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_C 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 YLRYTPQPKS 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 3.944 3.960 -0.027 0.000 0.244 2 G C 0.000 174.893 174.900 -0.012 0.000 0.946 2 G CA 0.000 45.106 45.100 0.011 0.000 0.502 3 I N 1.835 122.419 120.570 0.023 0.000 2.406 3 I HA 0.438 4.592 4.170 -0.027 0.000 0.290 3 I C 0.930 177.110 176.117 0.105 0.000 0.999 3 I CA -0.688 60.617 61.300 0.009 0.000 1.124 3 I CB 1.068 39.006 38.000 -0.104 0.000 1.289 3 I HN 0.721 nan 8.210 nan 0.000 0.441 4 T N 4.284 118.888 114.554 0.083 0.000 2.902 4 T HA 0.621 4.955 4.350 -0.027 0.000 0.280 4 T C 0.342 175.117 174.700 0.125 0.000 0.992 4 T CA -0.832 61.328 62.100 0.099 0.000 1.015 4 T CB 1.123 70.030 68.868 0.066 0.000 1.044 4 T HN 0.327 nan 8.240 nan 0.000 0.520 5 L N 1.924 123.220 121.223 0.122 0.000 2.540 5 L HA 0.360 4.684 4.340 -0.027 0.000 0.276 5 L C 1.767 178.698 176.870 0.101 0.000 1.212 5 L CA 0.934 55.850 54.840 0.126 0.000 0.893 5 L CB -0.234 41.889 42.059 0.107 0.000 1.138 5 L HN 1.238 nan 8.230 nan 0.000 0.491 6 G N 1.829 110.695 108.800 0.110 0.000 2.195 6 G HA2 -0.225 3.718 3.960 -0.027 0.000 0.246 6 G HA3 -0.225 3.718 3.960 -0.027 0.000 0.246 6 G C 0.248 175.197 174.900 0.082 0.000 0.984 6 G CA -0.247 44.902 45.100 0.082 0.000 0.633 6 G HN 0.638 nan 8.290 nan 0.000 0.525 7 E N 0.336 120.596 120.200 0.100 0.000 2.373 7 E HA 0.379 4.713 4.350 -0.027 0.000 0.267 7 E C 0.705 177.381 176.600 0.127 0.000 1.032 7 E CA -0.360 56.094 56.400 0.090 0.000 0.889 7 E CB 1.466 31.208 29.700 0.070 0.000 0.984 7 E HN 0.134 nan 8.360 nan 0.000 0.425 8 V N 4.303 124.284 119.914 0.112 0.000 2.540 8 V HA -0.104 4.000 4.120 -0.027 0.000 0.297 8 V C 0.219 176.458 176.094 0.242 0.000 1.024 8 V CA 0.425 62.824 62.300 0.164 0.000 1.105 8 V CB -0.379 31.534 31.823 0.150 0.000 0.938 8 V HN 0.479 nan 8.190 nan 0.000 0.482 9 F N 8.279 128.339 119.950 0.184 0.000 2.471 9 F HA 0.342 4.853 4.527 -0.027 0.000 0.353 9 F C -1.550 174.441 175.800 0.318 0.000 1.113 9 F CA -2.101 56.034 58.000 0.224 0.000 1.262 9 F CB 0.747 39.928 39.000 0.302 0.000 1.146 9 F HN 0.365 nan 8.300 nan 0.000 0.578 10 P HA -0.077 nan 4.420 nan 0.000 0.264 10 P C -0.831 176.565 177.300 0.160 0.000 1.193 10 P CA 0.152 63.264 63.100 0.020 0.000 0.763 10 P CB 0.357 31.995 31.700 -0.103 0.000 0.810 11 N N 3.477 122.094 118.700 -0.140 0.000 3.124 11 N HA 0.088 4.811 4.740 -0.027 0.000 0.284 11 N C -0.637 174.786 175.510 -0.146 0.000 1.209 11 N CA -0.492 52.313 53.050 -0.407 0.000 1.149 11 N CB -1.110 36.865 38.487 -0.853 0.000 1.434 11 N HN 0.184 nan 8.380 nan 0.000 0.529 12 F N -0.458 119.528 119.950 0.061 0.000 2.410 12 F HA 0.471 4.980 4.527 -0.030 0.000 0.334 12 F C 0.580 176.412 175.800 0.054 0.000 1.134 12 F CA -1.065 56.942 58.000 0.012 0.000 1.227 12 F CB 0.618 39.588 39.000 -0.049 0.000 1.194 12 F HN 0.082 nan 8.300 nan 0.000 0.571 13 E N 1.440 121.793 120.200 0.254 0.000 2.156 13 E HA 0.654 4.988 4.350 -0.027 0.000 0.279 13 E C -1.196 175.551 176.600 0.246 0.000 0.965 13 E CA -0.848 55.670 56.400 0.196 0.000 0.789 13 E CB 1.302 31.060 29.700 0.097 0.000 1.098 13 E HN 0.949 nan 8.360 nan 0.000 0.397 14 A N 4.069 127.039 122.820 0.251 0.000 2.539 14 A HA 0.375 4.679 4.320 -0.027 0.000 0.296 14 A C -1.019 176.628 177.584 0.104 0.000 1.073 14 A CA -0.846 51.291 52.037 0.167 0.000 0.700 14 A CB 1.652 20.768 19.000 0.194 0.000 1.296 14 A HN 0.635 nan 8.150 nan 0.000 0.405 15 D N 0.445 120.881 120.400 0.060 0.000 2.329 15 D HA 0.635 5.259 4.640 -0.027 0.000 0.246 15 D C 0.262 176.597 176.300 0.059 0.000 1.111 15 D CA 1.043 55.075 54.000 0.052 0.000 0.941 15 D CB 1.441 42.262 40.800 0.035 0.000 1.169 15 D HN 0.834 nan 8.370 nan 0.000 0.441 16 S N -1.264 114.474 115.700 0.062 0.000 2.661 16 S HA 0.210 4.663 4.470 -0.027 0.000 0.268 16 S C 0.827 175.477 174.600 0.083 0.000 1.162 16 S CA -0.034 58.210 58.200 0.073 0.000 0.817 16 S CB 0.751 63.959 63.200 0.013 0.000 1.141 16 S HN 0.371 nan 8.310 nan 0.000 0.477 17 T N -0.569 114.040 114.554 0.092 0.000 3.025 17 T HA -0.002 4.332 4.350 -0.027 0.000 0.270 17 T C 1.517 176.249 174.700 0.053 0.000 1.126 17 T CA 1.330 63.477 62.100 0.077 0.000 1.105 17 T CB -1.084 67.820 68.868 0.061 0.000 0.884 17 T HN 1.016 nan 8.240 nan 0.000 0.522 18 I N -2.281 118.320 120.570 0.051 0.000 3.941 18 I HA 0.650 4.803 4.170 -0.027 0.000 0.335 18 I C 0.835 176.992 176.117 0.065 0.000 1.402 18 I CA -0.409 60.929 61.300 0.063 0.000 1.112 18 I CB -0.349 37.707 38.000 0.093 0.000 1.043 18 I HN 0.380 nan 8.210 nan 0.000 0.395 19 G N 1.814 110.648 108.800 0.057 0.000 2.610 19 G HA2 -0.155 3.789 3.960 -0.027 0.000 0.304 19 G HA3 -0.155 3.789 3.960 -0.027 0.000 0.304 19 G C -0.833 174.102 174.900 0.057 0.000 1.309 19 G CA -0.813 44.320 45.100 0.055 0.000 0.906 19 G HN 0.362 nan 8.290 nan 0.000 0.521 20 K N -0.042 120.392 120.400 0.057 0.000 2.401 20 K HA 0.448 4.752 4.320 -0.027 0.000 0.278 20 K C 0.192 176.838 176.600 0.077 0.000 1.018 20 K CA 0.304 56.629 56.287 0.063 0.000 0.981 20 K CB 0.526 33.059 32.500 0.056 0.000 0.933 20 K HN 0.861 nan 8.250 nan 0.000 0.477 21 L N -0.527 120.748 121.223 0.088 0.000 2.393 21 L HA 0.600 4.924 4.340 -0.027 0.000 0.260 21 L C -1.060 175.872 176.870 0.103 0.000 1.002 21 L CA -0.914 53.988 54.840 0.104 0.000 0.818 21 L CB 1.630 43.736 42.059 0.077 0.000 1.369 21 L HN 0.318 nan 8.230 nan 0.000 0.412 22 K N 1.002 121.461 120.400 0.097 0.000 2.339 22 K HA 0.374 4.677 4.320 -0.027 0.000 0.264 22 K C 0.231 176.858 176.600 0.044 0.000 0.986 22 K CA -0.631 55.683 56.287 0.044 0.000 0.866 22 K CB 0.940 33.459 32.500 0.031 0.000 1.103 22 K HN 0.592 nan 8.250 nan 0.000 0.441 23 F N 3.931 123.684 119.950 -0.328 0.000 2.091 23 F HA -0.227 4.282 4.527 -0.030 0.000 0.299 23 F C 1.469 177.318 175.800 0.083 0.000 1.103 23 F CA 2.019 59.811 58.000 -0.347 0.000 1.228 23 F CB -0.089 38.237 39.000 -1.124 0.000 0.984 23 F HN 0.798 nan 8.300 nan 0.000 0.477 24 H N -1.176 117.770 119.070 -0.207 0.000 2.387 24 H HA -0.152 4.387 4.556 -0.028 0.000 0.299 24 H C 1.675 176.891 175.328 -0.186 0.000 1.090 24 H CA 0.906 56.812 56.048 -0.238 0.000 1.332 24 H CB -0.038 29.667 29.762 -0.095 0.000 1.386 24 H HN 0.265 nan 8.280 nan 0.000 0.516 25 D N 0.098 120.523 120.400 0.042 0.000 2.097 25 D HA -0.153 4.471 4.640 -0.027 0.000 0.197 25 D C 1.886 178.184 176.300 -0.003 0.000 0.984 25 D CA 0.711 54.723 54.000 0.019 0.000 0.826 25 D CB -0.575 40.254 40.800 0.048 0.000 0.973 25 D HN 0.438 nan 8.370 nan 0.000 0.460 26 W N 1.040 122.266 121.300 -0.123 0.000 2.358 26 W HA -0.149 4.490 4.660 -0.034 0.000 0.303 26 W C 1.940 178.359 176.519 -0.168 0.000 1.208 26 W CA 0.844 58.126 57.345 -0.105 0.000 1.274 26 W CB -0.391 29.043 29.460 -0.044 0.000 1.138 26 W HN -0.030 nan 8.180 nan 0.000 0.515 27 L N 1.267 122.292 121.223 -0.330 0.000 2.056 27 L HA 0.128 4.452 4.340 -0.027 0.000 0.207 27 L C 2.050 178.647 176.870 -0.456 0.000 1.078 27 L CA 2.423 56.930 54.840 -0.555 0.000 0.749 27 L CB -1.449 40.280 42.059 -0.550 0.000 0.901 27 L HN 0.370 nan 8.230 nan 0.000 0.433 28 G N -0.346 108.261 108.800 -0.322 0.000 2.582 28 G HA2 -0.453 3.490 3.960 -0.027 0.000 0.288 28 G HA3 -0.453 3.490 3.960 -0.027 0.000 0.288 28 G C 0.260 175.024 174.900 -0.227 0.000 1.247 28 G CA 0.410 45.368 45.100 -0.236 0.000 0.972 28 G HN 0.561 nan 8.290 nan 0.000 0.557 29 N N 1.019 119.611 118.700 -0.180 0.000 3.322 29 N HA 0.485 5.208 4.740 -0.027 0.000 0.290 29 N C -0.491 174.936 175.510 -0.139 0.000 1.297 29 N CA 0.904 53.862 53.050 -0.152 0.000 1.167 29 N CB -0.025 38.398 38.487 -0.107 0.000 1.434 29 N HN 0.853 nan 8.380 nan 0.000 0.526 30 S N 0.688 116.283 115.700 -0.176 0.000 2.537 30 S HA 0.396 4.850 4.470 -0.027 0.000 0.271 30 S C -1.184 173.349 174.600 -0.112 0.000 1.148 30 S CA -0.734 57.407 58.200 -0.098 0.000 0.868 30 S CB 0.271 63.400 63.200 -0.120 0.000 1.115 30 S HN 0.307 nan 8.310 nan 0.000 0.461 31 W N 2.066 123.339 121.300 -0.046 0.000 2.148 31 W HA 0.489 5.131 4.660 -0.029 0.000 0.347 31 W C 1.086 177.611 176.519 0.011 0.000 1.288 31 W CA 1.066 58.409 57.345 -0.004 0.000 1.252 31 W CB 0.348 29.831 29.460 0.037 0.000 1.156 31 W HN 0.849 nan 8.180 nan 0.000 0.580 32 G N 0.025 109.002 108.800 0.295 0.000 2.690 32 G HA2 0.618 4.562 3.960 -0.027 0.000 0.293 32 G HA3 0.618 4.562 3.960 -0.027 0.000 0.293 32 G C -2.264 172.823 174.900 0.312 0.000 1.399 32 G CA -0.875 44.392 45.100 0.279 0.000 0.890 32 G HN 0.290 nan 8.290 nan 0.000 0.485 33 V N 1.470 121.566 119.914 0.304 0.000 2.409 33 V HA 0.457 4.561 4.120 -0.027 0.000 0.290 33 V C -0.694 175.603 176.094 0.338 0.000 1.017 33 V CA -0.668 61.794 62.300 0.270 0.000 0.841 33 V CB 1.304 33.221 31.823 0.156 0.000 1.003 33 V HN 0.752 nan 8.190 nan 0.000 0.426 34 L N 7.567 128.991 121.223 0.336 0.000 2.282 34 L HA 0.836 5.159 4.340 -0.027 0.000 0.288 34 L C -0.836 176.281 176.870 0.411 0.000 1.033 34 L CA 0.081 55.106 54.840 0.308 0.000 0.807 34 L CB 0.925 43.094 42.059 0.182 0.000 1.209 34 L HN 0.567 nan 8.230 nan 0.000 0.423 35 F N 2.444 122.451 119.950 0.095 0.000 2.578 35 F HA 0.894 5.402 4.527 -0.032 0.000 0.311 35 F C -0.435 175.429 175.800 0.106 0.000 1.094 35 F CA -0.756 57.300 58.000 0.093 0.000 0.923 35 F CB 1.015 40.074 39.000 0.098 0.000 1.230 35 F HN 0.561 nan 8.300 nan 0.000 0.450 36 S N 1.548 117.353 115.700 0.175 0.000 2.704 36 S HA 0.809 5.263 4.470 -0.027 0.000 0.305 36 S C -1.236 173.484 174.600 0.201 0.000 1.107 36 S CA -0.499 57.737 58.200 0.060 0.000 0.993 36 S CB 1.744 64.964 63.200 0.033 0.000 1.110 36 S HN 1.215 nan 8.310 nan 0.000 0.534 37 H N -1.724 117.376 119.070 0.050 0.000 3.012 37 H HA 0.481 5.021 4.556 -0.027 0.000 0.367 37 H C -3.194 172.151 175.328 0.029 0.000 1.211 37 H CA -1.849 54.252 56.048 0.087 0.000 1.139 37 H CB 0.767 30.618 29.762 0.148 0.000 1.838 37 H HN 0.319 nan 8.280 nan 0.000 0.550 38 P HA 0.007 nan 4.420 nan 0.000 0.216 38 P C 0.109 177.347 177.300 -0.103 0.000 1.153 38 P CA 1.204 64.282 63.100 -0.035 0.000 0.844 38 P CB 0.420 32.138 31.700 0.029 0.000 0.787 39 R N -1.089 119.392 120.500 -0.032 0.000 2.594 39 R HA 0.277 4.601 4.340 -0.027 0.000 0.265 39 R C -1.433 174.732 176.300 -0.224 0.000 1.070 39 R CA -0.559 55.480 56.100 -0.101 0.000 0.909 39 R CB 0.556 30.815 30.300 -0.068 0.000 1.243 39 R HN -0.260 nan 8.270 nan 0.000 0.455 40 D N 2.789 122.933 120.400 -0.428 0.000 2.362 40 D HA 0.122 4.746 4.640 -0.027 0.000 0.238 40 D C 0.110 175.826 176.300 -0.973 0.000 1.212 40 D CA 0.674 53.922 54.000 -1.253 0.000 0.902 40 D CB 0.089 40.365 40.800 -0.872 0.000 1.180 40 D HN 0.521 nan 8.370 nan 0.000 0.445 41 F N -1.845 117.225 119.950 -1.466 0.000 3.067 41 F HA -0.236 4.274 4.527 -0.029 0.000 0.279 41 F C 0.660 176.329 175.800 -0.219 0.000 0.945 41 F CA 0.729 58.432 58.000 -0.495 0.000 0.948 41 F CB -2.494 36.384 39.000 -0.203 0.000 0.898 41 F HN 0.221 nan 8.300 nan 0.000 0.746 42 T N -2.928 111.564 114.554 -0.103 0.000 2.893 42 T HA 0.619 4.953 4.350 -0.027 0.000 0.291 42 T C -1.394 173.389 174.700 0.139 0.000 1.028 42 T CA -1.743 60.378 62.100 0.036 0.000 0.995 42 T CB 3.290 72.161 68.868 0.004 0.000 1.051 42 T HN -0.188 nan 8.240 nan 0.000 0.470 43 P HA -0.058 nan 4.420 nan 0.000 0.214 43 P C 1.733 179.129 177.300 0.159 0.000 1.162 43 P CA 0.640 63.832 63.100 0.153 0.000 0.879 43 P CB -0.150 31.617 31.700 0.112 0.000 0.786 44 V N 0.759 120.757 119.914 0.140 0.000 2.343 44 V HA -0.215 3.889 4.120 -0.027 0.000 0.247 44 V C 2.733 178.938 176.094 0.186 0.000 1.051 44 V CA 2.436 64.824 62.300 0.147 0.000 1.036 44 V CB -1.601 30.301 31.823 0.133 0.000 0.654 44 V HN 0.153 nan 8.190 nan 0.000 0.451 45 S N -0.065 115.760 115.700 0.207 0.000 2.374 45 S HA -0.241 4.213 4.470 -0.027 0.000 0.227 45 S C 2.045 176.846 174.600 0.334 0.000 1.037 45 S CA 2.088 60.440 58.200 0.254 0.000 1.024 45 S CB -0.529 62.789 63.200 0.196 0.000 0.861 45 S HN 0.725 nan 8.310 nan 0.000 0.456 46 T N 1.985 116.782 114.554 0.405 0.000 2.777 46 T HA -0.120 4.213 4.350 -0.027 0.000 0.266 46 T C 2.419 177.180 174.700 0.102 0.000 1.040 46 T CA 1.747 64.013 62.100 0.277 0.000 1.141 46 T CB -0.899 68.166 68.868 0.328 0.000 0.868 46 T HN 0.783 nan 8.240 nan 0.000 0.444 47 T N 1.089 115.719 114.554 0.127 0.000 2.788 47 T HA -0.121 4.212 4.350 -0.027 0.000 0.268 47 T C 1.754 176.508 174.700 0.090 0.000 1.044 47 T CA 1.328 63.484 62.100 0.093 0.000 1.139 47 T CB -0.363 68.566 68.868 0.103 0.000 0.867 47 T HN 0.481 nan 8.240 nan 0.000 0.454 48 E N 0.692 120.974 120.200 0.136 0.000 2.028 48 E HA 0.025 4.358 4.350 -0.027 0.000 0.190 48 E C 2.188 178.772 176.600 -0.025 0.000 0.984 48 E CA 0.971 57.462 56.400 0.152 0.000 0.800 48 E CB -0.232 29.653 29.700 0.308 0.000 0.758 48 E HN 0.323 nan 8.360 nan 0.000 0.448 49 L N 0.531 121.770 121.223 0.027 0.000 2.141 49 L HA -0.073 4.251 4.340 -0.027 0.000 0.209 49 L C 2.343 179.197 176.870 -0.027 0.000 1.094 49 L CA 1.628 56.481 54.840 0.020 0.000 0.763 49 L CB -0.796 41.244 42.059 -0.031 0.000 0.908 49 L HN 0.173 nan 8.230 nan 0.000 0.437 50 G N -1.028 107.730 108.800 -0.070 0.000 2.418 50 G HA2 -0.318 3.625 3.960 -0.027 0.000 0.217 50 G HA3 -0.318 3.625 3.960 -0.027 0.000 0.217 50 G C 1.797 176.669 174.900 -0.047 0.000 1.158 50 G CA 0.747 45.808 45.100 -0.065 0.000 0.771 50 G HN 0.217 nan 8.290 nan 0.000 0.545 51 R N 0.467 120.935 120.500 -0.053 0.000 2.081 51 R HA -0.033 4.290 4.340 -0.027 0.000 0.235 51 R C 2.617 178.837 176.300 -0.133 0.000 1.131 51 R CA 1.579 57.645 56.100 -0.057 0.000 0.960 51 R CB -1.026 29.271 30.300 -0.004 0.000 0.856 51 R HN 0.222 nan 8.270 nan 0.000 0.436 52 V N 0.905 120.627 119.914 -0.320 0.000 2.392 52 V HA -0.261 3.843 4.120 -0.027 0.000 0.249 52 V C 2.327 178.406 176.094 -0.026 0.000 1.059 52 V CA 2.062 64.138 62.300 -0.373 0.000 1.051 52 V CB -0.496 30.852 31.823 -0.792 0.000 0.658 52 V HN 0.310 nan 8.190 nan 0.000 0.455 53 I N -0.246 120.366 120.570 0.069 0.000 2.208 53 I HA -0.330 3.824 4.170 -0.027 0.000 0.245 53 I C 2.709 178.851 176.117 0.041 0.000 1.097 53 I CA 1.703 63.049 61.300 0.076 0.000 1.363 53 I CB -0.496 37.503 38.000 -0.001 0.000 1.051 53 I HN 0.375 nan 8.210 nan 0.000 0.413 54 Q N 0.416 120.225 119.800 0.016 0.000 2.181 54 Q HA -0.151 4.173 4.340 -0.027 0.000 0.205 54 Q C 1.960 177.984 176.000 0.040 0.000 0.980 54 Q CA 1.256 57.070 55.803 0.018 0.000 0.862 54 Q CB -0.061 28.682 28.738 0.008 0.000 0.905 54 Q HN 0.554 nan 8.270 nan 0.000 0.429 55 L N 0.596 121.861 121.223 0.070 0.000 2.628 55 L HA 0.004 4.328 4.340 -0.027 0.000 0.229 55 L C 1.825 178.831 176.870 0.227 0.000 1.137 55 L CA -0.090 54.820 54.840 0.116 0.000 0.909 55 L CB 0.002 42.162 42.059 0.169 0.000 1.137 55 L HN 0.211 nan 8.230 nan 0.000 0.470 56 E N 0.530 120.843 120.200 0.188 0.000 2.153 56 E HA -0.153 4.181 4.350 -0.027 0.000 0.194 56 E C 2.087 178.804 176.600 0.194 0.000 0.988 56 E CA 1.458 57.996 56.400 0.230 0.000 0.811 56 E CB -0.586 29.213 29.700 0.165 0.000 0.746 56 E HN 0.234 nan 8.360 nan 0.000 0.466 57 G N 0.747 109.613 108.800 0.111 0.000 2.432 57 G HA2 -0.262 3.681 3.960 -0.027 0.000 0.219 57 G HA3 -0.262 3.681 3.960 -0.027 0.000 0.219 57 G C 1.249 176.174 174.900 0.042 0.000 1.135 57 G CA 0.991 46.131 45.100 0.067 0.000 0.767 57 G HN 0.298 nan 8.290 nan 0.000 0.550 58 D N 0.373 120.779 120.400 0.009 0.000 2.117 58 D HA -0.080 4.544 4.640 -0.027 0.000 0.198 58 D C 2.157 178.361 176.300 -0.159 0.000 0.982 58 D CA 0.718 54.649 54.000 -0.115 0.000 0.828 58 D CB -0.190 40.482 40.800 -0.213 0.000 0.967 58 D HN 0.368 nan 8.370 nan 0.000 0.464 59 F N 1.657 121.601 119.950 -0.009 0.000 2.146 59 F HA -0.090 4.422 4.527 -0.026 0.000 0.298 59 F C 2.556 178.363 175.800 0.012 0.000 1.096 59 F CA 0.881 58.882 58.000 0.001 0.000 1.275 59 F CB -0.277 38.731 39.000 0.013 0.000 1.008 59 F HN -0.200 nan 8.300 nan 0.000 0.480 60 K N 1.386 121.904 120.400 0.197 0.000 2.032 60 K HA -0.240 4.064 4.320 -0.027 0.000 0.209 60 K C 2.120 178.758 176.600 0.063 0.000 1.048 60 K CA 1.895 58.251 56.287 0.116 0.000 0.927 60 K CB -0.199 32.356 32.500 0.093 0.000 0.712 60 K HN 0.301 nan 8.250 nan 0.000 0.441 61 K N 0.093 120.512 120.400 0.032 0.000 2.280 61 K HA -0.158 4.146 4.320 -0.027 0.000 0.202 61 K C 1.534 178.127 176.600 -0.012 0.000 1.047 61 K CA 1.284 57.572 56.287 0.002 0.000 0.942 61 K CB -0.099 32.390 32.500 -0.019 0.000 0.739 61 K HN 0.093 nan 8.250 nan 0.000 0.457 62 R N 0.317 120.805 120.500 -0.019 0.000 2.310 62 R HA 0.076 4.400 4.340 -0.027 0.000 0.202 62 R C 0.589 176.887 176.300 -0.003 0.000 0.933 62 R CA 0.431 56.502 56.100 -0.048 0.000 1.054 62 R CB 0.236 30.474 30.300 -0.104 0.000 0.985 62 R HN 0.531 nan 8.270 nan 0.000 0.489 63 G N 0.966 109.797 108.800 0.051 0.000 2.221 63 G HA2 -0.247 3.697 3.960 -0.027 0.000 0.265 63 G HA3 -0.247 3.697 3.960 -0.027 0.000 0.265 63 G C -0.103 174.889 174.900 0.153 0.000 1.041 63 G CA 0.128 45.282 45.100 0.092 0.000 0.807 63 G HN 0.163 nan 8.290 nan 0.000 0.502 64 V N 0.632 120.653 119.914 0.179 0.000 2.347 64 V HA 0.362 4.465 4.120 -0.027 0.000 0.280 64 V C 0.657 176.875 176.094 0.206 0.000 1.021 64 V CA -0.801 61.650 62.300 0.253 0.000 0.847 64 V CB 1.507 33.542 31.823 0.355 0.000 0.990 64 V HN 0.345 nan 8.190 nan 0.000 0.444 65 K N 5.173 125.664 120.400 0.153 0.000 2.298 65 K HA 0.574 4.878 4.320 -0.027 0.000 0.280 65 K C -0.838 175.929 176.600 0.279 0.000 1.032 65 K CA -0.266 56.104 56.287 0.137 0.000 0.958 65 K CB 1.092 33.524 32.500 -0.112 0.000 0.978 65 K HN 0.485 nan 8.250 nan 0.000 0.472 66 L N 4.030 125.432 121.223 0.299 0.000 2.325 66 L HA 0.617 4.940 4.340 -0.027 0.000 0.278 66 L C -0.427 176.666 176.870 0.372 0.000 1.023 66 L CA -0.847 54.121 54.840 0.213 0.000 0.811 66 L CB 1.310 43.331 42.059 -0.063 0.000 1.249 66 L HN 0.607 nan 8.230 nan 0.000 0.431 67 I N 1.839 122.545 120.570 0.226 0.000 2.680 67 I HA 0.636 4.790 4.170 -0.027 0.000 0.291 67 I C -0.888 175.032 176.117 -0.328 0.000 1.244 67 I CA -0.215 61.078 61.300 -0.011 0.000 1.042 67 I CB 1.790 39.635 38.000 -0.260 0.000 1.277 67 I HN 0.711 nan 8.210 nan 0.000 0.423 68 A N 6.977 129.483 122.820 -0.524 0.000 2.269 68 A HA 0.955 5.258 4.320 -0.027 0.000 0.327 68 A C -1.470 175.856 177.584 -0.430 0.000 1.112 68 A CA -0.646 50.828 52.037 -0.938 0.000 0.865 68 A CB 1.607 20.088 19.000 -0.865 0.000 1.227 68 A HN 0.799 nan 8.150 nan 0.000 0.498 69 L N 0.365 121.383 121.223 -0.342 0.000 2.611 69 L HA 0.604 4.927 4.340 -0.027 0.000 0.260 69 L C -0.437 176.249 176.870 -0.306 0.000 0.924 69 L CA 0.111 54.806 54.840 -0.242 0.000 0.901 69 L CB 1.908 43.843 42.059 -0.206 0.000 1.369 69 L HN 1.189 nan 8.230 nan 0.000 0.415 70 S N 1.694 117.240 115.700 -0.256 0.000 2.705 70 S HA 0.419 4.873 4.470 -0.027 0.000 0.280 70 S C 0.196 174.734 174.600 -0.104 0.000 1.174 70 S CA -0.494 57.513 58.200 -0.322 0.000 0.823 70 S CB 1.476 64.291 63.200 -0.642 0.000 1.162 70 S HN 0.711 nan 8.310 nan 0.000 0.487 71 C N 1.559 120.786 119.300 -0.121 0.000 2.576 71 C HA 0.279 4.722 4.460 -0.027 0.000 0.267 71 C C 0.643 175.585 174.990 -0.081 0.000 1.364 71 C CA -0.422 58.544 59.018 -0.086 0.000 1.723 71 C CB -2.005 25.684 27.740 -0.085 0.000 1.778 71 C HN 0.651 nan 8.230 nan 0.000 0.572 72 D N 2.298 122.652 120.400 -0.078 0.000 2.377 72 D HA 0.113 4.737 4.640 -0.027 0.000 0.245 72 D C 0.073 176.166 176.300 -0.345 0.000 1.196 72 D CA 0.282 54.186 54.000 -0.161 0.000 0.962 72 D CB 0.585 41.306 40.800 -0.132 0.000 1.127 72 D HN 0.447 nan 8.370 nan 0.000 0.471 73 N N -1.554 116.955 118.700 -0.318 0.000 2.434 73 N HA 0.016 4.740 4.740 -0.027 0.000 0.266 73 N C 0.760 175.995 175.510 -0.458 0.000 1.223 73 N CA -0.607 52.264 53.050 -0.298 0.000 0.972 73 N CB 0.435 38.843 38.487 -0.132 0.000 1.207 73 N HN 0.073 nan 8.380 nan 0.000 0.525 74 V N -0.176 119.606 119.914 -0.220 0.000 2.407 74 V HA -0.191 3.913 4.120 -0.027 0.000 0.248 74 V C 2.398 178.486 176.094 -0.009 0.000 1.055 74 V CA 2.260 64.512 62.300 -0.080 0.000 1.049 74 V CB -1.522 30.313 31.823 0.020 0.000 0.662 74 V HN 0.861 nan 8.190 nan 0.000 0.455 75 A N 0.122 122.936 122.820 -0.010 0.000 1.883 75 A HA -0.283 4.021 4.320 -0.027 0.000 0.217 75 A C 2.008 179.653 177.584 0.102 0.000 1.186 75 A CA 2.239 54.304 52.037 0.047 0.000 0.624 75 A CB -0.677 18.346 19.000 0.038 0.000 0.822 75 A HN 0.525 nan 8.150 nan 0.000 0.444 76 D N -1.062 119.384 120.400 0.076 0.000 2.144 76 D HA -0.106 4.518 4.640 -0.027 0.000 0.199 76 D C 1.695 178.116 176.300 0.201 0.000 0.984 76 D CA 1.395 55.516 54.000 0.200 0.000 0.834 76 D CB -0.594 40.310 40.800 0.173 0.000 0.955 76 D HN 0.759 nan 8.370 nan 0.000 0.465 77 H N 0.444 119.587 119.070 0.121 0.000 2.352 77 H HA -0.045 4.492 4.556 -0.031 0.000 0.299 77 H C 2.071 177.459 175.328 0.101 0.000 1.097 77 H CA 0.989 57.127 56.048 0.150 0.000 1.311 77 H CB 0.303 30.134 29.762 0.114 0.000 1.377 77 H HN 0.057 nan 8.280 nan 0.000 0.504 78 K N 0.484 121.012 120.400 0.213 0.000 2.026 78 K HA -0.174 4.129 4.320 -0.027 0.000 0.208 78 K C 2.230 178.899 176.600 0.115 0.000 1.048 78 K CA 1.331 57.689 56.287 0.119 0.000 0.929 78 K CB 0.010 32.567 32.500 0.095 0.000 0.713 78 K HN 0.368 nan 8.250 nan 0.000 0.439 79 E N 0.042 120.356 120.200 0.190 0.000 2.047 79 E HA -0.220 4.114 4.350 -0.027 0.000 0.191 79 E C 1.843 178.603 176.600 0.267 0.000 0.987 79 E CA 1.043 57.596 56.400 0.256 0.000 0.799 79 E CB -0.146 29.793 29.700 0.398 0.000 0.752 79 E HN 0.376 nan 8.360 nan 0.000 0.449 80 W N 1.556 122.791 121.300 -0.110 0.000 2.374 80 W HA -0.102 4.553 4.660 -0.009 0.000 0.288 80 W C 2.203 178.619 176.519 -0.171 0.000 1.218 80 W CA 1.593 58.688 57.345 -0.417 0.000 1.245 80 W CB -0.427 28.405 29.460 -1.047 0.000 1.126 80 W HN -0.006 nan 8.180 nan 0.000 0.545 81 S N 0.542 116.103 115.700 -0.233 0.000 2.419 81 S HA -0.205 4.249 4.470 -0.027 0.000 0.235 81 S C 1.562 175.991 174.600 -0.285 0.000 1.019 81 S CA 1.594 59.577 58.200 -0.363 0.000 0.982 81 S CB -0.315 62.759 63.200 -0.211 0.000 0.789 81 S HN 0.297 nan 8.310 nan 0.000 0.490 82 E N 1.420 121.536 120.200 -0.140 0.000 2.150 82 E HA -0.105 4.229 4.350 -0.027 0.000 0.193 82 E C 1.484 178.026 176.600 -0.098 0.000 0.985 82 E CA 0.888 57.238 56.400 -0.083 0.000 0.814 82 E CB -0.431 29.270 29.700 0.001 0.000 0.752 82 E HN 0.474 nan 8.360 nan 0.000 0.466 83 D N 0.299 120.632 120.400 -0.112 0.000 2.117 83 D HA -0.089 4.534 4.640 -0.027 0.000 0.198 83 D C 2.149 178.322 176.300 -0.210 0.000 0.982 83 D CA 0.566 54.517 54.000 -0.082 0.000 0.828 83 D CB -0.246 40.595 40.800 0.068 0.000 0.967 83 D HN -0.014 nan 8.370 nan 0.000 0.464 84 V N 1.075 120.709 119.914 -0.466 0.000 2.287 84 V HA -0.273 3.831 4.120 -0.027 0.000 0.248 84 V C 2.286 178.226 176.094 -0.256 0.000 1.053 84 V CA 1.709 63.735 62.300 -0.456 0.000 1.027 84 V CB -0.380 31.020 31.823 -0.706 0.000 0.646 84 V HN 0.170 nan 8.190 nan 0.000 0.447 85 K N -0.726 119.533 120.400 -0.235 0.000 2.032 85 K HA -0.231 4.072 4.320 -0.027 0.000 0.209 85 K C 2.332 178.873 176.600 -0.100 0.000 1.048 85 K CA 1.765 57.960 56.287 -0.154 0.000 0.927 85 K CB -0.736 31.682 32.500 -0.138 0.000 0.712 85 K HN 0.573 nan 8.250 nan 0.000 0.441 86 C N 1.362 120.611 119.300 -0.084 0.000 2.393 86 C HA -0.146 4.297 4.460 -0.027 0.000 0.276 86 C C 2.395 177.363 174.990 -0.037 0.000 1.215 86 C CA 0.791 59.782 59.018 -0.045 0.000 1.743 86 C CB -0.956 26.769 27.740 -0.025 0.000 2.044 86 C HN 0.489 nan 8.230 nan 0.000 0.464 87 L N 1.269 122.466 121.223 -0.044 0.000 2.141 87 L HA -0.083 4.241 4.340 -0.027 0.000 0.209 87 L C 2.857 179.710 176.870 -0.028 0.000 1.094 87 L CA 2.062 56.888 54.840 -0.024 0.000 0.763 87 L CB -0.521 41.528 42.059 -0.017 0.000 0.908 87 L HN 0.718 nan 8.230 nan 0.000 0.437 88 S N -0.541 115.130 115.700 -0.050 0.000 2.382 88 S HA -0.133 4.320 4.470 -0.027 0.000 0.228 88 S C 1.656 176.241 174.600 -0.025 0.000 1.027 88 S CA 1.047 59.222 58.200 -0.040 0.000 0.991 88 S CB -0.512 62.654 63.200 -0.057 0.000 0.823 88 S HN 0.617 nan 8.310 nan 0.000 0.469 89 G N -0.032 108.752 108.800 -0.026 0.000 2.148 89 G HA2 -0.222 3.722 3.960 -0.027 0.000 0.254 89 G HA3 -0.222 3.722 3.960 -0.027 0.000 0.254 89 G C 0.032 174.921 174.900 -0.019 0.000 0.981 89 G CA 0.236 45.325 45.100 -0.018 0.000 0.670 89 G HN 0.880 nan 8.290 nan 0.000 0.528 90 V N 0.661 120.559 119.914 -0.026 0.000 2.435 90 V HA 0.444 4.548 4.120 -0.027 0.000 0.290 90 V C 0.595 176.670 176.094 -0.031 0.000 1.030 90 V CA -0.888 61.398 62.300 -0.024 0.000 0.881 90 V CB 1.784 33.593 31.823 -0.023 0.000 0.983 90 V HN 0.275 nan 8.190 nan 0.000 0.445 91 K N 3.120 123.506 120.400 -0.024 0.000 2.276 91 K HA 0.661 4.965 4.320 -0.027 0.000 0.283 91 K C 0.360 176.943 176.600 -0.028 0.000 1.044 91 K CA 0.279 56.551 56.287 -0.025 0.000 0.944 91 K CB 1.272 33.762 32.500 -0.017 0.000 1.012 91 K HN 1.061 nan 8.250 nan 0.000 0.472 92 G N 2.345 111.123 108.800 -0.036 0.000 2.347 92 G HA2 -0.069 3.875 3.960 -0.027 0.000 0.321 92 G HA3 -0.069 3.875 3.960 -0.027 0.000 0.321 92 G C -1.595 173.271 174.900 -0.057 0.000 1.412 92 G CA -1.046 44.032 45.100 -0.038 0.000 0.990 92 G HN 0.487 nan 8.290 nan 0.000 0.637 93 D N 0.641 121.008 120.400 -0.055 0.000 2.360 93 D HA 0.335 4.959 4.640 -0.027 0.000 0.242 93 D C 1.260 177.487 176.300 -0.121 0.000 1.184 93 D CA -0.100 53.855 54.000 -0.075 0.000 0.930 93 D CB 0.364 41.133 40.800 -0.053 0.000 1.161 93 D HN 0.262 nan 8.370 nan 0.000 0.447 94 M N 2.333 121.829 119.600 -0.174 0.000 2.336 94 M HA -0.024 4.440 4.480 -0.027 0.000 0.371 94 M C -1.377 174.755 176.300 -0.281 0.000 1.542 94 M CA -0.631 54.484 55.300 -0.308 0.000 0.959 94 M CB -0.216 32.171 32.600 -0.356 0.000 2.033 94 M HN 0.165 nan 8.290 nan 0.000 0.472 95 P HA 0.038 nan 4.420 nan 0.000 0.249 95 P C -1.110 176.196 177.300 0.010 0.000 1.229 95 P CA 0.697 63.735 63.100 -0.104 0.000 0.788 95 P CB -0.087 31.616 31.700 0.005 0.000 1.072 96 Y N -2.641 117.683 120.300 0.040 0.000 2.571 96 Y HA 0.772 5.322 4.550 0.000 0.000 0.341 96 Y C -3.116 172.800 175.900 0.027 0.000 1.076 96 Y CA -3.849 54.300 58.100 0.081 0.000 1.029 96 Y CB -0.260 38.257 38.460 0.095 0.000 1.308 96 Y HN -0.340 nan 8.280 nan 0.000 0.461 97 P HA 0.422 nan 4.420 nan 0.000 0.274 97 P C -0.803 176.519 177.300 0.037 0.000 1.237 97 P CA -0.189 62.944 63.100 0.054 0.000 0.793 97 P CB 1.311 32.989 31.700 -0.036 0.000 0.977 98 I N 1.790 122.331 120.570 -0.049 0.000 2.389 98 I HA 0.368 4.522 4.170 -0.027 0.000 0.288 98 I C 0.386 176.434 176.117 -0.114 0.000 0.999 98 I CA -0.925 60.271 61.300 -0.173 0.000 1.129 98 I CB 1.240 39.002 38.000 -0.397 0.000 1.288 98 I HN 0.140 nan 8.210 nan 0.000 0.444 99 I N 4.904 125.405 120.570 -0.115 0.000 2.575 99 I HA 0.279 4.433 4.170 -0.027 0.000 0.285 99 I C 0.702 176.904 176.117 0.142 0.000 1.085 99 I CA -0.007 61.285 61.300 -0.015 0.000 1.403 99 I CB 1.207 39.156 38.000 -0.085 0.000 1.409 99 I HN 0.666 nan 8.210 nan 0.000 0.557 100 A N 4.364 127.284 122.820 0.167 0.000 2.444 100 A HA 0.259 4.562 4.320 -0.027 0.000 0.332 100 A C -0.230 177.352 177.584 -0.003 0.000 1.430 100 A CA -0.397 51.721 52.037 0.135 0.000 0.975 100 A CB -0.040 18.962 19.000 0.003 0.000 1.147 100 A HN 0.715 nan 8.150 nan 0.000 0.524 101 D N 2.499 122.874 120.400 -0.043 0.000 2.896 101 D HA 0.178 4.802 4.640 -0.027 0.000 0.240 101 D C 0.962 177.212 176.300 -0.083 0.000 1.193 101 D CA 0.071 54.013 54.000 -0.097 0.000 0.983 101 D CB 0.128 40.838 40.800 -0.150 0.000 1.074 101 D HN 0.647 nan 8.370 nan 0.000 0.496 102 E N -0.679 119.479 120.200 -0.069 0.000 2.204 102 E HA -0.126 4.208 4.350 -0.027 0.000 0.194 102 E C 1.698 178.264 176.600 -0.058 0.000 0.989 102 E CA 1.221 57.583 56.400 -0.064 0.000 0.824 102 E CB 0.129 29.794 29.700 -0.059 0.000 0.756 102 E HN 0.469 nan 8.360 nan 0.000 0.477 103 T N -1.952 112.567 114.554 -0.059 0.000 3.100 103 T HA 0.095 4.429 4.350 -0.027 0.000 0.253 103 T C 0.785 175.448 174.700 -0.061 0.000 1.118 103 T CA -0.020 62.048 62.100 -0.053 0.000 1.058 103 T CB 0.157 68.996 68.868 -0.048 0.000 0.953 103 T HN -0.034 nan 8.240 nan 0.000 0.515 104 R N 0.384 120.839 120.500 -0.075 0.000 3.989 104 R HA -0.193 4.130 4.340 -0.027 0.000 0.377 104 R C 1.138 177.382 176.300 -0.093 0.000 1.158 104 R CA 1.157 57.208 56.100 -0.081 0.000 1.035 104 R CB -2.414 27.849 30.300 -0.062 0.000 1.557 104 R HN 0.791 nan 8.270 nan 0.000 0.551 105 E N 0.899 121.039 120.200 -0.100 0.000 2.070 105 E HA -0.223 4.111 4.350 -0.027 0.000 0.197 105 E C 1.378 177.888 176.600 -0.151 0.000 1.004 105 E CA 1.852 58.187 56.400 -0.108 0.000 0.805 105 E CB -0.159 29.483 29.700 -0.096 0.000 0.744 105 E HN 0.585 nan 8.360 nan 0.000 0.451 106 L N 0.330 121.425 121.223 -0.214 0.000 2.109 106 L HA -0.042 4.282 4.340 -0.027 0.000 0.207 106 L C 2.783 179.527 176.870 -0.211 0.000 1.086 106 L CA 0.720 55.379 54.840 -0.300 0.000 0.760 106 L CB -0.464 41.304 42.059 -0.486 0.000 0.910 106 L HN 0.233 nan 8.230 nan 0.000 0.437 107 A N -0.042 122.688 122.820 -0.150 0.000 1.883 107 A HA -0.167 4.137 4.320 -0.027 0.000 0.217 107 A C 2.348 179.893 177.584 -0.066 0.000 1.186 107 A CA 2.008 53.993 52.037 -0.088 0.000 0.624 107 A CB -0.807 18.149 19.000 -0.073 0.000 0.822 107 A HN 0.183 nan 8.150 nan 0.000 0.444 108 V N -0.139 119.729 119.914 -0.077 0.000 2.323 108 V HA -0.216 3.887 4.120 -0.027 0.000 0.244 108 V C 2.531 178.579 176.094 -0.077 0.000 1.041 108 V CA 2.344 64.607 62.300 -0.061 0.000 1.025 108 V CB -0.614 31.174 31.823 -0.058 0.000 0.656 108 V HN 0.693 nan 8.190 nan 0.000 0.451 109 K N 0.105 120.435 120.400 -0.116 0.000 2.063 109 K HA -0.123 4.181 4.320 -0.027 0.000 0.208 109 K C 1.738 178.235 176.600 -0.171 0.000 1.048 109 K CA 1.653 57.852 56.287 -0.145 0.000 0.928 109 K CB -0.193 32.197 32.500 -0.184 0.000 0.713 109 K HN 0.410 nan 8.250 nan 0.000 0.442 110 L N -0.176 120.934 121.223 -0.187 0.000 2.592 110 L HA 0.206 4.530 4.340 -0.027 0.000 0.227 110 L C 0.812 177.705 176.870 0.039 0.000 1.127 110 L CA 0.242 54.967 54.840 -0.191 0.000 0.884 110 L CB -0.052 41.819 42.059 -0.314 0.000 1.065 110 L HN 0.532 nan 8.230 nan 0.000 0.457 111 G N 2.157 110.969 108.800 0.020 0.000 2.273 111 G HA2 -0.320 3.624 3.960 -0.027 0.000 0.280 111 G HA3 -0.320 3.624 3.960 -0.027 0.000 0.280 111 G C 0.536 175.496 174.900 0.101 0.000 1.047 111 G CA 0.763 45.897 45.100 0.057 0.000 0.869 111 G HN 0.612 nan 8.290 nan 0.000 0.502 112 M N -1.941 117.719 119.600 0.099 0.000 2.778 112 M HA 0.596 5.059 4.480 -0.027 0.000 0.359 112 M C 0.052 176.384 176.300 0.053 0.000 1.216 112 M CA -0.591 54.777 55.300 0.114 0.000 0.935 112 M CB 0.844 33.562 32.600 0.197 0.000 1.330 112 M HN -0.108 nan 8.290 nan 0.000 0.516 113 V N 1.791 121.723 119.914 0.030 0.000 2.572 113 V HA 0.071 4.175 4.120 -0.027 0.000 0.291 113 V C 0.005 176.110 176.094 0.019 0.000 1.039 113 V CA 0.037 62.344 62.300 0.011 0.000 1.055 113 V CB 0.832 32.654 31.823 -0.000 0.000 0.969 113 V HN 0.465 nan 8.190 nan 0.000 0.482 114 D N 6.241 126.649 120.400 0.014 0.000 2.382 114 D HA 0.193 4.817 4.640 -0.027 0.000 0.245 114 D C -1.039 175.269 176.300 0.013 0.000 1.120 114 D CA -1.107 52.905 54.000 0.020 0.000 0.890 114 D CB 1.346 42.158 40.800 0.020 0.000 1.201 114 D HN 0.332 nan 8.370 nan 0.000 0.433 115 P HA -0.059 nan 4.420 nan 0.000 0.221 115 P C -0.099 177.205 177.300 0.007 0.000 1.150 115 P CA 1.082 64.188 63.100 0.010 0.000 0.800 115 P CB 0.497 32.203 31.700 0.010 0.000 0.787 116 D N -1.334 119.071 120.400 0.008 0.000 2.482 116 D HA 0.045 4.669 4.640 -0.027 0.000 0.251 116 D C 0.326 176.629 176.300 0.005 0.000 1.073 116 D CA 0.351 54.355 54.000 0.007 0.000 0.892 116 D CB 0.378 41.184 40.800 0.009 0.000 1.202 116 D HN 0.105 nan 8.370 nan 0.000 0.496 117 E N 1.985 122.189 120.200 0.007 0.000 2.130 117 E HA 0.406 4.740 4.350 -0.027 0.000 0.284 117 E C -0.023 176.575 176.600 -0.003 0.000 1.018 117 E CA 0.019 56.422 56.400 0.004 0.000 0.817 117 E CB 1.777 31.483 29.700 0.010 0.000 1.078 117 E HN 0.104 nan 8.360 nan 0.000 0.396 118 R N 0.217 120.713 120.500 -0.006 0.000 2.854 118 R HA 0.399 4.722 4.340 -0.027 0.000 0.271 118 R C 0.217 176.509 176.300 -0.013 0.000 0.994 118 R CA -0.743 55.350 56.100 -0.011 0.000 0.945 118 R CB 1.390 31.683 30.300 -0.010 0.000 1.194 118 R HN 0.509 nan 8.270 nan 0.000 0.476 119 T N -1.662 112.881 114.554 -0.017 0.000 2.748 119 T HA -0.026 4.307 4.350 -0.027 0.000 0.304 119 T C 1.432 176.124 174.700 -0.014 0.000 1.041 119 T CA -0.030 62.059 62.100 -0.017 0.000 1.033 119 T CB 1.035 69.890 68.868 -0.022 0.000 0.995 119 T HN 0.676 nan 8.240 nan 0.000 0.536 120 S N -0.157 115.535 115.700 -0.014 0.000 2.419 120 S HA -0.131 4.322 4.470 -0.027 0.000 0.233 120 S C 1.892 176.485 174.600 -0.013 0.000 1.016 120 S CA 1.153 59.346 58.200 -0.012 0.000 0.974 120 S CB -1.490 61.702 63.200 -0.013 0.000 0.786 120 S HN 1.044 nan 8.310 nan 0.000 0.492 121 T N -2.583 111.962 114.554 -0.015 0.000 3.148 121 T HA 0.466 4.799 4.350 -0.027 0.000 0.253 121 T C 1.531 176.222 174.700 -0.015 0.000 1.134 121 T CA 0.558 62.649 62.100 -0.015 0.000 1.051 121 T CB -0.431 68.426 68.868 -0.017 0.000 0.959 121 T HN 1.221 nan 8.240 nan 0.000 0.525 122 G N 1.420 110.211 108.800 -0.014 0.000 2.157 122 G HA2 -0.213 3.730 3.960 -0.027 0.000 0.248 122 G HA3 -0.213 3.730 3.960 -0.027 0.000 0.248 122 G C 0.078 174.968 174.900 -0.017 0.000 0.979 122 G CA 0.057 45.149 45.100 -0.014 0.000 0.650 122 G HN 0.499 nan 8.290 nan 0.000 0.529 123 M N 0.825 120.413 119.600 -0.020 0.000 2.235 123 M HA 0.301 4.764 4.480 -0.027 0.000 0.351 123 M C -1.983 174.302 176.300 -0.025 0.000 1.178 123 M CA -1.894 53.391 55.300 -0.024 0.000 1.143 123 M CB 0.224 32.807 32.600 -0.028 0.000 1.530 123 M HN -0.095 nan 8.290 nan 0.000 0.461 124 P HA 0.298 nan 4.420 nan 0.000 0.269 124 P C -0.864 176.416 177.300 -0.034 0.000 1.217 124 P CA -0.036 63.048 63.100 -0.026 0.000 0.783 124 P CB 0.535 32.219 31.700 -0.027 0.000 0.898 125 L N -0.276 120.928 121.223 -0.031 0.000 2.376 125 L HA 0.488 4.812 4.340 -0.027 0.000 0.258 125 L C 0.631 177.480 176.870 -0.035 0.000 1.013 125 L CA -0.931 53.883 54.840 -0.042 0.000 0.822 125 L CB 2.188 44.224 42.059 -0.038 0.000 1.388 125 L HN 0.333 nan 8.230 nan 0.000 0.413 126 T N -2.250 112.273 114.554 -0.052 0.000 2.868 126 T HA 0.290 4.624 4.350 -0.027 0.000 0.292 126 T C 0.606 175.307 174.700 0.002 0.000 1.028 126 T CA -0.799 61.285 62.100 -0.027 0.000 1.059 126 T CB 1.142 69.982 68.868 -0.046 0.000 0.991 126 T HN 0.783 nan 8.240 nan 0.000 0.531 127 C N 1.621 120.941 119.300 0.034 0.000 2.511 127 C HA 0.553 4.996 4.460 -0.027 0.000 0.308 127 C C 0.806 175.848 174.990 0.087 0.000 2.522 127 C CA -1.209 57.845 59.018 0.061 0.000 1.834 127 C CB -0.626 27.154 27.740 0.068 0.000 1.945 127 C HN 0.936 nan 8.230 nan 0.000 0.472 128 R N 1.160 121.729 120.500 0.116 0.000 2.937 128 R HA 0.562 4.886 4.340 -0.027 0.000 0.264 128 R C -0.153 176.175 176.300 0.047 0.000 1.334 128 R CA 0.102 56.280 56.100 0.131 0.000 1.516 128 R CB 0.430 30.831 30.300 0.167 0.000 1.187 128 R HN 0.819 nan 8.270 nan 0.000 0.609 129 A N 1.610 124.444 122.820 0.024 0.000 2.293 129 A HA 0.629 4.933 4.320 -0.027 0.000 0.302 129 A C -0.176 177.305 177.584 -0.172 0.000 1.119 129 A CA -0.480 51.472 52.037 -0.143 0.000 0.823 129 A CB 1.084 20.002 19.000 -0.136 0.000 1.097 129 A HN 0.322 nan 8.150 nan 0.000 0.491 130 V N 1.382 121.056 119.914 -0.399 0.000 2.623 130 V HA 0.511 4.615 4.120 -0.027 0.000 0.304 130 V C -1.396 174.426 176.094 -0.453 0.000 1.054 130 V CA -0.249 61.906 62.300 -0.241 0.000 0.882 130 V CB 1.278 32.996 31.823 -0.175 0.000 1.002 130 V HN 0.706 nan 8.190 nan 0.000 0.424 131 F N 4.317 124.344 119.950 0.127 0.000 2.493 131 F HA 0.651 5.160 4.527 -0.029 0.000 0.329 131 F C 0.071 175.920 175.800 0.082 0.000 1.126 131 F CA -0.663 57.403 58.000 0.109 0.000 0.937 131 F CB 1.670 40.733 39.000 0.104 0.000 1.146 131 F HN 0.233 nan 8.300 nan 0.000 0.442 132 I N 5.163 125.886 120.570 0.254 0.000 2.339 132 I HA 0.439 4.593 4.170 -0.027 0.000 0.290 132 I C -0.688 175.571 176.117 0.236 0.000 0.994 132 I CA -0.532 60.924 61.300 0.260 0.000 1.191 132 I CB 1.346 39.510 38.000 0.273 0.000 1.343 132 I HN 0.439 nan 8.210 nan 0.000 0.458 133 I N 5.074 125.758 120.570 0.189 0.000 2.433 133 I HA 0.455 4.609 4.170 -0.027 0.000 0.292 133 I C 0.804 176.847 176.117 -0.124 0.000 1.001 133 I CA -0.280 61.039 61.300 0.030 0.000 1.119 133 I CB 1.881 39.851 38.000 -0.050 0.000 1.289 133 I HN 0.584 nan 8.210 nan 0.000 0.438 134 G N 5.210 113.775 108.800 -0.393 0.000 2.616 134 G HA2 0.331 4.275 3.960 -0.027 0.000 0.268 134 G HA3 0.331 4.275 3.960 -0.027 0.000 0.268 134 G C -1.875 172.586 174.900 -0.732 0.000 1.213 134 G CA -1.035 43.451 45.100 -1.025 0.000 0.926 134 G HN 0.424 nan 8.290 nan 0.000 0.523 135 P HA -0.043 nan 4.420 nan 0.000 0.222 135 P C 0.955 178.051 177.300 -0.341 0.000 1.147 135 P CA 1.160 63.968 63.100 -0.486 0.000 0.790 135 P CB 0.122 31.578 31.700 -0.405 0.000 0.780 136 D N -0.784 119.420 120.400 -0.326 0.000 2.363 136 D HA -0.083 4.541 4.640 -0.027 0.000 0.226 136 D C 0.553 176.723 176.300 -0.216 0.000 1.020 136 D CA 0.157 54.024 54.000 -0.223 0.000 0.892 136 D CB -0.468 40.232 40.800 -0.168 0.000 0.900 136 D HN -0.080 nan 8.370 nan 0.000 0.531 137 K N -0.907 119.329 120.400 -0.273 0.000 3.446 137 K HA -0.179 4.125 4.320 -0.027 0.000 0.312 137 K C -0.327 176.242 176.600 -0.053 0.000 1.329 137 K CA 0.619 56.745 56.287 -0.267 0.000 0.935 137 K CB -2.226 29.951 32.500 -0.540 0.000 1.281 137 K HN 0.437 nan 8.250 nan 0.000 0.457 138 K N 0.671 121.039 120.400 -0.053 0.000 2.118 138 K HA 0.360 4.664 4.320 -0.027 0.000 0.267 138 K C 0.217 176.875 176.600 0.095 0.000 0.991 138 K CA -1.021 55.296 56.287 0.050 0.000 0.916 138 K CB 0.958 33.466 32.500 0.013 0.000 1.041 138 K HN -0.035 nan 8.250 nan 0.000 0.455 139 L N 3.462 124.811 121.223 0.210 0.000 2.418 139 L HA 0.026 4.350 4.340 -0.027 0.000 0.274 139 L C 0.568 177.551 176.870 0.187 0.000 1.135 139 L CA 0.691 55.686 54.840 0.258 0.000 0.870 139 L CB 0.413 42.708 42.059 0.394 0.000 1.154 139 L HN 0.519 nan 8.230 nan 0.000 0.462 140 K N 5.282 125.796 120.400 0.190 0.000 2.335 140 K HA 0.348 4.652 4.320 -0.027 0.000 0.195 140 K C -0.302 176.408 176.600 0.183 0.000 1.058 140 K CA 0.312 56.712 56.287 0.188 0.000 0.988 140 K CB 0.306 32.965 32.500 0.264 0.000 0.880 140 K HN 0.618 nan 8.250 nan 0.000 0.513 141 L N 0.263 121.603 121.223 0.196 0.000 2.643 141 L HA 0.244 4.567 4.340 -0.027 0.000 0.256 141 L C -1.719 175.238 176.870 0.146 0.000 0.931 141 L CA -0.299 54.630 54.840 0.149 0.000 0.895 141 L CB 2.005 44.139 42.059 0.124 0.000 1.430 141 L HN 0.116 nan 8.230 nan 0.000 0.419 142 S N 4.234 119.990 115.700 0.094 0.000 2.588 142 S HA 0.860 5.314 4.470 -0.027 0.000 0.275 142 S C -0.849 173.711 174.600 -0.068 0.000 1.130 142 S CA -0.719 57.475 58.200 -0.010 0.000 0.855 142 S CB 2.014 65.252 63.200 0.062 0.000 1.116 142 S HN 0.870 nan 8.310 nan 0.000 0.472 143 I N -0.969 119.487 120.570 -0.190 0.000 2.769 143 I HA 0.671 4.825 4.170 -0.027 0.000 0.298 143 I C -1.842 174.191 176.117 -0.139 0.000 1.128 143 I CA -1.502 59.727 61.300 -0.118 0.000 1.031 143 I CB 1.973 39.860 38.000 -0.189 0.000 1.235 143 I HN 0.654 nan 8.210 nan 0.000 0.423 144 L N 5.622 126.877 121.223 0.054 0.000 2.401 144 L HA 0.457 4.781 4.340 -0.027 0.000 0.263 144 L C -1.345 175.690 176.870 0.274 0.000 1.004 144 L CA -0.496 54.394 54.840 0.085 0.000 0.881 144 L CB 1.026 43.122 42.059 0.063 0.000 1.219 144 L HN 0.529 nan 8.230 nan 0.000 0.441 145 Y N 3.503 123.778 120.300 -0.041 0.000 2.334 145 Y HA 0.478 5.012 4.550 -0.026 0.000 0.328 145 Y C -1.927 173.973 175.900 0.000 0.000 1.130 145 Y CA -3.128 54.958 58.100 -0.023 0.000 1.163 145 Y CB 1.006 39.447 38.460 -0.031 0.000 1.207 145 Y HN 0.324 nan 8.280 nan 0.000 0.471 146 P HA 0.148 nan 4.420 nan 0.000 0.276 146 P C 0.009 177.366 177.300 0.096 0.000 1.261 146 P CA -0.069 63.078 63.100 0.078 0.000 0.800 146 P CB 1.134 32.850 31.700 0.026 0.000 1.066 147 A N 1.140 124.005 122.820 0.076 0.000 1.978 147 A HA -0.176 4.128 4.320 -0.027 0.000 0.220 147 A C 1.999 179.631 177.584 0.079 0.000 1.170 147 A CA 2.581 54.667 52.037 0.082 0.000 0.636 147 A CB -2.146 16.889 19.000 0.059 0.000 0.810 147 A HN 0.700 nan 8.150 nan 0.000 0.448 148 T N -3.491 111.096 114.554 0.055 0.000 2.929 148 T HA -0.011 4.323 4.350 -0.027 0.000 0.271 148 T C 0.651 175.384 174.700 0.053 0.000 1.085 148 T CA 1.590 63.716 62.100 0.044 0.000 1.125 148 T CB -0.471 68.408 68.868 0.018 0.000 0.874 148 T HN 0.248 nan 8.240 nan 0.000 0.494 149 T N 1.949 116.545 114.554 0.071 0.000 2.934 149 T HA 0.602 4.936 4.350 -0.027 0.000 0.328 149 T C 0.434 175.241 174.700 0.178 0.000 1.068 149 T CA -0.715 61.430 62.100 0.075 0.000 1.018 149 T CB 1.068 69.918 68.868 -0.029 0.000 1.009 149 T HN 0.465 nan 8.240 nan 0.000 0.471 150 G N 2.651 111.544 108.800 0.156 0.000 2.491 150 G HA2 0.340 4.284 3.960 -0.027 0.000 0.238 150 G HA3 0.340 4.284 3.960 -0.027 0.000 0.238 150 G C 0.112 175.129 174.900 0.196 0.000 1.277 150 G CA -0.465 44.741 45.100 0.177 0.000 0.851 150 G HN 0.590 nan 8.290 nan 0.000 0.573 151 R N 0.121 120.668 120.500 0.079 0.000 2.583 151 R HA 0.219 4.543 4.340 -0.027 0.000 0.268 151 R C -0.044 176.159 176.300 -0.161 0.000 1.101 151 R CA -0.636 55.355 56.100 -0.182 0.000 1.180 151 R CB 0.490 30.365 30.300 -0.709 0.000 1.128 151 R HN 0.539 nan 8.270 nan 0.000 0.568 152 N N 1.076 119.620 118.700 -0.260 0.000 2.564 152 N HA 0.102 4.825 4.740 -0.027 0.000 0.248 152 N C -0.631 174.724 175.510 -0.259 0.000 0.986 152 N CA -0.227 52.745 53.050 -0.129 0.000 0.921 152 N CB 0.423 38.890 38.487 -0.034 0.000 1.136 152 N HN 0.430 nan 8.380 nan 0.000 0.509 153 F N 1.129 121.059 119.950 -0.033 0.000 2.710 153 F HA 0.095 4.610 4.527 -0.020 0.000 0.298 153 F C 2.227 178.010 175.800 -0.028 0.000 1.137 153 F CA 0.228 58.214 58.000 -0.024 0.000 1.444 153 F CB 0.219 39.217 39.000 -0.004 0.000 1.111 153 F HN 0.421 nan 8.300 nan 0.000 0.580 154 S N -0.013 115.725 115.700 0.063 0.000 2.370 154 S HA -0.262 4.191 4.470 -0.027 0.000 0.226 154 S C 2.022 176.603 174.600 -0.032 0.000 1.033 154 S CA 1.667 59.863 58.200 -0.006 0.000 1.011 154 S CB -0.289 62.904 63.200 -0.012 0.000 0.852 154 S HN 0.373 nan 8.310 nan 0.000 0.457 155 E N 1.445 121.622 120.200 -0.038 0.000 2.110 155 E HA -0.081 4.253 4.350 -0.027 0.000 0.193 155 E C 1.744 178.323 176.600 -0.035 0.000 0.988 155 E CA 1.104 57.483 56.400 -0.036 0.000 0.804 155 E CB -0.438 29.239 29.700 -0.038 0.000 0.745 155 E HN 0.560 nan 8.360 nan 0.000 0.458 156 I N 0.025 120.564 120.570 -0.051 0.000 2.179 156 I HA -0.270 3.884 4.170 -0.027 0.000 0.242 156 I C 2.307 178.433 176.117 0.015 0.000 1.088 156 I CA 0.913 62.216 61.300 0.006 0.000 1.357 156 I CB -0.247 37.804 38.000 0.086 0.000 1.051 156 I HN 0.153 nan 8.210 nan 0.000 0.409 157 L N 0.141 121.324 121.223 -0.067 0.000 2.042 157 L HA -0.236 4.088 4.340 -0.027 0.000 0.210 157 L C 2.783 179.591 176.870 -0.103 0.000 1.076 157 L CA 1.349 56.063 54.840 -0.208 0.000 0.749 157 L CB -0.573 41.288 42.059 -0.329 0.000 0.893 157 L HN 0.217 nan 8.230 nan 0.000 0.432 158 R N 0.210 120.681 120.500 -0.048 0.000 2.073 158 R HA -0.165 4.159 4.340 -0.027 0.000 0.234 158 R C 2.278 178.649 176.300 0.118 0.000 1.134 158 R CA 2.093 58.207 56.100 0.023 0.000 0.952 158 R CB -0.231 30.084 30.300 0.024 0.000 0.850 158 R HN 0.403 nan 8.270 nan 0.000 0.433 159 V N -1.569 118.386 119.914 0.068 0.000 2.548 159 V HA -0.108 3.995 4.120 -0.027 0.000 0.249 159 V C 2.156 178.257 176.094 0.012 0.000 1.055 159 V CA 1.350 63.688 62.300 0.064 0.000 1.065 159 V CB -0.562 31.289 31.823 0.047 0.000 0.681 159 V HN 0.223 nan 8.190 nan 0.000 0.462 160 I N 1.005 121.559 120.570 -0.027 0.000 2.208 160 I HA -0.198 3.956 4.170 -0.027 0.000 0.245 160 I C 2.504 178.511 176.117 -0.183 0.000 1.097 160 I CA 2.084 63.299 61.300 -0.142 0.000 1.363 160 I CB -0.595 37.321 38.000 -0.140 0.000 1.051 160 I HN 0.277 nan 8.210 nan 0.000 0.413 161 D N 0.085 120.453 120.400 -0.053 0.000 2.123 161 D HA -0.196 4.427 4.640 -0.027 0.000 0.196 161 D C 2.307 178.670 176.300 0.104 0.000 0.992 161 D CA 1.684 55.715 54.000 0.053 0.000 0.833 161 D CB -0.304 40.584 40.800 0.147 0.000 0.954 161 D HN 0.213 nan 8.370 nan 0.000 0.455 162 S N -0.217 115.545 115.700 0.103 0.000 2.356 162 S HA -0.095 4.359 4.470 -0.027 0.000 0.223 162 S C 2.188 176.692 174.600 -0.161 0.000 1.032 162 S CA 0.656 58.733 58.200 -0.205 0.000 1.005 162 S CB -0.358 62.715 63.200 -0.211 0.000 0.867 162 S HN 0.175 nan 8.310 nan 0.000 0.449 163 L N 1.065 122.224 121.223 -0.107 0.000 2.012 163 L HA -0.190 4.133 4.340 -0.027 0.000 0.210 163 L C 2.967 179.777 176.870 -0.099 0.000 1.073 163 L CA 1.813 56.616 54.840 -0.062 0.000 0.748 163 L CB -0.624 41.404 42.059 -0.050 0.000 0.891 163 L HN 0.451 nan 8.230 nan 0.000 0.431 164 Q N -0.660 118.963 119.800 -0.295 0.000 2.124 164 Q HA -0.233 4.090 4.340 -0.027 0.000 0.202 164 Q C 2.214 178.185 176.000 -0.048 0.000 0.977 164 Q CA 1.294 56.952 55.803 -0.243 0.000 0.850 164 Q CB -0.250 28.246 28.738 -0.402 0.000 0.901 164 Q HN 0.355 nan 8.270 nan 0.000 0.429 165 L N 0.930 122.120 121.223 -0.055 0.000 2.027 165 L HA -0.134 4.190 4.340 -0.027 0.000 0.206 165 L C 2.373 179.231 176.870 -0.019 0.000 1.074 165 L CA 2.436 57.263 54.840 -0.023 0.000 0.745 165 L CB -0.899 41.130 42.059 -0.049 0.000 0.898 165 L HN 0.294 nan 8.230 nan 0.000 0.433 166 T N -3.338 111.186 114.554 -0.051 0.000 3.055 166 T HA 0.087 4.420 4.350 -0.027 0.000 0.265 166 T C 1.801 176.521 174.700 0.034 0.000 1.111 166 T CA 0.607 62.688 62.100 -0.032 0.000 1.118 166 T CB -0.619 68.203 68.868 -0.077 0.000 0.909 166 T HN 0.344 nan 8.240 nan 0.000 0.501 167 A N 1.357 124.225 122.820 0.081 0.000 2.015 167 A HA 0.006 4.310 4.320 -0.027 0.000 0.219 167 A C 2.340 179.980 177.584 0.094 0.000 1.163 167 A CA 1.089 53.203 52.037 0.128 0.000 0.646 167 A CB -0.411 18.739 19.000 0.249 0.000 0.806 167 A HN 0.628 nan 8.150 nan 0.000 0.448 168 Q N -1.370 118.476 119.800 0.076 0.000 2.402 168 Q HA 0.140 4.464 4.340 -0.027 0.000 0.231 168 Q C -0.291 175.743 176.000 0.057 0.000 0.888 168 Q CA 0.416 56.258 55.803 0.065 0.000 0.938 168 Q CB 0.522 29.297 28.738 0.062 0.000 1.086 168 Q HN 0.228 nan 8.270 nan 0.000 0.543 169 K N 0.580 121.017 120.400 0.062 0.000 2.435 169 K HA 0.345 4.648 4.320 -0.027 0.000 0.251 169 K C -0.788 175.878 176.600 0.109 0.000 0.954 169 K CA -0.527 55.815 56.287 0.092 0.000 0.820 169 K CB 1.520 34.088 32.500 0.112 0.000 1.292 169 K HN -0.136 nan 8.250 nan 0.000 0.436 170 K N 1.453 121.968 120.400 0.192 0.000 3.006 170 K HA 0.145 4.448 4.320 -0.027 0.000 0.262 170 K C 0.270 176.963 176.600 0.155 0.000 1.289 170 K CA -0.205 56.196 56.287 0.190 0.000 1.245 170 K CB -0.301 32.337 32.500 0.230 0.000 1.614 170 K HN 0.398 nan 8.250 nan 0.000 0.322 171 V N -3.287 116.650 119.914 0.040 0.000 3.160 171 V HA 0.920 5.024 4.120 -0.027 0.000 0.310 171 V C -1.037 174.988 176.094 -0.115 0.000 1.181 171 V CA -1.231 61.019 62.300 -0.083 0.000 1.047 171 V CB 1.953 33.701 31.823 -0.124 0.000 1.068 171 V HN 0.159 nan 8.190 nan 0.000 0.441 172 A N 1.086 123.806 122.820 -0.167 0.000 2.454 172 A HA 0.933 5.236 4.320 -0.027 0.000 0.302 172 A C -0.095 177.317 177.584 -0.286 0.000 1.079 172 A CA -0.151 51.770 52.037 -0.194 0.000 0.731 172 A CB 1.801 20.725 19.000 -0.126 0.000 1.299 172 A HN 1.815 nan 8.150 nan 0.000 0.413 173 T N 1.084 115.412 114.554 -0.377 0.000 2.767 173 T HA 0.698 5.032 4.350 -0.027 0.000 0.288 173 T C -2.100 172.474 174.700 -0.209 0.000 0.963 173 T CA -1.395 60.371 62.100 -0.556 0.000 1.019 173 T CB 1.007 69.210 68.868 -1.109 0.000 0.923 173 T HN 0.516 nan 8.240 nan 0.000 0.468 174 P HA 0.374 nan 4.420 nan 0.000 0.277 174 P C -0.087 177.277 177.300 0.107 0.000 1.276 174 P CA -0.653 62.472 63.100 0.042 0.000 0.788 174 P CB 0.238 31.999 31.700 0.101 0.000 1.114 175 A N 0.695 123.569 122.820 0.089 0.000 2.567 175 A HA 0.013 4.317 4.320 -0.027 0.000 0.240 175 A C 0.758 178.419 177.584 0.127 0.000 1.053 175 A CA 0.709 52.801 52.037 0.092 0.000 0.755 175 A CB -1.135 17.906 19.000 0.069 0.000 0.978 175 A HN 0.708 nan 8.150 nan 0.000 0.507 176 D N -0.719 119.756 120.400 0.125 0.000 3.079 176 D HA -0.184 4.439 4.640 -0.027 0.000 0.214 176 D C -0.113 176.278 176.300 0.153 0.000 1.145 176 D CA 1.652 55.718 54.000 0.111 0.000 0.958 176 D CB -1.773 39.068 40.800 0.068 0.000 1.117 176 D HN 0.855 nan 8.370 nan 0.000 0.416 177 W N 1.869 123.170 121.300 0.003 0.000 2.231 177 W HA 0.159 4.802 4.660 -0.028 0.000 0.341 177 W C 0.268 176.780 176.519 -0.013 0.000 1.298 177 W CA 0.547 57.892 57.345 -0.000 0.000 1.266 177 W CB 0.537 29.997 29.460 0.001 0.000 1.172 177 W HN -0.138 nan 8.180 nan 0.000 0.568 178 Q N 6.382 125.708 119.800 -0.789 0.000 2.377 178 Q HA 0.324 4.648 4.340 -0.027 0.000 0.271 178 Q C -2.235 172.762 176.000 -1.673 0.000 1.077 178 Q CA -2.292 52.904 55.803 -1.010 0.000 0.820 178 Q CB 1.241 29.686 28.738 -0.488 0.000 1.347 178 Q HN 0.277 nan 8.270 nan 0.000 0.444 179 P HA -0.074 nan 4.420 nan 0.000 0.259 179 P C 0.699 177.728 177.300 -0.452 0.000 1.163 179 P CA 1.620 64.230 63.100 -0.818 0.000 0.760 179 P CB 0.214 31.680 31.700 -0.388 0.000 0.762 180 G N 2.125 110.807 108.800 -0.196 0.000 2.254 180 G HA2 -0.177 3.766 3.960 -0.027 0.000 0.225 180 G HA3 -0.177 3.766 3.960 -0.027 0.000 0.225 180 G C 0.048 174.924 174.900 -0.040 0.000 1.003 180 G CA -0.281 44.770 45.100 -0.082 0.000 0.622 180 G HN 0.492 nan 8.290 nan 0.000 0.507 181 D N 1.174 121.494 120.400 -0.134 0.000 2.358 181 D HA 0.471 5.095 4.640 -0.027 0.000 0.244 181 D C 1.311 177.755 176.300 0.241 0.000 1.163 181 D CA -0.204 53.790 54.000 -0.009 0.000 0.945 181 D CB 0.453 41.181 40.800 -0.121 0.000 1.152 181 D HN 0.760 nan 8.370 nan 0.000 0.451 182 R N -0.227 120.384 120.500 0.185 0.000 2.679 182 R HA 0.254 4.577 4.340 -0.027 0.000 0.268 182 R C -0.660 175.810 176.300 0.283 0.000 1.044 182 R CA -0.221 56.000 56.100 0.202 0.000 1.105 182 R CB -0.034 30.335 30.300 0.115 0.000 0.989 182 R HN 0.257 nan 8.270 nan 0.000 0.447 183 C N 2.337 121.730 119.300 0.156 0.000 2.505 183 C HA 0.582 5.026 4.460 -0.027 0.000 0.358 183 C C -0.122 174.846 174.990 -0.037 0.000 1.226 183 C CA -0.998 58.024 59.018 0.007 0.000 1.900 183 C CB 1.697 29.378 27.740 -0.099 0.000 2.306 183 C HN 0.782 nan 8.230 nan 0.000 0.512 184 M N 1.765 121.284 119.600 -0.136 0.000 2.300 184 M HA 0.356 4.820 4.480 -0.027 0.000 0.348 184 M C -0.401 175.750 176.300 -0.248 0.000 1.151 184 M CA -0.526 54.655 55.300 -0.198 0.000 1.046 184 M CB 0.660 33.148 32.600 -0.186 0.000 1.647 184 M HN 0.322 nan 8.290 nan 0.000 0.451 185 V N 4.257 123.987 119.914 -0.305 0.000 2.521 185 V HA 0.151 4.254 4.120 -0.027 0.000 0.286 185 V C 0.593 176.601 176.094 -0.143 0.000 1.034 185 V CA -0.775 61.323 62.300 -0.335 0.000 1.045 185 V CB 0.779 32.364 31.823 -0.396 0.000 0.974 185 V HN 0.739 nan 8.190 nan 0.000 0.480 186 V N 4.468 124.337 119.914 -0.075 0.000 2.843 186 V HA 0.219 4.322 4.120 -0.027 0.000 0.305 186 V C -1.247 174.849 176.094 0.003 0.000 1.065 186 V CA -0.955 61.328 62.300 -0.028 0.000 1.116 186 V CB 0.226 32.046 31.823 -0.005 0.000 0.968 186 V HN 0.709 nan 8.190 nan 0.000 0.487 187 P HA -0.010 nan 4.420 nan 0.000 0.219 187 P C 1.510 178.827 177.300 0.029 0.000 1.146 187 P CA 1.816 64.929 63.100 0.021 0.000 0.808 187 P CB -0.073 31.629 31.700 0.003 0.000 0.779 188 G N -0.695 108.122 108.800 0.028 0.000 2.534 188 G HA2 -0.050 3.894 3.960 -0.027 0.000 0.217 188 G HA3 -0.050 3.894 3.960 -0.027 0.000 0.217 188 G C 0.400 175.329 174.900 0.048 0.000 1.128 188 G CA 0.014 45.133 45.100 0.033 0.000 0.784 188 G HN 0.183 nan 8.290 nan 0.000 0.542 189 V N 2.398 122.355 119.914 0.071 0.000 2.470 189 V HA 0.273 4.376 4.120 -0.027 0.000 0.276 189 V C 0.883 177.026 176.094 0.081 0.000 1.040 189 V CA -0.504 61.855 62.300 0.099 0.000 1.008 189 V CB 0.632 32.570 31.823 0.193 0.000 0.990 189 V HN 0.417 nan 8.190 nan 0.000 0.477 190 S N 4.745 120.482 115.700 0.062 0.000 2.593 190 S HA 0.451 4.904 4.470 -0.027 0.000 0.269 190 S C 1.450 176.085 174.600 0.059 0.000 1.334 190 S CA -0.047 58.183 58.200 0.050 0.000 1.015 190 S CB 1.479 64.699 63.200 0.034 0.000 0.912 190 S HN 0.999 nan 8.310 nan 0.000 0.541 191 A N 1.038 123.887 122.820 0.049 0.000 1.892 191 A HA -0.160 4.144 4.320 -0.027 0.000 0.218 191 A C 2.148 179.759 177.584 0.044 0.000 1.188 191 A CA 1.936 54.003 52.037 0.049 0.000 0.631 191 A CB -1.249 17.773 19.000 0.036 0.000 0.822 191 A HN 0.979 nan 8.150 nan 0.000 0.447 192 E N -1.010 119.209 120.200 0.032 0.000 2.077 192 E HA -0.226 4.108 4.350 -0.027 0.000 0.193 192 E C 2.132 178.742 176.600 0.017 0.000 0.989 192 E CA 1.272 57.685 56.400 0.021 0.000 0.800 192 E CB -0.108 29.601 29.700 0.014 0.000 0.746 192 E HN 0.801 nan 8.360 nan 0.000 0.452 193 E N 0.049 120.261 120.200 0.020 0.000 2.077 193 E HA -0.181 4.152 4.350 -0.027 0.000 0.193 193 E C 1.907 178.502 176.600 -0.008 0.000 0.989 193 E CA 0.893 57.294 56.400 0.001 0.000 0.800 193 E CB -0.052 29.653 29.700 0.008 0.000 0.746 193 E HN 0.224 nan 8.360 nan 0.000 0.452 194 A N 1.157 124.014 122.820 0.062 0.000 2.070 194 A HA -0.172 4.132 4.320 -0.027 0.000 0.220 194 A C 1.920 179.551 177.584 0.078 0.000 1.159 194 A CA 1.225 53.344 52.037 0.135 0.000 0.656 194 A CB -0.290 18.861 19.000 0.252 0.000 0.800 194 A HN 0.154 nan 8.150 nan 0.000 0.453 195 K N -1.226 119.200 120.400 0.043 0.000 2.044 195 K HA -0.158 4.146 4.320 -0.027 0.000 0.210 195 K C 2.217 178.817 176.600 0.001 0.000 1.049 195 K CA 1.850 58.154 56.287 0.028 0.000 0.927 195 K CB -0.375 32.135 32.500 0.017 0.000 0.713 195 K HN 0.465 nan 8.250 nan 0.000 0.443 196 T N 0.694 115.228 114.554 -0.034 0.000 2.770 196 T HA -0.053 4.280 4.350 -0.027 0.000 0.258 196 T C 1.711 176.332 174.700 -0.131 0.000 1.039 196 T CA 0.717 62.778 62.100 -0.067 0.000 1.143 196 T CB -0.037 68.789 68.868 -0.070 0.000 0.866 196 T HN 0.006 nan 8.240 nan 0.000 0.428 197 L N -0.125 120.951 121.223 -0.247 0.000 2.131 197 L HA 0.352 4.675 4.340 -0.027 0.000 0.206 197 L C -0.189 176.276 176.870 -0.675 0.000 1.087 197 L CA 1.471 55.974 54.840 -0.562 0.000 0.767 197 L CB -0.074 41.483 42.059 -0.838 0.000 0.917 197 L HN 0.245 nan 8.230 nan 0.000 0.441 198 F N -0.053 119.906 119.950 0.015 0.000 2.622 198 F HA 0.394 4.904 4.527 -0.028 0.000 0.338 198 F C -1.649 174.162 175.800 0.019 0.000 1.334 198 F CA -2.177 55.835 58.000 0.020 0.000 1.179 198 F CB 0.176 39.189 39.000 0.023 0.000 1.471 198 F HN -0.069 nan 8.300 nan 0.000 0.576 199 P HA -0.082 nan 4.420 nan 0.000 0.226 199 P C 0.411 177.764 177.300 0.087 0.000 1.153 199 P CA 1.162 64.312 63.100 0.084 0.000 0.777 199 P CB 0.491 32.219 31.700 0.046 0.000 0.794 200 N N -0.669 118.096 118.700 0.108 0.000 2.238 200 N HA 0.123 4.847 4.740 -0.027 0.000 0.222 200 N C 0.622 176.184 175.510 0.087 0.000 1.133 200 N CA -0.247 52.852 53.050 0.082 0.000 0.854 200 N CB -0.110 38.419 38.487 0.069 0.000 1.041 200 N HN 0.254 nan 8.380 nan 0.000 0.510 201 M N 1.256 120.925 119.600 0.114 0.000 2.251 201 M HA -0.028 4.436 4.480 -0.027 0.000 0.343 201 M C 0.276 176.617 176.300 0.068 0.000 1.245 201 M CA 0.637 55.989 55.300 0.087 0.000 1.061 201 M CB 0.651 33.313 32.600 0.104 0.000 1.723 201 M HN 0.012 nan 8.290 nan 0.000 0.449 202 E N 4.300 124.549 120.200 0.082 0.000 2.156 202 E HA 0.360 4.693 4.350 -0.027 0.000 0.279 202 E C -1.607 175.041 176.600 0.079 0.000 0.965 202 E CA -0.739 55.716 56.400 0.091 0.000 0.789 202 E CB 1.244 31.021 29.700 0.128 0.000 1.098 202 E HN 0.612 nan 8.360 nan 0.000 0.397 203 V N 6.067 126.001 119.914 0.034 0.000 2.320 203 V HA 0.156 4.260 4.120 -0.027 0.000 0.265 203 V C 0.297 176.382 176.094 -0.014 0.000 1.048 203 V CA -0.487 61.804 62.300 -0.015 0.000 0.865 203 V CB 0.697 32.505 31.823 -0.026 0.000 1.043 203 V HN 0.583 nan 8.190 nan 0.000 0.474 204 K N 4.226 124.612 120.400 -0.022 0.000 2.349 204 K HA 0.552 4.856 4.320 -0.027 0.000 0.288 204 K C 0.423 176.974 176.600 -0.081 0.000 1.058 204 K CA -0.348 55.936 56.287 -0.005 0.000 0.953 204 K CB 0.789 33.334 32.500 0.074 0.000 0.997 204 K HN 0.783 nan 8.250 nan 0.000 0.477 205 A N 3.584 126.374 122.820 -0.049 0.000 2.477 205 A HA 0.312 4.615 4.320 -0.027 0.000 0.246 205 A C -0.198 177.347 177.584 -0.065 0.000 1.078 205 A CA -0.389 51.613 52.037 -0.059 0.000 0.770 205 A CB 0.153 19.135 19.000 -0.030 0.000 1.011 205 A HN 0.621 nan 8.150 nan 0.000 0.494 206 V N 0.097 119.963 119.914 -0.080 0.000 3.040 206 V HA 0.611 4.714 4.120 -0.027 0.000 0.312 206 V C -2.220 173.866 176.094 -0.013 0.000 1.115 206 V CA -1.691 60.575 62.300 -0.056 0.000 0.998 206 V CB 1.207 32.966 31.823 -0.106 0.000 1.042 206 V HN 0.580 nan 8.190 nan 0.000 0.433 207 P HA -0.133 nan 4.420 nan 0.000 0.217 207 P C 1.789 179.106 177.300 0.029 0.000 1.148 207 P CA 2.147 65.258 63.100 0.019 0.000 0.828 207 P CB 0.030 31.744 31.700 0.024 0.000 0.783 208 S N -1.644 114.086 115.700 0.050 0.000 2.474 208 S HA 0.055 4.509 4.470 -0.027 0.000 0.235 208 S C 1.838 176.469 174.600 0.051 0.000 0.997 208 S CA 0.872 59.111 58.200 0.064 0.000 0.949 208 S CB -1.486 61.783 63.200 0.116 0.000 0.766 208 S HN 0.330 nan 8.310 nan 0.000 0.517 209 G N 1.058 109.877 108.800 0.032 0.000 2.162 209 G HA2 -0.285 3.659 3.960 -0.027 0.000 0.260 209 G HA3 -0.285 3.659 3.960 -0.027 0.000 0.260 209 G C 0.020 174.934 174.900 0.024 0.000 0.976 209 G CA 0.514 45.624 45.100 0.016 0.000 0.655 209 G HN 0.625 nan 8.290 nan 0.000 0.533 210 K N -0.388 120.047 120.400 0.059 0.000 2.107 210 K HA 0.515 4.819 4.320 -0.027 0.000 0.251 210 K C 1.223 177.822 176.600 -0.003 0.000 1.012 210 K CA 0.013 56.361 56.287 0.103 0.000 0.920 210 K CB 0.940 33.606 32.500 0.277 0.000 1.033 210 K HN 0.254 nan 8.250 nan 0.000 0.478 211 G N 1.026 109.843 108.800 0.028 0.000 3.936 211 G HA2 0.031 3.975 3.960 -0.027 0.000 0.296 211 G HA3 0.031 3.975 3.960 -0.027 0.000 0.296 211 G C 0.501 175.365 174.900 -0.060 0.000 1.121 211 G CA -0.242 44.829 45.100 -0.050 0.000 0.899 211 G HN 0.712 nan 8.290 nan 0.000 0.542 212 Y N -1.645 118.631 120.300 -0.041 0.000 2.517 212 Y HA 0.431 4.965 4.550 -0.027 0.000 0.281 212 Y C 0.842 176.679 175.900 -0.105 0.000 1.125 212 Y CA -0.930 57.134 58.100 -0.061 0.000 1.283 212 Y CB 0.204 38.632 38.460 -0.054 0.000 1.042 212 Y HN 0.016 nan 8.280 nan 0.000 0.547 213 L N 3.698 124.523 121.223 -0.664 0.000 2.375 213 L HA 0.353 4.676 4.340 -0.027 0.000 0.276 213 L C -0.745 175.894 176.870 -0.385 0.000 1.162 213 L CA -0.229 54.298 54.840 -0.521 0.000 0.991 213 L CB -0.383 41.321 42.059 -0.592 0.000 1.315 213 L HN 0.168 nan 8.230 nan 0.000 0.431 214 R N 4.178 124.468 120.500 -0.350 0.000 2.435 214 R HA 0.386 4.709 4.340 -0.027 0.000 0.308 214 R C -1.408 174.719 176.300 -0.289 0.000 0.975 214 R CA -0.646 55.312 56.100 -0.238 0.000 0.867 214 R CB 1.363 31.580 30.300 -0.139 0.000 1.171 214 R HN 0.316 nan 8.270 nan 0.000 0.470 215 Y N 0.370 120.609 120.300 -0.100 0.000 2.419 215 Y HA 0.501 5.034 4.550 -0.028 0.000 0.328 215 Y C 0.878 176.702 175.900 -0.126 0.000 1.162 215 Y CA -0.440 57.599 58.100 -0.101 0.000 1.174 215 Y CB 2.352 40.779 38.460 -0.055 0.000 1.228 215 Y HN 0.372 nan 8.280 nan 0.000 0.473 216 T N 2.792 117.366 114.554 0.033 0.000 2.868 216 T HA 0.467 4.801 4.350 -0.027 0.000 0.306 216 T C -2.992 171.733 174.700 0.043 0.000 1.224 216 T CA -2.253 59.840 62.100 -0.012 0.000 1.012 216 T CB 1.356 70.097 68.868 -0.212 0.000 1.221 216 T HN 0.219 nan 8.240 nan 0.000 0.499 217 P HA 0.109 nan 4.420 nan 0.000 0.267 217 P C -0.811 176.553 177.300 0.108 0.000 1.200 217 P CA -0.090 63.061 63.100 0.085 0.000 0.772 217 P CB 0.186 31.932 31.700 0.078 0.000 0.855 218 Q N 3.763 123.643 119.800 0.134 0.000 2.247 218 Q HA 0.057 4.381 4.340 -0.027 0.000 0.288 218 Q C -1.953 174.131 176.000 0.140 0.000 1.079 218 Q CA -1.217 54.682 55.803 0.161 0.000 0.932 218 Q CB -0.361 28.518 28.738 0.236 0.000 1.133 218 Q HN 0.287 nan 8.270 nan 0.000 0.377 219 P HA -0.003 nan 4.420 nan 0.000 0.271 219 P C -1.093 176.270 177.300 0.105 0.000 1.216 219 P CA -0.097 63.091 63.100 0.147 0.000 0.776 219 P CB 0.548 32.359 31.700 0.186 0.000 0.881 220 K N 1.935 122.383 120.400 0.080 0.000 2.448 220 K HA 0.215 4.519 4.320 -0.027 0.000 0.278 220 K C 0.043 176.676 176.600 0.055 0.000 1.009 220 K CA 0.272 56.594 56.287 0.059 0.000 0.995 220 K CB 0.198 32.723 32.500 0.042 0.000 0.917 220 K HN 0.396 nan 8.250 nan 0.000 0.481 221 S N 0.000 115.729 115.700 0.049 0.000 2.498 221 S HA 0.000 4.454 4.470 -0.027 0.000 0.327 221 S CA 0.000 58.227 58.200 0.044 0.000 1.107 221 S CB 0.000 63.229 63.200 0.049 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517