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 1rfu_1_H DATA FIRST_RESID 1 DATA SEQUENCE MEEECRVLSI QSHVVRGYVG NRAATFPLQV LGFEVDAVNS VQFSNHTGYS DATA SEQUENCE HWKGQVLNSD ELQELYDGLK LNHVNQYDYV LTGYTRDKSF LAMVVDIVQE DATA SEQUENCE LKQQNPRLVY VCDPVMGDQR NGEGAMYVPD DLLPVYREKV VPVADIITPN DATA SEQUENCE QFEAELLTGR KIHSQEEALE VMDMLHSMGP DTVVITSSNL LSPRGSDYLM DATA SEQUENCE ALGSQRTRAP DGSVVTQRIR MEMHKVDAVF VGTGDLFAAM LLAWTHKHPN DATA SEQUENCE NLKVACEKTV SAMHHVLQRT IKCAKAKSGE GVKPSPAQLE LRMVQSKKDI DATA SEQUENCE ESPEIVVQAT VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.214 176.300 -0.144 0.000 1.140 1 M CA 0.000 55.206 55.300 -0.157 0.000 0.988 1 M CB 0.000 32.434 32.600 -0.276 0.000 1.302 2 E N -0.471 119.654 120.200 -0.125 0.000 2.617 2 E HA 0.293 4.643 4.350 0.000 0.000 0.208 2 E C -0.814 175.732 176.600 -0.091 0.000 0.888 2 E CA 0.433 56.776 56.400 -0.095 0.000 1.485 2 E CB 0.675 30.344 29.700 -0.051 0.000 1.482 2 E HN 0.714 nan 8.360 nan 0.000 0.813 3 E N 0.792 120.941 120.200 -0.084 0.000 2.397 3 E HA 0.191 4.541 4.350 0.000 0.000 0.254 3 E C -0.250 176.295 176.600 -0.092 0.000 1.231 3 E CA -0.226 56.142 56.400 -0.053 0.000 0.954 3 E CB 0.398 30.100 29.700 0.004 0.000 1.024 3 E HN -0.089 nan 8.360 nan 0.000 0.481 4 E N 0.425 120.596 120.200 -0.049 0.000 2.152 4 E HA 0.196 4.546 4.350 0.000 0.000 0.285 4 E C -1.127 175.456 176.600 -0.028 0.000 1.043 4 E CA -0.208 56.161 56.400 -0.052 0.000 0.839 4 E CB 0.838 30.523 29.700 -0.025 0.000 1.069 4 E HN 0.339 nan 8.360 nan 0.000 0.399 5 C N 3.913 123.173 119.300 -0.067 0.000 2.432 5 C HA 0.372 4.832 4.460 0.000 0.000 0.334 5 C C 0.252 175.335 174.990 0.154 0.000 1.155 5 C CA -0.750 58.298 59.018 0.050 0.000 1.335 5 C CB 1.047 28.754 27.740 -0.056 0.000 1.964 5 C HN 0.641 nan 8.230 nan 0.000 0.444 6 R N 2.683 123.305 120.500 0.204 0.000 2.407 6 R HA 0.813 5.153 4.340 0.000 0.000 0.303 6 R C -1.418 175.101 176.300 0.365 0.000 0.981 6 R CA -0.231 56.009 56.100 0.232 0.000 0.905 6 R CB 1.099 31.474 30.300 0.124 0.000 1.099 6 R HN 0.570 nan 8.270 nan 0.000 0.459 7 V N 5.844 125.953 119.914 0.326 0.000 2.483 7 V HA 0.261 4.381 4.120 0.000 0.000 0.297 7 V C -0.764 175.421 176.094 0.150 0.000 1.027 7 V CA -0.921 61.525 62.300 0.243 0.000 0.855 7 V CB 1.538 33.393 31.823 0.054 0.000 0.995 7 V HN 0.622 nan 8.190 nan 0.000 0.424 8 L N 4.596 125.777 121.223 -0.069 0.000 2.328 8 L HA 0.518 4.858 4.340 0.000 0.000 0.280 8 L C 0.426 177.197 176.870 -0.164 0.000 1.111 8 L CA 0.665 55.289 54.840 -0.359 0.000 0.909 8 L CB 0.884 42.295 42.059 -1.080 0.000 1.277 8 L HN 0.674 nan 8.230 nan 0.000 0.433 9 S N 5.826 121.497 115.700 -0.049 0.000 2.465 9 S HA 0.550 5.020 4.470 0.000 0.000 0.279 9 S C -0.159 174.455 174.600 0.024 0.000 1.201 9 S CA -0.585 57.615 58.200 0.001 0.000 1.053 9 S CB 0.054 63.269 63.200 0.024 0.000 0.953 9 S HN 0.538 nan 8.310 nan 0.000 0.488 10 I N 5.730 126.329 120.570 0.048 0.000 2.371 10 I HA 0.389 4.559 4.170 0.000 0.000 0.282 10 I C -0.024 176.188 176.117 0.158 0.000 1.031 10 I CA -0.334 61.030 61.300 0.107 0.000 1.180 10 I CB 0.831 38.888 38.000 0.094 0.000 1.336 10 I HN 0.656 nan 8.210 nan 0.000 0.467 11 Q N 2.957 122.837 119.800 0.133 0.000 2.707 11 Q HA 0.389 4.729 4.340 0.000 0.000 0.307 11 Q C -0.596 175.441 176.000 0.062 0.000 0.934 11 Q CA -1.038 54.842 55.803 0.128 0.000 0.753 11 Q CB 1.789 30.598 28.738 0.119 0.000 1.478 11 Q HN 0.620 nan 8.270 nan 0.000 0.458 12 S N -0.403 115.320 115.700 0.038 0.000 2.584 12 S HA 0.261 4.731 4.470 0.000 0.000 0.270 12 S C -0.664 173.864 174.600 -0.119 0.000 1.346 12 S CA -0.220 57.905 58.200 -0.125 0.000 1.018 12 S CB 0.476 63.477 63.200 -0.332 0.000 0.899 12 S HN 0.652 nan 8.310 nan 0.000 0.542 13 H N -0.141 118.760 119.070 -0.280 0.000 2.600 13 H HA 0.617 5.173 4.556 0.000 0.000 0.357 13 H C -0.876 174.308 175.328 -0.240 0.000 1.106 13 H CA -0.860 55.066 56.048 -0.204 0.000 1.193 13 H CB 1.630 31.309 29.762 -0.139 0.000 1.594 13 H HN 0.766 nan 8.280 nan 0.000 0.526 14 V N 3.369 122.866 119.914 -0.695 0.000 2.604 14 V HA 0.359 4.479 4.120 0.000 0.000 0.305 14 V C 0.547 176.345 176.094 -0.495 0.000 1.043 14 V CA -0.723 61.332 62.300 -0.408 0.000 0.888 14 V CB 0.995 32.635 31.823 -0.305 0.000 0.995 14 V HN 0.733 nan 8.190 nan 0.000 0.429 15 V N 2.590 122.406 119.914 -0.164 0.000 2.255 15 V HA -0.064 4.056 4.120 0.000 0.000 0.247 15 V C 1.533 177.517 176.094 -0.182 0.000 1.051 15 V CA 2.296 64.551 62.300 -0.077 0.000 1.018 15 V CB -0.472 31.346 31.823 -0.008 0.000 0.641 15 V HN 1.025 nan 8.190 nan 0.000 0.445 16 R N -0.272 120.100 120.500 -0.212 0.000 2.532 16 R HA 0.538 4.878 4.340 0.000 0.000 0.295 16 R C -0.059 176.066 176.300 -0.292 0.000 0.968 16 R CA 0.671 56.633 56.100 -0.231 0.000 0.916 16 R CB 1.428 31.616 30.300 -0.187 0.000 1.124 16 R HN 0.534 nan 8.270 nan 0.000 0.463 17 G N 2.015 110.618 108.800 -0.328 0.000 2.661 17 G HA2 -0.207 3.753 3.960 0.000 0.000 0.685 17 G HA3 -0.207 3.753 3.960 0.000 0.000 0.685 17 G C -1.835 172.680 174.900 -0.642 0.000 1.298 17 G CA -0.691 44.235 45.100 -0.289 0.000 0.855 17 G HN 0.518 nan 8.290 nan 0.000 0.560 18 Y N -0.764 119.545 120.300 0.015 0.000 2.447 18 Y HA 0.668 5.218 4.550 0.000 0.000 0.325 18 Y C 0.498 176.407 175.900 0.016 0.000 0.976 18 Y CA -0.623 57.474 58.100 -0.005 0.000 1.280 18 Y CB 1.970 40.431 38.460 0.001 0.000 1.104 18 Y HN 0.660 nan 8.280 nan 0.000 0.486 19 V N 1.681 121.599 119.914 0.006 0.000 3.177 19 V HA 0.711 4.831 4.120 0.000 0.000 0.287 19 V C 0.225 176.271 176.094 -0.080 0.000 1.465 19 V CA -0.144 62.144 62.300 -0.021 0.000 1.020 19 V CB 1.775 33.568 31.823 -0.050 0.000 1.152 19 V HN 0.948 nan 8.190 nan 0.000 0.448 20 G N 4.165 112.934 108.800 -0.053 0.000 2.552 20 G HA2 -0.344 3.616 3.960 0.000 0.000 0.265 20 G HA3 -0.344 3.616 3.960 0.000 0.000 0.265 20 G C 0.739 175.645 174.900 0.010 0.000 1.234 20 G CA 1.084 46.161 45.100 -0.037 0.000 0.944 20 G HN 0.986 nan 8.290 nan 0.000 0.568 21 N N 0.044 118.755 118.700 0.019 0.000 2.272 21 N HA -0.096 4.644 4.740 0.000 0.000 0.185 21 N C 2.437 177.984 175.510 0.062 0.000 1.014 21 N CA 1.162 54.247 53.050 0.059 0.000 0.870 21 N CB -0.103 38.438 38.487 0.090 0.000 0.975 21 N HN 0.368 nan 8.380 nan 0.000 0.433 22 R N 0.345 120.836 120.500 -0.015 0.000 2.096 22 R HA -0.038 4.302 4.340 0.000 0.000 0.235 22 R C 1.738 178.125 176.300 0.147 0.000 1.127 22 R CA 1.114 57.190 56.100 -0.038 0.000 0.968 22 R CB -0.426 29.697 30.300 -0.295 0.000 0.861 22 R HN 0.259 nan 8.270 nan 0.000 0.440 23 A N -0.208 122.700 122.820 0.146 0.000 2.147 23 A HA 0.253 4.573 4.320 0.000 0.000 0.211 23 A C 2.004 179.690 177.584 0.171 0.000 1.160 23 A CA 0.902 53.075 52.037 0.227 0.000 0.781 23 A CB 0.083 19.189 19.000 0.176 0.000 0.842 23 A HN 0.283 nan 8.150 nan 0.000 0.475 24 A N -0.942 121.953 122.820 0.125 0.000 1.997 24 A HA 0.122 4.442 4.320 0.000 0.000 0.212 24 A C 2.142 179.774 177.584 0.079 0.000 1.178 24 A CA 1.696 53.782 52.037 0.082 0.000 0.698 24 A CB -0.691 18.343 19.000 0.055 0.000 0.842 24 A HN 0.338 nan 8.150 nan 0.000 0.458 25 T N -0.533 114.093 114.554 0.120 0.000 2.812 25 T HA -0.072 4.278 4.350 0.000 0.000 0.264 25 T C 1.630 176.420 174.700 0.150 0.000 1.042 25 T CA 1.377 63.548 62.100 0.118 0.000 1.140 25 T CB -0.400 68.550 68.868 0.136 0.000 0.870 25 T HN 0.372 nan 8.240 nan 0.000 0.445 26 F N 3.187 123.176 119.950 0.065 0.000 2.046 26 F HA -0.030 4.497 4.527 0.000 0.000 0.297 26 F C -1.004 174.809 175.800 0.022 0.000 1.123 26 F CA 0.909 58.942 58.000 0.054 0.000 1.199 26 F CB -1.351 37.690 39.000 0.069 0.000 0.972 26 F HN 0.111 nan 8.300 nan 0.000 0.474 27 P HA -0.241 nan 4.420 nan 0.000 0.214 27 P C 2.154 179.377 177.300 -0.128 0.000 1.169 27 P CA 2.205 65.281 63.100 -0.041 0.000 0.908 27 P CB -0.214 31.498 31.700 0.020 0.000 0.791 28 L N -1.260 119.899 121.223 -0.106 0.000 2.079 28 L HA -0.250 4.090 4.340 0.000 0.000 0.210 28 L C 2.679 179.543 176.870 -0.009 0.000 1.081 28 L CA 1.654 56.434 54.840 -0.100 0.000 0.752 28 L CB -0.941 41.028 42.059 -0.149 0.000 0.896 28 L HN 0.095 nan 8.230 nan 0.000 0.433 29 Q N -0.324 119.430 119.800 -0.076 0.000 1.994 29 Q HA -0.167 4.173 4.340 0.000 0.000 0.198 29 Q C 2.320 178.207 176.000 -0.187 0.000 0.976 29 Q CA 1.817 57.559 55.803 -0.101 0.000 0.828 29 Q CB -0.367 28.311 28.738 -0.100 0.000 0.894 29 Q HN 0.549 nan 8.270 nan 0.000 0.432 30 V N -1.083 118.611 119.914 -0.366 0.000 3.026 30 V HA -0.145 3.975 4.120 0.000 0.000 0.265 30 V C 1.663 177.642 176.094 -0.191 0.000 1.121 30 V CA 1.378 63.470 62.300 -0.347 0.000 1.142 30 V CB -0.568 30.931 31.823 -0.541 0.000 0.730 30 V HN 0.270 nan 8.190 nan 0.000 0.503 31 L N 0.484 121.616 121.223 -0.150 0.000 2.509 31 L HA 0.434 4.774 4.340 0.000 0.000 0.222 31 L C 2.042 178.833 176.870 -0.132 0.000 1.123 31 L CA 0.936 55.710 54.840 -0.110 0.000 0.856 31 L CB -0.015 41.983 42.059 -0.100 0.000 0.985 31 L HN 0.635 nan 8.230 nan 0.000 0.456 32 G N -0.892 107.827 108.800 -0.135 0.000 2.231 32 G HA2 -0.242 3.718 3.960 0.000 0.000 0.206 32 G HA3 -0.242 3.718 3.960 0.000 0.000 0.206 32 G C 0.144 174.851 174.900 -0.323 0.000 0.996 32 G CA -0.600 44.355 45.100 -0.240 0.000 0.645 32 G HN 0.079 nan 8.290 nan 0.000 0.498 33 F N 1.412 121.250 119.950 -0.187 0.000 2.410 33 F HA 0.615 5.142 4.527 0.000 0.000 0.334 33 F C 0.819 176.559 175.800 -0.100 0.000 1.134 33 F CA -0.453 57.444 58.000 -0.170 0.000 1.227 33 F CB 0.957 39.820 39.000 -0.229 0.000 1.194 33 F HN 0.017 nan 8.300 nan 0.000 0.571 34 E N 1.778 122.041 120.200 0.105 0.000 2.130 34 E HA 0.412 4.763 4.350 0.000 0.000 0.284 34 E C -1.337 175.341 176.600 0.130 0.000 1.018 34 E CA -0.299 56.148 56.400 0.079 0.000 0.817 34 E CB 0.705 30.434 29.700 0.049 0.000 1.078 34 E HN 0.333 nan 8.360 nan 0.000 0.396 35 V N 4.266 124.244 119.914 0.107 0.000 2.532 35 V HA 0.375 4.495 4.120 0.000 0.000 0.295 35 V C -0.496 175.675 176.094 0.129 0.000 1.041 35 V CA -0.813 61.555 62.300 0.113 0.000 0.926 35 V CB 1.851 33.720 31.823 0.077 0.000 0.992 35 V HN 0.628 nan 8.190 nan 0.000 0.457 36 D N 3.061 123.555 120.400 0.158 0.000 2.425 36 D HA 0.670 5.310 4.640 0.000 0.000 0.240 36 D C -0.269 176.086 176.300 0.092 0.000 1.080 36 D CA 0.113 54.214 54.000 0.169 0.000 0.836 36 D CB 1.771 42.780 40.800 0.348 0.000 1.125 36 D HN 0.807 nan 8.370 nan 0.000 0.525 37 A N 2.226 125.095 122.820 0.082 0.000 2.288 37 A HA 0.640 4.960 4.320 0.000 0.000 0.320 37 A C -0.628 176.994 177.584 0.064 0.000 1.217 37 A CA -0.605 51.472 52.037 0.066 0.000 0.840 37 A CB 0.956 20.000 19.000 0.074 0.000 1.179 37 A HN 0.375 nan 8.150 nan 0.000 0.504 38 V N 4.007 123.961 119.914 0.067 0.000 2.409 38 V HA 0.268 4.388 4.120 0.000 0.000 0.291 38 V C -0.617 175.534 176.094 0.094 0.000 1.020 38 V CA -0.947 61.407 62.300 0.090 0.000 0.848 38 V CB 1.574 33.468 31.823 0.119 0.000 0.990 38 V HN 0.860 nan 8.190 nan 0.000 0.430 39 N N 2.983 121.717 118.700 0.056 0.000 2.462 39 N HA 0.124 4.864 4.740 0.000 0.000 0.242 39 N C 1.296 176.782 175.510 -0.040 0.000 1.010 39 N CA 0.026 53.086 53.050 0.016 0.000 0.939 39 N CB 1.819 40.291 38.487 -0.025 0.000 1.127 39 N HN 0.785 nan 8.380 nan 0.000 0.509 40 S N 0.738 116.379 115.700 -0.100 0.000 2.442 40 S HA -0.055 4.415 4.470 0.000 0.000 0.236 40 S C 0.951 175.330 174.600 -0.368 0.000 1.007 40 S CA 0.616 58.556 58.200 -0.432 0.000 0.965 40 S CB -0.283 62.619 63.200 -0.496 0.000 0.773 40 S HN 0.415 nan 8.310 nan 0.000 0.504 41 V N -2.580 117.174 119.914 -0.266 0.000 3.242 41 V HA 0.656 4.776 4.120 0.000 0.000 0.298 41 V C -1.522 174.365 176.094 -0.344 0.000 1.352 41 V CA -1.105 60.985 62.300 -0.350 0.000 1.052 41 V CB 1.877 33.275 31.823 -0.708 0.000 1.101 41 V HN 0.208 nan 8.190 nan 0.000 0.446 42 Q N 1.615 121.268 119.800 -0.244 0.000 2.414 42 Q HA 0.632 4.972 4.340 0.000 0.000 0.256 42 Q C -2.218 173.888 176.000 0.177 0.000 0.974 42 Q CA -0.437 55.346 55.803 -0.034 0.000 0.723 42 Q CB 1.384 30.145 28.738 0.037 0.000 1.281 42 Q HN 0.725 nan 8.270 nan 0.000 0.470 43 F N -0.053 119.954 119.950 0.094 0.000 2.572 43 F HA 0.369 4.896 4.527 0.000 0.000 0.342 43 F C 1.713 177.532 175.800 0.032 0.000 1.064 43 F CA -0.909 57.157 58.000 0.111 0.000 1.008 43 F CB 1.217 40.306 39.000 0.148 0.000 1.303 43 F HN 0.620 nan 8.300 nan 0.000 0.492 44 S N 0.340 116.188 115.700 0.245 0.000 2.368 44 S HA -0.049 4.421 4.470 0.000 0.000 0.224 44 S C 0.233 174.785 174.600 -0.080 0.000 1.029 44 S CA 1.318 59.547 58.200 0.048 0.000 0.988 44 S CB -0.801 62.402 63.200 0.006 0.000 0.838 44 S HN 0.830 nan 8.310 nan 0.000 0.462 45 N N -0.210 118.436 118.700 -0.090 0.000 3.522 45 N HA 0.405 5.145 4.740 0.000 0.000 0.328 45 N C -1.153 174.264 175.510 -0.155 0.000 1.623 45 N CA -0.833 52.016 53.050 -0.335 0.000 0.812 45 N CB 0.132 38.054 38.487 -0.942 0.000 2.008 45 N HN 0.424 nan 8.380 nan 0.000 0.601 46 H N -2.464 116.508 119.070 -0.164 0.000 2.481 46 H HA 0.389 4.945 4.556 0.000 0.000 0.339 46 H C 0.743 176.025 175.328 -0.078 0.000 1.131 46 H CA -0.083 55.895 56.048 -0.117 0.000 1.301 46 H CB 0.781 30.485 29.762 -0.097 0.000 1.476 46 H HN 0.726 nan 8.280 nan 0.000 0.529 47 T N -0.631 113.807 114.554 -0.192 0.000 2.969 47 T HA -0.159 4.191 4.350 0.000 0.000 0.271 47 T C 2.030 176.769 174.700 0.065 0.000 1.127 47 T CA 0.938 62.785 62.100 -0.422 0.000 1.102 47 T CB -0.877 67.494 68.868 -0.828 0.000 0.855 47 T HN 0.809 nan 8.240 nan 0.000 0.536 48 G N -0.311 108.762 108.800 0.454 0.000 2.471 48 G HA2 0.045 4.005 3.960 0.000 0.000 0.219 48 G HA3 0.045 4.005 3.960 0.000 0.000 0.219 48 G C 0.241 175.236 174.900 0.157 0.000 1.125 48 G CA -0.166 45.126 45.100 0.320 0.000 0.775 48 G HN 0.597 nan 8.290 nan 0.000 0.548 49 Y N 0.405 120.694 120.300 -0.018 0.000 2.326 49 Y HA 0.198 4.749 4.550 0.000 0.000 0.333 49 Y C 2.084 177.988 175.900 0.007 0.000 1.240 49 Y CA -0.162 57.909 58.100 -0.048 0.000 1.365 49 Y CB 1.204 39.611 38.460 -0.087 0.000 1.289 49 Y HN -0.020 nan 8.280 nan 0.000 0.548 50 S N -0.006 115.737 115.700 0.072 0.000 2.374 50 S HA -0.165 4.305 4.470 0.000 0.000 0.227 50 S C 0.075 174.481 174.600 -0.324 0.000 1.037 50 S CA 1.188 59.273 58.200 -0.193 0.000 1.024 50 S CB -0.330 62.648 63.200 -0.371 0.000 0.861 50 S HN 0.530 nan 8.310 nan 0.000 0.456 51 H N -0.949 118.218 119.070 0.162 0.000 2.679 51 H HA 0.457 5.013 4.556 0.000 0.000 0.367 51 H C -0.648 174.782 175.328 0.170 0.000 1.162 51 H CA -0.837 55.259 56.048 0.080 0.000 1.181 51 H CB 1.462 31.221 29.762 -0.005 0.000 1.693 51 H HN 0.464 nan 8.280 nan 0.000 0.538 52 W N 0.895 122.206 121.300 0.019 0.000 3.800 52 W HA 0.481 5.141 4.660 0.000 0.000 0.299 52 W C -2.079 174.340 176.519 -0.167 0.000 1.231 52 W CA -0.807 56.479 57.345 -0.099 0.000 1.232 52 W CB 1.051 30.428 29.460 -0.139 0.000 1.291 52 W HN 0.433 nan 8.180 nan 0.000 0.514 53 K N 1.868 122.191 120.400 -0.129 0.000 2.433 53 K HA 0.873 5.193 4.320 0.000 0.000 0.252 53 K C -0.092 176.508 176.600 0.000 0.000 1.015 53 K CA -0.789 55.334 56.287 -0.273 0.000 0.860 53 K CB 2.723 35.116 32.500 -0.179 0.000 1.359 53 K HN 0.867 nan 8.250 nan 0.000 0.452 54 G N 0.352 109.170 108.800 0.030 0.000 2.341 54 G HA2 0.083 4.043 3.960 0.000 0.000 0.293 54 G HA3 0.083 4.043 3.960 0.000 0.000 0.293 54 G C -2.047 173.055 174.900 0.337 0.000 1.298 54 G CA -0.758 44.542 45.100 0.333 0.000 0.868 54 G HN 0.423 nan 8.290 nan 0.000 0.540 55 Q N -0.763 119.278 119.800 0.403 0.000 2.359 55 Q HA 0.831 5.171 4.340 0.000 0.000 0.275 55 Q C -0.793 175.404 176.000 0.327 0.000 1.082 55 Q CA -1.025 54.948 55.803 0.284 0.000 0.849 55 Q CB 2.402 31.226 28.738 0.143 0.000 1.377 55 Q HN 0.832 nan 8.270 nan 0.000 0.452 56 V N 0.613 120.660 119.914 0.222 0.000 3.001 56 V HA 0.512 4.632 4.120 0.000 0.000 0.314 56 V C -0.627 175.489 176.094 0.038 0.000 1.099 56 V CA -0.950 61.431 62.300 0.136 0.000 0.989 56 V CB 1.926 33.867 31.823 0.197 0.000 1.040 56 V HN 0.621 nan 8.190 nan 0.000 0.434 57 L N 2.723 123.904 121.223 -0.069 0.000 2.334 57 L HA 0.614 4.955 4.340 0.000 0.000 0.272 57 L C -0.114 176.784 176.870 0.048 0.000 1.020 57 L CA -0.065 54.763 54.840 -0.019 0.000 0.812 57 L CB 1.774 43.818 42.059 -0.026 0.000 1.264 57 L HN 0.951 nan 8.230 nan 0.000 0.439 58 N N -1.589 117.207 118.700 0.160 0.000 2.457 58 N HA 0.338 5.078 4.740 0.000 0.000 0.290 58 N C 0.571 176.237 175.510 0.261 0.000 1.232 58 N CA -0.342 52.831 53.050 0.205 0.000 0.852 58 N CB 0.846 39.405 38.487 0.120 0.000 1.313 58 N HN 0.452 nan 8.380 nan 0.000 0.522 59 S N -0.590 115.226 115.700 0.194 0.000 2.409 59 S HA -0.289 4.181 4.470 0.000 0.000 0.237 59 S C 0.792 175.425 174.600 0.055 0.000 1.060 59 S CA 1.735 59.981 58.200 0.076 0.000 1.052 59 S CB -0.636 62.579 63.200 0.024 0.000 0.871 59 S HN 0.674 nan 8.310 nan 0.000 0.465 60 D N 1.495 121.939 120.400 0.073 0.000 2.123 60 D HA -0.030 4.610 4.640 0.000 0.000 0.200 60 D C 2.175 178.520 176.300 0.075 0.000 0.976 60 D CA 1.189 55.224 54.000 0.059 0.000 0.831 60 D CB -0.382 40.449 40.800 0.052 0.000 0.974 60 D HN 0.627 nan 8.370 nan 0.000 0.469 61 E N 0.221 120.485 120.200 0.106 0.000 2.110 61 E HA -0.143 4.207 4.350 0.000 0.000 0.193 61 E C 2.075 178.759 176.600 0.140 0.000 0.988 61 E CA 0.363 56.831 56.400 0.115 0.000 0.804 61 E CB -0.063 29.711 29.700 0.124 0.000 0.745 61 E HN 0.152 nan 8.360 nan 0.000 0.458 62 L N 1.455 122.783 121.223 0.175 0.000 2.056 62 L HA -0.177 4.163 4.340 0.000 0.000 0.207 62 L C 2.458 179.363 176.870 0.060 0.000 1.078 62 L CA 1.775 56.685 54.840 0.116 0.000 0.749 62 L CB -0.524 41.462 42.059 -0.122 0.000 0.901 62 L HN -0.028 nan 8.230 nan 0.000 0.433 63 Q N 0.196 120.021 119.800 0.041 0.000 2.045 63 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 63 Q C 2.174 178.230 176.000 0.094 0.000 0.991 63 Q CA 2.352 58.195 55.803 0.067 0.000 0.851 63 Q CB -0.353 28.409 28.738 0.041 0.000 0.911 63 Q HN 0.630 nan 8.270 nan 0.000 0.418 64 E N -0.464 119.778 120.200 0.070 0.000 2.068 64 E HA -0.255 4.095 4.350 0.000 0.000 0.207 64 E C 1.988 178.622 176.600 0.057 0.000 1.032 64 E CA 1.829 58.261 56.400 0.053 0.000 0.839 64 E CB -0.323 29.407 29.700 0.050 0.000 0.758 64 E HN 0.401 nan 8.360 nan 0.000 0.457 65 L N -0.416 120.855 121.223 0.081 0.000 1.970 65 L HA -0.241 4.099 4.340 0.000 0.000 0.212 65 L C 2.589 179.517 176.870 0.097 0.000 1.071 65 L CA 1.565 56.456 54.840 0.084 0.000 0.751 65 L CB -0.740 41.383 42.059 0.107 0.000 0.889 65 L HN 0.241 nan 8.230 nan 0.000 0.432 66 Y N 1.289 121.587 120.300 -0.003 0.000 2.128 66 Y HA -0.322 4.228 4.550 0.000 0.000 0.284 66 Y C 2.355 178.252 175.900 -0.004 0.000 1.154 66 Y CA 1.843 59.939 58.100 -0.007 0.000 1.149 66 Y CB -0.408 38.029 38.460 -0.038 0.000 0.976 66 Y HN 0.249 nan 8.280 nan 0.000 0.505 67 D N -0.688 119.707 120.400 -0.009 0.000 2.123 67 D HA -0.165 4.475 4.640 0.000 0.000 0.196 67 D C 2.411 178.635 176.300 -0.126 0.000 0.992 67 D CA 1.546 55.496 54.000 -0.083 0.000 0.833 67 D CB -0.983 39.810 40.800 -0.012 0.000 0.954 67 D HN 0.503 nan 8.370 nan 0.000 0.455 68 G N 0.795 109.551 108.800 -0.073 0.000 2.514 68 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 68 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 68 G C 1.750 176.580 174.900 -0.116 0.000 1.198 68 G CA 0.824 45.880 45.100 -0.073 0.000 0.780 68 G HN 0.283 nan 8.290 nan 0.000 0.565 69 L N 0.001 121.147 121.223 -0.127 0.000 2.017 69 L HA -0.063 4.277 4.340 0.000 0.000 0.208 69 L C 2.764 179.492 176.870 -0.237 0.000 1.073 69 L CA 1.520 56.275 54.840 -0.143 0.000 0.745 69 L CB -0.415 41.588 42.059 -0.093 0.000 0.894 69 L HN 0.149 nan 8.230 nan 0.000 0.432 70 K N 1.063 121.241 120.400 -0.369 0.000 1.987 70 K HA -0.193 4.127 4.320 0.000 0.000 0.216 70 K C 1.980 178.408 176.600 -0.287 0.000 1.051 70 K CA 1.805 57.882 56.287 -0.350 0.000 0.942 70 K CB -0.810 31.466 32.500 -0.373 0.000 0.722 70 K HN 0.125 nan 8.250 nan 0.000 0.444 71 L N 0.794 121.859 121.223 -0.263 0.000 2.151 71 L HA -0.263 4.077 4.340 0.000 0.000 0.215 71 L C 1.724 178.297 176.870 -0.495 0.000 1.084 71 L CA 1.449 56.106 54.840 -0.304 0.000 0.764 71 L CB -0.503 41.445 42.059 -0.185 0.000 0.891 71 L HN 0.324 nan 8.230 nan 0.000 0.435 72 N N -1.677 116.799 118.700 -0.374 0.000 2.336 72 N HA -0.043 4.697 4.740 0.000 0.000 0.189 72 N C -0.138 175.222 175.510 -0.249 0.000 1.113 72 N CA 0.212 53.073 53.050 -0.314 0.000 0.858 72 N CB 0.200 38.604 38.487 -0.138 0.000 0.970 72 N HN 0.342 nan 8.380 nan 0.000 0.471 73 H N -1.319 117.704 119.070 -0.079 0.000 2.886 73 H HA -0.075 4.481 4.556 0.000 0.000 0.294 73 H C 0.598 175.873 175.328 -0.090 0.000 1.246 73 H CA 0.757 56.758 56.048 -0.079 0.000 1.142 73 H CB -1.992 27.734 29.762 -0.059 0.000 1.358 73 H HN 0.129 nan 8.280 nan 0.000 0.406 74 V N -1.601 118.293 119.914 -0.034 0.000 3.276 74 V HA 0.109 4.229 4.120 0.000 0.000 0.319 74 V C 1.215 177.221 176.094 -0.145 0.000 1.427 74 V CA 0.176 62.428 62.300 -0.080 0.000 1.102 74 V CB 0.662 32.447 31.823 -0.064 0.000 1.020 74 V HN 0.407 nan 8.190 nan 0.000 0.456 75 N N 1.793 120.435 118.700 -0.097 0.000 3.245 75 N HA 0.173 4.913 4.740 0.000 0.000 0.296 75 N C -0.354 175.128 175.510 -0.046 0.000 1.254 75 N CA 0.054 53.108 53.050 0.007 0.000 1.190 75 N CB 0.306 38.747 38.487 -0.077 0.000 1.460 75 N HN 0.728 nan 8.380 nan 0.000 0.538 76 Q N 1.406 120.947 119.800 -0.433 0.000 2.275 76 Q HA 0.380 4.720 4.340 0.000 0.000 0.266 76 Q C -1.342 174.267 176.000 -0.651 0.000 1.002 76 Q CA -0.551 55.061 55.803 -0.318 0.000 0.761 76 Q CB 1.523 30.148 28.738 -0.189 0.000 1.255 76 Q HN 0.379 nan 8.270 nan 0.000 0.446 77 Y N -0.166 120.166 120.300 0.052 0.000 2.686 77 Y HA 0.392 4.943 4.550 0.000 0.000 0.330 77 Y C 0.670 176.602 175.900 0.055 0.000 1.082 77 Y CA -0.831 57.308 58.100 0.065 0.000 1.158 77 Y CB 1.460 39.963 38.460 0.072 0.000 1.333 77 Y HN 0.511 nan 8.280 nan 0.000 0.519 78 D N -1.295 119.266 120.400 0.269 0.000 2.457 78 D HA 0.101 4.741 4.640 0.000 0.000 0.254 78 D C -0.854 175.417 176.300 -0.049 0.000 1.097 78 D CA 0.813 54.893 54.000 0.133 0.000 0.870 78 D CB 0.940 41.884 40.800 0.239 0.000 1.253 78 D HN 0.317 nan 8.370 nan 0.000 0.500 79 Y N -0.228 120.167 120.300 0.158 0.000 2.638 79 Y HA 0.492 5.042 4.550 0.000 0.000 0.339 79 Y C -0.459 175.474 175.900 0.056 0.000 1.084 79 Y CA -0.958 57.202 58.100 0.099 0.000 1.068 79 Y CB 2.258 40.739 38.460 0.035 0.000 1.294 79 Y HN -0.426 nan 8.280 nan 0.000 0.480 80 V N 2.549 122.599 119.914 0.226 0.000 2.733 80 V HA 0.486 4.606 4.120 0.000 0.000 0.306 80 V C -1.684 174.535 176.094 0.208 0.000 1.084 80 V CA -0.644 61.689 62.300 0.056 0.000 0.905 80 V CB 2.239 33.948 31.823 -0.190 0.000 1.010 80 V HN 0.488 nan 8.190 nan 0.000 0.424 81 L N 5.034 126.327 121.223 0.117 0.000 2.409 81 L HA 0.926 5.266 4.340 0.000 0.000 0.272 81 L C -0.124 176.844 176.870 0.164 0.000 0.980 81 L CA 0.212 55.154 54.840 0.170 0.000 0.826 81 L CB 2.170 44.269 42.059 0.067 0.000 1.268 81 L HN 0.906 nan 8.230 nan 0.000 0.407 82 T N 1.220 115.937 114.554 0.273 0.000 2.900 82 T HA 0.965 5.315 4.350 0.000 0.000 0.295 82 T C -0.184 174.667 174.700 0.250 0.000 1.044 82 T CA -0.044 62.201 62.100 0.243 0.000 0.995 82 T CB 1.899 70.936 68.868 0.281 0.000 1.072 82 T HN 0.840 nan 8.240 nan 0.000 0.473 83 G N 0.457 109.402 108.800 0.241 0.000 3.198 83 G HA2 0.421 4.382 3.960 0.000 0.000 0.166 83 G HA3 0.421 4.382 3.960 0.000 0.000 0.166 83 G C -1.105 173.968 174.900 0.289 0.000 1.134 83 G CA -0.954 44.298 45.100 0.253 0.000 0.941 83 G HN 0.808 nan 8.290 nan 0.000 0.639 84 Y N 2.100 122.481 120.300 0.136 0.000 2.916 84 Y HA 0.317 4.867 4.550 0.000 0.000 0.344 84 Y C -0.004 175.941 175.900 0.075 0.000 1.282 84 Y CA 1.408 59.573 58.100 0.108 0.000 1.604 84 Y CB 0.105 38.574 38.460 0.013 0.000 1.207 84 Y HN 0.366 nan 8.280 nan 0.000 0.561 85 T N 6.944 121.315 114.554 -0.304 0.000 2.889 85 T HA 0.397 4.747 4.350 0.000 0.000 0.315 85 T C 0.157 174.684 174.700 -0.288 0.000 1.291 85 T CA -1.001 60.979 62.100 -0.200 0.000 1.028 85 T CB 1.826 70.721 68.868 0.044 0.000 1.235 85 T HN 0.620 nan 8.240 nan 0.000 0.491 86 R N 0.005 120.424 120.500 -0.134 0.000 2.509 86 R HA 0.211 4.551 4.340 0.000 0.000 0.297 86 R C -0.446 175.877 176.300 0.038 0.000 0.951 86 R CA -0.316 55.766 56.100 -0.030 0.000 1.103 86 R CB 0.630 30.985 30.300 0.091 0.000 1.283 86 R HN 0.435 nan 8.270 nan 0.000 0.534 87 D N 1.673 122.097 120.400 0.040 0.000 2.392 87 D HA 0.043 4.683 4.640 0.000 0.000 0.228 87 D C 0.647 177.016 176.300 0.114 0.000 1.074 87 D CA -0.103 53.954 54.000 0.095 0.000 0.838 87 D CB 1.523 42.401 40.800 0.129 0.000 1.067 87 D HN -0.069 nan 8.370 nan 0.000 0.511 88 K N 2.194 122.636 120.400 0.069 0.000 2.057 88 K HA -0.137 4.183 4.320 0.000 0.000 0.207 88 K C 1.252 177.866 176.600 0.024 0.000 1.049 88 K CA 1.224 57.529 56.287 0.029 0.000 0.931 88 K CB 0.145 32.660 32.500 0.024 0.000 0.714 88 K HN 0.204 nan 8.250 nan 0.000 0.440 89 S N 0.751 116.483 115.700 0.053 0.000 2.359 89 S HA -0.153 4.317 4.470 0.000 0.000 0.224 89 S C 1.557 176.175 174.600 0.031 0.000 1.035 89 S CA 1.465 59.687 58.200 0.036 0.000 1.018 89 S CB -0.548 62.687 63.200 0.059 0.000 0.876 89 S HN 0.411 nan 8.310 nan 0.000 0.448 90 F N 2.107 122.032 119.950 -0.042 0.000 2.046 90 F HA -0.156 4.371 4.527 0.000 0.000 0.297 90 F C 2.085 177.829 175.800 -0.093 0.000 1.123 90 F CA 1.330 59.299 58.000 -0.052 0.000 1.199 90 F CB -0.624 38.359 39.000 -0.028 0.000 0.972 90 F HN 0.131 nan 8.300 nan 0.000 0.474 91 L N 0.738 121.999 121.223 0.064 0.000 1.990 91 L HA -0.163 4.177 4.340 0.000 0.000 0.213 91 L C 2.495 179.242 176.870 -0.204 0.000 1.072 91 L CA 2.227 56.996 54.840 -0.119 0.000 0.755 91 L CB -1.504 40.412 42.059 -0.238 0.000 0.889 91 L HN 0.214 nan 8.230 nan 0.000 0.432 92 A N -0.526 122.200 122.820 -0.156 0.000 1.859 92 A HA -0.355 3.965 4.320 0.000 0.000 0.217 92 A C 2.467 179.944 177.584 -0.179 0.000 1.198 92 A CA 2.720 54.672 52.037 -0.143 0.000 0.629 92 A CB -0.919 18.025 19.000 -0.094 0.000 0.830 92 A HN 0.650 nan 8.150 nan 0.000 0.446 93 M N -0.299 119.174 119.600 -0.212 0.000 2.106 93 M HA -0.161 4.319 4.480 0.000 0.000 0.259 93 M C 1.887 177.979 176.300 -0.346 0.000 1.068 93 M CA 2.204 57.346 55.300 -0.262 0.000 1.100 93 M CB -0.353 32.074 32.600 -0.289 0.000 1.351 93 M HN 0.177 nan 8.290 nan 0.000 0.404 94 V N -0.003 119.661 119.914 -0.417 0.000 2.324 94 V HA -0.296 3.824 4.120 0.000 0.000 0.250 94 V C 2.364 178.252 176.094 -0.344 0.000 1.060 94 V CA 1.946 63.990 62.300 -0.426 0.000 1.042 94 V CB -0.843 30.763 31.823 -0.362 0.000 0.650 94 V HN 0.482 nan 8.190 nan 0.000 0.450 95 V N 0.282 120.048 119.914 -0.247 0.000 2.233 95 V HA -0.296 3.824 4.120 0.000 0.000 0.247 95 V C 2.291 178.276 176.094 -0.181 0.000 1.050 95 V CA 2.390 64.585 62.300 -0.174 0.000 1.010 95 V CB -0.874 30.886 31.823 -0.105 0.000 0.637 95 V HN 0.546 nan 8.190 nan 0.000 0.444 96 D N 0.155 120.450 120.400 -0.175 0.000 2.133 96 D HA -0.200 4.440 4.640 0.000 0.000 0.192 96 D C 2.018 178.199 176.300 -0.199 0.000 1.001 96 D CA 1.651 55.560 54.000 -0.152 0.000 0.844 96 D CB -0.401 40.315 40.800 -0.140 0.000 0.944 96 D HN 0.414 nan 8.370 nan 0.000 0.447 97 I N 0.463 120.838 120.570 -0.325 0.000 2.091 97 I HA -0.281 3.889 4.170 0.000 0.000 0.239 97 I C 2.424 178.352 176.117 -0.314 0.000 1.061 97 I CA 0.871 61.889 61.300 -0.470 0.000 1.317 97 I CB -0.483 37.070 38.000 -0.744 0.000 1.031 97 I HN -0.062 nan 8.210 nan 0.000 0.401 98 V N 0.567 120.287 119.914 -0.323 0.000 2.278 98 V HA -0.358 3.762 4.120 0.000 0.000 0.251 98 V C 2.445 178.456 176.094 -0.139 0.000 1.062 98 V CA 2.080 64.208 62.300 -0.285 0.000 1.038 98 V CB -0.934 30.650 31.823 -0.399 0.000 0.646 98 V HN 0.506 nan 8.190 nan 0.000 0.447 99 Q N -0.533 119.204 119.800 -0.105 0.000 2.079 99 Q HA -0.243 4.097 4.340 0.000 0.000 0.200 99 Q C 2.408 178.394 176.000 -0.024 0.000 0.974 99 Q CA 1.691 57.467 55.803 -0.045 0.000 0.840 99 Q CB -0.225 28.491 28.738 -0.036 0.000 0.898 99 Q HN 0.751 nan 8.270 nan 0.000 0.430 100 E N 0.798 120.981 120.200 -0.028 0.000 2.118 100 E HA -0.214 4.136 4.350 0.000 0.000 0.195 100 E C 1.883 178.513 176.600 0.051 0.000 0.992 100 E CA 0.858 57.272 56.400 0.023 0.000 0.804 100 E CB 0.006 29.741 29.700 0.059 0.000 0.741 100 E HN 0.321 nan 8.360 nan 0.000 0.458 101 L N 0.327 121.577 121.223 0.045 0.000 2.072 101 L HA -0.129 4.211 4.340 0.000 0.000 0.205 101 L C 2.659 179.557 176.870 0.047 0.000 1.079 101 L CA 1.053 55.940 54.840 0.078 0.000 0.752 101 L CB -0.326 41.786 42.059 0.088 0.000 0.906 101 L HN 0.016 nan 8.230 nan 0.000 0.436 102 K N -0.291 120.120 120.400 0.018 0.000 2.152 102 K HA -0.224 4.096 4.320 0.000 0.000 0.206 102 K C 2.206 178.818 176.600 0.020 0.000 1.048 102 K CA 1.253 57.551 56.287 0.018 0.000 0.933 102 K CB 0.015 32.525 32.500 0.016 0.000 0.721 102 K HN 0.185 nan 8.250 nan 0.000 0.447 103 Q N 0.785 120.597 119.800 0.021 0.000 2.016 103 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 103 Q C 1.952 177.965 176.000 0.022 0.000 0.978 103 Q CA 1.589 57.404 55.803 0.019 0.000 0.833 103 Q CB -0.003 28.746 28.738 0.020 0.000 0.895 103 Q HN 0.308 nan 8.270 nan 0.000 0.427 104 Q N -0.093 119.726 119.800 0.031 0.000 2.061 104 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 104 Q C 0.408 176.421 176.000 0.022 0.000 0.984 104 Q CA 1.080 56.901 55.803 0.029 0.000 0.846 104 Q CB -0.140 28.625 28.738 0.044 0.000 0.902 104 Q HN 0.291 nan 8.270 nan 0.000 0.421 105 N N 0.063 118.779 118.700 0.027 0.000 2.573 105 N HA 0.145 4.885 4.740 0.000 0.000 0.262 105 N C -2.451 173.066 175.510 0.013 0.000 1.029 105 N CA -1.783 51.278 53.050 0.019 0.000 0.882 105 N CB 1.496 39.998 38.487 0.026 0.000 1.204 105 N HN -0.212 nan 8.380 nan 0.000 0.519 106 P HA -0.042 nan 4.420 nan 0.000 0.223 106 P C 0.755 178.054 177.300 -0.002 0.000 1.151 106 P CA 0.806 63.909 63.100 0.006 0.000 0.787 106 P CB 0.222 31.926 31.700 0.006 0.000 0.788 107 R N -0.940 119.555 120.500 -0.008 0.000 2.313 107 R HA 0.138 4.478 4.340 0.000 0.000 0.199 107 R C 0.905 177.165 176.300 -0.066 0.000 0.958 107 R CA -0.240 55.846 56.100 -0.024 0.000 1.047 107 R CB -0.629 29.663 30.300 -0.013 0.000 0.955 107 R HN 0.294 nan 8.270 nan 0.000 0.481 108 L N 1.589 122.780 121.223 -0.054 0.000 2.485 108 L HA 0.072 4.412 4.340 0.000 0.000 0.275 108 L C -0.521 176.274 176.870 -0.125 0.000 1.207 108 L CA 0.017 54.799 54.840 -0.096 0.000 0.855 108 L CB 0.795 42.844 42.059 -0.018 0.000 1.114 108 L HN -0.251 nan 8.230 nan 0.000 0.485 109 V N 5.781 125.531 119.914 -0.273 0.000 2.495 109 V HA 0.252 4.372 4.120 0.000 0.000 0.298 109 V C -0.768 175.367 176.094 0.069 0.000 1.031 109 V CA -0.437 61.766 62.300 -0.161 0.000 0.871 109 V CB 1.379 33.005 31.823 -0.328 0.000 0.988 109 V HN 0.663 nan 8.190 nan 0.000 0.432 110 Y N 4.602 124.902 120.300 0.000 0.000 2.356 110 Y HA 0.651 5.201 4.550 0.000 0.000 0.334 110 Y C -0.555 175.386 175.900 0.069 0.000 0.958 110 Y CA -0.968 57.154 58.100 0.037 0.000 1.196 110 Y CB 1.629 40.095 38.460 0.010 0.000 1.137 110 Y HN 0.430 nan 8.280 nan 0.000 0.485 111 V N 6.949 127.028 119.914 0.275 0.000 2.406 111 V HA 0.137 4.257 4.120 0.000 0.000 0.272 111 V C -0.228 175.820 176.094 -0.076 0.000 1.043 111 V CA -0.577 61.744 62.300 0.035 0.000 0.915 111 V CB 0.889 32.768 31.823 0.092 0.000 0.988 111 V HN 0.909 nan 8.190 nan 0.000 0.466 112 C N 5.006 124.129 119.300 -0.294 0.000 2.301 112 C HA 0.549 5.009 4.460 0.000 0.000 0.323 112 C C -0.326 174.651 174.990 -0.022 0.000 1.265 112 C CA -0.648 58.247 59.018 -0.205 0.000 1.503 112 C CB 0.411 27.872 27.740 -0.466 0.000 2.195 112 C HN 0.916 nan 8.230 nan 0.000 0.477 113 D N 7.415 127.866 120.400 0.085 0.000 2.428 113 D HA 0.335 4.975 4.640 0.000 0.000 0.221 113 D C -1.936 174.393 176.300 0.048 0.000 1.123 113 D CA -1.964 52.083 54.000 0.078 0.000 0.869 113 D CB 1.370 42.243 40.800 0.121 0.000 1.032 113 D HN 0.491 nan 8.370 nan 0.000 0.506 114 P HA 0.004 nan 4.420 nan 0.000 0.235 114 P C -0.229 176.815 177.300 -0.426 0.000 1.765 114 P CA -0.270 62.587 63.100 -0.406 0.000 1.034 114 P CB -0.028 31.469 31.700 -0.339 0.000 1.984 115 V N 3.929 123.706 119.914 -0.229 0.000 2.421 115 V HA 0.081 4.201 4.120 0.000 0.000 0.271 115 V C 1.526 177.534 176.094 -0.143 0.000 1.031 115 V CA 0.910 63.183 62.300 -0.046 0.000 1.032 115 V CB 0.112 32.054 31.823 0.198 0.000 1.009 115 V HN 0.426 nan 8.190 nan 0.000 0.477 116 M N 2.990 122.466 119.600 -0.206 0.000 2.049 116 M HA 0.392 4.872 4.480 0.000 0.000 0.223 116 M C 0.824 176.864 176.300 -0.433 0.000 1.356 116 M CA 0.580 55.743 55.300 -0.229 0.000 1.017 116 M CB 1.394 33.825 32.600 -0.280 0.000 1.639 116 M HN 0.703 nan 8.290 nan 0.000 0.583 117 G N -0.401 108.062 108.800 -0.561 0.000 2.687 117 G HA2 0.510 4.470 3.960 0.000 0.000 0.291 117 G HA3 0.510 4.470 3.960 0.000 0.000 0.291 117 G C -2.363 172.182 174.900 -0.591 0.000 1.420 117 G CA -0.302 44.368 45.100 -0.716 0.000 0.796 117 G HN 0.015 nan 8.290 nan 0.000 0.485 118 D N -0.607 119.475 120.400 -0.531 0.000 2.362 118 D HA 0.450 5.090 4.640 0.000 0.000 0.247 118 D C 0.236 176.226 176.300 -0.517 0.000 1.050 118 D CA -0.408 53.427 54.000 -0.275 0.000 0.839 118 D CB 1.706 42.497 40.800 -0.014 0.000 1.283 118 D HN 0.385 nan 8.370 nan 0.000 0.477 119 Q N 1.893 121.529 119.800 -0.274 0.000 2.936 119 Q HA 0.243 4.583 4.340 0.000 0.000 0.383 119 Q C -0.309 175.597 176.000 -0.157 0.000 1.167 119 Q CA -0.671 54.979 55.803 -0.255 0.000 1.038 119 Q CB 0.132 28.849 28.738 -0.036 0.000 1.409 119 Q HN 0.248 nan 8.270 nan 0.000 0.448 120 R N -0.032 120.364 120.500 -0.174 0.000 2.540 120 R HA 0.476 4.816 4.340 0.000 0.000 0.287 120 R C -0.698 175.542 176.300 -0.099 0.000 0.980 120 R CA -0.536 55.501 56.100 -0.104 0.000 0.966 120 R CB 0.501 30.753 30.300 -0.079 0.000 1.106 120 R HN 0.257 nan 8.270 nan 0.000 0.480 121 N N 0.396 119.054 118.700 -0.070 0.000 2.776 121 N HA -0.201 4.539 4.740 0.000 0.000 0.249 121 N C 0.244 175.722 175.510 -0.053 0.000 1.111 121 N CA 1.593 54.608 53.050 -0.058 0.000 0.711 121 N CB -1.046 37.406 38.487 -0.058 0.000 1.065 121 N HN 1.158 nan 8.380 nan 0.000 0.556 122 G N -0.421 108.350 108.800 -0.049 0.000 3.050 122 G HA2 -0.234 3.726 3.960 0.000 0.000 0.234 122 G HA3 -0.234 3.726 3.960 0.000 0.000 0.234 122 G C -0.908 173.965 174.900 -0.045 0.000 1.521 122 G CA -0.040 45.038 45.100 -0.036 0.000 1.090 122 G HN 0.591 nan 8.290 nan 0.000 0.556 123 E N 1.126 121.297 120.200 -0.048 0.000 2.222 123 E HA 0.626 4.976 4.350 0.000 0.000 0.272 123 E C 0.511 177.016 176.600 -0.158 0.000 0.982 123 E CA -0.413 55.956 56.400 -0.051 0.000 0.842 123 E CB 1.992 31.695 29.700 0.006 0.000 1.144 123 E HN 0.942 nan 8.360 nan 0.000 0.397 124 G N 0.520 109.109 108.800 -0.351 0.000 2.828 124 G HA2 0.698 4.658 3.960 0.000 0.000 0.244 124 G HA3 0.698 4.658 3.960 0.000 0.000 0.244 124 G C -1.201 173.346 174.900 -0.587 0.000 1.365 124 G CA -0.480 44.229 45.100 -0.652 0.000 1.041 124 G HN 0.704 nan 8.290 nan 0.000 0.560 125 A N -1.078 121.354 122.820 -0.646 0.000 2.572 125 A HA 0.701 5.021 4.320 0.000 0.000 0.295 125 A C -0.346 177.176 177.584 -0.104 0.000 1.072 125 A CA -0.656 51.279 52.037 -0.171 0.000 0.691 125 A CB 1.254 20.217 19.000 -0.062 0.000 1.291 125 A HN 0.586 nan 8.150 nan 0.000 0.404 126 M N 1.257 120.963 119.600 0.177 0.000 2.241 126 M HA 0.250 4.731 4.480 0.000 0.000 0.335 126 M C -0.227 176.128 176.300 0.092 0.000 1.122 126 M CA 0.216 55.585 55.300 0.115 0.000 1.164 126 M CB 0.336 33.003 32.600 0.112 0.000 1.459 126 M HN 0.770 nan 8.290 nan 0.000 0.461 127 Y N 0.498 120.862 120.300 0.106 0.000 2.720 127 Y HA 0.571 5.121 4.550 0.000 0.000 0.277 127 Y C -0.446 175.508 175.900 0.090 0.000 1.144 127 Y CA -1.359 56.793 58.100 0.088 0.000 1.221 127 Y CB -1.011 37.496 38.460 0.078 0.000 1.163 127 Y HN 0.324 nan 8.280 nan 0.000 0.537 128 V N -3.956 116.111 119.914 0.254 0.000 3.188 128 V HA 0.736 4.856 4.120 0.000 0.000 0.305 128 V C -3.022 173.141 176.094 0.116 0.000 1.232 128 V CA -3.103 59.288 62.300 0.152 0.000 1.043 128 V CB 1.832 33.694 31.823 0.065 0.000 1.068 128 V HN -0.186 nan 8.190 nan 0.000 0.439 129 P HA 0.222 nan 4.420 nan 0.000 0.266 129 P C -0.218 177.128 177.300 0.076 0.000 1.195 129 P CA 0.288 63.442 63.100 0.089 0.000 0.768 129 P CB 0.414 32.165 31.700 0.084 0.000 0.838 130 D N 1.027 121.467 120.400 0.066 0.000 2.149 130 D HA -0.213 4.427 4.640 0.000 0.000 0.198 130 D C 0.973 177.305 176.300 0.052 0.000 0.990 130 D CA 1.497 55.529 54.000 0.054 0.000 0.839 130 D CB -0.634 40.193 40.800 0.045 0.000 0.948 130 D HN 0.550 nan 8.370 nan 0.000 0.460 131 D N 0.373 120.804 120.400 0.052 0.000 2.417 131 D HA -0.160 4.480 4.640 0.000 0.000 0.225 131 D C 1.505 177.838 176.300 0.055 0.000 0.983 131 D CA 0.578 54.606 54.000 0.046 0.000 0.949 131 D CB -0.318 40.506 40.800 0.041 0.000 0.879 131 D HN 0.300 nan 8.370 nan 0.000 0.520 132 L N -0.686 120.588 121.223 0.085 0.000 2.249 132 L HA 0.063 4.403 4.340 0.000 0.000 0.207 132 L C 2.019 179.018 176.870 0.214 0.000 1.090 132 L CA -0.038 54.886 54.840 0.140 0.000 0.802 132 L CB -0.224 41.968 42.059 0.221 0.000 0.947 132 L HN 0.120 nan 8.230 nan 0.000 0.453 133 L N 1.734 123.037 121.223 0.134 0.000 1.990 133 L HA -0.126 4.214 4.340 0.000 0.000 0.213 133 L C -0.377 176.547 176.870 0.088 0.000 1.072 133 L CA 2.358 57.251 54.840 0.088 0.000 0.755 133 L CB -1.696 40.366 42.059 0.005 0.000 0.889 133 L HN 0.082 nan 8.230 nan 0.000 0.432 134 P HA -0.155 nan 4.420 nan 0.000 0.215 134 P C 2.005 179.328 177.300 0.039 0.000 1.157 134 P CA 1.969 65.091 63.100 0.036 0.000 0.868 134 P CB -0.131 31.582 31.700 0.022 0.000 0.788 135 V N -0.865 119.065 119.914 0.027 0.000 2.287 135 V HA -0.261 3.859 4.120 0.000 0.000 0.248 135 V C 2.673 178.754 176.094 -0.022 0.000 1.053 135 V CA 1.917 64.201 62.300 -0.028 0.000 1.027 135 V CB -1.719 30.046 31.823 -0.096 0.000 0.646 135 V HN -0.028 nan 8.190 nan 0.000 0.447 136 Y N -0.143 120.155 120.300 -0.003 0.000 2.181 136 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 136 Y C 2.869 178.759 175.900 -0.017 0.000 1.146 136 Y CA 1.964 60.060 58.100 -0.006 0.000 1.164 136 Y CB -0.187 38.261 38.460 -0.020 0.000 0.982 136 Y HN 0.013 nan 8.280 nan 0.000 0.515 137 R N 0.337 120.923 120.500 0.143 0.000 2.081 137 R HA -0.177 4.164 4.340 0.000 0.000 0.235 137 R C 1.523 177.847 176.300 0.040 0.000 1.131 137 R CA 1.991 58.129 56.100 0.063 0.000 0.960 137 R CB -0.052 30.266 30.300 0.029 0.000 0.856 137 R HN 0.460 nan 8.270 nan 0.000 0.436 138 E N -1.274 118.945 120.200 0.032 0.000 2.340 138 E HA 0.029 4.379 4.350 0.000 0.000 0.198 138 E C 1.605 178.212 176.600 0.012 0.000 0.961 138 E CA 0.252 56.662 56.400 0.017 0.000 0.905 138 E CB 0.588 30.294 29.700 0.009 0.000 0.884 138 E HN 0.093 nan 8.360 nan 0.000 0.491 139 K N 0.067 120.471 120.400 0.005 0.000 2.350 139 K HA 0.128 4.448 4.320 0.000 0.000 0.196 139 K C 1.933 178.540 176.600 0.013 0.000 1.084 139 K CA 0.367 56.651 56.287 -0.005 0.000 0.967 139 K CB 0.817 33.297 32.500 -0.034 0.000 0.950 139 K HN -0.048 nan 8.250 nan 0.000 0.512 140 V N 1.169 121.097 119.914 0.023 0.000 2.326 140 V HA -0.138 3.982 4.120 0.000 0.000 0.238 140 V C 2.351 178.497 176.094 0.088 0.000 1.038 140 V CA 1.040 63.387 62.300 0.078 0.000 1.032 140 V CB -0.384 31.484 31.823 0.075 0.000 0.675 140 V HN -0.107 nan 8.190 nan 0.000 0.467 141 V N 0.839 120.799 119.914 0.077 0.000 2.317 141 V HA -0.208 3.912 4.120 0.000 0.000 0.251 141 V C 0.077 176.179 176.094 0.014 0.000 1.065 141 V CA 2.668 64.983 62.300 0.025 0.000 1.049 141 V CB -2.126 29.709 31.823 0.020 0.000 0.651 141 V HN 0.484 nan 8.190 nan 0.000 0.450 142 P HA -0.171 nan 4.420 nan 0.000 0.216 142 P C 1.843 179.165 177.300 0.037 0.000 1.157 142 P CA 1.571 64.688 63.100 0.028 0.000 0.880 142 P CB -0.068 31.649 31.700 0.028 0.000 0.791 143 V N -1.872 118.079 119.914 0.061 0.000 3.623 143 V HA 0.270 4.390 4.120 0.000 0.000 0.271 143 V C 0.704 176.870 176.094 0.120 0.000 1.248 143 V CA 0.193 62.554 62.300 0.101 0.000 1.156 143 V CB -1.377 30.526 31.823 0.134 0.000 0.870 143 V HN -0.016 nan 8.190 nan 0.000 0.453 144 A N -0.223 122.585 122.820 -0.019 0.000 2.354 144 A HA 0.370 4.690 4.320 0.000 0.000 0.269 144 A C 0.750 178.267 177.584 -0.112 0.000 1.109 144 A CA -0.122 51.771 52.037 -0.240 0.000 0.800 144 A CB 0.268 19.041 19.000 -0.378 0.000 1.045 144 A HN 0.446 nan 8.150 nan 0.000 0.489 145 D N 0.696 121.035 120.400 -0.101 0.000 2.355 145 D HA 0.189 4.829 4.640 0.000 0.000 0.206 145 D C -0.067 176.226 176.300 -0.012 0.000 1.010 145 D CA 1.167 55.161 54.000 -0.011 0.000 0.875 145 D CB 0.420 41.241 40.800 0.035 0.000 0.966 145 D HN 0.511 nan 8.370 nan 0.000 0.512 146 I N 1.806 122.334 120.570 -0.069 0.000 2.627 146 I HA 0.252 4.422 4.170 0.000 0.000 0.288 146 I C -0.803 175.262 176.117 -0.086 0.000 1.202 146 I CA -0.791 60.485 61.300 -0.040 0.000 1.050 146 I CB 2.438 40.447 38.000 0.014 0.000 1.264 146 I HN -0.223 nan 8.210 nan 0.000 0.429 147 I N 2.234 122.764 120.570 -0.067 0.000 2.603 147 I HA 0.686 4.856 4.170 0.000 0.000 0.300 147 I C 0.171 176.289 176.117 0.001 0.000 1.017 147 I CA -0.473 60.790 61.300 -0.062 0.000 1.098 147 I CB 2.261 40.211 38.000 -0.084 0.000 1.279 147 I HN 0.600 nan 8.210 nan 0.000 0.437 148 T N 1.323 115.898 114.554 0.035 0.000 3.514 148 T HA 0.451 4.801 4.350 0.000 0.000 0.259 148 T C -2.380 172.347 174.700 0.046 0.000 1.466 148 T CA -1.509 60.661 62.100 0.117 0.000 1.562 148 T CB -0.024 68.988 68.868 0.239 0.000 0.924 148 T HN 0.516 nan 8.240 nan 0.000 0.678 149 P HA 0.233 nan 4.420 nan 0.000 0.274 149 P C -0.431 176.839 177.300 -0.050 0.000 1.246 149 P CA -0.437 62.631 63.100 -0.053 0.000 0.795 149 P CB 1.003 32.653 31.700 -0.083 0.000 1.006 150 N N 0.037 118.707 118.700 -0.051 0.000 2.524 150 N HA -0.000 4.740 4.740 0.000 0.000 0.283 150 N C 1.374 176.880 175.510 -0.007 0.000 1.142 150 N CA -0.440 52.600 53.050 -0.017 0.000 0.984 150 N CB 0.723 39.224 38.487 0.023 0.000 1.155 150 N HN 0.439 nan 8.380 nan 0.000 0.467 151 Q N 2.568 122.377 119.800 0.015 0.000 2.062 151 Q HA -0.256 4.084 4.340 0.000 0.000 0.209 151 Q C 1.499 177.532 176.000 0.055 0.000 0.996 151 Q CA 1.862 57.679 55.803 0.023 0.000 0.859 151 Q CB -0.142 28.619 28.738 0.038 0.000 0.920 151 Q HN 0.760 nan 8.270 nan 0.000 0.415 152 F N 1.601 121.508 119.950 -0.072 0.000 2.015 152 F HA -0.278 4.249 4.527 0.000 0.000 0.297 152 F C 1.975 177.715 175.800 -0.100 0.000 1.141 152 F CA 2.471 60.421 58.000 -0.083 0.000 1.192 152 F CB -0.603 38.333 39.000 -0.106 0.000 0.957 152 F HN 0.207 nan 8.300 nan 0.000 0.491 153 E N 0.324 120.388 120.200 -0.227 0.000 2.070 153 E HA -0.271 4.079 4.350 0.000 0.000 0.197 153 E C 2.355 178.788 176.600 -0.278 0.000 1.004 153 E CA 1.359 57.542 56.400 -0.361 0.000 0.805 153 E CB -0.650 28.913 29.700 -0.228 0.000 0.744 153 E HN 0.527 nan 8.360 nan 0.000 0.451 154 A N 1.628 124.348 122.820 -0.166 0.000 1.892 154 A HA -0.320 4.000 4.320 0.000 0.000 0.218 154 A C 2.006 179.510 177.584 -0.133 0.000 1.188 154 A CA 2.034 53.995 52.037 -0.126 0.000 0.631 154 A CB -0.626 18.326 19.000 -0.080 0.000 0.822 154 A HN 0.255 nan 8.150 nan 0.000 0.447 155 E N -0.766 119.353 120.200 -0.136 0.000 2.038 155 E HA -0.217 4.133 4.350 0.000 0.000 0.195 155 E C 1.955 178.447 176.600 -0.180 0.000 1.000 155 E CA 1.232 57.561 56.400 -0.118 0.000 0.803 155 E CB -0.396 29.256 29.700 -0.080 0.000 0.750 155 E HN 0.441 nan 8.360 nan 0.000 0.448 156 L N 1.021 122.049 121.223 -0.325 0.000 2.089 156 L HA -0.247 4.093 4.340 0.000 0.000 0.213 156 L C 2.152 178.900 176.870 -0.203 0.000 1.079 156 L CA 1.564 56.198 54.840 -0.344 0.000 0.758 156 L CB -0.239 41.487 42.059 -0.555 0.000 0.891 156 L HN 0.136 nan 8.230 nan 0.000 0.433 157 L N -1.776 119.343 121.223 -0.173 0.000 2.034 157 L HA -0.136 4.204 4.340 0.000 0.000 0.203 157 L C 2.281 179.107 176.870 -0.072 0.000 1.074 157 L CA 1.590 56.367 54.840 -0.106 0.000 0.748 157 L CB -1.113 40.887 42.059 -0.098 0.000 0.905 157 L HN 0.370 nan 8.230 nan 0.000 0.439 158 T N -2.508 112.003 114.554 -0.070 0.000 3.163 158 T HA 0.087 4.438 4.350 0.000 0.000 0.260 158 T C 1.499 176.176 174.700 -0.038 0.000 1.156 158 T CA 0.468 62.541 62.100 -0.045 0.000 1.072 158 T CB -0.260 68.585 68.868 -0.039 0.000 0.937 158 T HN 0.561 nan 8.240 nan 0.000 0.528 159 G N 1.468 110.235 108.800 -0.055 0.000 2.175 159 G HA2 -0.317 3.643 3.960 0.000 0.000 0.265 159 G HA3 -0.317 3.643 3.960 0.000 0.000 0.265 159 G C 0.396 175.279 174.900 -0.029 0.000 0.979 159 G CA 0.632 45.705 45.100 -0.045 0.000 0.663 159 G HN 0.680 nan 8.290 nan 0.000 0.533 160 R N -0.882 119.605 120.500 -0.022 0.000 2.936 160 R HA 0.832 5.172 4.340 0.000 0.000 0.218 160 R C -0.146 176.167 176.300 0.023 0.000 1.528 160 R CA -0.715 55.392 56.100 0.011 0.000 1.005 160 R CB 0.823 31.139 30.300 0.027 0.000 2.099 160 R HN 0.111 nan 8.270 nan 0.000 0.527 161 K N 0.916 121.365 120.400 0.082 0.000 2.535 161 K HA 0.319 4.639 4.320 0.000 0.000 0.251 161 K C -1.274 175.470 176.600 0.239 0.000 0.942 161 K CA -0.516 55.842 56.287 0.119 0.000 0.798 161 K CB 1.241 33.795 32.500 0.090 0.000 1.267 161 K HN 0.317 nan 8.250 nan 0.000 0.434 162 I N 4.830 125.495 120.570 0.159 0.000 2.472 162 I HA 0.238 4.408 4.170 0.000 0.000 0.290 162 I C 0.669 176.900 176.117 0.190 0.000 1.016 162 I CA -0.230 61.111 61.300 0.070 0.000 1.348 162 I CB 0.866 38.864 38.000 -0.004 0.000 1.417 162 I HN 0.832 nan 8.210 nan 0.000 0.521 163 H N 1.805 120.878 119.070 0.005 0.000 3.233 163 H HA 0.324 4.881 4.556 0.000 0.000 0.252 163 H C -0.347 174.984 175.328 0.004 0.000 1.175 163 H CA -0.343 55.709 56.048 0.006 0.000 1.018 163 H CB 0.136 29.901 29.762 0.005 0.000 2.006 163 H HN 0.568 nan 8.280 nan 0.000 0.714 164 S N -0.701 114.904 115.700 -0.160 0.000 2.578 164 S HA 0.100 4.570 4.470 0.000 0.000 0.272 164 S C 0.585 175.124 174.600 -0.102 0.000 1.145 164 S CA -0.548 57.586 58.200 -0.110 0.000 0.835 164 S CB 2.937 66.057 63.200 -0.135 0.000 1.104 164 S HN 0.167 nan 8.310 nan 0.000 0.458 165 Q N 0.798 120.563 119.800 -0.059 0.000 2.061 165 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 165 Q C 1.684 177.650 176.000 -0.057 0.000 0.984 165 Q CA 2.220 57.996 55.803 -0.045 0.000 0.846 165 Q CB -0.333 28.388 28.738 -0.028 0.000 0.902 165 Q HN 0.845 nan 8.270 nan 0.000 0.421 166 E N -0.092 120.070 120.200 -0.064 0.000 2.026 166 E HA -0.269 4.081 4.350 0.000 0.000 0.206 166 E C 1.930 178.478 176.600 -0.087 0.000 1.028 166 E CA 1.599 57.962 56.400 -0.062 0.000 0.845 166 E CB -0.038 29.625 29.700 -0.062 0.000 0.772 166 E HN 0.347 nan 8.360 nan 0.000 0.462 167 E N -0.049 120.057 120.200 -0.157 0.000 2.200 167 E HA -0.333 4.017 4.350 0.000 0.000 0.211 167 E C 1.820 178.348 176.600 -0.118 0.000 1.048 167 E CA 1.330 57.605 56.400 -0.208 0.000 0.851 167 E CB -0.434 28.983 29.700 -0.471 0.000 0.747 167 E HN 0.396 nan 8.360 nan 0.000 0.462 168 A N 1.243 124.006 122.820 -0.095 0.000 1.825 168 A HA -0.133 4.187 4.320 0.000 0.000 0.214 168 A C 2.451 180.012 177.584 -0.037 0.000 1.206 168 A CA 1.317 53.320 52.037 -0.056 0.000 0.609 168 A CB -1.006 17.968 19.000 -0.042 0.000 0.851 168 A HN 0.207 nan 8.150 nan 0.000 0.445 169 L N -0.354 120.853 121.223 -0.027 0.000 2.103 169 L HA -0.330 4.010 4.340 0.000 0.000 0.215 169 L C 2.645 179.516 176.870 0.002 0.000 1.080 169 L CA 2.020 56.856 54.840 -0.005 0.000 0.764 169 L CB -0.709 41.348 42.059 -0.002 0.000 0.890 169 L HN 0.563 nan 8.230 nan 0.000 0.435 170 E N -0.635 119.557 120.200 -0.014 0.000 2.015 170 E HA -0.194 4.156 4.350 0.000 0.000 0.191 170 E C 2.226 178.825 176.600 -0.001 0.000 0.991 170 E CA 1.393 57.790 56.400 -0.005 0.000 0.802 170 E CB -0.229 29.460 29.700 -0.018 0.000 0.759 170 E HN 0.247 nan 8.360 nan 0.000 0.447 171 V N 1.471 121.374 119.914 -0.019 0.000 2.370 171 V HA -0.335 3.785 4.120 0.000 0.000 0.252 171 V C 2.323 178.399 176.094 -0.030 0.000 1.068 171 V CA 1.866 64.151 62.300 -0.025 0.000 1.061 171 V CB -0.459 31.341 31.823 -0.038 0.000 0.656 171 V HN 0.325 nan 8.190 nan 0.000 0.455 172 M N -0.658 118.925 119.600 -0.029 0.000 2.175 172 M HA -0.164 4.316 4.480 0.000 0.000 0.264 172 M C 1.968 178.276 176.300 0.014 0.000 1.063 172 M CA 1.795 57.056 55.300 -0.066 0.000 1.119 172 M CB -0.527 32.048 32.600 -0.041 0.000 1.377 172 M HN 0.347 nan 8.290 nan 0.000 0.415 173 D N 0.274 120.737 120.400 0.106 0.000 2.097 173 D HA -0.151 4.489 4.640 0.000 0.000 0.195 173 D C 1.935 178.303 176.300 0.114 0.000 0.989 173 D CA 1.439 55.539 54.000 0.167 0.000 0.827 173 D CB -0.281 40.569 40.800 0.083 0.000 0.966 173 D HN 0.386 nan 8.370 nan 0.000 0.456 174 M N -0.027 119.602 119.600 0.049 0.000 2.117 174 M HA -0.108 4.372 4.480 0.000 0.000 0.262 174 M C 2.311 178.623 176.300 0.020 0.000 1.065 174 M CA 1.012 56.328 55.300 0.027 0.000 1.114 174 M CB -0.266 32.336 32.600 0.005 0.000 1.361 174 M HN -0.006 nan 8.290 nan 0.000 0.408 175 L N -0.907 120.307 121.223 -0.016 0.000 1.970 175 L HA -0.273 4.067 4.340 0.000 0.000 0.212 175 L C 2.701 179.559 176.870 -0.019 0.000 1.071 175 L CA 1.327 56.134 54.840 -0.055 0.000 0.751 175 L CB -1.222 40.760 42.059 -0.130 0.000 0.889 175 L HN 0.332 nan 8.230 nan 0.000 0.432 176 H N -0.471 118.595 119.070 -0.006 0.000 2.267 176 H HA -0.261 4.295 4.556 0.000 0.000 0.291 176 H C 2.622 177.949 175.328 -0.003 0.000 1.094 176 H CA 2.153 58.199 56.048 -0.003 0.000 1.227 176 H CB -0.658 29.104 29.762 -0.000 0.000 1.351 176 H HN 0.366 nan 8.280 nan 0.000 0.483 177 S N 0.389 116.177 115.700 0.146 0.000 2.413 177 S HA -0.228 4.243 4.470 0.000 0.000 0.237 177 S C 2.151 176.780 174.600 0.048 0.000 1.044 177 S CA 1.880 60.123 58.200 0.072 0.000 1.024 177 S CB -0.343 62.886 63.200 0.049 0.000 0.829 177 S HN 0.361 nan 8.310 nan 0.000 0.475 178 M N -0.281 119.342 119.600 0.039 0.000 2.492 178 M HA 0.219 4.699 4.480 0.000 0.000 0.262 178 M C 1.855 178.171 176.300 0.026 0.000 1.090 178 M CA 0.960 56.274 55.300 0.023 0.000 1.110 178 M CB 0.076 32.682 32.600 0.009 0.000 1.407 178 M HN 0.642 nan 8.290 nan 0.000 0.470 179 G N -0.509 108.314 108.800 0.039 0.000 4.399 179 G HA2 -0.033 3.927 3.960 0.000 0.000 0.158 179 G HA3 -0.033 3.927 3.960 0.000 0.000 0.158 179 G C -2.457 172.475 174.900 0.053 0.000 1.911 179 G CA -0.673 44.450 45.100 0.038 0.000 0.926 179 G HN 0.200 nan 8.290 nan 0.000 0.292 180 P HA 0.192 nan 4.420 nan 0.000 0.264 180 P C -0.637 176.768 177.300 0.175 0.000 1.179 180 P CA 0.680 63.799 63.100 0.032 0.000 0.763 180 P CB 0.856 32.524 31.700 -0.052 0.000 0.806 181 D N 0.287 120.801 120.400 0.190 0.000 2.417 181 D HA 0.037 4.678 4.640 0.000 0.000 0.207 181 D C 0.020 176.544 176.300 0.374 0.000 1.075 181 D CA 0.807 54.985 54.000 0.296 0.000 0.851 181 D CB 0.487 41.358 40.800 0.119 0.000 0.976 181 D HN 0.346 nan 8.370 nan 0.000 0.505 182 T N 1.319 115.988 114.554 0.192 0.000 2.809 182 T HA 0.453 4.803 4.350 0.000 0.000 0.284 182 T C -0.315 174.377 174.700 -0.014 0.000 0.992 182 T CA -0.449 61.732 62.100 0.135 0.000 0.957 182 T CB 2.716 71.643 68.868 0.098 0.000 0.942 182 T HN -0.297 nan 8.240 nan 0.000 0.439 183 V N 3.749 123.605 119.914 -0.096 0.000 2.709 183 V HA 0.703 4.823 4.120 0.000 0.000 0.308 183 V C -0.720 175.348 176.094 -0.043 0.000 1.062 183 V CA -0.717 61.483 62.300 -0.167 0.000 0.901 183 V CB 2.223 33.789 31.823 -0.428 0.000 1.003 183 V HN 0.710 nan 8.190 nan 0.000 0.425 184 V N 5.358 125.276 119.914 0.006 0.000 2.623 184 V HA 0.478 4.598 4.120 0.000 0.000 0.304 184 V C -0.798 175.315 176.094 0.031 0.000 1.054 184 V CA -0.497 61.844 62.300 0.068 0.000 0.882 184 V CB 2.137 34.085 31.823 0.209 0.000 1.002 184 V HN 0.628 nan 8.190 nan 0.000 0.424 185 I N 4.589 125.158 120.570 -0.002 0.000 2.287 185 I HA 0.166 4.336 4.170 0.000 0.000 0.290 185 I C 1.869 177.939 176.117 -0.078 0.000 1.069 185 I CA -0.011 61.267 61.300 -0.037 0.000 1.237 185 I CB 0.772 38.752 38.000 -0.034 0.000 1.418 185 I HN 0.862 nan 8.210 nan 0.000 0.481 186 T N 1.704 116.161 114.554 -0.161 0.000 2.918 186 T HA -0.072 4.278 4.350 0.000 0.000 0.271 186 T C 0.700 175.260 174.700 -0.235 0.000 1.104 186 T CA 1.097 62.977 62.100 -0.367 0.000 1.114 186 T CB -0.193 68.352 68.868 -0.538 0.000 0.855 186 T HN 0.693 nan 8.240 nan 0.000 0.518 187 S N -1.139 114.488 115.700 -0.122 0.000 2.688 187 S HA 0.546 5.016 4.470 0.000 0.000 0.269 187 S C -0.957 173.624 174.600 -0.032 0.000 1.060 187 S CA -0.473 57.686 58.200 -0.069 0.000 0.844 187 S CB 1.244 64.401 63.200 -0.072 0.000 1.095 187 S HN 1.386 nan 8.310 nan 0.000 0.466 188 S N -0.020 115.673 115.700 -0.012 0.000 2.643 188 S HA 0.471 4.941 4.470 0.000 0.000 0.266 188 S C -0.407 174.200 174.600 0.011 0.000 1.130 188 S CA -0.499 57.702 58.200 0.003 0.000 0.817 188 S CB 0.256 63.457 63.200 0.002 0.000 1.107 188 S HN 0.786 nan 8.310 nan 0.000 0.471 189 N N 0.239 118.949 118.700 0.017 0.000 2.409 189 N HA 0.063 4.804 4.740 0.000 0.000 0.179 189 N C 0.223 175.747 175.510 0.023 0.000 1.032 189 N CA 0.152 53.214 53.050 0.021 0.000 0.898 189 N CB -0.869 37.632 38.487 0.023 0.000 0.971 189 N HN 0.513 nan 8.380 nan 0.000 0.441 190 L N 2.431 123.665 121.223 0.018 0.000 2.884 190 L HA -0.156 4.184 4.340 0.000 0.000 0.294 190 L C 0.496 177.378 176.870 0.019 0.000 1.164 190 L CA 0.361 55.210 54.840 0.014 0.000 0.918 190 L CB -0.578 41.484 42.059 0.004 0.000 1.281 190 L HN 0.183 nan 8.230 nan 0.000 0.478 191 L N 3.942 125.176 121.223 0.018 0.000 2.827 191 L HA -0.044 4.297 4.340 0.000 0.000 0.293 191 L C 1.182 178.058 176.870 0.011 0.000 1.156 191 L CA -0.137 54.714 54.840 0.018 0.000 1.145 191 L CB -1.124 40.944 42.059 0.014 0.000 1.474 191 L HN 0.616 nan 8.230 nan 0.000 0.442 192 S N 3.859 119.571 115.700 0.020 0.000 2.554 192 S HA 0.001 4.471 4.470 0.000 0.000 0.290 192 S C -0.860 173.718 174.600 -0.036 0.000 1.309 192 S CA -0.799 57.402 58.200 0.000 0.000 1.047 192 S CB 0.817 64.037 63.200 0.033 0.000 0.828 192 S HN 0.467 nan 8.310 nan 0.000 0.509 193 P HA -0.103 nan 4.420 nan 0.000 0.218 193 P C 0.038 177.273 177.300 -0.107 0.000 1.146 193 P CA 1.137 64.192 63.100 -0.074 0.000 0.813 193 P CB 0.114 31.767 31.700 -0.079 0.000 0.778 194 R N -1.457 118.931 120.500 -0.186 0.000 2.510 194 R HA 0.598 4.938 4.340 0.000 0.000 0.294 194 R C -0.600 175.550 176.300 -0.250 0.000 1.056 194 R CA -0.584 55.371 56.100 -0.242 0.000 0.918 194 R CB 0.863 30.950 30.300 -0.355 0.000 1.187 194 R HN 0.023 nan 8.270 nan 0.000 0.437 195 G N 1.321 110.125 108.800 0.005 0.000 2.778 195 G HA2 -0.290 3.670 3.960 0.000 0.000 0.686 195 G HA3 -0.290 3.670 3.960 0.000 0.000 0.686 195 G C 0.138 175.174 174.900 0.228 0.000 1.309 195 G CA -0.030 45.208 45.100 0.231 0.000 0.904 195 G HN 0.631 nan 8.290 nan 0.000 0.593 196 S N 0.011 115.807 115.700 0.160 0.000 2.496 196 S HA 0.029 4.499 4.470 0.000 0.000 0.224 196 S C 1.477 176.131 174.600 0.090 0.000 0.996 196 S CA 1.364 59.624 58.200 0.101 0.000 0.927 196 S CB -0.113 63.120 63.200 0.056 0.000 0.774 196 S HN 0.808 nan 8.310 nan 0.000 0.524 197 D N 0.641 121.109 120.400 0.113 0.000 2.870 197 D HA 0.196 4.837 4.640 0.000 0.000 0.241 197 D C -0.798 175.358 176.300 -0.240 0.000 1.234 197 D CA -0.083 53.873 54.000 -0.075 0.000 0.844 197 D CB -0.555 40.169 40.800 -0.126 0.000 1.051 197 D HN 0.321 nan 8.370 nan 0.000 0.469 198 Y N -0.399 119.883 120.300 -0.030 0.000 2.441 198 Y HA 0.327 4.877 4.550 0.000 0.000 0.334 198 Y C -0.419 175.481 175.900 -0.001 0.000 1.061 198 Y CA -1.015 57.089 58.100 0.006 0.000 1.032 198 Y CB 1.671 40.165 38.460 0.057 0.000 1.266 198 Y HN -0.091 nan 8.280 nan 0.000 0.441 199 L N 4.607 125.899 121.223 0.114 0.000 2.312 199 L HA 0.508 4.848 4.340 0.000 0.000 0.281 199 L C -0.250 176.670 176.870 0.083 0.000 1.070 199 L CA -0.471 54.409 54.840 0.067 0.000 0.805 199 L CB 1.381 43.452 42.059 0.019 0.000 1.174 199 L HN 0.629 nan 8.230 nan 0.000 0.434 200 M N 3.068 122.699 119.600 0.051 0.000 2.404 200 M HA 0.682 5.163 4.480 0.000 0.000 0.338 200 M C -0.975 175.329 176.300 0.007 0.000 1.150 200 M CA -0.429 54.893 55.300 0.037 0.000 1.016 200 M CB 1.901 34.519 32.600 0.029 0.000 1.672 200 M HN 0.673 nan 8.290 nan 0.000 0.448 201 A N 5.215 128.038 122.820 0.006 0.000 2.422 201 A HA 0.804 5.124 4.320 0.000 0.000 0.302 201 A C -1.836 175.754 177.584 0.010 0.000 1.041 201 A CA -0.718 51.312 52.037 -0.012 0.000 0.708 201 A CB 1.415 20.396 19.000 -0.032 0.000 1.257 201 A HN 0.869 nan 8.150 nan 0.000 0.414 202 L N 1.677 122.905 121.223 0.008 0.000 2.362 202 L HA 0.755 5.095 4.340 0.000 0.000 0.275 202 L C 0.401 177.292 176.870 0.035 0.000 0.998 202 L CA -0.634 54.218 54.840 0.019 0.000 0.820 202 L CB 2.471 44.534 42.059 0.006 0.000 1.270 202 L HN 0.857 nan 8.230 nan 0.000 0.415 203 G N 0.662 109.493 108.800 0.051 0.000 2.626 203 G HA2 0.495 4.455 3.960 0.000 0.000 0.304 203 G HA3 0.495 4.455 3.960 0.000 0.000 0.304 203 G C -1.275 173.669 174.900 0.074 0.000 1.385 203 G CA -0.266 44.875 45.100 0.068 0.000 0.957 203 G HN 0.414 nan 8.290 nan 0.000 0.504 204 S N 1.183 116.933 115.700 0.083 0.000 2.537 204 S HA 0.735 5.205 4.470 0.000 0.000 0.301 204 S C -0.547 174.200 174.600 0.245 0.000 1.092 204 S CA -0.628 57.674 58.200 0.171 0.000 1.048 204 S CB 1.857 65.210 63.200 0.254 0.000 1.053 204 S HN 0.736 nan 8.310 nan 0.000 0.501 205 Q N 2.453 122.386 119.800 0.221 0.000 2.315 205 Q HA 0.496 4.836 4.340 0.000 0.000 0.273 205 Q C -1.405 174.619 176.000 0.040 0.000 1.053 205 Q CA -0.789 55.126 55.803 0.186 0.000 0.817 205 Q CB 1.513 30.321 28.738 0.116 0.000 1.326 205 Q HN 0.788 nan 8.270 nan 0.000 0.423 206 R N 2.238 122.713 120.500 -0.041 0.000 2.532 206 R HA 0.617 4.957 4.340 0.000 0.000 0.297 206 R C -1.627 174.637 176.300 -0.059 0.000 0.984 206 R CA -0.208 55.805 56.100 -0.145 0.000 0.884 206 R CB 2.222 32.285 30.300 -0.396 0.000 1.182 206 R HN 0.598 nan 8.270 nan 0.000 0.442 207 T N 3.351 117.883 114.554 -0.038 0.000 2.893 207 T HA 0.441 4.791 4.350 0.000 0.000 0.291 207 T C -0.761 173.928 174.700 -0.018 0.000 1.028 207 T CA -0.762 61.330 62.100 -0.014 0.000 0.995 207 T CB 1.418 70.289 68.868 0.004 0.000 1.051 207 T HN 0.344 nan 8.240 nan 0.000 0.470 208 R N 2.089 122.583 120.500 -0.011 0.000 2.278 208 R HA 0.568 4.908 4.340 0.000 0.000 0.322 208 R C 0.162 176.459 176.300 -0.004 0.000 1.058 208 R CA -0.356 55.738 56.100 -0.010 0.000 0.991 208 R CB 0.841 31.135 30.300 -0.009 0.000 1.140 208 R HN 0.834 nan 8.270 nan 0.000 0.518 209 A N 4.474 127.292 122.820 -0.004 0.000 2.475 209 A HA 0.154 4.474 4.320 0.000 0.000 0.239 209 A C -1.439 176.145 177.584 -0.001 0.000 1.087 209 A CA -0.723 51.313 52.037 -0.001 0.000 0.779 209 A CB 0.020 19.019 19.000 -0.002 0.000 1.036 209 A HN 0.433 nan 8.150 nan 0.000 0.506 210 P HA 0.007 nan 4.420 nan 0.000 0.242 210 P C -0.095 177.205 177.300 -0.000 0.000 1.197 210 P CA 1.361 64.461 63.100 0.001 0.000 0.765 210 P CB 0.007 31.708 31.700 0.002 0.000 0.936 211 D N -2.875 117.525 120.400 -0.001 0.000 2.395 211 D HA 0.212 4.852 4.640 0.000 0.000 0.213 211 D C 1.480 177.779 176.300 -0.003 0.000 1.110 211 D CA 0.145 54.144 54.000 -0.001 0.000 0.835 211 D CB -0.367 40.432 40.800 -0.001 0.000 0.965 211 D HN 0.080 nan 8.370 nan 0.000 0.505 212 G N 0.497 109.295 108.800 -0.003 0.000 2.336 212 G HA2 -0.330 3.630 3.960 0.000 0.000 0.233 212 G HA3 -0.330 3.630 3.960 0.000 0.000 0.233 212 G C 0.597 175.493 174.900 -0.007 0.000 1.053 212 G CA 0.206 45.303 45.100 -0.005 0.000 0.625 212 G HN 0.887 nan 8.290 nan 0.000 0.511 213 S N 0.116 115.812 115.700 -0.007 0.000 2.563 213 S HA 0.444 4.914 4.470 0.000 0.000 0.284 213 S C 0.375 174.967 174.600 -0.013 0.000 1.331 213 S CA 0.201 58.396 58.200 -0.010 0.000 1.047 213 S CB 1.773 64.968 63.200 -0.008 0.000 0.859 213 S HN 1.929 nan 8.310 nan 0.000 0.514 214 V N 0.978 120.881 119.914 -0.018 0.000 2.293 214 V HA 0.613 4.733 4.120 0.000 0.000 0.275 214 V C 0.047 176.125 176.094 -0.028 0.000 1.021 214 V CA -1.038 61.246 62.300 -0.027 0.000 0.815 214 V CB 0.708 32.508 31.823 -0.039 0.000 1.025 214 V HN 0.865 nan 8.190 nan 0.000 0.448 215 V N 5.853 125.754 119.914 -0.022 0.000 2.470 215 V HA 0.504 4.624 4.120 0.000 0.000 0.276 215 V C 0.429 176.508 176.094 -0.025 0.000 1.040 215 V CA 0.910 63.200 62.300 -0.017 0.000 1.008 215 V CB 1.172 32.991 31.823 -0.006 0.000 0.990 215 V HN 1.086 nan 8.190 nan 0.000 0.477 216 T N 6.887 121.426 114.554 -0.025 0.000 2.823 216 T HA 0.464 4.814 4.350 0.000 0.000 0.279 216 T C -0.634 174.063 174.700 -0.004 0.000 0.998 216 T CA -0.274 61.808 62.100 -0.029 0.000 0.994 216 T CB 1.389 70.232 68.868 -0.042 0.000 0.960 216 T HN 0.825 nan 8.240 nan 0.000 0.448 217 Q N 2.127 121.935 119.800 0.012 0.000 2.331 217 Q HA 0.520 4.860 4.340 0.000 0.000 0.267 217 Q C -0.673 175.354 176.000 0.045 0.000 1.006 217 Q CA -0.921 54.899 55.803 0.029 0.000 0.818 217 Q CB 1.504 30.265 28.738 0.039 0.000 1.276 217 Q HN 0.211 nan 8.270 nan 0.000 0.450 218 R N 3.056 123.577 120.500 0.035 0.000 2.502 218 R HA 0.576 4.916 4.340 0.000 0.000 0.300 218 R C -0.924 175.394 176.300 0.029 0.000 0.984 218 R CA -0.484 55.640 56.100 0.039 0.000 0.882 218 R CB 1.376 31.694 30.300 0.030 0.000 1.180 218 R HN 0.777 nan 8.270 nan 0.000 0.444 219 I N -1.187 119.404 120.570 0.035 0.000 2.619 219 I HA 0.595 4.765 4.170 0.000 0.000 0.292 219 I C -0.583 175.550 176.117 0.027 0.000 1.100 219 I CA -1.020 60.297 61.300 0.027 0.000 1.043 219 I CB 2.782 40.800 38.000 0.030 0.000 1.239 219 I HN 0.355 nan 8.210 nan 0.000 0.420 220 R N 6.182 126.692 120.500 0.017 0.000 2.778 220 R HA 0.835 5.175 4.340 0.000 0.000 0.277 220 R C -1.778 174.532 176.300 0.016 0.000 0.977 220 R CA -0.806 55.302 56.100 0.015 0.000 0.950 220 R CB 2.248 32.551 30.300 0.005 0.000 1.165 220 R HN 0.928 nan 8.270 nan 0.000 0.474 221 M N 1.957 121.571 119.600 0.022 0.000 2.484 221 M HA 0.319 4.799 4.480 0.000 0.000 0.289 221 M C -1.333 174.993 176.300 0.042 0.000 1.206 221 M CA -0.538 54.779 55.300 0.028 0.000 0.892 221 M CB 3.136 35.759 32.600 0.038 0.000 1.712 221 M HN 0.491 nan 8.290 nan 0.000 0.462 222 E N 3.064 123.298 120.200 0.058 0.000 2.129 222 E HA 0.560 4.910 4.350 0.000 0.000 0.268 222 E C -1.289 175.430 176.600 0.198 0.000 0.900 222 E CA -0.303 56.169 56.400 0.121 0.000 0.755 222 E CB 1.718 31.456 29.700 0.063 0.000 1.117 222 E HN 0.530 nan 8.360 nan 0.000 0.410 223 M N 1.502 121.225 119.600 0.206 0.000 2.478 223 M HA 0.298 4.778 4.480 0.000 0.000 0.327 223 M C -0.341 176.072 176.300 0.188 0.000 1.187 223 M CA -0.939 54.464 55.300 0.172 0.000 1.022 223 M CB 1.225 33.878 32.600 0.088 0.000 1.629 223 M HN 0.440 nan 8.290 nan 0.000 0.461 224 H N 2.547 121.612 119.070 -0.007 0.000 2.800 224 H HA 0.195 4.751 4.556 0.000 0.000 0.291 224 H C -0.582 174.671 175.328 -0.124 0.000 1.076 224 H CA 0.183 56.091 56.048 -0.233 0.000 1.452 224 H CB 0.500 30.176 29.762 -0.144 0.000 1.461 224 H HN 0.419 nan 8.280 nan 0.000 0.488 225 K N 4.224 124.355 120.400 -0.448 0.000 2.412 225 K HA 0.155 4.475 4.320 0.000 0.000 0.281 225 K C -0.830 175.629 176.600 -0.236 0.000 1.027 225 K CA -0.316 55.818 56.287 -0.255 0.000 0.989 225 K CB 0.444 32.818 32.500 -0.210 0.000 0.935 225 K HN 0.343 nan 8.250 nan 0.000 0.475 226 V N 3.927 123.817 119.914 -0.040 0.000 2.481 226 V HA -0.011 4.109 4.120 0.000 0.000 0.286 226 V C 0.551 176.668 176.094 0.039 0.000 1.042 226 V CA -0.493 61.836 62.300 0.049 0.000 0.928 226 V CB 1.472 33.456 31.823 0.268 0.000 0.986 226 V HN 0.840 nan 8.190 nan 0.000 0.462 227 D N 3.680 124.074 120.400 -0.011 0.000 2.911 227 D HA 0.319 4.959 4.640 0.000 0.000 0.233 227 D C 0.095 176.340 176.300 -0.091 0.000 1.134 227 D CA 0.534 54.505 54.000 -0.048 0.000 1.011 227 D CB -0.032 40.740 40.800 -0.047 0.000 1.174 227 D HN 0.729 nan 8.370 nan 0.000 0.440 228 A N -0.428 122.316 122.820 -0.127 0.000 2.586 228 A HA 0.479 4.799 4.320 0.000 0.000 0.290 228 A C -1.354 175.973 177.584 -0.428 0.000 1.086 228 A CA -0.624 51.197 52.037 -0.360 0.000 0.665 228 A CB 1.427 20.042 19.000 -0.641 0.000 1.279 228 A HN -0.033 nan 8.150 nan 0.000 0.423 229 V N 1.734 121.355 119.914 -0.489 0.000 2.313 229 V HA 0.503 4.623 4.120 0.000 0.000 0.278 229 V C -0.918 174.926 176.094 -0.417 0.000 1.017 229 V CA -0.068 62.049 62.300 -0.305 0.000 0.823 229 V CB -0.035 31.684 31.823 -0.172 0.000 1.010 229 V HN 0.619 nan 8.190 nan 0.000 0.443 230 F N 3.650 123.574 119.950 -0.044 0.000 2.411 230 F HA 0.760 5.287 4.527 0.000 0.000 0.324 230 F C 0.282 176.032 175.800 -0.083 0.000 1.086 230 F CA -0.931 57.046 58.000 -0.038 0.000 1.028 230 F CB 1.313 40.302 39.000 -0.019 0.000 1.284 230 F HN 0.128 nan 8.300 nan 0.000 0.501 231 V N -0.158 119.803 119.914 0.079 0.000 2.733 231 V HA 0.630 4.750 4.120 0.000 0.000 0.306 231 V C 0.237 176.303 176.094 -0.048 0.000 1.084 231 V CA -0.248 61.964 62.300 -0.147 0.000 0.905 231 V CB 1.100 32.501 31.823 -0.702 0.000 1.010 231 V HN 0.995 nan 8.190 nan 0.000 0.424 232 G N 3.322 112.109 108.800 -0.022 0.000 2.238 232 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 232 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 232 G C 0.978 175.924 174.900 0.077 0.000 0.996 232 G CA 0.960 46.081 45.100 0.036 0.000 0.632 232 G HN 1.009 nan 8.290 nan 0.000 0.503 233 T N -0.319 114.278 114.554 0.072 0.000 2.635 233 T HA 0.006 4.356 4.350 0.000 0.000 0.267 233 T C 2.633 177.391 174.700 0.097 0.000 1.040 233 T CA 2.419 64.553 62.100 0.057 0.000 1.156 233 T CB -1.185 67.692 68.868 0.014 0.000 0.863 233 T HN 1.407 nan 8.240 nan 0.000 0.430 234 G N 2.225 111.074 108.800 0.083 0.000 2.553 234 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 234 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 234 G C 1.374 176.389 174.900 0.192 0.000 1.195 234 G CA 1.278 46.445 45.100 0.112 0.000 0.779 234 G HN 0.581 nan 8.290 nan 0.000 0.577 235 D N 0.248 120.736 120.400 0.146 0.000 2.123 235 D HA -0.134 4.506 4.640 0.000 0.000 0.196 235 D C 2.436 178.815 176.300 0.133 0.000 0.992 235 D CA 1.186 55.266 54.000 0.134 0.000 0.833 235 D CB -0.205 40.656 40.800 0.102 0.000 0.954 235 D HN 0.252 nan 8.370 nan 0.000 0.455 236 L N 0.589 121.895 121.223 0.139 0.000 2.042 236 L HA -0.151 4.189 4.340 0.000 0.000 0.210 236 L C 2.113 179.068 176.870 0.142 0.000 1.076 236 L CA 1.341 56.257 54.840 0.126 0.000 0.749 236 L CB -0.923 41.208 42.059 0.119 0.000 0.893 236 L HN -0.093 nan 8.230 nan 0.000 0.432 237 F N 0.559 120.528 119.950 0.033 0.000 2.011 237 F HA -0.285 4.242 4.527 0.000 0.000 0.296 237 F C 2.416 178.233 175.800 0.028 0.000 1.144 237 F CA 2.211 60.234 58.000 0.038 0.000 1.185 237 F CB -1.058 37.963 39.000 0.035 0.000 0.961 237 F HN 0.178 nan 8.300 nan 0.000 0.485 238 A N 0.525 123.405 122.820 0.100 0.000 1.884 238 A HA -0.232 4.088 4.320 0.000 0.000 0.219 238 A C 2.446 179.943 177.584 -0.146 0.000 1.197 238 A CA 2.830 54.843 52.037 -0.041 0.000 0.637 238 A CB -1.798 17.254 19.000 0.086 0.000 0.827 238 A HN 0.679 nan 8.150 nan 0.000 0.450 239 A N -0.682 122.083 122.820 -0.092 0.000 1.869 239 A HA -0.252 4.068 4.320 0.000 0.000 0.218 239 A C 2.329 179.746 177.584 -0.279 0.000 1.203 239 A CA 2.316 54.256 52.037 -0.163 0.000 0.638 239 A CB -0.653 18.297 19.000 -0.082 0.000 0.831 239 A HN 0.576 nan 8.150 nan 0.000 0.450 240 M N -1.576 117.889 119.600 -0.225 0.000 2.175 240 M HA -0.089 4.391 4.480 0.000 0.000 0.264 240 M C 2.238 178.338 176.300 -0.332 0.000 1.063 240 M CA 1.317 56.447 55.300 -0.283 0.000 1.119 240 M CB -0.450 32.105 32.600 -0.075 0.000 1.377 240 M HN 0.462 nan 8.290 nan 0.000 0.415 241 L N 1.026 122.041 121.223 -0.347 0.000 2.012 241 L HA -0.181 4.159 4.340 0.000 0.000 0.210 241 L C 2.221 178.951 176.870 -0.234 0.000 1.073 241 L CA 1.626 56.273 54.840 -0.322 0.000 0.748 241 L CB -0.694 41.040 42.059 -0.540 0.000 0.891 241 L HN 0.282 nan 8.230 nan 0.000 0.431 242 L N -1.025 120.014 121.223 -0.305 0.000 2.187 242 L HA -0.196 4.144 4.340 0.000 0.000 0.213 242 L C 2.272 178.813 176.870 -0.549 0.000 1.100 242 L CA 1.514 56.129 54.840 -0.375 0.000 0.765 242 L CB -0.333 41.446 42.059 -0.468 0.000 0.904 242 L HN 0.376 nan 8.230 nan 0.000 0.437 243 A N -0.873 121.577 122.820 -0.617 0.000 1.935 243 A HA -0.139 4.181 4.320 0.000 0.000 0.214 243 A C 1.784 179.158 177.584 -0.350 0.000 1.178 243 A CA 1.000 52.649 52.037 -0.648 0.000 0.640 243 A CB -0.870 17.659 19.000 -0.786 0.000 0.825 243 A HN 0.654 nan 8.150 nan 0.000 0.447 244 W N 0.628 121.929 121.300 0.002 0.000 2.443 244 W HA -0.086 4.574 4.660 0.000 0.000 0.296 244 W C 2.780 179.348 176.519 0.083 0.000 1.202 244 W CA 1.398 58.785 57.345 0.070 0.000 1.312 244 W CB -0.417 29.088 29.460 0.075 0.000 1.120 244 W HN 0.430 nan 8.180 nan 0.000 0.536 245 T N -2.756 111.956 114.554 0.264 0.000 2.881 245 T HA -0.318 4.032 4.350 0.000 0.000 0.270 245 T C 1.413 176.227 174.700 0.190 0.000 1.068 245 T CA 1.759 63.984 62.100 0.209 0.000 1.131 245 T CB -0.753 68.205 68.868 0.150 0.000 0.871 245 T HN 0.302 nan 8.240 nan 0.000 0.479 246 H N 1.209 120.340 119.070 0.101 0.000 2.423 246 H HA 0.148 4.704 4.556 0.000 0.000 0.297 246 H C 2.245 177.624 175.328 0.085 0.000 1.075 246 H CA 1.620 57.760 56.048 0.153 0.000 1.342 246 H CB -0.103 29.751 29.762 0.152 0.000 1.395 246 H HN 0.352 nan 8.280 nan 0.000 0.530 247 K N -0.278 120.131 120.400 0.016 0.000 2.137 247 K HA -0.024 4.296 4.320 0.000 0.000 0.202 247 K C -0.164 176.129 176.600 -0.512 0.000 1.052 247 K CA 0.965 57.096 56.287 -0.259 0.000 0.961 247 K CB 0.353 32.732 32.500 -0.202 0.000 0.741 247 K HN 0.429 nan 8.250 nan 0.000 0.452 248 H N 0.411 119.566 119.070 0.142 0.000 2.423 248 H HA 0.215 4.772 4.556 0.000 0.000 0.237 248 H C -2.139 173.238 175.328 0.082 0.000 1.391 248 H CA -1.998 54.105 56.048 0.092 0.000 1.453 248 H CB 1.218 31.035 29.762 0.091 0.000 1.484 248 H HN 0.184 nan 8.280 nan 0.000 0.505 249 P HA -0.123 nan 4.420 nan 0.000 0.221 249 P C 0.377 177.735 177.300 0.097 0.000 1.145 249 P CA 0.952 64.110 63.100 0.097 0.000 0.795 249 P CB 0.622 32.353 31.700 0.052 0.000 0.775 250 N N -0.115 118.645 118.700 0.101 0.000 2.480 250 N HA 0.091 4.831 4.740 0.000 0.000 0.281 250 N C -0.084 175.473 175.510 0.078 0.000 1.381 250 N CA -0.052 53.044 53.050 0.078 0.000 0.903 250 N CB 0.078 38.599 38.487 0.056 0.000 1.274 250 N HN 0.042 nan 8.380 nan 0.000 0.505 251 N N 1.293 120.055 118.700 0.103 0.000 2.636 251 N HA 0.084 4.824 4.740 0.000 0.000 0.287 251 N C 0.983 176.532 175.510 0.065 0.000 1.817 251 N CA -0.213 52.875 53.050 0.063 0.000 0.842 251 N CB 0.650 39.157 38.487 0.033 0.000 1.353 251 N HN 0.072 nan 8.380 nan 0.000 0.500 252 L N 1.400 122.665 121.223 0.071 0.000 2.064 252 L HA -0.194 4.146 4.340 0.000 0.000 0.216 252 L C 2.290 179.190 176.870 0.050 0.000 1.077 252 L CA 2.062 56.947 54.840 0.075 0.000 0.766 252 L CB -0.260 41.845 42.059 0.076 0.000 0.890 252 L HN 0.319 nan 8.230 nan 0.000 0.435 253 K N -1.064 119.349 120.400 0.022 0.000 1.977 253 K HA -0.205 4.115 4.320 0.000 0.000 0.218 253 K C 1.890 178.470 176.600 -0.034 0.000 1.051 253 K CA 2.623 58.908 56.287 -0.003 0.000 0.953 253 K CB -0.435 32.053 32.500 -0.021 0.000 0.727 253 K HN 0.242 nan 8.250 nan 0.000 0.445 254 V N 1.416 121.281 119.914 -0.080 0.000 2.252 254 V HA -0.314 3.806 4.120 0.000 0.000 0.249 254 V C 2.545 178.566 176.094 -0.122 0.000 1.056 254 V CA 2.176 64.375 62.300 -0.169 0.000 1.022 254 V CB -1.037 30.578 31.823 -0.346 0.000 0.641 254 V HN 0.612 nan 8.190 nan 0.000 0.445 255 A N -0.822 122.008 122.820 0.017 0.000 1.892 255 A HA -0.305 4.015 4.320 0.000 0.000 0.218 255 A C 2.366 179.992 177.584 0.071 0.000 1.188 255 A CA 2.531 54.660 52.037 0.154 0.000 0.631 255 A CB -1.259 17.877 19.000 0.227 0.000 0.822 255 A HN 0.627 nan 8.150 nan 0.000 0.447 256 C N -0.719 118.614 119.300 0.055 0.000 2.429 256 C HA -0.078 4.382 4.460 0.000 0.000 0.277 256 C C 2.635 177.648 174.990 0.038 0.000 1.262 256 C CA 1.010 60.073 59.018 0.076 0.000 1.733 256 C CB -1.385 26.417 27.740 0.102 0.000 2.010 256 C HN 0.671 nan 8.230 nan 0.000 0.483 257 E N 1.117 121.298 120.200 -0.032 0.000 2.031 257 E HA -0.209 4.141 4.350 0.000 0.000 0.193 257 E C 2.175 178.698 176.600 -0.128 0.000 0.994 257 E CA 1.165 57.522 56.400 -0.071 0.000 0.800 257 E CB -0.200 29.439 29.700 -0.103 0.000 0.752 257 E HN 0.635 nan 8.360 nan 0.000 0.447 258 K N 0.424 120.665 120.400 -0.265 0.000 1.987 258 K HA -0.152 4.168 4.320 0.000 0.000 0.216 258 K C 2.407 178.897 176.600 -0.183 0.000 1.051 258 K CA 1.934 57.956 56.287 -0.440 0.000 0.942 258 K CB -0.537 31.251 32.500 -1.187 0.000 0.722 258 K HN 0.065 nan 8.250 nan 0.000 0.444 259 T N 1.550 116.084 114.554 -0.033 0.000 2.536 259 T HA -0.200 4.150 4.350 0.000 0.000 0.263 259 T C 2.069 176.867 174.700 0.163 0.000 1.115 259 T CA 2.186 64.395 62.100 0.181 0.000 1.180 259 T CB -0.599 68.308 68.868 0.066 0.000 0.864 259 T HN -0.014 nan 8.240 nan 0.000 0.419 260 V N 1.487 121.512 119.914 0.184 0.000 2.380 260 V HA -0.217 3.903 4.120 0.000 0.000 0.251 260 V C 2.693 178.813 176.094 0.043 0.000 1.063 260 V CA 2.066 64.471 62.300 0.174 0.000 1.055 260 V CB -1.042 30.869 31.823 0.146 0.000 0.657 260 V HN 0.451 nan 8.190 nan 0.000 0.455 261 S N 0.411 116.083 115.700 -0.047 0.000 2.351 261 S HA -0.207 4.263 4.470 0.000 0.000 0.220 261 S C 2.321 176.747 174.600 -0.290 0.000 1.035 261 S CA 1.540 59.616 58.200 -0.208 0.000 1.031 261 S CB -0.725 62.352 63.200 -0.205 0.000 0.928 261 S HN 0.679 nan 8.310 nan 0.000 0.433 262 A N 1.441 124.214 122.820 -0.079 0.000 1.903 262 A HA -0.244 4.076 4.320 0.000 0.000 0.219 262 A C 2.141 179.749 177.584 0.039 0.000 1.191 262 A CA 2.216 54.287 52.037 0.057 0.000 0.638 262 A CB -0.774 18.337 19.000 0.185 0.000 0.823 262 A HN 0.397 nan 8.150 nan 0.000 0.451 263 M N -0.982 118.653 119.600 0.058 0.000 2.073 263 M HA -0.195 4.285 4.480 0.000 0.000 0.258 263 M C 2.091 178.383 176.300 -0.012 0.000 1.070 263 M CA 2.281 57.611 55.300 0.051 0.000 1.103 263 M CB -0.873 31.794 32.600 0.112 0.000 1.321 263 M HN 0.699 nan 8.290 nan 0.000 0.405 264 H N -1.092 117.906 119.070 -0.119 0.000 2.289 264 H HA -0.201 4.355 4.556 0.000 0.000 0.296 264 H C 2.003 177.317 175.328 -0.024 0.000 1.091 264 H CA 2.621 58.604 56.048 -0.108 0.000 1.274 264 H CB -0.444 29.229 29.762 -0.148 0.000 1.364 264 H HN 0.611 nan 8.280 nan 0.000 0.490 265 H N -0.433 118.659 119.070 0.037 0.000 2.254 265 H HA -0.152 4.404 4.556 0.000 0.000 0.294 265 H C 2.737 178.008 175.328 -0.095 0.000 1.071 265 H CA 1.419 57.456 56.048 -0.019 0.000 1.228 265 H CB -0.151 29.652 29.762 0.069 0.000 1.358 265 H HN 0.079 nan 8.280 nan 0.000 0.495 266 V N 1.189 121.155 119.914 0.085 0.000 2.226 266 V HA -0.355 3.766 4.120 0.000 0.000 0.254 266 V C 2.609 178.639 176.094 -0.106 0.000 1.065 266 V CA 2.216 64.509 62.300 -0.011 0.000 1.039 266 V CB -0.810 31.001 31.823 -0.020 0.000 0.653 266 V HN 0.319 nan 8.190 nan 0.000 0.450 267 L N -0.756 120.343 121.223 -0.207 0.000 1.990 267 L HA -0.252 4.088 4.340 0.000 0.000 0.213 267 L C 2.834 179.558 176.870 -0.245 0.000 1.072 267 L CA 1.730 56.346 54.840 -0.374 0.000 0.755 267 L CB -0.714 41.035 42.059 -0.516 0.000 0.889 267 L HN 0.393 nan 8.230 nan 0.000 0.432 268 Q N -0.342 119.302 119.800 -0.260 0.000 2.077 268 Q HA -0.284 4.056 4.340 0.000 0.000 0.206 268 Q C 2.243 178.199 176.000 -0.072 0.000 0.989 268 Q CA 1.793 57.483 55.803 -0.189 0.000 0.853 268 Q CB -0.460 28.111 28.738 -0.278 0.000 0.907 268 Q HN 0.454 nan 8.270 nan 0.000 0.418 269 R N 0.017 120.482 120.500 -0.057 0.000 2.083 269 R HA -0.140 4.200 4.340 0.000 0.000 0.237 269 R C 2.177 178.477 176.300 -0.000 0.000 1.137 269 R CA 1.940 58.027 56.100 -0.022 0.000 0.951 269 R CB -0.155 30.133 30.300 -0.019 0.000 0.851 269 R HN 0.226 nan 8.270 nan 0.000 0.434 270 T N 1.493 116.047 114.554 0.000 0.000 2.595 270 T HA -0.186 4.164 4.350 0.000 0.000 0.264 270 T C 1.744 176.521 174.700 0.129 0.000 1.058 270 T CA 1.485 63.627 62.100 0.071 0.000 1.166 270 T CB -0.374 68.552 68.868 0.096 0.000 0.863 270 T HN 0.217 nan 8.240 nan 0.000 0.415 271 I N 1.446 122.126 120.570 0.182 0.000 2.248 271 I HA -0.171 3.999 4.170 0.000 0.000 0.248 271 I C 2.244 178.408 176.117 0.078 0.000 1.107 271 I CA 1.508 62.913 61.300 0.175 0.000 1.373 271 I CB -0.397 37.720 38.000 0.194 0.000 1.055 271 I HN 0.158 nan 8.210 nan 0.000 0.418 272 K N -0.490 119.941 120.400 0.050 0.000 1.969 272 K HA -0.264 4.056 4.320 0.000 0.000 0.216 272 K C 2.429 179.046 176.600 0.028 0.000 1.048 272 K CA 2.275 58.580 56.287 0.030 0.000 0.948 272 K CB -0.870 31.640 32.500 0.017 0.000 0.726 272 K HN 0.508 nan 8.250 nan 0.000 0.442 273 C N 0.631 119.949 119.300 0.029 0.000 2.413 273 C HA -0.118 4.342 4.460 0.000 0.000 0.276 273 C C 2.817 177.824 174.990 0.028 0.000 1.248 273 C CA 1.078 60.112 59.018 0.026 0.000 1.742 273 C CB -1.176 26.580 27.740 0.026 0.000 2.017 273 C HN 0.662 nan 8.230 nan 0.000 0.481 274 A N 0.168 123.012 122.820 0.041 0.000 1.869 274 A HA -0.277 4.043 4.320 0.000 0.000 0.218 274 A C 2.209 179.799 177.584 0.010 0.000 1.203 274 A CA 2.183 54.238 52.037 0.029 0.000 0.638 274 A CB -0.751 18.274 19.000 0.041 0.000 0.831 274 A HN 0.741 nan 8.150 nan 0.000 0.450 275 K N -0.595 119.812 120.400 0.012 0.000 2.211 275 K HA -0.074 4.247 4.320 0.000 0.000 0.204 275 K C 2.206 178.808 176.600 0.003 0.000 1.047 275 K CA 0.911 57.199 56.287 0.001 0.000 0.935 275 K CB -0.296 32.207 32.500 0.005 0.000 0.728 275 K HN 0.505 nan 8.250 nan 0.000 0.452 276 A N 1.798 124.623 122.820 0.008 0.000 1.898 276 A HA -0.164 4.156 4.320 0.000 0.000 0.216 276 A C 1.768 179.356 177.584 0.005 0.000 1.181 276 A CA 1.347 53.388 52.037 0.007 0.000 0.620 276 A CB -0.162 18.844 19.000 0.010 0.000 0.819 276 A HN 0.193 nan 8.150 nan 0.000 0.442 277 K N 0.392 120.796 120.400 0.006 0.000 2.365 277 K HA -0.047 4.273 4.320 0.000 0.000 0.199 277 K C 2.053 178.652 176.600 -0.001 0.000 1.045 277 K CA 1.295 57.585 56.287 0.005 0.000 0.962 277 K CB -0.038 32.467 32.500 0.009 0.000 0.759 277 K HN 0.653 nan 8.250 nan 0.000 0.469 278 S N -0.316 115.380 115.700 -0.006 0.000 2.475 278 S HA 0.200 4.670 4.470 0.000 0.000 0.224 278 S C 0.949 175.543 174.600 -0.011 0.000 1.042 278 S CA 0.102 58.294 58.200 -0.013 0.000 0.935 278 S CB 0.206 63.392 63.200 -0.023 0.000 0.801 278 S HN 0.358 nan 8.310 nan 0.000 0.509 279 G N 1.649 110.445 108.800 -0.007 0.000 2.690 279 G HA2 -0.050 3.910 3.960 0.000 0.000 0.686 279 G HA3 -0.050 3.910 3.960 0.000 0.000 0.686 279 G C -0.947 173.949 174.900 -0.007 0.000 1.277 279 G CA -0.631 44.465 45.100 -0.006 0.000 0.799 279 G HN 0.602 nan 8.290 nan 0.000 0.613 280 E N 0.113 120.310 120.200 -0.005 0.000 2.415 280 E HA 0.414 4.764 4.350 0.000 0.000 0.262 280 E C 1.337 177.932 176.600 -0.008 0.000 1.038 280 E CA 0.158 56.555 56.400 -0.005 0.000 0.921 280 E CB 0.401 30.100 29.700 -0.003 0.000 0.950 280 E HN 2.353 nan 8.360 nan 0.000 0.438 281 G N 1.061 109.855 108.800 -0.010 0.000 2.305 281 G HA2 -0.239 3.721 3.960 0.000 0.000 0.287 281 G HA3 -0.239 3.721 3.960 0.000 0.000 0.287 281 G C -0.206 174.685 174.900 -0.016 0.000 1.036 281 G CA 0.387 45.479 45.100 -0.012 0.000 0.887 281 G HN 0.374 nan 8.290 nan 0.000 0.505 282 V N -0.533 119.369 119.914 -0.019 0.000 2.777 282 V HA 0.483 4.603 4.120 0.000 0.000 0.306 282 V C -0.182 175.893 176.094 -0.032 0.000 1.112 282 V CA -1.650 60.636 62.300 -0.024 0.000 0.917 282 V CB 2.106 33.917 31.823 -0.020 0.000 1.018 282 V HN 0.166 nan 8.190 nan 0.000 0.426 283 K N 3.791 124.166 120.400 -0.042 0.000 2.258 283 K HA 0.466 4.786 4.320 0.000 0.000 0.284 283 K C -2.559 174.000 176.600 -0.067 0.000 1.051 283 K CA -2.017 54.235 56.287 -0.058 0.000 0.923 283 K CB 1.595 34.054 32.500 -0.068 0.000 1.046 283 K HN 0.370 nan 8.250 nan 0.000 0.474 284 P HA -0.050 nan 4.420 nan 0.000 0.264 284 P C -0.264 176.971 177.300 -0.109 0.000 1.183 284 P CA 0.212 63.264 63.100 -0.081 0.000 0.763 284 P CB 0.502 32.151 31.700 -0.086 0.000 0.807 285 S N 4.410 120.049 115.700 -0.101 0.000 2.652 285 S HA 0.330 4.800 4.470 0.000 0.000 0.270 285 S C -1.451 173.030 174.600 -0.198 0.000 1.243 285 S CA -1.117 57.000 58.200 -0.138 0.000 0.999 285 S CB 0.516 63.649 63.200 -0.111 0.000 0.973 285 S HN 0.291 nan 8.310 nan 0.000 0.544 286 P HA -0.178 nan 4.420 nan 0.000 0.216 286 P C 1.461 178.482 177.300 -0.466 0.000 1.150 286 P CA 2.005 64.850 63.100 -0.426 0.000 0.843 286 P CB -0.360 30.940 31.700 -0.666 0.000 0.787 287 A N 0.499 123.038 122.820 -0.469 0.000 1.902 287 A HA -0.210 4.110 4.320 0.000 0.000 0.217 287 A C 2.237 179.829 177.584 0.012 0.000 1.181 287 A CA 1.531 53.526 52.037 -0.071 0.000 0.623 287 A CB -1.392 17.669 19.000 0.101 0.000 0.818 287 A HN 0.262 nan 8.150 nan 0.000 0.443 288 Q N -0.738 119.041 119.800 -0.035 0.000 2.472 288 Q HA 0.175 4.515 4.340 0.000 0.000 0.208 288 Q C 1.117 177.125 176.000 0.013 0.000 0.958 288 Q CA 0.377 56.179 55.803 -0.001 0.000 0.932 288 Q CB -0.074 28.652 28.738 -0.020 0.000 1.007 288 Q HN 0.622 nan 8.270 nan 0.000 0.508 289 L N 0.376 121.597 121.223 -0.003 0.000 2.640 289 L HA 0.118 4.458 4.340 0.000 0.000 0.230 289 L C 0.347 177.326 176.870 0.181 0.000 1.123 289 L CA -0.245 54.619 54.840 0.040 0.000 0.900 289 L CB 0.378 42.365 42.059 -0.120 0.000 1.146 289 L HN 0.093 nan 8.230 nan 0.000 0.484 290 E N 1.691 121.998 120.200 0.179 0.000 2.481 290 E HA 0.027 4.377 4.350 0.000 0.000 0.263 290 E C -0.034 176.708 176.600 0.238 0.000 0.992 290 E CA 0.309 56.860 56.400 0.251 0.000 0.938 290 E CB 0.783 30.631 29.700 0.247 0.000 0.933 290 E HN 0.214 nan 8.360 nan 0.000 0.453 291 L N 3.303 124.675 121.223 0.248 0.000 2.456 291 L HA 0.064 4.404 4.340 0.000 0.000 0.272 291 L C 1.238 178.101 176.870 -0.012 0.000 1.189 291 L CA 0.260 55.166 54.840 0.112 0.000 0.846 291 L CB 0.143 42.242 42.059 0.068 0.000 1.111 291 L HN 0.167 nan 8.230 nan 0.000 0.475 292 R N 2.992 123.450 120.500 -0.071 0.000 3.657 292 R HA 0.093 4.433 4.340 0.000 0.000 0.220 292 R C 0.541 176.689 176.300 -0.252 0.000 1.548 292 R CA -0.438 55.582 56.100 -0.134 0.000 1.465 292 R CB 0.416 30.684 30.300 -0.053 0.000 1.330 292 R HN 0.653 nan 8.270 nan 0.000 0.707 293 M N 1.594 120.862 119.600 -0.553 0.000 2.218 293 M HA -0.192 4.288 4.480 0.000 0.000 0.262 293 M C 1.911 177.947 176.300 -0.440 0.000 1.081 293 M CA 1.974 56.902 55.300 -0.619 0.000 1.100 293 M CB -0.447 31.352 32.600 -1.336 0.000 1.258 293 M HN 0.230 nan 8.290 nan 0.000 0.438 294 V N 0.422 119.966 119.914 -0.617 0.000 2.257 294 V HA -0.399 3.721 4.120 0.000 0.000 0.257 294 V C 2.264 178.286 176.094 -0.121 0.000 1.077 294 V CA 2.513 64.569 62.300 -0.407 0.000 1.063 294 V CB -1.719 29.933 31.823 -0.285 0.000 0.664 294 V HN 0.593 nan 8.190 nan 0.000 0.450 295 Q N 0.592 120.324 119.800 -0.112 0.000 2.234 295 Q HA -0.103 4.237 4.340 0.000 0.000 0.206 295 Q C 2.085 178.082 176.000 -0.005 0.000 0.980 295 Q CA 1.699 57.478 55.803 -0.041 0.000 0.869 295 Q CB -0.435 28.276 28.738 -0.045 0.000 0.912 295 Q HN 0.727 nan 8.270 nan 0.000 0.436 296 S N -0.204 115.494 115.700 -0.003 0.000 2.597 296 S HA 0.114 4.584 4.470 0.000 0.000 0.224 296 S C 1.169 175.841 174.600 0.119 0.000 0.955 296 S CA -0.333 57.896 58.200 0.048 0.000 0.933 296 S CB 0.209 63.430 63.200 0.034 0.000 0.788 296 S HN 0.275 nan 8.310 nan 0.000 0.488 297 K N 2.487 122.989 120.400 0.171 0.000 2.015 297 K HA -0.237 4.083 4.320 0.000 0.000 0.220 297 K C 1.668 178.352 176.600 0.139 0.000 1.055 297 K CA 1.452 57.890 56.287 0.253 0.000 0.951 297 K CB -0.055 32.610 32.500 0.275 0.000 0.725 297 K HN 0.037 nan 8.250 nan 0.000 0.449 298 K N 0.865 121.325 120.400 0.101 0.000 2.063 298 K HA -0.156 4.164 4.320 0.000 0.000 0.208 298 K C 1.815 178.473 176.600 0.096 0.000 1.048 298 K CA 1.677 58.012 56.287 0.079 0.000 0.928 298 K CB -0.552 31.979 32.500 0.052 0.000 0.713 298 K HN 0.352 nan 8.250 nan 0.000 0.442 299 D N 0.699 121.160 120.400 0.102 0.000 2.178 299 D HA -0.085 4.555 4.640 0.000 0.000 0.201 299 D C 2.021 178.445 176.300 0.207 0.000 0.980 299 D CA 0.684 54.774 54.000 0.150 0.000 0.842 299 D CB -0.156 40.736 40.800 0.153 0.000 0.948 299 D HN 0.199 nan 8.370 nan 0.000 0.472 300 I N 0.931 121.610 120.570 0.182 0.000 2.252 300 I HA -0.207 3.963 4.170 0.000 0.000 0.245 300 I C 2.199 178.452 176.117 0.228 0.000 1.102 300 I CA 0.984 62.403 61.300 0.198 0.000 1.385 300 I CB -0.170 37.920 38.000 0.150 0.000 1.064 300 I HN -0.017 nan 8.210 nan 0.000 0.414 301 E N 0.158 120.457 120.200 0.164 0.000 2.085 301 E HA -0.118 4.232 4.350 0.000 0.000 0.194 301 E C 0.417 177.176 176.600 0.265 0.000 0.994 301 E CA 1.041 57.538 56.400 0.162 0.000 0.801 301 E CB 0.056 29.810 29.700 0.090 0.000 0.743 301 E HN 0.214 nan 8.360 nan 0.000 0.453 302 S N 1.094 116.923 115.700 0.215 0.000 2.356 302 S HA 0.185 4.655 4.470 0.000 0.000 0.171 302 S C -2.611 172.077 174.600 0.147 0.000 1.399 302 S CA -0.976 57.330 58.200 0.177 0.000 1.225 302 S CB 1.511 64.779 63.200 0.114 0.000 1.271 302 S HN 0.066 nan 8.310 nan 0.000 0.427 303 P HA 0.274 nan 4.420 nan 0.000 0.282 303 P C -0.267 177.123 177.300 0.150 0.000 1.262 303 P CA -0.271 62.954 63.100 0.208 0.000 0.773 303 P CB 0.760 32.556 31.700 0.160 0.000 0.879 304 E N 2.955 123.335 120.200 0.299 0.000 2.392 304 E HA 0.106 4.456 4.350 0.000 0.000 0.264 304 E C -0.482 176.191 176.600 0.122 0.000 1.024 304 E CA -0.198 56.310 56.400 0.180 0.000 0.903 304 E CB -0.050 29.752 29.700 0.170 0.000 0.963 304 E HN 0.236 nan 8.360 nan 0.000 0.432 305 I N 5.476 126.050 120.570 0.007 0.000 2.406 305 I HA -0.010 4.160 4.170 0.000 0.000 0.293 305 I C 0.934 177.021 176.117 -0.049 0.000 1.101 305 I CA 0.236 61.503 61.300 -0.055 0.000 1.334 305 I CB 0.567 38.519 38.000 -0.080 0.000 1.421 305 I HN 0.493 nan 8.210 nan 0.000 0.513 306 V N 5.032 124.887 119.914 -0.098 0.000 3.578 306 V HA 0.331 4.451 4.120 0.000 0.000 0.290 306 V C 0.255 176.253 176.094 -0.161 0.000 1.376 306 V CA -0.063 62.155 62.300 -0.137 0.000 1.083 306 V CB 0.025 31.712 31.823 -0.227 0.000 0.911 306 V HN 0.412 nan 8.190 nan 0.000 0.433 307 V N -2.010 117.833 119.914 -0.118 0.000 2.577 307 V HA 0.624 4.744 4.120 0.000 0.000 0.303 307 V C -0.979 175.082 176.094 -0.054 0.000 1.042 307 V CA -0.519 61.736 62.300 -0.075 0.000 0.872 307 V CB 1.859 33.651 31.823 -0.050 0.000 0.998 307 V HN 0.277 nan 8.190 nan 0.000 0.423 308 Q N 3.115 122.891 119.800 -0.040 0.000 2.347 308 Q HA 0.656 4.996 4.340 0.000 0.000 0.262 308 Q C 0.113 176.098 176.000 -0.025 0.000 0.980 308 Q CA -0.337 55.444 55.803 -0.038 0.000 0.867 308 Q CB 1.948 30.663 28.738 -0.038 0.000 1.242 308 Q HN 1.154 nan 8.270 nan 0.000 0.453 309 A N 2.729 125.536 122.820 -0.022 0.000 2.440 309 A HA 0.321 4.641 4.320 0.000 0.000 0.251 309 A C 0.292 177.869 177.584 -0.012 0.000 1.089 309 A CA -0.165 51.867 52.037 -0.009 0.000 0.779 309 A CB 0.139 19.138 19.000 -0.003 0.000 1.022 309 A HN 0.674 nan 8.150 nan 0.000 0.492 310 T N 0.224 114.774 114.554 -0.008 0.000 2.799 310 T HA 0.514 4.864 4.350 0.000 0.000 0.286 310 T C -0.230 174.467 174.700 -0.005 0.000 0.973 310 T CA -0.703 61.390 62.100 -0.011 0.000 1.035 310 T CB 1.043 69.903 68.868 -0.014 0.000 0.932 310 T HN 0.437 nan 8.240 nan 0.000 0.469 311 V N 5.176 125.086 119.914 -0.007 0.000 2.368 311 V HA 0.283 4.403 4.120 0.000 0.000 0.266 311 V C 0.582 176.675 176.094 -0.003 0.000 1.045 311 V CA -0.700 61.598 62.300 -0.003 0.000 0.899 311 V CB -0.078 31.742 31.823 -0.005 0.000 1.006 311 V HN 0.793 nan 8.190 nan 0.000 0.470 312 L N 0.000 121.224 121.223 0.002 0.000 2.949 312 L HA 0.000 4.340 4.340 0.000 0.000 0.249 312 L CA 0.000 54.840 54.840 0.000 0.000 0.813 312 L CB 0.000 42.061 42.059 0.003 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502