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 3eka_1_A DATA FIRST_RESID 7 DATA SEQUENCE LRVQFKRMKA AEWARSDVIL LESEIGFETD TGFARAGDGH NRFSDLGYIS DATA SEQUENCE PLDYNLLTNK PNIDGLATKV ETAQKLQQKA DKETVYTKAE SKQELDKKLN DATA SEQUENCE LKGGVMTGQL KFKPAATVAY SSSTGGAVNI DLSSTRGAGV VVYSDNDTSD DATA SEQUENCE GPLMSLRTGK ETFNQSALFV DYKGTTNAVN IAMRQPTTPN FSSALNITSG DATA SEQUENCE NENGSAMQLR GSEKALGTLK ITHENPSIGA DYDKNAAALS IDIVKKTNGA DATA SEQUENCE GTAAQGIYIN STSGTTGKLL RIRNLSDDKF YVKSDGGFYA KETSQIDGNL DATA SEQUENCE KLKDPTANDH AATKAYVDKA ISELKKLILK KH 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.854 176.870 -0.027 0.000 1.165 7 L CA 0.000 54.827 54.840 -0.023 0.000 0.813 7 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 8 R N 4.226 124.708 120.500 -0.031 0.000 2.248 8 R HA 0.489 4.829 4.340 -0.000 0.000 0.337 8 R C -0.727 175.532 176.300 -0.069 0.000 1.085 8 R CA -0.494 55.586 56.100 -0.033 0.000 0.934 8 R CB 0.593 30.879 30.300 -0.023 0.000 1.034 8 R HN 0.320 nan 8.270 nan 0.000 0.465 9 V N 4.425 124.283 119.914 -0.095 0.000 2.439 9 V HA 0.199 4.319 4.120 -0.000 0.000 0.282 9 V C 0.424 176.344 176.094 -0.290 0.000 1.039 9 V CA -0.490 61.673 62.300 -0.228 0.000 0.913 9 V CB 1.423 33.076 31.823 -0.283 0.000 0.983 9 V HN 0.598 nan 8.190 nan 0.000 0.460 10 Q N 3.269 122.880 119.800 -0.315 0.000 2.345 10 Q HA 0.637 4.977 4.340 -0.000 0.000 0.268 10 Q C -1.457 174.351 176.000 -0.321 0.000 1.054 10 Q CA -0.473 55.213 55.803 -0.196 0.000 0.835 10 Q CB 2.682 31.397 28.738 -0.038 0.000 1.339 10 Q HN 0.628 nan 8.270 nan 0.000 0.447 11 F N 0.554 120.548 119.950 0.073 0.000 2.470 11 F HA 0.365 4.892 4.527 0.000 0.000 0.329 11 F C 0.470 176.395 175.800 0.209 0.000 1.072 11 F CA -1.136 56.947 58.000 0.138 0.000 0.989 11 F CB 1.008 40.099 39.000 0.153 0.000 1.193 11 F HN 0.287 nan 8.300 nan 0.000 0.481 12 K N 2.149 122.783 120.400 0.390 0.000 2.578 12 K HA 0.022 4.342 4.320 -0.000 0.000 0.279 12 K C -0.569 176.327 176.600 0.493 0.000 0.983 12 K CA 0.631 57.140 56.287 0.370 0.000 1.078 12 K CB 0.262 33.030 32.500 0.447 0.000 0.852 12 K HN 0.770 nan 8.250 nan 0.000 0.490 13 R N 3.397 124.071 120.500 0.290 0.000 2.629 13 R HA 0.572 4.912 4.340 -0.000 0.000 0.266 13 R C -1.064 175.176 176.300 -0.101 0.000 1.051 13 R CA -1.067 55.199 56.100 0.276 0.000 0.895 13 R CB 1.139 31.684 30.300 0.409 0.000 1.246 13 R HN 0.648 nan 8.270 nan 0.000 0.459 14 M N -0.301 119.143 119.600 -0.259 0.000 2.895 14 M HA 0.443 4.923 4.480 -0.000 0.000 0.271 14 M C -1.653 174.482 176.300 -0.275 0.000 1.174 14 M CA -1.208 53.855 55.300 -0.395 0.000 0.816 14 M CB 2.122 34.292 32.600 -0.716 0.000 1.647 14 M HN 0.517 nan 8.290 nan 0.000 0.506 15 K N 0.852 121.130 120.400 -0.204 0.000 2.440 15 K HA 0.299 4.619 4.320 -0.000 0.000 0.270 15 K C 1.180 177.748 176.600 -0.054 0.000 0.980 15 K CA 0.769 56.984 56.287 -0.121 0.000 0.953 15 K CB 1.107 33.550 32.500 -0.095 0.000 0.925 15 K HN 0.756 nan 8.250 nan 0.000 0.497 16 A N 2.825 125.650 122.820 0.007 0.000 1.869 16 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 16 A C 2.186 179.826 177.584 0.094 0.000 1.203 16 A CA 2.577 54.674 52.037 0.100 0.000 0.638 16 A CB -1.001 18.062 19.000 0.105 0.000 0.831 16 A HN 0.874 nan 8.150 nan 0.000 0.450 17 A N -0.695 122.151 122.820 0.043 0.000 2.032 17 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 17 A C 1.893 179.481 177.584 0.006 0.000 1.165 17 A CA 1.867 53.923 52.037 0.033 0.000 0.645 17 A CB -0.523 18.483 19.000 0.010 0.000 0.807 17 A HN 0.734 nan 8.150 nan 0.000 0.453 18 E N -1.967 118.203 120.200 -0.050 0.000 2.086 18 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 18 E C 1.819 178.328 176.600 -0.151 0.000 0.975 18 E CA 0.561 56.884 56.400 -0.128 0.000 0.813 18 E CB -0.220 29.346 29.700 -0.223 0.000 0.768 18 E HN 0.846 nan 8.360 nan 0.000 0.457 19 W N 1.576 122.750 121.300 -0.210 0.000 2.333 19 W HA -0.211 4.449 4.660 -0.000 0.000 0.316 19 W C 2.586 179.032 176.519 -0.122 0.000 1.215 19 W CA 1.216 58.359 57.345 -0.336 0.000 1.278 19 W CB -0.196 28.762 29.460 -0.837 0.000 1.154 19 W HN 0.060 nan 8.180 nan 0.000 0.486 20 A N 0.750 123.715 122.820 0.241 0.000 2.214 20 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 20 A C 1.548 179.224 177.584 0.152 0.000 1.167 20 A CA 2.029 54.192 52.037 0.211 0.000 0.670 20 A CB -0.871 18.218 19.000 0.149 0.000 0.797 20 A HN 0.588 nan 8.150 nan 0.000 0.477 21 R N -1.623 118.946 120.500 0.115 0.000 2.615 21 R HA 0.368 4.708 4.340 -0.000 0.000 0.448 21 R C -0.039 176.297 176.300 0.060 0.000 1.009 21 R CA 0.337 56.483 56.100 0.076 0.000 1.111 21 R CB -0.426 29.896 30.300 0.036 0.000 1.461 21 R HN 0.117 nan 8.270 nan 0.000 0.587 22 S N 1.509 117.273 115.700 0.107 0.000 2.537 22 S HA 0.027 4.497 4.470 -0.000 0.000 0.275 22 S C 0.891 175.570 174.600 0.132 0.000 1.272 22 S CA -0.620 57.626 58.200 0.076 0.000 1.050 22 S CB 0.908 64.129 63.200 0.034 0.000 0.961 22 S HN 0.481 nan 8.310 nan 0.000 0.496 23 D N 3.358 123.806 120.400 0.080 0.000 2.378 23 D HA -0.058 4.582 4.640 -0.000 0.000 0.227 23 D C 0.104 176.478 176.300 0.124 0.000 1.012 23 D CA 0.153 54.206 54.000 0.088 0.000 0.905 23 D CB -0.036 40.796 40.800 0.053 0.000 0.895 23 D HN 0.256 nan 8.370 nan 0.000 0.532 24 V N 2.605 122.626 119.914 0.179 0.000 2.405 24 V HA 0.040 4.160 4.120 -0.000 0.000 0.264 24 V C 0.608 176.877 176.094 0.292 0.000 1.048 24 V CA -0.469 61.969 62.300 0.230 0.000 0.966 24 V CB 1.096 33.062 31.823 0.237 0.000 1.015 24 V HN 0.153 nan 8.190 nan 0.000 0.477 25 I N 6.623 127.308 120.570 0.190 0.000 2.363 25 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 25 I C 0.302 176.507 176.117 0.147 0.000 1.075 25 I CA 0.064 61.452 61.300 0.146 0.000 1.333 25 I CB 1.053 39.115 38.000 0.104 0.000 1.415 25 I HN 0.436 nan 8.210 nan 0.000 0.502 26 L N 7.067 128.368 121.223 0.130 0.000 2.410 26 L HA 0.180 4.520 4.340 -0.000 0.000 0.273 26 L C 0.560 177.468 176.870 0.064 0.000 1.144 26 L CA -0.336 54.572 54.840 0.114 0.000 0.863 26 L CB 0.475 42.583 42.059 0.082 0.000 1.140 26 L HN 0.364 nan 8.230 nan 0.000 0.463 27 L N 2.701 123.972 121.223 0.081 0.000 2.517 27 L HA -0.073 4.267 4.340 -0.000 0.000 0.294 27 L C 0.972 177.865 176.870 0.039 0.000 1.264 27 L CA 0.293 55.171 54.840 0.062 0.000 0.839 27 L CB 0.041 42.142 42.059 0.070 0.000 1.098 27 L HN 0.633 nan 8.230 nan 0.000 0.525 28 E N 1.346 121.566 120.200 0.033 0.000 2.414 28 E HA -0.017 4.333 4.350 -0.000 0.000 0.263 28 E C 0.617 177.230 176.600 0.022 0.000 1.000 28 E CA 0.525 56.934 56.400 0.016 0.000 0.914 28 E CB 0.485 30.201 29.700 0.026 0.000 0.948 28 E HN 0.705 nan 8.360 nan 0.000 0.444 29 S N 2.457 118.160 115.700 0.005 0.000 3.581 29 S HA -0.314 4.156 4.470 -0.000 0.000 0.354 29 S C -0.242 174.388 174.600 0.050 0.000 1.059 29 S CA 1.499 59.708 58.200 0.015 0.000 1.060 29 S CB -1.597 61.616 63.200 0.021 0.000 0.908 29 S HN 0.671 nan 8.310 nan 0.000 0.475 30 E N 0.546 120.783 120.200 0.062 0.000 2.166 30 E HA 0.644 4.993 4.350 -0.000 0.000 0.275 30 E C -0.090 176.587 176.600 0.128 0.000 0.941 30 E CA -1.143 55.333 56.400 0.127 0.000 0.784 30 E CB 0.987 30.769 29.700 0.137 0.000 1.115 30 E HN 0.612 nan 8.360 nan 0.000 0.399 31 I N 3.358 124.048 120.570 0.200 0.000 2.428 31 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 31 I C 0.616 176.887 176.117 0.257 0.000 1.019 31 I CA -0.334 61.011 61.300 0.074 0.000 1.351 31 I CB 1.469 39.239 38.000 -0.383 0.000 1.412 31 I HN 0.622 nan 8.210 nan 0.000 0.513 32 G N 5.153 114.077 108.800 0.207 0.000 2.519 32 G HA2 0.654 4.614 3.960 -0.000 0.000 0.307 32 G HA3 0.654 4.614 3.960 -0.000 0.000 0.307 32 G C -1.843 173.303 174.900 0.410 0.000 1.266 32 G CA -0.308 45.011 45.100 0.365 0.000 0.970 32 G HN 0.349 nan 8.290 nan 0.000 0.481 33 F N 0.606 120.763 119.950 0.346 0.000 2.539 33 F HA 0.470 4.997 4.527 -0.000 0.000 0.318 33 F C -0.095 175.915 175.800 0.351 0.000 1.135 33 F CA -1.318 56.854 58.000 0.286 0.000 0.915 33 F CB 2.171 41.314 39.000 0.239 0.000 1.176 33 F HN 0.444 nan 8.300 nan 0.000 0.440 34 E N 4.294 124.201 120.200 -0.488 0.000 1.861 34 E HA 0.075 4.425 4.350 -0.000 0.000 0.263 34 E C 1.132 177.178 176.600 -0.924 0.000 1.137 34 E CA 0.317 56.463 56.400 -0.424 0.000 0.944 34 E CB 0.485 30.143 29.700 -0.070 0.000 1.092 34 E HN 0.832 nan 8.360 nan 0.000 0.420 35 T N 0.053 114.112 114.554 -0.825 0.000 2.714 35 T HA -0.283 4.067 4.350 -0.000 0.000 0.268 35 T C 1.303 175.833 174.700 -0.282 0.000 1.036 35 T CA 1.916 63.697 62.100 -0.532 0.000 1.148 35 T CB -0.166 68.600 68.868 -0.170 0.000 0.856 35 T HN 0.495 nan 8.240 nan 0.000 0.462 36 D N 0.937 121.198 120.400 -0.231 0.000 2.355 36 D HA -0.039 4.601 4.640 -0.000 0.000 0.218 36 D C 1.638 177.809 176.300 -0.216 0.000 1.004 36 D CA 1.262 55.166 54.000 -0.161 0.000 0.880 36 D CB -0.259 40.474 40.800 -0.112 0.000 0.911 36 D HN 0.696 nan 8.370 nan 0.000 0.528 37 T N -5.004 109.345 114.554 -0.341 0.000 2.958 37 T HA 0.385 4.735 4.350 -0.000 0.000 0.256 37 T C 1.740 176.034 174.700 -0.677 0.000 0.983 37 T CA 0.420 62.177 62.100 -0.571 0.000 0.924 37 T CB 0.675 69.070 68.868 -0.788 0.000 1.136 37 T HN 0.223 nan 8.240 nan 0.000 0.506 38 G N 1.555 110.132 108.800 -0.372 0.000 2.189 38 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.267 38 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.267 38 G C -0.132 174.992 174.900 0.374 0.000 0.975 38 G CA 0.097 45.268 45.100 0.117 0.000 0.644 38 G HN 0.492 nan 8.290 nan 0.000 0.537 39 F N 1.017 121.025 119.950 0.097 0.000 2.380 39 F HA 0.770 5.297 4.527 -0.000 0.000 0.325 39 F C 0.782 176.747 175.800 0.274 0.000 1.136 39 F CA -1.038 57.009 58.000 0.078 0.000 1.171 39 F CB 1.211 40.136 39.000 -0.126 0.000 1.230 39 F HN 0.392 nan 8.300 nan 0.000 0.554 40 A N 2.234 125.322 122.820 0.446 0.000 2.486 40 A HA 0.964 5.284 4.320 -0.000 0.000 0.289 40 A C -0.749 176.983 177.584 0.247 0.000 1.176 40 A CA -0.884 51.368 52.037 0.358 0.000 0.757 40 A CB 1.994 21.117 19.000 0.205 0.000 1.337 40 A HN 0.730 nan 8.150 nan 0.000 0.423 41 R N -1.072 119.467 120.500 0.065 0.000 2.663 41 R HA 0.621 4.961 4.340 -0.000 0.000 0.267 41 R C -1.196 175.008 176.300 -0.160 0.000 1.038 41 R CA -0.566 55.438 56.100 -0.161 0.000 0.886 41 R CB 2.382 32.315 30.300 -0.613 0.000 1.249 41 R HN 1.028 nan 8.270 nan 0.000 0.463 42 A N 0.863 123.575 122.820 -0.180 0.000 2.304 42 A HA 0.695 5.015 4.320 -0.000 0.000 0.323 42 A C 0.161 177.647 177.584 -0.162 0.000 1.195 42 A CA -0.491 51.472 52.037 -0.122 0.000 0.826 42 A CB 1.367 20.314 19.000 -0.087 0.000 1.184 42 A HN 0.744 nan 8.150 nan 0.000 0.496 43 G N 0.938 109.675 108.800 -0.105 0.000 2.441 43 G HA2 0.376 4.336 3.960 -0.000 0.000 0.243 43 G HA3 0.376 4.336 3.960 -0.000 0.000 0.243 43 G C 0.082 174.911 174.900 -0.117 0.000 1.281 43 G CA 0.250 45.281 45.100 -0.115 0.000 0.854 43 G HN 0.811 nan 8.290 nan 0.000 0.560 44 D N -0.488 119.797 120.400 -0.191 0.000 2.342 44 D HA 0.220 4.860 4.640 -0.000 0.000 0.221 44 D C 1.602 177.854 176.300 -0.081 0.000 1.101 44 D CA 0.302 54.197 54.000 -0.175 0.000 0.837 44 D CB -0.033 40.580 40.800 -0.313 0.000 0.938 44 D HN 0.897 nan 8.370 nan 0.000 0.508 45 G N 1.089 109.863 108.800 -0.044 0.000 2.179 45 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 45 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 45 G C 0.611 175.580 174.900 0.114 0.000 0.977 45 G CA 0.811 45.941 45.100 0.050 0.000 0.641 45 G HN 0.806 nan 8.290 nan 0.000 0.533 46 H N -2.181 116.895 119.070 0.010 0.000 3.587 46 H HA 0.389 4.945 4.556 -0.000 0.000 0.268 46 H C -0.362 174.970 175.328 0.007 0.000 1.128 46 H CA 0.167 56.222 56.048 0.011 0.000 1.120 46 H CB -0.368 29.396 29.762 0.004 0.000 2.239 46 H HN 0.220 nan 8.280 nan 0.000 0.826 47 N N 1.268 119.819 118.700 -0.250 0.000 2.371 47 N HA 0.288 5.028 4.740 -0.000 0.000 0.291 47 N C -0.920 174.545 175.510 -0.075 0.000 1.053 47 N CA -0.582 52.362 53.050 -0.178 0.000 0.870 47 N CB 2.627 40.858 38.487 -0.427 0.000 1.503 47 N HN 0.309 nan 8.380 nan 0.000 0.485 48 R N 1.712 122.220 120.500 0.012 0.000 2.678 48 R HA -0.083 4.257 4.340 -0.000 0.000 0.264 48 R C 1.361 177.690 176.300 0.047 0.000 0.995 48 R CA 0.237 56.383 56.100 0.076 0.000 1.098 48 R CB 0.342 30.702 30.300 0.101 0.000 0.949 48 R HN 0.595 nan 8.270 nan 0.000 0.422 49 F N 2.002 121.938 119.950 -0.022 0.000 2.154 49 F HA -0.237 4.290 4.527 -0.000 0.000 0.301 49 F C 1.783 177.482 175.800 -0.167 0.000 1.087 49 F CA 2.086 59.980 58.000 -0.176 0.000 1.274 49 F CB 0.143 38.981 39.000 -0.270 0.000 1.009 49 F HN 0.501 nan 8.300 nan 0.000 0.485 50 S N -0.402 115.408 115.700 0.183 0.000 2.660 50 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 50 S C 0.944 175.482 174.600 -0.102 0.000 0.966 50 S CA 0.831 59.081 58.200 0.083 0.000 0.940 50 S CB -0.293 62.999 63.200 0.155 0.000 0.773 50 S HN 0.543 nan 8.310 nan 0.000 0.535 51 D N 0.655 120.948 120.400 -0.178 0.000 2.473 51 D HA 0.214 4.854 4.640 -0.000 0.000 0.230 51 D C 0.454 176.588 176.300 -0.277 0.000 1.097 51 D CA -0.016 53.875 54.000 -0.180 0.000 0.861 51 D CB 0.260 40.997 40.800 -0.104 0.000 1.114 51 D HN 0.335 nan 8.370 nan 0.000 0.500 52 L N 1.528 122.510 121.223 -0.401 0.000 2.506 52 L HA 0.186 4.526 4.340 -0.000 0.000 0.281 52 L C 1.433 177.992 176.870 -0.518 0.000 1.228 52 L CA 0.016 54.579 54.840 -0.461 0.000 0.850 52 L CB 0.314 42.003 42.059 -0.616 0.000 1.110 52 L HN -0.073 nan 8.230 nan 0.000 0.496 53 G N 0.722 109.264 108.800 -0.430 0.000 2.531 53 G HA2 0.339 4.299 3.960 -0.000 0.000 0.281 53 G HA3 0.339 4.299 3.960 -0.000 0.000 0.281 53 G C -0.918 173.646 174.900 -0.560 0.000 1.382 53 G CA -0.463 44.343 45.100 -0.489 0.000 1.045 53 G HN 0.322 nan 8.290 nan 0.000 0.533 54 Y N -1.161 119.022 120.300 -0.197 0.000 2.281 54 Y HA 0.259 4.809 4.550 -0.000 0.000 0.337 54 Y C 1.647 177.450 175.900 -0.161 0.000 1.304 54 Y CA -0.591 57.391 58.100 -0.196 0.000 1.465 54 Y CB 1.112 39.435 38.460 -0.227 0.000 1.350 54 Y HN 0.250 nan 8.280 nan 0.000 0.575 55 I N 0.131 120.757 120.570 0.092 0.000 3.291 55 I HA -0.026 4.144 4.170 -0.000 0.000 0.279 55 I C 0.143 176.251 176.117 -0.015 0.000 1.294 55 I CA 0.952 62.252 61.300 0.000 0.000 1.428 55 I CB -0.143 37.851 38.000 -0.010 0.000 1.070 55 I HN 0.459 nan 8.210 nan 0.000 0.478 56 S N 0.286 115.983 115.700 -0.006 0.000 2.533 56 S HA 0.507 4.977 4.470 -0.000 0.000 0.271 56 S C -2.642 171.943 174.600 -0.024 0.000 1.143 56 S CA -1.155 57.027 58.200 -0.030 0.000 0.891 56 S CB 1.565 64.733 63.200 -0.053 0.000 1.105 56 S HN -0.137 nan 8.310 nan 0.000 0.468 57 P HA 0.215 nan 4.420 nan 0.000 0.269 57 P C -0.895 176.390 177.300 -0.025 0.000 1.200 57 P CA 0.128 63.214 63.100 -0.023 0.000 0.779 57 P CB 0.071 31.755 31.700 -0.028 0.000 0.841 58 L N 0.364 121.581 121.223 -0.010 0.000 2.559 58 L HA 0.341 4.681 4.340 -0.000 0.000 0.276 58 L C -0.419 176.463 176.870 0.020 0.000 1.457 58 L CA -0.320 54.518 54.840 -0.003 0.000 0.708 58 L CB 0.618 42.681 42.059 0.007 0.000 0.987 58 L HN 0.161 nan 8.230 nan 0.000 0.518 59 D N -0.484 119.927 120.400 0.017 0.000 2.440 59 D HA 0.123 4.763 4.640 -0.000 0.000 0.239 59 D C 0.796 177.136 176.300 0.067 0.000 1.084 59 D CA -0.574 53.453 54.000 0.045 0.000 0.843 59 D CB 1.081 41.895 40.800 0.023 0.000 1.097 59 D HN 0.243 nan 8.370 nan 0.000 0.531 60 Y N 4.593 124.885 120.300 -0.013 0.000 2.228 60 Y HA -0.319 4.231 4.550 -0.000 0.000 0.285 60 Y C 1.390 177.283 175.900 -0.011 0.000 1.178 60 Y CA 1.913 60.006 58.100 -0.011 0.000 1.202 60 Y CB -0.023 38.432 38.460 -0.009 0.000 0.974 60 Y HN 0.452 nan 8.280 nan 0.000 0.527 61 N N 0.350 119.113 118.700 0.104 0.000 2.223 61 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 61 N C 1.519 176.992 175.510 -0.063 0.000 1.016 61 N CA 1.661 54.731 53.050 0.033 0.000 0.863 61 N CB -0.399 38.122 38.487 0.057 0.000 0.983 61 N HN 0.432 nan 8.380 nan 0.000 0.429 62 L N 0.677 121.861 121.223 -0.065 0.000 2.591 62 L HA 0.161 4.501 4.340 -0.000 0.000 0.228 62 L C 0.437 177.244 176.870 -0.105 0.000 1.133 62 L CA -0.068 54.731 54.840 -0.068 0.000 0.880 62 L CB -0.026 42.006 42.059 -0.044 0.000 1.033 62 L HN -0.001 nan 8.230 nan 0.000 0.450 63 L N 0.804 121.919 121.223 -0.180 0.000 2.462 63 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 63 L C 1.098 177.867 176.870 -0.169 0.000 1.166 63 L CA -0.146 54.573 54.840 -0.203 0.000 0.880 63 L CB 0.558 42.415 42.059 -0.336 0.000 1.142 63 L HN 0.236 nan 8.230 nan 0.000 0.473 64 T N 0.014 114.499 114.554 -0.114 0.000 2.766 64 T HA 0.076 4.426 4.350 -0.000 0.000 0.295 64 T C 0.852 175.493 174.700 -0.098 0.000 1.024 64 T CA -0.533 61.513 62.100 -0.090 0.000 1.018 64 T CB 0.591 69.423 68.868 -0.060 0.000 1.002 64 T HN 0.739 nan 8.240 nan 0.000 0.532 65 N N 0.288 118.945 118.700 -0.072 0.000 2.721 65 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 65 N C -0.535 174.932 175.510 -0.072 0.000 1.072 65 N CA 0.589 53.604 53.050 -0.057 0.000 0.710 65 N CB -0.857 37.604 38.487 -0.042 0.000 0.993 65 N HN 0.676 nan 8.380 nan 0.000 0.547 66 K N 0.946 121.282 120.400 -0.105 0.000 2.527 66 K HA 0.044 4.364 4.320 -0.000 0.000 0.278 66 K C -2.061 174.527 176.600 -0.021 0.000 0.981 66 K CA -0.444 55.770 56.287 -0.123 0.000 1.009 66 K CB 0.271 32.686 32.500 -0.142 0.000 0.895 66 K HN 0.046 nan 8.250 nan 0.000 0.493 67 P HA 0.066 nan 4.420 nan 0.000 0.278 67 P C -1.002 176.345 177.300 0.079 0.000 1.238 67 P CA -0.586 62.552 63.100 0.063 0.000 0.794 67 P CB 0.546 32.302 31.700 0.093 0.000 0.955 68 N N 2.720 121.450 118.700 0.051 0.000 2.400 68 N HA 0.010 4.750 4.740 -0.000 0.000 0.267 68 N C 0.664 176.204 175.510 0.051 0.000 1.208 68 N CA 0.228 53.307 53.050 0.048 0.000 0.951 68 N CB -0.298 38.207 38.487 0.030 0.000 1.227 68 N HN 0.205 nan 8.380 nan 0.000 0.488 69 I N 1.582 122.192 120.570 0.066 0.000 2.852 69 I HA -0.064 4.106 4.170 -0.000 0.000 0.264 69 I C 1.508 177.639 176.117 0.023 0.000 1.179 69 I CA 0.513 61.838 61.300 0.042 0.000 1.480 69 I CB -0.629 37.395 38.000 0.040 0.000 1.111 69 I HN 0.595 nan 8.210 nan 0.000 0.441 70 D N 1.448 121.866 120.400 0.030 0.000 2.144 70 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 70 D C 2.058 178.366 176.300 0.013 0.000 0.984 70 D CA 1.512 55.523 54.000 0.019 0.000 0.834 70 D CB 0.200 41.014 40.800 0.023 0.000 0.955 70 D HN 0.364 nan 8.370 nan 0.000 0.465 71 G N 0.199 109.008 108.800 0.015 0.000 2.744 71 G HA2 0.045 4.005 3.960 -0.000 0.000 0.211 71 G HA3 0.045 4.005 3.960 -0.000 0.000 0.211 71 G C 0.948 175.853 174.900 0.009 0.000 1.143 71 G CA -0.164 44.943 45.100 0.011 0.000 0.788 71 G HN 0.148 nan 8.290 nan 0.000 0.534 72 L N 1.199 122.427 121.223 0.008 0.000 2.397 72 L HA 0.471 4.811 4.340 -0.000 0.000 0.271 72 L C 0.883 177.754 176.870 0.001 0.000 1.148 72 L CA -0.768 54.075 54.840 0.005 0.000 0.825 72 L CB 1.062 43.124 42.059 0.005 0.000 1.117 72 L HN 0.092 nan 8.230 nan 0.000 0.456 73 A N 2.187 125.007 122.820 0.001 0.000 2.351 73 A HA 0.530 4.850 4.320 -0.000 0.000 0.257 73 A C 0.254 177.836 177.584 -0.003 0.000 1.087 73 A CA -0.272 51.765 52.037 -0.001 0.000 0.798 73 A CB 0.399 19.399 19.000 -0.000 0.000 1.033 73 A HN 0.760 nan 8.150 nan 0.000 0.488 74 T N -0.590 113.961 114.554 -0.005 0.000 2.885 74 T HA 0.436 4.786 4.350 -0.000 0.000 0.285 74 T C 0.722 175.418 174.700 -0.006 0.000 1.019 74 T CA -0.868 61.228 62.100 -0.007 0.000 1.010 74 T CB 1.525 70.388 68.868 -0.009 0.000 1.022 74 T HN 0.632 nan 8.240 nan 0.000 0.466 75 K N 0.880 121.276 120.400 -0.007 0.000 2.034 75 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 75 K C 2.156 178.752 176.600 -0.005 0.000 1.051 75 K CA 1.652 57.936 56.287 -0.006 0.000 0.931 75 K CB -0.853 31.643 32.500 -0.007 0.000 0.715 75 K HN 0.458 nan 8.250 nan 0.000 0.446 76 V N 1.794 121.704 119.914 -0.006 0.000 2.233 76 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 76 V C 2.218 178.309 176.094 -0.005 0.000 1.050 76 V CA 1.860 64.156 62.300 -0.006 0.000 1.010 76 V CB -0.613 31.206 31.823 -0.006 0.000 0.637 76 V HN 0.345 nan 8.190 nan 0.000 0.444 77 E N 0.034 120.231 120.200 -0.005 0.000 2.065 77 E HA -0.270 4.080 4.350 -0.000 0.000 0.201 77 E C 2.307 178.905 176.600 -0.003 0.000 1.016 77 E CA 2.135 58.532 56.400 -0.004 0.000 0.818 77 E CB -0.380 29.318 29.700 -0.003 0.000 0.749 77 E HN 0.562 nan 8.360 nan 0.000 0.453 78 T N 0.280 114.832 114.554 -0.003 0.000 2.915 78 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 78 T C 1.771 176.470 174.700 -0.003 0.000 1.071 78 T CA 0.998 63.097 62.100 -0.002 0.000 1.132 78 T CB -0.106 68.760 68.868 -0.002 0.000 0.878 78 T HN 0.263 nan 8.240 nan 0.000 0.479 79 A N 1.137 123.955 122.820 -0.003 0.000 1.969 79 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 79 A C 2.245 179.827 177.584 -0.003 0.000 1.169 79 A CA 1.084 53.118 52.037 -0.004 0.000 0.635 79 A CB -0.330 18.668 19.000 -0.004 0.000 0.810 79 A HN 0.541 nan 8.150 nan 0.000 0.445 80 Q N -0.477 119.321 119.800 -0.003 0.000 2.123 80 Q HA -0.052 4.288 4.340 -0.000 0.000 0.196 80 Q C 1.899 177.897 176.000 -0.002 0.000 0.958 80 Q CA 1.207 57.008 55.803 -0.003 0.000 0.841 80 Q CB -0.158 28.578 28.738 -0.003 0.000 0.915 80 Q HN 0.605 nan 8.270 nan 0.000 0.455 81 K N 0.835 121.234 120.400 -0.002 0.000 2.097 81 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 81 K C 2.036 178.635 176.600 -0.001 0.000 1.049 81 K CA 0.884 57.170 56.287 -0.001 0.000 0.933 81 K CB -0.028 32.472 32.500 -0.001 0.000 0.717 81 K HN 0.105 nan 8.250 nan 0.000 0.442 82 L N 0.634 121.856 121.223 -0.002 0.000 2.093 82 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 82 L C 2.555 179.424 176.870 -0.003 0.000 1.085 82 L CA 1.160 55.999 54.840 -0.002 0.000 0.755 82 L CB -0.273 41.785 42.059 -0.002 0.000 0.904 82 L HN 0.230 nan 8.230 nan 0.000 0.435 83 Q N -0.328 119.470 119.800 -0.003 0.000 2.297 83 Q HA -0.243 4.097 4.340 -0.000 0.000 0.208 83 Q C 2.106 178.104 176.000 -0.004 0.000 0.981 83 Q CA 1.253 57.054 55.803 -0.004 0.000 0.876 83 Q CB 0.109 28.845 28.738 -0.004 0.000 0.921 83 Q HN 0.539 nan 8.270 nan 0.000 0.446 84 Q N -0.464 119.335 119.800 -0.003 0.000 2.389 84 Q HA -0.006 4.334 4.340 -0.000 0.000 0.204 84 Q C -0.247 175.751 176.000 -0.002 0.000 0.944 84 Q CA 0.470 56.272 55.803 -0.002 0.000 0.908 84 Q CB 0.500 29.238 28.738 -0.001 0.000 1.002 84 Q HN 0.018 nan 8.270 nan 0.000 0.493 85 K N 0.891 121.290 120.400 -0.002 0.000 2.156 85 K HA 0.427 4.747 4.320 -0.000 0.000 0.271 85 K C -0.566 176.032 176.600 -0.003 0.000 0.995 85 K CA -0.278 56.008 56.287 -0.002 0.000 0.890 85 K CB 1.414 33.914 32.500 -0.000 0.000 1.073 85 K HN -0.012 nan 8.250 nan 0.000 0.454 86 A N 2.987 125.805 122.820 -0.003 0.000 2.462 86 A HA 0.141 4.461 4.320 -0.000 0.000 0.243 86 A C -0.532 177.048 177.584 -0.007 0.000 1.076 86 A CA -0.355 51.678 52.037 -0.006 0.000 0.773 86 A CB -0.166 18.831 19.000 -0.006 0.000 1.010 86 A HN 0.666 nan 8.150 nan 0.000 0.493 87 D N 1.665 122.058 120.400 -0.013 0.000 2.345 87 D HA 0.271 4.911 4.640 -0.000 0.000 0.247 87 D C 0.972 177.263 176.300 -0.015 0.000 1.108 87 D CA -0.332 53.660 54.000 -0.013 0.000 0.894 87 D CB 0.891 41.681 40.800 -0.017 0.000 1.203 87 D HN 0.592 nan 8.370 nan 0.000 0.430 88 K N 1.030 121.425 120.400 -0.008 0.000 2.049 88 K HA -0.334 3.986 4.320 -0.000 0.000 0.219 88 K C 1.640 178.231 176.600 -0.015 0.000 1.056 88 K CA 1.875 58.160 56.287 -0.004 0.000 0.946 88 K CB 0.049 32.550 32.500 0.001 0.000 0.723 88 K HN 0.444 nan 8.250 nan 0.000 0.453 89 E N -0.318 119.866 120.200 -0.027 0.000 2.086 89 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 89 E C 1.432 177.974 176.600 -0.096 0.000 0.975 89 E CA 1.785 58.154 56.400 -0.051 0.000 0.813 89 E CB -0.152 29.522 29.700 -0.042 0.000 0.768 89 E HN 0.364 nan 8.360 nan 0.000 0.457 90 T N -1.448 113.059 114.554 -0.078 0.000 2.950 90 T HA -0.183 4.167 4.350 -0.000 0.000 0.264 90 T C 0.739 175.364 174.700 -0.126 0.000 1.133 90 T CA 0.952 62.996 62.100 -0.093 0.000 1.127 90 T CB -0.367 68.466 68.868 -0.058 0.000 0.792 90 T HN 0.024 nan 8.240 nan 0.000 0.570 91 V N -0.088 119.754 119.914 -0.119 0.000 2.971 91 V HA 0.449 4.569 4.120 -0.000 0.000 0.309 91 V C -1.515 174.553 176.094 -0.043 0.000 1.130 91 V CA -1.464 60.780 62.300 -0.093 0.000 0.964 91 V CB 2.304 34.113 31.823 -0.023 0.000 1.029 91 V HN 0.167 nan 8.190 nan 0.000 0.427 92 Y N 2.840 123.140 120.300 -0.001 0.000 2.336 92 Y HA 0.390 4.941 4.550 0.001 0.000 0.335 92 Y C 1.214 177.113 175.900 -0.001 0.000 1.046 92 Y CA -0.693 57.407 58.100 -0.001 0.000 1.198 92 Y CB 1.349 39.808 38.460 -0.001 0.000 1.182 92 Y HN 0.794 nan 8.280 nan 0.000 0.502 93 T N 0.060 114.737 114.554 0.205 0.000 2.937 93 T HA -0.010 4.340 4.350 -0.000 0.000 0.316 93 T C 1.403 176.134 174.700 0.052 0.000 1.079 93 T CA -0.473 61.683 62.100 0.093 0.000 1.131 93 T CB 0.643 69.548 68.868 0.062 0.000 1.000 93 T HN 0.775 nan 8.240 nan 0.000 0.549 94 K N 1.691 122.110 120.400 0.031 0.000 2.242 94 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 94 K C 2.274 178.864 176.600 -0.017 0.000 1.045 94 K CA 1.595 57.888 56.287 0.010 0.000 0.930 94 K CB -0.706 31.799 32.500 0.008 0.000 0.726 94 K HN 0.797 nan 8.250 nan 0.000 0.462 95 A N 0.899 123.709 122.820 -0.017 0.000 1.843 95 A HA -0.140 4.180 4.320 -0.000 0.000 0.213 95 A C 1.793 179.327 177.584 -0.083 0.000 1.202 95 A CA 1.462 53.477 52.037 -0.036 0.000 0.607 95 A CB -0.459 18.530 19.000 -0.018 0.000 0.847 95 A HN 0.415 nan 8.150 nan 0.000 0.445 96 E N 0.728 120.866 120.200 -0.104 0.000 2.160 96 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 96 E C 2.239 178.593 176.600 -0.410 0.000 0.991 96 E CA 1.403 57.651 56.400 -0.254 0.000 0.810 96 E CB -0.242 29.316 29.700 -0.236 0.000 0.742 96 E HN 0.639 nan 8.360 nan 0.000 0.466 97 S N 1.544 117.070 115.700 -0.289 0.000 2.351 97 S HA -0.223 4.247 4.470 -0.000 0.000 0.220 97 S C 1.833 176.340 174.600 -0.155 0.000 1.035 97 S CA 1.420 59.488 58.200 -0.219 0.000 1.031 97 S CB -0.274 62.882 63.200 -0.075 0.000 0.928 97 S HN 0.108 nan 8.310 nan 0.000 0.433 98 K N 1.247 121.586 120.400 -0.101 0.000 2.001 98 K HA -0.204 4.115 4.320 -0.000 0.000 0.214 98 K C 2.381 178.927 176.600 -0.090 0.000 1.050 98 K CA 1.562 57.804 56.287 -0.076 0.000 0.934 98 K CB -0.534 31.935 32.500 -0.052 0.000 0.718 98 K HN 0.252 nan 8.250 nan 0.000 0.443 99 Q N 1.028 120.764 119.800 -0.105 0.000 2.188 99 Q HA -0.290 4.050 4.340 -0.000 0.000 0.217 99 Q C 1.568 177.500 176.000 -0.114 0.000 1.018 99 Q CA 2.253 57.991 55.803 -0.107 0.000 0.910 99 Q CB -0.171 28.487 28.738 -0.134 0.000 0.979 99 Q HN 0.332 nan 8.270 nan 0.000 0.413 100 E N -0.464 119.638 120.200 -0.163 0.000 2.060 100 E HA -0.008 4.342 4.350 -0.000 0.000 0.189 100 E C 2.283 178.831 176.600 -0.086 0.000 0.974 100 E CA 0.841 57.161 56.400 -0.133 0.000 0.808 100 E CB -0.450 29.136 29.700 -0.190 0.000 0.768 100 E HN 0.426 nan 8.360 nan 0.000 0.453 101 L N 1.833 123.004 121.223 -0.085 0.000 2.089 101 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 101 L C 1.734 178.580 176.870 -0.039 0.000 1.079 101 L CA 1.283 56.091 54.840 -0.053 0.000 0.758 101 L CB -0.401 41.630 42.059 -0.046 0.000 0.891 101 L HN 0.046 nan 8.230 nan 0.000 0.433 102 D N -0.117 120.258 120.400 -0.042 0.000 2.371 102 D HA -0.110 4.530 4.640 -0.000 0.000 0.221 102 D C 1.653 177.936 176.300 -0.027 0.000 0.986 102 D CA 0.818 54.799 54.000 -0.031 0.000 0.899 102 D CB 0.089 40.870 40.800 -0.031 0.000 0.902 102 D HN 0.469 nan 8.370 nan 0.000 0.530 103 K N 0.308 120.689 120.400 -0.031 0.000 2.367 103 K HA 0.060 4.380 4.320 -0.000 0.000 0.194 103 K C 0.375 176.962 176.600 -0.023 0.000 1.027 103 K CA 0.080 56.352 56.287 -0.026 0.000 1.075 103 K CB 0.719 33.202 32.500 -0.029 0.000 0.845 103 K HN -0.145 nan 8.250 nan 0.000 0.529 104 K N 1.920 122.306 120.400 -0.023 0.000 2.234 104 K HA 0.170 4.490 4.320 -0.000 0.000 0.277 104 K C -0.219 176.371 176.600 -0.016 0.000 1.038 104 K CA -0.816 55.459 56.287 -0.020 0.000 0.888 104 K CB 1.406 33.894 32.500 -0.020 0.000 1.091 104 K HN -0.046 nan 8.250 nan 0.000 0.467 105 L N 3.792 125.006 121.223 -0.015 0.000 2.543 105 L HA -0.078 4.262 4.340 -0.000 0.000 0.285 105 L C 0.008 176.874 176.870 -0.007 0.000 1.236 105 L CA 0.914 55.748 54.840 -0.009 0.000 0.871 105 L CB 0.118 42.171 42.059 -0.009 0.000 1.121 105 L HN 0.621 nan 8.230 nan 0.000 0.501 106 N N 4.524 123.223 118.700 -0.002 0.000 2.432 106 N HA 0.292 5.032 4.740 -0.000 0.000 0.292 106 N C 0.536 176.049 175.510 0.004 0.000 1.193 106 N CA -0.868 52.181 53.050 -0.001 0.000 0.878 106 N CB 1.184 39.671 38.487 -0.001 0.000 1.252 106 N HN 0.573 nan 8.380 nan 0.000 0.520 107 L N 0.356 121.582 121.223 0.005 0.000 2.141 107 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 107 L C 2.214 179.090 176.870 0.010 0.000 1.094 107 L CA 1.035 55.880 54.840 0.009 0.000 0.763 107 L CB -0.276 41.788 42.059 0.008 0.000 0.908 107 L HN 0.494 nan 8.230 nan 0.000 0.437 108 K N 0.311 120.716 120.400 0.008 0.000 2.432 108 K HA 0.169 4.489 4.320 -0.000 0.000 0.196 108 K C 0.635 177.241 176.600 0.010 0.000 1.038 108 K CA 0.697 56.989 56.287 0.008 0.000 0.986 108 K CB 0.303 32.806 32.500 0.006 0.000 0.782 108 K HN 0.380 nan 8.250 nan 0.000 0.485 109 G N -0.859 107.947 108.800 0.010 0.000 2.335 109 G HA2 0.305 4.265 3.960 -0.000 0.000 0.592 109 G HA3 0.305 4.265 3.960 -0.000 0.000 0.592 109 G C -0.686 174.220 174.900 0.010 0.000 1.442 109 G CA -0.653 44.455 45.100 0.013 0.000 0.976 109 G HN 0.332 nan 8.290 nan 0.000 0.652 110 G N -1.967 106.840 108.800 0.012 0.000 2.430 110 G HA2 0.687 4.647 3.960 -0.000 0.000 0.300 110 G HA3 0.687 4.647 3.960 -0.000 0.000 0.300 110 G C -1.724 173.182 174.900 0.011 0.000 1.330 110 G CA 0.271 45.376 45.100 0.009 0.000 0.813 110 G HN 1.619 nan 8.290 nan 0.000 0.487 111 V N 1.879 121.798 119.914 0.008 0.000 2.350 111 V HA 0.427 4.547 4.120 -0.000 0.000 0.285 111 V C 0.055 176.151 176.094 0.003 0.000 1.014 111 V CA -0.620 61.685 62.300 0.008 0.000 0.831 111 V CB 1.415 33.243 31.823 0.008 0.000 1.000 111 V HN 0.667 nan 8.190 nan 0.000 0.433 112 M N 4.213 123.815 119.600 0.004 0.000 2.193 112 M HA 0.147 4.627 4.480 -0.000 0.000 0.342 112 M C 1.480 177.778 176.300 -0.003 0.000 1.413 112 M CA 0.039 55.340 55.300 0.000 0.000 1.191 112 M CB 0.865 33.468 32.600 0.005 0.000 1.633 112 M HN 0.855 nan 8.290 nan 0.000 0.458 113 T N -0.263 114.288 114.554 -0.005 0.000 3.055 113 T HA 0.113 4.463 4.350 -0.000 0.000 0.265 113 T C 0.940 175.636 174.700 -0.007 0.000 1.111 113 T CA 0.697 62.794 62.100 -0.006 0.000 1.118 113 T CB 0.164 69.029 68.868 -0.006 0.000 0.909 113 T HN 0.652 nan 8.240 nan 0.000 0.501 114 G N 0.079 108.875 108.800 -0.007 0.000 2.857 114 G HA2 0.564 4.524 3.960 -0.000 0.000 0.217 114 G HA3 0.564 4.524 3.960 -0.000 0.000 0.217 114 G C -1.112 173.786 174.900 -0.003 0.000 1.357 114 G CA -0.879 44.216 45.100 -0.007 0.000 1.033 114 G HN 0.557 nan 8.290 nan 0.000 0.571 115 Q N -1.313 118.485 119.800 -0.003 0.000 2.257 115 Q HA 0.620 4.960 4.340 -0.000 0.000 0.262 115 Q C -1.601 174.401 176.000 0.003 0.000 0.997 115 Q CA -0.735 55.072 55.803 0.007 0.000 0.873 115 Q CB 1.782 30.525 28.738 0.008 0.000 1.312 115 Q HN 0.315 nan 8.270 nan 0.000 0.450 116 L N 3.357 124.598 121.223 0.030 0.000 2.502 116 L HA 0.408 4.748 4.340 -0.000 0.000 0.247 116 L C -1.147 175.762 176.870 0.064 0.000 1.180 116 L CA -0.170 54.675 54.840 0.008 0.000 0.956 116 L CB 0.614 42.711 42.059 0.064 0.000 1.282 116 L HN 0.562 nan 8.230 nan 0.000 0.470 117 K N 2.553 122.962 120.400 0.014 0.000 2.355 117 K HA 0.336 4.656 4.320 -0.000 0.000 0.270 117 K C -1.026 175.596 176.600 0.037 0.000 1.003 117 K CA 0.316 56.651 56.287 0.080 0.000 0.957 117 K CB 0.601 33.122 32.500 0.035 0.000 0.939 117 K HN 0.182 nan 8.250 nan 0.000 0.482 118 F N 1.315 121.267 119.950 0.005 0.000 2.507 118 F HA 0.339 4.866 4.527 -0.000 0.000 0.325 118 F C -0.064 175.742 175.800 0.011 0.000 1.116 118 F CA -0.767 57.238 58.000 0.009 0.000 0.930 118 F CB 1.807 40.814 39.000 0.012 0.000 1.146 118 F HN 0.205 nan 8.300 nan 0.000 0.447 119 K N 3.770 124.268 120.400 0.164 0.000 2.701 119 K HA 0.404 4.724 4.320 -0.000 0.000 0.212 119 K C -2.578 174.083 176.600 0.100 0.000 1.035 119 K CA -1.514 54.839 56.287 0.110 0.000 1.048 119 K CB 1.203 33.739 32.500 0.060 0.000 1.234 119 K HN 0.363 nan 8.250 nan 0.000 0.540 120 P HA 0.052 nan 4.420 nan 0.000 0.268 120 P C 0.234 177.579 177.300 0.074 0.000 1.204 120 P CA -0.048 63.117 63.100 0.108 0.000 0.768 120 P CB 1.220 32.989 31.700 0.114 0.000 0.842 121 A N 3.210 126.069 122.820 0.065 0.000 1.943 121 A HA 0.431 4.751 4.320 -0.000 0.000 0.213 121 A C 1.143 178.755 177.584 0.047 0.000 1.181 121 A CA 0.759 52.825 52.037 0.049 0.000 0.653 121 A CB -0.837 18.187 19.000 0.040 0.000 0.833 121 A HN 0.802 nan 8.150 nan 0.000 0.451 122 A N -1.378 121.477 122.820 0.057 0.000 3.044 122 A HA -0.112 4.208 4.320 -0.000 0.000 0.278 122 A C 1.203 178.811 177.584 0.039 0.000 1.407 122 A CA 1.134 53.203 52.037 0.055 0.000 0.743 122 A CB -2.909 16.120 19.000 0.048 0.000 1.040 122 A HN 0.975 nan 8.150 nan 0.000 0.491 123 T N -1.200 113.379 114.554 0.041 0.000 2.502 123 T HA -0.380 3.970 4.350 -0.000 0.000 0.238 123 T C 1.708 176.402 174.700 -0.010 0.000 1.324 123 T CA 2.852 64.965 62.100 0.021 0.000 1.111 123 T CB -0.468 68.418 68.868 0.031 0.000 0.835 123 T HN 1.487 nan 8.240 nan 0.000 0.449 124 V N -1.236 118.666 119.914 -0.020 0.000 3.411 124 V HA 0.722 4.842 4.120 -0.000 0.000 0.287 124 V C 1.396 177.480 176.094 -0.018 0.000 1.543 124 V CA 0.321 62.584 62.300 -0.062 0.000 1.028 124 V CB -0.204 31.509 31.823 -0.183 0.000 0.840 124 V HN 0.841 nan 8.190 nan 0.000 0.435 125 A N -0.760 122.083 122.820 0.039 0.000 3.396 125 A HA -0.350 3.970 4.320 -0.000 0.000 0.267 125 A C 0.516 178.180 177.584 0.134 0.000 1.139 125 A CA 0.981 53.064 52.037 0.076 0.000 1.115 125 A CB -2.598 16.430 19.000 0.047 0.000 1.133 125 A HN 1.465 nan 8.150 nan 0.000 0.920 126 Y N 0.019 120.328 120.300 0.015 0.000 2.915 126 Y HA -0.116 4.435 4.550 0.000 0.000 0.172 126 Y C 0.887 176.793 175.900 0.009 0.000 1.611 126 Y CA 0.941 59.048 58.100 0.013 0.000 0.967 126 Y CB -1.009 37.462 38.460 0.018 0.000 1.533 126 Y HN 1.168 nan 8.280 nan 0.000 0.340 127 S N 2.938 118.713 115.700 0.126 0.000 2.550 127 S HA 0.014 4.484 4.470 -0.000 0.000 0.285 127 S C 0.714 175.420 174.600 0.176 0.000 1.326 127 S CA 0.701 58.977 58.200 0.128 0.000 1.037 127 S CB 0.447 63.676 63.200 0.048 0.000 0.838 127 S HN 0.987 nan 8.310 nan 0.000 0.519 128 S N 1.662 117.423 115.700 0.102 0.000 3.356 128 S HA -0.177 4.293 4.470 -0.000 0.000 0.376 128 S C 0.467 175.114 174.600 0.079 0.000 0.924 128 S CA 1.479 59.730 58.200 0.085 0.000 1.316 128 S CB -1.848 61.392 63.200 0.068 0.000 0.922 128 S HN 2.084 nan 8.310 nan 0.000 0.553 129 S N -0.745 114.989 115.700 0.057 0.000 3.391 129 S HA -0.196 4.274 4.470 -0.000 0.000 0.283 129 S C 0.479 175.036 174.600 -0.072 0.000 1.272 129 S CA 2.220 60.427 58.200 0.011 0.000 0.912 129 S CB -1.923 61.294 63.200 0.029 0.000 1.109 129 S HN 1.874 nan 8.310 nan 0.000 0.648 130 T N -2.240 112.215 114.554 -0.165 0.000 3.275 130 T HA 0.630 4.980 4.350 -0.000 0.000 0.298 130 T C 0.846 175.194 174.700 -0.586 0.000 0.988 130 T CA 0.362 62.171 62.100 -0.485 0.000 0.936 130 T CB 0.573 68.929 68.868 -0.852 0.000 1.159 130 T HN 0.945 nan 8.240 nan 0.000 0.519 131 G N 0.269 108.973 108.800 -0.160 0.000 3.211 131 G HA2 0.693 4.653 3.960 -0.000 0.000 0.167 131 G HA3 0.693 4.653 3.960 -0.000 0.000 0.167 131 G C 0.271 175.179 174.900 0.013 0.000 1.212 131 G CA -0.453 44.656 45.100 0.016 0.000 0.928 131 G HN 1.140 nan 8.290 nan 0.000 0.607 132 G N -1.485 107.341 108.800 0.043 0.000 3.138 132 G HA2 0.305 4.265 3.960 -0.000 0.000 0.685 132 G HA3 0.305 4.265 3.960 -0.000 0.000 0.685 132 G C 1.103 175.998 174.900 -0.007 0.000 0.995 132 G CA 0.507 45.613 45.100 0.011 0.000 0.849 132 G HN 1.840 nan 8.290 nan 0.000 0.537 133 A N 1.767 124.569 122.820 -0.030 0.000 1.971 133 A HA 0.121 4.441 4.320 -0.000 0.000 0.222 133 A C 1.579 179.116 177.584 -0.077 0.000 1.182 133 A CA 2.359 54.380 52.037 -0.027 0.000 0.649 133 A CB -0.049 18.876 19.000 -0.126 0.000 0.818 133 A HN 1.789 nan 8.150 nan 0.000 0.458 134 V N 1.403 121.203 119.914 -0.190 0.000 2.347 134 V HA 0.292 4.412 4.120 -0.000 0.000 0.280 134 V C -0.316 175.745 176.094 -0.055 0.000 1.021 134 V CA -0.783 61.445 62.300 -0.119 0.000 0.847 134 V CB 1.257 32.964 31.823 -0.193 0.000 0.990 134 V HN 0.547 nan 8.190 nan 0.000 0.444 135 N N 5.509 124.198 118.700 -0.019 0.000 2.372 135 N HA 0.562 5.302 4.740 -0.000 0.000 0.291 135 N C -1.327 174.174 175.510 -0.014 0.000 1.024 135 N CA -0.426 52.609 53.050 -0.024 0.000 0.873 135 N CB 1.869 40.333 38.487 -0.039 0.000 1.206 135 N HN 0.587 nan 8.380 nan 0.000 0.486 136 I N 2.279 122.841 120.570 -0.014 0.000 2.476 136 I HA 0.143 4.313 4.170 -0.000 0.000 0.281 136 I C -0.695 175.417 176.117 -0.008 0.000 1.040 136 I CA -0.742 60.554 61.300 -0.006 0.000 1.094 136 I CB 1.713 39.713 38.000 -0.001 0.000 1.219 136 I HN 0.344 nan 8.210 nan 0.000 0.450 137 D N 7.996 128.390 120.400 -0.010 0.000 2.329 137 D HA 0.356 4.996 4.640 -0.000 0.000 0.232 137 D C -0.173 176.124 176.300 -0.005 0.000 1.088 137 D CA -0.262 53.732 54.000 -0.010 0.000 0.835 137 D CB 1.527 42.316 40.800 -0.018 0.000 1.078 137 D HN 0.471 nan 8.370 nan 0.000 0.495 138 L N 2.648 123.870 121.223 -0.002 0.000 3.154 138 L HA 0.201 4.541 4.340 -0.000 0.000 0.266 138 L C 1.234 178.103 176.870 -0.001 0.000 1.300 138 L CA -0.341 54.500 54.840 0.001 0.000 1.028 138 L CB 0.322 42.385 42.059 0.005 0.000 1.412 138 L HN 0.138 nan 8.230 nan 0.000 0.564 139 S N -1.068 114.630 115.700 -0.005 0.000 2.603 139 S HA -0.015 4.455 4.470 -0.000 0.000 0.220 139 S C 1.400 175.996 174.600 -0.006 0.000 0.967 139 S CA 0.469 58.664 58.200 -0.007 0.000 0.920 139 S CB 0.235 63.429 63.200 -0.010 0.000 0.773 139 S HN 0.425 nan 8.310 nan 0.000 0.529 140 S N 0.758 116.456 115.700 -0.004 0.000 3.031 140 S HA 0.335 4.805 4.470 -0.000 0.000 0.253 140 S C -0.193 174.407 174.600 -0.001 0.000 0.996 140 S CA -0.340 57.858 58.200 -0.003 0.000 1.098 140 S CB 0.489 63.687 63.200 -0.003 0.000 1.042 140 S HN 0.347 nan 8.310 nan 0.000 0.593 141 T N 0.053 114.607 114.554 0.000 0.000 2.883 141 T HA 0.500 4.850 4.350 -0.000 0.000 0.301 141 T C -0.096 174.605 174.700 0.003 0.000 1.158 141 T CA -0.554 61.547 62.100 0.002 0.000 1.007 141 T CB 1.885 70.756 68.868 0.004 0.000 1.186 141 T HN 0.182 nan 8.240 nan 0.000 0.499 142 R N 0.839 121.341 120.500 0.003 0.000 2.397 142 R HA 0.381 4.721 4.340 -0.000 0.000 0.241 142 R C 0.975 177.278 176.300 0.005 0.000 0.914 142 R CA -0.005 56.097 56.100 0.003 0.000 1.071 142 R CB 0.138 30.439 30.300 0.002 0.000 1.116 142 R HN 0.679 nan 8.270 nan 0.000 0.524 143 G N -0.306 108.498 108.800 0.007 0.000 2.568 143 G HA2 0.560 4.520 3.960 -0.000 0.000 0.293 143 G HA3 0.560 4.520 3.960 -0.000 0.000 0.293 143 G C -0.698 174.209 174.900 0.012 0.000 1.347 143 G CA -0.391 44.714 45.100 0.009 0.000 1.039 143 G HN 0.249 nan 8.290 nan 0.000 0.523 144 A N -1.316 121.513 122.820 0.015 0.000 2.313 144 A HA 0.611 4.931 4.320 -0.000 0.000 0.261 144 A C 1.467 179.063 177.584 0.021 0.000 1.090 144 A CA 0.521 52.570 52.037 0.020 0.000 0.807 144 A CB 0.554 19.569 19.000 0.024 0.000 1.055 144 A HN 1.157 nan 8.150 nan 0.000 0.492 145 G N -0.926 107.887 108.800 0.021 0.000 2.518 145 G HA2 0.325 4.285 3.960 -0.000 0.000 0.213 145 G HA3 0.325 4.285 3.960 -0.000 0.000 0.213 145 G C -0.031 174.882 174.900 0.022 0.000 1.226 145 G CA 1.050 46.161 45.100 0.019 0.000 0.822 145 G HN 0.902 nan 8.290 nan 0.000 0.546 146 V N 1.540 121.469 119.914 0.024 0.000 2.385 146 V HA 0.366 4.486 4.120 -0.000 0.000 0.277 146 V C -0.664 175.458 176.094 0.047 0.000 1.012 146 V CA -0.695 61.621 62.300 0.028 0.000 0.832 146 V CB 1.632 33.462 31.823 0.012 0.000 1.028 146 V HN 0.112 nan 8.190 nan 0.000 0.436 147 V N 5.326 125.285 119.914 0.076 0.000 2.385 147 V HA 0.460 4.580 4.120 -0.000 0.000 0.269 147 V C -0.002 176.182 176.094 0.150 0.000 1.043 147 V CA -0.409 61.974 62.300 0.137 0.000 0.906 147 V CB 1.514 33.449 31.823 0.185 0.000 0.995 147 V HN 0.558 nan 8.190 nan 0.000 0.467 148 V N 7.034 127.028 119.914 0.133 0.000 2.443 148 V HA 0.632 4.752 4.120 -0.000 0.000 0.293 148 V C -0.722 175.420 176.094 0.080 0.000 1.021 148 V CA -0.635 61.673 62.300 0.012 0.000 0.848 148 V CB 1.046 32.864 31.823 -0.009 0.000 0.998 148 V HN 0.885 nan 8.190 nan 0.000 0.424 149 Y N 1.825 122.125 120.300 0.000 0.000 2.644 149 Y HA 0.900 5.449 4.550 -0.001 0.000 0.338 149 Y C -0.396 175.505 175.900 0.001 0.000 1.119 149 Y CA -1.497 56.602 58.100 -0.000 0.000 1.060 149 Y CB 1.933 40.393 38.460 -0.001 0.000 1.294 149 Y HN 0.476 nan 8.280 nan 0.000 0.472 150 S N -0.209 115.554 115.700 0.106 0.000 2.543 150 S HA 0.404 4.874 4.470 -0.000 0.000 0.271 150 S C -1.519 173.152 174.600 0.119 0.000 1.148 150 S CA -0.658 57.566 58.200 0.040 0.000 0.914 150 S CB 1.263 64.458 63.200 -0.010 0.000 1.096 150 S HN 0.789 nan 8.310 nan 0.000 0.471 151 D N 2.415 122.880 120.400 0.110 0.000 2.538 151 D HA 0.157 4.797 4.640 -0.000 0.000 0.231 151 D C -0.054 176.275 176.300 0.048 0.000 1.229 151 D CA -0.248 53.802 54.000 0.083 0.000 0.828 151 D CB 0.269 41.126 40.800 0.094 0.000 1.035 151 D HN 0.398 nan 8.370 nan 0.000 0.495 152 N N 1.329 120.050 118.700 0.034 0.000 2.354 152 N HA -0.004 4.736 4.740 -0.000 0.000 0.246 152 N C 0.805 176.328 175.510 0.020 0.000 1.285 152 N CA 0.352 53.414 53.050 0.021 0.000 0.925 152 N CB 1.056 39.548 38.487 0.009 0.000 1.174 152 N HN -0.019 nan 8.380 nan 0.000 0.478 153 D N -1.109 119.300 120.400 0.016 0.000 2.324 153 D HA 0.016 4.656 4.640 -0.000 0.000 0.212 153 D C 0.035 176.344 176.300 0.016 0.000 0.984 153 D CA 0.896 54.907 54.000 0.017 0.000 0.885 153 D CB 0.340 41.149 40.800 0.015 0.000 0.996 153 D HN 0.605 nan 8.370 nan 0.000 0.505 154 T N -1.922 112.639 114.554 0.012 0.000 2.900 154 T HA 0.567 4.917 4.350 -0.000 0.000 0.303 154 T C -0.670 174.034 174.700 0.007 0.000 1.142 154 T CA -0.784 61.322 62.100 0.011 0.000 1.007 154 T CB 2.923 71.797 68.868 0.010 0.000 1.156 154 T HN -0.105 nan 8.240 nan 0.000 0.490 155 S N -0.960 114.743 115.700 0.005 0.000 2.638 155 S HA 0.522 4.992 4.470 -0.000 0.000 0.274 155 S C -0.693 173.907 174.600 0.001 0.000 1.157 155 S CA -0.601 57.600 58.200 0.001 0.000 0.826 155 S CB 1.985 65.184 63.200 -0.001 0.000 1.139 155 S HN 0.758 nan 8.310 nan 0.000 0.474 156 D N 0.506 120.904 120.400 -0.002 0.000 2.389 156 D HA 0.304 4.944 4.640 -0.000 0.000 0.206 156 D C 0.504 176.803 176.300 -0.003 0.000 1.055 156 D CA 0.529 54.528 54.000 -0.002 0.000 0.856 156 D CB 0.933 41.732 40.800 -0.002 0.000 0.957 156 D HN 0.583 nan 8.370 nan 0.000 0.509 157 G N 0.846 109.643 108.800 -0.005 0.000 2.725 157 G HA2 0.547 4.507 3.960 -0.000 0.000 0.288 157 G HA3 0.547 4.507 3.960 -0.000 0.000 0.288 157 G C -2.707 172.189 174.900 -0.007 0.000 1.399 157 G CA -0.854 44.243 45.100 -0.006 0.000 0.859 157 G HN -0.198 nan 8.290 nan 0.000 0.479 158 P HA 0.411 nan 4.420 nan 0.000 0.284 158 P C 0.221 177.513 177.300 -0.013 0.000 1.292 158 P CA -0.587 62.509 63.100 -0.007 0.000 0.800 158 P CB 1.678 33.375 31.700 -0.005 0.000 1.188 159 L N -1.230 119.986 121.223 -0.011 0.000 2.127 159 L HA 0.282 4.622 4.340 -0.000 0.000 0.203 159 L C 1.529 178.387 176.870 -0.019 0.000 1.080 159 L CA 1.456 56.285 54.840 -0.019 0.000 0.768 159 L CB -0.843 41.209 42.059 -0.011 0.000 0.924 159 L HN 0.474 nan 8.230 nan 0.000 0.444 160 M N -0.753 118.840 119.600 -0.013 0.000 2.393 160 M HA 0.484 4.964 4.480 -0.000 0.000 0.299 160 M C -0.970 175.322 176.300 -0.013 0.000 1.103 160 M CA -0.335 54.956 55.300 -0.014 0.000 0.910 160 M CB 2.015 34.608 32.600 -0.012 0.000 1.659 160 M HN 0.048 nan 8.290 nan 0.000 0.445 161 S N 5.772 121.462 115.700 -0.016 0.000 2.541 161 S HA 0.828 5.298 4.470 -0.000 0.000 0.280 161 S C -1.479 173.106 174.600 -0.024 0.000 1.112 161 S CA -0.809 57.381 58.200 -0.017 0.000 0.925 161 S CB 1.506 64.695 63.200 -0.017 0.000 1.067 161 S HN 0.788 nan 8.310 nan 0.000 0.479 162 L N 2.831 124.039 121.223 -0.025 0.000 2.386 162 L HA 0.756 5.096 4.340 -0.000 0.000 0.271 162 L C -0.071 176.768 176.870 -0.052 0.000 0.993 162 L CA -0.816 54.002 54.840 -0.036 0.000 0.819 162 L CB 1.986 44.032 42.059 -0.022 0.000 1.294 162 L HN 0.814 nan 8.230 nan 0.000 0.414 163 R N 1.313 121.762 120.500 -0.084 0.000 2.566 163 R HA 0.645 4.985 4.340 -0.000 0.000 0.271 163 R C -1.560 174.627 176.300 -0.189 0.000 1.071 163 R CA -0.331 55.706 56.100 -0.105 0.000 0.915 163 R CB 2.452 32.707 30.300 -0.074 0.000 1.228 163 R HN 0.790 nan 8.270 nan 0.000 0.449 164 T N 0.079 114.496 114.554 -0.228 0.000 2.841 164 T HA 0.413 4.763 4.350 -0.000 0.000 0.285 164 T C 0.681 175.250 174.700 -0.218 0.000 0.991 164 T CA -0.548 61.316 62.100 -0.395 0.000 0.966 164 T CB 1.825 70.301 68.868 -0.652 0.000 0.962 164 T HN 0.645 nan 8.240 nan 0.000 0.438 165 G N 2.066 110.760 108.800 -0.177 0.000 2.939 165 G HA2 0.194 4.154 3.960 -0.000 0.000 0.210 165 G HA3 0.194 4.154 3.960 -0.000 0.000 0.210 165 G C 0.307 175.192 174.900 -0.025 0.000 1.160 165 G CA -0.190 44.864 45.100 -0.077 0.000 0.770 165 G HN 0.538 nan 8.290 nan 0.000 0.543 166 K N 0.989 121.391 120.400 0.003 0.000 2.274 166 K HA 0.319 4.639 4.320 -0.000 0.000 0.262 166 K C 0.429 177.095 176.600 0.110 0.000 0.961 166 K CA -0.508 55.820 56.287 0.067 0.000 0.833 166 K CB 2.067 34.630 32.500 0.105 0.000 1.102 166 K HN 0.172 nan 8.250 nan 0.000 0.436 167 E N 0.466 120.711 120.200 0.075 0.000 2.515 167 E HA -0.115 4.235 4.350 -0.000 0.000 0.201 167 E C 0.703 177.351 176.600 0.081 0.000 1.071 167 E CA 1.095 57.538 56.400 0.072 0.000 0.880 167 E CB 0.085 29.810 29.700 0.042 0.000 0.828 167 E HN 0.657 nan 8.360 nan 0.000 0.540 168 T N -1.935 112.676 114.554 0.096 0.000 3.022 168 T HA 0.023 4.373 4.350 -0.000 0.000 0.250 168 T C 0.481 175.222 174.700 0.068 0.000 1.060 168 T CA -0.561 61.576 62.100 0.062 0.000 1.013 168 T CB -0.268 68.625 68.868 0.042 0.000 0.982 168 T HN -0.006 nan 8.240 nan 0.000 0.508 169 F N 5.126 125.076 119.950 -0.000 0.000 2.635 169 F HA 0.166 4.693 4.527 -0.000 0.000 0.379 169 F C 1.024 176.822 175.800 -0.003 0.000 1.094 169 F CA -0.334 57.666 58.000 -0.000 0.000 1.300 169 F CB 0.585 39.587 39.000 0.002 0.000 1.035 169 F HN 0.298 nan 8.300 nan 0.000 0.581 170 N N 3.586 121.796 118.700 -0.817 0.000 2.291 170 N HA 0.073 4.813 4.740 -0.000 0.000 0.244 170 N C -0.775 174.480 175.510 -0.426 0.000 1.216 170 N CA -0.224 52.566 53.050 -0.433 0.000 0.879 170 N CB 0.216 38.529 38.487 -0.290 0.000 1.167 170 N HN 0.505 nan 8.380 nan 0.000 0.515 171 Q N 0.084 119.540 119.800 -0.574 0.000 2.359 171 Q HA 0.429 4.769 4.340 -0.000 0.000 0.275 171 Q C -0.328 175.765 176.000 0.154 0.000 1.082 171 Q CA -0.598 55.114 55.803 -0.150 0.000 0.849 171 Q CB 1.965 30.642 28.738 -0.101 0.000 1.377 171 Q HN 0.025 nan 8.270 nan 0.000 0.452 172 S N 0.106 115.882 115.700 0.127 0.000 2.596 172 S HA 0.260 4.730 4.470 -0.000 0.000 0.260 172 S C 0.903 175.630 174.600 0.213 0.000 1.336 172 S CA 0.361 58.666 58.200 0.174 0.000 0.993 172 S CB 0.792 64.095 63.200 0.171 0.000 0.923 172 S HN 0.714 nan 8.310 nan 0.000 0.567 173 A N 0.515 123.427 122.820 0.154 0.000 1.911 173 A HA 0.305 4.625 4.320 -0.000 0.000 0.212 173 A C 0.355 177.997 177.584 0.096 0.000 1.189 173 A CA 0.661 52.758 52.037 0.100 0.000 0.639 173 A CB -0.108 18.922 19.000 0.048 0.000 0.839 173 A HN 0.513 nan 8.150 nan 0.000 0.449 174 L N -0.785 120.502 121.223 0.107 0.000 2.376 174 L HA 0.679 5.019 4.340 -0.000 0.000 0.275 174 L C -1.452 175.517 176.870 0.165 0.000 0.987 174 L CA -0.759 54.142 54.840 0.101 0.000 0.828 174 L CB 1.561 43.649 42.059 0.048 0.000 1.249 174 L HN 0.199 nan 8.230 nan 0.000 0.409 175 F N 5.896 125.867 119.950 0.034 0.000 2.458 175 F HA 0.744 5.271 4.527 0.000 0.000 0.336 175 F C -1.008 174.815 175.800 0.037 0.000 1.114 175 F CA -0.784 57.237 58.000 0.035 0.000 0.987 175 F CB 1.672 40.694 39.000 0.037 0.000 1.130 175 F HN 0.167 nan 8.300 nan 0.000 0.458 176 V N 5.712 125.095 119.914 -0.886 0.000 2.357 176 V HA 0.213 4.333 4.120 -0.000 0.000 0.281 176 V C -1.019 174.570 176.094 -0.841 0.000 1.015 176 V CA -0.729 61.173 62.300 -0.664 0.000 0.827 176 V CB 1.133 32.795 31.823 -0.268 0.000 1.018 176 V HN 0.642 nan 8.190 nan 0.000 0.432 177 D N 3.692 123.602 120.400 -0.817 0.000 2.428 177 D HA 0.263 4.903 4.640 -0.000 0.000 0.221 177 D C -1.055 175.206 176.300 -0.065 0.000 1.123 177 D CA -0.057 53.736 54.000 -0.345 0.000 0.869 177 D CB 0.726 41.489 40.800 -0.061 0.000 1.032 177 D HN 0.491 nan 8.370 nan 0.000 0.506 178 Y N 2.672 122.891 120.300 -0.135 0.000 2.393 178 Y HA 0.478 5.028 4.550 -0.000 0.000 0.341 178 Y C -0.897 174.978 175.900 -0.042 0.000 0.988 178 Y CA -0.794 57.256 58.100 -0.084 0.000 1.078 178 Y CB 1.262 39.669 38.460 -0.088 0.000 1.203 178 Y HN 0.092 nan 8.280 nan 0.000 0.453 179 K N 4.061 123.928 120.400 -0.888 0.000 2.443 179 K HA 0.768 5.088 4.320 -0.000 0.000 0.252 179 K C -0.809 175.161 176.600 -1.050 0.000 0.933 179 K CA -0.531 55.346 56.287 -0.683 0.000 0.792 179 K CB 2.039 34.345 32.500 -0.325 0.000 1.185 179 K HN 0.978 nan 8.250 nan 0.000 0.425 180 G N -0.437 107.988 108.800 -0.624 0.000 2.336 180 G HA2 0.057 4.017 3.960 -0.000 0.000 0.286 180 G HA3 0.057 4.017 3.960 -0.000 0.000 0.286 180 G C -0.019 174.889 174.900 0.013 0.000 1.269 180 G CA -0.163 44.757 45.100 -0.300 0.000 0.873 180 G HN 0.432 nan 8.290 nan 0.000 0.494 181 T N -3.004 111.607 114.554 0.095 0.000 3.010 181 T HA 0.445 4.795 4.350 -0.000 0.000 0.257 181 T C 0.960 175.723 174.700 0.106 0.000 1.020 181 T CA 1.360 63.511 62.100 0.084 0.000 0.938 181 T CB 0.626 69.519 68.868 0.041 0.000 1.049 181 T HN 0.838 nan 8.240 nan 0.000 0.522 182 T N 1.398 116.049 114.554 0.161 0.000 2.919 182 T HA 0.381 4.731 4.350 -0.000 0.000 0.282 182 T C -0.502 174.226 174.700 0.047 0.000 1.020 182 T CA -0.851 61.303 62.100 0.090 0.000 0.994 182 T CB 0.822 69.728 68.868 0.062 0.000 1.180 182 T HN 0.137 nan 8.240 nan 0.000 0.566 183 N N 1.048 119.703 118.700 -0.074 0.000 2.407 183 N HA 0.100 4.840 4.740 -0.000 0.000 0.250 183 N C 1.036 176.244 175.510 -0.504 0.000 1.236 183 N CA 0.391 53.324 53.050 -0.194 0.000 0.879 183 N CB 1.188 39.592 38.487 -0.140 0.000 1.088 183 N HN 0.708 nan 8.380 nan 0.000 0.450 184 A N 2.944 125.357 122.820 -0.678 0.000 1.872 184 A HA 0.013 4.333 4.320 -0.000 0.000 0.214 184 A C 0.816 178.050 177.584 -0.582 0.000 1.187 184 A CA 1.097 52.441 52.037 -1.155 0.000 0.614 184 A CB 0.264 18.867 19.000 -0.662 0.000 0.826 184 A HN 0.437 nan 8.150 nan 0.000 0.442 185 V N 0.496 120.215 119.914 -0.326 0.000 2.588 185 V HA 0.449 4.569 4.120 -0.000 0.000 0.304 185 V C -1.308 174.703 176.094 -0.138 0.000 1.042 185 V CA -0.757 61.428 62.300 -0.191 0.000 0.877 185 V CB 1.640 33.384 31.823 -0.132 0.000 0.996 185 V HN 0.500 nan 8.190 nan 0.000 0.425 186 N N 4.229 122.866 118.700 -0.105 0.000 2.410 186 N HA 0.609 5.349 4.740 -0.000 0.000 0.287 186 N C -1.359 174.122 175.510 -0.049 0.000 1.044 186 N CA -0.362 52.644 53.050 -0.073 0.000 0.881 186 N CB 1.435 39.880 38.487 -0.069 0.000 1.405 186 N HN 0.590 nan 8.380 nan 0.000 0.490 187 I N 2.016 122.563 120.570 -0.038 0.000 2.382 187 I HA 0.640 4.810 4.170 -0.000 0.000 0.286 187 I C -0.336 175.768 176.117 -0.022 0.000 1.002 187 I CA -0.919 60.366 61.300 -0.025 0.000 1.135 187 I CB 1.820 39.808 38.000 -0.020 0.000 1.288 187 I HN 0.531 nan 8.210 nan 0.000 0.448 188 A N 7.504 130.313 122.820 -0.019 0.000 2.330 188 A HA 0.778 5.098 4.320 -0.000 0.000 0.313 188 A C -0.752 176.823 177.584 -0.014 0.000 1.124 188 A CA -0.556 51.470 52.037 -0.018 0.000 0.774 188 A CB 1.468 20.456 19.000 -0.020 0.000 1.198 188 A HN 0.782 nan 8.150 nan 0.000 0.465 189 M N 3.021 122.613 119.600 -0.014 0.000 2.300 189 M HA 0.479 4.959 4.480 -0.000 0.000 0.348 189 M C -0.458 175.830 176.300 -0.019 0.000 1.151 189 M CA -0.579 54.712 55.300 -0.014 0.000 1.046 189 M CB 0.933 33.525 32.600 -0.013 0.000 1.647 189 M HN 0.680 nan 8.290 nan 0.000 0.451 190 R N 3.287 123.776 120.500 -0.018 0.000 2.407 190 R HA 0.204 4.544 4.340 -0.000 0.000 0.303 190 R C -0.594 175.691 176.300 -0.024 0.000 0.981 190 R CA -0.639 55.449 56.100 -0.021 0.000 0.905 190 R CB 1.206 31.495 30.300 -0.018 0.000 1.099 190 R HN 0.738 nan 8.270 nan 0.000 0.459 191 Q N 4.201 123.984 119.800 -0.029 0.000 2.362 191 Q HA -0.001 4.339 4.340 -0.000 0.000 0.305 191 Q C -1.912 174.070 176.000 -0.029 0.000 1.120 191 Q CA -0.559 55.224 55.803 -0.033 0.000 1.011 191 Q CB 0.110 28.826 28.738 -0.036 0.000 1.048 191 Q HN 0.223 nan 8.270 nan 0.000 0.386 192 P HA 0.118 nan 4.420 nan 0.000 0.274 192 P C 0.059 177.345 177.300 -0.023 0.000 1.237 192 P CA -0.422 62.662 63.100 -0.025 0.000 0.793 192 P CB 0.782 32.463 31.700 -0.031 0.000 0.977 193 T N -0.615 113.931 114.554 -0.014 0.000 3.055 193 T HA -0.012 4.338 4.350 -0.000 0.000 0.265 193 T C 0.888 175.585 174.700 -0.004 0.000 1.111 193 T CA 1.471 63.566 62.100 -0.008 0.000 1.118 193 T CB -0.441 68.425 68.868 -0.003 0.000 0.909 193 T HN 0.612 nan 8.240 nan 0.000 0.501 194 T N -0.786 113.765 114.554 -0.006 0.000 3.231 194 T HA 0.334 4.684 4.350 -0.000 0.000 0.292 194 T C -2.158 172.535 174.700 -0.012 0.000 1.001 194 T CA -0.899 61.204 62.100 0.005 0.000 0.920 194 T CB -0.189 68.689 68.868 0.017 0.000 1.140 194 T HN 0.122 nan 8.240 nan 0.000 0.525 195 P HA 0.063 nan 4.420 nan 0.000 0.274 195 P C -0.061 177.115 177.300 -0.206 0.000 1.209 195 P CA 0.346 63.363 63.100 -0.138 0.000 0.790 195 P CB 0.329 31.915 31.700 -0.189 0.000 0.834 196 N N -0.995 117.567 118.700 -0.231 0.000 2.545 196 N HA 0.440 5.180 4.740 -0.000 0.000 0.289 196 N C -0.572 174.693 175.510 -0.409 0.000 1.279 196 N CA -0.688 52.256 53.050 -0.177 0.000 0.824 196 N CB 0.415 38.915 38.487 0.022 0.000 1.395 196 N HN 0.179 nan 8.380 nan 0.000 0.526 197 F N -1.011 118.946 119.950 0.012 0.000 2.678 197 F HA 0.321 4.848 4.527 -0.000 0.000 0.305 197 F C 1.051 176.857 175.800 0.010 0.000 1.090 197 F CA -0.504 57.502 58.000 0.011 0.000 1.272 197 F CB 0.067 39.072 39.000 0.008 0.000 1.060 197 F HN 0.523 nan 8.300 nan 0.000 0.576 198 S N -1.024 114.752 115.700 0.126 0.000 2.713 198 S HA 0.658 5.128 4.470 -0.000 0.000 0.277 198 S C 0.198 174.818 174.600 0.035 0.000 1.168 198 S CA -0.627 57.620 58.200 0.078 0.000 0.994 198 S CB 1.498 64.740 63.200 0.070 0.000 1.054 198 S HN -0.016 nan 8.310 nan 0.000 0.555 199 S N -0.782 114.936 115.700 0.029 0.000 2.766 199 S HA 0.755 5.225 4.470 -0.000 0.000 0.307 199 S C 1.187 175.794 174.600 0.012 0.000 1.121 199 S CA -0.381 57.830 58.200 0.018 0.000 0.980 199 S CB 1.250 64.462 63.200 0.021 0.000 1.159 199 S HN 0.984 nan 8.310 nan 0.000 0.546 200 A N -0.093 122.731 122.820 0.007 0.000 1.878 200 A HA 0.299 4.619 4.320 -0.000 0.000 0.213 200 A C 0.417 178.003 177.584 0.004 0.000 1.192 200 A CA 1.025 53.064 52.037 0.003 0.000 0.619 200 A CB -0.314 18.685 19.000 -0.001 0.000 0.837 200 A HN 0.494 nan 8.150 nan 0.000 0.446 201 L N 0.809 122.035 121.223 0.006 0.000 2.343 201 L HA 0.457 4.797 4.340 -0.000 0.000 0.278 201 L C -0.930 175.946 176.870 0.011 0.000 0.996 201 L CA -0.601 54.243 54.840 0.006 0.000 0.831 201 L CB 1.304 43.364 42.059 0.003 0.000 1.232 201 L HN 0.346 nan 8.230 nan 0.000 0.413 202 N N 5.987 124.694 118.700 0.012 0.000 2.392 202 N HA 0.482 5.222 4.740 -0.000 0.000 0.283 202 N C -1.474 174.045 175.510 0.014 0.000 1.003 202 N CA -0.356 52.703 53.050 0.015 0.000 0.892 202 N CB 1.533 40.031 38.487 0.018 0.000 1.193 202 N HN 0.674 nan 8.380 nan 0.000 0.487 203 I N 1.850 122.428 120.570 0.014 0.000 2.433 203 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 203 I C -0.456 175.669 176.117 0.014 0.000 1.001 203 I CA -0.430 60.878 61.300 0.014 0.000 1.119 203 I CB 2.211 40.220 38.000 0.015 0.000 1.289 203 I HN 0.387 nan 8.210 nan 0.000 0.438 204 T N 2.903 117.465 114.554 0.013 0.000 2.937 204 T HA 0.396 4.746 4.350 -0.000 0.000 0.297 204 T C -0.651 174.056 174.700 0.012 0.000 0.991 204 T CA -0.734 61.373 62.100 0.012 0.000 0.990 204 T CB 1.514 70.388 68.868 0.010 0.000 0.991 204 T HN 0.497 nan 8.240 nan 0.000 0.440 205 S N 1.366 117.072 115.700 0.011 0.000 2.502 205 S HA 0.660 5.130 4.470 -0.000 0.000 0.304 205 S C 1.103 175.708 174.600 0.009 0.000 1.097 205 S CA -0.373 57.834 58.200 0.011 0.000 1.045 205 S CB 1.215 64.422 63.200 0.012 0.000 1.019 205 S HN 0.879 nan 8.310 nan 0.000 0.481 206 G N 2.865 111.670 108.800 0.009 0.000 2.887 206 G HA2 0.047 4.007 3.960 -0.000 0.000 0.211 206 G HA3 0.047 4.007 3.960 -0.000 0.000 0.211 206 G C 0.474 175.378 174.900 0.007 0.000 1.152 206 G CA -0.328 44.776 45.100 0.007 0.000 0.769 206 G HN 0.678 nan 8.290 nan 0.000 0.541 207 N N 1.761 120.466 118.700 0.009 0.000 2.406 207 N HA 0.040 4.780 4.740 -0.000 0.000 0.265 207 N C 1.369 176.881 175.510 0.004 0.000 1.203 207 N CA -0.038 53.017 53.050 0.008 0.000 0.945 207 N CB 0.595 39.089 38.487 0.012 0.000 1.165 207 N HN 0.548 nan 8.380 nan 0.000 0.485 208 E N 1.616 121.817 120.200 0.002 0.000 2.511 208 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 208 E C -0.034 176.563 176.600 -0.005 0.000 1.066 208 E CA 0.448 56.846 56.400 -0.002 0.000 0.871 208 E CB -0.095 29.603 29.700 -0.003 0.000 0.863 208 E HN 0.462 nan 8.360 nan 0.000 0.520 209 N N 0.101 118.800 118.700 -0.002 0.000 2.200 209 N HA 0.222 4.962 4.740 -0.000 0.000 0.224 209 N C -0.921 174.587 175.510 -0.003 0.000 1.179 209 N CA 0.212 53.260 53.050 -0.004 0.000 0.877 209 N CB 1.831 40.317 38.487 -0.002 0.000 1.072 209 N HN 0.244 nan 8.380 nan 0.000 0.519 210 G N -1.006 107.794 108.800 -0.001 0.000 2.728 210 G HA2 0.226 4.186 3.960 -0.000 0.000 0.294 210 G HA3 0.226 4.186 3.960 -0.000 0.000 0.294 210 G C -0.838 174.064 174.900 0.003 0.000 1.398 210 G CA -0.496 44.605 45.100 0.001 0.000 1.183 210 G HN -0.013 nan 8.290 nan 0.000 0.578 211 S N 0.503 116.203 115.700 0.001 0.000 2.573 211 S HA 0.262 4.732 4.470 -0.000 0.000 0.297 211 S C 1.856 176.462 174.600 0.011 0.000 1.280 211 S CA 0.387 58.590 58.200 0.004 0.000 1.061 211 S CB 1.186 64.388 63.200 0.005 0.000 0.812 211 S HN 1.287 nan 8.310 nan 0.000 0.500 212 A N 3.746 126.572 122.820 0.011 0.000 1.902 212 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 212 A C 0.921 178.516 177.584 0.018 0.000 1.181 212 A CA 1.145 53.191 52.037 0.014 0.000 0.623 212 A CB -0.130 18.878 19.000 0.013 0.000 0.818 212 A HN 0.779 nan 8.150 nan 0.000 0.443 213 M N -0.263 119.348 119.600 0.018 0.000 2.263 213 M HA 0.410 4.890 4.480 -0.000 0.000 0.295 213 M C -1.194 175.119 176.300 0.021 0.000 1.028 213 M CA -0.359 54.953 55.300 0.021 0.000 0.921 213 M CB 1.810 34.421 32.600 0.019 0.000 1.601 213 M HN 0.374 nan 8.290 nan 0.000 0.440 214 Q N 4.056 123.871 119.800 0.025 0.000 2.309 214 Q HA 0.720 5.059 4.340 -0.000 0.000 0.264 214 Q C -2.100 173.917 176.000 0.029 0.000 1.008 214 Q CA -0.932 54.886 55.803 0.026 0.000 0.853 214 Q CB 2.255 31.008 28.738 0.025 0.000 1.314 214 Q HN 0.793 nan 8.270 nan 0.000 0.448 215 L N 3.383 124.623 121.223 0.029 0.000 2.528 215 L HA 0.577 4.917 4.340 -0.000 0.000 0.267 215 L C -1.972 174.916 176.870 0.030 0.000 0.961 215 L CA -0.229 54.628 54.840 0.029 0.000 0.866 215 L CB 1.928 44.002 42.059 0.025 0.000 1.248 215 L HN 0.732 nan 8.230 nan 0.000 0.404 216 R N 3.272 123.791 120.500 0.032 0.000 2.621 216 R HA 0.936 5.276 4.340 -0.000 0.000 0.292 216 R C -1.034 175.284 176.300 0.031 0.000 0.969 216 R CA -0.212 55.907 56.100 0.032 0.000 0.887 216 R CB 2.134 32.454 30.300 0.033 0.000 1.180 216 R HN 0.962 nan 8.270 nan 0.000 0.450 217 G N 0.088 108.905 108.800 0.029 0.000 2.684 217 G HA2 0.334 4.294 3.960 -0.000 0.000 0.290 217 G HA3 0.334 4.294 3.960 -0.000 0.000 0.290 217 G C -1.191 173.724 174.900 0.025 0.000 1.425 217 G CA -0.653 44.464 45.100 0.027 0.000 0.822 217 G HN 0.511 nan 8.290 nan 0.000 0.482 218 S N -0.073 115.641 115.700 0.023 0.000 2.422 218 S HA 0.387 4.857 4.470 -0.000 0.000 0.226 218 S C -0.506 174.105 174.600 0.018 0.000 1.242 218 S CA -0.618 57.594 58.200 0.020 0.000 1.231 218 S CB 0.735 63.947 63.200 0.020 0.000 1.067 218 S HN 0.457 nan 8.310 nan 0.000 0.462 219 E N 2.340 122.550 120.200 0.018 0.000 2.414 219 E HA 0.136 4.486 4.350 -0.000 0.000 0.263 219 E C 1.074 177.681 176.600 0.012 0.000 1.000 219 E CA -0.113 56.297 56.400 0.015 0.000 0.914 219 E CB 0.769 30.478 29.700 0.016 0.000 0.948 219 E HN 0.528 nan 8.360 nan 0.000 0.444 220 K N 2.397 122.803 120.400 0.010 0.000 2.029 220 K HA 0.031 4.351 4.320 -0.000 0.000 0.205 220 K C 0.802 177.406 176.600 0.006 0.000 1.042 220 K CA 1.237 57.529 56.287 0.007 0.000 0.949 220 K CB 0.118 32.622 32.500 0.006 0.000 0.740 220 K HN 0.432 nan 8.250 nan 0.000 0.442 221 A N 1.162 123.986 122.820 0.007 0.000 2.589 221 A HA 0.388 4.708 4.320 -0.000 0.000 0.283 221 A C -0.160 177.429 177.584 0.008 0.000 1.187 221 A CA -0.562 51.479 52.037 0.006 0.000 0.957 221 A CB 0.298 19.301 19.000 0.004 0.000 1.175 221 A HN 0.205 nan 8.150 nan 0.000 0.532 222 L N -1.445 119.785 121.223 0.011 0.000 2.359 222 L HA 0.675 5.015 4.340 -0.000 0.000 0.256 222 L C 0.527 177.407 176.870 0.016 0.000 1.026 222 L CA -1.139 53.709 54.840 0.013 0.000 0.828 222 L CB 2.072 44.139 42.059 0.013 0.000 1.406 222 L HN 0.261 nan 8.230 nan 0.000 0.413 223 G N -0.671 108.140 108.800 0.018 0.000 2.448 223 G HA2 0.368 4.328 3.960 -0.000 0.000 0.285 223 G HA3 0.368 4.328 3.960 -0.000 0.000 0.285 223 G C 0.574 175.487 174.900 0.021 0.000 1.176 223 G CA -0.128 44.985 45.100 0.021 0.000 0.852 223 G HN 0.655 nan 8.290 nan 0.000 0.530 224 T N 0.351 114.918 114.554 0.023 0.000 2.788 224 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 224 T C 0.674 175.387 174.700 0.021 0.000 1.044 224 T CA 1.002 63.115 62.100 0.023 0.000 1.139 224 T CB -0.190 68.693 68.868 0.026 0.000 0.867 224 T HN 0.261 nan 8.240 nan 0.000 0.454 225 L N 1.278 122.515 121.223 0.023 0.000 2.349 225 L HA 0.697 5.037 4.340 -0.000 0.000 0.278 225 L C -0.886 175.997 176.870 0.022 0.000 0.996 225 L CA -1.103 53.750 54.840 0.021 0.000 0.825 225 L CB 1.622 43.696 42.059 0.024 0.000 1.243 225 L HN -0.250 nan 8.230 nan 0.000 0.412 226 K N 5.649 126.060 120.400 0.019 0.000 2.274 226 K HA 0.742 5.062 4.320 -0.000 0.000 0.262 226 K C -1.581 175.033 176.600 0.023 0.000 0.961 226 K CA -0.276 56.023 56.287 0.021 0.000 0.833 226 K CB 0.924 33.434 32.500 0.017 0.000 1.102 226 K HN 0.688 nan 8.250 nan 0.000 0.436 227 I N 3.305 123.892 120.570 0.029 0.000 2.545 227 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 227 I C -0.739 175.404 176.117 0.044 0.000 1.040 227 I CA -0.887 60.434 61.300 0.036 0.000 1.068 227 I CB 2.568 40.593 38.000 0.040 0.000 1.251 227 I HN 0.577 nan 8.210 nan 0.000 0.424 228 T N 2.932 117.514 114.554 0.047 0.000 2.841 228 T HA 0.270 4.620 4.350 -0.000 0.000 0.285 228 T C -0.739 174.009 174.700 0.081 0.000 0.991 228 T CA -0.511 61.620 62.100 0.051 0.000 0.966 228 T CB 1.065 69.946 68.868 0.021 0.000 0.962 228 T HN 0.485 nan 8.240 nan 0.000 0.438 229 H N 2.673 121.750 119.070 0.011 0.000 2.597 229 H HA 0.347 4.903 4.556 0.000 0.000 0.303 229 H C -0.508 174.828 175.328 0.014 0.000 1.057 229 H CA -0.345 55.710 56.048 0.012 0.000 1.261 229 H CB 0.931 30.702 29.762 0.015 0.000 1.397 229 H HN 0.716 nan 8.280 nan 0.000 0.461 230 E N 4.421 124.344 120.200 -0.461 0.000 2.259 230 E HA 0.016 4.366 4.350 -0.000 0.000 0.281 230 E C -0.178 176.050 176.600 -0.619 0.000 1.027 230 E CA -0.762 55.413 56.400 -0.376 0.000 0.838 230 E CB 0.561 30.134 29.700 -0.211 0.000 1.066 230 E HN 0.571 nan 8.360 nan 0.000 0.401 231 N N 5.821 124.346 118.700 -0.291 0.000 2.447 231 N HA 0.011 4.751 4.740 -0.000 0.000 0.263 231 N C -1.701 173.745 175.510 -0.107 0.000 1.226 231 N CA -1.600 51.393 53.050 -0.094 0.000 0.906 231 N CB 1.029 39.545 38.487 0.047 0.000 1.060 231 N HN 0.398 nan 8.380 nan 0.000 0.468 232 P HA -0.036 nan 4.420 nan 0.000 0.229 232 P C 0.089 177.263 177.300 -0.210 0.000 1.160 232 P CA 0.553 63.598 63.100 -0.092 0.000 0.777 232 P CB 0.248 31.956 31.700 0.012 0.000 0.814 233 S N -0.172 115.322 115.700 -0.344 0.000 2.759 233 S HA 0.420 4.890 4.470 -0.000 0.000 0.310 233 S C 0.982 175.433 174.600 -0.248 0.000 1.123 233 S CA -0.741 57.179 58.200 -0.468 0.000 0.959 233 S CB 0.928 63.459 63.200 -1.114 0.000 1.172 233 S HN -0.003 nan 8.310 nan 0.000 0.539 234 I N -1.135 119.316 120.570 -0.199 0.000 3.793 234 I HA 0.434 4.604 4.170 -0.000 0.000 0.315 234 I C 1.054 177.134 176.117 -0.061 0.000 1.275 234 I CA -0.420 60.820 61.300 -0.102 0.000 1.214 234 I CB -0.724 37.230 38.000 -0.076 0.000 1.018 234 I HN 0.604 nan 8.210 nan 0.000 0.439 235 G N 1.343 110.097 108.800 -0.075 0.000 2.404 235 G HA2 0.367 4.327 3.960 -0.000 0.000 0.289 235 G HA3 0.367 4.327 3.960 -0.000 0.000 0.289 235 G C 1.085 176.038 174.900 0.090 0.000 1.074 235 G CA 0.228 45.351 45.100 0.038 0.000 1.210 235 G HN 0.469 nan 8.290 nan 0.000 0.434 236 A N 2.430 125.286 122.820 0.060 0.000 1.986 236 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 236 A C 1.944 179.581 177.584 0.089 0.000 1.171 236 A CA 1.854 53.929 52.037 0.064 0.000 0.640 236 A CB -0.050 18.974 19.000 0.042 0.000 0.811 236 A HN 0.616 nan 8.150 nan 0.000 0.451 237 D N -2.517 117.940 120.400 0.095 0.000 2.339 237 D HA -0.053 4.587 4.640 -0.000 0.000 0.217 237 D C 1.220 177.590 176.300 0.116 0.000 1.050 237 D CA -0.120 53.929 54.000 0.082 0.000 0.856 237 D CB -0.035 40.798 40.800 0.055 0.000 0.922 237 D HN 0.469 nan 8.370 nan 0.000 0.518 238 Y N 2.720 123.032 120.300 0.019 0.000 2.030 238 Y HA -0.281 4.269 4.550 0.000 0.000 0.274 238 Y C 1.157 177.073 175.900 0.027 0.000 1.153 238 Y CA 2.586 60.699 58.100 0.022 0.000 1.115 238 Y CB -0.401 38.073 38.460 0.024 0.000 0.969 238 Y HN 0.042 nan 8.280 nan 0.000 0.488 239 D N -0.421 120.068 120.400 0.149 0.000 2.519 239 D HA -0.001 4.639 4.640 -0.000 0.000 0.238 239 D C 1.002 177.298 176.300 -0.007 0.000 1.192 239 D CA 0.098 54.136 54.000 0.063 0.000 0.835 239 D CB -0.735 40.222 40.800 0.263 0.000 0.975 239 D HN 0.438 nan 8.370 nan 0.000 0.490 240 K N 0.274 120.654 120.400 -0.034 0.000 2.318 240 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 240 K C 0.845 177.413 176.600 -0.054 0.000 1.044 240 K CA 1.181 57.448 56.287 -0.034 0.000 0.932 240 K CB -0.275 32.201 32.500 -0.041 0.000 0.734 240 K HN 0.230 nan 8.250 nan 0.000 0.473 241 N N -0.199 118.457 118.700 -0.073 0.000 2.197 241 N HA 0.111 4.851 4.740 -0.000 0.000 0.201 241 N C 0.112 175.561 175.510 -0.102 0.000 1.148 241 N CA 0.157 53.159 53.050 -0.079 0.000 0.883 241 N CB 0.624 39.067 38.487 -0.073 0.000 1.012 241 N HN 0.133 nan 8.380 nan 0.000 0.507 242 A N 0.997 123.732 122.820 -0.142 0.000 2.386 242 A HA 0.662 4.982 4.320 -0.000 0.000 0.246 242 A C 0.218 177.629 177.584 -0.288 0.000 1.089 242 A CA 0.036 51.915 52.037 -0.262 0.000 0.790 242 A CB 0.383 19.086 19.000 -0.496 0.000 1.042 242 A HN 0.221 nan 8.150 nan 0.000 0.497 243 A N -1.086 121.560 122.820 -0.289 0.000 2.566 243 A HA 0.715 5.035 4.320 -0.000 0.000 0.292 243 A C 0.762 178.244 177.584 -0.170 0.000 1.112 243 A CA 0.082 52.005 52.037 -0.190 0.000 0.707 243 A CB 0.557 19.496 19.000 -0.102 0.000 1.302 243 A HN 2.022 nan 8.150 nan 0.000 0.409 244 A N -0.145 122.630 122.820 -0.076 0.000 1.897 244 A HA 0.376 4.696 4.320 -0.000 0.000 0.215 244 A C 0.674 178.259 177.584 0.002 0.000 1.181 244 A CA 1.974 54.010 52.037 -0.002 0.000 0.620 244 A CB -0.364 18.652 19.000 0.027 0.000 0.821 244 A HN 1.713 nan 8.150 nan 0.000 0.443 245 L N -1.019 120.199 121.223 -0.010 0.000 2.438 245 L HA 0.649 4.989 4.340 -0.000 0.000 0.270 245 L C -0.641 176.221 176.870 -0.013 0.000 0.972 245 L CA -0.154 54.685 54.840 -0.002 0.000 0.831 245 L CB 2.197 44.261 42.059 0.009 0.000 1.273 245 L HN -0.012 nan 8.230 nan 0.000 0.405 246 S N 5.518 121.212 115.700 -0.010 0.000 2.473 246 S HA 0.769 5.239 4.470 -0.000 0.000 0.307 246 S C -0.731 173.867 174.600 -0.003 0.000 1.094 246 S CA -0.551 57.641 58.200 -0.013 0.000 1.070 246 S CB 0.638 63.827 63.200 -0.018 0.000 1.019 246 S HN 0.588 nan 8.310 nan 0.000 0.480 247 I N 3.448 124.016 120.570 -0.003 0.000 2.474 247 I HA 0.425 4.595 4.170 -0.000 0.000 0.294 247 I C -0.979 175.138 176.117 -0.000 0.000 1.005 247 I CA -0.663 60.638 61.300 0.002 0.000 1.113 247 I CB 2.050 40.055 38.000 0.007 0.000 1.289 247 I HN 0.547 nan 8.210 nan 0.000 0.436 248 D N 6.420 126.822 120.400 0.003 0.000 2.549 248 D HA 0.471 5.111 4.640 -0.000 0.000 0.251 248 D C -0.879 175.424 176.300 0.004 0.000 1.153 248 D CA -0.368 53.632 54.000 0.001 0.000 0.861 248 D CB 1.323 42.124 40.800 0.001 0.000 1.207 248 D HN 0.153 nan 8.370 nan 0.000 0.543 249 I N 3.946 124.518 120.570 0.004 0.000 2.371 249 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 249 I C 0.416 176.535 176.117 0.003 0.000 1.028 249 I CA -0.439 60.864 61.300 0.005 0.000 1.345 249 I CB 1.057 39.062 38.000 0.008 0.000 1.407 249 I HN 0.200 nan 8.210 nan 0.000 0.501 250 V N 2.632 122.548 119.914 0.003 0.000 3.182 250 V HA 0.708 4.828 4.120 -0.000 0.000 0.308 250 V C -0.633 175.461 176.094 0.001 0.000 1.240 250 V CA -1.161 61.140 62.300 0.001 0.000 1.063 250 V CB 1.799 33.623 31.823 0.001 0.000 1.076 250 V HN 0.757 nan 8.190 nan 0.000 0.446 251 K N 0.542 120.942 120.400 -0.000 0.000 2.168 251 K HA 0.595 4.915 4.320 -0.000 0.000 0.239 251 K C -0.482 176.118 176.600 -0.000 0.000 0.999 251 K CA -0.869 55.417 56.287 -0.000 0.000 0.900 251 K CB 1.769 34.268 32.500 -0.001 0.000 1.111 251 K HN 0.765 nan 8.250 nan 0.000 0.452 252 K N 0.764 121.163 120.400 -0.000 0.000 2.249 252 K HA 0.030 4.350 4.320 -0.000 0.000 0.280 252 K C -0.581 176.019 176.600 -0.001 0.000 1.033 252 K CA -0.240 56.047 56.287 -0.000 0.000 0.946 252 K CB 1.103 33.603 32.500 -0.000 0.000 1.005 252 K HN 0.601 nan 8.250 nan 0.000 0.469 253 T N 4.117 118.671 114.554 -0.001 0.000 2.792 253 T HA -0.013 4.337 4.350 -0.000 0.000 0.286 253 T C -0.463 174.236 174.700 -0.002 0.000 0.970 253 T CA 1.095 63.194 62.100 -0.002 0.000 1.187 253 T CB -0.765 68.102 68.868 -0.002 0.000 0.915 253 T HN 0.921 nan 8.240 nan 0.000 0.529 254 N N 1.971 120.669 118.700 -0.002 0.000 2.929 254 N HA -0.097 4.643 4.740 -0.000 0.000 0.249 254 N C -0.356 175.153 175.510 -0.002 0.000 1.095 254 N CA 0.611 53.659 53.050 -0.002 0.000 0.670 254 N CB -0.999 37.487 38.487 -0.002 0.000 0.968 254 N HN 0.804 nan 8.380 nan 0.000 0.564 255 G N -1.378 107.421 108.800 -0.002 0.000 2.563 255 G HA2 0.748 4.708 3.960 -0.000 0.000 0.302 255 G HA3 0.748 4.708 3.960 -0.000 0.000 0.302 255 G C 0.724 175.624 174.900 -0.001 0.000 1.301 255 G CA -0.162 44.938 45.100 -0.001 0.000 0.965 255 G HN 0.269 nan 8.290 nan 0.000 0.480 256 A N 0.107 122.927 122.820 -0.001 0.000 1.873 256 A HA 0.542 4.862 4.320 -0.000 0.000 0.215 256 A C 1.490 179.073 177.584 -0.001 0.000 1.186 256 A CA 2.344 54.381 52.037 -0.001 0.000 0.616 256 A CB -0.586 18.413 19.000 -0.000 0.000 0.823 256 A HN 2.158 nan 8.150 nan 0.000 0.442 257 G N -3.508 105.292 108.800 -0.000 0.000 2.392 257 G HA2 0.464 4.424 3.960 -0.000 0.000 0.260 257 G HA3 0.464 4.424 3.960 -0.000 0.000 0.260 257 G C -0.779 174.122 174.900 0.000 0.000 1.226 257 G CA 0.490 45.590 45.100 -0.000 0.000 0.913 257 G HN 0.753 nan 8.290 nan 0.000 0.483 258 T N -1.823 112.732 114.554 0.001 0.000 2.853 258 T HA 0.661 5.010 4.350 -0.000 0.000 0.311 258 T C -0.063 174.640 174.700 0.004 0.000 1.307 258 T CA 0.774 62.876 62.100 0.002 0.000 1.019 258 T CB 1.446 70.315 68.868 0.002 0.000 1.264 258 T HN 1.889 nan 8.240 nan 0.000 0.497 259 A N 1.549 124.372 122.820 0.005 0.000 2.600 259 A HA 0.787 5.107 4.320 -0.000 0.000 0.252 259 A C 1.045 178.636 177.584 0.012 0.000 1.200 259 A CA 0.581 52.623 52.037 0.008 0.000 0.981 259 A CB -0.180 18.825 19.000 0.008 0.000 1.207 259 A HN 1.360 nan 8.150 nan 0.000 0.577 260 A N 1.047 123.872 122.820 0.008 0.000 2.584 260 A HA 0.307 4.627 4.320 -0.000 0.000 0.239 260 A C 0.481 178.077 177.584 0.020 0.000 1.043 260 A CA 0.332 52.375 52.037 0.010 0.000 0.756 260 A CB -0.182 18.821 19.000 0.004 0.000 0.963 260 A HN 0.652 nan 8.150 nan 0.000 0.511 261 Q N 1.197 121.017 119.800 0.034 0.000 2.471 261 Q HA 0.371 4.711 4.340 -0.000 0.000 0.223 261 Q C 1.379 177.410 176.000 0.053 0.000 1.045 261 Q CA 0.123 55.961 55.803 0.058 0.000 0.956 261 Q CB 0.463 29.268 28.738 0.112 0.000 1.249 261 Q HN 0.845 nan 8.270 nan 0.000 0.549 262 G N 0.598 109.431 108.800 0.055 0.000 2.542 262 G HA2 0.169 4.129 3.960 -0.000 0.000 0.211 262 G HA3 0.169 4.129 3.960 -0.000 0.000 0.211 262 G C 0.146 175.083 174.900 0.062 0.000 1.702 262 G CA -0.359 44.766 45.100 0.042 0.000 0.935 262 G HN 0.499 nan 8.290 nan 0.000 0.509 263 I N 0.366 120.974 120.570 0.062 0.000 2.353 263 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 263 I C -1.360 174.830 176.117 0.123 0.000 0.992 263 I CA -0.625 60.724 61.300 0.082 0.000 1.268 263 I CB 1.631 39.661 38.000 0.049 0.000 1.387 263 I HN 0.281 nan 8.210 nan 0.000 0.478 264 Y N 7.932 128.243 120.300 0.018 0.000 2.338 264 Y HA 0.601 5.151 4.550 -0.000 0.000 0.328 264 Y C -0.901 175.013 175.900 0.024 0.000 0.965 264 Y CA -0.673 57.440 58.100 0.020 0.000 1.208 264 Y CB 0.859 39.329 38.460 0.017 0.000 1.132 264 Y HN 0.370 nan 8.280 nan 0.000 0.469 265 I N 5.309 125.712 120.570 -0.278 0.000 2.707 265 I HA 0.470 4.640 4.170 -0.000 0.000 0.309 265 I C -0.722 175.243 176.117 -0.252 0.000 1.001 265 I CA -0.989 60.240 61.300 -0.117 0.000 1.129 265 I CB 2.110 40.068 38.000 -0.071 0.000 1.308 265 I HN 0.703 nan 8.210 nan 0.000 0.466 266 N N 1.397 120.077 118.700 -0.033 0.000 2.935 266 N HA 0.211 4.951 4.740 -0.000 0.000 0.248 266 N C -1.716 173.818 175.510 0.039 0.000 1.276 266 N CA -0.426 52.619 53.050 -0.009 0.000 0.906 266 N CB 2.006 40.574 38.487 0.135 0.000 1.564 266 N HN 0.415 nan 8.380 nan 0.000 0.500 267 S N 0.784 116.500 115.700 0.026 0.000 2.601 267 S HA 0.277 4.747 4.470 -0.000 0.000 0.312 267 S C 1.081 175.704 174.600 0.039 0.000 1.107 267 S CA 0.035 58.254 58.200 0.032 0.000 1.129 267 S CB -0.189 63.021 63.200 0.017 0.000 0.982 267 S HN 0.641 nan 8.310 nan 0.000 0.469 268 T N 1.499 116.084 114.554 0.051 0.000 2.867 268 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 268 T C 1.855 176.575 174.700 0.034 0.000 1.057 268 T CA 1.689 63.818 62.100 0.049 0.000 1.136 268 T CB -0.327 68.572 68.868 0.052 0.000 0.874 268 T HN 0.499 nan 8.240 nan 0.000 0.466 269 S N 0.650 116.367 115.700 0.029 0.000 2.439 269 S HA 0.445 4.915 4.470 -0.000 0.000 0.224 269 S C 1.065 175.675 174.600 0.017 0.000 1.029 269 S CA 0.717 58.930 58.200 0.021 0.000 0.946 269 S CB -0.875 62.337 63.200 0.020 0.000 0.797 269 S HN 1.479 nan 8.310 nan 0.000 0.504 270 G N -0.446 108.364 108.800 0.017 0.000 2.784 270 G HA2 0.160 4.120 3.960 -0.000 0.000 0.686 270 G HA3 0.160 4.120 3.960 -0.000 0.000 0.686 270 G C -0.541 174.363 174.900 0.007 0.000 1.156 270 G CA -0.243 44.863 45.100 0.011 0.000 0.757 270 G HN 0.744 nan 8.290 nan 0.000 0.642 271 T N -0.251 114.304 114.554 0.003 0.000 3.012 271 T HA 0.692 5.042 4.350 -0.000 0.000 0.330 271 T C 1.399 176.094 174.700 -0.008 0.000 1.321 271 T CA 0.999 63.098 62.100 -0.002 0.000 1.067 271 T CB 1.161 70.030 68.868 0.001 0.000 1.235 271 T HN 1.715 nan 8.240 nan 0.000 0.479 272 T N 1.107 115.653 114.554 -0.014 0.000 3.067 272 T HA 0.291 4.641 4.350 -0.000 0.000 0.261 272 T C 1.367 176.046 174.700 -0.034 0.000 1.110 272 T CA 0.343 62.429 62.100 -0.023 0.000 1.113 272 T CB -0.411 68.443 68.868 -0.024 0.000 0.917 272 T HN 0.849 nan 8.240 nan 0.000 0.499 273 G N 1.386 110.169 108.800 -0.029 0.000 2.690 273 G HA2 0.282 4.242 3.960 -0.000 0.000 0.239 273 G HA3 0.282 4.242 3.960 -0.000 0.000 0.239 273 G C -0.475 174.398 174.900 -0.045 0.000 1.233 273 G CA -0.721 44.356 45.100 -0.038 0.000 0.847 273 G HN 0.375 nan 8.290 nan 0.000 0.588 274 K N 0.388 120.748 120.400 -0.066 0.000 2.416 274 K HA 0.152 4.472 4.320 -0.000 0.000 0.283 274 K C 1.421 178.022 176.600 0.002 0.000 1.037 274 K CA -0.228 56.028 56.287 -0.051 0.000 0.995 274 K CB 1.025 33.462 32.500 -0.105 0.000 0.938 274 K HN 0.357 nan 8.250 nan 0.000 0.475 275 L N 2.539 123.777 121.223 0.025 0.000 2.072 275 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 275 L C 0.454 177.360 176.870 0.060 0.000 1.079 275 L CA 0.622 55.481 54.840 0.033 0.000 0.752 275 L CB -0.013 42.061 42.059 0.025 0.000 0.906 275 L HN 0.460 nan 8.230 nan 0.000 0.436 276 L N 0.056 121.340 121.223 0.101 0.000 2.372 276 L HA 0.425 4.765 4.340 -0.000 0.000 0.274 276 L C -0.485 176.505 176.870 0.200 0.000 0.988 276 L CA -0.198 54.730 54.840 0.146 0.000 0.833 276 L CB 1.386 43.561 42.059 0.193 0.000 1.236 276 L HN -0.032 nan 8.230 nan 0.000 0.410 277 R N 5.536 126.141 120.500 0.176 0.000 2.513 277 R HA 0.680 5.020 4.340 -0.000 0.000 0.301 277 R C -1.727 174.699 176.300 0.210 0.000 0.968 277 R CA -0.598 55.631 56.100 0.215 0.000 0.872 277 R CB 1.290 31.659 30.300 0.115 0.000 1.177 277 R HN 0.778 nan 8.270 nan 0.000 0.444 278 I N 5.043 125.780 120.570 0.278 0.000 2.418 278 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 278 I C -0.354 175.888 176.117 0.209 0.000 1.008 278 I CA -0.612 60.822 61.300 0.223 0.000 1.104 278 I CB 1.659 39.809 38.000 0.250 0.000 1.264 278 I HN 0.560 nan 8.210 nan 0.000 0.438 279 R N 4.362 124.949 120.500 0.146 0.000 2.888 279 R HA 0.624 4.964 4.340 -0.000 0.000 0.266 279 R C -1.033 175.324 176.300 0.096 0.000 1.020 279 R CA -1.204 54.974 56.100 0.130 0.000 0.963 279 R CB 1.704 32.070 30.300 0.110 0.000 1.197 279 R HN 0.354 nan 8.270 nan 0.000 0.481 280 N N 1.035 119.787 118.700 0.087 0.000 2.287 280 N HA 0.273 5.013 4.740 -0.000 0.000 0.289 280 N C -0.657 174.888 175.510 0.059 0.000 1.066 280 N CA -0.646 52.443 53.050 0.066 0.000 0.841 280 N CB 1.433 39.956 38.487 0.060 0.000 1.599 280 N HN 0.703 nan 8.380 nan 0.000 0.476 281 L N 1.833 123.084 121.223 0.048 0.000 3.762 281 L HA -0.299 4.041 4.340 -0.000 0.000 0.460 281 L C 0.058 176.954 176.870 0.043 0.000 1.255 281 L CA 0.474 55.339 54.840 0.041 0.000 0.783 281 L CB -2.133 39.948 42.059 0.038 0.000 1.600 281 L HN 0.719 nan 8.230 nan 0.000 0.862 282 S N -1.175 114.552 115.700 0.045 0.000 3.491 282 S HA -0.176 4.294 4.470 -0.000 0.000 0.371 282 S C 0.141 174.770 174.600 0.049 0.000 0.980 282 S CA 1.374 59.600 58.200 0.044 0.000 1.204 282 S CB -0.883 62.337 63.200 0.033 0.000 0.915 282 S HN 0.839 nan 8.310 nan 0.000 0.482 283 D N -0.071 120.369 120.400 0.066 0.000 2.890 283 D HA 0.402 5.042 4.640 -0.000 0.000 0.233 283 D C -1.148 175.223 176.300 0.118 0.000 1.306 283 D CA -0.591 53.456 54.000 0.078 0.000 0.929 283 D CB 1.100 41.943 40.800 0.071 0.000 1.512 283 D HN -0.058 nan 8.370 nan 0.000 0.568 284 D N 3.042 123.529 120.400 0.145 0.000 2.586 284 D HA 0.052 4.692 4.640 -0.000 0.000 0.234 284 D C 0.738 177.205 176.300 0.278 0.000 1.132 284 D CA 0.412 54.557 54.000 0.241 0.000 0.860 284 D CB 0.993 41.986 40.800 0.322 0.000 1.159 284 D HN 0.310 nan 8.370 nan 0.000 0.490 285 K N 1.524 122.089 120.400 0.276 0.000 2.436 285 K HA 0.158 4.478 4.320 -0.000 0.000 0.198 285 K C 0.075 176.821 176.600 0.243 0.000 1.174 285 K CA -0.079 56.348 56.287 0.233 0.000 0.951 285 K CB 1.059 33.654 32.500 0.159 0.000 1.040 285 K HN 0.446 nan 8.250 nan 0.000 0.536 286 F N 1.122 121.124 119.950 0.087 0.000 2.678 286 F HA 0.441 4.967 4.527 -0.000 0.000 0.308 286 F C -2.001 173.858 175.800 0.097 0.000 1.118 286 F CA -1.165 56.826 58.000 -0.016 0.000 0.959 286 F CB 1.358 40.341 39.000 -0.027 0.000 1.305 286 F HN 0.072 nan 8.300 nan 0.000 0.443 287 Y N 1.524 121.580 120.300 -0.407 0.000 2.702 287 Y HA 0.698 5.248 4.550 -0.000 0.000 0.336 287 Y C -2.294 173.404 175.900 -0.336 0.000 1.203 287 Y CA -1.920 56.085 58.100 -0.158 0.000 1.072 287 Y CB 0.698 39.160 38.460 0.003 0.000 1.327 287 Y HN 0.395 nan 8.280 nan 0.000 0.456 288 V N 2.615 122.640 119.914 0.185 0.000 2.350 288 V HA 0.356 4.476 4.120 -0.000 0.000 0.285 288 V C -0.093 176.107 176.094 0.177 0.000 1.014 288 V CA -1.199 61.192 62.300 0.153 0.000 0.831 288 V CB 1.112 33.019 31.823 0.140 0.000 1.000 288 V HN 0.702 nan 8.190 nan 0.000 0.433 289 K N 2.156 122.670 120.400 0.190 0.000 2.469 289 K HA 0.026 4.346 4.320 -0.000 0.000 0.274 289 K C 1.491 178.114 176.600 0.038 0.000 0.983 289 K CA 0.578 56.912 56.287 0.078 0.000 0.974 289 K CB 0.591 33.136 32.500 0.076 0.000 0.913 289 K HN 0.884 nan 8.250 nan 0.000 0.493 290 S N 1.064 116.766 115.700 0.003 0.000 2.465 290 S HA -0.162 4.308 4.470 -0.000 0.000 0.241 290 S C 1.068 175.672 174.600 0.007 0.000 1.000 290 S CA 1.601 59.802 58.200 0.002 0.000 0.964 290 S CB -0.206 62.987 63.200 -0.012 0.000 0.763 290 S HN 0.773 nan 8.310 nan 0.000 0.512 291 D N 0.186 120.592 120.400 0.010 0.000 2.339 291 D HA 0.212 4.852 4.640 -0.000 0.000 0.217 291 D C 1.331 177.643 176.300 0.021 0.000 1.050 291 D CA 0.563 54.569 54.000 0.010 0.000 0.856 291 D CB -0.585 40.217 40.800 0.003 0.000 0.922 291 D HN 0.606 nan 8.370 nan 0.000 0.518 292 G N -0.228 108.593 108.800 0.036 0.000 2.136 292 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.242 292 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.242 292 G C 0.566 175.513 174.900 0.079 0.000 0.989 292 G CA -0.051 45.084 45.100 0.058 0.000 0.682 292 G HN 0.757 nan 8.290 nan 0.000 0.522 293 G N -0.198 108.632 108.800 0.052 0.000 2.476 293 G HA2 0.786 4.746 3.960 -0.000 0.000 0.269 293 G HA3 0.786 4.746 3.960 -0.000 0.000 0.269 293 G C -0.155 174.771 174.900 0.043 0.000 1.195 293 G CA -0.224 44.877 45.100 0.002 0.000 0.843 293 G HN 1.284 nan 8.290 nan 0.000 0.545 294 F N 0.244 120.150 119.950 -0.074 0.000 2.598 294 F HA 0.825 5.352 4.527 -0.000 0.000 0.327 294 F C -1.263 174.353 175.800 -0.308 0.000 1.057 294 F CA -1.921 55.921 58.000 -0.263 0.000 0.957 294 F CB 2.028 40.840 39.000 -0.314 0.000 1.278 294 F HN 0.522 nan 8.300 nan 0.000 0.484 295 Y N 1.313 121.263 120.300 -0.584 0.000 2.504 295 Y HA 0.770 5.320 4.550 -0.000 0.000 0.344 295 Y C -1.763 173.875 175.900 -0.437 0.000 1.023 295 Y CA -1.229 56.491 58.100 -0.632 0.000 1.020 295 Y CB 1.962 39.761 38.460 -1.102 0.000 1.282 295 Y HN 1.105 nan 8.280 nan 0.000 0.454 296 A N 5.249 127.408 122.820 -1.101 0.000 2.381 296 A HA 0.490 4.810 4.320 -0.000 0.000 0.299 296 A C -0.165 176.896 177.584 -0.871 0.000 1.049 296 A CA -0.841 50.785 52.037 -0.684 0.000 0.715 296 A CB 1.696 20.690 19.000 -0.011 0.000 1.222 296 A HN 0.844 nan 8.150 nan 0.000 0.428 297 K N 0.508 120.637 120.400 -0.453 0.000 2.280 297 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 297 K C 0.240 176.793 176.600 -0.078 0.000 1.047 297 K CA 1.534 57.742 56.287 -0.131 0.000 0.942 297 K CB 0.180 32.735 32.500 0.092 0.000 0.739 297 K HN 0.672 nan 8.250 nan 0.000 0.457 298 E N -0.533 119.617 120.200 -0.084 0.000 2.288 298 E HA 0.184 4.534 4.350 -0.000 0.000 0.268 298 E C -0.984 175.594 176.600 -0.037 0.000 0.885 298 E CA -0.505 55.872 56.400 -0.037 0.000 0.767 298 E CB 1.858 31.549 29.700 -0.015 0.000 1.220 298 E HN -0.136 nan 8.360 nan 0.000 0.427 299 T N 1.796 116.337 114.554 -0.022 0.000 2.867 299 T HA 0.087 4.437 4.350 -0.000 0.000 0.290 299 T C 0.146 174.838 174.700 -0.014 0.000 1.025 299 T CA 0.721 62.813 62.100 -0.014 0.000 1.146 299 T CB 0.169 69.032 68.868 -0.008 0.000 1.024 299 T HN 0.255 nan 8.240 nan 0.000 0.519 300 S N 2.258 117.954 115.700 -0.006 0.000 2.766 300 S HA 0.666 5.136 4.470 -0.000 0.000 0.307 300 S C -0.565 174.028 174.600 -0.012 0.000 1.121 300 S CA -0.933 57.261 58.200 -0.011 0.000 0.980 300 S CB 1.960 65.163 63.200 0.005 0.000 1.159 300 S HN 0.760 nan 8.310 nan 0.000 0.546 301 Q N 0.548 120.333 119.800 -0.025 0.000 2.340 301 Q HA 0.537 4.877 4.340 -0.000 0.000 0.276 301 Q C -2.121 173.862 176.000 -0.029 0.000 1.048 301 Q CA -0.428 55.362 55.803 -0.021 0.000 0.832 301 Q CB 1.361 30.085 28.738 -0.023 0.000 1.373 301 Q HN 0.699 nan 8.270 nan 0.000 0.409 302 I N 3.028 123.587 120.570 -0.018 0.000 2.411 302 I HA 0.211 4.381 4.170 -0.000 0.000 0.284 302 I C -0.685 175.422 176.117 -0.017 0.000 1.012 302 I CA -0.741 60.546 61.300 -0.022 0.000 1.119 302 I CB 1.606 39.599 38.000 -0.013 0.000 1.261 302 I HN 0.490 nan 8.210 nan 0.000 0.448 303 D N 6.521 126.908 120.400 -0.022 0.000 2.357 303 D HA 0.387 5.026 4.640 -0.000 0.000 0.265 303 D C 0.539 176.831 176.300 -0.014 0.000 1.334 303 D CA 0.974 54.964 54.000 -0.017 0.000 0.984 303 D CB 0.821 41.609 40.800 -0.020 0.000 1.077 303 D HN 0.896 nan 8.370 nan 0.000 0.514 304 G N 2.672 111.468 108.800 -0.008 0.000 2.302 304 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.264 304 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.264 304 G C -0.974 173.926 174.900 0.000 0.000 1.335 304 G CA -0.894 44.203 45.100 -0.005 0.000 0.982 304 G HN 0.433 nan 8.290 nan 0.000 0.473 305 N N -0.867 117.835 118.700 0.002 0.000 2.362 305 N HA 0.641 5.381 4.740 -0.000 0.000 0.299 305 N C -1.535 173.982 175.510 0.011 0.000 1.170 305 N CA -0.610 52.445 53.050 0.008 0.000 0.825 305 N CB 2.522 41.014 38.487 0.008 0.000 1.299 305 N HN 0.380 nan 8.380 nan 0.000 0.502 306 L N 1.954 123.187 121.223 0.016 0.000 2.345 306 L HA 0.287 4.627 4.340 -0.000 0.000 0.274 306 L C -0.213 176.669 176.870 0.020 0.000 0.999 306 L CA -0.475 54.378 54.840 0.023 0.000 0.849 306 L CB 0.766 42.844 42.059 0.032 0.000 1.220 306 L HN 0.407 nan 8.230 nan 0.000 0.422 307 K N 5.261 125.673 120.400 0.019 0.000 2.349 307 K HA 0.577 4.897 4.320 -0.000 0.000 0.288 307 K C -1.236 175.373 176.600 0.014 0.000 1.058 307 K CA -0.241 56.055 56.287 0.016 0.000 0.953 307 K CB 0.403 32.912 32.500 0.015 0.000 0.997 307 K HN 0.536 nan 8.250 nan 0.000 0.477 308 L N 0.618 121.843 121.223 0.005 0.000 2.720 308 L HA 0.502 4.842 4.340 -0.000 0.000 0.261 308 L C -1.253 175.603 176.870 -0.024 0.000 1.046 308 L CA -1.093 53.740 54.840 -0.011 0.000 0.886 308 L CB 0.684 42.731 42.059 -0.019 0.000 1.493 308 L HN 0.416 nan 8.230 nan 0.000 0.407 309 K N 0.826 121.196 120.400 -0.050 0.000 2.298 309 K HA 0.243 4.563 4.320 -0.000 0.000 0.280 309 K C -0.828 175.730 176.600 -0.069 0.000 1.032 309 K CA -0.555 55.699 56.287 -0.055 0.000 0.958 309 K CB 0.367 32.820 32.500 -0.077 0.000 0.978 309 K HN 0.650 nan 8.250 nan 0.000 0.472 310 D N 3.702 124.086 120.400 -0.027 0.000 2.622 310 D HA -0.064 4.576 4.640 -0.000 0.000 0.227 310 D C -2.146 174.099 176.300 -0.092 0.000 1.159 310 D CA -0.445 53.546 54.000 -0.015 0.000 0.865 310 D CB -0.041 40.799 40.800 0.067 0.000 1.207 310 D HN 0.234 nan 8.370 nan 0.000 0.492 311 P HA 0.040 nan 4.420 nan 0.000 0.269 311 P C 0.518 177.813 177.300 -0.008 0.000 1.217 311 P CA 0.179 63.181 63.100 -0.162 0.000 0.783 311 P CB 0.633 32.023 31.700 -0.515 0.000 0.898 312 T N -2.588 112.117 114.554 0.251 0.000 3.545 312 T HA 0.364 4.714 4.350 -0.000 0.000 0.274 312 T C 0.807 175.559 174.700 0.086 0.000 0.989 312 T CA 0.325 62.525 62.100 0.167 0.000 1.129 312 T CB -0.608 68.362 68.868 0.170 0.000 1.165 312 T HN 0.422 nan 8.240 nan 0.000 0.436 313 A N 1.860 124.669 122.820 -0.019 0.000 2.366 313 A HA 0.520 4.840 4.320 -0.000 0.000 0.250 313 A C 1.219 178.654 177.584 -0.249 0.000 1.099 313 A CA -0.191 51.633 52.037 -0.355 0.000 0.794 313 A CB -0.102 18.371 19.000 -0.878 0.000 1.056 313 A HN 0.398 nan 8.150 nan 0.000 0.499 314 N N 0.142 118.726 118.700 -0.194 0.000 2.409 314 N HA -0.087 4.653 4.740 -0.000 0.000 0.179 314 N C 0.424 175.863 175.510 -0.118 0.000 1.032 314 N CA 1.314 54.293 53.050 -0.117 0.000 0.898 314 N CB 0.067 38.510 38.487 -0.074 0.000 0.971 314 N HN 0.767 nan 8.380 nan 0.000 0.441 315 D N -1.397 118.896 120.400 -0.178 0.000 2.427 315 D HA -0.008 4.632 4.640 -0.000 0.000 0.224 315 D C -0.189 176.077 176.300 -0.057 0.000 1.157 315 D CA -0.240 53.696 54.000 -0.107 0.000 0.828 315 D CB -0.863 39.881 40.800 -0.093 0.000 0.974 315 D HN 0.248 nan 8.370 nan 0.000 0.498 316 H N 0.196 119.217 119.070 -0.082 0.000 2.511 316 H HA 0.540 5.096 4.556 -0.000 0.000 0.346 316 H C 0.360 175.624 175.328 -0.108 0.000 1.128 316 H CA -0.894 55.097 56.048 -0.096 0.000 1.342 316 H CB 1.509 31.200 29.762 -0.119 0.000 1.470 316 H HN 0.146 nan 8.280 nan 0.000 0.546 317 A N 2.111 124.958 122.820 0.045 0.000 2.462 317 A HA 0.430 4.750 4.320 -0.000 0.000 0.243 317 A C 0.312 177.857 177.584 -0.065 0.000 1.076 317 A CA -0.059 51.970 52.037 -0.012 0.000 0.773 317 A CB -0.073 18.923 19.000 -0.006 0.000 1.010 317 A HN 0.794 nan 8.150 nan 0.000 0.493 318 A N 1.633 124.417 122.820 -0.060 0.000 2.332 318 A HA 0.651 4.971 4.320 -0.000 0.000 0.258 318 A C 0.709 178.296 177.584 0.004 0.000 1.087 318 A CA 0.397 52.395 52.037 -0.064 0.000 0.802 318 A CB 0.003 19.018 19.000 0.024 0.000 1.042 318 A HN 1.672 nan 8.150 nan 0.000 0.489 319 T N -1.622 112.968 114.554 0.060 0.000 2.893 319 T HA 0.422 4.772 4.350 -0.000 0.000 0.291 319 T C 0.775 175.536 174.700 0.103 0.000 1.028 319 T CA -0.546 61.595 62.100 0.069 0.000 0.995 319 T CB 1.630 70.535 68.868 0.061 0.000 1.051 319 T HN 0.694 nan 8.240 nan 0.000 0.470 320 K N 1.051 121.491 120.400 0.067 0.000 2.059 320 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 320 K C 2.307 178.948 176.600 0.069 0.000 1.050 320 K CA 1.926 58.249 56.287 0.060 0.000 0.927 320 K CB -0.823 31.700 32.500 0.038 0.000 0.714 320 K HN 0.752 nan 8.250 nan 0.000 0.447 321 A N 0.536 123.399 122.820 0.072 0.000 1.841 321 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 321 A C 2.070 179.703 177.584 0.081 0.000 1.199 321 A CA 1.796 53.871 52.037 0.064 0.000 0.621 321 A CB -1.251 17.785 19.000 0.061 0.000 0.835 321 A HN 0.592 nan 8.150 nan 0.000 0.445 322 Y N 0.891 121.196 120.300 0.008 0.000 2.069 322 Y HA -0.303 4.247 4.550 0.000 0.000 0.278 322 Y C 2.388 178.295 175.900 0.011 0.000 1.175 322 Y CA 2.390 60.497 58.100 0.011 0.000 1.134 322 Y CB -0.602 37.867 38.460 0.015 0.000 0.965 322 Y HN 0.088 nan 8.280 nan 0.000 0.498 323 V N 0.813 120.837 119.914 0.184 0.000 2.219 323 V HA -0.394 3.726 4.120 -0.000 0.000 0.248 323 V C 2.199 178.274 176.094 -0.030 0.000 1.053 323 V CA 2.247 64.592 62.300 0.076 0.000 1.009 323 V CB -0.955 30.931 31.823 0.105 0.000 0.636 323 V HN 0.438 nan 8.190 nan 0.000 0.445 324 D N -0.170 120.226 120.400 -0.006 0.000 2.126 324 D HA -0.247 4.393 4.640 -0.000 0.000 0.190 324 D C 2.157 178.421 176.300 -0.060 0.000 1.001 324 D CA 1.927 55.913 54.000 -0.023 0.000 0.841 324 D CB -0.301 40.495 40.800 -0.006 0.000 0.949 324 D HN 0.310 nan 8.370 nan 0.000 0.446 325 K N 0.845 121.192 120.400 -0.089 0.000 2.026 325 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 325 K C 1.975 178.474 176.600 -0.168 0.000 1.048 325 K CA 1.424 57.639 56.287 -0.119 0.000 0.929 325 K CB -0.683 31.744 32.500 -0.122 0.000 0.713 325 K HN 0.078 nan 8.250 nan 0.000 0.439 326 A N 1.130 123.783 122.820 -0.279 0.000 1.903 326 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 326 A C 2.139 179.652 177.584 -0.117 0.000 1.191 326 A CA 1.989 53.881 52.037 -0.242 0.000 0.638 326 A CB -0.787 18.035 19.000 -0.297 0.000 0.823 326 A HN 0.302 nan 8.150 nan 0.000 0.451 327 I N -0.851 119.668 120.570 -0.084 0.000 2.113 327 I HA -0.216 3.954 4.170 -0.000 0.000 0.238 327 I C 2.773 178.865 176.117 -0.042 0.000 1.070 327 I CA 1.829 63.102 61.300 -0.046 0.000 1.332 327 I CB -1.306 36.677 38.000 -0.028 0.000 1.044 327 I HN 0.441 nan 8.210 nan 0.000 0.402 328 S N 0.230 115.904 115.700 -0.044 0.000 2.400 328 S HA -0.277 4.193 4.470 -0.000 0.000 0.234 328 S C 1.948 176.527 174.600 -0.034 0.000 1.049 328 S CA 1.876 60.055 58.200 -0.035 0.000 1.039 328 S CB -0.269 62.910 63.200 -0.035 0.000 0.856 328 S HN 0.383 nan 8.310 nan 0.000 0.465 329 E N -0.270 119.902 120.200 -0.047 0.000 2.031 329 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 329 E C 2.093 178.675 176.600 -0.030 0.000 0.994 329 E CA 1.411 57.786 56.400 -0.041 0.000 0.800 329 E CB -0.291 29.375 29.700 -0.058 0.000 0.752 329 E HN 0.421 nan 8.360 nan 0.000 0.447 330 L N 1.929 123.133 121.223 -0.032 0.000 1.970 330 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 330 L C 2.305 179.167 176.870 -0.014 0.000 1.071 330 L CA 2.014 56.842 54.840 -0.020 0.000 0.751 330 L CB -0.689 41.359 42.059 -0.019 0.000 0.889 330 L HN -0.028 nan 8.230 nan 0.000 0.432 331 K N -0.378 120.013 120.400 -0.015 0.000 2.015 331 K HA -0.301 4.019 4.320 -0.000 0.000 0.220 331 K C 2.146 178.741 176.600 -0.009 0.000 1.055 331 K CA 2.544 58.825 56.287 -0.011 0.000 0.951 331 K CB -0.188 32.304 32.500 -0.012 0.000 0.725 331 K HN 0.342 nan 8.250 nan 0.000 0.449 332 K N 0.645 121.039 120.400 -0.011 0.000 1.991 332 K HA -0.166 4.154 4.320 -0.000 0.000 0.212 332 K C 2.243 178.842 176.600 -0.003 0.000 1.049 332 K CA 1.756 58.039 56.287 -0.007 0.000 0.932 332 K CB -0.419 32.075 32.500 -0.009 0.000 0.717 332 K HN 0.271 nan 8.250 nan 0.000 0.441 333 L N 1.587 122.807 121.223 -0.005 0.000 2.081 333 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 333 L C 2.187 179.060 176.870 0.005 0.000 1.080 333 L CA 1.225 56.064 54.840 -0.001 0.000 0.754 333 L CB -0.225 41.830 42.059 -0.006 0.000 0.893 333 L HN 0.277 nan 8.230 nan 0.000 0.433 334 I N -0.006 120.565 120.570 0.003 0.000 2.194 334 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 334 I C 1.287 177.413 176.117 0.016 0.000 1.093 334 I CA 0.761 62.065 61.300 0.007 0.000 1.355 334 I CB -0.323 37.679 38.000 0.003 0.000 1.046 334 I HN 0.255 nan 8.210 nan 0.000 0.413 335 L N 2.422 123.654 121.223 0.015 0.000 4.213 335 L HA -0.078 4.262 4.340 -0.000 0.000 0.258 335 L C 0.456 177.358 176.870 0.053 0.000 1.447 335 L CA 1.102 55.955 54.840 0.021 0.000 1.010 335 L CB -1.959 40.105 42.059 0.008 0.000 1.490 335 L HN 0.153 nan 8.230 nan 0.000 0.420 336 K N 1.739 122.178 120.400 0.065 0.000 2.219 336 K HA 0.233 4.553 4.320 -0.000 0.000 0.280 336 K C 0.525 177.205 176.600 0.134 0.000 1.104 336 K CA -0.205 56.150 56.287 0.113 0.000 0.925 336 K CB 0.660 33.199 32.500 0.066 0.000 1.261 336 K HN -0.066 nan 8.250 nan 0.000 0.445 337 K N 2.136 122.640 120.400 0.175 0.000 2.981 337 K HA -0.019 4.301 4.320 -0.000 0.000 0.142 337 K C -1.063 175.417 176.600 -0.199 0.000 1.562 337 K CA -0.156 56.113 56.287 -0.030 0.000 0.652 337 K CB -0.910 31.570 32.500 -0.033 0.000 1.196 337 K HN 0.886 nan 8.250 nan 0.000 0.357 338 H N 0.000 119.069 119.070 -0.002 0.000 2.539 338 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 338 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 338 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 338 H HN 0.000 nan 8.280 nan 0.000 0.496