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 2oz3_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLSIPTIKQV RAFVLRGGGA DYHDQGDGHW IDDHISTPXG KYPEYRQSRR DATA SEQUENCE SFGINVLGTL VVEIEASDGN VGFAVTTGGE PAAYIVEKHL ARFLEGARVT DATA SEQUENCE DIERIWDQXY NSTLYYGRKG LVINTISGVD LALWDLLGKV RREPVHQLLG DATA SEQUENCE GAVRDELQFY ATGARPDLAQ KXGFIGGKXP LHHGPSEGEE GLKKNLEELA DATA SEQUENCE TXRERVGPDF WLXFDCWXSL DLNYATRLAR GAREYGLKWI EEALPPDDYW DATA SEQUENCE GYAELRRNAP TGXXVTTGEH EATRWGFRXL LEXGCCDIIQ PDVGWCGGVT DATA SEQUENCE ELLKISALAD AHNALVVPHG SSVYSYHFVA TRQNSPFAEF LXXAPKADQV DATA SEQUENCE VPXFHPQLLG EPVPENGRXR LSRLDQPGFG VTLNPECQLH RPYTHE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.602 174.600 0.004 0.000 1.055 0 S CA 0.000 58.202 58.200 0.004 0.000 1.107 0 S CB 0.000 63.202 63.200 0.004 0.000 0.593 1 L N 3.728 124.953 121.223 0.003 0.000 2.462 1 L HA 0.513 4.849 4.340 -0.007 0.000 0.272 1 L C 0.261 177.132 176.870 0.003 0.000 1.166 1 L CA 0.487 55.329 54.840 0.003 0.000 0.880 1 L CB 1.153 43.213 42.059 0.003 0.000 1.142 1 L HN 0.348 nan 8.230 nan 0.000 0.473 2 S N 6.049 121.752 115.700 0.004 0.000 2.481 2 S HA 0.338 4.804 4.470 -0.007 0.000 0.276 2 S C -0.116 174.486 174.600 0.003 0.000 1.247 2 S CA -0.791 57.412 58.200 0.004 0.000 1.053 2 S CB -0.056 63.148 63.200 0.005 0.000 0.925 2 S HN 0.454 nan 8.310 nan 0.000 0.491 3 I N 7.904 128.475 120.570 0.001 0.000 2.304 3 I HA 0.355 4.522 4.170 -0.007 0.000 0.291 3 I C -1.691 174.427 176.117 0.001 0.000 1.018 3 I CA -2.523 58.776 61.300 -0.001 0.000 1.260 3 I CB 0.882 38.877 38.000 -0.007 0.000 1.390 3 I HN 0.549 nan 8.210 nan 0.000 0.475 4 P HA 0.140 nan 4.420 nan 0.000 0.270 4 P C -0.151 177.153 177.300 0.006 0.000 1.223 4 P CA -0.060 63.044 63.100 0.007 0.000 0.785 4 P CB 0.481 32.188 31.700 0.011 0.000 0.923 5 T N -1.491 113.070 114.554 0.011 0.000 2.944 5 T HA 0.575 4.921 4.350 -0.007 0.000 0.284 5 T C 0.427 175.138 174.700 0.017 0.000 1.010 5 T CA -0.918 61.189 62.100 0.012 0.000 1.025 5 T CB 0.627 69.503 68.868 0.013 0.000 1.079 5 T HN 0.197 nan 8.240 nan 0.000 0.516 6 I N 1.983 122.565 120.570 0.019 0.000 2.396 6 I HA 0.268 4.434 4.170 -0.007 0.000 0.289 6 I C 1.448 177.583 176.117 0.030 0.000 1.056 6 I CA -0.374 60.943 61.300 0.027 0.000 1.365 6 I CB 1.242 39.259 38.000 0.028 0.000 1.407 6 I HN 0.827 nan 8.210 nan 0.000 0.509 7 K N 4.578 124.999 120.400 0.035 0.000 2.099 7 K HA 0.164 4.481 4.320 -0.007 0.000 0.203 7 K C 0.529 177.154 176.600 0.041 0.000 1.047 7 K CA 0.871 57.178 56.287 0.033 0.000 0.963 7 K CB 0.421 32.940 32.500 0.031 0.000 0.759 7 K HN 0.581 nan 8.250 nan 0.000 0.451 8 Q N 0.130 119.961 119.800 0.052 0.000 2.435 8 Q HA 0.293 4.629 4.340 -0.007 0.000 0.282 8 Q C -2.104 173.943 176.000 0.077 0.000 1.020 8 Q CA -0.717 55.127 55.803 0.068 0.000 0.820 8 Q CB 2.608 31.372 28.738 0.044 0.000 1.436 8 Q HN 0.074 nan 8.270 nan 0.000 0.395 9 V N 2.497 122.474 119.914 0.105 0.000 2.540 9 V HA 0.713 4.829 4.120 -0.007 0.000 0.302 9 V C -1.452 174.683 176.094 0.068 0.000 1.035 9 V CA -0.382 61.962 62.300 0.073 0.000 0.873 9 V CB 1.695 33.537 31.823 0.032 0.000 0.992 9 V HN 0.726 nan 8.190 nan 0.000 0.428 10 R N 4.816 125.294 120.500 -0.038 0.000 2.637 10 R HA 0.874 5.210 4.340 -0.007 0.000 0.291 10 R C -0.781 175.274 176.300 -0.408 0.000 0.963 10 R CA -0.438 55.509 56.100 -0.255 0.000 0.901 10 R CB 2.266 32.349 30.300 -0.363 0.000 1.160 10 R HN 0.930 nan 8.270 nan 0.000 0.457 11 A N 3.148 125.663 122.820 -0.508 0.000 2.319 11 A HA 0.695 5.011 4.320 -0.007 0.000 0.310 11 A C -1.175 176.119 177.584 -0.483 0.000 1.152 11 A CA -0.540 51.283 52.037 -0.356 0.000 0.783 11 A CB 0.428 19.365 19.000 -0.104 0.000 1.184 11 A HN 0.538 nan 8.150 nan 0.000 0.474 12 F N 1.069 121.052 119.950 0.054 0.000 2.541 12 F HA 0.675 5.198 4.527 -0.007 0.000 0.331 12 F C 0.151 175.982 175.800 0.052 0.000 1.057 12 F CA -0.965 57.054 58.000 0.031 0.000 0.975 12 F CB 2.108 41.123 39.000 0.024 0.000 1.246 12 F HN 0.270 nan 8.300 nan 0.000 0.484 13 V N 3.066 123.145 119.914 0.274 0.000 2.487 13 V HA 0.503 4.619 4.120 -0.007 0.000 0.298 13 V C -0.449 175.737 176.094 0.154 0.000 1.028 13 V CA -0.729 61.685 62.300 0.191 0.000 0.860 13 V CB 1.688 33.627 31.823 0.193 0.000 0.991 13 V HN 0.518 nan 8.190 nan 0.000 0.427 14 L N 5.142 126.421 121.223 0.093 0.000 2.342 14 L HA 0.762 5.098 4.340 -0.007 0.000 0.271 14 L C -0.323 176.557 176.870 0.016 0.000 1.008 14 L CA -0.842 54.023 54.840 0.041 0.000 0.818 14 L CB 2.132 44.198 42.059 0.010 0.000 1.296 14 L HN 0.465 nan 8.230 nan 0.000 0.427 15 R N 1.396 121.896 120.500 -0.001 0.000 2.621 15 R HA 0.679 5.015 4.340 -0.007 0.000 0.292 15 R C -0.539 175.745 176.300 -0.027 0.000 0.969 15 R CA -0.902 55.190 56.100 -0.012 0.000 0.887 15 R CB 1.868 32.164 30.300 -0.007 0.000 1.180 15 R HN 0.813 nan 8.270 nan 0.000 0.450 16 G N 1.106 109.886 108.800 -0.034 0.000 2.662 16 G HA2 0.289 4.245 3.960 -0.007 0.000 0.558 16 G HA3 0.289 4.245 3.960 -0.007 0.000 0.558 16 G C 0.342 175.216 174.900 -0.043 0.000 1.081 16 G CA 0.143 45.224 45.100 -0.033 0.000 1.261 16 G HN 1.024 nan 8.290 nan 0.000 0.559 17 G N 0.665 109.435 108.800 -0.050 0.000 2.569 17 G HA2 0.405 4.361 3.960 -0.007 0.000 0.259 17 G HA3 0.405 4.361 3.960 -0.007 0.000 0.259 17 G C 1.530 176.362 174.900 -0.113 0.000 1.263 17 G CA 1.718 46.784 45.100 -0.056 0.000 0.928 17 G HN 3.009 nan 8.290 nan 0.000 0.572 18 G N -1.512 107.230 108.800 -0.096 0.000 2.536 18 G HA2 0.149 4.105 3.960 -0.007 0.000 0.280 18 G HA3 0.149 4.105 3.960 -0.007 0.000 0.280 18 G C 1.649 176.174 174.900 -0.626 0.000 1.152 18 G CA 2.536 47.503 45.100 -0.222 0.000 0.970 18 G HN 2.528 nan 8.290 nan 0.000 0.549 19 A N -0.549 121.703 122.820 -0.946 0.000 1.970 19 A HA 0.296 4.612 4.320 -0.007 0.000 0.216 19 A C 1.309 178.383 177.584 -0.849 0.000 1.170 19 A CA 1.905 53.080 52.037 -1.437 0.000 0.645 19 A CB -0.259 18.138 19.000 -1.004 0.000 0.816 19 A HN 0.805 nan 8.150 nan 0.000 0.447 20 D N -0.645 119.497 120.400 -0.430 0.000 2.359 20 D HA 0.196 4.833 4.640 -0.007 0.000 0.250 20 D C 0.385 176.544 176.300 -0.236 0.000 1.264 20 D CA -0.149 53.734 54.000 -0.195 0.000 0.911 20 D CB 0.042 40.816 40.800 -0.044 0.000 1.056 20 D HN 0.419 nan 8.370 nan 0.000 0.499 21 Y N 1.705 121.967 120.300 -0.064 0.000 2.333 21 Y HA -0.113 4.432 4.550 -0.007 0.000 0.290 21 Y C 1.661 177.308 175.900 -0.422 0.000 1.144 21 Y CA 1.079 59.020 58.100 -0.265 0.000 1.228 21 Y CB -0.207 38.034 38.460 -0.364 0.000 0.985 21 Y HN 0.603 nan 8.280 nan 0.000 0.542 22 H N -2.145 116.982 119.070 0.094 0.000 2.586 22 H HA 0.098 4.650 4.556 -0.007 0.000 0.273 22 H C 0.085 175.355 175.328 -0.096 0.000 0.997 22 H CA -0.066 55.948 56.048 -0.057 0.000 1.177 22 H CB 0.167 29.910 29.762 -0.030 0.000 1.471 22 H HN 0.007 nan 8.280 nan 0.000 0.538 23 D N 2.017 122.416 120.400 -0.001 0.000 2.688 23 D HA 0.035 4.671 4.640 -0.007 0.000 0.228 23 D C -0.319 175.946 176.300 -0.059 0.000 1.116 23 D CA 0.003 53.985 54.000 -0.029 0.000 1.023 23 D CB -0.073 40.707 40.800 -0.033 0.000 1.100 23 D HN 0.212 nan 8.370 nan 0.000 0.487 24 Q N 0.009 119.765 119.800 -0.075 0.000 2.399 24 Q HA 0.585 4.921 4.340 -0.007 0.000 0.276 24 Q C 0.575 176.553 176.000 -0.037 0.000 1.098 24 Q CA -0.982 54.771 55.803 -0.083 0.000 0.827 24 Q CB 1.759 30.375 28.738 -0.204 0.000 1.386 24 Q HN 0.322 nan 8.270 nan 0.000 0.443 25 G N 0.446 109.248 108.800 0.003 0.000 2.494 25 G HA2 0.260 4.216 3.960 -0.007 0.000 0.270 25 G HA3 0.260 4.216 3.960 -0.007 0.000 0.270 25 G C -0.514 174.405 174.900 0.031 0.000 1.423 25 G CA -0.311 44.800 45.100 0.017 0.000 1.055 25 G HN 0.433 nan 8.290 nan 0.000 0.536 26 D N -1.242 119.178 120.400 0.033 0.000 2.329 26 D HA 0.439 5.075 4.640 -0.007 0.000 0.246 26 D C 1.154 177.488 176.300 0.057 0.000 1.111 26 D CA 1.069 55.091 54.000 0.036 0.000 0.941 26 D CB 0.884 41.699 40.800 0.024 0.000 1.169 26 D HN 0.870 nan 8.370 nan 0.000 0.441 27 G N 0.152 108.987 108.800 0.058 0.000 2.147 27 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.244 27 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.244 27 G C 0.062 175.003 174.900 0.068 0.000 1.005 27 G CA 0.076 45.211 45.100 0.059 0.000 0.713 27 G HN 0.638 nan 8.290 nan 0.000 0.515 28 H N 0.076 119.145 119.070 -0.002 0.000 2.487 28 H HA 0.277 4.829 4.556 -0.007 0.000 0.333 28 H C 1.808 177.121 175.328 -0.024 0.000 1.114 28 H CA -0.126 55.891 56.048 -0.051 0.000 1.310 28 H CB 0.365 30.024 29.762 -0.171 0.000 1.462 28 H HN 0.387 nan 8.280 nan 0.000 0.516 29 W N 4.882 126.295 121.300 0.187 0.000 2.350 29 W HA -0.145 4.511 4.660 -0.007 0.000 0.289 29 W C 1.076 177.757 176.519 0.270 0.000 1.215 29 W CA 0.477 57.949 57.345 0.212 0.000 1.236 29 W CB -0.813 28.740 29.460 0.155 0.000 1.130 29 W HN 0.513 nan 8.180 nan 0.000 0.541 30 I N 1.369 121.602 120.570 -0.563 0.000 3.001 30 I HA -0.183 3.983 4.170 -0.007 0.000 0.268 30 I C 1.086 177.053 176.117 -0.250 0.000 1.267 30 I CA 1.675 62.523 61.300 -0.754 0.000 1.472 30 I CB -0.346 36.909 38.000 -1.242 0.000 1.089 30 I HN -0.168 nan 8.210 nan 0.000 0.468 31 D N -0.247 120.087 120.400 -0.110 0.000 2.469 31 D HA 0.004 4.640 4.640 -0.007 0.000 0.215 31 D C -0.050 176.280 176.300 0.049 0.000 1.154 31 D CA -0.055 53.912 54.000 -0.055 0.000 0.832 31 D CB 0.108 40.861 40.800 -0.077 0.000 1.008 31 D HN 0.047 nan 8.370 nan 0.000 0.506 32 D N 0.113 120.602 120.400 0.147 0.000 2.517 32 D HA 0.041 4.677 4.640 -0.007 0.000 0.220 32 D C -0.025 176.454 176.300 0.299 0.000 1.158 32 D CA 0.114 54.234 54.000 0.200 0.000 0.992 32 D CB -0.588 40.340 40.800 0.214 0.000 1.058 32 D HN 0.192 nan 8.370 nan 0.000 0.516 33 H N 3.004 122.147 119.070 0.122 0.000 2.839 33 H HA -0.165 4.387 4.556 -0.007 0.000 0.298 33 H C -0.466 174.996 175.328 0.223 0.000 1.224 33 H CA 0.104 56.230 56.048 0.131 0.000 1.144 33 H CB -0.775 29.020 29.762 0.054 0.000 1.372 33 H HN 0.374 nan 8.280 nan 0.000 0.408 34 I N 1.433 122.098 120.570 0.157 0.000 2.533 34 I HA -0.038 4.128 4.170 -0.007 0.000 0.284 34 I C 1.378 177.497 176.117 0.004 0.000 1.109 34 I CA 0.470 61.817 61.300 0.078 0.000 1.412 34 I CB 0.946 38.940 38.000 -0.009 0.000 1.396 34 I HN 0.200 nan 8.210 nan 0.000 0.543 35 S N 5.421 121.127 115.700 0.011 0.000 2.515 35 S HA 0.235 4.701 4.470 -0.007 0.000 0.285 35 S C 0.267 174.940 174.600 0.122 0.000 1.265 35 S CA -0.284 57.932 58.200 0.026 0.000 1.079 35 S CB -0.143 63.066 63.200 0.014 0.000 0.877 35 S HN 0.846 nan 8.310 nan 0.000 0.493 36 T N 3.486 118.110 114.554 0.117 0.000 2.887 36 T HA 0.723 5.070 4.350 -0.007 0.000 0.292 36 T C -2.956 171.774 174.700 0.050 0.000 1.087 36 T CA -1.970 60.262 62.100 0.219 0.000 1.009 36 T CB 0.993 70.016 68.868 0.257 0.000 1.203 36 T HN 0.329 nan 8.240 nan 0.000 0.518 40 K N -0.010 120.296 120.400 -0.156 0.000 2.360 40 K HA 0.021 4.337 4.320 -0.007 0.000 0.201 40 K C -0.145 176.240 176.600 -0.359 0.000 1.046 40 K CA 0.454 56.566 56.287 -0.292 0.000 0.945 40 K CB -0.229 32.013 32.500 -0.430 0.000 0.750 40 K HN 0.296 nan 8.250 nan 0.000 0.464 41 Y N 1.367 121.709 120.300 0.070 0.000 2.404 41 Y HA 0.248 4.794 4.550 -0.007 0.000 0.344 41 Y C -1.784 174.189 175.900 0.122 0.000 0.970 41 Y CA -3.004 55.174 58.100 0.129 0.000 1.180 41 Y CB 1.364 39.985 38.460 0.268 0.000 1.138 41 Y HN -0.074 nan 8.280 nan 0.000 0.510 42 P HA -0.184 nan 4.420 nan 0.000 0.216 42 P C 0.758 178.109 177.300 0.084 0.000 1.150 42 P CA 1.619 64.790 63.100 0.118 0.000 0.837 42 P CB 0.379 32.132 31.700 0.087 0.000 0.786 43 E N -1.734 118.486 120.200 0.032 0.000 2.219 43 E HA -0.198 4.148 4.350 -0.007 0.000 0.198 43 E C 0.817 177.268 176.600 -0.248 0.000 0.998 43 E CA 1.240 57.539 56.400 -0.167 0.000 0.818 43 E CB -0.916 28.573 29.700 -0.351 0.000 0.741 43 E HN 0.465 nan 8.360 nan 0.000 0.477 44 Y N -0.743 119.641 120.300 0.140 0.000 2.584 44 Y HA 0.328 4.874 4.550 -0.006 0.000 0.254 44 Y C 1.743 177.736 175.900 0.155 0.000 1.177 44 Y CA -0.481 57.724 58.100 0.176 0.000 1.216 44 Y CB 0.362 38.969 38.460 0.246 0.000 1.172 44 Y HN -0.115 nan 8.280 nan 0.000 0.529 45 R N -0.036 120.567 120.500 0.172 0.000 2.140 45 R HA -0.102 4.234 4.340 -0.007 0.000 0.213 45 R C 1.967 178.195 176.300 -0.120 0.000 1.059 45 R CA 0.943 57.057 56.100 0.024 0.000 1.000 45 R CB 0.273 30.578 30.300 0.008 0.000 0.910 45 R HN 0.227 nan 8.270 nan 0.000 0.455 46 Q N -0.118 119.691 119.800 0.014 0.000 2.187 46 Q HA 0.078 4.414 4.340 -0.007 0.000 0.199 46 Q C -0.300 175.726 176.000 0.044 0.000 0.957 46 Q CA 0.839 56.692 55.803 0.083 0.000 0.857 46 Q CB 0.443 29.268 28.738 0.144 0.000 0.929 46 Q HN 0.083 nan 8.270 nan 0.000 0.453 47 S N -0.592 115.122 115.700 0.023 0.000 2.672 47 S HA 0.400 4.866 4.470 -0.007 0.000 0.291 47 S C 0.066 174.586 174.600 -0.132 0.000 1.145 47 S CA -0.739 57.439 58.200 -0.038 0.000 1.013 47 S CB 0.691 63.869 63.200 -0.035 0.000 1.017 47 S HN 0.364 nan 8.310 nan 0.000 0.487 48 R N 2.799 123.133 120.500 -0.275 0.000 2.120 48 R HA -0.024 4.313 4.340 -0.007 0.000 0.234 48 R C 1.845 177.562 176.300 -0.972 0.000 1.123 48 R CA 1.146 56.792 56.100 -0.755 0.000 0.975 48 R CB -0.121 29.806 30.300 -0.622 0.000 0.866 48 R HN 0.623 nan 8.270 nan 0.000 0.446 49 R N 0.543 120.760 120.500 -0.471 0.000 2.152 49 R HA -0.090 4.246 4.340 -0.007 0.000 0.232 49 R C 2.449 178.600 176.300 -0.248 0.000 1.117 49 R CA 1.624 57.530 56.100 -0.324 0.000 0.981 49 R CB -0.236 29.960 30.300 -0.172 0.000 0.870 49 R HN 0.287 nan 8.270 nan 0.000 0.451 50 S N 1.029 116.618 115.700 -0.185 0.000 2.406 50 S HA -0.130 4.336 4.470 -0.007 0.000 0.228 50 S C 1.728 176.455 174.600 0.211 0.000 1.020 50 S CA 0.833 59.053 58.200 0.034 0.000 0.965 50 S CB -0.413 62.847 63.200 0.099 0.000 0.798 50 S HN 0.512 nan 8.310 nan 0.000 0.488 51 F N 0.933 120.977 119.950 0.157 0.000 2.789 51 F HA 0.611 5.133 4.527 -0.007 0.000 0.300 51 F C 1.223 176.994 175.800 -0.047 0.000 1.132 51 F CA -0.520 57.456 58.000 -0.039 0.000 1.404 51 F CB -0.701 38.158 39.000 -0.234 0.000 1.114 51 F HN 0.318 nan 8.300 nan 0.000 0.584 52 G N 1.671 110.359 108.800 -0.186 0.000 2.288 52 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.205 52 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.205 52 G C 0.582 175.423 174.900 -0.099 0.000 1.071 52 G CA 0.144 45.191 45.100 -0.087 0.000 0.788 52 G HN 0.550 nan 8.290 nan 0.000 0.491 53 I N 0.328 120.706 120.570 -0.320 0.000 2.567 53 I HA -0.088 4.078 4.170 -0.007 0.000 0.257 53 I C 1.814 177.882 176.117 -0.081 0.000 1.184 53 I CA 1.750 62.920 61.300 -0.217 0.000 1.451 53 I CB 0.123 37.837 38.000 -0.476 0.000 1.089 53 I HN 0.458 nan 8.210 nan 0.000 0.441 54 N N -0.153 118.499 118.700 -0.080 0.000 2.234 54 N HA -0.026 4.710 4.740 -0.007 0.000 0.227 54 N C 1.231 176.735 175.510 -0.010 0.000 1.151 54 N CA 0.674 53.711 53.050 -0.022 0.000 0.865 54 N CB -0.528 37.935 38.487 -0.041 0.000 1.066 54 N HN 0.304 nan 8.380 nan 0.000 0.515 55 V N -1.918 117.992 119.914 -0.007 0.000 2.626 55 V HA -0.004 4.112 4.120 -0.007 0.000 0.252 55 V C 1.733 177.835 176.094 0.014 0.000 1.067 55 V CA 0.914 63.215 62.300 0.002 0.000 1.081 55 V CB -0.660 31.167 31.823 0.006 0.000 0.686 55 V HN 0.152 nan 8.190 nan 0.000 0.468 56 L N 0.663 121.898 121.223 0.021 0.000 2.189 56 L HA 0.592 4.928 4.340 -0.007 0.000 0.199 56 L C 1.776 178.665 176.870 0.033 0.000 1.074 56 L CA 0.935 55.793 54.840 0.030 0.000 0.783 56 L CB -1.119 40.955 42.059 0.026 0.000 0.955 56 L HN 0.617 nan 8.230 nan 0.000 0.460 57 G N 0.078 108.893 108.800 0.025 0.000 2.598 57 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.244 57 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.244 57 G C -0.207 174.699 174.900 0.011 0.000 1.302 57 G CA -0.258 44.849 45.100 0.012 0.000 0.903 57 G HN 0.130 nan 8.290 nan 0.000 0.575 58 T N 1.060 115.615 114.554 0.001 0.000 2.744 58 T HA 0.494 4.840 4.350 -0.007 0.000 0.291 58 T C 0.282 175.009 174.700 0.045 0.000 0.957 58 T CA -0.032 62.061 62.100 -0.011 0.000 1.002 58 T CB 1.368 70.201 68.868 -0.058 0.000 0.919 58 T HN 0.973 nan 8.240 nan 0.000 0.468 59 L N 5.975 127.230 121.223 0.054 0.000 2.319 59 L HA 0.505 4.842 4.340 -0.007 0.000 0.280 59 L C -0.754 176.178 176.870 0.103 0.000 1.099 59 L CA 0.012 54.903 54.840 0.085 0.000 0.828 59 L CB 0.508 42.613 42.059 0.076 0.000 1.150 59 L HN 0.391 nan 8.230 nan 0.000 0.442 60 V N 6.274 126.289 119.914 0.168 0.000 2.357 60 V HA 0.417 4.533 4.120 -0.007 0.000 0.284 60 V C -0.195 176.045 176.094 0.243 0.000 1.018 60 V CA -0.698 61.750 62.300 0.247 0.000 0.841 60 V CB 1.467 33.486 31.823 0.327 0.000 0.991 60 V HN 0.556 nan 8.190 nan 0.000 0.437 61 V N 4.541 124.580 119.914 0.209 0.000 2.394 61 V HA 0.446 4.562 4.120 -0.007 0.000 0.282 61 V C 0.075 176.315 176.094 0.243 0.000 1.031 61 V CA -0.449 61.941 62.300 0.150 0.000 0.881 61 V CB 1.630 33.508 31.823 0.092 0.000 0.982 61 V HN 0.873 nan 8.190 nan 0.000 0.451 62 E N 4.399 124.722 120.200 0.205 0.000 2.187 62 E HA 0.602 4.948 4.350 -0.007 0.000 0.268 62 E C -1.357 175.342 176.600 0.165 0.000 0.896 62 E CA -0.589 55.969 56.400 0.263 0.000 0.766 62 E CB 2.243 32.163 29.700 0.366 0.000 1.142 62 E HN 0.566 nan 8.360 nan 0.000 0.408 63 I N 2.663 123.336 120.570 0.171 0.000 2.418 63 I HA 0.245 4.411 4.170 -0.007 0.000 0.287 63 I C -0.186 176.001 176.117 0.117 0.000 1.008 63 I CA -0.528 60.844 61.300 0.119 0.000 1.104 63 I CB 1.823 39.883 38.000 0.100 0.000 1.264 63 I HN 0.377 nan 8.210 nan 0.000 0.438 64 E N 5.348 125.605 120.200 0.094 0.000 2.156 64 E HA 0.653 4.999 4.350 -0.007 0.000 0.279 64 E C -0.663 175.974 176.600 0.062 0.000 0.965 64 E CA -0.535 55.914 56.400 0.083 0.000 0.789 64 E CB 1.569 31.315 29.700 0.076 0.000 1.098 64 E HN 0.744 nan 8.360 nan 0.000 0.397 65 A N 2.556 125.410 122.820 0.057 0.000 2.257 65 A HA 0.216 4.532 4.320 -0.007 0.000 0.289 65 A C 1.060 178.665 177.584 0.035 0.000 1.095 65 A CA 0.098 52.159 52.037 0.041 0.000 0.836 65 A CB 0.792 19.814 19.000 0.036 0.000 1.111 65 A HN 0.788 nan 8.150 nan 0.000 0.497 66 S N -0.364 115.353 115.700 0.027 0.000 2.481 66 S HA -0.120 4.346 4.470 -0.007 0.000 0.231 66 S C 0.838 175.452 174.600 0.023 0.000 0.996 66 S CA 1.245 59.459 58.200 0.023 0.000 0.942 66 S CB -0.331 62.880 63.200 0.018 0.000 0.768 66 S HN 0.803 nan 8.310 nan 0.000 0.520 67 D N 0.327 120.741 120.400 0.024 0.000 2.340 67 D HA 0.234 4.870 4.640 -0.007 0.000 0.220 67 D C 1.445 177.762 176.300 0.028 0.000 1.039 67 D CA 0.682 54.696 54.000 0.023 0.000 0.866 67 D CB -0.486 40.327 40.800 0.021 0.000 0.913 67 D HN 0.582 nan 8.370 nan 0.000 0.523 68 G N -0.019 108.801 108.800 0.033 0.000 2.234 68 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.235 68 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.235 68 G C 0.188 175.117 174.900 0.049 0.000 0.997 68 G CA -0.207 44.916 45.100 0.038 0.000 0.623 68 G HN 0.385 nan 8.290 nan 0.000 0.514 69 N N 0.444 119.174 118.700 0.051 0.000 2.492 69 N HA 0.393 5.129 4.740 -0.007 0.000 0.260 69 N C -0.147 175.412 175.510 0.083 0.000 1.215 69 N CA 0.574 53.662 53.050 0.065 0.000 0.923 69 N CB 1.587 40.108 38.487 0.057 0.000 1.092 69 N HN 0.210 nan 8.380 nan 0.000 0.448 70 V N 1.081 121.061 119.914 0.110 0.000 2.407 70 V HA 0.489 4.605 4.120 -0.007 0.000 0.291 70 V C 0.720 176.937 176.094 0.204 0.000 1.018 70 V CA -0.962 61.425 62.300 0.146 0.000 0.842 70 V CB 1.537 33.446 31.823 0.143 0.000 0.996 70 V HN 0.698 nan 8.190 nan 0.000 0.426 71 G N 3.661 112.585 108.800 0.206 0.000 2.412 71 G HA2 0.771 4.727 3.960 -0.007 0.000 0.318 71 G HA3 0.771 4.727 3.960 -0.007 0.000 0.318 71 G C -1.116 173.997 174.900 0.355 0.000 1.146 71 G CA -0.408 44.845 45.100 0.255 0.000 0.882 71 G HN 0.817 nan 8.290 nan 0.000 0.501 72 F N -0.029 120.041 119.950 0.200 0.000 2.645 72 F HA 0.867 5.390 4.527 -0.006 0.000 0.310 72 F C -0.534 175.388 175.800 0.204 0.000 1.102 72 F CA -1.360 56.754 58.000 0.191 0.000 0.952 72 F CB 1.679 40.790 39.000 0.185 0.000 1.326 72 F HN 0.833 nan 8.300 nan 0.000 0.456 73 A N 1.784 124.649 122.820 0.075 0.000 2.572 73 A HA 0.761 5.077 4.320 -0.007 0.000 0.295 73 A C -1.453 176.163 177.584 0.052 0.000 1.072 73 A CA -0.383 51.553 52.037 -0.168 0.000 0.691 73 A CB 1.520 20.300 19.000 -0.366 0.000 1.291 73 A HN 1.869 nan 8.150 nan 0.000 0.404 74 V N -0.714 119.199 119.914 -0.003 0.000 2.483 74 V HA 0.939 5.055 4.120 -0.007 0.000 0.295 74 V C -0.129 175.890 176.094 -0.126 0.000 1.035 74 V CA 0.087 62.400 62.300 0.021 0.000 0.896 74 V CB 0.912 32.782 31.823 0.078 0.000 0.986 74 V HN 1.285 nan 8.190 nan 0.000 0.447 75 T N 1.984 116.497 114.554 -0.069 0.000 2.754 75 T HA 0.505 4.851 4.350 -0.007 0.000 0.296 75 T C -0.347 174.373 174.700 0.034 0.000 1.205 75 T CA -0.219 61.874 62.100 -0.011 0.000 1.009 75 T CB 2.061 70.969 68.868 0.066 0.000 1.368 75 T HN 0.930 nan 8.240 nan 0.000 0.509 76 T N 1.403 116.057 114.554 0.166 0.000 2.794 76 T HA 0.552 4.898 4.350 -0.007 0.000 0.296 76 T C 0.990 175.735 174.700 0.074 0.000 0.949 76 T CA 0.519 62.693 62.100 0.124 0.000 1.101 76 T CB 0.797 69.799 68.868 0.223 0.000 0.905 76 T HN 0.918 nan 8.240 nan 0.000 0.516 77 G N 1.332 110.161 108.800 0.049 0.000 4.044 77 G HA2 0.405 4.361 3.960 -0.007 0.000 0.189 77 G HA3 0.405 4.361 3.960 -0.007 0.000 0.189 77 G C 0.637 175.573 174.900 0.060 0.000 0.838 77 G CA 0.369 45.495 45.100 0.044 0.000 0.876 77 G HN 1.223 nan 8.290 nan 0.000 0.419 78 G N 0.880 109.723 108.800 0.072 0.000 2.566 78 G HA2 -0.349 3.607 3.960 -0.007 0.000 0.280 78 G HA3 -0.349 3.607 3.960 -0.007 0.000 0.280 78 G C 0.836 175.814 174.900 0.130 0.000 1.225 78 G CA 1.356 46.511 45.100 0.092 0.000 0.966 78 G HN 0.998 nan 8.290 nan 0.000 0.560 79 E N 1.317 121.607 120.200 0.151 0.000 2.051 79 E HA -0.070 4.276 4.350 -0.007 0.000 0.192 79 E C 0.484 177.248 176.600 0.273 0.000 0.991 79 E CA 1.805 58.343 56.400 0.230 0.000 0.799 79 E CB -0.467 29.360 29.700 0.213 0.000 0.748 79 E HN 0.385 nan 8.360 nan 0.000 0.449 80 P HA -0.189 nan 4.420 nan 0.000 0.215 80 P C 1.148 178.526 177.300 0.131 0.000 1.153 80 P CA 2.012 65.182 63.100 0.117 0.000 0.853 80 P CB -0.140 31.595 31.700 0.057 0.000 0.788 81 A N 0.587 123.475 122.820 0.114 0.000 1.908 81 A HA -0.109 4.207 4.320 -0.007 0.000 0.218 81 A C 2.507 180.157 177.584 0.110 0.000 1.181 81 A CA 2.404 54.500 52.037 0.099 0.000 0.627 81 A CB -1.577 17.469 19.000 0.077 0.000 0.818 81 A HN 0.238 nan 8.150 nan 0.000 0.445 82 A N -1.698 121.211 122.820 0.148 0.000 1.933 82 A HA -0.108 4.208 4.320 -0.007 0.000 0.218 82 A C 2.089 179.745 177.584 0.120 0.000 1.175 82 A CA 1.587 53.718 52.037 0.158 0.000 0.628 82 A CB -0.810 18.325 19.000 0.225 0.000 0.814 82 A HN 0.711 nan 8.150 nan 0.000 0.444 83 Y N 0.589 120.823 120.300 -0.110 0.000 2.081 83 Y HA -0.273 4.273 4.550 -0.007 0.000 0.280 83 Y C 2.044 177.804 175.900 -0.232 0.000 1.163 83 Y CA 2.204 59.983 58.100 -0.536 0.000 1.135 83 Y CB -0.266 37.832 38.460 -0.603 0.000 0.970 83 Y HN 0.295 nan 8.280 nan 0.000 0.498 84 I N -1.146 119.496 120.570 0.120 0.000 2.179 84 I HA -0.334 3.832 4.170 -0.007 0.000 0.242 84 I C 2.226 178.358 176.117 0.025 0.000 1.088 84 I CA 1.352 62.735 61.300 0.137 0.000 1.357 84 I CB -0.710 37.403 38.000 0.189 0.000 1.051 84 I HN 0.083 nan 8.210 nan 0.000 0.409 85 V N 0.659 120.569 119.914 -0.008 0.000 2.252 85 V HA -0.294 3.822 4.120 -0.007 0.000 0.249 85 V C 2.481 178.491 176.094 -0.141 0.000 1.056 85 V CA 2.003 64.273 62.300 -0.051 0.000 1.022 85 V CB -0.719 31.084 31.823 -0.032 0.000 0.641 85 V HN 0.437 nan 8.190 nan 0.000 0.445 86 E N -0.098 120.004 120.200 -0.163 0.000 2.051 86 E HA -0.116 4.230 4.350 -0.007 0.000 0.189 86 E C 2.265 178.664 176.600 -0.334 0.000 0.979 86 E CA 0.810 57.087 56.400 -0.205 0.000 0.803 86 E CB -0.137 29.552 29.700 -0.019 0.000 0.761 86 E HN 0.520 nan 8.360 nan 0.000 0.451 87 K N -0.368 119.805 120.400 -0.377 0.000 2.211 87 K HA 0.006 4.322 4.320 -0.007 0.000 0.201 87 K C 1.876 178.341 176.600 -0.225 0.000 1.052 87 K CA 0.710 56.756 56.287 -0.401 0.000 0.973 87 K CB -0.005 32.023 32.500 -0.787 0.000 0.766 87 K HN 0.323 nan 8.250 nan 0.000 0.466 88 H N -0.184 118.752 119.070 -0.223 0.000 2.368 88 H HA 0.233 4.785 4.556 -0.006 0.000 0.311 88 H C 1.951 177.193 175.328 -0.144 0.000 1.042 88 H CA 0.228 56.219 56.048 -0.094 0.000 1.377 88 H CB 0.546 30.358 29.762 0.084 0.000 1.473 88 H HN -0.113 nan 8.280 nan 0.000 0.593 89 L N 0.227 121.455 121.223 0.007 0.000 2.209 89 L HA 0.112 4.448 4.340 -0.007 0.000 0.207 89 L C 2.706 179.509 176.870 -0.111 0.000 1.094 89 L CA 0.651 55.504 54.840 0.021 0.000 0.790 89 L CB -0.230 41.836 42.059 0.013 0.000 0.932 89 L HN 0.317 nan 8.230 nan 0.000 0.447 90 A N 1.308 123.974 122.820 -0.257 0.000 2.019 90 A HA -0.220 4.096 4.320 -0.007 0.000 0.219 90 A C 2.377 179.778 177.584 -0.304 0.000 1.164 90 A CA 1.586 53.437 52.037 -0.310 0.000 0.644 90 A CB -0.606 18.024 19.000 -0.617 0.000 0.805 90 A HN 0.529 nan 8.150 nan 0.000 0.449 91 R N -1.284 118.947 120.500 -0.449 0.000 2.159 91 R HA -0.137 4.199 4.340 -0.007 0.000 0.237 91 R C 1.161 177.191 176.300 -0.450 0.000 1.131 91 R CA 1.963 57.773 56.100 -0.483 0.000 0.982 91 R CB -0.628 29.309 30.300 -0.605 0.000 0.868 91 R HN 0.425 nan 8.270 nan 0.000 0.453 92 F N 0.254 120.181 119.950 -0.038 0.000 2.615 92 F HA 0.173 4.697 4.527 -0.006 0.000 0.297 92 F C 1.657 177.444 175.800 -0.022 0.000 1.124 92 F CA 0.213 58.197 58.000 -0.027 0.000 1.451 92 F CB -0.056 38.919 39.000 -0.042 0.000 1.103 92 F HN -0.070 nan 8.300 nan 0.000 0.569 93 L N -0.653 120.614 121.223 0.073 0.000 2.269 93 L HA 0.104 4.440 4.340 -0.007 0.000 0.200 93 L C 0.635 177.521 176.870 0.026 0.000 1.069 93 L CA 0.546 55.417 54.840 0.052 0.000 0.804 93 L CB -0.318 41.762 42.059 0.035 0.000 0.987 93 L HN -0.160 nan 8.230 nan 0.000 0.468 94 E N 0.140 120.341 120.200 0.002 0.000 2.351 94 E HA 0.305 4.651 4.350 -0.007 0.000 0.266 94 E C 0.878 177.487 176.600 0.015 0.000 1.031 94 E CA 0.734 57.143 56.400 0.015 0.000 0.911 94 E CB 0.167 29.883 29.700 0.026 0.000 0.986 94 E HN 0.366 nan 8.360 nan 0.000 0.446 95 G N 2.325 111.137 108.800 0.020 0.000 2.176 95 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.232 95 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.232 95 G C 0.333 175.245 174.900 0.021 0.000 0.986 95 G CA -0.152 44.959 45.100 0.019 0.000 0.643 95 G HN 0.760 nan 8.290 nan 0.000 0.522 96 A N 0.376 123.210 122.820 0.025 0.000 2.340 96 A HA 0.759 5.075 4.320 -0.007 0.000 0.268 96 A C 0.802 178.394 177.584 0.013 0.000 1.100 96 A CA -0.160 51.892 52.037 0.024 0.000 0.803 96 A CB 0.329 19.349 19.000 0.033 0.000 1.043 96 A HN 0.528 nan 8.150 nan 0.000 0.488 97 R N 0.656 121.160 120.500 0.007 0.000 2.623 97 R HA 0.123 4.459 4.340 -0.007 0.000 0.271 97 R C 1.415 177.704 176.300 -0.018 0.000 1.043 97 R CA 0.406 56.504 56.100 -0.004 0.000 1.083 97 R CB 0.376 30.673 30.300 -0.006 0.000 0.974 97 R HN 0.707 nan 8.270 nan 0.000 0.436 98 V N -0.536 119.363 119.914 -0.026 0.000 2.759 98 V HA -0.185 3.931 4.120 -0.007 0.000 0.256 98 V C 1.760 177.796 176.094 -0.096 0.000 1.080 98 V CA 1.921 64.193 62.300 -0.047 0.000 1.101 98 V CB -0.803 30.999 31.823 -0.034 0.000 0.698 98 V HN 0.957 nan 8.190 nan 0.000 0.477 99 T N -3.178 111.326 114.554 -0.083 0.000 3.113 99 T HA 0.020 4.366 4.350 -0.007 0.000 0.256 99 T C 0.762 175.402 174.700 -0.100 0.000 1.131 99 T CA 0.629 62.664 62.100 -0.110 0.000 1.074 99 T CB -0.571 68.255 68.868 -0.069 0.000 0.944 99 T HN 0.439 nan 8.240 nan 0.000 0.516 100 D N 1.156 121.517 120.400 -0.066 0.000 2.977 100 D HA 0.279 4.915 4.640 -0.007 0.000 0.241 100 D C 1.194 177.471 176.300 -0.039 0.000 1.206 100 D CA -0.114 53.866 54.000 -0.035 0.000 0.902 100 D CB -0.405 40.394 40.800 -0.002 0.000 1.131 100 D HN 0.479 nan 8.370 nan 0.000 0.447 101 I N 0.144 120.655 120.570 -0.099 0.000 2.233 101 I HA -0.184 3.982 4.170 -0.007 0.000 0.243 101 I C 2.262 178.394 176.117 0.026 0.000 1.093 101 I CA 0.701 61.931 61.300 -0.116 0.000 1.380 101 I CB 0.145 37.914 38.000 -0.384 0.000 1.067 101 I HN 0.008 nan 8.210 nan 0.000 0.413 102 E N 0.757 120.976 120.200 0.032 0.000 2.085 102 E HA -0.267 4.079 4.350 -0.007 0.000 0.194 102 E C 2.146 178.822 176.600 0.127 0.000 0.994 102 E CA 1.170 57.622 56.400 0.086 0.000 0.801 102 E CB -0.342 29.388 29.700 0.050 0.000 0.743 102 E HN 0.420 nan 8.360 nan 0.000 0.453 103 R N 0.788 121.338 120.500 0.082 0.000 2.082 103 R HA -0.132 4.204 4.340 -0.007 0.000 0.234 103 R C 2.541 178.892 176.300 0.085 0.000 1.136 103 R CA 1.511 57.658 56.100 0.078 0.000 0.935 103 R CB -0.424 29.907 30.300 0.053 0.000 0.842 103 R HN 0.086 nan 8.270 nan 0.000 0.430 104 I N -0.436 120.184 120.570 0.082 0.000 2.163 104 I HA -0.316 3.850 4.170 -0.007 0.000 0.243 104 I C 2.228 178.383 176.117 0.063 0.000 1.085 104 I CA 1.705 63.047 61.300 0.069 0.000 1.347 104 I CB -0.430 37.613 38.000 0.073 0.000 1.044 104 I HN 0.412 nan 8.210 nan 0.000 0.408 105 W N 2.095 123.392 121.300 -0.005 0.000 2.317 105 W HA -0.313 4.345 4.660 -0.005 0.000 0.318 105 W C 2.482 179.007 176.519 0.011 0.000 1.227 105 W CA 2.331 59.685 57.345 0.015 0.000 1.269 105 W CB -0.319 29.162 29.460 0.036 0.000 1.155 105 W HN 0.233 nan 8.180 nan 0.000 0.484 106 D N -0.110 120.499 120.400 0.347 0.000 2.104 106 D HA -0.184 4.452 4.640 -0.007 0.000 0.194 106 D C 0.825 177.109 176.300 -0.026 0.000 0.994 106 D CA 1.192 55.344 54.000 0.254 0.000 0.830 106 D CB -0.277 40.653 40.800 0.217 0.000 0.959 106 D HN 0.288 nan 8.370 nan 0.000 0.452 110 N N 0.414 118.992 118.700 -0.203 0.000 2.331 110 N HA -0.048 4.688 4.740 -0.007 0.000 0.180 110 N C 1.333 176.751 175.510 -0.153 0.000 1.019 110 N CA 1.669 54.632 53.050 -0.145 0.000 0.881 110 N CB 0.061 38.531 38.487 -0.029 0.000 0.972 110 N HN 0.328 nan 8.380 nan 0.000 0.435 111 S N -0.598 114.961 115.700 -0.235 0.000 2.470 111 S HA -0.034 4.432 4.470 -0.007 0.000 0.225 111 S C 1.744 176.404 174.600 0.100 0.000 1.006 111 S CA 1.013 59.197 58.200 -0.026 0.000 0.934 111 S CB 0.077 63.232 63.200 -0.075 0.000 0.778 111 S HN 0.560 nan 8.310 nan 0.000 0.517 112 T N -0.792 113.612 114.554 -0.251 0.000 3.092 112 T HA 0.285 4.631 4.350 -0.007 0.000 0.258 112 T C 1.370 175.712 174.700 -0.596 0.000 1.031 112 T CA -0.236 61.592 62.100 -0.453 0.000 0.925 112 T CB -0.128 68.306 68.868 -0.724 0.000 1.036 112 T HN 0.046 nan 8.240 nan 0.000 0.544 113 L N 2.385 123.374 121.223 -0.390 0.000 2.042 113 L HA -0.007 4.329 4.340 -0.007 0.000 0.210 113 L C 2.206 178.963 176.870 -0.188 0.000 1.076 113 L CA 1.646 56.254 54.840 -0.386 0.000 0.749 113 L CB -1.335 40.559 42.059 -0.274 0.000 0.893 113 L HN 0.672 nan 8.230 nan 0.000 0.432 114 Y N -1.449 118.834 120.300 -0.028 0.000 2.569 114 Y HA -0.199 4.347 4.550 -0.007 0.000 0.293 114 Y C 1.461 177.455 175.900 0.157 0.000 1.144 114 Y CA 1.204 59.343 58.100 0.065 0.000 1.321 114 Y CB -1.172 37.346 38.460 0.096 0.000 0.982 114 Y HN 0.428 nan 8.280 nan 0.000 0.558 115 Y N -1.910 118.111 120.300 -0.464 0.000 2.825 115 Y HA 0.740 5.286 4.550 -0.006 0.000 0.259 115 Y C 0.982 176.734 175.900 -0.247 0.000 1.113 115 Y CA -0.568 57.337 58.100 -0.326 0.000 1.241 115 Y CB 0.067 38.288 38.460 -0.398 0.000 1.331 115 Y HN 0.023 nan 8.280 nan 0.000 0.570 116 G N 0.983 109.479 108.800 -0.507 0.000 3.157 116 G HA2 0.390 4.346 3.960 -0.007 0.000 0.206 116 G HA3 0.390 4.346 3.960 -0.007 0.000 0.206 116 G C 0.428 175.195 174.900 -0.222 0.000 1.903 116 G CA 0.010 44.838 45.100 -0.453 0.000 0.771 116 G HN 0.199 nan 8.290 nan 0.000 0.750 117 R N -1.389 118.991 120.500 -0.201 0.000 1.384 117 R HA -0.163 4.173 4.340 -0.007 0.000 0.053 117 R C 0.109 176.491 176.300 0.136 0.000 0.951 117 R CA 2.120 58.242 56.100 0.037 0.000 1.970 117 R CB -1.323 28.993 30.300 0.027 0.000 0.294 117 R HN 0.388 nan 8.270 nan 0.000 0.723 118 K N 0.569 120.998 120.400 0.049 0.000 2.444 118 K HA 0.592 4.908 4.320 -0.007 0.000 0.252 118 K C 0.534 177.143 176.600 0.015 0.000 0.993 118 K CA 0.097 56.421 56.287 0.062 0.000 0.847 118 K CB 2.016 34.544 32.500 0.047 0.000 1.340 118 K HN 0.431 nan 8.250 nan 0.000 0.446 119 G N 0.629 109.443 108.800 0.025 0.000 2.498 119 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.245 119 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.245 119 G C 0.569 175.451 174.900 -0.029 0.000 1.204 119 G CA 0.160 45.248 45.100 -0.020 0.000 0.933 119 G HN 0.509 nan 8.290 nan 0.000 0.574 120 L N 0.702 121.897 121.223 -0.047 0.000 2.051 120 L HA -0.053 4.283 4.340 -0.007 0.000 0.214 120 L C 3.116 179.968 176.870 -0.030 0.000 1.076 120 L CA 3.197 58.015 54.840 -0.036 0.000 0.758 120 L CB -0.747 41.299 42.059 -0.021 0.000 0.890 120 L HN 0.789 nan 8.230 nan 0.000 0.433 121 V N -0.202 119.666 119.914 -0.076 0.000 2.407 121 V HA -0.268 3.848 4.120 -0.007 0.000 0.248 121 V C 2.459 178.495 176.094 -0.097 0.000 1.055 121 V CA 1.561 63.772 62.300 -0.148 0.000 1.049 121 V CB -0.599 30.996 31.823 -0.380 0.000 0.662 121 V HN 0.398 nan 8.190 nan 0.000 0.455 122 I N 0.758 121.312 120.570 -0.027 0.000 2.315 122 I HA -0.159 4.007 4.170 -0.007 0.000 0.248 122 I C 2.237 178.420 176.117 0.111 0.000 1.117 122 I CA 1.382 62.725 61.300 0.071 0.000 1.404 122 I CB -1.767 36.328 38.000 0.159 0.000 1.071 122 I HN 0.358 nan 8.210 nan 0.000 0.419 123 N N 1.075 119.837 118.700 0.104 0.000 2.094 123 N HA -0.165 4.572 4.740 -0.007 0.000 0.191 123 N C 1.827 177.401 175.510 0.106 0.000 1.023 123 N CA 2.138 55.275 53.050 0.146 0.000 0.857 123 N CB -0.766 37.770 38.487 0.081 0.000 1.013 123 N HN 0.355 nan 8.380 nan 0.000 0.426 124 T N 0.934 115.518 114.554 0.050 0.000 2.737 124 T HA 0.031 4.377 4.350 -0.007 0.000 0.265 124 T C 2.037 176.745 174.700 0.014 0.000 1.038 124 T CA 0.711 62.828 62.100 0.028 0.000 1.144 124 T CB -0.291 68.581 68.868 0.006 0.000 0.866 124 T HN 0.165 nan 8.240 nan 0.000 0.434 125 I N 1.425 121.985 120.570 -0.018 0.000 2.208 125 I HA -0.200 3.966 4.170 -0.007 0.000 0.245 125 I C 2.674 178.831 176.117 0.066 0.000 1.097 125 I CA 1.032 62.302 61.300 -0.049 0.000 1.363 125 I CB -0.388 37.510 38.000 -0.171 0.000 1.051 125 I HN 0.205 nan 8.210 nan 0.000 0.413 126 S N 0.753 116.529 115.700 0.126 0.000 2.368 126 S HA -0.137 4.329 4.470 -0.007 0.000 0.225 126 S C 2.146 176.795 174.600 0.083 0.000 1.030 126 S CA 1.358 59.653 58.200 0.157 0.000 0.999 126 S CB -0.875 62.423 63.200 0.164 0.000 0.844 126 S HN 0.644 nan 8.310 nan 0.000 0.459 127 G N 1.634 110.464 108.800 0.051 0.000 2.446 127 G HA2 -0.175 3.781 3.960 -0.007 0.000 0.217 127 G HA3 -0.175 3.781 3.960 -0.007 0.000 0.217 127 G C 1.476 176.393 174.900 0.028 0.000 1.168 127 G CA 1.089 46.191 45.100 0.003 0.000 0.771 127 G HN 0.419 nan 8.290 nan 0.000 0.551 128 V N 1.233 121.179 119.914 0.053 0.000 2.287 128 V HA -0.206 3.910 4.120 -0.007 0.000 0.248 128 V C 2.440 178.602 176.094 0.112 0.000 1.053 128 V CA 2.421 64.761 62.300 0.067 0.000 1.027 128 V CB -0.591 31.257 31.823 0.042 0.000 0.646 128 V HN 0.498 nan 8.190 nan 0.000 0.447 129 D N -0.112 120.387 120.400 0.165 0.000 2.104 129 D HA -0.193 4.443 4.640 -0.007 0.000 0.194 129 D C 2.046 178.563 176.300 0.362 0.000 0.994 129 D CA 1.498 55.670 54.000 0.286 0.000 0.830 129 D CB -0.168 40.885 40.800 0.423 0.000 0.959 129 D HN 0.380 nan 8.370 nan 0.000 0.452 130 L N -0.036 121.325 121.223 0.229 0.000 2.083 130 L HA -0.128 4.209 4.340 -0.007 0.000 0.209 130 L C 2.558 179.587 176.870 0.266 0.000 1.083 130 L CA 1.123 56.075 54.840 0.186 0.000 0.752 130 L CB -0.463 41.424 42.059 -0.287 0.000 0.899 130 L HN 0.113 nan 8.230 nan 0.000 0.433 131 A N -0.237 122.670 122.820 0.145 0.000 1.930 131 A HA -0.135 4.181 4.320 -0.007 0.000 0.217 131 A C 2.258 179.950 177.584 0.181 0.000 1.175 131 A CA 1.203 53.336 52.037 0.160 0.000 0.627 131 A CB -0.565 18.514 19.000 0.132 0.000 0.815 131 A HN 0.341 nan 8.150 nan 0.000 0.443 132 L N -2.500 118.810 121.223 0.145 0.000 2.083 132 L HA -0.202 4.134 4.340 -0.007 0.000 0.209 132 L C 2.514 179.376 176.870 -0.013 0.000 1.083 132 L CA 1.267 56.125 54.840 0.031 0.000 0.752 132 L CB -0.338 41.687 42.059 -0.057 0.000 0.899 132 L HN 0.638 nan 8.230 nan 0.000 0.433 133 W N 0.048 121.437 121.300 0.148 0.000 2.381 133 W HA -0.194 4.461 4.660 -0.007 0.000 0.301 133 W C 2.374 178.893 176.519 -0.000 0.000 1.205 133 W CA 1.130 58.532 57.345 0.095 0.000 1.285 133 W CB -0.315 29.255 29.460 0.183 0.000 1.133 133 W HN 0.189 nan 8.180 nan 0.000 0.521 134 D N 0.290 120.927 120.400 0.395 0.000 2.116 134 D HA -0.232 4.404 4.640 -0.007 0.000 0.193 134 D C 2.040 178.414 176.300 0.124 0.000 0.998 134 D CA 1.554 55.698 54.000 0.240 0.000 0.836 134 D CB -0.394 40.613 40.800 0.345 0.000 0.951 134 D HN -0.030 nan 8.370 nan 0.000 0.449 135 L N -0.025 121.274 121.223 0.126 0.000 2.012 135 L HA -0.081 4.256 4.340 -0.007 0.000 0.210 135 L C 2.179 179.067 176.870 0.031 0.000 1.073 135 L CA 1.467 56.356 54.840 0.081 0.000 0.748 135 L CB -0.989 41.112 42.059 0.070 0.000 0.891 135 L HN 0.204 nan 8.230 nan 0.000 0.431 136 L N -0.134 121.085 121.223 -0.007 0.000 2.046 136 L HA -0.035 4.301 4.340 -0.007 0.000 0.208 136 L C 2.353 179.217 176.870 -0.010 0.000 1.077 136 L CA 2.060 56.876 54.840 -0.040 0.000 0.747 136 L CB -1.493 40.486 42.059 -0.135 0.000 0.896 136 L HN 0.348 nan 8.230 nan 0.000 0.432 137 G N -0.941 107.857 108.800 -0.004 0.000 2.418 137 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.217 137 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.217 137 G C 1.725 176.614 174.900 -0.018 0.000 1.158 137 G CA 0.882 45.960 45.100 -0.037 0.000 0.771 137 G HN 0.403 nan 8.290 nan 0.000 0.545 138 K N -0.156 120.250 120.400 0.010 0.000 2.057 138 K HA 0.041 4.357 4.320 -0.007 0.000 0.206 138 K C 2.587 179.203 176.600 0.027 0.000 1.050 138 K CA 0.816 57.123 56.287 0.033 0.000 0.935 138 K CB -0.245 32.296 32.500 0.069 0.000 0.715 138 K HN 0.186 nan 8.250 nan 0.000 0.439 139 V N 1.542 121.468 119.914 0.021 0.000 2.287 139 V HA -0.255 3.861 4.120 -0.007 0.000 0.248 139 V C 2.084 178.183 176.094 0.008 0.000 1.053 139 V CA 1.736 64.045 62.300 0.014 0.000 1.027 139 V CB -0.404 31.423 31.823 0.006 0.000 0.646 139 V HN 0.282 nan 8.190 nan 0.000 0.447 140 R N -0.646 119.855 120.500 0.002 0.000 2.275 140 R HA 0.102 4.438 4.340 -0.007 0.000 0.199 140 R C 0.680 176.980 176.300 0.001 0.000 0.989 140 R CA 0.020 56.120 56.100 0.000 0.000 1.016 140 R CB -0.018 30.280 30.300 -0.002 0.000 0.918 140 R HN 0.438 nan 8.270 nan 0.000 0.473 141 R N 1.006 121.508 120.500 0.003 0.000 3.422 141 R HA -0.175 4.161 4.340 -0.007 0.000 0.267 141 R C -0.981 175.315 176.300 -0.007 0.000 1.074 141 R CA 0.837 56.940 56.100 0.005 0.000 0.718 141 R CB -1.642 28.665 30.300 0.011 0.000 1.157 141 R HN 0.358 nan 8.270 nan 0.000 0.440 142 E N -0.094 120.091 120.200 -0.025 0.000 2.317 142 E HA 0.361 4.707 4.350 -0.007 0.000 0.270 142 E C -2.487 174.052 176.600 -0.100 0.000 0.885 142 E CA -2.449 53.919 56.400 -0.054 0.000 0.760 142 E CB 2.587 32.258 29.700 -0.049 0.000 1.227 142 E HN -0.121 nan 8.360 nan 0.000 0.434 143 P HA -0.003 nan 4.420 nan 0.000 0.272 143 P C 0.765 177.884 177.300 -0.302 0.000 1.230 143 P CA -0.132 62.841 63.100 -0.212 0.000 0.788 143 P CB 1.044 32.591 31.700 -0.255 0.000 0.949 144 V N 1.772 121.475 119.914 -0.353 0.000 2.490 144 V HA -0.264 3.852 4.120 -0.007 0.000 0.250 144 V C 2.514 178.544 176.094 -0.107 0.000 1.061 144 V CA 2.576 64.671 62.300 -0.342 0.000 1.064 144 V CB -1.954 29.330 31.823 -0.899 0.000 0.670 144 V HN 0.747 nan 8.190 nan 0.000 0.461 145 H N 0.050 119.224 119.070 0.174 0.000 2.390 145 H HA -0.227 4.325 4.556 -0.007 0.000 0.298 145 H C 2.010 177.330 175.328 -0.013 0.000 1.106 145 H CA 2.014 58.088 56.048 0.043 0.000 1.297 145 H CB -0.666 29.097 29.762 0.002 0.000 1.375 145 H HN 0.448 nan 8.280 nan 0.000 0.509 146 Q N 0.077 119.802 119.800 -0.124 0.000 2.369 146 Q HA 0.079 4.415 4.340 -0.007 0.000 0.206 146 Q C 1.884 177.882 176.000 -0.003 0.000 0.963 146 Q CA 0.917 56.708 55.803 -0.019 0.000 0.894 146 Q CB 0.166 28.857 28.738 -0.078 0.000 0.965 146 Q HN 0.567 nan 8.270 nan 0.000 0.475 147 L N -0.406 120.815 121.223 -0.003 0.000 2.446 147 L HA 0.017 4.353 4.340 -0.007 0.000 0.219 147 L C 1.224 178.131 176.870 0.062 0.000 1.116 147 L CA 0.373 55.263 54.840 0.082 0.000 0.844 147 L CB 0.082 42.268 42.059 0.210 0.000 0.970 147 L HN 0.186 nan 8.230 nan 0.000 0.457 148 L N 0.222 121.423 121.223 -0.037 0.000 2.783 148 L HA 0.332 4.668 4.340 -0.007 0.000 0.236 148 L C 1.078 177.891 176.870 -0.095 0.000 1.225 148 L CA 0.267 55.039 54.840 -0.113 0.000 1.026 148 L CB -0.073 41.857 42.059 -0.216 0.000 1.314 148 L HN 0.404 nan 8.230 nan 0.000 0.489 149 G N -0.660 108.116 108.800 -0.039 0.000 2.179 149 G HA2 -0.075 3.881 3.960 -0.007 0.000 0.220 149 G HA3 -0.075 3.881 3.960 -0.007 0.000 0.220 149 G C 0.559 175.439 174.900 -0.034 0.000 0.990 149 G CA -0.177 44.898 45.100 -0.042 0.000 0.646 149 G HN 0.839 nan 8.290 nan 0.000 0.517 150 G N -0.765 108.034 108.800 -0.002 0.000 2.716 150 G HA2 0.446 4.402 3.960 -0.007 0.000 0.686 150 G HA3 0.446 4.402 3.960 -0.007 0.000 0.686 150 G C 0.415 175.297 174.900 -0.030 0.000 1.337 150 G CA 0.805 45.920 45.100 0.026 0.000 0.829 150 G HN 2.192 nan 8.290 nan 0.000 0.599 151 A N 0.075 122.861 122.820 -0.056 0.000 2.483 151 A HA 0.605 4.921 4.320 -0.007 0.000 0.238 151 A C 1.770 179.281 177.584 -0.121 0.000 1.070 151 A CA 0.926 52.868 52.037 -0.158 0.000 0.770 151 A CB 0.610 19.447 19.000 -0.272 0.000 1.008 151 A HN 2.359 nan 8.150 nan 0.000 0.497 152 V N -0.405 119.430 119.914 -0.131 0.000 3.578 152 V HA 0.335 4.451 4.120 -0.007 0.000 0.290 152 V C 0.481 176.516 176.094 -0.099 0.000 1.376 152 V CA 0.486 62.723 62.300 -0.106 0.000 1.083 152 V CB -1.412 30.347 31.823 -0.107 0.000 0.911 152 V HN 0.941 nan 8.190 nan 0.000 0.433 153 R N -1.501 118.929 120.500 -0.117 0.000 2.707 153 R HA 0.527 4.863 4.340 -0.007 0.000 0.272 153 R C -0.782 175.446 176.300 -0.120 0.000 1.011 153 R CA -0.609 55.427 56.100 -0.105 0.000 0.893 153 R CB 1.220 31.457 30.300 -0.105 0.000 1.233 153 R HN -0.066 nan 8.270 nan 0.000 0.464 154 D N 0.303 120.644 120.400 -0.100 0.000 2.312 154 D HA -0.017 4.619 4.640 -0.007 0.000 0.211 154 D C -0.429 175.804 176.300 -0.113 0.000 0.964 154 D CA 1.337 55.277 54.000 -0.100 0.000 0.877 154 D CB 0.472 41.227 40.800 -0.075 0.000 0.924 154 D HN 0.527 nan 8.370 nan 0.000 0.515 155 E N -0.275 119.854 120.200 -0.119 0.000 2.354 155 E HA 0.251 4.597 4.350 -0.007 0.000 0.283 155 E C -1.169 175.342 176.600 -0.149 0.000 0.938 155 E CA -0.488 55.840 56.400 -0.120 0.000 0.777 155 E CB 1.473 31.114 29.700 -0.097 0.000 1.222 155 E HN -0.124 nan 8.360 nan 0.000 0.423 156 L N 3.497 124.611 121.223 -0.181 0.000 2.350 156 L HA 0.346 4.682 4.340 -0.007 0.000 0.275 156 L C 0.078 176.741 176.870 -0.344 0.000 1.099 156 L CA -0.402 54.246 54.840 -0.320 0.000 0.808 156 L CB 0.982 42.758 42.059 -0.472 0.000 1.149 156 L HN 0.522 nan 8.230 nan 0.000 0.442 157 Q N 1.715 121.283 119.800 -0.386 0.000 2.365 157 Q HA 0.648 4.984 4.340 -0.007 0.000 0.269 157 Q C -1.595 174.224 176.000 -0.301 0.000 1.061 157 Q CA -0.693 54.964 55.803 -0.243 0.000 0.816 157 Q CB 2.177 30.861 28.738 -0.090 0.000 1.325 157 Q HN 0.321 nan 8.270 nan 0.000 0.446 158 F N 1.508 121.525 119.950 0.111 0.000 2.508 158 F HA 0.425 4.948 4.527 -0.006 0.000 0.325 158 F C -0.405 175.632 175.800 0.396 0.000 1.090 158 F CA -1.074 57.086 58.000 0.267 0.000 0.945 158 F CB 1.359 40.537 39.000 0.296 0.000 1.156 158 F HN 0.601 nan 8.300 nan 0.000 0.463 159 Y N 1.040 121.631 120.300 0.484 0.000 2.354 159 Y HA 0.850 5.396 4.550 -0.007 0.000 0.322 159 Y C -0.595 175.450 175.900 0.242 0.000 1.253 159 Y CA -1.538 56.750 58.100 0.314 0.000 1.272 159 Y CB 0.653 39.216 38.460 0.171 0.000 1.255 159 Y HN 0.667 nan 8.280 nan 0.000 0.500 160 A N 1.663 124.480 122.820 -0.006 0.000 2.330 160 A HA 0.656 4.972 4.320 -0.007 0.000 0.327 160 A C -0.749 176.791 177.584 -0.074 0.000 1.155 160 A CA -0.777 51.055 52.037 -0.341 0.000 0.803 160 A CB 0.673 19.120 19.000 -0.922 0.000 1.208 160 A HN 0.804 nan 8.150 nan 0.000 0.477 161 T N 1.376 115.873 114.554 -0.096 0.000 2.772 161 T HA 0.722 5.068 4.350 -0.007 0.000 0.288 161 T C 0.244 174.794 174.700 -0.250 0.000 0.994 161 T CA 0.357 62.449 62.100 -0.014 0.000 0.951 161 T CB 1.135 70.086 68.868 0.137 0.000 0.933 161 T HN 1.637 nan 8.240 nan 0.000 0.447 162 G N 0.932 109.412 108.800 -0.534 0.000 2.313 162 G HA2 0.487 4.443 3.960 -0.007 0.000 0.296 162 G HA3 0.487 4.443 3.960 -0.007 0.000 0.296 162 G C 0.149 174.545 174.900 -0.840 0.000 1.356 162 G CA -0.173 44.077 45.100 -1.418 0.000 0.833 162 G HN 0.613 nan 8.290 nan 0.000 0.552 163 A N -0.647 121.643 122.820 -0.883 0.000 2.238 163 A HA 0.373 4.689 4.320 -0.007 0.000 0.208 163 A C 1.044 178.532 177.584 -0.160 0.000 1.177 163 A CA 0.800 52.681 52.037 -0.260 0.000 0.804 163 A CB -0.089 18.917 19.000 0.010 0.000 0.823 163 A HN 0.287 nan 8.150 nan 0.000 0.482 164 R N -0.185 120.176 120.500 -0.231 0.000 2.651 164 R HA 0.221 4.557 4.340 -0.007 0.000 0.282 164 R C -2.492 173.746 176.300 -0.103 0.000 1.565 164 R CA -1.805 54.217 56.100 -0.130 0.000 1.661 164 R CB 0.443 30.674 30.300 -0.114 0.000 1.189 164 R HN 0.220 nan 8.270 nan 0.000 0.621 165 P HA -0.150 nan 4.420 nan 0.000 0.221 165 P C 0.738 178.013 177.300 -0.042 0.000 1.150 165 P CA 1.042 64.166 63.100 0.039 0.000 0.800 165 P CB 0.337 32.114 31.700 0.130 0.000 0.787 166 D N 0.672 121.012 120.400 -0.099 0.000 2.123 166 D HA -0.175 4.461 4.640 -0.007 0.000 0.196 166 D C 1.998 178.209 176.300 -0.149 0.000 0.992 166 D CA 1.130 55.031 54.000 -0.166 0.000 0.833 166 D CB -1.178 39.555 40.800 -0.113 0.000 0.954 166 D HN 0.221 nan 8.370 nan 0.000 0.455 167 L N 0.285 121.456 121.223 -0.087 0.000 2.109 167 L HA 0.044 4.380 4.340 -0.007 0.000 0.207 167 L C 2.882 179.750 176.870 -0.003 0.000 1.086 167 L CA 0.884 55.694 54.840 -0.049 0.000 0.760 167 L CB -0.516 41.522 42.059 -0.035 0.000 0.910 167 L HN 0.060 nan 8.230 nan 0.000 0.437 168 A N -0.239 122.589 122.820 0.014 0.000 1.940 168 A HA -0.293 4.023 4.320 -0.007 0.000 0.219 168 A C 2.279 180.013 177.584 0.249 0.000 1.176 168 A CA 1.894 54.025 52.037 0.156 0.000 0.631 168 A CB -0.571 18.468 19.000 0.066 0.000 0.814 168 A HN 0.490 nan 8.150 nan 0.000 0.446 169 Q N 0.025 119.776 119.800 -0.081 0.000 2.061 169 Q HA -0.163 4.173 4.340 -0.007 0.000 0.204 169 Q C 0.469 176.391 176.000 -0.130 0.000 0.984 169 Q CA 1.070 56.668 55.803 -0.342 0.000 0.846 169 Q CB -0.111 28.010 28.738 -1.029 0.000 0.902 169 Q HN 0.522 nan 8.270 nan 0.000 0.421 173 F N 1.427 121.423 119.950 0.077 0.000 2.490 173 F HA 0.341 4.864 4.527 -0.007 0.000 0.336 173 F C 2.119 177.981 175.800 0.103 0.000 1.178 173 F CA -0.007 58.060 58.000 0.111 0.000 1.301 173 F CB 0.829 39.932 39.000 0.171 0.000 1.175 173 F HN 0.111 nan 8.300 nan 0.000 0.593 174 I N -0.813 119.803 120.570 0.076 0.000 3.419 174 I HA 0.406 4.572 4.170 -0.007 0.000 0.286 174 I C 0.571 176.147 176.117 -0.901 0.000 1.268 174 I CA 0.515 61.571 61.300 -0.406 0.000 1.414 174 I CB -0.505 37.087 38.000 -0.679 0.000 1.074 174 I HN 0.471 nan 8.210 nan 0.000 0.457 175 G N 0.143 108.570 108.800 -0.621 0.000 2.632 175 G HA2 0.535 4.491 3.960 -0.007 0.000 0.292 175 G HA3 0.535 4.491 3.960 -0.007 0.000 0.292 175 G C -1.363 173.404 174.900 -0.221 0.000 1.465 175 G CA -0.233 44.380 45.100 -0.811 0.000 0.824 175 G HN 0.246 nan 8.290 nan 0.000 0.509 176 G N 0.084 108.777 108.800 -0.178 0.000 2.683 176 G HA2 0.590 4.546 3.960 -0.007 0.000 0.299 176 G HA3 0.590 4.546 3.960 -0.007 0.000 0.299 176 G C -0.513 174.351 174.900 -0.061 0.000 1.432 176 G CA -0.457 44.683 45.100 0.067 0.000 0.978 176 G HN 0.631 nan 8.290 nan 0.000 0.513 180 L N 2.121 123.311 121.223 -0.055 0.000 2.456 180 L HA 0.195 4.531 4.340 -0.007 0.000 0.272 180 L C 1.193 177.895 176.870 -0.280 0.000 1.189 180 L CA 0.764 55.471 54.840 -0.222 0.000 0.846 180 L CB 0.250 42.197 42.059 -0.187 0.000 1.111 180 L HN 0.506 nan 8.230 nan 0.000 0.475 181 H N 1.712 120.724 119.070 -0.097 0.000 2.885 181 H HA 0.308 4.860 4.556 -0.006 0.000 0.260 181 H C -0.706 174.367 175.328 -0.425 0.000 0.985 181 H CA -0.189 55.722 56.048 -0.228 0.000 1.210 181 H CB 0.409 29.975 29.762 -0.328 0.000 1.466 181 H HN 0.475 nan 8.280 nan 0.000 0.493 182 H N -0.254 118.942 119.070 0.210 0.000 2.689 182 H HA 0.439 4.991 4.556 -0.007 0.000 0.346 182 H C 0.122 175.453 175.328 0.005 0.000 1.037 182 H CA -0.546 55.590 56.048 0.147 0.000 1.234 182 H CB 1.854 31.718 29.762 0.171 0.000 1.572 182 H HN 0.334 nan 8.280 nan 0.000 0.524 183 G N 1.526 110.324 108.800 -0.003 0.000 2.705 183 G HA2 0.290 4.246 3.960 -0.007 0.000 0.299 183 G HA3 0.290 4.246 3.960 -0.007 0.000 0.299 183 G C -1.730 172.864 174.900 -0.509 0.000 1.315 183 G CA -1.761 43.165 45.100 -0.289 0.000 1.045 183 G HN 0.217 nan 8.290 nan 0.000 0.517 184 P HA -0.151 nan 4.420 nan 0.000 0.217 184 P C 2.212 179.375 177.300 -0.228 0.000 1.148 184 P CA 2.172 64.871 63.100 -0.668 0.000 0.828 184 P CB 0.151 31.595 31.700 -0.427 0.000 0.783 185 S N -0.738 114.857 115.700 -0.175 0.000 2.453 185 S HA -0.116 4.350 4.470 -0.007 0.000 0.231 185 S C 1.683 176.264 174.600 -0.033 0.000 1.005 185 S CA 0.870 59.016 58.200 -0.091 0.000 0.949 185 S CB -0.985 62.152 63.200 -0.105 0.000 0.774 185 S HN 0.226 nan 8.310 nan 0.000 0.510 186 E N 1.265 121.458 120.200 -0.012 0.000 2.502 186 E HA 0.303 4.649 4.350 -0.007 0.000 0.194 186 E C 1.374 178.002 176.600 0.047 0.000 1.062 186 E CA 0.112 56.536 56.400 0.041 0.000 0.867 186 E CB -0.249 29.516 29.700 0.108 0.000 0.888 186 E HN 0.684 nan 8.360 nan 0.000 0.510 187 G N 1.766 110.603 108.800 0.062 0.000 2.552 187 G HA2 -0.351 3.605 3.960 -0.007 0.000 0.265 187 G HA3 -0.351 3.605 3.960 -0.007 0.000 0.265 187 G C 0.603 175.588 174.900 0.141 0.000 1.234 187 G CA 0.142 45.302 45.100 0.100 0.000 0.944 187 G HN 0.213 nan 8.290 nan 0.000 0.568 188 E N 0.365 120.618 120.200 0.088 0.000 2.106 188 E HA -0.052 4.294 4.350 -0.007 0.000 0.192 188 E C 2.466 179.093 176.600 0.046 0.000 0.984 188 E CA 1.425 57.865 56.400 0.067 0.000 0.806 188 E CB -0.252 29.473 29.700 0.041 0.000 0.750 188 E HN 0.563 nan 8.360 nan 0.000 0.458 189 E N 0.203 120.416 120.200 0.021 0.000 2.106 189 E HA -0.085 4.261 4.350 -0.007 0.000 0.192 189 E C 2.124 178.686 176.600 -0.063 0.000 0.984 189 E CA 0.981 57.370 56.400 -0.018 0.000 0.806 189 E CB -0.425 29.255 29.700 -0.033 0.000 0.750 189 E HN 0.330 nan 8.360 nan 0.000 0.458 190 G N 1.598 110.369 108.800 -0.048 0.000 2.446 190 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.217 190 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.217 190 G C 1.581 176.546 174.900 0.108 0.000 1.168 190 G CA 0.768 45.830 45.100 -0.063 0.000 0.771 190 G HN 0.223 nan 8.290 nan 0.000 0.551 191 L N 0.781 122.112 121.223 0.179 0.000 2.042 191 L HA -0.005 4.331 4.340 -0.007 0.000 0.210 191 L C 2.716 179.634 176.870 0.079 0.000 1.076 191 L CA 1.933 56.850 54.840 0.128 0.000 0.749 191 L CB -0.714 41.364 42.059 0.030 0.000 0.893 191 L HN 0.201 nan 8.230 nan 0.000 0.432 192 K N -0.813 119.620 120.400 0.054 0.000 2.057 192 K HA -0.174 4.142 4.320 -0.007 0.000 0.207 192 K C 2.134 178.770 176.600 0.060 0.000 1.049 192 K CA 1.451 57.770 56.287 0.052 0.000 0.931 192 K CB -0.140 32.378 32.500 0.030 0.000 0.714 192 K HN 0.278 nan 8.250 nan 0.000 0.440 193 K N 0.679 121.095 120.400 0.025 0.000 2.057 193 K HA -0.113 4.203 4.320 -0.007 0.000 0.207 193 K C 1.883 178.606 176.600 0.205 0.000 1.049 193 K CA 1.306 57.624 56.287 0.052 0.000 0.931 193 K CB -0.107 32.298 32.500 -0.158 0.000 0.714 193 K HN 0.098 nan 8.250 nan 0.000 0.440 194 N N 1.058 119.913 118.700 0.258 0.000 2.094 194 N HA -0.170 4.566 4.740 -0.007 0.000 0.191 194 N C 1.790 177.461 175.510 0.269 0.000 1.023 194 N CA 1.245 54.440 53.050 0.242 0.000 0.857 194 N CB -0.231 38.325 38.487 0.114 0.000 1.013 194 N HN 0.151 nan 8.380 nan 0.000 0.426 195 L N 0.632 121.973 121.223 0.197 0.000 2.209 195 L HA 0.003 4.339 4.340 -0.007 0.000 0.207 195 L C 2.115 178.998 176.870 0.020 0.000 1.094 195 L CA 0.601 55.548 54.840 0.179 0.000 0.790 195 L CB -0.218 41.966 42.059 0.209 0.000 0.932 195 L HN 0.099 nan 8.230 nan 0.000 0.447 196 E N 0.273 120.500 120.200 0.045 0.000 2.051 196 E HA -0.283 4.063 4.350 -0.007 0.000 0.192 196 E C 2.050 178.641 176.600 -0.014 0.000 0.991 196 E CA 1.380 57.776 56.400 -0.008 0.000 0.799 196 E CB 0.043 29.761 29.700 0.030 0.000 0.748 196 E HN 0.371 nan 8.360 nan 0.000 0.449 197 E N 0.189 120.441 120.200 0.086 0.000 2.070 197 E HA -0.245 4.101 4.350 -0.007 0.000 0.197 197 E C 2.066 178.695 176.600 0.049 0.000 1.004 197 E CA 1.048 57.521 56.400 0.121 0.000 0.805 197 E CB -0.036 29.826 29.700 0.269 0.000 0.744 197 E HN 0.111 nan 8.360 nan 0.000 0.451 198 L N 0.528 121.778 121.223 0.046 0.000 2.056 198 L HA -0.081 4.255 4.340 -0.007 0.000 0.207 198 L C 2.188 178.850 176.870 -0.347 0.000 1.078 198 L CA 2.169 56.919 54.840 -0.151 0.000 0.749 198 L CB -0.754 41.244 42.059 -0.102 0.000 0.901 198 L HN 0.132 nan 8.230 nan 0.000 0.433 199 A N -1.101 121.348 122.820 -0.619 0.000 1.892 199 A HA -0.136 4.180 4.320 -0.007 0.000 0.218 199 A C 1.559 178.985 177.584 -0.262 0.000 1.188 199 A CA 1.848 53.444 52.037 -0.736 0.000 0.631 199 A CB -1.417 17.167 19.000 -0.693 0.000 0.822 199 A HN 0.534 nan 8.150 nan 0.000 0.447 203 E N 1.138 121.338 120.200 -0.001 0.000 2.058 203 E HA -0.186 4.160 4.350 -0.007 0.000 0.194 203 E C 1.328 177.919 176.600 -0.015 0.000 0.997 203 E CA 1.546 57.947 56.400 0.003 0.000 0.801 203 E CB 0.062 29.760 29.700 -0.003 0.000 0.746 203 E HN 0.287 nan 8.360 nan 0.000 0.450 204 R N -0.050 120.429 120.500 -0.035 0.000 2.075 204 R HA -0.115 4.221 4.340 -0.007 0.000 0.232 204 R C 2.499 178.748 176.300 -0.086 0.000 1.126 204 R CA 1.554 57.619 56.100 -0.058 0.000 0.963 204 R CB -0.176 30.084 30.300 -0.068 0.000 0.858 204 R HN 0.274 nan 8.270 nan 0.000 0.435 205 V N -3.267 116.596 119.914 -0.084 0.000 3.354 205 V HA 0.386 4.502 4.120 -0.007 0.000 0.258 205 V C 0.936 176.997 176.094 -0.056 0.000 1.159 205 V CA 0.490 62.703 62.300 -0.145 0.000 1.125 205 V CB -0.467 31.256 31.823 -0.167 0.000 0.774 205 V HN 0.432 nan 8.190 nan 0.000 0.464 206 G N 1.136 109.935 108.800 -0.002 0.000 2.728 206 G HA2 -0.127 3.829 3.960 -0.007 0.000 0.294 206 G HA3 -0.127 3.829 3.960 -0.007 0.000 0.294 206 G C -1.441 173.502 174.900 0.072 0.000 1.342 206 G CA -0.088 45.029 45.100 0.028 0.000 0.866 206 G HN 0.346 nan 8.290 nan 0.000 0.534 207 P HA 0.134 nan 4.420 nan 0.000 0.227 207 P C 0.582 177.943 177.300 0.101 0.000 1.161 207 P CA 1.556 64.703 63.100 0.078 0.000 0.788 207 P CB 0.254 31.988 31.700 0.056 0.000 0.822 208 D N -1.070 119.402 120.400 0.120 0.000 2.431 208 D HA 0.041 4.677 4.640 -0.007 0.000 0.235 208 D C 0.542 176.951 176.300 0.181 0.000 0.980 208 D CA -0.161 53.917 54.000 0.131 0.000 0.912 208 D CB -0.780 40.076 40.800 0.093 0.000 1.056 208 D HN 0.047 nan 8.370 nan 0.000 0.494 209 F N 2.258 122.213 119.950 0.009 0.000 2.623 209 F HA -0.068 4.456 4.527 -0.006 0.000 0.386 209 F C 0.063 175.917 175.800 0.089 0.000 1.068 209 F CA -0.629 57.357 58.000 -0.025 0.000 1.265 209 F CB 0.335 39.310 39.000 -0.042 0.000 1.026 209 F HN -0.107 nan 8.300 nan 0.000 0.568 210 W N 8.246 129.141 121.300 -0.674 0.000 2.251 210 W HA 0.371 5.026 4.660 -0.007 0.000 0.327 210 W C -0.419 175.759 176.519 -0.569 0.000 1.361 210 W CA -0.817 56.179 57.345 -0.583 0.000 1.234 210 W CB -0.342 28.715 29.460 -0.673 0.000 1.212 210 W HN 0.354 nan 8.180 nan 0.000 0.557 214 D N 2.598 123.259 120.400 0.435 0.000 2.344 214 D HA 0.391 5.028 4.640 -0.007 0.000 0.239 214 D C -0.140 176.367 176.300 0.345 0.000 1.064 214 D CA -0.320 53.922 54.000 0.404 0.000 0.829 214 D CB 1.660 42.710 40.800 0.417 0.000 1.129 214 D HN 0.576 nan 8.370 nan 0.000 0.506 215 C N 3.517 123.012 119.300 0.324 0.000 3.038 215 C HA 0.231 4.687 4.460 -0.007 0.000 0.279 215 C C 0.624 175.810 174.990 0.326 0.000 1.276 215 C CA -0.787 58.380 59.018 0.248 0.000 1.697 215 C CB -2.074 25.778 27.740 0.185 0.000 2.032 215 C HN 0.833 nan 8.230 nan 0.000 0.636 219 L N 2.219 123.417 121.223 -0.042 0.000 2.347 219 L HA 0.801 5.137 4.340 -0.007 0.000 0.268 219 L C -0.219 176.618 176.870 -0.056 0.000 1.019 219 L CA -0.980 53.831 54.840 -0.048 0.000 0.806 219 L CB 0.706 42.810 42.059 0.075 0.000 1.339 219 L HN 0.331 nan 8.230 nan 0.000 0.463 220 D N -1.047 119.343 120.400 -0.017 0.000 2.449 220 D HA 0.308 4.944 4.640 -0.007 0.000 0.250 220 D C 0.577 176.890 176.300 0.021 0.000 1.050 220 D CA -0.803 53.188 54.000 -0.015 0.000 1.024 220 D CB 1.210 42.001 40.800 -0.014 0.000 1.218 220 D HN 0.264 nan 8.370 nan 0.000 0.566 221 L N 0.607 121.827 121.223 -0.005 0.000 1.990 221 L HA -0.175 4.162 4.340 -0.007 0.000 0.213 221 L C 1.640 178.531 176.870 0.034 0.000 1.072 221 L CA 2.010 56.850 54.840 -0.000 0.000 0.755 221 L CB -1.033 41.024 42.059 -0.003 0.000 0.889 221 L HN 0.696 nan 8.230 nan 0.000 0.432 222 N N -1.596 117.132 118.700 0.047 0.000 2.142 222 N HA -0.283 4.453 4.740 -0.007 0.000 0.186 222 N C 2.146 177.699 175.510 0.072 0.000 1.023 222 N CA 1.607 54.687 53.050 0.050 0.000 0.852 222 N CB -0.290 38.224 38.487 0.045 0.000 0.998 222 N HN 0.561 nan 8.380 nan 0.000 0.424 223 Y N 1.457 121.754 120.300 -0.005 0.000 2.145 223 Y HA -0.117 4.429 4.550 -0.007 0.000 0.286 223 Y C 2.494 178.399 175.900 0.008 0.000 1.145 223 Y CA 1.969 60.070 58.100 0.002 0.000 1.148 223 Y CB -0.474 37.983 38.460 -0.004 0.000 0.981 223 Y HN 0.163 nan 8.280 nan 0.000 0.507 224 A N -0.783 122.141 122.820 0.175 0.000 1.908 224 A HA -0.204 4.112 4.320 -0.007 0.000 0.218 224 A C 2.206 179.809 177.584 0.032 0.000 1.181 224 A CA 2.301 54.400 52.037 0.103 0.000 0.627 224 A CB -1.325 17.724 19.000 0.080 0.000 0.818 224 A HN 0.506 nan 8.150 nan 0.000 0.445 225 T N -0.325 114.240 114.554 0.018 0.000 2.708 225 T HA -0.150 4.196 4.350 -0.007 0.000 0.266 225 T C 2.083 176.769 174.700 -0.023 0.000 1.037 225 T CA 1.648 63.753 62.100 0.009 0.000 1.146 225 T CB -0.234 68.642 68.868 0.013 0.000 0.865 225 T HN 0.528 nan 8.240 nan 0.000 0.435 226 R N 0.186 120.642 120.500 -0.073 0.000 2.075 226 R HA 0.037 4.373 4.340 -0.007 0.000 0.232 226 R C 2.414 178.625 176.300 -0.147 0.000 1.126 226 R CA 0.829 56.859 56.100 -0.115 0.000 0.963 226 R CB -0.588 29.618 30.300 -0.157 0.000 0.858 226 R HN 0.223 nan 8.270 nan 0.000 0.435 227 L N 0.980 122.062 121.223 -0.235 0.000 1.970 227 L HA -0.170 4.166 4.340 -0.007 0.000 0.212 227 L C 2.313 179.196 176.870 0.022 0.000 1.071 227 L CA 2.173 56.923 54.840 -0.149 0.000 0.751 227 L CB -0.769 41.194 42.059 -0.159 0.000 0.889 227 L HN 0.150 nan 8.230 nan 0.000 0.432 228 A N -0.522 122.326 122.820 0.047 0.000 1.917 228 A HA -0.303 4.013 4.320 -0.007 0.000 0.219 228 A C 2.555 180.177 177.584 0.063 0.000 1.182 228 A CA 2.135 54.224 52.037 0.088 0.000 0.633 228 A CB -0.753 18.298 19.000 0.085 0.000 0.819 228 A HN 0.549 nan 8.150 nan 0.000 0.448 229 R N -0.814 119.703 120.500 0.028 0.000 2.081 229 R HA -0.108 4.228 4.340 -0.007 0.000 0.235 229 R C 2.295 178.605 176.300 0.016 0.000 1.131 229 R CA 1.510 57.619 56.100 0.014 0.000 0.960 229 R CB -0.669 29.629 30.300 -0.002 0.000 0.856 229 R HN 0.477 nan 8.270 nan 0.000 0.436 230 G N -0.333 108.484 108.800 0.028 0.000 2.432 230 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.219 230 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.219 230 G C 1.370 176.340 174.900 0.118 0.000 1.135 230 G CA 0.670 45.805 45.100 0.060 0.000 0.767 230 G HN 0.468 nan 8.290 nan 0.000 0.550 231 A N 0.190 123.106 122.820 0.162 0.000 2.119 231 A HA 0.205 4.521 4.320 -0.007 0.000 0.216 231 A C 2.184 179.842 177.584 0.122 0.000 1.152 231 A CA 1.195 53.377 52.037 0.241 0.000 0.708 231 A CB -0.341 18.822 19.000 0.271 0.000 0.805 231 A HN 0.348 nan 8.150 nan 0.000 0.460 232 R N 0.172 120.695 120.500 0.038 0.000 2.096 232 R HA -0.211 4.125 4.340 -0.007 0.000 0.240 232 R C 2.027 178.274 176.300 -0.088 0.000 1.139 232 R CA 1.885 57.976 56.100 -0.014 0.000 0.952 232 R CB -0.303 29.985 30.300 -0.020 0.000 0.854 232 R HN 0.668 nan 8.270 nan 0.000 0.436 233 E N -0.635 119.435 120.200 -0.216 0.000 2.171 233 E HA -0.215 4.131 4.350 -0.007 0.000 0.197 233 E C 0.472 176.772 176.600 -0.500 0.000 0.997 233 E CA 1.322 57.459 56.400 -0.439 0.000 0.810 233 E CB 0.058 29.320 29.700 -0.729 0.000 0.738 233 E HN 0.502 nan 8.360 nan 0.000 0.467 234 Y N -1.024 119.285 120.300 0.015 0.000 2.607 234 Y HA 0.327 4.873 4.550 -0.007 0.000 0.266 234 Y C 1.022 176.915 175.900 -0.010 0.000 1.178 234 Y CA 0.134 58.238 58.100 0.005 0.000 1.226 234 Y CB 0.830 39.294 38.460 0.006 0.000 1.144 234 Y HN 0.027 nan 8.280 nan 0.000 0.528 235 G N 1.416 110.252 108.800 0.060 0.000 2.338 235 G HA2 -0.331 3.625 3.960 -0.007 0.000 0.296 235 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.296 235 G C -0.132 174.770 174.900 0.003 0.000 1.040 235 G CA -0.043 45.073 45.100 0.026 0.000 1.004 235 G HN 0.364 nan 8.290 nan 0.000 0.509 236 L N -0.356 120.873 121.223 0.010 0.000 2.513 236 L HA 0.355 4.691 4.340 -0.007 0.000 0.272 236 L C 1.733 178.555 176.870 -0.080 0.000 1.187 236 L CA 0.992 55.800 54.840 -0.055 0.000 0.895 236 L CB 0.546 42.602 42.059 -0.004 0.000 1.147 236 L HN 0.307 nan 8.230 nan 0.000 0.483 237 K N 4.339 124.623 120.400 -0.192 0.000 2.031 237 K HA -0.030 4.286 4.320 -0.007 0.000 0.205 237 K C -0.476 176.114 176.600 -0.015 0.000 1.049 237 K CA 1.268 57.421 56.287 -0.222 0.000 0.939 237 K CB 0.129 32.326 32.500 -0.505 0.000 0.717 237 K HN 0.748 nan 8.250 nan 0.000 0.438 238 W N -0.254 120.976 121.300 -0.118 0.000 3.167 238 W HA 0.455 5.111 4.660 -0.006 0.000 0.324 238 W C -1.715 174.834 176.519 0.050 0.000 1.230 238 W CA -1.354 55.966 57.345 -0.042 0.000 1.184 238 W CB 0.285 29.706 29.460 -0.065 0.000 1.414 238 W HN -0.164 nan 8.180 nan 0.000 0.551 239 I N 2.958 123.799 120.570 0.452 0.000 2.339 239 I HA 0.356 4.522 4.170 -0.007 0.000 0.290 239 I C -0.595 175.805 176.117 0.472 0.000 0.994 239 I CA -0.586 60.969 61.300 0.424 0.000 1.191 239 I CB 1.166 39.348 38.000 0.303 0.000 1.343 239 I HN 0.729 nan 8.210 nan 0.000 0.458 240 E N 7.296 127.808 120.200 0.521 0.000 2.151 240 E HA 0.184 4.531 4.350 -0.007 0.000 0.275 240 E C -0.415 176.397 176.600 0.354 0.000 0.936 240 E CA -0.374 56.295 56.400 0.448 0.000 0.777 240 E CB 0.891 30.951 29.700 0.600 0.000 1.108 240 E HN 0.652 nan 8.360 nan 0.000 0.401 241 E N 2.456 122.843 120.200 0.311 0.000 2.252 241 E HA -0.304 4.042 4.350 -0.007 0.000 0.218 241 E C 0.260 177.029 176.600 0.282 0.000 1.253 241 E CA 0.311 56.899 56.400 0.313 0.000 0.705 241 E CB -1.009 28.830 29.700 0.232 0.000 1.172 241 E HN 0.678 nan 8.360 nan 0.000 0.369 242 A N 0.321 123.304 122.820 0.273 0.000 1.969 242 A HA 0.041 4.357 4.320 -0.007 0.000 0.218 242 A C 1.074 178.645 177.584 -0.022 0.000 1.169 242 A CA 0.880 52.986 52.037 0.115 0.000 0.635 242 A CB 0.284 19.332 19.000 0.081 0.000 0.810 242 A HN 0.294 nan 8.150 nan 0.000 0.445 243 L N -1.149 119.981 121.223 -0.156 0.000 2.323 243 L HA 0.417 4.753 4.340 -0.007 0.000 0.265 243 L C -2.683 174.117 176.870 -0.116 0.000 1.012 243 L CA -2.607 52.051 54.840 -0.302 0.000 0.820 243 L CB 1.798 43.394 42.059 -0.772 0.000 1.334 243 L HN -0.126 nan 8.230 nan 0.000 0.427 244 P HA 0.043 nan 4.420 nan 0.000 0.266 244 P C -2.061 175.203 177.300 -0.061 0.000 1.195 244 P CA -0.871 62.162 63.100 -0.112 0.000 0.768 244 P CB 0.079 31.705 31.700 -0.123 0.000 0.838 245 P HA -0.132 nan 4.420 nan 0.000 0.223 245 P C 0.530 177.602 177.300 -0.379 0.000 1.151 245 P CA 1.317 64.334 63.100 -0.138 0.000 0.787 245 P CB 0.213 31.838 31.700 -0.125 0.000 0.788 246 D N -0.113 120.116 120.400 -0.286 0.000 2.347 246 D HA -0.081 4.555 4.640 -0.007 0.000 0.215 246 D C 0.278 176.389 176.300 -0.315 0.000 0.976 246 D CA 0.759 54.565 54.000 -0.324 0.000 0.884 246 D CB -0.089 40.678 40.800 -0.054 0.000 0.915 246 D HN 0.146 nan 8.370 nan 0.000 0.526 247 D N -0.031 120.250 120.400 -0.199 0.000 2.631 247 D HA -0.014 4.622 4.640 -0.007 0.000 0.227 247 D C 0.750 177.033 176.300 -0.029 0.000 1.146 247 D CA -0.296 53.727 54.000 0.038 0.000 1.009 247 D CB -0.336 40.472 40.800 0.013 0.000 1.057 247 D HN 0.049 nan 8.370 nan 0.000 0.509 248 Y N 0.493 120.687 120.300 -0.176 0.000 2.181 248 Y HA -0.147 4.399 4.550 -0.006 0.000 0.288 248 Y C 2.121 177.900 175.900 -0.203 0.000 1.146 248 Y CA 0.969 58.873 58.100 -0.327 0.000 1.164 248 Y CB -0.377 37.628 38.460 -0.758 0.000 0.982 248 Y HN 0.466 nan 8.280 nan 0.000 0.515 249 W N -0.217 121.208 121.300 0.209 0.000 2.338 249 W HA -0.145 4.511 4.660 -0.006 0.000 0.304 249 W C 2.451 179.015 176.519 0.075 0.000 1.212 249 W CA 1.134 58.550 57.345 0.118 0.000 1.264 249 W CB -1.388 28.120 29.460 0.079 0.000 1.142 249 W HN 0.196 nan 8.180 nan 0.000 0.512 250 G N -0.107 108.865 108.800 0.288 0.000 2.421 250 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.216 250 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.216 250 G C 1.298 176.212 174.900 0.024 0.000 1.171 250 G CA 0.985 46.138 45.100 0.089 0.000 0.775 250 G HN 0.226 nan 8.290 nan 0.000 0.543 251 Y N 1.224 121.552 120.300 0.047 0.000 2.165 251 Y HA -0.085 4.461 4.550 -0.006 0.000 0.286 251 Y C 3.201 179.122 175.900 0.035 0.000 1.155 251 Y CA 1.023 59.137 58.100 0.023 0.000 1.164 251 Y CB -0.060 38.391 38.460 -0.015 0.000 0.978 251 Y HN 0.285 nan 8.280 nan 0.000 0.513 252 A N 0.050 122.991 122.820 0.201 0.000 1.930 252 A HA -0.202 4.114 4.320 -0.007 0.000 0.217 252 A C 1.993 179.644 177.584 0.112 0.000 1.175 252 A CA 1.794 53.910 52.037 0.133 0.000 0.627 252 A CB -0.547 18.518 19.000 0.108 0.000 0.815 252 A HN 0.519 nan 8.150 nan 0.000 0.443 253 E N -0.757 119.511 120.200 0.113 0.000 2.077 253 E HA -0.180 4.166 4.350 -0.007 0.000 0.193 253 E C 1.937 178.579 176.600 0.069 0.000 0.989 253 E CA 1.193 57.644 56.400 0.085 0.000 0.800 253 E CB -0.252 29.496 29.700 0.080 0.000 0.746 253 E HN 0.492 nan 8.360 nan 0.000 0.452 254 L N 1.318 122.582 121.223 0.067 0.000 2.046 254 L HA -0.154 4.182 4.340 -0.007 0.000 0.208 254 L C 2.337 179.254 176.870 0.080 0.000 1.077 254 L CA 1.701 56.578 54.840 0.061 0.000 0.747 254 L CB -0.267 41.817 42.059 0.042 0.000 0.896 254 L HN -0.087 nan 8.230 nan 0.000 0.432 255 R N -0.848 119.711 120.500 0.099 0.000 2.096 255 R HA -0.121 4.215 4.340 -0.007 0.000 0.235 255 R C 2.425 178.762 176.300 0.063 0.000 1.127 255 R CA 1.317 57.469 56.100 0.086 0.000 0.968 255 R CB -0.114 30.238 30.300 0.086 0.000 0.861 255 R HN 0.354 nan 8.270 nan 0.000 0.440 256 R N -0.170 120.366 120.500 0.060 0.000 2.105 256 R HA -0.103 4.233 4.340 -0.007 0.000 0.239 256 R C 1.700 178.026 176.300 0.042 0.000 1.135 256 R CA 1.843 57.972 56.100 0.048 0.000 0.967 256 R CB -0.380 29.950 30.300 0.049 0.000 0.861 256 R HN 0.461 nan 8.270 nan 0.000 0.442 257 N N 0.237 118.964 118.700 0.045 0.000 2.463 257 N HA 0.041 4.777 4.740 -0.007 0.000 0.181 257 N C 0.064 175.597 175.510 0.038 0.000 1.078 257 N CA -0.286 52.786 53.050 0.038 0.000 0.902 257 N CB 0.270 38.778 38.487 0.036 0.000 0.970 257 N HN 0.144 nan 8.380 nan 0.000 0.451 258 A N 2.141 124.989 122.820 0.047 0.000 2.445 258 A HA 0.254 4.570 4.320 -0.007 0.000 0.242 258 A C -2.115 175.493 177.584 0.040 0.000 1.075 258 A CA -0.919 51.149 52.037 0.052 0.000 0.777 258 A CB -0.089 18.950 19.000 0.065 0.000 1.013 258 A HN 0.001 nan 8.150 nan 0.000 0.493 259 P HA 0.121 nan 4.420 nan 0.000 0.265 259 P C 0.167 177.482 177.300 0.025 0.000 1.193 259 P CA 0.257 63.372 63.100 0.026 0.000 0.765 259 P CB 0.414 32.129 31.700 0.025 0.000 0.823 260 T N 2.288 116.853 114.554 0.018 0.000 2.853 260 T HA 0.455 4.801 4.350 -0.007 0.000 0.298 260 T C 0.508 175.215 174.700 0.012 0.000 0.978 260 T CA 0.980 63.089 62.100 0.016 0.000 1.152 260 T CB -0.962 67.913 68.868 0.012 0.000 0.914 260 T HN 0.803 nan 8.240 nan 0.000 0.539 265 T N 0.636 115.163 114.554 -0.044 0.000 2.908 265 T HA 0.932 5.278 4.350 -0.007 0.000 0.290 265 T C -0.542 174.089 174.700 -0.115 0.000 1.034 265 T CA -0.327 61.654 62.100 -0.198 0.000 1.010 265 T CB 2.451 71.008 68.868 -0.520 0.000 1.068 265 T HN 0.945 nan 8.240 nan 0.000 0.481 266 T N -0.832 113.605 114.554 -0.196 0.000 2.665 266 T HA 0.661 5.007 4.350 -0.007 0.000 0.303 266 T C 0.419 175.060 174.700 -0.099 0.000 1.334 266 T CA 0.498 62.475 62.100 -0.205 0.000 1.011 266 T CB 0.896 69.392 68.868 -0.621 0.000 1.573 266 T HN 1.993 nan 8.240 nan 0.000 0.492 267 G N 0.951 109.713 108.800 -0.063 0.000 2.227 267 G HA2 -0.148 3.808 3.960 -0.007 0.000 0.168 267 G HA3 -0.148 3.808 3.960 -0.007 0.000 0.168 267 G C 0.630 175.619 174.900 0.149 0.000 1.006 267 G CA 1.092 46.235 45.100 0.072 0.000 0.684 267 G HN 0.954 nan 8.290 nan 0.000 0.489 268 E N -0.007 120.201 120.200 0.013 0.000 2.153 268 E HA -0.095 4.251 4.350 -0.007 0.000 0.194 268 E C 1.341 177.896 176.600 -0.075 0.000 0.988 268 E CA 1.308 57.654 56.400 -0.091 0.000 0.811 268 E CB -0.321 29.190 29.700 -0.315 0.000 0.746 268 E HN 0.669 nan 8.360 nan 0.000 0.466 269 H N -0.249 118.886 119.070 0.108 0.000 2.524 269 H HA 0.325 4.877 4.556 -0.006 0.000 0.299 269 H C -0.716 174.601 175.328 -0.017 0.000 1.074 269 H CA -0.354 55.722 56.048 0.047 0.000 1.115 269 H CB 0.450 30.144 29.762 -0.114 0.000 1.522 269 H HN 0.109 nan 8.280 nan 0.000 0.543 270 E N 1.212 121.440 120.200 0.047 0.000 2.221 270 E HA 0.726 5.072 4.350 -0.007 0.000 0.268 270 E C -1.063 175.542 176.600 0.008 0.000 0.933 270 E CA -1.087 55.211 56.400 -0.171 0.000 0.809 270 E CB 1.309 30.607 29.700 -0.669 0.000 1.190 270 E HN 0.268 nan 8.360 nan 0.000 0.406 271 A N 2.088 124.909 122.820 0.001 0.000 2.498 271 A HA 0.838 5.154 4.320 -0.007 0.000 0.298 271 A C -0.558 177.170 177.584 0.239 0.000 1.075 271 A CA -0.043 52.135 52.037 0.235 0.000 0.714 271 A CB 0.813 19.952 19.000 0.233 0.000 1.299 271 A HN 1.481 nan 8.150 nan 0.000 0.407 272 T N -1.346 113.389 114.554 0.302 0.000 0.541 272 T HA -0.222 4.124 4.350 -0.007 0.000 0.774 272 T C 0.901 175.638 174.700 0.061 0.000 0.992 272 T CA 1.255 63.445 62.100 0.149 0.000 4.077 272 T CB -0.693 68.323 68.868 0.246 0.000 2.303 272 T HN 2.183 nan 8.240 nan 0.000 0.398 273 R N 0.773 121.051 120.500 -0.370 0.000 2.105 273 R HA -0.111 4.225 4.340 -0.007 0.000 0.239 273 R C 1.981 178.076 176.300 -0.341 0.000 1.135 273 R CA 1.901 57.715 56.100 -0.476 0.000 0.967 273 R CB -0.544 29.246 30.300 -0.851 0.000 0.861 273 R HN 0.806 nan 8.270 nan 0.000 0.442 274 W N 0.903 122.212 121.300 0.016 0.000 2.476 274 W HA 0.164 4.820 4.660 -0.006 0.000 0.281 274 W C 2.360 178.836 176.519 -0.072 0.000 1.230 274 W CA 0.696 58.029 57.345 -0.020 0.000 1.287 274 W CB -0.804 28.653 29.460 -0.005 0.000 1.108 274 W HN 0.364 nan 8.180 nan 0.000 0.567 275 G N 0.524 109.399 108.800 0.125 0.000 2.421 275 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.216 275 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.216 275 G C 1.287 176.029 174.900 -0.263 0.000 1.171 275 G CA 0.663 45.706 45.100 -0.095 0.000 0.775 275 G HN 0.116 nan 8.290 nan 0.000 0.543 276 F N 0.818 120.739 119.950 -0.048 0.000 2.325 276 F HA 0.230 4.753 4.527 -0.006 0.000 0.299 276 F C 1.881 177.586 175.800 -0.158 0.000 1.090 276 F CA 0.219 58.156 58.000 -0.106 0.000 1.392 276 F CB -0.116 38.807 39.000 -0.129 0.000 1.053 276 F HN -0.038 nan 8.300 nan 0.000 0.521 280 L N 0.725 121.820 121.223 -0.213 0.000 2.044 280 L HA -0.008 4.328 4.340 -0.007 0.000 0.205 280 L C 1.263 177.948 176.870 -0.309 0.000 1.075 280 L CA 1.118 55.742 54.840 -0.361 0.000 0.747 280 L CB -0.116 41.493 42.059 -0.749 0.000 0.903 280 L HN 0.208 nan 8.230 nan 0.000 0.435 284 C N 0.433 119.730 119.300 -0.005 0.000 2.464 284 C HA 0.379 4.835 4.460 -0.007 0.000 0.278 284 C C 1.501 176.492 174.990 0.001 0.000 1.375 284 C CA 0.819 59.853 59.018 0.028 0.000 1.761 284 C CB -1.403 26.326 27.740 -0.018 0.000 1.944 284 C HN 0.932 nan 8.230 nan 0.000 0.509 285 C N -2.177 117.094 119.300 -0.048 0.000 3.285 285 C HA 0.459 4.915 4.460 -0.007 0.000 0.325 285 C C 0.151 175.098 174.990 -0.072 0.000 1.304 285 C CA -0.724 58.250 59.018 -0.074 0.000 1.319 285 C CB 0.600 28.242 27.740 -0.163 0.000 1.640 285 C HN 0.324 nan 8.230 nan 0.000 0.477 286 D N 0.458 120.807 120.400 -0.085 0.000 2.277 286 D HA 0.205 4.841 4.640 -0.007 0.000 0.209 286 D C 0.284 176.500 176.300 -0.140 0.000 0.970 286 D CA 1.258 55.205 54.000 -0.089 0.000 0.874 286 D CB 0.580 41.336 40.800 -0.074 0.000 0.982 286 D HN 0.630 nan 8.370 nan 0.000 0.504 287 I N 1.929 122.372 120.570 -0.210 0.000 2.498 287 I HA 0.290 4.456 4.170 -0.007 0.000 0.290 287 I C -0.186 175.805 176.117 -0.210 0.000 1.032 287 I CA -1.113 60.032 61.300 -0.258 0.000 1.073 287 I CB 2.521 40.255 38.000 -0.444 0.000 1.251 287 I HN -0.192 nan 8.210 nan 0.000 0.426 288 I N 2.542 123.018 120.570 -0.157 0.000 2.385 288 I HA 0.458 4.624 4.170 -0.007 0.000 0.294 288 I C -0.458 175.596 176.117 -0.105 0.000 0.988 288 I CA -0.235 61.012 61.300 -0.088 0.000 1.265 288 I CB 1.061 39.038 38.000 -0.038 0.000 1.388 288 I HN 0.635 nan 8.210 nan 0.000 0.480 289 Q N 5.723 125.510 119.800 -0.022 0.000 2.656 289 Q HA 0.377 4.713 4.340 -0.007 0.000 0.389 289 Q C -2.520 173.502 176.000 0.036 0.000 0.883 289 Q CA -1.767 54.036 55.803 -0.001 0.000 1.056 289 Q CB 0.893 29.655 28.738 0.040 0.000 1.391 289 Q HN 0.543 nan 8.270 nan 0.000 0.399 290 P HA -0.013 nan 4.420 nan 0.000 0.275 290 P C -0.519 176.752 177.300 -0.049 0.000 1.228 290 P CA -0.126 62.975 63.100 0.001 0.000 0.786 290 P CB 1.030 32.565 31.700 -0.276 0.000 0.927 291 D N 1.561 121.930 120.400 -0.053 0.000 2.277 291 D HA 0.044 4.680 4.640 -0.007 0.000 0.249 291 D C 1.323 177.536 176.300 -0.146 0.000 1.134 291 D CA -0.320 53.559 54.000 -0.201 0.000 0.863 291 D CB 1.270 41.642 40.800 -0.714 0.000 1.143 291 D HN -0.035 nan 8.370 nan 0.000 0.458 292 V N 3.869 123.680 119.914 -0.171 0.000 2.469 292 V HA -0.135 3.981 4.120 -0.007 0.000 0.251 292 V C 2.217 178.261 176.094 -0.083 0.000 1.064 292 V CA 1.964 64.164 62.300 -0.168 0.000 1.066 292 V CB -0.542 31.172 31.823 -0.182 0.000 0.667 292 V HN 0.717 nan 8.190 nan 0.000 0.461 293 G N -2.184 106.563 108.800 -0.089 0.000 2.985 293 G HA2 -0.057 3.899 3.960 -0.007 0.000 0.209 293 G HA3 -0.057 3.899 3.960 -0.007 0.000 0.209 293 G C 0.888 175.994 174.900 0.343 0.000 1.165 293 G CA 0.038 45.159 45.100 0.035 0.000 0.776 293 G HN 0.581 nan 8.290 nan 0.000 0.541 294 W N -0.907 120.454 121.300 0.100 0.000 2.773 294 W HA 0.221 4.877 4.660 -0.006 0.000 0.297 294 W C 2.005 178.598 176.519 0.124 0.000 1.050 294 W CA -0.563 56.850 57.345 0.114 0.000 1.467 294 W CB -1.150 28.386 29.460 0.127 0.000 0.977 294 W HN 0.264 nan 8.180 nan 0.000 0.573 295 C N -0.778 118.700 119.300 0.296 0.000 2.634 295 C HA 0.685 5.141 4.460 -0.007 0.000 0.268 295 C C 1.825 176.964 174.990 0.249 0.000 1.322 295 C CA 0.892 60.071 59.018 0.268 0.000 1.737 295 C CB -0.371 27.474 27.740 0.175 0.000 1.976 295 C HN 0.450 nan 8.230 nan 0.000 0.547 296 G N -0.725 108.227 108.800 0.255 0.000 2.559 296 G HA2 0.451 4.407 3.960 -0.007 0.000 0.202 296 G HA3 0.451 4.407 3.960 -0.007 0.000 0.202 296 G C 0.682 175.817 174.900 0.391 0.000 0.992 296 G CA 0.411 45.754 45.100 0.406 0.000 0.764 296 G HN 2.177 nan 8.290 nan 0.000 0.525 297 G N -1.506 107.395 108.800 0.168 0.000 2.685 297 G HA2 0.100 4.056 3.960 -0.007 0.000 0.387 297 G HA3 0.100 4.056 3.960 -0.007 0.000 0.387 297 G C 0.863 175.737 174.900 -0.043 0.000 1.324 297 G CA 0.022 45.192 45.100 0.116 0.000 0.878 297 G HN 1.146 nan 8.290 nan 0.000 0.527 298 V N 0.695 120.584 119.914 -0.042 0.000 2.343 298 V HA -0.192 3.924 4.120 -0.007 0.000 0.247 298 V C 3.201 179.191 176.094 -0.173 0.000 1.051 298 V CA 3.369 65.516 62.300 -0.255 0.000 1.036 298 V CB -1.150 30.350 31.823 -0.539 0.000 0.654 298 V HN 1.012 nan 8.190 nan 0.000 0.451 299 T N -0.432 114.183 114.554 0.102 0.000 2.665 299 T HA -0.276 4.070 4.350 -0.007 0.000 0.268 299 T C 1.899 176.392 174.700 -0.345 0.000 1.035 299 T CA 2.006 64.123 62.100 0.027 0.000 1.151 299 T CB -0.218 68.687 68.868 0.061 0.000 0.862 299 T HN 0.492 nan 8.240 nan 0.000 0.438 300 E N 0.637 120.531 120.200 -0.509 0.000 2.076 300 E HA 0.017 4.363 4.350 -0.007 0.000 0.190 300 E C 1.946 178.307 176.600 -0.398 0.000 0.979 300 E CA 0.311 56.348 56.400 -0.605 0.000 0.807 300 E CB -0.539 28.835 29.700 -0.544 0.000 0.761 300 E HN 0.239 nan 8.360 nan 0.000 0.454 301 L N 0.488 121.489 121.223 -0.370 0.000 2.127 301 L HA -0.115 4.221 4.340 -0.007 0.000 0.211 301 L C 2.006 178.701 176.870 -0.292 0.000 1.089 301 L CA 1.512 56.068 54.840 -0.472 0.000 0.757 301 L CB -0.562 41.003 42.059 -0.825 0.000 0.899 301 L HN 0.282 nan 8.230 nan 0.000 0.434 302 L N -0.905 120.229 121.223 -0.149 0.000 2.042 302 L HA -0.267 4.069 4.340 -0.007 0.000 0.210 302 L C 2.565 179.390 176.870 -0.074 0.000 1.076 302 L CA 1.595 56.458 54.840 0.039 0.000 0.749 302 L CB -0.462 41.603 42.059 0.012 0.000 0.893 302 L HN 0.324 nan 8.230 nan 0.000 0.432 303 K N -0.055 120.230 120.400 -0.192 0.000 2.031 303 K HA -0.089 4.227 4.320 -0.007 0.000 0.205 303 K C 2.038 178.509 176.600 -0.214 0.000 1.049 303 K CA 1.086 57.241 56.287 -0.220 0.000 0.939 303 K CB -0.216 32.088 32.500 -0.328 0.000 0.717 303 K HN 0.213 nan 8.250 nan 0.000 0.438 304 I N 1.476 121.887 120.570 -0.266 0.000 2.194 304 I HA -0.330 3.836 4.170 -0.007 0.000 0.246 304 I C 2.745 178.730 176.117 -0.220 0.000 1.093 304 I CA 1.231 62.359 61.300 -0.287 0.000 1.355 304 I CB -0.333 37.382 38.000 -0.475 0.000 1.046 304 I HN 0.159 nan 8.210 nan 0.000 0.413 305 S N 0.157 115.768 115.700 -0.148 0.000 2.368 305 S HA -0.171 4.295 4.470 -0.007 0.000 0.225 305 S C 2.202 176.765 174.600 -0.062 0.000 1.030 305 S CA 1.363 59.527 58.200 -0.059 0.000 0.999 305 S CB -0.246 63.023 63.200 0.115 0.000 0.844 305 S HN 0.481 nan 8.310 nan 0.000 0.459 306 A N 1.248 124.028 122.820 -0.067 0.000 1.902 306 A HA 0.007 4.323 4.320 -0.007 0.000 0.217 306 A C 2.107 179.664 177.584 -0.043 0.000 1.181 306 A CA 1.554 53.554 52.037 -0.061 0.000 0.623 306 A CB -0.864 18.095 19.000 -0.069 0.000 0.818 306 A HN 0.543 nan 8.150 nan 0.000 0.443 307 L N -0.122 121.072 121.223 -0.048 0.000 2.012 307 L HA -0.118 4.218 4.340 -0.007 0.000 0.210 307 L C 2.689 179.613 176.870 0.090 0.000 1.073 307 L CA 2.260 57.112 54.840 0.019 0.000 0.748 307 L CB -0.820 41.224 42.059 -0.026 0.000 0.891 307 L HN 0.352 nan 8.230 nan 0.000 0.431 308 A N -1.156 121.663 122.820 -0.002 0.000 1.969 308 A HA -0.197 4.119 4.320 -0.007 0.000 0.218 308 A C 1.976 179.568 177.584 0.013 0.000 1.169 308 A CA 1.615 53.654 52.037 0.003 0.000 0.635 308 A CB -0.747 18.209 19.000 -0.073 0.000 0.810 308 A HN 0.519 nan 8.150 nan 0.000 0.445 309 D N 0.381 120.770 120.400 -0.018 0.000 2.106 309 D HA -0.160 4.476 4.640 -0.007 0.000 0.191 309 D C 2.229 178.514 176.300 -0.026 0.000 0.997 309 D CA 1.818 55.800 54.000 -0.031 0.000 0.834 309 D CB -0.464 40.307 40.800 -0.047 0.000 0.956 309 D HN 0.430 nan 8.370 nan 0.000 0.448 310 A N 0.135 122.940 122.820 -0.025 0.000 1.933 310 A HA -0.181 4.135 4.320 -0.007 0.000 0.218 310 A C 1.618 179.107 177.584 -0.159 0.000 1.175 310 A CA 1.389 53.374 52.037 -0.087 0.000 0.628 310 A CB -0.822 18.118 19.000 -0.101 0.000 0.814 310 A HN 0.314 nan 8.150 nan 0.000 0.444 311 H N 0.148 119.192 119.070 -0.044 0.000 2.543 311 H HA 0.111 4.664 4.556 -0.005 0.000 0.269 311 H C 0.140 175.444 175.328 -0.041 0.000 1.005 311 H CA 0.368 56.393 56.048 -0.039 0.000 1.146 311 H CB -0.074 29.665 29.762 -0.038 0.000 1.353 311 H HN 0.474 nan 8.280 nan 0.000 0.595 312 N N -0.121 118.595 118.700 0.027 0.000 2.710 312 N HA -0.200 4.536 4.740 -0.007 0.000 0.249 312 N C -0.328 175.181 175.510 -0.002 0.000 1.059 312 N CA 0.777 53.827 53.050 -0.000 0.000 0.720 312 N CB -1.060 37.420 38.487 -0.012 0.000 0.983 312 N HN 0.443 nan 8.380 nan 0.000 0.544 313 A N 0.032 122.852 122.820 -0.000 0.000 2.294 313 A HA 0.738 5.054 4.320 -0.007 0.000 0.330 313 A C 0.536 178.076 177.584 -0.073 0.000 1.133 313 A CA -0.615 51.402 52.037 -0.034 0.000 0.836 313 A CB 0.986 19.966 19.000 -0.033 0.000 1.190 313 A HN 0.226 nan 8.150 nan 0.000 0.492 314 L N 1.091 122.249 121.223 -0.108 0.000 2.371 314 L HA 0.404 4.740 4.340 -0.007 0.000 0.272 314 L C -0.684 176.082 176.870 -0.173 0.000 1.124 314 L CA -0.604 54.142 54.840 -0.156 0.000 0.816 314 L CB 1.260 43.196 42.059 -0.205 0.000 1.129 314 L HN 0.390 nan 8.230 nan 0.000 0.448 315 V N 3.959 123.770 119.914 -0.172 0.000 2.334 315 V HA 0.272 4.388 4.120 -0.007 0.000 0.281 315 V C -0.050 175.945 176.094 -0.164 0.000 1.016 315 V CA -0.532 61.672 62.300 -0.159 0.000 0.832 315 V CB 1.654 33.410 31.823 -0.111 0.000 0.999 315 V HN 0.445 nan 8.190 nan 0.000 0.439 316 V N 7.247 127.067 119.914 -0.156 0.000 2.289 316 V HA 0.315 4.431 4.120 -0.007 0.000 0.272 316 V C -2.387 173.718 176.094 0.020 0.000 1.026 316 V CA -1.913 60.338 62.300 -0.082 0.000 0.807 316 V CB 1.297 33.079 31.823 -0.068 0.000 1.044 316 V HN 0.686 nan 8.190 nan 0.000 0.443 317 P HA -0.048 nan 4.420 nan 0.000 0.264 317 P C 0.157 177.500 177.300 0.072 0.000 1.183 317 P CA 0.204 63.310 63.100 0.009 0.000 0.763 317 P CB 0.190 31.882 31.700 -0.015 0.000 0.807 318 H N 3.383 122.426 119.070 -0.045 0.000 3.184 318 H HA 0.017 4.569 4.556 -0.007 0.000 0.274 318 H C 0.682 175.948 175.328 -0.103 0.000 0.962 318 H CA 0.049 56.055 56.048 -0.070 0.000 1.441 318 H CB -0.001 29.651 29.762 -0.184 0.000 1.518 318 H HN 0.556 nan 8.280 nan 0.000 0.539 319 G N 4.083 112.625 108.800 -0.429 0.000 2.109 319 G HA2 -0.035 3.921 3.960 -0.007 0.000 0.249 319 G HA3 -0.035 3.921 3.960 -0.007 0.000 0.249 319 G C -0.122 174.591 174.900 -0.312 0.000 1.126 319 G CA 0.208 45.137 45.100 -0.285 0.000 0.923 319 G HN 0.659 nan 8.290 nan 0.000 0.439 320 S N 1.966 117.518 115.700 -0.246 0.000 2.617 320 S HA 0.494 4.960 4.470 -0.007 0.000 0.237 320 S C 0.554 174.748 174.600 -0.676 0.000 1.142 320 S CA 0.230 58.303 58.200 -0.211 0.000 1.167 320 S CB 0.413 63.626 63.200 0.022 0.000 1.068 320 S HN 1.426 nan 8.310 nan 0.000 0.470 321 S N 1.889 116.981 115.700 -1.013 0.000 3.711 321 S HA -0.298 4.168 4.470 -0.007 0.000 0.625 321 S C 1.598 175.256 174.600 -1.569 0.000 2.458 321 S CA 1.872 59.288 58.200 -1.306 0.000 4.059 321 S CB -1.443 60.890 63.200 -1.444 0.000 0.257 321 S HN 1.530 nan 8.310 nan 0.000 0.974 322 V N 0.118 119.385 119.914 -1.079 0.000 2.688 322 V HA -0.061 4.055 4.120 -0.007 0.000 0.256 322 V C 1.892 177.766 176.094 -0.367 0.000 1.084 322 V CA 2.539 64.513 62.300 -0.542 0.000 1.103 322 V CB -1.620 30.056 31.823 -0.244 0.000 0.688 322 V HN 0.730 nan 8.190 nan 0.000 0.480 323 Y N 2.600 122.683 120.300 -0.361 0.000 2.314 323 Y HA -0.032 4.514 4.550 -0.007 0.000 0.293 323 Y C 3.020 178.871 175.900 -0.082 0.000 1.129 323 Y CA 1.230 59.100 58.100 -0.382 0.000 1.201 323 Y CB -0.991 37.153 38.460 -0.526 0.000 0.999 323 Y HN 0.486 nan 8.280 nan 0.000 0.541 324 S N -0.936 114.734 115.700 -0.050 0.000 2.377 324 S HA -0.162 4.304 4.470 -0.007 0.000 0.223 324 S C 1.724 176.477 174.600 0.255 0.000 1.030 324 S CA 0.898 59.141 58.200 0.071 0.000 0.970 324 S CB -1.060 62.143 63.200 0.004 0.000 0.830 324 S HN 0.323 nan 8.310 nan 0.000 0.473 325 Y N 2.218 122.635 120.300 0.194 0.000 2.128 325 Y HA -0.055 4.491 4.550 -0.007 0.000 0.284 325 Y C 2.869 178.849 175.900 0.132 0.000 1.154 325 Y CA 0.904 59.104 58.100 0.166 0.000 1.149 325 Y CB -1.490 37.058 38.460 0.146 0.000 0.976 325 Y HN 0.447 nan 8.280 nan 0.000 0.505 326 H N -1.934 117.352 119.070 0.359 0.000 2.389 326 H HA -0.168 4.384 4.556 -0.007 0.000 0.299 326 H C 2.199 177.654 175.328 0.212 0.000 1.081 326 H CA 1.642 57.873 56.048 0.304 0.000 1.345 326 H CB -0.580 29.377 29.762 0.325 0.000 1.393 326 H HN 0.348 nan 8.280 nan 0.000 0.520 327 F N 1.497 121.577 119.950 0.217 0.000 2.075 327 F HA -0.223 4.301 4.527 -0.006 0.000 0.297 327 F C 2.617 178.422 175.800 0.008 0.000 1.113 327 F CA 1.635 59.670 58.000 0.058 0.000 1.218 327 F CB -0.305 38.702 39.000 0.012 0.000 0.984 327 F HN -0.044 nan 8.300 nan 0.000 0.472 328 V N -1.093 118.892 119.914 0.119 0.000 2.667 328 V HA -0.027 4.089 4.120 -0.007 0.000 0.252 328 V C 2.324 178.347 176.094 -0.118 0.000 1.065 328 V CA 1.221 63.517 62.300 -0.007 0.000 1.083 328 V CB -1.790 30.079 31.823 0.077 0.000 0.692 328 V HN 0.361 nan 8.190 nan 0.000 0.468 329 A N 1.937 124.698 122.820 -0.099 0.000 1.997 329 A HA -0.235 4.081 4.320 -0.007 0.000 0.221 329 A C 2.451 179.918 177.584 -0.194 0.000 1.172 329 A CA 2.952 54.890 52.037 -0.165 0.000 0.645 329 A CB -1.252 17.620 19.000 -0.213 0.000 0.813 329 A HN 0.880 nan 8.150 nan 0.000 0.454 330 T N -3.709 110.704 114.554 -0.235 0.000 3.065 330 T HA 0.183 4.529 4.350 -0.007 0.000 0.252 330 T C 0.692 175.224 174.700 -0.280 0.000 1.099 330 T CA -0.239 61.709 62.100 -0.254 0.000 1.063 330 T CB 0.030 68.723 68.868 -0.292 0.000 0.948 330 T HN 0.206 nan 8.240 nan 0.000 0.506 331 R N 2.051 122.371 120.500 -0.300 0.000 2.295 331 R HA 0.379 4.715 4.340 -0.007 0.000 0.324 331 R C 0.941 177.136 176.300 -0.175 0.000 0.968 331 R CA -0.556 55.384 56.100 -0.266 0.000 0.837 331 R CB 1.225 31.344 30.300 -0.301 0.000 1.133 331 R HN 0.258 nan 8.270 nan 0.000 0.450 332 Q N 1.498 121.213 119.800 -0.141 0.000 2.197 332 Q HA -0.176 4.160 4.340 -0.007 0.000 0.207 332 Q C 0.898 176.836 176.000 -0.103 0.000 0.984 332 Q CA 1.654 57.393 55.803 -0.106 0.000 0.869 332 Q CB 0.080 28.767 28.738 -0.086 0.000 0.906 332 Q HN 0.561 nan 8.270 nan 0.000 0.426 333 N N -0.643 117.989 118.700 -0.113 0.000 2.322 333 N HA -0.027 4.709 4.740 -0.007 0.000 0.194 333 N C -0.540 174.878 175.510 -0.153 0.000 1.126 333 N CA -0.048 52.933 53.050 -0.115 0.000 0.845 333 N CB 0.333 38.762 38.487 -0.097 0.000 0.976 333 N HN -0.180 nan 8.380 nan 0.000 0.475 334 S N 1.571 117.175 115.700 -0.160 0.000 2.328 334 S HA 0.299 4.765 4.470 -0.007 0.000 0.204 334 S C -1.989 172.487 174.600 -0.208 0.000 1.475 334 S CA -0.906 57.171 58.200 -0.204 0.000 1.148 334 S CB 1.754 64.877 63.200 -0.128 0.000 1.077 334 S HN 0.222 nan 8.310 nan 0.000 0.479 335 P HA 0.133 nan 4.420 nan 0.000 0.235 335 P C -0.042 177.289 177.300 0.051 0.000 1.177 335 P CA 0.436 63.487 63.100 -0.081 0.000 0.785 335 P CB -0.059 31.655 31.700 0.023 0.000 0.885 336 F N -1.326 118.672 119.950 0.080 0.000 2.650 336 F HA 0.868 5.391 4.527 -0.006 0.000 0.320 336 F C -1.006 174.848 175.800 0.090 0.000 1.091 336 F CA -1.905 56.146 58.000 0.084 0.000 0.962 336 F CB 0.754 39.928 39.000 0.290 0.000 1.363 336 F HN -0.145 nan 8.300 nan 0.000 0.482 337 A N 0.222 123.177 122.820 0.225 0.000 2.469 337 A HA 0.609 4.925 4.320 -0.007 0.000 0.299 337 A C -1.395 176.341 177.584 0.253 0.000 1.098 337 A CA -0.785 51.333 52.037 0.135 0.000 0.737 337 A CB 1.628 20.532 19.000 -0.159 0.000 1.312 337 A HN 0.908 nan 8.150 nan 0.000 0.414 338 E N 0.432 120.723 120.200 0.151 0.000 2.283 338 E HA 0.472 4.818 4.350 -0.007 0.000 0.278 338 E C -1.782 174.944 176.600 0.210 0.000 1.027 338 E CA -0.233 56.017 56.400 -0.249 0.000 0.843 338 E CB 0.677 30.265 29.700 -0.186 0.000 1.062 338 E HN 0.445 nan 8.360 nan 0.000 0.401 339 F N 6.440 126.343 119.950 -0.079 0.000 2.460 339 F HA 0.271 4.794 4.527 -0.007 0.000 0.341 339 F C -0.825 174.903 175.800 -0.120 0.000 1.130 339 F CA -0.945 57.025 58.000 -0.050 0.000 0.962 339 F CB 0.598 39.548 39.000 -0.084 0.000 1.171 339 F HN 0.378 nan 8.300 nan 0.000 0.436 344 P HA -0.165 nan 4.420 nan 0.000 0.216 344 P C 0.939 178.181 177.300 -0.096 0.000 1.150 344 P CA 1.552 64.274 63.100 -0.630 0.000 0.843 344 P CB 0.291 31.833 31.700 -0.262 0.000 0.787 345 K N -2.007 118.405 120.400 0.021 0.000 2.358 345 K HA 0.384 4.700 4.320 -0.007 0.000 0.197 345 K C 0.766 177.393 176.600 0.046 0.000 1.025 345 K CA 0.309 56.636 56.287 0.066 0.000 1.104 345 K CB 0.149 32.666 32.500 0.028 0.000 0.855 345 K HN -0.016 nan 8.250 nan 0.000 0.531 346 A N 2.957 125.822 122.820 0.075 0.000 2.822 346 A HA -0.184 4.132 4.320 -0.007 0.000 0.287 346 A C 0.553 178.126 177.584 -0.018 0.000 1.479 346 A CA 1.486 53.512 52.037 -0.018 0.000 0.779 346 A CB -1.975 16.827 19.000 -0.331 0.000 1.022 346 A HN 0.530 nan 8.150 nan 0.000 0.532 347 D N -1.437 118.976 120.400 0.022 0.000 2.433 347 D HA 0.258 4.894 4.640 -0.007 0.000 0.211 347 D C 0.476 176.802 176.300 0.043 0.000 1.114 347 D CA 0.978 54.990 54.000 0.020 0.000 0.837 347 D CB -0.111 40.696 40.800 0.012 0.000 0.984 347 D HN 0.965 nan 8.370 nan 0.000 0.505 348 Q N -0.841 119.001 119.800 0.069 0.000 2.435 348 Q HA 0.535 4.872 4.340 -0.007 0.000 0.282 348 Q C -1.216 174.869 176.000 0.142 0.000 1.020 348 Q CA -1.173 54.682 55.803 0.087 0.000 0.820 348 Q CB 2.002 30.774 28.738 0.056 0.000 1.436 348 Q HN -0.178 nan 8.270 nan 0.000 0.395 349 V N 1.837 121.852 119.914 0.168 0.000 2.485 349 V HA 0.223 4.340 4.120 -0.007 0.000 0.287 349 V C -0.287 175.922 176.094 0.191 0.000 1.022 349 V CA -0.075 62.373 62.300 0.246 0.000 1.067 349 V CB 0.677 32.588 31.823 0.146 0.000 0.967 349 V HN 0.584 nan 8.190 nan 0.000 0.479 350 V N 7.272 127.341 119.914 0.258 0.000 2.735 350 V HA 0.451 4.567 4.120 -0.007 0.000 0.310 350 V C -1.954 174.290 176.094 0.251 0.000 1.061 350 V CA -1.676 60.714 62.300 0.150 0.000 0.913 350 V CB 2.203 34.075 31.823 0.081 0.000 1.005 350 V HN 0.737 nan 8.190 nan 0.000 0.428 354 H N 4.232 123.435 119.070 0.223 0.000 2.928 354 H HA 0.288 4.840 4.556 -0.007 0.000 0.338 354 H C -1.734 173.655 175.328 0.101 0.000 1.047 354 H CA -0.303 55.834 56.048 0.148 0.000 1.435 354 H CB 1.230 31.073 29.762 0.135 0.000 1.428 354 H HN -0.105 nan 8.280 nan 0.000 0.590 355 P HA 0.084 nan 4.420 nan 0.000 0.259 355 P C 0.184 177.382 177.300 -0.171 0.000 1.530 355 P CA 0.237 62.955 63.100 -0.637 0.000 1.022 355 P CB 0.433 31.720 31.700 -0.687 0.000 1.514 356 Q N -0.664 119.119 119.800 -0.028 0.000 2.212 356 Q HA 0.076 4.412 4.340 -0.007 0.000 0.199 356 Q C -0.020 176.047 176.000 0.110 0.000 0.950 356 Q CA 0.666 56.487 55.803 0.031 0.000 0.863 356 Q CB 0.142 28.910 28.738 0.051 0.000 0.944 356 Q HN 0.188 nan 8.270 nan 0.000 0.465 357 L N 1.144 122.477 121.223 0.184 0.000 2.298 357 L HA 0.340 4.676 4.340 -0.007 0.000 0.284 357 L C -0.758 176.228 176.870 0.194 0.000 1.013 357 L CA -0.083 54.908 54.840 0.252 0.000 0.824 357 L CB 1.335 43.578 42.059 0.307 0.000 1.221 357 L HN 0.061 nan 8.230 nan 0.000 0.418 358 L N 3.404 124.728 121.223 0.168 0.000 2.350 358 L HA 0.469 4.805 4.340 -0.007 0.000 0.275 358 L C 1.228 178.191 176.870 0.156 0.000 1.099 358 L CA -0.029 54.895 54.840 0.140 0.000 0.808 358 L CB 1.016 43.134 42.059 0.098 0.000 1.149 358 L HN 0.874 nan 8.230 nan 0.000 0.442 359 G N 1.664 110.545 108.800 0.136 0.000 2.143 359 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.248 359 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.248 359 G C 0.195 175.180 174.900 0.142 0.000 0.991 359 G CA 0.159 45.337 45.100 0.130 0.000 0.689 359 G HN 0.724 nan 8.290 nan 0.000 0.522 360 E N 1.742 122.034 120.200 0.154 0.000 2.265 360 E HA 0.371 4.717 4.350 -0.007 0.000 0.272 360 E C -1.401 175.289 176.600 0.150 0.000 1.067 360 E CA -1.514 54.983 56.400 0.162 0.000 0.900 360 E CB 0.711 30.516 29.700 0.175 0.000 1.017 360 E HN 0.284 nan 8.360 nan 0.000 0.431 361 P HA 0.025 nan 4.420 nan 0.000 0.271 361 P C -0.694 176.633 177.300 0.046 0.000 1.218 361 P CA -0.301 62.845 63.100 0.077 0.000 0.780 361 P CB 0.992 32.725 31.700 0.056 0.000 0.901 362 V N -1.191 118.679 119.914 -0.074 0.000 2.815 362 V HA 0.591 4.707 4.120 -0.007 0.000 0.314 362 V C -2.539 173.293 176.094 -0.437 0.000 1.064 362 V CA -2.979 59.184 62.300 -0.227 0.000 0.952 362 V CB 1.188 32.937 31.823 -0.123 0.000 1.020 362 V HN 0.398 nan 8.190 nan 0.000 0.439 363 P HA 0.177 nan 4.420 nan 0.000 0.264 363 P C -0.664 176.343 177.300 -0.488 0.000 1.193 363 P CA 0.445 63.116 63.100 -0.715 0.000 0.763 363 P CB 0.632 31.668 31.700 -1.106 0.000 0.810 364 E N 3.296 123.289 120.200 -0.345 0.000 2.165 364 E HA 0.129 4.475 4.350 -0.007 0.000 0.266 364 E C 0.109 176.537 176.600 -0.287 0.000 0.889 364 E CA -0.674 55.557 56.400 -0.280 0.000 0.756 364 E CB 0.498 30.090 29.700 -0.180 0.000 1.131 364 E HN 0.361 nan 8.360 nan 0.000 0.411 365 N N 2.852 121.357 118.700 -0.326 0.000 2.754 365 N HA -0.235 4.501 4.740 -0.007 0.000 0.248 365 N C 0.536 175.803 175.510 -0.404 0.000 1.093 365 N CA 1.778 54.642 53.050 -0.310 0.000 0.699 365 N CB -1.208 37.165 38.487 -0.190 0.000 1.016 365 N HN 0.860 nan 8.380 nan 0.000 0.552 366 G N -1.566 106.801 108.800 -0.722 0.000 2.148 366 G HA2 -0.349 3.608 3.960 -0.007 0.000 0.254 366 G HA3 -0.349 3.608 3.960 -0.007 0.000 0.254 366 G C 0.327 175.116 174.900 -0.185 0.000 0.981 366 G CA 0.917 45.570 45.100 -0.745 0.000 0.670 366 G HN 0.736 nan 8.290 nan 0.000 0.528 370 L N 1.433 122.583 121.223 -0.121 0.000 2.275 370 L HA -0.074 4.262 4.340 -0.007 0.000 0.215 370 L C 1.722 178.534 176.870 -0.097 0.000 1.119 370 L CA 2.056 56.795 54.840 -0.168 0.000 0.790 370 L CB -0.645 41.273 42.059 -0.235 0.000 0.919 370 L HN 0.674 nan 8.230 nan 0.000 0.443 371 S N -0.701 114.967 115.700 -0.054 0.000 2.469 371 S HA -0.123 4.343 4.470 -0.007 0.000 0.238 371 S C 1.776 176.381 174.600 0.008 0.000 0.998 371 S CA 0.419 58.614 58.200 -0.010 0.000 0.957 371 S CB -0.272 62.919 63.200 -0.013 0.000 0.764 371 S HN 0.393 nan 8.310 nan 0.000 0.514 372 R N 1.199 121.692 120.500 -0.011 0.000 2.189 372 R HA 0.186 4.522 4.340 -0.007 0.000 0.218 372 R C 0.611 176.940 176.300 0.048 0.000 1.074 372 R CA 0.474 56.578 56.100 0.007 0.000 0.991 372 R CB -0.767 29.519 30.300 -0.023 0.000 0.883 372 R HN 0.477 nan 8.270 nan 0.000 0.457 373 L N 2.790 124.042 121.223 0.049 0.000 2.783 373 L HA 0.173 4.509 4.340 -0.007 0.000 0.235 373 L C 0.238 177.240 176.870 0.221 0.000 1.260 373 L CA -0.383 54.526 54.840 0.116 0.000 1.184 373 L CB 0.364 42.377 42.059 -0.077 0.000 1.472 373 L HN -0.014 nan 8.230 nan 0.000 0.426 374 D N -2.060 118.430 120.400 0.151 0.000 2.398 374 D HA 0.002 4.638 4.640 -0.007 0.000 0.210 374 D C 0.502 176.855 176.300 0.088 0.000 1.094 374 D CA -0.115 53.957 54.000 0.120 0.000 0.839 374 D CB 0.397 41.248 40.800 0.084 0.000 0.963 374 D HN 0.157 nan 8.370 nan 0.000 0.506 375 Q N 1.402 121.268 119.800 0.109 0.000 2.259 375 Q HA 0.368 4.704 4.340 -0.007 0.000 0.249 375 Q C -2.329 173.710 176.000 0.065 0.000 0.914 375 Q CA -2.079 53.776 55.803 0.088 0.000 0.904 375 Q CB 0.869 29.671 28.738 0.107 0.000 1.213 375 Q HN 0.070 nan 8.270 nan 0.000 0.428 376 P HA -0.052 nan 4.420 nan 0.000 0.266 376 P C 0.629 177.913 177.300 -0.027 0.000 1.186 376 P CA 1.151 64.251 63.100 -0.000 0.000 0.767 376 P CB 0.369 32.082 31.700 0.021 0.000 0.820 377 G N 1.652 110.388 108.800 -0.106 0.000 2.596 377 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.295 377 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.295 377 G C 0.424 175.039 174.900 -0.475 0.000 1.240 377 G CA 0.224 45.187 45.100 -0.229 0.000 0.985 377 G HN 0.432 nan 8.290 nan 0.000 0.555 378 F N 2.833 122.645 119.950 -0.231 0.000 2.773 378 F HA 0.407 4.931 4.527 -0.007 0.000 0.304 378 F C 2.212 177.925 175.800 -0.145 0.000 1.129 378 F CA 1.301 59.037 58.000 -0.439 0.000 1.378 378 F CB 0.244 39.048 39.000 -0.327 0.000 1.095 378 F HN 1.532 nan 8.300 nan 0.000 0.565 379 G N 0.622 109.485 108.800 0.104 0.000 2.148 379 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.254 379 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.254 379 G C 0.099 175.110 174.900 0.184 0.000 0.981 379 G CA 0.254 45.454 45.100 0.168 0.000 0.670 379 G HN 0.480 nan 8.290 nan 0.000 0.528 380 V N -2.382 117.656 119.914 0.207 0.000 3.046 380 V HA 1.017 5.133 4.120 -0.007 0.000 0.316 380 V C 0.161 176.509 176.094 0.423 0.000 1.104 380 V CA 0.027 62.490 62.300 0.271 0.000 1.006 380 V CB 1.872 33.849 31.823 0.257 0.000 1.058 380 V HN 1.202 nan 8.190 nan 0.000 0.440 381 T N -0.016 114.763 114.554 0.375 0.000 2.907 381 T HA 0.683 5.029 4.350 -0.007 0.000 0.292 381 T C -0.790 173.964 174.700 0.090 0.000 1.043 381 T CA -0.646 61.619 62.100 0.274 0.000 1.003 381 T CB 1.649 70.593 68.868 0.126 0.000 1.084 381 T HN 0.853 nan 8.240 nan 0.000 0.483 382 L N 2.930 123.933 121.223 -0.366 0.000 2.410 382 L HA 0.345 4.681 4.340 -0.007 0.000 0.273 382 L C 0.477 177.244 176.870 -0.172 0.000 1.144 382 L CA -0.062 54.529 54.840 -0.416 0.000 0.863 382 L CB 0.023 41.645 42.059 -0.729 0.000 1.140 382 L HN 0.817 nan 8.230 nan 0.000 0.463 383 N N 6.494 125.143 118.700 -0.086 0.000 2.434 383 N HA 0.054 4.790 4.740 -0.007 0.000 0.268 383 N C -1.908 173.547 175.510 -0.091 0.000 1.256 383 N CA -1.250 51.766 53.050 -0.056 0.000 0.914 383 N CB 0.946 39.411 38.487 -0.036 0.000 1.088 383 N HN 0.382 nan 8.380 nan 0.000 0.478 384 P HA -0.000 nan 4.420 nan 0.000 0.229 384 P C 0.412 177.669 177.300 -0.071 0.000 1.160 384 P CA 0.855 63.904 63.100 -0.085 0.000 0.777 384 P CB 0.379 32.042 31.700 -0.061 0.000 0.814 385 E N -1.346 118.822 120.200 -0.054 0.000 2.274 385 E HA -0.045 4.301 4.350 -0.007 0.000 0.194 385 E C 0.176 176.742 176.600 -0.056 0.000 0.996 385 E CA 0.160 56.533 56.400 -0.045 0.000 0.840 385 E CB -0.219 29.463 29.700 -0.029 0.000 0.772 385 E HN 0.196 nan 8.360 nan 0.000 0.491 386 C N 1.463 120.720 119.300 -0.072 0.000 2.644 386 C HA 0.157 4.613 4.460 -0.007 0.000 0.417 386 C C 0.334 175.271 174.990 -0.088 0.000 1.304 386 C CA -0.347 58.625 59.018 -0.077 0.000 2.035 386 C CB 0.035 27.725 27.740 -0.083 0.000 2.673 386 C HN 0.322 nan 8.230 nan 0.000 0.602 387 Q N 2.308 122.066 119.800 -0.069 0.000 2.425 387 Q HA 0.459 4.795 4.340 -0.007 0.000 0.254 387 Q C -1.025 174.944 176.000 -0.051 0.000 1.032 387 Q CA -0.057 55.707 55.803 -0.064 0.000 0.798 387 Q CB 0.799 29.514 28.738 -0.039 0.000 1.210 387 Q HN 0.612 nan 8.270 nan 0.000 0.491 388 L N 2.414 123.569 121.223 -0.114 0.000 2.319 388 L HA 0.250 4.587 4.340 -0.007 0.000 0.280 388 L C 0.387 177.306 176.870 0.081 0.000 1.099 388 L CA -0.310 54.470 54.840 -0.100 0.000 0.828 388 L CB 0.231 41.980 42.059 -0.517 0.000 1.150 388 L HN 0.532 nan 8.230 nan 0.000 0.442 389 H N 4.679 123.799 119.070 0.083 0.000 2.527 389 H HA 0.268 4.820 4.556 -0.007 0.000 0.321 389 H C -0.559 174.914 175.328 0.243 0.000 1.087 389 H CA -0.750 55.365 56.048 0.112 0.000 1.337 389 H CB 1.021 30.814 29.762 0.053 0.000 1.440 389 H HN 0.539 nan 8.280 nan 0.000 0.490 390 R N 6.754 127.142 120.500 -0.186 0.000 2.346 390 R HA 0.187 4.523 4.340 -0.007 0.000 0.309 390 R C -1.827 174.113 176.300 -0.600 0.000 1.119 390 R CA -1.757 54.195 56.100 -0.246 0.000 1.112 390 R CB 0.582 30.877 30.300 -0.008 0.000 1.132 390 R HN 0.579 nan 8.270 nan 0.000 0.538 391 P HA -0.086 nan 4.420 nan 0.000 0.223 391 P C -0.792 176.023 177.300 -0.808 0.000 1.151 391 P CA 1.055 63.691 63.100 -0.773 0.000 0.787 391 P CB 0.266 31.586 31.700 -0.633 0.000 0.788 392 Y N -0.883 119.353 120.300 -0.106 0.000 2.524 392 Y HA 0.449 4.995 4.550 -0.007 0.000 0.347 392 Y C 0.970 176.821 175.900 -0.082 0.000 1.005 392 Y CA -0.735 57.327 58.100 -0.063 0.000 1.025 392 Y CB 1.571 40.001 38.460 -0.051 0.000 1.275 392 Y HN -0.244 nan 8.280 nan 0.000 0.460 393 T N -1.869 112.741 114.554 0.093 0.000 2.807 393 T HA 0.727 5.073 4.350 -0.007 0.000 0.277 393 T C -1.055 173.675 174.700 0.049 0.000 1.006 393 T CA -0.742 61.360 62.100 0.004 0.000 1.006 393 T CB 2.157 70.979 68.868 -0.077 0.000 1.274 393 T HN 0.852 nan 8.240 nan 0.000 0.569 394 H N -1.457 117.579 119.070 -0.056 0.000 3.037 394 H HA 0.616 5.168 4.556 -0.007 0.000 0.355 394 H C -1.272 174.019 175.328 -0.061 0.000 1.263 394 H CA -0.812 55.191 56.048 -0.076 0.000 1.129 394 H CB 1.240 30.938 29.762 -0.107 0.000 1.861 394 H HN 0.718 nan 8.280 nan 0.000 0.546 395 E N 0.000 120.217 120.200 0.028 0.000 2.725 395 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 395 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 395 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 395 E HN 0.000 nan 8.360 nan 0.000 0.440