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 2v2g_1_D DATA FIRST_RESID 2 DATA SEQUENCE GITLGEVFPN FEADSTIGKL KFHDWLGNSW GVLFSHPRDF TPVSTTELGR DATA SEQUENCE VIQLEGDFKK RGVKLIALSC DNVADHKEWS EDVKCLSGVK GDMPYPIIAD DATA SEQUENCE ETRELAVKLG MVDPDERTST GMPLTCRAVF IIGPDKKLKL SILYPATTGR DATA SEQUENCE NFSEILRVID SLQLTAQKKV ATPADWQPGD RCMVVPGVSA EEAKTLFPNM DATA SEQUENCE EVKAVPSGKG YLRYTPQPK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 2 G C 0.000 174.892 174.900 -0.013 0.000 0.946 2 G CA 0.000 45.105 45.100 0.008 0.000 0.502 3 I N 1.049 121.634 120.570 0.026 0.000 2.509 3 I HA 0.729 4.904 4.170 0.008 0.000 0.293 3 I C 0.452 176.628 176.117 0.099 0.000 1.020 3 I CA -0.643 60.662 61.300 0.008 0.000 1.088 3 I CB 2.214 40.157 38.000 -0.095 0.000 1.267 3 I HN 0.790 nan 8.210 nan 0.000 0.430 4 T N 4.973 119.573 114.554 0.077 0.000 2.944 4 T HA 0.524 4.879 4.350 0.008 0.000 0.284 4 T C 0.041 174.811 174.700 0.117 0.000 1.010 4 T CA -0.901 61.255 62.100 0.093 0.000 1.025 4 T CB 1.301 70.205 68.868 0.060 0.000 1.079 4 T HN 0.476 nan 8.240 nan 0.000 0.516 5 L N 1.765 123.058 121.223 0.117 0.000 2.490 5 L HA 0.394 4.739 4.340 0.008 0.000 0.274 5 L C 1.758 178.686 176.870 0.096 0.000 1.201 5 L CA 0.882 55.796 54.840 0.123 0.000 0.869 5 L CB -0.109 42.013 42.059 0.105 0.000 1.123 5 L HN 1.238 nan 8.230 nan 0.000 0.484 6 G N 1.657 110.518 108.800 0.103 0.000 2.217 6 G HA2 -0.223 3.742 3.960 0.008 0.000 0.246 6 G HA3 -0.223 3.742 3.960 0.008 0.000 0.246 6 G C 0.245 175.189 174.900 0.074 0.000 0.990 6 G CA -0.257 44.888 45.100 0.076 0.000 0.627 6 G HN 0.637 nan 8.290 nan 0.000 0.522 7 E N 0.336 120.588 120.200 0.088 0.000 2.373 7 E HA 0.392 4.747 4.350 0.008 0.000 0.267 7 E C 0.583 177.249 176.600 0.109 0.000 1.032 7 E CA -0.372 56.073 56.400 0.075 0.000 0.889 7 E CB 1.553 31.283 29.700 0.050 0.000 0.984 7 E HN 0.129 nan 8.360 nan 0.000 0.425 8 V N 4.283 124.256 119.914 0.099 0.000 2.529 8 V HA -0.065 4.060 4.120 0.008 0.000 0.292 8 V C 0.208 176.425 176.094 0.205 0.000 1.028 8 V CA 0.253 62.644 62.300 0.152 0.000 1.074 8 V CB -0.292 31.617 31.823 0.144 0.000 0.958 8 V HN 0.492 nan 8.190 nan 0.000 0.481 9 F N 7.976 128.031 119.950 0.175 0.000 2.518 9 F HA 0.293 4.824 4.527 0.008 0.000 0.359 9 F C -1.602 174.397 175.800 0.331 0.000 1.118 9 F CA -1.837 56.298 58.000 0.224 0.000 1.287 9 F CB 0.674 39.854 39.000 0.300 0.000 1.132 9 F HN 0.375 nan 8.300 nan 0.000 0.587 10 P HA -0.089 nan 4.420 nan 0.000 0.262 10 P C -0.741 176.693 177.300 0.223 0.000 1.182 10 P CA 0.268 63.399 63.100 0.051 0.000 0.761 10 P CB 0.324 31.981 31.700 -0.071 0.000 0.795 11 N N 3.693 122.321 118.700 -0.120 0.000 3.245 11 N HA 0.074 4.818 4.740 0.008 0.000 0.296 11 N C -0.683 174.751 175.510 -0.128 0.000 1.254 11 N CA -0.440 52.365 53.050 -0.409 0.000 1.190 11 N CB -1.055 36.901 38.487 -0.885 0.000 1.460 11 N HN 0.181 nan 8.380 nan 0.000 0.538 12 F N -0.408 119.583 119.950 0.067 0.000 2.406 12 F HA 0.492 5.023 4.527 0.008 0.000 0.327 12 F C 0.241 176.072 175.800 0.053 0.000 1.153 12 F CA -0.954 57.054 58.000 0.013 0.000 1.218 12 F CB 0.601 39.573 39.000 -0.046 0.000 1.215 12 F HN 0.054 nan 8.300 nan 0.000 0.570 13 E N 1.399 121.771 120.200 0.287 0.000 2.133 13 E HA 0.664 5.019 4.350 0.008 0.000 0.274 13 E C -0.975 175.777 176.600 0.253 0.000 0.930 13 E CA -0.924 55.597 56.400 0.202 0.000 0.770 13 E CB 1.656 31.416 29.700 0.100 0.000 1.104 13 E HN 0.873 nan 8.360 nan 0.000 0.403 14 A N 3.169 126.147 122.820 0.264 0.000 2.515 14 A HA 0.382 4.707 4.320 0.008 0.000 0.298 14 A C -0.976 176.666 177.584 0.098 0.000 1.059 14 A CA -0.859 51.276 52.037 0.162 0.000 0.698 14 A CB 1.562 20.663 19.000 0.169 0.000 1.289 14 A HN 0.557 nan 8.150 nan 0.000 0.404 15 D N 0.610 121.040 120.400 0.051 0.000 2.357 15 D HA 0.567 5.212 4.640 0.008 0.000 0.242 15 D C 0.358 176.689 176.300 0.051 0.000 1.153 15 D CA 1.313 55.338 54.000 0.042 0.000 0.918 15 D CB 1.154 41.967 40.800 0.022 0.000 1.181 15 D HN 0.884 nan 8.370 nan 0.000 0.435 16 S N -1.107 114.628 115.700 0.058 0.000 2.655 16 S HA 0.186 4.661 4.470 0.008 0.000 0.266 16 S C 0.748 175.400 174.600 0.087 0.000 1.149 16 S CA -0.014 58.232 58.200 0.076 0.000 0.818 16 S CB 0.655 63.865 63.200 0.017 0.000 1.130 16 S HN 0.369 nan 8.310 nan 0.000 0.476 17 T N -0.478 114.136 114.554 0.100 0.000 3.051 17 T HA 0.041 4.396 4.350 0.008 0.000 0.269 17 T C 1.507 176.242 174.700 0.058 0.000 1.127 17 T CA 1.256 63.407 62.100 0.086 0.000 1.107 17 T CB -1.096 67.814 68.868 0.070 0.000 0.898 17 T HN 1.028 nan 8.240 nan 0.000 0.517 18 I N -2.235 118.369 120.570 0.055 0.000 3.974 18 I HA 0.651 4.826 4.170 0.008 0.000 0.334 18 I C 0.839 176.995 176.117 0.065 0.000 1.437 18 I CA -0.492 60.848 61.300 0.067 0.000 1.113 18 I CB -0.412 37.647 38.000 0.098 0.000 1.063 18 I HN 0.348 nan 8.210 nan 0.000 0.400 19 G N 1.904 110.737 108.800 0.056 0.000 2.685 19 G HA2 -0.177 3.788 3.960 0.008 0.000 0.387 19 G HA3 -0.177 3.788 3.960 0.008 0.000 0.387 19 G C -0.726 174.206 174.900 0.053 0.000 1.324 19 G CA -0.783 44.348 45.100 0.052 0.000 0.878 19 G HN 0.401 nan 8.290 nan 0.000 0.527 20 K N 0.007 120.439 120.400 0.052 0.000 2.451 20 K HA 0.376 4.701 4.320 0.008 0.000 0.280 20 K C 0.368 177.010 176.600 0.070 0.000 1.020 20 K CA 0.445 56.767 56.287 0.059 0.000 1.008 20 K CB 0.321 32.852 32.500 0.052 0.000 0.917 20 K HN 0.793 nan 8.250 nan 0.000 0.478 21 L N -0.287 120.983 121.223 0.079 0.000 2.350 21 L HA 0.640 4.985 4.340 0.008 0.000 0.260 21 L C -0.939 175.985 176.870 0.090 0.000 1.015 21 L CA -1.059 53.836 54.840 0.090 0.000 0.821 21 L CB 1.414 43.510 42.059 0.063 0.000 1.370 21 L HN 0.192 nan 8.230 nan 0.000 0.416 22 K N 0.771 121.221 120.400 0.083 0.000 2.339 22 K HA 0.374 4.699 4.320 0.008 0.000 0.264 22 K C 0.092 176.715 176.600 0.038 0.000 0.986 22 K CA -0.534 55.774 56.287 0.036 0.000 0.866 22 K CB 0.798 33.319 32.500 0.034 0.000 1.103 22 K HN 0.586 nan 8.250 nan 0.000 0.441 23 F N 3.948 123.699 119.950 -0.332 0.000 2.134 23 F HA -0.127 4.405 4.527 0.008 0.000 0.299 23 F C 1.396 177.244 175.800 0.079 0.000 1.097 23 F CA 1.897 59.678 58.000 -0.365 0.000 1.264 23 F CB -0.040 38.273 39.000 -1.144 0.000 1.001 23 F HN 0.819 nan 8.300 nan 0.000 0.479 24 H N -1.031 117.915 119.070 -0.207 0.000 2.387 24 H HA -0.148 4.412 4.556 0.008 0.000 0.299 24 H C 1.599 176.826 175.328 -0.168 0.000 1.090 24 H CA 0.942 56.855 56.048 -0.224 0.000 1.332 24 H CB 0.001 29.708 29.762 -0.091 0.000 1.386 24 H HN 0.251 nan 8.280 nan 0.000 0.516 25 D N 0.146 120.576 120.400 0.049 0.000 2.117 25 D HA -0.150 4.495 4.640 0.008 0.000 0.198 25 D C 1.898 178.208 176.300 0.015 0.000 0.982 25 D CA 0.642 54.657 54.000 0.026 0.000 0.828 25 D CB -0.584 40.247 40.800 0.052 0.000 0.967 25 D HN 0.439 nan 8.370 nan 0.000 0.464 26 W N 1.095 122.321 121.300 -0.123 0.000 2.358 26 W HA -0.156 4.509 4.660 0.008 0.000 0.303 26 W C 1.980 178.398 176.519 -0.167 0.000 1.208 26 W CA 0.846 58.127 57.345 -0.106 0.000 1.274 26 W CB -0.379 29.053 29.460 -0.048 0.000 1.138 26 W HN -0.048 nan 8.180 nan 0.000 0.515 27 L N 1.099 122.190 121.223 -0.220 0.000 2.093 27 L HA 0.125 4.470 4.340 0.008 0.000 0.208 27 L C 2.051 178.689 176.870 -0.388 0.000 1.085 27 L CA 2.269 56.843 54.840 -0.444 0.000 0.755 27 L CB -1.369 40.405 42.059 -0.475 0.000 0.904 27 L HN 0.353 nan 8.230 nan 0.000 0.435 28 G N -0.335 108.301 108.800 -0.275 0.000 2.582 28 G HA2 -0.461 3.504 3.960 0.008 0.000 0.288 28 G HA3 -0.461 3.504 3.960 0.008 0.000 0.288 28 G C 0.307 175.087 174.900 -0.200 0.000 1.247 28 G CA 0.406 45.382 45.100 -0.207 0.000 0.972 28 G HN 0.504 nan 8.290 nan 0.000 0.557 29 N N 0.902 119.505 118.700 -0.162 0.000 3.209 29 N HA 0.476 5.221 4.740 0.008 0.000 0.309 29 N C -0.392 175.038 175.510 -0.133 0.000 1.384 29 N CA 0.898 53.861 53.050 -0.145 0.000 1.173 29 N CB 0.019 38.445 38.487 -0.102 0.000 1.460 29 N HN 0.801 nan 8.380 nan 0.000 0.534 30 S N 0.193 115.796 115.700 -0.161 0.000 2.549 30 S HA 0.476 4.951 4.470 0.008 0.000 0.280 30 S C -0.894 173.662 174.600 -0.073 0.000 1.109 30 S CA -0.717 57.438 58.200 -0.076 0.000 0.905 30 S CB 0.436 63.577 63.200 -0.098 0.000 1.081 30 S HN 0.297 nan 8.310 nan 0.000 0.477 31 W N 1.967 123.243 121.300 -0.040 0.000 2.187 31 W HA 0.477 5.142 4.660 0.008 0.000 0.348 31 W C 1.054 177.581 176.519 0.014 0.000 1.282 31 W CA 0.946 58.291 57.345 0.000 0.000 1.271 31 W CB 0.330 29.813 29.460 0.038 0.000 1.170 31 W HN 0.842 nan 8.180 nan 0.000 0.583 32 G N 0.101 109.086 108.800 0.308 0.000 2.659 32 G HA2 0.608 4.573 3.960 0.008 0.000 0.296 32 G HA3 0.608 4.573 3.960 0.008 0.000 0.296 32 G C -2.257 172.826 174.900 0.306 0.000 1.369 32 G CA -0.849 44.417 45.100 0.276 0.000 0.937 32 G HN 0.288 nan 8.290 nan 0.000 0.485 33 V N 1.941 122.033 119.914 0.295 0.000 2.409 33 V HA 0.414 4.539 4.120 0.008 0.000 0.290 33 V C -0.674 175.608 176.094 0.314 0.000 1.017 33 V CA -0.685 61.770 62.300 0.258 0.000 0.841 33 V CB 1.303 33.210 31.823 0.140 0.000 1.003 33 V HN 0.721 nan 8.190 nan 0.000 0.426 34 L N 7.630 129.033 121.223 0.301 0.000 2.275 34 L HA 0.787 5.132 4.340 0.008 0.000 0.288 34 L C -0.772 176.313 176.870 0.358 0.000 1.046 34 L CA 0.051 55.049 54.840 0.263 0.000 0.805 34 L CB 0.798 42.933 42.059 0.127 0.000 1.193 34 L HN 0.572 nan 8.230 nan 0.000 0.426 35 F N 2.698 122.692 119.950 0.073 0.000 2.578 35 F HA 0.873 5.405 4.527 0.008 0.000 0.311 35 F C -0.475 175.378 175.800 0.088 0.000 1.094 35 F CA -0.782 57.257 58.000 0.064 0.000 0.923 35 F CB 1.088 40.112 39.000 0.040 0.000 1.230 35 F HN 0.538 nan 8.300 nan 0.000 0.450 36 S N 2.093 117.868 115.700 0.124 0.000 2.664 36 S HA 0.803 5.277 4.470 0.008 0.000 0.304 36 S C -1.244 173.464 174.600 0.180 0.000 1.099 36 S CA -0.502 57.722 58.200 0.040 0.000 1.003 36 S CB 1.711 64.927 63.200 0.026 0.000 1.092 36 S HN 1.189 nan 8.310 nan 0.000 0.525 37 H N -1.385 117.711 119.070 0.043 0.000 2.980 37 H HA 0.511 5.072 4.556 0.008 0.000 0.367 37 H C -3.142 172.204 175.328 0.031 0.000 1.206 37 H CA -1.931 54.167 56.048 0.084 0.000 1.126 37 H CB 0.704 30.556 29.762 0.151 0.000 1.838 37 H HN 0.327 nan 8.280 nan 0.000 0.552 38 P HA 0.006 nan 4.420 nan 0.000 0.215 38 P C 0.125 177.364 177.300 -0.102 0.000 1.157 38 P CA 1.218 64.295 63.100 -0.038 0.000 0.859 38 P CB 0.430 32.146 31.700 0.027 0.000 0.786 39 R N -1.062 119.419 120.500 -0.032 0.000 2.594 39 R HA 0.294 4.639 4.340 0.008 0.000 0.265 39 R C -1.472 174.690 176.300 -0.229 0.000 1.070 39 R CA -0.562 55.475 56.100 -0.104 0.000 0.909 39 R CB 0.604 30.862 30.300 -0.070 0.000 1.243 39 R HN -0.253 nan 8.270 nan 0.000 0.455 40 D N 2.815 122.947 120.400 -0.445 0.000 2.361 40 D HA 0.172 4.817 4.640 0.008 0.000 0.239 40 D C 0.078 175.781 176.300 -0.996 0.000 1.200 40 D CA 0.574 53.789 54.000 -1.308 0.000 0.915 40 D CB 0.101 40.311 40.800 -0.984 0.000 1.170 40 D HN 0.521 nan 8.370 nan 0.000 0.444 41 F N -1.868 117.195 119.950 -1.478 0.000 3.080 41 F HA -0.229 4.303 4.527 0.008 0.000 0.292 41 F C 0.637 176.305 175.800 -0.221 0.000 0.891 41 F CA 0.669 58.365 58.000 -0.507 0.000 1.086 41 F CB -2.558 36.312 39.000 -0.216 0.000 1.095 41 F HN 0.250 nan 8.300 nan 0.000 0.633 42 T N -2.764 111.734 114.554 -0.094 0.000 2.893 42 T HA 0.649 5.004 4.350 0.008 0.000 0.291 42 T C -1.356 173.438 174.700 0.157 0.000 1.028 42 T CA -1.627 60.502 62.100 0.049 0.000 0.995 42 T CB 3.372 72.248 68.868 0.013 0.000 1.051 42 T HN -0.174 nan 8.240 nan 0.000 0.470 43 P HA -0.045 nan 4.420 nan 0.000 0.213 43 P C 1.770 179.170 177.300 0.167 0.000 1.170 43 P CA 0.640 63.837 63.100 0.162 0.000 0.889 43 P CB -0.202 31.569 31.700 0.118 0.000 0.782 44 V N 0.960 120.961 119.914 0.145 0.000 2.282 44 V HA -0.250 3.875 4.120 0.008 0.000 0.249 44 V C 2.755 178.966 176.094 0.194 0.000 1.057 44 V CA 2.613 65.006 62.300 0.154 0.000 1.032 44 V CB -1.655 30.252 31.823 0.140 0.000 0.645 44 V HN 0.170 nan 8.190 nan 0.000 0.447 45 S N -0.415 115.418 115.700 0.221 0.000 2.383 45 S HA -0.217 4.258 4.470 0.008 0.000 0.229 45 S C 2.036 176.830 174.600 0.323 0.000 1.030 45 S CA 1.934 60.294 58.200 0.268 0.000 1.002 45 S CB -0.480 62.861 63.200 0.237 0.000 0.829 45 S HN 0.730 nan 8.310 nan 0.000 0.467 46 T N 2.160 116.952 114.554 0.397 0.000 2.708 46 T HA -0.136 4.219 4.350 0.008 0.000 0.266 46 T C 2.444 177.195 174.700 0.086 0.000 1.037 46 T CA 1.856 64.117 62.100 0.267 0.000 1.146 46 T CB -0.960 68.108 68.868 0.334 0.000 0.865 46 T HN 0.778 nan 8.240 nan 0.000 0.435 47 T N 1.036 115.661 114.554 0.117 0.000 2.759 47 T HA -0.119 4.236 4.350 0.008 0.000 0.269 47 T C 1.753 176.492 174.700 0.066 0.000 1.042 47 T CA 1.341 63.490 62.100 0.081 0.000 1.140 47 T CB -0.389 68.540 68.868 0.102 0.000 0.864 47 T HN 0.483 nan 8.240 nan 0.000 0.455 48 E N 0.742 121.013 120.200 0.119 0.000 2.028 48 E HA 0.002 4.357 4.350 0.008 0.000 0.191 48 E C 2.183 178.710 176.600 -0.122 0.000 0.988 48 E CA 1.031 57.503 56.400 0.120 0.000 0.799 48 E CB -0.254 29.646 29.700 0.332 0.000 0.755 48 E HN 0.324 nan 8.360 nan 0.000 0.447 49 L N 0.537 121.744 121.223 -0.028 0.000 2.131 49 L HA -0.081 4.264 4.340 0.008 0.000 0.210 49 L C 2.352 179.176 176.870 -0.078 0.000 1.092 49 L CA 1.655 56.474 54.840 -0.035 0.000 0.759 49 L CB -0.823 41.183 42.059 -0.090 0.000 0.903 49 L HN 0.176 nan 8.230 nan 0.000 0.435 50 G N -1.016 107.715 108.800 -0.114 0.000 2.418 50 G HA2 -0.326 3.638 3.960 0.008 0.000 0.217 50 G HA3 -0.326 3.638 3.960 0.008 0.000 0.217 50 G C 1.797 176.640 174.900 -0.094 0.000 1.158 50 G CA 0.772 45.813 45.100 -0.099 0.000 0.771 50 G HN 0.227 nan 8.290 nan 0.000 0.545 51 R N 0.405 120.826 120.500 -0.131 0.000 2.096 51 R HA -0.002 4.342 4.340 0.008 0.000 0.235 51 R C 2.563 178.719 176.300 -0.240 0.000 1.127 51 R CA 1.454 57.461 56.100 -0.155 0.000 0.968 51 R CB -0.960 29.257 30.300 -0.139 0.000 0.861 51 R HN 0.232 nan 8.270 nan 0.000 0.440 52 V N 0.741 120.406 119.914 -0.414 0.000 2.343 52 V HA -0.225 3.899 4.120 0.008 0.000 0.247 52 V C 2.312 178.387 176.094 -0.031 0.000 1.051 52 V CA 1.966 64.034 62.300 -0.386 0.000 1.036 52 V CB -0.433 30.969 31.823 -0.701 0.000 0.654 52 V HN 0.295 nan 8.190 nan 0.000 0.451 53 I N -0.214 120.392 120.570 0.059 0.000 2.163 53 I HA -0.342 3.833 4.170 0.008 0.000 0.243 53 I C 2.701 178.835 176.117 0.028 0.000 1.085 53 I CA 1.730 63.069 61.300 0.065 0.000 1.347 53 I CB -0.497 37.492 38.000 -0.018 0.000 1.044 53 I HN 0.383 nan 8.210 nan 0.000 0.408 54 Q N 0.433 120.230 119.800 -0.004 0.000 2.135 54 Q HA -0.153 4.192 4.340 0.008 0.000 0.204 54 Q C 1.961 177.976 176.000 0.024 0.000 0.981 54 Q CA 1.272 57.075 55.803 0.001 0.000 0.856 54 Q CB -0.083 28.648 28.738 -0.012 0.000 0.902 54 Q HN 0.552 nan 8.270 nan 0.000 0.425 55 L N 0.738 121.991 121.223 0.051 0.000 2.611 55 L HA -0.001 4.344 4.340 0.008 0.000 0.229 55 L C 1.781 178.786 176.870 0.224 0.000 1.137 55 L CA -0.102 54.800 54.840 0.103 0.000 0.901 55 L CB -0.081 42.063 42.059 0.142 0.000 1.098 55 L HN 0.221 nan 8.230 nan 0.000 0.456 56 E N 0.461 120.773 120.200 0.186 0.000 2.153 56 E HA -0.157 4.198 4.350 0.008 0.000 0.194 56 E C 2.126 178.839 176.600 0.189 0.000 0.988 56 E CA 1.406 57.944 56.400 0.230 0.000 0.811 56 E CB -0.595 29.203 29.700 0.163 0.000 0.746 56 E HN 0.242 nan 8.360 nan 0.000 0.466 57 G N 0.627 109.489 108.800 0.104 0.000 2.432 57 G HA2 -0.248 3.717 3.960 0.008 0.000 0.219 57 G HA3 -0.248 3.717 3.960 0.008 0.000 0.219 57 G C 1.259 176.179 174.900 0.033 0.000 1.135 57 G CA 0.941 46.076 45.100 0.059 0.000 0.767 57 G HN 0.218 nan 8.290 nan 0.000 0.550 58 D N 0.313 120.713 120.400 0.000 0.000 2.144 58 D HA -0.056 4.588 4.640 0.008 0.000 0.200 58 D C 2.141 178.343 176.300 -0.163 0.000 0.978 58 D CA 0.624 54.552 54.000 -0.119 0.000 0.833 58 D CB -0.193 40.470 40.800 -0.229 0.000 0.961 58 D HN 0.357 nan 8.370 nan 0.000 0.470 59 F N 1.522 121.467 119.950 -0.009 0.000 2.146 59 F HA -0.063 4.469 4.527 0.008 0.000 0.298 59 F C 2.502 178.308 175.800 0.009 0.000 1.096 59 F CA 0.828 58.828 58.000 0.000 0.000 1.275 59 F CB -0.203 38.807 39.000 0.017 0.000 1.008 59 F HN -0.185 nan 8.300 nan 0.000 0.480 60 K N 0.924 121.438 120.400 0.190 0.000 2.057 60 K HA -0.205 4.119 4.320 0.008 0.000 0.207 60 K C 1.953 178.586 176.600 0.056 0.000 1.049 60 K CA 1.521 57.874 56.287 0.110 0.000 0.931 60 K CB -0.112 32.441 32.500 0.088 0.000 0.714 60 K HN 0.140 nan 8.250 nan 0.000 0.440 61 K N 0.065 120.480 120.400 0.025 0.000 2.211 61 K HA -0.137 4.187 4.320 0.008 0.000 0.204 61 K C 1.816 178.408 176.600 -0.014 0.000 1.047 61 K CA 1.352 57.637 56.287 -0.003 0.000 0.935 61 K CB -0.005 32.478 32.500 -0.029 0.000 0.728 61 K HN 0.127 nan 8.250 nan 0.000 0.452 62 R N -0.516 119.972 120.500 -0.020 0.000 2.334 62 R HA 0.071 4.416 4.340 0.008 0.000 0.220 62 R C 0.602 176.895 176.300 -0.012 0.000 0.917 62 R CA 0.410 56.479 56.100 -0.051 0.000 1.073 62 R CB 0.658 30.893 30.300 -0.107 0.000 1.056 62 R HN 0.298 nan 8.270 nan 0.000 0.506 63 G N 0.939 109.765 108.800 0.042 0.000 2.198 63 G HA2 -0.244 3.721 3.960 0.008 0.000 0.260 63 G HA3 -0.244 3.721 3.960 0.008 0.000 0.260 63 G C -0.098 174.885 174.900 0.139 0.000 1.025 63 G CA 0.112 45.261 45.100 0.081 0.000 0.769 63 G HN 0.160 nan 8.290 nan 0.000 0.507 64 V N 0.607 120.618 119.914 0.161 0.000 2.347 64 V HA 0.377 4.502 4.120 0.008 0.000 0.280 64 V C 0.585 176.798 176.094 0.198 0.000 1.021 64 V CA -0.816 61.625 62.300 0.235 0.000 0.847 64 V CB 1.599 33.616 31.823 0.325 0.000 0.990 64 V HN 0.322 nan 8.190 nan 0.000 0.444 65 K N 5.392 125.881 120.400 0.148 0.000 2.297 65 K HA 0.540 4.865 4.320 0.008 0.000 0.286 65 K C -0.816 175.955 176.600 0.285 0.000 1.053 65 K CA -0.275 56.089 56.287 0.128 0.000 0.940 65 K CB 1.094 33.513 32.500 -0.136 0.000 1.019 65 K HN 0.499 nan 8.250 nan 0.000 0.475 66 L N 4.451 125.846 121.223 0.287 0.000 2.325 66 L HA 0.569 4.914 4.340 0.008 0.000 0.279 66 L C -0.235 176.866 176.870 0.386 0.000 1.054 66 L CA -0.702 54.266 54.840 0.213 0.000 0.804 66 L CB 0.972 43.007 42.059 -0.040 0.000 1.200 66 L HN 0.599 nan 8.230 nan 0.000 0.436 67 I N 2.071 122.782 120.570 0.235 0.000 2.644 67 I HA 0.633 4.808 4.170 0.008 0.000 0.291 67 I C -0.759 175.137 176.117 -0.368 0.000 1.180 67 I CA -0.220 61.072 61.300 -0.013 0.000 1.040 67 I CB 1.732 39.602 38.000 -0.217 0.000 1.255 67 I HN 0.696 nan 8.210 nan 0.000 0.422 68 A N 7.099 129.584 122.820 -0.557 0.000 2.269 68 A HA 0.941 5.266 4.320 0.008 0.000 0.327 68 A C -1.409 175.913 177.584 -0.437 0.000 1.112 68 A CA -0.634 50.830 52.037 -0.954 0.000 0.865 68 A CB 1.498 20.033 19.000 -0.776 0.000 1.227 68 A HN 0.821 nan 8.150 nan 0.000 0.498 69 L N 0.478 121.496 121.223 -0.342 0.000 2.611 69 L HA 0.601 4.946 4.340 0.008 0.000 0.260 69 L C -0.458 176.242 176.870 -0.283 0.000 0.924 69 L CA 0.045 54.747 54.840 -0.230 0.000 0.901 69 L CB 1.912 43.847 42.059 -0.207 0.000 1.369 69 L HN 1.168 nan 8.230 nan 0.000 0.415 70 S N 1.702 117.261 115.700 -0.236 0.000 2.705 70 S HA 0.424 4.899 4.470 0.008 0.000 0.280 70 S C 0.125 174.664 174.600 -0.101 0.000 1.174 70 S CA -0.554 57.458 58.200 -0.314 0.000 0.823 70 S CB 1.541 64.375 63.200 -0.610 0.000 1.162 70 S HN 0.708 nan 8.310 nan 0.000 0.487 71 C N 1.527 120.754 119.300 -0.122 0.000 2.573 71 C HA 0.297 4.762 4.460 0.008 0.000 0.273 71 C C 0.607 175.541 174.990 -0.093 0.000 1.346 71 C CA -0.421 58.541 59.018 -0.092 0.000 1.702 71 C CB -2.019 25.667 27.740 -0.090 0.000 1.751 71 C HN 0.657 nan 8.230 nan 0.000 0.583 72 D N 2.351 122.696 120.400 -0.091 0.000 2.377 72 D HA 0.101 4.745 4.640 0.008 0.000 0.245 72 D C 0.155 176.232 176.300 -0.371 0.000 1.196 72 D CA 0.333 54.227 54.000 -0.177 0.000 0.962 72 D CB 0.589 41.308 40.800 -0.135 0.000 1.127 72 D HN 0.445 nan 8.370 nan 0.000 0.471 73 N N -1.399 117.106 118.700 -0.326 0.000 2.408 73 N HA -0.007 4.738 4.740 0.008 0.000 0.260 73 N C 0.731 175.962 175.510 -0.466 0.000 1.242 73 N CA -0.543 52.325 53.050 -0.304 0.000 0.959 73 N CB 0.477 38.882 38.487 -0.136 0.000 1.201 73 N HN 0.070 nan 8.380 nan 0.000 0.511 74 V N -0.070 119.699 119.914 -0.242 0.000 2.427 74 V HA -0.156 3.969 4.120 0.008 0.000 0.248 74 V C 2.360 178.451 176.094 -0.005 0.000 1.051 74 V CA 2.184 64.425 62.300 -0.098 0.000 1.048 74 V CB -1.479 30.348 31.823 0.006 0.000 0.666 74 V HN 0.864 nan 8.190 nan 0.000 0.456 75 A N 0.002 122.818 122.820 -0.007 0.000 1.902 75 A HA -0.248 4.077 4.320 0.008 0.000 0.217 75 A C 1.998 179.646 177.584 0.107 0.000 1.181 75 A CA 2.086 54.154 52.037 0.052 0.000 0.623 75 A CB -0.589 18.437 19.000 0.043 0.000 0.818 75 A HN 0.516 nan 8.150 nan 0.000 0.443 76 D N -0.877 119.571 120.400 0.081 0.000 2.097 76 D HA -0.110 4.535 4.640 0.008 0.000 0.195 76 D C 1.708 178.108 176.300 0.166 0.000 0.989 76 D CA 1.466 55.572 54.000 0.176 0.000 0.827 76 D CB -0.648 40.233 40.800 0.134 0.000 0.966 76 D HN 0.740 nan 8.370 nan 0.000 0.456 77 H N 0.501 119.622 119.070 0.085 0.000 2.319 77 H HA -0.096 4.465 4.556 0.008 0.000 0.297 77 H C 2.062 177.448 175.328 0.097 0.000 1.097 77 H CA 1.148 57.273 56.048 0.128 0.000 1.285 77 H CB 0.219 30.044 29.762 0.104 0.000 1.368 77 H HN 0.076 nan 8.280 nan 0.000 0.495 78 K N 0.379 120.905 120.400 0.209 0.000 2.057 78 K HA -0.166 4.159 4.320 0.008 0.000 0.207 78 K C 2.249 178.921 176.600 0.120 0.000 1.049 78 K CA 1.304 57.664 56.287 0.121 0.000 0.931 78 K CB 0.041 32.599 32.500 0.096 0.000 0.714 78 K HN 0.371 nan 8.250 nan 0.000 0.440 79 E N -0.063 120.250 120.200 0.189 0.000 2.046 79 E HA -0.208 4.147 4.350 0.008 0.000 0.190 79 E C 1.808 178.579 176.600 0.284 0.000 0.982 79 E CA 0.944 57.499 56.400 0.257 0.000 0.800 79 E CB -0.121 29.819 29.700 0.399 0.000 0.756 79 E HN 0.386 nan 8.360 nan 0.000 0.449 80 W N 1.432 122.678 121.300 -0.089 0.000 2.425 80 W HA -0.054 4.611 4.660 0.008 0.000 0.277 80 W C 2.160 178.595 176.519 -0.139 0.000 1.231 80 W CA 1.425 58.572 57.345 -0.330 0.000 1.248 80 W CB -0.340 28.532 29.460 -0.982 0.000 1.117 80 W HN -0.013 nan 8.180 nan 0.000 0.568 81 S N 0.598 116.193 115.700 -0.174 0.000 2.400 81 S HA -0.209 4.266 4.470 0.008 0.000 0.232 81 S C 1.588 176.035 174.600 -0.256 0.000 1.025 81 S CA 1.616 59.620 58.200 -0.328 0.000 0.993 81 S CB -0.328 62.758 63.200 -0.190 0.000 0.808 81 S HN 0.290 nan 8.310 nan 0.000 0.478 82 E N 1.461 121.594 120.200 -0.111 0.000 2.110 82 E HA -0.139 4.216 4.350 0.008 0.000 0.193 82 E C 1.529 178.083 176.600 -0.077 0.000 0.988 82 E CA 0.997 57.359 56.400 -0.064 0.000 0.804 82 E CB -0.471 29.236 29.700 0.012 0.000 0.745 82 E HN 0.490 nan 8.360 nan 0.000 0.458 83 D N 0.250 120.603 120.400 -0.079 0.000 2.117 83 D HA -0.092 4.553 4.640 0.008 0.000 0.198 83 D C 2.176 178.359 176.300 -0.195 0.000 0.982 83 D CA 0.624 54.588 54.000 -0.059 0.000 0.828 83 D CB -0.299 40.561 40.800 0.101 0.000 0.967 83 D HN 0.001 nan 8.370 nan 0.000 0.464 84 V N 1.269 120.914 119.914 -0.447 0.000 2.287 84 V HA -0.273 3.851 4.120 0.008 0.000 0.248 84 V C 2.304 178.246 176.094 -0.255 0.000 1.053 84 V CA 1.673 63.699 62.300 -0.457 0.000 1.027 84 V CB -0.420 30.973 31.823 -0.717 0.000 0.646 84 V HN 0.189 nan 8.190 nan 0.000 0.447 85 K N -0.666 119.598 120.400 -0.226 0.000 2.032 85 K HA -0.265 4.060 4.320 0.008 0.000 0.209 85 K C 2.335 178.877 176.600 -0.097 0.000 1.048 85 K CA 1.852 58.051 56.287 -0.147 0.000 0.927 85 K CB -0.791 31.633 32.500 -0.127 0.000 0.712 85 K HN 0.576 nan 8.250 nan 0.000 0.441 86 C N 1.495 120.747 119.300 -0.081 0.000 2.388 86 C HA -0.158 4.307 4.460 0.008 0.000 0.277 86 C C 2.475 177.443 174.990 -0.037 0.000 1.210 86 C CA 0.829 59.821 59.018 -0.043 0.000 1.743 86 C CB -0.996 26.731 27.740 -0.021 0.000 2.047 86 C HN 0.460 nan 8.230 nan 0.000 0.458 87 L N 1.237 122.434 121.223 -0.045 0.000 2.131 87 L HA -0.104 4.241 4.340 0.008 0.000 0.210 87 L C 2.877 179.727 176.870 -0.033 0.000 1.092 87 L CA 2.157 56.981 54.840 -0.027 0.000 0.759 87 L CB -0.567 41.479 42.059 -0.021 0.000 0.903 87 L HN 0.702 nan 8.230 nan 0.000 0.435 88 S N -0.754 114.913 115.700 -0.056 0.000 2.423 88 S HA -0.094 4.380 4.470 0.008 0.000 0.231 88 S C 1.676 176.256 174.600 -0.033 0.000 1.014 88 S CA 0.893 59.063 58.200 -0.050 0.000 0.965 88 S CB -0.243 62.916 63.200 -0.067 0.000 0.785 88 S HN 0.594 nan 8.310 nan 0.000 0.495 89 G N 0.006 108.786 108.800 -0.032 0.000 2.189 89 G HA2 -0.240 3.725 3.960 0.008 0.000 0.267 89 G HA3 -0.240 3.725 3.960 0.008 0.000 0.267 89 G C 0.058 174.943 174.900 -0.025 0.000 0.975 89 G CA 0.279 45.365 45.100 -0.023 0.000 0.644 89 G HN 0.861 nan 8.290 nan 0.000 0.537 90 V N 1.963 121.857 119.914 -0.034 0.000 2.370 90 V HA 0.482 4.607 4.120 0.008 0.000 0.279 90 V C 0.153 176.224 176.094 -0.039 0.000 1.029 90 V CA -1.209 61.072 62.300 -0.032 0.000 0.870 90 V CB 1.714 33.518 31.823 -0.031 0.000 0.984 90 V HN 0.207 nan 8.190 nan 0.000 0.451 91 K N 3.594 123.976 120.400 -0.030 0.000 2.249 91 K HA 0.764 5.089 4.320 0.008 0.000 0.280 91 K C 0.425 177.005 176.600 -0.033 0.000 1.033 91 K CA 0.124 56.392 56.287 -0.031 0.000 0.946 91 K CB 1.166 33.653 32.500 -0.021 0.000 1.005 91 K HN 1.095 nan 8.250 nan 0.000 0.469 92 G N 1.932 110.707 108.800 -0.040 0.000 2.359 92 G HA2 -0.053 3.912 3.960 0.008 0.000 0.314 92 G HA3 -0.053 3.912 3.960 0.008 0.000 0.314 92 G C -1.610 173.256 174.900 -0.056 0.000 1.364 92 G CA -1.056 44.020 45.100 -0.039 0.000 0.978 92 G HN 0.413 nan 8.290 nan 0.000 0.615 93 D N 0.779 121.150 120.400 -0.049 0.000 2.419 93 D HA 0.295 4.940 4.640 0.008 0.000 0.236 93 D C 1.340 177.578 176.300 -0.103 0.000 1.165 93 D CA 0.152 54.115 54.000 -0.062 0.000 0.882 93 D CB 0.315 41.091 40.800 -0.040 0.000 1.201 93 D HN 0.287 nan 8.370 nan 0.000 0.443 94 M N 3.031 122.542 119.600 -0.147 0.000 2.290 94 M HA -0.006 4.479 4.480 0.008 0.000 0.356 94 M C -1.275 174.881 176.300 -0.241 0.000 1.448 94 M CA -0.793 54.348 55.300 -0.265 0.000 0.993 94 M CB -0.037 32.366 32.600 -0.329 0.000 1.934 94 M HN 0.215 nan 8.290 nan 0.000 0.461 95 P HA 0.037 nan 4.420 nan 0.000 0.249 95 P C -1.090 176.230 177.300 0.033 0.000 1.229 95 P CA 0.746 63.793 63.100 -0.088 0.000 0.788 95 P CB -0.037 31.664 31.700 0.001 0.000 1.072 96 Y N -2.725 117.611 120.300 0.061 0.000 2.571 96 Y HA 0.776 5.332 4.550 0.008 0.000 0.341 96 Y C -3.123 172.809 175.900 0.054 0.000 1.076 96 Y CA -3.838 54.328 58.100 0.110 0.000 1.029 96 Y CB -0.312 38.222 38.460 0.125 0.000 1.308 96 Y HN -0.342 nan 8.280 nan 0.000 0.461 97 P HA 0.446 nan 4.420 nan 0.000 0.274 97 P C -0.883 176.459 177.300 0.069 0.000 1.246 97 P CA -0.262 62.885 63.100 0.077 0.000 0.795 97 P CB 1.185 32.873 31.700 -0.020 0.000 1.006 98 I N 1.007 121.564 120.570 -0.021 0.000 2.447 98 I HA 0.353 4.527 4.170 0.008 0.000 0.287 98 I C 0.158 176.230 176.117 -0.074 0.000 1.023 98 I CA -0.834 60.382 61.300 -0.138 0.000 1.083 98 I CB 1.371 39.153 38.000 -0.362 0.000 1.245 98 I HN 0.153 nan 8.210 nan 0.000 0.434 99 I N 4.849 125.370 120.570 -0.082 0.000 2.575 99 I HA 0.279 4.454 4.170 0.008 0.000 0.285 99 I C 0.710 176.929 176.117 0.170 0.000 1.085 99 I CA 0.029 61.331 61.300 0.003 0.000 1.403 99 I CB 1.197 39.147 38.000 -0.085 0.000 1.409 99 I HN 0.659 nan 8.210 nan 0.000 0.557 100 A N 4.292 127.203 122.820 0.151 0.000 2.412 100 A HA 0.261 4.585 4.320 0.008 0.000 0.334 100 A C -0.207 177.361 177.584 -0.026 0.000 1.419 100 A CA -0.412 51.675 52.037 0.084 0.000 0.930 100 A CB -0.034 18.934 19.000 -0.054 0.000 1.149 100 A HN 0.720 nan 8.150 nan 0.000 0.515 101 D N 2.401 122.767 120.400 -0.057 0.000 3.057 101 D HA 0.147 4.792 4.640 0.008 0.000 0.246 101 D C 0.979 177.224 176.300 -0.092 0.000 1.238 101 D CA 0.124 54.059 54.000 -0.108 0.000 0.949 101 D CB 0.114 40.821 40.800 -0.156 0.000 1.086 101 D HN 0.651 nan 8.370 nan 0.000 0.487 102 E N -0.807 119.346 120.200 -0.079 0.000 2.204 102 E HA -0.120 4.235 4.350 0.008 0.000 0.194 102 E C 1.692 178.254 176.600 -0.064 0.000 0.989 102 E CA 1.174 57.530 56.400 -0.073 0.000 0.824 102 E CB 0.116 29.775 29.700 -0.069 0.000 0.756 102 E HN 0.458 nan 8.360 nan 0.000 0.477 103 T N -1.931 112.584 114.554 -0.064 0.000 3.100 103 T HA 0.098 4.453 4.350 0.008 0.000 0.253 103 T C 0.794 175.455 174.700 -0.064 0.000 1.118 103 T CA -0.063 62.003 62.100 -0.057 0.000 1.058 103 T CB 0.167 69.004 68.868 -0.052 0.000 0.953 103 T HN -0.039 nan 8.240 nan 0.000 0.515 104 R N 0.344 120.797 120.500 -0.078 0.000 3.989 104 R HA -0.171 4.174 4.340 0.008 0.000 0.377 104 R C 1.004 177.248 176.300 -0.093 0.000 1.158 104 R CA 1.168 57.219 56.100 -0.083 0.000 1.035 104 R CB -2.413 27.849 30.300 -0.063 0.000 1.557 104 R HN 0.645 nan 8.270 nan 0.000 0.551 105 E N 0.200 120.339 120.200 -0.102 0.000 2.049 105 E HA -0.194 4.160 4.350 0.008 0.000 0.198 105 E C 1.589 178.098 176.600 -0.152 0.000 1.007 105 E CA 1.840 58.173 56.400 -0.112 0.000 0.809 105 E CB -0.172 29.465 29.700 -0.105 0.000 0.749 105 E HN 0.419 nan 8.360 nan 0.000 0.450 106 L N 0.243 121.337 121.223 -0.215 0.000 2.072 106 L HA -0.111 4.233 4.340 0.008 0.000 0.205 106 L C 2.593 179.346 176.870 -0.195 0.000 1.079 106 L CA 0.722 55.390 54.840 -0.288 0.000 0.752 106 L CB -0.498 41.290 42.059 -0.450 0.000 0.906 106 L HN 0.153 nan 8.230 nan 0.000 0.436 107 A N 0.030 122.765 122.820 -0.142 0.000 1.892 107 A HA -0.186 4.139 4.320 0.008 0.000 0.218 107 A C 2.342 179.889 177.584 -0.061 0.000 1.188 107 A CA 2.202 54.191 52.037 -0.080 0.000 0.631 107 A CB -0.892 18.066 19.000 -0.069 0.000 0.822 107 A HN 0.194 nan 8.150 nan 0.000 0.447 108 V N -0.030 119.840 119.914 -0.073 0.000 2.283 108 V HA -0.203 3.922 4.120 0.008 0.000 0.243 108 V C 2.546 178.596 176.094 -0.072 0.000 1.039 108 V CA 2.372 64.637 62.300 -0.058 0.000 1.016 108 V CB -0.641 31.148 31.823 -0.056 0.000 0.650 108 V HN 0.631 nan 8.190 nan 0.000 0.449 109 K N 0.616 120.949 120.400 -0.111 0.000 2.074 109 K HA -0.123 4.202 4.320 0.008 0.000 0.209 109 K C 1.655 178.157 176.600 -0.163 0.000 1.048 109 K CA 1.803 58.006 56.287 -0.140 0.000 0.926 109 K CB -0.483 31.907 32.500 -0.184 0.000 0.713 109 K HN 0.452 nan 8.250 nan 0.000 0.444 110 L N -0.638 120.479 121.223 -0.176 0.000 2.591 110 L HA 0.226 4.570 4.340 0.008 0.000 0.228 110 L C 0.895 177.793 176.870 0.048 0.000 1.133 110 L CA 0.249 54.986 54.840 -0.172 0.000 0.880 110 L CB -0.323 41.550 42.059 -0.310 0.000 1.033 110 L HN 0.525 nan 8.230 nan 0.000 0.450 111 G N 1.978 110.794 108.800 0.028 0.000 2.249 111 G HA2 -0.326 3.639 3.960 0.008 0.000 0.273 111 G HA3 -0.326 3.639 3.960 0.008 0.000 0.273 111 G C 0.575 175.539 174.900 0.107 0.000 1.036 111 G CA 0.746 45.886 45.100 0.066 0.000 0.824 111 G HN 0.604 nan 8.290 nan 0.000 0.504 112 M N -1.799 117.864 119.600 0.105 0.000 2.685 112 M HA 0.609 5.094 4.480 0.008 0.000 0.355 112 M C 0.110 176.444 176.300 0.057 0.000 1.197 112 M CA -0.548 54.824 55.300 0.120 0.000 0.947 112 M CB 0.827 33.554 32.600 0.213 0.000 1.346 112 M HN -0.105 nan 8.290 nan 0.000 0.516 113 V N 1.974 121.908 119.914 0.033 0.000 2.572 113 V HA 0.052 4.177 4.120 0.008 0.000 0.291 113 V C 0.031 176.138 176.094 0.020 0.000 1.039 113 V CA 0.068 62.377 62.300 0.014 0.000 1.055 113 V CB 0.753 32.577 31.823 0.002 0.000 0.969 113 V HN 0.442 nan 8.190 nan 0.000 0.482 114 D N 6.170 126.580 120.400 0.015 0.000 2.414 114 D HA 0.175 4.819 4.640 0.008 0.000 0.242 114 D C -1.106 175.202 176.300 0.014 0.000 1.129 114 D CA -1.054 52.959 54.000 0.020 0.000 0.885 114 D CB 1.286 42.097 40.800 0.019 0.000 1.198 114 D HN 0.337 nan 8.370 nan 0.000 0.437 115 P HA -0.027 nan 4.420 nan 0.000 0.225 115 P C -0.170 177.134 177.300 0.008 0.000 1.156 115 P CA 0.990 64.096 63.100 0.011 0.000 0.787 115 P CB 0.540 32.247 31.700 0.012 0.000 0.802 116 D N -1.577 118.828 120.400 0.009 0.000 2.403 116 D HA 0.047 4.691 4.640 0.008 0.000 0.280 116 D C 0.274 176.577 176.300 0.006 0.000 1.091 116 D CA 0.267 54.271 54.000 0.007 0.000 0.884 116 D CB 0.447 41.252 40.800 0.010 0.000 1.427 116 D HN 0.081 nan 8.370 nan 0.000 0.504 117 E N 2.071 122.275 120.200 0.008 0.000 2.167 117 E HA 0.408 4.763 4.350 0.008 0.000 0.284 117 E C 0.154 176.752 176.600 -0.003 0.000 1.016 117 E CA 0.082 56.485 56.400 0.005 0.000 0.817 117 E CB 1.904 31.610 29.700 0.010 0.000 1.080 117 E HN 0.123 nan 8.360 nan 0.000 0.397 118 R N 0.250 120.747 120.500 -0.006 0.000 2.888 118 R HA 0.432 4.777 4.340 0.008 0.000 0.264 118 R C 0.264 176.556 176.300 -0.013 0.000 1.045 118 R CA -0.765 55.328 56.100 -0.011 0.000 0.962 118 R CB 1.414 31.708 30.300 -0.010 0.000 1.210 118 R HN 0.541 nan 8.270 nan 0.000 0.479 119 T N -1.992 112.552 114.554 -0.017 0.000 2.788 119 T HA 0.037 4.392 4.350 0.008 0.000 0.280 119 T C 1.320 176.012 174.700 -0.014 0.000 0.984 119 T CA -0.174 61.916 62.100 -0.017 0.000 0.972 119 T CB 1.139 69.994 68.868 -0.022 0.000 1.039 119 T HN 0.650 nan 8.240 nan 0.000 0.530 120 S N -0.751 114.941 115.700 -0.013 0.000 2.489 120 S HA -0.062 4.413 4.470 0.008 0.000 0.228 120 S C 1.824 176.416 174.600 -0.013 0.000 0.995 120 S CA 0.716 58.909 58.200 -0.012 0.000 0.934 120 S CB -1.287 61.906 63.200 -0.012 0.000 0.771 120 S HN 1.001 nan 8.310 nan 0.000 0.522 121 T N -2.178 112.367 114.554 -0.015 0.000 3.148 121 T HA 0.431 4.786 4.350 0.008 0.000 0.253 121 T C 1.526 176.217 174.700 -0.016 0.000 1.134 121 T CA 0.484 62.575 62.100 -0.016 0.000 1.051 121 T CB -0.571 68.286 68.868 -0.018 0.000 0.959 121 T HN 1.169 nan 8.240 nan 0.000 0.525 122 G N 1.301 110.092 108.800 -0.015 0.000 2.136 122 G HA2 -0.205 3.760 3.960 0.008 0.000 0.242 122 G HA3 -0.205 3.760 3.960 0.008 0.000 0.242 122 G C 0.001 174.891 174.900 -0.017 0.000 0.989 122 G CA 0.099 45.191 45.100 -0.014 0.000 0.682 122 G HN 0.473 nan 8.290 nan 0.000 0.522 123 M N 0.634 120.222 119.600 -0.020 0.000 2.367 123 M HA 0.395 4.880 4.480 0.008 0.000 0.339 123 M C -1.962 174.323 176.300 -0.024 0.000 1.177 123 M CA -2.529 52.757 55.300 -0.024 0.000 1.068 123 M CB 0.733 33.316 32.600 -0.029 0.000 1.602 123 M HN -0.075 nan 8.290 nan 0.000 0.457 124 P HA 0.372 nan 4.420 nan 0.000 0.271 124 P C -0.929 176.351 177.300 -0.033 0.000 1.233 124 P CA -0.158 62.927 63.100 -0.025 0.000 0.789 124 P CB 0.632 32.317 31.700 -0.026 0.000 0.951 125 L N -0.496 120.708 121.223 -0.030 0.000 2.376 125 L HA 0.457 4.801 4.340 0.008 0.000 0.258 125 L C 0.645 177.496 176.870 -0.033 0.000 1.013 125 L CA -0.915 53.900 54.840 -0.042 0.000 0.822 125 L CB 2.210 44.245 42.059 -0.038 0.000 1.388 125 L HN 0.343 nan 8.230 nan 0.000 0.413 126 T N -2.125 112.400 114.554 -0.049 0.000 2.898 126 T HA 0.281 4.636 4.350 0.008 0.000 0.301 126 T C 0.560 175.261 174.700 0.003 0.000 1.049 126 T CA -0.828 61.257 62.100 -0.025 0.000 1.095 126 T CB 1.046 69.887 68.868 -0.044 0.000 0.976 126 T HN 0.766 nan 8.240 nan 0.000 0.539 127 C N 2.044 121.364 119.300 0.034 0.000 2.511 127 C HA 0.551 5.016 4.460 0.008 0.000 0.308 127 C C 0.864 175.903 174.990 0.082 0.000 2.522 127 C CA -1.213 57.841 59.018 0.060 0.000 1.834 127 C CB -0.541 27.239 27.740 0.066 0.000 1.945 127 C HN 0.939 nan 8.230 nan 0.000 0.472 128 R N 1.131 121.695 120.500 0.107 0.000 2.937 128 R HA 0.544 4.889 4.340 0.008 0.000 0.264 128 R C -0.137 176.185 176.300 0.037 0.000 1.334 128 R CA 0.090 56.263 56.100 0.122 0.000 1.516 128 R CB 0.431 30.824 30.300 0.156 0.000 1.187 128 R HN 0.829 nan 8.270 nan 0.000 0.609 129 A N 1.413 124.244 122.820 0.017 0.000 2.304 129 A HA 0.609 4.934 4.320 0.008 0.000 0.301 129 A C -0.184 177.293 177.584 -0.180 0.000 1.132 129 A CA -0.442 51.507 52.037 -0.147 0.000 0.819 129 A CB 1.110 20.035 19.000 -0.125 0.000 1.094 129 A HN 0.302 nan 8.150 nan 0.000 0.492 130 V N 1.653 121.322 119.914 -0.408 0.000 2.577 130 V HA 0.510 4.635 4.120 0.008 0.000 0.303 130 V C -1.368 174.442 176.094 -0.473 0.000 1.042 130 V CA -0.234 61.921 62.300 -0.243 0.000 0.872 130 V CB 1.248 32.974 31.823 -0.162 0.000 0.998 130 V HN 0.711 nan 8.190 nan 0.000 0.423 131 F N 4.412 124.433 119.950 0.119 0.000 2.493 131 F HA 0.656 5.188 4.527 0.008 0.000 0.329 131 F C 0.060 175.912 175.800 0.087 0.000 1.126 131 F CA -0.687 57.379 58.000 0.110 0.000 0.937 131 F CB 1.685 40.746 39.000 0.102 0.000 1.146 131 F HN 0.223 nan 8.300 nan 0.000 0.442 132 I N 5.084 125.817 120.570 0.270 0.000 2.339 132 I HA 0.436 4.611 4.170 0.008 0.000 0.290 132 I C -0.731 175.543 176.117 0.262 0.000 0.994 132 I CA -0.498 60.967 61.300 0.275 0.000 1.191 132 I CB 1.336 39.506 38.000 0.282 0.000 1.343 132 I HN 0.449 nan 8.210 nan 0.000 0.458 133 I N 5.169 125.862 120.570 0.205 0.000 2.406 133 I HA 0.454 4.629 4.170 0.008 0.000 0.290 133 I C 0.823 176.877 176.117 -0.104 0.000 0.999 133 I CA -0.307 61.025 61.300 0.052 0.000 1.124 133 I CB 1.868 39.851 38.000 -0.028 0.000 1.289 133 I HN 0.580 nan 8.210 nan 0.000 0.441 134 G N 5.194 113.771 108.800 -0.373 0.000 2.616 134 G HA2 0.308 4.273 3.960 0.008 0.000 0.268 134 G HA3 0.308 4.273 3.960 0.008 0.000 0.268 134 G C -1.951 172.515 174.900 -0.723 0.000 1.213 134 G CA -1.084 43.411 45.100 -1.007 0.000 0.926 134 G HN 0.405 nan 8.290 nan 0.000 0.523 135 P HA -0.061 nan 4.420 nan 0.000 0.221 135 P C 0.956 178.056 177.300 -0.333 0.000 1.145 135 P CA 1.312 64.127 63.100 -0.476 0.000 0.795 135 P CB 0.140 31.601 31.700 -0.399 0.000 0.775 136 D N -1.322 118.887 120.400 -0.318 0.000 2.328 136 D HA -0.048 4.597 4.640 0.008 0.000 0.226 136 D C 0.512 176.693 176.300 -0.198 0.000 1.066 136 D CA 0.015 53.888 54.000 -0.212 0.000 0.861 136 D CB -0.501 40.202 40.800 -0.161 0.000 0.912 136 D HN -0.049 nan 8.370 nan 0.000 0.521 137 K N -0.780 119.467 120.400 -0.256 0.000 3.407 137 K HA -0.193 4.132 4.320 0.008 0.000 0.312 137 K C -0.217 176.363 176.600 -0.033 0.000 1.302 137 K CA 0.663 56.804 56.287 -0.244 0.000 0.931 137 K CB -2.138 30.060 32.500 -0.503 0.000 1.257 137 K HN 0.432 nan 8.250 nan 0.000 0.454 138 K N 0.780 121.155 120.400 -0.042 0.000 2.118 138 K HA 0.325 4.650 4.320 0.008 0.000 0.267 138 K C 0.252 176.915 176.600 0.106 0.000 0.991 138 K CA -0.959 55.359 56.287 0.053 0.000 0.916 138 K CB 0.828 33.335 32.500 0.012 0.000 1.041 138 K HN -0.033 nan 8.250 nan 0.000 0.455 139 L N 3.624 124.975 121.223 0.214 0.000 2.369 139 L HA 0.037 4.382 4.340 0.008 0.000 0.279 139 L C 0.632 177.621 176.870 0.197 0.000 1.108 139 L CA 0.620 55.626 54.840 0.277 0.000 0.852 139 L CB 0.413 42.703 42.059 0.385 0.000 1.169 139 L HN 0.504 nan 8.230 nan 0.000 0.452 140 K N 5.252 125.772 120.400 0.199 0.000 2.308 140 K HA 0.315 4.640 4.320 0.008 0.000 0.197 140 K C -0.202 176.512 176.600 0.191 0.000 1.049 140 K CA 0.378 56.782 56.287 0.195 0.000 0.991 140 K CB 0.269 32.933 32.500 0.272 0.000 0.836 140 K HN 0.617 nan 8.250 nan 0.000 0.500 141 L N 0.241 121.587 121.223 0.204 0.000 2.591 141 L HA 0.233 4.578 4.340 0.008 0.000 0.257 141 L C -1.701 175.260 176.870 0.152 0.000 0.935 141 L CA -0.318 54.616 54.840 0.156 0.000 0.873 141 L CB 2.045 44.184 42.059 0.133 0.000 1.397 141 L HN 0.114 nan 8.230 nan 0.000 0.414 142 S N 4.389 120.146 115.700 0.095 0.000 2.564 142 S HA 0.844 5.319 4.470 0.008 0.000 0.274 142 S C -0.890 173.667 174.600 -0.072 0.000 1.124 142 S CA -0.710 57.480 58.200 -0.016 0.000 0.869 142 S CB 1.998 65.224 63.200 0.043 0.000 1.105 142 S HN 0.887 nan 8.310 nan 0.000 0.472 143 I N -0.502 119.950 120.570 -0.196 0.000 2.769 143 I HA 0.667 4.842 4.170 0.008 0.000 0.298 143 I C -1.937 174.090 176.117 -0.150 0.000 1.128 143 I CA -1.490 59.735 61.300 -0.126 0.000 1.031 143 I CB 1.907 39.799 38.000 -0.180 0.000 1.235 143 I HN 0.678 nan 8.210 nan 0.000 0.423 144 L N 6.245 127.488 121.223 0.034 0.000 2.401 144 L HA 0.468 4.813 4.340 0.008 0.000 0.263 144 L C -1.314 175.711 176.870 0.259 0.000 1.004 144 L CA -0.539 54.341 54.840 0.067 0.000 0.881 144 L CB 1.028 43.117 42.059 0.050 0.000 1.219 144 L HN 0.532 nan 8.230 nan 0.000 0.441 145 Y N 3.574 123.849 120.300 -0.041 0.000 2.387 145 Y HA 0.505 5.059 4.550 0.008 0.000 0.330 145 Y C -1.964 173.935 175.900 -0.000 0.000 1.133 145 Y CA -3.230 54.856 58.100 -0.023 0.000 1.152 145 Y CB 1.144 39.585 38.460 -0.032 0.000 1.215 145 Y HN 0.332 nan 8.280 nan 0.000 0.466 146 P HA 0.157 nan 4.420 nan 0.000 0.276 146 P C 0.015 177.373 177.300 0.096 0.000 1.261 146 P CA -0.057 63.091 63.100 0.079 0.000 0.800 146 P CB 1.244 32.961 31.700 0.029 0.000 1.066 147 A N 1.187 124.053 122.820 0.076 0.000 1.978 147 A HA -0.180 4.145 4.320 0.008 0.000 0.220 147 A C 2.005 179.637 177.584 0.081 0.000 1.170 147 A CA 2.633 54.720 52.037 0.083 0.000 0.636 147 A CB -2.158 16.878 19.000 0.060 0.000 0.810 147 A HN 0.706 nan 8.150 nan 0.000 0.448 148 T N -3.597 110.992 114.554 0.057 0.000 2.929 148 T HA 0.004 4.359 4.350 0.008 0.000 0.271 148 T C 0.629 175.361 174.700 0.054 0.000 1.085 148 T CA 1.546 63.673 62.100 0.045 0.000 1.125 148 T CB -0.435 68.445 68.868 0.020 0.000 0.874 148 T HN 0.247 nan 8.240 nan 0.000 0.494 149 T N 1.883 116.481 114.554 0.074 0.000 2.934 149 T HA 0.600 4.954 4.350 0.008 0.000 0.328 149 T C 0.414 175.217 174.700 0.172 0.000 1.068 149 T CA -0.733 61.413 62.100 0.077 0.000 1.018 149 T CB 1.117 69.970 68.868 -0.025 0.000 1.009 149 T HN 0.453 nan 8.240 nan 0.000 0.471 150 G N 2.621 111.511 108.800 0.150 0.000 2.554 150 G HA2 0.366 4.331 3.960 0.008 0.000 0.238 150 G HA3 0.366 4.331 3.960 0.008 0.000 0.238 150 G C 0.084 175.082 174.900 0.163 0.000 1.259 150 G CA -0.490 44.711 45.100 0.167 0.000 0.843 150 G HN 0.594 nan 8.290 nan 0.000 0.582 151 R N 0.130 120.639 120.500 0.015 0.000 2.583 151 R HA 0.204 4.549 4.340 0.008 0.000 0.268 151 R C -0.031 176.083 176.300 -0.310 0.000 1.101 151 R CA -0.668 55.255 56.100 -0.294 0.000 1.180 151 R CB 0.493 30.293 30.300 -0.833 0.000 1.128 151 R HN 0.521 nan 8.270 nan 0.000 0.568 152 N N 1.260 119.739 118.700 -0.370 0.000 2.621 152 N HA 0.093 4.838 4.740 0.008 0.000 0.237 152 N C -0.487 174.819 175.510 -0.339 0.000 0.997 152 N CA -0.219 52.708 53.050 -0.205 0.000 0.918 152 N CB 0.369 38.818 38.487 -0.064 0.000 1.122 152 N HN 0.438 nan 8.380 nan 0.000 0.510 153 F N 0.968 120.902 119.950 -0.028 0.000 2.661 153 F HA 0.053 4.585 4.527 0.009 0.000 0.298 153 F C 2.230 178.014 175.800 -0.027 0.000 1.137 153 F CA 0.209 58.196 58.000 -0.021 0.000 1.454 153 F CB 0.203 39.202 39.000 -0.003 0.000 1.103 153 F HN 0.408 nan 8.300 nan 0.000 0.577 154 S N -0.099 115.646 115.700 0.076 0.000 2.382 154 S HA -0.229 4.246 4.470 0.008 0.000 0.228 154 S C 1.991 176.575 174.600 -0.026 0.000 1.027 154 S CA 1.478 59.678 58.200 0.000 0.000 0.991 154 S CB -0.255 62.941 63.200 -0.007 0.000 0.823 154 S HN 0.349 nan 8.310 nan 0.000 0.469 155 E N 1.660 121.841 120.200 -0.032 0.000 2.110 155 E HA -0.062 4.292 4.350 0.008 0.000 0.193 155 E C 1.736 178.322 176.600 -0.023 0.000 0.988 155 E CA 1.071 57.454 56.400 -0.028 0.000 0.804 155 E CB -0.449 29.231 29.700 -0.033 0.000 0.745 155 E HN 0.550 nan 8.360 nan 0.000 0.458 156 I N 0.079 120.629 120.570 -0.032 0.000 2.226 156 I HA -0.269 3.906 4.170 0.008 0.000 0.245 156 I C 2.315 178.449 176.117 0.027 0.000 1.100 156 I CA 0.879 62.194 61.300 0.024 0.000 1.374 156 I CB -0.250 37.817 38.000 0.111 0.000 1.057 156 I HN 0.153 nan 8.210 nan 0.000 0.413 157 L N 0.171 121.362 121.223 -0.054 0.000 2.046 157 L HA -0.223 4.121 4.340 0.008 0.000 0.208 157 L C 2.803 179.619 176.870 -0.090 0.000 1.077 157 L CA 1.334 56.062 54.840 -0.186 0.000 0.747 157 L CB -0.542 41.342 42.059 -0.292 0.000 0.896 157 L HN 0.213 nan 8.230 nan 0.000 0.432 158 R N 0.216 120.693 120.500 -0.040 0.000 2.083 158 R HA -0.172 4.173 4.340 0.008 0.000 0.237 158 R C 2.275 178.649 176.300 0.124 0.000 1.137 158 R CA 2.146 58.262 56.100 0.028 0.000 0.951 158 R CB -0.272 30.044 30.300 0.027 0.000 0.851 158 R HN 0.394 nan 8.270 nan 0.000 0.434 159 V N -1.434 118.525 119.914 0.075 0.000 2.515 159 V HA -0.124 4.001 4.120 0.008 0.000 0.250 159 V C 2.159 178.263 176.094 0.017 0.000 1.058 159 V CA 1.426 63.769 62.300 0.071 0.000 1.064 159 V CB -0.578 31.277 31.823 0.054 0.000 0.675 159 V HN 0.246 nan 8.190 nan 0.000 0.461 160 I N 0.974 121.529 120.570 -0.026 0.000 2.163 160 I HA -0.203 3.971 4.170 0.008 0.000 0.243 160 I C 2.534 178.542 176.117 -0.181 0.000 1.085 160 I CA 2.137 63.347 61.300 -0.149 0.000 1.347 160 I CB -0.602 37.311 38.000 -0.146 0.000 1.044 160 I HN 0.286 nan 8.210 nan 0.000 0.408 161 D N 0.102 120.478 120.400 -0.039 0.000 2.123 161 D HA -0.195 4.449 4.640 0.008 0.000 0.196 161 D C 2.293 178.655 176.300 0.103 0.000 0.992 161 D CA 1.669 55.710 54.000 0.069 0.000 0.833 161 D CB -0.327 40.583 40.800 0.183 0.000 0.954 161 D HN 0.209 nan 8.370 nan 0.000 0.455 162 S N -0.169 115.599 115.700 0.113 0.000 2.356 162 S HA -0.100 4.375 4.470 0.008 0.000 0.223 162 S C 2.158 176.661 174.600 -0.162 0.000 1.032 162 S CA 0.710 58.787 58.200 -0.205 0.000 1.005 162 S CB -0.306 62.777 63.200 -0.195 0.000 0.867 162 S HN 0.176 nan 8.310 nan 0.000 0.449 163 L N 0.820 121.979 121.223 -0.108 0.000 2.083 163 L HA -0.107 4.238 4.340 0.008 0.000 0.209 163 L C 2.944 179.768 176.870 -0.076 0.000 1.083 163 L CA 1.400 56.211 54.840 -0.048 0.000 0.752 163 L CB -0.486 41.564 42.059 -0.015 0.000 0.899 163 L HN 0.416 nan 8.230 nan 0.000 0.433 164 Q N -0.617 119.020 119.800 -0.272 0.000 2.123 164 Q HA -0.203 4.142 4.340 0.008 0.000 0.199 164 Q C 2.212 178.188 176.000 -0.040 0.000 0.966 164 Q CA 1.106 56.776 55.803 -0.222 0.000 0.845 164 Q CB -0.131 28.372 28.738 -0.391 0.000 0.907 164 Q HN 0.331 nan 8.270 nan 0.000 0.439 165 L N 0.849 122.041 121.223 -0.053 0.000 1.994 165 L HA -0.166 4.179 4.340 0.008 0.000 0.208 165 L C 2.410 179.268 176.870 -0.021 0.000 1.071 165 L CA 2.499 57.324 54.840 -0.025 0.000 0.745 165 L CB -0.957 41.065 42.059 -0.062 0.000 0.892 165 L HN 0.295 nan 8.230 nan 0.000 0.431 166 T N -3.201 111.320 114.554 -0.056 0.000 3.035 166 T HA 0.053 4.408 4.350 0.008 0.000 0.268 166 T C 1.781 176.502 174.700 0.035 0.000 1.109 166 T CA 0.638 62.718 62.100 -0.033 0.000 1.119 166 T CB -0.675 68.146 68.868 -0.079 0.000 0.900 166 T HN 0.364 nan 8.240 nan 0.000 0.503 167 A N 1.109 123.981 122.820 0.086 0.000 2.067 167 A HA 0.024 4.349 4.320 0.008 0.000 0.219 167 A C 2.322 179.964 177.584 0.096 0.000 1.158 167 A CA 1.076 53.191 52.037 0.131 0.000 0.661 167 A CB -0.419 18.734 19.000 0.256 0.000 0.801 167 A HN 0.617 nan 8.150 nan 0.000 0.452 168 Q N -1.361 118.486 119.800 0.078 0.000 2.402 168 Q HA 0.130 4.475 4.340 0.008 0.000 0.231 168 Q C -0.331 175.703 176.000 0.057 0.000 0.888 168 Q CA 0.394 56.236 55.803 0.065 0.000 0.938 168 Q CB 0.558 29.334 28.738 0.063 0.000 1.086 168 Q HN 0.239 nan 8.270 nan 0.000 0.543 169 K N 0.596 121.036 120.400 0.066 0.000 2.435 169 K HA 0.335 4.659 4.320 0.008 0.000 0.251 169 K C -0.798 175.875 176.600 0.122 0.000 0.954 169 K CA -0.518 55.829 56.287 0.100 0.000 0.820 169 K CB 1.528 34.104 32.500 0.126 0.000 1.292 169 K HN -0.121 nan 8.250 nan 0.000 0.436 170 K N 1.446 121.974 120.400 0.214 0.000 3.216 170 K HA 0.116 4.441 4.320 0.008 0.000 0.277 170 K C 0.391 177.088 176.600 0.161 0.000 1.246 170 K CA -0.184 56.226 56.287 0.205 0.000 1.227 170 K CB -0.404 32.248 32.500 0.253 0.000 1.487 170 K HN 0.397 nan 8.250 nan 0.000 0.341 171 V N -3.243 116.699 119.914 0.047 0.000 3.141 171 V HA 0.921 5.046 4.120 0.008 0.000 0.312 171 V C -0.978 175.042 176.094 -0.123 0.000 1.157 171 V CA -1.228 61.015 62.300 -0.094 0.000 1.041 171 V CB 1.960 33.706 31.823 -0.129 0.000 1.071 171 V HN 0.151 nan 8.190 nan 0.000 0.441 172 A N 1.145 123.857 122.820 -0.180 0.000 2.475 172 A HA 0.893 5.218 4.320 0.008 0.000 0.301 172 A C -0.105 177.304 177.584 -0.292 0.000 1.059 172 A CA -0.125 51.792 52.037 -0.201 0.000 0.710 172 A CB 1.721 20.639 19.000 -0.136 0.000 1.288 172 A HN 1.778 nan 8.150 nan 0.000 0.408 173 T N 1.285 115.603 114.554 -0.394 0.000 2.771 173 T HA 0.687 5.041 4.350 0.008 0.000 0.291 173 T C -2.042 172.533 174.700 -0.209 0.000 0.954 173 T CA -1.362 60.395 62.100 -0.571 0.000 1.045 173 T CB 0.903 69.105 68.868 -1.111 0.000 0.917 173 T HN 0.496 nan 8.240 nan 0.000 0.484 174 P HA 0.372 nan 4.420 nan 0.000 0.277 174 P C -0.088 177.277 177.300 0.110 0.000 1.276 174 P CA -0.667 62.458 63.100 0.042 0.000 0.788 174 P CB 0.194 31.956 31.700 0.103 0.000 1.114 175 A N 0.685 123.560 122.820 0.091 0.000 2.567 175 A HA 0.014 4.339 4.320 0.008 0.000 0.240 175 A C 0.760 178.423 177.584 0.132 0.000 1.053 175 A CA 0.699 52.793 52.037 0.095 0.000 0.755 175 A CB -1.122 17.921 19.000 0.071 0.000 0.978 175 A HN 0.713 nan 8.150 nan 0.000 0.507 176 D N -0.715 119.762 120.400 0.128 0.000 3.077 176 D HA -0.189 4.456 4.640 0.008 0.000 0.217 176 D C -0.117 176.269 176.300 0.143 0.000 1.162 176 D CA 1.634 55.700 54.000 0.110 0.000 0.943 176 D CB -1.803 39.037 40.800 0.067 0.000 1.122 176 D HN 0.859 nan 8.370 nan 0.000 0.413 177 W N 2.054 123.358 121.300 0.006 0.000 2.343 177 W HA 0.110 4.774 4.660 0.007 0.000 0.337 177 W C 0.338 176.852 176.519 -0.009 0.000 1.320 177 W CA 0.613 57.960 57.345 0.003 0.000 1.290 177 W CB 0.505 29.968 29.460 0.004 0.000 1.206 177 W HN -0.125 nan 8.180 nan 0.000 0.565 178 Q N 6.990 126.308 119.800 -0.802 0.000 2.345 178 Q HA 0.359 4.703 4.340 0.008 0.000 0.268 178 Q C -2.175 172.833 176.000 -1.652 0.000 1.054 178 Q CA -2.310 52.913 55.803 -0.966 0.000 0.835 178 Q CB 1.216 29.671 28.738 -0.472 0.000 1.339 178 Q HN 0.276 nan 8.270 nan 0.000 0.447 179 P HA -0.029 nan 4.420 nan 0.000 0.261 179 P C 0.646 177.685 177.300 -0.434 0.000 1.173 179 P CA 1.411 64.001 63.100 -0.850 0.000 0.760 179 P CB 0.311 31.771 31.700 -0.400 0.000 0.783 180 G N 1.887 110.583 108.800 -0.174 0.000 2.234 180 G HA2 -0.179 3.785 3.960 0.008 0.000 0.235 180 G HA3 -0.179 3.785 3.960 0.008 0.000 0.235 180 G C 0.019 174.901 174.900 -0.030 0.000 0.997 180 G CA -0.267 44.791 45.100 -0.070 0.000 0.623 180 G HN 0.498 nan 8.290 nan 0.000 0.514 181 D N 1.135 121.467 120.400 -0.114 0.000 2.344 181 D HA 0.465 5.110 4.640 0.008 0.000 0.244 181 D C 1.293 177.752 176.300 0.264 0.000 1.134 181 D CA -0.241 53.769 54.000 0.016 0.000 0.930 181 D CB 0.486 41.243 40.800 -0.072 0.000 1.175 181 D HN 0.756 nan 8.370 nan 0.000 0.437 182 R N -0.154 120.472 120.500 0.208 0.000 2.679 182 R HA 0.295 4.640 4.340 0.008 0.000 0.268 182 R C -0.605 175.871 176.300 0.293 0.000 1.044 182 R CA -0.271 55.962 56.100 0.223 0.000 1.105 182 R CB -0.020 30.377 30.300 0.163 0.000 0.989 182 R HN 0.251 nan 8.270 nan 0.000 0.447 183 C N 2.277 121.676 119.300 0.165 0.000 2.531 183 C HA 0.598 5.063 4.460 0.008 0.000 0.369 183 C C -0.202 174.748 174.990 -0.066 0.000 1.258 183 C CA -0.998 58.021 59.018 0.001 0.000 1.876 183 C CB 1.705 29.383 27.740 -0.103 0.000 2.256 183 C HN 0.775 nan 8.230 nan 0.000 0.510 184 M N 1.680 121.177 119.600 -0.173 0.000 2.336 184 M HA 0.375 4.860 4.480 0.008 0.000 0.342 184 M C -0.461 175.667 176.300 -0.287 0.000 1.128 184 M CA -0.633 54.518 55.300 -0.248 0.000 1.016 184 M CB 0.798 33.255 32.600 -0.239 0.000 1.665 184 M HN 0.324 nan 8.290 nan 0.000 0.445 185 V N 4.190 123.896 119.914 -0.347 0.000 2.508 185 V HA 0.157 4.282 4.120 0.008 0.000 0.281 185 V C 0.581 176.560 176.094 -0.192 0.000 1.041 185 V CA -0.812 61.243 62.300 -0.408 0.000 1.016 185 V CB 0.735 32.279 31.823 -0.466 0.000 0.984 185 V HN 0.735 nan 8.190 nan 0.000 0.478 186 V N 4.443 124.286 119.914 -0.118 0.000 2.872 186 V HA 0.182 4.307 4.120 0.008 0.000 0.307 186 V C -1.261 174.822 176.094 -0.018 0.000 1.072 186 V CA -0.838 61.430 62.300 -0.052 0.000 1.148 186 V CB 0.187 31.999 31.823 -0.019 0.000 0.954 186 V HN 0.705 nan 8.190 nan 0.000 0.490 187 P HA -0.027 nan 4.420 nan 0.000 0.218 187 P C 1.638 178.951 177.300 0.021 0.000 1.148 187 P CA 1.854 64.961 63.100 0.011 0.000 0.822 187 P CB -0.104 31.594 31.700 -0.004 0.000 0.784 188 G N -0.541 108.270 108.800 0.019 0.000 2.501 188 G HA2 -0.128 3.837 3.960 0.008 0.000 0.220 188 G HA3 -0.128 3.837 3.960 0.008 0.000 0.220 188 G C 0.466 175.393 174.900 0.045 0.000 1.114 188 G CA 0.170 45.286 45.100 0.027 0.000 0.757 188 G HN 0.215 nan 8.290 nan 0.000 0.559 189 V N 1.866 121.820 119.914 0.065 0.000 2.455 189 V HA 0.324 4.449 4.120 0.008 0.000 0.273 189 V C 0.863 177.006 176.094 0.081 0.000 1.045 189 V CA -0.482 61.876 62.300 0.098 0.000 0.976 189 V CB 0.986 32.923 31.823 0.189 0.000 0.993 189 V HN 0.421 nan 8.190 nan 0.000 0.475 190 S N 4.750 120.490 115.700 0.067 0.000 2.614 190 S HA 0.447 4.922 4.470 0.008 0.000 0.265 190 S C 1.354 175.993 174.600 0.065 0.000 1.303 190 S CA 0.023 58.255 58.200 0.054 0.000 1.000 190 S CB 1.501 64.724 63.200 0.038 0.000 0.935 190 S HN 0.982 nan 8.310 nan 0.000 0.551 191 A N 1.071 123.923 122.820 0.053 0.000 1.930 191 A HA -0.042 4.283 4.320 0.008 0.000 0.217 191 A C 2.052 179.666 177.584 0.050 0.000 1.175 191 A CA 1.526 53.596 52.037 0.055 0.000 0.627 191 A CB -1.071 17.954 19.000 0.040 0.000 0.815 191 A HN 0.964 nan 8.150 nan 0.000 0.443 192 E N -0.502 119.720 120.200 0.037 0.000 2.023 192 E HA -0.256 4.099 4.350 0.008 0.000 0.196 192 E C 2.089 178.705 176.600 0.026 0.000 1.003 192 E CA 1.491 57.908 56.400 0.027 0.000 0.809 192 E CB -0.224 29.488 29.700 0.019 0.000 0.755 192 E HN 0.799 nan 8.360 nan 0.000 0.449 193 E N 0.450 120.667 120.200 0.029 0.000 2.085 193 E HA -0.226 4.129 4.350 0.008 0.000 0.194 193 E C 2.022 178.634 176.600 0.020 0.000 0.994 193 E CA 1.029 57.439 56.400 0.016 0.000 0.801 193 E CB -0.101 29.614 29.700 0.024 0.000 0.743 193 E HN 0.247 nan 8.360 nan 0.000 0.453 194 A N 1.211 124.085 122.820 0.090 0.000 2.019 194 A HA -0.194 4.130 4.320 0.008 0.000 0.219 194 A C 1.940 179.589 177.584 0.107 0.000 1.164 194 A CA 1.404 53.549 52.037 0.179 0.000 0.644 194 A CB -0.352 18.795 19.000 0.246 0.000 0.805 194 A HN 0.178 nan 8.150 nan 0.000 0.449 195 K N -0.607 119.828 120.400 0.060 0.000 2.113 195 K HA -0.164 4.161 4.320 0.008 0.000 0.208 195 K C 2.104 178.711 176.600 0.013 0.000 1.047 195 K CA 1.963 58.274 56.287 0.039 0.000 0.928 195 K CB -0.323 32.192 32.500 0.025 0.000 0.716 195 K HN 0.777 nan 8.250 nan 0.000 0.446 196 T N -1.197 113.344 114.554 -0.022 0.000 3.033 196 T HA 0.030 4.385 4.350 0.008 0.000 0.248 196 T C 1.813 176.437 174.700 -0.126 0.000 1.040 196 T CA -0.093 61.975 62.100 -0.054 0.000 1.133 196 T CB -0.171 68.665 68.868 -0.052 0.000 0.895 196 T HN -0.047 nan 8.240 nan 0.000 0.465 197 L N 0.181 121.269 121.223 -0.226 0.000 2.093 197 L HA 0.366 4.711 4.340 0.008 0.000 0.208 197 L C -0.146 176.274 176.870 -0.751 0.000 1.085 197 L CA 1.302 55.814 54.840 -0.546 0.000 0.755 197 L CB -0.421 41.204 42.059 -0.723 0.000 0.904 197 L HN 0.318 nan 8.230 nan 0.000 0.435 198 F N -0.321 119.638 119.950 0.015 0.000 2.646 198 F HA 0.378 4.911 4.527 0.010 0.000 0.336 198 F C -1.681 174.131 175.800 0.020 0.000 1.437 198 F CA -1.979 56.033 58.000 0.020 0.000 1.142 198 F CB 0.225 39.237 39.000 0.022 0.000 1.530 198 F HN -0.070 nan 8.300 nan 0.000 0.591 199 P HA -0.053 nan 4.420 nan 0.000 0.230 199 P C 0.369 177.724 177.300 0.091 0.000 1.158 199 P CA 1.068 64.221 63.100 0.088 0.000 0.769 199 P CB 0.436 32.163 31.700 0.046 0.000 0.807 200 N N -0.560 118.208 118.700 0.113 0.000 2.238 200 N HA 0.111 4.856 4.740 0.008 0.000 0.222 200 N C 0.632 176.198 175.510 0.094 0.000 1.133 200 N CA -0.191 52.911 53.050 0.088 0.000 0.854 200 N CB -0.030 38.503 38.487 0.078 0.000 1.041 200 N HN 0.272 nan 8.380 nan 0.000 0.510 201 M N 1.163 120.834 119.600 0.118 0.000 2.248 201 M HA 0.001 4.486 4.480 0.008 0.000 0.345 201 M C 0.106 176.448 176.300 0.070 0.000 1.243 201 M CA 0.684 56.038 55.300 0.090 0.000 1.090 201 M CB 0.716 33.375 32.600 0.099 0.000 1.683 201 M HN -0.040 nan 8.290 nan 0.000 0.450 202 E N 4.585 124.833 120.200 0.080 0.000 2.145 202 E HA 0.375 4.730 4.350 0.008 0.000 0.270 202 E C -1.772 174.889 176.600 0.103 0.000 0.906 202 E CA -0.652 55.798 56.400 0.084 0.000 0.761 202 E CB 1.515 31.263 29.700 0.079 0.000 1.116 202 E HN 0.596 nan 8.360 nan 0.000 0.408 203 V N 5.612 125.558 119.914 0.053 0.000 2.364 203 V HA 0.211 4.335 4.120 0.008 0.000 0.272 203 V C 0.254 176.361 176.094 0.021 0.000 1.036 203 V CA -0.538 61.772 62.300 0.018 0.000 0.880 203 V CB 1.113 32.930 31.823 -0.010 0.000 0.991 203 V HN 0.538 nan 8.190 nan 0.000 0.460 204 K N 4.216 124.635 120.400 0.032 0.000 2.258 204 K HA 0.637 4.962 4.320 0.008 0.000 0.284 204 K C 0.270 176.837 176.600 -0.055 0.000 1.051 204 K CA -0.424 55.879 56.287 0.027 0.000 0.923 204 K CB 1.029 33.611 32.500 0.137 0.000 1.046 204 K HN 0.802 nan 8.250 nan 0.000 0.474 205 A N 3.557 126.354 122.820 -0.039 0.000 2.488 205 A HA 0.317 4.642 4.320 0.008 0.000 0.249 205 A C -0.169 177.379 177.584 -0.061 0.000 1.083 205 A CA -0.400 51.605 52.037 -0.052 0.000 0.768 205 A CB 0.059 19.043 19.000 -0.026 0.000 1.017 205 A HN 0.610 nan 8.150 nan 0.000 0.496 206 V N 0.334 120.200 119.914 -0.082 0.000 3.001 206 V HA 0.611 4.736 4.120 0.008 0.000 0.314 206 V C -2.101 173.983 176.094 -0.016 0.000 1.099 206 V CA -1.734 60.532 62.300 -0.057 0.000 0.989 206 V CB 1.118 32.877 31.823 -0.107 0.000 1.040 206 V HN 0.584 nan 8.190 nan 0.000 0.434 207 P HA -0.150 nan 4.420 nan 0.000 0.216 207 P C 1.811 179.128 177.300 0.028 0.000 1.150 207 P CA 2.216 65.328 63.100 0.019 0.000 0.843 207 P CB 0.010 31.725 31.700 0.025 0.000 0.787 208 S N -1.765 113.965 115.700 0.050 0.000 2.474 208 S HA 0.066 4.541 4.470 0.008 0.000 0.235 208 S C 1.813 176.445 174.600 0.052 0.000 0.997 208 S CA 0.869 59.108 58.200 0.065 0.000 0.949 208 S CB -1.427 61.844 63.200 0.118 0.000 0.766 208 S HN 0.337 nan 8.310 nan 0.000 0.517 209 G N 0.939 109.758 108.800 0.031 0.000 2.162 209 G HA2 -0.279 3.685 3.960 0.008 0.000 0.260 209 G HA3 -0.279 3.685 3.960 0.008 0.000 0.260 209 G C 0.020 174.934 174.900 0.024 0.000 0.976 209 G CA 0.502 45.611 45.100 0.016 0.000 0.655 209 G HN 0.625 nan 8.290 nan 0.000 0.533 210 K N -0.492 119.942 120.400 0.057 0.000 2.102 210 K HA 0.538 4.863 4.320 0.008 0.000 0.244 210 K C 1.241 177.843 176.600 0.003 0.000 1.021 210 K CA -0.025 56.325 56.287 0.105 0.000 0.913 210 K CB 0.959 33.627 32.500 0.280 0.000 1.062 210 K HN 0.252 nan 8.250 nan 0.000 0.485 211 G N 0.838 109.660 108.800 0.036 0.000 3.805 211 G HA2 0.024 3.989 3.960 0.008 0.000 0.290 211 G HA3 0.024 3.989 3.960 0.008 0.000 0.290 211 G C 0.494 175.364 174.900 -0.050 0.000 1.077 211 G CA -0.236 44.839 45.100 -0.041 0.000 0.852 211 G HN 0.706 nan 8.290 nan 0.000 0.531 212 Y N -1.545 118.734 120.300 -0.035 0.000 2.523 212 Y HA 0.422 4.974 4.550 0.003 0.000 0.279 212 Y C 0.860 176.699 175.900 -0.101 0.000 1.139 212 Y CA -0.910 57.154 58.100 -0.059 0.000 1.296 212 Y CB 0.192 38.620 38.460 -0.054 0.000 1.045 212 Y HN 0.022 nan 8.280 nan 0.000 0.538 213 L N 3.583 124.466 121.223 -0.567 0.000 2.375 213 L HA 0.368 4.713 4.340 0.008 0.000 0.276 213 L C -0.767 175.912 176.870 -0.318 0.000 1.162 213 L CA -0.322 54.247 54.840 -0.452 0.000 0.991 213 L CB -0.336 41.421 42.059 -0.504 0.000 1.315 213 L HN 0.152 nan 8.230 nan 0.000 0.431 214 R N 4.002 124.314 120.500 -0.313 0.000 2.409 214 R HA 0.403 4.748 4.340 0.008 0.000 0.313 214 R C -1.383 174.748 176.300 -0.281 0.000 0.953 214 R CA -0.633 55.343 56.100 -0.207 0.000 0.849 214 R CB 1.344 31.565 30.300 -0.132 0.000 1.171 214 R HN 0.313 nan 8.270 nan 0.000 0.458 215 Y N 0.388 120.632 120.300 -0.092 0.000 2.387 215 Y HA 0.465 5.018 4.550 0.006 0.000 0.330 215 Y C 0.855 176.692 175.900 -0.106 0.000 1.133 215 Y CA -0.427 57.620 58.100 -0.089 0.000 1.152 215 Y CB 2.330 40.762 38.460 -0.045 0.000 1.215 215 Y HN 0.367 nan 8.280 nan 0.000 0.466 216 T N 3.384 117.968 114.554 0.049 0.000 2.916 216 T HA 0.471 4.826 4.350 0.008 0.000 0.305 216 T C -2.972 171.772 174.700 0.074 0.000 1.119 216 T CA -2.316 59.795 62.100 0.017 0.000 1.008 216 T CB 1.287 70.067 68.868 -0.146 0.000 1.129 216 T HN 0.221 nan 8.240 nan 0.000 0.480 217 P HA 0.096 nan 4.420 nan 0.000 0.268 217 P C -0.771 176.607 177.300 0.130 0.000 1.208 217 P CA -0.134 63.029 63.100 0.106 0.000 0.777 217 P CB 0.247 32.001 31.700 0.090 0.000 0.875 218 Q N 3.164 123.054 119.800 0.150 0.000 2.274 218 Q HA 0.096 4.441 4.340 0.008 0.000 0.280 218 Q C -1.984 174.108 176.000 0.153 0.000 1.047 218 Q CA -1.306 54.603 55.803 0.178 0.000 0.907 218 Q CB -0.262 28.619 28.738 0.238 0.000 1.171 218 Q HN 0.286 nan 8.270 nan 0.000 0.381 219 P HA 0.186 nan 4.420 nan 0.000 0.272 219 P C -1.157 176.208 177.300 0.108 0.000 1.230 219 P CA -0.149 63.043 63.100 0.153 0.000 0.788 219 P CB 0.758 32.574 31.700 0.194 0.000 0.949 220 K N 0.000 120.448 120.400 0.080 0.000 2.780 220 K HA 0.000 4.325 4.320 0.008 0.000 0.191 220 K CA 0.000 56.320 56.287 0.055 0.000 0.838 220 K CB 0.000 32.532 32.500 0.054 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543