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 1xxi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRLYPEQLR AQLNEGLRAA YLLLGNDPLL LQESQDAVRQ VAAAQGFEEH DATA SEQUENCE HTFSIDPNTD WNAIFSLCQA MSLFASRQTL LLLLPENGPN AAINEQLLTL DATA SEQUENCE TGLLHDDLLL IVRGNKLSKA QENAAWFTAL ANRSVQVTCQ TPEQAQLPRW DATA SEQUENCE VAARAKQLNL ELDDAANQVL CYCYEGNLLA LAQALERLSL LWPDGKLTLP DATA SEQUENCE RVEQAVNDAA HFTPFHWVDA LLMGKSKRAL HILQQLRLEG SEPVILLRTL DATA SEQUENCE QRELLLLVNL KRQSAHTPLR ALFDKHRVWQ NRRGMMGEAL NRLSQTQLRQ DATA SEQUENCE AVQLLTRTEL TLKQDYGQSV WAELEGLSLL LCHKPLAD 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 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.213 55.300 -0.145 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.193 0.000 1.302 2 I N 4.233 124.744 120.570 -0.098 0.000 2.680 2 I HA 0.063 4.232 4.170 -0.001 0.000 0.286 2 I C 0.561 176.635 176.117 -0.071 0.000 1.144 2 I CA 0.440 61.696 61.300 -0.072 0.000 1.370 2 I CB 0.092 38.057 38.000 -0.059 0.000 1.420 2 I HN 0.586 nan 8.210 nan 0.000 0.540 3 R N 6.942 127.398 120.500 -0.073 0.000 2.298 3 R HA 0.521 4.860 4.340 -0.001 0.000 0.310 3 R C -0.928 175.284 176.300 -0.147 0.000 1.068 3 R CA -0.467 55.577 56.100 -0.092 0.000 0.957 3 R CB 0.752 30.997 30.300 -0.091 0.000 1.003 3 R HN 0.435 nan 8.270 nan 0.000 0.454 4 L N 0.241 121.371 121.223 -0.154 0.000 2.568 4 L HA 0.513 4.852 4.340 -0.001 0.000 0.257 4 L C -1.323 175.444 176.870 -0.173 0.000 1.024 4 L CA -1.303 53.422 54.840 -0.193 0.000 0.854 4 L CB 0.273 42.302 42.059 -0.050 0.000 1.460 4 L HN 0.236 nan 8.230 nan 0.000 0.409 5 Y N 0.202 120.530 120.300 0.046 0.000 2.301 5 Y HA 0.468 5.017 4.550 -0.001 0.000 0.325 5 Y C -1.549 174.384 175.900 0.054 0.000 1.203 5 Y CA -1.771 56.358 58.100 0.048 0.000 1.255 5 Y CB 0.492 38.978 38.460 0.044 0.000 1.232 5 Y HN 0.525 nan 8.280 nan 0.000 0.501 6 P HA -0.228 nan 4.420 nan 0.000 0.218 6 P C 0.680 178.057 177.300 0.128 0.000 1.150 6 P CA 1.893 65.086 63.100 0.155 0.000 0.841 6 P CB 0.394 32.185 31.700 0.151 0.000 0.784 7 E N -0.785 119.501 120.200 0.143 0.000 2.107 7 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 7 E C 2.017 178.673 176.600 0.094 0.000 0.982 7 E CA 0.966 57.427 56.400 0.102 0.000 0.809 7 E CB -0.770 28.985 29.700 0.092 0.000 0.756 7 E HN 0.434 nan 8.360 nan 0.000 0.459 8 Q N 0.003 119.877 119.800 0.123 0.000 2.369 8 Q HA -0.053 4.287 4.340 -0.001 0.000 0.206 8 Q C 1.928 177.973 176.000 0.075 0.000 0.963 8 Q CA 0.346 56.207 55.803 0.096 0.000 0.894 8 Q CB -0.066 28.736 28.738 0.108 0.000 0.965 8 Q HN 0.191 nan 8.270 nan 0.000 0.475 9 L N 1.112 122.382 121.223 0.077 0.000 1.989 9 L HA -0.217 4.122 4.340 -0.001 0.000 0.211 9 L C 2.366 179.262 176.870 0.042 0.000 1.071 9 L CA 1.833 56.713 54.840 0.066 0.000 0.749 9 L CB -0.304 41.787 42.059 0.053 0.000 0.890 9 L HN -0.002 nan 8.230 nan 0.000 0.431 10 R N -0.196 120.321 120.500 0.028 0.000 2.127 10 R HA -0.111 4.228 4.340 -0.001 0.000 0.238 10 R C 2.084 178.396 176.300 0.020 0.000 1.134 10 R CA 1.596 57.704 56.100 0.013 0.000 0.975 10 R CB -0.789 29.517 30.300 0.009 0.000 0.865 10 R HN 0.564 nan 8.270 nan 0.000 0.447 11 A N -0.201 122.637 122.820 0.030 0.000 1.897 11 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 11 A C 2.056 179.660 177.584 0.033 0.000 1.181 11 A CA 1.216 53.271 52.037 0.029 0.000 0.620 11 A CB -0.540 18.479 19.000 0.032 0.000 0.821 11 A HN 0.383 nan 8.150 nan 0.000 0.443 12 Q N -0.422 119.405 119.800 0.045 0.000 2.046 12 Q HA -0.141 4.198 4.340 -0.001 0.000 0.200 12 Q C 1.939 177.977 176.000 0.063 0.000 0.975 12 Q CA 1.450 57.286 55.803 0.054 0.000 0.836 12 Q CB -0.440 28.342 28.738 0.073 0.000 0.896 12 Q HN 0.437 nan 8.270 nan 0.000 0.428 13 L N 1.967 123.228 121.223 0.064 0.000 2.263 13 L HA -0.189 4.150 4.340 -0.001 0.000 0.216 13 L C 1.807 178.697 176.870 0.032 0.000 1.111 13 L CA 1.485 56.354 54.840 0.048 0.000 0.773 13 L CB -0.677 41.378 42.059 -0.008 0.000 0.906 13 L HN 0.220 nan 8.230 nan 0.000 0.439 14 N N -0.721 117.995 118.700 0.027 0.000 2.216 14 N HA -0.115 4.624 4.740 -0.001 0.000 0.183 14 N C 1.688 177.213 175.510 0.025 0.000 1.017 14 N CA 1.005 54.068 53.050 0.022 0.000 0.861 14 N CB 0.046 38.544 38.487 0.018 0.000 0.986 14 N HN 0.470 nan 8.380 nan 0.000 0.428 15 E N -0.631 119.586 120.200 0.029 0.000 2.028 15 E HA 0.117 4.466 4.350 -0.001 0.000 0.191 15 E C 0.624 177.242 176.600 0.029 0.000 0.988 15 E CA 0.866 57.281 56.400 0.025 0.000 0.799 15 E CB 0.049 29.763 29.700 0.023 0.000 0.755 15 E HN 0.249 nan 8.360 nan 0.000 0.447 16 G N 0.310 109.134 108.800 0.041 0.000 2.658 16 G HA2 0.343 4.302 3.960 -0.001 0.000 0.301 16 G HA3 0.343 4.302 3.960 -0.001 0.000 0.301 16 G C -1.797 173.148 174.900 0.076 0.000 1.481 16 G CA -1.002 44.126 45.100 0.047 0.000 0.931 16 G HN 0.034 nan 8.290 nan 0.000 0.573 17 L N 2.198 123.472 121.223 0.085 0.000 2.410 17 L HA 0.508 4.847 4.340 -0.001 0.000 0.273 17 L C 0.960 177.902 176.870 0.120 0.000 1.152 17 L CA -0.186 54.740 54.840 0.144 0.000 0.855 17 L CB 0.293 42.393 42.059 0.068 0.000 1.129 17 L HN 0.539 nan 8.230 nan 0.000 0.463 18 R N 3.057 123.633 120.500 0.128 0.000 2.527 18 R HA 0.471 4.810 4.340 -0.001 0.000 0.243 18 R C 0.925 177.171 176.300 -0.090 0.000 1.206 18 R CA 0.102 56.144 56.100 -0.098 0.000 1.134 18 R CB 0.308 30.401 30.300 -0.344 0.000 1.347 18 R HN 0.812 nan 8.270 nan 0.000 0.580 19 A N 0.421 123.158 122.820 -0.139 0.000 1.854 19 A HA 0.157 4.477 4.320 -0.001 0.000 0.214 19 A C 0.652 178.183 177.584 -0.088 0.000 1.192 19 A CA 1.726 53.711 52.037 -0.086 0.000 0.611 19 A CB -0.127 18.827 19.000 -0.077 0.000 0.832 19 A HN 0.638 nan 8.150 nan 0.000 0.442 20 A N -2.282 120.423 122.820 -0.191 0.000 2.475 20 A HA 0.674 4.993 4.320 -0.001 0.000 0.301 20 A C -1.663 175.734 177.584 -0.311 0.000 1.059 20 A CA -0.441 51.525 52.037 -0.118 0.000 0.710 20 A CB 0.768 19.744 19.000 -0.040 0.000 1.288 20 A HN 0.292 nan 8.150 nan 0.000 0.408 21 Y N 1.098 121.392 120.300 -0.009 0.000 2.326 21 Y HA 0.529 5.078 4.550 -0.001 0.000 0.329 21 Y C -0.306 175.616 175.900 0.036 0.000 0.973 21 Y CA -0.387 57.713 58.100 -0.001 0.000 1.162 21 Y CB 1.884 40.336 38.460 -0.015 0.000 1.147 21 Y HN 0.539 nan 8.280 nan 0.000 0.456 22 L N 5.463 126.776 121.223 0.151 0.000 2.282 22 L HA 0.520 4.860 4.340 -0.001 0.000 0.288 22 L C -0.758 176.212 176.870 0.167 0.000 1.033 22 L CA -0.766 54.181 54.840 0.179 0.000 0.807 22 L CB 1.227 43.414 42.059 0.214 0.000 1.209 22 L HN 0.513 nan 8.230 nan 0.000 0.423 23 L N 5.796 127.110 121.223 0.151 0.000 2.297 23 L HA 0.468 4.807 4.340 -0.001 0.000 0.277 23 L C -0.643 176.297 176.870 0.116 0.000 1.040 23 L CA -0.239 54.673 54.840 0.121 0.000 0.867 23 L CB 0.688 42.803 42.059 0.093 0.000 1.244 23 L HN 0.485 nan 8.230 nan 0.000 0.433 24 L N 3.530 124.826 121.223 0.120 0.000 2.276 24 L HA 0.915 5.254 4.340 -0.001 0.000 0.286 24 L C 0.555 177.475 176.870 0.083 0.000 1.024 24 L CA -0.234 54.674 54.840 0.114 0.000 0.826 24 L CB 1.354 43.497 42.059 0.140 0.000 1.211 24 L HN 0.706 nan 8.230 nan 0.000 0.422 25 G N 2.086 110.926 108.800 0.066 0.000 2.321 25 G HA2 0.081 4.040 3.960 -0.001 0.000 0.296 25 G HA3 0.081 4.040 3.960 -0.001 0.000 0.296 25 G C -0.470 174.447 174.900 0.030 0.000 1.287 25 G CA -0.167 44.961 45.100 0.046 0.000 0.846 25 G HN 0.482 nan 8.290 nan 0.000 0.508 26 N N -0.747 117.960 118.700 0.011 0.000 2.227 26 N HA 0.135 4.874 4.740 -0.001 0.000 0.196 26 N C -0.192 175.310 175.510 -0.014 0.000 1.142 26 N CA 0.182 53.232 53.050 -0.000 0.000 0.887 26 N CB 0.561 39.044 38.487 -0.007 0.000 1.022 26 N HN 0.350 nan 8.380 nan 0.000 0.500 27 D N 1.791 122.176 120.400 -0.025 0.000 2.339 27 D HA 0.209 4.848 4.640 -0.001 0.000 0.256 27 D C -1.543 174.751 176.300 -0.011 0.000 1.214 27 D CA -2.026 51.948 54.000 -0.042 0.000 0.877 27 D CB 1.671 42.424 40.800 -0.079 0.000 1.111 27 D HN 0.008 nan 8.370 nan 0.000 0.478 28 P HA -0.143 nan 4.420 nan 0.000 0.215 28 P C 1.522 178.836 177.300 0.023 0.000 1.153 28 P CA 0.523 63.627 63.100 0.007 0.000 0.853 28 P CB 0.264 31.965 31.700 0.003 0.000 0.788 29 L N -1.166 120.081 121.223 0.039 0.000 2.005 29 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 29 L C 2.263 179.183 176.870 0.084 0.000 1.072 29 L CA 1.665 56.553 54.840 0.080 0.000 0.744 29 L CB -1.158 40.998 42.059 0.162 0.000 0.895 29 L HN -0.148 nan 8.230 nan 0.000 0.433 30 L N -1.039 120.234 121.223 0.082 0.000 2.013 30 L HA -0.293 4.046 4.340 -0.001 0.000 0.212 30 L C 2.584 179.490 176.870 0.061 0.000 1.073 30 L CA 1.611 56.502 54.840 0.084 0.000 0.753 30 L CB -0.737 41.361 42.059 0.065 0.000 0.890 30 L HN 0.346 nan 8.230 nan 0.000 0.432 31 L N -0.882 120.368 121.223 0.044 0.000 1.990 31 L HA -0.271 4.069 4.340 -0.001 0.000 0.213 31 L C 2.928 179.814 176.870 0.027 0.000 1.072 31 L CA 1.408 56.271 54.840 0.038 0.000 0.755 31 L CB -0.620 41.458 42.059 0.032 0.000 0.889 31 L HN 0.392 nan 8.230 nan 0.000 0.432 32 Q N -0.037 119.776 119.800 0.022 0.000 2.061 32 Q HA -0.234 4.105 4.340 -0.001 0.000 0.204 32 Q C 2.083 178.085 176.000 0.004 0.000 0.984 32 Q CA 1.705 57.513 55.803 0.009 0.000 0.846 32 Q CB -0.205 28.539 28.738 0.011 0.000 0.902 32 Q HN 0.618 nan 8.270 nan 0.000 0.421 33 E N 0.101 120.313 120.200 0.020 0.000 2.077 33 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 33 E C 2.173 178.773 176.600 -0.001 0.000 0.989 33 E CA 1.126 57.534 56.400 0.014 0.000 0.800 33 E CB 0.015 29.738 29.700 0.038 0.000 0.746 33 E HN 0.196 nan 8.360 nan 0.000 0.452 34 S N 1.230 116.936 115.700 0.010 0.000 2.355 34 S HA -0.225 4.245 4.470 -0.001 0.000 0.222 34 S C 2.041 176.611 174.600 -0.050 0.000 1.031 34 S CA 1.144 59.341 58.200 -0.005 0.000 0.993 34 S CB -0.242 62.975 63.200 0.029 0.000 0.859 34 S HN 0.270 nan 8.310 nan 0.000 0.453 35 Q N 1.023 120.801 119.800 -0.036 0.000 2.030 35 Q HA -0.220 4.119 4.340 -0.001 0.000 0.204 35 Q C 1.256 177.202 176.000 -0.090 0.000 0.986 35 Q CA 1.836 57.603 55.803 -0.059 0.000 0.843 35 Q CB -0.189 28.529 28.738 -0.033 0.000 0.904 35 Q HN 0.384 nan 8.270 nan 0.000 0.420 36 D N 0.063 120.422 120.400 -0.068 0.000 2.144 36 D HA -0.147 4.493 4.640 -0.001 0.000 0.199 36 D C 1.690 177.939 176.300 -0.084 0.000 0.984 36 D CA 1.346 55.303 54.000 -0.073 0.000 0.834 36 D CB -0.322 40.450 40.800 -0.047 0.000 0.955 36 D HN 0.424 nan 8.370 nan 0.000 0.465 37 A N 0.544 123.314 122.820 -0.083 0.000 1.933 37 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 37 A C 2.508 179.997 177.584 -0.158 0.000 1.175 37 A CA 1.183 53.164 52.037 -0.094 0.000 0.628 37 A CB -0.668 18.288 19.000 -0.074 0.000 0.814 37 A HN 0.143 nan 8.150 nan 0.000 0.444 38 V N -0.140 119.636 119.914 -0.231 0.000 2.229 38 V HA -0.255 3.864 4.120 -0.001 0.000 0.243 38 V C 2.611 178.556 176.094 -0.249 0.000 1.042 38 V CA 2.216 64.295 62.300 -0.368 0.000 1.000 38 V CB -0.838 30.691 31.823 -0.489 0.000 0.637 38 V HN 0.516 nan 8.190 nan 0.000 0.446 39 R N -0.312 120.075 120.500 -0.188 0.000 2.091 39 R HA -0.225 4.115 4.340 -0.001 0.000 0.238 39 R C 2.482 178.739 176.300 -0.071 0.000 1.136 39 R CA 1.731 57.751 56.100 -0.134 0.000 0.959 39 R CB -0.478 29.706 30.300 -0.192 0.000 0.856 39 R HN 0.525 nan 8.270 nan 0.000 0.437 40 Q N 0.866 120.622 119.800 -0.074 0.000 2.135 40 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 40 Q C 1.901 177.888 176.000 -0.023 0.000 0.981 40 Q CA 1.553 57.335 55.803 -0.035 0.000 0.856 40 Q CB 0.033 28.748 28.738 -0.038 0.000 0.902 40 Q HN 0.235 nan 8.270 nan 0.000 0.425 41 V N 0.783 120.663 119.914 -0.057 0.000 2.591 41 V HA -0.147 3.972 4.120 -0.001 0.000 0.249 41 V C 2.340 178.420 176.094 -0.023 0.000 1.053 41 V CA 1.373 63.646 62.300 -0.045 0.000 1.068 41 V CB -0.591 31.185 31.823 -0.080 0.000 0.689 41 V HN 0.436 nan 8.190 nan 0.000 0.462 42 A N 0.130 122.914 122.820 -0.060 0.000 1.854 42 A HA 0.003 4.322 4.320 -0.001 0.000 0.214 42 A C 2.386 180.083 177.584 0.188 0.000 1.192 42 A CA 1.553 53.556 52.037 -0.056 0.000 0.611 42 A CB -0.885 17.943 19.000 -0.286 0.000 0.832 42 A HN 0.537 nan 8.150 nan 0.000 0.442 43 A N -0.231 122.700 122.820 0.185 0.000 2.139 43 A HA 0.140 4.460 4.320 -0.001 0.000 0.221 43 A C 2.272 179.939 177.584 0.139 0.000 1.159 43 A CA 1.927 54.088 52.037 0.207 0.000 0.662 43 A CB -0.752 18.371 19.000 0.206 0.000 0.796 43 A HN 1.018 nan 8.150 nan 0.000 0.463 44 A N -1.146 121.741 122.820 0.111 0.000 1.968 44 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 44 A C 2.135 179.776 177.584 0.095 0.000 1.169 44 A CA 1.324 53.408 52.037 0.080 0.000 0.638 44 A CB -0.265 18.767 19.000 0.053 0.000 0.812 44 A HN 0.521 nan 8.150 nan 0.000 0.446 45 Q N -1.100 118.795 119.800 0.159 0.000 1.946 45 Q HA 0.073 4.412 4.340 -0.001 0.000 0.199 45 Q C 1.466 177.520 176.000 0.091 0.000 0.979 45 Q CA 1.753 57.660 55.803 0.174 0.000 0.834 45 Q CB -0.489 28.469 28.738 0.367 0.000 0.899 45 Q HN 0.777 nan 8.270 nan 0.000 0.431 46 G N -1.060 107.794 108.800 0.090 0.000 4.755 46 G HA2 0.033 3.992 3.960 -0.001 0.000 0.220 46 G HA3 0.033 3.992 3.960 -0.001 0.000 0.220 46 G C -0.707 174.072 174.900 -0.202 0.000 0.675 46 G CA -0.661 44.389 45.100 -0.083 0.000 1.040 46 G HN 0.095 nan 8.290 nan 0.000 0.727 47 F N 3.259 123.170 119.950 -0.065 0.000 2.651 47 F HA 0.240 4.766 4.527 -0.001 0.000 0.347 47 F C 1.874 177.501 175.800 -0.288 0.000 1.284 47 F CA 0.197 58.112 58.000 -0.141 0.000 1.175 47 F CB 0.470 39.425 39.000 -0.076 0.000 1.542 47 F HN 0.465 nan 8.300 nan 0.000 0.661 48 E N 0.254 120.340 120.200 -0.189 0.000 2.016 48 E HA -0.076 4.273 4.350 -0.001 0.000 0.190 48 E C 0.096 176.483 176.600 -0.354 0.000 0.985 48 E CA 0.530 56.808 56.400 -0.203 0.000 0.802 48 E CB -0.174 29.458 29.700 -0.113 0.000 0.762 48 E HN 0.253 nan 8.360 nan 0.000 0.448 49 E N 1.372 121.388 120.200 -0.307 0.000 2.354 49 E HA 0.181 4.530 4.350 -0.001 0.000 0.269 49 E C -0.373 175.985 176.600 -0.402 0.000 1.036 49 E CA 0.149 56.371 56.400 -0.297 0.000 0.876 49 E CB 0.726 30.265 29.700 -0.268 0.000 1.009 49 E HN 0.328 nan 8.360 nan 0.000 0.416 50 H N 1.327 120.361 119.070 -0.061 0.000 2.806 50 H HA 0.454 5.009 4.556 -0.001 0.000 0.367 50 H C -0.461 174.928 175.328 0.101 0.000 1.136 50 H CA -0.365 55.692 56.048 0.014 0.000 1.178 50 H CB 1.417 31.214 29.762 0.058 0.000 1.718 50 H HN 0.532 nan 8.280 nan 0.000 0.540 51 H N 0.182 119.365 119.070 0.188 0.000 2.980 51 H HA 0.456 5.011 4.556 -0.001 0.000 0.367 51 H C -0.574 174.827 175.328 0.123 0.000 1.206 51 H CA -0.938 55.189 56.048 0.133 0.000 1.126 51 H CB 2.819 32.646 29.762 0.108 0.000 1.838 51 H HN 0.660 nan 8.280 nan 0.000 0.552 52 T N -0.194 114.497 114.554 0.227 0.000 3.032 52 T HA 0.474 4.823 4.350 -0.001 0.000 0.312 52 T C -1.542 173.268 174.700 0.183 0.000 1.078 52 T CA -0.765 61.433 62.100 0.163 0.000 1.028 52 T CB 1.174 70.098 68.868 0.094 0.000 1.091 52 T HN 0.366 nan 8.240 nan 0.000 0.457 53 F N 2.850 122.810 119.950 0.017 0.000 2.557 53 F HA 0.639 5.166 4.527 -0.001 0.000 0.316 53 F C -0.635 175.164 175.800 -0.002 0.000 1.141 53 F CA -0.513 57.484 58.000 -0.005 0.000 0.922 53 F CB 2.154 41.163 39.000 0.017 0.000 1.194 53 F HN 0.763 nan 8.300 nan 0.000 0.443 54 S N 7.101 122.436 115.700 -0.609 0.000 2.457 54 S HA 0.616 5.085 4.470 -0.001 0.000 0.289 54 S C -0.245 173.989 174.600 -0.609 0.000 1.163 54 S CA -0.753 57.180 58.200 -0.445 0.000 1.078 54 S CB 0.955 63.967 63.200 -0.313 0.000 0.987 54 S HN 0.681 nan 8.310 nan 0.000 0.482 55 I N 0.215 120.673 120.570 -0.187 0.000 2.353 55 I HA 0.726 4.895 4.170 -0.001 0.000 0.293 55 I C -0.941 175.255 176.117 0.132 0.000 0.992 55 I CA -0.351 61.036 61.300 0.146 0.000 1.268 55 I CB 0.964 39.198 38.000 0.391 0.000 1.387 55 I HN 0.586 nan 8.210 nan 0.000 0.478 56 D N 4.237 124.770 120.400 0.222 0.000 2.766 56 D HA 0.176 4.816 4.640 -0.001 0.000 0.244 56 D C -3.156 173.337 176.300 0.321 0.000 1.198 56 D CA -1.069 53.044 54.000 0.188 0.000 0.739 56 D CB 1.099 41.901 40.800 0.003 0.000 1.379 56 D HN 0.214 nan 8.370 nan 0.000 0.437 57 P HA 0.109 nan 4.420 nan 0.000 0.262 57 P C 0.296 177.680 177.300 0.139 0.000 1.199 57 P CA 0.768 64.083 63.100 0.359 0.000 0.763 57 P CB 0.202 32.029 31.700 0.210 0.000 0.790 58 N N 0.099 118.837 118.700 0.064 0.000 2.986 58 N HA -0.097 4.642 4.740 -0.001 0.000 0.171 58 N C -0.410 174.871 175.510 -0.382 0.000 1.260 58 N CA 0.942 53.912 53.050 -0.133 0.000 1.095 58 N CB -1.493 36.961 38.487 -0.056 0.000 0.990 58 N HN 0.316 nan 8.380 nan 0.000 0.572 59 T N 2.631 116.805 114.554 -0.632 0.000 3.766 59 T HA 0.287 4.637 4.350 -0.001 0.000 0.327 59 T C -0.774 173.491 174.700 -0.726 0.000 1.595 59 T CA -0.144 61.598 62.100 -0.597 0.000 1.204 59 T CB -0.142 68.422 68.868 -0.506 0.000 1.245 59 T HN 0.102 nan 8.240 nan 0.000 0.875 60 D N 0.410 120.514 120.400 -0.492 0.000 3.357 60 D HA -0.153 4.486 4.640 -0.001 0.000 0.238 60 D C 0.172 176.476 176.300 0.006 0.000 1.126 60 D CA 0.487 54.370 54.000 -0.196 0.000 0.984 60 D CB -1.163 39.616 40.800 -0.034 0.000 0.925 60 D HN 0.720 nan 8.370 nan 0.000 0.414 61 W N 0.824 122.244 121.300 0.201 0.000 2.444 61 W HA -0.042 4.618 4.660 -0.001 0.000 0.308 61 W C 2.240 178.849 176.519 0.149 0.000 1.183 61 W CA -0.062 57.409 57.345 0.210 0.000 1.340 61 W CB -0.237 29.288 29.460 0.109 0.000 1.138 61 W HN 0.207 nan 8.180 nan 0.000 0.510 62 N N 0.619 119.517 118.700 0.331 0.000 2.348 62 N HA -0.135 4.605 4.740 -0.001 0.000 0.185 62 N C 1.522 177.137 175.510 0.175 0.000 1.019 62 N CA 1.557 54.725 53.050 0.196 0.000 0.880 62 N CB -0.671 37.884 38.487 0.114 0.000 0.965 62 N HN 0.147 nan 8.380 nan 0.000 0.437 63 A N 1.240 124.152 122.820 0.154 0.000 1.930 63 A HA 0.034 4.354 4.320 -0.001 0.000 0.215 63 A C 2.221 179.730 177.584 -0.125 0.000 1.176 63 A CA 0.308 52.382 52.037 0.062 0.000 0.632 63 A CB -0.368 18.693 19.000 0.103 0.000 0.819 63 A HN 0.260 nan 8.150 nan 0.000 0.445 64 I N -1.736 118.657 120.570 -0.296 0.000 2.142 64 I HA -0.215 3.954 4.170 -0.001 0.000 0.240 64 I C 2.274 178.197 176.117 -0.324 0.000 1.078 64 I CA 1.900 62.582 61.300 -1.030 0.000 1.343 64 I CB -0.248 37.025 38.000 -1.213 0.000 1.046 64 I HN 0.395 nan 8.210 nan 0.000 0.405 65 F N 1.859 121.724 119.950 -0.142 0.000 2.065 65 F HA -0.339 4.187 4.527 -0.001 0.000 0.298 65 F C 2.866 178.629 175.800 -0.060 0.000 1.112 65 F CA 2.442 60.406 58.000 -0.060 0.000 1.212 65 F CB -0.422 38.581 39.000 0.005 0.000 0.975 65 F HN 0.281 nan 8.300 nan 0.000 0.476 66 S N 0.154 115.971 115.700 0.194 0.000 2.406 66 S HA -0.154 4.315 4.470 -0.001 0.000 0.228 66 S C 2.026 176.615 174.600 -0.019 0.000 1.020 66 S CA 1.160 59.421 58.200 0.103 0.000 0.965 66 S CB -1.116 62.169 63.200 0.141 0.000 0.798 66 S HN 0.480 nan 8.310 nan 0.000 0.488 67 L N 0.514 121.698 121.223 -0.065 0.000 2.353 67 L HA -0.047 4.292 4.340 -0.001 0.000 0.220 67 L C 1.472 178.316 176.870 -0.045 0.000 1.133 67 L CA 0.671 55.475 54.840 -0.060 0.000 0.798 67 L CB -0.447 41.541 42.059 -0.119 0.000 0.922 67 L HN 0.550 nan 8.230 nan 0.000 0.445 68 C N -2.766 116.473 119.300 -0.101 0.000 3.336 68 C HA 0.130 4.590 4.460 -0.001 0.000 0.291 68 C C 2.210 177.133 174.990 -0.111 0.000 1.363 68 C CA -0.620 58.349 59.018 -0.081 0.000 1.737 68 C CB 0.069 27.747 27.740 -0.104 0.000 2.274 68 C HN 0.389 nan 8.230 nan 0.000 0.663 69 Q N 2.446 122.151 119.800 -0.157 0.000 2.297 69 Q HA 0.240 4.579 4.340 -0.001 0.000 0.204 69 Q C 0.915 176.878 176.000 -0.061 0.000 0.962 69 Q CA 0.846 56.554 55.803 -0.159 0.000 0.879 69 Q CB -0.147 28.501 28.738 -0.151 0.000 0.947 69 Q HN 0.660 nan 8.270 nan 0.000 0.462 70 A N 0.563 123.366 122.820 -0.029 0.000 2.331 70 A HA 0.335 4.654 4.320 -0.001 0.000 0.283 70 A C 0.358 177.948 177.584 0.010 0.000 1.142 70 A CA -0.510 51.526 52.037 -0.002 0.000 0.812 70 A CB 0.302 19.311 19.000 0.015 0.000 1.074 70 A HN 0.481 nan 8.150 nan 0.000 0.497 71 M N 1.532 121.132 119.600 -0.001 0.000 2.165 71 M HA 0.160 4.639 4.480 -0.001 0.000 0.186 71 M C 0.702 177.025 176.300 0.038 0.000 0.956 71 M CA 1.101 56.401 55.300 -0.001 0.000 1.612 71 M CB 0.332 32.888 32.600 -0.073 0.000 0.986 71 M HN 0.863 nan 8.290 nan 0.000 0.783 72 S N 1.093 116.804 115.700 0.017 0.000 2.383 72 S HA 0.247 4.716 4.470 -0.001 0.000 0.196 72 S C 0.105 174.708 174.600 0.005 0.000 1.364 72 S CA -0.762 57.455 58.200 0.028 0.000 1.212 72 S CB 0.380 63.610 63.200 0.051 0.000 1.171 72 S HN 0.549 nan 8.310 nan 0.000 0.456 73 L N 4.135 125.374 121.223 0.027 0.000 1.932 73 L HA 0.269 4.608 4.340 -0.001 0.000 0.217 73 L C 1.380 178.294 176.870 0.074 0.000 1.077 73 L CA 2.134 56.999 54.840 0.042 0.000 0.765 73 L CB -1.032 41.063 42.059 0.059 0.000 0.888 73 L HN 0.787 nan 8.230 nan 0.000 0.433 74 F N 0.758 120.693 119.950 -0.026 0.000 2.701 74 F HA 0.478 5.004 4.527 -0.001 0.000 0.295 74 F C 1.161 176.935 175.800 -0.042 0.000 1.165 74 F CA 0.026 58.007 58.000 -0.031 0.000 1.399 74 F CB -0.695 38.288 39.000 -0.029 0.000 0.996 74 F HN 0.450 nan 8.300 nan 0.000 0.513 75 A N 1.067 123.793 122.820 -0.157 0.000 2.869 75 A HA -0.243 4.077 4.320 -0.001 0.000 0.280 75 A C 0.916 178.374 177.584 -0.211 0.000 1.458 75 A CA 0.768 52.675 52.037 -0.216 0.000 0.776 75 A CB -2.640 16.162 19.000 -0.332 0.000 1.028 75 A HN 1.032 nan 8.150 nan 0.000 0.547 76 S N 0.036 115.692 115.700 -0.073 0.000 2.430 76 S HA 0.525 4.994 4.470 -0.001 0.000 0.282 76 S C 0.295 174.814 174.600 -0.135 0.000 1.186 76 S CA -0.150 58.005 58.200 -0.075 0.000 1.060 76 S CB 0.297 63.502 63.200 0.008 0.000 0.966 76 S HN 0.686 nan 8.310 nan 0.000 0.501 77 R N 3.124 123.474 120.500 -0.250 0.000 2.410 77 R HA 0.474 4.814 4.340 -0.001 0.000 0.288 77 R C -0.276 175.925 176.300 -0.164 0.000 1.051 77 R CA -0.598 55.337 56.100 -0.275 0.000 1.021 77 R CB 0.474 30.335 30.300 -0.733 0.000 1.032 77 R HN 0.699 nan 8.270 nan 0.000 0.481 78 Q N 0.608 120.379 119.800 -0.048 0.000 2.397 78 Q HA 0.335 4.674 4.340 -0.001 0.000 0.275 78 Q C -0.964 175.078 176.000 0.071 0.000 1.090 78 Q CA -0.929 54.816 55.803 -0.098 0.000 0.809 78 Q CB 2.425 30.976 28.738 -0.313 0.000 1.362 78 Q HN 0.430 nan 8.270 nan 0.000 0.431 79 T N 1.914 116.544 114.554 0.125 0.000 2.817 79 T HA 0.338 4.687 4.350 -0.001 0.000 0.293 79 T C -0.947 173.854 174.700 0.167 0.000 0.964 79 T CA -0.307 61.915 62.100 0.203 0.000 1.085 79 T CB 0.247 69.359 68.868 0.406 0.000 0.921 79 T HN 0.247 nan 8.240 nan 0.000 0.502 80 L N 5.491 126.792 121.223 0.131 0.000 2.287 80 L HA 0.625 4.964 4.340 -0.001 0.000 0.287 80 L C -1.019 175.929 176.870 0.131 0.000 1.022 80 L CA -0.783 54.149 54.840 0.153 0.000 0.814 80 L CB 1.129 43.262 42.059 0.122 0.000 1.217 80 L HN 0.506 nan 8.230 nan 0.000 0.420 81 L N 6.080 127.392 121.223 0.148 0.000 2.318 81 L HA 0.535 4.874 4.340 -0.001 0.000 0.277 81 L C -1.382 175.563 176.870 0.126 0.000 1.008 81 L CA -0.267 54.642 54.840 0.114 0.000 0.846 81 L CB 1.114 43.226 42.059 0.088 0.000 1.220 81 L HN 0.460 nan 8.230 nan 0.000 0.423 82 L N 5.992 127.282 121.223 0.112 0.000 2.281 82 L HA 0.382 4.722 4.340 -0.001 0.000 0.285 82 L C -0.363 176.545 176.870 0.063 0.000 1.074 82 L CA 0.246 55.154 54.840 0.114 0.000 0.817 82 L CB 1.132 43.240 42.059 0.081 0.000 1.168 82 L HN 0.529 nan 8.230 nan 0.000 0.434 83 L N 5.043 126.289 121.223 0.038 0.000 2.259 83 L HA 0.299 4.638 4.340 -0.001 0.000 0.288 83 L C -0.226 176.642 176.870 -0.003 0.000 1.051 83 L CA -0.893 53.952 54.840 0.007 0.000 0.824 83 L CB 0.924 42.969 42.059 -0.024 0.000 1.206 83 L HN 0.334 nan 8.230 nan 0.000 0.429 84 L N 5.944 127.173 121.223 0.009 0.000 2.467 84 L HA 0.292 4.631 4.340 -0.001 0.000 0.270 84 L C -1.782 175.097 176.870 0.016 0.000 1.205 84 L CA -1.184 53.662 54.840 0.009 0.000 0.828 84 L CB -0.156 41.917 42.059 0.024 0.000 1.101 84 L HN 0.303 nan 8.230 nan 0.000 0.479 85 P HA 0.059 nan 4.420 nan 0.000 0.271 85 P C 0.317 177.633 177.300 0.027 0.000 1.233 85 P CA -0.190 62.926 63.100 0.027 0.000 0.789 85 P CB 0.456 32.186 31.700 0.050 0.000 0.951 86 E N 0.503 120.715 120.200 0.020 0.000 2.077 86 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 86 E C 1.311 177.928 176.600 0.029 0.000 0.989 86 E CA 1.148 57.560 56.400 0.021 0.000 0.800 86 E CB -0.288 29.420 29.700 0.014 0.000 0.746 86 E HN 0.417 nan 8.360 nan 0.000 0.452 87 N N -0.021 118.699 118.700 0.033 0.000 2.300 87 N HA 0.000 4.740 4.740 -0.001 0.000 0.179 87 N C 0.791 176.327 175.510 0.044 0.000 1.016 87 N CA 1.188 54.259 53.050 0.036 0.000 0.876 87 N CB 0.664 39.173 38.487 0.036 0.000 0.979 87 N HN 0.205 nan 8.380 nan 0.000 0.432 88 G N 0.552 109.382 108.800 0.050 0.000 2.406 88 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.680 88 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.680 88 G C -3.090 171.851 174.900 0.067 0.000 1.338 88 G CA -1.015 44.124 45.100 0.065 0.000 0.941 88 G HN -0.074 nan 8.290 nan 0.000 0.633 89 P HA 0.194 nan 4.420 nan 0.000 0.267 89 P C -0.078 177.265 177.300 0.072 0.000 1.205 89 P CA -0.019 63.121 63.100 0.067 0.000 0.765 89 P CB 0.657 32.406 31.700 0.081 0.000 0.828 90 N N 2.582 121.310 118.700 0.045 0.000 2.431 90 N HA 0.202 4.941 4.740 -0.001 0.000 0.289 90 N C 1.333 176.861 175.510 0.030 0.000 1.277 90 N CA -0.384 52.689 53.050 0.038 0.000 0.972 90 N CB -0.648 37.857 38.487 0.030 0.000 1.143 90 N HN 0.280 nan 8.380 nan 0.000 0.578 91 A N -0.421 122.412 122.820 0.021 0.000 1.892 91 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 91 A C 2.190 179.768 177.584 -0.009 0.000 1.188 91 A CA 2.750 54.797 52.037 0.015 0.000 0.631 91 A CB -1.594 17.412 19.000 0.009 0.000 0.822 91 A HN 0.868 nan 8.150 nan 0.000 0.447 92 A N -0.316 122.477 122.820 -0.045 0.000 1.873 92 A HA -0.028 4.291 4.320 -0.001 0.000 0.215 92 A C 2.135 179.616 177.584 -0.172 0.000 1.186 92 A CA 1.390 53.360 52.037 -0.111 0.000 0.616 92 A CB -0.604 18.309 19.000 -0.145 0.000 0.823 92 A HN 0.485 nan 8.150 nan 0.000 0.442 93 I N 0.486 120.955 120.570 -0.168 0.000 2.194 93 I HA -0.325 3.844 4.170 -0.001 0.000 0.246 93 I C 1.913 177.942 176.117 -0.147 0.000 1.093 93 I CA 1.280 62.453 61.300 -0.213 0.000 1.355 93 I CB -0.527 37.403 38.000 -0.117 0.000 1.046 93 I HN 0.365 nan 8.210 nan 0.000 0.413 94 N N 0.752 119.442 118.700 -0.017 0.000 2.247 94 N HA -0.227 4.512 4.740 -0.001 0.000 0.189 94 N C 1.597 177.181 175.510 0.124 0.000 1.009 94 N CA 1.462 54.602 53.050 0.151 0.000 0.872 94 N CB -0.219 38.411 38.487 0.239 0.000 0.980 94 N HN 0.583 nan 8.380 nan 0.000 0.436 95 E N 0.707 120.917 120.200 0.018 0.000 2.060 95 E HA -0.047 4.302 4.350 -0.001 0.000 0.189 95 E C 1.900 178.507 176.600 0.012 0.000 0.974 95 E CA 0.427 56.840 56.400 0.022 0.000 0.808 95 E CB -0.051 29.636 29.700 -0.022 0.000 0.768 95 E HN 0.407 nan 8.360 nan 0.000 0.453 96 Q N 0.361 120.109 119.800 -0.087 0.000 2.170 96 Q HA -0.160 4.179 4.340 -0.001 0.000 0.203 96 Q C 2.045 178.041 176.000 -0.007 0.000 0.976 96 Q CA 0.874 56.641 55.803 -0.060 0.000 0.858 96 Q CB 0.019 28.578 28.738 -0.299 0.000 0.907 96 Q HN 0.135 nan 8.270 nan 0.000 0.433 97 L N 0.390 121.556 121.223 -0.095 0.000 2.044 97 L HA -0.146 4.193 4.340 -0.001 0.000 0.205 97 L C 2.078 178.971 176.870 0.038 0.000 1.075 97 L CA 1.329 56.079 54.840 -0.149 0.000 0.747 97 L CB -0.874 40.827 42.059 -0.598 0.000 0.903 97 L HN 0.315 nan 8.230 nan 0.000 0.435 98 L N -0.734 120.570 121.223 0.135 0.000 2.042 98 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 98 L C 2.212 179.153 176.870 0.119 0.000 1.076 98 L CA 2.106 57.058 54.840 0.187 0.000 0.749 98 L CB -0.818 41.351 42.059 0.183 0.000 0.893 98 L HN 0.339 nan 8.230 nan 0.000 0.432 99 T N 0.530 115.156 114.554 0.120 0.000 2.788 99 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 99 T C 2.055 176.711 174.700 -0.073 0.000 1.044 99 T CA 1.193 63.358 62.100 0.109 0.000 1.139 99 T CB -0.101 69.009 68.868 0.405 0.000 0.867 99 T HN 0.298 nan 8.240 nan 0.000 0.454 100 L N 0.378 121.576 121.223 -0.041 0.000 2.109 100 L HA -0.056 4.284 4.340 -0.001 0.000 0.207 100 L C 2.926 179.781 176.870 -0.024 0.000 1.086 100 L CA 1.087 55.879 54.840 -0.079 0.000 0.760 100 L CB -1.032 41.007 42.059 -0.033 0.000 0.910 100 L HN 0.250 nan 8.230 nan 0.000 0.437 101 T N -0.202 114.376 114.554 0.039 0.000 2.897 101 T HA -0.111 4.239 4.350 -0.001 0.000 0.271 101 T C 1.380 176.104 174.700 0.040 0.000 1.084 101 T CA 1.288 63.432 62.100 0.073 0.000 1.123 101 T CB -0.226 68.735 68.868 0.155 0.000 0.865 101 T HN 0.516 nan 8.240 nan 0.000 0.496 102 G N 0.202 109.009 108.800 0.012 0.000 3.383 102 G HA2 0.284 4.244 3.960 -0.001 0.000 0.251 102 G HA3 0.284 4.244 3.960 -0.001 0.000 0.251 102 G C 0.765 175.652 174.900 -0.021 0.000 1.203 102 G CA -0.179 44.922 45.100 0.002 0.000 0.852 102 G HN 0.452 nan 8.290 nan 0.000 0.531 103 L N 0.169 121.382 121.223 -0.017 0.000 2.906 103 L HA 0.546 4.885 4.340 -0.001 0.000 0.255 103 L C 0.680 177.604 176.870 0.089 0.000 1.166 103 L CA -0.304 54.532 54.840 -0.007 0.000 0.977 103 L CB -0.191 41.827 42.059 -0.068 0.000 1.313 103 L HN -0.016 nan 8.230 nan 0.000 0.549 104 L N 0.975 122.249 121.223 0.085 0.000 2.468 104 L HA 0.421 4.760 4.340 -0.001 0.000 0.254 104 L C 0.084 177.086 176.870 0.219 0.000 1.171 104 L CA -0.469 54.427 54.840 0.094 0.000 0.809 104 L CB 0.573 42.656 42.059 0.041 0.000 1.155 104 L HN 0.349 nan 8.230 nan 0.000 0.473 105 H N -1.797 117.285 119.070 0.019 0.000 2.866 105 H HA 0.032 4.588 4.556 -0.001 0.000 0.259 105 H C -0.794 174.561 175.328 0.045 0.000 1.442 105 H CA -0.663 55.396 56.048 0.018 0.000 1.156 105 H CB 0.236 30.001 29.762 0.005 0.000 1.785 105 H HN 0.512 nan 8.280 nan 0.000 0.456 106 D N 0.301 120.774 120.400 0.122 0.000 2.182 106 D HA -0.100 4.539 4.640 -0.001 0.000 0.201 106 D C 0.369 176.702 176.300 0.055 0.000 0.986 106 D CA 1.540 55.584 54.000 0.073 0.000 0.847 106 D CB -0.091 40.766 40.800 0.095 0.000 0.942 106 D HN 0.393 nan 8.370 nan 0.000 0.467 107 D N -0.116 120.250 120.400 -0.057 0.000 2.370 107 D HA 0.155 4.794 4.640 -0.001 0.000 0.230 107 D C 0.080 176.258 176.300 -0.204 0.000 1.143 107 D CA -0.019 53.927 54.000 -0.090 0.000 0.834 107 D CB 0.360 41.143 40.800 -0.029 0.000 0.944 107 D HN 0.154 nan 8.370 nan 0.000 0.504 108 L N 1.291 122.313 121.223 -0.335 0.000 2.514 108 L HA 0.301 4.640 4.340 -0.001 0.000 0.257 108 L C -1.096 175.741 176.870 -0.054 0.000 1.101 108 L CA -0.424 54.302 54.840 -0.191 0.000 0.911 108 L CB 1.232 43.056 42.059 -0.392 0.000 1.162 108 L HN -0.160 nan 8.230 nan 0.000 0.477 109 L N 3.970 125.216 121.223 0.038 0.000 2.360 109 L HA 0.261 4.601 4.340 -0.001 0.000 0.276 109 L C -0.505 176.368 176.870 0.005 0.000 1.121 109 L CA -0.257 54.550 54.840 -0.054 0.000 0.845 109 L CB 1.300 43.187 42.059 -0.288 0.000 1.143 109 L HN 0.507 nan 8.230 nan 0.000 0.452 110 L N 6.719 127.961 121.223 0.032 0.000 2.325 110 L HA 0.607 4.947 4.340 -0.001 0.000 0.278 110 L C -0.799 176.130 176.870 0.099 0.000 1.023 110 L CA 0.042 54.919 54.840 0.061 0.000 0.811 110 L CB 1.439 43.532 42.059 0.057 0.000 1.249 110 L HN 0.419 nan 8.230 nan 0.000 0.431 111 I N 5.479 126.110 120.570 0.101 0.000 2.512 111 I HA 0.420 4.589 4.170 -0.001 0.000 0.287 111 I C -1.084 175.097 176.117 0.107 0.000 1.069 111 I CA -0.747 60.624 61.300 0.119 0.000 1.056 111 I CB 2.061 40.109 38.000 0.081 0.000 1.229 111 I HN 0.282 nan 8.210 nan 0.000 0.429 112 V N 6.205 126.194 119.914 0.124 0.000 2.581 112 V HA 0.662 4.781 4.120 -0.001 0.000 0.303 112 V C -0.329 175.834 176.094 0.115 0.000 1.041 112 V CA -0.640 61.725 62.300 0.108 0.000 0.907 112 V CB 2.246 34.148 31.823 0.133 0.000 0.994 112 V HN 0.878 nan 8.190 nan 0.000 0.442 113 R N 2.391 122.943 120.500 0.087 0.000 2.548 113 R HA 0.838 5.178 4.340 -0.001 0.000 0.280 113 R C -0.541 175.801 176.300 0.070 0.000 1.061 113 R CA -0.121 56.029 56.100 0.084 0.000 0.915 113 R CB 2.062 32.400 30.300 0.064 0.000 1.210 113 R HN 1.015 nan 8.270 nan 0.000 0.442 114 G N 1.625 110.474 108.800 0.081 0.000 2.489 114 G HA2 0.228 4.187 3.960 -0.001 0.000 0.305 114 G HA3 0.228 4.187 3.960 -0.001 0.000 0.305 114 G C -1.485 173.459 174.900 0.072 0.000 1.311 114 G CA -0.860 44.281 45.100 0.069 0.000 0.813 114 G HN 0.750 nan 8.290 nan 0.000 0.480 115 N N -0.041 118.696 118.700 0.062 0.000 2.322 115 N HA 0.356 5.095 4.740 -0.001 0.000 0.270 115 N C 0.295 175.847 175.510 0.069 0.000 1.286 115 N CA -0.466 52.617 53.050 0.056 0.000 0.948 115 N CB 0.198 38.709 38.487 0.040 0.000 1.164 115 N HN 0.854 nan 8.380 nan 0.000 0.551 116 K N -0.141 120.291 120.400 0.053 0.000 2.448 116 K HA 0.128 4.448 4.320 -0.001 0.000 0.278 116 K C -0.685 175.940 176.600 0.043 0.000 1.009 116 K CA -0.174 56.143 56.287 0.050 0.000 0.995 116 K CB -0.002 32.519 32.500 0.035 0.000 0.917 116 K HN 0.458 nan 8.250 nan 0.000 0.481 117 L N 2.636 123.879 121.223 0.033 0.000 2.399 117 L HA 0.203 4.542 4.340 -0.001 0.000 0.266 117 L C 0.603 177.444 176.870 -0.048 0.000 1.114 117 L CA -0.891 53.953 54.840 0.007 0.000 0.804 117 L CB 1.475 43.518 42.059 -0.027 0.000 1.146 117 L HN 0.902 nan 8.230 nan 0.000 0.451 118 S N 1.388 117.062 115.700 -0.042 0.000 2.592 118 S HA 0.135 4.604 4.470 -0.001 0.000 0.271 118 S C 1.069 175.605 174.600 -0.108 0.000 1.326 118 S CA -0.806 57.362 58.200 -0.053 0.000 1.024 118 S CB 1.144 64.329 63.200 -0.026 0.000 0.921 118 S HN 0.697 nan 8.310 nan 0.000 0.527 119 K N 1.846 122.188 120.400 -0.096 0.000 2.293 119 K HA -0.170 4.149 4.320 -0.001 0.000 0.204 119 K C 1.784 178.304 176.600 -0.134 0.000 1.045 119 K CA 1.704 57.917 56.287 -0.123 0.000 0.933 119 K CB -1.579 30.875 32.500 -0.077 0.000 0.736 119 K HN 0.691 nan 8.250 nan 0.000 0.463 120 A N 1.955 124.717 122.820 -0.097 0.000 1.843 120 A HA -0.110 4.210 4.320 -0.001 0.000 0.213 120 A C 2.234 179.758 177.584 -0.100 0.000 1.202 120 A CA 0.909 52.899 52.037 -0.078 0.000 0.607 120 A CB -0.505 18.471 19.000 -0.039 0.000 0.847 120 A HN 0.409 nan 8.150 nan 0.000 0.445 121 Q N -0.157 119.593 119.800 -0.083 0.000 2.376 121 Q HA -0.194 4.145 4.340 -0.001 0.000 0.211 121 Q C 1.355 177.212 176.000 -0.237 0.000 0.986 121 Q CA 1.405 57.175 55.803 -0.054 0.000 0.886 121 Q CB -0.169 28.583 28.738 0.023 0.000 0.927 121 Q HN 0.725 nan 8.270 nan 0.000 0.457 122 E N -0.121 119.827 120.200 -0.421 0.000 2.481 122 E HA -0.029 4.320 4.350 -0.001 0.000 0.195 122 E C 0.997 177.269 176.600 -0.547 0.000 1.047 122 E CA -0.062 55.807 56.400 -0.885 0.000 0.867 122 E CB 0.284 29.441 29.700 -0.904 0.000 0.858 122 E HN 0.350 nan 8.360 nan 0.000 0.513 123 N N 0.867 119.409 118.700 -0.262 0.000 2.409 123 N HA 0.023 4.762 4.740 -0.001 0.000 0.174 123 N C 0.343 175.800 175.510 -0.089 0.000 1.037 123 N CA 0.216 53.192 53.050 -0.124 0.000 0.898 123 N CB 0.084 38.523 38.487 -0.080 0.000 1.010 123 N HN -0.003 nan 8.380 nan 0.000 0.445 124 A N 1.288 124.038 122.820 -0.117 0.000 2.583 124 A HA 0.212 4.531 4.320 -0.001 0.000 0.249 124 A C 1.676 179.216 177.584 -0.074 0.000 1.035 124 A CA 0.591 52.594 52.037 -0.058 0.000 0.777 124 A CB -0.137 18.880 19.000 0.027 0.000 0.942 124 A HN 0.358 nan 8.150 nan 0.000 0.516 125 A N 4.597 127.438 122.820 0.034 0.000 1.942 125 A HA -0.295 4.024 4.320 -0.001 0.000 0.227 125 A C 1.983 179.616 177.584 0.082 0.000 1.445 125 A CA 2.525 54.599 52.037 0.061 0.000 0.704 125 A CB -1.401 17.660 19.000 0.101 0.000 0.841 125 A HN 1.583 nan 8.150 nan 0.000 0.495 126 W N -1.428 119.920 121.300 0.081 0.000 2.355 126 W HA -0.191 4.469 4.660 -0.001 0.000 0.309 126 W C 1.989 178.563 176.519 0.092 0.000 1.206 126 W CA 1.305 58.696 57.345 0.077 0.000 1.284 126 W CB -1.345 28.165 29.460 0.082 0.000 1.145 126 W HN 0.349 nan 8.180 nan 0.000 0.502 127 F N 3.749 122.958 119.950 -1.234 0.000 2.102 127 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 127 F C 2.879 178.383 175.800 -0.494 0.000 1.105 127 F CA 3.663 60.930 58.000 -1.222 0.000 1.239 127 F CB -0.645 37.543 39.000 -1.354 0.000 0.991 127 F HN -0.070 nan 8.300 nan 0.000 0.474 128 T N -1.513 112.947 114.554 -0.157 0.000 3.007 128 T HA 0.004 4.354 4.350 -0.001 0.000 0.270 128 T C 2.009 176.625 174.700 -0.140 0.000 1.107 128 T CA 0.710 62.746 62.100 -0.107 0.000 1.118 128 T CB -0.837 68.020 68.868 -0.017 0.000 0.889 128 T HN 0.292 nan 8.240 nan 0.000 0.506 129 A N 1.776 124.526 122.820 -0.117 0.000 1.929 129 A HA 0.255 4.574 4.320 -0.001 0.000 0.216 129 A C 2.243 179.764 177.584 -0.104 0.000 1.176 129 A CA 0.979 52.977 52.037 -0.065 0.000 0.628 129 A CB -0.650 18.356 19.000 0.011 0.000 0.816 129 A HN 0.552 nan 8.150 nan 0.000 0.444 130 L N -0.787 120.332 121.223 -0.174 0.000 2.418 130 L HA 0.101 4.440 4.340 -0.001 0.000 0.218 130 L C 2.499 179.206 176.870 -0.272 0.000 1.125 130 L CA 0.496 55.220 54.840 -0.193 0.000 0.835 130 L CB -0.354 41.595 42.059 -0.184 0.000 0.953 130 L HN 0.324 nan 8.230 nan 0.000 0.454 131 A N 0.482 123.095 122.820 -0.346 0.000 2.298 131 A HA -0.226 4.094 4.320 -0.001 0.000 0.215 131 A C 1.915 179.385 177.584 -0.189 0.000 1.193 131 A CA 1.906 53.752 52.037 -0.317 0.000 0.697 131 A CB -0.543 18.298 19.000 -0.266 0.000 0.774 131 A HN 0.523 nan 8.150 nan 0.000 0.492 132 N N -1.883 116.724 118.700 -0.154 0.000 2.218 132 N HA 0.092 4.831 4.740 -0.001 0.000 0.224 132 N C 1.445 176.889 175.510 -0.110 0.000 1.248 132 N CA 0.274 53.258 53.050 -0.111 0.000 0.875 132 N CB 0.090 38.530 38.487 -0.080 0.000 1.165 132 N HN 0.415 nan 8.380 nan 0.000 0.485 133 R N 0.138 120.564 120.500 -0.124 0.000 2.128 133 R HA 0.177 4.516 4.340 -0.001 0.000 0.211 133 R C 0.683 176.881 176.300 -0.171 0.000 1.067 133 R CA 0.537 56.566 56.100 -0.118 0.000 1.010 133 R CB 0.175 30.419 30.300 -0.093 0.000 0.922 133 R HN 0.220 nan 8.270 nan 0.000 0.457 134 S N -0.626 114.946 115.700 -0.212 0.000 2.713 134 S HA 0.438 4.907 4.470 -0.001 0.000 0.277 134 S C -0.050 174.367 174.600 -0.305 0.000 1.168 134 S CA -0.801 57.225 58.200 -0.290 0.000 0.994 134 S CB 1.907 64.952 63.200 -0.259 0.000 1.054 134 S HN -0.111 nan 8.310 nan 0.000 0.555 135 V N 1.363 121.044 119.914 -0.388 0.000 2.588 135 V HA 0.496 4.615 4.120 -0.001 0.000 0.304 135 V C -0.625 175.387 176.094 -0.135 0.000 1.042 135 V CA -0.628 61.507 62.300 -0.276 0.000 0.877 135 V CB 1.598 33.203 31.823 -0.362 0.000 0.996 135 V HN 0.951 nan 8.190 nan 0.000 0.425 136 Q N 3.258 123.024 119.800 -0.057 0.000 2.333 136 Q HA 0.636 4.976 4.340 -0.001 0.000 0.265 136 Q C -1.742 174.281 176.000 0.039 0.000 0.989 136 Q CA -0.453 55.361 55.803 0.018 0.000 0.842 136 Q CB 2.048 30.808 28.738 0.036 0.000 1.262 136 Q HN 0.594 nan 8.270 nan 0.000 0.451 137 V N 3.838 123.803 119.914 0.084 0.000 2.328 137 V HA 0.240 4.359 4.120 -0.001 0.000 0.278 137 V C -0.085 176.059 176.094 0.083 0.000 1.021 137 V CA -0.586 61.763 62.300 0.082 0.000 0.838 137 V CB 1.508 33.400 31.823 0.115 0.000 0.999 137 V HN 0.798 nan 8.190 nan 0.000 0.447 138 T N 4.564 119.156 114.554 0.065 0.000 2.848 138 T HA 0.112 4.461 4.350 -0.001 0.000 0.283 138 T C 0.163 174.942 174.700 0.132 0.000 0.919 138 T CA -0.075 62.080 62.100 0.092 0.000 1.071 138 T CB -0.387 68.528 68.868 0.078 0.000 0.912 138 T HN 0.730 nan 8.240 nan 0.000 0.570 139 C N 5.866 125.225 119.300 0.097 0.000 2.200 139 C HA 0.479 4.938 4.460 -0.001 0.000 0.328 139 C C 0.374 175.392 174.990 0.047 0.000 1.148 139 C CA -0.926 58.138 59.018 0.077 0.000 1.624 139 C CB -1.078 26.701 27.740 0.064 0.000 2.167 139 C HN 0.679 nan 8.230 nan 0.000 0.484 140 Q N 1.183 121.002 119.800 0.031 0.000 2.389 140 Q HA 0.425 4.764 4.340 -0.001 0.000 0.277 140 Q C -0.458 175.495 176.000 -0.079 0.000 1.082 140 Q CA -0.216 55.582 55.803 -0.008 0.000 0.810 140 Q CB 2.373 31.122 28.738 0.018 0.000 1.374 140 Q HN 0.617 nan 8.270 nan 0.000 0.422 141 T N 2.541 117.021 114.554 -0.123 0.000 2.901 141 T HA 0.267 4.616 4.350 -0.001 0.000 0.301 141 T C -2.042 172.527 174.700 -0.219 0.000 1.012 141 T CA -0.773 61.193 62.100 -0.223 0.000 1.135 141 T CB 0.031 68.779 68.868 -0.199 0.000 0.936 141 T HN 0.176 nan 8.240 nan 0.000 0.539 142 P HA 0.113 nan 4.420 nan 0.000 0.264 142 P C -0.097 177.110 177.300 -0.155 0.000 1.183 142 P CA -0.054 62.910 63.100 -0.226 0.000 0.763 142 P CB 0.405 31.936 31.700 -0.282 0.000 0.807 143 E N 1.529 121.662 120.200 -0.112 0.000 2.409 143 E HA 0.018 4.367 4.350 -0.001 0.000 0.257 143 E C 1.125 177.671 176.600 -0.091 0.000 1.150 143 E CA -0.175 56.169 56.400 -0.095 0.000 0.942 143 E CB 0.069 29.727 29.700 -0.070 0.000 0.979 143 E HN 0.348 nan 8.360 nan 0.000 0.447 144 Q N 0.532 120.276 119.800 -0.095 0.000 2.242 144 Q HA -0.308 4.031 4.340 -0.001 0.000 0.211 144 Q C 1.817 177.771 176.000 -0.075 0.000 0.992 144 Q CA 2.027 57.770 55.803 -0.099 0.000 0.889 144 Q CB -0.354 28.327 28.738 -0.096 0.000 0.913 144 Q HN 0.677 nan 8.270 nan 0.000 0.422 145 A N 0.180 122.969 122.820 -0.051 0.000 1.930 145 A HA -0.102 4.217 4.320 -0.001 0.000 0.215 145 A C 1.799 179.371 177.584 -0.020 0.000 1.176 145 A CA 0.825 52.844 52.037 -0.031 0.000 0.632 145 A CB 0.148 19.136 19.000 -0.021 0.000 0.819 145 A HN 0.155 nan 8.150 nan 0.000 0.445 146 Q N -0.919 118.867 119.800 -0.023 0.000 2.319 146 Q HA 0.166 4.505 4.340 -0.001 0.000 0.202 146 Q C 1.608 177.632 176.000 0.039 0.000 0.896 146 Q CA 0.062 55.868 55.803 0.006 0.000 0.942 146 Q CB -0.041 28.694 28.738 -0.005 0.000 1.083 146 Q HN 0.552 nan 8.270 nan 0.000 0.510 147 L N 1.833 123.053 121.223 -0.005 0.000 2.017 147 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 147 L C -0.973 175.959 176.870 0.104 0.000 1.073 147 L CA 2.038 56.883 54.840 0.009 0.000 0.745 147 L CB -1.254 40.767 42.059 -0.065 0.000 0.894 147 L HN 0.029 nan 8.230 nan 0.000 0.432 148 P HA -0.135 nan 4.420 nan 0.000 0.216 148 P C 1.431 178.782 177.300 0.086 0.000 1.153 148 P CA 1.086 64.222 63.100 0.061 0.000 0.848 148 P CB -0.049 31.662 31.700 0.018 0.000 0.787 149 R N -1.060 119.487 120.500 0.078 0.000 2.105 149 R HA -0.162 4.178 4.340 -0.001 0.000 0.239 149 R C 2.030 178.398 176.300 0.113 0.000 1.135 149 R CA 1.561 57.704 56.100 0.071 0.000 0.967 149 R CB -1.684 28.648 30.300 0.052 0.000 0.861 149 R HN 0.227 nan 8.270 nan 0.000 0.442 150 W N -0.505 120.774 121.300 -0.036 0.000 2.381 150 W HA -0.112 4.547 4.660 -0.002 0.000 0.301 150 W C 1.703 178.206 176.519 -0.025 0.000 1.205 150 W CA 1.401 58.726 57.345 -0.034 0.000 1.285 150 W CB -0.177 29.260 29.460 -0.039 0.000 1.133 150 W HN -0.097 nan 8.180 nan 0.000 0.521 151 V N 1.265 121.327 119.914 0.246 0.000 2.407 151 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 151 V C 2.443 178.489 176.094 -0.079 0.000 1.055 151 V CA 2.067 64.407 62.300 0.067 0.000 1.049 151 V CB -1.584 30.338 31.823 0.165 0.000 0.662 151 V HN 0.326 nan 8.190 nan 0.000 0.455 152 A N -0.235 122.565 122.820 -0.033 0.000 1.930 152 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 152 A C 2.389 179.910 177.584 -0.104 0.000 1.175 152 A CA 1.819 53.825 52.037 -0.051 0.000 0.627 152 A CB -0.580 18.409 19.000 -0.017 0.000 0.815 152 A HN 0.539 nan 8.150 nan 0.000 0.443 153 A N -0.121 122.611 122.820 -0.148 0.000 1.872 153 A HA -0.081 4.238 4.320 -0.001 0.000 0.214 153 A C 2.180 179.602 177.584 -0.269 0.000 1.187 153 A CA 1.919 53.846 52.037 -0.183 0.000 0.614 153 A CB -0.430 18.463 19.000 -0.179 0.000 0.826 153 A HN 0.421 nan 8.150 nan 0.000 0.442 154 R N 0.262 120.484 120.500 -0.463 0.000 2.096 154 R HA -0.011 4.328 4.340 -0.001 0.000 0.235 154 R C 2.063 178.185 176.300 -0.297 0.000 1.127 154 R CA 1.915 57.703 56.100 -0.520 0.000 0.968 154 R CB -0.813 28.904 30.300 -0.971 0.000 0.861 154 R HN 0.401 nan 8.270 nan 0.000 0.440 155 A N 0.273 122.957 122.820 -0.226 0.000 1.897 155 A HA -0.108 4.211 4.320 -0.001 0.000 0.215 155 A C 2.092 179.617 177.584 -0.098 0.000 1.181 155 A CA 1.548 53.509 52.037 -0.127 0.000 0.620 155 A CB -0.475 18.476 19.000 -0.080 0.000 0.821 155 A HN 0.374 nan 8.150 nan 0.000 0.443 156 K N 0.266 120.606 120.400 -0.100 0.000 2.209 156 K HA -0.200 4.119 4.320 -0.001 0.000 0.204 156 K C 2.172 178.729 176.600 -0.072 0.000 1.048 156 K CA 1.607 57.851 56.287 -0.073 0.000 0.940 156 K CB -0.158 32.303 32.500 -0.064 0.000 0.729 156 K HN 0.784 nan 8.250 nan 0.000 0.451 157 Q N -0.198 119.544 119.800 -0.096 0.000 2.378 157 Q HA -0.053 4.286 4.340 -0.001 0.000 0.205 157 Q C 1.335 177.293 176.000 -0.070 0.000 0.954 157 Q CA 0.628 56.382 55.803 -0.082 0.000 0.901 157 Q CB 0.033 28.714 28.738 -0.096 0.000 0.981 157 Q HN 0.303 nan 8.270 nan 0.000 0.483 158 L N 1.307 122.485 121.223 -0.075 0.000 2.627 158 L HA 0.099 4.438 4.340 -0.001 0.000 0.232 158 L C -0.026 176.823 176.870 -0.035 0.000 1.150 158 L CA -0.280 54.527 54.840 -0.055 0.000 0.917 158 L CB -0.273 41.750 42.059 -0.060 0.000 1.104 158 L HN 0.322 nan 8.230 nan 0.000 0.445 159 N N 1.016 119.695 118.700 -0.035 0.000 2.746 159 N HA -0.193 4.546 4.740 -0.001 0.000 0.250 159 N C -1.261 174.242 175.510 -0.013 0.000 1.055 159 N CA 0.453 53.490 53.050 -0.022 0.000 0.699 159 N CB -0.863 37.616 38.487 -0.015 0.000 0.919 159 N HN 0.038 nan 8.380 nan 0.000 0.548 160 L N 1.042 122.254 121.223 -0.019 0.000 2.365 160 L HA 0.422 4.761 4.340 -0.001 0.000 0.273 160 L C 0.379 177.242 176.870 -0.012 0.000 1.000 160 L CA -0.471 54.365 54.840 -0.008 0.000 0.819 160 L CB 1.731 43.786 42.059 -0.007 0.000 1.284 160 L HN 0.138 nan 8.230 nan 0.000 0.418 161 E N 4.310 124.506 120.200 -0.006 0.000 2.026 161 E HA 0.230 4.579 4.350 -0.001 0.000 0.253 161 E C -0.510 176.081 176.600 -0.015 0.000 1.056 161 E CA -0.128 56.264 56.400 -0.013 0.000 0.927 161 E CB 0.656 30.347 29.700 -0.014 0.000 1.172 161 E HN 0.368 nan 8.360 nan 0.000 0.445 162 L N 3.408 124.623 121.223 -0.013 0.000 2.295 162 L HA 0.143 4.482 4.340 -0.001 0.000 0.288 162 L C -0.335 176.530 176.870 -0.008 0.000 1.079 162 L CA -0.654 54.181 54.840 -0.007 0.000 0.830 162 L CB 0.287 42.345 42.059 -0.001 0.000 1.200 162 L HN 0.331 nan 8.230 nan 0.000 0.438 163 D N 2.816 123.207 120.400 -0.015 0.000 2.419 163 D HA -0.073 4.566 4.640 -0.001 0.000 0.236 163 D C 0.821 177.123 176.300 0.003 0.000 1.165 163 D CA 0.221 54.213 54.000 -0.013 0.000 0.882 163 D CB 0.846 41.630 40.800 -0.027 0.000 1.201 163 D HN 0.518 nan 8.370 nan 0.000 0.443 164 D N 0.607 121.010 120.400 0.006 0.000 2.117 164 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 164 D C 1.790 178.109 176.300 0.032 0.000 0.982 164 D CA 1.531 55.542 54.000 0.019 0.000 0.828 164 D CB 0.019 40.829 40.800 0.016 0.000 0.967 164 D HN 0.399 nan 8.370 nan 0.000 0.464 165 A N 1.060 123.895 122.820 0.025 0.000 1.873 165 A HA 0.026 4.346 4.320 -0.001 0.000 0.215 165 A C 2.290 179.902 177.584 0.047 0.000 1.186 165 A CA 1.799 53.858 52.037 0.037 0.000 0.616 165 A CB -1.030 17.981 19.000 0.017 0.000 0.823 165 A HN 0.230 nan 8.150 nan 0.000 0.442 166 A N 0.575 123.411 122.820 0.027 0.000 1.892 166 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 166 A C 2.083 179.705 177.584 0.064 0.000 1.188 166 A CA 2.163 54.219 52.037 0.033 0.000 0.631 166 A CB -0.820 18.183 19.000 0.004 0.000 0.822 166 A HN 0.592 nan 8.150 nan 0.000 0.447 167 N N -0.103 118.631 118.700 0.056 0.000 2.094 167 N HA -0.223 4.516 4.740 -0.001 0.000 0.191 167 N C 1.871 177.433 175.510 0.088 0.000 1.023 167 N CA 2.189 55.280 53.050 0.068 0.000 0.857 167 N CB -0.424 38.091 38.487 0.047 0.000 1.013 167 N HN 0.700 nan 8.380 nan 0.000 0.426 168 Q N -0.287 119.571 119.800 0.096 0.000 2.119 168 Q HA -0.056 4.283 4.340 -0.001 0.000 0.201 168 Q C 2.199 178.329 176.000 0.218 0.000 0.972 168 Q CA 1.256 57.143 55.803 0.141 0.000 0.847 168 Q CB 0.066 28.919 28.738 0.193 0.000 0.903 168 Q HN 0.221 nan 8.270 nan 0.000 0.433 169 V N 1.336 121.354 119.914 0.174 0.000 2.287 169 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 169 V C 2.249 178.441 176.094 0.162 0.000 1.053 169 V CA 1.602 63.999 62.300 0.162 0.000 1.027 169 V CB -0.561 31.318 31.823 0.093 0.000 0.646 169 V HN 0.359 nan 8.190 nan 0.000 0.447 170 L N -0.734 120.588 121.223 0.166 0.000 2.079 170 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 170 L C 2.548 179.573 176.870 0.258 0.000 1.081 170 L CA 1.655 56.641 54.840 0.243 0.000 0.752 170 L CB -0.557 41.646 42.059 0.240 0.000 0.896 170 L HN 0.450 nan 8.230 nan 0.000 0.433 171 C N -1.757 117.634 119.300 0.153 0.000 2.466 171 C HA -0.154 4.305 4.460 -0.001 0.000 0.278 171 C C 2.524 177.506 174.990 -0.013 0.000 1.288 171 C CA 0.009 59.056 59.018 0.049 0.000 1.722 171 C CB -0.898 26.791 27.740 -0.084 0.000 2.017 171 C HN 0.437 nan 8.230 nan 0.000 0.488 172 Y N -0.111 120.226 120.300 0.063 0.000 2.421 172 Y HA 0.017 4.566 4.550 -0.000 0.000 0.292 172 Y C 1.707 177.624 175.900 0.028 0.000 1.136 172 Y CA 0.595 58.717 58.100 0.036 0.000 1.255 172 Y CB -0.306 38.165 38.460 0.018 0.000 0.991 172 Y HN 0.322 nan 8.280 nan 0.000 0.552 173 C N -0.206 119.163 119.300 0.116 0.000 2.366 173 C HA 0.287 4.746 4.460 -0.001 0.000 0.345 173 C C 0.068 175.064 174.990 0.010 0.000 1.209 173 C CA -0.780 58.189 59.018 -0.082 0.000 2.050 173 C CB -1.115 26.410 27.740 -0.359 0.000 2.359 173 C HN 0.683 nan 8.230 nan 0.000 0.527 174 Y N 0.918 121.360 120.300 0.237 0.000 3.825 174 Y HA -0.192 4.357 4.550 -0.001 0.000 0.221 174 Y C 0.672 176.629 175.900 0.096 0.000 1.195 174 Y CA 0.996 59.212 58.100 0.193 0.000 1.699 174 Y CB -2.119 36.435 38.460 0.157 0.000 1.531 174 Y HN 0.835 nan 8.280 nan 0.000 0.640 175 E N 1.361 121.669 120.200 0.181 0.000 2.491 175 E HA 0.244 4.593 4.350 -0.001 0.000 0.250 175 E C 1.446 178.062 176.600 0.028 0.000 1.061 175 E CA 1.087 57.525 56.400 0.063 0.000 0.942 175 E CB -0.145 29.555 29.700 0.000 0.000 0.957 175 E HN 0.653 nan 8.360 nan 0.000 0.480 176 G N 4.461 113.255 108.800 -0.011 0.000 2.213 176 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.236 176 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.236 176 G C 0.348 175.212 174.900 -0.060 0.000 0.991 176 G CA 0.148 45.210 45.100 -0.064 0.000 0.629 176 G HN 0.595 nan 8.290 nan 0.000 0.517 177 N N 1.554 120.260 118.700 0.010 0.000 2.868 177 N HA 0.412 5.151 4.740 -0.001 0.000 0.252 177 N C 1.810 177.293 175.510 -0.046 0.000 1.130 177 N CA -0.345 52.705 53.050 -0.001 0.000 1.026 177 N CB -0.176 38.352 38.487 0.069 0.000 1.335 177 N HN 0.317 nan 8.380 nan 0.000 0.516 178 L N 1.236 122.377 121.223 -0.137 0.000 2.189 178 L HA -0.204 4.135 4.340 -0.001 0.000 0.214 178 L C 1.895 178.785 176.870 0.033 0.000 1.097 178 L CA 0.760 55.498 54.840 -0.169 0.000 0.764 178 L CB -0.369 41.368 42.059 -0.537 0.000 0.900 178 L HN 0.436 nan 8.230 nan 0.000 0.436 179 L N 0.342 121.561 121.223 -0.007 0.000 2.093 179 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 179 L C 2.625 179.463 176.870 -0.053 0.000 1.085 179 L CA 1.917 56.761 54.840 0.006 0.000 0.755 179 L CB -0.609 41.444 42.059 -0.011 0.000 0.904 179 L HN 0.109 nan 8.230 nan 0.000 0.435 180 A N -0.309 122.440 122.820 -0.119 0.000 1.873 180 A HA -0.120 4.200 4.320 -0.001 0.000 0.215 180 A C 2.205 179.503 177.584 -0.476 0.000 1.186 180 A CA 1.825 53.670 52.037 -0.321 0.000 0.616 180 A CB -0.907 17.890 19.000 -0.338 0.000 0.823 180 A HN 0.499 nan 8.150 nan 0.000 0.442 181 L N -0.807 120.256 121.223 -0.268 0.000 2.191 181 L HA -0.180 4.160 4.340 -0.001 0.000 0.212 181 L C 2.953 179.808 176.870 -0.024 0.000 1.103 181 L CA 0.980 55.751 54.840 -0.116 0.000 0.769 181 L CB -0.571 41.597 42.059 0.182 0.000 0.908 181 L HN 0.446 nan 8.230 nan 0.000 0.438 182 A N -0.782 122.056 122.820 0.030 0.000 1.898 182 A HA -0.128 4.191 4.320 -0.001 0.000 0.214 182 A C 2.308 179.862 177.584 -0.049 0.000 1.183 182 A CA 0.746 52.786 52.037 0.006 0.000 0.622 182 A CB -0.237 18.805 19.000 0.070 0.000 0.824 182 A HN 0.325 nan 8.150 nan 0.000 0.444 183 Q N -0.205 119.548 119.800 -0.080 0.000 2.020 183 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 183 Q C 2.498 178.447 176.000 -0.086 0.000 0.982 183 Q CA 1.696 57.448 55.803 -0.084 0.000 0.838 183 Q CB -0.754 27.918 28.738 -0.110 0.000 0.899 183 Q HN 0.620 nan 8.270 nan 0.000 0.423 184 A N 1.174 123.901 122.820 -0.154 0.000 1.917 184 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 184 A C 2.278 179.861 177.584 -0.003 0.000 1.182 184 A CA 1.483 53.466 52.037 -0.089 0.000 0.633 184 A CB -0.890 17.987 19.000 -0.206 0.000 0.819 184 A HN 0.320 nan 8.150 nan 0.000 0.448 185 L N -1.298 119.914 121.223 -0.019 0.000 2.083 185 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 185 L C 2.602 179.476 176.870 0.006 0.000 1.083 185 L CA 1.692 56.536 54.840 0.007 0.000 0.752 185 L CB -0.451 41.593 42.059 -0.025 0.000 0.899 185 L HN 0.454 nan 8.230 nan 0.000 0.433 186 E N -0.458 119.732 120.200 -0.015 0.000 2.107 186 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 186 E C 2.366 178.962 176.600 -0.007 0.000 0.982 186 E CA 0.723 57.114 56.400 -0.015 0.000 0.809 186 E CB 0.112 29.796 29.700 -0.026 0.000 0.756 186 E HN 0.305 nan 8.360 nan 0.000 0.459 187 R N 0.255 120.752 120.500 -0.006 0.000 2.066 187 R HA -0.058 4.281 4.340 -0.001 0.000 0.232 187 R C 2.405 178.710 176.300 0.008 0.000 1.131 187 R CA 0.901 56.997 56.100 -0.007 0.000 0.955 187 R CB -0.371 29.927 30.300 -0.002 0.000 0.851 187 R HN 0.198 nan 8.270 nan 0.000 0.432 188 L N 0.501 121.761 121.223 0.062 0.000 2.263 188 L HA -0.213 4.127 4.340 -0.001 0.000 0.216 188 L C 2.531 179.489 176.870 0.146 0.000 1.111 188 L CA 1.128 56.056 54.840 0.146 0.000 0.773 188 L CB -0.337 41.838 42.059 0.193 0.000 0.906 188 L HN 0.252 nan 8.230 nan 0.000 0.439 189 S N -0.494 115.251 115.700 0.075 0.000 2.446 189 S HA -0.003 4.466 4.470 -0.001 0.000 0.225 189 S C 1.869 176.482 174.600 0.021 0.000 1.016 189 S CA 0.365 58.603 58.200 0.064 0.000 0.943 189 S CB 0.088 63.307 63.200 0.032 0.000 0.786 189 S HN 0.348 nan 8.310 nan 0.000 0.508 190 L N 0.796 122.006 121.223 -0.021 0.000 2.131 190 L HA 0.073 4.412 4.340 -0.001 0.000 0.206 190 L C 2.362 179.152 176.870 -0.134 0.000 1.087 190 L CA 0.685 55.488 54.840 -0.061 0.000 0.767 190 L CB -0.431 41.589 42.059 -0.065 0.000 0.917 190 L HN 0.313 nan 8.230 nan 0.000 0.441 191 L N -1.393 119.699 121.223 -0.217 0.000 1.989 191 L HA -0.184 4.155 4.340 -0.001 0.000 0.211 191 L C 0.582 177.039 176.870 -0.688 0.000 1.071 191 L CA 1.232 55.742 54.840 -0.549 0.000 0.749 191 L CB -0.259 41.324 42.059 -0.793 0.000 0.890 191 L HN 0.345 nan 8.230 nan 0.000 0.431 192 W N -0.156 121.146 121.300 0.004 0.000 2.406 192 W HA 0.290 4.949 4.660 -0.000 0.000 0.308 192 W C -1.876 174.643 176.519 -0.000 0.000 0.965 192 W CA -1.935 55.412 57.345 0.003 0.000 1.589 192 W CB 0.079 29.542 29.460 0.005 0.000 1.417 192 W HN -0.004 nan 8.180 nan 0.000 0.415 193 P HA -0.227 nan 4.420 nan 0.000 0.218 193 P C 1.587 178.941 177.300 0.090 0.000 1.146 193 P CA 1.644 64.783 63.100 0.065 0.000 0.813 193 P CB 0.347 32.064 31.700 0.029 0.000 0.778 194 D N -0.838 119.644 120.400 0.137 0.000 2.154 194 D HA -0.210 4.429 4.640 -0.001 0.000 0.190 194 D C 1.800 178.151 176.300 0.084 0.000 1.003 194 D CA 2.493 56.562 54.000 0.116 0.000 0.849 194 D CB -0.641 40.255 40.800 0.160 0.000 0.942 194 D HN 0.240 nan 8.370 nan 0.000 0.446 195 G N -0.265 108.599 108.800 0.107 0.000 2.339 195 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.209 195 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.209 195 G C 0.252 175.179 174.900 0.046 0.000 1.015 195 G CA 0.244 45.384 45.100 0.067 0.000 0.635 195 G HN 0.416 nan 8.290 nan 0.000 0.499 196 K N 1.758 122.174 120.400 0.027 0.000 2.095 196 K HA 0.346 4.665 4.320 -0.001 0.000 0.258 196 K C 0.324 176.874 176.600 -0.084 0.000 1.120 196 K CA -0.079 56.192 56.287 -0.027 0.000 1.026 196 K CB 0.001 32.475 32.500 -0.043 0.000 1.256 196 K HN 0.309 nan 8.250 nan 0.000 0.360 197 L N 4.103 125.291 121.223 -0.058 0.000 2.384 197 L HA 0.050 4.390 4.340 -0.001 0.000 0.258 197 L C 0.347 177.143 176.870 -0.123 0.000 1.266 197 L CA -0.139 54.647 54.840 -0.091 0.000 1.162 197 L CB -0.699 41.355 42.059 -0.008 0.000 1.375 197 L HN 0.513 nan 8.230 nan 0.000 0.420 198 T N -0.303 114.130 114.554 -0.203 0.000 2.849 198 T HA 0.102 4.451 4.350 -0.001 0.000 0.284 198 T C 1.137 175.743 174.700 -0.156 0.000 1.004 198 T CA -0.764 61.240 62.100 -0.160 0.000 1.021 198 T CB 2.042 70.804 68.868 -0.176 0.000 1.013 198 T HN 0.335 nan 8.240 nan 0.000 0.527 199 L N 2.007 123.171 121.223 -0.098 0.000 2.012 199 L HA 0.034 4.374 4.340 -0.001 0.000 0.210 199 L C -0.963 175.851 176.870 -0.092 0.000 1.073 199 L CA 2.010 56.808 54.840 -0.070 0.000 0.748 199 L CB -1.572 40.464 42.059 -0.039 0.000 0.891 199 L HN 0.464 nan 8.230 nan 0.000 0.431 200 P HA -0.165 nan 4.420 nan 0.000 0.214 200 P C 1.532 178.731 177.300 -0.169 0.000 1.163 200 P CA 1.769 64.802 63.100 -0.111 0.000 0.883 200 P CB -0.073 31.562 31.700 -0.109 0.000 0.788 201 R N -0.618 119.672 120.500 -0.350 0.000 2.082 201 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 201 R C 2.156 178.202 176.300 -0.423 0.000 1.136 201 R CA 1.606 57.274 56.100 -0.720 0.000 0.935 201 R CB -1.477 27.986 30.300 -1.395 0.000 0.842 201 R HN 0.072 nan 8.270 nan 0.000 0.430 202 V N 1.102 120.868 119.914 -0.246 0.000 2.407 202 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 202 V C 2.260 178.388 176.094 0.056 0.000 1.055 202 V CA 1.862 64.162 62.300 -0.000 0.000 1.049 202 V CB -0.512 31.322 31.823 0.018 0.000 0.662 202 V HN 0.401 nan 8.190 nan 0.000 0.455 203 E N -0.286 119.918 120.200 0.006 0.000 2.077 203 E HA -0.301 4.048 4.350 -0.001 0.000 0.193 203 E C 2.339 178.971 176.600 0.053 0.000 0.989 203 E CA 1.612 58.027 56.400 0.025 0.000 0.800 203 E CB -0.084 29.617 29.700 0.000 0.000 0.746 203 E HN 0.684 nan 8.360 nan 0.000 0.452 204 Q N -0.084 119.758 119.800 0.071 0.000 2.050 204 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 204 Q C 2.034 178.131 176.000 0.160 0.000 0.980 204 Q CA 1.599 57.472 55.803 0.117 0.000 0.840 204 Q CB -0.175 28.657 28.738 0.156 0.000 0.898 204 Q HN 0.295 nan 8.270 nan 0.000 0.424 205 A N -0.198 122.778 122.820 0.260 0.000 1.969 205 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 205 A C 2.115 179.789 177.584 0.151 0.000 1.169 205 A CA 1.299 53.481 52.037 0.242 0.000 0.635 205 A CB -0.352 18.878 19.000 0.384 0.000 0.810 205 A HN 0.310 nan 8.150 nan 0.000 0.445 206 V N 0.554 120.545 119.914 0.128 0.000 2.407 206 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 206 V C 2.067 178.157 176.094 -0.006 0.000 1.041 206 V CA 2.200 64.543 62.300 0.071 0.000 1.040 206 V CB -1.082 30.768 31.823 0.045 0.000 0.671 206 V HN 0.647 nan 8.190 nan 0.000 0.455 207 N N 0.254 118.955 118.700 0.002 0.000 2.216 207 N HA -0.148 4.591 4.740 -0.001 0.000 0.183 207 N C 1.490 176.993 175.510 -0.013 0.000 1.017 207 N CA 1.321 54.354 53.050 -0.028 0.000 0.861 207 N CB -0.164 38.324 38.487 0.001 0.000 0.986 207 N HN 0.482 nan 8.380 nan 0.000 0.428 208 D N 0.334 120.751 120.400 0.027 0.000 2.144 208 D HA -0.026 4.613 4.640 -0.001 0.000 0.199 208 D C 1.922 178.232 176.300 0.018 0.000 0.984 208 D CA 0.993 55.013 54.000 0.033 0.000 0.834 208 D CB -0.033 40.800 40.800 0.055 0.000 0.955 208 D HN 0.304 nan 8.370 nan 0.000 0.465 209 A N 0.799 123.631 122.820 0.021 0.000 1.978 209 A HA 0.137 4.456 4.320 -0.001 0.000 0.220 209 A C 1.510 179.086 177.584 -0.013 0.000 1.170 209 A CA 1.380 53.434 52.037 0.029 0.000 0.636 209 A CB -0.695 18.353 19.000 0.081 0.000 0.810 209 A HN 0.453 nan 8.150 nan 0.000 0.448 210 A N -0.197 122.559 122.820 -0.106 0.000 2.519 210 A HA -0.184 4.135 4.320 -0.001 0.000 0.297 210 A C 0.308 177.677 177.584 -0.359 0.000 1.472 210 A CA 1.038 52.919 52.037 -0.261 0.000 0.739 210 A CB -2.664 16.295 19.000 -0.069 0.000 1.096 210 A HN 1.469 nan 8.150 nan 0.000 0.414 211 H N -1.196 117.590 119.070 -0.474 0.000 2.472 211 H HA 0.798 5.353 4.556 -0.001 0.000 0.338 211 H C -1.102 173.897 175.328 -0.549 0.000 1.133 211 H CA -1.125 54.730 56.048 -0.322 0.000 1.216 211 H CB 1.068 30.782 29.762 -0.079 0.000 1.497 211 H HN 0.346 nan 8.280 nan 0.000 0.500 212 F N 1.443 121.373 119.950 -0.033 0.000 2.561 212 F HA 0.209 4.735 4.527 -0.002 0.000 0.313 212 F C 0.249 176.230 175.800 0.301 0.000 1.126 212 F CA -0.821 57.206 58.000 0.045 0.000 0.918 212 F CB 2.411 41.426 39.000 0.024 0.000 1.199 212 F HN 0.486 nan 8.300 nan 0.000 0.444 213 T N 3.219 118.227 114.554 0.756 0.000 2.828 213 T HA 0.106 4.455 4.350 -0.001 0.000 0.290 213 T C -1.826 173.069 174.700 0.325 0.000 1.019 213 T CA -1.089 61.255 62.100 0.406 0.000 1.031 213 T CB 0.974 69.971 68.868 0.216 0.000 1.001 213 T HN 0.294 nan 8.240 nan 0.000 0.531 214 P HA 0.034 nan 4.420 nan 0.000 0.220 214 P C 1.149 178.599 177.300 0.249 0.000 1.148 214 P CA 1.050 64.247 63.100 0.162 0.000 0.803 214 P CB -0.035 31.663 31.700 -0.004 0.000 0.782 215 F N -1.601 118.423 119.950 0.123 0.000 2.234 215 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 215 F C 2.522 178.342 175.800 0.032 0.000 1.087 215 F CA 0.666 58.681 58.000 0.025 0.000 1.340 215 F CB -0.273 38.672 39.000 -0.091 0.000 1.031 215 F HN 0.099 nan 8.300 nan 0.000 0.500 216 H N -1.848 117.438 119.070 0.361 0.000 2.489 216 H HA -0.213 4.343 4.556 -0.001 0.000 0.293 216 H C 1.750 177.217 175.328 0.231 0.000 1.066 216 H CA 1.439 57.639 56.048 0.253 0.000 1.305 216 H CB -0.564 29.366 29.762 0.280 0.000 1.386 216 H HN 0.481 nan 8.280 nan 0.000 0.551 217 W N 1.528 122.928 121.300 0.168 0.000 2.407 217 W HA -0.119 4.540 4.660 -0.002 0.000 0.305 217 W C 2.051 178.617 176.519 0.078 0.000 1.196 217 W CA 0.947 58.336 57.345 0.073 0.000 1.311 217 W CB -0.681 28.806 29.460 0.045 0.000 1.135 217 W HN -0.148 nan 8.180 nan 0.000 0.514 218 V N 1.323 121.217 119.914 -0.032 0.000 2.270 218 V HA -0.291 3.828 4.120 -0.001 0.000 0.245 218 V C 2.138 178.182 176.094 -0.084 0.000 1.043 218 V CA 2.471 64.635 62.300 -0.226 0.000 1.014 218 V CB -1.131 30.697 31.823 0.007 0.000 0.645 218 V HN -0.031 nan 8.190 nan 0.000 0.447 219 D N 0.305 120.731 120.400 0.044 0.000 2.203 219 D HA -0.190 4.449 4.640 -0.001 0.000 0.199 219 D C 2.055 178.362 176.300 0.012 0.000 0.997 219 D CA 1.768 55.779 54.000 0.019 0.000 0.863 219 D CB -0.197 40.639 40.800 0.060 0.000 0.928 219 D HN 0.477 nan 8.370 nan 0.000 0.458 220 A N -0.120 122.717 122.820 0.029 0.000 1.935 220 A HA 0.052 4.371 4.320 -0.001 0.000 0.214 220 A C 2.129 179.679 177.584 -0.057 0.000 1.178 220 A CA 0.186 52.232 52.037 0.016 0.000 0.640 220 A CB -0.434 18.608 19.000 0.069 0.000 0.825 220 A HN 0.210 nan 8.150 nan 0.000 0.447 221 L N 0.339 121.469 121.223 -0.156 0.000 2.633 221 L HA 0.012 4.351 4.340 -0.001 0.000 0.235 221 L C 0.600 177.364 176.870 -0.178 0.000 1.163 221 L CA 0.409 55.105 54.840 -0.241 0.000 0.859 221 L CB -0.338 41.398 42.059 -0.538 0.000 0.973 221 L HN 0.390 nan 8.230 nan 0.000 0.451 222 L N 0.394 121.546 121.223 -0.120 0.000 2.873 222 L HA -0.001 4.338 4.340 -0.001 0.000 0.252 222 L C 1.022 177.852 176.870 -0.066 0.000 1.266 222 L CA 0.014 54.803 54.840 -0.085 0.000 1.111 222 L CB -0.259 41.766 42.059 -0.057 0.000 1.440 222 L HN 0.431 nan 8.230 nan 0.000 0.427 223 M N -1.089 118.461 119.600 -0.083 0.000 3.019 223 M HA -0.130 4.349 4.480 -0.001 0.000 0.214 223 M C 0.785 177.048 176.300 -0.061 0.000 0.577 223 M CA 0.654 55.909 55.300 -0.075 0.000 0.816 223 M CB -1.354 31.216 32.600 -0.050 0.000 2.911 223 M HN 0.502 nan 8.290 nan 0.000 0.302 224 G N 1.837 110.605 108.800 -0.054 0.000 2.503 224 G HA2 0.335 4.294 3.960 -0.001 0.000 0.257 224 G HA3 0.335 4.294 3.960 -0.001 0.000 0.257 224 G C 0.064 174.942 174.900 -0.036 0.000 1.214 224 G CA -0.140 44.940 45.100 -0.033 0.000 0.839 224 G HN 0.450 nan 8.290 nan 0.000 0.559 225 K N 0.145 120.535 120.400 -0.017 0.000 2.511 225 K HA 0.005 4.325 4.320 -0.001 0.000 0.280 225 K C 1.638 178.242 176.600 0.007 0.000 1.008 225 K CA 0.589 56.872 56.287 -0.007 0.000 1.050 225 K CB 0.669 33.177 32.500 0.014 0.000 0.889 225 K HN 0.468 nan 8.250 nan 0.000 0.484 226 S N 4.302 120.006 115.700 0.006 0.000 2.402 226 S HA -0.243 4.226 4.470 -0.001 0.000 0.233 226 S C 1.307 175.954 174.600 0.077 0.000 1.030 226 S CA 1.307 59.533 58.200 0.043 0.000 1.003 226 S CB -0.277 62.966 63.200 0.071 0.000 0.813 226 S HN 0.780 nan 8.310 nan 0.000 0.477 227 K N 1.851 122.289 120.400 0.064 0.000 2.015 227 K HA -0.201 4.118 4.320 -0.001 0.000 0.216 227 K C 2.587 179.224 176.600 0.061 0.000 1.052 227 K CA 2.002 58.319 56.287 0.050 0.000 0.937 227 K CB -0.429 32.081 32.500 0.016 0.000 0.719 227 K HN 0.613 nan 8.250 nan 0.000 0.446 228 R N 0.543 121.071 120.500 0.046 0.000 2.148 228 R HA -0.010 4.329 4.340 -0.001 0.000 0.227 228 R C 2.261 178.620 176.300 0.099 0.000 1.103 228 R CA 1.233 57.373 56.100 0.067 0.000 0.983 228 R CB -0.468 29.853 30.300 0.036 0.000 0.874 228 R HN 0.169 nan 8.270 nan 0.000 0.451 229 A N 1.609 124.502 122.820 0.121 0.000 1.930 229 A HA -0.020 4.299 4.320 -0.001 0.000 0.215 229 A C 2.122 179.852 177.584 0.243 0.000 1.176 229 A CA 0.631 52.802 52.037 0.224 0.000 0.632 229 A CB -0.190 18.931 19.000 0.202 0.000 0.819 229 A HN 0.137 nan 8.150 nan 0.000 0.445 230 L N -0.902 120.427 121.223 0.177 0.000 2.093 230 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 230 L C 2.305 179.236 176.870 0.101 0.000 1.085 230 L CA 2.151 57.075 54.840 0.141 0.000 0.755 230 L CB -0.993 41.140 42.059 0.124 0.000 0.904 230 L HN 0.650 nan 8.230 nan 0.000 0.435 231 H N -0.426 118.634 119.070 -0.016 0.000 2.270 231 H HA -0.108 4.448 4.556 -0.001 0.000 0.299 231 H C 2.200 177.439 175.328 -0.148 0.000 1.077 231 H CA 2.068 58.075 56.048 -0.067 0.000 1.294 231 H CB -0.139 29.579 29.762 -0.073 0.000 1.371 231 H HN 0.257 nan 8.280 nan 0.000 0.491 232 I N -0.328 120.105 120.570 -0.229 0.000 2.286 232 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 232 I C 2.249 178.210 176.117 -0.261 0.000 1.115 232 I CA 0.911 61.941 61.300 -0.450 0.000 1.392 232 I CB -0.212 37.580 38.000 -0.347 0.000 1.065 232 I HN 0.270 nan 8.210 nan 0.000 0.418 233 L N 0.565 121.683 121.223 -0.175 0.000 2.093 233 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 233 L C 2.182 178.982 176.870 -0.115 0.000 1.085 233 L CA 1.878 56.551 54.840 -0.278 0.000 0.755 233 L CB -0.534 41.359 42.059 -0.276 0.000 0.904 233 L HN 0.228 nan 8.230 nan 0.000 0.435 234 Q N -1.544 118.191 119.800 -0.109 0.000 2.403 234 Q HA 0.013 4.353 4.340 -0.001 0.000 0.203 234 Q C 1.239 177.144 176.000 -0.159 0.000 0.932 234 Q CA 0.110 55.840 55.803 -0.123 0.000 0.945 234 Q CB 0.301 28.990 28.738 -0.083 0.000 1.045 234 Q HN 0.454 nan 8.270 nan 0.000 0.511 235 Q N -0.491 119.199 119.800 -0.183 0.000 2.217 235 Q HA 0.181 4.520 4.340 -0.001 0.000 0.217 235 Q C 1.179 177.167 176.000 -0.021 0.000 0.844 235 Q CA 0.203 55.921 55.803 -0.141 0.000 0.957 235 Q CB 0.930 29.511 28.738 -0.260 0.000 1.127 235 Q HN 0.391 nan 8.270 nan 0.000 0.503 236 L N 0.563 121.769 121.223 -0.028 0.000 2.585 236 L HA 0.104 4.443 4.340 -0.001 0.000 0.226 236 L C 1.840 178.787 176.870 0.129 0.000 1.113 236 L CA 0.361 55.236 54.840 0.058 0.000 0.876 236 L CB 0.207 42.264 42.059 -0.004 0.000 1.072 236 L HN 0.109 nan 8.230 nan 0.000 0.468 237 R N -0.555 119.949 120.500 0.006 0.000 2.312 237 R HA 0.109 4.448 4.340 -0.001 0.000 0.205 237 R C 1.164 177.405 176.300 -0.100 0.000 0.904 237 R CA 0.251 56.267 56.100 -0.139 0.000 1.052 237 R CB 0.037 29.885 30.300 -0.753 0.000 1.014 237 R HN 0.278 nan 8.270 nan 0.000 0.503 238 L N 0.466 121.663 121.223 -0.043 0.000 2.640 238 L HA 0.271 4.610 4.340 -0.001 0.000 0.230 238 L C 0.716 177.602 176.870 0.027 0.000 1.123 238 L CA 0.364 55.191 54.840 -0.022 0.000 0.900 238 L CB 0.296 42.340 42.059 -0.024 0.000 1.146 238 L HN 0.277 nan 8.230 nan 0.000 0.484 239 E N 0.081 120.316 120.200 0.058 0.000 2.526 239 E HA 0.176 4.526 4.350 -0.001 0.000 0.208 239 E C 0.807 177.449 176.600 0.071 0.000 0.997 239 E CA 0.255 56.701 56.400 0.078 0.000 0.961 239 E CB 0.894 30.665 29.700 0.118 0.000 1.030 239 E HN 0.347 nan 8.360 nan 0.000 0.483 240 G N 1.986 110.828 108.800 0.071 0.000 2.326 240 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.286 240 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.286 240 G C -0.168 174.791 174.900 0.098 0.000 1.096 240 G CA 0.264 45.411 45.100 0.078 0.000 1.003 240 G HN 0.142 nan 8.290 nan 0.000 0.503 241 S N 0.206 115.989 115.700 0.139 0.000 2.429 241 S HA 0.477 4.946 4.470 -0.001 0.000 0.302 241 S C 0.431 175.092 174.600 0.101 0.000 1.115 241 S CA -0.706 57.555 58.200 0.102 0.000 1.095 241 S CB 1.384 64.632 63.200 0.080 0.000 0.987 241 S HN 0.557 nan 8.310 nan 0.000 0.474 242 E N 4.017 124.233 120.200 0.026 0.000 2.418 242 E HA 0.036 4.386 4.350 -0.001 0.000 0.261 242 E C -1.290 175.192 176.600 -0.195 0.000 1.070 242 E CA -1.365 55.022 56.400 -0.023 0.000 0.931 242 E CB 0.326 30.012 29.700 -0.023 0.000 0.954 242 E HN 0.321 nan 8.360 nan 0.000 0.439 243 P HA -0.139 nan 4.420 nan 0.000 0.214 243 P C 1.330 178.444 177.300 -0.310 0.000 1.162 243 P CA 0.940 63.701 63.100 -0.564 0.000 0.874 243 P CB 0.080 31.394 31.700 -0.643 0.000 0.784 244 V N 1.314 121.116 119.914 -0.187 0.000 2.317 244 V HA -0.249 3.870 4.120 -0.001 0.000 0.251 244 V C 2.694 178.735 176.094 -0.089 0.000 1.065 244 V CA 1.908 64.142 62.300 -0.110 0.000 1.049 244 V CB -1.306 30.480 31.823 -0.062 0.000 0.651 244 V HN 0.065 nan 8.190 nan 0.000 0.450 245 I N -1.042 119.474 120.570 -0.091 0.000 2.614 245 I HA -0.167 4.002 4.170 -0.001 0.000 0.258 245 I C 2.082 178.156 176.117 -0.072 0.000 1.189 245 I CA 1.176 62.434 61.300 -0.070 0.000 1.462 245 I CB 0.077 38.042 38.000 -0.057 0.000 1.092 245 I HN 0.274 nan 8.210 nan 0.000 0.442 246 L N -0.059 121.102 121.223 -0.103 0.000 2.095 246 L HA -0.148 4.191 4.340 -0.001 0.000 0.204 246 L C 2.427 179.353 176.870 0.094 0.000 1.080 246 L CA 0.950 55.770 54.840 -0.034 0.000 0.759 246 L CB -0.417 41.494 42.059 -0.246 0.000 0.914 246 L HN 0.254 nan 8.230 nan 0.000 0.439 247 L N -0.363 120.865 121.223 0.009 0.000 2.127 247 L HA -0.207 4.133 4.340 -0.001 0.000 0.211 247 L C 2.419 179.304 176.870 0.024 0.000 1.089 247 L CA 1.290 56.153 54.840 0.038 0.000 0.757 247 L CB -0.377 41.669 42.059 -0.020 0.000 0.899 247 L HN 0.222 nan 8.230 nan 0.000 0.434 248 R N -1.382 119.116 120.500 -0.003 0.000 2.313 248 R HA 0.000 4.339 4.340 -0.001 0.000 0.199 248 R C 1.789 178.077 176.300 -0.020 0.000 0.958 248 R CA 0.590 56.684 56.100 -0.010 0.000 1.047 248 R CB 0.017 30.306 30.300 -0.018 0.000 0.955 248 R HN 0.242 nan 8.270 nan 0.000 0.481 249 T N 0.446 114.986 114.554 -0.023 0.000 3.033 249 T HA 0.009 4.358 4.350 -0.001 0.000 0.248 249 T C 1.416 176.104 174.700 -0.020 0.000 1.040 249 T CA 0.239 62.288 62.100 -0.086 0.000 1.133 249 T CB 0.129 68.899 68.868 -0.163 0.000 0.895 249 T HN 0.059 nan 8.240 nan 0.000 0.465 250 L N 1.627 122.858 121.223 0.012 0.000 2.095 250 L HA 0.137 4.476 4.340 -0.001 0.000 0.204 250 L C 2.478 179.328 176.870 -0.033 0.000 1.080 250 L CA 1.753 56.555 54.840 -0.064 0.000 0.759 250 L CB -0.856 41.155 42.059 -0.081 0.000 0.914 250 L HN 0.193 nan 8.230 nan 0.000 0.439 251 Q N -0.293 119.505 119.800 -0.004 0.000 2.002 251 Q HA -0.269 4.070 4.340 -0.001 0.000 0.204 251 Q C 2.317 178.325 176.000 0.013 0.000 0.988 251 Q CA 2.205 58.009 55.803 0.001 0.000 0.843 251 Q CB -0.187 28.554 28.738 0.006 0.000 0.908 251 Q HN 0.498 nan 8.270 nan 0.000 0.420 252 R N -0.093 120.423 120.500 0.026 0.000 2.096 252 R HA -0.158 4.181 4.340 -0.001 0.000 0.240 252 R C 2.200 178.538 176.300 0.064 0.000 1.139 252 R CA 1.627 57.758 56.100 0.052 0.000 0.952 252 R CB -0.201 30.140 30.300 0.068 0.000 0.854 252 R HN 0.387 nan 8.270 nan 0.000 0.436 253 E N 0.531 120.772 120.200 0.068 0.000 2.216 253 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 253 E C 1.969 178.576 176.600 0.011 0.000 0.988 253 E CA 0.536 56.972 56.400 0.060 0.000 0.834 253 E CB -0.102 29.646 29.700 0.080 0.000 0.772 253 E HN 0.170 nan 8.360 nan 0.000 0.479 254 L N 0.737 121.954 121.223 -0.010 0.000 2.044 254 L HA -0.062 4.277 4.340 -0.001 0.000 0.205 254 L C 2.213 179.075 176.870 -0.014 0.000 1.075 254 L CA 1.288 56.112 54.840 -0.026 0.000 0.747 254 L CB -0.449 41.587 42.059 -0.038 0.000 0.903 254 L HN 0.035 nan 8.230 nan 0.000 0.435 255 L N -1.022 120.200 121.223 -0.001 0.000 2.131 255 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 255 L C 2.490 179.360 176.870 0.000 0.000 1.092 255 L CA 0.955 55.797 54.840 0.004 0.000 0.759 255 L CB -0.703 41.367 42.059 0.018 0.000 0.903 255 L HN 0.368 nan 8.230 nan 0.000 0.435 256 L N -0.062 121.164 121.223 0.005 0.000 2.083 256 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 256 L C 2.300 179.133 176.870 -0.061 0.000 1.083 256 L CA 1.649 56.476 54.840 -0.021 0.000 0.752 256 L CB -0.316 41.752 42.059 0.015 0.000 0.899 256 L HN 0.103 nan 8.230 nan 0.000 0.433 257 L N -1.745 119.459 121.223 -0.032 0.000 2.093 257 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 257 L C 2.467 179.307 176.870 -0.050 0.000 1.085 257 L CA 0.840 55.657 54.840 -0.038 0.000 0.755 257 L CB -0.563 41.482 42.059 -0.024 0.000 0.904 257 L HN 0.131 nan 8.230 nan 0.000 0.435 258 V N 0.291 120.183 119.914 -0.037 0.000 2.287 258 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 258 V C 2.259 178.332 176.094 -0.035 0.000 1.053 258 V CA 1.957 64.239 62.300 -0.029 0.000 1.027 258 V CB -0.610 31.203 31.823 -0.016 0.000 0.646 258 V HN 0.525 nan 8.190 nan 0.000 0.447 259 N N -0.112 118.564 118.700 -0.041 0.000 2.188 259 N HA -0.074 4.665 4.740 -0.001 0.000 0.184 259 N C 1.809 177.273 175.510 -0.075 0.000 1.018 259 N CA 1.333 54.363 53.050 -0.032 0.000 0.858 259 N CB -0.163 38.321 38.487 -0.005 0.000 0.989 259 N HN 0.410 nan 8.380 nan 0.000 0.426 260 L N 0.800 121.929 121.223 -0.156 0.000 2.044 260 L HA -0.096 4.243 4.340 -0.001 0.000 0.205 260 L C 2.405 179.203 176.870 -0.120 0.000 1.075 260 L CA 0.996 55.720 54.840 -0.194 0.000 0.747 260 L CB -0.456 41.447 42.059 -0.261 0.000 0.903 260 L HN 0.040 nan 8.230 nan 0.000 0.435 261 K N 0.528 120.876 120.400 -0.086 0.000 2.209 261 K HA -0.137 4.183 4.320 -0.001 0.000 0.204 261 K C 2.171 178.738 176.600 -0.054 0.000 1.048 261 K CA 1.196 57.445 56.287 -0.063 0.000 0.940 261 K CB -0.067 32.405 32.500 -0.046 0.000 0.729 261 K HN 0.056 nan 8.250 nan 0.000 0.451 262 R N 0.202 120.675 120.500 -0.045 0.000 2.189 262 R HA 0.006 4.346 4.340 -0.001 0.000 0.218 262 R C 0.291 176.570 176.300 -0.035 0.000 1.074 262 R CA 0.825 56.903 56.100 -0.036 0.000 0.991 262 R CB 0.141 30.435 30.300 -0.010 0.000 0.883 262 R HN 0.399 nan 8.270 nan 0.000 0.457 263 Q N 0.953 120.752 119.800 -0.002 0.000 2.916 263 Q HA 0.130 4.469 4.340 -0.001 0.000 0.314 263 Q C -0.903 175.099 176.000 0.003 0.000 1.194 263 Q CA -0.267 55.575 55.803 0.064 0.000 1.079 263 Q CB 1.367 30.192 28.738 0.144 0.000 1.322 263 Q HN 0.031 nan 8.270 nan 0.000 0.500 264 S N -0.645 115.032 115.700 -0.038 0.000 2.498 264 S HA 0.730 5.200 4.470 -0.001 0.000 0.317 264 S C 0.673 175.246 174.600 -0.045 0.000 1.090 264 S CA -0.137 58.037 58.200 -0.043 0.000 1.089 264 S CB 1.841 65.011 63.200 -0.051 0.000 0.997 264 S HN 0.576 nan 8.310 nan 0.000 0.470 265 A N 1.459 124.268 122.820 -0.018 0.000 3.410 265 A HA -0.207 4.112 4.320 -0.001 0.000 0.253 265 A C 1.127 178.737 177.584 0.044 0.000 1.178 265 A CA 1.064 53.094 52.037 -0.011 0.000 1.334 265 A CB -2.577 16.396 19.000 -0.043 0.000 1.097 265 A HN 0.861 nan 8.150 nan 0.000 0.921 266 H N -0.180 118.866 119.070 -0.040 0.000 2.451 266 H HA 0.345 4.900 4.556 -0.001 0.000 0.294 266 H C 0.266 175.569 175.328 -0.042 0.000 1.028 266 H CA 2.089 58.115 56.048 -0.036 0.000 1.349 266 H CB 0.625 30.366 29.762 -0.035 0.000 1.444 266 H HN 0.644 nan 8.280 nan 0.000 0.538 267 T N 0.676 115.274 114.554 0.073 0.000 3.343 267 T HA 0.192 4.541 4.350 -0.001 0.000 0.383 267 T C -2.868 171.810 174.700 -0.037 0.000 1.615 267 T CA -0.994 61.101 62.100 -0.008 0.000 1.153 267 T CB 2.085 70.925 68.868 -0.047 0.000 1.434 267 T HN -0.137 nan 8.240 nan 0.000 0.476 268 P HA 0.161 nan 4.420 nan 0.000 0.264 268 P C 1.128 178.370 177.300 -0.096 0.000 1.193 268 P CA -0.468 62.599 63.100 -0.055 0.000 0.763 268 P CB 0.447 32.124 31.700 -0.039 0.000 0.810 269 L N 4.762 125.912 121.223 -0.121 0.000 2.149 269 L HA -0.334 4.005 4.340 -0.001 0.000 0.223 269 L C 2.217 178.956 176.870 -0.218 0.000 1.089 269 L CA 2.055 56.756 54.840 -0.233 0.000 0.800 269 L CB -0.562 41.426 42.059 -0.117 0.000 0.897 269 L HN 0.395 nan 8.230 nan 0.000 0.443 270 R N -0.844 119.621 120.500 -0.058 0.000 2.171 270 R HA -0.249 4.090 4.340 -0.001 0.000 0.232 270 R C 2.141 178.353 176.300 -0.146 0.000 1.116 270 R CA 1.907 57.986 56.100 -0.034 0.000 0.901 270 R CB -1.221 29.053 30.300 -0.044 0.000 0.850 270 R HN 0.543 nan 8.270 nan 0.000 0.431 271 A N 1.034 123.763 122.820 -0.152 0.000 2.019 271 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 271 A C 2.133 179.619 177.584 -0.162 0.000 1.164 271 A CA 1.034 52.967 52.037 -0.174 0.000 0.644 271 A CB -0.416 18.511 19.000 -0.122 0.000 0.805 271 A HN 0.236 nan 8.150 nan 0.000 0.449 272 L N -1.218 119.909 121.223 -0.159 0.000 2.046 272 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 272 L C 2.220 179.096 176.870 0.010 0.000 1.077 272 L CA 1.717 56.495 54.840 -0.104 0.000 0.747 272 L CB -0.878 41.048 42.059 -0.222 0.000 0.896 272 L HN 0.478 nan 8.230 nan 0.000 0.432 273 F N -0.136 119.777 119.950 -0.062 0.000 2.126 273 F HA -0.276 4.250 4.527 -0.001 0.000 0.299 273 F C 2.142 177.945 175.800 0.006 0.000 1.096 273 F CA 1.248 59.253 58.000 0.009 0.000 1.255 273 F CB -0.323 38.625 39.000 -0.087 0.000 0.997 273 F HN 0.196 nan 8.300 nan 0.000 0.479 274 D N 0.071 120.289 120.400 -0.303 0.000 2.097 274 D HA -0.164 4.475 4.640 -0.001 0.000 0.195 274 D C 2.126 178.452 176.300 0.043 0.000 0.989 274 D CA 1.064 54.809 54.000 -0.424 0.000 0.827 274 D CB -0.143 40.322 40.800 -0.558 0.000 0.966 274 D HN -0.057 nan 8.370 nan 0.000 0.456 275 K N 0.230 120.624 120.400 -0.009 0.000 2.113 275 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 275 K C 1.726 178.279 176.600 -0.079 0.000 1.047 275 K CA 1.139 57.395 56.287 -0.051 0.000 0.928 275 K CB -0.531 31.903 32.500 -0.109 0.000 0.716 275 K HN 0.522 nan 8.250 nan 0.000 0.446 276 H N 0.188 119.329 119.070 0.118 0.000 2.548 276 H HA 0.187 4.742 4.556 -0.001 0.000 0.265 276 H C 0.153 175.598 175.328 0.195 0.000 0.969 276 H CA 0.030 56.164 56.048 0.144 0.000 1.155 276 H CB 0.348 30.197 29.762 0.144 0.000 1.394 276 H HN 0.150 nan 8.280 nan 0.000 0.570 277 R N -0.106 120.610 120.500 0.361 0.000 3.741 277 R HA -0.152 4.187 4.340 -0.001 0.000 0.292 277 R C 0.524 176.959 176.300 0.224 0.000 1.176 277 R CA 0.543 56.843 56.100 0.334 0.000 0.794 277 R CB -1.837 28.577 30.300 0.191 0.000 1.213 277 R HN 0.144 nan 8.270 nan 0.000 0.494 278 V N -1.794 118.277 119.914 0.262 0.000 3.572 278 V HA -0.009 4.110 4.120 -0.001 0.000 0.260 278 V C 0.795 176.876 176.094 -0.022 0.000 1.324 278 V CA 0.431 62.786 62.300 0.091 0.000 1.068 278 V CB -0.023 31.866 31.823 0.110 0.000 0.837 278 V HN 0.539 nan 8.190 nan 0.000 0.450 279 W N 4.554 125.846 121.300 -0.014 0.000 2.514 279 W HA 0.032 4.691 4.660 -0.002 0.000 0.485 279 W C 0.984 177.415 176.519 -0.147 0.000 0.971 279 W CA 0.541 57.775 57.345 -0.185 0.000 1.763 279 W CB -0.261 29.111 29.460 -0.148 0.000 1.572 279 W HN 0.504 nan 8.180 nan 0.000 0.374 280 Q N 1.624 121.045 119.800 -0.631 0.000 2.245 280 Q HA 0.068 4.407 4.340 -0.001 0.000 0.236 280 Q C 0.746 176.471 176.000 -0.458 0.000 0.842 280 Q CA 0.353 55.754 55.803 -0.669 0.000 0.945 280 Q CB 0.052 28.516 28.738 -0.457 0.000 1.122 280 Q HN 0.508 nan 8.270 nan 0.000 0.506 281 N N 0.741 119.245 118.700 -0.327 0.000 2.200 281 N HA 0.150 4.889 4.740 -0.001 0.000 0.233 281 N C 1.082 176.471 175.510 -0.201 0.000 1.236 281 N CA -0.009 52.916 53.050 -0.209 0.000 0.845 281 N CB 0.337 38.752 38.487 -0.119 0.000 1.257 281 N HN 0.051 nan 8.380 nan 0.000 0.472 282 R N 0.471 120.829 120.500 -0.237 0.000 2.372 282 R HA -0.125 4.214 4.340 -0.001 0.000 0.254 282 R C 0.452 176.608 176.300 -0.241 0.000 1.202 282 R CA 0.732 56.704 56.100 -0.213 0.000 1.042 282 R CB -0.262 29.906 30.300 -0.219 0.000 0.863 282 R HN 0.104 nan 8.270 nan 0.000 0.488 283 R N -0.101 120.211 120.500 -0.312 0.000 2.230 283 R HA 0.149 4.488 4.340 -0.001 0.000 0.337 283 R C 0.089 176.308 176.300 -0.135 0.000 1.063 283 R CA 0.760 56.641 56.100 -0.366 0.000 0.935 283 R CB 0.914 30.824 30.300 -0.650 0.000 1.121 283 R HN 0.284 nan 8.270 nan 0.000 0.486 284 G N 3.697 112.439 108.800 -0.097 0.000 3.382 284 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.214 284 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.214 284 G C 0.706 175.602 174.900 -0.007 0.000 1.025 284 G CA 0.192 45.283 45.100 -0.015 0.000 0.869 284 G HN 0.528 nan 8.290 nan 0.000 0.458 285 M N 0.534 120.111 119.600 -0.039 0.000 2.123 285 M HA 0.233 4.712 4.480 -0.001 0.000 0.263 285 M C 2.561 178.859 176.300 -0.002 0.000 1.069 285 M CA 1.405 56.689 55.300 -0.027 0.000 1.133 285 M CB -0.197 32.373 32.600 -0.050 0.000 1.356 285 M HN 0.218 nan 8.290 nan 0.000 0.415 286 M N -0.158 119.441 119.600 -0.003 0.000 2.117 286 M HA -0.098 4.381 4.480 -0.001 0.000 0.262 286 M C 2.207 178.618 176.300 0.185 0.000 1.065 286 M CA 1.872 57.230 55.300 0.096 0.000 1.114 286 M CB -1.698 31.000 32.600 0.162 0.000 1.361 286 M HN 0.464 nan 8.290 nan 0.000 0.408 287 G N -0.990 107.951 108.800 0.235 0.000 2.448 287 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.218 287 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.218 287 G C 1.493 176.452 174.900 0.099 0.000 1.135 287 G CA 0.442 45.675 45.100 0.221 0.000 0.784 287 G HN 0.534 nan 8.290 nan 0.000 0.543 288 E N 0.309 120.548 120.200 0.064 0.000 2.106 288 E HA -0.012 4.337 4.350 -0.001 0.000 0.192 288 E C 2.748 179.360 176.600 0.020 0.000 0.984 288 E CA 0.758 57.177 56.400 0.032 0.000 0.806 288 E CB -0.099 29.610 29.700 0.015 0.000 0.750 288 E HN 0.354 nan 8.360 nan 0.000 0.458 289 A N 1.074 123.907 122.820 0.022 0.000 1.855 289 A HA -0.149 4.170 4.320 -0.001 0.000 0.215 289 A C 2.172 179.760 177.584 0.006 0.000 1.191 289 A CA 1.013 53.052 52.037 0.004 0.000 0.613 289 A CB -0.754 18.247 19.000 0.001 0.000 0.829 289 A HN 0.270 nan 8.150 nan 0.000 0.442 290 L N 0.011 121.250 121.223 0.025 0.000 2.081 290 L HA -0.230 4.110 4.340 -0.001 0.000 0.212 290 L C 2.091 178.962 176.870 0.002 0.000 1.080 290 L CA 1.233 56.079 54.840 0.010 0.000 0.754 290 L CB -0.617 41.451 42.059 0.015 0.000 0.893 290 L HN 0.420 nan 8.230 nan 0.000 0.433 291 N N -0.185 118.522 118.700 0.012 0.000 2.396 291 N HA -0.116 4.623 4.740 -0.001 0.000 0.180 291 N C 1.584 177.093 175.510 -0.000 0.000 1.028 291 N CA 0.866 53.920 53.050 0.006 0.000 0.893 291 N CB 0.102 38.597 38.487 0.014 0.000 0.967 291 N HN 0.169 nan 8.380 nan 0.000 0.440 292 R N -0.184 120.314 120.500 -0.004 0.000 2.476 292 R HA 0.362 4.702 4.340 -0.001 0.000 0.276 292 R C -0.478 175.815 176.300 -0.013 0.000 0.941 292 R CA -0.020 56.075 56.100 -0.007 0.000 1.088 292 R CB 0.458 30.753 30.300 -0.007 0.000 1.216 292 R HN 0.015 nan 8.270 nan 0.000 0.533 293 L N 1.670 122.883 121.223 -0.016 0.000 2.272 293 L HA 0.417 4.756 4.340 -0.001 0.000 0.289 293 L C 0.133 176.993 176.870 -0.017 0.000 1.032 293 L CA -0.751 54.077 54.840 -0.020 0.000 0.810 293 L CB 1.700 43.743 42.059 -0.027 0.000 1.205 293 L HN 0.114 nan 8.230 nan 0.000 0.422 294 S N 1.574 117.265 115.700 -0.014 0.000 2.592 294 S HA 0.160 4.629 4.470 -0.001 0.000 0.271 294 S C 0.770 175.360 174.600 -0.016 0.000 1.326 294 S CA -0.723 57.469 58.200 -0.013 0.000 1.024 294 S CB 1.620 64.814 63.200 -0.009 0.000 0.921 294 S HN 0.635 nan 8.310 nan 0.000 0.527 295 Q N 1.570 121.358 119.800 -0.019 0.000 2.156 295 Q HA -0.146 4.193 4.340 -0.001 0.000 0.211 295 Q C 2.322 178.311 176.000 -0.017 0.000 0.995 295 Q CA 2.682 58.472 55.803 -0.021 0.000 0.877 295 Q CB -1.383 27.341 28.738 -0.023 0.000 0.920 295 Q HN 1.027 nan 8.270 nan 0.000 0.416 296 T N -1.880 112.666 114.554 -0.013 0.000 2.857 296 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 296 T C 1.744 176.439 174.700 -0.008 0.000 1.048 296 T CA 1.003 63.097 62.100 -0.010 0.000 1.139 296 T CB -0.211 68.653 68.868 -0.007 0.000 0.874 296 T HN 0.233 nan 8.240 nan 0.000 0.455 297 Q N 0.395 120.189 119.800 -0.009 0.000 2.030 297 Q HA -0.041 4.298 4.340 -0.001 0.000 0.204 297 Q C 2.298 178.289 176.000 -0.014 0.000 0.986 297 Q CA 1.282 57.080 55.803 -0.009 0.000 0.843 297 Q CB -0.451 28.280 28.738 -0.012 0.000 0.904 297 Q HN 0.290 nan 8.270 nan 0.000 0.420 298 L N 1.000 122.212 121.223 -0.018 0.000 2.089 298 L HA -0.259 4.080 4.340 -0.001 0.000 0.213 298 L C 2.382 179.241 176.870 -0.017 0.000 1.079 298 L CA 1.798 56.625 54.840 -0.022 0.000 0.758 298 L CB -0.527 41.518 42.059 -0.023 0.000 0.891 298 L HN 0.154 nan 8.230 nan 0.000 0.433 299 R N -1.015 119.477 120.500 -0.013 0.000 2.062 299 R HA -0.178 4.161 4.340 -0.001 0.000 0.231 299 R C 2.219 178.514 176.300 -0.007 0.000 1.136 299 R CA 1.730 57.824 56.100 -0.010 0.000 0.948 299 R CB -0.224 30.071 30.300 -0.008 0.000 0.845 299 R HN 0.489 nan 8.270 nan 0.000 0.430 300 Q N -0.240 119.557 119.800 -0.005 0.000 2.152 300 Q HA -0.178 4.161 4.340 -0.001 0.000 0.206 300 Q C 2.053 178.052 176.000 -0.001 0.000 0.985 300 Q CA 1.837 57.640 55.803 -0.001 0.000 0.863 300 Q CB -0.208 28.531 28.738 0.003 0.000 0.904 300 Q HN 0.448 nan 8.270 nan 0.000 0.422 301 A N 0.257 123.073 122.820 -0.007 0.000 2.070 301 A HA -0.097 4.222 4.320 -0.001 0.000 0.220 301 A C 2.215 179.793 177.584 -0.009 0.000 1.159 301 A CA 1.066 53.097 52.037 -0.010 0.000 0.656 301 A CB -0.275 18.710 19.000 -0.024 0.000 0.800 301 A HN 0.218 nan 8.150 nan 0.000 0.453 302 V N -0.064 119.844 119.914 -0.009 0.000 2.719 302 V HA -0.182 3.938 4.120 -0.001 0.000 0.252 302 V C 2.537 178.628 176.094 -0.005 0.000 1.065 302 V CA 1.593 63.888 62.300 -0.008 0.000 1.086 302 V CB -0.578 31.240 31.823 -0.008 0.000 0.700 302 V HN 0.588 nan 8.190 nan 0.000 0.467 303 Q N 0.034 119.832 119.800 -0.003 0.000 2.049 303 Q HA -0.070 4.269 4.340 -0.001 0.000 0.198 303 Q C 2.365 178.364 176.000 -0.001 0.000 0.971 303 Q CA 1.337 57.139 55.803 -0.002 0.000 0.833 303 Q CB -0.324 28.414 28.738 -0.000 0.000 0.896 303 Q HN 0.514 nan 8.270 nan 0.000 0.434 304 L N 0.717 121.942 121.223 0.003 0.000 1.989 304 L HA -0.208 4.131 4.340 -0.001 0.000 0.211 304 L C 2.597 179.471 176.870 0.006 0.000 1.071 304 L CA 1.071 55.916 54.840 0.008 0.000 0.749 304 L CB -0.718 41.352 42.059 0.017 0.000 0.890 304 L HN 0.186 nan 8.230 nan 0.000 0.431 305 L N -0.554 120.673 121.223 0.006 0.000 2.081 305 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 305 L C 2.596 179.463 176.870 -0.006 0.000 1.080 305 L CA 1.596 56.440 54.840 0.005 0.000 0.754 305 L CB -0.286 41.775 42.059 0.002 0.000 0.893 305 L HN 0.349 nan 8.230 nan 0.000 0.433 306 T N -0.880 113.670 114.554 -0.008 0.000 2.737 306 T HA -0.158 4.192 4.350 -0.001 0.000 0.265 306 T C 1.904 176.591 174.700 -0.021 0.000 1.038 306 T CA 1.084 63.176 62.100 -0.014 0.000 1.144 306 T CB -0.092 68.770 68.868 -0.011 0.000 0.866 306 T HN 0.342 nan 8.240 nan 0.000 0.434 307 R N 0.694 121.184 120.500 -0.017 0.000 2.097 307 R HA -0.111 4.228 4.340 -0.001 0.000 0.236 307 R C 2.755 179.036 176.300 -0.032 0.000 1.135 307 R CA 1.915 58.001 56.100 -0.022 0.000 0.934 307 R CB -1.151 29.142 30.300 -0.012 0.000 0.846 307 R HN 0.328 nan 8.270 nan 0.000 0.431 308 T N 0.900 115.440 114.554 -0.025 0.000 2.653 308 T HA -0.233 4.117 4.350 -0.001 0.000 0.268 308 T C 1.704 176.371 174.700 -0.054 0.000 1.035 308 T CA 1.942 64.022 62.100 -0.034 0.000 1.154 308 T CB -0.302 68.553 68.868 -0.021 0.000 0.862 308 T HN 0.314 nan 8.240 nan 0.000 0.441 309 E N 0.574 120.747 120.200 -0.046 0.000 2.209 309 E HA -0.040 4.309 4.350 -0.001 0.000 0.196 309 E C 1.920 178.473 176.600 -0.078 0.000 0.993 309 E CA 0.952 57.319 56.400 -0.054 0.000 0.819 309 E CB -0.381 29.297 29.700 -0.036 0.000 0.745 309 E HN 0.485 nan 8.360 nan 0.000 0.477 310 L N -0.884 120.291 121.223 -0.079 0.000 2.221 310 L HA -0.021 4.318 4.340 -0.001 0.000 0.202 310 L C 2.255 179.035 176.870 -0.150 0.000 1.074 310 L CA 1.226 56.001 54.840 -0.109 0.000 0.795 310 L CB -0.358 41.655 42.059 -0.077 0.000 0.960 310 L HN 0.134 nan 8.230 nan 0.000 0.458 311 T N 0.743 115.232 114.554 -0.108 0.000 2.737 311 T HA -0.234 4.115 4.350 -0.001 0.000 0.269 311 T C 1.711 176.330 174.700 -0.135 0.000 1.040 311 T CA 1.534 63.573 62.100 -0.102 0.000 1.142 311 T CB -0.225 68.609 68.868 -0.057 0.000 0.861 311 T HN 0.154 nan 8.240 nan 0.000 0.456 312 L N 0.076 121.218 121.223 -0.135 0.000 2.478 312 L HA 0.152 4.491 4.340 -0.001 0.000 0.223 312 L C 1.559 178.293 176.870 -0.227 0.000 1.140 312 L CA 1.522 56.282 54.840 -0.134 0.000 0.842 312 L CB -0.128 41.869 42.059 -0.104 0.000 0.953 312 L HN 0.009 nan 8.230 nan 0.000 0.452 313 K N -1.590 118.591 120.400 -0.364 0.000 2.438 313 K HA 0.189 4.509 4.320 -0.001 0.000 0.206 313 K C 1.181 176.964 176.600 -1.363 0.000 1.081 313 K CA 0.057 55.943 56.287 -0.668 0.000 1.053 313 K CB 0.776 33.103 32.500 -0.288 0.000 0.908 313 K HN 0.411 nan 8.250 nan 0.000 0.556 314 Q N 0.356 119.647 119.800 -0.848 0.000 2.387 314 Q HA 0.017 4.356 4.340 -0.001 0.000 0.208 314 Q C 0.724 176.507 176.000 -0.362 0.000 0.935 314 Q CA 0.706 56.162 55.803 -0.579 0.000 0.891 314 Q CB 0.433 29.030 28.738 -0.235 0.000 1.007 314 Q HN 0.111 nan 8.270 nan 0.000 0.548 315 D N -0.233 120.036 120.400 -0.218 0.000 2.348 315 D HA -0.008 4.631 4.640 -0.001 0.000 0.211 315 D C -0.575 175.811 176.300 0.143 0.000 0.998 315 D CA 0.184 54.191 54.000 0.012 0.000 0.873 315 D CB 0.156 40.962 40.800 0.009 0.000 0.925 315 D HN 0.133 nan 8.370 nan 0.000 0.524 316 Y N -0.008 120.295 120.300 0.005 0.000 3.001 316 Y HA -0.107 4.442 4.550 -0.001 0.000 0.199 316 Y C 1.115 177.022 175.900 0.011 0.000 1.320 316 Y CA 0.483 58.586 58.100 0.005 0.000 0.974 316 Y CB -1.798 36.664 38.460 0.004 0.000 1.291 316 Y HN 0.137 nan 8.280 nan 0.000 0.465 317 G N 0.416 109.278 108.800 0.103 0.000 2.465 317 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.230 317 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.230 317 G C -0.034 174.904 174.900 0.064 0.000 1.324 317 G CA -0.352 44.800 45.100 0.087 0.000 0.878 317 G HN 0.432 nan 8.290 nan 0.000 0.497 318 Q N 0.852 120.676 119.800 0.040 0.000 2.189 318 Q HA 0.344 4.684 4.340 -0.001 0.000 0.221 318 Q C 1.196 177.227 176.000 0.052 0.000 0.848 318 Q CA 0.221 56.045 55.803 0.035 0.000 1.007 318 Q CB 0.508 29.251 28.738 0.008 0.000 1.116 318 Q HN 1.467 nan 8.270 nan 0.000 0.481 319 S N -1.645 114.107 115.700 0.087 0.000 3.572 319 S HA -0.157 4.312 4.470 -0.001 0.000 0.394 319 S C 0.758 175.436 174.600 0.130 0.000 0.923 319 S CA 0.309 58.599 58.200 0.150 0.000 1.291 319 S CB -2.274 61.009 63.200 0.138 0.000 0.914 319 S HN 0.280 nan 8.310 nan 0.000 0.545 320 V N 0.098 120.048 119.914 0.060 0.000 2.469 320 V HA -0.223 3.896 4.120 -0.001 0.000 0.251 320 V C 2.302 178.391 176.094 -0.008 0.000 1.064 320 V CA 2.475 64.756 62.300 -0.032 0.000 1.066 320 V CB -1.111 30.622 31.823 -0.152 0.000 0.667 320 V HN 0.888 nan 8.190 nan 0.000 0.461 321 W N 0.271 121.549 121.300 -0.036 0.000 2.290 321 W HA -0.311 4.348 4.660 -0.002 0.000 0.311 321 W C 2.618 179.119 176.519 -0.031 0.000 1.238 321 W CA 1.980 59.293 57.345 -0.054 0.000 1.255 321 W CB -0.959 28.464 29.460 -0.062 0.000 1.145 321 W HN 0.233 nan 8.180 nan 0.000 0.506 322 A N 0.400 123.354 122.820 0.223 0.000 1.873 322 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 322 A C 1.868 179.514 177.584 0.103 0.000 1.193 322 A CA 2.104 54.221 52.037 0.134 0.000 0.629 322 A CB -0.928 18.130 19.000 0.096 0.000 0.826 322 A HN 0.411 nan 8.150 nan 0.000 0.447 323 E N -0.269 119.977 120.200 0.077 0.000 2.153 323 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 323 E C 1.979 178.628 176.600 0.082 0.000 0.988 323 E CA 1.034 57.471 56.400 0.060 0.000 0.811 323 E CB -0.326 29.393 29.700 0.031 0.000 0.746 323 E HN 0.664 nan 8.360 nan 0.000 0.466 324 L N 0.668 121.937 121.223 0.076 0.000 2.141 324 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 324 L C 2.608 179.598 176.870 0.202 0.000 1.094 324 L CA 1.064 55.978 54.840 0.123 0.000 0.763 324 L CB -0.306 41.726 42.059 -0.045 0.000 0.908 324 L HN 0.165 nan 8.230 nan 0.000 0.437 325 E N 0.313 120.606 120.200 0.155 0.000 2.028 325 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 325 E C 2.185 178.874 176.600 0.148 0.000 0.988 325 E CA 1.129 57.624 56.400 0.158 0.000 0.799 325 E CB -0.168 29.607 29.700 0.124 0.000 0.755 325 E HN 0.396 nan 8.360 nan 0.000 0.447 326 G N 1.293 110.163 108.800 0.117 0.000 2.432 326 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 326 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 326 G C 1.551 176.511 174.900 0.100 0.000 1.135 326 G CA 0.550 45.709 45.100 0.098 0.000 0.767 326 G HN 0.279 nan 8.290 nan 0.000 0.550 327 L N 1.282 122.575 121.223 0.116 0.000 2.072 327 L HA -0.076 4.264 4.340 -0.001 0.000 0.205 327 L C 3.230 180.155 176.870 0.092 0.000 1.079 327 L CA 1.662 56.562 54.840 0.100 0.000 0.752 327 L CB -0.219 41.915 42.059 0.125 0.000 0.906 327 L HN 0.398 nan 8.230 nan 0.000 0.436 328 S N -0.523 115.277 115.700 0.167 0.000 2.442 328 S HA -0.151 4.319 4.470 -0.001 0.000 0.236 328 S C 1.789 176.424 174.600 0.060 0.000 1.007 328 S CA 0.879 59.159 58.200 0.134 0.000 0.965 328 S CB -0.567 62.837 63.200 0.339 0.000 0.773 328 S HN 0.447 nan 8.310 nan 0.000 0.504 329 L N 0.203 121.479 121.223 0.088 0.000 2.270 329 L HA 0.162 4.501 4.340 -0.001 0.000 0.210 329 L C 2.472 179.375 176.870 0.055 0.000 1.104 329 L CA 0.355 55.254 54.840 0.098 0.000 0.804 329 L CB -0.380 41.778 42.059 0.166 0.000 0.937 329 L HN 0.297 nan 8.230 nan 0.000 0.450 330 L N 0.329 121.573 121.223 0.035 0.000 2.240 330 L HA -0.065 4.274 4.340 -0.001 0.000 0.211 330 L C 2.011 178.857 176.870 -0.041 0.000 1.106 330 L CA 1.525 56.375 54.840 0.017 0.000 0.793 330 L CB -0.339 41.733 42.059 0.021 0.000 0.927 330 L HN 0.304 nan 8.230 nan 0.000 0.446 331 L N -1.532 119.645 121.223 -0.077 0.000 2.650 331 L HA -0.077 4.262 4.340 -0.001 0.000 0.235 331 L C 1.585 178.362 176.870 -0.154 0.000 1.149 331 L CA -0.184 54.593 54.840 -0.106 0.000 0.887 331 L CB -0.408 41.577 42.059 -0.122 0.000 1.021 331 L HN 0.313 nan 8.230 nan 0.000 0.441 332 C N -2.611 116.535 119.300 -0.256 0.000 3.685 332 C HA 0.253 4.712 4.460 -0.001 0.000 0.513 332 C C 0.797 175.518 174.990 -0.449 0.000 1.448 332 C CA -0.394 58.379 59.018 -0.408 0.000 2.275 332 C CB 0.084 27.465 27.740 -0.598 0.000 3.373 332 C HN 0.344 nan 8.230 nan 0.000 0.627 333 H N 1.190 120.262 119.070 0.003 0.000 2.622 333 H HA 0.360 4.915 4.556 -0.002 0.000 0.363 333 H C -0.660 174.669 175.328 0.002 0.000 1.151 333 H CA -0.322 55.728 56.048 0.004 0.000 1.184 333 H CB 0.788 30.555 29.762 0.008 0.000 1.643 333 H HN 0.197 nan 8.280 nan 0.000 0.531 334 K N 3.295 123.768 120.400 0.122 0.000 2.416 334 K HA 0.141 4.460 4.320 -0.001 0.000 0.283 334 K C -1.960 174.677 176.600 0.061 0.000 1.037 334 K CA -1.113 55.212 56.287 0.063 0.000 0.995 334 K CB 0.224 32.751 32.500 0.044 0.000 0.938 334 K HN 0.430 nan 8.250 nan 0.000 0.475 335 P HA 0.377 nan 4.420 nan 0.000 0.284 335 P C -0.600 176.714 177.300 0.023 0.000 1.287 335 P CA -0.632 62.489 63.100 0.035 0.000 0.824 335 P CB 1.045 32.762 31.700 0.029 0.000 1.180 336 L N -0.918 120.316 121.223 0.019 0.000 2.260 336 L HA 0.630 4.970 4.340 -0.001 0.000 0.265 336 L C 0.940 177.816 176.870 0.010 0.000 1.015 336 L CA -1.151 53.697 54.840 0.012 0.000 0.826 336 L CB 1.068 43.133 42.059 0.011 0.000 1.373 336 L HN 0.316 nan 8.230 nan 0.000 0.450 337 A N -0.147 122.677 122.820 0.007 0.000 2.797 337 A HA 0.240 4.560 4.320 -0.001 0.000 0.287 337 A C -0.424 177.163 177.584 0.006 0.000 1.369 337 A CA -0.215 51.825 52.037 0.005 0.000 0.968 337 A CB -0.861 18.141 19.000 0.003 0.000 1.069 337 A HN 0.627 nan 8.150 nan 0.000 0.571 338 D N 0.000 120.404 120.400 0.007 0.000 6.856 338 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 338 D CA 0.000 54.004 54.000 0.007 0.000 0.868 338 D CB 0.000 40.804 40.800 0.007 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683