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 1puu_1_B DATA FIRST_RESID 1 DATA SEQUENCE DDVTCSASEP IVRIVGRNGM TVDVRDDDFQ DGNQIQLWPS KSNNDPNQLW DATA SEQUENCE TIKKDGTIRS NGScLTTYGY TAGVYVMIFD cNTAVREATI WQIWGNGTII DATA SEQUENCE NPRSNLVLAA SSGIKGTTLT VQTLDYTLGQ GWLAGNDTAP RETTIYGFRD DATA SEQUENCE LcMESNGGSV WVETcTAGQE NQRWALYGDG SIRPKQNQSQ cLTNGRDSVS DATA SEQUENCE TVINIVScSA GSSGQRWVFT NAGAILNLKN GLAMDVAQAN PALSRIIIYP DATA SEQUENCE ATGNPNQMWL PVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.009 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.805 40.800 0.009 0.000 0.688 2 D N 3.177 123.585 120.400 0.012 0.000 2.668 2 D HA 0.210 4.850 4.640 -0.000 0.000 0.247 2 D C -1.140 175.173 176.300 0.021 0.000 1.268 2 D CA -0.283 53.728 54.000 0.018 0.000 0.842 2 D CB 0.993 41.803 40.800 0.017 0.000 1.399 2 D HN 0.189 nan 8.370 nan 0.000 0.530 3 V N 2.515 122.441 119.914 0.021 0.000 2.529 3 V HA 0.419 4.539 4.120 -0.000 0.000 0.292 3 V C 0.833 176.942 176.094 0.026 0.000 1.028 3 V CA 0.490 62.803 62.300 0.022 0.000 1.074 3 V CB 0.716 32.551 31.823 0.020 0.000 0.958 3 V HN 0.687 nan 8.190 nan 0.000 0.481 4 T N 1.064 115.634 114.554 0.027 0.000 2.956 4 T HA 0.474 4.823 4.350 -0.000 0.000 0.312 4 T C -0.471 174.246 174.700 0.029 0.000 1.151 4 T CA -0.577 61.541 62.100 0.031 0.000 1.024 4 T CB 1.451 70.341 68.868 0.036 0.000 1.140 4 T HN 0.909 nan 8.240 nan 0.000 0.473 5 C N 0.725 120.042 119.300 0.029 0.000 3.246 5 C HA 0.730 5.190 4.460 -0.000 0.000 0.204 5 C C 0.574 175.581 174.990 0.029 0.000 1.879 5 C CA -0.902 58.132 59.018 0.027 0.000 1.318 5 C CB -1.571 26.183 27.740 0.023 0.000 2.288 5 C HN 0.971 nan 8.230 nan 0.000 0.530 6 S N 0.746 116.466 115.700 0.034 0.000 2.580 6 S HA 0.691 5.161 4.470 -0.000 0.000 0.274 6 S C 0.839 175.460 174.600 0.034 0.000 1.329 6 S CA 0.663 58.885 58.200 0.037 0.000 1.036 6 S CB 1.214 64.441 63.200 0.044 0.000 0.919 6 S HN 1.321 nan 8.310 nan 0.000 0.515 7 A N 3.445 126.286 122.820 0.033 0.000 1.999 7 A HA 0.427 4.747 4.320 -0.000 0.000 0.190 7 A C 0.897 178.500 177.584 0.032 0.000 1.737 7 A CA -0.147 51.908 52.037 0.031 0.000 1.257 7 A CB -0.298 18.717 19.000 0.026 0.000 1.401 7 A HN 0.637 nan 8.150 nan 0.000 0.430 8 S N 0.633 116.353 115.700 0.033 0.000 2.661 8 S HA 0.448 4.918 4.470 -0.000 0.000 0.265 8 S C -0.325 174.299 174.600 0.041 0.000 1.225 8 S CA -0.240 57.980 58.200 0.034 0.000 0.986 8 S CB 0.492 63.711 63.200 0.031 0.000 1.008 8 S HN 0.421 nan 8.310 nan 0.000 0.565 9 E N 1.948 122.172 120.200 0.040 0.000 2.518 9 E HA 0.260 4.610 4.350 -0.000 0.000 0.240 9 E C -2.553 174.076 176.600 0.047 0.000 0.996 9 E CA -1.557 54.872 56.400 0.048 0.000 0.768 9 E CB 1.160 30.889 29.700 0.047 0.000 1.329 9 E HN 0.369 nan 8.360 nan 0.000 0.408 10 P HA 0.178 nan 4.420 nan 0.000 0.274 10 P C -0.473 176.864 177.300 0.063 0.000 1.231 10 P CA -0.484 62.647 63.100 0.052 0.000 0.790 10 P CB 0.942 32.675 31.700 0.055 0.000 0.951 11 I N 1.594 122.197 120.570 0.055 0.000 2.418 11 I HA 0.571 4.741 4.170 -0.000 0.000 0.287 11 I C -0.574 175.587 176.117 0.073 0.000 1.008 11 I CA -0.940 60.398 61.300 0.064 0.000 1.104 11 I CB 1.630 39.646 38.000 0.027 0.000 1.264 11 I HN 0.263 nan 8.210 nan 0.000 0.438 12 V N 3.102 123.086 119.914 0.116 0.000 3.167 12 V HA 0.698 4.818 4.120 -0.000 0.000 0.310 12 V C -0.028 176.182 176.094 0.193 0.000 1.207 12 V CA -1.177 61.196 62.300 0.122 0.000 1.059 12 V CB 1.617 33.503 31.823 0.106 0.000 1.079 12 V HN 0.829 nan 8.190 nan 0.000 0.446 13 R N 0.353 120.956 120.500 0.172 0.000 2.577 13 R HA 0.727 5.067 4.340 -0.000 0.000 0.269 13 R C -0.973 175.443 176.300 0.194 0.000 1.084 13 R CA -0.525 55.711 56.100 0.227 0.000 1.163 13 R CB 1.028 31.426 30.300 0.163 0.000 1.100 13 R HN 0.694 nan 8.270 nan 0.000 0.547 14 I N 1.379 122.058 120.570 0.182 0.000 2.468 14 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 14 I C -0.661 175.568 176.117 0.186 0.000 1.039 14 I CA -0.795 60.561 61.300 0.094 0.000 1.074 14 I CB 2.005 39.911 38.000 -0.157 0.000 1.228 14 I HN 0.222 nan 8.210 nan 0.000 0.436 15 V N 6.126 126.171 119.914 0.219 0.000 2.612 15 V HA 0.937 5.056 4.120 -0.000 0.000 0.301 15 V C 0.198 176.464 176.094 0.287 0.000 1.046 15 V CA 0.272 62.707 62.300 0.225 0.000 0.946 15 V CB 1.643 33.537 31.823 0.118 0.000 1.003 15 V HN 0.911 nan 8.190 nan 0.000 0.459 16 G N 4.592 113.495 108.800 0.171 0.000 3.039 16 G HA2 0.335 4.295 3.960 -0.000 0.000 0.202 16 G HA3 0.335 4.295 3.960 -0.000 0.000 0.202 16 G C -0.443 174.314 174.900 -0.240 0.000 1.151 16 G CA -1.053 43.888 45.100 -0.266 0.000 0.836 16 G HN 0.816 nan 8.290 nan 0.000 0.598 17 R N 0.767 120.998 120.500 -0.448 0.000 2.504 17 R HA -0.087 4.253 4.340 -0.000 0.000 0.302 17 R C 0.435 176.700 176.300 -0.058 0.000 0.893 17 R CA 1.508 57.471 56.100 -0.229 0.000 1.138 17 R CB -0.887 29.266 30.300 -0.244 0.000 0.880 17 R HN 0.683 nan 8.270 nan 0.000 0.415 18 N N 2.437 121.132 118.700 -0.008 0.000 2.708 18 N HA -0.257 4.483 4.740 -0.000 0.000 0.251 18 N C 0.606 176.256 175.510 0.232 0.000 1.123 18 N CA 0.419 53.500 53.050 0.052 0.000 0.739 18 N CB -0.754 37.723 38.487 -0.015 0.000 1.113 18 N HN 0.992 nan 8.380 nan 0.000 0.561 19 G N -1.268 107.693 108.800 0.268 0.000 2.176 19 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.253 19 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.253 19 G C 0.177 175.127 174.900 0.083 0.000 0.979 19 G CA 0.587 45.784 45.100 0.161 0.000 0.641 19 G HN 0.335 nan 8.290 nan 0.000 0.530 20 M N 1.195 120.844 119.600 0.082 0.000 2.283 20 M HA 0.534 5.014 4.480 -0.000 0.000 0.314 20 M C 1.157 177.559 176.300 0.171 0.000 1.153 20 M CA 0.426 55.782 55.300 0.092 0.000 1.084 20 M CB 1.109 33.747 32.600 0.063 0.000 1.468 20 M HN 0.411 nan 8.290 nan 0.000 0.474 21 T N -1.443 113.236 114.554 0.207 0.000 2.950 21 T HA 0.574 4.924 4.350 -0.000 0.000 0.288 21 T C -0.332 174.529 174.700 0.268 0.000 1.035 21 T CA -1.037 61.213 62.100 0.250 0.000 1.028 21 T CB 1.050 70.054 68.868 0.227 0.000 1.109 21 T HN 0.365 nan 8.240 nan 0.000 0.514 22 V N 2.904 122.929 119.914 0.184 0.000 2.479 22 V HA 0.309 4.429 4.120 -0.000 0.000 0.281 22 V C 0.268 176.553 176.094 0.319 0.000 1.031 22 V CA 0.083 62.405 62.300 0.038 0.000 1.038 22 V CB 0.386 31.921 31.823 -0.481 0.000 0.981 22 V HN 0.993 nan 8.190 nan 0.000 0.478 23 D N 4.151 124.714 120.400 0.272 0.000 2.863 23 D HA 0.259 4.899 4.640 -0.000 0.000 0.245 23 D C -0.849 175.527 176.300 0.126 0.000 1.211 23 D CA -0.443 53.704 54.000 0.245 0.000 0.888 23 D CB 2.547 43.473 40.800 0.210 0.000 1.483 23 D HN 0.256 nan 8.370 nan 0.000 0.533 24 V N 4.936 124.872 119.914 0.038 0.000 2.415 24 V HA 0.156 4.276 4.120 -0.000 0.000 0.267 24 V C 1.239 177.167 176.094 -0.277 0.000 1.042 24 V CA -0.300 61.900 62.300 -0.166 0.000 1.000 24 V CB 0.347 31.858 31.823 -0.518 0.000 1.015 24 V HN 0.465 nan 8.190 nan 0.000 0.478 25 R N 4.565 124.927 120.500 -0.229 0.000 2.523 25 R HA -0.069 4.271 4.340 -0.000 0.000 0.281 25 R C 0.447 176.559 176.300 -0.313 0.000 0.969 25 R CA 0.430 56.359 56.100 -0.284 0.000 1.093 25 R CB -0.082 30.089 30.300 -0.216 0.000 0.917 25 R HN 0.856 nan 8.270 nan 0.000 0.408 26 D N 2.931 123.119 120.400 -0.353 0.000 2.882 26 D HA -0.239 4.401 4.640 -0.000 0.000 0.229 26 D C -0.417 175.748 176.300 -0.225 0.000 1.167 26 D CA 1.725 55.558 54.000 -0.278 0.000 0.759 26 D CB -0.820 39.854 40.800 -0.211 0.000 1.088 26 D HN 0.853 nan 8.370 nan 0.000 0.425 27 D N -0.690 119.550 120.400 -0.267 0.000 2.911 27 D HA -0.207 4.433 4.640 -0.000 0.000 0.227 27 D C -0.231 175.931 176.300 -0.231 0.000 1.164 27 D CA 1.306 55.184 54.000 -0.202 0.000 0.782 27 D CB -0.538 40.245 40.800 -0.027 0.000 1.094 27 D HN 0.467 nan 8.370 nan 0.000 0.425 28 D N -0.434 119.749 120.400 -0.361 0.000 2.359 28 D HA 0.173 4.812 4.640 -0.000 0.000 0.230 28 D C 0.417 176.461 176.300 -0.428 0.000 1.118 28 D CA -0.441 53.410 54.000 -0.249 0.000 0.844 28 D CB -0.000 40.694 40.800 -0.177 0.000 1.059 28 D HN -0.038 nan 8.370 nan 0.000 0.493 29 F N 1.514 121.422 119.950 -0.070 0.000 2.660 29 F HA 0.195 4.722 4.527 -0.000 0.000 0.302 29 F C 1.213 176.969 175.800 -0.075 0.000 1.103 29 F CA -0.398 57.561 58.000 -0.068 0.000 1.340 29 F CB 0.058 39.008 39.000 -0.083 0.000 1.048 29 F HN 0.202 nan 8.300 nan 0.000 0.551 30 Q N 1.172 120.978 119.800 0.009 0.000 2.330 30 Q HA 0.004 4.344 4.340 -0.000 0.000 0.279 30 Q C -0.162 175.788 176.000 -0.083 0.000 1.024 30 Q CA 0.162 55.944 55.803 -0.036 0.000 0.900 30 Q CB 0.259 28.974 28.738 -0.038 0.000 1.221 30 Q HN 0.072 nan 8.270 nan 0.000 0.396 31 D N 1.910 122.184 120.400 -0.209 0.000 2.583 31 D HA 0.083 4.723 4.640 -0.000 0.000 0.232 31 D C 1.037 177.281 176.300 -0.094 0.000 1.128 31 D CA 1.713 55.449 54.000 -0.440 0.000 0.859 31 D CB 0.591 40.749 40.800 -1.070 0.000 1.169 31 D HN 0.803 nan 8.370 nan 0.000 0.481 32 G N 2.247 111.169 108.800 0.204 0.000 2.213 32 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.236 32 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.236 32 G C 0.578 175.619 174.900 0.235 0.000 0.991 32 G CA 0.159 45.480 45.100 0.368 0.000 0.629 32 G HN 0.647 nan 8.290 nan 0.000 0.517 33 N N 1.217 119.976 118.700 0.098 0.000 2.479 33 N HA 0.382 5.122 4.740 -0.000 0.000 0.257 33 N C 0.538 176.067 175.510 0.033 0.000 1.232 33 N CA 0.315 53.367 53.050 0.004 0.000 0.920 33 N CB 0.278 38.718 38.487 -0.079 0.000 1.105 33 N HN 0.564 nan 8.380 nan 0.000 0.444 34 Q N 1.251 121.014 119.800 -0.061 0.000 2.340 34 Q HA 0.271 4.611 4.340 -0.000 0.000 0.249 34 Q C -0.241 175.751 176.000 -0.013 0.000 0.957 34 Q CA -0.271 55.507 55.803 -0.041 0.000 0.882 34 Q CB 1.015 29.636 28.738 -0.194 0.000 1.235 34 Q HN 0.511 nan 8.270 nan 0.000 0.439 35 I N 2.226 122.821 120.570 0.041 0.000 2.428 35 I HA 0.197 4.367 4.170 -0.000 0.000 0.296 35 I C 0.247 176.378 176.117 0.023 0.000 0.985 35 I CA -0.074 61.245 61.300 0.032 0.000 1.260 35 I CB 1.101 39.100 38.000 -0.002 0.000 1.389 35 I HN 0.739 nan 8.210 nan 0.000 0.484 36 Q N 4.379 124.208 119.800 0.048 0.000 2.687 36 Q HA 0.647 4.987 4.340 -0.000 0.000 0.305 36 Q C -1.808 174.299 176.000 0.177 0.000 1.006 36 Q CA -0.979 54.886 55.803 0.102 0.000 0.763 36 Q CB 2.234 31.038 28.738 0.110 0.000 1.506 36 Q HN 0.329 nan 8.270 nan 0.000 0.459 37 L N 1.675 123.038 121.223 0.234 0.000 2.275 37 L HA 0.590 4.930 4.340 -0.000 0.000 0.288 37 L C -1.560 175.530 176.870 0.366 0.000 1.046 37 L CA 0.132 55.133 54.840 0.268 0.000 0.805 37 L CB 1.014 43.196 42.059 0.204 0.000 1.193 37 L HN 0.688 nan 8.230 nan 0.000 0.426 38 W N 6.928 128.282 121.300 0.089 0.000 3.372 38 W HA 0.325 4.984 4.660 -0.000 0.000 0.315 38 W C -2.735 173.828 176.519 0.072 0.000 1.223 38 W CA -1.742 55.643 57.345 0.067 0.000 1.202 38 W CB 2.237 31.730 29.460 0.056 0.000 1.367 38 W HN 0.326 nan 8.180 nan 0.000 0.531 39 P HA -0.059 nan 4.420 nan 0.000 0.266 39 P C -0.103 177.255 177.300 0.097 0.000 1.195 39 P CA 0.723 63.746 63.100 -0.129 0.000 0.768 39 P CB 0.775 32.306 31.700 -0.282 0.000 0.838 40 S N 2.267 118.026 115.700 0.098 0.000 2.549 40 S HA 0.022 4.492 4.470 -0.000 0.000 0.286 40 S C 0.941 175.615 174.600 0.123 0.000 1.314 40 S CA -0.025 58.254 58.200 0.132 0.000 1.062 40 S CB -0.088 63.167 63.200 0.091 0.000 0.865 40 S HN 0.283 nan 8.310 nan 0.000 0.498 41 K N 2.389 122.876 120.400 0.145 0.000 2.404 41 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 41 K C 0.419 177.065 176.600 0.078 0.000 1.023 41 K CA 0.269 56.628 56.287 0.120 0.000 1.094 41 K CB 0.086 32.665 32.500 0.131 0.000 0.841 41 K HN 0.714 nan 8.250 nan 0.000 0.523 42 S N 2.117 117.859 115.700 0.071 0.000 3.559 42 S HA -0.183 4.287 4.470 -0.000 0.000 0.369 42 S C -0.336 174.289 174.600 0.041 0.000 0.987 42 S CA 1.196 59.426 58.200 0.050 0.000 1.187 42 S CB -1.571 61.651 63.200 0.038 0.000 0.914 42 S HN 0.687 nan 8.310 nan 0.000 0.480 43 N N -0.563 118.164 118.700 0.044 0.000 3.229 43 N HA 0.498 5.238 4.740 -0.000 0.000 0.315 43 N C -0.326 175.197 175.510 0.023 0.000 1.520 43 N CA -1.280 51.788 53.050 0.030 0.000 0.769 43 N CB 0.036 38.542 38.487 0.031 0.000 1.766 43 N HN -0.075 nan 8.380 nan 0.000 0.618 44 N N -0.836 117.870 118.700 0.010 0.000 2.314 44 N HA 0.138 4.878 4.740 -0.000 0.000 0.200 44 N C -1.195 174.307 175.510 -0.014 0.000 1.135 44 N CA -0.126 52.922 53.050 -0.003 0.000 0.835 44 N CB -0.246 38.235 38.487 -0.010 0.000 0.989 44 N HN 0.448 nan 8.380 nan 0.000 0.478 45 D N 1.099 121.499 120.400 0.000 0.000 2.487 45 D HA -0.031 4.609 4.640 -0.000 0.000 0.243 45 D C -1.065 175.224 176.300 -0.019 0.000 1.154 45 D CA -1.191 52.809 54.000 -0.001 0.000 0.876 45 D CB 0.931 41.743 40.800 0.021 0.000 1.161 45 D HN 0.188 nan 8.370 nan 0.000 0.478 46 P HA -0.175 nan 4.420 nan 0.000 0.220 46 P C 0.727 177.987 177.300 -0.068 0.000 1.148 46 P CA 0.957 63.992 63.100 -0.108 0.000 0.803 46 P CB 0.035 31.602 31.700 -0.222 0.000 0.782 47 N N -0.430 118.341 118.700 0.118 0.000 2.573 47 N HA -0.138 4.602 4.740 -0.000 0.000 0.187 47 N C 1.548 177.012 175.510 -0.076 0.000 1.107 47 N CA 0.424 53.511 53.050 0.062 0.000 0.918 47 N CB -0.385 38.091 38.487 -0.017 0.000 0.966 47 N HN 0.213 nan 8.380 nan 0.000 0.448 48 Q N -0.540 119.230 119.800 -0.049 0.000 2.171 48 Q HA 0.230 4.570 4.340 -0.000 0.000 0.218 48 Q C -0.994 175.029 176.000 0.040 0.000 0.822 48 Q CA -0.352 55.508 55.803 0.095 0.000 0.987 48 Q CB 0.860 29.685 28.738 0.144 0.000 1.144 48 Q HN 0.249 nan 8.270 nan 0.000 0.494 49 L N 0.403 121.481 121.223 -0.241 0.000 2.322 49 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 49 L C -1.238 175.335 176.870 -0.495 0.000 1.014 49 L CA -0.271 54.457 54.840 -0.187 0.000 0.815 49 L CB 0.736 42.722 42.059 -0.122 0.000 1.247 49 L HN 0.066 nan 8.230 nan 0.000 0.421 50 W N 1.991 123.298 121.300 0.012 0.000 2.683 50 W HA 0.523 5.183 4.660 -0.000 0.000 0.329 50 W C -0.116 176.404 176.519 0.002 0.000 1.037 50 W CA -0.585 56.759 57.345 -0.001 0.000 1.232 50 W CB 1.758 31.194 29.460 -0.040 0.000 1.390 50 W HN 0.321 nan 8.180 nan 0.000 0.465 51 T N 4.479 119.142 114.554 0.182 0.000 2.729 51 T HA 0.269 4.619 4.350 -0.000 0.000 0.296 51 T C -0.114 174.674 174.700 0.148 0.000 0.928 51 T CA -0.359 61.815 62.100 0.125 0.000 1.045 51 T CB 0.141 69.050 68.868 0.069 0.000 0.902 51 T HN 0.035 nan 8.240 nan 0.000 0.500 52 I N 5.035 125.679 120.570 0.123 0.000 2.311 52 I HA 0.135 4.305 4.170 -0.000 0.000 0.297 52 I C 0.918 177.093 176.117 0.096 0.000 1.131 52 I CA -0.062 61.303 61.300 0.109 0.000 1.289 52 I CB -0.285 37.770 38.000 0.092 0.000 1.446 52 I HN 0.339 nan 8.210 nan 0.000 0.524 53 K N 5.641 126.103 120.400 0.104 0.000 2.098 53 K HA 0.285 4.605 4.320 -0.000 0.000 0.257 53 K C 1.003 177.652 176.600 0.083 0.000 0.999 53 K CA -0.742 55.597 56.287 0.088 0.000 0.924 53 K CB 1.380 33.935 32.500 0.091 0.000 1.028 53 K HN 0.350 nan 8.250 nan 0.000 0.466 54 K N 1.096 121.537 120.400 0.068 0.000 2.103 54 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 54 K C 1.072 177.711 176.600 0.064 0.000 1.048 54 K CA 1.879 58.203 56.287 0.062 0.000 0.930 54 K CB -0.073 32.457 32.500 0.050 0.000 0.716 54 K HN 0.634 nan 8.250 nan 0.000 0.444 55 D N -0.533 119.906 120.400 0.065 0.000 2.352 55 D HA -0.016 4.624 4.640 -0.000 0.000 0.232 55 D C 1.054 177.398 176.300 0.073 0.000 1.055 55 D CA 0.841 54.878 54.000 0.061 0.000 0.891 55 D CB -0.012 40.822 40.800 0.056 0.000 0.897 55 D HN 0.314 nan 8.370 nan 0.000 0.529 56 G N -0.083 108.772 108.800 0.092 0.000 2.176 56 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 56 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 56 G C 0.491 175.490 174.900 0.166 0.000 0.979 56 G CA 0.565 45.734 45.100 0.115 0.000 0.641 56 G HN 0.801 nan 8.290 nan 0.000 0.530 57 T N -0.965 113.686 114.554 0.162 0.000 2.899 57 T HA 0.721 5.071 4.350 -0.000 0.000 0.284 57 T C 0.204 175.037 174.700 0.222 0.000 1.004 57 T CA -0.620 61.613 62.100 0.223 0.000 1.043 57 T CB 2.191 71.167 68.868 0.180 0.000 1.013 57 T HN 0.548 nan 8.240 nan 0.000 0.518 58 I N 1.958 122.680 120.570 0.252 0.000 2.411 58 I HA 0.392 4.562 4.170 -0.000 0.000 0.284 58 I C 0.185 176.531 176.117 0.380 0.000 1.012 58 I CA -0.870 60.557 61.300 0.211 0.000 1.119 58 I CB 1.409 39.386 38.000 -0.038 0.000 1.261 58 I HN 0.539 nan 8.210 nan 0.000 0.448 59 R N 3.646 124.362 120.500 0.359 0.000 2.589 59 R HA 0.630 4.970 4.340 -0.000 0.000 0.293 59 R C -0.621 175.715 176.300 0.060 0.000 0.963 59 R CA -0.746 55.520 56.100 0.277 0.000 0.905 59 R CB 2.448 32.831 30.300 0.139 0.000 1.144 59 R HN 0.492 nan 8.270 nan 0.000 0.459 60 S N 1.576 117.167 115.700 -0.182 0.000 2.605 60 S HA 0.177 4.647 4.470 -0.000 0.000 0.308 60 S C -0.094 174.354 174.600 -0.253 0.000 1.113 60 S CA -0.496 57.385 58.200 -0.531 0.000 1.049 60 S CB 0.581 63.011 63.200 -1.283 0.000 1.001 60 S HN 0.789 nan 8.310 nan 0.000 0.480 61 N N 3.099 121.585 118.700 -0.356 0.000 2.708 61 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 61 N C 0.839 176.163 175.510 -0.311 0.000 1.097 61 N CA 2.204 54.962 53.050 -0.487 0.000 0.710 61 N CB -1.242 36.531 38.487 -1.190 0.000 1.032 61 N HN 1.531 nan 8.380 nan 0.000 0.551 62 G N -3.424 105.281 108.800 -0.158 0.000 2.225 62 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 62 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 62 G C 0.270 175.169 174.900 -0.002 0.000 0.988 62 G CA 0.492 45.547 45.100 -0.075 0.000 0.625 62 G HN 0.638 nan 8.290 nan 0.000 0.527 63 S N -0.755 114.962 115.700 0.030 0.000 2.687 63 S HA 0.631 5.101 4.470 -0.000 0.000 0.283 63 S C 0.282 175.004 174.600 0.204 0.000 1.170 63 S CA -0.148 58.131 58.200 0.131 0.000 1.008 63 S CB 1.701 65.015 63.200 0.190 0.000 1.026 63 S HN 0.581 nan 8.310 nan 0.000 0.541 64 c N 2.345 121.100 118.600 0.260 0.000 2.350 64 c HA 0.467 5.037 4.570 -0.000 0.000 0.348 64 c C 0.238 174.555 174.090 0.378 0.000 1.260 64 c CA -0.751 55.767 56.329 0.314 0.000 1.966 64 c CB -0.004 42.670 42.510 0.274 0.000 2.380 64 c HN 0.771 nan 8.230 nan 0.000 0.535 65 L N 4.640 126.101 121.223 0.397 0.000 2.500 65 L HA 0.294 4.634 4.340 -0.000 0.000 0.272 65 L C 0.185 177.298 176.870 0.405 0.000 1.149 65 L CA 1.572 56.557 54.840 0.241 0.000 0.897 65 L CB 0.149 42.066 42.059 -0.237 0.000 1.178 65 L HN 0.805 nan 8.230 nan 0.000 0.473 66 T N 3.241 118.005 114.554 0.349 0.000 2.881 66 T HA 0.258 4.607 4.350 -0.000 0.000 0.290 66 T C -0.241 174.606 174.700 0.245 0.000 1.000 66 T CA -0.494 61.793 62.100 0.312 0.000 0.978 66 T CB 1.402 70.392 68.868 0.204 0.000 0.997 66 T HN 0.673 nan 8.240 nan 0.000 0.443 67 T N 1.547 116.192 114.554 0.151 0.000 2.907 67 T HA 0.185 4.535 4.350 -0.000 0.000 0.298 67 T C 0.871 175.453 174.700 -0.198 0.000 1.017 67 T CA -0.284 61.819 62.100 0.004 0.000 1.118 67 T CB 0.209 68.974 68.868 -0.172 0.000 0.948 67 T HN 0.630 nan 8.240 nan 0.000 0.531 68 Y N 4.283 124.364 120.300 -0.365 0.000 2.293 68 Y HA 0.292 4.842 4.550 -0.000 0.000 0.291 68 Y C 1.089 176.674 175.900 -0.526 0.000 1.137 68 Y CA 1.591 59.385 58.100 -0.510 0.000 1.202 68 Y CB -0.165 37.746 38.460 -0.915 0.000 0.990 68 Y HN 0.833 nan 8.280 nan 0.000 0.537 69 G N -2.498 105.957 108.800 -0.575 0.000 2.664 69 G HA2 0.228 4.188 3.960 -0.000 0.000 0.303 69 G HA3 0.228 4.188 3.960 -0.000 0.000 0.303 69 G C -1.554 172.700 174.900 -1.077 0.000 1.243 69 G CA -0.506 44.075 45.100 -0.865 0.000 0.826 69 G HN 0.025 nan 8.290 nan 0.000 0.498 70 Y N 0.270 120.512 120.300 -0.096 0.000 2.716 70 Y HA 0.516 5.066 4.550 -0.000 0.000 0.260 70 Y C 0.592 176.463 175.900 -0.048 0.000 1.141 70 Y CA -0.550 57.500 58.100 -0.084 0.000 1.168 70 Y CB 1.048 39.449 38.460 -0.099 0.000 1.189 70 Y HN 0.267 nan 8.280 nan 0.000 0.549 71 T N 0.974 115.536 114.554 0.012 0.000 2.861 71 T HA 0.672 5.022 4.350 -0.000 0.000 0.287 71 T C 0.029 174.734 174.700 0.009 0.000 1.003 71 T CA -0.814 61.301 62.100 0.026 0.000 0.977 71 T CB 1.583 70.472 68.868 0.035 0.000 0.996 71 T HN 0.271 nan 8.240 nan 0.000 0.448 72 A N 1.413 124.241 122.820 0.014 0.000 2.546 72 A HA 0.514 4.834 4.320 -0.000 0.000 0.243 72 A C 1.534 179.129 177.584 0.017 0.000 1.063 72 A CA 0.743 52.788 52.037 0.012 0.000 0.757 72 A CB -0.876 18.131 19.000 0.010 0.000 0.991 72 A HN 1.693 nan 8.150 nan 0.000 0.503 73 G N 0.712 109.525 108.800 0.022 0.000 2.238 73 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 73 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 73 G C 0.500 175.421 174.900 0.036 0.000 0.996 73 G CA 0.375 45.493 45.100 0.030 0.000 0.632 73 G HN 2.253 nan 8.290 nan 0.000 0.503 74 V N 0.170 120.094 119.914 0.017 0.000 2.881 74 V HA 0.738 4.858 4.120 -0.000 0.000 0.303 74 V C 0.712 176.805 176.094 -0.002 0.000 1.070 74 V CA -0.891 61.397 62.300 -0.019 0.000 1.074 74 V CB 0.449 32.269 31.823 -0.004 0.000 1.012 74 V HN 1.103 nan 8.190 nan 0.000 0.482 75 Y N 2.166 122.443 120.300 -0.037 0.000 2.298 75 Y HA 0.752 5.302 4.550 -0.000 0.000 0.329 75 Y C -0.018 175.918 175.900 0.059 0.000 1.293 75 Y CA -1.297 56.795 58.100 -0.012 0.000 1.388 75 Y CB 0.465 38.884 38.460 -0.068 0.000 1.309 75 Y HN 0.484 nan 8.280 nan 0.000 0.544 76 V N 4.613 124.682 119.914 0.258 0.000 2.547 76 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 76 V C 0.220 176.480 176.094 0.276 0.000 1.040 76 V CA -0.785 61.628 62.300 0.188 0.000 0.913 76 V CB 1.134 32.991 31.823 0.056 0.000 0.992 76 V HN 0.962 nan 8.190 nan 0.000 0.449 77 M N 3.722 123.487 119.600 0.274 0.000 2.704 77 M HA 0.751 5.231 4.480 -0.000 0.000 0.284 77 M C -1.515 174.955 176.300 0.283 0.000 1.275 77 M CA -0.885 54.599 55.300 0.307 0.000 0.811 77 M CB 2.187 35.053 32.600 0.445 0.000 1.741 77 M HN 0.410 nan 8.290 nan 0.000 0.458 78 I N 1.137 121.865 120.570 0.264 0.000 2.385 78 I HA 0.707 4.877 4.170 -0.000 0.000 0.294 78 I C -1.884 174.431 176.117 0.329 0.000 0.988 78 I CA -0.426 61.037 61.300 0.272 0.000 1.265 78 I CB 1.189 39.276 38.000 0.145 0.000 1.388 78 I HN 0.652 nan 8.210 nan 0.000 0.480 79 F N 5.491 125.539 119.950 0.164 0.000 2.665 79 F HA 0.245 4.772 4.527 -0.000 0.000 0.308 79 F C -0.568 175.303 175.800 0.118 0.000 1.112 79 F CA -0.964 57.113 58.000 0.130 0.000 0.972 79 F CB 1.157 40.225 39.000 0.114 0.000 1.295 79 F HN 0.473 nan 8.300 nan 0.000 0.440 80 D N 3.064 123.497 120.400 0.054 0.000 2.581 80 D HA -0.064 4.576 4.640 -0.000 0.000 0.238 80 D C 1.009 177.480 176.300 0.285 0.000 1.145 80 D CA 0.414 54.486 54.000 0.120 0.000 0.866 80 D CB 0.992 41.797 40.800 0.008 0.000 1.151 80 D HN 0.654 nan 8.370 nan 0.000 0.500 81 c N 3.922 122.636 118.600 0.191 0.000 2.419 81 c HA -0.094 4.476 4.570 -0.000 0.000 0.281 81 c C 2.104 176.277 174.090 0.138 0.000 1.336 81 c CA 0.091 56.523 56.329 0.172 0.000 1.770 81 c CB -0.821 41.767 42.510 0.130 0.000 1.929 81 c HN 0.657 nan 8.230 nan 0.000 0.509 82 N N 0.574 119.346 118.700 0.121 0.000 2.424 82 N HA -0.055 4.685 4.740 -0.000 0.000 0.178 82 N C 1.683 177.257 175.510 0.107 0.000 1.060 82 N CA 1.701 54.806 53.050 0.093 0.000 0.901 82 N CB -0.339 38.187 38.487 0.066 0.000 0.979 82 N HN 0.745 nan 8.380 nan 0.000 0.451 83 T N -2.879 111.778 114.554 0.171 0.000 2.990 83 T HA 0.437 4.787 4.350 -0.000 0.000 0.250 83 T C 0.919 175.727 174.700 0.181 0.000 1.041 83 T CA -0.272 61.941 62.100 0.189 0.000 1.010 83 T CB 0.256 69.269 68.868 0.242 0.000 1.003 83 T HN 0.096 nan 8.240 nan 0.000 0.499 84 A N 1.685 124.623 122.820 0.197 0.000 2.386 84 A HA 0.559 4.879 4.320 -0.000 0.000 0.246 84 A C 0.430 177.966 177.584 -0.081 0.000 1.089 84 A CA -0.457 51.525 52.037 -0.091 0.000 0.790 84 A CB 0.037 19.008 19.000 -0.049 0.000 1.042 84 A HN 0.328 nan 8.150 nan 0.000 0.497 85 V N 2.645 122.468 119.914 -0.153 0.000 2.493 85 V HA -0.013 4.107 4.120 -0.000 0.000 0.292 85 V C 1.866 177.928 176.094 -0.053 0.000 1.016 85 V CA 0.749 63.000 62.300 -0.082 0.000 1.097 85 V CB 0.146 31.933 31.823 -0.060 0.000 0.947 85 V HN 1.061 nan 8.190 nan 0.000 0.479 86 R N 4.383 124.864 120.500 -0.031 0.000 2.096 86 R HA -0.210 4.130 4.340 -0.000 0.000 0.240 86 R C 1.834 178.107 176.300 -0.045 0.000 1.139 86 R CA 2.354 58.442 56.100 -0.021 0.000 0.952 86 R CB -0.130 30.161 30.300 -0.015 0.000 0.854 86 R HN 0.794 nan 8.270 nan 0.000 0.436 87 E N -0.170 119.996 120.200 -0.056 0.000 2.160 87 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 87 E C 1.740 178.272 176.600 -0.112 0.000 0.991 87 E CA 1.518 57.871 56.400 -0.078 0.000 0.810 87 E CB -0.239 29.417 29.700 -0.073 0.000 0.742 87 E HN 0.535 nan 8.360 nan 0.000 0.466 88 A N 0.294 123.071 122.820 -0.071 0.000 2.168 88 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 88 A C 2.102 179.564 177.584 -0.204 0.000 1.152 88 A CA 1.639 53.581 52.037 -0.159 0.000 0.716 88 A CB -0.597 18.308 19.000 -0.159 0.000 0.794 88 A HN 0.352 nan 8.150 nan 0.000 0.465 89 T N -3.163 111.315 114.554 -0.126 0.000 3.069 89 T HA 0.360 4.710 4.350 -0.000 0.000 0.252 89 T C 0.310 174.966 174.700 -0.073 0.000 1.053 89 T CA -0.325 61.781 62.100 0.009 0.000 0.964 89 T CB -0.219 68.709 68.868 0.099 0.000 1.005 89 T HN 0.061 nan 8.240 nan 0.000 0.532 90 I N 1.987 122.367 120.570 -0.316 0.000 2.365 90 I HA 0.502 4.672 4.170 -0.000 0.000 0.291 90 I C -0.741 175.005 176.117 -0.618 0.000 1.004 90 I CA -1.795 59.343 61.300 -0.269 0.000 1.311 90 I CB 0.288 38.190 38.000 -0.164 0.000 1.401 90 I HN 0.343 nan 8.210 nan 0.000 0.491 91 W N 4.196 125.480 121.300 -0.027 0.000 3.033 91 W HA 0.565 5.225 4.660 0.000 0.000 0.336 91 W C -0.514 175.986 176.519 -0.032 0.000 1.173 91 W CA -0.541 56.765 57.345 -0.064 0.000 1.185 91 W CB 1.168 30.557 29.460 -0.118 0.000 1.425 91 W HN 0.307 nan 8.180 nan 0.000 0.536 92 Q N 2.115 122.026 119.800 0.185 0.000 2.330 92 Q HA 0.534 4.874 4.340 -0.000 0.000 0.269 92 Q C -0.784 175.257 176.000 0.069 0.000 1.022 92 Q CA -0.730 55.175 55.803 0.170 0.000 0.796 92 Q CB 2.248 31.148 28.738 0.270 0.000 1.271 92 Q HN 0.378 nan 8.270 nan 0.000 0.450 93 I N 2.836 123.495 120.570 0.148 0.000 2.304 93 I HA 0.276 4.445 4.170 -0.000 0.000 0.291 93 I C -0.602 175.700 176.117 0.309 0.000 1.018 93 I CA -0.633 60.735 61.300 0.114 0.000 1.260 93 I CB 0.443 38.501 38.000 0.098 0.000 1.390 93 I HN 0.382 nan 8.210 nan 0.000 0.475 94 W N 4.046 125.414 121.300 0.112 0.000 2.375 94 W HA 0.349 5.009 4.660 -0.000 0.000 0.336 94 W C 1.461 178.043 176.519 0.105 0.000 1.160 94 W CA -1.151 56.257 57.345 0.104 0.000 1.266 94 W CB 0.475 30.000 29.460 0.109 0.000 1.195 94 W HN 0.606 nan 8.180 nan 0.000 0.599 95 G N 1.416 110.410 108.800 0.324 0.000 2.462 95 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 95 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 95 G C 0.807 175.841 174.900 0.223 0.000 1.121 95 G CA 0.985 46.216 45.100 0.218 0.000 0.758 95 G HN 0.538 nan 8.290 nan 0.000 0.559 96 N N -0.526 118.337 118.700 0.271 0.000 2.313 96 N HA 0.346 5.086 4.740 -0.000 0.000 0.207 96 N C 1.345 176.999 175.510 0.241 0.000 1.141 96 N CA 0.615 53.809 53.050 0.240 0.000 0.830 96 N CB 0.359 38.979 38.487 0.222 0.000 1.008 96 N HN 0.342 nan 8.380 nan 0.000 0.481 97 G N -0.760 108.191 108.800 0.251 0.000 2.232 97 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.226 97 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.226 97 G C 0.279 175.303 174.900 0.207 0.000 0.996 97 G CA 0.247 45.471 45.100 0.207 0.000 0.626 97 G HN 0.791 nan 8.290 nan 0.000 0.509 98 T N -0.107 114.557 114.554 0.183 0.000 2.910 98 T HA 0.679 5.029 4.350 -0.000 0.000 0.293 98 T C 0.152 174.748 174.700 -0.173 0.000 1.015 98 T CA -0.467 61.648 62.100 0.025 0.000 1.094 98 T CB 1.228 70.020 68.868 -0.126 0.000 0.968 98 T HN 0.600 nan 8.240 nan 0.000 0.521 99 I N 3.948 124.440 120.570 -0.129 0.000 2.410 99 I HA 0.472 4.642 4.170 -0.000 0.000 0.286 99 I C -0.340 175.692 176.117 -0.141 0.000 1.009 99 I CA -0.957 60.223 61.300 -0.199 0.000 1.111 99 I CB 1.595 39.440 38.000 -0.259 0.000 1.262 99 I HN 0.670 nan 8.210 nan 0.000 0.443 100 I N 5.690 126.119 120.570 -0.234 0.000 2.493 100 I HA 0.364 4.534 4.170 -0.000 0.000 0.298 100 I C -0.419 175.696 176.117 -0.004 0.000 0.998 100 I CA -0.544 60.671 61.300 -0.142 0.000 1.137 100 I CB 1.873 39.620 38.000 -0.422 0.000 1.310 100 I HN 0.550 nan 8.210 nan 0.000 0.445 101 N N 7.772 126.367 118.700 -0.176 0.000 2.462 101 N HA 0.394 5.134 4.740 -0.000 0.000 0.242 101 N C -2.195 173.157 175.510 -0.262 0.000 1.010 101 N CA -1.925 50.782 53.050 -0.570 0.000 0.939 101 N CB 1.484 39.419 38.487 -0.920 0.000 1.127 101 N HN 0.250 nan 8.380 nan 0.000 0.509 102 P HA -0.194 nan 4.420 nan 0.000 0.214 102 P C 1.196 178.454 177.300 -0.070 0.000 1.163 102 P CA 1.040 64.097 63.100 -0.072 0.000 0.889 102 P CB 0.234 31.909 31.700 -0.041 0.000 0.790 103 R N 0.527 120.969 120.500 -0.097 0.000 2.083 103 R HA -0.128 4.211 4.340 -0.000 0.000 0.237 103 R C 2.263 178.552 176.300 -0.019 0.000 1.137 103 R CA 2.577 58.633 56.100 -0.072 0.000 0.951 103 R CB -1.563 28.689 30.300 -0.081 0.000 0.851 103 R HN 0.269 nan 8.270 nan 0.000 0.434 104 S N -0.771 114.961 115.700 0.053 0.000 2.496 104 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 104 S C 0.758 175.371 174.600 0.022 0.000 0.996 104 S CA 0.530 58.795 58.200 0.109 0.000 0.927 104 S CB -0.487 62.774 63.200 0.101 0.000 0.774 104 S HN 0.625 nan 8.310 nan 0.000 0.524 105 N N 0.284 118.976 118.700 -0.013 0.000 2.725 105 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 105 N C -0.956 174.549 175.510 -0.008 0.000 1.103 105 N CA 0.386 53.436 53.050 -0.001 0.000 0.707 105 N CB -1.068 37.430 38.487 0.019 0.000 1.043 105 N HN 0.518 nan 8.380 nan 0.000 0.553 106 L N 0.254 121.461 121.223 -0.028 0.000 2.303 106 L HA 0.778 5.117 4.340 -0.000 0.000 0.266 106 L C 0.394 177.258 176.870 -0.009 0.000 1.011 106 L CA -1.114 53.715 54.840 -0.018 0.000 0.818 106 L CB 1.864 43.918 42.059 -0.008 0.000 1.326 106 L HN -0.059 nan 8.230 nan 0.000 0.435 107 V N -0.318 119.604 119.914 0.013 0.000 2.864 107 V HA 0.515 4.635 4.120 -0.000 0.000 0.314 107 V C -0.463 175.708 176.094 0.129 0.000 1.073 107 V CA -1.097 61.233 62.300 0.050 0.000 0.956 107 V CB 1.936 33.717 31.823 -0.070 0.000 1.023 107 V HN 0.575 nan 8.190 nan 0.000 0.435 108 L N 3.510 124.811 121.223 0.131 0.000 2.540 108 L HA 0.624 4.964 4.340 -0.000 0.000 0.276 108 L C 0.318 177.343 176.870 0.259 0.000 1.212 108 L CA 1.438 56.268 54.840 -0.017 0.000 0.893 108 L CB -0.074 41.646 42.059 -0.565 0.000 1.138 108 L HN 1.325 nan 8.230 nan 0.000 0.491 109 A N 4.320 127.287 122.820 0.246 0.000 2.572 109 A HA 0.886 5.206 4.320 -0.000 0.000 0.295 109 A C -1.155 176.601 177.584 0.287 0.000 1.072 109 A CA -0.215 52.002 52.037 0.301 0.000 0.691 109 A CB 1.453 20.530 19.000 0.129 0.000 1.291 109 A HN 1.145 nan 8.150 nan 0.000 0.404 110 A N 1.034 123.981 122.820 0.211 0.000 2.399 110 A HA 0.552 4.872 4.320 -0.000 0.000 0.327 110 A C 1.019 178.631 177.584 0.048 0.000 1.367 110 A CA 0.251 52.372 52.037 0.140 0.000 0.842 110 A CB -0.233 18.826 19.000 0.098 0.000 1.142 110 A HN 1.887 nan 8.150 nan 0.000 0.495 111 S N 1.089 116.820 115.700 0.052 0.000 2.419 111 S HA -0.019 4.451 4.470 -0.000 0.000 0.235 111 S C 0.899 175.504 174.600 0.008 0.000 1.019 111 S CA 1.441 59.656 58.200 0.024 0.000 0.982 111 S CB -0.140 63.078 63.200 0.029 0.000 0.789 111 S HN 0.539 nan 8.310 nan 0.000 0.490 112 S N -0.696 115.013 115.700 0.015 0.000 2.599 112 S HA 0.689 5.159 4.470 -0.000 0.000 0.294 112 S C 0.372 174.970 174.600 -0.002 0.000 1.094 112 S CA -0.466 57.736 58.200 0.003 0.000 0.931 112 S CB 1.882 65.088 63.200 0.010 0.000 1.093 112 S HN 0.409 nan 8.310 nan 0.000 0.488 113 G N 1.279 110.068 108.800 -0.018 0.000 3.707 113 G HA2 0.375 4.335 3.960 -0.000 0.000 0.286 113 G HA3 0.375 4.335 3.960 -0.000 0.000 0.286 113 G C 0.156 175.042 174.900 -0.023 0.000 1.112 113 G CA -0.321 44.763 45.100 -0.028 0.000 0.861 113 G HN 0.633 nan 8.290 nan 0.000 0.534 114 I N -2.252 118.311 120.570 -0.011 0.000 2.607 114 I HA 0.624 4.794 4.170 -0.000 0.000 0.305 114 I C 0.185 176.292 176.117 -0.017 0.000 0.995 114 I CA -1.443 59.843 61.300 -0.024 0.000 1.148 114 I CB 1.651 39.640 38.000 -0.019 0.000 1.323 114 I HN 0.014 nan 8.210 nan 0.000 0.461 115 K N 3.103 123.453 120.400 -0.083 0.000 2.436 115 K HA 0.429 4.749 4.320 -0.000 0.000 0.275 115 K C 0.739 177.381 176.600 0.071 0.000 0.999 115 K CA 0.382 56.597 56.287 -0.120 0.000 0.980 115 K CB 0.615 32.800 32.500 -0.524 0.000 0.919 115 K HN 1.143 nan 8.250 nan 0.000 0.484 116 G N 1.591 110.587 108.800 0.327 0.000 2.234 116 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.235 116 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.235 116 G C 0.059 175.076 174.900 0.194 0.000 0.997 116 G CA 0.133 45.463 45.100 0.382 0.000 0.623 116 G HN 0.746 nan 8.290 nan 0.000 0.514 117 T N 2.896 117.536 114.554 0.143 0.000 2.866 117 T HA 0.406 4.756 4.350 -0.000 0.000 0.293 117 T C 0.699 175.459 174.700 0.100 0.000 1.005 117 T CA 1.194 63.352 62.100 0.097 0.000 1.162 117 T CB 0.808 69.725 68.868 0.081 0.000 0.968 117 T HN 0.308 nan 8.240 nan 0.000 0.530 118 T N 5.393 119.985 114.554 0.063 0.000 2.832 118 T HA 0.317 4.667 4.350 -0.000 0.000 0.296 118 T C 0.738 175.484 174.700 0.077 0.000 0.968 118 T CA -0.578 61.552 62.100 0.050 0.000 1.107 118 T CB 0.239 69.108 68.868 0.001 0.000 0.916 118 T HN 0.321 nan 8.240 nan 0.000 0.517 119 L N 3.693 124.962 121.223 0.076 0.000 2.436 119 L HA 0.479 4.819 4.340 -0.000 0.000 0.265 119 L C 1.146 178.068 176.870 0.088 0.000 1.168 119 L CA -0.469 54.417 54.840 0.078 0.000 0.815 119 L CB 0.411 42.462 42.059 -0.013 0.000 1.109 119 L HN 0.780 nan 8.230 nan 0.000 0.462 120 T N -1.472 113.135 114.554 0.090 0.000 2.778 120 T HA 0.642 4.992 4.350 -0.000 0.000 0.293 120 T C -0.500 174.252 174.700 0.086 0.000 1.144 120 T CA -0.840 61.317 62.100 0.094 0.000 1.010 120 T CB 1.714 70.633 68.868 0.085 0.000 1.325 120 T HN 0.381 nan 8.240 nan 0.000 0.515 121 V N -0.322 119.637 119.914 0.076 0.000 2.472 121 V HA 0.830 4.950 4.120 -0.000 0.000 0.290 121 V C -0.797 175.323 176.094 0.044 0.000 1.037 121 V CA -0.709 61.638 62.300 0.078 0.000 0.908 121 V CB 1.096 32.952 31.823 0.055 0.000 0.985 121 V HN 0.970 nan 8.190 nan 0.000 0.454 122 Q N 1.425 121.247 119.800 0.036 0.000 2.553 122 Q HA 0.473 4.813 4.340 -0.000 0.000 0.293 122 Q C -0.537 175.456 176.000 -0.012 0.000 1.038 122 Q CA -0.732 55.078 55.803 0.012 0.000 0.777 122 Q CB 2.088 30.833 28.738 0.012 0.000 1.487 122 Q HN 0.833 nan 8.270 nan 0.000 0.426 123 T N 1.577 116.118 114.554 -0.022 0.000 2.928 123 T HA 0.093 4.443 4.350 -0.000 0.000 0.305 123 T C 0.349 174.996 174.700 -0.090 0.000 1.035 123 T CA -0.293 61.783 62.100 -0.040 0.000 1.145 123 T CB -0.030 68.822 68.868 -0.028 0.000 0.963 123 T HN 0.317 nan 8.240 nan 0.000 0.545 124 L N 4.568 125.714 121.223 -0.128 0.000 2.660 124 L HA 0.111 4.450 4.340 -0.000 0.000 0.272 124 L C 0.717 177.343 176.870 -0.406 0.000 1.194 124 L CA 0.506 55.182 54.840 -0.273 0.000 0.945 124 L CB 0.011 41.918 42.059 -0.253 0.000 1.212 124 L HN 0.759 nan 8.230 nan 0.000 0.490 125 D N 2.354 122.480 120.400 -0.456 0.000 2.538 125 D HA 0.009 4.649 4.640 -0.000 0.000 0.241 125 D C 0.170 176.344 176.300 -0.211 0.000 1.297 125 D CA -0.185 53.623 54.000 -0.319 0.000 0.804 125 D CB -0.503 40.231 40.800 -0.109 0.000 1.122 125 D HN 0.509 nan 8.370 nan 0.000 0.519 126 Y N 0.395 120.689 120.300 -0.010 0.000 4.079 126 Y HA -0.278 4.272 4.550 -0.000 0.000 0.223 126 Y C 0.661 176.512 175.900 -0.081 0.000 1.155 126 Y CA 0.740 58.818 58.100 -0.037 0.000 1.805 126 Y CB -2.942 35.489 38.460 -0.049 0.000 1.571 126 Y HN 0.276 nan 8.280 nan 0.000 0.654 127 T N -3.639 110.909 114.554 -0.011 0.000 2.902 127 T HA 0.487 4.837 4.350 -0.000 0.000 0.280 127 T C 1.101 175.744 174.700 -0.095 0.000 0.992 127 T CA -0.758 61.311 62.100 -0.051 0.000 1.015 127 T CB 1.510 70.344 68.868 -0.057 0.000 1.044 127 T HN 0.012 nan 8.240 nan 0.000 0.520 128 L N 1.739 122.895 121.223 -0.111 0.000 2.081 128 L HA 0.095 4.435 4.340 -0.000 0.000 0.212 128 L C 2.704 179.426 176.870 -0.248 0.000 1.080 128 L CA 2.200 56.948 54.840 -0.153 0.000 0.754 128 L CB -1.338 40.645 42.059 -0.126 0.000 0.893 128 L HN 1.047 nan 8.230 nan 0.000 0.433 129 G N -2.058 106.620 108.800 -0.205 0.000 2.625 129 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.214 129 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.214 129 G C 1.268 175.992 174.900 -0.293 0.000 1.132 129 G CA 0.218 45.171 45.100 -0.244 0.000 0.782 129 G HN 0.514 nan 8.290 nan 0.000 0.538 130 Q N -0.302 119.343 119.800 -0.258 0.000 2.194 130 Q HA 0.211 4.551 4.340 -0.000 0.000 0.214 130 Q C 0.827 176.659 176.000 -0.281 0.000 0.838 130 Q CA -0.315 55.399 55.803 -0.148 0.000 0.972 130 Q CB 1.482 30.187 28.738 -0.056 0.000 1.131 130 Q HN 0.281 nan 8.270 nan 0.000 0.498 131 G N 0.485 108.969 108.800 -0.527 0.000 2.322 131 G HA2 0.428 4.388 3.960 -0.000 0.000 0.309 131 G HA3 0.428 4.388 3.960 -0.000 0.000 0.309 131 G C -1.476 173.012 174.900 -0.687 0.000 1.121 131 G CA -0.264 44.605 45.100 -0.385 0.000 0.886 131 G HN 0.069 nan 8.290 nan 0.000 0.447 132 W N 0.999 122.299 121.300 0.001 0.000 3.031 132 W HA 0.618 5.278 4.660 -0.000 0.000 0.337 132 W C -0.956 175.570 176.519 0.012 0.000 1.187 132 W CA -1.004 56.331 57.345 -0.018 0.000 1.166 132 W CB 2.448 31.855 29.460 -0.088 0.000 1.437 132 W HN 0.455 nan 8.180 nan 0.000 0.551 133 L N 2.521 123.901 121.223 0.261 0.000 2.441 133 L HA 0.836 5.176 4.340 -0.000 0.000 0.270 133 L C -0.674 176.281 176.870 0.140 0.000 0.973 133 L CA -0.711 54.230 54.840 0.168 0.000 0.842 133 L CB 1.231 43.364 42.059 0.124 0.000 1.239 133 L HN 0.530 nan 8.230 nan 0.000 0.406 134 A N 3.619 126.505 122.820 0.111 0.000 2.309 134 A HA 0.856 5.176 4.320 -0.000 0.000 0.290 134 A C 0.310 177.946 177.584 0.087 0.000 1.206 134 A CA 0.497 52.586 52.037 0.086 0.000 0.850 134 A CB -0.155 18.883 19.000 0.064 0.000 1.118 134 A HN 1.332 nan 8.150 nan 0.000 0.523 135 G N 1.530 110.384 108.800 0.090 0.000 2.384 135 G HA2 0.278 4.238 3.960 -0.000 0.000 0.300 135 G HA3 0.278 4.238 3.960 -0.000 0.000 0.300 135 G C -0.167 174.778 174.900 0.075 0.000 1.582 135 G CA -0.694 44.452 45.100 0.076 0.000 0.875 135 G HN 0.389 nan 8.290 nan 0.000 0.628 136 N N -0.118 118.620 118.700 0.063 0.000 2.396 136 N HA -0.022 4.718 4.740 -0.000 0.000 0.180 136 N C 0.332 175.869 175.510 0.045 0.000 1.028 136 N CA 0.605 53.690 53.050 0.059 0.000 0.893 136 N CB 0.294 38.810 38.487 0.048 0.000 0.967 136 N HN 0.569 nan 8.380 nan 0.000 0.440 137 D N 0.537 120.958 120.400 0.034 0.000 2.483 137 D HA 0.040 4.680 4.640 -0.000 0.000 0.220 137 D C 0.948 177.253 176.300 0.009 0.000 1.173 137 D CA -0.040 53.970 54.000 0.017 0.000 0.964 137 D CB 0.182 40.988 40.800 0.009 0.000 1.046 137 D HN 0.183 nan 8.370 nan 0.000 0.517 138 T N 0.082 114.643 114.554 0.011 0.000 3.118 138 T HA 0.213 4.563 4.350 -0.000 0.000 0.260 138 T C 0.972 175.636 174.700 -0.059 0.000 1.139 138 T CA -0.050 62.051 62.100 0.000 0.000 1.085 138 T CB 0.074 68.961 68.868 0.031 0.000 0.934 138 T HN 0.293 nan 8.240 nan 0.000 0.518 139 A N 3.229 126.009 122.820 -0.068 0.000 2.407 139 A HA 0.578 4.898 4.320 -0.000 0.000 0.248 139 A C -1.979 175.497 177.584 -0.179 0.000 1.082 139 A CA -1.606 50.360 52.037 -0.119 0.000 0.785 139 A CB 0.013 18.969 19.000 -0.074 0.000 1.020 139 A HN 0.324 nan 8.150 nan 0.000 0.489 140 P HA 0.240 nan 4.420 nan 0.000 0.272 140 P C -0.710 176.509 177.300 -0.135 0.000 1.230 140 P CA -0.346 62.555 63.100 -0.332 0.000 0.788 140 P CB 0.439 31.773 31.700 -0.611 0.000 0.949 141 R N 1.475 121.930 120.500 -0.076 0.000 2.248 141 R HA 0.243 4.583 4.340 -0.000 0.000 0.328 141 R C 0.114 176.415 176.300 0.002 0.000 1.067 141 R CA -0.158 55.922 56.100 -0.035 0.000 0.924 141 R CB -0.663 29.613 30.300 -0.040 0.000 1.013 141 R HN 0.373 nan 8.270 nan 0.000 0.454 142 E N 1.369 121.571 120.200 0.003 0.000 2.194 142 E HA 0.275 4.625 4.350 -0.000 0.000 0.284 142 E C -0.496 176.128 176.600 0.039 0.000 1.035 142 E CA 0.025 56.441 56.400 0.027 0.000 0.836 142 E CB 0.766 30.469 29.700 0.004 0.000 1.070 142 E HN 0.680 nan 8.360 nan 0.000 0.401 143 T N -0.192 114.411 114.554 0.082 0.000 2.816 143 T HA 0.585 4.935 4.350 -0.000 0.000 0.299 143 T C -0.359 174.425 174.700 0.141 0.000 1.230 143 T CA -0.947 61.206 62.100 0.087 0.000 1.007 143 T CB 1.543 70.445 68.868 0.057 0.000 1.289 143 T HN 0.154 nan 8.240 nan 0.000 0.508 144 T N 1.528 116.136 114.554 0.090 0.000 2.824 144 T HA 0.615 4.965 4.350 -0.000 0.000 0.280 144 T C -0.329 174.344 174.700 -0.044 0.000 0.995 144 T CA -0.614 61.495 62.100 0.014 0.000 1.009 144 T CB 0.407 69.179 68.868 -0.161 0.000 0.955 144 T HN 0.558 nan 8.240 nan 0.000 0.452 145 I N 3.823 124.374 120.570 -0.032 0.000 2.359 145 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 145 I C -0.740 175.370 176.117 -0.012 0.000 1.018 145 I CA -0.843 60.457 61.300 -0.001 0.000 1.173 145 I CB 0.624 38.567 38.000 -0.096 0.000 1.326 145 I HN 0.588 nan 8.210 nan 0.000 0.462 146 Y N 4.380 124.810 120.300 0.216 0.000 2.301 146 Y HA 0.633 5.183 4.550 -0.000 0.000 0.325 146 Y C 1.031 177.036 175.900 0.175 0.000 1.203 146 Y CA 0.029 58.229 58.100 0.165 0.000 1.255 146 Y CB 1.526 40.041 38.460 0.092 0.000 1.232 146 Y HN 0.623 nan 8.280 nan 0.000 0.501 147 G N 0.840 109.734 108.800 0.157 0.000 2.976 147 G HA2 0.274 4.234 3.960 -0.000 0.000 0.276 147 G HA3 0.274 4.234 3.960 -0.000 0.000 0.276 147 G C -1.505 173.280 174.900 -0.192 0.000 1.207 147 G CA -0.971 43.943 45.100 -0.310 0.000 0.803 147 G HN 0.395 nan 8.290 nan 0.000 0.572 148 F N 1.854 121.506 119.950 -0.497 0.000 2.537 148 F HA 0.084 4.611 4.527 -0.000 0.000 0.402 148 F C 1.742 177.464 175.800 -0.131 0.000 1.005 148 F CA 0.962 58.792 58.000 -0.283 0.000 1.203 148 F CB 0.050 38.889 39.000 -0.267 0.000 0.955 148 F HN 0.602 nan 8.300 nan 0.000 0.547 149 R N 2.769 122.919 120.500 -0.583 0.000 3.758 149 R HA -0.287 4.053 4.340 -0.000 0.000 0.299 149 R C 0.279 176.463 176.300 -0.193 0.000 1.182 149 R CA 0.921 56.732 56.100 -0.482 0.000 0.809 149 R CB -1.998 27.918 30.300 -0.641 0.000 1.249 149 R HN 0.821 nan 8.270 nan 0.000 0.497 150 D N -0.821 119.521 120.400 -0.096 0.000 2.911 150 D HA -0.183 4.457 4.640 -0.000 0.000 0.227 150 D C -0.173 176.208 176.300 0.135 0.000 1.164 150 D CA 1.502 55.522 54.000 0.033 0.000 0.782 150 D CB -0.474 40.313 40.800 -0.023 0.000 1.094 150 D HN 0.436 nan 8.370 nan 0.000 0.425 151 L N -0.658 120.613 121.223 0.081 0.000 2.466 151 L HA 0.333 4.673 4.340 -0.000 0.000 0.257 151 L C 0.780 177.742 176.870 0.153 0.000 1.189 151 L CA -0.515 54.392 54.840 0.111 0.000 0.813 151 L CB 0.997 43.112 42.059 0.094 0.000 1.118 151 L HN 0.091 nan 8.230 nan 0.000 0.471 152 c N 1.818 120.485 118.600 0.113 0.000 2.382 152 c HA 0.391 4.961 4.570 -0.000 0.000 0.327 152 c C 0.511 174.678 174.090 0.128 0.000 1.250 152 c CA -0.852 55.507 56.329 0.049 0.000 1.707 152 c CB 1.192 43.683 42.510 -0.031 0.000 2.272 152 c HN 0.715 nan 8.230 nan 0.000 0.506 153 M N 3.501 123.197 119.600 0.160 0.000 2.246 153 M HA 0.141 4.621 4.480 -0.000 0.000 0.350 153 M C 0.039 176.553 176.300 0.356 0.000 1.406 153 M CA 1.051 56.452 55.300 0.168 0.000 1.089 153 M CB 0.152 32.651 32.600 -0.167 0.000 1.782 153 M HN 0.817 nan 8.290 nan 0.000 0.457 154 E N 3.325 123.662 120.200 0.227 0.000 2.272 154 E HA 0.379 4.728 4.350 -0.000 0.000 0.269 154 E C -1.286 175.305 176.600 -0.015 0.000 0.877 154 E CA -0.752 55.706 56.400 0.097 0.000 0.755 154 E CB 1.553 31.157 29.700 -0.160 0.000 1.192 154 E HN 0.723 nan 8.360 nan 0.000 0.422 155 S N 3.786 119.435 115.700 -0.085 0.000 2.525 155 S HA 0.447 4.916 4.470 -0.000 0.000 0.278 155 S C -0.268 174.161 174.600 -0.285 0.000 1.234 155 S CA -0.813 57.302 58.200 -0.142 0.000 1.058 155 S CB 0.784 63.822 63.200 -0.271 0.000 0.983 155 S HN 0.519 nan 8.310 nan 0.000 0.495 156 N N 2.137 120.667 118.700 -0.285 0.000 2.790 156 N HA 0.343 5.083 4.740 -0.000 0.000 0.256 156 N C 0.927 176.391 175.510 -0.076 0.000 1.409 156 N CA 0.338 53.232 53.050 -0.259 0.000 0.799 156 N CB 0.955 39.128 38.487 -0.523 0.000 1.170 156 N HN 1.048 nan 8.380 nan 0.000 0.507 157 G N 1.964 110.726 108.800 -0.063 0.000 2.601 157 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.306 157 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.306 157 G C 0.831 175.737 174.900 0.010 0.000 1.172 157 G CA 0.322 45.412 45.100 -0.017 0.000 0.966 157 G HN 0.547 nan 8.290 nan 0.000 0.542 158 G N 0.189 109.016 108.800 0.045 0.000 3.042 158 G HA2 0.482 4.442 3.960 -0.000 0.000 0.212 158 G HA3 0.482 4.442 3.960 -0.000 0.000 0.212 158 G C 0.539 175.497 174.900 0.097 0.000 1.166 158 G CA 1.550 46.687 45.100 0.061 0.000 0.767 158 G HN 1.043 nan 8.290 nan 0.000 0.546 159 S N -1.327 114.447 115.700 0.125 0.000 2.648 159 S HA 0.706 5.176 4.470 -0.000 0.000 0.305 159 S C -1.162 173.528 174.600 0.149 0.000 1.094 159 S CA -0.607 57.720 58.200 0.213 0.000 0.983 159 S CB 2.653 66.109 63.200 0.427 0.000 1.101 159 S HN 0.132 nan 8.310 nan 0.000 0.514 160 V N 2.657 122.713 119.914 0.237 0.000 2.888 160 V HA 0.939 5.059 4.120 -0.000 0.000 0.309 160 V C -2.235 174.062 176.094 0.338 0.000 1.114 160 V CA -0.450 61.937 62.300 0.145 0.000 0.940 160 V CB 1.601 33.488 31.823 0.107 0.000 1.021 160 V HN 1.076 nan 8.190 nan 0.000 0.426 161 W N 4.613 125.974 121.300 0.101 0.000 2.937 161 W HA 0.737 5.397 4.660 0.000 0.000 0.360 161 W C -1.501 175.097 176.519 0.132 0.000 1.215 161 W CA -0.677 56.726 57.345 0.096 0.000 1.183 161 W CB 0.675 30.182 29.460 0.078 0.000 1.458 161 W HN 0.769 nan 8.180 nan 0.000 0.574 162 V N -0.261 119.928 119.914 0.458 0.000 2.481 162 V HA 0.776 4.896 4.120 -0.000 0.000 0.286 162 V C -0.362 175.939 176.094 0.344 0.000 1.042 162 V CA -0.456 62.037 62.300 0.322 0.000 0.928 162 V CB 1.123 33.122 31.823 0.294 0.000 0.986 162 V HN 0.727 nan 8.190 nan 0.000 0.462 163 E N 1.828 122.156 120.200 0.213 0.000 2.433 163 E HA 0.433 4.783 4.350 -0.000 0.000 0.273 163 E C -0.800 175.873 176.600 0.120 0.000 0.950 163 E CA -1.107 55.406 56.400 0.188 0.000 0.796 163 E CB 1.940 31.727 29.700 0.145 0.000 1.330 163 E HN 0.730 nan 8.360 nan 0.000 0.455 164 T N 1.215 115.830 114.554 0.102 0.000 2.908 164 T HA -0.008 4.342 4.350 -0.000 0.000 0.301 164 T C 0.109 174.851 174.700 0.069 0.000 1.019 164 T CA -0.017 62.129 62.100 0.077 0.000 1.152 164 T CB -0.329 68.576 68.868 0.062 0.000 0.966 164 T HN 0.379 nan 8.240 nan 0.000 0.540 165 c N 4.297 122.946 118.600 0.083 0.000 2.653 165 c HA 0.349 4.919 4.570 -0.000 0.000 0.421 165 c C 1.216 175.342 174.090 0.060 0.000 1.334 165 c CA -0.473 55.903 56.329 0.078 0.000 1.885 165 c CB -0.594 42.008 42.510 0.154 0.000 2.645 165 c HN 0.817 nan 8.230 nan 0.000 0.601 166 T N 2.947 117.522 114.554 0.036 0.000 2.930 166 T HA 0.508 4.858 4.350 -0.000 0.000 0.313 166 T C 0.150 174.862 174.700 0.020 0.000 1.019 166 T CA -0.097 62.018 62.100 0.025 0.000 1.004 166 T CB 1.051 69.924 68.868 0.009 0.000 0.987 166 T HN 0.969 nan 8.240 nan 0.000 0.456 167 A N 1.907 124.748 122.820 0.034 0.000 2.587 167 A HA 0.466 4.786 4.320 -0.000 0.000 0.235 167 A C 1.702 179.292 177.584 0.010 0.000 1.044 167 A CA 0.783 52.839 52.037 0.032 0.000 0.754 167 A CB -0.711 18.311 19.000 0.037 0.000 0.968 167 A HN 1.799 nan 8.150 nan 0.000 0.509 168 G N 0.610 109.412 108.800 0.004 0.000 2.196 168 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.268 168 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.268 168 G C 0.462 175.343 174.900 -0.031 0.000 0.975 168 G CA 0.931 46.024 45.100 -0.012 0.000 0.648 168 G HN 1.264 nan 8.290 nan 0.000 0.538 169 Q N 0.529 120.308 119.800 -0.035 0.000 2.281 169 Q HA 0.313 4.653 4.340 -0.000 0.000 0.267 169 Q C 1.545 177.489 176.000 -0.093 0.000 1.053 169 Q CA -0.155 55.614 55.803 -0.057 0.000 0.905 169 Q CB 0.429 29.137 28.738 -0.050 0.000 1.195 169 Q HN 0.359 nan 8.270 nan 0.000 0.398 170 E N 2.851 122.987 120.200 -0.107 0.000 2.160 170 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 170 E C 0.843 177.299 176.600 -0.241 0.000 0.991 170 E CA 1.590 57.899 56.400 -0.151 0.000 0.810 170 E CB -0.211 29.413 29.700 -0.127 0.000 0.742 170 E HN 0.837 nan 8.360 nan 0.000 0.466 171 N N 0.157 118.715 118.700 -0.237 0.000 2.501 171 N HA -0.077 4.662 4.740 -0.000 0.000 0.195 171 N C 0.982 176.268 175.510 -0.374 0.000 1.213 171 N CA 0.072 52.920 53.050 -0.338 0.000 0.864 171 N CB 0.100 38.430 38.487 -0.261 0.000 0.999 171 N HN 0.123 nan 8.380 nan 0.000 0.454 172 Q N -0.085 119.550 119.800 -0.275 0.000 2.159 172 Q HA 0.235 4.575 4.340 -0.000 0.000 0.217 172 Q C -0.466 175.447 176.000 -0.145 0.000 0.818 172 Q CA -0.360 55.373 55.803 -0.116 0.000 1.008 172 Q CB 0.812 29.526 28.738 -0.040 0.000 1.148 172 Q HN 0.190 nan 8.270 nan 0.000 0.491 173 R N -0.063 120.196 120.500 -0.401 0.000 2.460 173 R HA 0.370 4.710 4.340 -0.000 0.000 0.303 173 R C -1.315 174.637 176.300 -0.580 0.000 0.968 173 R CA -0.123 55.810 56.100 -0.278 0.000 0.889 173 R CB 0.844 31.035 30.300 -0.181 0.000 1.123 173 R HN 0.010 nan 8.270 nan 0.000 0.455 174 W N 0.321 121.601 121.300 -0.033 0.000 2.819 174 W HA 0.607 5.267 4.660 -0.000 0.000 0.337 174 W C -0.331 176.204 176.519 0.026 0.000 1.077 174 W CA -0.813 56.527 57.345 -0.008 0.000 1.226 174 W CB 1.664 31.116 29.460 -0.014 0.000 1.419 174 W HN 0.591 nan 8.180 nan 0.000 0.502 175 A N 3.783 126.773 122.820 0.283 0.000 2.253 175 A HA 0.683 5.003 4.320 -0.000 0.000 0.316 175 A C -0.873 176.922 177.584 0.351 0.000 1.327 175 A CA -0.625 51.565 52.037 0.255 0.000 0.917 175 A CB 0.016 19.199 19.000 0.304 0.000 1.162 175 A HN 0.694 nan 8.150 nan 0.000 0.535 176 L N 3.504 124.862 121.223 0.226 0.000 2.283 176 L HA 0.277 4.617 4.340 -0.000 0.000 0.287 176 L C -0.814 176.173 176.870 0.194 0.000 1.073 176 L CA -0.410 54.569 54.840 0.232 0.000 0.822 176 L CB -0.093 42.023 42.059 0.095 0.000 1.186 176 L HN 0.618 nan 8.230 nan 0.000 0.436 177 Y N 1.030 121.387 120.300 0.095 0.000 2.301 177 Y HA 0.215 4.765 4.550 -0.000 0.000 0.325 177 Y C 1.488 177.424 175.900 0.059 0.000 1.203 177 Y CA 0.061 58.198 58.100 0.062 0.000 1.255 177 Y CB 1.668 40.155 38.460 0.044 0.000 1.232 177 Y HN 0.630 nan 8.280 nan 0.000 0.501 178 G N 0.924 109.794 108.800 0.117 0.000 2.462 178 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 178 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 178 G C 0.948 175.896 174.900 0.080 0.000 1.121 178 G CA 1.063 46.221 45.100 0.097 0.000 0.758 178 G HN 0.785 nan 8.290 nan 0.000 0.559 179 D N -0.781 119.660 120.400 0.067 0.000 2.378 179 D HA 0.218 4.857 4.640 -0.000 0.000 0.227 179 D C 1.735 178.040 176.300 0.008 0.000 1.012 179 D CA 0.819 54.783 54.000 -0.059 0.000 0.905 179 D CB -0.506 40.219 40.800 -0.125 0.000 0.895 179 D HN 0.501 nan 8.370 nan 0.000 0.532 180 G N -0.273 108.596 108.800 0.115 0.000 2.176 180 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.232 180 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.232 180 G C 0.383 175.417 174.900 0.223 0.000 0.986 180 G CA 0.267 45.464 45.100 0.161 0.000 0.643 180 G HN 0.816 nan 8.290 nan 0.000 0.522 181 S N -0.217 115.600 115.700 0.195 0.000 2.617 181 S HA 0.759 5.229 4.470 -0.000 0.000 0.269 181 S C 0.052 174.807 174.600 0.258 0.000 1.292 181 S CA -0.546 57.780 58.200 0.210 0.000 1.010 181 S CB 1.897 65.121 63.200 0.039 0.000 0.944 181 S HN 0.627 nan 8.310 nan 0.000 0.536 182 I N 1.918 122.621 120.570 0.220 0.000 2.411 182 I HA 0.423 4.593 4.170 -0.000 0.000 0.284 182 I C -0.018 176.227 176.117 0.213 0.000 1.012 182 I CA -0.559 60.849 61.300 0.181 0.000 1.119 182 I CB 1.292 39.251 38.000 -0.069 0.000 1.261 182 I HN 0.577 nan 8.210 nan 0.000 0.448 183 R N 6.021 126.692 120.500 0.286 0.000 2.670 183 R HA 0.520 4.860 4.340 -0.000 0.000 0.289 183 R C -2.795 173.655 176.300 0.249 0.000 0.965 183 R CA -2.135 54.097 56.100 0.220 0.000 0.899 183 R CB 1.507 31.819 30.300 0.019 0.000 1.173 183 R HN 0.171 nan 8.270 nan 0.000 0.456 184 P HA -0.041 nan 4.420 nan 0.000 0.267 184 P C 0.210 177.369 177.300 -0.236 0.000 1.209 184 P CA 0.066 62.929 63.100 -0.396 0.000 0.763 184 P CB 0.688 32.165 31.700 -0.371 0.000 0.816 185 K N 3.527 123.747 120.400 -0.299 0.000 2.113 185 K HA -0.254 4.065 4.320 -0.000 0.000 0.208 185 K C 1.309 177.835 176.600 -0.124 0.000 1.047 185 K CA 1.754 57.953 56.287 -0.147 0.000 0.928 185 K CB 0.012 32.414 32.500 -0.163 0.000 0.716 185 K HN 0.466 nan 8.250 nan 0.000 0.446 186 Q N -0.495 119.197 119.800 -0.180 0.000 2.369 186 Q HA -0.029 4.311 4.340 -0.000 0.000 0.206 186 Q C 0.143 176.085 176.000 -0.097 0.000 0.963 186 Q CA 0.421 56.146 55.803 -0.130 0.000 0.894 186 Q CB 0.230 28.878 28.738 -0.151 0.000 0.965 186 Q HN 0.129 nan 8.270 nan 0.000 0.475 187 N N 0.228 118.869 118.700 -0.098 0.000 2.707 187 N HA 0.071 4.811 4.740 -0.000 0.000 0.249 187 N C -0.725 174.755 175.510 -0.050 0.000 1.299 187 N CA 0.020 53.031 53.050 -0.066 0.000 0.769 187 N CB 0.825 39.272 38.487 -0.067 0.000 1.236 187 N HN 0.039 nan 8.380 nan 0.000 0.524 188 Q N -0.158 119.628 119.800 -0.023 0.000 2.491 188 Q HA 0.137 4.477 4.340 -0.000 0.000 0.214 188 Q C 0.601 176.548 176.000 -0.089 0.000 0.970 188 Q CA 0.474 56.267 55.803 -0.018 0.000 0.960 188 Q CB 0.285 29.088 28.738 0.108 0.000 0.996 188 Q HN 0.332 nan 8.270 nan 0.000 0.524 189 S N -0.175 115.485 115.700 -0.067 0.000 2.535 189 S HA 0.068 4.538 4.470 -0.000 0.000 0.214 189 S C 0.322 174.879 174.600 -0.072 0.000 0.980 189 S CA 0.091 58.245 58.200 -0.075 0.000 0.907 189 S CB 0.365 63.536 63.200 -0.049 0.000 0.790 189 S HN 0.274 nan 8.310 nan 0.000 0.510 190 Q N 0.041 119.806 119.800 -0.058 0.000 2.215 190 Q HA 0.502 4.842 4.340 -0.000 0.000 0.256 190 Q C -0.764 175.227 176.000 -0.014 0.000 0.972 190 Q CA -0.249 55.537 55.803 -0.028 0.000 0.889 190 Q CB 1.633 30.365 28.738 -0.011 0.000 1.281 190 Q HN 0.170 nan 8.270 nan 0.000 0.456 191 c N 1.124 119.738 118.600 0.024 0.000 2.698 191 c HA 0.395 4.965 4.570 -0.000 0.000 0.309 191 c C -0.513 173.644 174.090 0.112 0.000 1.186 191 c CA -0.777 55.589 56.329 0.062 0.000 1.474 191 c CB 1.474 44.005 42.510 0.036 0.000 2.020 191 c HN 0.681 nan 8.230 nan 0.000 0.474 192 L N 3.048 124.347 121.223 0.127 0.000 2.455 192 L HA 0.412 4.752 4.340 -0.000 0.000 0.272 192 L C 0.473 177.509 176.870 0.276 0.000 1.174 192 L CA 1.503 56.383 54.840 0.066 0.000 0.869 192 L CB 0.534 42.444 42.059 -0.249 0.000 1.130 192 L HN 0.822 nan 8.230 nan 0.000 0.474 193 T N 3.063 117.760 114.554 0.239 0.000 2.971 193 T HA 0.379 4.729 4.350 -0.000 0.000 0.304 193 T C -0.679 174.172 174.700 0.251 0.000 1.038 193 T CA -0.938 61.325 62.100 0.271 0.000 1.007 193 T CB 1.365 70.309 68.868 0.128 0.000 1.055 193 T HN 0.529 nan 8.240 nan 0.000 0.451 194 N N 1.422 120.273 118.700 0.251 0.000 2.485 194 N HA 0.266 5.006 4.740 -0.000 0.000 0.243 194 N C 1.225 176.768 175.510 0.056 0.000 0.987 194 N CA -0.821 52.325 53.050 0.160 0.000 0.940 194 N CB 1.265 39.850 38.487 0.163 0.000 1.122 194 N HN 0.791 nan 8.380 nan 0.000 0.509 195 G N 1.499 110.331 108.800 0.054 0.000 2.479 195 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 195 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 195 G C 0.558 175.463 174.900 0.009 0.000 1.115 195 G CA 0.450 45.566 45.100 0.027 0.000 0.757 195 G HN 0.535 nan 8.290 nan 0.000 0.560 196 R N -1.564 118.942 120.500 0.010 0.000 2.869 196 R HA 0.383 4.723 4.340 -0.000 0.000 0.263 196 R C -0.653 175.639 176.300 -0.013 0.000 1.066 196 R CA -0.823 55.275 56.100 -0.002 0.000 0.960 196 R CB 0.885 31.189 30.300 0.006 0.000 1.221 196 R HN -0.127 nan 8.270 nan 0.000 0.474 197 D N -0.066 120.320 120.400 -0.023 0.000 2.369 197 D HA 0.093 4.733 4.640 -0.000 0.000 0.211 197 D C -0.271 176.014 176.300 -0.025 0.000 1.077 197 D CA 0.435 54.412 54.000 -0.038 0.000 0.842 197 D CB 0.497 41.265 40.800 -0.054 0.000 0.947 197 D HN 0.215 nan 8.370 nan 0.000 0.509 198 S N 0.916 116.609 115.700 -0.011 0.000 2.549 198 S HA 0.143 4.613 4.470 -0.000 0.000 0.286 198 S C 0.785 175.387 174.600 0.003 0.000 1.314 198 S CA -0.616 57.579 58.200 -0.008 0.000 1.062 198 S CB 1.257 64.458 63.200 0.002 0.000 0.865 198 S HN 0.162 nan 8.310 nan 0.000 0.498 199 V N 2.239 122.142 119.914 -0.018 0.000 2.788 199 V HA 0.257 4.377 4.120 -0.000 0.000 0.307 199 V C 0.734 176.871 176.094 0.071 0.000 1.069 199 V CA -0.088 62.204 62.300 -0.013 0.000 1.173 199 V CB 0.136 31.883 31.823 -0.126 0.000 0.925 199 V HN 1.044 nan 8.190 nan 0.000 0.492 200 S N 0.687 116.486 115.700 0.165 0.000 3.171 200 S HA -0.177 4.293 4.470 -0.000 0.000 0.279 200 S C 0.629 175.289 174.600 0.099 0.000 1.294 200 S CA 1.142 59.444 58.200 0.171 0.000 1.077 200 S CB -2.216 61.080 63.200 0.159 0.000 1.298 200 S HN 1.276 nan 8.310 nan 0.000 0.666 201 T N 2.448 117.053 114.554 0.085 0.000 2.940 201 T HA 0.322 4.672 4.350 -0.000 0.000 0.309 201 T C 0.598 175.344 174.700 0.077 0.000 1.056 201 T CA 0.010 62.150 62.100 0.067 0.000 1.137 201 T CB 0.822 69.726 68.868 0.060 0.000 0.976 201 T HN 0.172 nan 8.240 nan 0.000 0.547 202 V N 5.152 125.106 119.914 0.065 0.000 2.461 202 V HA 0.234 4.354 4.120 -0.000 0.000 0.275 202 V C 0.675 176.815 176.094 0.077 0.000 1.047 202 V CA -0.515 61.825 62.300 0.067 0.000 0.955 202 V CB 0.526 32.383 31.823 0.056 0.000 0.988 202 V HN 0.718 nan 8.190 nan 0.000 0.471 203 I N 6.815 127.430 120.570 0.074 0.000 2.588 203 I HA 0.212 4.381 4.170 -0.000 0.000 0.283 203 I C 0.494 176.653 176.117 0.070 0.000 1.119 203 I CA 0.291 61.634 61.300 0.071 0.000 1.419 203 I CB 0.498 38.487 38.000 -0.018 0.000 1.394 203 I HN 0.881 nan 8.210 nan 0.000 0.562 204 N N 7.135 125.884 118.700 0.082 0.000 3.343 204 N HA 0.534 5.274 4.740 -0.000 0.000 0.330 204 N C -1.132 174.429 175.510 0.085 0.000 1.560 204 N CA -0.732 52.371 53.050 0.089 0.000 0.752 204 N CB 1.484 40.023 38.487 0.088 0.000 1.863 204 N HN 0.378 nan 8.380 nan 0.000 0.636 205 I N 1.003 121.624 120.570 0.085 0.000 2.411 205 I HA 0.401 4.570 4.170 -0.000 0.000 0.284 205 I C -0.260 175.891 176.117 0.057 0.000 1.012 205 I CA -0.980 60.368 61.300 0.080 0.000 1.119 205 I CB 1.544 39.596 38.000 0.086 0.000 1.261 205 I HN 0.505 nan 8.210 nan 0.000 0.448 206 V N 1.904 121.848 119.914 0.050 0.000 3.141 206 V HA 0.577 4.697 4.120 -0.000 0.000 0.312 206 V C 0.169 176.271 176.094 0.014 0.000 1.157 206 V CA -0.853 61.465 62.300 0.030 0.000 1.041 206 V CB 1.750 33.590 31.823 0.029 0.000 1.071 206 V HN 0.664 nan 8.190 nan 0.000 0.441 207 S N -0.145 115.556 115.700 0.001 0.000 2.558 207 S HA -0.000 4.470 4.470 -0.000 0.000 0.291 207 S C 0.982 175.568 174.600 -0.023 0.000 1.306 207 S CA 0.281 58.472 58.200 -0.016 0.000 1.056 207 S CB 0.012 63.202 63.200 -0.017 0.000 0.836 207 S HN 0.964 nan 8.310 nan 0.000 0.504 208 c N 3.727 122.300 118.600 -0.045 0.000 2.618 208 c HA 0.073 4.643 4.570 -0.000 0.000 0.264 208 c C 2.765 176.818 174.090 -0.062 0.000 1.334 208 c CA 0.284 56.575 56.329 -0.062 0.000 1.731 208 c CB -2.094 40.348 42.510 -0.113 0.000 1.852 208 c HN 1.026 nan 8.230 nan 0.000 0.566 209 S N 2.778 118.448 115.700 -0.050 0.000 2.372 209 S HA -0.255 4.215 4.470 -0.000 0.000 0.227 209 S C 1.968 176.543 174.600 -0.042 0.000 1.044 209 S CA 1.783 59.956 58.200 -0.045 0.000 1.050 209 S CB -0.617 62.562 63.200 -0.034 0.000 0.901 209 S HN 0.660 nan 8.310 nan 0.000 0.447 210 A N 1.429 124.227 122.820 -0.035 0.000 2.067 210 A HA 0.421 4.740 4.320 -0.000 0.000 0.219 210 A C 1.950 179.508 177.584 -0.044 0.000 1.158 210 A CA 0.951 52.968 52.037 -0.033 0.000 0.661 210 A CB -1.628 17.357 19.000 -0.025 0.000 0.801 210 A HN 1.737 nan 8.150 nan 0.000 0.452 211 G N 0.778 109.546 108.800 -0.053 0.000 2.395 211 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.300 211 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.300 211 G C 0.420 175.281 174.900 -0.065 0.000 0.998 211 G CA 0.719 45.779 45.100 -0.067 0.000 1.046 211 G HN 1.511 nan 8.290 nan 0.000 0.513 212 S N -0.990 114.677 115.700 -0.055 0.000 2.617 212 S HA 0.554 5.024 4.470 -0.000 0.000 0.259 212 S C 1.923 176.473 174.600 -0.084 0.000 1.301 212 S CA 0.628 58.794 58.200 -0.056 0.000 0.984 212 S CB 1.341 64.513 63.200 -0.046 0.000 0.954 212 S HN 1.586 nan 8.310 nan 0.000 0.572 213 S N 0.022 115.675 115.700 -0.078 0.000 2.423 213 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 213 S C 1.824 176.274 174.600 -0.251 0.000 1.014 213 S CA 0.600 58.735 58.200 -0.110 0.000 0.965 213 S CB -1.339 61.840 63.200 -0.034 0.000 0.785 213 S HN 1.085 nan 8.310 nan 0.000 0.495 214 G N 0.595 109.267 108.800 -0.213 0.000 2.679 214 G HA2 0.026 3.986 3.960 -0.000 0.000 0.212 214 G HA3 0.026 3.986 3.960 -0.000 0.000 0.212 214 G C 1.244 175.953 174.900 -0.319 0.000 1.137 214 G CA 0.069 44.998 45.100 -0.285 0.000 0.787 214 G HN 0.642 nan 8.290 nan 0.000 0.534 215 Q N -0.997 118.659 119.800 -0.240 0.000 2.247 215 Q HA 0.210 4.550 4.340 -0.000 0.000 0.211 215 Q C 0.729 176.615 176.000 -0.190 0.000 0.861 215 Q CA -0.308 55.447 55.803 -0.080 0.000 0.949 215 Q CB 0.855 29.589 28.738 -0.006 0.000 1.115 215 Q HN 0.241 nan 8.270 nan 0.000 0.507 216 R N 0.269 120.476 120.500 -0.487 0.000 2.387 216 R HA 0.352 4.692 4.340 -0.000 0.000 0.314 216 R C -1.738 174.195 176.300 -0.610 0.000 0.958 216 R CA -0.264 55.634 56.100 -0.336 0.000 0.846 216 R CB 0.758 30.952 30.300 -0.176 0.000 1.147 216 R HN -0.060 nan 8.270 nan 0.000 0.447 217 W N 3.332 124.594 121.300 -0.063 0.000 2.820 217 W HA 0.535 5.195 4.660 -0.000 0.000 0.350 217 W C -0.700 175.764 176.519 -0.091 0.000 1.116 217 W CA -0.836 56.427 57.345 -0.136 0.000 1.146 217 W CB 1.814 31.112 29.460 -0.271 0.000 1.433 217 W HN 0.274 nan 8.180 nan 0.000 0.561 218 V N 0.147 120.132 119.914 0.119 0.000 2.577 218 V HA 0.612 4.732 4.120 -0.000 0.000 0.303 218 V C -1.465 174.637 176.094 0.014 0.000 1.042 218 V CA -1.229 61.138 62.300 0.112 0.000 0.872 218 V CB 0.923 32.809 31.823 0.105 0.000 0.998 218 V HN 0.425 nan 8.190 nan 0.000 0.423 219 F N 3.779 123.790 119.950 0.101 0.000 2.394 219 F HA 0.711 5.238 4.527 -0.000 0.000 0.340 219 F C 1.214 177.065 175.800 0.086 0.000 1.105 219 F CA 0.268 58.316 58.000 0.081 0.000 1.124 219 F CB 2.002 41.043 39.000 0.068 0.000 1.145 219 F HN 0.846 nan 8.300 nan 0.000 0.505 220 T N -1.001 113.696 114.554 0.238 0.000 2.945 220 T HA 0.195 4.545 4.350 -0.000 0.000 0.286 220 T C 0.885 175.686 174.700 0.167 0.000 1.025 220 T CA -0.936 61.266 62.100 0.171 0.000 1.039 220 T CB 1.443 70.384 68.868 0.121 0.000 1.068 220 T HN 0.664 nan 8.240 nan 0.000 0.497 221 N N 0.404 119.179 118.700 0.124 0.000 2.381 221 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 221 N C 1.723 177.292 175.510 0.098 0.000 1.025 221 N CA 0.918 54.030 53.050 0.104 0.000 0.888 221 N CB -0.254 38.280 38.487 0.078 0.000 0.965 221 N HN 0.781 nan 8.380 nan 0.000 0.438 222 A N -0.187 122.692 122.820 0.098 0.000 2.208 222 A HA 0.302 4.622 4.320 -0.000 0.000 0.209 222 A C 1.494 179.144 177.584 0.109 0.000 1.161 222 A CA 0.963 53.053 52.037 0.088 0.000 0.782 222 A CB -0.283 18.762 19.000 0.074 0.000 0.816 222 A HN 0.445 nan 8.150 nan 0.000 0.477 223 G N -2.353 106.538 108.800 0.152 0.000 2.179 223 G HA2 0.129 4.089 3.960 -0.000 0.000 0.220 223 G HA3 0.129 4.089 3.960 -0.000 0.000 0.220 223 G C 0.415 175.475 174.900 0.267 0.000 0.990 223 G CA 0.200 45.418 45.100 0.197 0.000 0.646 223 G HN 1.504 nan 8.290 nan 0.000 0.517 224 A N -0.103 122.846 122.820 0.216 0.000 2.286 224 A HA 0.815 5.135 4.320 -0.000 0.000 0.286 224 A C 0.141 177.800 177.584 0.124 0.000 1.097 224 A CA -0.247 51.929 52.037 0.232 0.000 0.821 224 A CB 0.566 19.657 19.000 0.151 0.000 1.076 224 A HN 0.757 nan 8.150 nan 0.000 0.490 225 I N 2.113 122.681 120.570 -0.004 0.000 2.420 225 I HA 0.246 4.416 4.170 -0.000 0.000 0.282 225 I C -0.920 175.148 176.117 -0.081 0.000 1.019 225 I CA 0.011 61.123 61.300 -0.313 0.000 1.130 225 I CB 0.932 38.433 38.000 -0.831 0.000 1.262 225 I HN 0.459 nan 8.210 nan 0.000 0.454 226 L N 4.833 126.079 121.223 0.037 0.000 2.334 226 L HA 0.435 4.775 4.340 -0.000 0.000 0.275 226 L C 0.141 177.124 176.870 0.189 0.000 1.036 226 L CA -0.736 54.181 54.840 0.128 0.000 0.807 226 L CB 1.356 43.442 42.059 0.044 0.000 1.231 226 L HN 0.502 nan 8.230 nan 0.000 0.438 227 N N 0.971 119.682 118.700 0.019 0.000 2.497 227 N HA 0.082 4.822 4.740 -0.000 0.000 0.271 227 N C 0.642 175.956 175.510 -0.326 0.000 1.142 227 N CA -0.411 52.322 53.050 -0.527 0.000 0.965 227 N CB 1.009 39.071 38.487 -0.709 0.000 1.077 227 N HN 0.591 nan 8.380 nan 0.000 0.462 228 L N 4.402 125.427 121.223 -0.330 0.000 2.013 228 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 228 L C 2.080 178.721 176.870 -0.381 0.000 1.073 228 L CA 1.905 56.615 54.840 -0.216 0.000 0.753 228 L CB -0.634 41.373 42.059 -0.086 0.000 0.890 228 L HN 0.763 nan 8.230 nan 0.000 0.432 229 K N -0.381 119.748 120.400 -0.452 0.000 2.005 229 K HA -0.138 4.181 4.320 -0.000 0.000 0.206 229 K C 1.779 178.126 176.600 -0.422 0.000 1.044 229 K CA 1.521 57.424 56.287 -0.639 0.000 0.942 229 K CB -0.308 31.971 32.500 -0.369 0.000 0.727 229 K HN 0.697 nan 8.250 nan 0.000 0.439 230 N N -0.775 117.753 118.700 -0.287 0.000 2.463 230 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 230 N C 0.964 176.379 175.510 -0.159 0.000 1.078 230 N CA 0.806 53.740 53.050 -0.194 0.000 0.902 230 N CB 0.300 38.700 38.487 -0.145 0.000 0.970 230 N HN 0.389 nan 8.380 nan 0.000 0.451 231 G N 0.572 109.270 108.800 -0.170 0.000 2.175 231 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.265 231 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.265 231 G C -0.125 174.745 174.900 -0.051 0.000 0.979 231 G CA 0.186 45.222 45.100 -0.107 0.000 0.663 231 G HN 0.228 nan 8.290 nan 0.000 0.533 232 L N 0.676 121.877 121.223 -0.038 0.000 2.418 232 L HA 0.770 5.110 4.340 -0.000 0.000 0.265 232 L C 0.921 177.848 176.870 0.095 0.000 1.143 232 L CA -0.110 54.741 54.840 0.019 0.000 0.809 232 L CB 1.090 43.160 42.059 0.019 0.000 1.124 232 L HN 0.500 nan 8.230 nan 0.000 0.456 233 A N 3.704 126.598 122.820 0.124 0.000 2.303 233 A HA 0.607 4.927 4.320 -0.000 0.000 0.317 233 A C 0.007 177.688 177.584 0.162 0.000 1.149 233 A CA -0.680 51.446 52.037 0.149 0.000 0.822 233 A CB 0.359 19.451 19.000 0.153 0.000 1.131 233 A HN 0.708 nan 8.150 nan 0.000 0.493 234 M N 2.108 121.748 119.600 0.067 0.000 2.248 234 M HA 0.104 4.584 4.480 -0.000 0.000 0.345 234 M C -0.499 175.973 176.300 0.287 0.000 1.243 234 M CA 0.755 56.035 55.300 -0.034 0.000 1.090 234 M CB 0.184 32.425 32.600 -0.598 0.000 1.683 234 M HN 0.742 nan 8.290 nan 0.000 0.450 235 D N 2.803 123.348 120.400 0.241 0.000 2.936 235 D HA 0.266 4.905 4.640 -0.000 0.000 0.238 235 D C -1.478 174.884 176.300 0.104 0.000 1.248 235 D CA -0.443 53.660 54.000 0.173 0.000 0.903 235 D CB 2.116 42.956 40.800 0.066 0.000 1.544 235 D HN 0.266 nan 8.370 nan 0.000 0.543 236 V N 3.143 123.062 119.914 0.008 0.000 2.397 236 V HA 0.320 4.440 4.120 -0.000 0.000 0.262 236 V C 1.125 177.127 176.094 -0.153 0.000 1.047 236 V CA -0.591 61.691 62.300 -0.030 0.000 1.003 236 V CB 0.161 31.925 31.823 -0.097 0.000 1.037 236 V HN 0.713 nan 8.190 nan 0.000 0.480 237 A N 5.079 127.847 122.820 -0.087 0.000 2.592 237 A HA 0.033 4.353 4.320 -0.000 0.000 0.250 237 A C 1.157 178.642 177.584 -0.164 0.000 1.017 237 A CA 0.511 52.469 52.037 -0.132 0.000 0.794 237 A CB -0.499 18.460 19.000 -0.069 0.000 0.917 237 A HN 1.090 nan 8.150 nan 0.000 0.515 238 Q N 0.842 120.508 119.800 -0.223 0.000 2.450 238 Q HA -0.302 4.038 4.340 -0.000 0.000 0.255 238 Q C 0.740 176.625 176.000 -0.193 0.000 1.003 238 Q CA 1.154 56.843 55.803 -0.191 0.000 1.097 238 Q CB -2.493 26.177 28.738 -0.114 0.000 1.544 238 Q HN 2.444 nan 8.270 nan 0.000 0.531 239 A N 0.158 122.789 122.820 -0.316 0.000 2.745 239 A HA -0.281 4.039 4.320 -0.000 0.000 0.296 239 A C -0.045 177.503 177.584 -0.061 0.000 1.500 239 A CA 1.615 53.362 52.037 -0.482 0.000 0.766 239 A CB -1.868 16.868 19.000 -0.440 0.000 1.030 239 A HN 0.689 nan 8.150 nan 0.000 0.489 240 N N -0.379 118.306 118.700 -0.024 0.000 2.648 240 N HA 0.410 5.150 4.740 -0.000 0.000 0.261 240 N C -1.641 173.909 175.510 0.066 0.000 1.138 240 N CA -1.452 51.635 53.050 0.062 0.000 0.804 240 N CB 1.163 39.652 38.487 0.004 0.000 1.237 240 N HN 0.073 nan 8.380 nan 0.000 0.532 241 P HA -0.101 nan 4.420 nan 0.000 0.228 241 P C 0.974 178.298 177.300 0.040 0.000 1.151 241 P CA 0.626 63.802 63.100 0.127 0.000 0.770 241 P CB 0.289 32.097 31.700 0.179 0.000 0.786 242 A N -0.096 122.730 122.820 0.011 0.000 2.015 242 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 242 A C 1.984 179.503 177.584 -0.109 0.000 1.163 242 A CA 0.983 52.995 52.037 -0.041 0.000 0.646 242 A CB -1.296 17.690 19.000 -0.023 0.000 0.806 242 A HN 0.083 nan 8.150 nan 0.000 0.448 243 L N -0.164 121.004 121.223 -0.092 0.000 2.450 243 L HA -0.013 4.327 4.340 -0.000 0.000 0.224 243 L C 1.178 177.914 176.870 -0.222 0.000 1.149 243 L CA 1.293 56.059 54.840 -0.124 0.000 0.816 243 L CB -0.945 41.068 42.059 -0.077 0.000 0.932 243 L HN 0.388 nan 8.230 nan 0.000 0.449 244 S N 0.041 115.566 115.700 -0.291 0.000 3.581 244 S HA -0.218 4.252 4.470 -0.000 0.000 0.354 244 S C 0.379 174.828 174.600 -0.252 0.000 1.059 244 S CA 0.973 58.802 58.200 -0.618 0.000 1.060 244 S CB -1.236 61.181 63.200 -1.303 0.000 0.908 244 S HN 0.726 nan 8.310 nan 0.000 0.475 245 R N -0.569 119.916 120.500 -0.026 0.000 2.584 245 R HA 0.760 5.100 4.340 -0.000 0.000 0.276 245 R C -1.208 175.152 176.300 0.100 0.000 1.046 245 R CA -1.043 55.097 56.100 0.066 0.000 0.906 245 R CB 1.089 31.394 30.300 0.008 0.000 1.215 245 R HN 0.239 nan 8.270 nan 0.000 0.449 246 I N 4.555 125.198 120.570 0.123 0.000 2.377 246 I HA 0.487 4.657 4.170 -0.000 0.000 0.293 246 I C 0.323 176.476 176.117 0.059 0.000 0.987 246 I CA -1.114 60.246 61.300 0.100 0.000 1.185 246 I CB 1.693 39.733 38.000 0.067 0.000 1.341 246 I HN 0.634 nan 8.210 nan 0.000 0.455 247 I N 4.474 125.082 120.570 0.063 0.000 3.108 247 I HA 0.635 4.805 4.170 -0.000 0.000 0.312 247 I C -0.626 175.560 176.117 0.115 0.000 1.095 247 I CA -1.150 60.199 61.300 0.081 0.000 1.000 247 I CB 2.245 40.293 38.000 0.081 0.000 1.229 247 I HN 0.459 nan 8.210 nan 0.000 0.454 248 I N 0.740 121.401 120.570 0.152 0.000 2.428 248 I HA 0.641 4.811 4.170 -0.000 0.000 0.296 248 I C -1.415 174.843 176.117 0.235 0.000 0.985 248 I CA -0.600 60.809 61.300 0.183 0.000 1.260 248 I CB 1.539 39.644 38.000 0.175 0.000 1.389 248 I HN 0.746 nan 8.210 nan 0.000 0.484 249 Y N 4.976 125.303 120.300 0.045 0.000 2.592 249 Y HA 0.467 5.017 4.550 -0.000 0.000 0.334 249 Y C -2.855 173.057 175.900 0.021 0.000 1.136 249 Y CA -2.028 56.086 58.100 0.024 0.000 1.042 249 Y CB 2.480 40.950 38.460 0.016 0.000 1.325 249 Y HN 0.464 nan 8.280 nan 0.000 0.457 250 P HA 0.114 nan 4.420 nan 0.000 0.265 250 P C -1.169 176.158 177.300 0.044 0.000 1.187 250 P CA 0.440 63.457 63.100 -0.139 0.000 0.766 250 P CB 0.447 31.987 31.700 -0.266 0.000 0.820 251 A N 2.984 125.830 122.820 0.044 0.000 2.548 251 A HA 0.239 4.559 4.320 -0.000 0.000 0.247 251 A C 1.295 178.923 177.584 0.073 0.000 1.067 251 A CA 0.932 53.015 52.037 0.075 0.000 0.757 251 A CB -0.575 18.456 19.000 0.051 0.000 0.996 251 A HN 0.679 nan 8.150 nan 0.000 0.504 252 T N -0.930 113.678 114.554 0.090 0.000 2.964 252 T HA 0.443 4.792 4.350 -0.000 0.000 0.249 252 T C 1.387 176.114 174.700 0.046 0.000 1.000 252 T CA 1.003 63.146 62.100 0.071 0.000 0.992 252 T CB 0.099 69.017 68.868 0.085 0.000 1.087 252 T HN 2.358 nan 8.240 nan 0.000 0.489 253 G N 1.891 110.719 108.800 0.046 0.000 2.179 253 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 253 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 253 G C -0.104 174.807 174.900 0.019 0.000 0.977 253 G CA -0.072 45.049 45.100 0.036 0.000 0.641 253 G HN 0.629 nan 8.290 nan 0.000 0.533 254 N N 0.946 119.649 118.700 0.004 0.000 2.467 254 N HA 0.386 5.126 4.740 -0.000 0.000 0.262 254 N C -0.674 174.810 175.510 -0.043 0.000 1.234 254 N CA -1.455 51.582 53.050 -0.022 0.000 0.952 254 N CB 1.032 39.486 38.487 -0.055 0.000 1.158 254 N HN 0.058 nan 8.380 nan 0.000 0.463 255 P HA -0.139 nan 4.420 nan 0.000 0.221 255 P C 0.343 177.629 177.300 -0.023 0.000 1.145 255 P CA 1.172 64.302 63.100 0.050 0.000 0.795 255 P CB 0.123 31.939 31.700 0.193 0.000 0.775 256 N N -0.464 118.026 118.700 -0.349 0.000 2.370 256 N HA -0.060 4.680 4.740 -0.000 0.000 0.198 256 N C 1.039 176.318 175.510 -0.387 0.000 1.156 256 N CA 0.291 52.913 53.050 -0.715 0.000 0.839 256 N CB -0.282 37.496 38.487 -1.182 0.000 0.989 256 N HN 0.274 nan 8.380 nan 0.000 0.468 257 Q N -0.508 119.150 119.800 -0.237 0.000 2.118 257 Q HA 0.312 4.652 4.340 -0.000 0.000 0.219 257 Q C -0.400 175.546 176.000 -0.090 0.000 0.794 257 Q CA -0.237 55.542 55.803 -0.040 0.000 1.035 257 Q CB 0.745 29.519 28.738 0.060 0.000 1.177 257 Q HN 0.239 nan 8.270 nan 0.000 0.478 258 M N 0.370 119.761 119.600 -0.347 0.000 2.264 258 M HA 0.351 4.831 4.480 -0.000 0.000 0.352 258 M C -1.077 174.871 176.300 -0.586 0.000 1.173 258 M CA 0.170 55.325 55.300 -0.243 0.000 1.075 258 M CB 0.490 33.025 32.600 -0.109 0.000 1.621 258 M HN 0.026 nan 8.290 nan 0.000 0.457 259 W N 3.021 124.373 121.300 0.087 0.000 3.062 259 W HA 0.699 5.359 4.660 -0.000 0.000 0.336 259 W C -1.442 175.169 176.519 0.153 0.000 1.224 259 W CA -0.679 56.732 57.345 0.109 0.000 1.159 259 W CB 1.239 30.737 29.460 0.064 0.000 1.454 259 W HN 0.453 nan 8.180 nan 0.000 0.569 260 L N 4.126 125.611 121.223 0.437 0.000 2.611 260 L HA 0.511 4.851 4.340 -0.000 0.000 0.263 260 L C -2.743 174.320 176.870 0.320 0.000 0.969 260 L CA -1.854 53.181 54.840 0.325 0.000 0.894 260 L CB 1.664 43.865 42.059 0.237 0.000 1.229 260 L HN 0.037 nan 8.230 nan 0.000 0.416 261 P HA 0.336 nan 4.420 nan 0.000 0.286 261 P C -1.265 176.092 177.300 0.094 0.000 1.269 261 P CA -0.194 62.955 63.100 0.081 0.000 0.787 261 P CB 1.857 33.433 31.700 -0.206 0.000 0.920 262 V N 5.654 125.655 119.914 0.145 0.000 2.577 262 V HA 0.340 4.460 4.120 -0.000 0.000 0.303 262 V C -1.854 174.303 176.094 0.105 0.000 1.042 262 V CA -2.012 60.377 62.300 0.147 0.000 0.872 262 V CB 2.088 34.075 31.823 0.274 0.000 0.998 262 V HN 0.547 nan 8.190 nan 0.000 0.423 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P CA 0.000 63.126 63.100 0.044 0.000 0.800 263 P CB 0.000 31.714 31.700 0.024 0.000 0.726