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 2j9o_1_B DATA FIRST_RESID 10 DATA SEQUENCE TLPPERPLTN LQQQIQQLVS RQPNLTAGLY FFNLDSGASL NVGGDQVFPA DATA SEQUENCE ASTIKFPILV AFFKAVDEGR VTLQERLTMR PDLIAPEAGT LQYQKPNSQY DATA SEQUENCE AALEVAELMI TISDNTATNM IIDRLGGAAE LNQQFQEWGL ENTVINNPEP DATA SEQUENCE DMKGTNTTSP RDLATLMLKI GQGEILSPRS RDRLLDIMRR TVTNTLLPAG DATA SEQUENCE LGKGATIAHK TGDIGIVVGD AGMVDMPNGQ RYVAAMMVKR PYNDPRGSEL DATA SEQUENCE IRQVSRMVYQ AFEKLS 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.735 174.700 0.059 0.000 1.109 10 T CA 0.000 62.123 62.100 0.039 0.000 1.349 10 T CB 0.000 68.886 68.868 0.031 0.000 0.612 11 L N 4.422 125.695 121.223 0.085 0.000 2.436 11 L HA 0.477 4.817 4.340 0.001 0.000 0.265 11 L C -1.300 175.660 176.870 0.150 0.000 1.168 11 L CA -1.571 53.359 54.840 0.150 0.000 0.815 11 L CB -0.294 41.896 42.059 0.219 0.000 1.109 11 L HN 0.477 nan 8.230 nan 0.000 0.462 12 P HA 0.308 nan 4.420 nan 0.000 0.274 12 P C -2.670 174.772 177.300 0.237 0.000 1.246 12 P CA -1.272 61.917 63.100 0.148 0.000 0.795 12 P CB -0.230 31.518 31.700 0.079 0.000 1.006 13 P HA 0.171 nan 4.420 nan 0.000 0.274 13 P C -0.322 177.136 177.300 0.263 0.000 1.237 13 P CA -0.156 63.041 63.100 0.162 0.000 0.793 13 P CB 0.619 32.376 31.700 0.094 0.000 0.977 14 E N 1.357 121.708 120.200 0.252 0.000 2.480 14 E HA 0.019 4.369 4.350 0.001 0.000 0.258 14 E C -0.025 176.688 176.600 0.187 0.000 0.984 14 E CA 0.486 57.072 56.400 0.310 0.000 0.930 14 E CB 0.145 29.981 29.700 0.227 0.000 0.936 14 E HN 0.242 nan 8.360 nan 0.000 0.466 15 R N 4.466 125.062 120.500 0.160 0.000 2.415 15 R HA 0.250 4.590 4.340 0.001 0.000 0.292 15 R C -2.530 173.815 176.300 0.075 0.000 1.295 15 R CA -2.026 54.125 56.100 0.086 0.000 1.137 15 R CB 1.066 31.392 30.300 0.044 0.000 1.135 15 R HN 0.312 nan 8.270 nan 0.000 0.560 16 P HA -0.065 nan 4.420 nan 0.000 0.262 16 P C -0.335 176.987 177.300 0.037 0.000 1.182 16 P CA 0.165 63.304 63.100 0.065 0.000 0.761 16 P CB 0.658 32.396 31.700 0.064 0.000 0.795 17 L N 3.436 124.675 121.223 0.027 0.000 2.404 17 L HA 0.063 4.403 4.340 0.001 0.000 0.277 17 L C 1.819 178.682 176.870 -0.012 0.000 1.184 17 L CA -0.033 54.808 54.840 0.002 0.000 1.013 17 L CB -0.488 41.563 42.059 -0.013 0.000 1.318 17 L HN 0.505 nan 8.230 nan 0.000 0.435 18 T N -2.045 112.507 114.554 -0.002 0.000 2.821 18 T HA -0.131 4.220 4.350 0.001 0.000 0.267 18 T C 1.538 176.231 174.700 -0.013 0.000 1.046 18 T CA 0.886 62.986 62.100 -0.001 0.000 1.139 18 T CB -0.011 68.861 68.868 0.007 0.000 0.871 18 T HN 0.445 nan 8.240 nan 0.000 0.454 19 N N 1.331 120.019 118.700 -0.020 0.000 2.135 19 N HA 0.034 4.774 4.740 0.001 0.000 0.186 19 N C 1.827 177.312 175.510 -0.042 0.000 1.027 19 N CA 0.915 53.949 53.050 -0.026 0.000 0.849 19 N CB -0.561 37.910 38.487 -0.027 0.000 1.002 19 N HN 0.268 nan 8.380 nan 0.000 0.425 20 L N 1.974 123.161 121.223 -0.060 0.000 2.046 20 L HA -0.145 4.196 4.340 0.001 0.000 0.208 20 L C 2.423 179.241 176.870 -0.087 0.000 1.077 20 L CA 1.658 56.442 54.840 -0.093 0.000 0.747 20 L CB -0.773 41.203 42.059 -0.139 0.000 0.896 20 L HN 0.187 nan 8.230 nan 0.000 0.432 21 Q N -1.101 118.661 119.800 -0.064 0.000 2.096 21 Q HA -0.281 4.059 4.340 0.001 0.000 0.204 21 Q C 2.222 178.209 176.000 -0.023 0.000 0.982 21 Q CA 2.069 57.848 55.803 -0.041 0.000 0.850 21 Q CB -0.083 28.649 28.738 -0.010 0.000 0.901 21 Q HN 0.659 nan 8.270 nan 0.000 0.422 22 Q N -0.207 119.582 119.800 -0.019 0.000 2.096 22 Q HA -0.237 4.104 4.340 0.001 0.000 0.204 22 Q C 2.148 178.137 176.000 -0.018 0.000 0.982 22 Q CA 1.807 57.603 55.803 -0.012 0.000 0.850 22 Q CB -0.031 28.701 28.738 -0.010 0.000 0.901 22 Q HN 0.487 nan 8.270 nan 0.000 0.422 23 Q N 0.183 119.964 119.800 -0.032 0.000 2.096 23 Q HA -0.166 4.174 4.340 0.001 0.000 0.204 23 Q C 2.066 178.044 176.000 -0.037 0.000 0.982 23 Q CA 1.230 57.011 55.803 -0.037 0.000 0.850 23 Q CB -0.126 28.580 28.738 -0.053 0.000 0.901 23 Q HN 0.429 nan 8.270 nan 0.000 0.422 24 I N 0.262 120.804 120.570 -0.047 0.000 2.202 24 I HA -0.282 3.888 4.170 0.001 0.000 0.242 24 I C 2.573 178.685 176.117 -0.009 0.000 1.091 24 I CA 1.032 62.307 61.300 -0.041 0.000 1.368 24 I CB -0.198 37.763 38.000 -0.064 0.000 1.058 24 I HN 0.206 nan 8.210 nan 0.000 0.410 25 Q N 0.871 120.672 119.800 0.001 0.000 2.061 25 Q HA -0.256 4.084 4.340 0.001 0.000 0.204 25 Q C 2.189 178.197 176.000 0.014 0.000 0.984 25 Q CA 1.838 57.652 55.803 0.017 0.000 0.846 25 Q CB -0.187 28.563 28.738 0.020 0.000 0.902 25 Q HN 0.394 nan 8.270 nan 0.000 0.421 26 Q N -0.383 119.419 119.800 0.004 0.000 2.079 26 Q HA -0.114 4.227 4.340 0.001 0.000 0.200 26 Q C 2.116 178.117 176.000 0.003 0.000 0.974 26 Q CA 1.113 56.918 55.803 0.003 0.000 0.840 26 Q CB -0.533 28.204 28.738 -0.003 0.000 0.898 26 Q HN 0.397 nan 8.270 nan 0.000 0.430 27 L N 0.991 122.212 121.223 -0.003 0.000 2.012 27 L HA -0.167 4.173 4.340 0.001 0.000 0.210 27 L C 2.351 179.225 176.870 0.007 0.000 1.073 27 L CA 1.653 56.491 54.840 -0.004 0.000 0.748 27 L CB -0.802 41.248 42.059 -0.014 0.000 0.891 27 L HN 0.155 nan 8.230 nan 0.000 0.431 28 V N -4.186 115.737 119.914 0.015 0.000 2.358 28 V HA -0.156 3.964 4.120 0.001 0.000 0.246 28 V C 2.289 178.400 176.094 0.029 0.000 1.047 28 V CA 1.848 64.165 62.300 0.028 0.000 1.035 28 V CB -1.386 30.462 31.823 0.043 0.000 0.658 28 V HN 0.425 nan 8.190 nan 0.000 0.452 29 S N 1.383 117.098 115.700 0.026 0.000 2.447 29 S HA -0.095 4.375 4.470 0.001 0.000 0.233 29 S C 1.805 176.416 174.600 0.019 0.000 1.006 29 S CA 1.557 59.772 58.200 0.025 0.000 0.957 29 S CB -0.454 62.759 63.200 0.022 0.000 0.773 29 S HN 0.890 nan 8.310 nan 0.000 0.507 30 R N 1.073 121.582 120.500 0.015 0.000 2.356 30 R HA 0.176 4.517 4.340 0.001 0.000 0.234 30 R C -0.296 176.012 176.300 0.014 0.000 0.929 30 R CA 0.042 56.150 56.100 0.012 0.000 1.084 30 R CB -0.046 30.258 30.300 0.008 0.000 1.105 30 R HN 0.232 nan 8.270 nan 0.000 0.515 31 Q N 1.596 121.407 119.800 0.018 0.000 2.644 31 Q HA 0.209 4.549 4.340 0.001 0.000 0.245 31 Q C -2.099 173.917 176.000 0.026 0.000 1.064 31 Q CA -1.870 53.946 55.803 0.021 0.000 0.860 31 Q CB 1.905 30.656 28.738 0.022 0.000 1.145 31 Q HN 0.130 nan 8.270 nan 0.000 0.515 32 P HA -0.090 nan 4.420 nan 0.000 0.222 32 P C 0.537 177.854 177.300 0.029 0.000 1.153 32 P CA 0.826 63.941 63.100 0.025 0.000 0.798 32 P CB 0.489 32.201 31.700 0.020 0.000 0.796 33 N N -0.179 118.538 118.700 0.029 0.000 2.515 33 N HA 0.043 4.783 4.740 0.001 0.000 0.185 33 N C 0.651 176.185 175.510 0.039 0.000 1.109 33 N CA 0.503 53.573 53.050 0.033 0.000 0.903 33 N CB -0.041 38.465 38.487 0.032 0.000 0.969 33 N HN 0.302 nan 8.380 nan 0.000 0.450 34 L N 0.493 121.741 121.223 0.042 0.000 2.309 34 L HA 0.373 4.714 4.340 0.001 0.000 0.282 34 L C 0.417 177.329 176.870 0.070 0.000 1.036 34 L CA -0.638 54.234 54.840 0.054 0.000 0.806 34 L CB 1.825 43.911 42.059 0.045 0.000 1.220 34 L HN -0.097 nan 8.230 nan 0.000 0.429 35 T N 0.115 114.731 114.554 0.103 0.000 2.840 35 T HA 0.793 5.143 4.350 0.001 0.000 0.287 35 T C -0.591 174.253 174.700 0.242 0.000 0.991 35 T CA -0.592 61.593 62.100 0.142 0.000 0.964 35 T CB 1.732 70.667 68.868 0.112 0.000 0.954 35 T HN 0.708 nan 8.240 nan 0.000 0.438 36 A N 2.581 125.531 122.820 0.217 0.000 2.340 36 A HA 0.986 5.306 4.320 0.001 0.000 0.331 36 A C 0.282 178.024 177.584 0.263 0.000 1.140 36 A CA -0.700 51.439 52.037 0.169 0.000 0.801 36 A CB 1.409 20.460 19.000 0.085 0.000 1.234 36 A HN 1.436 nan 8.150 nan 0.000 0.469 37 G N 0.099 108.930 108.800 0.053 0.000 2.638 37 G HA2 0.728 4.689 3.960 0.001 0.000 0.302 37 G HA3 0.728 4.689 3.960 0.001 0.000 0.302 37 G C -1.213 173.671 174.900 -0.027 0.000 1.365 37 G CA -0.436 44.732 45.100 0.113 0.000 0.987 37 G HN 1.681 nan 8.290 nan 0.000 0.495 38 L N -0.497 120.790 121.223 0.106 0.000 2.505 38 L HA 0.852 5.192 4.340 0.001 0.000 0.259 38 L C -1.774 175.247 176.870 0.251 0.000 0.952 38 L CA -1.323 53.600 54.840 0.138 0.000 0.840 38 L CB 2.087 44.287 42.059 0.235 0.000 1.358 38 L HN 0.531 nan 8.230 nan 0.000 0.409 39 Y N 2.401 122.723 120.300 0.037 0.000 2.396 39 Y HA 0.809 5.359 4.550 0.001 0.000 0.332 39 Y C -2.037 173.861 175.900 -0.003 0.000 1.034 39 Y CA -1.034 57.125 58.100 0.098 0.000 1.057 39 Y CB 1.745 40.235 38.460 0.050 0.000 1.220 39 Y HN 0.599 nan 8.280 nan 0.000 0.440 40 F N 6.646 126.288 119.950 -0.513 0.000 2.551 40 F HA 0.627 5.155 4.527 0.000 0.000 0.316 40 F C -1.324 174.298 175.800 -0.296 0.000 1.089 40 F CA -1.113 56.752 58.000 -0.226 0.000 0.915 40 F CB 2.051 40.991 39.000 -0.100 0.000 1.186 40 F HN 0.384 nan 8.300 nan 0.000 0.456 41 F N 3.424 123.398 119.950 0.040 0.000 2.630 41 F HA 0.361 4.888 4.527 0.000 0.000 0.325 41 F C -1.187 174.690 175.800 0.129 0.000 1.184 41 F CA -0.742 57.284 58.000 0.043 0.000 1.011 41 F CB 1.074 40.130 39.000 0.093 0.000 1.268 41 F HN 0.421 nan 8.300 nan 0.000 0.480 42 N N 5.886 124.137 118.700 -0.748 0.000 2.422 42 N HA 0.165 4.905 4.740 0.001 0.000 0.264 42 N C 0.413 175.327 175.510 -0.993 0.000 1.063 42 N CA -0.070 52.516 53.050 -0.774 0.000 0.959 42 N CB 1.372 39.175 38.487 -1.140 0.000 1.087 42 N HN 0.825 nan 8.380 nan 0.000 0.483 43 L N 2.971 123.897 121.223 -0.495 0.000 2.376 43 L HA 0.010 4.351 4.340 0.001 0.000 0.219 43 L C 1.702 178.442 176.870 -0.217 0.000 1.133 43 L CA 1.077 55.758 54.840 -0.265 0.000 0.816 43 L CB -0.082 41.971 42.059 -0.011 0.000 0.933 43 L HN 0.571 nan 8.230 nan 0.000 0.449 44 D N -1.677 118.562 120.400 -0.268 0.000 2.269 44 D HA -0.017 4.623 4.640 0.001 0.000 0.220 44 D C 2.069 178.241 176.300 -0.213 0.000 0.962 44 D CA 1.476 55.361 54.000 -0.192 0.000 0.884 44 D CB 0.262 40.960 40.800 -0.170 0.000 1.023 44 D HN 0.366 nan 8.370 nan 0.000 0.484 45 S N -0.582 114.929 115.700 -0.315 0.000 2.524 45 S HA 0.253 4.723 4.470 0.001 0.000 0.216 45 S C 1.815 176.270 174.600 -0.242 0.000 0.987 45 S CA 0.846 58.887 58.200 -0.264 0.000 0.909 45 S CB 0.734 63.746 63.200 -0.314 0.000 0.781 45 S HN 0.291 nan 8.310 nan 0.000 0.521 46 G N 1.353 109.929 108.800 -0.373 0.000 2.189 46 G HA2 -0.207 3.754 3.960 0.001 0.000 0.267 46 G HA3 -0.207 3.754 3.960 0.001 0.000 0.267 46 G C 0.356 175.125 174.900 -0.219 0.000 0.975 46 G CA 0.115 45.047 45.100 -0.280 0.000 0.644 46 G HN 1.400 nan 8.290 nan 0.000 0.537 47 A N 0.098 122.728 122.820 -0.316 0.000 2.540 47 A HA 0.614 4.934 4.320 0.001 0.000 0.239 47 A C 0.851 178.422 177.584 -0.022 0.000 1.061 47 A CA 1.336 53.289 52.037 -0.141 0.000 0.758 47 A CB 0.233 19.140 19.000 -0.156 0.000 0.991 47 A HN 2.093 nan 8.150 nan 0.000 0.502 48 S N 2.170 117.935 115.700 0.108 0.000 2.569 48 S HA 0.805 5.276 4.470 0.001 0.000 0.280 48 S C -1.059 173.585 174.600 0.072 0.000 1.111 48 S CA -0.866 57.417 58.200 0.139 0.000 0.887 48 S CB 1.369 64.715 63.200 0.243 0.000 1.095 48 S HN 0.563 nan 8.310 nan 0.000 0.476 49 L N 2.567 123.802 121.223 0.020 0.000 2.408 49 L HA 0.649 4.990 4.340 0.001 0.000 0.268 49 L C -0.903 176.012 176.870 0.075 0.000 0.986 49 L CA -0.378 54.477 54.840 0.024 0.000 0.820 49 L CB 1.789 43.815 42.059 -0.055 0.000 1.303 49 L HN 0.992 nan 8.230 nan 0.000 0.411 50 N N 2.601 121.386 118.700 0.141 0.000 2.621 50 N HA 0.328 5.069 4.740 0.001 0.000 0.271 50 N C -1.815 173.801 175.510 0.178 0.000 1.181 50 N CA -0.092 53.104 53.050 0.243 0.000 0.805 50 N CB 1.605 40.297 38.487 0.341 0.000 1.351 50 N HN 0.237 nan 8.380 nan 0.000 0.539 51 V N 2.025 122.042 119.914 0.172 0.000 2.325 51 V HA 0.559 4.679 4.120 0.001 0.000 0.280 51 V C 1.265 177.456 176.094 0.161 0.000 1.016 51 V CA -0.124 62.258 62.300 0.136 0.000 0.818 51 V CB 0.897 32.781 31.823 0.102 0.000 1.019 51 V HN 0.815 nan 8.190 nan 0.000 0.434 52 G N 3.921 112.817 108.800 0.160 0.000 2.179 52 G HA2 -0.249 3.711 3.960 0.001 0.000 0.257 52 G HA3 -0.249 3.711 3.960 0.001 0.000 0.257 52 G C 1.031 176.076 174.900 0.242 0.000 1.010 52 G CA 0.598 45.815 45.100 0.196 0.000 0.736 52 G HN 1.180 nan 8.290 nan 0.000 0.513 53 G N -0.408 108.522 108.800 0.216 0.000 2.471 53 G HA2 0.049 4.010 3.960 0.001 0.000 0.219 53 G HA3 0.049 4.010 3.960 0.001 0.000 0.219 53 G C 1.035 176.022 174.900 0.145 0.000 1.125 53 G CA 1.238 46.468 45.100 0.216 0.000 0.775 53 G HN 0.533 nan 8.290 nan 0.000 0.548 54 D N 0.033 120.504 120.400 0.118 0.000 2.349 54 D HA 0.050 4.691 4.640 0.001 0.000 0.214 54 D C 0.579 176.934 176.300 0.092 0.000 1.063 54 D CA 0.159 54.200 54.000 0.069 0.000 0.847 54 D CB 0.373 41.190 40.800 0.029 0.000 0.933 54 D HN 0.201 nan 8.370 nan 0.000 0.513 55 Q N 0.970 120.862 119.800 0.154 0.000 2.373 55 Q HA 0.172 4.513 4.340 0.001 0.000 0.255 55 Q C 0.195 176.258 176.000 0.105 0.000 0.980 55 Q CA -0.185 55.665 55.803 0.077 0.000 0.882 55 Q CB 1.978 30.739 28.738 0.039 0.000 1.249 55 Q HN -0.055 nan 8.270 nan 0.000 0.438 56 V N 3.398 123.272 119.914 -0.066 0.000 2.649 56 V HA 0.323 4.443 4.120 0.001 0.000 0.292 56 V C -0.150 175.806 176.094 -0.230 0.000 1.055 56 V CA 0.123 62.408 62.300 -0.026 0.000 1.023 56 V CB 0.056 31.858 31.823 -0.036 0.000 0.992 56 V HN 0.509 nan 8.190 nan 0.000 0.480 57 F N 3.269 123.226 119.950 0.012 0.000 2.613 57 F HA 0.543 5.070 4.527 0.000 0.000 0.314 57 F C -2.409 173.397 175.800 0.010 0.000 1.075 57 F CA -2.611 55.396 58.000 0.012 0.000 0.945 57 F CB 2.075 41.083 39.000 0.013 0.000 1.310 57 F HN 0.285 nan 8.300 nan 0.000 0.467 58 P HA 0.063 nan 4.420 nan 0.000 0.263 58 P C -0.150 177.225 177.300 0.125 0.000 1.195 58 P CA 0.402 63.574 63.100 0.120 0.000 0.762 58 P CB 0.776 32.530 31.700 0.091 0.000 0.799 59 A N 4.522 127.393 122.820 0.085 0.000 1.968 59 A HA 0.239 4.559 4.320 0.001 0.000 0.217 59 A C 1.263 178.869 177.584 0.037 0.000 1.169 59 A CA 1.434 53.506 52.037 0.059 0.000 0.638 59 A CB -1.173 17.852 19.000 0.042 0.000 0.812 59 A HN 0.709 nan 8.150 nan 0.000 0.446 60 A N -1.423 121.418 122.820 0.035 0.000 5.798 60 A HA -0.261 4.060 4.320 0.001 0.000 0.300 60 A C 1.508 179.104 177.584 0.020 0.000 1.909 60 A CA 1.379 53.428 52.037 0.020 0.000 0.724 60 A CB -1.834 17.169 19.000 0.005 0.000 1.265 60 A HN 0.973 nan 8.150 nan 0.000 0.385 61 S N 0.205 115.913 115.700 0.013 0.000 2.547 61 S HA 0.001 4.472 4.470 0.001 0.000 0.235 61 S C 1.917 176.532 174.600 0.024 0.000 0.980 61 S CA 1.807 60.016 58.200 0.015 0.000 0.941 61 S CB -0.795 62.407 63.200 0.005 0.000 0.763 61 S HN 1.574 nan 8.310 nan 0.000 0.532 62 T N 0.179 114.749 114.554 0.027 0.000 2.881 62 T HA 0.025 4.375 4.350 0.001 0.000 0.270 62 T C 1.544 176.282 174.700 0.063 0.000 1.068 62 T CA 0.646 62.774 62.100 0.047 0.000 1.131 62 T CB -0.504 68.385 68.868 0.035 0.000 0.871 62 T HN 0.447 nan 8.240 nan 0.000 0.479 63 I N 0.469 121.055 120.570 0.027 0.000 3.001 63 I HA -0.016 4.155 4.170 0.001 0.000 0.268 63 I C 2.120 178.246 176.117 0.014 0.000 1.267 63 I CA 0.763 62.053 61.300 -0.017 0.000 1.472 63 I CB -0.116 37.880 38.000 -0.007 0.000 1.089 63 I HN 0.198 nan 8.210 nan 0.000 0.468 64 K N 0.057 120.491 120.400 0.056 0.000 2.280 64 K HA -0.214 4.107 4.320 0.001 0.000 0.202 64 K C 1.844 178.524 176.600 0.133 0.000 1.047 64 K CA 1.301 57.634 56.287 0.076 0.000 0.942 64 K CB -0.250 32.280 32.500 0.049 0.000 0.739 64 K HN 0.327 nan 8.250 nan 0.000 0.457 65 F N 2.560 122.505 119.950 -0.008 0.000 2.060 65 F HA -0.016 4.512 4.527 0.001 0.000 0.295 65 F C -1.300 174.520 175.800 0.032 0.000 1.120 65 F CA 0.184 58.185 58.000 0.002 0.000 1.205 65 F CB -1.375 37.607 39.000 -0.030 0.000 0.986 65 F HN -0.098 nan 8.300 nan 0.000 0.470 66 P HA -0.197 nan 4.420 nan 0.000 0.216 66 P C 2.110 179.498 177.300 0.148 0.000 1.150 66 P CA 2.217 65.056 63.100 -0.434 0.000 0.843 66 P CB -0.213 30.973 31.700 -0.857 0.000 0.787 67 I N -1.848 118.834 120.570 0.185 0.000 2.252 67 I HA -0.207 3.963 4.170 0.001 0.000 0.245 67 I C 2.251 178.522 176.117 0.256 0.000 1.102 67 I CA 0.902 62.384 61.300 0.302 0.000 1.385 67 I CB -0.644 37.481 38.000 0.208 0.000 1.064 67 I HN -0.075 nan 8.210 nan 0.000 0.414 68 L N 0.617 121.964 121.223 0.206 0.000 2.012 68 L HA -0.173 4.167 4.340 0.001 0.000 0.210 68 L C 2.464 179.567 176.870 0.388 0.000 1.073 68 L CA 1.750 56.746 54.840 0.259 0.000 0.748 68 L CB -0.413 41.819 42.059 0.289 0.000 0.891 68 L HN -0.019 nan 8.230 nan 0.000 0.431 69 V N 0.009 120.101 119.914 0.297 0.000 2.332 69 V HA -0.344 3.777 4.120 0.001 0.000 0.248 69 V C 2.776 179.143 176.094 0.456 0.000 1.055 69 V CA 1.729 64.190 62.300 0.268 0.000 1.038 69 V CB -1.533 30.198 31.823 -0.153 0.000 0.651 69 V HN 0.616 nan 8.190 nan 0.000 0.450 70 A N -0.426 122.742 122.820 0.580 0.000 1.902 70 A HA -0.231 4.089 4.320 0.001 0.000 0.217 70 A C 2.103 179.852 177.584 0.275 0.000 1.181 70 A CA 1.967 54.291 52.037 0.478 0.000 0.623 70 A CB -0.702 18.487 19.000 0.315 0.000 0.818 70 A HN 0.537 nan 8.150 nan 0.000 0.443 71 F N -0.255 119.756 119.950 0.101 0.000 2.069 71 F HA -0.185 4.343 4.527 0.001 0.000 0.298 71 F C 1.844 177.596 175.800 -0.081 0.000 1.113 71 F CA 1.888 59.848 58.000 -0.065 0.000 1.214 71 F CB -0.451 38.421 39.000 -0.214 0.000 0.978 71 F HN 0.202 nan 8.300 nan 0.000 0.474 72 F N 0.842 120.846 119.950 0.090 0.000 2.293 72 F HA -0.061 4.466 4.527 0.000 0.000 0.300 72 F C 2.455 178.231 175.800 -0.040 0.000 1.086 72 F CA 1.513 59.489 58.000 -0.039 0.000 1.375 72 F CB -0.847 38.215 39.000 0.103 0.000 1.045 72 F HN -0.038 nan 8.300 nan 0.000 0.516 73 K N 0.566 121.096 120.400 0.217 0.000 2.026 73 K HA -0.160 4.160 4.320 0.001 0.000 0.208 73 K C 2.295 178.929 176.600 0.056 0.000 1.048 73 K CA 1.273 57.663 56.287 0.172 0.000 0.929 73 K CB -0.298 32.374 32.500 0.288 0.000 0.713 73 K HN 0.172 nan 8.250 nan 0.000 0.439 74 A N 0.607 123.415 122.820 -0.021 0.000 1.933 74 A HA -0.109 4.212 4.320 0.001 0.000 0.218 74 A C 2.210 179.709 177.584 -0.140 0.000 1.175 74 A CA 1.634 53.616 52.037 -0.092 0.000 0.628 74 A CB -0.571 18.352 19.000 -0.128 0.000 0.814 74 A HN 0.189 nan 8.150 nan 0.000 0.444 75 V N 0.559 120.335 119.914 -0.230 0.000 2.307 75 V HA -0.229 3.891 4.120 0.001 0.000 0.245 75 V C 2.150 178.220 176.094 -0.040 0.000 1.045 75 V CA 2.231 64.426 62.300 -0.175 0.000 1.024 75 V CB -0.815 30.881 31.823 -0.211 0.000 0.651 75 V HN 0.486 nan 8.190 nan 0.000 0.449 76 D N 0.127 120.535 120.400 0.014 0.000 2.149 76 D HA -0.169 4.472 4.640 0.001 0.000 0.198 76 D C 2.043 178.352 176.300 0.016 0.000 0.990 76 D CA 1.243 55.263 54.000 0.032 0.000 0.839 76 D CB -0.178 40.656 40.800 0.056 0.000 0.948 76 D HN 0.565 nan 8.370 nan 0.000 0.460 77 E N -0.596 119.607 120.200 0.006 0.000 2.489 77 E HA 0.193 4.544 4.350 0.001 0.000 0.193 77 E C 1.155 177.749 176.600 -0.011 0.000 1.057 77 E CA 0.273 56.674 56.400 0.001 0.000 0.866 77 E CB 0.306 30.008 29.700 0.003 0.000 0.916 77 E HN 0.271 nan 8.360 nan 0.000 0.500 78 G N 1.983 110.771 108.800 -0.021 0.000 2.168 78 G HA2 -0.374 3.586 3.960 0.001 0.000 0.263 78 G HA3 -0.374 3.586 3.960 0.001 0.000 0.263 78 G C 0.947 175.829 174.900 -0.031 0.000 0.977 78 G CA 0.598 45.684 45.100 -0.023 0.000 0.659 78 G HN 0.286 nan 8.290 nan 0.000 0.533 79 R N -0.996 119.478 120.500 -0.043 0.000 2.153 79 R HA 0.316 4.656 4.340 0.001 0.000 0.218 79 R C 0.684 176.952 176.300 -0.054 0.000 1.072 79 R CA 1.215 57.288 56.100 -0.044 0.000 0.990 79 R CB 0.375 30.648 30.300 -0.044 0.000 0.889 79 R HN 0.376 nan 8.270 nan 0.000 0.452 80 V N 0.655 120.516 119.914 -0.090 0.000 2.876 80 V HA 0.254 4.374 4.120 0.001 0.000 0.312 80 V C -0.046 175.984 176.094 -0.106 0.000 1.085 80 V CA -0.923 61.314 62.300 -0.105 0.000 0.945 80 V CB 2.181 33.880 31.823 -0.206 0.000 1.017 80 V HN 0.246 nan 8.190 nan 0.000 0.428 81 T N 0.502 115.026 114.554 -0.050 0.000 2.940 81 T HA 0.628 4.978 4.350 0.001 0.000 0.288 81 T C 0.880 175.593 174.700 0.022 0.000 1.033 81 T CA -0.705 61.383 62.100 -0.020 0.000 1.033 81 T CB 1.446 70.318 68.868 0.008 0.000 1.079 81 T HN 0.336 nan 8.240 nan 0.000 0.496 82 L N 0.316 121.573 121.223 0.056 0.000 2.201 82 L HA -0.077 4.263 4.340 0.001 0.000 0.212 82 L C 2.368 179.311 176.870 0.121 0.000 1.105 82 L CA 1.194 56.114 54.840 0.134 0.000 0.775 82 L CB -0.469 41.681 42.059 0.151 0.000 0.913 82 L HN 0.684 nan 8.230 nan 0.000 0.440 83 Q N -0.489 119.359 119.800 0.080 0.000 2.352 83 Q HA 0.031 4.371 4.340 0.001 0.000 0.212 83 Q C 0.285 176.318 176.000 0.056 0.000 0.888 83 Q CA -0.094 55.749 55.803 0.066 0.000 0.934 83 Q CB 0.146 28.914 28.738 0.049 0.000 1.093 83 Q HN 0.496 nan 8.270 nan 0.000 0.523 84 E N 1.268 121.501 120.200 0.056 0.000 2.415 84 E HA 0.073 4.423 4.350 0.001 0.000 0.262 84 E C -0.416 176.215 176.600 0.052 0.000 1.038 84 E CA -0.255 56.172 56.400 0.045 0.000 0.921 84 E CB 0.642 30.366 29.700 0.040 0.000 0.950 84 E HN -0.089 nan 8.360 nan 0.000 0.438 85 R N 2.777 123.297 120.500 0.033 0.000 2.265 85 R HA 0.332 4.673 4.340 0.001 0.000 0.314 85 R C -0.316 176.007 176.300 0.037 0.000 1.053 85 R CA -0.462 55.654 56.100 0.026 0.000 0.931 85 R CB 0.480 30.777 30.300 -0.005 0.000 1.024 85 R HN 0.549 nan 8.270 nan 0.000 0.457 86 L N 1.964 123.225 121.223 0.063 0.000 2.325 86 L HA 0.425 4.765 4.340 0.001 0.000 0.278 86 L C 0.357 177.277 176.870 0.084 0.000 1.023 86 L CA -0.686 54.198 54.840 0.073 0.000 0.811 86 L CB 1.896 44.009 42.059 0.089 0.000 1.249 86 L HN 0.431 nan 8.230 nan 0.000 0.431 87 T N 3.032 117.623 114.554 0.061 0.000 2.795 87 T HA 0.286 4.636 4.350 0.001 0.000 0.282 87 T C 0.111 174.861 174.700 0.083 0.000 0.980 87 T CA -0.345 61.788 62.100 0.056 0.000 1.012 87 T CB 1.257 70.138 68.868 0.023 0.000 0.936 87 T HN 0.513 nan 8.240 nan 0.000 0.457 88 M N 5.146 124.821 119.600 0.125 0.000 3.011 88 M HA 0.196 4.676 4.480 0.001 0.000 0.292 88 M C 0.127 176.461 176.300 0.056 0.000 1.440 88 M CA -0.377 54.988 55.300 0.108 0.000 1.552 88 M CB -0.327 32.380 32.600 0.179 0.000 1.187 88 M HN 0.421 nan 8.290 nan 0.000 0.520 89 R N 3.384 123.904 120.500 0.033 0.000 2.594 89 R HA 0.145 4.486 4.340 0.001 0.000 0.272 89 R C -1.835 174.472 176.300 0.010 0.000 1.074 89 R CA -1.421 54.690 56.100 0.019 0.000 1.105 89 R CB -0.230 30.077 30.300 0.012 0.000 1.008 89 R HN 0.382 nan 8.270 nan 0.000 0.472 90 P HA -0.240 nan 4.420 nan 0.000 0.217 90 P C 0.573 177.871 177.300 -0.004 0.000 1.148 90 P CA 1.508 64.609 63.100 0.002 0.000 0.834 90 P CB 0.020 31.722 31.700 0.003 0.000 0.783 91 D N -0.820 119.579 120.400 -0.002 0.000 2.348 91 D HA -0.095 4.545 4.640 0.001 0.000 0.216 91 D C 1.525 177.821 176.300 -0.008 0.000 0.970 91 D CA 0.766 54.764 54.000 -0.005 0.000 0.889 91 D CB -0.476 40.322 40.800 -0.003 0.000 0.912 91 D HN 0.258 nan 8.370 nan 0.000 0.524 92 L N 0.332 121.550 121.223 -0.009 0.000 2.529 92 L HA 0.243 4.583 4.340 0.001 0.000 0.223 92 L C 1.152 178.004 176.870 -0.029 0.000 1.113 92 L CA -0.152 54.679 54.840 -0.015 0.000 0.861 92 L CB 0.158 42.211 42.059 -0.009 0.000 1.012 92 L HN -0.117 nan 8.230 nan 0.000 0.461 93 I N 0.911 121.461 120.570 -0.032 0.000 2.556 93 I HA 0.210 4.380 4.170 0.001 0.000 0.284 93 I C 0.408 176.491 176.117 -0.057 0.000 1.114 93 I CA 0.096 61.363 61.300 -0.055 0.000 1.418 93 I CB 0.778 38.745 38.000 -0.055 0.000 1.394 93 I HN 0.014 nan 8.210 nan 0.000 0.552 94 A N 8.644 131.417 122.820 -0.078 0.000 2.498 94 A HA 0.868 5.188 4.320 0.001 0.000 0.298 94 A C -2.646 174.886 177.584 -0.087 0.000 1.075 94 A CA -1.328 50.671 52.037 -0.063 0.000 0.714 94 A CB 1.770 20.742 19.000 -0.046 0.000 1.299 94 A HN 0.452 nan 8.150 nan 0.000 0.407 95 P HA 0.472 nan 4.420 nan 0.000 0.317 95 P C -0.371 176.914 177.300 -0.025 0.000 1.307 95 P CA 0.224 63.296 63.100 -0.047 0.000 0.749 95 P CB 0.466 32.161 31.700 -0.009 0.000 1.377 96 E N -2.603 117.605 120.200 0.013 0.000 3.148 96 E HA -0.233 4.117 4.350 0.001 0.000 0.288 96 E C 0.322 176.939 176.600 0.029 0.000 1.422 96 E CA 1.254 57.673 56.400 0.033 0.000 1.799 96 E CB -2.286 27.432 29.700 0.030 0.000 1.952 96 E HN 0.733 nan 8.360 nan 0.000 0.525 97 A N 1.193 124.025 122.820 0.020 0.000 2.511 97 A HA 0.471 4.791 4.320 0.001 0.000 0.242 97 A C 0.800 178.378 177.584 -0.010 0.000 1.069 97 A CA 1.506 53.553 52.037 0.018 0.000 0.763 97 A CB 0.050 19.055 19.000 0.007 0.000 1.001 97 A HN 1.543 nan 8.150 nan 0.000 0.498 98 G N 0.310 109.112 108.800 0.003 0.000 2.348 98 G HA2 0.366 4.326 3.960 0.001 0.000 0.606 98 G HA3 0.366 4.326 3.960 0.001 0.000 0.606 98 G C 0.114 175.009 174.900 -0.008 0.000 1.466 98 G CA 0.483 45.562 45.100 -0.036 0.000 0.950 98 G HN 1.750 nan 8.290 nan 0.000 0.657 99 T N -0.880 113.661 114.554 -0.021 0.000 3.023 99 T HA 0.220 4.570 4.350 0.001 0.000 0.249 99 T C 2.450 177.118 174.700 -0.054 0.000 1.050 99 T CA 0.991 63.124 62.100 0.055 0.000 1.088 99 T CB -0.079 68.815 68.868 0.043 0.000 0.946 99 T HN 0.475 nan 8.240 nan 0.000 0.480 100 L N 1.792 122.911 121.223 -0.174 0.000 2.131 100 L HA -0.132 4.209 4.340 0.001 0.000 0.210 100 L C 3.118 179.872 176.870 -0.193 0.000 1.092 100 L CA 1.728 56.429 54.840 -0.231 0.000 0.759 100 L CB -0.819 41.038 42.059 -0.336 0.000 0.903 100 L HN 0.504 nan 8.230 nan 0.000 0.435 101 Q N -0.441 119.166 119.800 -0.323 0.000 2.364 101 Q HA -0.212 4.129 4.340 0.001 0.000 0.209 101 Q C 1.104 176.857 176.000 -0.413 0.000 0.977 101 Q CA 1.571 57.129 55.803 -0.408 0.000 0.885 101 Q CB -0.376 28.011 28.738 -0.586 0.000 0.941 101 Q HN 0.505 nan 8.270 nan 0.000 0.464 102 Y N 0.777 121.075 120.300 -0.003 0.000 2.468 102 Y HA 0.265 4.816 4.550 0.000 0.000 0.268 102 Y C 0.730 176.646 175.900 0.026 0.000 1.177 102 Y CA -0.339 57.767 58.100 0.009 0.000 1.265 102 Y CB 0.274 38.737 38.460 0.004 0.000 1.103 102 Y HN 0.064 nan 8.280 nan 0.000 0.522 103 Q N 0.540 120.410 119.800 0.116 0.000 2.169 103 Q HA 0.256 4.597 4.340 0.001 0.000 0.234 103 Q C 0.009 176.070 176.000 0.102 0.000 0.980 103 Q CA -0.731 55.150 55.803 0.131 0.000 0.941 103 Q CB 0.936 29.791 28.738 0.196 0.000 1.199 103 Q HN -0.004 nan 8.270 nan 0.000 0.496 104 K N 1.529 121.987 120.400 0.096 0.000 2.270 104 K HA 0.324 4.644 4.320 0.001 0.000 0.276 104 K C -2.273 174.365 176.600 0.063 0.000 1.023 104 K CA -1.904 54.422 56.287 0.064 0.000 0.955 104 K CB -0.547 31.980 32.500 0.045 0.000 0.975 104 K HN 0.294 nan 8.250 nan 0.000 0.471 105 P HA -0.005 nan 4.420 nan 0.000 0.265 105 P C -0.112 177.208 177.300 0.033 0.000 1.187 105 P CA 0.345 63.467 63.100 0.037 0.000 0.766 105 P CB 0.339 32.053 31.700 0.022 0.000 0.820 106 N N -1.704 117.018 118.700 0.037 0.000 2.909 106 N HA -0.137 4.603 4.740 0.001 0.000 0.242 106 N C -0.296 175.213 175.510 -0.000 0.000 0.975 106 N CA 1.239 54.301 53.050 0.021 0.000 0.921 106 N CB -1.946 36.545 38.487 0.007 0.000 1.112 106 N HN 0.605 nan 8.380 nan 0.000 0.581 107 S N 0.062 115.771 115.700 0.014 0.000 2.573 107 S HA 0.322 4.793 4.470 0.001 0.000 0.277 107 S C 0.288 174.758 174.600 -0.218 0.000 1.346 107 S CA -0.174 57.966 58.200 -0.099 0.000 1.034 107 S CB 1.733 64.906 63.200 -0.044 0.000 0.879 107 S HN 0.204 nan 8.310 nan 0.000 0.528 108 Q N 0.669 120.168 119.800 -0.501 0.000 2.377 108 Q HA 0.585 4.925 4.340 0.001 0.000 0.271 108 Q C -1.717 173.779 176.000 -0.841 0.000 1.077 108 Q CA -0.600 54.943 55.803 -0.434 0.000 0.820 108 Q CB 1.883 30.499 28.738 -0.204 0.000 1.347 108 Q HN 0.791 nan 8.270 nan 0.000 0.444 109 Y N -0.652 119.648 120.300 0.000 0.000 2.534 109 Y HA 0.527 5.078 4.550 0.001 0.000 0.345 109 Y C -0.254 175.649 175.900 0.006 0.000 1.031 109 Y CA -1.157 56.943 58.100 -0.000 0.000 1.022 109 Y CB 1.694 40.148 38.460 -0.011 0.000 1.292 109 Y HN 0.721 nan 8.280 nan 0.000 0.459 110 A N 1.148 124.054 122.820 0.143 0.000 2.511 110 A HA 0.461 4.781 4.320 0.001 0.000 0.242 110 A C 1.315 178.965 177.584 0.109 0.000 1.069 110 A CA 0.367 52.467 52.037 0.104 0.000 0.763 110 A CB -0.022 19.032 19.000 0.091 0.000 1.001 110 A HN 1.133 nan 8.150 nan 0.000 0.498 111 A N 2.177 125.066 122.820 0.115 0.000 1.917 111 A HA -0.121 4.199 4.320 0.001 0.000 0.219 111 A C 1.958 179.572 177.584 0.051 0.000 1.182 111 A CA 1.939 54.054 52.037 0.130 0.000 0.633 111 A CB -0.606 18.551 19.000 0.262 0.000 0.819 111 A HN 1.267 nan 8.150 nan 0.000 0.448 112 L N 0.228 121.529 121.223 0.131 0.000 2.012 112 L HA -0.187 4.154 4.340 0.001 0.000 0.210 112 L C 2.186 179.035 176.870 -0.035 0.000 1.073 112 L CA 2.530 57.412 54.840 0.071 0.000 0.748 112 L CB -0.859 41.296 42.059 0.161 0.000 0.891 112 L HN 0.558 nan 8.230 nan 0.000 0.431 113 E N -1.110 119.097 120.200 0.012 0.000 2.085 113 E HA -0.221 4.130 4.350 0.001 0.000 0.194 113 E C 2.130 178.685 176.600 -0.076 0.000 0.994 113 E CA 1.687 58.087 56.400 -0.001 0.000 0.801 113 E CB -0.281 29.459 29.700 0.067 0.000 0.743 113 E HN 0.424 nan 8.360 nan 0.000 0.453 114 V N 1.385 121.240 119.914 -0.099 0.000 2.295 114 V HA -0.284 3.837 4.120 0.001 0.000 0.246 114 V C 2.349 178.291 176.094 -0.254 0.000 1.049 114 V CA 1.873 64.072 62.300 -0.168 0.000 1.024 114 V CB -0.813 30.937 31.823 -0.122 0.000 0.648 114 V HN 0.338 nan 8.190 nan 0.000 0.447 115 A N -0.491 122.071 122.820 -0.430 0.000 1.902 115 A HA -0.237 4.084 4.320 0.001 0.000 0.217 115 A C 2.200 179.616 177.584 -0.280 0.000 1.181 115 A CA 1.859 53.547 52.037 -0.582 0.000 0.623 115 A CB -0.450 17.763 19.000 -1.311 0.000 0.818 115 A HN 0.628 nan 8.150 nan 0.000 0.443 116 E N -0.190 119.905 120.200 -0.175 0.000 2.051 116 E HA -0.161 4.189 4.350 0.001 0.000 0.192 116 E C 2.002 178.558 176.600 -0.073 0.000 0.991 116 E CA 1.240 57.601 56.400 -0.064 0.000 0.799 116 E CB -0.331 29.359 29.700 -0.018 0.000 0.748 116 E HN 0.641 nan 8.360 nan 0.000 0.449 117 L N 0.721 121.886 121.223 -0.096 0.000 2.083 117 L HA -0.179 4.161 4.340 0.001 0.000 0.209 117 L C 2.765 179.582 176.870 -0.087 0.000 1.083 117 L CA 0.838 55.623 54.840 -0.091 0.000 0.752 117 L CB -0.378 41.608 42.059 -0.122 0.000 0.899 117 L HN 0.249 nan 8.230 nan 0.000 0.433 118 M N -0.365 119.172 119.600 -0.105 0.000 2.108 118 M HA -0.285 4.195 4.480 0.001 0.000 0.257 118 M C 2.028 178.297 176.300 -0.052 0.000 1.071 118 M CA 1.975 57.225 55.300 -0.083 0.000 1.093 118 M CB 0.072 32.610 32.600 -0.103 0.000 1.345 118 M HN 0.142 nan 8.290 nan 0.000 0.403 119 I N -0.307 120.233 120.570 -0.048 0.000 2.512 119 I HA -0.120 4.051 4.170 0.001 0.000 0.247 119 I C 2.640 178.724 176.117 -0.056 0.000 1.094 119 I CA 1.758 63.036 61.300 -0.036 0.000 1.427 119 I CB -1.632 36.363 38.000 -0.010 0.000 1.149 119 I HN 0.441 nan 8.210 nan 0.000 0.438 120 T N 0.703 115.227 114.554 -0.051 0.000 2.746 120 T HA -0.117 4.233 4.350 0.001 0.000 0.267 120 T C 1.518 176.191 174.700 -0.046 0.000 1.039 120 T CA 1.422 63.492 62.100 -0.051 0.000 1.142 120 T CB -0.624 68.224 68.868 -0.034 0.000 0.866 120 T HN 0.495 nan 8.240 nan 0.000 0.444 121 I N -2.912 117.633 120.570 -0.040 0.000 4.009 121 I HA 0.575 4.746 4.170 0.001 0.000 0.331 121 I C 0.786 176.886 176.117 -0.029 0.000 1.462 121 I CA -0.436 60.847 61.300 -0.029 0.000 1.117 121 I CB 0.295 38.282 38.000 -0.021 0.000 1.091 121 I HN 0.178 nan 8.210 nan 0.000 0.410 122 S N 2.218 117.896 115.700 -0.037 0.000 3.698 122 S HA -0.205 4.265 4.470 0.001 0.000 0.338 122 S C 0.292 174.871 174.600 -0.034 0.000 1.089 122 S CA 0.911 59.092 58.200 -0.031 0.000 0.991 122 S CB -1.686 61.502 63.200 -0.020 0.000 0.909 122 S HN 0.823 nan 8.310 nan 0.000 0.485 123 D N 1.057 121.427 120.400 -0.051 0.000 2.382 123 D HA 0.123 4.764 4.640 0.001 0.000 0.259 123 D C 1.323 177.583 176.300 -0.067 0.000 1.224 123 D CA -0.041 53.919 54.000 -0.066 0.000 0.894 123 D CB 0.314 41.057 40.800 -0.094 0.000 1.127 123 D HN 0.421 nan 8.370 nan 0.000 0.487 124 N N 2.347 121.011 118.700 -0.060 0.000 2.216 124 N HA -0.104 4.636 4.740 0.001 0.000 0.183 124 N C 1.472 176.945 175.510 -0.062 0.000 1.017 124 N CA 0.905 53.926 53.050 -0.049 0.000 0.861 124 N CB 0.001 38.466 38.487 -0.037 0.000 0.986 124 N HN 0.442 nan 8.380 nan 0.000 0.428 125 T N 1.516 116.017 114.554 -0.088 0.000 2.746 125 T HA -0.077 4.274 4.350 0.001 0.000 0.267 125 T C 2.055 176.700 174.700 -0.092 0.000 1.039 125 T CA 1.351 63.395 62.100 -0.093 0.000 1.142 125 T CB -0.310 68.482 68.868 -0.127 0.000 0.866 125 T HN 0.310 nan 8.240 nan 0.000 0.444 126 A N 1.432 124.182 122.820 -0.116 0.000 1.917 126 A HA -0.179 4.141 4.320 0.001 0.000 0.219 126 A C 2.559 180.088 177.584 -0.093 0.000 1.182 126 A CA 2.297 54.260 52.037 -0.123 0.000 0.633 126 A CB -1.359 17.553 19.000 -0.148 0.000 0.819 126 A HN 0.498 nan 8.150 nan 0.000 0.448 127 T N 0.714 115.226 114.554 -0.071 0.000 2.708 127 T HA -0.145 4.206 4.350 0.001 0.000 0.266 127 T C 1.829 176.512 174.700 -0.027 0.000 1.037 127 T CA 1.496 63.571 62.100 -0.043 0.000 1.146 127 T CB -0.450 68.406 68.868 -0.021 0.000 0.865 127 T HN 0.516 nan 8.240 nan 0.000 0.435 128 N N 1.129 119.812 118.700 -0.028 0.000 2.120 128 N HA 0.016 4.757 4.740 0.001 0.000 0.188 128 N C 1.859 177.359 175.510 -0.016 0.000 1.024 128 N CA 1.077 54.117 53.050 -0.018 0.000 0.852 128 N CB -0.407 38.067 38.487 -0.021 0.000 1.003 128 N HN 0.423 nan 8.380 nan 0.000 0.424 129 M N 0.052 119.636 119.600 -0.026 0.000 2.108 129 M HA -0.105 4.375 4.480 0.001 0.000 0.261 129 M C 1.624 177.920 176.300 -0.007 0.000 1.066 129 M CA 1.130 56.421 55.300 -0.015 0.000 1.107 129 M CB -0.128 32.460 32.600 -0.020 0.000 1.356 129 M HN 0.045 nan 8.290 nan 0.000 0.406 130 I N 0.261 120.815 120.570 -0.025 0.000 2.252 130 I HA -0.213 3.957 4.170 0.001 0.000 0.245 130 I C 2.350 178.485 176.117 0.029 0.000 1.102 130 I CA 1.653 62.950 61.300 -0.005 0.000 1.385 130 I CB -0.985 36.976 38.000 -0.066 0.000 1.064 130 I HN 0.302 nan 8.210 nan 0.000 0.414 131 I N 0.955 121.535 120.570 0.017 0.000 2.163 131 I HA -0.348 3.823 4.170 0.001 0.000 0.243 131 I C 2.310 178.429 176.117 0.003 0.000 1.085 131 I CA 1.930 63.239 61.300 0.015 0.000 1.347 131 I CB -0.384 37.624 38.000 0.013 0.000 1.044 131 I HN 0.237 nan 8.210 nan 0.000 0.408 132 D N 0.546 120.948 120.400 0.003 0.000 2.097 132 D HA -0.262 4.378 4.640 0.001 0.000 0.195 132 D C 2.268 178.571 176.300 0.006 0.000 0.989 132 D CA 1.221 55.221 54.000 0.000 0.000 0.827 132 D CB 0.030 40.830 40.800 0.001 0.000 0.966 132 D HN -0.043 nan 8.370 nan 0.000 0.456 133 R N 0.097 120.609 120.500 0.021 0.000 2.120 133 R HA 0.039 4.380 4.340 0.001 0.000 0.234 133 R C 1.802 178.116 176.300 0.024 0.000 1.123 133 R CA 1.064 57.183 56.100 0.031 0.000 0.975 133 R CB -0.525 29.812 30.300 0.062 0.000 0.866 133 R HN 0.321 nan 8.270 nan 0.000 0.446 134 L N -0.958 120.279 121.223 0.024 0.000 2.599 134 L HA 0.251 4.591 4.340 0.001 0.000 0.230 134 L C 0.919 177.768 176.870 -0.034 0.000 1.141 134 L CA 0.558 55.400 54.840 0.003 0.000 0.877 134 L CB 0.062 42.133 42.059 0.020 0.000 1.009 134 L HN 0.604 nan 8.230 nan 0.000 0.447 135 G N -0.584 108.197 108.800 -0.030 0.000 2.163 135 G HA2 -0.023 3.938 3.960 0.001 0.000 0.213 135 G HA3 -0.023 3.938 3.960 0.001 0.000 0.213 135 G C 0.508 175.376 174.900 -0.052 0.000 0.991 135 G CA -0.220 44.854 45.100 -0.043 0.000 0.653 135 G HN 0.799 nan 8.290 nan 0.000 0.518 136 G N -1.616 107.156 108.800 -0.048 0.000 2.619 136 G HA2 0.430 4.390 3.960 0.001 0.000 0.686 136 G HA3 0.430 4.390 3.960 0.001 0.000 0.686 136 G C 0.990 175.846 174.900 -0.073 0.000 1.256 136 G CA 0.740 45.810 45.100 -0.049 0.000 0.826 136 G HN 1.842 nan 8.290 nan 0.000 0.619 137 A N 0.344 123.129 122.820 -0.058 0.000 1.892 137 A HA 0.216 4.536 4.320 0.001 0.000 0.218 137 A C 3.001 180.518 177.584 -0.112 0.000 1.188 137 A CA 3.747 55.743 52.037 -0.067 0.000 0.631 137 A CB -0.980 18.003 19.000 -0.028 0.000 0.822 137 A HN 2.553 nan 8.150 nan 0.000 0.447 138 A N -0.495 122.268 122.820 -0.094 0.000 1.940 138 A HA -0.167 4.153 4.320 0.001 0.000 0.219 138 A C 1.970 179.457 177.584 -0.162 0.000 1.176 138 A CA 2.224 54.196 52.037 -0.109 0.000 0.631 138 A CB -0.478 18.476 19.000 -0.077 0.000 0.814 138 A HN 0.578 nan 8.150 nan 0.000 0.446 139 E N 0.258 120.359 120.200 -0.165 0.000 2.077 139 E HA -0.123 4.228 4.350 0.001 0.000 0.193 139 E C 1.817 178.221 176.600 -0.326 0.000 0.989 139 E CA 1.339 57.619 56.400 -0.200 0.000 0.800 139 E CB -0.398 29.210 29.700 -0.154 0.000 0.746 139 E HN 0.602 nan 8.360 nan 0.000 0.452 140 L N 0.445 121.435 121.223 -0.388 0.000 2.093 140 L HA -0.131 4.210 4.340 0.001 0.000 0.208 140 L C 2.105 178.330 176.870 -1.075 0.000 1.085 140 L CA 0.985 55.384 54.840 -0.735 0.000 0.755 140 L CB -0.559 41.130 42.059 -0.616 0.000 0.904 140 L HN 0.163 nan 8.230 nan 0.000 0.435 141 N N 0.013 118.354 118.700 -0.597 0.000 2.149 141 N HA -0.253 4.488 4.740 0.001 0.000 0.188 141 N C 1.808 177.136 175.510 -0.305 0.000 1.019 141 N CA 1.210 54.039 53.050 -0.368 0.000 0.857 141 N CB -0.223 38.184 38.487 -0.133 0.000 0.997 141 N HN 0.438 nan 8.380 nan 0.000 0.426 142 Q N 0.514 120.130 119.800 -0.306 0.000 2.079 142 Q HA -0.197 4.143 4.340 0.001 0.000 0.200 142 Q C 1.942 177.742 176.000 -0.334 0.000 0.974 142 Q CA 1.369 57.025 55.803 -0.245 0.000 0.840 142 Q CB 0.015 28.632 28.738 -0.201 0.000 0.898 142 Q HN 0.182 nan 8.270 nan 0.000 0.430 143 Q N -0.059 119.427 119.800 -0.523 0.000 2.096 143 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 143 Q C 1.586 177.154 176.000 -0.721 0.000 0.982 143 Q CA 1.956 57.307 55.803 -0.753 0.000 0.850 143 Q CB -0.369 27.806 28.738 -0.939 0.000 0.901 143 Q HN 0.429 nan 8.270 nan 0.000 0.422 144 F N 0.426 120.122 119.950 -0.424 0.000 2.134 144 F HA -0.136 4.391 4.527 0.001 0.000 0.299 144 F C 2.320 178.080 175.800 -0.067 0.000 1.097 144 F CA 1.032 58.943 58.000 -0.148 0.000 1.264 144 F CB -1.024 37.957 39.000 -0.033 0.000 1.001 144 F HN 0.180 nan 8.300 nan 0.000 0.479 145 Q N 0.655 120.489 119.800 0.058 0.000 2.084 145 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 145 Q C 2.103 178.108 176.000 0.009 0.000 0.978 145 Q CA 1.483 57.304 55.803 0.029 0.000 0.844 145 Q CB -0.676 28.052 28.738 -0.016 0.000 0.898 145 Q HN 0.539 nan 8.270 nan 0.000 0.426 146 E N -0.788 119.361 120.200 -0.084 0.000 2.204 146 E HA -0.159 4.191 4.350 0.001 0.000 0.195 146 E C 1.356 178.003 176.600 0.079 0.000 0.990 146 E CA 0.482 56.841 56.400 -0.068 0.000 0.821 146 E CB -0.011 29.578 29.700 -0.186 0.000 0.750 146 E HN 0.416 nan 8.360 nan 0.000 0.477 147 W N -0.003 121.325 121.300 0.046 0.000 3.180 147 W HA 0.222 4.883 4.660 0.000 0.000 0.254 147 W C 1.296 177.826 176.519 0.018 0.000 1.318 147 W CA 0.945 58.312 57.345 0.037 0.000 1.608 147 W CB -0.030 29.461 29.460 0.052 0.000 1.124 147 W HN 0.191 nan 8.180 nan 0.000 0.694 148 G N 0.475 109.400 108.800 0.208 0.000 2.157 148 G HA2 -0.287 3.673 3.960 0.001 0.000 0.248 148 G HA3 -0.287 3.673 3.960 0.001 0.000 0.248 148 G C 0.151 175.108 174.900 0.096 0.000 0.979 148 G CA -0.237 44.933 45.100 0.116 0.000 0.650 148 G HN 0.167 nan 8.290 nan 0.000 0.529 149 L N 1.351 122.657 121.223 0.139 0.000 2.395 149 L HA 0.248 4.589 4.340 0.001 0.000 0.268 149 L C 1.688 178.605 176.870 0.078 0.000 1.223 149 L CA -0.318 54.576 54.840 0.091 0.000 1.093 149 L CB -0.119 41.997 42.059 0.095 0.000 1.349 149 L HN 0.311 nan 8.230 nan 0.000 0.427 150 E N 1.008 121.236 120.200 0.047 0.000 2.130 150 E HA -0.194 4.156 4.350 0.001 0.000 0.196 150 E C 0.634 177.259 176.600 0.041 0.000 0.998 150 E CA 1.121 57.544 56.400 0.038 0.000 0.806 150 E CB 0.094 29.805 29.700 0.019 0.000 0.738 150 E HN 0.617 nan 8.360 nan 0.000 0.459 151 N N 0.190 118.914 118.700 0.040 0.000 2.291 151 N HA 0.063 4.803 4.740 0.001 0.000 0.244 151 N C -1.006 174.533 175.510 0.048 0.000 1.216 151 N CA 0.176 53.251 53.050 0.041 0.000 0.879 151 N CB 1.528 40.038 38.487 0.038 0.000 1.167 151 N HN -0.102 nan 8.380 nan 0.000 0.515 152 T N 0.981 115.568 114.554 0.055 0.000 2.770 152 T HA 0.481 4.832 4.350 0.001 0.000 0.297 152 T C -0.176 174.623 174.700 0.165 0.000 0.997 152 T CA -0.285 61.835 62.100 0.032 0.000 0.949 152 T CB 1.550 70.345 68.868 -0.122 0.000 0.941 152 T HN -0.263 nan 8.240 nan 0.000 0.457 153 V N 5.004 125.005 119.914 0.146 0.000 2.668 153 V HA 0.435 4.555 4.120 0.001 0.000 0.304 153 V C -0.356 175.824 176.094 0.143 0.000 1.071 153 V CA -0.941 61.458 62.300 0.165 0.000 0.894 153 V CB 2.060 33.939 31.823 0.092 0.000 1.008 153 V HN 0.809 nan 8.190 nan 0.000 0.425 154 I N 4.413 125.080 120.570 0.162 0.000 2.337 154 I HA 0.338 4.508 4.170 0.001 0.000 0.291 154 I C 0.869 177.020 176.117 0.056 0.000 1.046 154 I CA -0.018 61.347 61.300 0.109 0.000 1.324 154 I CB 0.758 38.829 38.000 0.118 0.000 1.409 154 I HN 0.614 nan 8.210 nan 0.000 0.494 155 N N 4.522 123.250 118.700 0.045 0.000 2.348 155 N HA 0.170 4.910 4.740 0.001 0.000 0.183 155 N C -0.097 175.425 175.510 0.021 0.000 1.094 155 N CA 0.352 53.419 53.050 0.028 0.000 0.885 155 N CB 0.477 38.980 38.487 0.027 0.000 1.065 155 N HN 0.577 nan 8.380 nan 0.000 0.472 156 N N 0.140 118.856 118.700 0.026 0.000 2.591 156 N HA 0.345 5.085 4.740 0.001 0.000 0.263 156 N C -2.886 172.637 175.510 0.021 0.000 1.308 156 N CA -0.896 52.165 53.050 0.019 0.000 0.837 156 N CB 2.546 41.045 38.487 0.019 0.000 1.548 156 N HN -0.184 nan 8.380 nan 0.000 0.493 157 P HA 0.084 nan 4.420 nan 0.000 0.270 157 P C -0.225 177.082 177.300 0.012 0.000 1.223 157 P CA 0.015 63.121 63.100 0.011 0.000 0.785 157 P CB 0.672 32.374 31.700 0.003 0.000 0.923 158 E N 2.434 122.639 120.200 0.009 0.000 2.390 158 E HA 0.044 4.394 4.350 0.001 0.000 0.261 158 E C -1.462 175.137 176.600 -0.001 0.000 1.076 158 E CA -1.378 55.025 56.400 0.006 0.000 0.905 158 E CB -0.094 29.606 29.700 0.001 0.000 0.984 158 E HN 0.361 nan 8.360 nan 0.000 0.427 159 P HA -0.051 nan 4.420 nan 0.000 0.241 159 P C -0.154 177.157 177.300 0.019 0.000 1.191 159 P CA 0.338 63.444 63.100 0.010 0.000 0.771 159 P CB 0.192 31.899 31.700 0.013 0.000 0.929 160 D N -0.499 119.914 120.400 0.021 0.000 2.735 160 D HA -0.175 4.466 4.640 0.001 0.000 0.235 160 D C 0.922 177.241 176.300 0.032 0.000 1.175 160 D CA 0.293 54.308 54.000 0.026 0.000 0.683 160 D CB -0.902 39.915 40.800 0.028 0.000 1.008 160 D HN -0.067 nan 8.370 nan 0.000 0.416 161 M N 0.064 119.686 119.600 0.038 0.000 2.460 161 M HA -0.076 4.404 4.480 0.001 0.000 0.263 161 M C 1.805 178.138 176.300 0.055 0.000 1.071 161 M CA 1.174 56.504 55.300 0.051 0.000 1.096 161 M CB -0.390 32.252 32.600 0.070 0.000 1.408 161 M HN 0.244 nan 8.290 nan 0.000 0.463 162 K N -0.204 120.225 120.400 0.047 0.000 2.487 162 K HA 0.152 4.472 4.320 0.001 0.000 0.192 162 K C 0.908 177.532 176.600 0.039 0.000 1.027 162 K CA 0.476 56.790 56.287 0.046 0.000 1.054 162 K CB -0.014 32.509 32.500 0.038 0.000 0.824 162 K HN 0.519 nan 8.250 nan 0.000 0.510 163 G N 1.925 110.747 108.800 0.037 0.000 2.160 163 G HA2 -0.292 3.669 3.960 0.001 0.000 0.244 163 G HA3 -0.292 3.669 3.960 0.001 0.000 0.244 163 G C 0.782 175.704 174.900 0.037 0.000 1.022 163 G CA 0.753 45.876 45.100 0.037 0.000 0.741 163 G HN 0.426 nan 8.290 nan 0.000 0.508 164 T N -2.369 112.205 114.554 0.034 0.000 2.985 164 T HA 0.061 4.411 4.350 0.001 0.000 0.266 164 T C 1.024 175.746 174.700 0.037 0.000 1.076 164 T CA 0.947 63.066 62.100 0.031 0.000 1.135 164 T CB 0.063 68.947 68.868 0.026 0.000 0.890 164 T HN 0.315 nan 8.240 nan 0.000 0.480 165 N N 3.233 121.959 118.700 0.043 0.000 2.513 165 N HA 0.304 5.044 4.740 0.001 0.000 0.268 165 N C 0.094 175.638 175.510 0.056 0.000 1.180 165 N CA 0.216 53.298 53.050 0.053 0.000 0.948 165 N CB 1.295 39.816 38.487 0.056 0.000 1.083 165 N HN 0.697 nan 8.380 nan 0.000 0.455 166 T N -2.111 112.479 114.554 0.060 0.000 2.924 166 T HA 0.762 5.112 4.350 0.001 0.000 0.291 166 T C 0.086 174.822 174.700 0.059 0.000 1.045 166 T CA -0.664 61.475 62.100 0.065 0.000 1.015 166 T CB 2.330 71.232 68.868 0.055 0.000 1.103 166 T HN 0.362 nan 8.240 nan 0.000 0.496 167 T N -0.237 114.364 114.554 0.080 0.000 2.665 167 T HA 0.708 5.058 4.350 0.001 0.000 0.303 167 T C -1.531 173.244 174.700 0.126 0.000 1.334 167 T CA -0.196 61.941 62.100 0.061 0.000 1.011 167 T CB 1.163 70.043 68.868 0.020 0.000 1.573 167 T HN 1.386 nan 8.240 nan 0.000 0.492 168 S N 0.397 116.157 115.700 0.099 0.000 2.599 168 S HA 0.656 5.126 4.470 0.001 0.000 0.287 168 S C -2.432 172.207 174.600 0.064 0.000 1.105 168 S CA -1.247 57.040 58.200 0.146 0.000 0.899 168 S CB 1.696 64.964 63.200 0.114 0.000 1.100 168 S HN 0.449 nan 8.310 nan 0.000 0.482 169 P HA -0.126 nan 4.420 nan 0.000 0.216 169 P C 1.625 178.941 177.300 0.026 0.000 1.153 169 P CA 1.151 64.260 63.100 0.016 0.000 0.858 169 P CB 0.026 31.744 31.700 0.029 0.000 0.789 170 R N 0.254 120.734 120.500 -0.033 0.000 2.083 170 R HA -0.165 4.176 4.340 0.001 0.000 0.237 170 R C 1.764 177.994 176.300 -0.117 0.000 1.137 170 R CA 2.082 58.057 56.100 -0.207 0.000 0.951 170 R CB -1.453 28.703 30.300 -0.241 0.000 0.851 170 R HN 0.069 nan 8.270 nan 0.000 0.434 171 D N -0.052 120.320 120.400 -0.048 0.000 2.097 171 D HA -0.132 4.509 4.640 0.001 0.000 0.195 171 D C 1.950 178.250 176.300 -0.001 0.000 0.989 171 D CA 1.458 55.441 54.000 -0.028 0.000 0.827 171 D CB -0.189 40.599 40.800 -0.020 0.000 0.966 171 D HN 0.256 nan 8.370 nan 0.000 0.456 172 L N 0.458 121.701 121.223 0.033 0.000 2.017 172 L HA -0.136 4.205 4.340 0.001 0.000 0.208 172 L C 2.491 179.469 176.870 0.180 0.000 1.073 172 L CA 1.287 56.205 54.840 0.129 0.000 0.745 172 L CB -0.444 41.686 42.059 0.118 0.000 0.894 172 L HN -0.015 nan 8.230 nan 0.000 0.432 173 A N -0.608 122.280 122.820 0.113 0.000 1.930 173 A HA -0.149 4.171 4.320 0.001 0.000 0.217 173 A C 2.341 180.007 177.584 0.137 0.000 1.175 173 A CA 2.058 54.185 52.037 0.151 0.000 0.627 173 A CB -0.771 18.399 19.000 0.283 0.000 0.815 173 A HN 0.399 nan 8.150 nan 0.000 0.443 174 T N 0.112 114.698 114.554 0.053 0.000 2.777 174 T HA -0.097 4.253 4.350 0.001 0.000 0.266 174 T C 1.814 176.527 174.700 0.021 0.000 1.040 174 T CA 1.352 63.457 62.100 0.008 0.000 1.141 174 T CB -0.334 68.492 68.868 -0.070 0.000 0.868 174 T HN 0.278 nan 8.240 nan 0.000 0.444 175 L N 0.945 122.183 121.223 0.025 0.000 2.042 175 L HA 0.006 4.346 4.340 0.001 0.000 0.210 175 L C 2.352 179.287 176.870 0.109 0.000 1.076 175 L CA 1.790 56.611 54.840 -0.032 0.000 0.749 175 L CB -0.698 41.253 42.059 -0.181 0.000 0.893 175 L HN 0.170 nan 8.230 nan 0.000 0.432 176 M N -1.367 118.405 119.600 0.287 0.000 2.175 176 M HA -0.144 4.336 4.480 0.001 0.000 0.264 176 M C 1.984 178.347 176.300 0.106 0.000 1.063 176 M CA 1.617 57.056 55.300 0.232 0.000 1.119 176 M CB -0.667 31.977 32.600 0.073 0.000 1.377 176 M HN 0.318 nan 8.290 nan 0.000 0.415 177 L N 0.266 121.552 121.223 0.105 0.000 2.012 177 L HA -0.232 4.108 4.340 0.001 0.000 0.210 177 L C 2.037 178.937 176.870 0.050 0.000 1.073 177 L CA 2.044 56.944 54.840 0.100 0.000 0.748 177 L CB -0.791 41.338 42.059 0.117 0.000 0.891 177 L HN 0.318 nan 8.230 nan 0.000 0.431 178 K N -0.781 119.625 120.400 0.010 0.000 2.026 178 K HA -0.162 4.158 4.320 0.001 0.000 0.208 178 K C 2.028 178.604 176.600 -0.039 0.000 1.048 178 K CA 1.578 57.845 56.287 -0.033 0.000 0.929 178 K CB -0.305 32.138 32.500 -0.095 0.000 0.713 178 K HN 0.243 nan 8.250 nan 0.000 0.439 179 I N 1.020 121.569 120.570 -0.036 0.000 2.163 179 I HA -0.187 3.983 4.170 0.001 0.000 0.243 179 I C 2.532 178.642 176.117 -0.012 0.000 1.085 179 I CA 1.747 63.031 61.300 -0.027 0.000 1.347 179 I CB -1.833 36.184 38.000 0.028 0.000 1.044 179 I HN 0.304 nan 8.210 nan 0.000 0.408 180 G N 0.451 109.256 108.800 0.008 0.000 2.442 180 G HA2 -0.230 3.730 3.960 0.001 0.000 0.219 180 G HA3 -0.230 3.730 3.960 0.001 0.000 0.219 180 G C 1.402 176.305 174.900 0.006 0.000 1.141 180 G CA 0.291 45.394 45.100 0.005 0.000 0.763 180 G HN 0.401 nan 8.290 nan 0.000 0.554 181 Q N 0.030 119.838 119.800 0.012 0.000 2.444 181 Q HA 0.149 4.489 4.340 0.001 0.000 0.206 181 Q C 1.721 177.721 176.000 -0.001 0.000 0.948 181 Q CA 0.664 56.474 55.803 0.012 0.000 0.946 181 Q CB 0.280 29.032 28.738 0.023 0.000 1.027 181 Q HN 0.600 nan 8.270 nan 0.000 0.513 182 G N 1.220 110.012 108.800 -0.013 0.000 2.141 182 G HA2 -0.248 3.713 3.960 0.001 0.000 0.242 182 G HA3 -0.248 3.713 3.960 0.001 0.000 0.242 182 G C -0.128 174.759 174.900 -0.021 0.000 0.982 182 G CA 0.092 45.181 45.100 -0.018 0.000 0.662 182 G HN 0.385 nan 8.290 nan 0.000 0.527 183 E N -0.500 119.682 120.200 -0.030 0.000 2.345 183 E HA 0.670 5.021 4.350 0.001 0.000 0.259 183 E C 1.591 178.151 176.600 -0.066 0.000 1.117 183 E CA -0.343 56.034 56.400 -0.037 0.000 0.913 183 E CB 0.870 30.544 29.700 -0.043 0.000 1.057 183 E HN 0.155 nan 8.360 nan 0.000 0.432 184 I N -2.216 118.325 120.570 -0.048 0.000 4.538 184 I HA -0.356 3.814 4.170 0.001 0.000 0.053 184 I C 0.221 176.342 176.117 0.008 0.000 0.613 184 I CA 1.461 62.732 61.300 -0.047 0.000 0.944 184 I CB -1.506 36.330 38.000 -0.273 0.000 0.852 184 I HN 0.485 nan 8.210 nan 0.000 0.162 185 L N 1.762 122.972 121.223 -0.021 0.000 2.334 185 L HA 0.466 4.807 4.340 0.001 0.000 0.272 185 L C 0.977 177.841 176.870 -0.009 0.000 1.020 185 L CA -0.315 54.526 54.840 0.002 0.000 0.812 185 L CB 1.758 43.802 42.059 -0.025 0.000 1.264 185 L HN 0.433 nan 8.230 nan 0.000 0.439 186 S N 1.125 116.825 115.700 -0.000 0.000 2.576 186 S HA 0.125 4.595 4.470 0.001 0.000 0.272 186 S C -1.899 172.679 174.600 -0.036 0.000 1.352 186 S CA -0.826 57.368 58.200 -0.009 0.000 1.021 186 S CB 0.677 63.879 63.200 0.002 0.000 0.887 186 S HN 0.431 nan 8.310 nan 0.000 0.542 187 P HA -0.168 nan 4.420 nan 0.000 0.216 187 P C 1.718 178.982 177.300 -0.060 0.000 1.157 187 P CA 1.427 64.503 63.100 -0.040 0.000 0.880 187 P CB -0.019 31.666 31.700 -0.025 0.000 0.791 188 R N -0.666 119.804 120.500 -0.050 0.000 2.083 188 R HA -0.100 4.240 4.340 0.001 0.000 0.237 188 R C 2.205 178.424 176.300 -0.135 0.000 1.137 188 R CA 2.054 58.119 56.100 -0.059 0.000 0.951 188 R CB -0.614 29.675 30.300 -0.019 0.000 0.851 188 R HN 0.090 nan 8.270 nan 0.000 0.434 189 S N 0.151 115.754 115.700 -0.162 0.000 2.357 189 S HA -0.080 4.390 4.470 0.001 0.000 0.221 189 S C 1.772 176.067 174.600 -0.508 0.000 1.031 189 S CA 0.946 58.910 58.200 -0.394 0.000 0.982 189 S CB -0.248 62.864 63.200 -0.146 0.000 0.853 189 S HN 0.373 nan 8.310 nan 0.000 0.458 190 R N 1.260 121.613 120.500 -0.246 0.000 2.096 190 R HA -0.191 4.149 4.340 0.001 0.000 0.240 190 R C 1.330 177.519 176.300 -0.183 0.000 1.139 190 R CA 2.188 58.180 56.100 -0.180 0.000 0.952 190 R CB -0.465 29.776 30.300 -0.098 0.000 0.854 190 R HN 0.248 nan 8.270 nan 0.000 0.436 191 D N -0.501 119.804 120.400 -0.159 0.000 2.144 191 D HA -0.132 4.509 4.640 0.001 0.000 0.200 191 D C 1.991 178.211 176.300 -0.133 0.000 0.978 191 D CA 1.030 54.960 54.000 -0.117 0.000 0.833 191 D CB -0.158 40.596 40.800 -0.077 0.000 0.961 191 D HN 0.129 nan 8.370 nan 0.000 0.470 192 R N 0.529 120.903 120.500 -0.211 0.000 2.075 192 R HA 0.007 4.347 4.340 0.001 0.000 0.232 192 R C 2.224 178.417 176.300 -0.179 0.000 1.126 192 R CA 0.660 56.648 56.100 -0.186 0.000 0.963 192 R CB -0.766 29.401 30.300 -0.222 0.000 0.858 192 R HN 0.241 nan 8.270 nan 0.000 0.435 193 L N 0.019 121.022 121.223 -0.366 0.000 2.013 193 L HA -0.186 4.155 4.340 0.001 0.000 0.212 193 L C 1.875 178.729 176.870 -0.026 0.000 1.073 193 L CA 1.700 56.479 54.840 -0.101 0.000 0.753 193 L CB -0.288 41.718 42.059 -0.088 0.000 0.890 193 L HN 0.270 nan 8.230 nan 0.000 0.432 194 L N -0.199 120.982 121.223 -0.070 0.000 2.093 194 L HA -0.218 4.122 4.340 0.001 0.000 0.208 194 L C 2.302 179.147 176.870 -0.042 0.000 1.085 194 L CA 1.491 56.297 54.840 -0.057 0.000 0.755 194 L CB -0.801 41.221 42.059 -0.062 0.000 0.904 194 L HN 0.439 nan 8.230 nan 0.000 0.435 195 D N 0.754 121.133 120.400 -0.036 0.000 2.092 195 D HA -0.214 4.426 4.640 0.001 0.000 0.193 195 D C 2.140 178.438 176.300 -0.004 0.000 0.994 195 D CA 1.527 55.517 54.000 -0.016 0.000 0.828 195 D CB -0.047 40.748 40.800 -0.008 0.000 0.963 195 D HN 0.247 nan 8.370 nan 0.000 0.450 196 I N -0.102 120.479 120.570 0.018 0.000 2.151 196 I HA -0.276 3.895 4.170 0.001 0.000 0.243 196 I C 2.414 178.523 176.117 -0.013 0.000 1.080 196 I CA 1.067 62.385 61.300 0.030 0.000 1.339 196 I CB -0.278 37.780 38.000 0.096 0.000 1.039 196 I HN 0.151 nan 8.210 nan 0.000 0.409 197 M N -0.415 119.166 119.600 -0.031 0.000 2.630 197 M HA -0.075 4.405 4.480 0.001 0.000 0.254 197 M C 1.715 177.957 176.300 -0.097 0.000 1.092 197 M CA 1.089 56.330 55.300 -0.098 0.000 1.087 197 M CB -0.163 32.358 32.600 -0.131 0.000 1.453 197 M HN 0.129 nan 8.290 nan 0.000 0.509 198 R N -0.329 120.144 120.500 -0.044 0.000 2.317 198 R HA 0.130 4.470 4.340 0.001 0.000 0.208 198 R C 0.832 177.127 176.300 -0.008 0.000 0.914 198 R CA 0.192 56.286 56.100 -0.010 0.000 1.060 198 R CB 0.328 30.624 30.300 -0.006 0.000 1.015 198 R HN 0.288 nan 8.270 nan 0.000 0.498 199 R N 0.861 121.344 120.500 -0.028 0.000 2.652 199 R HA 0.069 4.410 4.340 0.001 0.000 0.372 199 R C 0.097 176.374 176.300 -0.038 0.000 1.104 199 R CA -0.053 56.035 56.100 -0.020 0.000 1.072 199 R CB 1.016 31.310 30.300 -0.010 0.000 1.367 199 R HN 0.098 nan 8.270 nan 0.000 0.577 200 T N -2.461 112.046 114.554 -0.078 0.000 2.828 200 T HA 0.118 4.468 4.350 0.001 0.000 0.290 200 T C 1.408 176.085 174.700 -0.039 0.000 1.019 200 T CA -0.591 61.450 62.100 -0.098 0.000 1.031 200 T CB 1.637 70.365 68.868 -0.232 0.000 1.001 200 T HN -0.009 nan 8.240 nan 0.000 0.531 201 V N -1.953 117.942 119.914 -0.030 0.000 3.650 201 V HA 0.332 4.453 4.120 0.001 0.000 0.271 201 V C 0.645 176.747 176.094 0.013 0.000 1.281 201 V CA 0.044 62.342 62.300 -0.003 0.000 1.120 201 V CB -0.584 31.236 31.823 -0.005 0.000 0.856 201 V HN 0.912 nan 8.190 nan 0.000 0.443 202 T N 3.033 117.600 114.554 0.021 0.000 2.821 202 T HA 0.466 4.816 4.350 0.001 0.000 0.307 202 T C 0.142 174.914 174.700 0.120 0.000 1.034 202 T CA -0.203 61.926 62.100 0.049 0.000 0.953 202 T CB 0.436 69.324 68.868 0.034 0.000 0.968 202 T HN 0.387 nan 8.240 nan 0.000 0.462 203 N N 1.351 120.101 118.700 0.084 0.000 2.291 203 N HA 0.046 4.787 4.740 0.001 0.000 0.244 203 N C 1.250 176.761 175.510 0.002 0.000 1.216 203 N CA 0.019 53.112 53.050 0.071 0.000 0.879 203 N CB 1.105 39.629 38.487 0.061 0.000 1.167 203 N HN 0.641 nan 8.380 nan 0.000 0.515 204 T N -2.348 112.211 114.554 0.009 0.000 3.144 204 T HA 0.317 4.667 4.350 0.001 0.000 0.249 204 T C 1.382 176.071 174.700 -0.018 0.000 1.089 204 T CA 0.064 62.158 62.100 -0.009 0.000 0.989 204 T CB 0.376 69.243 68.868 -0.000 0.000 0.992 204 T HN -0.009 nan 8.240 nan 0.000 0.540 205 L N -0.493 120.715 121.223 -0.025 0.000 2.675 205 L HA 0.468 4.808 4.340 0.001 0.000 0.190 205 L C 2.221 179.054 176.870 -0.060 0.000 1.372 205 L CA -0.537 54.285 54.840 -0.029 0.000 2.736 205 L CB -0.507 41.547 42.059 -0.008 0.000 2.582 205 L HN -0.000 nan 8.230 nan 0.000 1.043 206 L N 0.438 121.606 121.223 -0.093 0.000 2.043 206 L HA -0.156 4.184 4.340 0.001 0.000 0.212 206 L C -0.556 176.229 176.870 -0.142 0.000 1.075 206 L CA 1.540 56.324 54.840 -0.093 0.000 0.752 206 L CB -1.579 40.413 42.059 -0.112 0.000 0.891 206 L HN 0.325 nan 8.230 nan 0.000 0.432 207 P HA -0.115 nan 4.420 nan 0.000 0.222 207 P C 1.237 178.452 177.300 -0.142 0.000 1.147 207 P CA 1.326 64.298 63.100 -0.212 0.000 0.790 207 P CB 0.005 31.566 31.700 -0.232 0.000 0.780 208 A N -0.194 122.561 122.820 -0.108 0.000 2.119 208 A HA 0.067 4.387 4.320 0.001 0.000 0.217 208 A C 2.216 179.742 177.584 -0.096 0.000 1.153 208 A CA 1.512 53.498 52.037 -0.086 0.000 0.692 208 A CB -1.492 17.473 19.000 -0.057 0.000 0.799 208 A HN 0.294 nan 8.150 nan 0.000 0.458 209 G N -0.851 107.892 108.800 -0.095 0.000 2.880 209 G HA2 0.344 4.304 3.960 0.001 0.000 0.209 209 G HA3 0.344 4.304 3.960 0.001 0.000 0.209 209 G C 0.491 175.261 174.900 -0.217 0.000 1.157 209 G CA -0.210 44.830 45.100 -0.099 0.000 0.779 209 G HN 0.388 nan 8.290 nan 0.000 0.539 210 L N 0.933 121.963 121.223 -0.322 0.000 2.357 210 L HA 0.550 4.890 4.340 0.001 0.000 0.273 210 L C 1.208 177.643 176.870 -0.725 0.000 1.080 210 L CA -0.924 53.486 54.840 -0.718 0.000 0.803 210 L CB 1.172 42.979 42.059 -0.419 0.000 1.174 210 L HN 0.083 nan 8.230 nan 0.000 0.443 211 G N 0.837 108.927 108.800 -1.185 0.000 2.616 211 G HA2 0.201 4.161 3.960 0.001 0.000 0.268 211 G HA3 0.201 4.161 3.960 0.001 0.000 0.268 211 G C -0.444 174.336 174.900 -0.199 0.000 1.213 211 G CA -0.508 44.331 45.100 -0.435 0.000 0.926 211 G HN 0.567 nan 8.290 nan 0.000 0.523 212 K N -0.495 119.862 120.400 -0.071 0.000 2.451 212 K HA 0.417 4.737 4.320 0.001 0.000 0.280 212 K C 1.230 177.835 176.600 0.008 0.000 1.020 212 K CA 1.342 57.609 56.287 -0.033 0.000 1.008 212 K CB 0.391 32.883 32.500 -0.013 0.000 0.917 212 K HN 1.277 nan 8.250 nan 0.000 0.478 213 G N 1.817 110.618 108.800 0.002 0.000 2.217 213 G HA2 -0.249 3.712 3.960 0.001 0.000 0.246 213 G HA3 -0.249 3.712 3.960 0.001 0.000 0.246 213 G C 0.191 175.115 174.900 0.040 0.000 0.990 213 G CA 0.032 45.146 45.100 0.024 0.000 0.627 213 G HN 0.939 nan 8.290 nan 0.000 0.522 214 A N 0.328 123.175 122.820 0.045 0.000 2.351 214 A HA 0.803 5.123 4.320 0.001 0.000 0.257 214 A C 0.747 178.336 177.584 0.009 0.000 1.087 214 A CA 1.247 53.329 52.037 0.074 0.000 0.798 214 A CB 0.516 19.591 19.000 0.126 0.000 1.033 214 A HN 1.823 nan 8.150 nan 0.000 0.488 215 T N -1.058 113.498 114.554 0.003 0.000 2.916 215 T HA 0.711 5.062 4.350 0.001 0.000 0.292 215 T C -0.550 174.123 174.700 -0.046 0.000 1.064 215 T CA -0.566 61.521 62.100 -0.021 0.000 1.011 215 T CB 1.321 70.180 68.868 -0.015 0.000 1.152 215 T HN 1.058 nan 8.240 nan 0.000 0.510 216 I N 0.806 121.353 120.570 -0.040 0.000 2.627 216 I HA 0.611 4.782 4.170 0.001 0.000 0.288 216 I C -1.147 174.996 176.117 0.043 0.000 1.202 216 I CA -1.058 60.211 61.300 -0.051 0.000 1.050 216 I CB 1.485 39.405 38.000 -0.133 0.000 1.264 216 I HN 1.074 nan 8.210 nan 0.000 0.429 217 A N 6.492 129.309 122.820 -0.005 0.000 2.252 217 A HA 0.728 5.048 4.320 0.001 0.000 0.309 217 A C -0.818 176.746 177.584 -0.033 0.000 1.285 217 A CA 0.057 52.077 52.037 -0.027 0.000 0.900 217 A CB -0.152 18.790 19.000 -0.097 0.000 1.157 217 A HN 0.977 nan 8.150 nan 0.000 0.536 218 H N -0.306 118.648 119.070 -0.192 0.000 2.981 218 H HA 0.832 5.389 4.556 0.001 0.000 0.327 218 H C -1.155 174.075 175.328 -0.164 0.000 1.342 218 H CA -1.044 54.877 56.048 -0.212 0.000 1.123 218 H CB 1.287 30.960 29.762 -0.149 0.000 1.851 218 H HN 0.418 nan 8.280 nan 0.000 0.531 219 K N 1.175 121.434 120.400 -0.236 0.000 2.535 219 K HA 0.354 4.675 4.320 0.001 0.000 0.250 219 K C -0.936 175.641 176.600 -0.038 0.000 0.948 219 K CA -0.091 56.076 56.287 -0.200 0.000 0.796 219 K CB 1.828 34.281 32.500 -0.078 0.000 1.216 219 K HN 0.951 nan 8.250 nan 0.000 0.432 220 T N -0.075 114.464 114.554 -0.025 0.000 2.847 220 T HA 0.806 5.156 4.350 0.001 0.000 0.279 220 T C 0.340 175.043 174.700 0.005 0.000 0.984 220 T CA -0.494 61.624 62.100 0.030 0.000 0.988 220 T CB 1.424 70.320 68.868 0.047 0.000 1.040 220 T HN 0.613 nan 8.240 nan 0.000 0.528 221 G N 0.030 108.832 108.800 0.003 0.000 2.753 221 G HA2 0.520 4.480 3.960 0.001 0.000 0.297 221 G HA3 0.520 4.480 3.960 0.001 0.000 0.297 221 G C -2.116 172.775 174.900 -0.014 0.000 1.430 221 G CA -0.622 44.476 45.100 -0.003 0.000 1.040 221 G HN 0.797 nan 8.290 nan 0.000 0.530 222 D N 1.357 121.746 120.400 -0.019 0.000 2.764 222 D HA 0.217 4.858 4.640 0.001 0.000 0.227 222 D C 0.500 176.768 176.300 -0.054 0.000 1.347 222 D CA -0.556 53.419 54.000 -0.042 0.000 0.953 222 D CB 1.366 42.146 40.800 -0.034 0.000 1.476 222 D HN 0.514 nan 8.370 nan 0.000 0.585 223 I N 1.188 121.705 120.570 -0.089 0.000 3.707 223 I HA 0.589 4.759 4.170 0.001 0.000 0.330 223 I C 1.088 177.022 176.117 -0.306 0.000 1.572 223 I CA -0.123 61.114 61.300 -0.106 0.000 1.104 223 I CB 0.546 38.520 38.000 -0.043 0.000 1.240 223 I HN 0.512 nan 8.210 nan 0.000 0.475 224 G N 3.579 112.112 108.800 -0.444 0.000 3.329 224 G HA2 -0.392 3.568 3.960 0.001 0.000 0.220 224 G HA3 -0.392 3.568 3.960 0.001 0.000 0.220 224 G C 0.885 175.364 174.900 -0.702 0.000 1.358 224 G CA 0.671 45.157 45.100 -1.022 0.000 0.856 224 G HN 0.650 nan 8.290 nan 0.000 0.551 225 I N -0.172 120.107 120.570 -0.484 0.000 3.251 225 I HA 0.531 4.702 4.170 0.001 0.000 0.277 225 I C 0.265 176.341 176.117 -0.069 0.000 1.268 225 I CA 0.269 61.467 61.300 -0.171 0.000 1.449 225 I CB 0.037 38.009 38.000 -0.047 0.000 1.083 225 I HN 0.165 nan 8.210 nan 0.000 0.464 226 V N 1.374 121.240 119.914 -0.080 0.000 2.808 226 V HA 0.523 4.643 4.120 0.001 0.000 0.308 226 V C -0.643 175.421 176.094 -0.049 0.000 1.099 226 V CA -0.751 61.538 62.300 -0.018 0.000 0.920 226 V CB 2.370 34.216 31.823 0.039 0.000 1.014 226 V HN 0.062 nan 8.190 nan 0.000 0.425 227 V N 2.852 122.743 119.914 -0.039 0.000 2.789 227 V HA 1.054 5.174 4.120 0.001 0.000 0.311 227 V C -0.014 176.049 176.094 -0.052 0.000 1.073 227 V CA 0.661 62.935 62.300 -0.043 0.000 0.921 227 V CB 1.851 33.649 31.823 -0.041 0.000 1.009 227 V HN 1.256 nan 8.190 nan 0.000 0.426 228 G N 3.525 112.298 108.800 -0.046 0.000 2.608 228 G HA2 0.632 4.592 3.960 0.001 0.000 0.291 228 G HA3 0.632 4.592 3.960 0.001 0.000 0.291 228 G C -2.270 172.613 174.900 -0.029 0.000 1.425 228 G CA -0.309 44.752 45.100 -0.064 0.000 0.787 228 G HN 0.830 nan 8.290 nan 0.000 0.484 229 D N -1.321 119.059 120.400 -0.035 0.000 2.706 229 D HA 0.695 5.336 4.640 0.001 0.000 0.225 229 D C -0.784 175.499 176.300 -0.028 0.000 1.241 229 D CA 0.401 54.406 54.000 0.009 0.000 0.784 229 D CB 2.048 42.865 40.800 0.028 0.000 1.521 229 D HN 1.064 nan 8.370 nan 0.000 0.461 230 A N 0.937 123.752 122.820 -0.008 0.000 2.547 230 A HA 0.939 5.260 4.320 0.001 0.000 0.297 230 A C -0.176 177.358 177.584 -0.084 0.000 1.056 230 A CA 0.183 52.185 52.037 -0.058 0.000 0.688 230 A CB 1.690 20.675 19.000 -0.025 0.000 1.282 230 A HN 0.949 nan 8.150 nan 0.000 0.400 231 G N -0.175 108.554 108.800 -0.119 0.000 2.364 231 G HA2 0.543 4.503 3.960 0.001 0.000 0.286 231 G HA3 0.543 4.503 3.960 0.001 0.000 0.286 231 G C -1.459 173.354 174.900 -0.145 0.000 1.241 231 G CA -0.042 44.955 45.100 -0.172 0.000 0.887 231 G HN 1.197 nan 8.290 nan 0.000 0.484 232 M N 1.053 120.561 119.600 -0.153 0.000 2.253 232 M HA 0.675 5.156 4.480 0.001 0.000 0.314 232 M C -1.294 174.883 176.300 -0.204 0.000 1.019 232 M CA -0.737 54.472 55.300 -0.152 0.000 0.932 232 M CB 1.941 34.477 32.600 -0.107 0.000 1.606 232 M HN 0.336 nan 8.290 nan 0.000 0.430 233 V N 4.214 123.909 119.914 -0.365 0.000 2.435 233 V HA 0.443 4.564 4.120 0.001 0.000 0.290 233 V C -0.655 175.281 176.094 -0.265 0.000 1.030 233 V CA -0.718 61.335 62.300 -0.412 0.000 0.881 233 V CB 1.788 33.108 31.823 -0.840 0.000 0.983 233 V HN 0.746 nan 8.190 nan 0.000 0.445 234 D N 5.193 125.528 120.400 -0.107 0.000 2.308 234 D HA 0.495 5.135 4.640 0.001 0.000 0.242 234 D C -0.352 175.974 176.300 0.043 0.000 1.059 234 D CA -0.231 53.750 54.000 -0.032 0.000 0.830 234 D CB 2.016 42.801 40.800 -0.024 0.000 1.161 234 D HN 0.389 nan 8.370 nan 0.000 0.494 235 M N 2.494 122.141 119.600 0.078 0.000 2.314 235 M HA 0.218 4.698 4.480 0.001 0.000 0.342 235 M C -1.411 174.940 176.300 0.085 0.000 1.171 235 M CA -1.812 53.570 55.300 0.136 0.000 1.098 235 M CB 1.576 34.224 32.600 0.081 0.000 1.559 235 M HN 0.033 nan 8.290 nan 0.000 0.459 236 P HA -0.138 nan 4.420 nan 0.000 0.222 236 P C 0.417 177.739 177.300 0.036 0.000 1.147 236 P CA 1.380 64.518 63.100 0.064 0.000 0.790 236 P CB -0.418 31.328 31.700 0.077 0.000 0.780 237 N N -0.458 118.257 118.700 0.026 0.000 2.571 237 N HA -0.007 4.734 4.740 0.001 0.000 0.189 237 N C 1.390 176.895 175.510 -0.010 0.000 1.154 237 N CA 1.250 54.300 53.050 0.000 0.000 0.907 237 N CB -1.098 37.378 38.487 -0.017 0.000 0.977 237 N HN 0.242 nan 8.380 nan 0.000 0.449 238 G N -1.197 107.602 108.800 -0.002 0.000 2.213 238 G HA2 -0.291 3.669 3.960 0.001 0.000 0.236 238 G HA3 -0.291 3.669 3.960 0.001 0.000 0.236 238 G C -0.196 174.691 174.900 -0.022 0.000 0.991 238 G CA 0.117 45.210 45.100 -0.011 0.000 0.629 238 G HN 0.509 nan 8.290 nan 0.000 0.517 239 Q N 0.038 119.820 119.800 -0.030 0.000 2.454 239 Q HA 0.536 4.877 4.340 0.001 0.000 0.247 239 Q C 0.456 176.453 176.000 -0.006 0.000 1.028 239 Q CA 0.197 55.971 55.803 -0.048 0.000 0.910 239 Q CB 0.774 29.457 28.738 -0.092 0.000 1.276 239 Q HN 0.500 nan 8.270 nan 0.000 0.489 240 R N 1.296 121.788 120.500 -0.013 0.000 2.673 240 R HA 0.457 4.797 4.340 0.001 0.000 0.281 240 R C -1.877 174.470 176.300 0.078 0.000 0.991 240 R CA -0.525 55.580 56.100 0.008 0.000 0.896 240 R CB 1.204 31.494 30.300 -0.016 0.000 1.201 240 R HN 0.706 nan 8.270 nan 0.000 0.457 241 Y N 0.863 121.168 120.300 0.007 0.000 2.562 241 Y HA 0.598 5.148 4.550 0.000 0.000 0.345 241 Y C -1.102 174.868 175.900 0.117 0.000 1.045 241 Y CA -1.293 56.837 58.100 0.051 0.000 1.028 241 Y CB 1.077 39.642 38.460 0.176 0.000 1.297 241 Y HN 0.307 nan 8.280 nan 0.000 0.463 242 V N 0.239 120.341 119.914 0.314 0.000 2.716 242 V HA 1.021 5.142 4.120 0.001 0.000 0.304 242 V C -0.169 176.052 176.094 0.213 0.000 1.053 242 V CA -0.350 62.071 62.300 0.202 0.000 0.984 242 V CB 0.789 32.743 31.823 0.220 0.000 1.021 242 V HN 1.505 nan 8.190 nan 0.000 0.467 243 A N 2.450 125.254 122.820 -0.027 0.000 2.547 243 A HA 1.010 5.330 4.320 0.001 0.000 0.297 243 A C -0.461 176.896 177.584 -0.379 0.000 1.056 243 A CA -0.173 51.597 52.037 -0.445 0.000 0.688 243 A CB 1.667 20.493 19.000 -0.290 0.000 1.282 243 A HN 2.509 nan 8.150 nan 0.000 0.400 244 A N 1.634 124.147 122.820 -0.513 0.000 2.488 244 A HA 0.814 5.134 4.320 0.001 0.000 0.295 244 A C -0.960 176.476 177.584 -0.246 0.000 1.045 244 A CA -0.069 51.821 52.037 -0.246 0.000 0.703 244 A CB 1.289 20.242 19.000 -0.079 0.000 1.271 244 A HN 1.787 nan 8.150 nan 0.000 0.400 245 M N 3.190 122.688 119.600 -0.171 0.000 2.371 245 M HA 0.696 5.176 4.480 0.001 0.000 0.287 245 M C -2.091 174.087 176.300 -0.204 0.000 1.149 245 M CA -0.540 54.675 55.300 -0.141 0.000 0.929 245 M CB 1.843 34.426 32.600 -0.028 0.000 1.683 245 M HN 0.659 nan 8.290 nan 0.000 0.470 246 M N 4.418 123.792 119.600 -0.376 0.000 2.395 246 M HA 0.639 5.119 4.480 0.001 0.000 0.307 246 M C -1.445 174.594 176.300 -0.435 0.000 1.091 246 M CA -0.795 54.191 55.300 -0.523 0.000 0.919 246 M CB 1.828 33.818 32.600 -1.018 0.000 1.662 246 M HN 0.480 nan 8.290 nan 0.000 0.440 247 V N 2.854 122.664 119.914 -0.173 0.000 2.569 247 V HA 0.400 4.521 4.120 0.001 0.000 0.301 247 V C -0.143 175.993 176.094 0.070 0.000 1.044 247 V CA -1.050 61.243 62.300 -0.011 0.000 0.874 247 V CB 2.283 34.102 31.823 -0.007 0.000 1.002 247 V HN 0.725 nan 8.190 nan 0.000 0.424 248 K N 5.054 125.559 120.400 0.176 0.000 2.249 248 K HA 0.717 5.038 4.320 0.001 0.000 0.280 248 K C -0.093 176.553 176.600 0.076 0.000 1.033 248 K CA -0.516 55.853 56.287 0.137 0.000 0.946 248 K CB 1.122 33.719 32.500 0.163 0.000 1.005 248 K HN 0.836 nan 8.250 nan 0.000 0.469 249 R N 1.338 121.863 120.500 0.042 0.000 2.692 249 R HA 0.413 4.753 4.340 0.001 0.000 0.269 249 R C -3.188 173.131 176.300 0.031 0.000 1.030 249 R CA -2.123 53.995 56.100 0.029 0.000 0.882 249 R CB 0.468 30.774 30.300 0.010 0.000 1.250 249 R HN 0.233 nan 8.270 nan 0.000 0.465 250 P HA -0.091 nan 4.420 nan 0.000 0.266 250 P C -1.032 176.326 177.300 0.096 0.000 1.195 250 P CA -0.032 63.114 63.100 0.075 0.000 0.768 250 P CB 0.132 31.873 31.700 0.069 0.000 0.838 251 Y N 3.712 124.026 120.300 0.023 0.000 2.865 251 Y HA -0.190 4.360 4.550 -0.001 0.000 0.338 251 Y C 1.229 177.141 175.900 0.020 0.000 1.269 251 Y CA 1.267 59.380 58.100 0.022 0.000 1.585 251 Y CB -0.663 37.809 38.460 0.019 0.000 1.224 251 Y HN 0.463 nan 8.280 nan 0.000 0.554 252 N N 1.816 120.515 118.700 -0.000 0.000 2.753 252 N HA -0.295 4.445 4.740 0.001 0.000 0.251 252 N C -0.851 174.696 175.510 0.062 0.000 1.097 252 N CA 1.302 54.391 53.050 0.066 0.000 0.786 252 N CB -1.232 37.393 38.487 0.230 0.000 1.137 252 N HN 0.691 nan 8.380 nan 0.000 0.566 253 D N 0.962 121.389 120.400 0.046 0.000 2.412 253 D HA 0.032 4.672 4.640 0.001 0.000 0.257 253 D C -0.937 175.376 176.300 0.023 0.000 1.217 253 D CA -1.167 52.857 54.000 0.040 0.000 0.897 253 D CB 0.883 41.705 40.800 0.037 0.000 1.132 253 D HN 0.177 nan 8.370 nan 0.000 0.493 254 P HA -0.102 nan 4.420 nan 0.000 0.225 254 P C 1.062 178.369 177.300 0.011 0.000 1.148 254 P CA 0.673 63.782 63.100 0.016 0.000 0.779 254 P CB 0.361 32.071 31.700 0.017 0.000 0.780 255 R N -0.188 120.319 120.500 0.013 0.000 2.115 255 R HA -0.015 4.325 4.340 0.001 0.000 0.230 255 R C 2.667 178.972 176.300 0.009 0.000 1.111 255 R CA 1.421 57.527 56.100 0.011 0.000 0.976 255 R CB -1.149 29.160 30.300 0.015 0.000 0.870 255 R HN 0.240 nan 8.270 nan 0.000 0.445 256 G N 0.365 109.170 108.800 0.009 0.000 2.421 256 G HA2 -0.295 3.666 3.960 0.001 0.000 0.216 256 G HA3 -0.295 3.666 3.960 0.001 0.000 0.216 256 G C 1.486 176.386 174.900 -0.001 0.000 1.171 256 G CA 1.046 46.149 45.100 0.005 0.000 0.775 256 G HN 0.455 nan 8.290 nan 0.000 0.543 257 S N 0.654 116.352 115.700 -0.003 0.000 2.387 257 S HA -0.038 4.433 4.470 0.001 0.000 0.226 257 S C 2.022 176.620 174.600 -0.003 0.000 1.026 257 S CA 1.556 59.753 58.200 -0.005 0.000 0.972 257 S CB -0.128 63.070 63.200 -0.004 0.000 0.814 257 S HN 0.357 nan 8.310 nan 0.000 0.477 258 E N 1.514 121.713 120.200 -0.002 0.000 2.110 258 E HA -0.071 4.280 4.350 0.001 0.000 0.193 258 E C 1.818 178.416 176.600 -0.003 0.000 0.988 258 E CA 0.785 57.182 56.400 -0.004 0.000 0.804 258 E CB -0.609 29.089 29.700 -0.002 0.000 0.745 258 E HN 0.447 nan 8.360 nan 0.000 0.458 259 L N 0.318 121.541 121.223 0.001 0.000 2.046 259 L HA -0.077 4.263 4.340 0.001 0.000 0.208 259 L C 2.131 179.006 176.870 0.008 0.000 1.077 259 L CA 1.655 56.497 54.840 0.004 0.000 0.747 259 L CB -0.442 41.624 42.059 0.010 0.000 0.896 259 L HN 0.268 nan 8.230 nan 0.000 0.432 260 I N -0.912 119.664 120.570 0.010 0.000 2.226 260 I HA -0.304 3.866 4.170 0.001 0.000 0.245 260 I C 2.611 178.742 176.117 0.023 0.000 1.100 260 I CA 1.210 62.524 61.300 0.024 0.000 1.374 260 I CB -0.358 37.649 38.000 0.010 0.000 1.057 260 I HN 0.240 nan 8.210 nan 0.000 0.413 261 R N 0.258 120.759 120.500 0.002 0.000 2.081 261 R HA -0.225 4.115 4.340 0.001 0.000 0.235 261 R C 2.329 178.619 176.300 -0.017 0.000 1.131 261 R CA 1.511 57.604 56.100 -0.010 0.000 0.960 261 R CB -0.373 29.915 30.300 -0.020 0.000 0.856 261 R HN 0.461 nan 8.270 nan 0.000 0.436 262 Q N 0.599 120.388 119.800 -0.018 0.000 2.046 262 Q HA -0.130 4.210 4.340 0.001 0.000 0.200 262 Q C 2.067 178.036 176.000 -0.052 0.000 0.975 262 Q CA 1.506 57.290 55.803 -0.032 0.000 0.836 262 Q CB 0.160 28.881 28.738 -0.027 0.000 0.896 262 Q HN 0.167 nan 8.270 nan 0.000 0.428 263 V N 0.381 120.271 119.914 -0.040 0.000 2.295 263 V HA -0.263 3.858 4.120 0.001 0.000 0.246 263 V C 2.403 178.415 176.094 -0.136 0.000 1.049 263 V CA 1.872 64.120 62.300 -0.087 0.000 1.024 263 V CB -0.795 31.016 31.823 -0.019 0.000 0.648 263 V HN 0.426 nan 8.190 nan 0.000 0.447 264 S N -0.416 115.287 115.700 0.005 0.000 2.365 264 S HA -0.326 4.144 4.470 0.001 0.000 0.225 264 S C 2.232 176.817 174.600 -0.024 0.000 1.039 264 S CA 2.387 60.622 58.200 0.059 0.000 1.033 264 S CB -0.352 62.906 63.200 0.097 0.000 0.887 264 S HN 0.560 nan 8.310 nan 0.000 0.447 265 R N -0.156 120.318 120.500 -0.043 0.000 2.081 265 R HA -0.031 4.310 4.340 0.001 0.000 0.235 265 R C 2.522 178.774 176.300 -0.080 0.000 1.131 265 R CA 1.900 57.974 56.100 -0.043 0.000 0.960 265 R CB -0.304 29.967 30.300 -0.049 0.000 0.856 265 R HN 0.478 nan 8.270 nan 0.000 0.436 266 M N -0.446 119.066 119.600 -0.148 0.000 2.080 266 M HA -0.191 4.289 4.480 0.001 0.000 0.260 266 M C 2.177 178.273 176.300 -0.339 0.000 1.068 266 M CA 1.580 56.757 55.300 -0.206 0.000 1.109 266 M CB -0.058 32.420 32.600 -0.205 0.000 1.342 266 M HN 0.052 nan 8.290 nan 0.000 0.405 267 V N -1.177 118.424 119.914 -0.520 0.000 2.323 267 V HA -0.264 3.856 4.120 0.001 0.000 0.244 267 V C 2.066 177.646 176.094 -0.858 0.000 1.041 267 V CA 1.712 63.464 62.300 -0.913 0.000 1.025 267 V CB -0.861 30.143 31.823 -1.365 0.000 0.656 267 V HN 0.397 nan 8.190 nan 0.000 0.451 268 Y N 1.104 121.103 120.300 -0.503 0.000 2.114 268 Y HA -0.321 4.229 4.550 0.001 0.000 0.282 268 Y C 2.709 178.508 175.900 -0.169 0.000 1.165 268 Y CA 2.205 60.170 58.100 -0.225 0.000 1.148 268 Y CB -0.199 38.255 38.460 -0.009 0.000 0.972 268 Y HN 0.291 nan 8.280 nan 0.000 0.504 269 Q N -0.661 119.143 119.800 0.007 0.000 2.119 269 Q HA -0.154 4.186 4.340 0.001 0.000 0.201 269 Q C 2.507 178.440 176.000 -0.111 0.000 0.972 269 Q CA 1.118 56.919 55.803 -0.003 0.000 0.847 269 Q CB -0.321 28.422 28.738 0.008 0.000 0.903 269 Q HN 0.611 nan 8.270 nan 0.000 0.433 270 A N 0.597 123.289 122.820 -0.213 0.000 1.902 270 A HA -0.168 4.153 4.320 0.001 0.000 0.217 270 A C 1.696 179.243 177.584 -0.061 0.000 1.181 270 A CA 1.168 53.097 52.037 -0.180 0.000 0.623 270 A CB -0.564 18.266 19.000 -0.284 0.000 0.818 270 A HN 0.273 nan 8.150 nan 0.000 0.443 271 F N 0.342 120.114 119.950 -0.296 0.000 2.206 271 F HA -0.029 4.499 4.527 0.002 0.000 0.298 271 F C 2.343 177.980 175.800 -0.272 0.000 1.090 271 F CA 0.787 58.596 58.000 -0.318 0.000 1.323 271 F CB -1.045 37.688 39.000 -0.444 0.000 1.028 271 F HN 0.377 nan 8.300 nan 0.000 0.492 272 E N 0.304 120.432 120.200 -0.121 0.000 2.058 272 E HA -0.247 4.103 4.350 0.001 0.000 0.194 272 E C 2.066 178.634 176.600 -0.053 0.000 0.997 272 E CA 1.529 57.861 56.400 -0.113 0.000 0.801 272 E CB -0.187 29.463 29.700 -0.084 0.000 0.746 272 E HN 0.339 nan 8.360 nan 0.000 0.450 273 K N 0.287 120.663 120.400 -0.041 0.000 2.217 273 K HA -0.040 4.280 4.320 0.001 0.000 0.202 273 K C 1.853 178.435 176.600 -0.029 0.000 1.051 273 K CA 0.591 56.861 56.287 -0.030 0.000 0.952 273 K CB 0.101 32.582 32.500 -0.030 0.000 0.736 273 K HN 0.073 nan 8.250 nan 0.000 0.453 274 L N 0.668 121.875 121.223 -0.028 0.000 2.591 274 L HA 0.045 4.385 4.340 0.001 0.000 0.228 274 L C 0.080 176.915 176.870 -0.058 0.000 1.133 274 L CA -0.311 54.508 54.840 -0.036 0.000 0.880 274 L CB -0.234 41.810 42.059 -0.025 0.000 1.033 274 L HN 0.084 nan 8.230 nan 0.000 0.450 275 S N 0.000 115.665 115.700 -0.058 0.000 2.498 275 S HA 0.000 4.470 4.470 0.001 0.000 0.327 275 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 275 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 275 S HN 0.000 nan 8.310 nan 0.000 0.517