.470 -0.002 0.000 0.252 168 S C 1.294 175.820 174.600 -0.123 0.000 1.204 168 S CA -0.628 57.512 58.200 -0.099 0.000 1.018 168 S CB -0.314 62.806 63.200 -0.133 0.000 1.077 168 S HN 0.700 nan 8.310 nan 0.000 0.454 172 H N 1.647 120.580 119.070 -0.228 0.000 3.224 172 H HA 0.734 5.289 4.556 -0.003 0.000 0.331 172 H C -0.472 174.522 175.328 -0.557 0.000 1.002 172 H CA -0.180 55.642 56.048 -0.377 0.000 1.473 172 H CB 2.036 31.527 29.762 -0.451 0.000 1.830 172 H HN 0.846 nan 8.280 nan 0.000 0.485 173 T N 3.415 117.769 114.554 -0.333 0.000 2.794 173 T HA 0.402 4.751 4.350 -0.002 0.000 0.280 173 T C -0.356 174.135 174.700 -0.347 0.000 0.987 173 T CA -0.655 61.284 62.100 -0.268 0.000 0.993 173 T CB 0.538 69.360 68.868 -0.076 0.000 0.939 173 T HN 0.194 nan 8.240 nan 0.000 0.449 174 F N 3.002 123.010 119.950 0.096 0.000 2.410 174 F HA 0.419 4.944 4.527 -0.003 0.000 0.349 174 F C -1.634 174.214 175.800 0.081 0.000 1.117 174 F CA -2.417 55.631 58.000 0.080 0.000 1.104 174 F CB 0.050 39.094 39.000 0.073 0.000 1.122 174 F HN 0.352 nan 8.300 nan 0.000 0.483 175 P HA 0.027 nan 4.420 nan 0.000 0.276 175 P C -0.972 176.449 177.300 0.201 0.000 1.300 175 P CA 0.231 63.440 63.100 0.180 0.000 0.909 175 P CB 0.459 32.246 31.700 0.146 0.000 1.036 176 A N -0.550 122.391 122.820 0.202 0.000 2.413 176 A HA 0.634 4.953 4.320 -0.002 0.000 0.307 176 A C -0.834 176.834 177.584 0.140 0.000 1.087 176 A CA -0.533 51.635 52.037 0.219 0.000 0.750 176 A CB 1.054 20.283 19.000 0.382 0.000 1.296 176 A HN 0.239 nan 8.150 nan 0.000 0.423 177 V N 0.659 120.589 119.914 0.026 0.000 2.966 177 V HA 0.467 4.585 4.120 -0.002 0.000 0.317 177 V C 0.104 175.981 176.094 -0.361 0.000 1.070 177 V CA -0.690 61.550 62.300 -0.099 0.000 1.008 177 V CB 1.549 33.320 31.823 -0.086 0.000 1.070 177 V HN 0.835 nan 8.190 nan 0.000 0.457 178 L N 2.623 123.498 121.223 -0.580 0.000 2.342 178 L HA 0.253 4.591 4.340 -0.002 0.000 0.285 178 L C 1.382 178.056 176.870 -0.327 0.000 1.095 178 L CA 0.117 54.487 54.840 -0.784 0.000 0.843 178 L CB 0.732 42.380 42.059 -0.685 0.000 1.201 178 L HN 0.880 nan 8.230 nan 0.000 0.445 179 Q N 2.573 122.235 119.800 -0.231 0.000 2.425 179 Q HA 0.197 4.535 4.340 -0.002 0.000 0.204 179 Q C -0.123 175.829 176.000 -0.081 0.000 0.933 179 Q CA 0.349 56.078 55.803 -0.125 0.000 0.939 179 Q CB 0.193 28.877 28.738 -0.090 0.000 1.044 179 Q HN 0.693 nan 8.270 nan 0.000 0.513 184 L N 1.728 123.058 121.223 0.178 0.000 4.600 184 L HA -0.246 4.093 4.340 -0.002 0.000 0.570 184 L C -0.450 176.344 176.870 -0.127 0.000 1.006 184 L CA 0.842 55.725 54.840 0.073 0.000 0.479 184 L CB -0.834 41.226 42.059 0.002 0.000 0.488 184 L HN 0.318 nan 8.230 nan 0.000 1.138 185 Y N 2.010 122.043 120.300 -0.445 0.000 2.335 185 Y HA 0.423 4.970 4.550 -0.005 0.000 0.323 185 Y C 0.946 176.316 175.900 -0.883 0.000 1.224 185 Y CA -0.143 57.653 58.100 -0.507 0.000 1.241 185 Y CB 1.783 40.001 38.460 -0.404 0.000 1.235 185 Y HN 0.509 nan 8.280 nan 0.000 0.492 186 T N 3.524 117.987 114.554 -0.152 0.000 2.893 186 T HA 0.602 4.950 4.350 -0.002 0.000 0.293 186 T C -1.279 173.594 174.700 0.287 0.000 1.027 186 T CA -0.665 61.446 62.100 0.018 0.000 0.988 186 T CB 1.849 70.728 68.868 0.019 0.000 1.043 186 T HN 0.309 nan 8.240 nan 0.000 0.461 187 L N 1.099 122.547 121.223 0.375 0.000 2.230 187 L HA 0.924 5.262 4.340 -0.002 0.000 0.255 187 L C -0.647 176.362 176.870 0.231 0.000 1.039 187 L CA -0.290 54.717 54.840 0.278 0.000 0.846 187 L CB 2.434 44.616 42.059 0.204 0.000 1.419 187 L HN 0.832 nan 8.230 nan 0.000 0.435 188 S N -0.420 115.439 115.700 0.264 0.000 2.558 188 S HA 0.686 5.155 4.470 -0.002 0.000 0.277 188 S C -1.754 173.105 174.600 0.431 0.000 1.143 188 S CA -0.625 57.768 58.200 0.322 0.000 0.865 188 S CB 1.684 65.056 63.200 0.287 0.000 1.102 188 S HN 0.656 nan 8.310 nan 0.000 0.454 189 S N 1.215 117.169 115.700 0.423 0.000 2.537 189 S HA 0.856 5.324 4.470 -0.002 0.000 0.270 189 S C -1.163 173.670 174.600 0.388 0.000 1.142 189 S CA -0.327 58.085 58.200 0.354 0.000 0.870 189 S CB 1.320 64.757 63.200 0.395 0.000 1.112 189 S HN 1.003 nan 8.310 nan 0.000 0.466 190 S N 1.846 117.630 115.700 0.140 0.000 2.671 190 S HA 0.965 5.434 4.470 -0.002 0.000 0.299 190 S C -0.849 173.541 174.600 -0.351 0.000 1.116 190 S CA -0.718 57.456 58.200 -0.043 0.000 0.912 190 S CB 1.494 64.763 63.200 0.115 0.000 1.130 190 S HN 1.029 nan 8.310 nan 0.000 0.501 191 V N -0.314 119.361 119.914 -0.399 0.000 3.130 191 V HA 0.843 4.961 4.120 -0.002 0.000 0.308 191 V C -1.670 174.275 176.094 -0.249 0.000 1.413 191 V CA -0.492 61.526 62.300 -0.471 0.000 1.053 191 V CB 2.343 33.576 31.823 -0.983 0.000 1.075 191 V HN 1.274 nan 8.190 nan 0.000 0.465 192 T N 1.024 115.455 114.554 -0.205 0.000 4.096 192 T HA 0.346 4.695 4.350 -0.002 0.000 0.336 192 T C -1.292 173.344 174.700 -0.106 0.000 0.820 192 T CA -0.198 61.835 62.100 -0.113 0.000 0.986 192 T CB 1.022 69.861 68.868 -0.049 0.000 1.077 192 T HN 0.850 nan 8.240 nan 0.000 0.466 193 V N 3.599 123.458 119.914 -0.091 0.000 2.547 193 V HA 0.668 4.787 4.120 -0.002 0.000 0.299 193 V C -2.611 173.514 176.094 0.052 0.000 1.040 193 V CA -2.835 59.447 62.300 -0.029 0.000 0.913 193 V CB 1.560 33.358 31.823 -0.041 0.000 0.992 193 V HN 0.521 nan 8.190 nan 0.000 0.449 194 P HA 0.070 nan 4.420 nan 0.000 0.257 194 P C 0.584 177.958 177.300 0.123 0.000 1.189 194 P CA 0.487 63.631 63.100 0.073 0.000 0.780 194 P CB 0.317 32.046 31.700 0.048 0.000 0.772 195 S N 0.686 116.462 115.700 0.126 0.000 2.626 195 S HA -0.091 4.377 4.470 -0.002 0.000 0.262 195 S C 0.936 175.551 174.600 0.025 0.000 0.974 195 S CA 0.825 59.093 58.200 0.113 0.000 0.971 195 S CB -0.958 62.286 63.200 0.073 0.000 0.752 195 S HN 0.655 nan 8.310 nan 0.000 0.541 199 W N 4.380 125.688 121.300 0.012 0.000 2.606 199 W HA 0.614 5.273 4.660 -0.002 0.000 0.332 199 W C -3.454 173.075 176.519 0.017 0.000 1.052 199 W CA -2.303 55.053 57.345 0.020 0.000 1.223 199 W CB 1.640 31.112 29.460 0.020 0.000 1.383 199 W HN -0.084 nan 8.180 nan 0.000 0.524 203 E N 2.356 122.605 120.200 0.083 0.000 2.220 203 E HA 0.535 4.884 4.350 -0.002 0.000 0.256 203 E C -0.736 175.995 176.600 0.219 0.000 0.881 203 E CA -0.177 56.295 56.400 0.120 0.000 0.766 203 E CB 1.645 31.407 29.700 0.104 0.000 1.187 203 E HN 0.136 nan 8.360 nan 0.000 0.419 204 T N 1.878 116.557 114.554 0.208 0.000 2.928 204 T HA 0.174 4.522 4.350 -0.002 0.000 0.305 204 T C -0.019 174.819 174.700 0.231 0.000 1.035 204 T CA -0.163 62.102 62.100 0.275 0.000 1.145 204 T CB 0.215 69.191 68.868 0.180 0.000 0.963 204 T HN 0.164 nan 8.240 nan 0.000 0.545 205 V N 5.922 125.976 119.914 0.234 0.000 2.539 205 V HA 0.505 4.624 4.120 -0.002 0.000 0.292 205 V C 0.742 176.946 176.094 0.183 0.000 1.045 205 V CA -0.559 61.849 62.300 0.181 0.000 0.945 205 V CB 2.063 33.942 31.823 0.093 0.000 0.993 205 V HN 1.143 nan 8.190 nan 0.000 0.464 209 N N 2.419 120.874 118.700 -0.409 0.000 2.277 209 N HA 0.792 5.531 4.740 -0.002 0.000 0.286 209 N C -1.623 173.751 175.510 -0.225 0.000 1.140 209 N CA -0.402 52.504 53.050 -0.240 0.000 0.799 209 N CB 2.156 40.549 38.487 -0.156 0.000 1.596 209 N HN 0.605 nan 8.380 nan 0.000 0.473 210 V N -0.212 119.597 119.914 -0.175 0.000 3.087 210 V HA 0.886 5.004 4.120 -0.002 0.000 0.306 210 V C -1.199 174.822 176.094 -0.121 0.000 1.187 210 V CA -0.618 61.581 62.300 -0.169 0.000 0.999 210 V CB 2.253 33.958 31.823 -0.197 0.000 1.049 210 V HN 0.988 nan 8.190 nan 0.000 0.431 211 A N 2.226 124.980 122.820 -0.110 0.000 2.498 211 A HA 0.880 5.198 4.320 -0.002 0.000 0.298 211 A C -1.621 175.953 177.584 -0.018 0.000 1.075 211 A CA -0.381 51.622 52.037 -0.056 0.000 0.714 211 A CB 1.755 20.727 19.000 -0.047 0.000 1.299 211 A HN 1.082 nan 8.150 nan 0.000 0.407 212 H N 2.105 121.110 119.070 -0.108 0.000 3.059 212 H HA 0.396 4.949 4.556 -0.004 0.000 0.302 212 H C -2.639 172.652 175.328 -0.061 0.000 1.264 212 H CA -1.906 54.078 56.048 -0.107 0.000 1.615 212 H CB 1.548 31.242 29.762 -0.113 0.000 1.795 212 H HN 0.292 nan 8.280 nan 0.000 0.556 213 P HA -0.259 nan 4.420 nan 0.000 0.212 213 P C 0.771 177.976 177.300 -0.160 0.000 1.128 213 P CA 2.905 65.963 63.100 -0.071 0.000 0.961 213 P CB 0.070 31.750 31.700 -0.034 0.000 0.782 214 A N -1.251 121.414 122.820 -0.259 0.000 2.176 214 A HA 0.068 4.387 4.320 -0.002 0.000 0.214 214 A C 1.130 178.523 177.584 -0.318 0.000 1.327 214 A CA 1.368 53.253 52.037 -0.254 0.000 1.015 214 A CB -1.301 17.589 19.000 -0.184 0.000 0.818 214 A HN 0.316 nan 8.150 nan 0.000 0.500 215 S N -3.196 112.316 115.700 -0.314 0.000 3.051 215 S HA 0.227 4.696 4.470 -0.002 0.000 0.250 215 S C 0.513 175.068 174.600 -0.075 0.000 0.906 215 S CA 0.703 58.807 58.200 -0.161 0.000 1.234 215 S CB -0.780 62.345 63.200 -0.125 0.000 1.175 215 S HN 0.878 nan 8.310 nan 0.000 0.635 216 S N 0.575 116.231 115.700 -0.074 0.000 3.225 216 S HA -0.179 4.290 4.470 -0.002 0.000 0.308 216 S C 0.517 175.102 174.600 -0.025 0.000 1.270 216 S CA 1.602 59.778 58.200 -0.040 0.000 1.011 216 S CB -2.379 60.804 63.200 -0.028 0.000 1.138 216 S HN 0.827 nan 8.310 nan 0.000 0.661 217 T N 1.716 116.261 114.554 -0.014 0.000 2.910 217 T HA 0.559 4.908 4.350 -0.002 0.000 0.293 217 T C 0.058 174.747 174.700 -0.018 0.000 1.015 217 T CA -0.021 62.076 62.100 -0.005 0.000 1.094 217 T CB 0.971 69.856 68.868 0.027 0.000 0.968 217 T HN 0.168 nan 8.240 nan 0.000 0.521 218 K N 1.671 122.052 120.400 -0.032 0.000 2.581 218 K HA 0.600 4.919 4.320 -0.002 0.000 0.249 218 K C -1.771 174.794 176.600 -0.058 0.000 0.966 218 K CA -0.437 55.822 56.287 -0.047 0.000 0.811 218 K CB 1.645 34.122 32.500 -0.039 0.000 1.223 218 K HN 0.357 nan 8.250 nan 0.000 0.438 219 V N 3.201 123.065 119.914 -0.083 0.000 2.623 219 V HA 0.505 4.623 4.120 -0.002 0.000 0.304 219 V C -1.219 174.808 176.094 -0.112 0.000 1.054 219 V CA -0.961 61.284 62.300 -0.092 0.000 0.882 219 V CB 2.118 33.873 31.823 -0.112 0.000 1.002 219 V HN 0.695 nan 8.190 nan 0.000 0.424 220 D N 4.259 124.602 120.400 -0.095 0.000 2.408 220 D HA 0.537 5.176 4.640 -0.002 0.000 0.243 220 D C -0.672 175.569 176.300 -0.099 0.000 1.075 220 D CA -0.585 53.353 54.000 -0.104 0.000 0.832 220 D CB 2.492 43.251 40.800 -0.068 0.000 1.162 220 D HN 0.259 nan 8.370 nan 0.000 0.515 221 K N 1.632 121.952 120.400 -0.135 0.000 2.371 221 K HA 0.457 4.776 4.320 -0.002 0.000 0.251 221 K C -0.491 176.059 176.600 -0.083 0.000 0.934 221 K CA -0.743 55.485 56.287 -0.099 0.000 0.798 221 K CB 2.936 35.366 32.500 -0.116 0.000 1.204 221 K HN 0.229 nan 8.250 nan 0.000 0.427 222 K N 2.862 123.253 120.400 -0.015 0.000 2.292 222 K HA 0.615 4.934 4.320 -0.002 0.000 0.257 222 K C 0.041 176.681 176.600 0.067 0.000 0.940 222 K CA -0.521 55.787 56.287 0.034 0.000 0.811 222 K CB 1.391 33.925 32.500 0.056 0.000 1.120 222 K HN 0.553 nan 8.250 nan 0.000 0.428 223 I N 0.000 120.619 120.570 0.082 0.000 2.984 223 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 223 I CA 0.000 61.331 61.300 0.051 0.000 1.566 223 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 223 I HN 0.000 nan 8.210 nan 0.000 0.494