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_C 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 0.000 176.212 176.300 -0.146 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.147 0.000 0.988 1 M CB 0.000 32.420 32.600 -0.300 0.000 1.302 2 E N 0.004 120.136 120.200 -0.113 0.000 2.641 2 E HA 0.326 4.676 4.350 -0.000 0.000 0.224 2 E C -0.911 175.636 176.600 -0.089 0.000 0.951 2 E CA 0.317 56.663 56.400 -0.089 0.000 1.102 2 E CB 0.674 30.345 29.700 -0.049 0.000 1.091 2 E HN 0.782 nan 8.360 nan 0.000 0.507 3 E N 0.475 120.614 120.200 -0.102 0.000 2.342 3 E HA 0.188 4.538 4.350 -0.000 0.000 0.257 3 E C -0.084 176.449 176.600 -0.112 0.000 1.150 3 E CA -0.367 55.990 56.400 -0.072 0.000 0.926 3 E CB 0.496 30.188 29.700 -0.014 0.000 1.074 3 E HN -0.087 nan 8.360 nan 0.000 0.449 4 E N 0.695 120.858 120.200 -0.061 0.000 2.452 4 E HA 0.080 4.430 4.350 -0.000 0.000 0.293 4 E C -0.848 175.733 176.600 -0.032 0.000 1.535 4 E CA -0.086 56.282 56.400 -0.054 0.000 1.816 4 E CB -0.494 29.191 29.700 -0.026 0.000 1.494 4 E HN 0.340 nan 8.360 nan 0.000 0.464 5 C N 1.354 120.600 119.300 -0.090 0.000 2.464 5 C HA 0.242 4.702 4.460 -0.000 0.000 0.370 5 C C 1.075 176.150 174.990 0.141 0.000 1.267 5 C CA -0.508 58.526 59.018 0.027 0.000 1.781 5 C CB -0.529 27.151 27.740 -0.101 0.000 2.431 5 C HN 0.388 nan 8.230 nan 0.000 0.556 6 R N 2.707 123.331 120.500 0.208 0.000 2.407 6 R HA 0.685 5.025 4.340 -0.000 0.000 0.303 6 R C -1.381 175.145 176.300 0.377 0.000 0.981 6 R CA -0.283 55.966 56.100 0.249 0.000 0.905 6 R CB 0.878 31.278 30.300 0.166 0.000 1.099 6 R HN 0.597 nan 8.270 nan 0.000 0.459 7 V N 5.899 126.003 119.914 0.317 0.000 2.483 7 V HA 0.269 4.389 4.120 -0.000 0.000 0.297 7 V C -0.761 175.390 176.094 0.095 0.000 1.027 7 V CA -0.928 61.501 62.300 0.216 0.000 0.855 7 V CB 1.500 33.346 31.823 0.039 0.000 0.995 7 V HN 0.622 nan 8.190 nan 0.000 0.424 8 L N 4.568 125.711 121.223 -0.134 0.000 2.315 8 L HA 0.530 4.870 4.340 -0.000 0.000 0.278 8 L C 0.397 177.148 176.870 -0.198 0.000 1.088 8 L CA 0.650 55.239 54.840 -0.419 0.000 0.899 8 L CB 0.932 42.327 42.059 -1.108 0.000 1.277 8 L HN 0.676 nan 8.230 nan 0.000 0.431 9 S N 5.761 121.413 115.700 -0.081 0.000 2.452 9 S HA 0.569 5.039 4.470 -0.000 0.000 0.284 9 S C -0.181 174.421 174.600 0.003 0.000 1.171 9 S CA -0.558 57.628 58.200 -0.022 0.000 1.064 9 S CB 0.096 63.299 63.200 0.004 0.000 0.967 9 S HN 0.543 nan 8.310 nan 0.000 0.484 10 I N 5.685 126.273 120.570 0.029 0.000 2.405 10 I HA 0.387 4.557 4.170 -0.000 0.000 0.280 10 I C -0.074 176.136 176.117 0.155 0.000 1.027 10 I CA -0.311 61.045 61.300 0.092 0.000 1.161 10 I CB 0.854 38.894 38.000 0.066 0.000 1.300 10 I HN 0.655 nan 8.210 nan 0.000 0.463 11 Q N 2.914 122.797 119.800 0.137 0.000 2.707 11 Q HA 0.400 4.740 4.340 -0.000 0.000 0.307 11 Q C -0.605 175.439 176.000 0.074 0.000 0.934 11 Q CA -1.070 54.814 55.803 0.135 0.000 0.753 11 Q CB 1.731 30.540 28.738 0.119 0.000 1.478 11 Q HN 0.599 nan 8.270 nan 0.000 0.458 12 S N -0.370 115.363 115.700 0.056 0.000 2.573 12 S HA 0.240 4.710 4.470 -0.000 0.000 0.277 12 S C -0.652 173.881 174.600 -0.112 0.000 1.346 12 S CA -0.198 57.942 58.200 -0.101 0.000 1.034 12 S CB 0.422 63.456 63.200 -0.277 0.000 0.879 12 S HN 0.658 nan 8.310 nan 0.000 0.528 13 H N -0.157 118.751 119.070 -0.270 0.000 2.679 13 H HA 0.620 5.176 4.556 0.000 0.000 0.360 13 H C -0.892 174.303 175.328 -0.221 0.000 1.105 13 H CA -0.918 55.014 56.048 -0.193 0.000 1.196 13 H CB 1.627 31.310 29.762 -0.131 0.000 1.636 13 H HN 0.761 nan 8.280 nan 0.000 0.531 14 V N 3.199 122.732 119.914 -0.635 0.000 2.680 14 V HA 0.363 4.483 4.120 -0.000 0.000 0.309 14 V C 0.551 176.407 176.094 -0.396 0.000 1.052 14 V CA -0.736 61.367 62.300 -0.328 0.000 0.908 14 V CB 1.027 32.686 31.823 -0.273 0.000 1.001 14 V HN 0.728 nan 8.190 nan 0.000 0.431 15 V N 2.166 122.032 119.914 -0.080 0.000 2.261 15 V HA -0.044 4.076 4.120 -0.000 0.000 0.246 15 V C 1.517 177.519 176.094 -0.153 0.000 1.047 15 V CA 2.152 64.442 62.300 -0.018 0.000 1.015 15 V CB -0.470 31.362 31.823 0.016 0.000 0.642 15 V HN 1.007 nan 8.190 nan 0.000 0.446 16 R N -0.174 120.211 120.500 -0.191 0.000 2.460 16 R HA 0.531 4.871 4.340 -0.000 0.000 0.303 16 R C -0.015 176.121 176.300 -0.273 0.000 0.968 16 R CA 0.733 56.701 56.100 -0.219 0.000 0.889 16 R CB 1.276 31.468 30.300 -0.179 0.000 1.123 16 R HN 0.540 nan 8.270 nan 0.000 0.455 17 G N 2.286 110.901 108.800 -0.309 0.000 2.655 17 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.680 17 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.680 17 G C -1.852 172.710 174.900 -0.563 0.000 1.302 17 G CA -0.707 44.248 45.100 -0.242 0.000 0.872 17 G HN 0.520 nan 8.290 nan 0.000 0.540 18 Y N -0.926 119.382 120.300 0.014 0.000 2.376 18 Y HA 0.692 5.242 4.550 -0.000 0.000 0.326 18 Y C 0.494 176.395 175.900 0.003 0.000 0.970 18 Y CA -0.612 57.480 58.100 -0.013 0.000 1.248 18 Y CB 2.033 40.489 38.460 -0.006 0.000 1.117 18 Y HN 0.707 nan 8.280 nan 0.000 0.476 19 V N 1.591 121.516 119.914 0.018 0.000 3.236 19 V HA 0.702 4.822 4.120 -0.000 0.000 0.287 19 V C 0.231 176.275 176.094 -0.083 0.000 1.491 19 V CA -0.159 62.125 62.300 -0.026 0.000 1.037 19 V CB 1.764 33.549 31.823 -0.063 0.000 1.160 19 V HN 0.976 nan 8.190 nan 0.000 0.453 20 G N 3.787 112.548 108.800 -0.064 0.000 2.564 20 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.273 20 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.273 20 G C 0.732 175.632 174.900 -0.001 0.000 1.242 20 G CA 1.147 46.221 45.100 -0.044 0.000 0.951 20 G HN 1.043 nan 8.290 nan 0.000 0.564 21 N N -0.030 118.674 118.700 0.007 0.000 2.205 21 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 21 N C 2.448 177.982 175.510 0.039 0.000 1.015 21 N CA 1.265 54.341 53.050 0.043 0.000 0.862 21 N CB -0.104 38.429 38.487 0.077 0.000 0.986 21 N HN 0.374 nan 8.380 nan 0.000 0.429 22 R N 0.377 120.850 120.500 -0.044 0.000 2.105 22 R HA -0.051 4.289 4.340 -0.000 0.000 0.239 22 R C 1.756 178.129 176.300 0.122 0.000 1.135 22 R CA 1.183 57.241 56.100 -0.070 0.000 0.967 22 R CB -0.455 29.654 30.300 -0.317 0.000 0.861 22 R HN 0.271 nan 8.270 nan 0.000 0.442 23 A N -0.288 122.608 122.820 0.127 0.000 2.147 23 A HA 0.255 4.575 4.320 -0.000 0.000 0.211 23 A C 2.006 179.682 177.584 0.152 0.000 1.160 23 A CA 0.896 53.056 52.037 0.205 0.000 0.781 23 A CB 0.084 19.179 19.000 0.159 0.000 0.842 23 A HN 0.288 nan 8.150 nan 0.000 0.475 24 A N -0.926 121.958 122.820 0.106 0.000 1.956 24 A HA 0.117 4.437 4.320 -0.000 0.000 0.212 24 A C 2.154 179.774 177.584 0.060 0.000 1.188 24 A CA 1.713 53.789 52.037 0.065 0.000 0.675 24 A CB -0.741 18.282 19.000 0.038 0.000 0.845 24 A HN 0.336 nan 8.150 nan 0.000 0.455 25 T N -0.447 114.168 114.554 0.100 0.000 2.777 25 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 25 T C 1.637 176.417 174.700 0.132 0.000 1.040 25 T CA 1.465 63.625 62.100 0.100 0.000 1.141 25 T CB -0.412 68.528 68.868 0.121 0.000 0.868 25 T HN 0.387 nan 8.240 nan 0.000 0.444 26 F N 3.098 123.080 119.950 0.053 0.000 2.069 26 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 26 F C -1.011 174.799 175.800 0.017 0.000 1.113 26 F CA 0.832 58.862 58.000 0.049 0.000 1.214 26 F CB -1.300 37.745 39.000 0.075 0.000 0.978 26 F HN 0.122 nan 8.300 nan 0.000 0.474 27 P HA -0.224 nan 4.420 nan 0.000 0.212 27 P C 2.191 179.395 177.300 -0.161 0.000 1.178 27 P CA 2.108 65.164 63.100 -0.074 0.000 0.915 27 P CB -0.171 31.530 31.700 0.003 0.000 0.788 28 L N -1.079 120.058 121.223 -0.145 0.000 2.043 28 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 28 L C 2.674 179.519 176.870 -0.042 0.000 1.075 28 L CA 1.766 56.511 54.840 -0.158 0.000 0.752 28 L CB -0.997 40.938 42.059 -0.207 0.000 0.891 28 L HN 0.106 nan 8.230 nan 0.000 0.432 29 Q N -0.413 119.332 119.800 -0.091 0.000 1.990 29 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 29 Q C 2.302 178.192 176.000 -0.183 0.000 0.980 29 Q CA 1.940 57.681 55.803 -0.102 0.000 0.832 29 Q CB -0.415 28.264 28.738 -0.100 0.000 0.897 29 Q HN 0.574 nan 8.270 nan 0.000 0.427 30 V N -1.167 118.527 119.914 -0.366 0.000 2.982 30 V HA -0.156 3.964 4.120 -0.000 0.000 0.265 30 V C 1.698 177.679 176.094 -0.189 0.000 1.122 30 V CA 1.415 63.505 62.300 -0.350 0.000 1.143 30 V CB -0.566 30.920 31.823 -0.562 0.000 0.726 30 V HN 0.272 nan 8.190 nan 0.000 0.507 31 L N 0.473 121.608 121.223 -0.147 0.000 2.509 31 L HA 0.435 4.775 4.340 -0.000 0.000 0.222 31 L C 2.022 178.834 176.870 -0.096 0.000 1.123 31 L CA 0.936 55.716 54.840 -0.100 0.000 0.856 31 L CB 0.010 42.001 42.059 -0.114 0.000 0.985 31 L HN 0.641 nan 8.230 nan 0.000 0.456 32 G N -0.976 107.768 108.800 -0.093 0.000 2.231 32 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.206 32 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.206 32 G C 0.125 174.869 174.900 -0.260 0.000 0.996 32 G CA -0.629 44.355 45.100 -0.193 0.000 0.645 32 G HN 0.071 nan 8.290 nan 0.000 0.498 33 F N 1.326 121.162 119.950 -0.189 0.000 2.410 33 F HA 0.640 5.167 4.527 -0.000 0.000 0.334 33 F C 0.792 176.531 175.800 -0.101 0.000 1.134 33 F CA -0.566 57.331 58.000 -0.173 0.000 1.227 33 F CB 0.988 39.847 39.000 -0.235 0.000 1.194 33 F HN -0.010 nan 8.300 nan 0.000 0.571 34 E N 1.655 121.924 120.200 0.115 0.000 2.115 34 E HA 0.414 4.764 4.350 -0.000 0.000 0.282 34 E C -1.325 175.352 176.600 0.129 0.000 0.987 34 E CA -0.322 56.129 56.400 0.085 0.000 0.797 34 E CB 0.710 30.446 29.700 0.059 0.000 1.086 34 E HN 0.327 nan 8.360 nan 0.000 0.397 35 V N 4.119 124.094 119.914 0.102 0.000 2.532 35 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 35 V C -0.457 175.708 176.094 0.118 0.000 1.041 35 V CA -0.807 61.555 62.300 0.102 0.000 0.926 35 V CB 1.823 33.684 31.823 0.064 0.000 0.992 35 V HN 0.602 nan 8.190 nan 0.000 0.457 36 D N 3.137 123.618 120.400 0.135 0.000 2.453 36 D HA 0.633 5.273 4.640 -0.000 0.000 0.238 36 D C -0.202 176.137 176.300 0.065 0.000 1.088 36 D CA 0.097 54.183 54.000 0.143 0.000 0.854 36 D CB 1.689 42.668 40.800 0.297 0.000 1.076 36 D HN 0.794 nan 8.370 nan 0.000 0.533 37 A N 2.334 125.194 122.820 0.067 0.000 2.260 37 A HA 0.593 4.913 4.320 -0.000 0.000 0.314 37 A C -0.418 177.201 177.584 0.057 0.000 1.257 37 A CA -0.565 51.505 52.037 0.056 0.000 0.871 37 A CB 0.735 19.777 19.000 0.069 0.000 1.166 37 A HN 0.373 nan 8.150 nan 0.000 0.522 38 V N 4.163 124.113 119.914 0.059 0.000 2.384 38 V HA 0.262 4.382 4.120 -0.000 0.000 0.287 38 V C -0.511 175.645 176.094 0.102 0.000 1.020 38 V CA -0.945 61.407 62.300 0.087 0.000 0.850 38 V CB 1.558 33.445 31.823 0.106 0.000 0.987 38 V HN 0.857 nan 8.190 nan 0.000 0.436 39 N N 2.965 121.708 118.700 0.072 0.000 2.462 39 N HA 0.130 4.870 4.740 -0.000 0.000 0.242 39 N C 1.277 176.778 175.510 -0.016 0.000 1.010 39 N CA -0.001 53.070 53.050 0.036 0.000 0.939 39 N CB 1.830 40.314 38.487 -0.004 0.000 1.127 39 N HN 0.787 nan 8.380 nan 0.000 0.509 40 S N 0.757 116.418 115.700 -0.066 0.000 2.419 40 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 40 S C 0.983 175.357 174.600 -0.376 0.000 1.019 40 S CA 0.680 58.636 58.200 -0.408 0.000 0.982 40 S CB -0.286 62.648 63.200 -0.444 0.000 0.789 40 S HN 0.436 nan 8.310 nan 0.000 0.490 41 V N -2.447 117.302 119.914 -0.274 0.000 3.204 41 V HA 0.654 4.774 4.120 -0.000 0.000 0.298 41 V C -1.566 174.320 176.094 -0.347 0.000 1.328 41 V CA -1.095 60.985 62.300 -0.367 0.000 1.035 41 V CB 1.917 33.278 31.823 -0.770 0.000 1.095 41 V HN 0.226 nan 8.190 nan 0.000 0.442 42 Q N 1.874 121.541 119.800 -0.222 0.000 2.337 42 Q HA 0.627 4.967 4.340 -0.000 0.000 0.264 42 Q C -2.245 173.896 176.000 0.235 0.000 1.007 42 Q CA -0.468 55.324 55.803 -0.019 0.000 0.727 42 Q CB 1.447 30.196 28.738 0.018 0.000 1.256 42 Q HN 0.732 nan 8.270 nan 0.000 0.467 43 F N 0.176 120.183 119.950 0.094 0.000 2.541 43 F HA 0.344 4.871 4.527 -0.000 0.000 0.331 43 F C 1.679 177.499 175.800 0.033 0.000 1.057 43 F CA -0.983 57.077 58.000 0.100 0.000 0.975 43 F CB 1.489 40.536 39.000 0.078 0.000 1.246 43 F HN 0.649 nan 8.300 nan 0.000 0.484 44 S N 0.753 116.595 115.700 0.237 0.000 2.356 44 S HA -0.085 4.385 4.470 -0.000 0.000 0.223 44 S C 0.253 174.805 174.600 -0.079 0.000 1.032 44 S CA 1.386 59.616 58.200 0.049 0.000 1.005 44 S CB -0.811 62.394 63.200 0.007 0.000 0.867 44 S HN 0.834 nan 8.310 nan 0.000 0.449 45 N N -0.258 118.377 118.700 -0.108 0.000 3.439 45 N HA 0.421 5.161 4.740 -0.000 0.000 0.313 45 N C -1.174 174.223 175.510 -0.188 0.000 1.598 45 N CA -0.871 51.957 53.050 -0.370 0.000 0.830 45 N CB 0.170 38.037 38.487 -1.032 0.000 1.849 45 N HN 0.429 nan 8.380 nan 0.000 0.598 46 H N -2.442 116.500 119.070 -0.212 0.000 2.487 46 H HA 0.367 4.923 4.556 -0.000 0.000 0.333 46 H C 0.756 176.028 175.328 -0.093 0.000 1.114 46 H CA -0.104 55.860 56.048 -0.139 0.000 1.310 46 H CB 0.808 30.507 29.762 -0.106 0.000 1.462 46 H HN 0.728 nan 8.280 nan 0.000 0.516 47 T N -0.643 113.793 114.554 -0.197 0.000 3.026 47 T HA -0.149 4.201 4.350 -0.000 0.000 0.271 47 T C 1.959 176.709 174.700 0.082 0.000 1.149 47 T CA 0.871 62.753 62.100 -0.363 0.000 1.088 47 T CB -0.871 67.576 68.868 -0.701 0.000 0.857 47 T HN 0.812 nan 8.240 nan 0.000 0.551 48 G N -0.437 108.638 108.800 0.458 0.000 2.484 48 G HA2 0.071 4.031 3.960 -0.000 0.000 0.218 48 G HA3 0.071 4.031 3.960 -0.000 0.000 0.218 48 G C 0.226 175.213 174.900 0.144 0.000 1.130 48 G CA -0.270 45.017 45.100 0.311 0.000 0.784 48 G HN 0.598 nan 8.290 nan 0.000 0.543 49 Y N 0.542 120.819 120.300 -0.038 0.000 2.379 49 Y HA 0.175 4.725 4.550 0.000 0.000 0.337 49 Y C 2.098 178.012 175.900 0.023 0.000 1.238 49 Y CA -0.080 57.990 58.100 -0.050 0.000 1.405 49 Y CB 1.173 39.580 38.460 -0.088 0.000 1.310 49 Y HN -0.013 nan 8.280 nan 0.000 0.569 50 S N 0.189 115.952 115.700 0.105 0.000 2.365 50 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 50 S C 0.129 174.584 174.600 -0.242 0.000 1.039 50 S CA 1.178 59.305 58.200 -0.123 0.000 1.033 50 S CB -0.319 62.736 63.200 -0.242 0.000 0.887 50 S HN 0.541 nan 8.310 nan 0.000 0.447 51 H N -0.902 118.258 119.070 0.150 0.000 2.621 51 H HA 0.452 5.008 4.556 0.000 0.000 0.360 51 H C -0.621 174.801 175.328 0.157 0.000 1.163 51 H CA -0.843 55.244 56.048 0.066 0.000 1.194 51 H CB 1.426 31.179 29.762 -0.015 0.000 1.649 51 H HN 0.491 nan 8.280 nan 0.000 0.532 52 W N 0.858 122.168 121.300 0.016 0.000 4.020 52 W HA 0.450 5.110 4.660 -0.000 0.000 0.293 52 W C -2.132 174.281 176.519 -0.177 0.000 1.236 52 W CA -0.813 56.466 57.345 -0.110 0.000 1.265 52 W CB 0.969 30.330 29.460 -0.165 0.000 1.248 52 W HN 0.441 nan 8.180 nan 0.000 0.501 53 K N 2.000 122.357 120.400 -0.072 0.000 2.400 53 K HA 0.881 5.201 4.320 -0.000 0.000 0.246 53 K C -0.041 176.583 176.600 0.040 0.000 0.995 53 K CA -0.762 55.403 56.287 -0.204 0.000 0.840 53 K CB 2.721 35.132 32.500 -0.148 0.000 1.293 53 K HN 0.847 nan 8.250 nan 0.000 0.445 54 G N 0.336 109.174 108.800 0.064 0.000 2.343 54 G HA2 0.092 4.052 3.960 -0.000 0.000 0.289 54 G HA3 0.092 4.052 3.960 -0.000 0.000 0.289 54 G C -2.039 173.058 174.900 0.330 0.000 1.295 54 G CA -0.722 44.570 45.100 0.321 0.000 0.869 54 G HN 0.426 nan 8.290 nan 0.000 0.522 55 Q N -0.821 119.218 119.800 0.398 0.000 2.445 55 Q HA 0.835 5.175 4.340 -0.000 0.000 0.281 55 Q C -0.863 175.330 176.000 0.322 0.000 1.101 55 Q CA -1.045 54.928 55.803 0.283 0.000 0.833 55 Q CB 2.295 31.120 28.738 0.144 0.000 1.416 55 Q HN 0.858 nan 8.270 nan 0.000 0.451 56 V N 0.545 120.584 119.914 0.208 0.000 3.001 56 V HA 0.500 4.620 4.120 -0.000 0.000 0.314 56 V C -0.622 175.482 176.094 0.016 0.000 1.099 56 V CA -0.924 61.443 62.300 0.111 0.000 0.989 56 V CB 1.947 33.870 31.823 0.167 0.000 1.040 56 V HN 0.616 nan 8.190 nan 0.000 0.434 57 L N 2.714 123.875 121.223 -0.102 0.000 2.334 57 L HA 0.615 4.955 4.340 -0.000 0.000 0.272 57 L C -0.084 176.795 176.870 0.015 0.000 1.020 57 L CA 0.002 54.818 54.840 -0.041 0.000 0.812 57 L CB 1.732 43.770 42.059 -0.035 0.000 1.264 57 L HN 0.965 nan 8.230 nan 0.000 0.439 58 N N -1.832 116.957 118.700 0.148 0.000 2.453 58 N HA 0.360 5.100 4.740 -0.000 0.000 0.290 58 N C 0.509 176.178 175.510 0.265 0.000 1.250 58 N CA -0.347 52.822 53.050 0.197 0.000 0.815 58 N CB 0.804 39.360 38.487 0.115 0.000 1.381 58 N HN 0.424 nan 8.380 nan 0.000 0.510 59 S N -0.532 115.289 115.700 0.201 0.000 2.399 59 S HA -0.290 4.180 4.470 -0.000 0.000 0.235 59 S C 0.778 175.417 174.600 0.065 0.000 1.063 59 S CA 1.815 60.069 58.200 0.091 0.000 1.070 59 S CB -0.682 62.541 63.200 0.037 0.000 0.904 59 S HN 0.686 nan 8.310 nan 0.000 0.456 60 D N 1.447 121.894 120.400 0.077 0.000 2.117 60 D HA -0.042 4.598 4.640 -0.000 0.000 0.198 60 D C 2.133 178.480 176.300 0.078 0.000 0.982 60 D CA 1.166 55.203 54.000 0.062 0.000 0.828 60 D CB -0.412 40.420 40.800 0.054 0.000 0.967 60 D HN 0.615 nan 8.370 nan 0.000 0.464 61 E N 0.139 120.404 120.200 0.109 0.000 2.153 61 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 61 E C 2.045 178.730 176.600 0.142 0.000 0.988 61 E CA 0.333 56.803 56.400 0.117 0.000 0.811 61 E CB -0.046 29.728 29.700 0.125 0.000 0.746 61 E HN 0.154 nan 8.360 nan 0.000 0.466 62 L N 1.335 122.661 121.223 0.173 0.000 2.109 62 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 62 L C 2.429 179.333 176.870 0.057 0.000 1.086 62 L CA 1.720 56.623 54.840 0.104 0.000 0.760 62 L CB -0.451 41.519 42.059 -0.149 0.000 0.910 62 L HN -0.036 nan 8.230 nan 0.000 0.437 63 Q N 0.171 119.999 119.800 0.047 0.000 2.030 63 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 63 Q C 2.155 178.210 176.000 0.092 0.000 0.986 63 Q CA 2.292 58.139 55.803 0.073 0.000 0.843 63 Q CB -0.312 28.454 28.738 0.047 0.000 0.904 63 Q HN 0.619 nan 8.270 nan 0.000 0.420 64 E N -0.403 119.838 120.200 0.068 0.000 2.055 64 E HA -0.259 4.090 4.350 -0.000 0.000 0.209 64 E C 1.980 178.611 176.600 0.053 0.000 1.036 64 E CA 1.897 58.328 56.400 0.051 0.000 0.849 64 E CB -0.363 29.366 29.700 0.049 0.000 0.767 64 E HN 0.398 nan 8.360 nan 0.000 0.461 65 L N -0.358 120.909 121.223 0.074 0.000 1.990 65 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 65 L C 2.612 179.535 176.870 0.088 0.000 1.072 65 L CA 1.634 56.520 54.840 0.078 0.000 0.755 65 L CB -0.751 41.368 42.059 0.101 0.000 0.889 65 L HN 0.279 nan 8.230 nan 0.000 0.432 66 Y N 1.277 121.574 120.300 -0.004 0.000 2.128 66 Y HA -0.304 4.246 4.550 0.000 0.000 0.284 66 Y C 2.362 178.261 175.900 -0.002 0.000 1.154 66 Y CA 1.783 59.879 58.100 -0.006 0.000 1.149 66 Y CB -0.423 38.016 38.460 -0.036 0.000 0.976 66 Y HN 0.242 nan 8.280 nan 0.000 0.505 67 D N -0.660 119.720 120.400 -0.033 0.000 2.104 67 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 67 D C 2.422 178.641 176.300 -0.135 0.000 0.994 67 D CA 1.587 55.527 54.000 -0.099 0.000 0.830 67 D CB -1.005 39.782 40.800 -0.020 0.000 0.959 67 D HN 0.498 nan 8.370 nan 0.000 0.452 68 G N 0.836 109.589 108.800 -0.079 0.000 2.553 68 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 68 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 68 G C 1.743 176.572 174.900 -0.118 0.000 1.195 68 G CA 0.868 45.922 45.100 -0.077 0.000 0.779 68 G HN 0.289 nan 8.290 nan 0.000 0.577 69 L N -0.080 121.067 121.223 -0.127 0.000 2.046 69 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 69 L C 2.763 179.495 176.870 -0.229 0.000 1.077 69 L CA 1.449 56.208 54.840 -0.136 0.000 0.747 69 L CB -0.415 41.600 42.059 -0.074 0.000 0.896 69 L HN 0.153 nan 8.230 nan 0.000 0.432 70 K N 1.145 121.330 120.400 -0.358 0.000 1.987 70 K HA -0.185 4.135 4.320 -0.000 0.000 0.216 70 K C 1.988 178.424 176.600 -0.274 0.000 1.051 70 K CA 1.778 57.860 56.287 -0.341 0.000 0.942 70 K CB -0.814 31.456 32.500 -0.382 0.000 0.722 70 K HN 0.100 nan 8.250 nan 0.000 0.444 71 L N 0.873 121.942 121.223 -0.256 0.000 2.103 71 L HA -0.285 4.055 4.340 -0.000 0.000 0.215 71 L C 1.813 178.376 176.870 -0.511 0.000 1.080 71 L CA 1.574 56.234 54.840 -0.300 0.000 0.764 71 L CB -0.542 41.406 42.059 -0.186 0.000 0.890 71 L HN 0.340 nan 8.230 nan 0.000 0.435 72 N N -1.660 116.807 118.700 -0.389 0.000 2.353 72 N HA -0.055 4.685 4.740 -0.000 0.000 0.185 72 N C -0.163 175.164 175.510 -0.305 0.000 1.098 72 N CA 0.257 53.097 53.050 -0.350 0.000 0.872 72 N CB 0.162 38.555 38.487 -0.156 0.000 0.970 72 N HN 0.368 nan 8.380 nan 0.000 0.467 73 H N -1.356 117.665 119.070 -0.081 0.000 2.931 73 H HA -0.073 4.483 4.556 -0.000 0.000 0.290 73 H C 0.528 175.800 175.328 -0.093 0.000 1.264 73 H CA 0.710 56.708 56.048 -0.082 0.000 1.140 73 H CB -2.027 27.698 29.762 -0.062 0.000 1.343 73 H HN 0.129 nan 8.280 nan 0.000 0.403 74 V N -1.579 118.312 119.914 -0.038 0.000 3.176 74 V HA 0.123 4.243 4.120 -0.000 0.000 0.332 74 V C 1.162 177.163 176.094 -0.156 0.000 1.414 74 V CA 0.096 62.346 62.300 -0.084 0.000 1.133 74 V CB 0.684 32.469 31.823 -0.063 0.000 1.088 74 V HN 0.414 nan 8.190 nan 0.000 0.473 75 N N 1.821 120.455 118.700 -0.111 0.000 3.245 75 N HA 0.196 4.936 4.740 -0.000 0.000 0.296 75 N C -0.382 175.060 175.510 -0.113 0.000 1.254 75 N CA 0.004 53.039 53.050 -0.025 0.000 1.190 75 N CB 0.365 38.820 38.487 -0.053 0.000 1.460 75 N HN 0.741 nan 8.380 nan 0.000 0.538 76 Q N 1.459 120.943 119.800 -0.527 0.000 2.275 76 Q HA 0.380 4.720 4.340 -0.000 0.000 0.266 76 Q C -1.379 174.177 176.000 -0.740 0.000 1.002 76 Q CA -0.548 55.019 55.803 -0.394 0.000 0.761 76 Q CB 1.542 30.147 28.738 -0.221 0.000 1.255 76 Q HN 0.387 nan 8.270 nan 0.000 0.446 77 Y N -0.160 120.171 120.300 0.052 0.000 2.662 77 Y HA 0.388 4.938 4.550 -0.000 0.000 0.335 77 Y C 0.647 176.578 175.900 0.052 0.000 1.066 77 Y CA -0.854 57.285 58.100 0.064 0.000 1.116 77 Y CB 1.542 40.044 38.460 0.071 0.000 1.308 77 Y HN 0.511 nan 8.280 nan 0.000 0.502 78 D N -1.113 119.446 120.400 0.264 0.000 2.473 78 D HA 0.103 4.743 4.640 -0.000 0.000 0.230 78 D C -0.829 175.429 176.300 -0.069 0.000 1.097 78 D CA 0.855 54.927 54.000 0.119 0.000 0.861 78 D CB 0.903 41.835 40.800 0.220 0.000 1.114 78 D HN 0.323 nan 8.370 nan 0.000 0.500 79 Y N -0.377 120.021 120.300 0.165 0.000 2.644 79 Y HA 0.489 5.039 4.550 -0.000 0.000 0.338 79 Y C -0.499 175.433 175.900 0.054 0.000 1.119 79 Y CA -0.984 57.180 58.100 0.108 0.000 1.060 79 Y CB 2.185 40.678 38.460 0.056 0.000 1.294 79 Y HN -0.435 nan 8.280 nan 0.000 0.472 80 V N 2.487 122.528 119.914 0.212 0.000 2.711 80 V HA 0.419 4.539 4.120 -0.000 0.000 0.304 80 V C -1.681 174.513 176.094 0.165 0.000 1.097 80 V CA -0.587 61.725 62.300 0.020 0.000 0.906 80 V CB 2.129 33.813 31.823 -0.232 0.000 1.015 80 V HN 0.490 nan 8.190 nan 0.000 0.427 81 L N 5.402 126.677 121.223 0.085 0.000 2.356 81 L HA 0.937 5.277 4.340 -0.000 0.000 0.277 81 L C 0.006 176.960 176.870 0.141 0.000 0.996 81 L CA 0.260 55.190 54.840 0.150 0.000 0.822 81 L CB 2.099 44.189 42.059 0.051 0.000 1.256 81 L HN 0.894 nan 8.230 nan 0.000 0.413 82 T N 1.282 115.992 114.554 0.259 0.000 2.893 82 T HA 0.952 5.302 4.350 -0.000 0.000 0.293 82 T C -0.168 174.679 174.700 0.246 0.000 1.027 82 T CA -0.049 62.190 62.100 0.233 0.000 0.988 82 T CB 1.845 70.875 68.868 0.269 0.000 1.043 82 T HN 0.816 nan 8.240 nan 0.000 0.461 83 G N 0.573 109.513 108.800 0.234 0.000 3.265 83 G HA2 0.419 4.379 3.960 -0.000 0.000 0.171 83 G HA3 0.419 4.379 3.960 -0.000 0.000 0.171 83 G C -1.120 173.949 174.900 0.282 0.000 1.110 83 G CA -0.951 44.295 45.100 0.244 0.000 0.855 83 G HN 0.790 nan 8.290 nan 0.000 0.658 84 Y N 2.241 122.620 120.300 0.131 0.000 2.916 84 Y HA 0.322 4.872 4.550 -0.000 0.000 0.344 84 Y C 0.020 175.963 175.900 0.071 0.000 1.282 84 Y CA 1.247 59.410 58.100 0.105 0.000 1.604 84 Y CB 0.020 38.489 38.460 0.015 0.000 1.207 84 Y HN 0.344 nan 8.280 nan 0.000 0.561 85 T N 6.852 121.219 114.554 -0.312 0.000 2.894 85 T HA 0.430 4.780 4.350 -0.000 0.000 0.309 85 T C 0.183 174.696 174.700 -0.312 0.000 1.208 85 T CA -1.017 60.949 62.100 -0.224 0.000 1.016 85 T CB 1.903 70.795 68.868 0.041 0.000 1.192 85 T HN 0.613 nan 8.240 nan 0.000 0.491 86 R N -0.049 120.348 120.500 -0.172 0.000 2.531 86 R HA 0.213 4.553 4.340 -0.000 0.000 0.316 86 R C -0.511 175.796 176.300 0.011 0.000 0.955 86 R CA -0.321 55.742 56.100 -0.062 0.000 1.120 86 R CB 0.667 30.994 30.300 0.046 0.000 1.361 86 R HN 0.445 nan 8.270 nan 0.000 0.534 87 D N 1.687 122.091 120.400 0.008 0.000 2.392 87 D HA 0.047 4.687 4.640 -0.000 0.000 0.228 87 D C 0.639 176.993 176.300 0.090 0.000 1.074 87 D CA -0.118 53.922 54.000 0.066 0.000 0.838 87 D CB 1.506 42.361 40.800 0.091 0.000 1.067 87 D HN -0.070 nan 8.370 nan 0.000 0.511 88 K N 2.188 122.618 120.400 0.051 0.000 2.097 88 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 88 K C 1.167 177.777 176.600 0.017 0.000 1.049 88 K CA 1.184 57.479 56.287 0.014 0.000 0.933 88 K CB 0.191 32.697 32.500 0.011 0.000 0.717 88 K HN 0.195 nan 8.250 nan 0.000 0.442 89 S N 0.708 116.438 115.700 0.051 0.000 2.356 89 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 89 S C 1.525 176.152 174.600 0.045 0.000 1.032 89 S CA 1.291 59.515 58.200 0.039 0.000 1.005 89 S CB -0.499 62.736 63.200 0.059 0.000 0.867 89 S HN 0.402 nan 8.310 nan 0.000 0.449 90 F N 2.186 122.108 119.950 -0.047 0.000 2.046 90 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 90 F C 2.054 177.799 175.800 -0.093 0.000 1.123 90 F CA 1.224 59.191 58.000 -0.055 0.000 1.199 90 F CB -0.608 38.371 39.000 -0.035 0.000 0.972 90 F HN 0.123 nan 8.300 nan 0.000 0.474 91 L N 0.733 121.995 121.223 0.064 0.000 1.990 91 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 91 L C 2.524 179.280 176.870 -0.191 0.000 1.072 91 L CA 2.254 57.026 54.840 -0.114 0.000 0.755 91 L CB -1.536 40.379 42.059 -0.240 0.000 0.889 91 L HN 0.209 nan 8.230 nan 0.000 0.432 92 A N -0.593 122.138 122.820 -0.148 0.000 1.873 92 A HA -0.352 3.968 4.320 -0.000 0.000 0.218 92 A C 2.462 179.949 177.584 -0.162 0.000 1.193 92 A CA 2.705 54.662 52.037 -0.133 0.000 0.629 92 A CB -0.892 18.055 19.000 -0.088 0.000 0.826 92 A HN 0.653 nan 8.150 nan 0.000 0.447 93 M N -0.270 119.216 119.600 -0.190 0.000 2.106 93 M HA -0.155 4.325 4.480 -0.000 0.000 0.259 93 M C 1.872 177.979 176.300 -0.323 0.000 1.068 93 M CA 2.220 57.377 55.300 -0.238 0.000 1.100 93 M CB -0.353 32.089 32.600 -0.263 0.000 1.351 93 M HN 0.167 nan 8.290 nan 0.000 0.404 94 V N 0.050 119.731 119.914 -0.389 0.000 2.324 94 V HA -0.291 3.829 4.120 -0.000 0.000 0.250 94 V C 2.378 178.276 176.094 -0.327 0.000 1.060 94 V CA 1.917 63.972 62.300 -0.408 0.000 1.042 94 V CB -0.876 30.736 31.823 -0.351 0.000 0.650 94 V HN 0.484 nan 8.190 nan 0.000 0.450 95 V N 0.295 120.073 119.914 -0.227 0.000 2.233 95 V HA -0.298 3.821 4.120 -0.000 0.000 0.247 95 V C 2.297 178.293 176.094 -0.164 0.000 1.050 95 V CA 2.406 64.615 62.300 -0.152 0.000 1.010 95 V CB -0.876 30.894 31.823 -0.088 0.000 0.637 95 V HN 0.540 nan 8.190 nan 0.000 0.444 96 D N 0.146 120.450 120.400 -0.160 0.000 2.133 96 D HA -0.204 4.436 4.640 -0.000 0.000 0.192 96 D C 2.013 178.199 176.300 -0.189 0.000 1.001 96 D CA 1.677 55.593 54.000 -0.140 0.000 0.844 96 D CB -0.399 40.325 40.800 -0.128 0.000 0.944 96 D HN 0.416 nan 8.370 nan 0.000 0.447 97 I N 0.417 120.797 120.570 -0.316 0.000 2.127 97 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 97 I C 2.420 178.349 176.117 -0.313 0.000 1.075 97 I CA 0.843 61.858 61.300 -0.475 0.000 1.334 97 I CB -0.496 37.055 38.000 -0.748 0.000 1.040 97 I HN -0.058 nan 8.210 nan 0.000 0.405 98 V N 0.639 120.367 119.914 -0.310 0.000 2.282 98 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 98 V C 2.478 178.497 176.094 -0.124 0.000 1.057 98 V CA 2.038 64.179 62.300 -0.265 0.000 1.032 98 V CB -0.923 30.683 31.823 -0.360 0.000 0.645 98 V HN 0.498 nan 8.190 nan 0.000 0.447 99 Q N -0.444 119.300 119.800 -0.094 0.000 2.050 99 Q HA -0.273 4.067 4.340 -0.000 0.000 0.202 99 Q C 2.413 178.402 176.000 -0.018 0.000 0.980 99 Q CA 1.892 57.672 55.803 -0.038 0.000 0.840 99 Q CB -0.263 28.456 28.738 -0.030 0.000 0.898 99 Q HN 0.752 nan 8.270 nan 0.000 0.424 100 E N 0.749 120.936 120.200 -0.022 0.000 2.118 100 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 100 E C 1.912 178.545 176.600 0.054 0.000 0.992 100 E CA 0.850 57.266 56.400 0.028 0.000 0.804 100 E CB -0.008 29.731 29.700 0.065 0.000 0.741 100 E HN 0.322 nan 8.360 nan 0.000 0.458 101 L N 0.288 121.540 121.223 0.049 0.000 2.072 101 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 101 L C 2.645 179.546 176.870 0.050 0.000 1.079 101 L CA 1.006 55.896 54.840 0.083 0.000 0.752 101 L CB -0.304 41.816 42.059 0.101 0.000 0.906 101 L HN 0.024 nan 8.230 nan 0.000 0.436 102 K N -0.310 120.104 120.400 0.024 0.000 2.209 102 K HA -0.217 4.103 4.320 -0.000 0.000 0.204 102 K C 2.197 178.811 176.600 0.022 0.000 1.048 102 K CA 1.196 57.496 56.287 0.022 0.000 0.940 102 K CB 0.040 32.553 32.500 0.022 0.000 0.729 102 K HN 0.180 nan 8.250 nan 0.000 0.451 103 Q N 0.770 120.583 119.800 0.023 0.000 2.016 103 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 103 Q C 1.941 177.954 176.000 0.021 0.000 0.978 103 Q CA 1.566 57.381 55.803 0.020 0.000 0.833 103 Q CB -0.018 28.732 28.738 0.021 0.000 0.895 103 Q HN 0.310 nan 8.270 nan 0.000 0.427 104 Q N -0.049 119.768 119.800 0.029 0.000 2.061 104 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 104 Q C 0.432 176.443 176.000 0.018 0.000 0.984 104 Q CA 1.071 56.889 55.803 0.025 0.000 0.846 104 Q CB -0.132 28.629 28.738 0.039 0.000 0.902 104 Q HN 0.292 nan 8.270 nan 0.000 0.421 105 N N 0.079 118.793 118.700 0.024 0.000 2.573 105 N HA 0.143 4.883 4.740 -0.000 0.000 0.262 105 N C -2.451 173.065 175.510 0.011 0.000 1.029 105 N CA -1.790 51.269 53.050 0.016 0.000 0.882 105 N CB 1.510 40.009 38.487 0.020 0.000 1.204 105 N HN -0.207 nan 8.380 nan 0.000 0.519 106 P HA -0.038 nan 4.420 nan 0.000 0.223 106 P C 0.769 178.068 177.300 -0.002 0.000 1.151 106 P CA 0.817 63.920 63.100 0.006 0.000 0.787 106 P CB 0.225 31.928 31.700 0.005 0.000 0.788 107 R N -0.897 119.597 120.500 -0.009 0.000 2.313 107 R HA 0.119 4.459 4.340 -0.000 0.000 0.199 107 R C 0.947 177.209 176.300 -0.063 0.000 0.958 107 R CA -0.195 55.890 56.100 -0.025 0.000 1.047 107 R CB -0.682 29.608 30.300 -0.017 0.000 0.955 107 R HN 0.294 nan 8.270 nan 0.000 0.481 108 L N 1.597 122.790 121.223 -0.050 0.000 2.485 108 L HA 0.067 4.407 4.340 -0.000 0.000 0.275 108 L C -0.517 176.290 176.870 -0.105 0.000 1.207 108 L CA 0.016 54.804 54.840 -0.087 0.000 0.855 108 L CB 0.775 42.828 42.059 -0.010 0.000 1.114 108 L HN -0.247 nan 8.230 nan 0.000 0.485 109 V N 5.737 125.514 119.914 -0.229 0.000 2.495 109 V HA 0.251 4.371 4.120 -0.000 0.000 0.298 109 V C -0.757 175.402 176.094 0.108 0.000 1.031 109 V CA -0.441 61.793 62.300 -0.109 0.000 0.871 109 V CB 1.395 33.075 31.823 -0.238 0.000 0.988 109 V HN 0.667 nan 8.190 nan 0.000 0.432 110 Y N 4.505 124.817 120.300 0.019 0.000 2.356 110 Y HA 0.635 5.185 4.550 0.000 0.000 0.334 110 Y C -0.524 175.420 175.900 0.073 0.000 0.958 110 Y CA -0.983 57.146 58.100 0.048 0.000 1.196 110 Y CB 1.600 40.072 38.460 0.019 0.000 1.137 110 Y HN 0.436 nan 8.280 nan 0.000 0.485 111 V N 6.878 127.000 119.914 0.346 0.000 2.406 111 V HA 0.108 4.228 4.120 -0.000 0.000 0.272 111 V C -0.136 175.945 176.094 -0.022 0.000 1.043 111 V CA -0.523 61.826 62.300 0.080 0.000 0.915 111 V CB 0.850 32.741 31.823 0.114 0.000 0.988 111 V HN 0.904 nan 8.190 nan 0.000 0.466 112 C N 5.060 124.196 119.300 -0.273 0.000 2.301 112 C HA 0.552 5.012 4.460 -0.000 0.000 0.323 112 C C -0.335 174.640 174.990 -0.026 0.000 1.265 112 C CA -0.665 58.233 59.018 -0.201 0.000 1.503 112 C CB 0.410 27.840 27.740 -0.517 0.000 2.195 112 C HN 0.914 nan 8.230 nan 0.000 0.477 113 D N 7.398 127.846 120.400 0.079 0.000 2.428 113 D HA 0.339 4.979 4.640 -0.000 0.000 0.221 113 D C -1.881 174.428 176.300 0.015 0.000 1.123 113 D CA -1.988 52.049 54.000 0.063 0.000 0.869 113 D CB 1.386 42.252 40.800 0.110 0.000 1.032 113 D HN 0.500 nan 8.370 nan 0.000 0.506 114 P HA -0.007 nan 4.420 nan 0.000 0.235 114 P C -0.176 176.836 177.300 -0.479 0.000 1.720 114 P CA -0.266 62.558 63.100 -0.459 0.000 1.003 114 P CB -0.126 31.356 31.700 -0.363 0.000 1.968 115 V N 3.375 123.129 119.914 -0.266 0.000 2.409 115 V HA 0.014 4.134 4.120 -0.000 0.000 0.270 115 V C 1.593 177.588 176.094 -0.164 0.000 1.019 115 V CA 1.064 63.321 62.300 -0.072 0.000 1.066 115 V CB -0.318 31.613 31.823 0.181 0.000 1.021 115 V HN 0.404 nan 8.190 nan 0.000 0.476 116 M N 2.978 122.438 119.600 -0.233 0.000 2.069 116 M HA 0.391 4.870 4.480 -0.000 0.000 0.208 116 M C 0.899 176.924 176.300 -0.459 0.000 1.459 116 M CA 0.640 55.792 55.300 -0.246 0.000 0.992 116 M CB 1.232 33.683 32.600 -0.249 0.000 1.566 116 M HN 0.685 nan 8.290 nan 0.000 0.571 117 G N -0.395 108.105 108.800 -0.500 0.000 2.721 117 G HA2 0.515 4.475 3.960 -0.000 0.000 0.296 117 G HA3 0.515 4.475 3.960 -0.000 0.000 0.296 117 G C -2.336 172.239 174.900 -0.541 0.000 1.383 117 G CA -0.250 44.458 45.100 -0.655 0.000 0.788 117 G HN 0.035 nan 8.290 nan 0.000 0.500 118 D N -0.656 119.445 120.400 -0.497 0.000 2.362 118 D HA 0.447 5.087 4.640 -0.000 0.000 0.247 118 D C 0.157 176.151 176.300 -0.509 0.000 1.050 118 D CA -0.421 53.426 54.000 -0.255 0.000 0.839 118 D CB 1.796 42.610 40.800 0.022 0.000 1.283 118 D HN 0.387 nan 8.370 nan 0.000 0.477 119 Q N 1.782 121.426 119.800 -0.261 0.000 3.041 119 Q HA 0.246 4.586 4.340 -0.000 0.000 0.372 119 Q C -0.273 175.641 176.000 -0.142 0.000 1.241 119 Q CA -0.655 55.008 55.803 -0.233 0.000 1.010 119 Q CB 0.144 28.865 28.738 -0.028 0.000 1.467 119 Q HN 0.243 nan 8.270 nan 0.000 0.462 120 R N -0.020 120.384 120.500 -0.159 0.000 2.668 120 R HA 0.475 4.815 4.340 -0.000 0.000 0.279 120 R C -0.697 175.550 176.300 -0.089 0.000 0.976 120 R CA -0.551 55.492 56.100 -0.094 0.000 0.978 120 R CB 0.518 30.776 30.300 -0.071 0.000 1.133 120 R HN 0.245 nan 8.270 nan 0.000 0.484 121 N N 0.316 118.979 118.700 -0.061 0.000 2.747 121 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 121 N C 0.235 175.718 175.510 -0.045 0.000 1.107 121 N CA 1.662 54.682 53.050 -0.050 0.000 0.707 121 N CB -1.045 37.412 38.487 -0.051 0.000 1.054 121 N HN 1.156 nan 8.380 nan 0.000 0.555 122 G N -0.519 108.256 108.800 -0.041 0.000 2.952 122 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 122 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 122 G C -0.926 173.955 174.900 -0.032 0.000 1.462 122 G CA -0.051 45.033 45.100 -0.027 0.000 1.157 122 G HN 0.576 nan 8.290 nan 0.000 0.544 123 E N 1.074 121.255 120.200 -0.032 0.000 2.222 123 E HA 0.616 4.966 4.350 -0.000 0.000 0.272 123 E C 0.479 177.003 176.600 -0.127 0.000 0.982 123 E CA -0.417 55.967 56.400 -0.026 0.000 0.842 123 E CB 1.970 31.686 29.700 0.027 0.000 1.144 123 E HN 0.930 nan 8.360 nan 0.000 0.397 124 G N 0.363 108.985 108.800 -0.296 0.000 2.795 124 G HA2 0.680 4.640 3.960 -0.000 0.000 0.267 124 G HA3 0.680 4.640 3.960 -0.000 0.000 0.267 124 G C -1.250 173.310 174.900 -0.567 0.000 1.362 124 G CA -0.562 44.150 45.100 -0.647 0.000 1.048 124 G HN 0.678 nan 8.290 nan 0.000 0.547 125 A N -0.764 121.675 122.820 -0.636 0.000 2.515 125 A HA 0.679 4.999 4.320 -0.000 0.000 0.298 125 A C -0.188 177.321 177.584 -0.125 0.000 1.059 125 A CA -0.652 51.287 52.037 -0.164 0.000 0.698 125 A CB 1.220 20.188 19.000 -0.052 0.000 1.289 125 A HN 0.609 nan 8.150 nan 0.000 0.404 126 M N 1.582 121.289 119.600 0.177 0.000 2.248 126 M HA 0.197 4.677 4.480 -0.000 0.000 0.337 126 M C -0.164 176.172 176.300 0.059 0.000 1.121 126 M CA 0.381 55.746 55.300 0.108 0.000 1.155 126 M CB 0.171 32.840 32.600 0.115 0.000 1.514 126 M HN 0.784 nan 8.290 nan 0.000 0.452 127 Y N 0.540 120.908 120.300 0.114 0.000 2.751 127 Y HA 0.576 5.126 4.550 -0.000 0.000 0.289 127 Y C -0.472 175.490 175.900 0.103 0.000 1.110 127 Y CA -1.385 56.775 58.100 0.099 0.000 1.251 127 Y CB -0.925 37.590 38.460 0.091 0.000 1.178 127 Y HN 0.342 nan 8.280 nan 0.000 0.540 128 V N -3.883 116.164 119.914 0.222 0.000 3.147 128 V HA 0.739 4.859 4.120 -0.000 0.000 0.306 128 V C -3.016 173.140 176.094 0.104 0.000 1.209 128 V CA -3.088 59.293 62.300 0.134 0.000 1.023 128 V CB 1.875 33.726 31.823 0.047 0.000 1.059 128 V HN -0.160 nan 8.190 nan 0.000 0.435 129 P HA 0.189 nan 4.420 nan 0.000 0.266 129 P C -0.228 177.115 177.300 0.071 0.000 1.193 129 P CA 0.338 63.487 63.100 0.082 0.000 0.770 129 P CB 0.399 32.144 31.700 0.076 0.000 0.836 130 D N 0.745 121.183 120.400 0.063 0.000 2.178 130 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 130 D C 0.983 177.312 176.300 0.048 0.000 0.980 130 D CA 1.353 55.384 54.000 0.052 0.000 0.842 130 D CB -0.602 40.224 40.800 0.043 0.000 0.948 130 D HN 0.546 nan 8.370 nan 0.000 0.472 131 D N 0.299 120.727 120.400 0.047 0.000 2.389 131 D HA -0.145 4.495 4.640 -0.000 0.000 0.221 131 D C 1.520 177.845 176.300 0.041 0.000 0.974 131 D CA 0.536 54.559 54.000 0.038 0.000 0.923 131 D CB -0.318 40.501 40.800 0.033 0.000 0.892 131 D HN 0.282 nan 8.370 nan 0.000 0.518 132 L N -0.641 120.624 121.223 0.070 0.000 2.307 132 L HA 0.063 4.403 4.340 -0.000 0.000 0.211 132 L C 2.022 179.004 176.870 0.186 0.000 1.099 132 L CA -0.013 54.891 54.840 0.106 0.000 0.816 132 L CB -0.227 41.949 42.059 0.194 0.000 0.952 132 L HN 0.120 nan 8.230 nan 0.000 0.455 133 L N 1.682 122.986 121.223 0.134 0.000 1.990 133 L HA -0.118 4.222 4.340 -0.000 0.000 0.213 133 L C -0.405 176.518 176.870 0.088 0.000 1.072 133 L CA 2.325 57.225 54.840 0.101 0.000 0.755 133 L CB -1.695 40.371 42.059 0.013 0.000 0.889 133 L HN 0.076 nan 8.230 nan 0.000 0.432 134 P HA -0.157 nan 4.420 nan 0.000 0.215 134 P C 2.008 179.324 177.300 0.027 0.000 1.157 134 P CA 1.959 65.076 63.100 0.029 0.000 0.868 134 P CB -0.148 31.561 31.700 0.016 0.000 0.788 135 V N -1.122 118.796 119.914 0.007 0.000 2.332 135 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 135 V C 2.639 178.701 176.094 -0.054 0.000 1.055 135 V CA 1.818 64.087 62.300 -0.051 0.000 1.038 135 V CB -1.660 30.090 31.823 -0.123 0.000 0.651 135 V HN -0.015 nan 8.190 nan 0.000 0.450 136 Y N -0.171 120.125 120.300 -0.006 0.000 2.200 136 Y HA -0.169 4.381 4.550 0.000 0.000 0.290 136 Y C 2.862 178.751 175.900 -0.020 0.000 1.137 136 Y CA 1.765 59.860 58.100 -0.009 0.000 1.163 136 Y CB -0.138 38.309 38.460 -0.023 0.000 0.988 136 Y HN 0.004 nan 8.280 nan 0.000 0.518 137 R N 0.278 120.860 120.500 0.137 0.000 2.092 137 R HA -0.168 4.172 4.340 -0.000 0.000 0.231 137 R C 1.373 177.694 176.300 0.035 0.000 1.119 137 R CA 1.894 58.030 56.100 0.060 0.000 0.970 137 R CB -0.009 30.308 30.300 0.028 0.000 0.864 137 R HN 0.463 nan 8.270 nan 0.000 0.440 138 E N -1.434 118.783 120.200 0.027 0.000 2.372 138 E HA 0.047 4.397 4.350 -0.000 0.000 0.201 138 E C 1.529 178.134 176.600 0.009 0.000 0.938 138 E CA 0.151 56.559 56.400 0.014 0.000 0.944 138 E CB 0.650 30.354 29.700 0.006 0.000 0.937 138 E HN 0.060 nan 8.360 nan 0.000 0.495 139 K N 0.108 120.510 120.400 0.002 0.000 2.329 139 K HA 0.130 4.450 4.320 -0.000 0.000 0.198 139 K C 1.941 178.550 176.600 0.015 0.000 1.085 139 K CA 0.414 56.698 56.287 -0.005 0.000 0.961 139 K CB 0.795 33.275 32.500 -0.034 0.000 0.971 139 K HN -0.050 nan 8.250 nan 0.000 0.502 140 V N 1.204 121.133 119.914 0.026 0.000 2.283 140 V HA -0.138 3.982 4.120 -0.000 0.000 0.239 140 V C 2.368 178.512 176.094 0.083 0.000 1.035 140 V CA 1.061 63.411 62.300 0.085 0.000 1.018 140 V CB -0.449 31.431 31.823 0.096 0.000 0.658 140 V HN -0.106 nan 8.190 nan 0.000 0.459 141 V N 0.802 120.758 119.914 0.070 0.000 2.317 141 V HA -0.208 3.912 4.120 -0.000 0.000 0.251 141 V C 0.102 176.198 176.094 0.004 0.000 1.065 141 V CA 2.663 64.971 62.300 0.014 0.000 1.049 141 V CB -2.113 29.716 31.823 0.011 0.000 0.651 141 V HN 0.483 nan 8.190 nan 0.000 0.450 142 P HA -0.169 nan 4.420 nan 0.000 0.216 142 P C 1.836 179.156 177.300 0.032 0.000 1.157 142 P CA 1.568 64.683 63.100 0.024 0.000 0.880 142 P CB -0.053 31.663 31.700 0.026 0.000 0.791 143 V N -1.941 118.007 119.914 0.056 0.000 3.623 143 V HA 0.295 4.415 4.120 -0.000 0.000 0.271 143 V C 0.672 176.831 176.094 0.107 0.000 1.248 143 V CA 0.156 62.514 62.300 0.097 0.000 1.156 143 V CB -1.319 30.587 31.823 0.138 0.000 0.870 143 V HN -0.022 nan 8.190 nan 0.000 0.453 144 A N -0.248 122.549 122.820 -0.038 0.000 2.327 144 A HA 0.390 4.710 4.320 -0.000 0.000 0.283 144 A C 0.753 178.266 177.584 -0.119 0.000 1.127 144 A CA -0.156 51.725 52.037 -0.259 0.000 0.810 144 A CB 0.311 19.049 19.000 -0.436 0.000 1.066 144 A HN 0.431 nan 8.150 nan 0.000 0.492 145 D N 0.711 121.051 120.400 -0.100 0.000 2.301 145 D HA 0.170 4.810 4.640 -0.000 0.000 0.206 145 D C 0.008 176.300 176.300 -0.013 0.000 0.979 145 D CA 1.260 55.255 54.000 -0.009 0.000 0.874 145 D CB 0.376 41.203 40.800 0.044 0.000 0.968 145 D HN 0.516 nan 8.370 nan 0.000 0.510 146 I N 1.828 122.356 120.570 -0.070 0.000 2.586 146 I HA 0.262 4.432 4.170 -0.000 0.000 0.288 146 I C -0.764 175.298 176.117 -0.091 0.000 1.147 146 I CA -0.802 60.473 61.300 -0.042 0.000 1.047 146 I CB 2.460 40.470 38.000 0.015 0.000 1.244 146 I HN -0.218 nan 8.210 nan 0.000 0.429 147 I N 2.306 122.830 120.570 -0.076 0.000 2.493 147 I HA 0.654 4.824 4.170 -0.000 0.000 0.298 147 I C 0.199 176.313 176.117 -0.005 0.000 0.998 147 I CA -0.449 60.809 61.300 -0.071 0.000 1.137 147 I CB 2.215 40.158 38.000 -0.096 0.000 1.310 147 I HN 0.597 nan 8.210 nan 0.000 0.445 148 T N 1.711 116.284 114.554 0.031 0.000 3.444 148 T HA 0.456 4.806 4.350 -0.000 0.000 0.265 148 T C -2.355 172.372 174.700 0.045 0.000 1.537 148 T CA -1.569 60.601 62.100 0.117 0.000 1.530 148 T CB -0.021 68.994 68.868 0.245 0.000 0.958 148 T HN 0.521 nan 8.240 nan 0.000 0.684 149 P HA 0.243 nan 4.420 nan 0.000 0.276 149 P C -0.423 176.850 177.300 -0.046 0.000 1.252 149 P CA -0.470 62.599 63.100 -0.052 0.000 0.802 149 P CB 1.039 32.689 31.700 -0.082 0.000 1.035 150 N N 0.106 118.780 118.700 -0.044 0.000 2.524 150 N HA -0.004 4.736 4.740 -0.000 0.000 0.283 150 N C 1.386 176.897 175.510 0.003 0.000 1.142 150 N CA -0.432 52.612 53.050 -0.009 0.000 0.984 150 N CB 0.679 39.188 38.487 0.036 0.000 1.155 150 N HN 0.438 nan 8.380 nan 0.000 0.467 151 Q N 2.407 122.220 119.800 0.021 0.000 2.077 151 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 151 Q C 1.502 177.542 176.000 0.067 0.000 0.989 151 Q CA 1.803 57.623 55.803 0.029 0.000 0.853 151 Q CB -0.113 28.650 28.738 0.041 0.000 0.907 151 Q HN 0.762 nan 8.270 nan 0.000 0.418 152 F N 1.578 121.489 119.950 -0.064 0.000 2.025 152 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 152 F C 1.955 177.701 175.800 -0.091 0.000 1.132 152 F CA 2.361 60.318 58.000 -0.073 0.000 1.191 152 F CB -0.514 38.431 39.000 -0.091 0.000 0.963 152 F HN 0.171 nan 8.300 nan 0.000 0.481 153 E N 0.396 120.512 120.200 -0.139 0.000 2.049 153 E HA -0.280 4.070 4.350 -0.000 0.000 0.198 153 E C 2.358 178.803 176.600 -0.257 0.000 1.007 153 E CA 1.398 57.615 56.400 -0.305 0.000 0.809 153 E CB -0.666 28.921 29.700 -0.188 0.000 0.749 153 E HN 0.521 nan 8.360 nan 0.000 0.450 154 A N 1.592 124.322 122.820 -0.151 0.000 1.892 154 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 154 A C 1.999 179.508 177.584 -0.126 0.000 1.188 154 A CA 2.019 53.985 52.037 -0.118 0.000 0.631 154 A CB -0.608 18.347 19.000 -0.075 0.000 0.822 154 A HN 0.259 nan 8.150 nan 0.000 0.447 155 E N -0.793 119.327 120.200 -0.132 0.000 2.031 155 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 155 E C 1.968 178.461 176.600 -0.178 0.000 0.994 155 E CA 1.213 57.542 56.400 -0.118 0.000 0.800 155 E CB -0.393 29.255 29.700 -0.088 0.000 0.752 155 E HN 0.447 nan 8.360 nan 0.000 0.447 156 L N 1.079 122.110 121.223 -0.321 0.000 2.089 156 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 156 L C 2.194 178.945 176.870 -0.199 0.000 1.079 156 L CA 1.565 56.200 54.840 -0.342 0.000 0.758 156 L CB -0.260 41.465 42.059 -0.557 0.000 0.891 156 L HN 0.130 nan 8.230 nan 0.000 0.433 157 L N -1.732 119.390 121.223 -0.169 0.000 2.023 157 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 157 L C 2.211 179.039 176.870 -0.071 0.000 1.073 157 L CA 1.594 56.372 54.840 -0.103 0.000 0.745 157 L CB -1.086 40.915 42.059 -0.097 0.000 0.900 157 L HN 0.377 nan 8.230 nan 0.000 0.435 158 T N -2.575 111.937 114.554 -0.071 0.000 3.215 158 T HA 0.127 4.477 4.350 -0.000 0.000 0.254 158 T C 1.494 176.170 174.700 -0.040 0.000 1.149 158 T CA 0.389 62.461 62.100 -0.046 0.000 1.042 158 T CB -0.206 68.637 68.868 -0.041 0.000 0.966 158 T HN 0.536 nan 8.240 nan 0.000 0.534 159 G N 1.556 110.322 108.800 -0.057 0.000 2.200 159 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.268 159 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.268 159 G C 0.421 175.302 174.900 -0.032 0.000 0.986 159 G CA 0.752 45.823 45.100 -0.049 0.000 0.677 159 G HN 0.668 nan 8.290 nan 0.000 0.532 160 R N -0.938 119.547 120.500 -0.025 0.000 2.936 160 R HA 0.821 5.161 4.340 -0.000 0.000 0.218 160 R C -0.129 176.182 176.300 0.018 0.000 1.528 160 R CA -0.707 55.397 56.100 0.007 0.000 1.005 160 R CB 0.805 31.118 30.300 0.022 0.000 2.099 160 R HN 0.112 nan 8.270 nan 0.000 0.527 161 K N 0.983 121.428 120.400 0.075 0.000 2.553 161 K HA 0.307 4.627 4.320 -0.000 0.000 0.250 161 K C -1.240 175.486 176.600 0.211 0.000 0.953 161 K CA -0.503 55.851 56.287 0.111 0.000 0.800 161 K CB 1.186 33.745 32.500 0.098 0.000 1.243 161 K HN 0.317 nan 8.250 nan 0.000 0.435 162 I N 4.897 125.547 120.570 0.133 0.000 2.472 162 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 162 I C 0.774 176.988 176.117 0.162 0.000 1.016 162 I CA -0.158 61.173 61.300 0.052 0.000 1.348 162 I CB 0.771 38.766 38.000 -0.008 0.000 1.417 162 I HN 0.841 nan 8.210 nan 0.000 0.521 163 H N 1.749 120.823 119.070 0.007 0.000 3.394 163 H HA 0.305 4.861 4.556 -0.000 0.000 0.256 163 H C -0.286 175.045 175.328 0.006 0.000 1.180 163 H CA -0.282 55.771 56.048 0.008 0.000 1.064 163 H CB 0.203 29.970 29.762 0.007 0.000 1.854 163 H HN 0.573 nan 8.280 nan 0.000 0.731 164 S N -0.510 115.095 115.700 -0.159 0.000 2.578 164 S HA 0.102 4.572 4.470 -0.000 0.000 0.272 164 S C 0.605 175.146 174.600 -0.098 0.000 1.145 164 S CA -0.512 57.625 58.200 -0.105 0.000 0.835 164 S CB 2.942 66.067 63.200 -0.125 0.000 1.104 164 S HN 0.176 nan 8.310 nan 0.000 0.458 165 Q N 0.795 120.562 119.800 -0.055 0.000 2.096 165 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 165 Q C 1.644 177.611 176.000 -0.054 0.000 0.982 165 Q CA 2.194 57.972 55.803 -0.042 0.000 0.850 165 Q CB -0.306 28.417 28.738 -0.025 0.000 0.901 165 Q HN 0.854 nan 8.270 nan 0.000 0.422 166 E N -0.085 120.078 120.200 -0.062 0.000 2.013 166 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 166 E C 1.924 178.472 176.600 -0.087 0.000 1.018 166 E CA 1.510 57.874 56.400 -0.060 0.000 0.834 166 E CB -0.006 29.658 29.700 -0.059 0.000 0.770 166 E HN 0.342 nan 8.360 nan 0.000 0.459 167 E N 0.032 120.137 120.200 -0.158 0.000 2.200 167 E HA -0.334 4.016 4.350 -0.000 0.000 0.211 167 E C 1.828 178.356 176.600 -0.120 0.000 1.048 167 E CA 1.347 57.621 56.400 -0.211 0.000 0.851 167 E CB -0.470 28.946 29.700 -0.474 0.000 0.747 167 E HN 0.392 nan 8.360 nan 0.000 0.462 168 A N 1.282 124.045 122.820 -0.095 0.000 1.828 168 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 168 A C 2.463 180.026 177.584 -0.034 0.000 1.203 168 A CA 1.391 53.395 52.037 -0.054 0.000 0.614 168 A CB -1.020 17.956 19.000 -0.040 0.000 0.844 168 A HN 0.213 nan 8.150 nan 0.000 0.445 169 L N -0.380 120.828 121.223 -0.024 0.000 2.123 169 L HA -0.336 4.004 4.340 -0.000 0.000 0.217 169 L C 2.640 179.514 176.870 0.007 0.000 1.081 169 L CA 2.042 56.881 54.840 -0.001 0.000 0.772 169 L CB -0.732 41.327 42.059 -0.001 0.000 0.890 169 L HN 0.564 nan 8.230 nan 0.000 0.437 170 E N -0.623 119.570 120.200 -0.011 0.000 2.015 170 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 170 E C 2.238 178.839 176.600 0.002 0.000 0.991 170 E CA 1.368 57.767 56.400 -0.003 0.000 0.802 170 E CB -0.207 29.482 29.700 -0.017 0.000 0.759 170 E HN 0.255 nan 8.360 nan 0.000 0.447 171 V N 1.518 121.422 119.914 -0.017 0.000 2.370 171 V HA -0.336 3.784 4.120 -0.000 0.000 0.252 171 V C 2.329 178.408 176.094 -0.026 0.000 1.068 171 V CA 1.890 64.176 62.300 -0.024 0.000 1.061 171 V CB -0.464 31.336 31.823 -0.037 0.000 0.656 171 V HN 0.327 nan 8.190 nan 0.000 0.455 172 M N -0.675 118.913 119.600 -0.019 0.000 2.175 172 M HA -0.161 4.319 4.480 -0.000 0.000 0.264 172 M C 1.965 178.297 176.300 0.052 0.000 1.063 172 M CA 1.768 57.041 55.300 -0.045 0.000 1.119 172 M CB -0.556 32.036 32.600 -0.012 0.000 1.377 172 M HN 0.345 nan 8.290 nan 0.000 0.415 173 D N 0.410 120.885 120.400 0.126 0.000 2.097 173 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 173 D C 1.950 178.322 176.300 0.121 0.000 0.989 173 D CA 1.453 55.559 54.000 0.176 0.000 0.827 173 D CB -0.305 40.545 40.800 0.083 0.000 0.966 173 D HN 0.367 nan 8.370 nan 0.000 0.456 174 M N 0.011 119.642 119.600 0.052 0.000 2.108 174 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 174 M C 2.329 178.640 176.300 0.018 0.000 1.066 174 M CA 1.100 56.416 55.300 0.028 0.000 1.107 174 M CB -0.310 32.292 32.600 0.004 0.000 1.356 174 M HN 0.005 nan 8.290 nan 0.000 0.406 175 L N -1.024 120.187 121.223 -0.020 0.000 1.994 175 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 175 L C 2.701 179.549 176.870 -0.036 0.000 1.071 175 L CA 1.261 56.061 54.840 -0.066 0.000 0.745 175 L CB -1.139 40.834 42.059 -0.145 0.000 0.892 175 L HN 0.338 nan 8.230 nan 0.000 0.431 176 H N -0.534 118.531 119.070 -0.008 0.000 2.267 176 H HA -0.247 4.309 4.556 -0.000 0.000 0.291 176 H C 2.622 177.948 175.328 -0.004 0.000 1.094 176 H CA 2.119 58.164 56.048 -0.004 0.000 1.227 176 H CB -0.586 29.176 29.762 -0.001 0.000 1.351 176 H HN 0.365 nan 8.280 nan 0.000 0.483 177 S N 0.359 116.146 115.700 0.145 0.000 2.423 177 S HA -0.202 4.268 4.470 -0.000 0.000 0.238 177 S C 2.141 176.768 174.600 0.046 0.000 1.028 177 S CA 1.668 59.911 58.200 0.072 0.000 1.000 177 S CB -0.318 62.912 63.200 0.050 0.000 0.797 177 S HN 0.352 nan 8.310 nan 0.000 0.487 178 M N -0.293 119.328 119.600 0.035 0.000 2.506 178 M HA 0.238 4.718 4.480 -0.000 0.000 0.260 178 M C 1.852 178.165 176.300 0.021 0.000 1.104 178 M CA 0.959 56.271 55.300 0.019 0.000 1.112 178 M CB 0.132 32.734 32.600 0.004 0.000 1.401 178 M HN 0.639 nan 8.290 nan 0.000 0.473 179 G N -0.471 108.348 108.800 0.032 0.000 4.444 179 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.158 179 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.158 179 G C -2.467 172.460 174.900 0.045 0.000 1.789 179 G CA -0.624 44.495 45.100 0.031 0.000 0.886 179 G HN 0.178 nan 8.290 nan 0.000 0.284 180 P HA 0.179 nan 4.420 nan 0.000 0.264 180 P C -0.626 176.770 177.300 0.160 0.000 1.179 180 P CA 0.686 63.797 63.100 0.018 0.000 0.763 180 P CB 0.929 32.585 31.700 -0.072 0.000 0.806 181 D N 0.281 120.787 120.400 0.176 0.000 2.423 181 D HA 0.033 4.673 4.640 -0.000 0.000 0.208 181 D C 0.033 176.544 176.300 0.351 0.000 1.068 181 D CA 0.882 55.048 54.000 0.277 0.000 0.860 181 D CB 0.513 41.385 40.800 0.119 0.000 0.992 181 D HN 0.352 nan 8.370 nan 0.000 0.504 182 T N 1.315 115.977 114.554 0.181 0.000 2.809 182 T HA 0.457 4.807 4.350 -0.000 0.000 0.284 182 T C -0.319 174.375 174.700 -0.010 0.000 0.992 182 T CA -0.439 61.743 62.100 0.137 0.000 0.957 182 T CB 2.748 71.675 68.868 0.098 0.000 0.942 182 T HN -0.303 nan 8.240 nan 0.000 0.439 183 V N 3.821 123.689 119.914 -0.077 0.000 2.638 183 V HA 0.671 4.791 4.120 -0.000 0.000 0.306 183 V C -0.751 175.324 176.094 -0.033 0.000 1.052 183 V CA -0.703 61.501 62.300 -0.159 0.000 0.885 183 V CB 2.215 33.777 31.823 -0.435 0.000 0.999 183 V HN 0.711 nan 8.190 nan 0.000 0.424 184 V N 5.538 125.459 119.914 0.012 0.000 2.569 184 V HA 0.476 4.596 4.120 -0.000 0.000 0.301 184 V C -0.748 175.371 176.094 0.042 0.000 1.044 184 V CA -0.509 61.837 62.300 0.077 0.000 0.874 184 V CB 2.086 34.039 31.823 0.216 0.000 1.002 184 V HN 0.624 nan 8.190 nan 0.000 0.424 185 I N 4.716 125.291 120.570 0.009 0.000 2.287 185 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 185 I C 1.881 177.960 176.117 -0.063 0.000 1.069 185 I CA 0.020 61.303 61.300 -0.027 0.000 1.237 185 I CB 0.781 38.766 38.000 -0.026 0.000 1.418 185 I HN 0.854 nan 8.210 nan 0.000 0.481 186 T N 1.715 116.185 114.554 -0.141 0.000 2.869 186 T HA -0.064 4.286 4.350 -0.000 0.000 0.270 186 T C 0.706 175.272 174.700 -0.224 0.000 1.082 186 T CA 1.073 62.969 62.100 -0.340 0.000 1.123 186 T CB -0.153 68.402 68.868 -0.522 0.000 0.856 186 T HN 0.684 nan 8.240 nan 0.000 0.499 187 S N -1.054 114.577 115.700 -0.115 0.000 2.686 187 S HA 0.559 5.029 4.470 -0.000 0.000 0.273 187 S C -0.954 173.630 174.600 -0.028 0.000 1.060 187 S CA -0.393 57.768 58.200 -0.065 0.000 0.845 187 S CB 1.352 64.510 63.200 -0.069 0.000 1.086 187 S HN 1.336 nan 8.310 nan 0.000 0.461 188 S N 0.089 115.784 115.700 -0.009 0.000 2.643 188 S HA 0.468 4.938 4.470 -0.000 0.000 0.266 188 S C -0.434 174.175 174.600 0.014 0.000 1.130 188 S CA -0.516 57.688 58.200 0.006 0.000 0.817 188 S CB 0.325 63.529 63.200 0.005 0.000 1.107 188 S HN 0.766 nan 8.310 nan 0.000 0.471 189 N N 0.358 119.069 118.700 0.019 0.000 2.409 189 N HA 0.065 4.805 4.740 -0.000 0.000 0.179 189 N C 0.196 175.721 175.510 0.025 0.000 1.032 189 N CA 0.188 53.251 53.050 0.023 0.000 0.898 189 N CB -0.895 37.608 38.487 0.026 0.000 0.971 189 N HN 0.517 nan 8.380 nan 0.000 0.441 190 L N 2.339 123.575 121.223 0.020 0.000 2.972 190 L HA -0.160 4.180 4.340 -0.000 0.000 0.312 190 L C 0.528 177.410 176.870 0.020 0.000 1.169 190 L CA 0.354 55.204 54.840 0.016 0.000 0.873 190 L CB -0.624 41.438 42.059 0.006 0.000 1.237 190 L HN 0.181 nan 8.230 nan 0.000 0.510 191 L N 3.795 125.029 121.223 0.018 0.000 2.838 191 L HA -0.036 4.304 4.340 -0.000 0.000 0.287 191 L C 1.195 178.070 176.870 0.009 0.000 1.124 191 L CA -0.085 54.766 54.840 0.017 0.000 1.091 191 L CB -0.988 41.079 42.059 0.014 0.000 1.448 191 L HN 0.619 nan 8.230 nan 0.000 0.455 192 S N 4.000 119.711 115.700 0.017 0.000 2.558 192 S HA 0.016 4.486 4.470 -0.000 0.000 0.291 192 S C -0.886 173.690 174.600 -0.041 0.000 1.306 192 S CA -0.825 57.373 58.200 -0.003 0.000 1.056 192 S CB 0.898 64.113 63.200 0.026 0.000 0.836 192 S HN 0.462 nan 8.310 nan 0.000 0.504 193 P HA -0.097 nan 4.420 nan 0.000 0.220 193 P C -0.039 177.192 177.300 -0.115 0.000 1.144 193 P CA 1.097 64.151 63.100 -0.076 0.000 0.800 193 P CB 0.112 31.765 31.700 -0.077 0.000 0.772 194 R N -1.585 118.797 120.500 -0.196 0.000 2.510 194 R HA 0.594 4.934 4.340 -0.000 0.000 0.287 194 R C -0.621 175.490 176.300 -0.316 0.000 1.084 194 R CA -0.590 55.347 56.100 -0.271 0.000 0.934 194 R CB 0.856 30.924 30.300 -0.387 0.000 1.201 194 R HN 0.015 nan 8.270 nan 0.000 0.431 195 G N 1.280 110.052 108.800 -0.046 0.000 2.778 195 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.686 195 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.686 195 G C 0.118 175.142 174.900 0.208 0.000 1.309 195 G CA -0.024 45.194 45.100 0.196 0.000 0.904 195 G HN 0.641 nan 8.290 nan 0.000 0.593 196 S N -0.034 115.760 115.700 0.157 0.000 2.501 196 S HA 0.046 4.516 4.470 -0.000 0.000 0.220 196 S C 1.437 176.093 174.600 0.093 0.000 0.997 196 S CA 1.306 59.566 58.200 0.100 0.000 0.919 196 S CB -0.093 63.140 63.200 0.055 0.000 0.778 196 S HN 0.808 nan 8.310 nan 0.000 0.523 197 D N 0.685 121.160 120.400 0.125 0.000 2.881 197 D HA 0.200 4.840 4.640 -0.000 0.000 0.240 197 D C -0.845 175.320 176.300 -0.225 0.000 1.249 197 D CA -0.114 53.848 54.000 -0.063 0.000 0.839 197 D CB -0.571 40.157 40.800 -0.121 0.000 1.042 197 D HN 0.312 nan 8.370 nan 0.000 0.475 198 Y N -0.322 119.952 120.300 -0.043 0.000 2.401 198 Y HA 0.318 4.868 4.550 0.000 0.000 0.330 198 Y C -0.408 175.490 175.900 -0.004 0.000 1.071 198 Y CA -0.985 57.113 58.100 -0.003 0.000 1.049 198 Y CB 1.614 40.104 38.460 0.049 0.000 1.239 198 Y HN -0.086 nan 8.280 nan 0.000 0.437 199 L N 4.643 125.929 121.223 0.105 0.000 2.312 199 L HA 0.499 4.839 4.340 -0.000 0.000 0.281 199 L C -0.172 176.745 176.870 0.078 0.000 1.070 199 L CA -0.426 54.452 54.840 0.063 0.000 0.805 199 L CB 1.324 43.392 42.059 0.016 0.000 1.174 199 L HN 0.633 nan 8.230 nan 0.000 0.434 200 M N 3.041 122.671 119.600 0.050 0.000 2.404 200 M HA 0.683 5.163 4.480 -0.000 0.000 0.338 200 M C -0.952 175.354 176.300 0.011 0.000 1.150 200 M CA -0.421 54.903 55.300 0.039 0.000 1.016 200 M CB 1.865 34.484 32.600 0.031 0.000 1.672 200 M HN 0.669 nan 8.290 nan 0.000 0.448 201 A N 5.263 128.090 122.820 0.011 0.000 2.422 201 A HA 0.789 5.109 4.320 -0.000 0.000 0.302 201 A C -1.807 175.787 177.584 0.017 0.000 1.041 201 A CA -0.717 51.318 52.037 -0.004 0.000 0.708 201 A CB 1.337 20.327 19.000 -0.018 0.000 1.257 201 A HN 0.870 nan 8.150 nan 0.000 0.414 202 L N 1.815 123.047 121.223 0.015 0.000 2.341 202 L HA 0.756 5.096 4.340 -0.000 0.000 0.278 202 L C 0.431 177.327 176.870 0.043 0.000 1.005 202 L CA -0.613 54.243 54.840 0.026 0.000 0.818 202 L CB 2.430 44.497 42.059 0.012 0.000 1.259 202 L HN 0.852 nan 8.230 nan 0.000 0.418 203 G N 0.686 109.521 108.800 0.059 0.000 2.609 203 G HA2 0.502 4.462 3.960 -0.000 0.000 0.308 203 G HA3 0.502 4.462 3.960 -0.000 0.000 0.308 203 G C -1.331 173.618 174.900 0.083 0.000 1.369 203 G CA -0.270 44.876 45.100 0.076 0.000 0.958 203 G HN 0.414 nan 8.290 nan 0.000 0.499 204 S N 1.028 116.789 115.700 0.102 0.000 2.537 204 S HA 0.743 5.213 4.470 -0.000 0.000 0.301 204 S C -0.576 174.180 174.600 0.261 0.000 1.092 204 S CA -0.633 57.681 58.200 0.190 0.000 1.048 204 S CB 1.858 65.237 63.200 0.299 0.000 1.053 204 S HN 0.751 nan 8.310 nan 0.000 0.501 205 Q N 2.487 122.412 119.800 0.207 0.000 2.315 205 Q HA 0.482 4.822 4.340 -0.000 0.000 0.273 205 Q C -1.461 174.548 176.000 0.016 0.000 1.053 205 Q CA -0.783 55.121 55.803 0.169 0.000 0.817 205 Q CB 1.540 30.345 28.738 0.111 0.000 1.326 205 Q HN 0.780 nan 8.270 nan 0.000 0.423 206 R N 2.332 122.801 120.500 -0.052 0.000 2.476 206 R HA 0.597 4.937 4.340 -0.000 0.000 0.305 206 R C -1.605 174.664 176.300 -0.051 0.000 0.965 206 R CA -0.170 55.846 56.100 -0.140 0.000 0.867 206 R CB 2.113 32.194 30.300 -0.365 0.000 1.176 206 R HN 0.614 nan 8.270 nan 0.000 0.447 207 T N 3.552 118.086 114.554 -0.033 0.000 2.863 207 T HA 0.447 4.797 4.350 -0.000 0.000 0.285 207 T C -0.683 174.008 174.700 -0.015 0.000 1.009 207 T CA -0.777 61.317 62.100 -0.010 0.000 0.989 207 T CB 1.430 70.301 68.868 0.005 0.000 1.004 207 T HN 0.340 nan 8.240 nan 0.000 0.455 208 R N 1.993 122.489 120.500 -0.008 0.000 2.247 208 R HA 0.576 4.916 4.340 -0.000 0.000 0.329 208 R C 0.114 176.413 176.300 -0.003 0.000 1.014 208 R CA -0.374 55.721 56.100 -0.008 0.000 0.907 208 R CB 0.987 31.283 30.300 -0.007 0.000 1.146 208 R HN 0.837 nan 8.270 nan 0.000 0.499 209 A N 4.452 127.270 122.820 -0.003 0.000 2.475 209 A HA 0.172 4.492 4.320 -0.000 0.000 0.239 209 A C -1.464 176.120 177.584 -0.000 0.000 1.087 209 A CA -0.746 51.291 52.037 -0.001 0.000 0.779 209 A CB 0.034 19.033 19.000 -0.002 0.000 1.036 209 A HN 0.436 nan 8.150 nan 0.000 0.506 210 P HA 0.010 nan 4.420 nan 0.000 0.242 210 P C -0.119 177.181 177.300 -0.000 0.000 1.197 210 P CA 1.378 64.478 63.100 0.001 0.000 0.765 210 P CB 0.015 31.716 31.700 0.002 0.000 0.936 211 D N -2.932 117.468 120.400 -0.001 0.000 2.402 211 D HA 0.214 4.854 4.640 -0.000 0.000 0.216 211 D C 1.467 177.766 176.300 -0.003 0.000 1.128 211 D CA 0.074 54.073 54.000 -0.002 0.000 0.833 211 D CB -0.386 40.413 40.800 -0.002 0.000 0.971 211 D HN 0.057 nan 8.370 nan 0.000 0.503 212 G N 0.519 109.318 108.800 -0.003 0.000 2.320 212 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.242 212 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.242 212 G C 0.593 175.489 174.900 -0.007 0.000 1.033 212 G CA 0.281 45.378 45.100 -0.004 0.000 0.620 212 G HN 0.907 nan 8.290 nan 0.000 0.517 213 S N 0.053 115.749 115.700 -0.007 0.000 2.563 213 S HA 0.448 4.918 4.470 -0.000 0.000 0.284 213 S C 0.370 174.962 174.600 -0.012 0.000 1.331 213 S CA 0.164 58.358 58.200 -0.009 0.000 1.047 213 S CB 1.785 64.980 63.200 -0.007 0.000 0.859 213 S HN 1.902 nan 8.310 nan 0.000 0.514 214 V N 1.270 121.173 119.914 -0.018 0.000 2.293 214 V HA 0.596 4.716 4.120 -0.000 0.000 0.275 214 V C 0.092 176.170 176.094 -0.027 0.000 1.021 214 V CA -1.047 61.238 62.300 -0.026 0.000 0.815 214 V CB 0.641 32.442 31.823 -0.037 0.000 1.025 214 V HN 0.861 nan 8.190 nan 0.000 0.448 215 V N 5.855 125.756 119.914 -0.022 0.000 2.470 215 V HA 0.480 4.600 4.120 -0.000 0.000 0.276 215 V C 0.450 176.528 176.094 -0.026 0.000 1.040 215 V CA 0.915 63.205 62.300 -0.018 0.000 1.008 215 V CB 1.143 32.962 31.823 -0.007 0.000 0.990 215 V HN 1.074 nan 8.190 nan 0.000 0.477 216 T N 7.046 121.584 114.554 -0.027 0.000 2.823 216 T HA 0.459 4.809 4.350 -0.000 0.000 0.279 216 T C -0.586 174.108 174.700 -0.010 0.000 0.998 216 T CA -0.258 61.822 62.100 -0.034 0.000 0.994 216 T CB 1.345 70.185 68.868 -0.046 0.000 0.960 216 T HN 0.828 nan 8.240 nan 0.000 0.448 217 Q N 2.146 121.948 119.800 0.004 0.000 2.331 217 Q HA 0.528 4.868 4.340 -0.000 0.000 0.267 217 Q C -0.653 175.370 176.000 0.038 0.000 1.006 217 Q CA -0.914 54.903 55.803 0.022 0.000 0.818 217 Q CB 1.568 30.326 28.738 0.033 0.000 1.276 217 Q HN 0.240 nan 8.270 nan 0.000 0.450 218 R N 2.979 123.498 120.500 0.031 0.000 2.532 218 R HA 0.590 4.930 4.340 -0.000 0.000 0.297 218 R C -0.949 175.370 176.300 0.030 0.000 0.984 218 R CA -0.499 55.624 56.100 0.039 0.000 0.884 218 R CB 1.567 31.885 30.300 0.029 0.000 1.182 218 R HN 0.779 nan 8.270 nan 0.000 0.442 219 I N -1.271 119.321 120.570 0.037 0.000 2.686 219 I HA 0.600 4.770 4.170 -0.000 0.000 0.295 219 I C -0.642 175.493 176.117 0.030 0.000 1.114 219 I CA -1.039 60.278 61.300 0.029 0.000 1.038 219 I CB 2.829 40.848 38.000 0.032 0.000 1.238 219 I HN 0.363 nan 8.210 nan 0.000 0.420 220 R N 5.900 126.412 120.500 0.020 0.000 2.778 220 R HA 0.828 5.168 4.340 -0.000 0.000 0.277 220 R C -1.842 174.470 176.300 0.020 0.000 0.977 220 R CA -0.836 55.276 56.100 0.019 0.000 0.950 220 R CB 2.329 32.635 30.300 0.009 0.000 1.165 220 R HN 0.929 nan 8.270 nan 0.000 0.474 221 M N 2.111 121.727 119.600 0.027 0.000 2.433 221 M HA 0.307 4.787 4.480 -0.000 0.000 0.290 221 M C -1.323 175.006 176.300 0.047 0.000 1.173 221 M CA -0.467 54.852 55.300 0.033 0.000 0.905 221 M CB 3.092 35.718 32.600 0.042 0.000 1.692 221 M HN 0.483 nan 8.290 nan 0.000 0.462 222 E N 3.491 123.729 120.200 0.063 0.000 2.113 222 E HA 0.549 4.899 4.350 -0.000 0.000 0.273 222 E C -1.226 175.489 176.600 0.191 0.000 0.924 222 E CA -0.262 56.216 56.400 0.131 0.000 0.764 222 E CB 1.532 31.288 29.700 0.093 0.000 1.104 222 E HN 0.532 nan 8.360 nan 0.000 0.406 223 M N 1.544 121.257 119.600 0.189 0.000 2.472 223 M HA 0.296 4.776 4.480 -0.000 0.000 0.331 223 M C -0.388 175.994 176.300 0.137 0.000 1.170 223 M CA -0.967 54.418 55.300 0.141 0.000 1.009 223 M CB 1.345 33.987 32.600 0.071 0.000 1.672 223 M HN 0.441 nan 8.290 nan 0.000 0.453 224 H N 2.577 121.611 119.070 -0.060 0.000 2.800 224 H HA 0.193 4.748 4.556 -0.000 0.000 0.291 224 H C -0.559 174.686 175.328 -0.138 0.000 1.076 224 H CA 0.244 56.127 56.048 -0.276 0.000 1.452 224 H CB 0.522 30.167 29.762 -0.195 0.000 1.461 224 H HN 0.417 nan 8.280 nan 0.000 0.488 225 K N 4.169 124.307 120.400 -0.437 0.000 2.401 225 K HA 0.161 4.481 4.320 -0.000 0.000 0.278 225 K C -0.832 175.642 176.600 -0.209 0.000 1.018 225 K CA -0.333 55.811 56.287 -0.239 0.000 0.981 225 K CB 0.462 32.843 32.500 -0.199 0.000 0.933 225 K HN 0.343 nan 8.250 nan 0.000 0.477 226 V N 3.756 123.658 119.914 -0.021 0.000 2.481 226 V HA -0.005 4.115 4.120 -0.000 0.000 0.286 226 V C 0.526 176.644 176.094 0.041 0.000 1.042 226 V CA -0.520 61.819 62.300 0.065 0.000 0.928 226 V CB 1.494 33.490 31.823 0.289 0.000 0.986 226 V HN 0.835 nan 8.190 nan 0.000 0.462 227 D N 3.548 123.943 120.400 -0.009 0.000 2.911 227 D HA 0.361 5.001 4.640 -0.000 0.000 0.233 227 D C 0.086 176.325 176.300 -0.101 0.000 1.134 227 D CA 0.555 54.525 54.000 -0.051 0.000 1.011 227 D CB -0.011 40.761 40.800 -0.047 0.000 1.174 227 D HN 0.742 nan 8.370 nan 0.000 0.440 228 A N -0.407 122.326 122.820 -0.146 0.000 2.566 228 A HA 0.457 4.777 4.320 -0.000 0.000 0.290 228 A C -1.419 175.904 177.584 -0.434 0.000 1.071 228 A CA -0.617 51.197 52.037 -0.371 0.000 0.658 228 A CB 1.303 19.913 19.000 -0.651 0.000 1.285 228 A HN -0.037 nan 8.150 nan 0.000 0.427 229 V N 1.690 121.310 119.914 -0.492 0.000 2.293 229 V HA 0.496 4.616 4.120 -0.000 0.000 0.275 229 V C -0.911 174.944 176.094 -0.399 0.000 1.021 229 V CA -0.070 62.047 62.300 -0.304 0.000 0.815 229 V CB -0.087 31.634 31.823 -0.169 0.000 1.025 229 V HN 0.612 nan 8.190 nan 0.000 0.448 230 F N 3.557 123.480 119.950 -0.045 0.000 2.380 230 F HA 0.742 5.269 4.527 -0.000 0.000 0.319 230 F C 0.305 176.050 175.800 -0.092 0.000 1.113 230 F CA -0.885 57.090 58.000 -0.043 0.000 1.056 230 F CB 1.273 40.258 39.000 -0.025 0.000 1.289 230 F HN 0.124 nan 8.300 nan 0.000 0.515 231 V N -0.078 119.874 119.914 0.063 0.000 2.733 231 V HA 0.629 4.749 4.120 -0.000 0.000 0.306 231 V C 0.243 176.286 176.094 -0.084 0.000 1.084 231 V CA -0.194 62.000 62.300 -0.176 0.000 0.905 231 V CB 1.105 32.483 31.823 -0.743 0.000 1.010 231 V HN 0.991 nan 8.190 nan 0.000 0.424 232 G N 3.398 112.169 108.800 -0.048 0.000 2.253 232 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.209 232 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.209 232 G C 0.989 175.923 174.900 0.056 0.000 0.997 232 G CA 0.953 46.062 45.100 0.014 0.000 0.640 232 G HN 1.000 nan 8.290 nan 0.000 0.496 233 T N -0.381 114.204 114.554 0.051 0.000 2.635 233 T HA 0.042 4.392 4.350 -0.000 0.000 0.267 233 T C 2.612 177.358 174.700 0.077 0.000 1.040 233 T CA 2.346 64.468 62.100 0.037 0.000 1.156 233 T CB -1.145 67.719 68.868 -0.006 0.000 0.863 233 T HN 1.376 nan 8.240 nan 0.000 0.430 234 G N 2.174 111.013 108.800 0.064 0.000 2.529 234 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 234 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 234 G C 1.383 176.388 174.900 0.174 0.000 1.177 234 G CA 1.254 46.410 45.100 0.093 0.000 0.773 234 G HN 0.584 nan 8.290 nan 0.000 0.573 235 D N 0.249 120.727 120.400 0.131 0.000 2.123 235 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 235 D C 2.436 178.810 176.300 0.122 0.000 0.992 235 D CA 1.084 55.157 54.000 0.122 0.000 0.833 235 D CB -0.188 40.666 40.800 0.090 0.000 0.954 235 D HN 0.268 nan 8.370 nan 0.000 0.455 236 L N 0.555 121.855 121.223 0.128 0.000 2.046 236 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 236 L C 2.110 179.065 176.870 0.141 0.000 1.077 236 L CA 1.316 56.226 54.840 0.116 0.000 0.747 236 L CB -0.865 41.258 42.059 0.107 0.000 0.896 236 L HN -0.103 nan 8.230 nan 0.000 0.432 237 F N 0.590 120.554 119.950 0.023 0.000 2.011 237 F HA -0.285 4.242 4.527 0.000 0.000 0.296 237 F C 2.428 178.241 175.800 0.021 0.000 1.144 237 F CA 2.212 60.231 58.000 0.031 0.000 1.185 237 F CB -1.075 37.943 39.000 0.029 0.000 0.961 237 F HN 0.176 nan 8.300 nan 0.000 0.485 238 A N 0.540 123.437 122.820 0.129 0.000 1.884 238 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 238 A C 2.438 179.937 177.584 -0.142 0.000 1.197 238 A CA 2.906 54.925 52.037 -0.030 0.000 0.637 238 A CB -1.813 17.239 19.000 0.088 0.000 0.827 238 A HN 0.695 nan 8.150 nan 0.000 0.450 239 A N -0.817 121.946 122.820 -0.095 0.000 1.873 239 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 239 A C 2.332 179.740 177.584 -0.294 0.000 1.193 239 A CA 2.259 54.189 52.037 -0.177 0.000 0.629 239 A CB -0.628 18.310 19.000 -0.103 0.000 0.826 239 A HN 0.572 nan 8.150 nan 0.000 0.447 240 M N -1.564 117.899 119.600 -0.229 0.000 2.132 240 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 240 M C 2.236 178.345 176.300 -0.318 0.000 1.065 240 M CA 1.375 56.508 55.300 -0.278 0.000 1.122 240 M CB -0.436 32.126 32.600 -0.063 0.000 1.365 240 M HN 0.467 nan 8.290 nan 0.000 0.411 241 L N 0.946 121.967 121.223 -0.337 0.000 2.042 241 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 241 L C 2.190 178.926 176.870 -0.223 0.000 1.076 241 L CA 1.620 56.272 54.840 -0.315 0.000 0.749 241 L CB -0.707 41.037 42.059 -0.525 0.000 0.893 241 L HN 0.286 nan 8.230 nan 0.000 0.432 242 L N -1.034 120.008 121.223 -0.301 0.000 2.127 242 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 242 L C 2.269 178.816 176.870 -0.538 0.000 1.089 242 L CA 1.513 56.130 54.840 -0.370 0.000 0.757 242 L CB -0.328 41.449 42.059 -0.469 0.000 0.899 242 L HN 0.356 nan 8.230 nan 0.000 0.434 243 A N -1.023 121.419 122.820 -0.630 0.000 1.935 243 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 243 A C 1.771 179.140 177.584 -0.359 0.000 1.178 243 A CA 0.854 52.505 52.037 -0.644 0.000 0.640 243 A CB -0.815 17.700 19.000 -0.809 0.000 0.825 243 A HN 0.660 nan 8.150 nan 0.000 0.447 244 W N 0.577 121.876 121.300 -0.001 0.000 2.443 244 W HA -0.077 4.583 4.660 0.000 0.000 0.296 244 W C 2.768 179.332 176.519 0.074 0.000 1.202 244 W CA 1.348 58.730 57.345 0.060 0.000 1.312 244 W CB -0.357 29.141 29.460 0.063 0.000 1.120 244 W HN 0.422 nan 8.180 nan 0.000 0.536 245 T N -2.740 111.972 114.554 0.264 0.000 2.881 245 T HA -0.321 4.029 4.350 -0.000 0.000 0.270 245 T C 1.419 176.237 174.700 0.198 0.000 1.068 245 T CA 1.770 63.996 62.100 0.211 0.000 1.131 245 T CB -0.763 68.197 68.868 0.153 0.000 0.871 245 T HN 0.303 nan 8.240 nan 0.000 0.479 246 H N 1.169 120.310 119.070 0.118 0.000 2.423 246 H HA 0.147 4.703 4.556 -0.000 0.000 0.297 246 H C 2.233 177.613 175.328 0.086 0.000 1.075 246 H CA 1.588 57.740 56.048 0.174 0.000 1.342 246 H CB -0.087 29.798 29.762 0.205 0.000 1.395 246 H HN 0.354 nan 8.280 nan 0.000 0.530 247 K N -0.322 120.090 120.400 0.020 0.000 2.137 247 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 247 K C -0.212 176.080 176.600 -0.514 0.000 1.052 247 K CA 0.898 57.033 56.287 -0.254 0.000 0.961 247 K CB 0.387 32.759 32.500 -0.214 0.000 0.741 247 K HN 0.414 nan 8.250 nan 0.000 0.452 248 H N 0.367 119.525 119.070 0.147 0.000 2.423 248 H HA 0.221 4.777 4.556 0.000 0.000 0.237 248 H C -2.155 173.223 175.328 0.084 0.000 1.391 248 H CA -2.020 54.085 56.048 0.095 0.000 1.453 248 H CB 1.234 31.052 29.762 0.094 0.000 1.484 248 H HN 0.169 nan 8.280 nan 0.000 0.505 249 P HA -0.111 nan 4.420 nan 0.000 0.222 249 P C 0.362 177.720 177.300 0.098 0.000 1.147 249 P CA 0.912 64.070 63.100 0.098 0.000 0.790 249 P CB 0.641 32.372 31.700 0.052 0.000 0.780 250 N N -0.104 118.657 118.700 0.101 0.000 2.480 250 N HA 0.090 4.830 4.740 -0.000 0.000 0.281 250 N C -0.111 175.445 175.510 0.076 0.000 1.381 250 N CA -0.055 53.041 53.050 0.076 0.000 0.903 250 N CB 0.083 38.603 38.487 0.055 0.000 1.274 250 N HN 0.027 nan 8.380 nan 0.000 0.505 251 N N 1.308 120.068 118.700 0.101 0.000 2.646 251 N HA 0.084 4.824 4.740 -0.000 0.000 0.296 251 N C 0.979 176.527 175.510 0.063 0.000 1.886 251 N CA -0.223 52.864 53.050 0.061 0.000 0.855 251 N CB 0.606 39.113 38.487 0.033 0.000 1.336 251 N HN 0.070 nan 8.380 nan 0.000 0.496 252 L N 1.347 122.611 121.223 0.069 0.000 2.064 252 L HA -0.182 4.158 4.340 -0.000 0.000 0.216 252 L C 2.270 179.170 176.870 0.049 0.000 1.077 252 L CA 2.046 56.929 54.840 0.073 0.000 0.766 252 L CB -0.247 41.856 42.059 0.073 0.000 0.890 252 L HN 0.313 nan 8.230 nan 0.000 0.435 253 K N -1.128 119.285 120.400 0.021 0.000 1.978 253 K HA -0.184 4.136 4.320 -0.000 0.000 0.214 253 K C 1.910 178.490 176.600 -0.033 0.000 1.049 253 K CA 2.392 58.677 56.287 -0.003 0.000 0.939 253 K CB -0.367 32.121 32.500 -0.019 0.000 0.721 253 K HN 0.246 nan 8.250 nan 0.000 0.441 254 V N 1.456 121.323 119.914 -0.077 0.000 2.255 254 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 254 V C 2.532 178.559 176.094 -0.112 0.000 1.051 254 V CA 2.141 64.345 62.300 -0.160 0.000 1.018 254 V CB -0.941 30.681 31.823 -0.336 0.000 0.641 254 V HN 0.593 nan 8.190 nan 0.000 0.445 255 A N -1.066 121.768 122.820 0.024 0.000 1.917 255 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 255 A C 2.329 179.950 177.584 0.062 0.000 1.182 255 A CA 2.484 54.611 52.037 0.151 0.000 0.633 255 A CB -1.189 17.953 19.000 0.237 0.000 0.819 255 A HN 0.623 nan 8.150 nan 0.000 0.448 256 C N -0.861 118.466 119.300 0.045 0.000 2.440 256 C HA -0.037 4.423 4.460 -0.000 0.000 0.278 256 C C 2.622 177.631 174.990 0.032 0.000 1.295 256 C CA 0.898 59.955 59.018 0.064 0.000 1.738 256 C CB -1.217 26.581 27.740 0.096 0.000 1.987 256 C HN 0.660 nan 8.230 nan 0.000 0.492 257 E N 1.119 121.298 120.200 -0.035 0.000 2.031 257 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 257 E C 2.163 178.685 176.600 -0.129 0.000 0.994 257 E CA 1.134 57.490 56.400 -0.072 0.000 0.800 257 E CB -0.171 29.468 29.700 -0.102 0.000 0.752 257 E HN 0.624 nan 8.360 nan 0.000 0.447 258 K N 0.407 120.648 120.400 -0.264 0.000 1.987 258 K HA -0.159 4.161 4.320 -0.000 0.000 0.216 258 K C 2.381 178.868 176.600 -0.190 0.000 1.051 258 K CA 1.976 58.004 56.287 -0.431 0.000 0.942 258 K CB -0.547 31.267 32.500 -1.144 0.000 0.722 258 K HN 0.066 nan 8.250 nan 0.000 0.444 259 T N 1.517 116.037 114.554 -0.057 0.000 2.536 259 T HA -0.204 4.146 4.350 -0.000 0.000 0.263 259 T C 2.049 176.842 174.700 0.155 0.000 1.115 259 T CA 2.228 64.423 62.100 0.159 0.000 1.180 259 T CB -0.619 68.277 68.868 0.047 0.000 0.864 259 T HN -0.009 nan 8.240 nan 0.000 0.419 260 V N 1.404 121.427 119.914 0.181 0.000 2.453 260 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 260 V C 2.673 178.789 176.094 0.038 0.000 1.068 260 V CA 1.957 64.361 62.300 0.173 0.000 1.070 260 V CB -0.984 30.931 31.823 0.153 0.000 0.664 260 V HN 0.437 nan 8.190 nan 0.000 0.461 261 S N 0.266 115.938 115.700 -0.048 0.000 2.345 261 S HA -0.145 4.325 4.470 -0.000 0.000 0.220 261 S C 2.326 176.757 174.600 -0.282 0.000 1.031 261 S CA 1.410 59.490 58.200 -0.199 0.000 0.996 261 S CB -0.603 62.481 63.200 -0.193 0.000 0.882 261 S HN 0.667 nan 8.310 nan 0.000 0.445 262 A N 1.536 124.312 122.820 -0.074 0.000 1.903 262 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 262 A C 2.132 179.737 177.584 0.034 0.000 1.191 262 A CA 2.167 54.238 52.037 0.057 0.000 0.638 262 A CB -0.790 18.317 19.000 0.178 0.000 0.823 262 A HN 0.398 nan 8.150 nan 0.000 0.451 263 M N -0.887 118.748 119.600 0.057 0.000 2.088 263 M HA -0.211 4.269 4.480 -0.000 0.000 0.256 263 M C 2.075 178.363 176.300 -0.021 0.000 1.071 263 M CA 2.285 57.613 55.300 0.046 0.000 1.097 263 M CB -0.868 31.799 32.600 0.111 0.000 1.315 263 M HN 0.703 nan 8.290 nan 0.000 0.406 264 H N -1.268 117.723 119.070 -0.132 0.000 2.290 264 H HA -0.182 4.374 4.556 -0.000 0.000 0.298 264 H C 2.015 177.311 175.328 -0.055 0.000 1.087 264 H CA 2.543 58.513 56.048 -0.130 0.000 1.291 264 H CB -0.368 29.290 29.762 -0.173 0.000 1.369 264 H HN 0.605 nan 8.280 nan 0.000 0.492 265 H N -0.414 118.660 119.070 0.007 0.000 2.253 265 H HA -0.146 4.410 4.556 -0.000 0.000 0.296 265 H C 2.742 178.001 175.328 -0.115 0.000 1.074 265 H CA 1.385 57.399 56.048 -0.055 0.000 1.263 265 H CB -0.110 29.679 29.762 0.045 0.000 1.363 265 H HN 0.073 nan 8.280 nan 0.000 0.489 266 V N 1.146 121.099 119.914 0.066 0.000 2.233 266 V HA -0.343 3.777 4.120 -0.000 0.000 0.252 266 V C 2.572 178.592 176.094 -0.124 0.000 1.063 266 V CA 2.177 64.462 62.300 -0.026 0.000 1.032 266 V CB -0.734 31.070 31.823 -0.032 0.000 0.645 266 V HN 0.319 nan 8.190 nan 0.000 0.446 267 L N -0.803 120.286 121.223 -0.223 0.000 2.012 267 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 267 L C 2.808 179.526 176.870 -0.254 0.000 1.073 267 L CA 1.573 56.180 54.840 -0.388 0.000 0.748 267 L CB -0.667 41.073 42.059 -0.532 0.000 0.891 267 L HN 0.380 nan 8.230 nan 0.000 0.431 268 Q N -0.297 119.344 119.800 -0.264 0.000 2.077 268 Q HA -0.278 4.062 4.340 -0.000 0.000 0.206 268 Q C 2.254 178.206 176.000 -0.080 0.000 0.989 268 Q CA 1.731 57.416 55.803 -0.197 0.000 0.853 268 Q CB -0.425 28.135 28.738 -0.297 0.000 0.907 268 Q HN 0.450 nan 8.270 nan 0.000 0.418 269 R N -0.027 120.433 120.500 -0.067 0.000 2.091 269 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 269 R C 2.169 178.465 176.300 -0.007 0.000 1.136 269 R CA 1.900 57.982 56.100 -0.029 0.000 0.959 269 R CB -0.129 30.155 30.300 -0.027 0.000 0.856 269 R HN 0.215 nan 8.270 nan 0.000 0.437 270 T N 1.423 115.972 114.554 -0.008 0.000 2.614 270 T HA -0.176 4.174 4.350 -0.000 0.000 0.263 270 T C 1.729 176.504 174.700 0.126 0.000 1.055 270 T CA 1.460 63.597 62.100 0.061 0.000 1.162 270 T CB -0.341 68.573 68.868 0.077 0.000 0.863 270 T HN 0.208 nan 8.240 nan 0.000 0.414 271 I N 1.369 122.047 120.570 0.180 0.000 2.315 271 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 271 I C 2.232 178.395 176.117 0.077 0.000 1.125 271 I CA 1.485 62.889 61.300 0.173 0.000 1.392 271 I CB -0.363 37.754 38.000 0.195 0.000 1.065 271 I HN 0.141 nan 8.210 nan 0.000 0.424 272 K N -0.506 119.923 120.400 0.049 0.000 1.973 272 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 272 K C 2.442 179.058 176.600 0.026 0.000 1.047 272 K CA 2.148 58.452 56.287 0.028 0.000 0.937 272 K CB -0.828 31.681 32.500 0.015 0.000 0.721 272 K HN 0.515 nan 8.250 nan 0.000 0.440 273 C N 0.733 120.049 119.300 0.027 0.000 2.413 273 C HA -0.097 4.363 4.460 -0.000 0.000 0.276 273 C C 2.782 177.788 174.990 0.027 0.000 1.248 273 C CA 1.076 60.108 59.018 0.024 0.000 1.742 273 C CB -1.177 26.577 27.740 0.024 0.000 2.017 273 C HN 0.642 nan 8.230 nan 0.000 0.481 274 A N 0.379 123.223 122.820 0.040 0.000 1.859 274 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 274 A C 2.216 179.806 177.584 0.010 0.000 1.209 274 A CA 2.239 54.295 52.037 0.030 0.000 0.639 274 A CB -0.819 18.208 19.000 0.044 0.000 0.835 274 A HN 0.745 nan 8.150 nan 0.000 0.450 275 K N -0.577 119.829 120.400 0.011 0.000 2.281 275 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 275 K C 2.186 178.787 176.600 0.002 0.000 1.046 275 K CA 0.899 57.187 56.287 0.001 0.000 0.938 275 K CB -0.297 32.206 32.500 0.005 0.000 0.737 275 K HN 0.515 nan 8.250 nan 0.000 0.458 276 A N 1.807 124.631 122.820 0.008 0.000 1.872 276 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 276 A C 1.764 179.351 177.584 0.004 0.000 1.187 276 A CA 1.295 53.336 52.037 0.007 0.000 0.614 276 A CB -0.159 18.847 19.000 0.009 0.000 0.826 276 A HN 0.183 nan 8.150 nan 0.000 0.442 277 K N 0.490 120.894 120.400 0.006 0.000 2.365 277 K HA -0.054 4.266 4.320 -0.000 0.000 0.199 277 K C 2.033 178.632 176.600 -0.003 0.000 1.045 277 K CA 1.318 57.608 56.287 0.004 0.000 0.962 277 K CB -0.060 32.445 32.500 0.008 0.000 0.759 277 K HN 0.650 nan 8.250 nan 0.000 0.469 278 S N -0.330 115.365 115.700 -0.007 0.000 2.483 278 S HA 0.198 4.668 4.470 -0.000 0.000 0.221 278 S C 0.955 175.549 174.600 -0.011 0.000 1.030 278 S CA 0.115 58.307 58.200 -0.014 0.000 0.925 278 S CB 0.190 63.376 63.200 -0.024 0.000 0.795 278 S HN 0.366 nan 8.310 nan 0.000 0.511 279 G N 1.576 110.372 108.800 -0.008 0.000 2.699 279 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 279 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 279 G C -0.967 173.928 174.900 -0.008 0.000 1.301 279 G CA -0.609 44.487 45.100 -0.006 0.000 0.816 279 G HN 0.614 nan 8.290 nan 0.000 0.595 280 E N 0.096 120.293 120.200 -0.005 0.000 2.413 280 E HA 0.416 4.766 4.350 -0.000 0.000 0.263 280 E C 1.335 177.930 176.600 -0.009 0.000 1.015 280 E CA 0.212 56.608 56.400 -0.006 0.000 0.916 280 E CB 0.419 30.117 29.700 -0.003 0.000 0.947 280 E HN 2.348 nan 8.360 nan 0.000 0.440 281 G N 1.187 109.981 108.800 -0.010 0.000 2.283 281 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.280 281 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.280 281 G C -0.183 174.707 174.900 -0.016 0.000 1.029 281 G CA 0.379 45.471 45.100 -0.012 0.000 0.840 281 G HN 0.370 nan 8.290 nan 0.000 0.505 282 V N -0.457 119.445 119.914 -0.020 0.000 2.733 282 V HA 0.497 4.617 4.120 -0.000 0.000 0.306 282 V C -0.150 175.924 176.094 -0.033 0.000 1.084 282 V CA -1.628 60.657 62.300 -0.024 0.000 0.905 282 V CB 2.109 33.920 31.823 -0.020 0.000 1.010 282 V HN 0.162 nan 8.190 nan 0.000 0.424 283 K N 3.806 124.180 120.400 -0.042 0.000 2.258 283 K HA 0.465 4.785 4.320 -0.000 0.000 0.284 283 K C -2.554 174.006 176.600 -0.067 0.000 1.051 283 K CA -1.989 54.264 56.287 -0.058 0.000 0.923 283 K CB 1.606 34.065 32.500 -0.068 0.000 1.046 283 K HN 0.374 nan 8.250 nan 0.000 0.474 284 P HA -0.042 nan 4.420 nan 0.000 0.265 284 P C -0.295 176.940 177.300 -0.108 0.000 1.193 284 P CA 0.187 63.239 63.100 -0.080 0.000 0.765 284 P CB 0.511 32.162 31.700 -0.082 0.000 0.823 285 S N 4.266 119.905 115.700 -0.102 0.000 2.652 285 S HA 0.336 4.806 4.470 -0.000 0.000 0.270 285 S C -1.455 173.027 174.600 -0.196 0.000 1.243 285 S CA -1.135 56.982 58.200 -0.139 0.000 0.999 285 S CB 0.545 63.674 63.200 -0.118 0.000 0.973 285 S HN 0.298 nan 8.310 nan 0.000 0.544 286 P HA -0.177 nan 4.420 nan 0.000 0.216 286 P C 1.407 178.431 177.300 -0.460 0.000 1.150 286 P CA 1.967 64.822 63.100 -0.409 0.000 0.843 286 P CB -0.326 30.993 31.700 -0.634 0.000 0.787 287 A N 0.353 122.891 122.820 -0.471 0.000 1.930 287 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 287 A C 2.219 179.810 177.584 0.012 0.000 1.175 287 A CA 1.325 53.306 52.037 -0.092 0.000 0.627 287 A CB -1.249 17.791 19.000 0.067 0.000 0.815 287 A HN 0.258 nan 8.150 nan 0.000 0.443 288 Q N -0.704 119.075 119.800 -0.035 0.000 2.472 288 Q HA 0.197 4.537 4.340 -0.000 0.000 0.208 288 Q C 0.981 176.993 176.000 0.021 0.000 0.958 288 Q CA 0.334 56.138 55.803 0.002 0.000 0.932 288 Q CB -0.031 28.696 28.738 -0.019 0.000 1.007 288 Q HN 0.608 nan 8.270 nan 0.000 0.508 289 L N 0.503 121.733 121.223 0.011 0.000 2.667 289 L HA 0.135 4.475 4.340 -0.000 0.000 0.232 289 L C 0.312 177.301 176.870 0.198 0.000 1.138 289 L CA -0.245 54.632 54.840 0.062 0.000 0.921 289 L CB 0.367 42.368 42.059 -0.096 0.000 1.180 289 L HN 0.086 nan 8.230 nan 0.000 0.487 290 E N 1.643 121.958 120.200 0.191 0.000 2.481 290 E HA 0.054 4.404 4.350 -0.000 0.000 0.263 290 E C 0.004 176.739 176.600 0.226 0.000 0.992 290 E CA 0.239 56.794 56.400 0.259 0.000 0.938 290 E CB 0.906 30.764 29.700 0.264 0.000 0.933 290 E HN 0.214 nan 8.360 nan 0.000 0.453 291 L N 3.258 124.612 121.223 0.219 0.000 2.485 291 L HA 0.043 4.383 4.340 -0.000 0.000 0.275 291 L C 1.216 178.043 176.870 -0.072 0.000 1.207 291 L CA 0.349 55.228 54.840 0.066 0.000 0.855 291 L CB 0.146 42.215 42.059 0.016 0.000 1.114 291 L HN 0.181 nan 8.230 nan 0.000 0.485 292 R N 2.981 123.416 120.500 -0.108 0.000 3.235 292 R HA 0.095 4.435 4.340 -0.000 0.000 0.232 292 R C 0.544 176.677 176.300 -0.278 0.000 1.475 292 R CA -0.472 55.528 56.100 -0.166 0.000 1.405 292 R CB 0.528 30.785 30.300 -0.072 0.000 1.266 292 R HN 0.636 nan 8.270 nan 0.000 0.650 293 M N 1.694 120.939 119.600 -0.591 0.000 2.315 293 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 293 M C 1.896 177.950 176.300 -0.410 0.000 1.075 293 M CA 1.980 56.914 55.300 -0.610 0.000 1.093 293 M CB -0.447 31.402 32.600 -1.251 0.000 1.251 293 M HN 0.253 nan 8.290 nan 0.000 0.449 294 V N 0.445 120.013 119.914 -0.577 0.000 2.252 294 V HA -0.399 3.721 4.120 -0.000 0.000 0.255 294 V C 2.282 178.310 176.094 -0.111 0.000 1.071 294 V CA 2.508 64.579 62.300 -0.382 0.000 1.050 294 V CB -1.643 30.013 31.823 -0.278 0.000 0.654 294 V HN 0.589 nan 8.190 nan 0.000 0.448 295 Q N 0.415 120.150 119.800 -0.109 0.000 2.234 295 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 295 Q C 2.118 178.113 176.000 -0.007 0.000 0.980 295 Q CA 1.725 57.502 55.803 -0.042 0.000 0.869 295 Q CB -0.446 28.263 28.738 -0.048 0.000 0.912 295 Q HN 0.691 nan 8.270 nan 0.000 0.436 296 S N -0.211 115.486 115.700 -0.005 0.000 2.577 296 S HA 0.097 4.567 4.470 -0.000 0.000 0.219 296 S C 1.200 175.870 174.600 0.116 0.000 0.962 296 S CA -0.293 57.934 58.200 0.045 0.000 0.921 296 S CB 0.175 63.393 63.200 0.031 0.000 0.789 296 S HN 0.289 nan 8.310 nan 0.000 0.497 297 K N 2.444 122.947 120.400 0.171 0.000 2.015 297 K HA -0.240 4.080 4.320 -0.000 0.000 0.220 297 K C 1.678 178.358 176.600 0.133 0.000 1.055 297 K CA 1.453 57.888 56.287 0.247 0.000 0.951 297 K CB -0.059 32.606 32.500 0.274 0.000 0.725 297 K HN 0.031 nan 8.250 nan 0.000 0.449 298 K N 0.859 121.317 120.400 0.097 0.000 2.063 298 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 298 K C 1.818 178.472 176.600 0.090 0.000 1.048 298 K CA 1.683 58.014 56.287 0.074 0.000 0.928 298 K CB -0.547 31.982 32.500 0.048 0.000 0.713 298 K HN 0.357 nan 8.250 nan 0.000 0.442 299 D N 0.646 121.102 120.400 0.094 0.000 2.178 299 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 299 D C 2.000 178.420 176.300 0.199 0.000 0.980 299 D CA 0.646 54.730 54.000 0.140 0.000 0.842 299 D CB -0.125 40.762 40.800 0.144 0.000 0.948 299 D HN 0.205 nan 8.370 nan 0.000 0.472 300 I N 0.898 121.572 120.570 0.174 0.000 2.252 300 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 300 I C 2.151 178.399 176.117 0.219 0.000 1.102 300 I CA 0.957 62.370 61.300 0.189 0.000 1.385 300 I CB -0.163 37.921 38.000 0.139 0.000 1.064 300 I HN -0.022 nan 8.210 nan 0.000 0.414 301 E N 0.226 120.521 120.200 0.158 0.000 2.077 301 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 301 E C 0.367 177.125 176.600 0.263 0.000 0.989 301 E CA 1.002 57.498 56.400 0.160 0.000 0.800 301 E CB 0.073 29.826 29.700 0.088 0.000 0.746 301 E HN 0.223 nan 8.360 nan 0.000 0.452 302 S N 1.198 117.026 115.700 0.212 0.000 2.356 302 S HA 0.182 4.652 4.470 -0.000 0.000 0.171 302 S C -2.605 172.079 174.600 0.141 0.000 1.399 302 S CA -0.982 57.322 58.200 0.173 0.000 1.225 302 S CB 1.507 64.776 63.200 0.114 0.000 1.271 302 S HN 0.071 nan 8.310 nan 0.000 0.427 303 P HA 0.278 nan 4.420 nan 0.000 0.282 303 P C -0.291 177.099 177.300 0.150 0.000 1.262 303 P CA -0.234 62.988 63.100 0.203 0.000 0.773 303 P CB 0.763 32.555 31.700 0.153 0.000 0.879 304 E N 2.913 123.291 120.200 0.296 0.000 2.392 304 E HA 0.134 4.484 4.350 -0.000 0.000 0.264 304 E C -0.471 176.207 176.600 0.131 0.000 1.024 304 E CA -0.263 56.244 56.400 0.179 0.000 0.903 304 E CB -0.039 29.759 29.700 0.165 0.000 0.963 304 E HN 0.237 nan 8.360 nan 0.000 0.432 305 I N 5.402 125.980 120.570 0.013 0.000 2.406 305 I HA -0.005 4.165 4.170 -0.000 0.000 0.293 305 I C 0.903 176.995 176.117 -0.042 0.000 1.101 305 I CA 0.217 61.488 61.300 -0.048 0.000 1.334 305 I CB 0.596 38.551 38.000 -0.075 0.000 1.421 305 I HN 0.480 nan 8.210 nan 0.000 0.513 306 V N 4.974 124.834 119.914 -0.091 0.000 3.528 306 V HA 0.345 4.465 4.120 -0.000 0.000 0.294 306 V C 0.212 176.209 176.094 -0.163 0.000 1.404 306 V CA -0.133 62.090 62.300 -0.129 0.000 1.065 306 V CB -0.023 31.677 31.823 -0.205 0.000 0.904 306 V HN 0.419 nan 8.190 nan 0.000 0.435 307 V N -2.141 117.701 119.914 -0.120 0.000 2.577 307 V HA 0.631 4.751 4.120 -0.000 0.000 0.303 307 V C -0.984 175.077 176.094 -0.055 0.000 1.042 307 V CA -0.524 61.728 62.300 -0.080 0.000 0.872 307 V CB 1.885 33.673 31.823 -0.059 0.000 0.998 307 V HN 0.276 nan 8.190 nan 0.000 0.423 308 Q N 3.013 122.790 119.800 -0.039 0.000 2.347 308 Q HA 0.669 5.009 4.340 -0.000 0.000 0.262 308 Q C 0.067 176.053 176.000 -0.022 0.000 0.980 308 Q CA -0.365 55.417 55.803 -0.036 0.000 0.867 308 Q CB 2.033 30.750 28.738 -0.036 0.000 1.242 308 Q HN 1.148 nan 8.270 nan 0.000 0.453 309 A N 2.608 125.415 122.820 -0.021 0.000 2.440 309 A HA 0.353 4.673 4.320 -0.000 0.000 0.251 309 A C 0.275 177.853 177.584 -0.010 0.000 1.089 309 A CA -0.216 51.816 52.037 -0.007 0.000 0.779 309 A CB 0.176 19.175 19.000 -0.002 0.000 1.022 309 A HN 0.670 nan 8.150 nan 0.000 0.492 310 T N 0.181 114.732 114.554 -0.005 0.000 2.799 310 T HA 0.503 4.853 4.350 -0.000 0.000 0.286 310 T C -0.239 174.459 174.700 -0.003 0.000 0.973 310 T CA -0.690 61.405 62.100 -0.009 0.000 1.035 310 T CB 1.016 69.877 68.868 -0.011 0.000 0.932 310 T HN 0.439 nan 8.240 nan 0.000 0.469 311 V N 5.412 125.323 119.914 -0.006 0.000 2.372 311 V HA 0.235 4.355 4.120 -0.000 0.000 0.261 311 V C 0.711 176.804 176.094 -0.001 0.000 1.055 311 V CA -0.649 61.650 62.300 -0.002 0.000 0.930 311 V CB -0.468 31.352 31.823 -0.005 0.000 1.031 311 V HN 0.795 nan 8.190 nan 0.000 0.479 312 L N 0.000 121.225 121.223 0.003 0.000 2.949 312 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 312 L CA 0.000 54.841 54.840 0.001 0.000 0.813 312 L CB 0.000 42.062 42.059 0.005 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502