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 2wl3_1_D DATA FIRST_RESID 2 DATA SEQUENCE AKVTELGYLG LSVSNLDAWR DYAAGIXGXQ VVDDGEDDRI YLRXDRWHHR DATA SEQUENCE IVLHADGSDD LAYIGWRVAG PVELDELAEQ LKNAGIPFEV ASDADAAERR DATA SEQUENCE VLGLVKLHDP GGNPTEIFYG PQVDTSSPFH PGRPXFGKFV TEGQGLGHII DATA SEQUENCE IREDDVEEAT RFYRLLGLEG AVEYKFXXXX XAVGTPVFXH CNDRHHSLAF DATA SEQUENCE GVGPXDKRIN HLXIEYTHLD DLGYAHDLVR QQKIDVTLQI GKHSNDEALT DATA SEQUENCE FYCANPSGWL WEPGWGSRPA PAQQEHYLRD IFGHD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.528 177.584 -0.093 0.000 1.274 2 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 2 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 3 K N 0.640 120.989 120.400 -0.084 0.000 2.482 3 K HA 0.694 5.016 4.320 0.003 0.000 0.257 3 K C -0.141 176.411 176.600 -0.080 0.000 0.969 3 K CA -0.891 55.340 56.287 -0.094 0.000 0.842 3 K CB 2.556 35.010 32.500 -0.077 0.000 1.359 3 K HN 1.112 nan 8.250 nan 0.000 0.441 4 V N -0.992 118.867 119.914 -0.092 0.000 2.843 4 V HA 0.123 4.245 4.120 0.003 0.000 0.305 4 V C 0.917 177.017 176.094 0.011 0.000 1.065 4 V CA 0.436 62.715 62.300 -0.035 0.000 1.116 4 V CB 0.964 32.772 31.823 -0.025 0.000 0.968 4 V HN 1.063 nan 8.190 nan 0.000 0.487 5 T N -0.303 114.280 114.554 0.048 0.000 3.000 5 T HA 0.313 4.665 4.350 0.003 0.000 0.248 5 T C 0.343 175.113 174.700 0.116 0.000 1.034 5 T CA 0.552 62.690 62.100 0.062 0.000 1.060 5 T CB -0.215 68.679 68.868 0.044 0.000 0.983 5 T HN 1.110 nan 8.240 nan 0.000 0.482 6 E N 0.264 120.569 120.200 0.175 0.000 2.416 6 E HA 0.477 4.829 4.350 0.003 0.000 0.280 6 E C -1.692 175.073 176.600 0.274 0.000 1.055 6 E CA -1.231 55.289 56.400 0.200 0.000 0.825 6 E CB 0.799 30.569 29.700 0.117 0.000 1.312 6 E HN 0.035 nan 8.360 nan 0.000 0.452 7 L N 2.703 124.014 121.223 0.148 0.000 2.433 7 L HA 0.391 4.733 4.340 0.003 0.000 0.284 7 L C 0.820 177.603 176.870 -0.145 0.000 1.120 7 L CA 0.812 55.536 54.840 -0.193 0.000 0.879 7 L CB 0.345 42.227 42.059 -0.295 0.000 1.232 7 L HN 0.849 nan 8.230 nan 0.000 0.454 8 G N 5.059 113.848 108.800 -0.018 0.000 2.395 8 G HA2 -0.038 3.924 3.960 0.003 0.000 0.214 8 G HA3 -0.038 3.924 3.960 0.003 0.000 0.214 8 G C -0.040 174.946 174.900 0.143 0.000 1.177 8 G CA 0.982 46.241 45.100 0.265 0.000 0.794 8 G HN 0.667 nan 8.290 nan 0.000 0.532 9 Y N -2.338 118.013 120.300 0.086 0.000 2.625 9 Y HA 0.749 5.300 4.550 0.003 0.000 0.338 9 Y C -1.348 174.539 175.900 -0.021 0.000 1.123 9 Y CA -1.799 56.319 58.100 0.029 0.000 1.046 9 Y CB 1.174 39.700 38.460 0.111 0.000 1.299 9 Y HN -0.066 nan 8.280 nan 0.000 0.464 10 L N 2.033 123.400 121.223 0.240 0.000 2.386 10 L HA 0.790 5.132 4.340 0.003 0.000 0.271 10 L C -0.034 176.805 176.870 -0.051 0.000 0.993 10 L CA -1.186 53.689 54.840 0.060 0.000 0.819 10 L CB 2.386 44.438 42.059 -0.011 0.000 1.294 10 L HN 1.030 nan 8.230 nan 0.000 0.414 11 G N 3.237 111.710 108.800 -0.544 0.000 2.343 11 G HA2 0.691 4.653 3.960 0.003 0.000 0.319 11 G HA3 0.691 4.653 3.960 0.003 0.000 0.319 11 G C -0.837 173.792 174.900 -0.452 0.000 1.126 11 G CA -0.406 44.143 45.100 -0.919 0.000 0.889 11 G HN 0.363 nan 8.290 nan 0.000 0.457 12 L N 1.405 122.508 121.223 -0.200 0.000 2.346 12 L HA 0.461 4.803 4.340 0.003 0.000 0.274 12 L C 0.079 176.917 176.870 -0.053 0.000 1.007 12 L CA -0.845 53.935 54.840 -0.101 0.000 0.818 12 L CB 2.310 44.298 42.059 -0.119 0.000 1.284 12 L HN 0.375 nan 8.230 nan 0.000 0.424 13 S N 2.305 117.999 115.700 -0.011 0.000 2.438 13 S HA 0.581 5.053 4.470 0.003 0.000 0.293 13 S C -0.235 174.384 174.600 0.032 0.000 1.141 13 S CA -0.658 57.552 58.200 0.018 0.000 1.080 13 S CB 1.413 64.627 63.200 0.023 0.000 0.978 13 S HN 0.435 nan 8.310 nan 0.000 0.479 14 V N 0.995 120.906 119.914 -0.006 0.000 2.962 14 V HA 0.744 4.866 4.120 0.003 0.000 0.313 14 V C 0.550 176.685 176.094 0.068 0.000 1.099 14 V CA -0.665 61.651 62.300 0.026 0.000 0.971 14 V CB 1.837 33.540 31.823 -0.200 0.000 1.028 14 V HN 0.761 nan 8.190 nan 0.000 0.430 15 S N 0.964 116.738 115.700 0.123 0.000 2.503 15 S HA 0.252 4.724 4.470 0.003 0.000 0.215 15 S C 0.644 175.298 174.600 0.090 0.000 1.003 15 S CA 0.443 58.696 58.200 0.089 0.000 0.910 15 S CB -0.251 62.997 63.200 0.080 0.000 0.790 15 S HN 0.908 nan 8.310 nan 0.000 0.514 16 N N 0.874 119.663 118.700 0.148 0.000 2.648 16 N HA 0.389 5.131 4.740 0.003 0.000 0.261 16 N C 0.339 175.971 175.510 0.202 0.000 1.138 16 N CA -0.279 52.849 53.050 0.130 0.000 0.804 16 N CB 0.766 39.298 38.487 0.076 0.000 1.237 16 N HN 0.183 nan 8.380 nan 0.000 0.532 17 L N 0.723 122.022 121.223 0.127 0.000 2.012 17 L HA -0.171 4.171 4.340 0.003 0.000 0.210 17 L C 1.283 178.237 176.870 0.140 0.000 1.073 17 L CA 1.233 56.145 54.840 0.120 0.000 0.748 17 L CB -0.060 42.023 42.059 0.040 0.000 0.891 17 L HN 0.424 nan 8.230 nan 0.000 0.431 18 D N 0.078 120.530 120.400 0.087 0.000 2.104 18 D HA -0.191 4.451 4.640 0.003 0.000 0.194 18 D C 2.172 178.508 176.300 0.062 0.000 0.994 18 D CA 1.631 55.670 54.000 0.065 0.000 0.830 18 D CB -0.024 40.799 40.800 0.037 0.000 0.959 18 D HN 0.348 nan 8.370 nan 0.000 0.452 19 A N 0.062 122.904 122.820 0.038 0.000 1.902 19 A HA -0.160 4.162 4.320 0.003 0.000 0.217 19 A C 2.160 179.697 177.584 -0.079 0.000 1.181 19 A CA 1.101 53.110 52.037 -0.046 0.000 0.623 19 A CB -1.212 17.718 19.000 -0.117 0.000 0.818 19 A HN 0.290 nan 8.150 nan 0.000 0.443 20 W N 0.001 121.259 121.300 -0.070 0.000 2.374 20 W HA -0.104 4.558 4.660 0.003 0.000 0.288 20 W C 2.624 179.145 176.519 0.004 0.000 1.218 20 W CA 1.516 58.821 57.345 -0.067 0.000 1.245 20 W CB -0.064 29.343 29.460 -0.087 0.000 1.126 20 W HN 0.265 nan 8.180 nan 0.000 0.545 21 R N -0.109 120.524 120.500 0.221 0.000 2.066 21 R HA -0.143 4.199 4.340 0.003 0.000 0.232 21 R C 1.599 177.965 176.300 0.109 0.000 1.131 21 R CA 1.709 57.900 56.100 0.153 0.000 0.955 21 R CB -0.677 29.685 30.300 0.104 0.000 0.851 21 R HN 0.108 nan 8.270 nan 0.000 0.432 22 D N -0.274 120.170 120.400 0.074 0.000 2.144 22 D HA -0.185 4.457 4.640 0.003 0.000 0.199 22 D C 1.562 177.889 176.300 0.045 0.000 0.984 22 D CA 1.167 55.195 54.000 0.045 0.000 0.834 22 D CB -0.272 40.540 40.800 0.020 0.000 0.955 22 D HN 0.208 nan 8.370 nan 0.000 0.465 23 Y N 1.215 121.440 120.300 -0.125 0.000 2.114 23 Y HA -0.023 4.529 4.550 0.004 0.000 0.284 23 Y C 2.310 178.153 175.900 -0.096 0.000 1.119 23 Y CA 1.860 59.833 58.100 -0.213 0.000 1.108 23 Y CB -0.456 37.687 38.460 -0.528 0.000 0.995 23 Y HN -0.061 nan 8.280 nan 0.000 0.491 24 A N -0.041 122.818 122.820 0.065 0.000 1.929 24 A HA 0.049 4.371 4.320 0.003 0.000 0.216 24 A C 2.210 179.903 177.584 0.182 0.000 1.176 24 A CA 1.711 53.836 52.037 0.146 0.000 0.628 24 A CB -1.260 17.974 19.000 0.389 0.000 0.816 24 A HN 0.587 nan 8.150 nan 0.000 0.444 25 A N -0.892 122.020 122.820 0.153 0.000 1.887 25 A HA 0.362 4.684 4.320 0.003 0.000 0.210 25 A C 2.362 180.003 177.584 0.096 0.000 1.221 25 A CA 1.307 53.429 52.037 0.141 0.000 0.635 25 A CB -1.254 17.814 19.000 0.113 0.000 0.881 25 A HN 0.646 nan 8.150 nan 0.000 0.456 26 G N -0.266 108.572 108.800 0.063 0.000 2.432 26 G HA2 0.072 4.034 3.960 0.003 0.000 0.219 26 G HA3 0.072 4.034 3.960 0.003 0.000 0.219 26 G C 0.831 175.765 174.900 0.058 0.000 1.135 26 G CA 0.797 45.926 45.100 0.048 0.000 0.767 26 G HN 0.432 nan 8.290 nan 0.000 0.550 32 V N 3.825 123.805 119.914 0.110 0.000 2.455 32 V HA 0.313 4.435 4.120 0.003 0.000 0.273 32 V C -0.140 176.008 176.094 0.091 0.000 1.045 32 V CA -0.187 62.177 62.300 0.107 0.000 0.976 32 V CB 1.205 33.082 31.823 0.091 0.000 0.993 32 V HN 0.530 nan 8.190 nan 0.000 0.475 33 V N 4.409 124.387 119.914 0.107 0.000 2.357 33 V HA 0.420 4.542 4.120 0.003 0.000 0.284 33 V C -0.435 175.764 176.094 0.176 0.000 1.018 33 V CA -0.505 61.847 62.300 0.087 0.000 0.841 33 V CB 1.752 33.546 31.823 -0.049 0.000 0.991 33 V HN 0.908 nan 8.190 nan 0.000 0.437 34 D N 3.088 123.566 120.400 0.131 0.000 2.462 34 D HA 0.321 4.963 4.640 0.003 0.000 0.245 34 D C 0.011 176.389 176.300 0.129 0.000 1.122 34 D CA -0.389 53.690 54.000 0.131 0.000 0.864 34 D CB 1.659 42.503 40.800 0.073 0.000 1.098 34 D HN 0.435 nan 8.370 nan 0.000 0.541 35 D N 2.473 122.985 120.400 0.187 0.000 2.325 35 D HA 0.222 4.865 4.640 0.003 0.000 0.225 35 D C 1.553 177.911 176.300 0.097 0.000 1.096 35 D CA 0.627 54.713 54.000 0.144 0.000 0.844 35 D CB 0.603 41.511 40.800 0.178 0.000 0.925 35 D HN 0.740 nan 8.370 nan 0.000 0.513 36 G N 0.990 109.837 108.800 0.078 0.000 2.254 36 G HA2 -0.266 3.696 3.960 0.003 0.000 0.225 36 G HA3 -0.266 3.696 3.960 0.003 0.000 0.225 36 G C 0.265 175.186 174.900 0.035 0.000 1.003 36 G CA -0.403 44.725 45.100 0.047 0.000 0.622 36 G HN 0.368 nan 8.290 nan 0.000 0.507 37 E N 1.353 121.580 120.200 0.044 0.000 2.568 37 E HA 0.288 4.640 4.350 0.003 0.000 0.262 37 E C 1.194 177.790 176.600 -0.007 0.000 0.961 37 E CA 0.683 57.093 56.400 0.017 0.000 0.945 37 E CB 0.381 30.088 29.700 0.011 0.000 0.924 37 E HN 0.629 nan 8.360 nan 0.000 0.467 38 D N 1.513 121.909 120.400 -0.007 0.000 2.277 38 D HA -0.147 4.495 4.640 0.003 0.000 0.208 38 D C 0.604 176.892 176.300 -0.019 0.000 0.962 38 D CA 0.699 54.694 54.000 -0.008 0.000 0.865 38 D CB 0.140 40.941 40.800 0.001 0.000 0.939 38 D HN 0.467 nan 8.370 nan 0.000 0.510 39 D N -0.233 120.149 120.400 -0.031 0.000 2.469 39 D HA 0.062 4.704 4.640 0.003 0.000 0.215 39 D C 0.342 176.585 176.300 -0.095 0.000 1.154 39 D CA -0.448 53.534 54.000 -0.029 0.000 0.832 39 D CB 0.107 40.915 40.800 0.014 0.000 1.008 39 D HN 0.423 nan 8.370 nan 0.000 0.506 40 R N -0.120 120.275 120.500 -0.176 0.000 2.690 40 R HA 0.628 4.970 4.340 0.003 0.000 0.269 40 R C -1.393 174.689 176.300 -0.363 0.000 1.037 40 R CA -0.999 54.885 56.100 -0.361 0.000 0.877 40 R CB 0.782 30.712 30.300 -0.616 0.000 1.255 40 R HN 0.063 nan 8.270 nan 0.000 0.467 41 I N -2.139 118.162 120.570 -0.449 0.000 3.174 41 I HA 0.648 4.820 4.170 0.003 0.000 0.313 41 I C -1.444 174.366 176.117 -0.513 0.000 1.155 41 I CA -1.483 59.609 61.300 -0.348 0.000 0.977 41 I CB 2.207 40.140 38.000 -0.112 0.000 1.248 41 I HN 0.607 nan 8.210 nan 0.000 0.453 42 Y N 1.646 121.890 120.300 -0.093 0.000 2.549 42 Y HA 0.769 5.321 4.550 0.003 0.000 0.339 42 Y C -0.628 175.267 175.900 -0.007 0.000 1.053 42 Y CA -0.966 57.081 58.100 -0.089 0.000 1.105 42 Y CB 1.966 40.359 38.460 -0.111 0.000 1.258 42 Y HN 0.290 nan 8.280 nan 0.000 0.478 43 L N 2.551 123.902 121.223 0.213 0.000 2.362 43 L HA 0.631 4.973 4.340 0.003 0.000 0.275 43 L C -0.246 176.740 176.870 0.193 0.000 0.998 43 L CA -0.705 54.249 54.840 0.191 0.000 0.820 43 L CB 2.049 44.219 42.059 0.185 0.000 1.270 43 L HN 0.617 nan 8.230 nan 0.000 0.415 47 R N -1.239 119.356 120.500 0.159 0.000 2.165 47 R HA -0.108 4.234 4.340 0.003 0.000 0.254 47 R C 0.241 176.746 176.300 0.342 0.000 1.153 47 R CA 1.559 57.813 56.100 0.257 0.000 0.971 47 R CB -0.491 29.970 30.300 0.269 0.000 0.878 47 R HN 0.347 nan 8.270 nan 0.000 0.449 48 W N 0.818 122.137 121.300 0.032 0.000 2.209 48 W HA -0.056 4.606 4.660 0.003 0.000 0.344 48 W C 1.687 178.230 176.519 0.040 0.000 1.285 48 W CA -0.119 57.239 57.345 0.021 0.000 1.267 48 W CB -0.263 29.177 29.460 -0.035 0.000 1.167 48 W HN 0.202 nan 8.180 nan 0.000 0.574 49 H N 1.026 120.186 119.070 0.150 0.000 2.362 49 H HA -0.220 4.338 4.556 0.003 0.000 0.294 49 H C 0.777 176.210 175.328 0.175 0.000 1.113 49 H CA 2.747 58.852 56.048 0.094 0.000 1.253 49 H CB 0.049 29.817 29.762 0.010 0.000 1.363 49 H HN 0.396 nan 8.280 nan 0.000 0.494 50 H N -3.826 115.351 119.070 0.178 0.000 3.037 50 H HA 0.360 4.918 4.556 0.004 0.000 0.336 50 H C -0.127 175.355 175.328 0.256 0.000 1.323 50 H CA -0.990 55.145 56.048 0.145 0.000 1.159 50 H CB 0.948 30.823 29.762 0.189 0.000 1.882 50 H HN 0.067 nan 8.280 nan 0.000 0.535 51 R N 0.762 121.340 120.500 0.130 0.000 2.316 51 R HA 0.434 4.776 4.340 0.003 0.000 0.201 51 R C 0.123 176.550 176.300 0.213 0.000 0.888 51 R CA 0.149 56.274 56.100 0.042 0.000 1.041 51 R CB 0.779 30.976 30.300 -0.171 0.000 1.115 51 R HN 0.574 nan 8.270 nan 0.000 0.559 52 I N 0.804 121.555 120.570 0.302 0.000 2.619 52 I HA 0.292 4.464 4.170 0.003 0.000 0.292 52 I C -0.749 175.474 176.117 0.178 0.000 1.100 52 I CA -1.110 60.323 61.300 0.222 0.000 1.043 52 I CB 3.004 41.075 38.000 0.118 0.000 1.239 52 I HN -0.395 nan 8.210 nan 0.000 0.420 53 V N 6.371 126.296 119.914 0.017 0.000 2.459 53 V HA 0.448 4.570 4.120 0.003 0.000 0.295 53 V C -0.167 175.728 176.094 -0.332 0.000 1.029 53 V CA -0.597 61.550 62.300 -0.254 0.000 0.874 53 V CB 1.742 33.417 31.823 -0.246 0.000 0.985 53 V HN 0.443 nan 8.190 nan 0.000 0.438 54 L N 4.989 125.939 121.223 -0.454 0.000 2.277 54 L HA 0.499 4.841 4.340 0.003 0.000 0.284 54 L C -0.227 176.394 176.870 -0.415 0.000 1.028 54 L CA -0.420 54.171 54.840 -0.415 0.000 0.835 54 L CB 0.499 42.313 42.059 -0.408 0.000 1.215 54 L HN 0.626 nan 8.230 nan 0.000 0.425 55 H N 3.190 122.123 119.070 -0.227 0.000 2.594 55 H HA 0.245 4.803 4.556 0.003 0.000 0.304 55 H C 0.154 175.412 175.328 -0.116 0.000 1.068 55 H CA -0.382 55.577 56.048 -0.149 0.000 1.308 55 H CB 1.953 31.662 29.762 -0.088 0.000 1.409 55 H HN 0.678 nan 8.280 nan 0.000 0.460 56 A N 3.542 126.358 122.820 -0.006 0.000 3.033 56 A HA -0.004 4.318 4.320 0.003 0.000 0.250 56 A C 0.736 178.337 177.584 0.028 0.000 1.633 56 A CA -0.460 51.577 52.037 -0.001 0.000 1.290 56 A CB -0.834 18.155 19.000 -0.018 0.000 1.048 56 A HN 0.641 nan 8.150 nan 0.000 0.648 57 D N -1.195 119.232 120.400 0.045 0.000 2.349 57 D HA 0.233 4.875 4.640 0.003 0.000 0.224 57 D C 1.200 177.519 176.300 0.032 0.000 1.029 57 D CA 0.684 54.706 54.000 0.037 0.000 0.879 57 D CB -0.226 40.592 40.800 0.031 0.000 0.906 57 D HN 0.662 nan 8.370 nan 0.000 0.528 58 G N -1.051 107.771 108.800 0.036 0.000 2.179 58 G HA2 -0.288 3.674 3.960 0.003 0.000 0.260 58 G HA3 -0.288 3.674 3.960 0.003 0.000 0.260 58 G C 0.435 175.364 174.900 0.049 0.000 0.977 58 G CA 0.384 45.509 45.100 0.040 0.000 0.641 58 G HN 0.559 nan 8.290 nan 0.000 0.533 59 S N -0.404 115.327 115.700 0.052 0.000 2.713 59 S HA 0.622 5.094 4.470 0.003 0.000 0.283 59 S C -0.658 174.000 174.600 0.097 0.000 1.161 59 S CA -0.447 57.791 58.200 0.063 0.000 0.999 59 S CB 1.131 64.359 63.200 0.047 0.000 1.039 59 S HN 0.192 nan 8.310 nan 0.000 0.548 60 D N 1.943 122.419 120.400 0.126 0.000 2.552 60 D HA 0.405 5.047 4.640 0.003 0.000 0.285 60 D C -1.085 175.372 176.300 0.262 0.000 1.206 60 D CA -0.175 53.953 54.000 0.213 0.000 0.826 60 D CB 0.707 41.638 40.800 0.218 0.000 1.179 60 D HN 0.389 nan 8.370 nan 0.000 0.508 61 D N -0.033 120.487 120.400 0.200 0.000 2.946 61 D HA 0.244 4.886 4.640 0.003 0.000 0.337 61 D C -1.224 175.093 176.300 0.028 0.000 1.332 61 D CA -0.595 53.455 54.000 0.083 0.000 0.935 61 D CB 1.638 42.445 40.800 0.011 0.000 1.440 61 D HN 0.041 nan 8.370 nan 0.000 0.540 62 L N 0.911 122.076 121.223 -0.098 0.000 2.380 62 L HA 0.589 4.931 4.340 0.003 0.000 0.273 62 L C 0.759 177.587 176.870 -0.069 0.000 1.138 62 L CA 0.456 55.232 54.840 -0.107 0.000 0.832 62 L CB 1.116 43.083 42.059 -0.155 0.000 1.124 62 L HN 0.515 nan 8.230 nan 0.000 0.454 63 A N 4.443 127.188 122.820 -0.126 0.000 1.963 63 A HA 0.294 4.616 4.320 0.003 0.000 0.207 63 A C -0.372 177.246 177.584 0.057 0.000 1.243 63 A CA 0.947 52.932 52.037 -0.087 0.000 0.728 63 A CB -0.057 18.826 19.000 -0.194 0.000 0.895 63 A HN 0.813 nan 8.150 nan 0.000 0.467 64 Y N -3.101 117.219 120.300 0.033 0.000 2.641 64 Y HA 0.707 5.259 4.550 0.003 0.000 0.333 64 Y C -1.227 174.702 175.900 0.049 0.000 1.174 64 Y CA -1.794 56.334 58.100 0.048 0.000 1.057 64 Y CB 0.508 39.016 38.460 0.079 0.000 1.322 64 Y HN -0.037 nan 8.280 nan 0.000 0.457 65 I N 2.231 122.905 120.570 0.174 0.000 2.362 65 I HA 0.650 4.822 4.170 0.003 0.000 0.289 65 I C 0.199 176.212 176.117 -0.174 0.000 0.994 65 I CA -0.904 60.357 61.300 -0.065 0.000 1.158 65 I CB 1.988 39.932 38.000 -0.092 0.000 1.315 65 I HN 0.945 nan 8.210 nan 0.000 0.451 66 G N 5.543 114.034 108.800 -0.516 0.000 2.335 66 G HA2 0.490 4.452 3.960 0.003 0.000 0.314 66 G HA3 0.490 4.452 3.960 0.003 0.000 0.314 66 G C -1.641 172.992 174.900 -0.445 0.000 1.129 66 G CA -0.320 44.327 45.100 -0.755 0.000 0.912 66 G HN 0.527 nan 8.290 nan 0.000 0.443 67 W N 1.897 123.272 121.300 0.125 0.000 2.429 67 W HA 0.517 5.179 4.660 0.003 0.000 0.314 67 W C 0.709 177.114 176.519 -0.189 0.000 1.062 67 W CA -1.025 56.355 57.345 0.058 0.000 1.211 67 W CB 1.428 30.917 29.460 0.049 0.000 1.305 67 W HN 0.303 nan 8.180 nan 0.000 0.476 68 R N 2.644 123.039 120.500 -0.175 0.000 2.441 68 R HA 0.489 4.831 4.340 0.003 0.000 0.284 68 R C -0.243 175.886 176.300 -0.285 0.000 1.070 68 R CA -0.313 55.345 56.100 -0.737 0.000 1.047 68 R CB 0.796 30.892 30.300 -0.341 0.000 1.016 68 R HN 0.536 nan 8.270 nan 0.000 0.477 69 V N 0.322 120.061 119.914 -0.293 0.000 3.113 69 V HA 0.615 4.737 4.120 0.003 0.000 0.316 69 V C 0.678 176.731 176.094 -0.068 0.000 1.125 69 V CA -0.152 62.079 62.300 -0.114 0.000 1.026 69 V CB 1.505 33.282 31.823 -0.077 0.000 1.080 69 V HN 0.885 nan 8.190 nan 0.000 0.444 70 A N 0.836 123.626 122.820 -0.050 0.000 1.969 70 A HA 0.604 4.926 4.320 0.003 0.000 0.218 70 A C 1.312 178.876 177.584 -0.035 0.000 1.169 70 A CA 1.536 53.555 52.037 -0.030 0.000 0.635 70 A CB -0.784 18.194 19.000 -0.036 0.000 0.810 70 A HN 2.209 nan 8.150 nan 0.000 0.445 71 G N -3.135 105.585 108.800 -0.134 0.000 2.428 71 G HA2 0.409 4.371 3.960 0.003 0.000 0.304 71 G HA3 0.409 4.371 3.960 0.003 0.000 0.304 71 G C -2.586 171.800 174.900 -0.857 0.000 1.303 71 G CA 0.148 45.004 45.100 -0.407 0.000 0.825 71 G HN -0.165 nan 8.290 nan 0.000 0.484 72 P HA -0.034 nan 4.420 nan 0.000 0.218 72 P C 1.918 179.000 177.300 -0.363 0.000 1.149 72 P CA 1.139 63.693 63.100 -0.910 0.000 0.817 72 P CB 0.191 31.537 31.700 -0.591 0.000 0.785 73 V N 0.696 120.444 119.914 -0.277 0.000 2.307 73 V HA -0.202 3.920 4.120 0.003 0.000 0.245 73 V C 2.516 178.526 176.094 -0.140 0.000 1.045 73 V CA 2.079 64.284 62.300 -0.159 0.000 1.024 73 V CB -1.423 30.328 31.823 -0.120 0.000 0.651 73 V HN 0.067 nan 8.190 nan 0.000 0.449 74 E N 0.132 120.239 120.200 -0.156 0.000 2.110 74 E HA -0.202 4.150 4.350 0.003 0.000 0.193 74 E C 1.924 178.456 176.600 -0.113 0.000 0.988 74 E CA 0.922 57.249 56.400 -0.122 0.000 0.804 74 E CB -0.455 29.178 29.700 -0.111 0.000 0.745 74 E HN 0.399 nan 8.360 nan 0.000 0.458 75 L N 1.105 122.255 121.223 -0.121 0.000 2.042 75 L HA -0.203 4.140 4.340 0.003 0.000 0.210 75 L C 1.275 178.102 176.870 -0.073 0.000 1.076 75 L CA 1.992 56.797 54.840 -0.059 0.000 0.749 75 L CB -0.469 41.616 42.059 0.044 0.000 0.893 75 L HN 0.016 nan 8.230 nan 0.000 0.432 76 D N -0.727 119.629 120.400 -0.074 0.000 2.097 76 D HA -0.188 4.454 4.640 0.003 0.000 0.195 76 D C 2.111 178.368 176.300 -0.072 0.000 0.989 76 D CA 1.471 55.439 54.000 -0.054 0.000 0.827 76 D CB 0.007 40.784 40.800 -0.038 0.000 0.966 76 D HN 0.445 nan 8.370 nan 0.000 0.456 77 E N -0.391 119.761 120.200 -0.081 0.000 2.118 77 E HA -0.170 4.182 4.350 0.003 0.000 0.195 77 E C 1.795 178.327 176.600 -0.113 0.000 0.992 77 E CA 0.412 56.762 56.400 -0.083 0.000 0.804 77 E CB 0.003 29.656 29.700 -0.079 0.000 0.741 77 E HN 0.132 nan 8.360 nan 0.000 0.458 78 L N 0.536 121.676 121.223 -0.139 0.000 2.072 78 L HA -0.032 4.310 4.340 0.003 0.000 0.205 78 L C 2.147 178.848 176.870 -0.281 0.000 1.079 78 L CA 1.767 56.494 54.840 -0.189 0.000 0.752 78 L CB -0.793 41.160 42.059 -0.177 0.000 0.906 78 L HN 0.039 nan 8.230 nan 0.000 0.436 79 A N -0.961 121.668 122.820 -0.317 0.000 1.908 79 A HA -0.253 4.069 4.320 0.003 0.000 0.218 79 A C 2.259 179.638 177.584 -0.341 0.000 1.181 79 A CA 1.816 53.502 52.037 -0.584 0.000 0.627 79 A CB -0.582 18.211 19.000 -0.345 0.000 0.818 79 A HN 0.468 nan 8.150 nan 0.000 0.445 80 E N -0.160 119.967 120.200 -0.122 0.000 2.106 80 E HA -0.169 4.183 4.350 0.003 0.000 0.192 80 E C 2.182 178.760 176.600 -0.036 0.000 0.984 80 E CA 1.508 57.896 56.400 -0.019 0.000 0.806 80 E CB -0.265 29.427 29.700 -0.014 0.000 0.750 80 E HN 0.722 nan 8.360 nan 0.000 0.458 81 Q N -0.366 119.376 119.800 -0.097 0.000 2.084 81 Q HA -0.141 4.201 4.340 0.003 0.000 0.202 81 Q C 2.263 178.212 176.000 -0.085 0.000 0.978 81 Q CA 1.396 57.142 55.803 -0.095 0.000 0.844 81 Q CB -0.116 28.543 28.738 -0.132 0.000 0.898 81 Q HN 0.328 nan 8.270 nan 0.000 0.426 82 L N 0.484 121.624 121.223 -0.140 0.000 2.017 82 L HA -0.217 4.125 4.340 0.003 0.000 0.208 82 L C 2.524 179.493 176.870 0.165 0.000 1.073 82 L CA 1.301 56.105 54.840 -0.061 0.000 0.745 82 L CB -0.455 41.440 42.059 -0.274 0.000 0.894 82 L HN 0.153 nan 8.230 nan 0.000 0.432 83 K N 0.279 120.854 120.400 0.291 0.000 2.063 83 K HA -0.198 4.124 4.320 0.003 0.000 0.208 83 K C 1.894 178.573 176.600 0.131 0.000 1.048 83 K CA 1.697 58.169 56.287 0.308 0.000 0.928 83 K CB 0.001 32.684 32.500 0.305 0.000 0.713 83 K HN 0.246 nan 8.250 nan 0.000 0.442 84 N N 0.257 119.002 118.700 0.075 0.000 2.381 84 N HA -0.097 4.645 4.740 0.003 0.000 0.182 84 N C 1.219 176.745 175.510 0.027 0.000 1.025 84 N CA 1.168 54.240 53.050 0.035 0.000 0.888 84 N CB -0.053 38.440 38.487 0.010 0.000 0.965 84 N HN 0.308 nan 8.380 nan 0.000 0.438 85 A N -0.481 122.358 122.820 0.032 0.000 2.238 85 A HA 0.437 4.759 4.320 0.003 0.000 0.210 85 A C 1.506 179.118 177.584 0.047 0.000 1.179 85 A CA 0.797 52.850 52.037 0.026 0.000 0.827 85 A CB -0.123 18.880 19.000 0.005 0.000 0.856 85 A HN 0.276 nan 8.150 nan 0.000 0.488 86 G N -0.840 108.000 108.800 0.067 0.000 2.157 86 G HA2 -0.203 3.759 3.960 0.003 0.000 0.248 86 G HA3 -0.203 3.759 3.960 0.003 0.000 0.248 86 G C 0.067 175.019 174.900 0.087 0.000 0.979 86 G CA 0.161 45.299 45.100 0.063 0.000 0.650 86 G HN 0.456 nan 8.290 nan 0.000 0.529 87 I N 3.297 123.951 120.570 0.139 0.000 2.337 87 I HA 0.265 4.437 4.170 0.003 0.000 0.291 87 I C -1.475 174.794 176.117 0.252 0.000 1.046 87 I CA -2.134 59.278 61.300 0.186 0.000 1.324 87 I CB 1.004 39.142 38.000 0.230 0.000 1.409 87 I HN -0.074 nan 8.210 nan 0.000 0.494 88 P HA 0.093 nan 4.420 nan 0.000 0.265 88 P C -0.961 176.472 177.300 0.222 0.000 1.193 88 P CA 0.358 63.512 63.100 0.089 0.000 0.765 88 P CB 0.320 32.046 31.700 0.044 0.000 0.823 89 F N -1.042 118.947 119.950 0.065 0.000 2.715 89 F HA 0.699 5.228 4.527 0.004 0.000 0.318 89 F C -1.093 174.743 175.800 0.059 0.000 1.141 89 F CA -1.368 56.676 58.000 0.074 0.000 0.950 89 F CB 1.787 40.830 39.000 0.072 0.000 1.374 89 F HN 0.269 nan 8.300 nan 0.000 0.477 90 E N 1.442 121.800 120.200 0.264 0.000 2.241 90 E HA 0.474 4.826 4.350 0.003 0.000 0.263 90 E C -1.877 174.869 176.600 0.243 0.000 0.882 90 E CA -0.824 55.659 56.400 0.139 0.000 0.769 90 E CB 2.466 32.222 29.700 0.094 0.000 1.185 90 E HN 0.678 nan 8.360 nan 0.000 0.415 91 V N 3.793 123.836 119.914 0.214 0.000 2.397 91 V HA 0.206 4.328 4.120 0.003 0.000 0.262 91 V C 0.788 176.953 176.094 0.118 0.000 1.047 91 V CA -0.071 62.346 62.300 0.196 0.000 1.003 91 V CB 0.219 32.153 31.823 0.186 0.000 1.037 91 V HN 0.753 nan 8.190 nan 0.000 0.480 92 A N 5.236 128.121 122.820 0.108 0.000 2.507 92 A HA 0.420 4.742 4.320 0.003 0.000 0.235 92 A C 0.958 178.574 177.584 0.052 0.000 1.070 92 A CA 0.282 52.358 52.037 0.065 0.000 0.768 92 A CB 0.127 19.158 19.000 0.052 0.000 1.011 92 A HN 1.063 nan 8.150 nan 0.000 0.502 93 S N 0.844 116.563 115.700 0.031 0.000 2.624 93 S HA 0.179 4.651 4.470 0.003 0.000 0.263 93 S C 0.460 175.069 174.600 0.015 0.000 1.287 93 S CA 0.121 58.335 58.200 0.024 0.000 0.990 93 S CB 0.582 63.790 63.200 0.014 0.000 0.950 93 S HN 0.620 nan 8.310 nan 0.000 0.561 94 D N 1.358 121.765 120.400 0.012 0.000 2.133 94 D HA -0.096 4.546 4.640 0.003 0.000 0.195 94 D C 2.129 178.419 176.300 -0.016 0.000 0.997 94 D CA 1.988 55.987 54.000 -0.002 0.000 0.840 94 D CB -0.759 40.041 40.800 0.001 0.000 0.947 94 D HN 0.720 nan 8.370 nan 0.000 0.452 95 A N 0.534 123.346 122.820 -0.013 0.000 1.969 95 A HA -0.147 4.175 4.320 0.003 0.000 0.218 95 A C 1.764 179.332 177.584 -0.027 0.000 1.169 95 A CA 1.397 53.422 52.037 -0.019 0.000 0.635 95 A CB -0.170 18.822 19.000 -0.013 0.000 0.810 95 A HN 0.080 nan 8.150 nan 0.000 0.445 96 D N 0.139 120.525 120.400 -0.022 0.000 2.149 96 D HA 0.010 4.652 4.640 0.003 0.000 0.201 96 D C 2.237 178.509 176.300 -0.047 0.000 0.972 96 D CA 1.304 55.285 54.000 -0.032 0.000 0.835 96 D CB -0.297 40.492 40.800 -0.018 0.000 0.966 96 D HN 0.418 nan 8.370 nan 0.000 0.476 97 A N 1.377 124.174 122.820 -0.038 0.000 1.902 97 A HA -0.033 4.289 4.320 0.003 0.000 0.217 97 A C 2.336 179.868 177.584 -0.087 0.000 1.181 97 A CA 1.980 53.983 52.037 -0.056 0.000 0.623 97 A CB -0.575 18.394 19.000 -0.051 0.000 0.818 97 A HN 0.227 nan 8.150 nan 0.000 0.443 98 A N -0.406 122.369 122.820 -0.075 0.000 1.933 98 A HA -0.181 4.141 4.320 0.003 0.000 0.218 98 A C 2.025 179.555 177.584 -0.090 0.000 1.175 98 A CA 1.714 53.700 52.037 -0.085 0.000 0.628 98 A CB -0.531 18.431 19.000 -0.064 0.000 0.814 98 A HN 0.661 nan 8.150 nan 0.000 0.444 99 E N -0.277 119.881 120.200 -0.071 0.000 2.085 99 E HA -0.226 4.126 4.350 0.003 0.000 0.194 99 E C 1.774 178.328 176.600 -0.078 0.000 0.994 99 E CA 1.020 57.386 56.400 -0.057 0.000 0.801 99 E CB -0.075 29.599 29.700 -0.043 0.000 0.743 99 E HN 0.411 nan 8.360 nan 0.000 0.453 100 R N 0.023 120.447 120.500 -0.127 0.000 2.299 100 R HA 0.043 4.385 4.340 0.003 0.000 0.197 100 R C 0.204 176.389 176.300 -0.192 0.000 0.971 100 R CA 0.165 56.142 56.100 -0.205 0.000 1.030 100 R CB 0.007 30.136 30.300 -0.283 0.000 0.932 100 R HN 0.128 nan 8.270 nan 0.000 0.477 101 R N -0.466 119.933 120.500 -0.169 0.000 3.418 101 R HA -0.102 4.240 4.340 0.003 0.000 0.274 101 R C -0.061 176.112 176.300 -0.212 0.000 1.108 101 R CA 0.870 56.850 56.100 -0.199 0.000 0.741 101 R CB -3.059 27.109 30.300 -0.221 0.000 1.223 101 R HN 0.294 nan 8.270 nan 0.000 0.434 102 V N -4.134 115.666 119.914 -0.190 0.000 3.141 102 V HA 0.590 4.712 4.120 0.003 0.000 0.312 102 V C 1.454 177.429 176.094 -0.199 0.000 1.157 102 V CA -1.143 61.054 62.300 -0.172 0.000 1.041 102 V CB 2.471 34.242 31.823 -0.088 0.000 1.071 102 V HN -0.007 nan 8.190 nan 0.000 0.441 103 L N 1.061 122.085 121.223 -0.332 0.000 2.253 103 L HA 0.566 4.908 4.340 0.003 0.000 0.205 103 L C 1.223 177.848 176.870 -0.408 0.000 1.078 103 L CA 1.341 55.950 54.840 -0.384 0.000 0.805 103 L CB 0.031 41.816 42.059 -0.456 0.000 0.963 103 L HN 0.962 nan 8.230 nan 0.000 0.459 104 G N -0.077 108.347 108.800 -0.628 0.000 2.682 104 G HA2 0.584 4.546 3.960 0.003 0.000 0.300 104 G HA3 0.584 4.546 3.960 0.003 0.000 0.300 104 G C -2.144 172.777 174.900 0.035 0.000 1.391 104 G CA -0.237 44.762 45.100 -0.169 0.000 0.990 104 G HN -0.134 nan 8.290 nan 0.000 0.501 105 L N 1.683 122.984 121.223 0.129 0.000 2.526 105 L HA 0.752 5.094 4.340 0.003 0.000 0.263 105 L C -1.429 175.541 176.870 0.167 0.000 0.943 105 L CA -0.632 54.315 54.840 0.177 0.000 0.859 105 L CB 2.305 44.437 42.059 0.122 0.000 1.313 105 L HN 0.431 nan 8.230 nan 0.000 0.406 106 V N 4.692 124.716 119.914 0.184 0.000 2.459 106 V HA 0.553 4.675 4.120 0.003 0.000 0.295 106 V C -0.318 175.879 176.094 0.170 0.000 1.029 106 V CA -0.669 61.734 62.300 0.172 0.000 0.874 106 V CB 1.889 33.777 31.823 0.108 0.000 0.985 106 V HN 0.710 nan 8.190 nan 0.000 0.438 107 K N 5.965 126.465 120.400 0.167 0.000 2.182 107 K HA 0.866 5.188 4.320 0.003 0.000 0.262 107 K C -0.746 175.947 176.600 0.154 0.000 0.957 107 K CA -0.470 55.889 56.287 0.121 0.000 0.842 107 K CB 1.926 34.466 32.500 0.066 0.000 1.099 107 K HN 0.656 nan 8.250 nan 0.000 0.438 108 L N -1.417 119.862 121.223 0.093 0.000 2.947 108 L HA 0.593 4.935 4.340 0.003 0.000 0.272 108 L C -1.437 175.386 176.870 -0.080 0.000 1.071 108 L CA -1.206 53.719 54.840 0.142 0.000 0.987 108 L CB 1.503 43.720 42.059 0.264 0.000 1.577 108 L HN 0.517 nan 8.230 nan 0.000 0.373 109 H N -0.360 118.754 119.070 0.074 0.000 2.768 109 H HA 0.545 5.103 4.556 0.004 0.000 0.371 109 H C -1.308 173.847 175.328 -0.288 0.000 1.151 109 H CA -0.404 55.621 56.048 -0.038 0.000 1.165 109 H CB 1.605 31.335 29.762 -0.053 0.000 1.722 109 H HN 0.784 nan 8.280 nan 0.000 0.543 110 D N 1.895 122.084 120.400 -0.352 0.000 2.398 110 D HA 0.082 4.724 4.640 0.003 0.000 0.247 110 D C -1.779 174.136 176.300 -0.641 0.000 1.227 110 D CA -2.163 51.199 54.000 -1.063 0.000 0.980 110 D CB 0.315 40.609 40.800 -0.842 0.000 1.106 110 D HN 0.201 nan 8.370 nan 0.000 0.493 111 P HA 0.090 nan 4.420 nan 0.000 0.225 111 P C 1.182 178.344 177.300 -0.229 0.000 1.148 111 P CA 1.320 64.212 63.100 -0.347 0.000 0.779 111 P CB 0.057 31.585 31.700 -0.286 0.000 0.780 112 G N -1.374 107.290 108.800 -0.227 0.000 2.985 112 G HA2 0.263 4.226 3.960 0.003 0.000 0.209 112 G HA3 0.263 4.226 3.960 0.003 0.000 0.209 112 G C 1.121 175.966 174.900 -0.091 0.000 1.165 112 G CA 0.366 45.380 45.100 -0.143 0.000 0.776 112 G HN 0.362 nan 8.290 nan 0.000 0.541 113 G N -0.227 108.522 108.800 -0.085 0.000 2.157 113 G HA2 -0.263 3.699 3.960 0.003 0.000 0.248 113 G HA3 -0.263 3.699 3.960 0.003 0.000 0.248 113 G C 0.105 175.082 174.900 0.128 0.000 0.979 113 G CA -0.039 45.053 45.100 -0.014 0.000 0.650 113 G HN 0.597 nan 8.290 nan 0.000 0.529 114 N N 2.199 120.945 118.700 0.076 0.000 2.452 114 N HA 0.455 5.197 4.740 0.003 0.000 0.266 114 N C -2.678 172.895 175.510 0.105 0.000 1.175 114 N CA -1.193 51.919 53.050 0.102 0.000 0.945 114 N CB 0.971 39.503 38.487 0.075 0.000 1.063 114 N HN 0.100 nan 8.380 nan 0.000 0.472 115 P HA 0.040 nan 4.420 nan 0.000 0.267 115 P C -0.915 176.388 177.300 0.005 0.000 1.209 115 P CA 0.247 63.227 63.100 -0.201 0.000 0.763 115 P CB 0.711 32.390 31.700 -0.034 0.000 0.816 116 T N 3.296 117.844 114.554 -0.010 0.000 2.848 116 T HA 0.397 4.749 4.350 0.003 0.000 0.285 116 T C -0.538 174.287 174.700 0.210 0.000 0.995 116 T CA -0.658 61.577 62.100 0.225 0.000 0.970 116 T CB 1.400 70.475 68.868 0.345 0.000 0.976 116 T HN 0.289 nan 8.240 nan 0.000 0.441 117 E N 1.981 122.345 120.200 0.274 0.000 2.256 117 E HA 0.630 4.982 4.350 0.003 0.000 0.267 117 E C -0.889 175.921 176.600 0.351 0.000 0.892 117 E CA -0.813 55.740 56.400 0.256 0.000 0.775 117 E CB 2.400 32.237 29.700 0.228 0.000 1.207 117 E HN 0.472 nan 8.360 nan 0.000 0.420 118 I N 3.350 124.108 120.570 0.313 0.000 2.447 118 I HA 0.443 4.615 4.170 0.003 0.000 0.287 118 I C -0.886 175.424 176.117 0.322 0.000 1.023 118 I CA -0.837 60.636 61.300 0.288 0.000 1.083 118 I CB 0.708 38.790 38.000 0.137 0.000 1.245 118 I HN 0.456 nan 8.210 nan 0.000 0.434 119 F N 5.861 125.904 119.950 0.156 0.000 2.626 119 F HA 0.787 5.316 4.527 0.003 0.000 0.311 119 F C -1.387 174.529 175.800 0.193 0.000 1.088 119 F CA -1.117 56.974 58.000 0.151 0.000 0.949 119 F CB 1.366 40.462 39.000 0.160 0.000 1.322 119 F HN 0.405 nan 8.300 nan 0.000 0.461 120 Y N -0.390 119.957 120.300 0.079 0.000 2.570 120 Y HA 0.764 5.316 4.550 0.003 0.000 0.345 120 Y C 0.197 176.186 175.900 0.150 0.000 1.014 120 Y CA -1.697 56.384 58.100 -0.031 0.000 1.063 120 Y CB 1.804 40.239 38.460 -0.042 0.000 1.272 120 Y HN 1.508 nan 8.280 nan 0.000 0.477 121 G N 2.538 111.380 108.800 0.071 0.000 2.417 121 G HA2 -0.172 3.790 3.960 0.003 0.000 0.291 121 G HA3 -0.172 3.790 3.960 0.003 0.000 0.291 121 G C -2.709 172.120 174.900 -0.118 0.000 1.094 121 G CA -0.511 44.559 45.100 -0.050 0.000 1.146 121 G HN 0.675 nan 8.290 nan 0.000 0.519 122 P HA 0.121 nan 4.420 nan 0.000 0.269 122 P C 0.199 177.252 177.300 -0.412 0.000 1.215 122 P CA -0.070 62.777 63.100 -0.422 0.000 0.780 122 P CB 0.786 31.787 31.700 -1.165 0.000 0.898 123 Q N 1.374 120.980 119.800 -0.324 0.000 2.289 123 Q HA 0.242 4.584 4.340 0.003 0.000 0.273 123 Q C -1.124 174.764 176.000 -0.187 0.000 1.029 123 Q CA -0.128 55.546 55.803 -0.215 0.000 0.896 123 Q CB 0.313 28.937 28.738 -0.189 0.000 1.182 123 Q HN 0.210 nan 8.270 nan 0.000 0.385 124 V N 4.518 124.357 119.914 -0.124 0.000 2.495 124 V HA 0.184 4.306 4.120 0.003 0.000 0.298 124 V C -0.905 175.215 176.094 0.043 0.000 1.031 124 V CA -0.766 61.516 62.300 -0.030 0.000 0.871 124 V CB 1.952 33.747 31.823 -0.046 0.000 0.988 124 V HN 0.778 nan 8.190 nan 0.000 0.432 125 D N 3.204 123.667 120.400 0.105 0.000 2.518 125 D HA 0.240 4.882 4.640 0.003 0.000 0.230 125 D C 1.111 177.470 176.300 0.099 0.000 1.138 125 D CA -0.030 54.030 54.000 0.099 0.000 0.964 125 D CB 1.444 42.317 40.800 0.121 0.000 1.011 125 D HN 0.482 nan 8.370 nan 0.000 0.517 126 T N -0.486 114.115 114.554 0.077 0.000 2.904 126 T HA -0.126 4.226 4.350 0.003 0.000 0.267 126 T C 1.936 176.678 174.700 0.069 0.000 1.059 126 T CA 1.171 63.318 62.100 0.078 0.000 1.137 126 T CB 0.145 69.051 68.868 0.063 0.000 0.879 126 T HN 0.366 nan 8.240 nan 0.000 0.467 127 S N 0.138 115.871 115.700 0.055 0.000 2.562 127 S HA 0.166 4.638 4.470 0.003 0.000 0.221 127 S C 0.924 175.550 174.600 0.044 0.000 0.975 127 S CA -0.220 58.007 58.200 0.044 0.000 0.918 127 S CB 0.058 63.277 63.200 0.032 0.000 0.772 127 S HN 0.165 nan 8.310 nan 0.000 0.531 128 S N 3.065 118.801 115.700 0.059 0.000 2.653 128 S HA 0.567 5.039 4.470 0.003 0.000 0.272 128 S C -2.978 171.675 174.600 0.088 0.000 1.221 128 S CA -1.564 56.669 58.200 0.055 0.000 1.149 128 S CB 0.484 63.714 63.200 0.050 0.000 1.029 128 S HN 0.175 nan 8.310 nan 0.000 0.481 129 P HA 0.128 nan 4.420 nan 0.000 0.269 129 P C -0.304 177.106 177.300 0.183 0.000 1.209 129 P CA -0.378 62.804 63.100 0.137 0.000 0.776 129 P CB 0.140 31.901 31.700 0.101 0.000 0.876 130 F N 3.203 123.222 119.950 0.114 0.000 2.612 130 F HA 0.042 4.571 4.527 0.003 0.000 0.389 130 F C 0.222 176.129 175.800 0.179 0.000 1.055 130 F CA 0.468 58.551 58.000 0.138 0.000 1.232 130 F CB -0.104 38.982 39.000 0.143 0.000 1.044 130 F HN 0.342 nan 8.300 nan 0.000 0.560 131 H N 7.934 126.581 119.070 -0.705 0.000 2.860 131 H HA 0.450 5.008 4.556 0.003 0.000 0.312 131 H C -2.631 172.217 175.328 -0.799 0.000 0.995 131 H CA -2.629 53.060 56.048 -0.599 0.000 1.311 131 H CB 0.921 30.527 29.762 -0.261 0.000 1.478 131 H HN 0.377 nan 8.280 nan 0.000 0.508 132 P HA 0.090 nan 4.420 nan 0.000 0.269 132 P C 0.890 177.941 177.300 -0.416 0.000 1.215 132 P CA 0.081 62.795 63.100 -0.644 0.000 0.780 132 P CB 1.093 32.605 31.700 -0.313 0.000 0.898 133 G N 1.791 110.507 108.800 -0.140 0.000 2.650 133 G HA2 -0.000 3.962 3.960 0.003 0.000 0.214 133 G HA3 -0.000 3.962 3.960 0.003 0.000 0.214 133 G C 0.558 175.417 174.900 -0.067 0.000 1.136 133 G CA 0.129 45.185 45.100 -0.073 0.000 0.789 133 G HN 0.632 nan 8.290 nan 0.000 0.536 134 R N -1.395 119.050 120.500 -0.091 0.000 2.817 134 R HA 0.696 5.038 4.340 0.003 0.000 0.268 134 R C -3.263 172.892 176.300 -0.242 0.000 1.027 134 R CA -1.811 54.225 56.100 -0.107 0.000 0.928 134 R CB -0.277 30.025 30.300 0.003 0.000 1.228 134 R HN -0.199 nan 8.270 nan 0.000 0.469 138 G N 0.347 108.976 108.800 -0.285 0.000 3.356 138 G HA2 0.666 4.628 3.960 0.003 0.000 0.178 138 G HA3 0.666 4.628 3.960 0.003 0.000 0.178 138 G C -0.661 174.215 174.900 -0.038 0.000 1.175 138 G CA -0.248 44.707 45.100 -0.242 0.000 0.840 138 G HN -0.055 nan 8.290 nan 0.000 0.658 139 K N -1.395 119.026 120.400 0.035 0.000 2.175 139 K HA 0.531 4.853 4.320 0.003 0.000 0.257 139 K C -1.565 174.930 176.600 -0.175 0.000 1.026 139 K CA -0.685 55.571 56.287 -0.052 0.000 0.866 139 K CB 1.355 33.881 32.500 0.044 0.000 1.474 139 K HN 0.243 nan 8.250 nan 0.000 0.442 140 F N 0.704 120.645 119.950 -0.013 0.000 2.432 140 F HA 0.298 4.827 4.527 0.004 0.000 0.329 140 F C 0.257 176.007 175.800 -0.084 0.000 1.076 140 F CA -0.893 57.061 58.000 -0.077 0.000 1.018 140 F CB 1.266 40.128 39.000 -0.231 0.000 1.201 140 F HN -0.053 nan 8.300 nan 0.000 0.489 141 V N 1.635 121.613 119.914 0.106 0.000 2.372 141 V HA 0.208 4.330 4.120 0.003 0.000 0.261 141 V C 0.502 176.568 176.094 -0.047 0.000 1.055 141 V CA 0.412 62.721 62.300 0.015 0.000 0.930 141 V CB 0.240 32.054 31.823 -0.016 0.000 1.031 141 V HN 1.022 nan 8.190 nan 0.000 0.479 142 T N 0.097 114.609 114.554 -0.070 0.000 3.046 142 T HA 0.211 4.563 4.350 0.003 0.000 0.270 142 T C 0.377 175.011 174.700 -0.111 0.000 0.920 142 T CA -0.271 61.742 62.100 -0.144 0.000 0.874 142 T CB 0.084 68.796 68.868 -0.260 0.000 1.214 142 T HN 0.458 nan 8.240 nan 0.000 0.536 143 E N 1.311 121.482 120.200 -0.049 0.000 2.265 143 E HA 0.457 4.809 4.350 0.003 0.000 0.272 143 E C 1.333 177.936 176.600 0.005 0.000 1.067 143 E CA 1.044 57.441 56.400 -0.006 0.000 0.900 143 E CB -0.103 29.609 29.700 0.020 0.000 1.017 143 E HN 0.540 nan 8.360 nan 0.000 0.431 144 G N 3.895 112.713 108.800 0.030 0.000 2.186 144 G HA2 -0.372 3.590 3.960 0.003 0.000 0.266 144 G HA3 -0.372 3.590 3.960 0.003 0.000 0.266 144 G C 0.739 175.652 174.900 0.023 0.000 0.982 144 G CA 0.800 45.925 45.100 0.043 0.000 0.670 144 G HN 0.635 nan 8.290 nan 0.000 0.533 145 Q N -0.693 119.099 119.800 -0.013 0.000 2.214 145 Q HA 0.425 4.767 4.340 0.003 0.000 0.229 145 Q C 1.377 177.353 176.000 -0.040 0.000 0.835 145 Q CA 0.424 56.217 55.803 -0.018 0.000 0.953 145 Q CB 1.260 29.978 28.738 -0.033 0.000 1.131 145 Q HN 1.565 nan 8.270 nan 0.000 0.501 146 G N 1.361 110.106 108.800 -0.092 0.000 2.760 146 G HA2 -0.284 3.678 3.960 0.003 0.000 0.246 146 G HA3 -0.284 3.678 3.960 0.003 0.000 0.246 146 G C 0.262 175.016 174.900 -0.244 0.000 1.359 146 G CA -0.097 44.908 45.100 -0.158 0.000 0.861 146 G HN 0.262 nan 8.290 nan 0.000 0.541 147 L N -1.603 119.450 121.223 -0.283 0.000 2.313 147 L HA 0.631 4.973 4.340 0.003 0.000 0.214 147 L C 1.452 178.144 176.870 -0.297 0.000 1.119 147 L CA 2.080 56.724 54.840 -0.326 0.000 0.809 147 L CB -0.514 41.349 42.059 -0.327 0.000 0.933 147 L HN 2.429 nan 8.230 nan 0.000 0.449 148 G N -0.973 107.690 108.800 -0.228 0.000 2.403 148 G HA2 0.185 4.147 3.960 0.003 0.000 0.223 148 G HA3 0.185 4.147 3.960 0.003 0.000 0.223 148 G C -1.504 173.321 174.900 -0.125 0.000 1.287 148 G CA -0.220 44.741 45.100 -0.232 0.000 0.982 148 G HN 0.752 nan 8.290 nan 0.000 0.471 149 H N -0.859 118.122 119.070 -0.148 0.000 2.961 149 H HA 0.767 5.325 4.556 0.003 0.000 0.371 149 H C -1.003 174.263 175.328 -0.102 0.000 1.190 149 H CA -0.678 55.315 56.048 -0.091 0.000 1.138 149 H CB 2.317 32.008 29.762 -0.118 0.000 1.816 149 H HN 1.078 nan 8.280 nan 0.000 0.551 150 I N 0.195 120.849 120.570 0.139 0.000 2.647 150 I HA 0.503 4.675 4.170 0.003 0.000 0.295 150 I C -1.045 175.034 176.117 -0.064 0.000 1.078 150 I CA -1.256 60.014 61.300 -0.050 0.000 1.048 150 I CB 2.461 40.418 38.000 -0.072 0.000 1.239 150 I HN 0.440 nan 8.210 nan 0.000 0.421 151 I N 6.294 126.726 120.570 -0.229 0.000 2.315 151 I HA 0.458 4.630 4.170 0.003 0.000 0.291 151 I C -0.034 176.040 176.117 -0.072 0.000 1.006 151 I CA -0.639 60.580 61.300 -0.135 0.000 1.265 151 I CB 1.420 39.359 38.000 -0.102 0.000 1.387 151 I HN 0.583 nan 8.210 nan 0.000 0.475 152 I N 3.357 123.929 120.570 0.004 0.000 2.910 152 I HA 0.596 4.768 4.170 0.003 0.000 0.310 152 I C -0.152 175.985 176.117 0.032 0.000 1.043 152 I CA -1.123 60.178 61.300 0.002 0.000 1.053 152 I CB 1.767 39.785 38.000 0.029 0.000 1.242 152 I HN 0.542 nan 8.210 nan 0.000 0.452 153 R N 2.540 123.034 120.500 -0.009 0.000 2.390 153 R HA 0.352 4.694 4.340 0.003 0.000 0.291 153 R C -1.054 175.219 176.300 -0.045 0.000 1.070 153 R CA -0.133 55.961 56.100 -0.011 0.000 1.014 153 R CB 0.720 31.006 30.300 -0.024 0.000 1.007 153 R HN 0.693 nan 8.270 nan 0.000 0.466 154 E N 2.259 122.427 120.200 -0.052 0.000 2.314 154 E HA 0.164 4.516 4.350 0.003 0.000 0.272 154 E C -0.406 176.157 176.600 -0.061 0.000 0.884 154 E CA -0.034 56.294 56.400 -0.119 0.000 0.753 154 E CB 1.956 31.489 29.700 -0.278 0.000 1.213 154 E HN 0.833 nan 8.360 nan 0.000 0.432 155 D N 1.099 121.458 120.400 -0.068 0.000 2.355 155 D HA -0.058 4.584 4.640 0.003 0.000 0.206 155 D C 0.089 176.369 176.300 -0.034 0.000 1.010 155 D CA 0.378 54.355 54.000 -0.040 0.000 0.875 155 D CB 0.415 41.190 40.800 -0.041 0.000 0.966 155 D HN 0.141 nan 8.370 nan 0.000 0.512 156 D N 0.025 120.390 120.400 -0.057 0.000 2.420 156 D HA 0.293 4.935 4.640 0.003 0.000 0.255 156 D C 1.251 177.530 176.300 -0.036 0.000 1.185 156 D CA -0.299 53.678 54.000 -0.038 0.000 0.904 156 D CB 1.729 42.501 40.800 -0.047 0.000 1.102 156 D HN 0.028 nan 8.370 nan 0.000 0.534 157 V N 3.248 123.180 119.914 0.030 0.000 2.343 157 V HA -0.211 3.911 4.120 0.003 0.000 0.247 157 V C 2.288 178.473 176.094 0.152 0.000 1.051 157 V CA 1.635 64.011 62.300 0.126 0.000 1.036 157 V CB -0.192 31.740 31.823 0.181 0.000 0.654 157 V HN 0.467 nan 8.190 nan 0.000 0.451 158 E N 0.365 120.620 120.200 0.091 0.000 2.072 158 E HA -0.199 4.153 4.350 0.003 0.000 0.191 158 E C 2.175 178.817 176.600 0.070 0.000 0.985 158 E CA 1.487 57.938 56.400 0.085 0.000 0.801 158 E CB -0.201 29.530 29.700 0.051 0.000 0.750 158 E HN 0.634 nan 8.360 nan 0.000 0.452 159 E N -0.406 119.811 120.200 0.027 0.000 2.051 159 E HA -0.214 4.138 4.350 0.003 0.000 0.192 159 E C 1.978 178.588 176.600 0.016 0.000 0.991 159 E CA 1.012 57.417 56.400 0.008 0.000 0.799 159 E CB -0.205 29.474 29.700 -0.036 0.000 0.748 159 E HN 0.364 nan 8.360 nan 0.000 0.449 160 A N 0.624 123.416 122.820 -0.048 0.000 1.877 160 A HA -0.205 4.117 4.320 0.003 0.000 0.216 160 A C 2.378 180.114 177.584 0.253 0.000 1.186 160 A CA 2.076 54.050 52.037 -0.105 0.000 0.620 160 A CB -0.985 17.629 19.000 -0.644 0.000 0.822 160 A HN 0.224 nan 8.150 nan 0.000 0.443 161 T N -0.005 114.757 114.554 0.346 0.000 2.652 161 T HA -0.190 4.163 4.350 0.003 0.000 0.267 161 T C 2.034 176.872 174.700 0.230 0.000 1.039 161 T CA 1.670 64.011 62.100 0.403 0.000 1.153 161 T CB -0.311 68.729 68.868 0.287 0.000 0.863 161 T HN 0.533 nan 8.240 nan 0.000 0.428 162 R N -0.022 120.564 120.500 0.142 0.000 2.105 162 R HA -0.056 4.286 4.340 0.003 0.000 0.239 162 R C 2.263 178.594 176.300 0.051 0.000 1.135 162 R CA 1.462 57.606 56.100 0.073 0.000 0.967 162 R CB -0.629 29.702 30.300 0.053 0.000 0.861 162 R HN 0.402 nan 8.270 nan 0.000 0.442 163 F N 0.486 120.378 119.950 -0.098 0.000 2.102 163 F HA -0.239 4.290 4.527 0.003 0.000 0.298 163 F C 1.738 177.365 175.800 -0.288 0.000 1.105 163 F CA 1.446 59.306 58.000 -0.233 0.000 1.239 163 F CB -0.267 38.515 39.000 -0.363 0.000 0.991 163 F HN -0.090 nan 8.300 nan 0.000 0.474 164 Y N 0.538 120.864 120.300 0.043 0.000 2.314 164 Y HA -0.052 4.500 4.550 0.004 0.000 0.293 164 Y C 2.521 178.287 175.900 -0.224 0.000 1.129 164 Y CA 1.299 59.323 58.100 -0.127 0.000 1.201 164 Y CB -0.540 37.955 38.460 0.059 0.000 0.999 164 Y HN -0.033 nan 8.280 nan 0.000 0.541 165 R N -0.641 119.849 120.500 -0.017 0.000 2.092 165 R HA -0.158 4.184 4.340 0.003 0.000 0.231 165 R C 2.084 178.291 176.300 -0.156 0.000 1.119 165 R CA 1.233 57.284 56.100 -0.082 0.000 0.970 165 R CB -0.749 29.524 30.300 -0.045 0.000 0.864 165 R HN 0.286 nan 8.270 nan 0.000 0.440 166 L N 0.803 121.898 121.223 -0.214 0.000 2.131 166 L HA -0.144 4.198 4.340 0.003 0.000 0.210 166 L C 1.864 178.538 176.870 -0.327 0.000 1.092 166 L CA 1.441 56.124 54.840 -0.262 0.000 0.759 166 L CB -0.192 41.686 42.059 -0.302 0.000 0.903 166 L HN 0.062 nan 8.230 nan 0.000 0.435 167 L N -0.930 120.032 121.223 -0.435 0.000 2.313 167 L HA 0.172 4.514 4.340 0.003 0.000 0.214 167 L C 1.793 178.491 176.870 -0.287 0.000 1.119 167 L CA 1.324 55.908 54.840 -0.427 0.000 0.809 167 L CB -0.380 41.330 42.059 -0.582 0.000 0.933 167 L HN 0.446 nan 8.230 nan 0.000 0.449 168 G N -2.235 106.426 108.800 -0.232 0.000 2.421 168 G HA2 -0.170 3.792 3.960 0.003 0.000 0.188 168 G HA3 -0.170 3.792 3.960 0.003 0.000 0.188 168 G C 0.147 174.956 174.900 -0.153 0.000 1.001 168 G CA -0.306 44.695 45.100 -0.166 0.000 0.693 168 G HN 0.097 nan 8.290 nan 0.000 0.479 169 L N 1.402 122.515 121.223 -0.183 0.000 2.483 169 L HA 0.534 4.876 4.340 0.003 0.000 0.275 169 L C 0.675 177.429 176.870 -0.195 0.000 1.220 169 L CA 0.620 55.348 54.840 -0.186 0.000 0.833 169 L CB 0.493 42.433 42.059 -0.199 0.000 1.102 169 L HN 0.223 nan 8.230 nan 0.000 0.490 170 E N 0.133 120.139 120.200 -0.323 0.000 2.248 170 E HA 0.758 5.110 4.350 0.003 0.000 0.267 170 E C -0.301 176.007 176.600 -0.486 0.000 0.877 170 E CA -0.447 55.736 56.400 -0.361 0.000 0.759 170 E CB 2.121 31.617 29.700 -0.340 0.000 1.182 170 E HN 0.725 nan 8.360 nan 0.000 0.418 171 G N 0.657 109.309 108.800 -0.247 0.000 2.317 171 G HA2 0.604 4.566 3.960 0.003 0.000 0.293 171 G HA3 0.604 4.566 3.960 0.003 0.000 0.293 171 G C -1.719 173.138 174.900 -0.070 0.000 1.287 171 G CA -0.028 44.977 45.100 -0.160 0.000 0.850 171 G HN 0.709 nan 8.290 nan 0.000 0.515 172 A N -1.876 120.922 122.820 -0.037 0.000 2.467 172 A HA 0.813 5.135 4.320 0.003 0.000 0.301 172 A C -0.640 176.946 177.584 0.003 0.000 1.126 172 A CA 0.049 52.074 52.037 -0.020 0.000 0.632 172 A CB 0.370 19.361 19.000 -0.015 0.000 1.331 172 A HN 1.947 nan 8.150 nan 0.000 0.482 173 V N 1.193 121.112 119.914 0.007 0.000 2.694 173 V HA 0.105 4.227 4.120 0.003 0.000 0.306 173 V C 1.001 177.130 176.094 0.058 0.000 1.054 173 V CA 1.184 63.510 62.300 0.044 0.000 1.161 173 V CB 0.694 32.523 31.823 0.009 0.000 0.916 173 V HN 0.944 nan 8.190 nan 0.000 0.490 174 E N 2.116 122.386 120.200 0.117 0.000 2.508 174 E HA 0.188 4.540 4.350 0.003 0.000 0.217 174 E C -0.955 175.531 176.600 -0.189 0.000 0.896 174 E CA 0.166 56.533 56.400 -0.056 0.000 1.118 174 E CB 0.974 30.552 29.700 -0.203 0.000 1.133 174 E HN 0.741 nan 8.360 nan 0.000 0.526 175 Y N 0.362 120.784 120.300 0.202 0.000 2.477 175 Y HA 0.397 4.949 4.550 0.003 0.000 0.347 175 Y C -0.460 175.531 175.900 0.151 0.000 0.981 175 Y CA -0.938 57.281 58.100 0.198 0.000 1.033 175 Y CB 1.693 40.250 38.460 0.163 0.000 1.245 175 Y HN -0.364 nan 8.280 nan 0.000 0.455 176 K N 2.673 123.267 120.400 0.322 0.000 2.367 176 K HA 0.782 5.104 4.320 0.003 0.000 0.263 176 K C -0.821 175.893 176.600 0.190 0.000 1.000 176 K CA -0.125 56.282 56.287 0.200 0.000 0.891 176 K CB 0.657 33.245 32.500 0.147 0.000 1.117 176 K HN 0.567 nan 8.250 nan 0.000 0.443 184 V N 2.045 121.978 119.914 0.032 0.000 2.539 184 V HA 0.355 4.477 4.120 0.003 0.000 0.300 184 V C 1.316 177.436 176.094 0.043 0.000 1.019 184 V CA 1.235 63.559 62.300 0.039 0.000 1.160 184 V CB 0.497 32.341 31.823 0.036 0.000 0.901 184 V HN 1.213 nan 8.190 nan 0.000 0.481 185 G N 3.138 111.970 108.800 0.053 0.000 2.389 185 G HA2 0.639 4.601 3.960 0.003 0.000 0.328 185 G HA3 0.639 4.601 3.960 0.003 0.000 0.328 185 G C -0.057 174.891 174.900 0.080 0.000 1.133 185 G CA -0.110 45.025 45.100 0.059 0.000 0.891 185 G HN 0.879 nan 8.290 nan 0.000 0.485 186 T N -0.126 114.477 114.554 0.081 0.000 3.305 186 T HA 0.480 4.832 4.350 0.003 0.000 0.348 186 T C -2.833 171.927 174.700 0.101 0.000 1.394 186 T CA -1.530 60.628 62.100 0.096 0.000 1.549 186 T CB 1.364 70.267 68.868 0.058 0.000 0.962 186 T HN 0.261 nan 8.240 nan 0.000 0.609 187 P HA 0.300 nan 4.420 nan 0.000 0.268 187 P C -0.357 176.973 177.300 0.050 0.000 1.205 187 P CA -0.370 62.774 63.100 0.073 0.000 0.771 187 P CB 0.736 32.552 31.700 0.192 0.000 0.858 188 V N 4.149 123.902 119.914 -0.268 0.000 2.483 188 V HA 0.464 4.586 4.120 0.003 0.000 0.295 188 V C 0.019 175.719 176.094 -0.657 0.000 1.035 188 V CA -0.138 61.957 62.300 -0.341 0.000 0.896 188 V CB 0.692 32.237 31.823 -0.465 0.000 0.986 188 V HN 0.421 nan 8.190 nan 0.000 0.447 192 C N 0.426 119.829 119.300 0.172 0.000 3.722 192 C HA 0.449 4.911 4.460 0.003 0.000 0.279 192 C C -0.109 174.947 174.990 0.110 0.000 1.819 192 C CA 0.267 59.341 59.018 0.094 0.000 1.744 192 C CB -1.648 26.123 27.740 0.051 0.000 3.247 192 C HN 0.926 nan 8.230 nan 0.000 0.549 193 N N -0.809 117.969 118.700 0.131 0.000 3.496 193 N HA 0.224 4.966 4.740 0.003 0.000 0.331 193 N C -0.469 175.060 175.510 0.032 0.000 1.532 193 N CA -0.237 52.857 53.050 0.073 0.000 0.863 193 N CB -0.230 38.297 38.487 0.065 0.000 1.927 193 N HN -0.168 nan 8.380 nan 0.000 0.529 194 D N -0.833 119.569 120.400 0.004 0.000 2.348 194 D HA -0.056 4.586 4.640 0.003 0.000 0.216 194 D C 0.067 176.345 176.300 -0.036 0.000 0.970 194 D CA 0.617 54.598 54.000 -0.032 0.000 0.889 194 D CB 0.032 40.816 40.800 -0.026 0.000 0.912 194 D HN 0.317 nan 8.370 nan 0.000 0.524 195 R N 1.067 121.566 120.500 -0.002 0.000 2.442 195 R HA -0.042 4.300 4.340 0.003 0.000 0.291 195 R C 1.671 177.988 176.300 0.029 0.000 1.069 195 R CA -0.241 55.868 56.100 0.015 0.000 1.022 195 R CB 0.466 30.783 30.300 0.029 0.000 0.976 195 R HN 0.089 nan 8.270 nan 0.000 0.443 196 H N 3.479 122.517 119.070 -0.055 0.000 2.292 196 H HA -0.213 4.344 4.556 0.003 0.000 0.292 196 H C -0.330 175.061 175.328 0.104 0.000 1.100 196 H CA 2.593 58.619 56.048 -0.037 0.000 1.238 196 H CB 0.160 29.911 29.762 -0.018 0.000 1.355 196 H HN 0.793 nan 8.280 nan 0.000 0.484 197 H N -3.888 115.338 119.070 0.260 0.000 3.016 197 H HA 0.472 5.030 4.556 0.004 0.000 0.362 197 H C 0.087 175.534 175.328 0.198 0.000 1.233 197 H CA -0.266 55.916 56.048 0.224 0.000 1.124 197 H CB 1.334 31.276 29.762 0.300 0.000 1.850 197 H HN -0.101 nan 8.280 nan 0.000 0.549 198 S N 0.550 116.427 115.700 0.295 0.000 2.505 198 S HA 0.171 4.643 4.470 0.003 0.000 0.216 198 S C -0.428 174.375 174.600 0.339 0.000 1.018 198 S CA 0.004 58.377 58.200 0.288 0.000 0.911 198 S CB 0.224 63.643 63.200 0.366 0.000 0.818 198 S HN 0.517 nan 8.310 nan 0.000 0.497 199 L N 0.968 122.381 121.223 0.317 0.000 2.493 199 L HA 0.813 5.155 4.340 0.003 0.000 0.265 199 L C -1.600 175.190 176.870 -0.134 0.000 0.954 199 L CA -0.368 54.559 54.840 0.146 0.000 0.844 199 L CB 1.554 43.671 42.059 0.097 0.000 1.302 199 L HN -0.026 nan 8.230 nan 0.000 0.405 200 A N 3.763 126.411 122.820 -0.287 0.000 2.515 200 A HA 0.944 5.266 4.320 0.003 0.000 0.298 200 A C -1.462 175.840 177.584 -0.470 0.000 1.059 200 A CA -0.369 51.198 52.037 -0.783 0.000 0.698 200 A CB 1.189 19.386 19.000 -1.338 0.000 1.289 200 A HN 0.900 nan 8.150 nan 0.000 0.404 201 F N -1.806 117.912 119.950 -0.386 0.000 2.789 201 F HA 0.774 5.303 4.527 0.004 0.000 0.319 201 F C 0.800 176.499 175.800 -0.167 0.000 1.168 201 F CA -0.606 57.265 58.000 -0.215 0.000 0.934 201 F CB 1.026 39.954 39.000 -0.120 0.000 1.375 201 F HN 1.733 nan 8.300 nan 0.000 0.480 202 G N 0.070 108.998 108.800 0.213 0.000 2.204 202 G HA2 -0.094 3.868 3.960 0.003 0.000 0.244 202 G HA3 -0.094 3.868 3.960 0.003 0.000 0.244 202 G C 0.098 175.030 174.900 0.053 0.000 1.062 202 G CA 0.168 45.346 45.100 0.131 0.000 0.798 202 G HN 1.766 nan 8.290 nan 0.000 0.496 203 V N -2.500 117.435 119.914 0.036 0.000 3.649 203 V HA 0.654 4.776 4.120 0.003 0.000 0.275 203 V C 1.499 177.614 176.094 0.035 0.000 1.281 203 V CA 0.876 63.192 62.300 0.026 0.000 1.143 203 V CB -0.287 31.546 31.823 0.017 0.000 0.892 203 V HN 2.324 nan 8.190 nan 0.000 0.441 204 G N 0.937 109.761 108.800 0.040 0.000 2.384 204 G HA2 0.093 4.055 3.960 0.003 0.000 0.668 204 G HA3 0.093 4.055 3.960 0.003 0.000 0.668 204 G C -2.281 172.639 174.900 0.032 0.000 1.280 204 G CA -0.420 44.701 45.100 0.035 0.000 0.992 204 G HN 0.500 nan 8.290 nan 0.000 0.512 208 K N 0.064 120.466 120.400 0.004 0.000 2.280 208 K HA 0.591 4.913 4.320 0.003 0.000 0.234 208 K C 0.762 177.316 176.600 -0.078 0.000 1.028 208 K CA -0.797 55.467 56.287 -0.038 0.000 0.882 208 K CB 2.095 34.559 32.500 -0.060 0.000 1.194 208 K HN -0.200 nan 8.250 nan 0.000 0.458 209 R N 0.201 120.632 120.500 -0.116 0.000 2.115 209 R HA 0.093 4.435 4.340 0.003 0.000 0.226 209 R C 0.611 176.808 176.300 -0.172 0.000 1.100 209 R CA 0.887 56.917 56.100 -0.115 0.000 0.980 209 R CB -0.020 30.223 30.300 -0.096 0.000 0.875 209 R HN 0.444 nan 8.270 nan 0.000 0.445 210 I N 0.366 120.740 120.570 -0.327 0.000 2.465 210 I HA 0.094 4.266 4.170 0.003 0.000 0.291 210 I C 0.317 176.206 176.117 -0.380 0.000 1.014 210 I CA -0.406 60.636 61.300 -0.430 0.000 1.093 210 I CB 1.917 39.489 38.000 -0.714 0.000 1.267 210 I HN -0.133 nan 8.210 nan 0.000 0.431 211 N N 5.183 123.810 118.700 -0.121 0.000 2.349 211 N HA 0.061 4.803 4.740 0.003 0.000 0.180 211 N C -0.110 175.653 175.510 0.422 0.000 1.024 211 N CA 0.894 54.023 53.050 0.133 0.000 0.869 211 N CB 0.249 38.840 38.487 0.173 0.000 1.022 211 N HN 0.743 nan 8.380 nan 0.000 0.433 212 H N -2.319 116.936 119.070 0.309 0.000 2.948 212 H HA 0.439 4.997 4.556 0.003 0.000 0.315 212 H C -1.716 173.834 175.328 0.369 0.000 1.360 212 H CA -0.941 55.418 56.048 0.518 0.000 1.125 212 H CB 0.602 30.657 29.762 0.487 0.000 1.844 212 H HN 0.107 nan 8.280 nan 0.000 0.529 216 E N 3.151 123.211 120.200 -0.234 0.000 2.234 216 E HA 0.537 4.889 4.350 0.003 0.000 0.266 216 E C -2.020 174.550 176.600 -0.050 0.000 0.877 216 E CA -0.624 55.698 56.400 -0.131 0.000 0.758 216 E CB 1.811 31.458 29.700 -0.088 0.000 1.170 216 E HN 0.563 nan 8.360 nan 0.000 0.415 217 Y N 1.470 121.877 120.300 0.178 0.000 2.352 217 Y HA 0.109 4.661 4.550 0.003 0.000 0.326 217 Y C 1.865 177.908 175.900 0.238 0.000 1.166 217 Y CA -0.191 58.004 58.100 0.160 0.000 1.182 217 Y CB 1.816 40.385 38.460 0.181 0.000 1.216 217 Y HN 0.668 nan 8.280 nan 0.000 0.474 218 T N -2.124 112.651 114.554 0.369 0.000 2.857 218 T HA -0.079 4.273 4.350 0.003 0.000 0.266 218 T C 0.210 175.192 174.700 0.470 0.000 1.048 218 T CA 1.174 63.466 62.100 0.320 0.000 1.139 218 T CB -0.405 68.627 68.868 0.273 0.000 0.874 218 T HN 0.541 nan 8.240 nan 0.000 0.455 219 H N 0.140 119.414 119.070 0.339 0.000 2.459 219 H HA 0.530 5.088 4.556 0.003 0.000 0.332 219 H C 0.655 175.900 175.328 -0.137 0.000 1.094 219 H CA -0.980 55.154 56.048 0.143 0.000 1.224 219 H CB 1.687 31.456 29.762 0.011 0.000 1.449 219 H HN -0.003 nan 8.280 nan 0.000 0.484 220 L N 1.902 122.745 121.223 -0.633 0.000 2.079 220 L HA -0.151 4.191 4.340 0.003 0.000 0.210 220 L C 1.335 177.899 176.870 -0.510 0.000 1.081 220 L CA 1.816 56.024 54.840 -1.053 0.000 0.752 220 L CB -0.288 40.902 42.059 -1.448 0.000 0.896 220 L HN 0.683 nan 8.230 nan 0.000 0.433 221 D N -0.255 119.848 120.400 -0.495 0.000 2.221 221 D HA -0.184 4.458 4.640 0.003 0.000 0.204 221 D C 1.701 177.814 176.300 -0.312 0.000 0.982 221 D CA 1.196 54.823 54.000 -0.621 0.000 0.857 221 D CB -0.085 39.862 40.800 -1.423 0.000 0.934 221 D HN 0.462 nan 8.370 nan 0.000 0.475 222 D N -0.162 120.102 120.400 -0.226 0.000 2.183 222 D HA -0.086 4.556 4.640 0.003 0.000 0.203 222 D C 2.139 178.134 176.300 -0.509 0.000 0.969 222 D CA 0.148 53.935 54.000 -0.356 0.000 0.842 222 D CB 0.018 40.378 40.800 -0.733 0.000 0.957 222 D HN 0.186 nan 8.370 nan 0.000 0.484 223 L N 0.677 121.735 121.223 -0.276 0.000 2.072 223 L HA 0.066 4.408 4.340 0.003 0.000 0.205 223 L C 2.179 179.175 176.870 0.209 0.000 1.079 223 L CA 1.792 56.713 54.840 0.136 0.000 0.752 223 L CB -0.738 41.499 42.059 0.297 0.000 0.906 223 L HN -0.002 nan 8.230 nan 0.000 0.436 224 G N -1.689 107.145 108.800 0.057 0.000 2.422 224 G HA2 -0.364 3.598 3.960 0.003 0.000 0.218 224 G HA3 -0.364 3.598 3.960 0.003 0.000 0.218 224 G C 1.592 176.575 174.900 0.139 0.000 1.146 224 G CA 0.958 46.092 45.100 0.058 0.000 0.769 224 G HN 0.523 nan 8.290 nan 0.000 0.547 225 Y N 1.756 122.080 120.300 0.041 0.000 2.181 225 Y HA -0.036 4.516 4.550 0.003 0.000 0.288 225 Y C 2.950 178.895 175.900 0.074 0.000 1.146 225 Y CA 1.631 59.776 58.100 0.075 0.000 1.164 225 Y CB -0.071 38.457 38.460 0.113 0.000 0.982 225 Y HN 0.255 nan 8.280 nan 0.000 0.515 226 A N -0.790 122.233 122.820 0.338 0.000 1.929 226 A HA -0.222 4.100 4.320 0.003 0.000 0.216 226 A C 2.221 179.972 177.584 0.279 0.000 1.176 226 A CA 1.609 53.852 52.037 0.343 0.000 0.628 226 A CB -1.255 18.022 19.000 0.463 0.000 0.816 226 A HN 0.715 nan 8.150 nan 0.000 0.444 227 H N -0.138 119.015 119.070 0.139 0.000 2.352 227 H HA -0.151 4.407 4.556 0.004 0.000 0.299 227 H C 1.146 176.364 175.328 -0.183 0.000 1.097 227 H CA 1.968 57.879 56.048 -0.228 0.000 1.311 227 H CB 0.028 29.604 29.762 -0.310 0.000 1.377 227 H HN 0.384 nan 8.280 nan 0.000 0.504 228 D N 0.404 120.761 120.400 -0.071 0.000 2.162 228 D HA -0.061 4.581 4.640 0.003 0.000 0.203 228 D C 2.645 178.843 176.300 -0.170 0.000 0.967 228 D CA 0.269 54.187 54.000 -0.138 0.000 0.840 228 D CB -0.195 40.530 40.800 -0.125 0.000 0.972 228 D HN 0.341 nan 8.370 nan 0.000 0.482 229 L N 0.321 121.456 121.223 -0.147 0.000 2.046 229 L HA -0.148 4.194 4.340 0.003 0.000 0.208 229 L C 2.362 179.183 176.870 -0.083 0.000 1.077 229 L CA 0.671 55.446 54.840 -0.108 0.000 0.747 229 L CB -0.236 41.796 42.059 -0.046 0.000 0.896 229 L HN -0.031 nan 8.230 nan 0.000 0.432 230 V N 0.090 119.954 119.914 -0.082 0.000 2.490 230 V HA -0.291 3.831 4.120 0.003 0.000 0.250 230 V C 3.137 179.145 176.094 -0.144 0.000 1.061 230 V CA 2.218 64.472 62.300 -0.077 0.000 1.064 230 V CB -1.010 30.794 31.823 -0.031 0.000 0.670 230 V HN 0.558 nan 8.190 nan 0.000 0.461 231 R N -0.048 120.315 120.500 -0.227 0.000 2.075 231 R HA -0.080 4.262 4.340 0.003 0.000 0.226 231 R C 2.172 178.397 176.300 -0.124 0.000 1.114 231 R CA 1.489 57.466 56.100 -0.204 0.000 0.972 231 R CB -0.935 29.212 30.300 -0.255 0.000 0.869 231 R HN 0.699 nan 8.270 nan 0.000 0.437 232 Q N -0.055 119.676 119.800 -0.114 0.000 2.079 232 Q HA -0.200 4.142 4.340 0.003 0.000 0.200 232 Q C 2.015 177.975 176.000 -0.066 0.000 0.974 232 Q CA 2.021 57.773 55.803 -0.085 0.000 0.840 232 Q CB -0.042 28.642 28.738 -0.091 0.000 0.898 232 Q HN 0.674 nan 8.270 nan 0.000 0.430 233 Q N 0.113 119.876 119.800 -0.062 0.000 2.515 233 Q HA -0.002 4.340 4.340 0.003 0.000 0.212 233 Q C -0.020 175.955 176.000 -0.042 0.000 0.970 233 Q CA 1.225 57.002 55.803 -0.043 0.000 0.941 233 Q CB -0.053 28.668 28.738 -0.030 0.000 0.998 233 Q HN 0.436 nan 8.270 nan 0.000 0.518 234 K N -2.058 118.310 120.400 -0.053 0.000 3.451 234 K HA -0.170 4.152 4.320 0.003 0.000 0.273 234 K C -0.400 176.179 176.600 -0.036 0.000 0.944 234 K CA 1.084 57.342 56.287 -0.048 0.000 0.734 234 K CB -3.164 29.312 32.500 -0.040 0.000 1.437 234 K HN 0.496 nan 8.250 nan 0.000 0.454 235 I N -0.430 120.121 120.570 -0.031 0.000 2.793 235 I HA 0.711 4.883 4.170 0.003 0.000 0.313 235 I C 0.399 176.520 176.117 0.005 0.000 0.998 235 I CA -0.823 60.471 61.300 -0.010 0.000 1.140 235 I CB 1.172 39.184 38.000 0.020 0.000 1.327 235 I HN 0.457 nan 8.210 nan 0.000 0.491 236 D N 2.407 122.817 120.400 0.017 0.000 2.401 236 D HA 0.466 5.108 4.640 0.003 0.000 0.254 236 D C -0.416 175.939 176.300 0.091 0.000 1.192 236 D CA 0.516 54.539 54.000 0.038 0.000 0.885 236 D CB 1.219 42.035 40.800 0.027 0.000 1.147 236 D HN 0.395 nan 8.370 nan 0.000 0.478 237 V N 3.271 123.241 119.914 0.094 0.000 2.384 237 V HA 0.206 4.328 4.120 0.003 0.000 0.287 237 V C 1.148 177.333 176.094 0.150 0.000 1.020 237 V CA -0.341 62.054 62.300 0.159 0.000 0.850 237 V CB 1.757 33.652 31.823 0.119 0.000 0.987 237 V HN 0.629 nan 8.190 nan 0.000 0.436 238 T N 4.594 119.266 114.554 0.196 0.000 3.004 238 T HA 0.349 4.701 4.350 0.003 0.000 0.243 238 T C 0.420 175.193 174.700 0.121 0.000 1.020 238 T CA 0.584 62.765 62.100 0.135 0.000 1.145 238 T CB 0.141 69.081 68.868 0.120 0.000 0.876 238 T HN 0.282 nan 8.240 nan 0.000 0.449 239 L N 2.164 123.510 121.223 0.205 0.000 2.356 239 L HA 0.446 4.788 4.340 0.003 0.000 0.277 239 L C -0.051 177.041 176.870 0.371 0.000 0.996 239 L CA -0.935 54.036 54.840 0.219 0.000 0.822 239 L CB 1.917 44.003 42.059 0.044 0.000 1.256 239 L HN 0.080 nan 8.230 nan 0.000 0.413 240 Q N 2.029 121.985 119.800 0.259 0.000 2.500 240 Q HA 0.382 4.724 4.340 0.003 0.000 0.215 240 Q C -0.039 176.079 176.000 0.197 0.000 1.062 240 Q CA -0.427 55.509 55.803 0.222 0.000 0.996 240 Q CB 1.389 30.205 28.738 0.129 0.000 1.239 240 Q HN 0.479 nan 8.270 nan 0.000 0.578 241 I N 0.566 121.220 120.570 0.139 0.000 2.845 241 I HA 0.140 4.312 4.170 0.003 0.000 0.296 241 I C 0.938 177.002 176.117 -0.089 0.000 1.216 241 I CA 0.672 62.018 61.300 0.077 0.000 1.438 241 I CB -0.241 37.774 38.000 0.026 0.000 1.342 241 I HN 0.628 nan 8.210 nan 0.000 0.577 242 G N 5.607 114.185 108.800 -0.370 0.000 2.340 242 G HA2 0.368 4.330 3.960 0.003 0.000 0.299 242 G HA3 0.368 4.330 3.960 0.003 0.000 0.299 242 G C -1.697 172.512 174.900 -1.152 0.000 1.291 242 G CA -0.810 43.727 45.100 -0.938 0.000 0.841 242 G HN 0.484 nan 8.290 nan 0.000 0.500 243 K N 0.232 119.834 120.400 -1.329 0.000 2.471 243 K HA 0.418 4.740 4.320 0.003 0.000 0.252 243 K C -1.131 175.301 176.600 -0.281 0.000 0.938 243 K CA -0.703 55.187 56.287 -0.662 0.000 0.796 243 K CB 1.921 33.956 32.500 -0.774 0.000 1.161 243 K HN 0.655 nan 8.250 nan 0.000 0.425 244 H N 0.139 119.240 119.070 0.052 0.000 2.629 244 H HA 0.044 4.602 4.556 0.003 0.000 0.357 244 H C 1.022 176.257 175.328 -0.156 0.000 1.121 244 H CA 0.159 56.193 56.048 -0.025 0.000 1.406 244 H CB 1.334 31.078 29.762 -0.029 0.000 1.456 244 H HN 0.569 nan 8.280 nan 0.000 0.579 245 S N 1.393 117.061 115.700 -0.054 0.000 2.400 245 S HA -0.215 4.257 4.470 0.003 0.000 0.232 245 S C 1.885 176.028 174.600 -0.761 0.000 1.025 245 S CA 1.604 59.571 58.200 -0.388 0.000 0.993 245 S CB -0.148 62.760 63.200 -0.486 0.000 0.808 245 S HN 0.747 nan 8.310 nan 0.000 0.478 246 N N 2.590 120.826 118.700 -0.772 0.000 2.176 246 N HA -0.107 4.635 4.740 0.003 0.000 0.187 246 N C 1.070 176.166 175.510 -0.690 0.000 1.043 246 N CA 1.793 54.370 53.050 -0.788 0.000 0.851 246 N CB -1.130 36.891 38.487 -0.776 0.000 1.018 246 N HN 0.428 nan 8.380 nan 0.000 0.436 247 D N -0.180 119.724 120.400 -0.827 0.000 2.317 247 D HA -0.103 4.539 4.640 0.003 0.000 0.211 247 D C -0.195 175.983 176.300 -0.204 0.000 0.966 247 D CA 0.346 53.951 54.000 -0.657 0.000 0.876 247 D CB -0.670 39.889 40.800 -0.402 0.000 0.927 247 D HN 0.574 nan 8.370 nan 0.000 0.519 248 E N -0.935 119.172 120.200 -0.156 0.000 2.539 248 E HA -0.215 4.137 4.350 0.003 0.000 0.253 248 E C -0.304 176.268 176.600 -0.045 0.000 1.145 248 E CA 0.433 56.785 56.400 -0.080 0.000 0.738 248 E CB -1.812 27.856 29.700 -0.055 0.000 1.308 248 E HN 0.562 nan 8.360 nan 0.000 0.409 249 A N 0.575 123.381 122.820 -0.023 0.000 2.293 249 A HA 0.616 4.938 4.320 0.003 0.000 0.302 249 A C -0.186 177.428 177.584 0.050 0.000 1.119 249 A CA -0.576 51.466 52.037 0.008 0.000 0.823 249 A CB 0.884 19.903 19.000 0.032 0.000 1.097 249 A HN 0.175 nan 8.150 nan 0.000 0.491 250 L N 2.354 123.663 121.223 0.144 0.000 2.260 250 L HA 0.592 4.934 4.340 0.003 0.000 0.289 250 L C 0.300 177.293 176.870 0.206 0.000 1.057 250 L CA 0.782 55.737 54.840 0.191 0.000 0.811 250 L CB 0.864 43.137 42.059 0.357 0.000 1.184 250 L HN 0.900 nan 8.230 nan 0.000 0.429 251 T N 1.666 116.313 114.554 0.153 0.000 2.923 251 T HA 0.663 5.015 4.350 0.003 0.000 0.311 251 T C -0.666 174.195 174.700 0.269 0.000 1.183 251 T CA -0.700 61.494 62.100 0.157 0.000 1.020 251 T CB 1.224 70.134 68.868 0.069 0.000 1.165 251 T HN 0.398 nan 8.240 nan 0.000 0.482 252 F N -0.043 119.991 119.950 0.141 0.000 2.579 252 F HA 0.859 5.388 4.527 0.003 0.000 0.324 252 F C -1.866 174.018 175.800 0.140 0.000 1.058 252 F CA -1.851 56.286 58.000 0.227 0.000 0.944 252 F CB 1.321 40.481 39.000 0.267 0.000 1.245 252 F HN 0.627 nan 8.300 nan 0.000 0.477 253 Y N 2.180 122.688 120.300 0.346 0.000 2.328 253 Y HA 0.543 5.095 4.550 0.004 0.000 0.333 253 Y C -0.026 176.055 175.900 0.300 0.000 0.958 253 Y CA -0.784 57.432 58.100 0.194 0.000 1.167 253 Y CB 1.609 40.147 38.460 0.130 0.000 1.151 253 Y HN 1.097 nan 8.280 nan 0.000 0.470 254 C N 0.929 120.455 119.300 0.376 0.000 2.802 254 C HA 0.956 5.418 4.460 0.003 0.000 0.307 254 C C 0.238 175.360 174.990 0.220 0.000 1.222 254 C CA -1.146 58.077 59.018 0.341 0.000 1.580 254 C CB 0.587 28.587 27.740 0.433 0.000 2.119 254 C HN 1.015 nan 8.230 nan 0.000 0.479 255 A N 3.005 125.888 122.820 0.104 0.000 2.477 255 A HA 0.509 4.831 4.320 0.003 0.000 0.246 255 A C 0.337 177.695 177.584 -0.377 0.000 1.078 255 A CA 0.061 52.053 52.037 -0.074 0.000 0.770 255 A CB -0.205 18.751 19.000 -0.074 0.000 1.011 255 A HN 1.195 nan 8.150 nan 0.000 0.494 256 N N 1.685 119.938 118.700 -0.744 0.000 2.485 256 N HA 0.557 5.299 4.740 0.003 0.000 0.280 256 N C -2.642 172.106 175.510 -1.270 0.000 1.205 256 N CA -2.171 49.898 53.050 -1.636 0.000 0.959 256 N CB 0.308 37.526 38.487 -2.115 0.000 1.206 256 N HN 0.136 nan 8.380 nan 0.000 0.545 257 P HA 0.015 nan 4.420 nan 0.000 0.231 257 P C 0.156 177.158 177.300 -0.497 0.000 1.158 257 P CA 0.958 63.492 63.100 -0.944 0.000 0.763 257 P CB 0.176 31.208 31.700 -1.114 0.000 0.805 258 S N -1.726 113.716 115.700 -0.429 0.000 2.556 258 S HA 0.314 4.786 4.470 0.003 0.000 0.216 258 S C 1.566 176.192 174.600 0.044 0.000 0.970 258 S CA 0.541 58.756 58.200 0.025 0.000 0.912 258 S CB -0.479 62.935 63.200 0.358 0.000 0.790 258 S HN 0.323 nan 8.310 nan 0.000 0.504 259 G N 1.548 110.271 108.800 -0.128 0.000 2.157 259 G HA2 -0.201 3.761 3.960 0.003 0.000 0.248 259 G HA3 -0.201 3.761 3.960 0.003 0.000 0.248 259 G C 0.008 175.013 174.900 0.175 0.000 0.979 259 G CA 0.317 45.426 45.100 0.014 0.000 0.650 259 G HN 0.524 nan 8.290 nan 0.000 0.529 260 W N -0.666 120.663 121.300 0.048 0.000 3.075 260 W HA 0.816 5.478 4.660 0.003 0.000 0.334 260 W C -0.274 176.345 176.519 0.167 0.000 1.288 260 W CA -1.784 55.639 57.345 0.129 0.000 1.095 260 W CB 0.318 29.889 29.460 0.185 0.000 1.564 260 W HN 0.049 nan 8.180 nan 0.000 0.629 261 L N 0.670 122.254 121.223 0.600 0.000 2.325 261 L HA 0.383 4.725 4.340 0.003 0.000 0.279 261 L C -0.791 176.476 176.870 0.661 0.000 1.054 261 L CA -0.405 54.727 54.840 0.488 0.000 0.804 261 L CB 0.803 43.188 42.059 0.544 0.000 1.200 261 L HN 0.217 nan 8.230 nan 0.000 0.436 262 W N 1.317 122.681 121.300 0.107 0.000 2.570 262 W HA 0.391 5.053 4.660 0.003 0.000 0.337 262 W C 0.113 176.568 176.519 -0.106 0.000 1.067 262 W CA -0.797 56.586 57.345 0.063 0.000 1.229 262 W CB 1.301 30.808 29.460 0.078 0.000 1.355 262 W HN 0.422 nan 8.180 nan 0.000 0.555 263 E N 4.544 124.666 120.200 -0.130 0.000 2.683 263 E HA 0.291 4.644 4.350 0.003 0.000 0.224 263 E C -2.333 174.002 176.600 -0.441 0.000 1.046 263 E CA -2.105 53.978 56.400 -0.527 0.000 0.811 263 E CB 0.789 29.963 29.700 -0.877 0.000 1.296 263 E HN -0.074 nan 8.360 nan 0.000 0.421 264 P HA 0.191 nan 4.420 nan 0.000 0.268 264 P C -0.228 176.952 177.300 -0.201 0.000 1.205 264 P CA 0.046 62.945 63.100 -0.335 0.000 0.771 264 P CB 1.391 32.923 31.700 -0.279 0.000 0.858 265 G N 0.716 109.495 108.800 -0.036 0.000 2.708 265 G HA2 0.609 4.571 3.960 0.003 0.000 0.289 265 G HA3 0.609 4.571 3.960 0.003 0.000 0.289 265 G C -2.583 172.499 174.900 0.303 0.000 1.416 265 G CA -0.685 44.476 45.100 0.102 0.000 0.829 265 G HN 0.507 nan 8.290 nan 0.000 0.480 266 W N -0.785 120.568 121.300 0.088 0.000 3.573 266 W HA 0.501 5.162 4.660 0.002 0.000 0.306 266 W C 0.451 177.004 176.519 0.057 0.000 1.227 266 W CA 0.238 57.641 57.345 0.097 0.000 1.212 266 W CB 1.479 31.013 29.460 0.123 0.000 1.331 266 W HN 1.850 nan 8.180 nan 0.000 0.524 267 G N 3.022 111.242 108.800 -0.967 0.000 2.182 267 G HA2 -0.184 3.778 3.960 0.003 0.000 0.248 267 G HA3 -0.184 3.778 3.960 0.003 0.000 0.248 267 G C 0.060 174.709 174.900 -0.420 0.000 1.042 267 G CA 0.181 44.652 45.100 -1.048 0.000 0.775 267 G HN 0.986 nan 8.290 nan 0.000 0.501 268 S N -0.328 115.215 115.700 -0.262 0.000 2.549 268 S HA 0.530 5.002 4.470 0.003 0.000 0.283 268 S C 1.186 175.716 174.600 -0.116 0.000 1.320 268 S CA 0.477 58.601 58.200 -0.127 0.000 1.058 268 S CB 0.349 63.511 63.200 -0.064 0.000 0.882 268 S HN 1.007 nan 8.310 nan 0.000 0.498 269 R N 4.506 124.971 120.500 -0.058 0.000 2.607 269 R HA 0.694 5.036 4.340 0.003 0.000 0.261 269 R C -2.643 173.668 176.300 0.019 0.000 1.051 269 R CA -1.846 54.235 56.100 -0.032 0.000 1.110 269 R CB -0.161 30.129 30.300 -0.016 0.000 1.158 269 R HN 0.353 nan 8.270 nan 0.000 0.543 270 P HA 0.100 nan 4.420 nan 0.000 0.274 270 P C -0.760 176.482 177.300 -0.096 0.000 1.246 270 P CA -0.412 62.653 63.100 -0.059 0.000 0.795 270 P CB 0.708 32.360 31.700 -0.080 0.000 1.006 271 A N 2.409 125.033 122.820 -0.327 0.000 2.462 271 A HA 0.406 4.728 4.320 0.003 0.000 0.243 271 A C -1.965 175.430 177.584 -0.315 0.000 1.076 271 A CA -0.989 50.700 52.037 -0.579 0.000 0.773 271 A CB -1.598 16.752 19.000 -1.084 0.000 1.010 271 A HN 0.417 nan 8.150 nan 0.000 0.493 272 P HA 0.234 nan 4.420 nan 0.000 0.268 272 P C 0.679 177.922 177.300 -0.094 0.000 1.205 272 P CA 0.442 63.492 63.100 -0.084 0.000 0.771 272 P CB 0.847 32.538 31.700 -0.015 0.000 0.858 273 A N 2.998 125.781 122.820 -0.061 0.000 2.125 273 A HA -0.137 4.185 4.320 0.003 0.000 0.219 273 A C 0.708 178.287 177.584 -0.008 0.000 1.156 273 A CA 1.295 53.311 52.037 -0.035 0.000 0.671 273 A CB -0.465 18.519 19.000 -0.026 0.000 0.794 273 A HN 0.667 nan 8.150 nan 0.000 0.459 274 Q N -0.758 119.034 119.800 -0.012 0.000 2.375 274 Q HA 0.437 4.779 4.340 0.003 0.000 0.271 274 Q C -0.999 174.995 176.000 -0.009 0.000 1.074 274 Q CA -1.048 54.751 55.803 -0.006 0.000 0.808 274 Q CB 1.349 30.079 28.738 -0.013 0.000 1.327 274 Q HN 0.278 nan 8.270 nan 0.000 0.441 275 Q N 1.748 121.545 119.800 -0.004 0.000 2.304 275 Q HA -0.025 4.317 4.340 0.003 0.000 0.301 275 Q C -0.994 174.976 176.000 -0.051 0.000 1.063 275 Q CA 1.325 57.120 55.803 -0.013 0.000 0.947 275 Q CB 0.516 29.248 28.738 -0.009 0.000 1.201 275 Q HN 0.468 nan 8.270 nan 0.000 0.389 276 E N 2.115 122.254 120.200 -0.101 0.000 2.410 276 E HA 0.435 4.787 4.350 0.003 0.000 0.269 276 E C -1.138 175.247 176.600 -0.358 0.000 0.937 276 E CA -0.949 55.295 56.400 -0.260 0.000 0.793 276 E CB 1.562 31.037 29.700 -0.375 0.000 1.314 276 E HN 0.795 nan 8.360 nan 0.000 0.447 277 H N -0.356 118.317 119.070 -0.661 0.000 2.930 277 H HA 0.401 4.959 4.556 0.004 0.000 0.371 277 H C -1.651 173.193 175.328 -0.807 0.000 1.169 277 H CA -0.709 54.939 56.048 -0.668 0.000 1.157 277 H CB 0.649 30.247 29.762 -0.274 0.000 1.789 277 H HN 0.493 nan 8.280 nan 0.000 0.547 278 Y N 1.088 121.240 120.300 -0.247 0.000 2.650 278 Y HA 0.344 4.896 4.550 0.003 0.000 0.331 278 Y C 0.442 176.390 175.900 0.080 0.000 1.082 278 Y CA -1.122 56.881 58.100 -0.162 0.000 1.171 278 Y CB 1.130 39.477 38.460 -0.189 0.000 1.326 278 Y HN 0.396 nan 8.280 nan 0.000 0.513 279 L N 0.279 121.669 121.223 0.278 0.000 2.672 279 L HA 0.364 4.706 4.340 0.003 0.000 0.236 279 L C -0.103 176.926 176.870 0.265 0.000 1.092 279 L CA 0.364 55.357 54.840 0.255 0.000 0.887 279 L CB 0.021 42.169 42.059 0.149 0.000 1.168 279 L HN 0.766 nan 8.230 nan 0.000 0.502 280 R N -3.037 117.640 120.500 0.295 0.000 2.712 280 R HA 0.640 4.982 4.340 0.003 0.000 0.272 280 R C -0.659 175.771 176.300 0.216 0.000 1.032 280 R CA -0.259 55.962 56.100 0.201 0.000 0.874 280 R CB 0.027 30.402 30.300 0.126 0.000 1.256 280 R HN -0.204 nan 8.270 nan 0.000 0.468 281 D N 0.916 121.395 120.400 0.132 0.000 2.384 281 D HA 0.343 4.985 4.640 0.003 0.000 0.244 281 D C 1.098 177.438 176.300 0.068 0.000 1.251 281 D CA -0.059 54.006 54.000 0.108 0.000 0.961 281 D CB 0.366 41.221 40.800 0.091 0.000 1.116 281 D HN 0.502 nan 8.370 nan 0.000 0.484 282 I N -1.327 119.247 120.570 0.006 0.000 2.185 282 I HA 0.172 4.344 4.170 0.003 0.000 0.235 282 I C 0.853 177.052 176.117 0.137 0.000 1.069 282 I CA 1.022 62.352 61.300 0.050 0.000 1.354 282 I CB -0.212 37.807 38.000 0.032 0.000 1.093 282 I HN 0.699 nan 8.210 nan 0.000 0.411 283 F N -0.894 119.055 119.950 -0.001 0.000 2.715 283 F HA 0.759 5.288 4.527 0.003 0.000 0.318 283 F C 0.253 176.003 175.800 -0.083 0.000 1.141 283 F CA -0.548 57.436 58.000 -0.027 0.000 0.950 283 F CB 0.385 39.364 39.000 -0.034 0.000 1.374 283 F HN 0.222 nan 8.300 nan 0.000 0.477 284 G N 0.482 109.399 108.800 0.197 0.000 2.552 284 G HA2 -0.117 3.845 3.960 0.003 0.000 0.265 284 G HA3 -0.117 3.845 3.960 0.003 0.000 0.265 284 G C -0.360 174.518 174.900 -0.037 0.000 1.234 284 G CA 0.373 45.500 45.100 0.044 0.000 0.944 284 G HN 1.935 nan 8.290 nan 0.000 0.568 285 H N -0.672 118.393 119.070 -0.008 0.000 2.692 285 H HA -0.105 4.453 4.556 0.004 0.000 0.316 285 H C 0.926 176.248 175.328 -0.010 0.000 1.176 285 H CA 2.436 58.467 56.048 -0.028 0.000 1.142 285 H CB -2.342 27.334 29.762 -0.144 0.000 1.475 285 H HN 1.533 nan 8.280 nan 0.000 0.423 286 D N 0.000 120.467 120.400 0.111 0.000 6.856 286 D HA 0.000 4.642 4.640 0.003 0.000 0.175 286 D CA 0.000 54.046 54.000 0.077 0.000 0.868 286 D CB 0.000 40.839 40.800 0.065 0.000 0.688 286 D HN 0.000 nan 8.370 nan 0.000 0.683