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 3akg_1_A DATA FIRST_RESID 9 DATA SEQUENCE TFTNPLAEKR ADPHIFKHTD GYYYFTATVP EYDRIVLRRA TTLQGLATAP DATA SEQUENCE ETTIWTKHAS GVMGAHIWAP EIHFIDGKWY VYFAAGSTSD VWAIRMYVLE DATA SEQUENCE SGAANPLTGS WTEKGQIATP VSSFSLDATT FVVNGVRHLA WAQRNPAEDN DATA SEQUENCE NTSLFIAKMA NPWTISGTPT EISQPTLSWE TVGYKVNEGP AVIQHGGKVF DATA SEQUENCE LTYSASATDA NYCLGMLSAS ASADLLNAAS WTKSSQPVFK TSEATGQYGP DATA SEQUENCE GHNSFTVSED GKSDILVYHD RNYKDISGDP LNDPNRRTRL QKVYWNADGT DATA SEQUENCE PNFGIPVADG VTPVRFSSYN YPDRYIRHWD FRARIEANVT NLADSQFRVV DATA SEQUENCE TGLAGSGTIS LESANYPGYY LRHKNYEVWV EKNDGSSAFK NDASFSRRAG DATA SEQUENCE LADSADGIAF ESYNYPGRYL RHYENLLRIQ PVSTALDRQD ATFYAEK 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.297 174.700 -0.672 0.000 1.109 9 T CA 0.000 61.811 62.100 -0.482 0.000 1.349 9 T CB 0.000 68.775 68.868 -0.155 0.000 0.612 10 F N 0.496 120.451 119.950 0.007 0.000 2.556 10 F HA 0.740 5.365 4.527 0.164 0.000 0.327 10 F C 0.646 176.446 175.800 -0.001 0.000 1.059 10 F CA -0.840 57.151 58.000 -0.015 0.000 0.953 10 F CB 2.405 41.383 39.000 -0.036 0.000 1.227 10 F HN 0.685 nan 8.300 nan 0.000 0.478 11 T N 2.036 116.700 114.554 0.184 0.000 2.772 11 T HA 0.354 4.797 4.350 0.155 0.000 0.288 11 T C -0.612 174.137 174.700 0.081 0.000 0.994 11 T CA -0.827 61.337 62.100 0.107 0.000 0.951 11 T CB 0.333 69.244 68.868 0.073 0.000 0.933 11 T HN 0.310 nan 8.240 nan 0.000 0.447 12 N N 4.423 123.164 118.700 0.068 0.000 2.443 12 N HA 0.444 5.277 4.740 0.155 0.000 0.295 12 N C -2.559 172.966 175.510 0.025 0.000 1.076 12 N CA -1.714 51.350 53.050 0.024 0.000 0.919 12 N CB 1.888 40.386 38.487 0.020 0.000 1.176 12 N HN 0.320 nan 8.380 nan 0.000 0.487 13 P HA 0.092 nan 4.420 nan 0.000 0.276 13 P C 0.883 178.164 177.300 -0.031 0.000 1.244 13 P CA -0.514 62.570 63.100 -0.026 0.000 0.801 13 P CB 1.354 33.049 31.700 -0.008 0.000 1.006 14 L N 1.529 122.702 121.223 -0.084 0.000 2.072 14 L HA 0.213 4.646 4.340 0.155 0.000 0.205 14 L C 0.647 177.506 176.870 -0.020 0.000 1.079 14 L CA 1.692 56.474 54.840 -0.097 0.000 0.752 14 L CB -0.730 41.180 42.059 -0.247 0.000 0.906 14 L HN 0.550 nan 8.230 nan 0.000 0.436 15 A N -0.353 122.477 122.820 0.018 0.000 2.466 15 A HA 0.468 4.881 4.320 0.155 0.000 0.284 15 A C -0.791 176.846 177.584 0.089 0.000 1.049 15 A CA -0.795 51.306 52.037 0.108 0.000 0.760 15 A CB 0.569 19.739 19.000 0.285 0.000 1.274 15 A HN 0.107 nan 8.150 nan 0.000 0.412 16 E N 1.766 122.007 120.200 0.069 0.000 2.383 16 E HA 0.173 4.616 4.350 0.155 0.000 0.264 16 E C -0.225 176.406 176.600 0.052 0.000 1.050 16 E CA -0.012 56.421 56.400 0.055 0.000 0.896 16 E CB 0.452 30.181 29.700 0.047 0.000 0.982 16 E HN 0.634 nan 8.360 nan 0.000 0.424 17 K N 0.929 121.351 120.400 0.036 0.000 3.069 17 K HA -0.198 4.215 4.320 0.155 0.000 0.267 17 K C -0.324 176.288 176.600 0.020 0.000 1.082 17 K CA 0.687 56.984 56.287 0.017 0.000 0.782 17 K CB -0.629 31.876 32.500 0.008 0.000 1.230 17 K HN 0.304 nan 8.250 nan 0.000 0.488 18 R N -0.130 120.400 120.500 0.051 0.000 2.451 18 R HA 0.550 4.983 4.340 0.155 0.000 0.307 18 R C -0.248 176.108 176.300 0.093 0.000 0.965 18 R CA -0.275 55.871 56.100 0.076 0.000 0.865 18 R CB 1.831 32.218 30.300 0.145 0.000 1.174 18 R HN 0.236 nan 8.270 nan 0.000 0.455 19 A N 1.442 124.293 122.820 0.051 0.000 2.288 19 A HA 0.558 4.971 4.320 0.155 0.000 0.328 19 A C -0.512 177.175 177.584 0.172 0.000 1.123 19 A CA -0.432 51.628 52.037 0.038 0.000 0.861 19 A CB 0.489 19.374 19.000 -0.192 0.000 1.272 19 A HN 0.780 nan 8.150 nan 0.000 0.490 20 D N -0.601 120.020 120.400 0.368 0.000 2.697 20 D HA -0.104 4.629 4.640 0.155 0.000 0.238 20 D C -2.366 174.085 176.300 0.251 0.000 1.152 20 D CA 1.033 55.066 54.000 0.056 0.000 0.666 20 D CB -1.755 38.776 40.800 -0.450 0.000 1.037 20 D HN 0.411 nan 8.370 nan 0.000 0.423 21 P HA 0.156 nan 4.420 nan 0.000 0.276 21 P C -0.404 177.155 177.300 0.432 0.000 1.230 21 P CA 0.336 63.705 63.100 0.447 0.000 0.776 21 P CB 0.773 32.697 31.700 0.374 0.000 0.888 22 H N 2.600 121.911 119.070 0.403 0.000 2.609 22 H HA 0.610 5.260 4.556 0.156 0.000 0.344 22 H C -1.003 174.584 175.328 0.432 0.000 1.040 22 H CA -0.621 55.633 56.048 0.344 0.000 1.216 22 H CB 0.595 30.540 29.762 0.305 0.000 1.529 22 H HN 0.222 nan 8.280 nan 0.000 0.519 23 I N 5.605 126.113 120.570 -0.103 0.000 2.465 23 I HA 0.241 4.504 4.170 0.155 0.000 0.291 23 I C -1.215 174.954 176.117 0.088 0.000 1.014 23 I CA -0.884 60.490 61.300 0.124 0.000 1.093 23 I CB 1.571 39.617 38.000 0.078 0.000 1.267 23 I HN 0.491 nan 8.210 nan 0.000 0.431 24 F N 6.927 127.009 119.950 0.221 0.000 2.477 24 F HA 0.428 5.049 4.527 0.156 0.000 0.335 24 F C -0.228 175.805 175.800 0.387 0.000 1.130 24 F CA -0.671 57.503 58.000 0.290 0.000 0.948 24 F CB 1.148 40.382 39.000 0.390 0.000 1.154 24 F HN 0.292 nan 8.300 nan 0.000 0.439 25 K N 5.265 125.445 120.400 -0.367 0.000 2.276 25 K HA 0.190 4.603 4.320 0.155 0.000 0.285 25 K C -1.114 175.204 176.600 -0.471 0.000 1.062 25 K CA -0.382 55.650 56.287 -0.424 0.000 0.918 25 K CB 0.358 32.530 32.500 -0.546 0.000 1.055 25 K HN 0.773 nan 8.250 nan 0.000 0.477 26 H N 1.274 120.301 119.070 -0.072 0.000 2.544 26 H HA 0.142 4.791 4.556 0.155 0.000 0.342 26 H C 0.786 176.124 175.328 0.018 0.000 1.185 26 H CA -0.209 55.922 56.048 0.138 0.000 1.264 26 H CB 1.617 31.762 29.762 0.639 0.000 1.607 26 H HN 0.684 nan 8.280 nan 0.000 0.550 27 T N -1.274 112.961 114.554 -0.532 0.000 3.098 27 T HA -0.128 4.315 4.350 0.155 0.000 0.266 27 T C 0.739 175.251 174.700 -0.312 0.000 1.145 27 T CA 0.821 62.674 62.100 -0.412 0.000 1.092 27 T CB -0.268 68.351 68.868 -0.415 0.000 0.908 27 T HN 0.662 nan 8.240 nan 0.000 0.526 28 D N 0.576 120.824 120.400 -0.254 0.000 2.328 28 D HA 0.237 4.970 4.640 0.155 0.000 0.221 28 D C 1.598 177.993 176.300 0.160 0.000 1.072 28 D CA 0.338 54.372 54.000 0.058 0.000 0.850 28 D CB -0.676 40.304 40.800 0.299 0.000 0.922 28 D HN 0.513 nan 8.370 nan 0.000 0.516 29 G N -0.804 108.011 108.800 0.025 0.000 2.175 29 G HA2 -0.274 3.779 3.960 0.155 0.000 0.244 29 G HA3 -0.274 3.779 3.960 0.155 0.000 0.244 29 G C -0.273 174.482 174.900 -0.242 0.000 0.982 29 G CA 0.129 45.159 45.100 -0.116 0.000 0.641 29 G HN 0.390 nan 8.290 nan 0.000 0.527 30 Y N -0.606 119.711 120.300 0.027 0.000 2.446 30 Y HA 0.700 5.344 4.550 0.156 0.000 0.338 30 Y C 0.302 176.146 175.900 -0.094 0.000 1.055 30 Y CA -1.210 56.864 58.100 -0.044 0.000 1.101 30 Y CB 1.113 39.447 38.460 -0.210 0.000 1.221 30 Y HN 0.118 nan 8.280 nan 0.000 0.460 31 Y N 1.160 121.511 120.300 0.085 0.000 2.323 31 Y HA 0.366 5.009 4.550 0.156 0.000 0.331 31 Y C -0.991 174.900 175.900 -0.014 0.000 1.092 31 Y CA -0.693 57.477 58.100 0.117 0.000 1.150 31 Y CB 0.689 39.199 38.460 0.083 0.000 1.200 31 Y HN 0.427 nan 8.280 nan 0.000 0.472 32 Y N 3.490 124.090 120.300 0.500 0.000 2.341 32 Y HA 0.384 5.028 4.550 0.156 0.000 0.338 32 Y C -0.917 175.253 175.900 0.451 0.000 0.965 32 Y CA -1.057 57.291 58.100 0.413 0.000 1.108 32 Y CB 1.213 39.899 38.460 0.377 0.000 1.180 32 Y HN 0.472 nan 8.280 nan 0.000 0.458 33 F N 3.449 123.576 119.950 0.295 0.000 2.477 33 F HA 0.649 5.271 4.527 0.158 0.000 0.335 33 F C -0.606 175.304 175.800 0.183 0.000 1.130 33 F CA -0.783 57.343 58.000 0.210 0.000 0.948 33 F CB 1.388 40.463 39.000 0.126 0.000 1.154 33 F HN 0.405 nan 8.300 nan 0.000 0.439 34 T N 4.160 118.739 114.554 0.042 0.000 2.907 34 T HA 0.961 5.405 4.350 0.155 0.000 0.290 34 T C -1.411 173.183 174.700 -0.176 0.000 1.066 34 T CA -0.078 61.911 62.100 -0.184 0.000 1.012 34 T CB 1.440 70.309 68.868 0.001 0.000 1.184 34 T HN 1.240 nan 8.240 nan 0.000 0.522 35 A N 1.079 123.803 122.820 -0.160 0.000 2.586 35 A HA 0.630 5.044 4.320 0.155 0.000 0.291 35 A C -0.528 177.061 177.584 0.008 0.000 1.062 35 A CA -0.808 51.209 52.037 -0.034 0.000 0.666 35 A CB 0.716 19.650 19.000 -0.109 0.000 1.281 35 A HN 0.746 nan 8.150 nan 0.000 0.421 36 T N 1.502 116.099 114.554 0.071 0.000 2.851 36 T HA 0.485 4.928 4.350 0.155 0.000 0.298 36 T C 0.538 175.304 174.700 0.109 0.000 0.977 36 T CA 0.317 62.498 62.100 0.136 0.000 1.126 36 T CB 0.446 69.411 68.868 0.162 0.000 0.916 36 T HN 1.608 nan 8.240 nan 0.000 0.529 37 V N 2.260 122.249 119.914 0.126 0.000 2.837 37 V HA 0.444 4.657 4.120 0.155 0.000 0.310 37 V C -2.037 174.047 176.094 -0.016 0.000 1.059 37 V CA -2.320 60.004 62.300 0.040 0.000 1.004 37 V CB 1.192 33.017 31.823 0.002 0.000 1.045 37 V HN 0.455 nan 8.190 nan 0.000 0.465 38 P HA -0.068 nan 4.420 nan 0.000 0.218 38 P C 1.071 178.023 177.300 -0.580 0.000 1.148 38 P CA 1.276 64.186 63.100 -0.316 0.000 0.822 38 P CB 0.190 31.782 31.700 -0.179 0.000 0.784 39 E N -2.462 117.558 120.200 -0.299 0.000 2.418 39 E HA -0.090 4.353 4.350 0.155 0.000 0.197 39 E C -0.181 176.363 176.600 -0.094 0.000 1.026 39 E CA 0.182 56.452 56.400 -0.217 0.000 0.862 39 E CB -0.891 28.749 29.700 -0.100 0.000 0.799 39 E HN 0.223 nan 8.360 nan 0.000 0.518 40 Y N 0.371 120.741 120.300 0.117 0.000 3.305 40 Y HA -0.238 4.405 4.550 0.155 0.000 0.212 40 Y C 0.426 176.355 175.900 0.049 0.000 1.248 40 Y CA 0.664 58.864 58.100 0.167 0.000 1.359 40 Y CB -2.576 36.050 38.460 0.276 0.000 1.407 40 Y HN 0.306 nan 8.280 nan 0.000 0.572 41 D N -0.843 119.636 120.400 0.132 0.000 2.520 41 D HA 0.203 4.936 4.640 0.155 0.000 0.223 41 D C 0.699 177.002 176.300 0.006 0.000 1.186 41 D CA 0.339 54.357 54.000 0.030 0.000 0.821 41 D CB 0.516 41.297 40.800 -0.031 0.000 1.072 41 D HN 0.601 nan 8.370 nan 0.000 0.518 42 R N -0.753 119.783 120.500 0.061 0.000 2.752 42 R HA 0.557 4.990 4.340 0.155 0.000 0.277 42 R C -1.724 174.606 176.300 0.051 0.000 1.024 42 R CA -0.908 55.216 56.100 0.040 0.000 0.866 42 R CB 0.332 30.605 30.300 -0.046 0.000 1.278 42 R HN -0.107 nan 8.270 nan 0.000 0.473 43 I N 2.428 123.006 120.570 0.012 0.000 2.382 43 I HA 0.356 4.619 4.170 0.155 0.000 0.286 43 I C 0.197 176.241 176.117 -0.122 0.000 1.002 43 I CA -1.183 60.054 61.300 -0.105 0.000 1.135 43 I CB 1.928 39.758 38.000 -0.282 0.000 1.288 43 I HN 0.506 nan 8.210 nan 0.000 0.448 44 V N 4.816 124.658 119.914 -0.121 0.000 2.850 44 V HA 0.768 4.981 4.120 0.155 0.000 0.315 44 V C -0.865 175.143 176.094 -0.144 0.000 1.064 44 V CA -0.735 61.492 62.300 -0.123 0.000 0.979 44 V CB 2.188 33.941 31.823 -0.118 0.000 1.039 44 V HN 0.592 nan 8.190 nan 0.000 0.452 45 L N 2.725 123.887 121.223 -0.101 0.000 2.472 45 L HA 0.844 5.277 4.340 0.155 0.000 0.260 45 L C -0.500 176.370 176.870 -0.001 0.000 0.963 45 L CA -0.384 54.425 54.840 -0.051 0.000 0.829 45 L CB 2.050 44.100 42.059 -0.015 0.000 1.348 45 L HN 1.151 nan 8.230 nan 0.000 0.408 46 R N 2.807 123.340 120.500 0.055 0.000 2.817 46 R HA 0.956 5.389 4.340 0.155 0.000 0.268 46 R C -1.503 174.872 176.300 0.124 0.000 1.027 46 R CA -1.066 55.089 56.100 0.091 0.000 0.928 46 R CB 2.085 32.450 30.300 0.108 0.000 1.228 46 R HN 0.710 nan 8.270 nan 0.000 0.469 47 R N 0.611 121.141 120.500 0.051 0.000 2.707 47 R HA 0.856 5.289 4.340 0.155 0.000 0.272 47 R C -1.948 174.427 176.300 0.126 0.000 1.011 47 R CA -0.904 55.165 56.100 -0.052 0.000 0.893 47 R CB 2.331 32.332 30.300 -0.498 0.000 1.233 47 R HN 0.812 nan 8.270 nan 0.000 0.464 48 A N 0.242 123.215 122.820 0.255 0.000 2.612 48 A HA 0.410 4.823 4.320 0.155 0.000 0.293 48 A C 0.324 178.052 177.584 0.241 0.000 1.075 48 A CA -0.286 51.921 52.037 0.283 0.000 0.680 48 A CB 1.608 20.699 19.000 0.151 0.000 1.279 48 A HN 0.899 nan 8.150 nan 0.000 0.411 49 T N -1.710 112.855 114.554 0.018 0.000 3.035 49 T HA 0.223 4.666 4.350 0.155 0.000 0.268 49 T C 0.793 175.575 174.700 0.136 0.000 1.109 49 T CA 1.591 63.611 62.100 -0.133 0.000 1.119 49 T CB -0.740 67.982 68.868 -0.242 0.000 0.900 49 T HN 1.717 nan 8.240 nan 0.000 0.503 50 T N -1.765 112.871 114.554 0.136 0.000 2.896 50 T HA 0.629 5.072 4.350 0.155 0.000 0.297 50 T C 0.904 175.488 174.700 -0.194 0.000 1.108 50 T CA -1.009 61.126 62.100 0.059 0.000 1.004 50 T CB 1.606 70.490 68.868 0.027 0.000 1.159 50 T HN -0.020 nan 8.240 nan 0.000 0.499 51 L N 1.069 121.987 121.223 -0.509 0.000 2.012 51 L HA -0.184 4.249 4.340 0.155 0.000 0.210 51 L C 3.162 179.927 176.870 -0.175 0.000 1.073 51 L CA 1.546 56.086 54.840 -0.500 0.000 0.748 51 L CB -0.555 41.262 42.059 -0.404 0.000 0.891 51 L HN 0.765 nan 8.230 nan 0.000 0.431 52 Q N -0.026 119.762 119.800 -0.019 0.000 2.170 52 Q HA -0.140 4.293 4.340 0.155 0.000 0.203 52 Q C 2.119 178.120 176.000 0.003 0.000 0.976 52 Q CA 1.781 57.601 55.803 0.029 0.000 0.858 52 Q CB -1.164 27.610 28.738 0.059 0.000 0.907 52 Q HN 0.507 nan 8.270 nan 0.000 0.433 53 G N 1.655 110.455 108.800 -0.001 0.000 2.470 53 G HA2 -0.127 3.926 3.960 0.155 0.000 0.220 53 G HA3 -0.127 3.926 3.960 0.155 0.000 0.220 53 G C 1.532 176.456 174.900 0.040 0.000 1.121 53 G CA 0.418 45.534 45.100 0.027 0.000 0.766 53 G HN 0.288 nan 8.290 nan 0.000 0.553 54 L N 0.536 121.766 121.223 0.010 0.000 2.191 54 L HA -0.063 4.370 4.340 0.155 0.000 0.212 54 L C 3.285 180.200 176.870 0.075 0.000 1.103 54 L CA 0.745 55.616 54.840 0.052 0.000 0.769 54 L CB -0.275 41.769 42.059 -0.025 0.000 0.908 54 L HN 0.295 nan 8.230 nan 0.000 0.438 55 A N -0.099 122.739 122.820 0.030 0.000 1.972 55 A HA -0.181 4.232 4.320 0.155 0.000 0.219 55 A C 2.212 179.836 177.584 0.067 0.000 1.169 55 A CA 2.138 54.202 52.037 0.044 0.000 0.635 55 A CB -0.633 18.381 19.000 0.023 0.000 0.810 55 A HN 0.498 nan 8.150 nan 0.000 0.446 56 T N -3.659 110.933 114.554 0.064 0.000 3.085 56 T HA 0.614 5.057 4.350 0.155 0.000 0.264 56 T C 0.517 175.258 174.700 0.069 0.000 1.019 56 T CA 0.355 62.492 62.100 0.062 0.000 0.910 56 T CB -0.123 68.775 68.868 0.051 0.000 1.059 56 T HN 0.569 nan 8.240 nan 0.000 0.542 57 A N 3.616 126.488 122.820 0.087 0.000 2.401 57 A HA 0.611 5.024 4.320 0.155 0.000 0.259 57 A C -2.185 175.447 177.584 0.080 0.000 1.103 57 A CA -1.415 50.676 52.037 0.091 0.000 0.789 57 A CB 0.011 19.079 19.000 0.114 0.000 1.035 57 A HN 0.353 nan 8.150 nan 0.000 0.491 58 P HA 0.259 nan 4.420 nan 0.000 0.279 58 P C -0.614 176.706 177.300 0.034 0.000 1.239 58 P CA -0.230 62.896 63.100 0.042 0.000 0.789 58 P CB 0.880 32.600 31.700 0.033 0.000 0.933 59 E N 0.616 120.826 120.200 0.018 0.000 2.301 59 E HA 0.311 4.754 4.350 0.155 0.000 0.275 59 E C -0.262 176.334 176.600 -0.007 0.000 1.030 59 E CA -0.297 56.101 56.400 -0.003 0.000 0.852 59 E CB 0.806 30.489 29.700 -0.027 0.000 1.060 59 E HN 0.351 nan 8.360 nan 0.000 0.401 60 T N 1.754 116.302 114.554 -0.010 0.000 2.823 60 T HA 0.220 4.663 4.350 0.155 0.000 0.279 60 T C -0.342 174.339 174.700 -0.031 0.000 0.998 60 T CA -0.628 61.467 62.100 -0.010 0.000 0.994 60 T CB 1.338 70.212 68.868 0.010 0.000 0.960 60 T HN 0.267 nan 8.240 nan 0.000 0.448 61 T N 3.698 118.231 114.554 -0.035 0.000 2.727 61 T HA 0.208 4.651 4.350 0.155 0.000 0.295 61 T C 1.803 176.476 174.700 -0.045 0.000 0.915 61 T CA -0.348 61.720 62.100 -0.053 0.000 1.066 61 T CB -0.239 68.593 68.868 -0.061 0.000 0.891 61 T HN 0.609 nan 8.240 nan 0.000 0.516 62 I N -0.164 120.359 120.570 -0.079 0.000 3.030 62 I HA 0.453 4.716 4.170 0.155 0.000 0.270 62 I C 0.318 176.393 176.117 -0.069 0.000 1.211 62 I CA -0.090 61.158 61.300 -0.086 0.000 1.479 62 I CB 0.329 38.172 38.000 -0.262 0.000 1.105 62 I HN 0.526 nan 8.210 nan 0.000 0.447 63 W N 0.918 122.032 121.300 -0.311 0.000 3.573 63 W HA 0.528 5.281 4.660 0.155 0.000 0.306 63 W C -1.603 174.773 176.519 -0.238 0.000 1.227 63 W CA -0.332 56.837 57.345 -0.294 0.000 1.212 63 W CB 1.678 30.857 29.460 -0.470 0.000 1.331 63 W HN -0.296 nan 8.180 nan 0.000 0.524 64 T N 4.515 118.577 114.554 -0.820 0.000 2.887 64 T HA 0.358 4.801 4.350 0.155 0.000 0.288 64 T C -0.330 173.577 174.700 -1.321 0.000 1.021 64 T CA -1.043 60.610 62.100 -0.745 0.000 1.000 64 T CB 1.578 70.187 68.868 -0.431 0.000 1.034 64 T HN 0.413 nan 8.240 nan 0.000 0.467 65 K N 1.794 121.737 120.400 -0.762 0.000 2.440 65 K HA 0.121 4.534 4.320 0.155 0.000 0.270 65 K C -0.365 176.019 176.600 -0.360 0.000 0.980 65 K CA -0.083 55.867 56.287 -0.562 0.000 0.953 65 K CB 0.344 32.737 32.500 -0.179 0.000 0.925 65 K HN 0.679 nan 8.250 nan 0.000 0.497 66 H N 0.054 118.915 119.070 -0.349 0.000 2.732 66 H HA 0.052 4.701 4.556 0.155 0.000 0.351 66 H C 1.080 176.302 175.328 -0.178 0.000 1.090 66 H CA -0.166 55.743 56.048 -0.231 0.000 1.431 66 H CB 1.444 31.135 29.762 -0.118 0.000 1.447 66 H HN 0.857 nan 8.280 nan 0.000 0.582 67 A N 3.073 125.858 122.820 -0.059 0.000 1.972 67 A HA -0.087 4.326 4.320 0.155 0.000 0.219 67 A C 0.925 178.481 177.584 -0.047 0.000 1.169 67 A CA 1.425 53.419 52.037 -0.073 0.000 0.635 67 A CB -0.044 18.901 19.000 -0.091 0.000 0.810 67 A HN 0.632 nan 8.150 nan 0.000 0.446 68 S N -3.663 112.025 115.700 -0.020 0.000 2.556 68 S HA 0.631 5.194 4.470 0.155 0.000 0.271 68 S C 0.022 174.635 174.600 0.021 0.000 1.135 68 S CA 0.392 58.584 58.200 -0.013 0.000 0.858 68 S CB 1.139 64.325 63.200 -0.023 0.000 1.114 68 S HN 2.205 nan 8.310 nan 0.000 0.468 69 G N 0.684 109.488 108.800 0.006 0.000 2.545 69 G HA2 0.085 4.138 3.960 0.155 0.000 0.216 69 G HA3 0.085 4.138 3.960 0.155 0.000 0.216 69 G C -0.040 174.856 174.900 -0.006 0.000 1.314 69 G CA -0.018 45.093 45.100 0.017 0.000 0.906 69 G HN 2.245 nan 8.290 nan 0.000 0.563 70 V N -2.148 117.762 119.914 -0.007 0.000 3.287 70 V HA 0.517 4.730 4.120 0.155 0.000 0.306 70 V C 1.823 177.759 176.094 -0.263 0.000 1.103 70 V CA 1.089 63.335 62.300 -0.091 0.000 1.159 70 V CB 0.523 32.331 31.823 -0.025 0.000 1.036 70 V HN 1.920 nan 8.190 nan 0.000 0.487 71 M N 1.370 120.696 119.600 -0.455 0.000 2.393 71 M HA -0.164 4.409 4.480 0.155 0.000 0.201 71 M C 0.885 177.070 176.300 -0.192 0.000 0.403 71 M CA 1.118 56.147 55.300 -0.451 0.000 0.471 71 M CB -1.776 30.418 32.600 -0.677 0.000 1.669 71 M HN 1.116 nan 8.290 nan 0.000 0.864 72 G N -0.780 107.932 108.800 -0.147 0.000 3.228 72 G HA2 0.665 4.718 3.960 0.155 0.000 0.245 72 G HA3 0.665 4.718 3.960 0.155 0.000 0.245 72 G C 0.071 174.883 174.900 -0.147 0.000 1.051 72 G CA 0.641 45.679 45.100 -0.103 0.000 0.809 72 G HN 0.790 nan 8.290 nan 0.000 0.531 73 A N -0.976 121.728 122.820 -0.193 0.000 2.608 73 A HA 0.615 5.028 4.320 0.155 0.000 0.292 73 A C -0.168 177.193 177.584 -0.372 0.000 1.066 73 A CA -0.696 51.142 52.037 -0.333 0.000 0.676 73 A CB 0.050 18.763 19.000 -0.479 0.000 1.277 73 A HN 0.589 nan 8.150 nan 0.000 0.413 74 H N -0.290 118.532 119.070 -0.412 0.000 2.592 74 H HA -0.153 4.496 4.556 0.155 0.000 0.323 74 H C -0.168 174.724 175.328 -0.725 0.000 1.117 74 H CA 0.412 55.938 56.048 -0.869 0.000 1.120 74 H CB -1.120 27.736 29.762 -1.510 0.000 1.561 74 H HN 0.443 nan 8.280 nan 0.000 0.409 75 I N 1.187 121.717 120.570 -0.067 0.000 2.483 75 I HA -0.064 4.199 4.170 0.155 0.000 0.291 75 I C 0.377 176.698 176.117 0.340 0.000 1.112 75 I CA 0.322 61.726 61.300 0.173 0.000 1.350 75 I CB -0.739 37.416 38.000 0.258 0.000 1.419 75 I HN 0.347 nan 8.210 nan 0.000 0.523 76 W N 4.431 125.821 121.300 0.150 0.000 2.702 76 W HA 0.583 5.337 4.660 0.156 0.000 0.331 76 W C 0.501 177.093 176.519 0.121 0.000 1.049 76 W CA -1.591 55.796 57.345 0.071 0.000 1.230 76 W CB 1.479 30.921 29.460 -0.031 0.000 1.408 76 W HN 0.627 nan 8.180 nan 0.000 0.492 77 A N 3.192 126.180 122.820 0.280 0.000 2.578 77 A HA -0.148 4.265 4.320 0.155 0.000 0.298 77 A C -2.297 175.444 177.584 0.263 0.000 1.472 77 A CA -0.111 52.042 52.037 0.194 0.000 0.734 77 A CB -2.040 17.079 19.000 0.199 0.000 1.091 77 A HN 0.190 nan 8.150 nan 0.000 0.426 78 P HA 0.389 nan 4.420 nan 0.000 0.271 78 P C -0.115 177.290 177.300 0.175 0.000 1.218 78 P CA 0.399 63.609 63.100 0.183 0.000 0.780 78 P CB 0.756 32.477 31.700 0.035 0.000 0.901 79 E N 1.523 121.812 120.200 0.148 0.000 2.266 79 E HA 0.543 4.986 4.350 0.155 0.000 0.268 79 E C -0.737 175.915 176.600 0.086 0.000 0.879 79 E CA -0.975 55.339 56.400 -0.144 0.000 0.762 79 E CB 2.595 32.109 29.700 -0.310 0.000 1.199 79 E HN 0.412 nan 8.360 nan 0.000 0.422 80 I N 2.569 123.187 120.570 0.080 0.000 2.404 80 I HA 0.320 4.583 4.170 0.155 0.000 0.293 80 I C -1.022 175.077 176.117 -0.030 0.000 0.992 80 I CA -0.445 60.978 61.300 0.205 0.000 1.149 80 I CB 0.689 38.818 38.000 0.214 0.000 1.315 80 I HN 0.526 nan 8.210 nan 0.000 0.446 81 H N 6.343 125.499 119.070 0.144 0.000 2.821 81 H HA 0.322 4.971 4.556 0.156 0.000 0.373 81 H C -1.701 173.536 175.328 -0.152 0.000 1.165 81 H CA -0.520 55.431 56.048 -0.162 0.000 1.154 81 H CB 2.535 32.440 29.762 0.237 0.000 1.765 81 H HN 0.496 nan 8.280 nan 0.000 0.549 82 F N 3.008 122.641 119.950 -0.528 0.000 2.388 82 F HA 0.471 5.091 4.527 0.156 0.000 0.358 82 F C -0.839 174.975 175.800 0.024 0.000 1.122 82 F CA -0.513 57.245 58.000 -0.403 0.000 1.056 82 F CB 0.317 38.895 39.000 -0.704 0.000 1.155 82 F HN 0.293 nan 8.300 nan 0.000 0.461 83 I N 5.473 125.912 120.570 -0.218 0.000 2.534 83 I HA 0.230 4.494 4.170 0.155 0.000 0.288 83 I C -0.973 175.057 176.117 -0.145 0.000 1.077 83 I CA -0.975 60.310 61.300 -0.026 0.000 1.051 83 I CB 1.826 39.860 38.000 0.057 0.000 1.234 83 I HN 0.456 nan 8.210 nan 0.000 0.425 84 D N 5.308 125.657 120.400 -0.084 0.000 2.704 84 D HA -0.200 4.533 4.640 0.155 0.000 0.232 84 D C 1.167 177.370 176.300 -0.162 0.000 1.183 84 D CA 1.709 55.672 54.000 -0.062 0.000 0.647 84 D CB -0.893 39.896 40.800 -0.018 0.000 1.013 84 D HN 1.201 nan 8.370 nan 0.000 0.415 85 G N -0.720 107.873 108.800 -0.345 0.000 2.184 85 G HA2 -0.362 3.692 3.960 0.155 0.000 0.264 85 G HA3 -0.362 3.692 3.960 0.155 0.000 0.264 85 G C 0.309 174.791 174.900 -0.697 0.000 0.975 85 G CA 0.933 45.819 45.100 -0.356 0.000 0.642 85 G HN 0.558 nan 8.290 nan 0.000 0.536 86 K N -1.433 118.364 120.400 -1.005 0.000 2.443 86 K HA 0.530 4.943 4.320 0.155 0.000 0.251 86 K C -0.864 175.107 176.600 -1.049 0.000 0.972 86 K CA -1.070 54.721 56.287 -0.827 0.000 0.833 86 K CB 1.503 33.723 32.500 -0.467 0.000 1.317 86 K HN 0.103 nan 8.250 nan 0.000 0.441 87 W N 1.094 122.041 121.300 -0.589 0.000 2.316 87 W HA 0.320 5.073 4.660 0.154 0.000 0.321 87 W C -0.469 175.731 176.519 -0.531 0.000 1.203 87 W CA -0.120 57.023 57.345 -0.336 0.000 1.214 87 W CB 0.493 29.844 29.460 -0.182 0.000 1.169 87 W HN 0.363 nan 8.180 nan 0.000 0.561 88 Y N 1.451 121.970 120.300 0.364 0.000 2.406 88 Y HA 0.540 5.183 4.550 0.155 0.000 0.340 88 Y C -0.353 175.666 175.900 0.199 0.000 0.975 88 Y CA -1.290 56.939 58.100 0.215 0.000 1.056 88 Y CB 1.541 40.032 38.460 0.051 0.000 1.210 88 Y HN -0.029 nan 8.280 nan 0.000 0.448 89 V N 4.162 124.156 119.914 0.133 0.000 2.448 89 V HA 0.366 4.579 4.120 0.155 0.000 0.295 89 V C -1.165 174.914 176.094 -0.025 0.000 1.025 89 V CA -1.133 61.185 62.300 0.030 0.000 0.859 89 V CB 0.994 32.645 31.823 -0.287 0.000 0.988 89 V HN 0.570 nan 8.190 nan 0.000 0.431 90 Y N 6.109 126.537 120.300 0.213 0.000 2.331 90 Y HA 0.743 5.386 4.550 0.155 0.000 0.338 90 Y C -0.060 175.991 175.900 0.251 0.000 0.992 90 Y CA -0.689 57.523 58.100 0.187 0.000 1.121 90 Y CB 1.483 40.018 38.460 0.125 0.000 1.184 90 Y HN 0.689 nan 8.280 nan 0.000 0.469 91 F N 0.242 120.237 119.950 0.075 0.000 2.715 91 F HA 0.984 5.604 4.527 0.155 0.000 0.318 91 F C -1.466 174.380 175.800 0.076 0.000 1.141 91 F CA -1.958 56.070 58.000 0.046 0.000 0.950 91 F CB 0.872 39.814 39.000 -0.096 0.000 1.374 91 F HN 0.454 nan 8.300 nan 0.000 0.477 92 A N 0.880 123.759 122.820 0.099 0.000 2.380 92 A HA 1.031 5.444 4.320 0.155 0.000 0.315 92 A C -1.226 176.363 177.584 0.008 0.000 1.101 92 A CA -0.386 51.639 52.037 -0.020 0.000 0.771 92 A CB 1.233 20.287 19.000 0.090 0.000 1.287 92 A HN 2.178 nan 8.150 nan 0.000 0.436 93 A N 0.256 123.040 122.820 -0.060 0.000 2.577 93 A HA 0.759 5.172 4.320 0.155 0.000 0.297 93 A C -0.022 177.490 177.584 -0.120 0.000 1.060 93 A CA 0.067 52.033 52.037 -0.119 0.000 0.697 93 A CB 0.778 19.699 19.000 -0.132 0.000 1.281 93 A HN 2.064 nan 8.150 nan 0.000 0.402 94 G N -0.209 108.466 108.800 -0.209 0.000 2.568 94 G HA2 0.595 4.648 3.960 0.155 0.000 0.293 94 G HA3 0.595 4.648 3.960 0.155 0.000 0.293 94 G C 0.073 174.891 174.900 -0.137 0.000 1.347 94 G CA 0.284 45.294 45.100 -0.150 0.000 1.039 94 G HN 1.264 nan 8.290 nan 0.000 0.523 95 S N -2.273 113.367 115.700 -0.099 0.000 2.638 95 S HA 0.438 5.001 4.470 0.155 0.000 0.298 95 S C 1.800 176.336 174.600 -0.106 0.000 1.111 95 S CA 0.295 58.445 58.200 -0.083 0.000 1.027 95 S CB 1.261 64.444 63.200 -0.029 0.000 1.064 95 S HN 0.892 nan 8.310 nan 0.000 0.525 96 T N 0.621 115.123 114.554 -0.086 0.000 2.788 96 T HA -0.123 4.320 4.350 0.155 0.000 0.268 96 T C 1.983 176.646 174.700 -0.061 0.000 1.044 96 T CA 1.738 63.785 62.100 -0.088 0.000 1.139 96 T CB -0.891 67.938 68.868 -0.065 0.000 0.867 96 T HN 0.664 nan 8.240 nan 0.000 0.454 97 S N 0.731 116.411 115.700 -0.033 0.000 2.406 97 S HA -0.005 4.558 4.470 0.155 0.000 0.228 97 S C 0.730 175.333 174.600 0.006 0.000 1.020 97 S CA 0.728 58.922 58.200 -0.009 0.000 0.965 97 S CB -0.260 62.941 63.200 0.002 0.000 0.798 97 S HN 0.520 nan 8.310 nan 0.000 0.488 98 D N 1.372 121.773 120.400 0.002 0.000 2.346 98 D HA 0.265 4.998 4.640 0.155 0.000 0.255 98 D C 0.978 177.273 176.300 -0.008 0.000 1.276 98 D CA -0.324 53.698 54.000 0.037 0.000 0.941 98 D CB 1.503 42.348 40.800 0.075 0.000 1.199 98 D HN 0.097 nan 8.370 nan 0.000 0.537 99 V N 1.264 121.121 119.914 -0.095 0.000 2.867 99 V HA -0.023 4.190 4.120 0.155 0.000 0.260 99 V C 1.095 177.003 176.094 -0.310 0.000 1.099 99 V CA 0.943 63.054 62.300 -0.316 0.000 1.122 99 V CB -0.736 30.755 31.823 -0.553 0.000 0.708 99 V HN 0.465 nan 8.190 nan 0.000 0.490 100 W N 0.369 121.759 121.300 0.149 0.000 3.220 100 W HA 0.696 5.449 4.660 0.155 0.000 0.328 100 W C 1.548 178.197 176.519 0.216 0.000 1.205 100 W CA 0.029 57.488 57.345 0.191 0.000 1.773 100 W CB 0.086 29.643 29.460 0.163 0.000 1.086 100 W HN 0.210 nan 8.180 nan 0.000 0.622 101 A N 1.850 124.822 122.820 0.253 0.000 3.077 101 A HA 0.242 4.656 4.320 0.155 0.000 0.255 101 A C 0.172 177.795 177.584 0.065 0.000 1.728 101 A CA -0.062 52.083 52.037 0.180 0.000 1.383 101 A CB -1.064 18.003 19.000 0.112 0.000 1.097 101 A HN 0.037 nan 8.150 nan 0.000 0.634 102 I N 1.638 122.209 120.570 0.001 0.000 2.556 102 I HA 0.259 4.522 4.170 0.155 0.000 0.284 102 I C 0.494 176.468 176.117 -0.238 0.000 1.114 102 I CA 0.359 61.515 61.300 -0.240 0.000 1.418 102 I CB 0.001 37.629 38.000 -0.620 0.000 1.394 102 I HN 0.462 nan 8.210 nan 0.000 0.552 103 R N 5.529 125.932 120.500 -0.162 0.000 2.905 103 R HA 0.638 5.071 4.340 0.155 0.000 0.260 103 R C -0.748 175.305 176.300 -0.412 0.000 1.086 103 R CA -1.136 54.790 56.100 -0.289 0.000 0.978 103 R CB 1.476 31.564 30.300 -0.353 0.000 1.215 103 R HN 0.493 nan 8.270 nan 0.000 0.480 104 M N 1.433 120.668 119.600 -0.608 0.000 2.209 104 M HA 0.431 5.004 4.480 0.155 0.000 0.355 104 M C -1.117 174.636 176.300 -0.911 0.000 1.171 104 M CA -0.204 54.761 55.300 -0.557 0.000 1.069 104 M CB 0.937 33.290 32.600 -0.413 0.000 1.622 104 M HN 0.353 nan 8.290 nan 0.000 0.459 105 Y N 0.922 120.834 120.300 -0.646 0.000 2.570 105 Y HA 0.749 5.392 4.550 0.155 0.000 0.345 105 Y C -0.374 175.205 175.900 -0.536 0.000 1.014 105 Y CA -1.008 56.665 58.100 -0.712 0.000 1.063 105 Y CB 1.868 39.626 38.460 -1.170 0.000 1.272 105 Y HN 0.309 nan 8.280 nan 0.000 0.477 106 V N 3.250 123.086 119.914 -0.131 0.000 2.709 106 V HA 0.486 4.699 4.120 0.155 0.000 0.308 106 V C -0.700 175.395 176.094 0.001 0.000 1.062 106 V CA -0.953 61.282 62.300 -0.109 0.000 0.901 106 V CB 1.925 33.664 31.823 -0.141 0.000 1.003 106 V HN 0.532 nan 8.190 nan 0.000 0.425 107 L N 3.200 124.431 121.223 0.014 0.000 2.330 107 L HA 0.727 5.160 4.340 0.155 0.000 0.271 107 L C -0.218 176.771 176.870 0.198 0.000 1.013 107 L CA -0.466 54.416 54.840 0.069 0.000 0.816 107 L CB 2.007 44.012 42.059 -0.089 0.000 1.287 107 L HN 0.681 nan 8.230 nan 0.000 0.435 108 E N 1.094 121.397 120.200 0.172 0.000 2.266 108 E HA 0.523 4.966 4.350 0.155 0.000 0.268 108 E C -1.683 174.786 176.600 -0.218 0.000 0.879 108 E CA -0.367 55.944 56.400 -0.148 0.000 0.762 108 E CB 2.359 31.912 29.700 -0.245 0.000 1.199 108 E HN 0.477 nan 8.360 nan 0.000 0.422 109 S N 1.802 117.176 115.700 -0.543 0.000 2.571 109 S HA 0.510 5.073 4.470 0.155 0.000 0.284 109 S C 0.300 174.674 174.600 -0.377 0.000 1.128 109 S CA -0.049 57.729 58.200 -0.704 0.000 0.970 109 S CB 1.403 63.674 63.200 -1.549 0.000 1.039 109 S HN 0.654 nan 8.310 nan 0.000 0.485 110 G N 2.265 110.904 108.800 -0.268 0.000 2.880 110 G HA2 0.403 4.456 3.960 0.155 0.000 0.209 110 G HA3 0.403 4.456 3.960 0.155 0.000 0.209 110 G C 0.631 175.511 174.900 -0.034 0.000 1.157 110 G CA 0.375 45.391 45.100 -0.140 0.000 0.779 110 G HN 1.042 nan 8.290 nan 0.000 0.539 111 A N 0.065 122.847 122.820 -0.063 0.000 2.483 111 A HA 0.580 4.993 4.320 0.155 0.000 0.238 111 A C 1.853 179.577 177.584 0.233 0.000 1.070 111 A CA 0.553 52.597 52.037 0.012 0.000 0.770 111 A CB 0.492 19.419 19.000 -0.121 0.000 1.008 111 A HN 0.720 nan 8.150 nan 0.000 0.497 112 A N 1.729 124.674 122.820 0.209 0.000 1.898 112 A HA -0.053 4.360 4.320 0.155 0.000 0.216 112 A C 1.243 179.055 177.584 0.380 0.000 1.181 112 A CA 1.581 53.809 52.037 0.319 0.000 0.620 112 A CB -0.320 18.802 19.000 0.202 0.000 0.819 112 A HN 0.798 nan 8.150 nan 0.000 0.442 113 N N -0.066 118.729 118.700 0.159 0.000 2.501 113 N HA 0.249 5.082 4.740 0.155 0.000 0.245 113 N C -2.246 173.166 175.510 -0.162 0.000 0.974 113 N CA -2.247 50.829 53.050 0.042 0.000 0.941 113 N CB 1.702 40.210 38.487 0.034 0.000 1.122 113 N HN 0.043 nan 8.380 nan 0.000 0.507 114 P HA -0.049 nan 4.420 nan 0.000 0.229 114 P C 1.388 178.636 177.300 -0.085 0.000 1.160 114 P CA 0.371 63.106 63.100 -0.608 0.000 0.777 114 P CB 0.698 31.581 31.700 -1.362 0.000 0.814 115 L N 0.455 121.650 121.223 -0.047 0.000 2.093 115 L HA -0.091 4.342 4.340 0.155 0.000 0.208 115 L C 2.454 179.358 176.870 0.056 0.000 1.085 115 L CA 2.509 57.375 54.840 0.044 0.000 0.755 115 L CB -1.567 40.513 42.059 0.035 0.000 0.904 115 L HN 0.128 nan 8.230 nan 0.000 0.435 116 T N -4.561 109.999 114.554 0.011 0.000 3.001 116 T HA 0.278 4.721 4.350 0.155 0.000 0.251 116 T C 1.078 175.766 174.700 -0.020 0.000 1.040 116 T CA 0.203 62.309 62.100 0.009 0.000 0.985 116 T CB -0.377 68.491 68.868 0.000 0.000 1.011 116 T HN 0.179 nan 8.240 nan 0.000 0.509 117 G N 1.220 109.966 108.800 -0.090 0.000 2.667 117 G HA2 0.442 4.496 3.960 0.155 0.000 0.250 117 G HA3 0.442 4.496 3.960 0.155 0.000 0.250 117 G C -0.502 174.245 174.900 -0.256 0.000 1.212 117 G CA -0.502 44.467 45.100 -0.217 0.000 0.874 117 G HN 0.361 nan 8.290 nan 0.000 0.561 118 S N -0.584 114.938 115.700 -0.296 0.000 2.565 118 S HA 0.494 5.058 4.470 0.155 0.000 0.290 118 S C -1.178 173.192 174.600 -0.383 0.000 1.150 118 S CA -0.259 57.829 58.200 -0.186 0.000 1.058 118 S CB 0.982 64.132 63.200 -0.083 0.000 1.032 118 S HN 0.493 nan 8.310 nan 0.000 0.510 119 W N 1.005 122.297 121.300 -0.012 0.000 2.573 119 W HA 0.470 5.223 4.660 0.155 0.000 0.326 119 W C -0.101 176.416 176.519 -0.003 0.000 1.049 119 W CA -0.521 56.813 57.345 -0.018 0.000 1.220 119 W CB 1.259 30.724 29.460 0.009 0.000 1.373 119 W HN 0.359 nan 8.180 nan 0.000 0.507 120 T N 2.255 116.907 114.554 0.164 0.000 2.824 120 T HA 0.262 4.705 4.350 0.155 0.000 0.280 120 T C -0.506 174.243 174.700 0.082 0.000 0.995 120 T CA -0.882 61.266 62.100 0.080 0.000 1.009 120 T CB 0.980 69.824 68.868 -0.040 0.000 0.955 120 T HN 0.265 nan 8.240 nan 0.000 0.452 121 E N 2.420 122.678 120.200 0.096 0.000 2.217 121 E HA 0.108 4.551 4.350 0.155 0.000 0.279 121 E C 0.595 177.166 176.600 -0.048 0.000 1.068 121 E CA -0.422 56.022 56.400 0.074 0.000 0.882 121 E CB 0.601 30.410 29.700 0.181 0.000 1.039 121 E HN 0.296 nan 8.360 nan 0.000 0.418 122 K N 2.218 122.539 120.400 -0.132 0.000 2.404 122 K HA 0.136 4.549 4.320 0.155 0.000 0.194 122 K C 0.789 177.270 176.600 -0.198 0.000 1.023 122 K CA 0.399 56.475 56.287 -0.352 0.000 1.094 122 K CB 0.536 32.624 32.500 -0.686 0.000 0.841 122 K HN 0.785 nan 8.250 nan 0.000 0.523 123 G N 1.498 110.281 108.800 -0.028 0.000 2.627 123 G HA2 -0.259 3.794 3.960 0.155 0.000 0.214 123 G HA3 -0.259 3.794 3.960 0.155 0.000 0.214 123 G C -0.988 173.931 174.900 0.033 0.000 1.331 123 G CA -0.616 44.524 45.100 0.067 0.000 0.891 123 G HN 0.243 nan 8.290 nan 0.000 0.539 124 Q N -0.496 119.257 119.800 -0.079 0.000 2.314 124 Q HA 0.482 4.915 4.340 0.155 0.000 0.258 124 Q C 0.496 176.310 176.000 -0.309 0.000 0.954 124 Q CA -0.538 54.971 55.803 -0.489 0.000 0.890 124 Q CB 0.397 28.819 28.738 -0.528 0.000 1.210 124 Q HN 0.475 nan 8.270 nan 0.000 0.410 125 I N 3.623 123.960 120.570 -0.389 0.000 2.421 125 I HA 0.100 4.363 4.170 0.155 0.000 0.291 125 I C 0.337 176.252 176.117 -0.337 0.000 1.089 125 I CA -0.323 60.799 61.300 -0.297 0.000 1.354 125 I CB 0.605 38.397 38.000 -0.346 0.000 1.413 125 I HN 0.612 nan 8.210 nan 0.000 0.513 126 A N 5.678 128.356 122.820 -0.235 0.000 2.440 126 A HA 0.514 4.927 4.320 0.155 0.000 0.251 126 A C 0.424 177.865 177.584 -0.239 0.000 1.089 126 A CA -0.115 51.799 52.037 -0.205 0.000 0.779 126 A CB 0.150 19.075 19.000 -0.126 0.000 1.022 126 A HN 0.760 nan 8.150 nan 0.000 0.492 127 T N 0.300 114.728 114.554 -0.210 0.000 2.906 127 T HA 0.627 5.070 4.350 0.155 0.000 0.295 127 T C -2.047 172.597 174.700 -0.093 0.000 1.061 127 T CA -1.417 60.583 62.100 -0.168 0.000 1.000 127 T CB 1.369 70.126 68.868 -0.187 0.000 1.103 127 T HN 0.272 nan 8.240 nan 0.000 0.486 128 P HA -0.005 nan 4.420 nan 0.000 0.215 128 P C 0.177 177.458 177.300 -0.031 0.000 1.157 128 P CA 0.580 63.663 63.100 -0.029 0.000 0.874 128 P CB -0.053 31.646 31.700 -0.002 0.000 0.790 129 V N -0.364 119.525 119.914 -0.042 0.000 2.509 129 V HA 0.241 4.454 4.120 0.155 0.000 0.284 129 V C 0.555 176.626 176.094 -0.039 0.000 1.047 129 V CA -0.442 61.839 62.300 -0.033 0.000 0.952 129 V CB 1.408 33.211 31.823 -0.033 0.000 0.988 129 V HN -0.030 nan 8.190 nan 0.000 0.469 130 S N 3.917 119.606 115.700 -0.018 0.000 2.592 130 S HA 0.587 5.150 4.470 0.155 0.000 0.305 130 S C -0.131 174.479 174.600 0.018 0.000 1.118 130 S CA -0.111 58.081 58.200 -0.015 0.000 1.075 130 S CB -0.288 62.907 63.200 -0.009 0.000 1.107 130 S HN 1.100 nan 8.310 nan 0.000 0.503 131 S N 3.951 119.668 115.700 0.028 0.000 2.615 131 S HA 0.547 5.110 4.470 0.155 0.000 0.269 131 S C -0.680 174.005 174.600 0.142 0.000 1.161 131 S CA -0.928 57.330 58.200 0.097 0.000 0.817 131 S CB 0.167 63.428 63.200 0.100 0.000 1.131 131 S HN 0.521 nan 8.310 nan 0.000 0.467 132 F N 2.431 122.414 119.950 0.054 0.000 2.460 132 F HA 0.313 4.933 4.527 0.155 0.000 0.413 132 F C 0.090 175.954 175.800 0.107 0.000 0.967 132 F CA 1.341 59.393 58.000 0.087 0.000 1.122 132 F CB -0.207 38.855 39.000 0.104 0.000 0.927 132 F HN 0.651 nan 8.300 nan 0.000 0.527 133 S N 6.600 122.180 115.700 -0.200 0.000 2.546 133 S HA 0.827 5.390 4.470 0.155 0.000 0.272 133 S C -0.910 173.607 174.600 -0.140 0.000 1.140 133 S CA -0.699 57.474 58.200 -0.045 0.000 0.920 133 S CB 1.821 64.987 63.200 -0.056 0.000 1.083 133 S HN 0.794 nan 8.310 nan 0.000 0.476 134 L N -0.977 120.280 121.223 0.057 0.000 2.999 134 L HA 0.697 5.130 4.340 0.155 0.000 0.274 134 L C -1.623 175.384 176.870 0.228 0.000 1.044 134 L CA -1.081 53.816 54.840 0.095 0.000 0.943 134 L CB 1.166 43.297 42.059 0.120 0.000 1.522 134 L HN 0.499 nan 8.230 nan 0.000 0.400 135 D N -0.410 120.144 120.400 0.257 0.000 2.800 135 D HA -0.143 4.590 4.640 0.155 0.000 0.232 135 D C 0.368 176.826 176.300 0.263 0.000 1.137 135 D CA 1.409 55.588 54.000 0.299 0.000 0.718 135 D CB -1.123 39.856 40.800 0.298 0.000 1.084 135 D HN 1.080 nan 8.370 nan 0.000 0.432 136 A N 0.100 123.055 122.820 0.224 0.000 2.546 136 A HA 0.411 4.824 4.320 0.155 0.000 0.243 136 A C 0.855 178.479 177.584 0.067 0.000 1.063 136 A CA 1.113 53.248 52.037 0.163 0.000 0.757 136 A CB 0.642 19.684 19.000 0.069 0.000 0.991 136 A HN 0.194 nan 8.150 nan 0.000 0.503 137 T N 0.655 115.237 114.554 0.046 0.000 2.903 137 T HA 0.660 5.103 4.350 0.155 0.000 0.299 137 T C -0.482 174.168 174.700 -0.084 0.000 1.093 137 T CA 0.019 62.119 62.100 -0.000 0.000 1.002 137 T CB 1.685 70.693 68.868 0.232 0.000 1.127 137 T HN 0.975 nan 8.240 nan 0.000 0.488 138 T N 2.618 117.017 114.554 -0.258 0.000 2.900 138 T HA 0.846 5.289 4.350 0.155 0.000 0.295 138 T C -1.718 173.070 174.700 0.147 0.000 1.044 138 T CA -0.596 61.361 62.100 -0.240 0.000 0.995 138 T CB 0.565 69.097 68.868 -0.560 0.000 1.072 138 T HN 0.582 nan 8.240 nan 0.000 0.473 139 F N 0.894 120.884 119.950 0.067 0.000 2.741 139 F HA 0.763 5.384 4.527 0.156 0.000 0.311 139 F C -1.978 173.930 175.800 0.180 0.000 1.149 139 F CA -1.290 56.812 58.000 0.170 0.000 0.930 139 F CB 0.694 39.811 39.000 0.195 0.000 1.312 139 F HN 0.331 nan 8.300 nan 0.000 0.450 140 V N 2.283 122.373 119.914 0.295 0.000 2.448 140 V HA 0.771 4.984 4.120 0.155 0.000 0.295 140 V C -0.897 175.353 176.094 0.260 0.000 1.025 140 V CA -0.791 61.630 62.300 0.202 0.000 0.859 140 V CB 1.595 33.510 31.823 0.154 0.000 0.988 140 V HN 0.771 nan 8.190 nan 0.000 0.431 141 V N 3.985 124.044 119.914 0.243 0.000 2.577 141 V HA 0.503 4.716 4.120 0.155 0.000 0.303 141 V C 0.358 176.531 176.094 0.132 0.000 1.042 141 V CA -0.809 61.595 62.300 0.174 0.000 0.872 141 V CB 1.586 33.492 31.823 0.139 0.000 0.998 141 V HN 0.962 nan 8.190 nan 0.000 0.423 142 N N 3.575 122.319 118.700 0.074 0.000 2.725 142 N HA -0.201 4.632 4.740 0.155 0.000 0.251 142 N C 1.086 176.627 175.510 0.053 0.000 1.031 142 N CA 1.879 54.957 53.050 0.046 0.000 0.720 142 N CB -1.005 37.499 38.487 0.029 0.000 0.930 142 N HN 1.788 nan 8.380 nan 0.000 0.543 143 G N -2.581 106.254 108.800 0.057 0.000 2.184 143 G HA2 -0.278 3.775 3.960 0.155 0.000 0.264 143 G HA3 -0.278 3.775 3.960 0.155 0.000 0.264 143 G C -0.020 174.900 174.900 0.033 0.000 0.975 143 G CA 0.502 45.627 45.100 0.041 0.000 0.642 143 G HN 0.893 nan 8.290 nan 0.000 0.536 144 V N 0.953 120.905 119.914 0.063 0.000 2.409 144 V HA 0.532 4.745 4.120 0.155 0.000 0.291 144 V C 0.716 176.814 176.094 0.007 0.000 1.020 144 V CA -0.883 61.420 62.300 0.004 0.000 0.848 144 V CB 1.611 33.433 31.823 -0.001 0.000 0.990 144 V HN 0.468 nan 8.190 nan 0.000 0.430 145 R N 3.149 123.583 120.500 -0.110 0.000 2.347 145 R HA 0.376 4.809 4.340 0.155 0.000 0.304 145 R C -0.777 175.319 176.300 -0.340 0.000 1.072 145 R CA -0.121 55.887 56.100 -0.152 0.000 0.980 145 R CB 0.323 30.532 30.300 -0.152 0.000 0.986 145 R HN 0.809 nan 8.270 nan 0.000 0.448 146 H N 2.257 121.029 119.070 -0.496 0.000 2.670 146 H HA 0.427 5.076 4.556 0.155 0.000 0.361 146 H C -1.079 173.914 175.328 -0.560 0.000 1.169 146 H CA -0.694 55.033 56.048 -0.534 0.000 1.198 146 H CB 1.648 30.962 29.762 -0.746 0.000 1.700 146 H HN 0.372 nan 8.280 nan 0.000 0.542 147 L N 1.194 122.366 121.223 -0.085 0.000 2.346 147 L HA 0.781 5.214 4.340 0.155 0.000 0.276 147 L C -0.831 176.284 176.870 0.408 0.000 1.006 147 L CA -0.418 54.464 54.840 0.071 0.000 0.817 147 L CB 1.184 43.277 42.059 0.056 0.000 1.272 147 L HN 0.792 nan 8.230 nan 0.000 0.421 148 A N 3.874 126.992 122.820 0.497 0.000 2.374 148 A HA 0.909 5.322 4.320 0.155 0.000 0.317 148 A C -1.671 176.220 177.584 0.511 0.000 1.094 148 A CA -0.363 51.948 52.037 0.457 0.000 0.765 148 A CB 0.884 20.107 19.000 0.371 0.000 1.268 148 A HN 0.924 nan 8.150 nan 0.000 0.438 149 W N -0.392 120.974 121.300 0.110 0.000 2.923 149 W HA 0.729 5.482 4.660 0.155 0.000 0.373 149 W C -0.711 175.890 176.519 0.137 0.000 1.205 149 W CA -0.452 56.950 57.345 0.096 0.000 1.180 149 W CB 0.980 30.474 29.460 0.056 0.000 1.477 149 W HN 1.045 nan 8.180 nan 0.000 0.581 150 A N 1.728 124.735 122.820 0.312 0.000 2.304 150 A HA 0.725 5.138 4.320 0.155 0.000 0.323 150 A C -0.966 176.837 177.584 0.364 0.000 1.195 150 A CA -0.608 51.565 52.037 0.227 0.000 0.826 150 A CB 1.477 20.613 19.000 0.227 0.000 1.184 150 A HN 0.718 nan 8.150 nan 0.000 0.496 151 Q N 1.189 121.199 119.800 0.351 0.000 2.391 151 Q HA 0.498 4.931 4.340 0.155 0.000 0.279 151 Q C -0.884 175.323 176.000 0.346 0.000 1.028 151 Q CA -0.952 55.050 55.803 0.331 0.000 0.836 151 Q CB 1.663 30.517 28.738 0.192 0.000 1.414 151 Q HN 0.743 nan 8.270 nan 0.000 0.397 152 R N 2.618 123.296 120.500 0.297 0.000 2.404 152 R HA 0.129 4.562 4.340 0.155 0.000 0.315 152 R C -0.745 175.672 176.300 0.195 0.000 1.032 152 R CA 0.127 56.364 56.100 0.228 0.000 0.992 152 R CB 0.085 30.501 30.300 0.193 0.000 0.959 152 R HN 0.543 nan 8.270 nan 0.000 0.428 153 N N 6.183 125.022 118.700 0.231 0.000 2.405 153 N HA 0.120 4.953 4.740 0.155 0.000 0.260 153 N C -2.002 173.573 175.510 0.108 0.000 1.152 153 N CA -2.115 51.056 53.050 0.200 0.000 0.948 153 N CB 1.349 39.969 38.487 0.222 0.000 1.111 153 N HN 0.402 nan 8.380 nan 0.000 0.485 154 P HA -0.033 nan 4.420 nan 0.000 0.220 154 P C 0.536 177.861 177.300 0.042 0.000 1.148 154 P CA 0.957 64.091 63.100 0.056 0.000 0.803 154 P CB 0.199 31.928 31.700 0.048 0.000 0.782 155 A N -0.886 121.961 122.820 0.045 0.000 2.206 155 A HA -0.037 4.376 4.320 0.155 0.000 0.211 155 A C 0.859 178.456 177.584 0.022 0.000 1.158 155 A CA 0.652 52.707 52.037 0.031 0.000 0.761 155 A CB -0.640 18.379 19.000 0.032 0.000 0.801 155 A HN 0.205 nan 8.150 nan 0.000 0.473 156 E N -0.192 120.023 120.200 0.026 0.000 2.214 156 E HA 0.289 4.732 4.350 0.155 0.000 0.274 156 E C -1.297 175.307 176.600 0.008 0.000 0.977 156 E CA -0.637 55.769 56.400 0.011 0.000 0.827 156 E CB 1.160 30.864 29.700 0.007 0.000 1.130 156 E HN 0.173 nan 8.360 nan 0.000 0.394 157 D N 2.576 122.975 120.400 -0.002 0.000 2.631 157 D HA 0.086 4.819 4.640 0.155 0.000 0.227 157 D C -1.082 175.217 176.300 -0.003 0.000 1.146 157 D CA -0.153 53.846 54.000 -0.003 0.000 1.009 157 D CB -0.419 40.378 40.800 -0.005 0.000 1.057 157 D HN 0.429 nan 8.370 nan 0.000 0.509 158 N N 0.297 118.997 118.700 -0.000 0.000 3.449 158 N HA 0.255 5.088 4.740 0.155 0.000 0.312 158 N C -0.090 175.415 175.510 -0.009 0.000 1.582 158 N CA -0.672 52.380 53.050 0.004 0.000 0.850 158 N CB 0.251 38.737 38.487 -0.002 0.000 1.822 158 N HN -0.133 nan 8.380 nan 0.000 0.577 159 N N -1.370 117.327 118.700 -0.004 0.000 2.319 159 N HA 0.223 5.056 4.740 0.155 0.000 0.189 159 N C -0.545 174.987 175.510 0.037 0.000 1.042 159 N CA 1.724 54.739 53.050 -0.059 0.000 0.879 159 N CB 0.089 38.523 38.487 -0.087 0.000 1.052 159 N HN 0.868 nan 8.380 nan 0.000 0.446 160 T N -2.760 111.852 114.554 0.096 0.000 2.923 160 T HA 0.743 5.187 4.350 0.155 0.000 0.311 160 T C -0.746 173.998 174.700 0.074 0.000 1.183 160 T CA -0.893 61.307 62.100 0.166 0.000 1.020 160 T CB 2.006 71.032 68.868 0.264 0.000 1.165 160 T HN -0.104 nan 8.240 nan 0.000 0.482 161 S N 0.659 116.405 115.700 0.076 0.000 2.715 161 S HA 0.743 5.306 4.470 0.155 0.000 0.307 161 S C -0.599 173.885 174.600 -0.193 0.000 1.119 161 S CA -1.054 57.071 58.200 -0.125 0.000 0.937 161 S CB 0.892 63.955 63.200 -0.229 0.000 1.150 161 S HN 0.697 nan 8.310 nan 0.000 0.521 162 L N 1.794 122.739 121.223 -0.463 0.000 2.289 162 L HA 0.572 5.005 4.340 0.155 0.000 0.285 162 L C -1.358 175.028 176.870 -0.806 0.000 1.049 162 L CA -0.244 54.296 54.840 -0.500 0.000 0.804 162 L CB 0.402 42.145 42.059 -0.526 0.000 1.195 162 L HN 0.502 nan 8.230 nan 0.000 0.428 163 F N 3.164 122.657 119.950 -0.763 0.000 2.577 163 F HA 0.632 5.252 4.527 0.155 0.000 0.318 163 F C -0.086 175.157 175.800 -0.928 0.000 1.065 163 F CA -0.593 56.818 58.000 -0.983 0.000 0.929 163 F CB 2.232 40.277 39.000 -1.591 0.000 1.237 163 F HN 0.244 nan 8.300 nan 0.000 0.468 164 I N 1.521 121.871 120.570 -0.366 0.000 2.730 164 I HA 0.872 5.135 4.170 0.155 0.000 0.298 164 I C -1.491 174.733 176.117 0.178 0.000 1.089 164 I CA -0.486 60.800 61.300 -0.023 0.000 1.041 164 I CB 1.702 39.761 38.000 0.097 0.000 1.235 164 I HN 0.724 nan 8.210 nan 0.000 0.423 165 A N 6.258 129.292 122.820 0.357 0.000 2.606 165 A HA 0.563 4.976 4.320 0.155 0.000 0.293 165 A C -1.340 176.302 177.584 0.096 0.000 1.082 165 A CA -0.841 51.361 52.037 0.275 0.000 0.685 165 A CB 1.590 20.813 19.000 0.372 0.000 1.284 165 A HN 0.643 nan 8.150 nan 0.000 0.408 166 K N 0.369 120.734 120.400 -0.058 0.000 2.230 166 K HA 0.477 4.890 4.320 0.155 0.000 0.253 166 K C -0.506 175.985 176.600 -0.181 0.000 1.008 166 K CA 0.269 56.406 56.287 -0.251 0.000 0.910 166 K CB 0.430 32.790 32.500 -0.233 0.000 0.994 166 K HN 0.689 nan 8.250 nan 0.000 0.495 167 M N 0.840 120.298 119.600 -0.236 0.000 2.393 167 M HA 0.238 4.811 4.480 0.155 0.000 0.316 167 M C 0.464 176.621 176.300 -0.239 0.000 1.087 167 M CA -0.489 54.674 55.300 -0.229 0.000 0.937 167 M CB 2.034 34.487 32.600 -0.245 0.000 1.668 167 M HN 0.791 nan 8.290 nan 0.000 0.438 168 A N 2.581 125.243 122.820 -0.263 0.000 1.935 168 A HA 0.077 4.490 4.320 0.155 0.000 0.214 168 A C 0.457 177.825 177.584 -0.359 0.000 1.178 168 A CA 1.486 53.359 52.037 -0.272 0.000 0.640 168 A CB -0.227 18.618 19.000 -0.259 0.000 0.825 168 A HN 0.940 nan 8.150 nan 0.000 0.447 169 N N -3.911 114.483 118.700 -0.511 0.000 3.106 169 N HA 0.380 5.213 4.740 0.155 0.000 0.253 169 N C -3.099 172.001 175.510 -0.684 0.000 1.506 169 N CA -1.496 51.143 53.050 -0.685 0.000 0.876 169 N CB 0.265 38.094 38.487 -1.096 0.000 1.452 169 N HN -0.299 nan 8.380 nan 0.000 0.542 170 P HA 0.062 nan 4.420 nan 0.000 0.230 170 P C -0.214 177.009 177.300 -0.128 0.000 1.158 170 P CA 1.009 63.849 63.100 -0.433 0.000 0.769 170 P CB -0.156 30.963 31.700 -0.970 0.000 0.807 171 W N -2.842 118.336 121.300 -0.203 0.000 2.684 171 W HA 0.462 5.215 4.660 0.155 0.000 0.381 171 W C -0.949 175.486 176.519 -0.140 0.000 0.975 171 W CA -0.277 56.982 57.345 -0.143 0.000 1.789 171 W CB -0.650 28.737 29.460 -0.121 0.000 1.161 171 W HN -0.370 nan 8.180 nan 0.000 0.564 172 T N 3.087 117.400 114.554 -0.402 0.000 2.991 172 T HA 0.407 4.851 4.350 0.155 0.000 0.303 172 T C -0.201 174.328 174.700 -0.286 0.000 1.015 172 T CA -0.671 61.230 62.100 -0.332 0.000 1.007 172 T CB 1.693 70.303 68.868 -0.430 0.000 1.034 172 T HN 0.195 nan 8.240 nan 0.000 0.446 173 I N 0.830 121.265 120.570 -0.226 0.000 2.720 173 I HA 0.716 4.979 4.170 0.155 0.000 0.287 173 I C 0.371 176.400 176.117 -0.146 0.000 1.090 173 I CA -0.416 60.777 61.300 -0.177 0.000 1.384 173 I CB 0.931 38.844 38.000 -0.146 0.000 1.420 173 I HN 0.613 nan 8.210 nan 0.000 0.575 174 S N 3.401 119.028 115.700 -0.123 0.000 2.501 174 S HA 0.850 5.413 4.470 0.155 0.000 0.301 174 S C 0.284 174.850 174.600 -0.057 0.000 1.096 174 S CA -0.042 58.098 58.200 -0.101 0.000 1.063 174 S CB 1.153 64.281 63.200 -0.121 0.000 1.042 174 S HN 1.855 nan 8.310 nan 0.000 0.494 175 G N 1.924 110.699 108.800 -0.040 0.000 2.569 175 G HA2 -0.088 3.965 3.960 0.155 0.000 0.259 175 G HA3 -0.088 3.965 3.960 0.155 0.000 0.259 175 G C 0.023 174.933 174.900 0.017 0.000 1.263 175 G CA 0.112 45.205 45.100 -0.011 0.000 0.928 175 G HN 2.152 nan 8.290 nan 0.000 0.572 176 T N -0.453 114.127 114.554 0.043 0.000 2.888 176 T HA 0.723 5.166 4.350 0.155 0.000 0.284 176 T C -2.426 172.352 174.700 0.130 0.000 1.017 176 T CA -0.897 61.249 62.100 0.076 0.000 1.022 176 T CB 2.206 71.112 68.868 0.064 0.000 1.013 176 T HN 0.579 nan 8.240 nan 0.000 0.465 177 P HA 0.404 nan 4.420 nan 0.000 0.274 177 P C -0.641 176.782 177.300 0.206 0.000 1.246 177 P CA -0.413 62.847 63.100 0.267 0.000 0.795 177 P CB 0.442 32.364 31.700 0.371 0.000 1.006 178 T N 0.531 115.176 114.554 0.152 0.000 2.807 178 T HA 0.238 4.681 4.350 0.155 0.000 0.279 178 T C -0.476 174.148 174.700 -0.126 0.000 0.993 178 T CA -0.587 61.549 62.100 0.060 0.000 0.970 178 T CB 0.910 69.808 68.868 0.049 0.000 0.950 178 T HN 0.373 nan 8.240 nan 0.000 0.441 179 E N 3.140 123.158 120.200 -0.303 0.000 2.217 179 E HA 0.171 4.614 4.350 0.155 0.000 0.279 179 E C 0.832 177.129 176.600 -0.506 0.000 1.068 179 E CA -0.234 55.663 56.400 -0.838 0.000 0.882 179 E CB 0.242 29.442 29.700 -0.833 0.000 1.039 179 E HN 0.725 nan 8.360 nan 0.000 0.418 180 I N 0.996 121.227 120.570 -0.565 0.000 4.057 180 I HA 0.318 4.581 4.170 0.155 0.000 0.334 180 I C 0.345 176.206 176.117 -0.426 0.000 1.308 180 I CA -0.463 60.577 61.300 -0.434 0.000 1.125 180 I CB 0.762 38.404 38.000 -0.597 0.000 1.034 180 I HN 0.199 nan 8.210 nan 0.000 0.401 181 S N 1.269 116.673 115.700 -0.494 0.000 2.542 181 S HA 0.457 5.020 4.470 0.155 0.000 0.276 181 S C -1.503 172.839 174.600 -0.429 0.000 1.148 181 S CA -0.614 57.320 58.200 -0.443 0.000 0.886 181 S CB 1.577 64.430 63.200 -0.578 0.000 1.109 181 S HN 0.514 nan 8.310 nan 0.000 0.458 182 Q N 3.038 122.646 119.800 -0.320 0.000 2.397 182 Q HA 0.695 5.128 4.340 0.155 0.000 0.275 182 Q C -2.967 172.901 176.000 -0.219 0.000 1.090 182 Q CA -2.482 53.169 55.803 -0.253 0.000 0.809 182 Q CB 2.222 30.845 28.738 -0.193 0.000 1.362 182 Q HN 0.363 nan 8.270 nan 0.000 0.431 183 P HA 0.020 nan 4.420 nan 0.000 0.279 183 P C -0.072 177.133 177.300 -0.158 0.000 1.318 183 P CA 0.043 63.043 63.100 -0.167 0.000 0.819 183 P CB 0.949 32.590 31.700 -0.097 0.000 0.927 184 T N 0.369 114.803 114.554 -0.199 0.000 2.966 184 T HA 0.180 4.623 4.350 0.155 0.000 0.254 184 T C 0.773 175.350 174.700 -0.207 0.000 0.961 184 T CA -0.024 61.978 62.100 -0.164 0.000 0.915 184 T CB -0.206 68.586 68.868 -0.127 0.000 1.186 184 T HN 0.071 nan 8.240 nan 0.000 0.505 185 L N 3.029 124.045 121.223 -0.345 0.000 2.436 185 L HA 0.360 4.793 4.340 0.155 0.000 0.265 185 L C 2.200 178.827 176.870 -0.405 0.000 1.168 185 L CA -0.194 54.391 54.840 -0.426 0.000 0.815 185 L CB 0.772 42.398 42.059 -0.722 0.000 1.109 185 L HN 0.330 nan 8.230 nan 0.000 0.462 186 S N 1.484 117.056 115.700 -0.213 0.000 2.374 186 S HA -0.191 4.372 4.470 0.155 0.000 0.227 186 S C 1.404 175.992 174.600 -0.021 0.000 1.037 186 S CA 1.333 59.492 58.200 -0.068 0.000 1.024 186 S CB -0.478 62.748 63.200 0.043 0.000 0.861 186 S HN 0.865 nan 8.310 nan 0.000 0.456 187 W N 1.432 122.738 121.300 0.010 0.000 3.180 187 W HA 0.364 5.118 4.660 0.157 0.000 0.254 187 W C 0.813 177.343 176.519 0.020 0.000 1.318 187 W CA 0.307 57.656 57.345 0.006 0.000 1.608 187 W CB -0.575 28.879 29.460 -0.010 0.000 1.124 187 W HN 0.417 nan 8.180 nan 0.000 0.694 188 E N 0.955 120.959 120.200 -0.327 0.000 2.452 188 E HA -0.036 4.407 4.350 0.155 0.000 0.197 188 E C 1.223 177.777 176.600 -0.076 0.000 1.022 188 E CA 1.042 57.294 56.400 -0.246 0.000 0.890 188 E CB 0.329 29.743 29.700 -0.475 0.000 0.918 188 E HN 0.172 nan 8.360 nan 0.000 0.496 189 T N -1.924 112.591 114.554 -0.064 0.000 3.252 189 T HA 0.239 4.682 4.350 0.155 0.000 0.286 189 T C 0.233 174.929 174.700 -0.007 0.000 1.013 189 T CA -0.390 61.692 62.100 -0.030 0.000 0.914 189 T CB 0.061 68.892 68.868 -0.063 0.000 1.131 189 T HN -0.223 nan 8.240 nan 0.000 0.529 190 V N 2.091 122.021 119.914 0.027 0.000 2.427 190 V HA 0.586 4.799 4.120 0.155 0.000 0.268 190 V C 1.689 177.770 176.094 -0.020 0.000 1.046 190 V CA 0.835 63.144 62.300 0.014 0.000 0.970 190 V CB -0.208 31.648 31.823 0.055 0.000 1.001 190 V HN 0.814 nan 8.190 nan 0.000 0.476 191 G N 4.608 113.332 108.800 -0.127 0.000 3.909 191 G HA2 -0.276 3.777 3.960 0.155 0.000 0.218 191 G HA3 -0.276 3.777 3.960 0.155 0.000 0.218 191 G C -0.192 174.321 174.900 -0.645 0.000 1.404 191 G CA 0.500 45.396 45.100 -0.339 0.000 0.905 191 G HN 0.607 nan 8.290 nan 0.000 0.589 192 Y N 0.768 121.075 120.300 0.012 0.000 2.553 192 Y HA 0.643 5.286 4.550 0.155 0.000 0.347 192 Y C 0.155 176.058 175.900 0.004 0.000 1.019 192 Y CA -1.057 57.040 58.100 -0.005 0.000 1.032 192 Y CB 1.590 40.043 38.460 -0.012 0.000 1.284 192 Y HN 0.120 nan 8.280 nan 0.000 0.466 193 K N 2.402 122.899 120.400 0.160 0.000 2.250 193 K HA 0.537 4.950 4.320 0.155 0.000 0.280 193 K C -1.302 175.343 176.600 0.075 0.000 1.098 193 K CA -0.276 56.051 56.287 0.067 0.000 0.916 193 K CB 0.583 33.095 32.500 0.019 0.000 1.209 193 K HN 0.286 nan 8.250 nan 0.000 0.461 194 V N 3.110 123.076 119.914 0.087 0.000 2.638 194 V HA 0.240 4.453 4.120 0.155 0.000 0.306 194 V C -0.604 175.540 176.094 0.084 0.000 1.052 194 V CA -1.027 61.340 62.300 0.111 0.000 0.885 194 V CB 1.879 33.819 31.823 0.195 0.000 0.999 194 V HN 0.736 nan 8.190 nan 0.000 0.424 195 N N 3.979 122.702 118.700 0.039 0.000 2.407 195 N HA 0.646 5.480 4.740 0.155 0.000 0.277 195 N C -0.807 174.746 175.510 0.072 0.000 0.995 195 N CA -0.691 52.369 53.050 0.016 0.000 0.903 195 N CB 2.015 40.335 38.487 -0.279 0.000 1.218 195 N HN 0.907 nan 8.380 nan 0.000 0.487 196 E N 0.162 120.452 120.200 0.150 0.000 2.442 196 E HA 0.473 4.916 4.350 0.155 0.000 0.271 196 E C -0.149 176.504 176.600 0.088 0.000 1.002 196 E CA -1.291 55.203 56.400 0.157 0.000 0.864 196 E CB 0.963 30.814 29.700 0.252 0.000 1.573 196 E HN 0.412 nan 8.360 nan 0.000 0.456 197 G N 1.686 110.499 108.800 0.021 0.000 2.366 197 G HA2 -0.184 3.869 3.960 0.155 0.000 0.299 197 G HA3 -0.184 3.869 3.960 0.155 0.000 0.299 197 G C -2.100 172.703 174.900 -0.162 0.000 1.020 197 G CA 0.181 45.092 45.100 -0.315 0.000 1.026 197 G HN 0.448 nan 8.290 nan 0.000 0.512 198 P HA 0.440 nan 4.420 nan 0.000 0.269 198 P C -0.026 177.293 177.300 0.032 0.000 1.209 198 P CA 0.841 63.952 63.100 0.019 0.000 0.776 198 P CB 1.429 33.139 31.700 0.017 0.000 0.876 199 A N 2.446 125.302 122.820 0.060 0.000 2.517 199 A HA 0.557 4.971 4.320 0.155 0.000 0.297 199 A C -1.274 176.467 177.584 0.262 0.000 1.050 199 A CA -0.563 51.573 52.037 0.165 0.000 0.694 199 A CB 1.431 20.468 19.000 0.063 0.000 1.277 199 A HN 0.267 nan 8.150 nan 0.000 0.400 200 V N 2.983 123.011 119.914 0.189 0.000 2.495 200 V HA 0.630 4.843 4.120 0.155 0.000 0.298 200 V C -0.375 175.739 176.094 0.033 0.000 1.031 200 V CA -0.397 61.883 62.300 -0.034 0.000 0.871 200 V CB 1.577 33.004 31.823 -0.660 0.000 0.988 200 V HN 0.829 nan 8.190 nan 0.000 0.432 201 I N 3.721 124.214 120.570 -0.129 0.000 2.608 201 I HA 0.553 4.816 4.170 0.155 0.000 0.295 201 I C -0.701 175.476 176.117 0.101 0.000 1.049 201 I CA -0.307 60.868 61.300 -0.209 0.000 1.063 201 I CB 2.154 39.630 38.000 -0.873 0.000 1.248 201 I HN 0.657 nan 8.210 nan 0.000 0.424 202 Q N 5.323 125.192 119.800 0.115 0.000 2.342 202 Q HA 0.497 4.930 4.340 0.155 0.000 0.267 202 Q C -1.552 174.501 176.000 0.088 0.000 1.038 202 Q CA -0.847 55.017 55.803 0.100 0.000 0.832 202 Q CB 2.530 31.292 28.738 0.040 0.000 1.323 202 Q HN 0.599 nan 8.270 nan 0.000 0.448 203 H N -0.819 118.187 119.070 -0.106 0.000 3.099 203 H HA 0.361 5.010 4.556 0.155 0.000 0.342 203 H C 0.033 175.213 175.328 -0.247 0.000 1.054 203 H CA 0.592 56.409 56.048 -0.386 0.000 1.328 203 H CB 1.517 30.573 29.762 -1.177 0.000 1.876 203 H HN 0.785 nan 8.280 nan 0.000 0.495 204 G N 2.727 111.189 108.800 -0.564 0.000 2.323 204 G HA2 -0.025 4.028 3.960 0.155 0.000 0.292 204 G HA3 -0.025 4.028 3.960 0.155 0.000 0.292 204 G C 1.150 175.946 174.900 -0.173 0.000 1.040 204 G CA 1.173 46.066 45.100 -0.346 0.000 0.942 204 G HN 1.884 nan 8.290 nan 0.000 0.506 205 G N -1.778 106.923 108.800 -0.165 0.000 2.153 205 G HA2 -0.250 3.803 3.960 0.155 0.000 0.252 205 G HA3 -0.250 3.803 3.960 0.155 0.000 0.252 205 G C 0.361 175.168 174.900 -0.154 0.000 0.994 205 G CA 1.211 46.232 45.100 -0.133 0.000 0.698 205 G HN 0.926 nan 8.290 nan 0.000 0.521 206 K N -0.471 119.821 120.400 -0.179 0.000 2.267 206 K HA 0.764 5.177 4.320 0.155 0.000 0.246 206 K C -0.253 176.069 176.600 -0.464 0.000 0.954 206 K CA -0.808 55.268 56.287 -0.351 0.000 0.824 206 K CB 2.618 34.888 32.500 -0.384 0.000 1.167 206 K HN 0.167 nan 8.250 nan 0.000 0.431 207 V N 2.703 122.242 119.914 -0.625 0.000 2.487 207 V HA 0.488 4.701 4.120 0.155 0.000 0.298 207 V C -1.008 174.760 176.094 -0.543 0.000 1.028 207 V CA -0.844 61.207 62.300 -0.414 0.000 0.860 207 V CB 0.949 32.645 31.823 -0.212 0.000 0.991 207 V HN 0.501 nan 8.190 nan 0.000 0.427 208 F N 4.623 124.663 119.950 0.150 0.000 2.467 208 F HA 0.617 5.238 4.527 0.157 0.000 0.336 208 F C -0.174 175.734 175.800 0.180 0.000 1.123 208 F CA -0.614 57.511 58.000 0.207 0.000 0.964 208 F CB 1.760 40.868 39.000 0.181 0.000 1.136 208 F HN 0.302 nan 8.300 nan 0.000 0.447 209 L N 4.774 126.214 121.223 0.362 0.000 2.301 209 L HA 0.498 4.931 4.340 0.155 0.000 0.278 209 L C 0.081 177.089 176.870 0.230 0.000 1.022 209 L CA -0.321 54.616 54.840 0.161 0.000 0.854 209 L CB 0.654 42.621 42.059 -0.153 0.000 1.226 209 L HN 0.796 nan 8.230 nan 0.000 0.429 210 T N 1.063 115.762 114.554 0.242 0.000 2.882 210 T HA 0.541 4.984 4.350 0.155 0.000 0.287 210 T C -0.513 174.235 174.700 0.080 0.000 1.014 210 T CA -0.287 61.874 62.100 0.102 0.000 1.049 210 T CB 1.395 70.254 68.868 -0.016 0.000 1.001 210 T HN 0.552 nan 8.240 nan 0.000 0.525 211 Y N -2.107 118.139 120.300 -0.090 0.000 2.656 211 Y HA 0.708 5.352 4.550 0.156 0.000 0.334 211 Y C -1.016 174.792 175.900 -0.154 0.000 1.179 211 Y CA -1.343 56.681 58.100 -0.127 0.000 1.050 211 Y CB 0.734 39.133 38.460 -0.102 0.000 1.308 211 Y HN 0.685 nan 8.280 nan 0.000 0.456 212 S N 0.866 116.544 115.700 -0.036 0.000 2.549 212 S HA 0.957 5.520 4.470 0.155 0.000 0.297 212 S C -0.709 173.858 174.600 -0.056 0.000 1.115 212 S CA -0.196 57.827 58.200 -0.296 0.000 1.059 212 S CB 1.447 64.344 63.200 -0.506 0.000 1.046 212 S HN 1.054 nan 8.310 nan 0.000 0.506 213 A N 1.481 124.211 122.820 -0.151 0.000 2.556 213 A HA 0.921 5.334 4.320 0.155 0.000 0.294 213 A C -0.171 177.501 177.584 0.146 0.000 1.091 213 A CA -0.661 51.436 52.037 0.100 0.000 0.704 213 A CB 0.959 20.085 19.000 0.210 0.000 1.300 213 A HN 1.081 nan 8.150 nan 0.000 0.406 214 S N -1.767 114.053 115.700 0.200 0.000 3.849 214 S HA 0.139 4.702 4.470 0.155 0.000 0.654 214 S C 0.556 175.372 174.600 0.361 0.000 1.808 214 S CA 0.125 58.466 58.200 0.235 0.000 1.951 214 S CB -1.277 62.049 63.200 0.210 0.000 0.330 214 S HN 2.550 nan 8.310 nan 0.000 1.627 215 A N 0.752 123.746 122.820 0.290 0.000 2.429 215 A HA 0.489 4.902 4.320 0.155 0.000 0.242 215 A C 1.518 179.227 177.584 0.208 0.000 1.088 215 A CA 0.650 52.850 52.037 0.271 0.000 0.784 215 A CB -0.167 18.945 19.000 0.187 0.000 1.038 215 A HN 1.725 nan 8.150 nan 0.000 0.501 216 T N -1.210 113.323 114.554 -0.034 0.000 3.434 216 T HA 0.219 4.662 4.350 0.155 0.000 0.249 216 T C 0.150 174.760 174.700 -0.150 0.000 1.050 216 T CA 0.319 62.190 62.100 -0.381 0.000 0.952 216 T CB -1.079 67.513 68.868 -0.459 0.000 1.046 216 T HN 0.746 nan 8.240 nan 0.000 0.590 217 D N 1.040 121.442 120.400 0.003 0.000 2.481 217 D HA 0.516 5.249 4.640 0.155 0.000 0.283 217 D C 1.811 178.160 176.300 0.082 0.000 1.192 217 D CA -0.384 53.631 54.000 0.024 0.000 1.100 217 D CB -0.155 40.665 40.800 0.034 0.000 1.166 217 D HN 0.061 nan 8.370 nan 0.000 0.584 218 A N -0.772 122.095 122.820 0.077 0.000 2.125 218 A HA -0.170 4.243 4.320 0.155 0.000 0.219 218 A C 1.568 179.244 177.584 0.154 0.000 1.156 218 A CA 1.060 53.181 52.037 0.140 0.000 0.671 218 A CB -0.896 18.189 19.000 0.141 0.000 0.794 218 A HN 0.503 nan 8.150 nan 0.000 0.459 219 N N -1.350 117.438 118.700 0.146 0.000 2.467 219 N HA -0.030 4.803 4.740 0.155 0.000 0.184 219 N C -0.172 175.469 175.510 0.218 0.000 1.106 219 N CA 0.108 53.249 53.050 0.152 0.000 0.892 219 N CB -0.135 38.429 38.487 0.130 0.000 0.969 219 N HN 0.527 nan 8.380 nan 0.000 0.454 220 Y N 2.050 122.401 120.300 0.086 0.000 2.702 220 Y HA -0.034 4.609 4.550 0.155 0.000 0.336 220 Y C 0.953 176.885 175.900 0.053 0.000 1.235 220 Y CA -0.834 57.324 58.100 0.097 0.000 1.492 220 Y CB 0.211 38.746 38.460 0.125 0.000 1.308 220 Y HN 0.210 nan 8.280 nan 0.000 0.589 221 C N 4.006 123.202 119.300 -0.174 0.000 3.314 221 C HA 0.718 5.271 4.460 0.155 0.000 0.344 221 C C -1.341 173.464 174.990 -0.307 0.000 1.461 221 C CA -1.741 57.162 59.018 -0.191 0.000 1.249 221 C CB 0.727 28.403 27.740 -0.107 0.000 1.632 221 C HN 0.725 nan 8.230 nan 0.000 0.452 222 L N 1.891 122.947 121.223 -0.278 0.000 2.307 222 L HA 0.707 5.140 4.340 0.155 0.000 0.284 222 L C 0.812 177.443 176.870 -0.399 0.000 1.023 222 L CA 0.129 54.747 54.840 -0.370 0.000 0.810 222 L CB 1.444 43.280 42.059 -0.371 0.000 1.231 222 L HN 1.109 nan 8.230 nan 0.000 0.423 223 G N 2.483 110.893 108.800 -0.650 0.000 2.613 223 G HA2 0.768 4.821 3.960 0.155 0.000 0.303 223 G HA3 0.768 4.821 3.960 0.155 0.000 0.303 223 G C -1.139 173.402 174.900 -0.598 0.000 1.312 223 G CA -0.556 44.188 45.100 -0.594 0.000 1.036 223 G HN 0.509 nan 8.290 nan 0.000 0.513 224 M N -0.254 119.308 119.600 -0.063 0.000 2.413 224 M HA 0.503 5.076 4.480 0.155 0.000 0.287 224 M C -1.853 174.677 176.300 0.383 0.000 1.186 224 M CA -0.598 54.822 55.300 0.201 0.000 0.927 224 M CB 2.060 34.786 32.600 0.210 0.000 1.715 224 M HN 0.340 nan 8.290 nan 0.000 0.478 225 L N 2.517 123.970 121.223 0.384 0.000 2.334 225 L HA 0.718 5.151 4.340 0.155 0.000 0.276 225 L C -0.592 176.595 176.870 0.527 0.000 1.014 225 L CA -0.701 54.370 54.840 0.384 0.000 0.815 225 L CB 2.117 44.269 42.059 0.156 0.000 1.268 225 L HN 0.659 nan 8.230 nan 0.000 0.428 226 S N 1.250 117.236 115.700 0.477 0.000 2.513 226 S HA 0.905 5.468 4.470 0.155 0.000 0.299 226 S C -0.541 174.063 174.600 0.006 0.000 1.087 226 S CA -0.650 57.708 58.200 0.262 0.000 1.012 226 S CB 2.240 65.602 63.200 0.270 0.000 1.044 226 S HN 0.773 nan 8.310 nan 0.000 0.485 227 A N 1.254 123.847 122.820 -0.378 0.000 2.594 227 A HA 0.842 5.255 4.320 0.155 0.000 0.291 227 A C -0.416 176.863 177.584 -0.509 0.000 1.105 227 A CA -0.724 50.938 52.037 -0.626 0.000 0.694 227 A CB 1.355 19.512 19.000 -1.404 0.000 1.291 227 A HN 0.682 nan 8.150 nan 0.000 0.410 228 S N 0.009 115.468 115.700 -0.402 0.000 2.565 228 S HA 0.457 5.020 4.470 0.155 0.000 0.274 228 S C 1.325 175.748 174.600 -0.295 0.000 1.309 228 S CA 0.187 58.209 58.200 -0.297 0.000 1.043 228 S CB 1.016 64.093 63.200 -0.206 0.000 0.939 228 S HN 1.886 nan 8.310 nan 0.000 0.504 229 A N 3.384 126.069 122.820 -0.225 0.000 2.125 229 A HA 0.001 4.414 4.320 0.155 0.000 0.219 229 A C 2.074 179.587 177.584 -0.118 0.000 1.156 229 A CA 1.608 53.548 52.037 -0.162 0.000 0.671 229 A CB -0.767 18.162 19.000 -0.118 0.000 0.794 229 A HN 1.162 nan 8.150 nan 0.000 0.459 230 S N -1.112 114.516 115.700 -0.121 0.000 2.556 230 S HA 0.581 5.144 4.470 0.155 0.000 0.216 230 S C 0.860 175.403 174.600 -0.095 0.000 0.970 230 S CA 0.231 58.379 58.200 -0.087 0.000 0.912 230 S CB -0.373 62.783 63.200 -0.074 0.000 0.790 230 S HN 0.742 nan 8.310 nan 0.000 0.504 231 A N 1.699 124.431 122.820 -0.147 0.000 2.313 231 A HA 0.464 4.877 4.320 0.155 0.000 0.261 231 A C -0.008 177.506 177.584 -0.117 0.000 1.090 231 A CA -0.402 51.541 52.037 -0.157 0.000 0.807 231 A CB -0.002 18.846 19.000 -0.253 0.000 1.055 231 A HN 0.284 nan 8.150 nan 0.000 0.492 232 D N 1.037 121.387 120.400 -0.083 0.000 2.359 232 D HA 0.210 4.943 4.640 0.155 0.000 0.250 232 D C 0.849 177.138 176.300 -0.018 0.000 1.264 232 D CA 0.088 54.078 54.000 -0.017 0.000 0.911 232 D CB -0.043 40.758 40.800 0.002 0.000 1.056 232 D HN 0.391 nan 8.370 nan 0.000 0.499 233 L N 3.077 124.326 121.223 0.043 0.000 2.376 233 L HA -0.098 4.336 4.340 0.155 0.000 0.219 233 L C 1.550 178.652 176.870 0.386 0.000 1.133 233 L CA 0.178 55.102 54.840 0.140 0.000 0.816 233 L CB -0.092 42.064 42.059 0.162 0.000 0.933 233 L HN 0.416 nan 8.230 nan 0.000 0.449 234 L N -0.490 120.889 121.223 0.260 0.000 2.599 234 L HA 0.067 4.500 4.340 0.155 0.000 0.230 234 L C 0.837 177.800 176.870 0.156 0.000 1.141 234 L CA 0.630 55.600 54.840 0.217 0.000 0.877 234 L CB -0.862 41.297 42.059 0.167 0.000 1.009 234 L HN 0.176 nan 8.230 nan 0.000 0.447 235 N N 0.148 118.928 118.700 0.133 0.000 2.426 235 N HA 0.195 5.029 4.740 0.155 0.000 0.257 235 N C 1.062 176.660 175.510 0.147 0.000 1.002 235 N CA 0.478 53.584 53.050 0.092 0.000 0.942 235 N CB 1.688 40.197 38.487 0.035 0.000 1.112 235 N HN 0.067 nan 8.380 nan 0.000 0.499 236 A N 3.883 126.784 122.820 0.135 0.000 2.024 236 A HA -0.121 4.292 4.320 0.155 0.000 0.220 236 A C 1.919 179.602 177.584 0.164 0.000 1.164 236 A CA 1.883 54.020 52.037 0.167 0.000 0.643 236 A CB -0.649 18.380 19.000 0.049 0.000 0.806 236 A HN 0.756 nan 8.150 nan 0.000 0.451 237 A N -0.740 122.129 122.820 0.080 0.000 2.121 237 A HA 0.051 4.465 4.320 0.155 0.000 0.218 237 A C 2.197 179.781 177.584 0.000 0.000 1.154 237 A CA 1.536 53.597 52.037 0.039 0.000 0.679 237 A CB -0.536 18.471 19.000 0.013 0.000 0.795 237 A HN 0.428 nan 8.150 nan 0.000 0.458 238 S N -1.531 114.137 115.700 -0.053 0.000 2.481 238 S HA -0.031 4.533 4.470 0.155 0.000 0.231 238 S C -0.131 174.264 174.600 -0.342 0.000 0.996 238 S CA 0.192 58.236 58.200 -0.259 0.000 0.942 238 S CB -0.172 62.771 63.200 -0.429 0.000 0.768 238 S HN 0.695 nan 8.310 nan 0.000 0.520 239 W N 1.692 122.974 121.300 -0.029 0.000 2.429 239 W HA 0.423 5.176 4.660 0.154 0.000 0.314 239 W C -0.420 176.097 176.519 -0.003 0.000 1.062 239 W CA -0.677 56.654 57.345 -0.023 0.000 1.211 239 W CB 0.862 30.300 29.460 -0.036 0.000 1.305 239 W HN -0.265 nan 8.180 nan 0.000 0.476 240 T N 3.615 118.322 114.554 0.255 0.000 2.771 240 T HA 0.231 4.674 4.350 0.155 0.000 0.281 240 T C -0.397 174.440 174.700 0.227 0.000 0.982 240 T CA -0.882 61.331 62.100 0.188 0.000 0.978 240 T CB 0.966 69.914 68.868 0.133 0.000 0.930 240 T HN 0.240 nan 8.240 nan 0.000 0.447 241 K N 2.709 123.222 120.400 0.189 0.000 2.227 241 K HA 0.356 4.769 4.320 0.155 0.000 0.280 241 K C -0.076 176.661 176.600 0.230 0.000 1.041 241 K CA -0.462 55.958 56.287 0.220 0.000 0.905 241 K CB 0.540 33.138 32.500 0.164 0.000 1.068 241 K HN 0.503 nan 8.250 nan 0.000 0.470 242 S N 2.200 118.060 115.700 0.267 0.000 2.549 242 S HA -0.018 4.545 4.470 0.155 0.000 0.286 242 S C 0.920 175.700 174.600 0.301 0.000 1.314 242 S CA -0.496 57.839 58.200 0.224 0.000 1.062 242 S CB 1.263 64.561 63.200 0.164 0.000 0.865 242 S HN 0.694 nan 8.310 nan 0.000 0.498 243 S N 1.921 117.756 115.700 0.224 0.000 2.453 243 S HA 0.028 4.591 4.470 0.155 0.000 0.231 243 S C 0.708 175.536 174.600 0.381 0.000 1.005 243 S CA 0.807 59.176 58.200 0.282 0.000 0.949 243 S CB 0.040 63.339 63.200 0.165 0.000 0.774 243 S HN 0.585 nan 8.310 nan 0.000 0.510 244 Q N 0.034 119.874 119.800 0.067 0.000 2.451 244 Q HA 0.461 4.894 4.340 0.155 0.000 0.281 244 Q C -2.999 172.483 176.000 -0.864 0.000 1.099 244 Q CA -2.568 52.973 55.803 -0.436 0.000 0.806 244 Q CB 0.786 29.347 28.738 -0.295 0.000 1.419 244 Q HN -0.036 nan 8.270 nan 0.000 0.427 245 P HA -0.052 nan 4.420 nan 0.000 0.266 245 P C 0.848 177.855 177.300 -0.489 0.000 1.195 245 P CA 0.179 62.616 63.100 -1.105 0.000 0.768 245 P CB 0.458 31.620 31.700 -0.896 0.000 0.838 246 V N -0.154 119.586 119.914 -0.290 0.000 3.541 246 V HA 0.330 4.543 4.120 0.155 0.000 0.267 246 V C 0.117 176.267 176.094 0.093 0.000 1.213 246 V CA 0.767 63.037 62.300 -0.051 0.000 1.149 246 V CB -0.966 30.922 31.823 0.108 0.000 0.822 246 V HN 0.312 nan 8.190 nan 0.000 0.462 247 F N 1.631 121.401 119.950 -0.300 0.000 2.639 247 F HA 0.678 5.296 4.527 0.153 0.000 0.326 247 F C -0.708 174.895 175.800 -0.329 0.000 1.150 247 F CA -1.337 56.471 58.000 -0.320 0.000 1.057 247 F CB 1.620 40.351 39.000 -0.448 0.000 1.300 247 F HN 0.329 nan 8.300 nan 0.000 0.486 248 K N 1.833 121.908 120.400 -0.542 0.000 2.533 248 K HA 0.548 4.962 4.320 0.155 0.000 0.284 248 K C -1.224 175.094 176.600 -0.471 0.000 1.025 248 K CA -1.031 55.005 56.287 -0.418 0.000 0.900 248 K CB 1.433 33.748 32.500 -0.308 0.000 1.519 248 K HN 0.377 nan 8.250 nan 0.000 0.432 249 T N 1.349 115.718 114.554 -0.307 0.000 2.923 249 T HA -0.027 4.416 4.350 0.155 0.000 0.304 249 T C -0.125 174.352 174.700 -0.371 0.000 1.044 249 T CA 0.611 62.522 62.100 -0.314 0.000 1.141 249 T CB 0.115 68.890 68.868 -0.155 0.000 1.023 249 T HN 0.490 nan 8.240 nan 0.000 0.533 250 S N 2.500 117.928 115.700 -0.453 0.000 2.601 250 S HA 0.260 4.823 4.470 0.155 0.000 0.312 250 S C 1.028 175.351 174.600 -0.461 0.000 1.107 250 S CA -0.795 57.166 58.200 -0.400 0.000 1.129 250 S CB 0.768 63.748 63.200 -0.366 0.000 0.982 250 S HN 0.740 nan 8.310 nan 0.000 0.469 251 E N 3.422 123.412 120.200 -0.350 0.000 2.118 251 E HA -0.137 4.306 4.350 0.155 0.000 0.195 251 E C 2.162 178.654 176.600 -0.181 0.000 0.992 251 E CA 1.571 57.827 56.400 -0.240 0.000 0.804 251 E CB -0.085 29.592 29.700 -0.038 0.000 0.741 251 E HN 0.852 nan 8.360 nan 0.000 0.458 252 A N 0.380 123.073 122.820 -0.212 0.000 1.902 252 A HA -0.180 4.233 4.320 0.155 0.000 0.217 252 A C 2.322 179.806 177.584 -0.167 0.000 1.181 252 A CA 2.045 53.962 52.037 -0.200 0.000 0.623 252 A CB -0.754 18.048 19.000 -0.331 0.000 0.818 252 A HN 0.396 nan 8.150 nan 0.000 0.443 253 T N -4.379 110.053 114.554 -0.204 0.000 3.086 253 T HA 0.416 4.859 4.350 0.155 0.000 0.250 253 T C 1.195 175.816 174.700 -0.132 0.000 1.074 253 T CA 0.960 62.971 62.100 -0.148 0.000 0.988 253 T CB -0.045 68.733 68.868 -0.151 0.000 0.988 253 T HN 1.728 nan 8.240 nan 0.000 0.530 254 G N 1.834 110.519 108.800 -0.192 0.000 2.221 254 G HA2 -0.196 3.857 3.960 0.155 0.000 0.265 254 G HA3 -0.196 3.857 3.960 0.155 0.000 0.265 254 G C -0.353 174.410 174.900 -0.228 0.000 1.041 254 G CA -0.283 44.745 45.100 -0.120 0.000 0.807 254 G HN 0.613 nan 8.290 nan 0.000 0.502 255 Q N -0.606 118.889 119.800 -0.507 0.000 2.333 255 Q HA 0.592 5.025 4.340 0.155 0.000 0.268 255 Q C -0.880 174.781 176.000 -0.565 0.000 1.007 255 Q CA -0.472 55.122 55.803 -0.348 0.000 0.810 255 Q CB 1.460 30.083 28.738 -0.192 0.000 1.264 255 Q HN 0.449 nan 8.270 nan 0.000 0.452 256 Y N -0.669 119.595 120.300 -0.059 0.000 2.376 256 Y HA 0.459 5.103 4.550 0.156 0.000 0.340 256 Y C 1.107 176.999 175.900 -0.012 0.000 0.965 256 Y CA -0.602 57.461 58.100 -0.062 0.000 1.078 256 Y CB 2.166 40.572 38.460 -0.090 0.000 1.193 256 Y HN 0.839 nan 8.280 nan 0.000 0.452 257 G N 3.727 112.616 108.800 0.147 0.000 2.350 257 G HA2 -0.203 3.850 3.960 0.155 0.000 0.298 257 G HA3 -0.203 3.850 3.960 0.155 0.000 0.298 257 G C -2.734 172.336 174.900 0.283 0.000 1.037 257 G CA -0.900 44.331 45.100 0.217 0.000 1.074 257 G HN 0.370 nan 8.290 nan 0.000 0.511 258 P HA 0.513 nan 4.420 nan 0.000 0.271 258 P C 0.774 178.149 177.300 0.125 0.000 1.216 258 P CA 1.127 64.319 63.100 0.153 0.000 0.771 258 P CB 1.616 33.191 31.700 -0.209 0.000 0.864 259 G N 1.275 110.146 108.800 0.119 0.000 2.348 259 G HA2 0.173 4.226 3.960 0.155 0.000 0.296 259 G HA3 0.173 4.226 3.960 0.155 0.000 0.296 259 G C -0.858 173.926 174.900 -0.194 0.000 1.258 259 G CA -0.528 44.502 45.100 -0.117 0.000 0.868 259 G HN 0.668 nan 8.290 nan 0.000 0.488 260 H N 1.094 120.059 119.070 -0.176 0.000 2.387 260 H HA -0.157 4.492 4.556 0.155 0.000 0.315 260 H C 0.387 175.651 175.328 -0.107 0.000 0.955 260 H CA 1.288 57.298 56.048 -0.063 0.000 1.046 260 H CB -1.029 28.808 29.762 0.125 0.000 1.615 260 H HN 0.810 nan 8.280 nan 0.000 0.346 261 N N 0.772 119.368 118.700 -0.175 0.000 2.476 261 N HA 0.402 5.235 4.740 0.155 0.000 0.276 261 N C -0.195 175.169 175.510 -0.244 0.000 1.204 261 N CA 0.055 52.963 53.050 -0.236 0.000 0.974 261 N CB 1.986 40.158 38.487 -0.526 0.000 1.204 261 N HN 0.394 nan 8.380 nan 0.000 0.543 262 S N -0.944 114.578 115.700 -0.297 0.000 2.811 262 S HA 0.768 5.331 4.470 0.155 0.000 0.311 262 S C -1.184 173.089 174.600 -0.545 0.000 1.152 262 S CA -0.794 57.254 58.200 -0.254 0.000 0.864 262 S CB 0.922 64.160 63.200 0.063 0.000 1.226 262 S HN 0.463 nan 8.310 nan 0.000 0.541 263 F N -0.188 119.798 119.950 0.061 0.000 2.565 263 F HA 0.800 5.420 4.527 0.154 0.000 0.313 263 F C 0.623 176.461 175.800 0.062 0.000 1.091 263 F CA -0.421 57.612 58.000 0.055 0.000 0.915 263 F CB 2.402 41.468 39.000 0.110 0.000 1.208 263 F HN 0.858 nan 8.300 nan 0.000 0.453 264 T N 1.072 115.770 114.554 0.241 0.000 2.591 264 T HA 0.839 5.282 4.350 0.155 0.000 0.274 264 T C -1.564 173.263 174.700 0.212 0.000 0.945 264 T CA -0.436 61.783 62.100 0.199 0.000 1.087 264 T CB 1.445 70.419 68.868 0.176 0.000 1.416 264 T HN 0.660 nan 8.240 nan 0.000 0.514 265 V N 0.362 120.415 119.914 0.233 0.000 3.007 265 V HA 0.873 5.086 4.120 0.155 0.000 0.311 265 V C 0.211 176.475 176.094 0.284 0.000 1.120 265 V CA -0.579 61.850 62.300 0.216 0.000 0.980 265 V CB 1.254 33.170 31.823 0.155 0.000 1.033 265 V HN 1.130 nan 8.190 nan 0.000 0.429 266 S N 0.632 116.470 115.700 0.230 0.000 2.606 266 S HA 0.194 4.757 4.470 0.155 0.000 0.257 266 S C 0.943 175.695 174.600 0.254 0.000 1.327 266 S CA 0.614 58.957 58.200 0.239 0.000 0.984 266 S CB 0.513 63.810 63.200 0.161 0.000 0.941 266 S HN 0.969 nan 8.310 nan 0.000 0.576 267 E N 0.946 121.280 120.200 0.224 0.000 2.085 267 E HA -0.236 4.207 4.350 0.155 0.000 0.194 267 E C 1.278 177.941 176.600 0.105 0.000 0.994 267 E CA 1.825 58.342 56.400 0.196 0.000 0.801 267 E CB -0.364 29.418 29.700 0.138 0.000 0.743 267 E HN 0.907 nan 8.360 nan 0.000 0.453 268 D N -1.696 118.751 120.400 0.078 0.000 2.363 268 D HA 0.010 4.743 4.640 0.155 0.000 0.220 268 D C 1.289 177.617 176.300 0.046 0.000 0.994 268 D CA 0.914 54.943 54.000 0.048 0.000 0.890 268 D CB -0.027 40.795 40.800 0.036 0.000 0.906 268 D HN 0.284 nan 8.370 nan 0.000 0.530 269 G N 0.345 109.186 108.800 0.069 0.000 2.184 269 G HA2 -0.335 3.718 3.960 0.155 0.000 0.264 269 G HA3 -0.335 3.718 3.960 0.155 0.000 0.264 269 G C 1.159 176.099 174.900 0.067 0.000 0.975 269 G CA 0.479 45.617 45.100 0.063 0.000 0.642 269 G HN 0.335 nan 8.290 nan 0.000 0.536 270 K N 0.002 120.442 120.400 0.066 0.000 2.356 270 K HA 0.255 4.668 4.320 0.155 0.000 0.195 270 K C 0.712 177.363 176.600 0.085 0.000 1.037 270 K CA 0.513 56.837 56.287 0.062 0.000 1.014 270 K CB 0.549 33.076 32.500 0.044 0.000 0.815 270 K HN 0.334 nan 8.250 nan 0.000 0.507 271 S N 1.661 117.419 115.700 0.097 0.000 2.502 271 S HA 0.249 4.812 4.470 0.155 0.000 0.304 271 S C -0.795 173.889 174.600 0.140 0.000 1.097 271 S CA -0.844 57.413 58.200 0.096 0.000 1.045 271 S CB 1.993 65.221 63.200 0.045 0.000 1.019 271 S HN 0.051 nan 8.310 nan 0.000 0.481 272 D N 2.369 122.875 120.400 0.176 0.000 2.304 272 D HA 0.285 5.018 4.640 0.155 0.000 0.250 272 D C -0.373 176.006 176.300 0.133 0.000 1.107 272 D CA -0.032 54.089 54.000 0.202 0.000 0.885 272 D CB 0.858 41.842 40.800 0.308 0.000 1.192 272 D HN 0.245 nan 8.370 nan 0.000 0.436 273 I N 2.569 123.237 120.570 0.164 0.000 2.436 273 I HA 0.179 4.442 4.170 0.155 0.000 0.289 273 I C -0.058 176.115 176.117 0.093 0.000 1.010 273 I CA -0.880 60.468 61.300 0.081 0.000 1.098 273 I CB 1.392 39.386 38.000 -0.010 0.000 1.266 273 I HN 0.170 nan 8.210 nan 0.000 0.434 274 L N 8.177 129.416 121.223 0.026 0.000 2.281 274 L HA 0.434 4.867 4.340 0.155 0.000 0.285 274 L C -0.527 176.283 176.870 -0.101 0.000 1.074 274 L CA 0.043 54.832 54.840 -0.085 0.000 0.817 274 L CB 1.060 42.999 42.059 -0.199 0.000 1.168 274 L HN 0.322 nan 8.230 nan 0.000 0.434 275 V N 7.372 127.183 119.914 -0.172 0.000 2.384 275 V HA 0.556 4.769 4.120 0.155 0.000 0.287 275 V C -0.583 175.484 176.094 -0.044 0.000 1.020 275 V CA -0.442 61.766 62.300 -0.154 0.000 0.850 275 V CB 0.635 32.356 31.823 -0.170 0.000 0.987 275 V HN 0.816 nan 8.190 nan 0.000 0.436 276 Y N 2.446 122.652 120.300 -0.157 0.000 2.744 276 Y HA 0.728 5.370 4.550 0.154 0.000 0.330 276 Y C -0.616 175.302 175.900 0.031 0.000 1.263 276 Y CA -1.447 56.588 58.100 -0.108 0.000 1.065 276 Y CB 1.339 39.714 38.460 -0.143 0.000 1.306 276 Y HN 0.717 nan 8.280 nan 0.000 0.459 277 H N -0.420 118.774 119.070 0.206 0.000 2.771 277 H HA 0.863 5.512 4.556 0.155 0.000 0.367 277 H C -1.805 173.669 175.328 0.244 0.000 1.172 277 H CA -0.664 55.439 56.048 0.093 0.000 1.186 277 H CB 2.886 32.709 29.762 0.102 0.000 1.790 277 H HN 0.867 nan 8.280 nan 0.000 0.556 278 D N 0.387 121.007 120.400 0.367 0.000 2.779 278 D HA 0.325 5.058 4.640 0.155 0.000 0.331 278 D C -0.885 175.475 176.300 0.101 0.000 1.331 278 D CA -0.907 53.272 54.000 0.298 0.000 0.866 278 D CB 1.388 42.343 40.800 0.258 0.000 1.409 278 D HN 0.642 nan 8.370 nan 0.000 0.486 279 R N -0.781 119.734 120.500 0.025 0.000 2.787 279 R HA 0.473 4.906 4.340 0.155 0.000 0.271 279 R C 0.162 176.454 176.300 -0.014 0.000 0.993 279 R CA -0.832 55.188 56.100 -0.134 0.000 0.993 279 R CB 1.052 31.064 30.300 -0.480 0.000 1.155 279 R HN 0.601 nan 8.270 nan 0.000 0.486 280 N N 0.962 119.665 118.700 0.004 0.000 2.276 280 N HA -0.014 4.819 4.740 0.155 0.000 0.212 280 N C -0.895 174.796 175.510 0.301 0.000 1.127 280 N CA -0.055 53.105 53.050 0.183 0.000 0.834 280 N CB 0.031 38.616 38.487 0.164 0.000 1.014 280 N HN 0.515 nan 8.380 nan 0.000 0.491 281 Y N -3.440 116.943 120.300 0.138 0.000 2.588 281 Y HA 0.507 5.150 4.550 0.155 0.000 0.343 281 Y C 0.752 176.335 175.900 -0.529 0.000 1.065 281 Y CA -1.350 56.663 58.100 -0.145 0.000 1.038 281 Y CB 1.091 39.495 38.460 -0.094 0.000 1.297 281 Y HN -0.220 nan 8.280 nan 0.000 0.467 282 K N 0.284 120.206 120.400 -0.797 0.000 2.078 282 K HA 0.077 4.490 4.320 0.155 0.000 0.203 282 K C -0.557 175.899 176.600 -0.240 0.000 1.043 282 K CA 0.760 56.514 56.287 -0.887 0.000 0.960 282 K CB 0.015 31.975 32.500 -0.900 0.000 0.761 282 K HN 0.824 nan 8.250 nan 0.000 0.448 283 D N 1.046 121.414 120.400 -0.053 0.000 2.210 283 D HA 0.215 4.948 4.640 0.155 0.000 0.249 283 D C -0.431 175.955 176.300 0.143 0.000 1.078 283 D CA -0.069 53.944 54.000 0.021 0.000 0.875 283 D CB 1.689 42.482 40.800 -0.011 0.000 1.175 283 D HN 0.161 nan 8.370 nan 0.000 0.440 284 I N 1.209 121.842 120.570 0.106 0.000 2.433 284 I HA 0.063 4.326 4.170 0.155 0.000 0.292 284 I C 0.241 176.402 176.117 0.074 0.000 1.001 284 I CA -0.603 60.787 61.300 0.149 0.000 1.119 284 I CB 1.719 39.787 38.000 0.113 0.000 1.289 284 I HN 0.076 nan 8.210 nan 0.000 0.438 285 S N 4.578 120.313 115.700 0.058 0.000 2.488 285 S HA 0.482 5.045 4.470 0.155 0.000 0.278 285 S C 0.690 175.318 174.600 0.046 0.000 1.259 285 S CA 0.329 58.547 58.200 0.030 0.000 1.061 285 S CB 0.793 63.996 63.200 0.006 0.000 0.910 285 S HN 1.081 nan 8.310 nan 0.000 0.491 286 G N 3.516 112.341 108.800 0.042 0.000 2.512 286 G HA2 -0.236 3.817 3.960 0.155 0.000 0.254 286 G HA3 -0.236 3.817 3.960 0.155 0.000 0.254 286 G C -0.560 174.380 174.900 0.066 0.000 1.199 286 G CA -0.011 45.120 45.100 0.052 0.000 0.941 286 G HN 0.712 nan 8.290 nan 0.000 0.569 287 D N 1.664 122.115 120.400 0.085 0.000 2.317 287 D HA 0.462 5.196 4.640 0.155 0.000 0.252 287 D C -0.568 175.799 176.300 0.112 0.000 1.174 287 D CA -1.642 52.422 54.000 0.107 0.000 0.866 287 D CB 1.193 42.075 40.800 0.136 0.000 1.127 287 D HN 0.012 nan 8.370 nan 0.000 0.467 288 P HA -0.119 nan 4.420 nan 0.000 0.217 288 P C 1.613 178.972 177.300 0.097 0.000 1.148 288 P CA 0.868 64.013 63.100 0.074 0.000 0.828 288 P CB 0.221 31.947 31.700 0.044 0.000 0.783 289 L N -1.231 120.085 121.223 0.155 0.000 2.362 289 L HA -0.082 4.351 4.340 0.155 0.000 0.219 289 L C 1.408 178.468 176.870 0.316 0.000 1.134 289 L CA 1.038 56.032 54.840 0.257 0.000 0.807 289 L CB -0.631 41.638 42.059 0.349 0.000 0.927 289 L HN 0.040 nan 8.230 nan 0.000 0.447 290 N N -0.787 118.043 118.700 0.217 0.000 2.336 290 N HA -0.025 4.808 4.740 0.155 0.000 0.189 290 N C 0.188 175.749 175.510 0.085 0.000 1.113 290 N CA 0.290 53.431 53.050 0.152 0.000 0.858 290 N CB 0.073 38.645 38.487 0.142 0.000 0.970 290 N HN 0.220 nan 8.380 nan 0.000 0.471 291 D N 1.717 122.169 120.400 0.086 0.000 2.280 291 D HA 0.130 4.863 4.640 0.155 0.000 0.243 291 D C -1.802 174.520 176.300 0.038 0.000 1.129 291 D CA -1.593 52.449 54.000 0.071 0.000 0.848 291 D CB 2.059 42.915 40.800 0.092 0.000 1.107 291 D HN 0.055 nan 8.370 nan 0.000 0.471 292 P HA 0.122 nan 4.420 nan 0.000 0.261 292 P C 0.147 177.447 177.300 -0.000 0.000 1.268 292 P CA -0.067 63.023 63.100 -0.015 0.000 0.833 292 P CB 0.500 32.184 31.700 -0.027 0.000 1.231 293 N N 0.458 119.181 118.700 0.038 0.000 2.322 293 N HA 0.062 4.895 4.740 0.155 0.000 0.194 293 N C 0.532 176.042 175.510 -0.001 0.000 1.126 293 N CA -0.024 53.066 53.050 0.066 0.000 0.845 293 N CB 0.102 38.723 38.487 0.223 0.000 0.976 293 N HN 0.236 nan 8.380 nan 0.000 0.475 294 R N 2.075 122.528 120.500 -0.079 0.000 2.538 294 R HA 0.053 4.486 4.340 0.155 0.000 0.282 294 R C 0.737 177.007 176.300 -0.050 0.000 1.009 294 R CA 0.336 56.355 56.100 -0.136 0.000 1.063 294 R CB 0.478 30.543 30.300 -0.392 0.000 0.945 294 R HN 0.167 nan 8.270 nan 0.000 0.414 295 R N 1.177 121.679 120.500 0.003 0.000 2.807 295 R HA 0.378 4.811 4.340 0.155 0.000 0.276 295 R C -1.049 175.273 176.300 0.036 0.000 0.979 295 R CA -0.746 55.373 56.100 0.031 0.000 0.928 295 R CB 1.203 31.518 30.300 0.025 0.000 1.191 295 R HN 0.327 nan 8.270 nan 0.000 0.471 296 T N 2.571 117.144 114.554 0.032 0.000 2.856 296 T HA 0.461 4.904 4.350 0.155 0.000 0.292 296 T C -0.106 174.465 174.700 -0.216 0.000 0.980 296 T CA -0.442 61.630 62.100 -0.046 0.000 1.091 296 T CB 0.647 69.546 68.868 0.053 0.000 0.936 296 T HN 0.347 nan 8.240 nan 0.000 0.503 297 R N 1.971 122.205 120.500 -0.443 0.000 2.837 297 R HA 0.735 5.168 4.340 0.155 0.000 0.271 297 R C -1.263 174.677 176.300 -0.600 0.000 0.993 297 R CA -0.994 54.781 56.100 -0.542 0.000 0.931 297 R CB 1.832 31.701 30.300 -0.719 0.000 1.206 297 R HN 0.418 nan 8.270 nan 0.000 0.474 298 L N 1.748 122.714 121.223 -0.429 0.000 2.408 298 L HA 0.502 4.935 4.340 0.155 0.000 0.268 298 L C -0.763 175.965 176.870 -0.235 0.000 0.986 298 L CA -0.793 53.761 54.840 -0.477 0.000 0.820 298 L CB 2.157 43.641 42.059 -0.958 0.000 1.303 298 L HN 0.684 nan 8.230 nan 0.000 0.411 299 Q N 1.699 121.452 119.800 -0.078 0.000 2.391 299 Q HA 0.417 4.850 4.340 0.155 0.000 0.279 299 Q C -1.503 174.572 176.000 0.125 0.000 1.028 299 Q CA -1.127 54.764 55.803 0.147 0.000 0.836 299 Q CB 2.826 31.716 28.738 0.252 0.000 1.414 299 Q HN 0.475 nan 8.270 nan 0.000 0.397 300 K N 1.394 121.924 120.400 0.216 0.000 2.382 300 K HA 0.242 4.655 4.320 0.155 0.000 0.275 300 K C -0.793 175.744 176.600 -0.106 0.000 1.009 300 K CA -0.345 55.958 56.287 0.026 0.000 0.970 300 K CB 0.875 33.297 32.500 -0.130 0.000 0.934 300 K HN 0.494 nan 8.250 nan 0.000 0.479 301 V N 5.236 125.029 119.914 -0.202 0.000 2.498 301 V HA 0.143 4.356 4.120 0.155 0.000 0.279 301 V C -0.672 175.024 176.094 -0.663 0.000 1.048 301 V CA -0.321 61.762 62.300 -0.362 0.000 0.967 301 V CB 0.244 31.822 31.823 -0.408 0.000 0.988 301 V HN 0.601 nan 8.190 nan 0.000 0.473 302 Y N 2.351 122.323 120.300 -0.547 0.000 2.387 302 Y HA 0.477 5.118 4.550 0.152 0.000 0.336 302 Y C -0.293 175.191 175.900 -0.694 0.000 1.067 302 Y CA -0.596 57.232 58.100 -0.453 0.000 1.114 302 Y CB 1.469 39.748 38.460 -0.302 0.000 1.208 302 Y HN 0.608 nan 8.280 nan 0.000 0.458 303 W N 3.430 124.628 121.300 -0.170 0.000 2.391 303 W HA 0.378 5.130 4.660 0.154 0.000 0.311 303 W C -0.214 176.208 176.519 -0.162 0.000 1.087 303 W CA -0.662 56.512 57.345 -0.285 0.000 1.209 303 W CB 0.613 29.820 29.460 -0.420 0.000 1.273 303 W HN 0.430 nan 8.180 nan 0.000 0.482 304 N N 1.514 120.214 118.700 -0.000 0.000 2.415 304 N HA 0.070 4.903 4.740 0.155 0.000 0.248 304 N C 1.101 176.656 175.510 0.074 0.000 1.271 304 N CA 0.406 53.454 53.050 -0.003 0.000 0.913 304 N CB 1.047 39.495 38.487 -0.065 0.000 1.129 304 N HN 0.624 nan 8.380 nan 0.000 0.444 305 A N 1.058 123.911 122.820 0.055 0.000 1.986 305 A HA -0.218 4.195 4.320 0.155 0.000 0.220 305 A C 1.300 178.925 177.584 0.067 0.000 1.171 305 A CA 1.944 54.020 52.037 0.066 0.000 0.640 305 A CB -0.399 18.629 19.000 0.046 0.000 0.811 305 A HN 0.794 nan 8.150 nan 0.000 0.451 306 D N -2.233 118.202 120.400 0.058 0.000 2.349 306 D HA 0.265 4.998 4.640 0.155 0.000 0.224 306 D C 1.149 177.516 176.300 0.111 0.000 1.029 306 D CA 0.971 55.010 54.000 0.065 0.000 0.879 306 D CB -0.599 40.228 40.800 0.045 0.000 0.906 306 D HN 0.827 nan 8.370 nan 0.000 0.528 307 G N -0.039 108.851 108.800 0.149 0.000 2.175 307 G HA2 -0.251 3.802 3.960 0.155 0.000 0.244 307 G HA3 -0.251 3.802 3.960 0.155 0.000 0.244 307 G C 0.444 175.543 174.900 0.332 0.000 0.982 307 G CA 0.469 45.717 45.100 0.246 0.000 0.641 307 G HN 0.805 nan 8.290 nan 0.000 0.527 308 T N -0.251 114.388 114.554 0.141 0.000 2.922 308 T HA 0.706 5.149 4.350 0.155 0.000 0.285 308 T C -2.316 172.147 174.700 -0.396 0.000 1.005 308 T CA -1.549 60.442 62.100 -0.181 0.000 1.061 308 T CB 2.865 71.634 68.868 -0.165 0.000 1.007 308 T HN 0.159 nan 8.240 nan 0.000 0.502 309 P HA 0.263 nan 4.420 nan 0.000 0.278 309 P C -0.913 175.642 177.300 -1.242 0.000 1.238 309 P CA -0.532 61.649 63.100 -1.532 0.000 0.794 309 P CB 0.558 31.157 31.700 -1.834 0.000 0.955 310 N N 2.113 120.131 118.700 -1.138 0.000 2.483 310 N HA 0.230 5.063 4.740 0.155 0.000 0.267 310 N C -0.281 174.801 175.510 -0.714 0.000 0.998 310 N CA -0.460 52.133 53.050 -0.763 0.000 0.918 310 N CB 0.217 38.453 38.487 -0.418 0.000 1.215 310 N HN 0.106 nan 8.380 nan 0.000 0.500 311 F N 1.664 121.448 119.950 -0.277 0.000 2.776 311 F HA 0.295 4.914 4.527 0.154 0.000 0.300 311 F C 2.000 177.763 175.800 -0.062 0.000 1.116 311 F CA 0.347 58.173 58.000 -0.290 0.000 1.375 311 F CB -0.420 38.269 39.000 -0.519 0.000 1.109 311 F HN 0.633 nan 8.300 nan 0.000 0.585 312 G N 2.002 110.836 108.800 0.056 0.000 2.583 312 G HA2 -0.330 3.723 3.960 0.155 0.000 0.292 312 G HA3 -0.330 3.723 3.960 0.155 0.000 0.292 312 G C 0.012 174.977 174.900 0.108 0.000 1.203 312 G CA 0.271 45.386 45.100 0.025 0.000 0.987 312 G HN 0.520 nan 8.290 nan 0.000 0.554 313 I N -1.221 119.370 120.570 0.035 0.000 2.846 313 I HA 0.701 4.964 4.170 0.155 0.000 0.307 313 I C -2.510 173.553 176.117 -0.090 0.000 1.053 313 I CA -2.906 58.307 61.300 -0.146 0.000 1.050 313 I CB 2.523 40.387 38.000 -0.226 0.000 1.239 313 I HN 0.397 nan 8.210 nan 0.000 0.439 314 P HA 0.054 nan 4.420 nan 0.000 0.266 314 P C 0.006 177.292 177.300 -0.023 0.000 1.215 314 P CA 0.032 63.039 63.100 -0.155 0.000 0.763 314 P CB 0.832 32.302 31.700 -0.383 0.000 0.806 315 V N 1.550 121.533 119.914 0.116 0.000 3.003 315 V HA 0.559 4.772 4.120 0.155 0.000 0.305 315 V C 0.598 176.714 176.094 0.038 0.000 1.078 315 V CA -0.990 61.346 62.300 0.059 0.000 1.083 315 V CB -0.132 31.750 31.823 0.099 0.000 1.039 315 V HN 0.653 nan 8.190 nan 0.000 0.481 316 A N 1.954 124.780 122.820 0.011 0.000 2.507 316 A HA 0.189 4.602 4.320 0.155 0.000 0.235 316 A C 0.393 178.004 177.584 0.044 0.000 1.070 316 A CA -0.123 51.923 52.037 0.014 0.000 0.768 316 A CB -0.414 18.592 19.000 0.011 0.000 1.011 316 A HN 1.003 nan 8.150 nan 0.000 0.502 317 D N 0.131 120.558 120.400 0.045 0.000 2.378 317 D HA 0.436 5.169 4.640 0.155 0.000 0.238 317 D C 0.979 177.316 176.300 0.061 0.000 1.180 317 D CA 1.946 55.978 54.000 0.054 0.000 0.895 317 D CB 0.951 41.783 40.800 0.053 0.000 1.192 317 D HN 1.133 nan 8.370 nan 0.000 0.438 318 G N -0.252 108.587 108.800 0.064 0.000 2.451 318 G HA2 -0.207 3.846 3.960 0.155 0.000 0.208 318 G HA3 -0.207 3.846 3.960 0.155 0.000 0.208 318 G C -0.405 174.544 174.900 0.080 0.000 1.248 318 G CA -0.243 44.899 45.100 0.070 0.000 0.989 318 G HN 0.597 nan 8.290 nan 0.000 0.559 319 V N 2.237 122.200 119.914 0.083 0.000 2.740 319 V HA 0.509 4.722 4.120 0.155 0.000 0.303 319 V C 1.592 177.744 176.094 0.097 0.000 1.054 319 V CA 0.951 63.303 62.300 0.086 0.000 1.106 319 V CB 0.692 32.562 31.823 0.079 0.000 0.957 319 V HN 1.829 nan 8.190 nan 0.000 0.486 320 T N 7.049 121.668 114.554 0.109 0.000 2.900 320 T HA 0.373 4.816 4.350 0.155 0.000 0.307 320 T C -2.265 172.493 174.700 0.097 0.000 1.065 320 T CA -0.978 61.196 62.100 0.124 0.000 1.105 320 T CB 0.898 69.875 68.868 0.181 0.000 0.979 320 T HN 0.722 nan 8.240 nan 0.000 0.544 321 P HA 0.468 nan 4.420 nan 0.000 0.278 321 P C -0.464 176.872 177.300 0.059 0.000 1.266 321 P CA -0.641 62.506 63.100 0.079 0.000 0.807 321 P CB 0.917 32.639 31.700 0.036 0.000 1.094 322 V N -2.229 117.704 119.914 0.032 0.000 3.126 322 V HA 0.711 4.924 4.120 0.155 0.000 0.314 322 V C -0.383 175.641 176.094 -0.116 0.000 1.138 322 V CA -1.240 61.022 62.300 -0.063 0.000 1.034 322 V CB 1.998 33.712 31.823 -0.182 0.000 1.075 322 V HN 0.390 nan 8.190 nan 0.000 0.442 323 R N 0.734 121.148 120.500 -0.143 0.000 2.589 323 R HA 0.669 5.103 4.340 0.155 0.000 0.293 323 R C -1.798 174.495 176.300 -0.012 0.000 0.963 323 R CA -0.343 55.754 56.100 -0.004 0.000 0.905 323 R CB 2.065 32.331 30.300 -0.056 0.000 1.144 323 R HN 0.682 nan 8.270 nan 0.000 0.459 324 F N 1.153 121.363 119.950 0.434 0.000 2.402 324 F HA 0.261 4.851 4.527 0.106 0.000 0.355 324 F C 0.570 176.603 175.800 0.388 0.000 1.123 324 F CA -0.532 57.697 58.000 0.382 0.000 1.021 324 F CB 1.772 40.893 39.000 0.202 0.000 1.160 324 F HN 0.451 nan 8.300 nan 0.000 0.451 325 S N 1.034 116.980 115.700 0.408 0.000 2.651 325 S HA 0.579 5.142 4.470 0.155 0.000 0.291 325 S C -0.090 174.695 174.600 0.309 0.000 1.141 325 S CA -0.890 57.329 58.200 0.033 0.000 1.027 325 S CB 1.696 64.696 63.200 -0.333 0.000 1.043 325 S HN 0.547 nan 8.310 nan 0.000 0.530 326 S N 0.606 116.391 115.700 0.141 0.000 2.548 326 S HA 0.185 4.748 4.470 0.155 0.000 0.277 326 S C 0.703 175.355 174.600 0.087 0.000 1.315 326 S CA -0.541 57.688 58.200 0.050 0.000 1.050 326 S CB 0.012 63.207 63.200 -0.009 0.000 0.918 326 S HN 0.786 nan 8.310 nan 0.000 0.497 327 Y N 5.239 125.469 120.300 -0.116 0.000 2.097 327 Y HA -0.204 4.437 4.550 0.151 0.000 0.282 327 Y C 2.021 177.927 175.900 0.010 0.000 1.152 327 Y CA 2.677 60.773 58.100 -0.007 0.000 1.136 327 Y CB -0.289 38.067 38.460 -0.173 0.000 0.975 327 Y HN 0.875 nan 8.280 nan 0.000 0.498 328 N N -1.780 117.002 118.700 0.137 0.000 2.422 328 N HA -0.085 4.748 4.740 0.155 0.000 0.181 328 N C -0.954 174.276 175.510 -0.467 0.000 1.080 328 N CA 0.601 53.585 53.050 -0.110 0.000 0.893 328 N CB -0.540 37.938 38.487 -0.015 0.000 0.973 328 N HN 0.407 nan 8.380 nan 0.000 0.456 329 Y N -0.072 120.193 120.300 -0.057 0.000 2.662 329 Y HA 0.416 5.057 4.550 0.152 0.000 0.358 329 Y C -1.835 173.993 175.900 -0.121 0.000 1.041 329 Y CA -2.110 55.930 58.100 -0.099 0.000 1.184 329 Y CB 2.031 40.403 38.460 -0.146 0.000 1.114 329 Y HN -0.074 nan 8.280 nan 0.000 0.650 330 P HA -0.136 nan 4.420 nan 0.000 0.221 330 P C 0.630 177.855 177.300 -0.126 0.000 1.145 330 P CA 1.586 64.637 63.100 -0.082 0.000 0.795 330 P CB 0.460 32.096 31.700 -0.106 0.000 0.775 331 D N -1.558 118.806 120.400 -0.060 0.000 2.349 331 D HA 0.074 4.808 4.640 0.155 0.000 0.214 331 D C 0.552 176.836 176.300 -0.027 0.000 1.063 331 D CA 0.254 54.243 54.000 -0.019 0.000 0.847 331 D CB 0.229 41.066 40.800 0.062 0.000 0.933 331 D HN 0.225 nan 8.370 nan 0.000 0.513 332 R N 0.511 120.949 120.500 -0.103 0.000 2.346 332 R HA 0.414 4.847 4.340 0.155 0.000 0.311 332 R C -0.801 175.411 176.300 -0.146 0.000 0.983 332 R CA -0.502 55.574 56.100 -0.039 0.000 0.880 332 R CB 1.154 31.421 30.300 -0.055 0.000 1.100 332 R HN -0.075 nan 8.270 nan 0.000 0.453 333 Y N 1.536 121.904 120.300 0.113 0.000 2.446 333 Y HA 0.366 5.006 4.550 0.150 0.000 0.338 333 Y C 0.791 176.799 175.900 0.179 0.000 1.055 333 Y CA -1.009 57.197 58.100 0.177 0.000 1.101 333 Y CB 1.327 39.867 38.460 0.134 0.000 1.221 333 Y HN 0.355 nan 8.280 nan 0.000 0.460 334 I N 4.372 125.178 120.570 0.393 0.000 2.662 334 I HA 0.061 4.324 4.170 0.155 0.000 0.285 334 I C -0.157 176.191 176.117 0.386 0.000 1.161 334 I CA 0.439 61.900 61.300 0.269 0.000 1.415 334 I CB 0.038 38.080 38.000 0.071 0.000 1.385 334 I HN 0.623 nan 8.210 nan 0.000 0.552 335 R N 4.513 125.189 120.500 0.293 0.000 2.739 335 R HA 0.573 5.006 4.340 0.155 0.000 0.271 335 R C -1.187 175.276 176.300 0.270 0.000 1.010 335 R CA -1.052 55.215 56.100 0.277 0.000 0.897 335 R CB 0.848 31.224 30.300 0.126 0.000 1.236 335 R HN 0.612 nan 8.270 nan 0.000 0.466 336 H N -1.069 118.140 119.070 0.232 0.000 2.499 336 H HA 0.643 5.291 4.556 0.153 0.000 0.340 336 H C -1.376 174.022 175.328 0.116 0.000 1.148 336 H CA -0.821 55.317 56.048 0.150 0.000 1.215 336 H CB 1.778 31.627 29.762 0.146 0.000 1.529 336 H HN 0.668 nan 8.280 nan 0.000 0.510 337 W N 4.033 125.330 121.300 -0.005 0.000 3.042 337 W HA 0.220 4.971 4.660 0.153 0.000 0.337 337 W C -1.043 175.444 176.519 -0.053 0.000 1.086 337 W CA -0.661 56.633 57.345 -0.084 0.000 1.236 337 W CB 1.363 30.776 29.460 -0.079 0.000 1.381 337 W HN 0.939 nan 8.180 nan 0.000 0.472 338 D N 5.788 125.926 120.400 -0.436 0.000 2.751 338 D HA -0.296 4.437 4.640 0.155 0.000 0.233 338 D C 0.548 176.951 176.300 0.171 0.000 1.149 338 D CA 2.001 55.914 54.000 -0.144 0.000 0.682 338 D CB -1.514 39.374 40.800 0.146 0.000 1.068 338 D HN 0.549 nan 8.370 nan 0.000 0.429 339 F N -3.693 116.349 119.950 0.153 0.000 2.825 339 F HA -0.330 4.289 4.527 0.152 0.000 0.358 339 F C 1.211 177.192 175.800 0.303 0.000 0.639 339 F CA 1.064 59.194 58.000 0.217 0.000 1.153 339 F CB -1.462 37.660 39.000 0.202 0.000 1.610 339 F HN 0.102 nan 8.300 nan 0.000 0.305 340 R N 1.675 122.274 120.500 0.166 0.000 2.297 340 R HA 0.746 5.179 4.340 0.155 0.000 0.308 340 R C -0.186 176.063 176.300 -0.085 0.000 1.029 340 R CA 0.316 56.210 56.100 -0.344 0.000 0.929 340 R CB 0.984 30.918 30.300 -0.612 0.000 1.046 340 R HN 0.194 nan 8.270 nan 0.000 0.461 341 A N 5.238 127.983 122.820 -0.125 0.000 2.331 341 A HA 0.620 5.033 4.320 0.155 0.000 0.283 341 A C -0.474 177.097 177.584 -0.021 0.000 1.142 341 A CA -0.471 51.570 52.037 0.007 0.000 0.812 341 A CB 0.262 19.253 19.000 -0.015 0.000 1.074 341 A HN 0.927 nan 8.150 nan 0.000 0.497 342 R N 1.321 121.846 120.500 0.041 0.000 2.752 342 R HA 0.715 5.149 4.340 0.155 0.000 0.271 342 R C -1.066 175.273 176.300 0.065 0.000 1.026 342 R CA -0.821 55.298 56.100 0.032 0.000 0.901 342 R CB 0.944 31.246 30.300 0.003 0.000 1.243 342 R HN 0.810 nan 8.270 nan 0.000 0.463 343 I N -1.660 118.931 120.570 0.035 0.000 2.437 343 I HA 0.666 4.929 4.170 0.155 0.000 0.298 343 I C -0.739 175.361 176.117 -0.028 0.000 0.984 343 I CA -0.433 60.882 61.300 0.024 0.000 1.214 343 I CB 1.807 39.779 38.000 -0.046 0.000 1.365 343 I HN 0.829 nan 8.210 nan 0.000 0.469 344 E N 3.918 124.137 120.200 0.031 0.000 2.378 344 E HA 0.675 5.118 4.350 0.155 0.000 0.283 344 E C -1.581 175.069 176.600 0.085 0.000 0.979 344 E CA -0.836 55.569 56.400 0.008 0.000 0.795 344 E CB 2.204 31.898 29.700 -0.010 0.000 1.221 344 E HN 0.951 nan 8.360 nan 0.000 0.428 345 A N 2.757 125.607 122.820 0.051 0.000 2.264 345 A HA 0.531 4.944 4.320 0.155 0.000 0.304 345 A C -0.181 177.444 177.584 0.069 0.000 1.100 345 A CA -0.227 51.873 52.037 0.106 0.000 0.839 345 A CB 0.324 19.366 19.000 0.070 0.000 1.121 345 A HN 0.816 nan 8.150 nan 0.000 0.496 346 N N -0.853 117.899 118.700 0.085 0.000 2.714 346 N HA -0.125 4.708 4.740 0.155 0.000 0.253 346 N C -0.504 174.999 175.510 -0.012 0.000 1.024 346 N CA 0.927 53.993 53.050 0.027 0.000 0.726 346 N CB -1.630 36.865 38.487 0.014 0.000 0.908 346 N HN 0.478 nan 8.380 nan 0.000 0.542 347 V N 0.625 120.523 119.914 -0.027 0.000 2.403 347 V HA 0.018 4.231 4.120 0.155 0.000 0.265 347 V C 1.802 177.846 176.094 -0.083 0.000 1.034 347 V CA 0.396 62.664 62.300 -0.054 0.000 1.036 347 V CB 0.860 32.636 31.823 -0.079 0.000 1.032 347 V HN 0.414 nan 8.190 nan 0.000 0.478 348 T N 3.341 117.863 114.554 -0.053 0.000 2.809 348 T HA -0.090 4.353 4.350 0.155 0.000 0.260 348 T C 1.221 175.873 174.700 -0.080 0.000 1.039 348 T CA 0.938 63.000 62.100 -0.062 0.000 1.141 348 T CB -0.202 68.650 68.868 -0.028 0.000 0.869 348 T HN 0.554 nan 8.240 nan 0.000 0.437 349 N N 2.038 120.708 118.700 -0.049 0.000 2.739 349 N HA 0.137 4.971 4.740 0.155 0.000 0.266 349 N C 0.812 176.232 175.510 -0.151 0.000 1.168 349 N CA -0.260 52.736 53.050 -0.090 0.000 1.055 349 N CB 0.146 38.594 38.487 -0.066 0.000 1.393 349 N HN 0.062 nan 8.380 nan 0.000 0.514 350 L N 3.166 124.280 121.223 -0.182 0.000 2.051 350 L HA -0.168 4.266 4.340 0.155 0.000 0.214 350 L C 1.892 178.597 176.870 -0.275 0.000 1.076 350 L CA 2.095 56.785 54.840 -0.250 0.000 0.758 350 L CB -0.659 41.238 42.059 -0.270 0.000 0.890 350 L HN 0.507 nan 8.230 nan 0.000 0.433 351 A N -1.357 121.321 122.820 -0.237 0.000 2.121 351 A HA -0.168 4.245 4.320 0.155 0.000 0.218 351 A C 1.820 179.227 177.584 -0.294 0.000 1.154 351 A CA 1.420 53.310 52.037 -0.246 0.000 0.679 351 A CB -0.732 18.150 19.000 -0.196 0.000 0.795 351 A HN 0.542 nan 8.150 nan 0.000 0.458 352 D N 0.108 120.310 120.400 -0.330 0.000 2.309 352 D HA -0.088 4.645 4.640 0.155 0.000 0.212 352 D C 1.737 177.816 176.300 -0.368 0.000 0.968 352 D CA 1.530 55.199 54.000 -0.552 0.000 0.882 352 D CB -0.058 40.425 40.800 -0.528 0.000 0.918 352 D HN 0.600 nan 8.370 nan 0.000 0.503 353 S N -1.278 114.257 115.700 -0.275 0.000 2.602 353 S HA 0.206 4.769 4.470 0.155 0.000 0.240 353 S C 0.400 174.903 174.600 -0.163 0.000 0.992 353 S CA -0.608 57.535 58.200 -0.095 0.000 0.971 353 S CB 0.450 63.602 63.200 -0.081 0.000 0.855 353 S HN -0.007 nan 8.310 nan 0.000 0.481 354 Q N 0.515 120.039 119.800 -0.460 0.000 2.333 354 Q HA 0.678 5.111 4.340 0.155 0.000 0.267 354 Q C -1.744 173.867 176.000 -0.648 0.000 1.012 354 Q CA -0.471 55.114 55.803 -0.364 0.000 0.824 354 Q CB 1.675 30.244 28.738 -0.282 0.000 1.290 354 Q HN 0.463 nan 8.270 nan 0.000 0.449 355 F N 0.730 120.753 119.950 0.122 0.000 2.601 355 F HA 0.496 5.116 4.527 0.157 0.000 0.309 355 F C -0.437 175.467 175.800 0.174 0.000 1.089 355 F CA -1.068 57.036 58.000 0.172 0.000 0.940 355 F CB 1.724 40.880 39.000 0.260 0.000 1.273 355 F HN 0.397 nan 8.300 nan 0.000 0.450 356 R N 0.784 121.472 120.500 0.314 0.000 2.514 356 R HA 0.827 5.261 4.340 0.155 0.000 0.301 356 R C -1.767 174.710 176.300 0.294 0.000 0.962 356 R CA -0.929 55.329 56.100 0.262 0.000 0.882 356 R CB 1.497 31.898 30.300 0.169 0.000 1.143 356 R HN 0.386 nan 8.270 nan 0.000 0.452 357 V N 3.917 124.011 119.914 0.299 0.000 2.455 357 V HA 0.244 4.457 4.120 0.155 0.000 0.273 357 V C 0.563 176.795 176.094 0.229 0.000 1.045 357 V CA -0.353 62.119 62.300 0.287 0.000 0.976 357 V CB 0.697 32.716 31.823 0.327 0.000 0.993 357 V HN 0.678 nan 8.190 nan 0.000 0.475 358 V N 1.741 121.793 119.914 0.230 0.000 3.074 358 V HA 0.712 4.925 4.120 0.155 0.000 0.314 358 V C 0.249 176.444 176.094 0.169 0.000 1.117 358 V CA -0.700 61.719 62.300 0.199 0.000 1.014 358 V CB 1.773 33.737 31.823 0.236 0.000 1.057 358 V HN 0.806 nan 8.190 nan 0.000 0.438 359 T N 1.716 116.346 114.554 0.128 0.000 2.933 359 T HA 0.313 4.756 4.350 0.155 0.000 0.306 359 T C 0.703 175.445 174.700 0.070 0.000 1.045 359 T CA 0.615 62.768 62.100 0.089 0.000 1.143 359 T CB -0.368 68.538 68.868 0.063 0.000 1.003 359 T HN 1.926 nan 8.240 nan 0.000 0.540 360 G N 4.080 112.902 108.800 0.036 0.000 2.380 360 G HA2 0.270 4.324 3.960 0.155 0.000 0.242 360 G HA3 0.270 4.324 3.960 0.155 0.000 0.242 360 G C 1.113 175.967 174.900 -0.077 0.000 1.298 360 G CA -0.702 44.388 45.100 -0.016 0.000 0.878 360 G HN 0.895 nan 8.290 nan 0.000 0.542 361 L N 1.877 123.030 121.223 -0.117 0.000 2.265 361 L HA -0.088 4.345 4.340 0.155 0.000 0.215 361 L C 2.813 179.592 176.870 -0.152 0.000 1.117 361 L CA 1.317 56.075 54.840 -0.136 0.000 0.782 361 L CB -0.146 41.803 42.059 -0.184 0.000 0.914 361 L HN 0.642 nan 8.230 nan 0.000 0.441 362 A N -0.448 122.228 122.820 -0.240 0.000 2.275 362 A HA 0.428 4.841 4.320 0.155 0.000 0.212 362 A C 1.419 178.803 177.584 -0.334 0.000 1.201 362 A CA 0.554 52.392 52.037 -0.333 0.000 0.843 362 A CB -0.311 18.325 19.000 -0.607 0.000 0.873 362 A HN 0.442 nan 8.150 nan 0.000 0.492 363 G N -0.578 108.084 108.800 -0.231 0.000 2.552 363 G HA2 -0.121 3.932 3.960 0.155 0.000 0.265 363 G HA3 -0.121 3.932 3.960 0.155 0.000 0.265 363 G C 0.628 175.421 174.900 -0.179 0.000 1.234 363 G CA 0.289 45.296 45.100 -0.154 0.000 0.944 363 G HN 1.395 nan 8.290 nan 0.000 0.568 364 S N -0.932 114.711 115.700 -0.095 0.000 3.533 364 S HA 0.072 4.635 4.470 0.155 0.000 0.347 364 S C 2.643 177.227 174.600 -0.025 0.000 1.101 364 S CA 2.043 60.215 58.200 -0.046 0.000 1.009 364 S CB -1.513 61.677 63.200 -0.018 0.000 0.916 364 S HN 2.901 nan 8.310 nan 0.000 0.496 365 G N -0.044 108.743 108.800 -0.022 0.000 2.155 365 G HA2 -0.349 3.704 3.960 0.155 0.000 0.257 365 G HA3 -0.349 3.704 3.960 0.155 0.000 0.257 365 G C 0.263 175.174 174.900 0.019 0.000 0.983 365 G CA 1.091 46.197 45.100 0.010 0.000 0.676 365 G HN 1.614 nan 8.290 nan 0.000 0.528 366 T N -1.051 113.487 114.554 -0.027 0.000 2.726 366 T HA 0.650 5.093 4.350 0.155 0.000 0.294 366 T C 0.767 175.499 174.700 0.054 0.000 1.013 366 T CA 0.110 62.211 62.100 0.001 0.000 0.996 366 T CB 1.687 70.478 68.868 -0.130 0.000 1.016 366 T HN 1.406 nan 8.240 nan 0.000 0.529 367 I N -2.555 118.095 120.570 0.133 0.000 2.892 367 I HA 0.804 5.067 4.170 0.155 0.000 0.306 367 I C -0.699 175.544 176.117 0.210 0.000 1.078 367 I CA -1.104 60.302 61.300 0.176 0.000 1.032 367 I CB 2.481 40.623 38.000 0.237 0.000 1.229 367 I HN 0.582 nan 8.210 nan 0.000 0.435 368 S N 3.402 119.226 115.700 0.207 0.000 2.599 368 S HA 0.718 5.282 4.470 0.155 0.000 0.294 368 S C -0.728 174.043 174.600 0.286 0.000 1.094 368 S CA -0.740 57.612 58.200 0.253 0.000 0.931 368 S CB 1.954 65.261 63.200 0.178 0.000 1.093 368 S HN 0.517 nan 8.310 nan 0.000 0.488 369 L N 1.941 123.336 121.223 0.287 0.000 2.353 369 L HA 0.484 4.917 4.340 0.155 0.000 0.270 369 L C -0.018 177.059 176.870 0.346 0.000 1.003 369 L CA -0.278 54.678 54.840 0.193 0.000 0.862 369 L CB 1.173 43.100 42.059 -0.221 0.000 1.221 369 L HN 0.629 nan 8.230 nan 0.000 0.430 370 E N 2.137 122.515 120.200 0.296 0.000 2.249 370 E HA 0.211 4.654 4.350 0.155 0.000 0.280 370 E C -0.262 176.455 176.600 0.195 0.000 1.016 370 E CA -0.354 56.042 56.400 -0.007 0.000 0.830 370 E CB 1.569 31.165 29.700 -0.173 0.000 1.081 370 E HN 0.474 nan 8.360 nan 0.000 0.395 371 S N 2.970 118.759 115.700 0.149 0.000 2.549 371 S HA 0.160 4.724 4.470 0.155 0.000 0.283 371 S C 0.940 175.503 174.600 -0.061 0.000 1.320 371 S CA 0.277 58.513 58.200 0.059 0.000 1.058 371 S CB 1.161 64.436 63.200 0.125 0.000 0.882 371 S HN 0.617 nan 8.310 nan 0.000 0.498 372 A N 4.587 127.300 122.820 -0.178 0.000 1.897 372 A HA -0.074 4.339 4.320 0.155 0.000 0.215 372 A C 1.849 179.353 177.584 -0.134 0.000 1.181 372 A CA 1.527 53.484 52.037 -0.134 0.000 0.620 372 A CB -0.686 18.212 19.000 -0.170 0.000 0.821 372 A HN 0.964 nan 8.150 nan 0.000 0.443 373 N N -2.105 116.515 118.700 -0.133 0.000 2.373 373 N HA 0.022 4.855 4.740 0.155 0.000 0.181 373 N C -0.558 174.667 175.510 -0.475 0.000 1.082 373 N CA 0.339 53.241 53.050 -0.247 0.000 0.885 373 N CB -0.283 38.066 38.487 -0.230 0.000 0.977 373 N HN 0.459 nan 8.380 nan 0.000 0.462 374 Y N 0.573 120.748 120.300 -0.208 0.000 2.658 374 Y HA 0.499 5.141 4.550 0.153 0.000 0.362 374 Y C -2.418 173.374 175.900 -0.179 0.000 1.017 374 Y CA -2.501 55.376 58.100 -0.370 0.000 1.134 374 Y CB 1.310 39.290 38.460 -0.801 0.000 1.144 374 Y HN -0.087 nan 8.280 nan 0.000 0.655 375 P HA 0.062 nan 4.420 nan 0.000 0.267 375 P C 0.998 178.368 177.300 0.116 0.000 1.200 375 P CA 1.496 64.600 63.100 0.007 0.000 0.772 375 P CB 0.812 32.508 31.700 -0.008 0.000 0.855 376 G N 0.040 108.846 108.800 0.010 0.000 2.189 376 G HA2 -0.262 3.791 3.960 0.155 0.000 0.267 376 G HA3 -0.262 3.791 3.960 0.155 0.000 0.267 376 G C -0.354 174.643 174.900 0.162 0.000 0.975 376 G CA -0.018 45.141 45.100 0.100 0.000 0.644 376 G HN 0.402 nan 8.290 nan 0.000 0.537 377 Y N -0.767 119.446 120.300 -0.145 0.000 2.420 377 Y HA 0.763 5.404 4.550 0.152 0.000 0.334 377 Y C 0.234 176.080 175.900 -0.091 0.000 1.094 377 Y CA -1.695 56.426 58.100 0.035 0.000 1.126 377 Y CB 1.312 39.815 38.460 0.071 0.000 1.217 377 Y HN 0.152 nan 8.280 nan 0.000 0.462 378 Y N 0.425 121.008 120.300 0.473 0.000 2.581 378 Y HA 0.486 5.123 4.550 0.145 0.000 0.345 378 Y C -0.759 175.304 175.900 0.272 0.000 1.036 378 Y CA -1.367 56.961 58.100 0.380 0.000 1.042 378 Y CB 1.333 40.026 38.460 0.389 0.000 1.289 378 Y HN 0.322 nan 8.280 nan 0.000 0.471 379 L N 3.705 125.106 121.223 0.298 0.000 2.477 379 L HA 0.364 4.797 4.340 0.155 0.000 0.272 379 L C -0.326 176.651 176.870 0.179 0.000 1.157 379 L CA 0.166 55.078 54.840 0.119 0.000 0.889 379 L CB 0.033 41.965 42.059 -0.212 0.000 1.158 379 L HN 0.672 nan 8.230 nan 0.000 0.473 380 R N 1.191 121.773 120.500 0.137 0.000 2.707 380 R HA 0.555 4.988 4.340 0.155 0.000 0.272 380 R C -1.093 175.271 176.300 0.107 0.000 1.011 380 R CA -1.062 55.024 56.100 -0.023 0.000 0.893 380 R CB 0.889 30.938 30.300 -0.418 0.000 1.233 380 R HN 0.564 nan 8.270 nan 0.000 0.464 381 H N -0.586 118.517 119.070 0.054 0.000 2.502 381 H HA 0.733 5.379 4.556 0.151 0.000 0.338 381 H C -1.016 174.319 175.328 0.013 0.000 1.155 381 H CA -0.970 55.137 56.048 0.098 0.000 1.237 381 H CB 1.794 31.618 29.762 0.104 0.000 1.534 381 H HN 0.872 nan 8.280 nan 0.000 0.523 382 K N 1.581 122.077 120.400 0.160 0.000 2.565 382 K HA 0.310 4.723 4.320 0.155 0.000 0.251 382 K C -1.100 175.518 176.600 0.030 0.000 0.956 382 K CA -0.990 55.299 56.287 0.004 0.000 0.809 382 K CB 0.990 33.443 32.500 -0.080 0.000 1.267 382 K HN 0.918 nan 8.250 nan 0.000 0.438 383 N N 1.880 120.487 118.700 -0.155 0.000 2.721 383 N HA -0.279 4.555 4.740 0.155 0.000 0.249 383 N C -1.019 174.424 175.510 -0.111 0.000 1.072 383 N CA 1.214 54.130 53.050 -0.224 0.000 0.710 383 N CB -1.526 36.946 38.487 -0.026 0.000 0.993 383 N HN 0.827 nan 8.380 nan 0.000 0.547 384 Y N -3.791 116.529 120.300 0.034 0.000 4.881 384 Y HA -0.306 4.336 4.550 0.152 0.000 0.241 384 Y C 0.367 176.304 175.900 0.062 0.000 0.985 384 Y CA 1.083 59.162 58.100 -0.035 0.000 1.976 384 Y CB -1.746 36.642 38.460 -0.122 0.000 1.528 384 Y HN 0.326 nan 8.280 nan 0.000 0.581 385 E N 0.265 120.617 120.200 0.253 0.000 2.214 385 E HA 0.670 5.113 4.350 0.155 0.000 0.274 385 E C -0.153 176.613 176.600 0.276 0.000 0.977 385 E CA -0.913 55.624 56.400 0.228 0.000 0.827 385 E CB 2.457 32.315 29.700 0.263 0.000 1.130 385 E HN -0.040 nan 8.360 nan 0.000 0.394 386 V N 2.454 122.425 119.914 0.096 0.000 2.394 386 V HA 0.376 4.590 4.120 0.155 0.000 0.282 386 V C -0.799 175.267 176.094 -0.047 0.000 1.031 386 V CA -0.582 61.789 62.300 0.119 0.000 0.881 386 V CB 0.476 32.337 31.823 0.062 0.000 0.982 386 V HN 0.562 nan 8.190 nan 0.000 0.451 387 W N 2.282 123.645 121.300 0.104 0.000 2.992 387 W HA 0.719 5.470 4.660 0.153 0.000 0.342 387 W C -0.804 175.802 176.519 0.144 0.000 1.176 387 W CA -0.799 56.626 57.345 0.133 0.000 1.118 387 W CB 1.785 31.314 29.460 0.114 0.000 1.457 387 W HN 0.213 nan 8.180 nan 0.000 0.573 388 V N 2.270 122.461 119.914 0.461 0.000 2.328 388 V HA 0.398 4.611 4.120 0.155 0.000 0.278 388 V C -0.374 175.953 176.094 0.389 0.000 1.021 388 V CA -0.698 61.825 62.300 0.370 0.000 0.838 388 V CB 0.694 32.635 31.823 0.197 0.000 0.999 388 V HN 0.495 nan 8.190 nan 0.000 0.447 389 E N 2.984 123.397 120.200 0.356 0.000 2.393 389 E HA 0.404 4.847 4.350 0.155 0.000 0.273 389 E C -1.039 175.543 176.600 -0.029 0.000 0.918 389 E CA -1.109 55.370 56.400 0.131 0.000 0.773 389 E CB 2.925 32.706 29.700 0.136 0.000 1.275 389 E HN 0.478 nan 8.360 nan 0.000 0.451 390 K N 1.917 121.874 120.400 -0.738 0.000 2.339 390 K HA 0.070 4.483 4.320 0.155 0.000 0.286 390 K C -0.110 175.982 176.600 -0.846 0.000 1.050 390 K CA -0.342 55.310 56.287 -1.057 0.000 0.956 390 K CB 0.436 32.165 32.500 -1.286 0.000 0.990 390 K HN 0.343 nan 8.250 nan 0.000 0.475 391 N N 3.442 121.613 118.700 -0.881 0.000 2.434 391 N HA -0.099 4.734 4.740 0.155 0.000 0.268 391 N C -0.144 174.910 175.510 -0.759 0.000 1.256 391 N CA 0.122 52.335 53.050 -1.395 0.000 0.914 391 N CB 0.717 38.837 38.487 -0.612 0.000 1.088 391 N HN 0.608 nan 8.380 nan 0.000 0.478 392 D N 2.326 122.304 120.400 -0.703 0.000 2.369 392 D HA 0.158 4.892 4.640 0.155 0.000 0.211 392 D C 1.137 177.303 176.300 -0.224 0.000 1.077 392 D CA 0.454 54.245 54.000 -0.347 0.000 0.842 392 D CB -0.307 40.340 40.800 -0.255 0.000 0.947 392 D HN 0.650 nan 8.370 nan 0.000 0.509 393 G N 0.513 109.175 108.800 -0.231 0.000 2.195 393 G HA2 -0.282 3.771 3.960 0.155 0.000 0.246 393 G HA3 -0.282 3.771 3.960 0.155 0.000 0.246 393 G C 0.410 175.268 174.900 -0.071 0.000 0.984 393 G CA 0.362 45.387 45.100 -0.124 0.000 0.633 393 G HN 0.838 nan 8.290 nan 0.000 0.525 394 S N 0.077 115.744 115.700 -0.055 0.000 2.585 394 S HA 0.637 5.200 4.470 0.155 0.000 0.273 394 S C 1.468 176.079 174.600 0.020 0.000 1.339 394 S CA 0.824 59.017 58.200 -0.012 0.000 1.028 394 S CB 1.789 64.988 63.200 -0.001 0.000 0.906 394 S HN 0.560 nan 8.310 nan 0.000 0.528 395 S N 2.067 117.769 115.700 0.004 0.000 2.382 395 S HA -0.056 4.507 4.470 0.155 0.000 0.228 395 S C 2.296 176.899 174.600 0.005 0.000 1.027 395 S CA 1.074 59.275 58.200 0.002 0.000 0.991 395 S CB -1.002 62.194 63.200 -0.006 0.000 0.823 395 S HN 0.930 nan 8.310 nan 0.000 0.469 396 A N 0.927 123.749 122.820 0.002 0.000 1.883 396 A HA -0.141 4.272 4.320 0.155 0.000 0.217 396 A C 1.896 179.455 177.584 -0.041 0.000 1.186 396 A CA 1.619 53.644 52.037 -0.021 0.000 0.624 396 A CB -0.912 18.075 19.000 -0.022 0.000 0.822 396 A HN 0.513 nan 8.150 nan 0.000 0.444 397 F N 0.770 120.647 119.950 -0.122 0.000 2.102 397 F HA -0.157 4.463 4.527 0.155 0.000 0.298 397 F C 2.194 177.891 175.800 -0.171 0.000 1.105 397 F CA 2.171 60.082 58.000 -0.148 0.000 1.239 397 F CB -0.229 38.686 39.000 -0.141 0.000 0.991 397 F HN 0.147 nan 8.300 nan 0.000 0.474 398 K N 0.042 120.489 120.400 0.079 0.000 2.044 398 K HA -0.237 4.176 4.320 0.155 0.000 0.210 398 K C 1.772 178.274 176.600 -0.164 0.000 1.049 398 K CA 1.813 58.072 56.287 -0.047 0.000 0.927 398 K CB -0.444 32.031 32.500 -0.041 0.000 0.713 398 K HN 0.283 nan 8.250 nan 0.000 0.443 399 N N 1.141 119.777 118.700 -0.108 0.000 2.142 399 N HA -0.124 4.709 4.740 0.155 0.000 0.186 399 N C 1.202 176.612 175.510 -0.165 0.000 1.023 399 N CA 1.252 54.287 53.050 -0.025 0.000 0.852 399 N CB -0.365 38.150 38.487 0.046 0.000 0.998 399 N HN 0.163 nan 8.380 nan 0.000 0.424 400 D N 0.185 120.369 120.400 -0.360 0.000 2.310 400 D HA 0.003 4.736 4.640 0.155 0.000 0.212 400 D C 0.827 176.738 176.300 -0.648 0.000 0.965 400 D CA 0.516 54.108 54.000 -0.679 0.000 0.879 400 D CB 0.018 40.359 40.800 -0.765 0.000 0.921 400 D HN 0.268 nan 8.370 nan 0.000 0.510 401 A N -0.481 121.996 122.820 -0.571 0.000 2.538 401 A HA 0.335 4.748 4.320 0.155 0.000 0.269 401 A C 0.481 177.917 177.584 -0.246 0.000 1.231 401 A CA -0.242 51.558 52.037 -0.396 0.000 0.948 401 A CB 0.553 19.217 19.000 -0.559 0.000 1.110 401 A HN -0.053 nan 8.150 nan 0.000 0.529 402 S N -0.314 115.124 115.700 -0.438 0.000 2.482 402 S HA 0.812 5.376 4.470 0.155 0.000 0.303 402 S C -1.143 173.175 174.600 -0.469 0.000 1.091 402 S CA -0.220 57.804 58.200 -0.292 0.000 1.057 402 S CB 0.866 63.882 63.200 -0.307 0.000 1.031 402 S HN 0.270 nan 8.310 nan 0.000 0.485 403 F N 0.535 120.522 119.950 0.063 0.000 2.588 403 F HA 0.446 5.059 4.527 0.144 0.000 0.314 403 F C 0.418 176.297 175.800 0.132 0.000 1.069 403 F CA -0.809 57.269 58.000 0.129 0.000 0.931 403 F CB 1.818 40.919 39.000 0.168 0.000 1.260 403 F HN 0.320 nan 8.300 nan 0.000 0.465 404 S N 1.594 117.474 115.700 0.300 0.000 2.430 404 S HA 0.300 4.863 4.470 0.155 0.000 0.289 404 S C -0.082 174.637 174.600 0.198 0.000 1.143 404 S CA -0.654 57.666 58.200 0.199 0.000 1.067 404 S CB 0.450 63.728 63.200 0.130 0.000 0.964 404 S HN 0.570 nan 8.310 nan 0.000 0.485 405 R N 3.699 124.301 120.500 0.170 0.000 2.458 405 R HA 0.098 4.531 4.340 0.155 0.000 0.303 405 R C -0.398 175.914 176.300 0.021 0.000 1.013 405 R CA 0.163 56.298 56.100 0.059 0.000 1.026 405 R CB 0.302 30.647 30.300 0.075 0.000 0.948 405 R HN 0.404 nan 8.270 nan 0.000 0.417 406 R N 2.955 123.437 120.500 -0.030 0.000 2.778 406 R HA 0.398 4.831 4.340 0.155 0.000 0.277 406 R C -0.545 175.728 176.300 -0.044 0.000 0.977 406 R CA -0.789 55.322 56.100 0.017 0.000 0.950 406 R CB 1.728 32.109 30.300 0.135 0.000 1.165 406 R HN 0.787 nan 8.270 nan 0.000 0.474 407 A N 1.014 123.823 122.820 -0.018 0.000 2.531 407 A HA 0.341 4.754 4.320 0.155 0.000 0.236 407 A C 0.760 178.298 177.584 -0.076 0.000 1.062 407 A CA 0.515 52.529 52.037 -0.037 0.000 0.760 407 A CB -0.141 18.849 19.000 -0.016 0.000 0.995 407 A HN 0.732 nan 8.150 nan 0.000 0.501 408 G N 0.602 109.338 108.800 -0.108 0.000 2.287 408 G HA2 0.263 4.316 3.960 0.155 0.000 0.235 408 G HA3 0.263 4.316 3.960 0.155 0.000 0.235 408 G C 0.774 175.552 174.900 -0.204 0.000 1.258 408 G CA -0.263 44.733 45.100 -0.175 0.000 0.884 408 G HN 0.753 nan 8.290 nan 0.000 0.518 409 L N 1.952 123.013 121.223 -0.271 0.000 2.217 409 L HA 0.007 4.440 4.340 0.155 0.000 0.211 409 L C 2.718 179.397 176.870 -0.318 0.000 1.107 409 L CA 1.323 55.985 54.840 -0.296 0.000 0.783 409 L CB -0.161 41.665 42.059 -0.388 0.000 0.919 409 L HN 0.645 nan 8.230 nan 0.000 0.442 410 A N -1.828 120.721 122.820 -0.453 0.000 2.390 410 A HA 0.079 4.492 4.320 0.155 0.000 0.232 410 A C 0.092 177.385 177.584 -0.484 0.000 1.233 410 A CA 0.104 51.784 52.037 -0.595 0.000 0.907 410 A CB 0.236 18.596 19.000 -1.068 0.000 0.967 410 A HN 0.260 nan 8.150 nan 0.000 0.512 411 D N -1.358 118.867 120.400 -0.292 0.000 2.318 411 D HA 0.159 4.892 4.640 0.155 0.000 0.233 411 D C 0.436 176.714 176.300 -0.036 0.000 1.348 411 D CA 0.264 54.237 54.000 -0.046 0.000 0.983 411 D CB 0.899 41.816 40.800 0.195 0.000 1.416 411 D HN -0.098 nan 8.370 nan 0.000 0.558 412 S N 2.072 117.756 115.700 -0.027 0.000 2.383 412 S HA -0.035 4.528 4.470 0.155 0.000 0.227 412 S C 1.889 176.501 174.600 0.020 0.000 1.026 412 S CA 1.575 59.764 58.200 -0.018 0.000 0.981 412 S CB 0.128 63.317 63.200 -0.018 0.000 0.818 412 S HN 0.534 nan 8.310 nan 0.000 0.472 413 A N 1.072 123.921 122.820 0.049 0.000 1.872 413 A HA -0.004 4.409 4.320 0.155 0.000 0.214 413 A C 1.755 179.398 177.584 0.098 0.000 1.187 413 A CA 1.671 53.747 52.037 0.066 0.000 0.614 413 A CB -0.398 18.642 19.000 0.066 0.000 0.826 413 A HN 0.566 nan 8.150 nan 0.000 0.442 414 D N -1.191 119.304 120.400 0.159 0.000 2.454 414 D HA 0.180 4.913 4.640 0.155 0.000 0.214 414 D C 1.093 177.565 176.300 0.287 0.000 1.088 414 D CA 0.729 54.876 54.000 0.244 0.000 0.855 414 D CB -0.181 40.803 40.800 0.307 0.000 1.025 414 D HN 0.357 nan 8.370 nan 0.000 0.502 415 G N 0.806 109.682 108.800 0.127 0.000 2.599 415 G HA2 0.513 4.566 3.960 0.155 0.000 0.264 415 G HA3 0.513 4.566 3.960 0.155 0.000 0.264 415 G C -0.493 174.348 174.900 -0.098 0.000 1.200 415 G CA -0.335 44.661 45.100 -0.173 0.000 0.896 415 G HN 0.150 nan 8.290 nan 0.000 0.536 416 I N -0.282 120.205 120.570 -0.139 0.000 2.686 416 I HA 0.714 4.977 4.170 0.155 0.000 0.295 416 I C -0.346 175.624 176.117 -0.245 0.000 1.114 416 I CA -0.952 60.240 61.300 -0.179 0.000 1.038 416 I CB 2.092 40.005 38.000 -0.146 0.000 1.238 416 I HN 0.710 nan 8.210 nan 0.000 0.420 417 A N 5.747 128.354 122.820 -0.355 0.000 2.454 417 A HA 0.827 5.240 4.320 0.155 0.000 0.302 417 A C -1.859 175.492 177.584 -0.388 0.000 1.079 417 A CA -0.368 51.552 52.037 -0.195 0.000 0.731 417 A CB 1.169 20.175 19.000 0.010 0.000 1.299 417 A HN 0.544 nan 8.150 nan 0.000 0.413 418 F N 0.809 120.868 119.950 0.181 0.000 2.434 418 F HA 0.399 5.002 4.527 0.126 0.000 0.355 418 F C 0.348 176.238 175.800 0.150 0.000 1.115 418 F CA -0.229 57.800 58.000 0.048 0.000 1.010 418 F CB 1.828 40.605 39.000 -0.373 0.000 1.234 418 F HN 0.698 nan 8.300 nan 0.000 0.439 419 E N 1.940 122.253 120.200 0.189 0.000 2.227 419 E HA 0.252 4.695 4.350 0.155 0.000 0.282 419 E C -0.089 176.603 176.600 0.153 0.000 1.015 419 E CA -0.399 55.880 56.400 -0.203 0.000 0.823 419 E CB 1.191 30.609 29.700 -0.470 0.000 1.081 419 E HN 0.508 nan 8.360 nan 0.000 0.396 420 S N 3.708 119.465 115.700 0.096 0.000 2.552 420 S HA -0.114 4.449 4.470 0.155 0.000 0.289 420 S C 0.673 175.264 174.600 -0.015 0.000 1.304 420 S CA -0.088 58.121 58.200 0.016 0.000 1.063 420 S CB 0.288 63.483 63.200 -0.008 0.000 0.848 420 S HN 0.646 nan 8.310 nan 0.000 0.499 421 Y N 5.764 125.957 120.300 -0.178 0.000 2.184 421 Y HA -0.095 4.548 4.550 0.154 0.000 0.290 421 Y C 1.977 177.801 175.900 -0.127 0.000 1.129 421 Y CA 2.366 60.386 58.100 -0.134 0.000 1.144 421 Y CB -0.388 37.978 38.460 -0.157 0.000 0.995 421 Y HN 0.867 nan 8.280 nan 0.000 0.513 422 N N -1.493 117.044 118.700 -0.272 0.000 2.463 422 N HA -0.106 4.727 4.740 0.155 0.000 0.181 422 N C -0.822 174.305 175.510 -0.639 0.000 1.078 422 N CA 0.670 53.433 53.050 -0.478 0.000 0.902 422 N CB -0.691 37.627 38.487 -0.281 0.000 0.970 422 N HN 0.418 nan 8.380 nan 0.000 0.451 423 Y N 0.738 120.962 120.300 -0.126 0.000 2.658 423 Y HA 0.469 5.109 4.550 0.151 0.000 0.362 423 Y C -2.368 173.455 175.900 -0.128 0.000 1.017 423 Y CA -2.600 55.444 58.100 -0.093 0.000 1.134 423 Y CB 1.163 39.606 38.460 -0.029 0.000 1.144 423 Y HN -0.085 nan 8.280 nan 0.000 0.655 424 P HA 0.044 nan 4.420 nan 0.000 0.265 424 P C 1.103 178.368 177.300 -0.058 0.000 1.187 424 P CA 1.708 64.750 63.100 -0.097 0.000 0.766 424 P CB 0.853 32.489 31.700 -0.106 0.000 0.820 425 G N 1.902 110.645 108.800 -0.096 0.000 2.253 425 G HA2 -0.271 3.782 3.960 0.155 0.000 0.251 425 G HA3 -0.271 3.782 3.960 0.155 0.000 0.251 425 G C 0.228 175.135 174.900 0.013 0.000 0.998 425 G CA -0.263 44.831 45.100 -0.009 0.000 0.621 425 G HN 0.582 nan 8.290 nan 0.000 0.524 426 R N -0.165 120.296 120.500 -0.064 0.000 2.312 426 R HA 0.617 5.050 4.340 0.155 0.000 0.311 426 R C -0.881 175.366 176.300 -0.089 0.000 1.004 426 R CA -0.463 55.627 56.100 -0.017 0.000 0.902 426 R CB 0.716 30.994 30.300 -0.037 0.000 1.073 426 R HN 0.248 nan 8.270 nan 0.000 0.457 427 Y N 1.432 121.772 120.300 0.067 0.000 2.468 427 Y HA 0.244 4.878 4.550 0.141 0.000 0.342 427 Y C 0.048 176.029 175.900 0.136 0.000 1.021 427 Y CA -1.167 57.008 58.100 0.125 0.000 1.079 427 Y CB 1.201 39.713 38.460 0.087 0.000 1.226 427 Y HN 0.386 nan 8.280 nan 0.000 0.460 428 L N 4.617 126.031 121.223 0.318 0.000 2.534 428 L HA 0.243 4.676 4.340 0.155 0.000 0.271 428 L C -0.362 176.710 176.870 0.337 0.000 1.178 428 L CA 0.226 55.188 54.840 0.203 0.000 0.907 428 L CB -0.421 41.608 42.059 -0.050 0.000 1.164 428 L HN 0.806 nan 8.230 nan 0.000 0.482 429 R N 1.977 122.640 120.500 0.272 0.000 2.680 429 R HA 0.556 4.989 4.340 0.155 0.000 0.269 429 R C -1.299 175.151 176.300 0.251 0.000 1.026 429 R CA -0.775 55.482 56.100 0.261 0.000 0.889 429 R CB 0.541 30.892 30.300 0.086 0.000 1.241 429 R HN 0.734 nan 8.270 nan 0.000 0.463 430 H N -0.416 118.804 119.070 0.250 0.000 2.481 430 H HA 0.644 5.291 4.556 0.152 0.000 0.339 430 H C -1.346 174.105 175.328 0.206 0.000 1.131 430 H CA -0.876 55.286 56.048 0.190 0.000 1.301 430 H CB 1.332 31.185 29.762 0.152 0.000 1.476 430 H HN 0.706 nan 8.280 nan 0.000 0.529 431 Y N 1.664 122.027 120.300 0.104 0.000 2.358 431 Y HA 0.192 4.834 4.550 0.153 0.000 0.324 431 Y C -0.777 175.154 175.900 0.051 0.000 1.123 431 Y CA -0.911 57.214 58.100 0.041 0.000 1.067 431 Y CB 1.244 39.702 38.460 -0.002 0.000 1.230 431 Y HN 0.995 nan 8.280 nan 0.000 0.429 432 E N 5.047 124.984 120.200 -0.438 0.000 2.440 432 E HA -0.357 4.086 4.350 0.155 0.000 0.246 432 E C 0.218 176.741 176.600 -0.129 0.000 1.165 432 E CA 1.322 57.542 56.400 -0.299 0.000 0.726 432 E CB -1.182 28.352 29.700 -0.278 0.000 1.271 432 E HN 0.956 nan 8.360 nan 0.000 0.397 433 N N -2.305 116.349 118.700 -0.076 0.000 2.927 433 N HA -0.243 4.590 4.740 0.155 0.000 0.215 433 N C 0.419 175.934 175.510 0.008 0.000 0.868 433 N CA 1.688 54.693 53.050 -0.075 0.000 1.075 433 N CB -1.118 37.279 38.487 -0.150 0.000 0.989 433 N HN 0.334 nan 8.380 nan 0.000 0.609 434 L N 1.754 122.994 121.223 0.029 0.000 2.417 434 L HA 0.273 4.706 4.340 0.155 0.000 0.268 434 L C 0.914 177.843 176.870 0.098 0.000 1.158 434 L CA -0.165 54.696 54.840 0.034 0.000 0.819 434 L CB 0.476 42.542 42.059 0.012 0.000 1.112 434 L HN 0.029 nan 8.230 nan 0.000 0.458 435 L N 4.396 125.653 121.223 0.056 0.000 2.312 435 L HA 0.524 4.957 4.340 0.155 0.000 0.281 435 L C 0.128 177.040 176.870 0.071 0.000 1.070 435 L CA -0.442 54.451 54.840 0.088 0.000 0.805 435 L CB 0.788 42.863 42.059 0.027 0.000 1.174 435 L HN 0.692 nan 8.230 nan 0.000 0.434 436 R N 3.781 124.347 120.500 0.109 0.000 2.846 436 R HA 0.643 5.076 4.340 0.155 0.000 0.263 436 R C -1.092 175.276 176.300 0.113 0.000 1.080 436 R CA -0.906 55.260 56.100 0.110 0.000 0.961 436 R CB 1.818 32.176 30.300 0.096 0.000 1.231 436 R HN 0.579 nan 8.270 nan 0.000 0.465 437 I N -1.592 119.037 120.570 0.099 0.000 2.382 437 I HA 0.525 4.788 4.170 0.155 0.000 0.286 437 I C -0.736 175.365 176.117 -0.025 0.000 1.002 437 I CA -0.658 60.679 61.300 0.062 0.000 1.135 437 I CB 1.848 39.849 38.000 0.002 0.000 1.288 437 I HN 0.430 nan 8.210 nan 0.000 0.448 438 Q N 6.295 126.090 119.800 -0.009 0.000 2.456 438 Q HA 0.557 4.990 4.340 0.155 0.000 0.284 438 Q C -2.731 173.263 176.000 -0.010 0.000 1.061 438 Q CA -1.976 53.774 55.803 -0.088 0.000 0.799 438 Q CB 3.188 31.860 28.738 -0.111 0.000 1.445 438 Q HN 0.479 nan 8.270 nan 0.000 0.411 439 P HA 0.075 nan 4.420 nan 0.000 0.272 439 P C -0.875 176.430 177.300 0.008 0.000 1.230 439 P CA -0.143 62.966 63.100 0.016 0.000 0.788 439 P CB 0.713 32.391 31.700 -0.036 0.000 0.949 440 V N 1.936 121.867 119.914 0.027 0.000 2.376 440 V HA 0.202 4.415 4.120 0.155 0.000 0.287 440 V C 1.189 177.239 176.094 -0.072 0.000 1.015 440 V CA 0.237 62.498 62.300 -0.066 0.000 0.834 440 V CB 0.888 32.590 31.823 -0.202 0.000 1.001 440 V HN 0.807 nan 8.190 nan 0.000 0.428 441 S N 2.398 118.054 115.700 -0.074 0.000 2.830 441 S HA 0.111 4.674 4.470 0.155 0.000 0.249 441 S C 0.945 175.504 174.600 -0.068 0.000 1.084 441 S CA 0.508 58.670 58.200 -0.063 0.000 0.852 441 S CB 0.545 63.717 63.200 -0.048 0.000 0.802 441 S HN 0.750 nan 8.310 nan 0.000 0.481 442 T N -0.615 113.898 114.554 -0.069 0.000 2.881 442 T HA 0.791 5.234 4.350 0.155 0.000 0.278 442 T C 1.482 176.134 174.700 -0.080 0.000 0.982 442 T CA -0.157 61.906 62.100 -0.062 0.000 0.989 442 T CB 1.166 70.007 68.868 -0.044 0.000 1.058 442 T HN 0.380 nan 8.240 nan 0.000 0.529 443 A N 0.708 123.487 122.820 -0.069 0.000 1.883 443 A HA -0.021 4.392 4.320 0.155 0.000 0.217 443 A C 2.168 179.699 177.584 -0.088 0.000 1.186 443 A CA 1.771 53.759 52.037 -0.082 0.000 0.624 443 A CB -1.146 17.820 19.000 -0.058 0.000 0.822 443 A HN 0.838 nan 8.150 nan 0.000 0.444 444 L N 0.290 121.479 121.223 -0.057 0.000 2.017 444 L HA -0.187 4.247 4.340 0.155 0.000 0.208 444 L C 1.709 178.533 176.870 -0.077 0.000 1.073 444 L CA 2.659 57.473 54.840 -0.043 0.000 0.745 444 L CB -0.888 41.169 42.059 -0.003 0.000 0.894 444 L HN 0.372 nan 8.230 nan 0.000 0.432 445 D N -0.340 120.010 120.400 -0.083 0.000 2.133 445 D HA -0.236 4.498 4.640 0.155 0.000 0.192 445 D C 2.310 178.506 176.300 -0.173 0.000 1.001 445 D CA 1.544 55.475 54.000 -0.114 0.000 0.844 445 D CB -0.200 40.536 40.800 -0.106 0.000 0.944 445 D HN 0.402 nan 8.370 nan 0.000 0.447 446 R N 0.201 120.582 120.500 -0.197 0.000 2.096 446 R HA -0.074 4.359 4.340 0.155 0.000 0.235 446 R C 2.392 178.503 176.300 -0.315 0.000 1.127 446 R CA 0.909 56.845 56.100 -0.273 0.000 0.968 446 R CB -0.153 29.988 30.300 -0.264 0.000 0.861 446 R HN 0.413 nan 8.270 nan 0.000 0.440 447 Q N 0.303 119.943 119.800 -0.267 0.000 2.079 447 Q HA -0.135 4.298 4.340 0.155 0.000 0.200 447 Q C 1.285 177.180 176.000 -0.175 0.000 0.974 447 Q CA 1.087 56.743 55.803 -0.245 0.000 0.840 447 Q CB 0.003 28.713 28.738 -0.047 0.000 0.898 447 Q HN 0.289 nan 8.270 nan 0.000 0.430 448 D N 0.395 120.670 120.400 -0.208 0.000 2.310 448 D HA -0.071 4.662 4.640 0.155 0.000 0.212 448 D C 0.933 177.037 176.300 -0.327 0.000 0.965 448 D CA 0.896 54.642 54.000 -0.424 0.000 0.879 448 D CB 0.110 40.628 40.800 -0.470 0.000 0.921 448 D HN 0.236 nan 8.370 nan 0.000 0.510 449 A N -0.345 122.330 122.820 -0.241 0.000 2.465 449 A HA 0.233 4.646 4.320 0.155 0.000 0.255 449 A C 0.584 178.082 177.584 -0.143 0.000 1.274 449 A CA -0.113 51.876 52.037 -0.079 0.000 0.920 449 A CB 0.367 19.316 19.000 -0.085 0.000 1.033 449 A HN -0.024 nan 8.150 nan 0.000 0.516 450 T N 0.258 114.551 114.554 -0.435 0.000 2.823 450 T HA 0.684 5.127 4.350 0.155 0.000 0.279 450 T C -1.002 173.324 174.700 -0.622 0.000 0.998 450 T CA 0.012 61.879 62.100 -0.388 0.000 0.994 450 T CB 0.813 69.415 68.868 -0.443 0.000 0.960 450 T HN 0.156 nan 8.240 nan 0.000 0.448 451 F N 0.859 120.748 119.950 -0.101 0.000 2.640 451 F HA 0.653 5.270 4.527 0.150 0.000 0.324 451 F C -0.912 174.786 175.800 -0.170 0.000 1.077 451 F CA -1.230 56.778 58.000 0.014 0.000 0.965 451 F CB 1.495 40.643 39.000 0.246 0.000 1.351 451 F HN 0.430 nan 8.300 nan 0.000 0.487 452 Y N 0.450 121.027 120.300 0.462 0.000 2.409 452 Y HA 0.685 5.330 4.550 0.159 0.000 0.343 452 Y C -0.119 175.981 175.900 0.333 0.000 0.973 452 Y CA -1.442 56.853 58.100 0.326 0.000 1.064 452 Y CB 1.826 40.399 38.460 0.188 0.000 1.207 452 Y HN 0.654 nan 8.280 nan 0.000 0.452 453 A N 2.394 125.443 122.820 0.381 0.000 2.274 453 A HA 0.568 4.981 4.320 0.155 0.000 0.309 453 A C -0.171 177.464 177.584 0.085 0.000 1.226 453 A CA -0.571 51.498 52.037 0.053 0.000 0.853 453 A CB 0.141 19.165 19.000 0.038 0.000 1.146 453 A HN 0.807 nan 8.150 nan 0.000 0.518 454 E N 0.179 120.407 120.200 0.046 0.000 2.240 454 E HA -0.195 4.249 4.350 0.155 0.000 0.194 454 E C -0.268 176.409 176.600 0.128 0.000 1.385 454 E CA 1.670 58.134 56.400 0.107 0.000 0.686 454 E CB -1.086 28.648 29.700 0.056 0.000 1.125 454 E HN 0.859 nan 8.360 nan 0.000 0.359 455 K N 0.000 120.502 120.400 0.170 0.000 2.780 455 K HA 0.000 4.413 4.320 0.155 0.000 0.191 455 K CA 0.000 56.341 56.287 0.090 0.000 0.838 455 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 455 K HN 0.000 nan 8.250 nan 0.000 0.543