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 3ffb_1_A DATA FIRST_RESID 6 DATA SEQUENCE SAEDKAAVER SKMIDRNLRE DGEKAAREVK LLLLGAGESG KSTIVKQMKI DATA SEQUENCE IHEAGYSEEE CKQYKAVVYS NTIQSIIAII RAMGRLKIDF GDAARADDAR DATA SEQUENCE QLFVLAGAAE EGFMTAELAG VIKRLWKDSG VQACFNRSRE YQLNDSAAYY DATA SEQUENCE LNDLDRIAQP NYIPTQQDVL RTRVKTTGIV ETHFTFKDLH FKMFDXGXXX DATA SEQUENCE XXXXXXXXXX XGVTAIIFCV ALSDYDLXXX XXXXMNRMHE SMKLFDSICN DATA SEQUENCE NKWFTDTSII LFLNKKDLFE EKIKKSPLTI CYPEYAGSNT YEEAAAYIQC DATA SEQUENCE QFEDLNKRKD TKEIYTHFTC ATDAKNVQFV FDAVTDVIIK NNLKDCGLF 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.611 174.600 0.019 0.000 1.055 6 S CA 0.000 58.213 58.200 0.022 0.000 1.107 6 S CB 0.000 63.210 63.200 0.017 0.000 0.593 7 A N 0.159 122.988 122.820 0.015 0.000 2.027 7 A HA 0.676 4.991 4.320 -0.008 0.000 0.196 7 A C 0.520 178.110 177.584 0.009 0.000 1.573 7 A CA 1.317 53.362 52.037 0.014 0.000 1.097 7 A CB 0.333 19.344 19.000 0.017 0.000 1.196 7 A HN 0.721 nan 8.150 nan 0.000 0.462 8 E N 0.599 120.803 120.200 0.007 0.000 3.850 8 E HA 0.150 4.495 4.350 -0.008 0.000 0.168 8 E C -1.361 175.241 176.600 0.002 0.000 1.035 8 E CA -0.348 56.055 56.400 0.004 0.000 1.528 8 E CB -0.835 28.870 29.700 0.007 0.000 1.154 8 E HN 0.255 nan 8.360 nan 0.000 0.383 9 D N 0.979 121.378 120.400 -0.002 0.000 2.434 9 D HA 0.049 4.685 4.640 -0.008 0.000 0.252 9 D C 1.059 177.353 176.300 -0.010 0.000 1.185 9 D CA 0.483 54.478 54.000 -0.007 0.000 0.886 9 D CB 0.999 41.790 40.800 -0.015 0.000 1.148 9 D HN 0.148 nan 8.370 nan 0.000 0.483 10 K N 2.660 123.056 120.400 -0.007 0.000 2.057 10 K HA -0.159 4.157 4.320 -0.008 0.000 0.207 10 K C 1.895 178.485 176.600 -0.016 0.000 1.049 10 K CA 1.251 57.534 56.287 -0.007 0.000 0.931 10 K CB -0.005 32.495 32.500 -0.000 0.000 0.714 10 K HN 0.539 nan 8.250 nan 0.000 0.440 11 A N 1.096 123.901 122.820 -0.024 0.000 1.902 11 A HA -0.155 4.160 4.320 -0.008 0.000 0.217 11 A C 2.319 179.880 177.584 -0.038 0.000 1.181 11 A CA 1.960 53.976 52.037 -0.036 0.000 0.623 11 A CB -0.810 18.160 19.000 -0.049 0.000 0.818 11 A HN 0.363 nan 8.150 nan 0.000 0.443 12 A N -0.680 122.119 122.820 -0.036 0.000 1.933 12 A HA 0.018 4.333 4.320 -0.008 0.000 0.218 12 A C 2.227 179.795 177.584 -0.028 0.000 1.175 12 A CA 1.765 53.781 52.037 -0.036 0.000 0.628 12 A CB -0.827 18.154 19.000 -0.032 0.000 0.814 12 A HN 0.375 nan 8.150 nan 0.000 0.444 13 V N 0.184 120.085 119.914 -0.021 0.000 2.307 13 V HA -0.187 3.928 4.120 -0.008 0.000 0.245 13 V C 2.554 178.637 176.094 -0.018 0.000 1.045 13 V CA 2.060 64.350 62.300 -0.016 0.000 1.024 13 V CB -0.664 31.152 31.823 -0.011 0.000 0.651 13 V HN 0.501 nan 8.190 nan 0.000 0.449 14 E N -0.022 120.166 120.200 -0.020 0.000 2.110 14 E HA -0.199 4.147 4.350 -0.008 0.000 0.193 14 E C 2.301 178.885 176.600 -0.026 0.000 0.988 14 E CA 0.926 57.314 56.400 -0.020 0.000 0.804 14 E CB -0.379 29.309 29.700 -0.020 0.000 0.745 14 E HN 0.452 nan 8.360 nan 0.000 0.458 15 R N 0.604 121.084 120.500 -0.032 0.000 2.081 15 R HA -0.048 4.287 4.340 -0.008 0.000 0.235 15 R C 2.046 178.326 176.300 -0.033 0.000 1.131 15 R CA 1.357 57.434 56.100 -0.038 0.000 0.960 15 R CB -0.008 30.264 30.300 -0.046 0.000 0.856 15 R HN 0.011 nan 8.270 nan 0.000 0.436 16 S N 0.558 116.241 115.700 -0.028 0.000 2.555 16 S HA -0.001 4.465 4.470 -0.008 0.000 0.230 16 S C 1.219 175.806 174.600 -0.022 0.000 0.978 16 S CA 0.703 58.888 58.200 -0.024 0.000 0.934 16 S CB 0.114 63.301 63.200 -0.021 0.000 0.766 16 S HN 0.353 nan 8.310 nan 0.000 0.533 17 K N 0.497 120.884 120.400 -0.022 0.000 2.418 17 K HA 0.161 4.477 4.320 -0.008 0.000 0.195 17 K C 0.125 176.711 176.600 -0.023 0.000 1.035 17 K CA 0.269 56.544 56.287 -0.020 0.000 1.003 17 K CB -0.027 32.463 32.500 -0.017 0.000 0.793 17 K HN 0.297 nan 8.250 nan 0.000 0.494 18 M N 1.382 120.965 119.600 -0.028 0.000 2.239 18 M HA 0.035 4.511 4.480 -0.008 0.000 0.348 18 M C 1.172 177.453 176.300 -0.032 0.000 1.239 18 M CA 0.556 55.837 55.300 -0.032 0.000 1.114 18 M CB 0.201 32.778 32.600 -0.039 0.000 1.641 18 M HN 0.155 nan 8.290 nan 0.000 0.453 19 I N -0.797 119.753 120.570 -0.033 0.000 4.240 19 I HA 0.155 4.321 4.170 -0.008 0.000 0.331 19 I C 0.962 177.055 176.117 -0.040 0.000 1.381 19 I CA -0.132 61.148 61.300 -0.033 0.000 1.136 19 I CB 0.026 38.009 38.000 -0.028 0.000 1.137 19 I HN 0.471 nan 8.210 nan 0.000 0.411 20 D N 2.136 122.508 120.400 -0.048 0.000 2.218 20 D HA -0.221 4.414 4.640 -0.008 0.000 0.204 20 D C 1.883 178.143 176.300 -0.066 0.000 0.976 20 D CA 1.025 54.989 54.000 -0.060 0.000 0.853 20 D CB -0.420 40.337 40.800 -0.072 0.000 0.939 20 D HN 0.404 nan 8.370 nan 0.000 0.481 21 R N 0.152 120.616 120.500 -0.060 0.000 2.152 21 R HA -0.010 4.325 4.340 -0.008 0.000 0.232 21 R C 1.724 177.995 176.300 -0.049 0.000 1.117 21 R CA 0.978 57.044 56.100 -0.058 0.000 0.981 21 R CB -0.309 29.962 30.300 -0.049 0.000 0.870 21 R HN 0.260 nan 8.270 nan 0.000 0.451 22 N N 0.390 119.065 118.700 -0.042 0.000 2.381 22 N HA -0.103 4.632 4.740 -0.008 0.000 0.182 22 N C 1.272 176.759 175.510 -0.037 0.000 1.025 22 N CA 0.794 53.823 53.050 -0.035 0.000 0.888 22 N CB 0.107 38.576 38.487 -0.030 0.000 0.965 22 N HN 0.164 nan 8.380 nan 0.000 0.438 23 L N 0.691 121.887 121.223 -0.045 0.000 2.554 23 L HA 0.103 4.439 4.340 -0.008 0.000 0.226 23 L C 0.485 177.325 176.870 -0.050 0.000 1.137 23 L CA 0.580 55.393 54.840 -0.046 0.000 0.863 23 L CB -0.261 41.767 42.059 -0.051 0.000 0.985 23 L HN 0.033 nan 8.230 nan 0.000 0.451 24 R N -0.260 120.208 120.500 -0.054 0.000 2.604 24 R HA 0.154 4.489 4.340 -0.008 0.000 0.287 24 R C 0.881 177.156 176.300 -0.041 0.000 0.970 24 R CA -0.394 55.673 56.100 -0.054 0.000 0.946 24 R CB 1.605 31.864 30.300 -0.069 0.000 1.127 24 R HN -0.058 nan 8.270 nan 0.000 0.473 25 E N 1.247 121.425 120.200 -0.036 0.000 2.110 25 E HA -0.167 4.178 4.350 -0.008 0.000 0.193 25 E C -0.188 176.397 176.600 -0.025 0.000 0.988 25 E CA 1.167 57.551 56.400 -0.027 0.000 0.804 25 E CB 0.336 30.022 29.700 -0.023 0.000 0.745 25 E HN 0.458 nan 8.360 nan 0.000 0.458 26 D N -0.529 119.854 120.400 -0.027 0.000 3.068 26 D HA 0.114 4.749 4.640 -0.008 0.000 0.327 26 D C 0.634 176.917 176.300 -0.028 0.000 1.361 26 D CA 0.039 54.025 54.000 -0.023 0.000 0.877 26 D CB 0.895 41.685 40.800 -0.017 0.000 1.088 26 D HN 0.272 nan 8.370 nan 0.000 0.489 27 G N 0.867 109.647 108.800 -0.034 0.000 2.442 27 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.219 27 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.219 27 G C 1.402 176.281 174.900 -0.036 0.000 1.141 27 G CA 0.575 45.650 45.100 -0.042 0.000 0.763 27 G HN 0.169 nan 8.290 nan 0.000 0.554 28 E N 0.666 120.850 120.200 -0.026 0.000 2.347 28 E HA -0.019 4.326 4.350 -0.008 0.000 0.196 28 E C 2.017 178.610 176.600 -0.012 0.000 1.008 28 E CA 0.554 56.943 56.400 -0.019 0.000 0.852 28 E CB 0.013 29.705 29.700 -0.013 0.000 0.783 28 E HN 0.388 nan 8.360 nan 0.000 0.505 29 K N 0.151 120.543 120.400 -0.014 0.000 2.374 29 K HA 0.254 4.569 4.320 -0.008 0.000 0.196 29 K C 0.795 177.382 176.600 -0.022 0.000 1.023 29 K CA -0.019 56.264 56.287 -0.006 0.000 1.103 29 K CB 0.501 32.998 32.500 -0.004 0.000 0.848 29 K HN -0.033 nan 8.250 nan 0.000 0.528 30 A N 1.578 124.373 122.820 -0.042 0.000 2.366 30 A HA 0.495 4.811 4.320 -0.008 0.000 0.249 30 A C -0.058 177.463 177.584 -0.104 0.000 1.084 30 A CA -0.180 51.813 52.037 -0.073 0.000 0.794 30 A CB 0.275 19.224 19.000 -0.085 0.000 1.034 30 A HN 0.257 nan 8.150 nan 0.000 0.491 31 A N 1.228 123.937 122.820 -0.185 0.000 2.260 31 A HA 0.577 4.892 4.320 -0.008 0.000 0.308 31 A C 0.316 177.805 177.584 -0.159 0.000 1.254 31 A CA -0.587 51.211 52.037 -0.399 0.000 0.874 31 A CB 0.063 18.578 19.000 -0.808 0.000 1.153 31 A HN 0.844 nan 8.150 nan 0.000 0.527 32 R N 2.603 123.069 120.500 -0.056 0.000 2.234 32 R HA 0.313 4.648 4.340 -0.008 0.000 0.324 32 R C -0.571 175.717 176.300 -0.019 0.000 1.054 32 R CA 0.282 56.368 56.100 -0.025 0.000 0.912 32 R CB 0.271 30.546 30.300 -0.041 0.000 1.030 32 R HN 0.745 nan 8.270 nan 0.000 0.455 33 E N 3.259 123.473 120.200 0.024 0.000 2.197 33 E HA 0.277 4.623 4.350 -0.008 0.000 0.281 33 E C -0.959 175.570 176.600 -0.117 0.000 0.995 33 E CA -0.866 55.511 56.400 -0.039 0.000 0.808 33 E CB 2.054 31.764 29.700 0.017 0.000 1.093 33 E HN 0.281 nan 8.360 nan 0.000 0.394 34 V N 4.155 123.908 119.914 -0.269 0.000 2.378 34 V HA 0.221 4.337 4.120 -0.008 0.000 0.288 34 V C -0.255 175.783 176.094 -0.094 0.000 1.016 34 V CA -0.817 61.326 62.300 -0.262 0.000 0.840 34 V CB 1.410 32.861 31.823 -0.619 0.000 0.994 34 V HN 0.540 nan 8.190 nan 0.000 0.431 35 K N 4.685 125.104 120.400 0.032 0.000 2.211 35 K HA 0.631 4.947 4.320 -0.008 0.000 0.275 35 K C -1.314 175.409 176.600 0.204 0.000 1.024 35 K CA -0.713 55.670 56.287 0.159 0.000 0.887 35 K CB 1.597 34.187 32.500 0.151 0.000 1.084 35 K HN 0.290 nan 8.250 nan 0.000 0.463 36 L N 3.830 125.230 121.223 0.295 0.000 2.356 36 L HA 0.404 4.740 4.340 -0.008 0.000 0.277 36 L C -1.267 175.774 176.870 0.286 0.000 0.996 36 L CA -0.784 54.217 54.840 0.268 0.000 0.822 36 L CB 1.561 43.814 42.059 0.324 0.000 1.256 36 L HN 0.461 nan 8.230 nan 0.000 0.413 37 L N 4.789 126.115 121.223 0.172 0.000 2.287 37 L HA 0.587 4.923 4.340 -0.008 0.000 0.287 37 L C -1.231 175.682 176.870 0.072 0.000 1.022 37 L CA -0.311 54.613 54.840 0.140 0.000 0.814 37 L CB 1.328 43.410 42.059 0.038 0.000 1.217 37 L HN 0.472 nan 8.230 nan 0.000 0.420 38 L N 6.188 127.459 121.223 0.080 0.000 2.275 38 L HA 0.617 4.952 4.340 -0.008 0.000 0.288 38 L C -0.836 176.020 176.870 -0.023 0.000 1.046 38 L CA 0.177 55.020 54.840 0.005 0.000 0.805 38 L CB 1.011 43.078 42.059 0.014 0.000 1.193 38 L HN 0.629 nan 8.230 nan 0.000 0.426 39 L N 3.354 124.520 121.223 -0.095 0.000 2.303 39 L HA 1.001 5.336 4.340 -0.008 0.000 0.256 39 L C -0.078 176.493 176.870 -0.499 0.000 1.034 39 L CA -0.706 54.042 54.840 -0.153 0.000 0.832 39 L CB 2.306 44.377 42.059 0.020 0.000 1.403 39 L HN 0.693 nan 8.230 nan 0.000 0.419 40 G N 0.170 108.640 108.800 -0.549 0.000 2.317 40 G HA2 0.394 4.350 3.960 -0.008 0.000 0.445 40 G HA3 0.394 4.350 3.960 -0.008 0.000 0.445 40 G C -1.023 173.713 174.900 -0.272 0.000 1.486 40 G CA -0.387 44.237 45.100 -0.792 0.000 0.991 40 G HN 0.852 nan 8.290 nan 0.000 0.660 41 A N -0.201 122.535 122.820 -0.140 0.000 2.521 41 A HA 0.615 4.931 4.320 -0.008 0.000 0.237 41 A C 1.514 179.082 177.584 -0.026 0.000 1.087 41 A CA 1.233 53.263 52.037 -0.012 0.000 0.777 41 A CB -0.066 18.967 19.000 0.054 0.000 1.035 41 A HN 2.443 nan 8.150 nan 0.000 0.510 42 G N -0.810 107.994 108.800 0.006 0.000 2.491 42 G HA2 0.412 4.367 3.960 -0.008 0.000 0.238 42 G HA3 0.412 4.367 3.960 -0.008 0.000 0.238 42 G C 0.266 175.169 174.900 0.004 0.000 1.277 42 G CA 0.551 45.655 45.100 0.006 0.000 0.851 42 G HN 0.987 nan 8.290 nan 0.000 0.573 43 E N -0.378 119.822 120.200 0.001 0.000 3.628 43 E HA -0.269 4.077 4.350 -0.008 0.000 0.309 43 E C 1.713 178.308 176.600 -0.008 0.000 0.839 43 E CA 1.319 57.720 56.400 0.002 0.000 1.123 43 E CB -1.827 27.881 29.700 0.012 0.000 1.568 43 E HN 0.815 nan 8.360 nan 0.000 0.440 44 S N -1.245 114.440 115.700 -0.026 0.000 2.528 44 S HA 0.344 4.809 4.470 -0.008 0.000 0.219 44 S C 1.497 176.077 174.600 -0.032 0.000 0.985 44 S CA 1.080 59.258 58.200 -0.038 0.000 0.914 44 S CB 1.011 64.162 63.200 -0.082 0.000 0.776 44 S HN 0.908 nan 8.310 nan 0.000 0.526 45 G N 1.140 109.923 108.800 -0.028 0.000 2.183 45 G HA2 -0.174 3.782 3.960 -0.008 0.000 0.168 45 G HA3 -0.174 3.782 3.960 -0.008 0.000 0.168 45 G C 0.673 175.563 174.900 -0.017 0.000 1.008 45 G CA 0.087 45.177 45.100 -0.017 0.000 0.677 45 G HN 0.423 nan 8.290 nan 0.000 0.498 46 K N 1.016 121.397 120.400 -0.033 0.000 2.032 46 K HA -0.094 4.222 4.320 -0.008 0.000 0.209 46 K C 2.843 179.429 176.600 -0.023 0.000 1.048 46 K CA 1.982 58.249 56.287 -0.034 0.000 0.927 46 K CB -0.243 32.228 32.500 -0.047 0.000 0.712 46 K HN 0.567 nan 8.250 nan 0.000 0.441 47 S N 0.339 116.027 115.700 -0.018 0.000 2.428 47 S HA -0.081 4.384 4.470 -0.008 0.000 0.230 47 S C 1.934 176.516 174.600 -0.030 0.000 1.014 47 S CA 1.369 59.561 58.200 -0.014 0.000 0.957 47 S CB -0.388 62.813 63.200 0.003 0.000 0.784 47 S HN 0.167 nan 8.310 nan 0.000 0.499 48 T N 3.221 117.750 114.554 -0.041 0.000 2.746 48 T HA 0.061 4.407 4.350 -0.008 0.000 0.267 48 T C 1.719 176.372 174.700 -0.077 0.000 1.039 48 T CA 1.268 63.329 62.100 -0.065 0.000 1.142 48 T CB -0.313 68.515 68.868 -0.067 0.000 0.866 48 T HN 0.308 nan 8.240 nan 0.000 0.444 49 I N 1.227 121.766 120.570 -0.053 0.000 2.226 49 I HA -0.118 4.048 4.170 -0.008 0.000 0.245 49 I C 2.574 178.603 176.117 -0.145 0.000 1.100 49 I CA 1.021 62.278 61.300 -0.072 0.000 1.374 49 I CB -1.370 36.634 38.000 0.007 0.000 1.057 49 I HN 0.127 nan 8.210 nan 0.000 0.413 50 V N 1.157 121.012 119.914 -0.099 0.000 2.287 50 V HA -0.301 3.814 4.120 -0.008 0.000 0.248 50 V C 2.529 178.539 176.094 -0.141 0.000 1.053 50 V CA 1.858 64.094 62.300 -0.107 0.000 1.027 50 V CB -0.722 31.075 31.823 -0.042 0.000 0.646 50 V HN 0.403 nan 8.190 nan 0.000 0.447 51 K N -0.670 119.675 120.400 -0.091 0.000 2.097 51 K HA -0.163 4.153 4.320 -0.008 0.000 0.205 51 K C 2.303 178.825 176.600 -0.131 0.000 1.050 51 K CA 1.100 57.355 56.287 -0.052 0.000 0.938 51 K CB -0.214 32.281 32.500 -0.007 0.000 0.718 51 K HN 0.424 nan 8.250 nan 0.000 0.442 52 Q N 0.025 119.710 119.800 -0.192 0.000 2.170 52 Q HA -0.105 4.231 4.340 -0.008 0.000 0.203 52 Q C 2.041 177.785 176.000 -0.427 0.000 0.976 52 Q CA 1.112 56.754 55.803 -0.269 0.000 0.858 52 Q CB -0.074 28.510 28.738 -0.257 0.000 0.907 52 Q HN 0.360 nan 8.270 nan 0.000 0.433 53 M N 0.292 119.574 119.600 -0.531 0.000 2.175 53 M HA -0.110 4.365 4.480 -0.008 0.000 0.264 53 M C 1.890 177.834 176.300 -0.592 0.000 1.063 53 M CA 1.325 56.128 55.300 -0.827 0.000 1.119 53 M CB -0.667 31.189 32.600 -1.241 0.000 1.377 53 M HN 0.048 nan 8.290 nan 0.000 0.415 54 K N 0.368 120.538 120.400 -0.384 0.000 2.057 54 K HA -0.033 4.282 4.320 -0.008 0.000 0.207 54 K C 1.941 178.369 176.600 -0.287 0.000 1.049 54 K CA 1.150 57.256 56.287 -0.300 0.000 0.931 54 K CB -0.121 32.189 32.500 -0.317 0.000 0.714 54 K HN 0.225 nan 8.250 nan 0.000 0.440 55 I N 0.264 120.680 120.570 -0.257 0.000 2.193 55 I HA -0.239 3.926 4.170 -0.008 0.000 0.240 55 I C 2.037 177.998 176.117 -0.261 0.000 1.084 55 I CA 1.155 62.335 61.300 -0.200 0.000 1.365 55 I CB -0.176 37.750 38.000 -0.124 0.000 1.064 55 I HN 0.068 nan 8.210 nan 0.000 0.410 56 I N -0.044 120.285 120.570 -0.402 0.000 2.202 56 I HA -0.300 3.866 4.170 -0.008 0.000 0.242 56 I C 2.083 177.882 176.117 -0.530 0.000 1.091 56 I CA 1.857 62.829 61.300 -0.547 0.000 1.368 56 I CB -0.415 37.077 38.000 -0.846 0.000 1.058 56 I HN 0.257 nan 8.210 nan 0.000 0.410 57 H N -1.328 117.565 119.070 -0.296 0.000 2.750 57 H HA 0.201 4.752 4.556 -0.008 0.000 0.263 57 H C 0.951 176.231 175.328 -0.081 0.000 0.964 57 H CA -0.109 55.830 56.048 -0.182 0.000 1.205 57 H CB 0.664 30.284 29.762 -0.237 0.000 1.454 57 H HN 0.160 nan 8.280 nan 0.000 0.503 58 E N 0.005 120.182 120.200 -0.038 0.000 2.989 58 E HA 0.406 4.751 4.350 -0.008 0.000 0.182 58 E C 1.335 177.887 176.600 -0.079 0.000 0.730 58 E CA 0.009 56.392 56.400 -0.028 0.000 1.204 58 E CB -0.205 29.478 29.700 -0.029 0.000 1.863 58 E HN 0.094 nan 8.360 nan 0.000 0.366 59 A N 0.299 123.053 122.820 -0.110 0.000 2.119 59 A HA 0.284 4.599 4.320 -0.008 0.000 0.216 59 A C 1.184 178.679 177.584 -0.147 0.000 1.152 59 A CA 1.640 53.610 52.037 -0.111 0.000 0.708 59 A CB -0.797 18.139 19.000 -0.107 0.000 0.805 59 A HN 0.623 nan 8.150 nan 0.000 0.460 60 G N -1.544 107.120 108.800 -0.228 0.000 2.569 60 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.259 60 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.259 60 G C -0.361 174.303 174.900 -0.392 0.000 1.263 60 G CA 0.242 45.198 45.100 -0.240 0.000 0.928 60 G HN 0.587 nan 8.290 nan 0.000 0.572 61 Y N 1.325 121.568 120.300 -0.095 0.000 2.335 61 Y HA 0.577 5.122 4.550 -0.008 0.000 0.338 61 Y C 1.168 177.032 175.900 -0.060 0.000 0.977 61 Y CA -0.062 57.989 58.100 -0.081 0.000 1.114 61 Y CB 1.848 40.232 38.460 -0.126 0.000 1.182 61 Y HN 0.917 nan 8.280 nan 0.000 0.463 62 S N 1.341 117.081 115.700 0.067 0.000 2.589 62 S HA 0.061 4.526 4.470 -0.008 0.000 0.265 62 S C 0.972 175.603 174.600 0.050 0.000 1.342 62 S CA -0.564 57.660 58.200 0.040 0.000 1.005 62 S CB 0.902 64.114 63.200 0.020 0.000 0.909 62 S HN 0.800 nan 8.310 nan 0.000 0.555 63 E N 0.791 121.002 120.200 0.018 0.000 2.085 63 E HA -0.247 4.098 4.350 -0.008 0.000 0.194 63 E C 1.989 178.590 176.600 0.003 0.000 0.994 63 E CA 1.590 57.989 56.400 -0.002 0.000 0.801 63 E CB -0.251 29.439 29.700 -0.017 0.000 0.743 63 E HN 0.954 nan 8.360 nan 0.000 0.453 64 E N 1.370 121.578 120.200 0.014 0.000 2.097 64 E HA -0.255 4.091 4.350 -0.008 0.000 0.196 64 E C 1.766 178.395 176.600 0.048 0.000 1.000 64 E CA 1.565 57.976 56.400 0.019 0.000 0.804 64 E CB 0.013 29.724 29.700 0.018 0.000 0.740 64 E HN 0.276 nan 8.360 nan 0.000 0.454 65 E N -0.306 119.949 120.200 0.091 0.000 2.072 65 E HA -0.170 4.176 4.350 -0.008 0.000 0.191 65 E C 2.288 179.012 176.600 0.206 0.000 0.985 65 E CA 1.302 57.814 56.400 0.187 0.000 0.801 65 E CB -0.116 29.755 29.700 0.285 0.000 0.750 65 E HN 0.419 nan 8.360 nan 0.000 0.452 66 C N 1.000 120.352 119.300 0.087 0.000 2.440 66 C HA -0.065 4.391 4.460 -0.008 0.000 0.278 66 C C 2.357 177.335 174.990 -0.020 0.000 1.295 66 C CA 0.450 59.463 59.018 -0.009 0.000 1.738 66 C CB -0.569 27.118 27.740 -0.089 0.000 1.987 66 C HN 0.369 nan 8.230 nan 0.000 0.492 67 K N 0.551 120.930 120.400 -0.035 0.000 2.152 67 K HA -0.198 4.117 4.320 -0.008 0.000 0.206 67 K C 2.030 178.601 176.600 -0.048 0.000 1.048 67 K CA 1.352 57.598 56.287 -0.068 0.000 0.933 67 K CB -0.218 32.253 32.500 -0.048 0.000 0.721 67 K HN 0.610 nan 8.250 nan 0.000 0.447 68 Q N -0.843 118.954 119.800 -0.006 0.000 2.297 68 Q HA -0.106 4.229 4.340 -0.008 0.000 0.204 68 Q C 0.911 176.821 176.000 -0.150 0.000 0.962 68 Q CA 1.060 56.824 55.803 -0.065 0.000 0.879 68 Q CB 0.117 28.816 28.738 -0.065 0.000 0.947 68 Q HN 0.377 nan 8.270 nan 0.000 0.462 69 Y N -0.011 120.210 120.300 -0.132 0.000 2.466 69 Y HA 0.045 4.591 4.550 -0.008 0.000 0.272 69 Y C 1.936 177.711 175.900 -0.208 0.000 1.169 69 Y CA 0.203 58.209 58.100 -0.157 0.000 1.285 69 Y CB 0.312 38.662 38.460 -0.184 0.000 1.078 69 Y HN -0.035 nan 8.280 nan 0.000 0.523 70 K N 0.711 121.029 120.400 -0.137 0.000 2.001 70 K HA -0.244 4.071 4.320 -0.008 0.000 0.214 70 K C 2.233 178.521 176.600 -0.520 0.000 1.050 70 K CA 1.648 57.741 56.287 -0.323 0.000 0.934 70 K CB -0.239 32.103 32.500 -0.263 0.000 0.718 70 K HN 0.266 nan 8.250 nan 0.000 0.443 71 A N 0.248 122.911 122.820 -0.262 0.000 2.014 71 A HA -0.041 4.274 4.320 -0.008 0.000 0.218 71 A C 2.140 179.671 177.584 -0.089 0.000 1.163 71 A CA 1.184 53.162 52.037 -0.098 0.000 0.652 71 A CB -0.305 18.713 19.000 0.031 0.000 0.808 71 A HN 0.188 nan 8.150 nan 0.000 0.449 72 V N -0.392 119.443 119.914 -0.131 0.000 2.307 72 V HA -0.229 3.887 4.120 -0.008 0.000 0.245 72 V C 2.547 178.558 176.094 -0.139 0.000 1.045 72 V CA 1.964 64.206 62.300 -0.096 0.000 1.024 72 V CB -0.918 30.863 31.823 -0.068 0.000 0.651 72 V HN 0.361 nan 8.190 nan 0.000 0.449 73 V N -0.774 119.009 119.914 -0.218 0.000 2.324 73 V HA -0.307 3.808 4.120 -0.008 0.000 0.250 73 V C 2.319 178.201 176.094 -0.353 0.000 1.060 73 V CA 2.211 64.255 62.300 -0.427 0.000 1.042 73 V CB -0.851 30.783 31.823 -0.316 0.000 0.650 73 V HN 0.492 nan 8.190 nan 0.000 0.450 74 Y N 0.321 120.490 120.300 -0.218 0.000 2.145 74 Y HA -0.179 4.366 4.550 -0.008 0.000 0.286 74 Y C 2.982 178.745 175.900 -0.229 0.000 1.145 74 Y CA 1.260 59.219 58.100 -0.234 0.000 1.148 74 Y CB -1.383 36.978 38.460 -0.166 0.000 0.981 74 Y HN 0.297 nan 8.280 nan 0.000 0.507 75 S N 0.084 115.792 115.700 0.013 0.000 2.368 75 S HA -0.215 4.250 4.470 -0.008 0.000 0.225 75 S C 1.810 176.376 174.600 -0.056 0.000 1.030 75 S CA 1.753 59.941 58.200 -0.020 0.000 0.999 75 S CB -0.567 62.633 63.200 0.000 0.000 0.844 75 S HN 0.620 nan 8.310 nan 0.000 0.459 76 N N -0.240 118.401 118.700 -0.098 0.000 2.120 76 N HA -0.079 4.656 4.740 -0.008 0.000 0.188 76 N C 1.697 177.159 175.510 -0.079 0.000 1.024 76 N CA 1.710 54.714 53.050 -0.076 0.000 0.852 76 N CB -0.288 38.140 38.487 -0.098 0.000 1.003 76 N HN 0.413 nan 8.380 nan 0.000 0.424 77 T N 1.516 115.959 114.554 -0.185 0.000 2.708 77 T HA -0.084 4.262 4.350 -0.008 0.000 0.266 77 T C 2.008 176.626 174.700 -0.137 0.000 1.037 77 T CA 0.866 62.872 62.100 -0.156 0.000 1.146 77 T CB -0.250 68.492 68.868 -0.210 0.000 0.865 77 T HN 0.165 nan 8.240 nan 0.000 0.435 78 I N 1.013 121.495 120.570 -0.146 0.000 2.163 78 I HA -0.238 3.927 4.170 -0.008 0.000 0.243 78 I C 2.903 178.965 176.117 -0.093 0.000 1.085 78 I CA 1.416 62.626 61.300 -0.150 0.000 1.347 78 I CB -0.426 37.476 38.000 -0.164 0.000 1.044 78 I HN 0.302 nan 8.210 nan 0.000 0.408 79 Q N 0.575 120.347 119.800 -0.047 0.000 2.096 79 Q HA -0.222 4.113 4.340 -0.008 0.000 0.204 79 Q C 2.257 178.269 176.000 0.020 0.000 0.982 79 Q CA 2.306 58.109 55.803 -0.000 0.000 0.850 79 Q CB 0.052 28.803 28.738 0.022 0.000 0.901 79 Q HN 0.464 nan 8.270 nan 0.000 0.422 80 S N 0.495 116.202 115.700 0.011 0.000 2.345 80 S HA -0.131 4.334 4.470 -0.008 0.000 0.220 80 S C 1.799 176.426 174.600 0.046 0.000 1.031 80 S CA 1.100 59.328 58.200 0.046 0.000 0.996 80 S CB -0.293 62.919 63.200 0.021 0.000 0.882 80 S HN 0.418 nan 8.310 nan 0.000 0.445 81 I N 2.057 122.610 120.570 -0.028 0.000 2.252 81 I HA -0.079 4.086 4.170 -0.008 0.000 0.245 81 I C 1.845 177.967 176.117 0.008 0.000 1.102 81 I CA 1.114 62.409 61.300 -0.008 0.000 1.385 81 I CB -0.314 37.645 38.000 -0.068 0.000 1.064 81 I HN 0.247 nan 8.210 nan 0.000 0.414 82 I N 0.417 120.956 120.570 -0.053 0.000 2.226 82 I HA -0.303 3.862 4.170 -0.008 0.000 0.245 82 I C 2.579 178.740 176.117 0.074 0.000 1.100 82 I CA 1.310 62.575 61.300 -0.059 0.000 1.374 82 I CB -0.705 37.226 38.000 -0.115 0.000 1.057 82 I HN 0.290 nan 8.210 nan 0.000 0.413 83 A N 1.001 123.874 122.820 0.089 0.000 1.940 83 A HA -0.190 4.125 4.320 -0.008 0.000 0.219 83 A C 2.259 179.884 177.584 0.070 0.000 1.176 83 A CA 1.592 53.701 52.037 0.121 0.000 0.631 83 A CB -0.729 18.383 19.000 0.186 0.000 0.814 83 A HN 0.404 nan 8.150 nan 0.000 0.446 84 I N -0.361 120.286 120.570 0.127 0.000 2.193 84 I HA -0.172 3.994 4.170 -0.008 0.000 0.240 84 I C 2.134 178.259 176.117 0.013 0.000 1.084 84 I CA 0.652 62.021 61.300 0.115 0.000 1.365 84 I CB -0.273 37.911 38.000 0.308 0.000 1.064 84 I HN 0.195 nan 8.210 nan 0.000 0.410 85 I N 0.864 121.490 120.570 0.095 0.000 2.208 85 I HA -0.299 3.866 4.170 -0.008 0.000 0.245 85 I C 2.637 178.806 176.117 0.088 0.000 1.097 85 I CA 1.586 62.965 61.300 0.132 0.000 1.363 85 I CB -1.342 36.799 38.000 0.234 0.000 1.051 85 I HN 0.292 nan 8.210 nan 0.000 0.413 86 R N 0.868 121.433 120.500 0.108 0.000 2.096 86 R HA -0.130 4.205 4.340 -0.008 0.000 0.235 86 R C 2.321 178.562 176.300 -0.098 0.000 1.127 86 R CA 1.533 57.666 56.100 0.055 0.000 0.968 86 R CB -0.119 30.242 30.300 0.102 0.000 0.861 86 R HN 0.330 nan 8.270 nan 0.000 0.440 87 A N 0.695 123.355 122.820 -0.266 0.000 1.972 87 A HA -0.168 4.148 4.320 -0.008 0.000 0.219 87 A C 2.142 179.556 177.584 -0.284 0.000 1.169 87 A CA 1.426 53.185 52.037 -0.463 0.000 0.635 87 A CB -0.415 17.801 19.000 -1.307 0.000 0.810 87 A HN 0.356 nan 8.150 nan 0.000 0.446 88 M N -0.539 118.930 119.600 -0.220 0.000 2.144 88 M HA -0.179 4.296 4.480 -0.008 0.000 0.260 88 M C 2.242 178.449 176.300 -0.156 0.000 1.067 88 M CA 1.525 56.711 55.300 -0.189 0.000 1.095 88 M CB -0.585 31.860 32.600 -0.258 0.000 1.365 88 M HN 0.533 nan 8.290 nan 0.000 0.406 89 G N 0.074 108.802 108.800 -0.120 0.000 2.404 89 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.215 89 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.215 89 G C 1.606 176.463 174.900 -0.072 0.000 1.174 89 G CA 0.510 45.559 45.100 -0.086 0.000 0.780 89 G HN 0.396 nan 8.290 nan 0.000 0.537 90 R N -0.216 120.239 120.500 -0.075 0.000 2.096 90 R HA 0.119 4.455 4.340 -0.008 0.000 0.235 90 R C 2.253 178.529 176.300 -0.041 0.000 1.127 90 R CA 0.781 56.850 56.100 -0.050 0.000 0.968 90 R CB -0.322 29.951 30.300 -0.045 0.000 0.861 90 R HN 0.328 nan 8.270 nan 0.000 0.440 91 L N 0.532 121.721 121.223 -0.057 0.000 2.607 91 L HA 0.126 4.462 4.340 -0.008 0.000 0.228 91 L C -0.064 176.782 176.870 -0.040 0.000 1.123 91 L CA -0.045 54.776 54.840 -0.032 0.000 0.890 91 L CB 0.140 42.188 42.059 -0.018 0.000 1.103 91 L HN 0.081 nan 8.230 nan 0.000 0.468 92 K N 1.357 121.722 120.400 -0.059 0.000 3.239 92 K HA -0.126 4.189 4.320 -0.008 0.000 0.270 92 K C -0.571 175.988 176.600 -0.069 0.000 1.049 92 K CA 0.723 56.975 56.287 -0.058 0.000 0.769 92 K CB -1.953 30.525 32.500 -0.035 0.000 1.305 92 K HN 0.334 nan 8.250 nan 0.000 0.469 93 I N 1.349 121.855 120.570 -0.107 0.000 2.362 93 I HA 0.187 4.353 4.170 -0.008 0.000 0.289 93 I C 0.651 176.649 176.117 -0.199 0.000 0.994 93 I CA -0.816 60.413 61.300 -0.119 0.000 1.158 93 I CB 1.405 39.343 38.000 -0.104 0.000 1.315 93 I HN -0.026 nan 8.210 nan 0.000 0.451 94 D N 5.119 125.432 120.400 -0.145 0.000 2.329 94 D HA 0.267 4.902 4.640 -0.008 0.000 0.246 94 D C -0.181 176.012 176.300 -0.177 0.000 1.111 94 D CA -0.004 53.901 54.000 -0.158 0.000 0.941 94 D CB 0.878 41.658 40.800 -0.033 0.000 1.169 94 D HN 0.063 nan 8.370 nan 0.000 0.441 95 F N 0.303 120.262 119.950 0.015 0.000 2.496 95 F HA 0.194 4.716 4.527 -0.007 0.000 0.344 95 F C 1.928 177.731 175.800 0.005 0.000 1.155 95 F CA -0.037 57.971 58.000 0.013 0.000 1.302 95 F CB 0.289 39.299 39.000 0.016 0.000 1.159 95 F HN 0.373 nan 8.300 nan 0.000 0.595 96 G N 0.371 109.299 108.800 0.213 0.000 2.511 96 G HA2 -0.201 3.755 3.960 -0.008 0.000 0.216 96 G HA3 -0.201 3.755 3.960 -0.008 0.000 0.216 96 G C 0.062 175.022 174.900 0.100 0.000 1.218 96 G CA 0.692 45.857 45.100 0.108 0.000 0.788 96 G HN 0.555 nan 8.290 nan 0.000 0.560 97 D N 0.386 120.842 120.400 0.093 0.000 2.317 97 D HA 0.520 5.156 4.640 -0.008 0.000 0.234 97 D C 1.245 177.572 176.300 0.045 0.000 1.112 97 D CA 0.012 54.038 54.000 0.043 0.000 0.840 97 D CB 1.401 42.201 40.800 -0.000 0.000 1.078 97 D HN 0.102 nan 8.370 nan 0.000 0.486 98 A N 3.535 126.388 122.820 0.054 0.000 2.225 98 A HA -0.013 4.302 4.320 -0.008 0.000 0.215 98 A C 1.884 179.454 177.584 -0.024 0.000 1.164 98 A CA 1.456 53.531 52.037 0.063 0.000 0.710 98 A CB -0.222 18.816 19.000 0.064 0.000 0.780 98 A HN 0.596 nan 8.150 nan 0.000 0.473 99 A N -0.442 122.341 122.820 -0.062 0.000 2.119 99 A HA -0.031 4.285 4.320 -0.008 0.000 0.217 99 A C 2.034 179.497 177.584 -0.201 0.000 1.153 99 A CA 0.623 52.602 52.037 -0.097 0.000 0.692 99 A CB -0.297 18.663 19.000 -0.068 0.000 0.799 99 A HN 0.405 nan 8.150 nan 0.000 0.458 100 R N -0.178 120.110 120.500 -0.353 0.000 2.189 100 R HA -0.009 4.326 4.340 -0.008 0.000 0.223 100 R C 2.232 177.996 176.300 -0.893 0.000 1.092 100 R CA 1.066 56.776 56.100 -0.651 0.000 0.989 100 R CB -0.929 28.846 30.300 -0.875 0.000 0.876 100 R HN 0.513 nan 8.270 nan 0.000 0.457 101 A N 1.796 124.186 122.820 -0.717 0.000 1.986 101 A HA -0.209 4.106 4.320 -0.008 0.000 0.220 101 A C 1.496 179.009 177.584 -0.117 0.000 1.171 101 A CA 1.944 53.828 52.037 -0.254 0.000 0.640 101 A CB -0.275 18.739 19.000 0.024 0.000 0.811 101 A HN 0.169 nan 8.150 nan 0.000 0.451 102 D N -0.118 120.204 120.400 -0.129 0.000 2.149 102 D HA -0.075 4.560 4.640 -0.008 0.000 0.201 102 D C 1.287 177.551 176.300 -0.061 0.000 0.972 102 D CA 1.107 55.069 54.000 -0.062 0.000 0.835 102 D CB -0.373 40.393 40.800 -0.056 0.000 0.966 102 D HN 0.380 nan 8.370 nan 0.000 0.476 103 D N 0.667 120.993 120.400 -0.124 0.000 2.117 103 D HA -0.054 4.581 4.640 -0.008 0.000 0.198 103 D C 2.047 178.311 176.300 -0.061 0.000 0.982 103 D CA 1.061 55.000 54.000 -0.102 0.000 0.828 103 D CB -0.168 40.548 40.800 -0.141 0.000 0.967 103 D HN 0.101 nan 8.370 nan 0.000 0.464 104 A N 1.148 123.931 122.820 -0.062 0.000 1.877 104 A HA -0.212 4.104 4.320 -0.008 0.000 0.216 104 A C 2.195 179.919 177.584 0.232 0.000 1.186 104 A CA 1.663 53.769 52.037 0.115 0.000 0.620 104 A CB -0.544 18.631 19.000 0.292 0.000 0.822 104 A HN 0.130 nan 8.150 nan 0.000 0.443 105 R N -0.967 119.640 120.500 0.178 0.000 2.081 105 R HA -0.224 4.111 4.340 -0.008 0.000 0.235 105 R C 2.357 178.762 176.300 0.175 0.000 1.131 105 R CA 1.993 58.218 56.100 0.208 0.000 0.960 105 R CB -0.259 30.105 30.300 0.105 0.000 0.856 105 R HN 0.521 nan 8.270 nan 0.000 0.436 106 Q N 0.640 120.488 119.800 0.080 0.000 2.119 106 Q HA -0.130 4.206 4.340 -0.008 0.000 0.201 106 Q C 1.961 177.978 176.000 0.028 0.000 0.972 106 Q CA 1.279 57.110 55.803 0.046 0.000 0.847 106 Q CB -0.344 28.399 28.738 0.008 0.000 0.903 106 Q HN 0.362 nan 8.270 nan 0.000 0.433 107 L N -0.431 120.776 121.223 -0.027 0.000 2.013 107 L HA -0.157 4.179 4.340 -0.008 0.000 0.212 107 L C 1.754 178.515 176.870 -0.181 0.000 1.073 107 L CA 1.933 56.680 54.840 -0.156 0.000 0.753 107 L CB -0.766 41.122 42.059 -0.285 0.000 0.890 107 L HN 0.276 nan 8.230 nan 0.000 0.432 108 F N -1.492 118.478 119.950 0.033 0.000 2.234 108 F HA -0.111 4.411 4.527 -0.008 0.000 0.299 108 F C 2.349 178.173 175.800 0.041 0.000 1.087 108 F CA 1.286 59.309 58.000 0.038 0.000 1.340 108 F CB -0.906 38.115 39.000 0.035 0.000 1.031 108 F HN -0.104 nan 8.300 nan 0.000 0.500 109 V N 0.277 120.308 119.914 0.195 0.000 2.295 109 V HA -0.288 3.828 4.120 -0.008 0.000 0.246 109 V C 2.368 178.523 176.094 0.102 0.000 1.049 109 V CA 1.680 64.054 62.300 0.123 0.000 1.024 109 V CB -0.670 31.204 31.823 0.085 0.000 0.648 109 V HN 0.302 nan 8.190 nan 0.000 0.447 110 L N -0.026 121.257 121.223 0.101 0.000 2.056 110 L HA -0.122 4.214 4.340 -0.008 0.000 0.207 110 L C 2.699 179.707 176.870 0.231 0.000 1.078 110 L CA 1.587 56.523 54.840 0.160 0.000 0.749 110 L CB -0.771 41.394 42.059 0.177 0.000 0.901 110 L HN 0.356 nan 8.230 nan 0.000 0.433 111 A N 0.113 123.022 122.820 0.149 0.000 1.969 111 A HA -0.079 4.237 4.320 -0.008 0.000 0.218 111 A C 2.316 179.988 177.584 0.147 0.000 1.169 111 A CA 1.517 53.646 52.037 0.153 0.000 0.635 111 A CB -1.016 17.995 19.000 0.018 0.000 0.810 111 A HN 0.448 nan 8.150 nan 0.000 0.445 112 G N -1.336 107.543 108.800 0.131 0.000 2.534 112 G HA2 0.209 4.165 3.960 -0.008 0.000 0.217 112 G HA3 0.209 4.165 3.960 -0.008 0.000 0.217 112 G C 1.166 176.107 174.900 0.068 0.000 1.128 112 G CA 1.014 46.181 45.100 0.112 0.000 0.784 112 G HN 0.813 nan 8.290 nan 0.000 0.542 113 A N -0.793 122.055 122.820 0.047 0.000 2.431 113 A HA 0.808 5.124 4.320 -0.008 0.000 0.239 113 A C 1.124 178.667 177.584 -0.069 0.000 1.230 113 A CA 0.789 52.821 52.037 -0.008 0.000 0.928 113 A CB 0.253 19.241 19.000 -0.020 0.000 1.006 113 A HN 0.575 nan 8.150 nan 0.000 0.520 114 A N -0.521 122.263 122.820 -0.059 0.000 2.281 114 A HA 0.663 4.979 4.320 -0.008 0.000 0.329 114 A C 0.616 178.195 177.584 -0.007 0.000 1.122 114 A CA 0.002 51.959 52.037 -0.134 0.000 0.850 114 A CB 0.933 19.765 19.000 -0.281 0.000 1.207 114 A HN 0.104 nan 8.150 nan 0.000 0.495 115 E N -0.337 119.856 120.200 -0.011 0.000 2.201 115 E HA 0.088 4.433 4.350 -0.008 0.000 0.193 115 E C 0.436 177.072 176.600 0.060 0.000 0.957 115 E CA 1.264 57.678 56.400 0.023 0.000 0.858 115 E CB 0.193 29.895 29.700 0.003 0.000 0.816 115 E HN 0.786 nan 8.360 nan 0.000 0.475 116 E N -1.815 118.441 120.200 0.093 0.000 2.410 116 E HA 0.564 4.910 4.350 -0.008 0.000 0.269 116 E C -0.031 176.706 176.600 0.228 0.000 0.937 116 E CA -1.123 55.348 56.400 0.119 0.000 0.793 116 E CB 0.818 30.566 29.700 0.080 0.000 1.314 116 E HN 0.046 nan 8.360 nan 0.000 0.447 117 G N 0.763 109.674 108.800 0.185 0.000 2.287 117 G HA2 0.314 4.269 3.960 -0.008 0.000 0.235 117 G HA3 0.314 4.269 3.960 -0.008 0.000 0.235 117 G C -0.585 174.530 174.900 0.358 0.000 1.258 117 G CA 0.445 45.669 45.100 0.207 0.000 0.884 117 G HN 0.477 nan 8.290 nan 0.000 0.518 118 F N 0.234 120.215 119.950 0.052 0.000 2.779 118 F HA 0.845 5.367 4.527 -0.008 0.000 0.316 118 F C -1.045 174.440 175.800 -0.525 0.000 1.164 118 F CA -2.082 55.876 58.000 -0.070 0.000 0.924 118 F CB 2.005 40.972 39.000 -0.055 0.000 1.348 118 F HN 0.590 nan 8.300 nan 0.000 0.467 119 M N 2.105 121.302 119.600 -0.672 0.000 2.365 119 M HA 0.662 5.137 4.480 -0.008 0.000 0.287 119 M C -1.320 174.832 176.300 -0.246 0.000 1.154 119 M CA -0.206 54.615 55.300 -0.799 0.000 0.941 119 M CB 2.161 33.955 32.600 -1.344 0.000 1.704 119 M HN 1.080 nan 8.290 nan 0.000 0.479 120 T N 0.776 115.234 114.554 -0.160 0.000 2.865 120 T HA 0.850 5.196 4.350 -0.008 0.000 0.294 120 T C 0.557 175.211 174.700 -0.076 0.000 1.119 120 T CA -0.340 61.741 62.100 -0.031 0.000 1.007 120 T CB 1.347 70.263 68.868 0.079 0.000 1.225 120 T HN 0.751 nan 8.240 nan 0.000 0.515 121 A N -0.075 122.719 122.820 -0.044 0.000 1.969 121 A HA -0.005 4.311 4.320 -0.008 0.000 0.218 121 A C 2.127 179.682 177.584 -0.048 0.000 1.169 121 A CA 1.775 53.782 52.037 -0.050 0.000 0.635 121 A CB -0.975 18.007 19.000 -0.031 0.000 0.810 121 A HN 1.001 nan 8.150 nan 0.000 0.445 122 E N -0.381 119.802 120.200 -0.028 0.000 2.031 122 E HA -0.211 4.135 4.350 -0.008 0.000 0.193 122 E C 1.932 178.505 176.600 -0.045 0.000 0.994 122 E CA 1.466 57.852 56.400 -0.023 0.000 0.800 122 E CB -0.230 29.471 29.700 0.001 0.000 0.752 122 E HN 0.432 nan 8.360 nan 0.000 0.447 123 L N 1.117 122.305 121.223 -0.058 0.000 2.017 123 L HA -0.115 4.220 4.340 -0.008 0.000 0.208 123 L C 2.362 179.136 176.870 -0.161 0.000 1.073 123 L CA 2.314 57.078 54.840 -0.127 0.000 0.745 123 L CB -0.836 41.078 42.059 -0.241 0.000 0.894 123 L HN 0.206 nan 8.230 nan 0.000 0.432 124 A N -0.502 122.217 122.820 -0.169 0.000 1.908 124 A HA -0.145 4.171 4.320 -0.008 0.000 0.218 124 A C 2.348 179.872 177.584 -0.100 0.000 1.181 124 A CA 1.806 53.751 52.037 -0.153 0.000 0.627 124 A CB -1.664 17.248 19.000 -0.147 0.000 0.818 124 A HN 0.555 nan 8.150 nan 0.000 0.445 125 G N -0.753 108.001 108.800 -0.077 0.000 2.418 125 G HA2 -0.093 3.863 3.960 -0.008 0.000 0.217 125 G HA3 -0.093 3.863 3.960 -0.008 0.000 0.217 125 G C 1.521 176.390 174.900 -0.053 0.000 1.158 125 G CA 1.142 46.209 45.100 -0.054 0.000 0.771 125 G HN 0.317 nan 8.290 nan 0.000 0.545 126 V N 1.229 121.105 119.914 -0.063 0.000 2.287 126 V HA -0.207 3.908 4.120 -0.008 0.000 0.248 126 V C 2.807 178.867 176.094 -0.058 0.000 1.053 126 V CA 1.850 64.112 62.300 -0.064 0.000 1.027 126 V CB -0.362 31.418 31.823 -0.072 0.000 0.646 126 V HN 0.420 nan 8.190 nan 0.000 0.447 127 I N -0.812 119.714 120.570 -0.073 0.000 2.286 127 I HA -0.216 3.950 4.170 -0.008 0.000 0.245 127 I C 2.511 178.639 176.117 0.018 0.000 1.104 127 I CA 1.441 62.709 61.300 -0.053 0.000 1.397 127 I CB -0.458 37.469 38.000 -0.123 0.000 1.072 127 I HN 0.240 nan 8.210 nan 0.000 0.417 128 K N 0.797 121.200 120.400 0.004 0.000 2.032 128 K HA -0.178 4.138 4.320 -0.008 0.000 0.209 128 K C 2.292 178.935 176.600 0.070 0.000 1.048 128 K CA 1.515 57.837 56.287 0.059 0.000 0.927 128 K CB -0.193 32.316 32.500 0.016 0.000 0.712 128 K HN 0.253 nan 8.250 nan 0.000 0.441 129 R N 0.662 121.172 120.500 0.018 0.000 2.081 129 R HA -0.115 4.221 4.340 -0.008 0.000 0.235 129 R C 2.404 178.714 176.300 0.015 0.000 1.131 129 R CA 1.294 57.393 56.100 -0.003 0.000 0.960 129 R CB -0.487 29.791 30.300 -0.036 0.000 0.856 129 R HN 0.159 nan 8.270 nan 0.000 0.436 130 L N -0.621 120.626 121.223 0.040 0.000 1.994 130 L HA -0.190 4.145 4.340 -0.008 0.000 0.208 130 L C 2.519 179.500 176.870 0.185 0.000 1.071 130 L CA 1.355 56.255 54.840 0.100 0.000 0.745 130 L CB -0.640 41.482 42.059 0.105 0.000 0.892 130 L HN 0.412 nan 8.230 nan 0.000 0.431 131 W N 1.691 122.972 121.300 -0.031 0.000 2.318 131 W HA -0.257 4.399 4.660 -0.008 0.000 0.313 131 W C 2.344 178.833 176.519 -0.050 0.000 1.221 131 W CA 1.453 58.764 57.345 -0.057 0.000 1.266 131 W CB 0.010 29.414 29.460 -0.094 0.000 1.150 131 W HN 0.114 nan 8.180 nan 0.000 0.496 132 K N 0.176 120.541 120.400 -0.057 0.000 2.211 132 K HA -0.194 4.121 4.320 -0.008 0.000 0.204 132 K C 0.349 176.866 176.600 -0.138 0.000 1.047 132 K CA 1.143 57.334 56.287 -0.160 0.000 0.935 132 K CB -0.583 31.879 32.500 -0.064 0.000 0.728 132 K HN 0.139 nan 8.250 nan 0.000 0.452 133 D N -0.196 120.172 120.400 -0.052 0.000 2.414 133 D HA -0.044 4.591 4.640 -0.008 0.000 0.242 133 D C 1.127 177.422 176.300 -0.009 0.000 1.129 133 D CA 0.067 54.071 54.000 0.008 0.000 0.885 133 D CB 1.091 41.956 40.800 0.108 0.000 1.198 133 D HN 0.014 nan 8.370 nan 0.000 0.437 134 S N 1.867 117.571 115.700 0.007 0.000 2.387 134 S HA -0.037 4.428 4.470 -0.008 0.000 0.226 134 S C 2.084 176.694 174.600 0.016 0.000 1.026 134 S CA 0.702 58.896 58.200 -0.011 0.000 0.972 134 S CB -0.431 62.764 63.200 -0.008 0.000 0.814 134 S HN 0.581 nan 8.310 nan 0.000 0.477 135 G N 1.307 110.140 108.800 0.055 0.000 2.408 135 G HA2 -0.084 3.872 3.960 -0.008 0.000 0.217 135 G HA3 -0.084 3.872 3.960 -0.008 0.000 0.217 135 G C 1.428 176.344 174.900 0.028 0.000 1.150 135 G CA 0.933 46.050 45.100 0.028 0.000 0.776 135 G HN 0.470 nan 8.290 nan 0.000 0.542 136 V N 0.333 120.302 119.914 0.092 0.000 2.427 136 V HA -0.158 3.957 4.120 -0.008 0.000 0.248 136 V C 2.957 179.119 176.094 0.114 0.000 1.051 136 V CA 1.673 64.049 62.300 0.127 0.000 1.048 136 V CB -0.233 31.716 31.823 0.211 0.000 0.666 136 V HN 0.291 nan 8.190 nan 0.000 0.456 137 Q N -0.293 119.514 119.800 0.013 0.000 2.119 137 Q HA -0.065 4.271 4.340 -0.008 0.000 0.201 137 Q C 2.425 178.492 176.000 0.112 0.000 0.972 137 Q CA 1.698 57.492 55.803 -0.014 0.000 0.847 137 Q CB -0.512 28.134 28.738 -0.154 0.000 0.903 137 Q HN 0.650 nan 8.270 nan 0.000 0.433 138 A N 0.121 122.982 122.820 0.067 0.000 1.930 138 A HA -0.175 4.141 4.320 -0.008 0.000 0.217 138 A C 2.467 180.109 177.584 0.097 0.000 1.175 138 A CA 1.445 53.519 52.037 0.062 0.000 0.627 138 A CB -1.050 17.967 19.000 0.028 0.000 0.815 138 A HN 0.503 nan 8.150 nan 0.000 0.443 139 C N -1.503 117.869 119.300 0.121 0.000 2.446 139 C HA -0.050 4.405 4.460 -0.008 0.000 0.277 139 C C 2.427 177.604 174.990 0.313 0.000 1.275 139 C CA 1.053 60.169 59.018 0.164 0.000 1.727 139 C CB -1.538 26.251 27.740 0.082 0.000 2.010 139 C HN 0.664 nan 8.230 nan 0.000 0.486 140 F N 2.713 122.786 119.950 0.206 0.000 2.120 140 F HA -0.116 4.407 4.527 -0.007 0.000 0.300 140 F C 1.984 177.879 175.800 0.158 0.000 1.095 140 F CA 2.214 60.369 58.000 0.258 0.000 1.249 140 F CB -0.689 38.466 39.000 0.258 0.000 0.995 140 F HN 0.250 nan 8.300 nan 0.000 0.480 141 N N 0.656 119.356 118.700 -0.000 0.000 2.571 141 N HA -0.052 4.683 4.740 -0.008 0.000 0.189 141 N C 0.737 176.169 175.510 -0.129 0.000 1.154 141 N CA 0.654 53.620 53.050 -0.140 0.000 0.907 141 N CB -0.262 38.230 38.487 0.010 0.000 0.977 141 N HN 0.456 nan 8.380 nan 0.000 0.449 142 R N -0.081 120.391 120.500 -0.047 0.000 2.633 142 R HA 0.159 4.494 4.340 -0.008 0.000 0.348 142 R C 1.338 177.572 176.300 -0.110 0.000 1.100 142 R CA -0.067 56.019 56.100 -0.024 0.000 1.068 142 R CB 0.273 30.618 30.300 0.075 0.000 1.351 142 R HN 0.134 nan 8.270 nan 0.000 0.575 143 S N 1.103 116.584 115.700 -0.365 0.000 2.442 143 S HA -0.231 4.235 4.470 -0.008 0.000 0.236 143 S C 1.901 176.073 174.600 -0.713 0.000 1.007 143 S CA 0.777 58.430 58.200 -0.912 0.000 0.965 143 S CB -0.214 62.550 63.200 -0.726 0.000 0.773 143 S HN 0.468 nan 8.310 nan 0.000 0.504 144 R N 1.730 121.998 120.500 -0.386 0.000 2.211 144 R HA -0.078 4.258 4.340 -0.008 0.000 0.240 144 R C 1.610 177.792 176.300 -0.196 0.000 1.144 144 R CA 1.689 57.631 56.100 -0.263 0.000 0.992 144 R CB -0.717 29.461 30.300 -0.203 0.000 0.869 144 R HN 0.520 nan 8.270 nan 0.000 0.462 145 E N 0.043 120.141 120.200 -0.169 0.000 2.371 145 E HA -0.028 4.317 4.350 -0.008 0.000 0.194 145 E C -0.101 176.564 176.600 0.108 0.000 1.012 145 E CA 0.721 57.125 56.400 0.008 0.000 0.860 145 E CB 0.104 29.869 29.700 0.108 0.000 0.811 145 E HN 0.546 nan 8.360 nan 0.000 0.502 146 Y N -2.046 118.249 120.300 -0.009 0.000 3.175 146 Y HA 0.444 4.989 4.550 -0.007 0.000 0.294 146 Y C -0.775 175.132 175.900 0.011 0.000 1.750 146 Y CA -1.394 56.711 58.100 0.008 0.000 1.054 146 Y CB 0.543 39.015 38.460 0.020 0.000 1.465 146 Y HN -0.392 nan 8.280 nan 0.000 0.535 147 Q N 1.718 121.642 119.800 0.207 0.000 2.394 147 Q HA 0.479 4.815 4.340 -0.008 0.000 0.259 147 Q C -1.865 174.213 176.000 0.130 0.000 1.021 147 Q CA -0.476 55.379 55.803 0.086 0.000 0.805 147 Q CB 2.332 31.131 28.738 0.103 0.000 1.226 147 Q HN 0.669 nan 8.270 nan 0.000 0.476 148 L N 3.889 125.109 121.223 -0.006 0.000 2.381 148 L HA 0.375 4.710 4.340 -0.008 0.000 0.274 148 L C -0.622 176.279 176.870 0.051 0.000 0.988 148 L CA -0.477 54.405 54.840 0.071 0.000 0.824 148 L CB 1.455 43.541 42.059 0.045 0.000 1.263 148 L HN 0.420 nan 8.230 nan 0.000 0.410 149 N N 2.770 121.522 118.700 0.088 0.000 2.345 149 N HA -0.043 4.692 4.740 -0.008 0.000 0.243 149 N C -0.165 175.393 175.510 0.080 0.000 1.246 149 N CA -0.027 53.068 53.050 0.075 0.000 0.863 149 N CB 0.613 39.155 38.487 0.092 0.000 1.096 149 N HN 0.529 nan 8.380 nan 0.000 0.446 150 D N -0.011 120.420 120.400 0.051 0.000 2.336 150 D HA 0.014 4.649 4.640 -0.008 0.000 0.229 150 D C 0.205 176.526 176.300 0.034 0.000 1.061 150 D CA 0.512 54.542 54.000 0.049 0.000 0.875 150 D CB 0.029 40.841 40.800 0.020 0.000 0.904 150 D HN 0.395 nan 8.370 nan 0.000 0.525 151 S N -0.131 115.588 115.700 0.031 0.000 2.557 151 S HA 0.216 4.682 4.470 -0.008 0.000 0.223 151 S C 1.787 176.418 174.600 0.051 0.000 0.969 151 S CA -0.076 58.101 58.200 -0.039 0.000 0.927 151 S CB 0.800 63.960 63.200 -0.067 0.000 0.806 151 S HN 0.277 nan 8.310 nan 0.000 0.489 152 A N 2.136 125.020 122.820 0.106 0.000 1.845 152 A HA 0.093 4.408 4.320 -0.008 0.000 0.215 152 A C 2.331 179.842 177.584 -0.122 0.000 1.195 152 A CA 1.641 53.717 52.037 0.066 0.000 0.616 152 A CB -1.142 17.957 19.000 0.165 0.000 0.832 152 A HN 0.531 nan 8.150 nan 0.000 0.443 153 A N -1.733 121.079 122.820 -0.014 0.000 1.930 153 A HA -0.084 4.232 4.320 -0.008 0.000 0.217 153 A C 2.101 179.625 177.584 -0.101 0.000 1.175 153 A CA 1.652 53.622 52.037 -0.111 0.000 0.627 153 A CB -0.861 18.262 19.000 0.205 0.000 0.815 153 A HN 0.748 nan 8.150 nan 0.000 0.443 154 Y N -0.537 119.658 120.300 -0.175 0.000 2.081 154 Y HA -0.343 4.203 4.550 -0.007 0.000 0.280 154 Y C 2.176 177.902 175.900 -0.290 0.000 1.163 154 Y CA 2.448 60.389 58.100 -0.266 0.000 1.135 154 Y CB -0.511 37.694 38.460 -0.424 0.000 0.970 154 Y HN 0.385 nan 8.280 nan 0.000 0.498 155 Y N -0.445 119.812 120.300 -0.071 0.000 2.263 155 Y HA -0.128 4.417 4.550 -0.008 0.000 0.292 155 Y C 2.352 178.031 175.900 -0.369 0.000 1.130 155 Y CA 1.283 59.261 58.100 -0.204 0.000 1.179 155 Y CB -0.737 37.680 38.460 -0.073 0.000 0.998 155 Y HN 0.121 nan 8.280 nan 0.000 0.532 156 L N -0.239 120.737 121.223 -0.412 0.000 2.093 156 L HA -0.203 4.132 4.340 -0.008 0.000 0.208 156 L C 1.831 178.358 176.870 -0.572 0.000 1.085 156 L CA 0.986 55.335 54.840 -0.819 0.000 0.755 156 L CB -0.460 40.476 42.059 -1.872 0.000 0.904 156 L HN 0.221 nan 8.230 nan 0.000 0.435 157 N N -0.148 118.386 118.700 -0.277 0.000 2.381 157 N HA -0.134 4.602 4.740 -0.008 0.000 0.182 157 N C 0.574 176.026 175.510 -0.097 0.000 1.025 157 N CA 1.054 54.108 53.050 0.007 0.000 0.888 157 N CB -0.133 38.381 38.487 0.045 0.000 0.965 157 N HN 0.274 nan 8.380 nan 0.000 0.438 158 D N 0.136 120.412 120.400 -0.207 0.000 2.491 158 D HA 0.153 4.788 4.640 -0.008 0.000 0.228 158 D C 1.615 177.811 176.300 -0.173 0.000 1.183 158 D CA -0.181 53.697 54.000 -0.203 0.000 0.827 158 D CB 0.100 40.712 40.800 -0.313 0.000 0.989 158 D HN 0.125 nan 8.370 nan 0.000 0.494 159 L N 0.214 121.344 121.223 -0.154 0.000 2.042 159 L HA -0.188 4.148 4.340 -0.008 0.000 0.210 159 L C 1.632 178.415 176.870 -0.144 0.000 1.076 159 L CA 1.326 56.071 54.840 -0.159 0.000 0.749 159 L CB 0.084 42.059 42.059 -0.139 0.000 0.893 159 L HN 0.048 nan 8.230 nan 0.000 0.432 160 D N -0.420 119.919 120.400 -0.101 0.000 2.103 160 D HA -0.278 4.357 4.640 -0.008 0.000 0.190 160 D C 2.130 178.373 176.300 -0.095 0.000 0.997 160 D CA 1.521 55.472 54.000 -0.082 0.000 0.833 160 D CB -0.137 40.631 40.800 -0.052 0.000 0.961 160 D HN 0.250 nan 8.370 nan 0.000 0.447 161 R N 0.469 120.908 120.500 -0.101 0.000 2.083 161 R HA -0.128 4.208 4.340 -0.008 0.000 0.237 161 R C 2.575 178.746 176.300 -0.216 0.000 1.137 161 R CA 1.189 57.236 56.100 -0.088 0.000 0.951 161 R CB -0.391 29.872 30.300 -0.063 0.000 0.851 161 R HN 0.170 nan 8.270 nan 0.000 0.434 162 I N 0.528 120.854 120.570 -0.406 0.000 2.394 162 I HA -0.176 3.989 4.170 -0.008 0.000 0.251 162 I C 2.297 178.106 176.117 -0.514 0.000 1.136 162 I CA 1.118 61.883 61.300 -0.892 0.000 1.425 162 I CB -0.165 37.495 38.000 -0.567 0.000 1.079 162 I HN 0.316 nan 8.210 nan 0.000 0.425 163 A N -0.544 122.125 122.820 -0.252 0.000 2.119 163 A HA -0.012 4.303 4.320 -0.008 0.000 0.216 163 A C 1.121 178.675 177.584 -0.051 0.000 1.152 163 A CA 0.256 52.202 52.037 -0.152 0.000 0.708 163 A CB -0.168 18.741 19.000 -0.151 0.000 0.805 163 A HN 0.256 nan 8.150 nan 0.000 0.460 164 Q N -0.049 119.743 119.800 -0.014 0.000 2.333 164 Q HA 0.043 4.378 4.340 -0.008 0.000 0.299 164 Q C -1.581 174.484 176.000 0.109 0.000 1.067 164 Q CA -1.372 54.461 55.803 0.051 0.000 0.943 164 Q CB -0.075 28.707 28.738 0.074 0.000 1.233 164 Q HN 0.197 nan 8.270 nan 0.000 0.401 165 P HA -0.114 nan 4.420 nan 0.000 0.218 165 P C -0.102 177.267 177.300 0.115 0.000 1.148 165 P CA 1.321 64.473 63.100 0.087 0.000 0.822 165 P CB 0.324 32.056 31.700 0.054 0.000 0.784 166 N N -2.078 116.689 118.700 0.111 0.000 2.380 166 N HA 0.059 4.795 4.740 -0.008 0.000 0.255 166 N C -0.360 175.223 175.510 0.121 0.000 1.158 166 N CA -0.511 52.595 53.050 0.094 0.000 0.878 166 N CB -0.386 38.135 38.487 0.057 0.000 1.138 166 N HN 0.110 nan 8.380 nan 0.000 0.509 167 Y N 1.677 122.006 120.300 0.049 0.000 2.620 167 Y HA 0.156 4.702 4.550 -0.008 0.000 0.330 167 Y C -0.377 175.533 175.900 0.018 0.000 1.186 167 Y CA -0.063 58.062 58.100 0.042 0.000 1.467 167 Y CB 0.225 38.731 38.460 0.076 0.000 1.262 167 Y HN 0.039 nan 8.280 nan 0.000 0.550 168 I N 9.471 129.689 120.570 -0.587 0.000 2.447 168 I HA 0.290 4.456 4.170 -0.008 0.000 0.287 168 I C -2.351 173.272 176.117 -0.823 0.000 1.023 168 I CA -2.357 58.580 61.300 -0.604 0.000 1.083 168 I CB 1.888 39.742 38.000 -0.242 0.000 1.245 168 I HN 0.549 nan 8.210 nan 0.000 0.434 169 P HA 0.037 nan 4.420 nan 0.000 0.264 169 P C 0.112 177.304 177.300 -0.180 0.000 1.193 169 P CA -0.035 62.794 63.100 -0.452 0.000 0.763 169 P CB 0.326 31.877 31.700 -0.248 0.000 0.810 170 T N 0.069 114.607 114.554 -0.027 0.000 2.667 170 T HA 0.024 4.369 4.350 -0.008 0.000 0.305 170 T C 1.280 175.942 174.700 -0.064 0.000 1.022 170 T CA -0.180 61.910 62.100 -0.017 0.000 0.995 170 T CB 0.322 69.218 68.868 0.047 0.000 1.026 170 T HN 0.371 nan 8.240 nan 0.000 0.527 171 Q N -0.333 119.430 119.800 -0.062 0.000 2.079 171 Q HA -0.162 4.174 4.340 -0.008 0.000 0.200 171 Q C 2.383 178.300 176.000 -0.138 0.000 0.974 171 Q CA 1.552 57.291 55.803 -0.107 0.000 0.840 171 Q CB -0.278 28.438 28.738 -0.036 0.000 0.898 171 Q HN 0.778 nan 8.270 nan 0.000 0.430 172 Q N 1.166 120.925 119.800 -0.069 0.000 2.170 172 Q HA -0.168 4.167 4.340 -0.008 0.000 0.203 172 Q C 1.173 177.107 176.000 -0.109 0.000 0.976 172 Q CA 1.503 57.253 55.803 -0.089 0.000 0.858 172 Q CB 0.031 28.771 28.738 0.003 0.000 0.907 172 Q HN 0.282 nan 8.270 nan 0.000 0.433 173 D N -1.058 119.366 120.400 0.040 0.000 2.117 173 D HA -0.118 4.518 4.640 -0.008 0.000 0.198 173 D C 1.808 178.101 176.300 -0.011 0.000 0.982 173 D CA 1.300 55.405 54.000 0.175 0.000 0.828 173 D CB -0.143 40.844 40.800 0.312 0.000 0.967 173 D HN 0.167 nan 8.370 nan 0.000 0.464 174 V N 1.290 121.050 119.914 -0.256 0.000 2.358 174 V HA -0.173 3.942 4.120 -0.008 0.000 0.246 174 V C 2.630 178.429 176.094 -0.491 0.000 1.047 174 V CA 0.890 62.833 62.300 -0.595 0.000 1.035 174 V CB -0.376 30.747 31.823 -1.166 0.000 0.658 174 V HN 0.233 nan 8.190 nan 0.000 0.452 175 L N -0.321 120.676 121.223 -0.378 0.000 2.042 175 L HA -0.180 4.156 4.340 -0.008 0.000 0.210 175 L C 2.725 179.451 176.870 -0.239 0.000 1.076 175 L CA 1.612 56.285 54.840 -0.277 0.000 0.749 175 L CB -0.328 41.587 42.059 -0.241 0.000 0.893 175 L HN 0.260 nan 8.230 nan 0.000 0.432 176 R N -0.014 120.316 120.500 -0.283 0.000 2.307 176 R HA 0.009 4.344 4.340 -0.008 0.000 0.199 176 R C 0.837 177.115 176.300 -0.036 0.000 1.000 176 R CA 0.537 56.438 56.100 -0.332 0.000 1.023 176 R CB -0.954 28.837 30.300 -0.848 0.000 0.908 176 R HN 0.481 nan 8.270 nan 0.000 0.473 177 T N -0.547 114.042 114.554 0.058 0.000 2.856 177 T HA 0.269 4.615 4.350 -0.008 0.000 0.306 177 T C 0.256 175.007 174.700 0.085 0.000 1.062 177 T CA -0.411 61.777 62.100 0.147 0.000 1.083 177 T CB 1.235 70.202 68.868 0.165 0.000 0.984 177 T HN 0.037 nan 8.240 nan 0.000 0.542 178 R N 1.032 121.589 120.500 0.096 0.000 2.360 178 R HA 0.625 4.961 4.340 -0.008 0.000 0.318 178 R C -1.328 175.009 176.300 0.061 0.000 0.950 178 R CA -0.771 55.368 56.100 0.065 0.000 0.837 178 R CB 2.031 32.367 30.300 0.060 0.000 1.165 178 R HN 0.486 nan 8.270 nan 0.000 0.458 179 V N 3.268 123.217 119.914 0.058 0.000 2.495 179 V HA 0.242 4.357 4.120 -0.008 0.000 0.298 179 V C -0.048 176.065 176.094 0.032 0.000 1.031 179 V CA -0.903 61.423 62.300 0.045 0.000 0.871 179 V CB 1.902 33.765 31.823 0.067 0.000 0.988 179 V HN 0.604 nan 8.190 nan 0.000 0.432 180 K N 3.818 124.231 120.400 0.021 0.000 2.237 180 K HA 0.200 4.515 4.320 -0.008 0.000 0.283 180 K C 0.201 176.813 176.600 0.019 0.000 1.080 180 K CA -0.149 56.151 56.287 0.021 0.000 0.965 180 K CB 0.103 32.614 32.500 0.018 0.000 1.098 180 K HN 0.891 nan 8.250 nan 0.000 0.434 181 T N 0.663 115.232 114.554 0.025 0.000 2.837 181 T HA 0.318 4.663 4.350 -0.008 0.000 0.285 181 T C 0.046 174.762 174.700 0.027 0.000 0.984 181 T CA -0.857 61.258 62.100 0.025 0.000 1.049 181 T CB 1.424 70.310 68.868 0.030 0.000 0.947 181 T HN 0.471 nan 8.240 nan 0.000 0.472 182 T N -0.347 114.222 114.554 0.025 0.000 2.829 182 T HA 0.777 5.122 4.350 -0.008 0.000 0.280 182 T C 0.622 175.341 174.700 0.032 0.000 0.999 182 T CA -0.201 61.915 62.100 0.028 0.000 0.983 182 T CB 1.098 69.981 68.868 0.024 0.000 0.968 182 T HN 1.788 nan 8.240 nan 0.000 0.446 183 G N 1.875 110.697 108.800 0.037 0.000 2.698 183 G HA2 -0.089 3.866 3.960 -0.008 0.000 0.225 183 G HA3 -0.089 3.866 3.960 -0.008 0.000 0.225 183 G C -0.679 174.254 174.900 0.055 0.000 1.345 183 G CA -0.602 44.524 45.100 0.043 0.000 0.871 183 G HN 1.037 nan 8.290 nan 0.000 0.540 184 I N 0.337 120.949 120.570 0.070 0.000 2.325 184 I HA 0.389 4.554 4.170 -0.008 0.000 0.291 184 I C 0.634 176.810 176.117 0.098 0.000 1.019 184 I CA -0.709 60.653 61.300 0.103 0.000 1.302 184 I CB 1.433 39.517 38.000 0.141 0.000 1.401 184 I HN 0.351 nan 8.210 nan 0.000 0.485 185 V N 6.583 126.549 119.914 0.086 0.000 2.407 185 V HA 0.236 4.352 4.120 -0.008 0.000 0.278 185 V C 0.123 176.223 176.094 0.010 0.000 1.037 185 V CA -0.435 61.889 62.300 0.041 0.000 0.900 185 V CB 1.356 33.195 31.823 0.027 0.000 0.983 185 V HN 0.733 nan 8.190 nan 0.000 0.459 186 E N 3.648 123.803 120.200 -0.076 0.000 2.187 186 E HA 0.649 4.995 4.350 -0.008 0.000 0.268 186 E C -0.939 175.506 176.600 -0.258 0.000 0.896 186 E CA -0.457 55.775 56.400 -0.281 0.000 0.766 186 E CB 1.669 31.188 29.700 -0.302 0.000 1.142 186 E HN 0.750 nan 8.360 nan 0.000 0.408 187 T N 2.298 116.727 114.554 -0.210 0.000 2.907 187 T HA 0.445 4.790 4.350 -0.008 0.000 0.292 187 T C -0.787 173.988 174.700 0.125 0.000 1.043 187 T CA -0.809 61.241 62.100 -0.084 0.000 1.003 187 T CB 1.115 70.012 68.868 0.048 0.000 1.084 187 T HN 0.471 nan 8.240 nan 0.000 0.483 188 H N 0.533 119.619 119.070 0.026 0.000 2.572 188 H HA 0.688 5.240 4.556 -0.008 0.000 0.359 188 H C -1.073 174.367 175.328 0.187 0.000 1.134 188 H CA -1.155 54.903 56.048 0.017 0.000 1.187 188 H CB 1.739 31.490 29.762 -0.019 0.000 1.597 188 H HN 0.711 nan 8.280 nan 0.000 0.524 189 F N -1.202 118.848 119.950 0.165 0.000 2.703 189 F HA 0.472 4.995 4.527 -0.008 0.000 0.308 189 F C -1.406 174.478 175.800 0.140 0.000 1.126 189 F CA -0.949 57.111 58.000 0.100 0.000 0.959 189 F CB 1.324 40.341 39.000 0.028 0.000 1.297 189 F HN 0.245 nan 8.300 nan 0.000 0.441 190 T N 3.020 117.717 114.554 0.238 0.000 2.797 190 T HA 0.673 5.018 4.350 -0.008 0.000 0.279 190 T C -1.877 172.999 174.700 0.293 0.000 0.991 190 T CA -0.306 61.842 62.100 0.081 0.000 0.979 190 T CB 1.182 69.941 68.868 -0.183 0.000 0.943 190 T HN 0.636 nan 8.240 nan 0.000 0.444 191 F N 2.597 122.619 119.950 0.120 0.000 2.622 191 F HA 0.400 4.923 4.527 -0.008 0.000 0.318 191 F C -0.079 175.805 175.800 0.140 0.000 1.135 191 F CA -1.370 56.663 58.000 0.055 0.000 1.015 191 F CB 1.218 40.106 39.000 -0.186 0.000 1.275 191 F HN 0.619 nan 8.300 nan 0.000 0.457 192 K N 4.154 124.255 120.400 -0.499 0.000 3.071 192 K HA -0.275 4.040 4.320 -0.008 0.000 0.265 192 K C 0.052 176.535 176.600 -0.194 0.000 1.060 192 K CA 1.278 57.289 56.287 -0.460 0.000 0.767 192 K CB -1.112 30.989 32.500 -0.664 0.000 1.241 192 K HN 0.917 nan 8.250 nan 0.000 0.486 193 D N -0.564 119.770 120.400 -0.111 0.000 2.911 193 D HA -0.201 4.435 4.640 -0.008 0.000 0.227 193 D C -0.725 175.549 176.300 -0.044 0.000 1.164 193 D CA 1.448 55.411 54.000 -0.062 0.000 0.782 193 D CB -0.432 40.351 40.800 -0.029 0.000 1.094 193 D HN 0.442 nan 8.370 nan 0.000 0.425 194 L N 0.533 121.702 121.223 -0.091 0.000 2.317 194 L HA 0.405 4.740 4.340 -0.008 0.000 0.281 194 L C 0.530 177.253 176.870 -0.245 0.000 1.024 194 L CA -0.851 53.881 54.840 -0.181 0.000 0.810 194 L CB 1.725 43.558 42.059 -0.376 0.000 1.240 194 L HN 0.082 nan 8.230 nan 0.000 0.427 195 H N 3.877 122.771 119.070 -0.293 0.000 2.787 195 H HA 0.247 4.798 4.556 -0.008 0.000 0.275 195 H C -0.846 174.248 175.328 -0.391 0.000 1.183 195 H CA -0.373 55.538 56.048 -0.228 0.000 1.290 195 H CB 0.414 30.083 29.762 -0.154 0.000 1.438 195 H HN 0.305 nan 8.280 nan 0.000 0.487 196 F N 3.072 122.780 119.950 -0.404 0.000 2.412 196 F HA 0.155 4.677 4.527 -0.008 0.000 0.348 196 F C 0.786 176.293 175.800 -0.490 0.000 1.102 196 F CA -0.438 57.231 58.000 -0.551 0.000 1.196 196 F CB 0.826 39.113 39.000 -1.189 0.000 1.144 196 F HN 0.163 nan 8.300 nan 0.000 0.541 197 K N 5.346 125.667 120.400 -0.132 0.000 2.367 197 K HA 0.356 4.671 4.320 -0.008 0.000 0.263 197 K C -0.722 175.837 176.600 -0.068 0.000 1.000 197 K CA -0.347 55.852 56.287 -0.147 0.000 0.891 197 K CB 1.874 34.294 32.500 -0.134 0.000 1.117 197 K HN 0.743 nan 8.250 nan 0.000 0.443 198 M N 3.714 123.252 119.600 -0.103 0.000 2.205 198 M HA 0.444 4.920 4.480 -0.008 0.000 0.344 198 M C -1.510 174.649 176.300 -0.234 0.000 1.085 198 M CA -0.634 54.672 55.300 0.010 0.000 1.001 198 M CB 0.618 33.346 32.600 0.214 0.000 1.626 198 M HN 0.400 nan 8.290 nan 0.000 0.442 199 F N 3.241 123.253 119.950 0.103 0.000 2.427 199 F HA 0.364 4.888 4.527 -0.007 0.000 0.348 199 F C 0.057 175.884 175.800 0.046 0.000 1.125 199 F CA -0.710 57.332 58.000 0.070 0.000 0.989 199 F CB 1.035 40.070 39.000 0.059 0.000 1.165 199 F HN 0.542 nan 8.300 nan 0.000 0.442 218 V N 0.938 120.930 119.914 0.130 0.000 2.971 218 V HA 0.469 4.585 4.120 -0.008 0.000 0.281 218 V C 1.048 177.210 176.094 0.112 0.000 1.470 218 V CA 0.422 62.787 62.300 0.109 0.000 0.966 218 V CB 1.893 33.783 31.823 0.111 0.000 1.156 218 V HN 1.057 nan 8.190 nan 0.000 0.441 219 T N 3.483 118.089 114.554 0.085 0.000 2.674 219 T HA 0.205 4.550 4.350 -0.008 0.000 0.265 219 T C 0.475 175.223 174.700 0.080 0.000 1.039 219 T CA 1.709 63.852 62.100 0.071 0.000 1.150 219 T CB -0.023 68.872 68.868 0.046 0.000 0.864 219 T HN 1.440 nan 8.240 nan 0.000 0.427 220 A N -0.204 122.667 122.820 0.085 0.000 2.572 220 A HA 0.729 5.044 4.320 -0.008 0.000 0.295 220 A C -1.436 176.173 177.584 0.043 0.000 1.072 220 A CA -0.797 51.283 52.037 0.072 0.000 0.691 220 A CB 1.241 20.287 19.000 0.076 0.000 1.291 220 A HN 0.305 nan 8.150 nan 0.000 0.404 221 I N 1.390 121.964 120.570 0.006 0.000 2.441 221 I HA 0.415 4.580 4.170 -0.008 0.000 0.295 221 I C -0.785 175.338 176.117 0.009 0.000 0.994 221 I CA -0.418 60.866 61.300 -0.026 0.000 1.144 221 I CB 1.742 39.667 38.000 -0.124 0.000 1.314 221 I HN 0.488 nan 8.210 nan 0.000 0.445 222 I N 6.265 126.809 120.570 -0.043 0.000 2.328 222 I HA 0.242 4.407 4.170 -0.008 0.000 0.287 222 I C -0.795 175.273 176.117 -0.082 0.000 1.012 222 I CA -0.401 60.790 61.300 -0.182 0.000 1.195 222 I CB 0.986 38.710 38.000 -0.459 0.000 1.350 222 I HN 0.392 nan 8.210 nan 0.000 0.464 223 F N 6.928 126.818 119.950 -0.101 0.000 2.391 223 F HA 0.426 4.949 4.527 -0.006 0.000 0.359 223 F C 0.081 175.834 175.800 -0.077 0.000 1.122 223 F CA -0.398 57.593 58.000 -0.014 0.000 1.120 223 F CB 0.510 39.616 39.000 0.177 0.000 1.142 223 F HN 0.389 nan 8.300 nan 0.000 0.483 224 C N 5.621 124.690 119.300 -0.384 0.000 2.365 224 C HA 0.742 5.197 4.460 -0.008 0.000 0.351 224 C C -0.239 174.608 174.990 -0.238 0.000 1.240 224 C CA -0.858 58.046 59.018 -0.191 0.000 2.062 224 C CB 0.678 28.341 27.740 -0.127 0.000 2.387 224 C HN 0.581 nan 8.230 nan 0.000 0.537 225 V N 2.588 122.424 119.914 -0.131 0.000 2.638 225 V HA 0.612 4.728 4.120 -0.008 0.000 0.306 225 V C 0.220 176.263 176.094 -0.085 0.000 1.052 225 V CA -0.444 61.782 62.300 -0.123 0.000 0.885 225 V CB 1.708 33.325 31.823 -0.344 0.000 0.999 225 V HN 1.037 nan 8.190 nan 0.000 0.424 226 A N 4.702 127.511 122.820 -0.018 0.000 2.376 226 A HA 0.500 4.815 4.320 -0.008 0.000 0.298 226 A C 1.059 178.672 177.584 0.049 0.000 1.271 226 A CA -0.196 51.851 52.037 0.016 0.000 0.926 226 A CB -0.080 18.940 19.000 0.034 0.000 1.141 226 A HN 0.940 nan 8.150 nan 0.000 0.539 227 L N 2.477 123.711 121.223 0.020 0.000 2.079 227 L HA -0.226 4.109 4.340 -0.008 0.000 0.210 227 L C 2.643 179.719 176.870 0.343 0.000 1.081 227 L CA 1.921 56.776 54.840 0.024 0.000 0.752 227 L CB -0.240 41.701 42.059 -0.198 0.000 0.896 227 L HN 0.861 nan 8.230 nan 0.000 0.433 228 S N -1.935 113.953 115.700 0.314 0.000 2.603 228 S HA -0.105 4.360 4.470 -0.008 0.000 0.229 228 S C 1.185 175.846 174.600 0.102 0.000 0.972 228 S CA 0.647 59.027 58.200 0.300 0.000 0.935 228 S CB -0.324 62.985 63.200 0.182 0.000 0.769 228 S HN 0.351 nan 8.310 nan 0.000 0.536 229 D N 1.455 121.928 120.400 0.122 0.000 2.347 229 D HA 0.007 4.642 4.640 -0.008 0.000 0.215 229 D C 1.458 177.787 176.300 0.048 0.000 0.976 229 D CA 0.514 54.545 54.000 0.051 0.000 0.884 229 D CB -0.454 40.394 40.800 0.079 0.000 0.915 229 D HN 0.797 nan 8.370 nan 0.000 0.526 230 Y N 1.237 121.620 120.300 0.138 0.000 2.241 230 Y HA -0.185 4.360 4.550 -0.008 0.000 0.286 230 Y C 1.117 177.065 175.900 0.080 0.000 1.166 230 Y CA 1.403 59.579 58.100 0.127 0.000 1.203 230 Y CB -0.605 37.996 38.460 0.236 0.000 0.977 230 Y HN -0.096 nan 8.280 nan 0.000 0.529 231 D N 0.375 120.410 120.400 -0.608 0.000 2.427 231 D HA 0.125 4.760 4.640 -0.008 0.000 0.224 231 D C 0.117 176.293 176.300 -0.207 0.000 1.157 231 D CA -0.156 53.605 54.000 -0.399 0.000 0.828 231 D CB -0.644 39.801 40.800 -0.591 0.000 0.974 231 D HN 0.447 nan 8.370 nan 0.000 0.498 241 N N 1.676 120.401 118.700 0.043 0.000 2.520 241 N HA -0.092 4.643 4.740 -0.008 0.000 0.277 241 N C -0.148 175.424 175.510 0.104 0.000 1.292 241 N CA 0.874 53.970 53.050 0.076 0.000 0.634 241 N CB -0.099 38.443 38.487 0.091 0.000 0.903 241 N HN 0.654 nan 8.380 nan 0.000 0.537 242 R N 1.412 121.961 120.500 0.083 0.000 2.091 242 R HA -0.169 4.166 4.340 -0.008 0.000 0.238 242 R C 2.209 178.581 176.300 0.119 0.000 1.136 242 R CA 2.237 58.392 56.100 0.091 0.000 0.959 242 R CB -0.085 30.256 30.300 0.068 0.000 0.856 242 R HN 0.592 nan 8.270 nan 0.000 0.437 243 M N -0.440 119.225 119.600 0.109 0.000 2.117 243 M HA -0.144 4.332 4.480 -0.008 0.000 0.262 243 M C 1.511 177.799 176.300 -0.019 0.000 1.065 243 M CA 1.901 57.258 55.300 0.095 0.000 1.114 243 M CB -0.166 32.461 32.600 0.045 0.000 1.361 243 M HN 0.129 nan 8.290 nan 0.000 0.408 244 H N -0.386 118.678 119.070 -0.010 0.000 2.421 244 H HA -0.070 4.482 4.556 -0.008 0.000 0.298 244 H C 2.059 177.398 175.328 0.019 0.000 1.087 244 H CA 1.684 57.712 56.048 -0.033 0.000 1.330 244 H CB -0.010 29.720 29.762 -0.053 0.000 1.388 244 H HN 0.386 nan 8.280 nan 0.000 0.526 245 E N 0.007 120.299 120.200 0.153 0.000 2.051 245 E HA -0.175 4.171 4.350 -0.008 0.000 0.192 245 E C 2.465 179.177 176.600 0.187 0.000 0.991 245 E CA 1.037 57.523 56.400 0.144 0.000 0.799 245 E CB -0.345 29.431 29.700 0.127 0.000 0.748 245 E HN 0.299 nan 8.360 nan 0.000 0.449 246 S N 0.093 115.934 115.700 0.234 0.000 2.370 246 S HA -0.168 4.297 4.470 -0.008 0.000 0.226 246 S C 2.088 176.938 174.600 0.416 0.000 1.033 246 S CA 1.481 59.928 58.200 0.412 0.000 1.011 246 S CB -0.115 63.375 63.200 0.484 0.000 0.852 246 S HN 0.184 nan 8.310 nan 0.000 0.457 247 M N 0.751 120.383 119.600 0.054 0.000 2.108 247 M HA -0.140 4.336 4.480 -0.008 0.000 0.261 247 M C 2.407 178.690 176.300 -0.029 0.000 1.066 247 M CA 1.783 56.901 55.300 -0.304 0.000 1.107 247 M CB -0.389 31.879 32.600 -0.552 0.000 1.356 247 M HN 0.300 nan 8.290 nan 0.000 0.406 248 K N 0.491 120.918 120.400 0.045 0.000 2.057 248 K HA -0.206 4.110 4.320 -0.008 0.000 0.207 248 K C 1.923 178.580 176.600 0.094 0.000 1.049 248 K CA 1.261 57.586 56.287 0.063 0.000 0.931 248 K CB -0.160 32.388 32.500 0.079 0.000 0.714 248 K HN 0.127 nan 8.250 nan 0.000 0.440 249 L N 0.737 122.070 121.223 0.183 0.000 2.046 249 L HA -0.131 4.204 4.340 -0.008 0.000 0.208 249 L C 2.039 178.990 176.870 0.135 0.000 1.077 249 L CA 1.601 56.589 54.840 0.247 0.000 0.747 249 L CB -0.742 41.583 42.059 0.444 0.000 0.896 249 L HN 0.210 nan 8.230 nan 0.000 0.432 250 F N 0.350 120.185 119.950 -0.191 0.000 2.146 250 F HA -0.201 4.322 4.527 -0.005 0.000 0.298 250 F C 2.333 177.991 175.800 -0.236 0.000 1.096 250 F CA 1.843 59.504 58.000 -0.564 0.000 1.275 250 F CB -0.490 38.158 39.000 -0.588 0.000 1.008 250 F HN 0.291 nan 8.300 nan 0.000 0.480 251 D N -0.310 120.003 120.400 -0.145 0.000 2.127 251 D HA -0.261 4.375 4.640 -0.008 0.000 0.190 251 D C 2.462 178.652 176.300 -0.184 0.000 1.000 251 D CA 1.979 55.875 54.000 -0.173 0.000 0.839 251 D CB -0.702 40.061 40.800 -0.063 0.000 0.955 251 D HN 0.328 nan 8.370 nan 0.000 0.446 252 S N -0.846 114.797 115.700 -0.094 0.000 2.359 252 S HA -0.151 4.315 4.470 -0.008 0.000 0.223 252 S C 2.174 176.747 174.600 -0.046 0.000 1.039 252 S CA 1.367 59.536 58.200 -0.052 0.000 1.042 252 S CB -0.407 62.802 63.200 0.016 0.000 0.915 252 S HN 0.287 nan 8.310 nan 0.000 0.439 253 I N 1.396 121.936 120.570 -0.049 0.000 2.163 253 I HA -0.122 4.044 4.170 -0.008 0.000 0.240 253 I C 2.905 178.979 176.117 -0.071 0.000 1.081 253 I CA 1.082 62.401 61.300 0.032 0.000 1.353 253 I CB -1.848 36.162 38.000 0.017 0.000 1.054 253 I HN 0.540 nan 8.210 nan 0.000 0.407 254 C N 1.790 120.822 119.300 -0.447 0.000 2.425 254 C HA -0.117 4.338 4.460 -0.008 0.000 0.277 254 C C 2.386 177.255 174.990 -0.201 0.000 1.280 254 C CA 1.008 59.735 59.018 -0.486 0.000 1.744 254 C CB -1.187 25.947 27.740 -1.011 0.000 1.989 254 C HN 0.498 nan 8.230 nan 0.000 0.491 255 N N 0.721 119.318 118.700 -0.173 0.000 2.325 255 N HA 0.017 4.753 4.740 -0.008 0.000 0.182 255 N C 0.169 175.628 175.510 -0.085 0.000 1.088 255 N CA 0.080 53.063 53.050 -0.111 0.000 0.879 255 N CB -0.525 37.890 38.487 -0.120 0.000 0.983 255 N HN 0.593 nan 8.380 nan 0.000 0.471 256 N N 2.256 120.926 118.700 -0.050 0.000 2.412 256 N HA -0.041 4.695 4.740 -0.008 0.000 0.254 256 N C 0.863 176.279 175.510 -0.156 0.000 1.232 256 N CA 0.434 53.405 53.050 -0.132 0.000 0.880 256 N CB 0.905 39.352 38.487 -0.067 0.000 1.076 256 N HN 0.039 nan 8.380 nan 0.000 0.458 257 K N 2.807 123.034 120.400 -0.288 0.000 2.211 257 K HA -0.078 4.238 4.320 -0.008 0.000 0.203 257 K C 1.363 177.873 176.600 -0.149 0.000 1.050 257 K CA 0.877 57.043 56.287 -0.202 0.000 0.945 257 K CB 0.032 32.408 32.500 -0.208 0.000 0.732 257 K HN 0.617 nan 8.250 nan 0.000 0.451 258 W N -0.007 121.062 121.300 -0.385 0.000 2.341 258 W HA -0.157 4.500 4.660 -0.005 0.000 0.283 258 W C 0.936 177.139 176.519 -0.526 0.000 1.215 258 W CA 0.925 57.916 57.345 -0.590 0.000 1.211 258 W CB -0.514 28.336 29.460 -1.016 0.000 1.131 258 W HN 0.026 nan 8.180 nan 0.000 0.552 259 F N -0.635 119.430 119.950 0.192 0.000 2.668 259 F HA 0.155 4.678 4.527 -0.006 0.000 0.301 259 F C 1.828 177.671 175.800 0.070 0.000 1.106 259 F CA -0.187 57.886 58.000 0.122 0.000 1.289 259 F CB -1.132 37.932 39.000 0.106 0.000 1.006 259 F HN -0.344 nan 8.300 nan 0.000 0.535 260 T N -0.150 114.501 114.554 0.162 0.000 2.653 260 T HA -0.265 4.080 4.350 -0.008 0.000 0.268 260 T C 0.965 175.732 174.700 0.113 0.000 1.035 260 T CA 2.285 64.445 62.100 0.101 0.000 1.154 260 T CB -0.279 68.620 68.868 0.052 0.000 0.862 260 T HN 0.250 nan 8.240 nan 0.000 0.441 261 D N 0.175 120.650 120.400 0.126 0.000 2.340 261 D HA 0.136 4.772 4.640 -0.008 0.000 0.217 261 D C -0.063 176.318 176.300 0.135 0.000 1.081 261 D CA 0.131 54.197 54.000 0.111 0.000 0.842 261 D CB 0.279 41.130 40.800 0.085 0.000 0.934 261 D HN 0.224 nan 8.370 nan 0.000 0.511 262 T N 0.595 115.260 114.554 0.184 0.000 2.780 262 T HA 0.226 4.571 4.350 -0.008 0.000 0.294 262 T C 0.388 175.184 174.700 0.160 0.000 0.949 262 T CA -0.505 61.702 62.100 0.178 0.000 1.074 262 T CB 1.265 70.278 68.868 0.241 0.000 0.910 262 T HN -0.127 nan 8.240 nan 0.000 0.501 263 S N 4.057 119.846 115.700 0.148 0.000 2.509 263 S HA 0.123 4.588 4.470 -0.008 0.000 0.287 263 S C 0.474 175.192 174.600 0.197 0.000 1.248 263 S CA -0.510 57.813 58.200 0.206 0.000 1.089 263 S CB -0.206 63.061 63.200 0.111 0.000 0.900 263 S HN 0.410 nan 8.310 nan 0.000 0.496 264 I N 5.085 125.805 120.570 0.250 0.000 2.312 264 I HA 0.341 4.506 4.170 -0.008 0.000 0.291 264 I C 0.032 176.349 176.117 0.332 0.000 1.031 264 I CA -0.274 61.159 61.300 0.221 0.000 1.293 264 I CB 0.146 38.241 38.000 0.158 0.000 1.403 264 I HN 0.466 nan 8.210 nan 0.000 0.484 265 I N 6.933 127.662 120.570 0.266 0.000 2.404 265 I HA 0.346 4.511 4.170 -0.008 0.000 0.293 265 I C -0.454 175.790 176.117 0.212 0.000 0.992 265 I CA -0.727 60.739 61.300 0.277 0.000 1.149 265 I CB 2.135 40.241 38.000 0.177 0.000 1.315 265 I HN 0.329 nan 8.210 nan 0.000 0.446 266 L N 7.025 128.387 121.223 0.231 0.000 2.319 266 L HA 0.550 4.886 4.340 -0.008 0.000 0.281 266 L C -1.433 175.587 176.870 0.250 0.000 1.005 266 L CA -0.034 54.861 54.840 0.093 0.000 0.828 266 L CB 0.685 42.626 42.059 -0.197 0.000 1.227 266 L HN 0.237 nan 8.230 nan 0.000 0.415 267 F N 6.197 126.100 119.950 -0.078 0.000 2.350 267 F HA 0.379 4.902 4.527 -0.007 0.000 0.365 267 F C -0.021 175.616 175.800 -0.271 0.000 1.122 267 F CA -0.924 57.007 58.000 -0.114 0.000 1.139 267 F CB 0.818 39.790 39.000 -0.046 0.000 1.220 267 F HN 0.284 nan 8.300 nan 0.000 0.499 268 L N 4.569 125.602 121.223 -0.317 0.000 2.334 268 L HA 0.213 4.548 4.340 -0.008 0.000 0.286 268 L C 0.345 177.042 176.870 -0.289 0.000 1.108 268 L CA -0.280 54.253 54.840 -0.511 0.000 0.875 268 L CB -0.012 41.409 42.059 -1.063 0.000 1.246 268 L HN 0.480 nan 8.230 nan 0.000 0.439 269 N N 2.712 121.329 118.700 -0.138 0.000 2.491 269 N HA 0.260 4.995 4.740 -0.008 0.000 0.279 269 N C -0.138 175.378 175.510 0.010 0.000 1.236 269 N CA -0.479 52.545 53.050 -0.043 0.000 0.982 269 N CB 0.733 39.219 38.487 -0.002 0.000 1.194 269 N HN 0.333 nan 8.380 nan 0.000 0.582 270 K N -0.776 119.648 120.400 0.041 0.000 3.096 270 K HA -0.237 4.079 4.320 -0.008 0.000 0.266 270 K C 0.443 177.148 176.600 0.174 0.000 1.043 270 K CA 0.911 57.250 56.287 0.086 0.000 0.758 270 K CB -1.312 31.237 32.500 0.083 0.000 1.260 270 K HN 0.719 nan 8.250 nan 0.000 0.481 271 K N 0.273 120.791 120.400 0.196 0.000 2.211 271 K HA -0.178 4.137 4.320 -0.008 0.000 0.203 271 K C 1.421 178.172 176.600 0.253 0.000 1.050 271 K CA 1.758 58.255 56.287 0.349 0.000 0.945 271 K CB -0.046 32.707 32.500 0.423 0.000 0.732 271 K HN 0.367 nan 8.250 nan 0.000 0.451 272 D N 2.313 122.787 120.400 0.124 0.000 2.097 272 D HA -0.221 4.415 4.640 -0.008 0.000 0.195 272 D C 2.083 178.417 176.300 0.056 0.000 0.989 272 D CA 1.191 55.215 54.000 0.040 0.000 0.827 272 D CB -0.517 40.296 40.800 0.022 0.000 0.966 272 D HN 0.343 nan 8.370 nan 0.000 0.456 273 L N -0.983 120.305 121.223 0.109 0.000 2.109 273 L HA -0.032 4.303 4.340 -0.008 0.000 0.207 273 L C 2.652 179.626 176.870 0.174 0.000 1.086 273 L CA 0.674 55.580 54.840 0.110 0.000 0.760 273 L CB -0.495 41.624 42.059 0.100 0.000 0.910 273 L HN -0.067 nan 8.230 nan 0.000 0.437 274 F N 1.258 121.281 119.950 0.122 0.000 2.134 274 F HA -0.238 4.285 4.527 -0.007 0.000 0.299 274 F C 2.550 178.443 175.800 0.155 0.000 1.097 274 F CA 1.877 60.011 58.000 0.224 0.000 1.264 274 F CB -0.130 39.054 39.000 0.307 0.000 1.001 274 F HN 0.085 nan 8.300 nan 0.000 0.479 275 E N -0.203 120.016 120.200 0.032 0.000 2.118 275 E HA -0.257 4.088 4.350 -0.008 0.000 0.195 275 E C 2.143 178.616 176.600 -0.212 0.000 0.992 275 E CA 1.412 57.616 56.400 -0.326 0.000 0.804 275 E CB -0.200 29.122 29.700 -0.630 0.000 0.741 275 E HN 0.379 nan 8.360 nan 0.000 0.458 276 E N 0.576 120.711 120.200 -0.109 0.000 2.112 276 E HA -0.099 4.247 4.350 -0.008 0.000 0.190 276 E C 1.891 178.453 176.600 -0.063 0.000 0.979 276 E CA 0.716 57.072 56.400 -0.072 0.000 0.814 276 E CB 0.109 29.791 29.700 -0.029 0.000 0.762 276 E HN 0.219 nan 8.360 nan 0.000 0.460 277 K N 0.358 120.729 120.400 -0.049 0.000 2.097 277 K HA -0.119 4.197 4.320 -0.008 0.000 0.205 277 K C 2.132 178.731 176.600 -0.002 0.000 1.050 277 K CA 0.697 56.972 56.287 -0.020 0.000 0.938 277 K CB -0.167 32.348 32.500 0.025 0.000 0.718 277 K HN 0.046 nan 8.250 nan 0.000 0.442 278 I N 2.043 122.532 120.570 -0.136 0.000 2.756 278 I HA -0.209 3.957 4.170 -0.008 0.000 0.262 278 I C 1.468 177.537 176.117 -0.079 0.000 1.225 278 I CA 1.394 62.582 61.300 -0.187 0.000 1.472 278 I CB 0.000 37.684 38.000 -0.527 0.000 1.094 278 I HN 0.022 nan 8.210 nan 0.000 0.454 279 K N 0.244 120.604 120.400 -0.066 0.000 2.148 279 K HA -0.098 4.217 4.320 -0.008 0.000 0.204 279 K C 1.465 178.058 176.600 -0.012 0.000 1.050 279 K CA 1.259 57.525 56.287 -0.035 0.000 0.942 279 K CB -0.008 32.468 32.500 -0.039 0.000 0.724 279 K HN 0.362 nan 8.250 nan 0.000 0.446 280 K N -0.703 119.695 120.400 -0.004 0.000 2.402 280 K HA 0.147 4.463 4.320 -0.008 0.000 0.203 280 K C 0.123 176.738 176.600 0.025 0.000 1.077 280 K CA -0.043 56.247 56.287 0.004 0.000 1.051 280 K CB 1.457 33.951 32.500 -0.010 0.000 0.907 280 K HN -0.176 nan 8.250 nan 0.000 0.554 281 S N 2.626 118.361 115.700 0.059 0.000 2.733 281 S HA 0.354 4.819 4.470 -0.008 0.000 0.294 281 S C -2.822 171.904 174.600 0.211 0.000 1.149 281 S CA -1.655 56.614 58.200 0.115 0.000 1.034 281 S CB 1.150 64.396 63.200 0.076 0.000 1.015 281 S HN -0.091 nan 8.310 nan 0.000 0.486 282 P HA 0.184 nan 4.420 nan 0.000 0.279 282 P C 0.816 178.256 177.300 0.233 0.000 1.239 282 P CA -0.592 62.609 63.100 0.167 0.000 0.789 282 P CB 0.870 32.650 31.700 0.134 0.000 0.933 283 L N 3.563 124.840 121.223 0.090 0.000 2.265 283 L HA -0.137 4.198 4.340 -0.008 0.000 0.215 283 L C 2.111 179.104 176.870 0.204 0.000 1.117 283 L CA 2.398 57.236 54.840 -0.003 0.000 0.782 283 L CB -1.580 40.251 42.059 -0.379 0.000 0.914 283 L HN 0.459 nan 8.230 nan 0.000 0.441 284 T N -3.383 111.318 114.554 0.245 0.000 2.897 284 T HA -0.198 4.147 4.350 -0.008 0.000 0.271 284 T C 1.939 176.754 174.700 0.192 0.000 1.084 284 T CA 1.526 63.766 62.100 0.234 0.000 1.123 284 T CB -0.775 68.199 68.868 0.176 0.000 0.865 284 T HN 0.402 nan 8.240 nan 0.000 0.496 285 I N 0.403 121.091 120.570 0.197 0.000 2.208 285 I HA -0.161 4.004 4.170 -0.008 0.000 0.245 285 I C 2.904 179.104 176.117 0.138 0.000 1.097 285 I CA 1.099 62.492 61.300 0.155 0.000 1.363 285 I CB -0.387 37.709 38.000 0.159 0.000 1.051 285 I HN 0.451 nan 8.210 nan 0.000 0.413 286 C N -0.490 118.916 119.300 0.178 0.000 2.524 286 C HA 0.014 4.469 4.460 -0.008 0.000 0.284 286 C C 0.727 175.658 174.990 -0.098 0.000 1.346 286 C CA -0.078 58.958 59.018 0.030 0.000 1.739 286 C CB -0.450 27.309 27.740 0.031 0.000 2.119 286 C HN 0.353 nan 8.230 nan 0.000 0.501 287 Y N 1.596 122.051 120.300 0.258 0.000 2.686 287 Y HA 0.348 4.893 4.550 -0.008 0.000 0.331 287 Y C -1.571 174.450 175.900 0.202 0.000 0.996 287 Y CA -2.345 55.920 58.100 0.276 0.000 1.293 287 Y CB 0.487 39.151 38.460 0.339 0.000 1.092 287 Y HN 0.213 nan 8.280 nan 0.000 0.524 288 P HA -0.240 nan 4.420 nan 0.000 0.219 288 P C 1.103 178.502 177.300 0.166 0.000 1.146 288 P CA 1.605 64.808 63.100 0.172 0.000 0.808 288 P CB 0.468 32.235 31.700 0.112 0.000 0.779 289 E N -0.392 119.935 120.200 0.212 0.000 2.435 289 E HA -0.157 4.189 4.350 -0.008 0.000 0.195 289 E C 0.388 177.056 176.600 0.113 0.000 1.029 289 E CA -0.264 56.233 56.400 0.161 0.000 0.865 289 E CB -1.161 28.651 29.700 0.187 0.000 0.833 289 E HN 0.235 nan 8.360 nan 0.000 0.510 290 Y N 1.641 121.916 120.300 -0.043 0.000 2.721 290 Y HA 0.170 4.715 4.550 -0.008 0.000 0.329 290 Y C 0.836 176.619 175.900 -0.195 0.000 1.211 290 Y CA 0.465 58.372 58.100 -0.322 0.000 1.512 290 Y CB 0.727 38.936 38.460 -0.418 0.000 1.249 290 Y HN 0.066 nan 8.280 nan 0.000 0.549 291 A N 4.935 127.277 122.820 -0.796 0.000 2.585 291 A HA 0.422 4.737 4.320 -0.008 0.000 0.266 291 A C 1.022 178.177 177.584 -0.715 0.000 1.178 291 A CA 0.250 51.934 52.037 -0.588 0.000 0.966 291 A CB -0.580 18.254 19.000 -0.277 0.000 1.170 291 A HN 0.923 nan 8.150 nan 0.000 0.558 292 G N -0.132 107.886 108.800 -1.303 0.000 2.611 292 G HA2 0.407 4.363 3.960 -0.008 0.000 0.273 292 G HA3 0.407 4.363 3.960 -0.008 0.000 0.273 292 G C 0.152 174.782 174.900 -0.449 0.000 1.305 292 G CA 0.002 44.670 45.100 -0.721 0.000 1.010 292 G HN 0.231 nan 8.290 nan 0.000 0.509 293 S N -0.178 115.455 115.700 -0.112 0.000 2.576 293 S HA 0.115 4.581 4.470 -0.008 0.000 0.276 293 S C 0.518 175.203 174.600 0.142 0.000 1.339 293 S CA -0.472 57.726 58.200 -0.003 0.000 1.039 293 S CB 0.639 63.846 63.200 0.012 0.000 0.902 293 S HN 0.482 nan 8.310 nan 0.000 0.516 294 N N 3.286 122.052 118.700 0.111 0.000 3.178 294 N HA 0.104 4.840 4.740 -0.008 0.000 0.300 294 N C -0.061 175.481 175.510 0.053 0.000 1.242 294 N CA 0.013 53.131 53.050 0.113 0.000 1.192 294 N CB -0.040 38.495 38.487 0.081 0.000 1.463 294 N HN 0.708 nan 8.380 nan 0.000 0.539 295 T N -3.324 111.273 114.554 0.072 0.000 2.930 295 T HA 0.197 4.542 4.350 -0.008 0.000 0.290 295 T C 1.127 175.888 174.700 0.102 0.000 1.052 295 T CA -0.713 61.427 62.100 0.066 0.000 1.017 295 T CB 1.479 70.388 68.868 0.068 0.000 1.137 295 T HN 0.126 nan 8.240 nan 0.000 0.511 296 Y N 1.653 121.935 120.300 -0.031 0.000 2.053 296 Y HA -0.143 4.403 4.550 -0.007 0.000 0.277 296 Y C 2.217 178.167 175.900 0.083 0.000 1.159 296 Y CA 2.275 60.391 58.100 0.027 0.000 1.125 296 Y CB -0.677 37.789 38.460 0.009 0.000 0.969 296 Y HN 0.821 nan 8.280 nan 0.000 0.492 297 E N 0.225 120.383 120.200 -0.070 0.000 2.077 297 E HA -0.175 4.170 4.350 -0.008 0.000 0.193 297 E C 2.195 178.741 176.600 -0.089 0.000 0.989 297 E CA 1.842 58.128 56.400 -0.191 0.000 0.800 297 E CB -0.258 29.389 29.700 -0.088 0.000 0.746 297 E HN 0.623 nan 8.360 nan 0.000 0.452 298 E N 0.106 120.321 120.200 0.024 0.000 2.046 298 E HA -0.092 4.253 4.350 -0.008 0.000 0.190 298 E C 2.110 178.797 176.600 0.144 0.000 0.982 298 E CA 0.874 57.337 56.400 0.105 0.000 0.800 298 E CB -0.160 29.634 29.700 0.157 0.000 0.756 298 E HN 0.261 nan 8.360 nan 0.000 0.449 299 A N 1.496 124.387 122.820 0.119 0.000 1.902 299 A HA -0.100 4.216 4.320 -0.008 0.000 0.217 299 A C 2.357 180.013 177.584 0.121 0.000 1.181 299 A CA 1.700 53.747 52.037 0.017 0.000 0.623 299 A CB -0.535 18.481 19.000 0.027 0.000 0.818 299 A HN 0.285 nan 8.150 nan 0.000 0.443 300 A N -0.220 122.682 122.820 0.137 0.000 1.930 300 A HA 0.235 4.550 4.320 -0.008 0.000 0.217 300 A C 2.481 180.095 177.584 0.049 0.000 1.175 300 A CA 1.817 53.838 52.037 -0.026 0.000 0.627 300 A CB -0.942 17.855 19.000 -0.338 0.000 0.815 300 A HN 1.006 nan 8.150 nan 0.000 0.443 301 A N -1.293 121.517 122.820 -0.016 0.000 1.908 301 A HA -0.161 4.155 4.320 -0.008 0.000 0.218 301 A C 2.135 179.762 177.584 0.072 0.000 1.181 301 A CA 1.747 53.805 52.037 0.035 0.000 0.627 301 A CB -0.880 18.129 19.000 0.015 0.000 0.818 301 A HN 0.674 nan 8.150 nan 0.000 0.445 302 Y N 0.435 120.704 120.300 -0.052 0.000 2.128 302 Y HA -0.218 4.328 4.550 -0.007 0.000 0.284 302 Y C 2.096 177.886 175.900 -0.184 0.000 1.154 302 Y CA 1.923 59.952 58.100 -0.119 0.000 1.149 302 Y CB -0.301 38.031 38.460 -0.214 0.000 0.976 302 Y HN 0.284 nan 8.280 nan 0.000 0.505 303 I N 0.038 120.576 120.570 -0.054 0.000 2.208 303 I HA -0.386 3.779 4.170 -0.008 0.000 0.245 303 I C 2.619 178.742 176.117 0.010 0.000 1.097 303 I CA 1.884 63.165 61.300 -0.031 0.000 1.363 303 I CB -0.584 37.439 38.000 0.037 0.000 1.051 303 I HN 0.341 nan 8.210 nan 0.000 0.413 304 Q N 0.397 120.195 119.800 -0.004 0.000 2.061 304 Q HA -0.264 4.071 4.340 -0.008 0.000 0.204 304 Q C 2.533 178.506 176.000 -0.045 0.000 0.984 304 Q CA 2.508 58.295 55.803 -0.028 0.000 0.846 304 Q CB -0.147 28.632 28.738 0.068 0.000 0.902 304 Q HN 0.588 nan 8.270 nan 0.000 0.421 305 C N 0.886 120.122 119.300 -0.106 0.000 2.429 305 C HA -0.104 4.352 4.460 -0.008 0.000 0.277 305 C C 2.657 177.519 174.990 -0.213 0.000 1.262 305 C CA 0.526 59.449 59.018 -0.157 0.000 1.733 305 C CB -0.840 26.784 27.740 -0.192 0.000 2.010 305 C HN 0.598 nan 8.230 nan 0.000 0.483 306 Q N -0.196 119.395 119.800 -0.348 0.000 2.135 306 Q HA -0.136 4.199 4.340 -0.008 0.000 0.204 306 Q C 1.920 177.804 176.000 -0.194 0.000 0.981 306 Q CA 1.727 57.326 55.803 -0.340 0.000 0.856 306 Q CB -0.511 27.942 28.738 -0.474 0.000 0.902 306 Q HN 0.735 nan 8.270 nan 0.000 0.425 307 F N 0.959 120.801 119.950 -0.179 0.000 2.149 307 F HA -0.056 4.466 4.527 -0.008 0.000 0.294 307 F C 2.260 178.045 175.800 -0.025 0.000 1.095 307 F CA 0.896 58.799 58.000 -0.161 0.000 1.276 307 F CB 0.001 38.756 39.000 -0.409 0.000 1.023 307 F HN 0.098 nan 8.300 nan 0.000 0.480 308 E N -0.443 119.827 120.200 0.117 0.000 2.338 308 E HA -0.222 4.124 4.350 -0.008 0.000 0.197 308 E C 1.255 177.899 176.600 0.074 0.000 1.007 308 E CA 0.942 57.408 56.400 0.111 0.000 0.849 308 E CB -0.133 29.582 29.700 0.025 0.000 0.774 308 E HN 0.239 nan 8.360 nan 0.000 0.506 309 D N 0.239 120.651 120.400 0.020 0.000 2.355 309 D HA -0.046 4.590 4.640 -0.008 0.000 0.218 309 D C 1.435 177.735 176.300 0.000 0.000 1.004 309 D CA 0.306 54.299 54.000 -0.012 0.000 0.880 309 D CB 0.170 40.936 40.800 -0.056 0.000 0.911 309 D HN 0.166 nan 8.370 nan 0.000 0.528 310 L N -0.095 121.151 121.223 0.038 0.000 2.552 310 L HA 0.025 4.361 4.340 -0.008 0.000 0.227 310 L C 0.907 177.766 176.870 -0.019 0.000 1.146 310 L CA -0.137 54.712 54.840 0.014 0.000 0.858 310 L CB -0.484 41.608 42.059 0.055 0.000 0.969 310 L HN -0.089 nan 8.230 nan 0.000 0.451 311 N N 1.152 119.858 118.700 0.009 0.000 2.431 311 N HA -0.017 4.718 4.740 -0.008 0.000 0.265 311 N C 0.688 176.177 175.510 -0.034 0.000 1.184 311 N CA 0.541 53.573 53.050 -0.031 0.000 0.943 311 N CB 0.908 39.395 38.487 -0.001 0.000 1.080 311 N HN 0.052 nan 8.380 nan 0.000 0.477 312 K N 2.382 122.753 120.400 -0.049 0.000 2.262 312 K HA 0.179 4.494 4.320 -0.008 0.000 0.200 312 K C 0.434 177.014 176.600 -0.033 0.000 1.049 312 K CA 0.535 56.798 56.287 -0.040 0.000 0.979 312 K CB 0.395 32.867 32.500 -0.046 0.000 0.773 312 K HN 0.418 nan 8.250 nan 0.000 0.474 313 R N 1.275 121.754 120.500 -0.035 0.000 3.541 313 R HA 0.126 4.461 4.340 -0.008 0.000 0.277 313 R C 0.593 176.879 176.300 -0.023 0.000 1.539 313 R CA -0.016 56.068 56.100 -0.026 0.000 1.338 313 R CB 0.072 30.359 30.300 -0.023 0.000 1.343 313 R HN 0.115 nan 8.270 nan 0.000 0.623 314 K N 1.273 121.658 120.400 -0.024 0.000 2.074 314 K HA -0.222 4.094 4.320 -0.008 0.000 0.209 314 K C 1.184 177.770 176.600 -0.022 0.000 1.048 314 K CA 2.433 58.705 56.287 -0.025 0.000 0.926 314 K CB -0.056 32.430 32.500 -0.022 0.000 0.713 314 K HN 0.454 nan 8.250 nan 0.000 0.444 315 D N -0.414 119.976 120.400 -0.016 0.000 2.123 315 D HA -0.148 4.487 4.640 -0.008 0.000 0.196 315 D C 1.517 177.813 176.300 -0.007 0.000 0.992 315 D CA 1.593 55.587 54.000 -0.011 0.000 0.833 315 D CB -0.324 40.471 40.800 -0.009 0.000 0.954 315 D HN -0.007 nan 8.370 nan 0.000 0.455 316 T N -1.481 113.069 114.554 -0.007 0.000 3.034 316 T HA 0.099 4.444 4.350 -0.008 0.000 0.248 316 T C 0.565 175.269 174.700 0.006 0.000 1.040 316 T CA -0.010 62.091 62.100 0.002 0.000 1.107 316 T CB 0.289 69.159 68.868 0.003 0.000 0.932 316 T HN 0.023 nan 8.240 nan 0.000 0.474 317 K N 1.668 122.064 120.400 -0.007 0.000 2.324 317 K HA 0.438 4.753 4.320 -0.008 0.000 0.253 317 K C -1.170 175.399 176.600 -0.053 0.000 0.932 317 K CA -0.506 55.776 56.287 -0.009 0.000 0.799 317 K CB 2.024 34.523 32.500 -0.001 0.000 1.154 317 K HN 0.044 nan 8.250 nan 0.000 0.425 318 E N 3.823 123.961 120.200 -0.103 0.000 2.207 318 E HA 0.331 4.676 4.350 -0.008 0.000 0.270 318 E C -0.818 175.565 176.600 -0.362 0.000 0.927 318 E CA -0.895 55.346 56.400 -0.265 0.000 0.799 318 E CB 1.025 30.487 29.700 -0.396 0.000 1.172 318 E HN 0.372 nan 8.360 nan 0.000 0.404 319 I N 3.679 124.051 120.570 -0.331 0.000 2.377 319 I HA 0.199 4.365 4.170 -0.008 0.000 0.293 319 I C -0.847 175.060 176.117 -0.350 0.000 0.987 319 I CA -0.608 60.579 61.300 -0.188 0.000 1.185 319 I CB 0.582 38.603 38.000 0.035 0.000 1.341 319 I HN 0.525 nan 8.210 nan 0.000 0.455 320 Y N 3.928 124.281 120.300 0.087 0.000 2.504 320 Y HA 0.350 4.896 4.550 -0.008 0.000 0.339 320 Y C 0.722 176.645 175.900 0.039 0.000 0.974 320 Y CA -0.537 57.598 58.100 0.057 0.000 1.232 320 Y CB 0.919 39.460 38.460 0.136 0.000 1.108 320 Y HN 0.402 nan 8.280 nan 0.000 0.509 321 T N 4.069 118.608 114.554 -0.024 0.000 2.829 321 T HA 0.404 4.750 4.350 -0.008 0.000 0.282 321 T C -0.621 173.921 174.700 -0.263 0.000 0.990 321 T CA -0.703 61.346 62.100 -0.085 0.000 1.028 321 T CB 0.442 69.228 68.868 -0.135 0.000 0.951 321 T HN 0.523 nan 8.240 nan 0.000 0.460 322 H N 1.357 120.441 119.070 0.024 0.000 2.806 322 H HA 0.347 4.899 4.556 -0.008 0.000 0.367 322 H C -1.157 174.058 175.328 -0.189 0.000 1.136 322 H CA -0.657 55.397 56.048 0.010 0.000 1.178 322 H CB 1.509 31.253 29.762 -0.029 0.000 1.718 322 H HN 0.456 nan 8.280 nan 0.000 0.540 323 F N 1.936 121.899 119.950 0.021 0.000 2.410 323 F HA 0.269 4.792 4.527 -0.007 0.000 0.349 323 F C 0.934 176.692 175.800 -0.072 0.000 1.117 323 F CA -0.238 57.739 58.000 -0.038 0.000 1.104 323 F CB 1.554 40.540 39.000 -0.022 0.000 1.122 323 F HN 0.396 nan 8.300 nan 0.000 0.483 324 T N -0.232 114.315 114.554 -0.011 0.000 2.916 324 T HA 0.488 4.833 4.350 -0.008 0.000 0.292 324 T C -1.230 173.460 174.700 -0.018 0.000 1.055 324 T CA -0.933 61.105 62.100 -0.104 0.000 1.009 324 T CB 1.539 70.182 68.868 -0.375 0.000 1.118 324 T HN 0.684 nan 8.240 nan 0.000 0.497 325 C N 2.497 121.778 119.300 -0.032 0.000 2.437 325 C HA 0.782 5.238 4.460 -0.008 0.000 0.307 325 C C 1.704 176.664 174.990 -0.050 0.000 1.093 325 C CA -0.021 58.986 59.018 -0.017 0.000 1.463 325 C CB -1.158 26.581 27.740 -0.002 0.000 1.926 325 C HN 1.125 nan 8.230 nan 0.000 0.420 326 A N 3.305 126.097 122.820 -0.047 0.000 2.019 326 A HA -0.072 4.244 4.320 -0.008 0.000 0.219 326 A C 2.023 179.559 177.584 -0.080 0.000 1.164 326 A CA 2.235 54.240 52.037 -0.054 0.000 0.644 326 A CB -0.553 18.434 19.000 -0.021 0.000 0.805 326 A HN 1.093 nan 8.150 nan 0.000 0.449 327 T N -2.560 111.942 114.554 -0.086 0.000 3.148 327 T HA 0.089 4.434 4.350 -0.008 0.000 0.253 327 T C 0.194 174.831 174.700 -0.104 0.000 1.134 327 T CA 0.465 62.493 62.100 -0.119 0.000 1.051 327 T CB -0.121 68.659 68.868 -0.148 0.000 0.959 327 T HN 0.284 nan 8.240 nan 0.000 0.525 328 D N 0.887 121.238 120.400 -0.082 0.000 2.427 328 D HA 0.594 5.230 4.640 -0.008 0.000 0.226 328 D C 1.111 177.364 176.300 -0.078 0.000 1.076 328 D CA -0.472 53.487 54.000 -0.069 0.000 0.849 328 D CB 1.319 42.089 40.800 -0.050 0.000 1.052 328 D HN 0.106 nan 8.370 nan 0.000 0.515 329 A N 4.739 127.506 122.820 -0.089 0.000 1.933 329 A HA -0.175 4.140 4.320 -0.008 0.000 0.218 329 A C 1.988 179.522 177.584 -0.084 0.000 1.175 329 A CA 1.434 53.405 52.037 -0.110 0.000 0.628 329 A CB -0.287 18.641 19.000 -0.121 0.000 0.814 329 A HN 0.601 nan 8.150 nan 0.000 0.444 330 K N 0.008 120.375 120.400 -0.055 0.000 2.057 330 K HA -0.189 4.126 4.320 -0.008 0.000 0.207 330 K C 2.054 178.660 176.600 0.009 0.000 1.049 330 K CA 1.593 57.866 56.287 -0.024 0.000 0.931 330 K CB -0.252 32.230 32.500 -0.030 0.000 0.714 330 K HN 0.625 nan 8.250 nan 0.000 0.440 331 N N 0.179 118.869 118.700 -0.016 0.000 2.171 331 N HA -0.122 4.614 4.740 -0.008 0.000 0.184 331 N C 1.711 177.244 175.510 0.038 0.000 1.021 331 N CA 1.096 54.150 53.050 0.007 0.000 0.854 331 N CB 0.152 38.623 38.487 -0.028 0.000 0.994 331 N HN 0.035 nan 8.380 nan 0.000 0.426 332 V N 1.654 121.551 119.914 -0.029 0.000 2.358 332 V HA -0.209 3.906 4.120 -0.008 0.000 0.246 332 V C 2.701 178.791 176.094 -0.006 0.000 1.047 332 V CA 1.813 64.081 62.300 -0.052 0.000 1.035 332 V CB -0.734 31.025 31.823 -0.107 0.000 0.658 332 V HN 0.438 nan 8.190 nan 0.000 0.452 333 Q N -0.494 119.286 119.800 -0.033 0.000 2.061 333 Q HA -0.270 4.065 4.340 -0.008 0.000 0.204 333 Q C 2.186 178.246 176.000 0.101 0.000 0.984 333 Q CA 2.407 58.192 55.803 -0.030 0.000 0.846 333 Q CB -0.305 28.389 28.738 -0.073 0.000 0.902 333 Q HN 0.624 nan 8.270 nan 0.000 0.421 334 F N 0.178 120.126 119.950 -0.003 0.000 2.102 334 F HA -0.197 4.326 4.527 -0.007 0.000 0.298 334 F C 1.905 177.716 175.800 0.018 0.000 1.105 334 F CA 1.457 59.473 58.000 0.027 0.000 1.239 334 F CB -0.242 38.767 39.000 0.015 0.000 0.991 334 F HN -0.066 nan 8.300 nan 0.000 0.474 335 V N -0.086 119.912 119.914 0.140 0.000 2.307 335 V HA -0.296 3.820 4.120 -0.008 0.000 0.245 335 V C 2.180 178.196 176.094 -0.131 0.000 1.045 335 V CA 2.074 64.319 62.300 -0.091 0.000 1.024 335 V CB -0.933 30.772 31.823 -0.198 0.000 0.651 335 V HN 0.431 nan 8.190 nan 0.000 0.449 336 F N 1.291 121.182 119.950 -0.097 0.000 2.216 336 F HA -0.188 4.334 4.527 -0.007 0.000 0.300 336 F C 2.094 177.920 175.800 0.043 0.000 1.085 336 F CA 1.975 59.960 58.000 -0.024 0.000 1.326 336 F CB -0.300 38.657 39.000 -0.073 0.000 1.027 336 F HN 0.306 nan 8.300 nan 0.000 0.497 337 D N -0.207 120.241 120.400 0.079 0.000 2.084 337 D HA -0.200 4.436 4.640 -0.008 0.000 0.194 337 D C 2.305 178.563 176.300 -0.071 0.000 0.990 337 D CA 1.513 55.594 54.000 0.135 0.000 0.826 337 D CB -0.252 40.606 40.800 0.097 0.000 0.971 337 D HN 0.243 nan 8.370 nan 0.000 0.453 338 A N -0.154 122.542 122.820 -0.208 0.000 1.908 338 A HA -0.141 4.175 4.320 -0.008 0.000 0.218 338 A C 2.471 179.975 177.584 -0.134 0.000 1.181 338 A CA 1.560 53.498 52.037 -0.165 0.000 0.627 338 A CB -0.887 18.035 19.000 -0.129 0.000 0.818 338 A HN 0.251 nan 8.150 nan 0.000 0.445 339 V N -0.441 119.333 119.914 -0.234 0.000 2.343 339 V HA -0.218 3.897 4.120 -0.008 0.000 0.247 339 V C 2.744 178.690 176.094 -0.247 0.000 1.051 339 V CA 2.459 64.620 62.300 -0.231 0.000 1.036 339 V CB -1.111 30.549 31.823 -0.273 0.000 0.654 339 V HN 0.615 nan 8.190 nan 0.000 0.451 340 T N -0.507 113.871 114.554 -0.295 0.000 2.788 340 T HA -0.192 4.153 4.350 -0.008 0.000 0.268 340 T C 1.619 176.270 174.700 -0.081 0.000 1.044 340 T CA 1.658 63.686 62.100 -0.120 0.000 1.139 340 T CB -0.376 68.512 68.868 0.033 0.000 0.867 340 T HN 0.456 nan 8.240 nan 0.000 0.454 341 D N 0.615 120.961 120.400 -0.091 0.000 2.144 341 D HA -0.054 4.581 4.640 -0.008 0.000 0.199 341 D C 2.171 178.414 176.300 -0.097 0.000 0.984 341 D CA 0.493 54.445 54.000 -0.081 0.000 0.834 341 D CB -0.513 40.247 40.800 -0.066 0.000 0.955 341 D HN 0.165 nan 8.370 nan 0.000 0.465 342 V N 0.722 120.552 119.914 -0.141 0.000 2.295 342 V HA -0.215 3.900 4.120 -0.008 0.000 0.246 342 V C 2.428 178.404 176.094 -0.196 0.000 1.049 342 V CA 1.134 63.293 62.300 -0.234 0.000 1.024 342 V CB -0.288 31.259 31.823 -0.460 0.000 0.648 342 V HN 0.204 nan 8.190 nan 0.000 0.447 343 I N -0.497 119.983 120.570 -0.151 0.000 2.179 343 I HA -0.282 3.884 4.170 -0.008 0.000 0.242 343 I C 2.264 178.337 176.117 -0.074 0.000 1.088 343 I CA 1.874 63.118 61.300 -0.092 0.000 1.357 343 I CB -0.333 37.643 38.000 -0.041 0.000 1.051 343 I HN 0.235 nan 8.210 nan 0.000 0.409 344 I N 0.682 121.208 120.570 -0.073 0.000 2.127 344 I HA -0.337 3.829 4.170 -0.008 0.000 0.241 344 I C 2.420 178.505 176.117 -0.054 0.000 1.075 344 I CA 1.691 62.951 61.300 -0.066 0.000 1.334 344 I CB -0.404 37.554 38.000 -0.070 0.000 1.040 344 I HN 0.160 nan 8.210 nan 0.000 0.405 345 K N 0.286 120.655 120.400 -0.052 0.000 2.211 345 K HA -0.122 4.193 4.320 -0.008 0.000 0.203 345 K C 1.411 177.997 176.600 -0.023 0.000 1.050 345 K CA 1.363 57.630 56.287 -0.034 0.000 0.945 345 K CB -0.071 32.412 32.500 -0.028 0.000 0.732 345 K HN 0.334 nan 8.250 nan 0.000 0.451 346 N N -0.504 118.176 118.700 -0.033 0.000 2.445 346 N HA 0.017 4.753 4.740 -0.008 0.000 0.204 346 N C 0.435 175.943 175.510 -0.002 0.000 1.098 346 N CA 0.579 53.625 53.050 -0.008 0.000 0.859 346 N CB 0.432 38.918 38.487 -0.001 0.000 1.249 346 N HN 0.113 nan 8.380 nan 0.000 0.462 347 N N -0.289 118.400 118.700 -0.018 0.000 2.197 347 N HA 0.283 5.018 4.740 -0.008 0.000 0.201 347 N C 0.992 176.491 175.510 -0.019 0.000 1.148 347 N CA -0.083 52.963 53.050 -0.008 0.000 0.883 347 N CB 0.777 39.261 38.487 -0.005 0.000 1.012 347 N HN -0.018 nan 8.380 nan 0.000 0.507 348 L N 1.018 122.222 121.223 -0.032 0.000 2.187 348 L HA -0.156 4.179 4.340 -0.008 0.000 0.213 348 L C 1.550 178.399 176.870 -0.034 0.000 1.100 348 L CA 1.334 56.149 54.840 -0.042 0.000 0.765 348 L CB -0.212 41.818 42.059 -0.049 0.000 0.904 348 L HN 0.230 nan 8.230 nan 0.000 0.437 349 K N -0.515 119.872 120.400 -0.023 0.000 2.515 349 K HA -0.109 4.207 4.320 -0.008 0.000 0.196 349 K C 0.467 177.057 176.600 -0.017 0.000 1.038 349 K CA 0.636 56.910 56.287 -0.021 0.000 0.967 349 K CB 0.048 32.540 32.500 -0.013 0.000 0.780 349 K HN 0.284 nan 8.250 nan 0.000 0.483 350 D N -0.566 119.829 120.400 -0.010 0.000 2.469 350 D HA 0.072 4.707 4.640 -0.008 0.000 0.215 350 D C -0.624 175.679 176.300 0.005 0.000 1.154 350 D CA 0.008 54.010 54.000 0.002 0.000 0.832 350 D CB 0.342 41.153 40.800 0.018 0.000 1.008 350 D HN 0.049 nan 8.370 nan 0.000 0.506 351 C N 1.415 120.708 119.300 -0.012 0.000 2.281 351 C HA 0.713 5.169 4.460 -0.008 0.000 0.325 351 C C 1.224 176.206 174.990 -0.014 0.000 1.282 351 C CA -1.005 58.011 59.018 -0.003 0.000 1.640 351 C CB 0.686 28.403 27.740 -0.039 0.000 2.288 351 C HN 0.225 nan 8.230 nan 0.000 0.507 352 G N 2.571 111.392 108.800 0.036 0.000 2.599 352 G HA2 0.548 4.504 3.960 -0.008 0.000 0.264 352 G HA3 0.548 4.504 3.960 -0.008 0.000 0.264 352 G C -0.738 174.021 174.900 -0.235 0.000 1.200 352 G CA -0.415 44.599 45.100 -0.144 0.000 0.896 352 G HN 0.708 nan 8.290 nan 0.000 0.536 353 L N -0.146 120.764 121.223 -0.520 0.000 2.317 353 L HA 0.628 4.964 4.340 -0.008 0.000 0.281 353 L C -0.723 175.722 176.870 -0.708 0.000 1.024 353 L CA -0.491 54.104 54.840 -0.409 0.000 0.810 353 L CB 1.589 43.493 42.059 -0.257 0.000 1.240 353 L HN 0.379 nan 8.230 nan 0.000 0.427 354 F N 0.000 119.874 119.950 -0.126 0.000 2.286 354 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 354 F CA 0.000 57.932 58.000 -0.114 0.000 1.383 354 F CB 0.000 38.927 39.000 -0.122 0.000 1.145 354 F HN 0.000 nan 8.300 nan 0.000 0.574