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 2x1m_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEPFYITTAI AYPNGVPHIG HAYEYIATDA IARFKRLDGY DVRYLTGTDV DATA SEQUENCE HGQKMAETAA KEGIPAAELA RRNSDVFQRL QEKLNISFDR FIRTSDADHY DATA SEQUENCE EASKAIWKRM ADAGDIYLDA YKGWYSIRDE RFFTENETTE QPDGTRIATE DATA SEQUENCE TGAPVTWTEE QTYFFRLSAY TDRLLALYEE HPEFIGPDAR RNEIVSFVSG DATA SEQUENCE GLKDLSISRT TFDWGVPVPD HPDHVMYVWV DALTNYLTGV GFPDTESESF DATA SEQUENCE RRYWPADLHM IGKDIIRFHT VYWPAFLMSA GLPLPKRIFA HGWLLNRGEK DATA SEQUENCE MSKSIGNVVD PVNLVDTFGL DQVRYFLLRE VPFGQDGSYN EDAIIGRVNA DATA SEQUENCE DLANELGNLA QRSLSMVAKN LGAAVPDPGE FTDEDTALLA AADALLERVR DATA SEQUENCE EHFDVPAMHL ALEAIWSVLG AANRYFSAQE PWVLRKSDAA EDQQRFRTVL DATA SEQUENCE YTTLEVVRIA SLLLQPVMPE STAKLLDLLG QPTDERDFSA IANRIKPGTS DATA SEQUENCE LPAPSGIFPR Y 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.569 174.600 -0.052 0.000 1.055 2 S CA 0.000 58.144 58.200 -0.093 0.000 1.107 2 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 3 E N 4.261 124.412 120.200 -0.082 0.000 2.373 3 E HA 0.303 4.654 4.350 0.002 0.000 0.267 3 E C -2.300 174.429 176.600 0.215 0.000 1.032 3 E CA -1.709 54.721 56.400 0.051 0.000 0.889 3 E CB 0.583 30.334 29.700 0.084 0.000 0.984 3 E HN 0.447 nan 8.360 nan 0.000 0.425 4 P HA 0.148 nan 4.420 nan 0.000 0.275 4 P C -0.750 176.824 177.300 0.455 0.000 1.228 4 P CA -0.086 63.176 63.100 0.271 0.000 0.786 4 P CB 0.346 32.057 31.700 0.018 0.000 0.927 5 F N 3.709 123.872 119.950 0.355 0.000 2.659 5 F HA 0.355 4.883 4.527 0.001 0.000 0.342 5 F C -1.611 174.373 175.800 0.306 0.000 1.168 5 F CA -1.007 57.133 58.000 0.232 0.000 1.003 5 F CB 0.998 40.028 39.000 0.050 0.000 1.267 5 F HN 0.164 nan 8.300 nan 0.000 0.463 6 Y N 8.171 128.284 120.300 -0.313 0.000 2.342 6 Y HA 0.637 5.188 4.550 0.001 0.000 0.338 6 Y C -1.365 174.256 175.900 -0.464 0.000 0.965 6 Y CA -1.713 56.257 58.100 -0.217 0.000 1.159 6 Y CB 0.905 39.364 38.460 -0.002 0.000 1.157 6 Y HN 0.615 nan 8.280 nan 0.000 0.486 7 I N 6.461 126.793 120.570 -0.397 0.000 2.545 7 I HA 0.591 4.762 4.170 0.002 0.000 0.292 7 I C -0.940 175.042 176.117 -0.224 0.000 1.040 7 I CA -0.314 60.740 61.300 -0.411 0.000 1.068 7 I CB 1.894 39.796 38.000 -0.163 0.000 1.251 7 I HN 0.742 nan 8.210 nan 0.000 0.424 8 T N 1.663 116.092 114.554 -0.208 0.000 2.906 8 T HA 0.650 5.001 4.350 0.002 0.000 0.295 8 T C -0.227 174.551 174.700 0.130 0.000 1.061 8 T CA -0.569 61.544 62.100 0.021 0.000 1.000 8 T CB 1.720 70.552 68.868 -0.061 0.000 1.103 8 T HN 0.660 nan 8.240 nan 0.000 0.486 9 T N -0.722 113.983 114.554 0.252 0.000 2.948 9 T HA 0.751 5.102 4.350 0.002 0.000 0.285 9 T C 0.423 175.268 174.700 0.242 0.000 1.019 9 T CA -0.682 61.573 62.100 0.259 0.000 1.013 9 T CB 0.887 69.994 68.868 0.397 0.000 1.117 9 T HN 1.166 nan 8.240 nan 0.000 0.533 10 A N 1.855 124.794 122.820 0.198 0.000 2.450 10 A HA 0.517 4.838 4.320 0.002 0.000 0.255 10 A C 0.769 178.384 177.584 0.051 0.000 1.096 10 A CA -0.869 51.259 52.037 0.151 0.000 0.778 10 A CB -0.848 18.217 19.000 0.109 0.000 1.031 10 A HN 1.020 nan 8.150 nan 0.000 0.494 11 I N 1.317 121.800 120.570 -0.145 0.000 2.294 11 I HA 0.569 4.740 4.170 0.002 0.000 0.295 11 I C 0.556 176.397 176.117 -0.460 0.000 1.098 11 I CA -0.408 60.687 61.300 -0.343 0.000 1.277 11 I CB 0.384 38.090 38.000 -0.490 0.000 1.434 11 I HN 0.550 nan 8.210 nan 0.000 0.498 12 A N 6.016 128.606 122.820 -0.382 0.000 2.332 12 A HA 0.431 4.752 4.320 0.002 0.000 0.258 12 A C -0.543 176.669 177.584 -0.619 0.000 1.087 12 A CA -0.354 51.421 52.037 -0.437 0.000 0.802 12 A CB 0.079 18.920 19.000 -0.265 0.000 1.042 12 A HN 0.703 nan 8.150 nan 0.000 0.489 13 Y N 1.152 121.281 120.300 -0.286 0.000 2.496 13 Y HA 0.268 4.819 4.550 0.002 0.000 0.334 13 Y C -1.495 174.201 175.900 -0.340 0.000 1.080 13 Y CA -1.442 56.501 58.100 -0.262 0.000 1.355 13 Y CB 0.518 38.913 38.460 -0.110 0.000 1.193 13 Y HN 0.453 nan 8.280 nan 0.000 0.523 14 P HA 0.039 nan 4.420 nan 0.000 0.212 14 P C -0.239 177.112 177.300 0.086 0.000 1.816 14 P CA -0.063 62.939 63.100 -0.164 0.000 0.944 14 P CB -0.113 31.488 31.700 -0.165 0.000 1.896 15 N N -0.083 118.700 118.700 0.138 0.000 2.388 15 N HA 0.042 4.783 4.740 0.002 0.000 0.176 15 N C 0.727 176.318 175.510 0.135 0.000 1.062 15 N CA 0.248 53.370 53.050 0.119 0.000 0.895 15 N CB 0.316 38.857 38.487 0.089 0.000 1.018 15 N HN 0.194 nan 8.380 nan 0.000 0.456 16 G N 0.393 109.310 108.800 0.196 0.000 3.085 16 G HA2 0.480 4.441 3.960 0.002 0.000 0.264 16 G HA3 0.480 4.441 3.960 0.002 0.000 0.264 16 G C -1.470 173.498 174.900 0.113 0.000 1.206 16 G CA -0.368 44.816 45.100 0.140 0.000 0.809 16 G HN -0.034 nan 8.290 nan 0.000 0.592 17 V N 2.236 122.130 119.914 -0.033 0.000 2.509 17 V HA 0.342 4.463 4.120 0.002 0.000 0.284 17 V C -1.986 173.891 176.094 -0.362 0.000 1.047 17 V CA -1.106 61.094 62.300 -0.166 0.000 0.952 17 V CB 1.280 33.030 31.823 -0.122 0.000 0.988 17 V HN 0.435 nan 8.190 nan 0.000 0.469 18 P HA 0.068 nan 4.420 nan 0.000 0.262 18 P C -0.232 177.002 177.300 -0.110 0.000 1.182 18 P CA 0.450 63.258 63.100 -0.487 0.000 0.761 18 P CB 0.179 31.423 31.700 -0.760 0.000 0.795 19 H N 1.787 121.117 119.070 0.433 0.000 2.490 19 H HA 0.143 4.700 4.556 0.002 0.000 0.354 19 H C 1.326 176.756 175.328 0.171 0.000 1.365 19 H CA -0.535 55.643 56.048 0.217 0.000 1.413 19 H CB 0.639 30.473 29.762 0.119 0.000 1.631 19 H HN 0.294 nan 8.280 nan 0.000 0.607 20 I N 0.956 121.694 120.570 0.279 0.000 2.394 20 I HA -0.109 4.062 4.170 0.002 0.000 0.251 20 I C 2.246 178.475 176.117 0.187 0.000 1.136 20 I CA 1.496 62.912 61.300 0.195 0.000 1.425 20 I CB -0.660 37.449 38.000 0.181 0.000 1.079 20 I HN 0.752 nan 8.210 nan 0.000 0.425 21 G N -0.877 108.053 108.800 0.218 0.000 2.422 21 G HA2 -0.266 3.695 3.960 0.002 0.000 0.218 21 G HA3 -0.266 3.695 3.960 0.002 0.000 0.218 21 G C 1.414 176.365 174.900 0.086 0.000 1.146 21 G CA 1.204 46.467 45.100 0.272 0.000 0.769 21 G HN 0.534 nan 8.290 nan 0.000 0.547 22 H N 0.588 119.744 119.070 0.144 0.000 2.326 22 H HA 0.144 4.701 4.556 0.002 0.000 0.301 22 H C 2.952 177.934 175.328 -0.576 0.000 1.081 22 H CA 1.112 57.022 56.048 -0.231 0.000 1.334 22 H CB -0.012 29.791 29.762 0.067 0.000 1.385 22 H HN 0.398 nan 8.280 nan 0.000 0.504 23 A N 0.737 123.570 122.820 0.021 0.000 1.908 23 A HA -0.263 4.058 4.320 0.002 0.000 0.218 23 A C 2.126 179.772 177.584 0.104 0.000 1.181 23 A CA 1.739 53.853 52.037 0.130 0.000 0.627 23 A CB -1.017 18.094 19.000 0.186 0.000 0.818 23 A HN 0.552 nan 8.150 nan 0.000 0.445 24 Y N 0.608 120.863 120.300 -0.075 0.000 2.165 24 Y HA -0.217 4.334 4.550 0.001 0.000 0.286 24 Y C 2.261 178.048 175.900 -0.188 0.000 1.155 24 Y CA 2.085 60.112 58.100 -0.122 0.000 1.164 24 Y CB -0.494 37.876 38.460 -0.152 0.000 0.978 24 Y HN 0.554 nan 8.280 nan 0.000 0.513 25 E N -1.264 118.709 120.200 -0.377 0.000 2.072 25 E HA -0.218 4.133 4.350 0.002 0.000 0.191 25 E C 2.130 178.692 176.600 -0.062 0.000 0.985 25 E CA 1.359 57.510 56.400 -0.416 0.000 0.801 25 E CB -0.469 29.081 29.700 -0.250 0.000 0.750 25 E HN 0.692 nan 8.360 nan 0.000 0.452 26 Y N 0.166 120.535 120.300 0.115 0.000 2.200 26 Y HA -0.163 4.388 4.550 0.001 0.000 0.290 26 Y C 2.355 178.366 175.900 0.184 0.000 1.137 26 Y CA 0.390 58.611 58.100 0.202 0.000 1.163 26 Y CB -0.048 38.553 38.460 0.235 0.000 0.988 26 Y HN 0.059 nan 8.280 nan 0.000 0.518 27 I N 0.088 120.813 120.570 0.258 0.000 2.179 27 I HA -0.317 3.854 4.170 0.002 0.000 0.242 27 I C 2.674 178.826 176.117 0.057 0.000 1.088 27 I CA 1.138 62.542 61.300 0.173 0.000 1.357 27 I CB -0.530 37.560 38.000 0.150 0.000 1.051 27 I HN 0.192 nan 8.210 nan 0.000 0.409 28 A N 0.382 123.150 122.820 -0.086 0.000 1.902 28 A HA -0.200 4.121 4.320 0.002 0.000 0.217 28 A C 2.378 179.839 177.584 -0.206 0.000 1.181 28 A CA 2.489 54.358 52.037 -0.280 0.000 0.623 28 A CB -1.101 17.601 19.000 -0.497 0.000 0.818 28 A HN 0.422 nan 8.150 nan 0.000 0.443 29 T N -0.511 114.008 114.554 -0.059 0.000 2.857 29 T HA -0.101 4.250 4.350 0.002 0.000 0.266 29 T C 1.641 176.237 174.700 -0.173 0.000 1.048 29 T CA 1.430 63.490 62.100 -0.066 0.000 1.139 29 T CB -0.373 68.557 68.868 0.103 0.000 0.874 29 T HN 0.596 nan 8.240 nan 0.000 0.455 30 D N 1.435 121.869 120.400 0.056 0.000 2.117 30 D HA -0.039 4.602 4.640 0.002 0.000 0.197 30 D C 2.240 178.581 176.300 0.068 0.000 0.987 30 D CA 1.190 55.267 54.000 0.128 0.000 0.829 30 D CB -0.322 40.675 40.800 0.328 0.000 0.961 30 D HN 0.338 nan 8.370 nan 0.000 0.460 31 A N 0.106 122.977 122.820 0.086 0.000 1.883 31 A HA -0.137 4.184 4.320 0.002 0.000 0.217 31 A C 2.410 180.145 177.584 0.251 0.000 1.186 31 A CA 1.453 53.600 52.037 0.183 0.000 0.624 31 A CB -0.815 18.286 19.000 0.168 0.000 0.822 31 A HN 0.379 nan 8.150 nan 0.000 0.444 32 I N -0.288 120.364 120.570 0.137 0.000 2.252 32 I HA -0.233 3.938 4.170 0.002 0.000 0.245 32 I C 2.934 179.047 176.117 -0.006 0.000 1.102 32 I CA 1.026 62.397 61.300 0.118 0.000 1.385 32 I CB -0.391 37.610 38.000 0.000 0.000 1.064 32 I HN 0.331 nan 8.210 nan 0.000 0.414 33 A N 0.934 123.699 122.820 -0.091 0.000 1.933 33 A HA -0.179 4.142 4.320 0.002 0.000 0.218 33 A C 2.424 179.995 177.584 -0.022 0.000 1.175 33 A CA 1.452 53.426 52.037 -0.105 0.000 0.628 33 A CB -0.520 18.242 19.000 -0.397 0.000 0.814 33 A HN 0.317 nan 8.150 nan 0.000 0.444 34 R N -2.217 118.292 120.500 0.015 0.000 2.090 34 R HA -0.025 4.316 4.340 0.002 0.000 0.228 34 R C 1.977 178.244 176.300 -0.054 0.000 1.110 34 R CA 1.352 57.458 56.100 0.010 0.000 0.973 34 R CB -0.417 29.916 30.300 0.056 0.000 0.869 34 R HN 0.587 nan 8.270 nan 0.000 0.440 35 F N 2.152 121.993 119.950 -0.183 0.000 2.134 35 F HA -0.185 4.343 4.527 0.001 0.000 0.299 35 F C 2.048 177.741 175.800 -0.178 0.000 1.097 35 F CA 1.504 59.360 58.000 -0.240 0.000 1.264 35 F CB 0.164 38.750 39.000 -0.690 0.000 1.001 35 F HN -0.220 nan 8.300 nan 0.000 0.479 36 K N 0.388 120.723 120.400 -0.108 0.000 2.097 36 K HA -0.097 4.223 4.320 0.002 0.000 0.205 36 K C 2.186 178.756 176.600 -0.049 0.000 1.050 36 K CA 1.146 57.291 56.287 -0.237 0.000 0.938 36 K CB -0.448 31.637 32.500 -0.693 0.000 0.718 36 K HN 0.342 nan 8.250 nan 0.000 0.442 37 R N 0.612 121.061 120.500 -0.085 0.000 2.073 37 R HA -0.038 4.303 4.340 0.002 0.000 0.234 37 R C 2.425 178.597 176.300 -0.214 0.000 1.134 37 R CA 1.124 57.182 56.100 -0.071 0.000 0.952 37 R CB -0.432 29.834 30.300 -0.056 0.000 0.850 37 R HN 0.112 nan 8.270 nan 0.000 0.433 38 L N 0.234 121.181 121.223 -0.461 0.000 2.376 38 L HA -0.108 4.233 4.340 0.002 0.000 0.219 38 L C 1.443 177.823 176.870 -0.816 0.000 1.133 38 L CA 0.715 55.039 54.840 -0.861 0.000 0.816 38 L CB -0.172 40.937 42.059 -1.584 0.000 0.933 38 L HN 0.073 nan 8.230 nan 0.000 0.449 39 D N 0.019 120.175 120.400 -0.406 0.000 2.339 39 D HA 0.110 4.751 4.640 0.002 0.000 0.217 39 D C 1.255 177.537 176.300 -0.029 0.000 1.050 39 D CA 0.667 54.653 54.000 -0.023 0.000 0.856 39 D CB 0.309 41.182 40.800 0.123 0.000 0.922 39 D HN 0.234 nan 8.370 nan 0.000 0.518 40 G N 0.142 108.891 108.800 -0.084 0.000 2.203 40 G HA2 -0.263 3.698 3.960 0.002 0.000 0.231 40 G HA3 -0.263 3.698 3.960 0.002 0.000 0.231 40 G C -0.335 174.456 174.900 -0.182 0.000 1.058 40 G CA -0.246 44.774 45.100 -0.134 0.000 0.781 40 G HN 0.279 nan 8.290 nan 0.000 0.496 41 Y N -0.277 119.998 120.300 -0.042 0.000 2.457 41 Y HA 0.543 5.093 4.550 0.001 0.000 0.333 41 Y C 0.482 176.432 175.900 0.083 0.000 1.119 41 Y CA -0.871 57.248 58.100 0.030 0.000 1.143 41 Y CB 1.451 39.926 38.460 0.025 0.000 1.230 41 Y HN 0.136 nan 8.280 nan 0.000 0.469 42 D N 1.624 122.210 120.400 0.310 0.000 2.393 42 D HA 0.280 4.921 4.640 0.002 0.000 0.232 42 D C -1.316 175.263 176.300 0.464 0.000 1.192 42 D CA 0.042 54.229 54.000 0.311 0.000 0.882 42 D CB 0.328 41.271 40.800 0.238 0.000 1.038 42 D HN 0.191 nan 8.370 nan 0.000 0.499 43 V N 5.181 125.320 119.914 0.375 0.000 2.370 43 V HA 0.387 4.508 4.120 0.002 0.000 0.279 43 V C 0.431 176.675 176.094 0.250 0.000 1.029 43 V CA -0.773 61.753 62.300 0.376 0.000 0.870 43 V CB 1.261 33.263 31.823 0.298 0.000 0.984 43 V HN 0.427 nan 8.190 nan 0.000 0.451 44 R N 3.856 124.435 120.500 0.132 0.000 2.338 44 R HA 0.442 4.783 4.340 0.002 0.000 0.317 44 R C -1.676 174.827 176.300 0.338 0.000 0.968 44 R CA -0.580 55.501 56.100 -0.031 0.000 0.849 44 R CB 0.956 30.789 30.300 -0.779 0.000 1.128 44 R HN 0.643 nan 8.270 nan 0.000 0.448 45 Y N 6.001 126.410 120.300 0.181 0.000 2.363 45 Y HA 0.396 4.948 4.550 0.002 0.000 0.325 45 Y C -1.897 174.142 175.900 0.233 0.000 0.984 45 Y CA -1.590 56.637 58.100 0.212 0.000 1.248 45 Y CB 0.940 39.523 38.460 0.205 0.000 1.116 45 Y HN 0.581 nan 8.280 nan 0.000 0.470 46 L N 5.482 126.960 121.223 0.424 0.000 2.309 46 L HA 0.804 5.145 4.340 0.002 0.000 0.282 46 L C -0.291 176.599 176.870 0.034 0.000 1.036 46 L CA 0.153 55.108 54.840 0.193 0.000 0.806 46 L CB 1.954 44.207 42.059 0.324 0.000 1.220 46 L HN 0.751 nan 8.230 nan 0.000 0.429 47 T N 2.314 116.728 114.554 -0.233 0.000 2.787 47 T HA 0.899 5.250 4.350 0.002 0.000 0.297 47 T C -0.532 173.686 174.700 -0.802 0.000 1.221 47 T CA 0.059 61.917 62.100 -0.403 0.000 1.006 47 T CB 1.393 69.954 68.868 -0.512 0.000 1.328 47 T HN 1.074 nan 8.240 nan 0.000 0.509 48 G N 0.730 108.916 108.800 -1.023 0.000 2.441 48 G HA2 0.442 4.403 3.960 0.002 0.000 0.222 48 G HA3 0.442 4.403 3.960 0.002 0.000 0.222 48 G C -0.760 173.557 174.900 -0.971 0.000 1.254 48 G CA 0.315 44.428 45.100 -1.645 0.000 0.959 48 G HN 1.450 nan 8.290 nan 0.000 0.474 49 T N -1.933 112.159 114.554 -0.772 0.000 2.903 49 T HA 0.632 4.983 4.350 0.002 0.000 0.299 49 T C -1.896 172.480 174.700 -0.540 0.000 1.093 49 T CA -0.362 61.394 62.100 -0.574 0.000 1.002 49 T CB 2.622 71.239 68.868 -0.419 0.000 1.127 49 T HN 0.582 nan 8.240 nan 0.000 0.488 50 D N 1.633 121.705 120.400 -0.545 0.000 2.472 50 D HA 0.331 4.971 4.640 0.002 0.000 0.234 50 D C 1.284 177.398 176.300 -0.311 0.000 1.088 50 D CA -0.784 52.896 54.000 -0.532 0.000 0.882 50 D CB 0.946 41.288 40.800 -0.763 0.000 1.037 50 D HN 0.501 nan 8.370 nan 0.000 0.520 51 V N 1.085 120.793 119.914 -0.343 0.000 3.235 51 V HA 0.216 4.337 4.120 0.002 0.000 0.259 51 V C 0.692 176.775 176.094 -0.017 0.000 1.133 51 V CA 0.661 62.867 62.300 -0.157 0.000 1.128 51 V CB -1.088 30.647 31.823 -0.146 0.000 0.757 51 V HN 0.386 nan 8.190 nan 0.000 0.469 52 H N 0.560 119.541 119.070 -0.149 0.000 2.497 52 H HA 0.722 5.279 4.556 0.001 0.000 0.348 52 H C 0.766 176.060 175.328 -0.057 0.000 1.335 52 H CA 0.213 56.026 56.048 -0.392 0.000 1.395 52 H CB 1.102 30.508 29.762 -0.594 0.000 1.658 52 H HN 0.604 nan 8.280 nan 0.000 0.613 53 G N -0.428 108.455 108.800 0.138 0.000 2.555 53 G HA2 -0.185 3.776 3.960 0.002 0.000 0.686 53 G HA3 -0.185 3.776 3.960 0.002 0.000 0.686 53 G C 0.066 174.969 174.900 0.004 0.000 1.275 53 G CA -0.408 44.759 45.100 0.112 0.000 0.871 53 G HN 0.602 nan 8.290 nan 0.000 0.603 54 Q N -0.331 119.298 119.800 -0.285 0.000 2.172 54 Q HA -0.020 4.321 4.340 0.002 0.000 0.200 54 Q C 2.612 178.523 176.000 -0.149 0.000 0.964 54 Q CA 1.530 57.111 55.803 -0.371 0.000 0.855 54 Q CB -0.011 28.483 28.738 -0.407 0.000 0.918 54 Q HN 0.598 nan 8.270 nan 0.000 0.444 55 K N 0.177 120.489 120.400 -0.147 0.000 2.063 55 K HA -0.160 4.161 4.320 0.002 0.000 0.208 55 K C 1.972 178.517 176.600 -0.091 0.000 1.048 55 K CA 1.215 57.402 56.287 -0.165 0.000 0.928 55 K CB 0.132 32.412 32.500 -0.366 0.000 0.713 55 K HN 0.130 nan 8.250 nan 0.000 0.442 56 M N -0.020 119.568 119.600 -0.021 0.000 2.156 56 M HA -0.041 4.440 4.480 0.002 0.000 0.264 56 M C 2.342 178.654 176.300 0.020 0.000 1.067 56 M CA 1.398 56.745 55.300 0.079 0.000 1.131 56 M CB -0.830 31.946 32.600 0.293 0.000 1.368 56 M HN 0.258 nan 8.290 nan 0.000 0.416 57 A N -0.101 122.743 122.820 0.040 0.000 1.930 57 A HA -0.150 4.171 4.320 0.002 0.000 0.217 57 A C 2.078 179.614 177.584 -0.079 0.000 1.175 57 A CA 1.489 53.480 52.037 -0.076 0.000 0.627 57 A CB -0.567 18.445 19.000 0.020 0.000 0.815 57 A HN 0.547 nan 8.150 nan 0.000 0.443 58 E N -0.796 119.369 120.200 -0.058 0.000 2.072 58 E HA -0.105 4.246 4.350 0.002 0.000 0.190 58 E C 2.019 178.596 176.600 -0.037 0.000 0.982 58 E CA 1.529 57.902 56.400 -0.044 0.000 0.803 58 E CB -0.234 29.444 29.700 -0.037 0.000 0.755 58 E HN 0.607 nan 8.360 nan 0.000 0.453 59 T N 0.966 115.500 114.554 -0.034 0.000 2.833 59 T HA -0.121 4.230 4.350 0.002 0.000 0.269 59 T C 1.946 176.625 174.700 -0.034 0.000 1.054 59 T CA 1.064 63.152 62.100 -0.021 0.000 1.135 59 T CB -0.118 68.748 68.868 -0.004 0.000 0.869 59 T HN 0.198 nan 8.240 nan 0.000 0.466 60 A N 1.417 124.198 122.820 -0.065 0.000 1.897 60 A HA 0.307 4.628 4.320 0.002 0.000 0.215 60 A C 2.635 180.172 177.584 -0.078 0.000 1.181 60 A CA 1.498 53.479 52.037 -0.093 0.000 0.620 60 A CB -0.989 17.905 19.000 -0.176 0.000 0.821 60 A HN 0.497 nan 8.150 nan 0.000 0.443 61 A N -0.422 122.356 122.820 -0.070 0.000 1.968 61 A HA -0.090 4.231 4.320 0.002 0.000 0.217 61 A C 2.095 179.661 177.584 -0.031 0.000 1.169 61 A CA 1.775 53.783 52.037 -0.049 0.000 0.638 61 A CB -0.362 18.614 19.000 -0.039 0.000 0.812 61 A HN 0.515 nan 8.150 nan 0.000 0.446 62 K N -0.422 119.962 120.400 -0.025 0.000 2.155 62 K HA -0.083 4.237 4.320 0.002 0.000 0.203 62 K C 1.643 178.235 176.600 -0.013 0.000 1.052 62 K CA 1.403 57.681 56.287 -0.014 0.000 0.948 62 K CB -0.043 32.452 32.500 -0.009 0.000 0.728 62 K HN 0.558 nan 8.250 nan 0.000 0.448 63 E N -0.647 119.542 120.200 -0.019 0.000 2.479 63 E HA 0.032 4.383 4.350 0.002 0.000 0.193 63 E C 0.047 176.634 176.600 -0.022 0.000 1.049 63 E CA 0.301 56.691 56.400 -0.017 0.000 0.870 63 E CB 0.296 29.987 29.700 -0.015 0.000 0.944 63 E HN 0.506 nan 8.360 nan 0.000 0.492 64 G N 2.038 110.821 108.800 -0.027 0.000 2.273 64 G HA2 -0.274 3.687 3.960 0.002 0.000 0.280 64 G HA3 -0.274 3.687 3.960 0.002 0.000 0.280 64 G C 0.124 175.002 174.900 -0.036 0.000 1.047 64 G CA 0.950 46.033 45.100 -0.029 0.000 0.869 64 G HN 0.431 nan 8.290 nan 0.000 0.502 65 I N -3.965 116.574 120.570 -0.051 0.000 2.934 65 I HA 0.814 4.985 4.170 0.002 0.000 0.306 65 I C -2.496 173.562 176.117 -0.098 0.000 1.110 65 I CA -3.479 57.784 61.300 -0.062 0.000 1.019 65 I CB 1.867 39.835 38.000 -0.053 0.000 1.227 65 I HN -0.145 nan 8.210 nan 0.000 0.434 66 P HA 0.120 nan 4.420 nan 0.000 0.268 66 P C 0.359 177.497 177.300 -0.270 0.000 1.208 66 P CA -0.045 62.953 63.100 -0.170 0.000 0.777 66 P CB 0.928 32.549 31.700 -0.132 0.000 0.875 67 A N 2.775 125.308 122.820 -0.478 0.000 1.933 67 A HA -0.122 4.199 4.320 0.002 0.000 0.218 67 A C 2.077 179.219 177.584 -0.736 0.000 1.175 67 A CA 1.994 53.548 52.037 -0.804 0.000 0.628 67 A CB -1.546 16.485 19.000 -1.614 0.000 0.814 67 A HN 0.554 nan 8.150 nan 0.000 0.444 68 A N -0.547 121.908 122.820 -0.610 0.000 2.015 68 A HA -0.108 4.213 4.320 0.002 0.000 0.219 68 A C 1.962 179.514 177.584 -0.054 0.000 1.163 68 A CA 1.641 53.580 52.037 -0.164 0.000 0.646 68 A CB -0.390 18.610 19.000 0.001 0.000 0.806 68 A HN 0.673 nan 8.150 nan 0.000 0.448 69 E N -0.635 119.505 120.200 -0.099 0.000 2.072 69 E HA -0.137 4.214 4.350 0.002 0.000 0.190 69 E C 1.841 178.420 176.600 -0.034 0.000 0.982 69 E CA 0.986 57.356 56.400 -0.050 0.000 0.803 69 E CB -0.144 29.523 29.700 -0.056 0.000 0.755 69 E HN 0.454 nan 8.360 nan 0.000 0.453 70 L N 0.582 121.768 121.223 -0.061 0.000 2.141 70 L HA -0.034 4.307 4.340 0.002 0.000 0.209 70 L C 2.168 179.051 176.870 0.021 0.000 1.094 70 L CA 1.797 56.622 54.840 -0.024 0.000 0.763 70 L CB -0.450 41.580 42.059 -0.049 0.000 0.908 70 L HN 0.173 nan 8.230 nan 0.000 0.437 71 A N -0.079 122.765 122.820 0.039 0.000 1.865 71 A HA -0.275 4.046 4.320 0.002 0.000 0.217 71 A C 2.533 180.161 177.584 0.073 0.000 1.191 71 A CA 2.024 54.123 52.037 0.104 0.000 0.623 71 A CB -0.680 18.461 19.000 0.235 0.000 0.826 71 A HN 0.530 nan 8.150 nan 0.000 0.444 72 R N -0.734 119.803 120.500 0.061 0.000 2.062 72 R HA -0.105 4.236 4.340 0.002 0.000 0.231 72 R C 2.470 178.795 176.300 0.042 0.000 1.136 72 R CA 1.467 57.596 56.100 0.049 0.000 0.948 72 R CB -0.396 29.927 30.300 0.038 0.000 0.845 72 R HN 0.501 nan 8.270 nan 0.000 0.430 73 R N 0.162 120.683 120.500 0.034 0.000 2.094 73 R HA -0.143 4.198 4.340 0.002 0.000 0.239 73 R C 1.603 177.937 176.300 0.056 0.000 1.137 73 R CA 2.254 58.374 56.100 0.032 0.000 0.943 73 R CB -0.258 30.054 30.300 0.021 0.000 0.850 73 R HN 0.321 nan 8.270 nan 0.000 0.433 74 N N -0.200 118.551 118.700 0.084 0.000 2.354 74 N HA -0.042 4.699 4.740 0.002 0.000 0.179 74 N C 1.624 177.281 175.510 0.246 0.000 1.021 74 N CA 1.084 54.229 53.050 0.158 0.000 0.887 74 N CB -0.054 38.533 38.487 0.166 0.000 0.974 74 N HN 0.102 nan 8.380 nan 0.000 0.437 75 S N 0.656 116.446 115.700 0.150 0.000 2.387 75 S HA -0.064 4.407 4.470 0.002 0.000 0.226 75 S C 1.070 175.732 174.600 0.102 0.000 1.026 75 S CA 0.807 59.109 58.200 0.170 0.000 0.972 75 S CB -0.123 63.154 63.200 0.128 0.000 0.814 75 S HN 0.295 nan 8.310 nan 0.000 0.477 76 D N 1.198 121.620 120.400 0.036 0.000 2.144 76 D HA -0.057 4.584 4.640 0.002 0.000 0.199 76 D C 1.957 178.233 176.300 -0.041 0.000 0.984 76 D CA 0.675 54.650 54.000 -0.040 0.000 0.834 76 D CB -0.388 40.401 40.800 -0.020 0.000 0.955 76 D HN 0.206 nan 8.370 nan 0.000 0.465 77 V N 0.308 120.238 119.914 0.026 0.000 2.307 77 V HA -0.204 3.916 4.120 0.002 0.000 0.245 77 V C 2.121 178.191 176.094 -0.040 0.000 1.045 77 V CA 1.191 63.486 62.300 -0.009 0.000 1.024 77 V CB -0.566 31.256 31.823 -0.002 0.000 0.651 77 V HN 0.072 nan 8.190 nan 0.000 0.449 78 F N 0.183 120.106 119.950 -0.046 0.000 2.171 78 F HA -0.198 4.330 4.527 0.001 0.000 0.300 78 F C 2.638 178.347 175.800 -0.152 0.000 1.090 78 F CA 2.093 60.089 58.000 -0.007 0.000 1.293 78 F CB -0.291 38.770 39.000 0.102 0.000 1.013 78 F HN 0.123 nan 8.300 nan 0.000 0.486 79 Q N 0.020 119.638 119.800 -0.303 0.000 2.123 79 Q HA -0.152 4.189 4.340 0.002 0.000 0.199 79 Q C 2.328 178.142 176.000 -0.310 0.000 0.966 79 Q CA 1.196 56.504 55.803 -0.825 0.000 0.845 79 Q CB 0.007 28.031 28.738 -1.190 0.000 0.907 79 Q HN 0.311 nan 8.270 nan 0.000 0.439 80 R N -0.024 120.371 120.500 -0.175 0.000 2.115 80 R HA -0.123 4.218 4.340 0.002 0.000 0.230 80 R C 2.381 178.661 176.300 -0.034 0.000 1.111 80 R CA 0.941 56.992 56.100 -0.081 0.000 0.976 80 R CB -0.286 29.976 30.300 -0.064 0.000 0.870 80 R HN 0.267 nan 8.270 nan 0.000 0.445 81 L N 1.445 122.645 121.223 -0.038 0.000 2.012 81 L HA -0.222 4.119 4.340 0.002 0.000 0.210 81 L C 2.117 179.034 176.870 0.079 0.000 1.073 81 L CA 1.807 56.655 54.840 0.013 0.000 0.748 81 L CB -0.272 41.781 42.059 -0.010 0.000 0.891 81 L HN 0.130 nan 8.230 nan 0.000 0.431 82 Q N -0.606 119.237 119.800 0.071 0.000 2.167 82 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 82 Q C 2.091 178.208 176.000 0.193 0.000 0.970 82 Q CA 1.778 57.667 55.803 0.144 0.000 0.855 82 Q CB -0.155 28.624 28.738 0.068 0.000 0.911 82 Q HN 0.680 nan 8.270 nan 0.000 0.438 83 E N 0.974 121.253 120.200 0.132 0.000 2.072 83 E HA -0.190 4.161 4.350 0.002 0.000 0.191 83 E C 1.939 178.574 176.600 0.058 0.000 0.985 83 E CA 0.936 57.382 56.400 0.078 0.000 0.801 83 E CB 0.016 29.733 29.700 0.029 0.000 0.750 83 E HN 0.169 nan 8.360 nan 0.000 0.452 84 K N 1.101 121.536 120.400 0.059 0.000 2.097 84 K HA -0.091 4.230 4.320 0.002 0.000 0.205 84 K C 1.789 178.442 176.600 0.089 0.000 1.050 84 K CA 0.812 57.135 56.287 0.060 0.000 0.938 84 K CB 0.026 32.556 32.500 0.049 0.000 0.718 84 K HN 0.068 nan 8.250 nan 0.000 0.442 85 L N 1.158 122.454 121.223 0.122 0.000 2.610 85 L HA -0.002 4.339 4.340 0.002 0.000 0.232 85 L C 0.299 177.261 176.870 0.152 0.000 1.149 85 L CA 0.015 54.948 54.840 0.156 0.000 0.872 85 L CB -0.654 41.533 42.059 0.213 0.000 0.992 85 L HN 0.411 nan 8.230 nan 0.000 0.447 86 N N 0.947 119.718 118.700 0.118 0.000 2.738 86 N HA -0.196 4.545 4.740 0.002 0.000 0.249 86 N C -0.418 175.165 175.510 0.122 0.000 1.047 86 N CA 0.301 53.406 53.050 0.092 0.000 0.707 86 N CB -0.822 37.714 38.487 0.082 0.000 0.937 86 N HN 0.063 nan 8.380 nan 0.000 0.545 87 I N 0.869 121.538 120.570 0.165 0.000 2.416 87 I HA 0.061 4.232 4.170 0.002 0.000 0.288 87 I C 1.238 177.399 176.117 0.073 0.000 1.051 87 I CA 0.003 61.453 61.300 0.250 0.000 1.375 87 I CB 0.690 38.927 38.000 0.395 0.000 1.407 87 I HN 0.406 nan 8.210 nan 0.000 0.516 88 S N 6.466 122.265 115.700 0.165 0.000 2.849 88 S HA 0.212 4.683 4.470 0.002 0.000 0.244 88 S C 0.012 174.652 174.600 0.067 0.000 1.297 88 S CA -0.824 57.400 58.200 0.040 0.000 1.241 88 S CB -1.310 61.968 63.200 0.130 0.000 0.958 88 S HN 0.372 nan 8.310 nan 0.000 0.489 89 F N 0.151 120.020 119.950 -0.136 0.000 2.459 89 F HA 0.488 5.016 4.527 0.001 0.000 0.346 89 F C 0.810 176.553 175.800 -0.094 0.000 1.128 89 F CA -1.094 56.662 58.000 -0.407 0.000 1.268 89 F CB 0.417 39.071 39.000 -0.577 0.000 1.161 89 F HN 0.013 nan 8.300 nan 0.000 0.583 90 D N 0.679 121.175 120.400 0.159 0.000 2.183 90 D HA -0.023 4.618 4.640 0.002 0.000 0.205 90 D C 0.480 176.904 176.300 0.205 0.000 0.962 90 D CA 1.083 55.163 54.000 0.132 0.000 0.849 90 D CB 0.182 41.056 40.800 0.124 0.000 0.978 90 D HN 0.530 nan 8.370 nan 0.000 0.488 91 R N -0.190 120.480 120.500 0.283 0.000 2.564 91 R HA 0.205 4.546 4.340 0.002 0.000 0.284 91 R C -1.824 174.576 176.300 0.168 0.000 1.031 91 R CA -0.592 55.660 56.100 0.254 0.000 0.904 91 R CB 1.348 31.726 30.300 0.131 0.000 1.199 91 R HN -0.187 nan 8.270 nan 0.000 0.443 92 F N 6.388 126.315 119.950 -0.037 0.000 2.351 92 F HA 0.368 4.896 4.527 0.002 0.000 0.362 92 F C -0.144 175.533 175.800 -0.204 0.000 1.131 92 F CA -0.536 57.247 58.000 -0.361 0.000 1.187 92 F CB 0.309 39.017 39.000 -0.486 0.000 1.434 92 F HN 0.446 nan 8.300 nan 0.000 0.553 93 I N 5.966 126.285 120.570 -0.419 0.000 2.638 93 I HA 0.339 4.510 4.170 0.002 0.000 0.286 93 I C -0.568 175.297 176.117 -0.419 0.000 1.088 93 I CA -0.291 60.824 61.300 -0.308 0.000 1.397 93 I CB 0.366 38.211 38.000 -0.259 0.000 1.414 93 I HN 0.554 nan 8.210 nan 0.000 0.566 94 R N 3.451 123.785 120.500 -0.278 0.000 2.575 94 R HA 0.242 4.583 4.340 0.002 0.000 0.293 94 R C 0.706 176.793 176.300 -0.355 0.000 0.983 94 R CA -0.366 55.560 56.100 -0.290 0.000 0.887 94 R CB 1.626 31.856 30.300 -0.116 0.000 1.184 94 R HN 0.711 nan 8.270 nan 0.000 0.445 95 T N -2.312 111.934 114.554 -0.514 0.000 3.077 95 T HA -0.164 4.187 4.350 0.002 0.000 0.269 95 T C 1.456 176.018 174.700 -0.229 0.000 1.146 95 T CA 1.330 63.050 62.100 -0.635 0.000 1.091 95 T CB -0.171 68.312 68.868 -0.642 0.000 0.892 95 T HN 0.550 nan 8.240 nan 0.000 0.533 96 S N 0.146 115.742 115.700 -0.173 0.000 2.562 96 S HA 0.087 4.558 4.470 0.002 0.000 0.221 96 S C 0.212 174.929 174.600 0.195 0.000 0.975 96 S CA -0.496 57.776 58.200 0.119 0.000 0.918 96 S CB -0.312 62.925 63.200 0.062 0.000 0.772 96 S HN 0.358 nan 8.310 nan 0.000 0.531 97 D N 2.135 122.608 120.400 0.121 0.000 2.423 97 D HA 0.441 5.082 4.640 0.002 0.000 0.238 97 D C 1.315 177.725 176.300 0.182 0.000 1.142 97 D CA 0.515 54.581 54.000 0.110 0.000 0.884 97 D CB 0.957 41.799 40.800 0.070 0.000 1.199 97 D HN 0.231 nan 8.370 nan 0.000 0.438 98 A N 2.720 125.579 122.820 0.065 0.000 1.902 98 A HA -0.204 4.117 4.320 0.002 0.000 0.217 98 A C 1.628 179.273 177.584 0.103 0.000 1.181 98 A CA 1.736 53.784 52.037 0.017 0.000 0.623 98 A CB -0.366 18.614 19.000 -0.034 0.000 0.818 98 A HN 0.705 nan 8.150 nan 0.000 0.443 99 D N -1.318 119.143 120.400 0.103 0.000 2.310 99 D HA -0.193 4.448 4.640 0.002 0.000 0.212 99 D C 1.488 177.873 176.300 0.142 0.000 0.965 99 D CA 1.587 55.645 54.000 0.097 0.000 0.879 99 D CB -0.732 40.116 40.800 0.080 0.000 0.921 99 D HN 0.655 nan 8.370 nan 0.000 0.510 100 H N -0.880 118.250 119.070 0.101 0.000 2.403 100 H HA -0.025 4.532 4.556 0.001 0.000 0.298 100 H C 1.365 176.741 175.328 0.080 0.000 1.059 100 H CA 1.175 57.268 56.048 0.075 0.000 1.363 100 H CB -0.267 29.513 29.762 0.030 0.000 1.410 100 H HN -0.006 nan 8.280 nan 0.000 0.528 101 Y N 1.171 121.453 120.300 -0.029 0.000 2.165 101 Y HA -0.188 4.363 4.550 0.002 0.000 0.286 101 Y C 2.398 178.223 175.900 -0.126 0.000 1.155 101 Y CA 1.672 59.717 58.100 -0.092 0.000 1.164 101 Y CB 0.020 38.453 38.460 -0.045 0.000 0.978 101 Y HN 0.347 nan 8.280 nan 0.000 0.513 102 E N -0.612 119.625 120.200 0.062 0.000 2.106 102 E HA -0.144 4.207 4.350 0.002 0.000 0.192 102 E C 2.413 178.974 176.600 -0.066 0.000 0.984 102 E CA 1.024 57.413 56.400 -0.019 0.000 0.806 102 E CB -0.493 29.189 29.700 -0.030 0.000 0.750 102 E HN 0.451 nan 8.360 nan 0.000 0.458 103 A N 1.197 123.985 122.820 -0.052 0.000 1.897 103 A HA -0.092 4.229 4.320 0.002 0.000 0.215 103 A C 2.484 180.093 177.584 0.041 0.000 1.181 103 A CA 1.458 53.535 52.037 0.068 0.000 0.620 103 A CB -0.363 18.731 19.000 0.157 0.000 0.821 103 A HN 0.144 nan 8.150 nan 0.000 0.443 104 S N -0.136 115.442 115.700 -0.204 0.000 2.383 104 S HA -0.124 4.347 4.470 0.002 0.000 0.227 104 S C 1.885 176.447 174.600 -0.064 0.000 1.026 104 S CA 1.621 59.699 58.200 -0.204 0.000 0.981 104 S CB -0.197 62.767 63.200 -0.394 0.000 0.818 104 S HN 0.622 nan 8.310 nan 0.000 0.472 105 K N 1.164 121.510 120.400 -0.090 0.000 2.288 105 K HA 0.128 4.449 4.320 0.002 0.000 0.201 105 K C 2.218 178.839 176.600 0.036 0.000 1.048 105 K CA 0.854 57.108 56.287 -0.055 0.000 0.956 105 K CB -0.166 32.276 32.500 -0.097 0.000 0.746 105 K HN 0.317 nan 8.250 nan 0.000 0.461 106 A N 1.384 124.220 122.820 0.028 0.000 1.874 106 A HA -0.083 4.238 4.320 0.002 0.000 0.214 106 A C 2.071 179.748 177.584 0.155 0.000 1.189 106 A CA 0.853 52.902 52.037 0.020 0.000 0.615 106 A CB -0.418 18.474 19.000 -0.179 0.000 0.830 106 A HN 0.275 nan 8.150 nan 0.000 0.443 107 I N -1.365 119.369 120.570 0.274 0.000 2.394 107 I HA -0.215 3.956 4.170 0.002 0.000 0.251 107 I C 2.368 178.554 176.117 0.114 0.000 1.136 107 I CA 1.161 62.587 61.300 0.209 0.000 1.425 107 I CB -0.136 37.935 38.000 0.118 0.000 1.079 107 I HN 0.710 nan 8.210 nan 0.000 0.425 108 W N 2.118 123.381 121.300 -0.061 0.000 2.355 108 W HA -0.279 4.382 4.660 0.002 0.000 0.309 108 W C 2.421 178.908 176.519 -0.053 0.000 1.206 108 W CA 1.934 59.221 57.345 -0.096 0.000 1.284 108 W CB -0.358 29.019 29.460 -0.137 0.000 1.145 108 W HN 0.137 nan 8.180 nan 0.000 0.502 109 K N 0.517 121.065 120.400 0.246 0.000 2.057 109 K HA -0.216 4.105 4.320 0.002 0.000 0.207 109 K C 2.319 178.960 176.600 0.068 0.000 1.049 109 K CA 1.666 58.042 56.287 0.147 0.000 0.931 109 K CB -0.291 32.268 32.500 0.097 0.000 0.714 109 K HN 0.022 nan 8.250 nan 0.000 0.440 110 R N 0.036 120.578 120.500 0.070 0.000 2.083 110 R HA -0.121 4.220 4.340 0.002 0.000 0.237 110 R C 2.457 178.787 176.300 0.051 0.000 1.137 110 R CA 2.243 58.383 56.100 0.067 0.000 0.951 110 R CB -0.269 30.092 30.300 0.103 0.000 0.851 110 R HN 0.300 nan 8.270 nan 0.000 0.434 111 M N -0.461 119.146 119.600 0.011 0.000 2.175 111 M HA -0.088 4.393 4.480 0.002 0.000 0.264 111 M C 2.442 178.734 176.300 -0.014 0.000 1.063 111 M CA 1.522 56.834 55.300 0.021 0.000 1.119 111 M CB -0.161 32.412 32.600 -0.044 0.000 1.377 111 M HN 0.246 nan 8.290 nan 0.000 0.415 112 A N 0.317 123.078 122.820 -0.098 0.000 1.929 112 A HA -0.144 4.177 4.320 0.002 0.000 0.216 112 A C 1.602 179.196 177.584 0.016 0.000 1.176 112 A CA 1.731 53.727 52.037 -0.068 0.000 0.628 112 A CB -0.542 18.416 19.000 -0.071 0.000 0.816 112 A HN 0.348 nan 8.150 nan 0.000 0.444 113 D N 0.216 120.634 120.400 0.031 0.000 2.219 113 D HA 0.027 4.667 4.640 0.002 0.000 0.205 113 D C 1.970 178.298 176.300 0.046 0.000 0.970 113 D CA 1.280 55.305 54.000 0.041 0.000 0.851 113 D CB -0.297 40.528 40.800 0.042 0.000 0.943 113 D HN 0.427 nan 8.370 nan 0.000 0.488 114 A N -0.156 122.699 122.820 0.058 0.000 2.168 114 A HA 0.331 4.652 4.320 0.002 0.000 0.215 114 A C 1.798 179.419 177.584 0.062 0.000 1.152 114 A CA 1.245 53.325 52.037 0.073 0.000 0.716 114 A CB -0.342 18.726 19.000 0.114 0.000 0.794 114 A HN 0.273 nan 8.150 nan 0.000 0.465 115 G N -0.947 107.886 108.800 0.055 0.000 2.132 115 G HA2 -0.191 3.770 3.960 0.002 0.000 0.228 115 G HA3 -0.191 3.770 3.960 0.002 0.000 0.228 115 G C 0.190 175.126 174.900 0.059 0.000 1.000 115 G CA 0.411 45.540 45.100 0.049 0.000 0.693 115 G HN 0.443 nan 8.290 nan 0.000 0.515 116 D N -0.201 120.243 120.400 0.073 0.000 2.349 116 D HA 0.200 4.841 4.640 0.002 0.000 0.214 116 D C 1.133 177.480 176.300 0.079 0.000 1.063 116 D CA 0.373 54.403 54.000 0.050 0.000 0.847 116 D CB 0.658 41.512 40.800 0.091 0.000 0.933 116 D HN 0.528 nan 8.370 nan 0.000 0.513 117 I N 1.386 122.002 120.570 0.078 0.000 2.406 117 I HA 0.242 4.413 4.170 0.002 0.000 0.290 117 I C -0.884 175.360 176.117 0.211 0.000 0.999 117 I CA -1.124 60.197 61.300 0.036 0.000 1.124 117 I CB 1.291 39.141 38.000 -0.249 0.000 1.289 117 I HN -0.165 nan 8.210 nan 0.000 0.441 118 Y N 4.668 125.071 120.300 0.172 0.000 2.553 118 Y HA 0.721 5.272 4.550 0.001 0.000 0.347 118 Y C -1.412 174.609 175.900 0.203 0.000 1.019 118 Y CA -1.684 56.518 58.100 0.171 0.000 1.032 118 Y CB 1.127 39.623 38.460 0.060 0.000 1.284 118 Y HN 0.398 nan 8.280 nan 0.000 0.466 119 L N 3.395 124.712 121.223 0.156 0.000 2.319 119 L HA 0.577 4.918 4.340 0.002 0.000 0.280 119 L C -1.086 175.795 176.870 0.019 0.000 1.099 119 L CA 0.657 55.395 54.840 -0.170 0.000 0.828 119 L CB 0.534 42.404 42.059 -0.315 0.000 1.150 119 L HN 0.852 nan 8.230 nan 0.000 0.442 120 D N 3.222 123.622 120.400 0.000 0.000 2.706 120 D HA 0.483 5.124 4.640 0.002 0.000 0.225 120 D C -1.276 175.087 176.300 0.106 0.000 1.241 120 D CA -0.176 53.836 54.000 0.020 0.000 0.784 120 D CB 1.955 42.699 40.800 -0.093 0.000 1.521 120 D HN 0.719 nan 8.370 nan 0.000 0.461 121 A N 2.366 125.219 122.820 0.055 0.000 2.451 121 A HA 0.334 4.655 4.320 0.002 0.000 0.266 121 A C -0.812 176.884 177.584 0.186 0.000 1.119 121 A CA -0.020 52.074 52.037 0.095 0.000 0.786 121 A CB -0.319 18.695 19.000 0.024 0.000 1.061 121 A HN 0.451 nan 8.150 nan 0.000 0.503 122 Y N 2.489 122.880 120.300 0.152 0.000 2.313 122 Y HA 0.504 5.055 4.550 0.002 0.000 0.332 122 Y C -0.047 175.816 175.900 -0.062 0.000 1.071 122 Y CA -0.185 58.009 58.100 0.157 0.000 1.169 122 Y CB 0.928 39.428 38.460 0.067 0.000 1.192 122 Y HN 0.602 nan 8.280 nan 0.000 0.487 123 K N 4.980 124.847 120.400 -0.888 0.000 2.613 123 K HA 0.696 5.017 4.320 0.002 0.000 0.248 123 K C -0.783 175.016 176.600 -1.335 0.000 0.959 123 K CA -0.582 55.096 56.287 -1.014 0.000 0.855 123 K CB 1.626 33.877 32.500 -0.416 0.000 1.143 123 K HN 0.950 nan 8.250 nan 0.000 0.437 124 G N 1.889 109.664 108.800 -1.707 0.000 2.320 124 G HA2 0.252 4.213 3.960 0.002 0.000 0.296 124 G HA3 0.252 4.213 3.960 0.002 0.000 0.296 124 G C -2.095 172.476 174.900 -0.548 0.000 1.306 124 G CA -1.061 43.471 45.100 -0.947 0.000 0.836 124 G HN 0.358 nan 8.290 nan 0.000 0.517 125 W N -0.473 120.988 121.300 0.269 0.000 2.381 125 W HA 0.659 5.320 4.660 0.001 0.000 0.329 125 W C -0.612 176.223 176.519 0.526 0.000 1.157 125 W CA -0.323 57.269 57.345 0.412 0.000 1.240 125 W CB 1.285 31.001 29.460 0.426 0.000 1.199 125 W HN 0.502 nan 8.180 nan 0.000 0.579 126 Y N 2.260 122.869 120.300 0.514 0.000 2.354 126 Y HA 0.391 4.941 4.550 0.001 0.000 0.330 126 Y C -0.258 175.809 175.900 0.279 0.000 1.011 126 Y CA -1.200 57.071 58.100 0.286 0.000 1.099 126 Y CB 1.598 40.090 38.460 0.053 0.000 1.179 126 Y HN 0.277 nan 8.280 nan 0.000 0.442 127 S N 6.089 121.700 115.700 -0.147 0.000 2.465 127 S HA 0.329 4.800 4.470 0.002 0.000 0.279 127 S C 0.907 175.255 174.600 -0.420 0.000 1.201 127 S CA -0.323 57.807 58.200 -0.116 0.000 1.053 127 S CB 0.172 63.460 63.200 0.146 0.000 0.953 127 S HN 0.795 nan 8.310 nan 0.000 0.488 128 I N 4.830 125.304 120.570 -0.161 0.000 2.584 128 I HA 0.047 4.218 4.170 0.002 0.000 0.255 128 I C 2.628 178.683 176.117 -0.102 0.000 1.145 128 I CA 0.376 61.617 61.300 -0.098 0.000 1.462 128 I CB -0.186 37.825 38.000 0.020 0.000 1.102 128 I HN 0.638 nan 8.210 nan 0.000 0.433 129 R N 1.012 121.477 120.500 -0.059 0.000 2.092 129 R HA -0.166 4.175 4.340 0.002 0.000 0.231 129 R C 1.328 177.635 176.300 0.011 0.000 1.119 129 R CA 1.701 57.780 56.100 -0.035 0.000 0.970 129 R CB -0.040 30.258 30.300 -0.003 0.000 0.864 129 R HN 0.328 nan 8.270 nan 0.000 0.440 130 D N 0.289 120.730 120.400 0.068 0.000 2.333 130 D HA -0.045 4.596 4.640 0.002 0.000 0.208 130 D C -0.158 176.305 176.300 0.272 0.000 0.984 130 D CA 0.338 54.469 54.000 0.219 0.000 0.873 130 D CB 0.241 41.229 40.800 0.313 0.000 0.935 130 D HN 0.166 nan 8.370 nan 0.000 0.521 131 E N 0.528 120.757 120.200 0.048 0.000 2.320 131 E HA -0.235 4.116 4.350 0.002 0.000 0.234 131 E C 0.137 176.916 176.600 0.298 0.000 1.183 131 E CA 0.508 56.981 56.400 0.122 0.000 0.713 131 E CB -1.315 28.564 29.700 0.299 0.000 1.226 131 E HN 0.398 nan 8.360 nan 0.000 0.382 132 R N -0.115 120.279 120.500 -0.177 0.000 2.673 132 R HA 0.517 4.857 4.340 0.002 0.000 0.281 132 R C -0.678 175.462 176.300 -0.267 0.000 0.991 132 R CA -0.625 55.501 56.100 0.044 0.000 0.896 132 R CB 1.120 31.522 30.300 0.170 0.000 1.201 132 R HN -0.098 nan 8.270 nan 0.000 0.457 133 F N 3.010 122.979 119.950 0.031 0.000 2.375 133 F HA 0.461 4.989 4.527 0.001 0.000 0.333 133 F C -0.225 175.468 175.800 -0.177 0.000 1.104 133 F CA 0.120 58.190 58.000 0.116 0.000 1.149 133 F CB 0.841 39.883 39.000 0.070 0.000 1.190 133 F HN 0.300 nan 8.300 nan 0.000 0.533 134 F N -0.244 120.017 119.950 0.518 0.000 2.588 134 F HA 0.450 4.978 4.527 0.002 0.000 0.310 134 F C 0.199 176.281 175.800 0.470 0.000 1.082 134 F CA -0.977 57.269 58.000 0.409 0.000 0.929 134 F CB 2.065 41.246 39.000 0.302 0.000 1.254 134 F HN 0.457 nan 8.300 nan 0.000 0.455 135 T N -2.232 112.660 114.554 0.564 0.000 2.824 135 T HA 0.250 4.601 4.350 0.002 0.000 0.277 135 T C 0.929 175.924 174.700 0.491 0.000 0.975 135 T CA -0.411 61.973 62.100 0.474 0.000 0.966 135 T CB 1.462 70.531 68.868 0.336 0.000 1.054 135 T HN 0.662 nan 8.240 nan 0.000 0.533 136 E N 0.778 121.253 120.200 0.458 0.000 2.058 136 E HA -0.182 4.169 4.350 0.002 0.000 0.194 136 E C 1.797 178.542 176.600 0.241 0.000 0.997 136 E CA 1.723 58.375 56.400 0.421 0.000 0.801 136 E CB -0.418 29.497 29.700 0.359 0.000 0.746 136 E HN 0.633 nan 8.360 nan 0.000 0.450 137 N N 0.521 119.344 118.700 0.207 0.000 2.244 137 N HA -0.101 4.640 4.740 0.002 0.000 0.183 137 N C 0.991 176.581 175.510 0.134 0.000 1.016 137 N CA 0.972 54.108 53.050 0.143 0.000 0.866 137 N CB -0.089 38.477 38.487 0.132 0.000 0.980 137 N HN 0.348 nan 8.380 nan 0.000 0.430 138 E N -0.069 120.250 120.200 0.197 0.000 2.511 138 E HA -0.007 4.344 4.350 0.002 0.000 0.196 138 E C -0.066 176.580 176.600 0.077 0.000 1.066 138 E CA 0.298 56.824 56.400 0.210 0.000 0.871 138 E CB 0.109 30.055 29.700 0.409 0.000 0.863 138 E HN 0.380 nan 8.360 nan 0.000 0.520 139 T N -1.630 112.927 114.554 0.006 0.000 2.885 139 T HA 0.433 4.784 4.350 0.002 0.000 0.285 139 T C -0.076 174.528 174.700 -0.161 0.000 1.019 139 T CA -0.916 61.077 62.100 -0.178 0.000 1.010 139 T CB 2.119 70.755 68.868 -0.386 0.000 1.022 139 T HN -0.284 nan 8.240 nan 0.000 0.466 140 T N 2.080 116.514 114.554 -0.199 0.000 2.779 140 T HA 0.394 4.745 4.350 0.002 0.000 0.280 140 T C -0.360 174.234 174.700 -0.177 0.000 0.987 140 T CA -0.671 61.341 62.100 -0.147 0.000 0.966 140 T CB 1.440 70.241 68.868 -0.112 0.000 0.933 140 T HN 0.790 nan 8.240 nan 0.000 0.442 141 E N 3.242 123.361 120.200 -0.135 0.000 2.129 141 E HA 0.081 4.432 4.350 0.002 0.000 0.283 141 E C -0.032 176.513 176.600 -0.091 0.000 1.080 141 E CA -0.593 55.732 56.400 -0.125 0.000 0.867 141 E CB 0.428 30.078 29.700 -0.083 0.000 1.056 141 E HN 0.404 nan 8.360 nan 0.000 0.404 142 Q N 3.852 123.594 119.800 -0.095 0.000 2.354 142 Q HA 0.099 4.440 4.340 0.002 0.000 0.244 142 Q C -1.702 174.269 176.000 -0.049 0.000 0.969 142 Q CA -1.681 54.080 55.803 -0.070 0.000 0.885 142 Q CB 0.705 29.400 28.738 -0.072 0.000 1.241 142 Q HN 0.492 nan 8.270 nan 0.000 0.461 143 P HA -0.153 nan 4.420 nan 0.000 0.225 143 P C 0.306 177.592 177.300 -0.023 0.000 1.148 143 P CA 1.210 64.293 63.100 -0.028 0.000 0.779 143 P CB 0.219 31.904 31.700 -0.025 0.000 0.780 144 D N -2.289 118.096 120.400 -0.026 0.000 2.317 144 D HA 0.063 4.704 4.640 0.002 0.000 0.211 144 D C 1.594 177.886 176.300 -0.014 0.000 0.966 144 D CA 1.172 55.161 54.000 -0.019 0.000 0.876 144 D CB -0.605 40.184 40.800 -0.019 0.000 0.927 144 D HN 0.225 nan 8.370 nan 0.000 0.519 145 G N -0.362 108.426 108.800 -0.020 0.000 2.612 145 G HA2 -0.222 3.739 3.960 0.002 0.000 0.200 145 G HA3 -0.222 3.739 3.960 0.002 0.000 0.200 145 G C 0.611 175.502 174.900 -0.015 0.000 1.053 145 G CA 0.048 45.141 45.100 -0.012 0.000 0.707 145 G HN 0.698 nan 8.290 nan 0.000 0.497 146 T N -0.213 114.330 114.554 -0.018 0.000 2.802 146 T HA 0.598 4.949 4.350 0.002 0.000 0.305 146 T C 0.175 174.813 174.700 -0.104 0.000 1.053 146 T CA 0.322 62.408 62.100 -0.024 0.000 1.058 146 T CB 2.144 71.007 68.868 -0.008 0.000 0.988 146 T HN 0.581 nan 8.240 nan 0.000 0.539 147 R N 0.652 121.044 120.500 -0.180 0.000 2.460 147 R HA 0.670 5.011 4.340 0.002 0.000 0.303 147 R C -0.387 175.724 176.300 -0.315 0.000 0.968 147 R CA -1.056 54.812 56.100 -0.388 0.000 0.889 147 R CB 0.440 30.171 30.300 -0.949 0.000 1.123 147 R HN 0.835 nan 8.270 nan 0.000 0.455 148 I N 0.134 120.518 120.570 -0.309 0.000 2.846 148 I HA 0.784 4.955 4.170 0.002 0.000 0.307 148 I C -0.511 175.396 176.117 -0.350 0.000 1.053 148 I CA -1.463 59.678 61.300 -0.265 0.000 1.050 148 I CB 2.422 40.309 38.000 -0.188 0.000 1.239 148 I HN 0.638 nan 8.210 nan 0.000 0.439 149 A N 2.882 125.449 122.820 -0.422 0.000 2.409 149 A HA 0.416 4.737 4.320 0.002 0.000 0.262 149 A C 0.993 178.344 177.584 -0.388 0.000 1.113 149 A CA -0.180 51.462 52.037 -0.658 0.000 0.790 149 A CB 0.113 18.382 19.000 -1.218 0.000 1.046 149 A HN 0.910 nan 8.150 nan 0.000 0.496 150 T N 1.117 115.503 114.554 -0.280 0.000 2.708 150 T HA -0.163 4.188 4.350 0.002 0.000 0.266 150 T C 1.741 176.387 174.700 -0.089 0.000 1.037 150 T CA 1.763 63.782 62.100 -0.134 0.000 1.146 150 T CB -0.164 68.670 68.868 -0.057 0.000 0.865 150 T HN 0.842 nan 8.240 nan 0.000 0.435 151 E N 0.641 120.809 120.200 -0.053 0.000 2.028 151 E HA -0.164 4.187 4.350 0.002 0.000 0.191 151 E C 2.394 178.991 176.600 -0.006 0.000 0.988 151 E CA 1.780 58.191 56.400 0.018 0.000 0.799 151 E CB -0.019 29.759 29.700 0.130 0.000 0.755 151 E HN 0.664 nan 8.360 nan 0.000 0.447 152 T N -3.765 110.770 114.554 -0.032 0.000 3.031 152 T HA 0.232 4.583 4.350 0.002 0.000 0.254 152 T C 1.496 176.155 174.700 -0.069 0.000 1.060 152 T CA 0.753 62.842 62.100 -0.018 0.000 1.135 152 T CB 0.468 69.363 68.868 0.045 0.000 0.896 152 T HN 0.360 nan 8.240 nan 0.000 0.472 153 G N 1.489 110.216 108.800 -0.123 0.000 2.132 153 G HA2 0.032 3.993 3.960 0.002 0.000 0.234 153 G HA3 0.032 3.993 3.960 0.002 0.000 0.234 153 G C 0.180 175.011 174.900 -0.116 0.000 0.989 153 G CA -0.070 44.959 45.100 -0.118 0.000 0.676 153 G HN 1.145 nan 8.290 nan 0.000 0.522 154 A N 0.225 122.966 122.820 -0.132 0.000 2.316 154 A HA 0.799 5.120 4.320 0.002 0.000 0.284 154 A C -1.960 175.554 177.584 -0.117 0.000 1.115 154 A CA -1.382 50.597 52.037 -0.097 0.000 0.812 154 A CB 0.753 19.720 19.000 -0.055 0.000 1.064 154 A HN 0.117 nan 8.150 nan 0.000 0.489 155 P HA 0.266 nan 4.420 nan 0.000 0.271 155 P C -0.456 176.844 177.300 -0.000 0.000 1.220 155 P CA 0.068 63.142 63.100 -0.044 0.000 0.768 155 P CB 0.736 32.433 31.700 -0.006 0.000 0.848 156 V N 0.951 120.877 119.914 0.019 0.000 2.667 156 V HA 0.723 4.844 4.120 0.002 0.000 0.308 156 V C -0.243 176.112 176.094 0.435 0.000 1.048 156 V CA -0.458 61.960 62.300 0.196 0.000 0.928 156 V CB 1.769 33.707 31.823 0.191 0.000 1.004 156 V HN 0.393 nan 8.190 nan 0.000 0.444 157 T N 4.183 119.056 114.554 0.532 0.000 2.797 157 T HA 0.321 4.672 4.350 0.002 0.000 0.279 157 T C -0.470 174.558 174.700 0.547 0.000 0.991 157 T CA -0.121 62.297 62.100 0.530 0.000 0.979 157 T CB 1.354 70.423 68.868 0.335 0.000 0.943 157 T HN 0.901 nan 8.240 nan 0.000 0.444 158 W N 4.057 125.440 121.300 0.139 0.000 2.308 158 W HA 0.227 4.888 4.660 0.001 0.000 0.324 158 W C -0.990 175.469 176.519 -0.099 0.000 1.387 158 W CA 0.067 57.202 57.345 -0.350 0.000 1.250 158 W CB 0.341 29.432 29.460 -0.615 0.000 1.257 158 W HN 0.497 nan 8.180 nan 0.000 0.554 159 T N 6.350 120.489 114.554 -0.692 0.000 2.812 159 T HA 0.236 4.587 4.350 0.002 0.000 0.282 159 T C -0.788 173.522 174.700 -0.649 0.000 0.990 159 T CA -0.537 61.327 62.100 -0.392 0.000 0.960 159 T CB 1.535 70.408 68.868 0.009 0.000 0.948 159 T HN 0.301 nan 8.240 nan 0.000 0.438 160 E N 2.763 122.755 120.200 -0.347 0.000 2.518 160 E HA 0.289 4.640 4.350 0.002 0.000 0.240 160 E C -0.826 175.727 176.600 -0.077 0.000 0.996 160 E CA -0.378 55.876 56.400 -0.245 0.000 0.768 160 E CB 1.334 30.949 29.700 -0.141 0.000 1.329 160 E HN 0.614 nan 8.360 nan 0.000 0.408 161 E N 1.528 121.716 120.200 -0.020 0.000 2.340 161 E HA 0.180 4.531 4.350 0.002 0.000 0.273 161 E C -0.956 175.668 176.600 0.040 0.000 0.891 161 E CA -0.994 55.408 56.400 0.004 0.000 0.757 161 E CB 2.151 31.846 29.700 -0.008 0.000 1.231 161 E HN 0.087 nan 8.360 nan 0.000 0.439 162 Q N 2.160 121.968 119.800 0.014 0.000 2.324 162 Q HA 0.138 4.479 4.340 0.002 0.000 0.257 162 Q C -0.784 175.251 176.000 0.058 0.000 1.080 162 Q CA 0.217 56.039 55.803 0.031 0.000 0.907 162 Q CB 0.261 29.007 28.738 0.012 0.000 1.274 162 Q HN 0.594 nan 8.270 nan 0.000 0.434 163 T N 0.517 115.119 114.554 0.079 0.000 2.910 163 T HA 0.530 4.881 4.350 0.002 0.000 0.287 163 T C -0.777 173.881 174.700 -0.069 0.000 1.050 163 T CA -0.687 61.453 62.100 0.066 0.000 1.011 163 T CB 0.534 69.359 68.868 -0.072 0.000 1.195 163 T HN 0.346 nan 8.240 nan 0.000 0.540 164 Y N -0.161 120.163 120.300 0.040 0.000 2.310 164 Y HA 0.625 5.176 4.550 0.001 0.000 0.326 164 Y C -0.337 175.420 175.900 -0.238 0.000 1.151 164 Y CA -0.856 57.224 58.100 -0.033 0.000 1.195 164 Y CB 0.970 39.476 38.460 0.077 0.000 1.210 164 Y HN 0.533 nan 8.280 nan 0.000 0.483 165 F N 2.808 122.553 119.950 -0.343 0.000 2.508 165 F HA 0.363 4.891 4.527 0.001 0.000 0.325 165 F C -0.613 175.000 175.800 -0.312 0.000 1.090 165 F CA -1.203 56.513 58.000 -0.472 0.000 0.945 165 F CB 1.146 39.615 39.000 -0.884 0.000 1.156 165 F HN 0.304 nan 8.300 nan 0.000 0.463 166 F N 3.446 123.348 119.950 -0.080 0.000 2.408 166 F HA 0.448 4.975 4.527 0.001 0.000 0.344 166 F C 0.622 176.544 175.800 0.202 0.000 1.112 166 F CA -0.917 57.112 58.000 0.048 0.000 1.096 166 F CB 0.788 39.860 39.000 0.120 0.000 1.129 166 F HN 0.384 nan 8.300 nan 0.000 0.486 167 R N 6.790 126.980 120.500 -0.517 0.000 4.559 167 R HA 0.043 4.384 4.340 0.002 0.000 0.177 167 R C 1.133 177.217 176.300 -0.360 0.000 1.875 167 R CA -0.145 55.801 56.100 -0.257 0.000 1.509 167 R CB -0.412 29.805 30.300 -0.138 0.000 1.395 167 R HN 0.723 nan 8.270 nan 0.000 0.830 168 L N 1.115 122.271 121.223 -0.112 0.000 2.131 168 L HA -0.184 4.157 4.340 0.002 0.000 0.210 168 L C 2.140 179.122 176.870 0.187 0.000 1.092 168 L CA 1.898 56.863 54.840 0.207 0.000 0.759 168 L CB -0.246 42.035 42.059 0.370 0.000 0.903 168 L HN 0.403 nan 8.230 nan 0.000 0.435 169 S N -0.901 114.857 115.700 0.097 0.000 2.465 169 S HA -0.102 4.369 4.470 0.002 0.000 0.241 169 S C 1.925 176.520 174.600 -0.009 0.000 1.000 169 S CA 0.739 58.967 58.200 0.046 0.000 0.964 169 S CB -0.785 62.429 63.200 0.024 0.000 0.763 169 S HN 0.469 nan 8.310 nan 0.000 0.512 170 A N -0.273 122.516 122.820 -0.053 0.000 2.169 170 A HA 0.323 4.644 4.320 0.002 0.000 0.212 170 A C 1.243 178.614 177.584 -0.355 0.000 1.153 170 A CA 0.252 52.150 52.037 -0.231 0.000 0.756 170 A CB -0.490 18.295 19.000 -0.357 0.000 0.813 170 A HN 0.631 nan 8.150 nan 0.000 0.471 171 Y N -1.096 119.183 120.300 -0.035 0.000 2.481 171 Y HA 0.072 4.622 4.550 0.001 0.000 0.247 171 Y C 2.246 178.130 175.900 -0.027 0.000 1.151 171 Y CA 0.454 58.545 58.100 -0.015 0.000 1.238 171 Y CB -0.142 38.342 38.460 0.041 0.000 1.179 171 Y HN 0.209 nan 8.280 nan 0.000 0.524 172 T N 0.010 114.611 114.554 0.078 0.000 2.597 172 T HA -0.221 4.130 4.350 0.002 0.000 0.267 172 T C 1.267 175.963 174.700 -0.006 0.000 1.053 172 T CA 2.145 64.267 62.100 0.035 0.000 1.165 172 T CB -0.209 68.661 68.868 0.004 0.000 0.863 172 T HN 0.301 nan 8.240 nan 0.000 0.427 173 D N 0.105 120.487 120.400 -0.030 0.000 2.224 173 D HA 0.012 4.653 4.640 0.002 0.000 0.205 173 D C 2.316 178.574 176.300 -0.070 0.000 0.965 173 D CA 0.462 54.433 54.000 -0.048 0.000 0.852 173 D CB -0.207 40.563 40.800 -0.049 0.000 0.947 173 D HN 0.150 nan 8.370 nan 0.000 0.494 174 R N 0.327 120.794 120.500 -0.055 0.000 2.148 174 R HA 0.038 4.379 4.340 0.002 0.000 0.223 174 R C 2.195 178.417 176.300 -0.130 0.000 1.088 174 R CA 0.258 56.326 56.100 -0.054 0.000 0.985 174 R CB -0.131 30.181 30.300 0.020 0.000 0.880 174 R HN 0.254 nan 8.270 nan 0.000 0.451 175 L N 0.100 121.225 121.223 -0.163 0.000 2.131 175 L HA -0.075 4.266 4.340 0.002 0.000 0.206 175 L C 2.245 178.624 176.870 -0.819 0.000 1.087 175 L CA 0.660 55.246 54.840 -0.423 0.000 0.767 175 L CB -0.180 41.749 42.059 -0.216 0.000 0.917 175 L HN 0.135 nan 8.230 nan 0.000 0.441 176 L N -0.524 120.466 121.223 -0.388 0.000 2.141 176 L HA -0.133 4.208 4.340 0.002 0.000 0.209 176 L C 2.770 179.532 176.870 -0.181 0.000 1.094 176 L CA 0.919 55.630 54.840 -0.214 0.000 0.763 176 L CB -0.588 41.462 42.059 -0.015 0.000 0.908 176 L HN 0.222 nan 8.230 nan 0.000 0.437 177 A N -0.021 122.689 122.820 -0.182 0.000 1.929 177 A HA -0.183 4.138 4.320 0.002 0.000 0.216 177 A C 2.187 179.692 177.584 -0.132 0.000 1.176 177 A CA 1.259 53.227 52.037 -0.115 0.000 0.628 177 A CB -0.535 18.413 19.000 -0.087 0.000 0.816 177 A HN 0.321 nan 8.150 nan 0.000 0.444 178 L N -0.800 120.265 121.223 -0.262 0.000 2.042 178 L HA -0.175 4.166 4.340 0.002 0.000 0.210 178 L C 2.275 179.090 176.870 -0.092 0.000 1.076 178 L CA 1.978 56.668 54.840 -0.250 0.000 0.749 178 L CB -0.837 40.913 42.059 -0.514 0.000 0.893 178 L HN 0.546 nan 8.230 nan 0.000 0.432 179 Y N -1.032 119.261 120.300 -0.012 0.000 2.293 179 Y HA -0.183 4.367 4.550 0.000 0.000 0.291 179 Y C 2.582 178.508 175.900 0.044 0.000 1.137 179 Y CA 0.667 58.797 58.100 0.050 0.000 1.202 179 Y CB -0.155 38.342 38.460 0.062 0.000 0.990 179 Y HN 0.293 nan 8.280 nan 0.000 0.537 180 E N 0.891 121.169 120.200 0.130 0.000 2.051 180 E HA -0.132 4.219 4.350 0.002 0.000 0.189 180 E C 1.715 178.317 176.600 0.003 0.000 0.979 180 E CA 1.238 57.675 56.400 0.063 0.000 0.803 180 E CB 0.029 29.747 29.700 0.029 0.000 0.761 180 E HN 0.430 nan 8.360 nan 0.000 0.451 181 E N -0.843 119.328 120.200 -0.048 0.000 2.072 181 E HA -0.070 4.281 4.350 0.002 0.000 0.190 181 E C 0.137 176.515 176.600 -0.371 0.000 0.982 181 E CA 0.756 57.034 56.400 -0.203 0.000 0.803 181 E CB 0.072 29.641 29.700 -0.218 0.000 0.755 181 E HN 0.322 nan 8.360 nan 0.000 0.453 182 H N 0.020 119.113 119.070 0.040 0.000 2.530 182 H HA 0.133 4.691 4.556 0.004 0.000 0.246 182 H C -1.921 173.501 175.328 0.156 0.000 1.346 182 H CA -1.705 54.392 56.048 0.083 0.000 1.424 182 H CB 1.078 30.881 29.762 0.068 0.000 1.445 182 H HN 0.132 nan 8.280 nan 0.000 0.511 183 P HA -0.133 nan 4.420 nan 0.000 0.226 183 P C 1.324 178.745 177.300 0.202 0.000 1.153 183 P CA 0.790 64.003 63.100 0.189 0.000 0.777 183 P CB 0.440 32.207 31.700 0.112 0.000 0.794 184 E N -0.477 119.850 120.200 0.213 0.000 2.418 184 E HA -0.166 4.185 4.350 0.002 0.000 0.197 184 E C 1.670 178.395 176.600 0.209 0.000 1.026 184 E CA 0.347 56.857 56.400 0.184 0.000 0.862 184 E CB -1.207 28.587 29.700 0.157 0.000 0.799 184 E HN 0.186 nan 8.360 nan 0.000 0.518 185 F N 1.906 121.931 119.950 0.124 0.000 2.171 185 F HA 0.063 4.590 4.527 0.000 0.000 0.300 185 F C 0.974 176.829 175.800 0.092 0.000 1.090 185 F CA 0.983 59.051 58.000 0.115 0.000 1.293 185 F CB 0.265 39.372 39.000 0.179 0.000 1.013 185 F HN -0.148 nan 8.300 nan 0.000 0.486 186 I N -0.019 120.613 120.570 0.103 0.000 2.465 186 I HA 0.551 4.722 4.170 0.002 0.000 0.291 186 I C 0.144 176.232 176.117 -0.049 0.000 1.014 186 I CA -0.594 60.669 61.300 -0.061 0.000 1.093 186 I CB 1.564 39.518 38.000 -0.077 0.000 1.267 186 I HN -0.027 nan 8.210 nan 0.000 0.431 187 G N 5.566 114.286 108.800 -0.135 0.000 2.667 187 G HA2 0.703 4.664 3.960 0.002 0.000 0.298 187 G HA3 0.703 4.664 3.960 0.002 0.000 0.298 187 G C -3.158 171.260 174.900 -0.804 0.000 1.377 187 G CA -1.337 43.660 45.100 -0.172 0.000 0.964 187 G HN 0.254 nan 8.290 nan 0.000 0.493 188 P HA 0.185 nan 4.420 nan 0.000 0.275 188 P C 0.021 177.239 177.300 -0.136 0.000 1.266 188 P CA -0.302 62.668 63.100 -0.216 0.000 0.793 188 P CB 1.430 33.031 31.700 -0.164 0.000 1.074 189 D N 0.242 120.618 120.400 -0.041 0.000 2.149 189 D HA -0.201 4.440 4.640 0.002 0.000 0.194 189 D C 1.984 178.244 176.300 -0.068 0.000 1.001 189 D CA 2.180 56.160 54.000 -0.033 0.000 0.849 189 D CB -0.866 39.932 40.800 -0.002 0.000 0.939 189 D HN 0.404 nan 8.370 nan 0.000 0.449 190 A N 1.152 123.921 122.820 -0.086 0.000 1.908 190 A HA -0.211 4.110 4.320 0.002 0.000 0.218 190 A C 2.162 179.671 177.584 -0.125 0.000 1.181 190 A CA 1.321 53.301 52.037 -0.094 0.000 0.627 190 A CB -0.250 18.691 19.000 -0.098 0.000 0.818 190 A HN 0.062 nan 8.150 nan 0.000 0.445 191 R N -0.627 119.768 120.500 -0.175 0.000 2.075 191 R HA -0.088 4.253 4.340 0.002 0.000 0.232 191 R C 2.324 178.513 176.300 -0.185 0.000 1.126 191 R CA 1.464 57.442 56.100 -0.205 0.000 0.963 191 R CB -0.767 29.363 30.300 -0.283 0.000 0.858 191 R HN 0.703 nan 8.270 nan 0.000 0.435 192 R N 1.061 121.463 120.500 -0.163 0.000 2.083 192 R HA -0.108 4.233 4.340 0.002 0.000 0.237 192 R C 1.729 177.934 176.300 -0.157 0.000 1.137 192 R CA 1.687 57.687 56.100 -0.167 0.000 0.951 192 R CB -0.120 30.128 30.300 -0.087 0.000 0.851 192 R HN 0.169 nan 8.270 nan 0.000 0.434 193 N N 0.844 119.487 118.700 -0.095 0.000 2.149 193 N HA -0.177 4.564 4.740 0.002 0.000 0.188 193 N C 1.508 176.985 175.510 -0.056 0.000 1.019 193 N CA 1.584 54.599 53.050 -0.058 0.000 0.857 193 N CB -0.216 38.249 38.487 -0.037 0.000 0.997 193 N HN 0.441 nan 8.380 nan 0.000 0.426 194 E N 0.301 120.455 120.200 -0.077 0.000 2.077 194 E HA -0.092 4.259 4.350 0.002 0.000 0.193 194 E C 1.757 178.331 176.600 -0.044 0.000 0.989 194 E CA 0.622 56.985 56.400 -0.062 0.000 0.800 194 E CB 0.038 29.679 29.700 -0.098 0.000 0.746 194 E HN 0.244 nan 8.360 nan 0.000 0.452 195 I N 0.644 121.144 120.570 -0.116 0.000 2.315 195 I HA -0.181 3.989 4.170 0.002 0.000 0.248 195 I C 2.372 178.465 176.117 -0.040 0.000 1.117 195 I CA 0.853 62.087 61.300 -0.110 0.000 1.404 195 I CB -0.972 36.847 38.000 -0.301 0.000 1.071 195 I HN 0.018 nan 8.210 nan 0.000 0.419 196 V N 1.610 121.460 119.914 -0.107 0.000 2.287 196 V HA -0.286 3.835 4.120 0.002 0.000 0.248 196 V C 2.735 178.882 176.094 0.089 0.000 1.053 196 V CA 2.332 64.653 62.300 0.034 0.000 1.027 196 V CB -0.976 30.870 31.823 0.038 0.000 0.646 196 V HN 0.573 nan 8.190 nan 0.000 0.447 197 S N -0.277 115.464 115.700 0.068 0.000 2.402 197 S HA -0.195 4.276 4.470 0.002 0.000 0.229 197 S C 1.925 176.589 174.600 0.106 0.000 1.021 197 S CA 1.490 59.734 58.200 0.073 0.000 0.974 197 S CB -0.722 62.512 63.200 0.057 0.000 0.800 197 S HN 0.544 nan 8.310 nan 0.000 0.484 198 F N 2.767 122.712 119.950 -0.008 0.000 2.146 198 F HA 0.056 4.583 4.527 0.001 0.000 0.298 198 F C 2.076 177.893 175.800 0.029 0.000 1.096 198 F CA 1.097 59.096 58.000 -0.003 0.000 1.275 198 F CB -0.404 38.571 39.000 -0.042 0.000 1.008 198 F HN 0.074 nan 8.300 nan 0.000 0.480 199 V N -0.656 119.240 119.914 -0.029 0.000 2.591 199 V HA -0.188 3.933 4.120 0.002 0.000 0.249 199 V C 2.419 178.478 176.094 -0.057 0.000 1.053 199 V CA 1.747 64.003 62.300 -0.073 0.000 1.068 199 V CB -0.810 31.134 31.823 0.201 0.000 0.689 199 V HN 0.323 nan 8.190 nan 0.000 0.462 200 S N 1.024 116.726 115.700 0.003 0.000 2.400 200 S HA -0.130 4.341 4.470 0.002 0.000 0.232 200 S C 1.858 176.438 174.600 -0.034 0.000 1.025 200 S CA 1.316 59.518 58.200 0.002 0.000 0.993 200 S CB -0.462 62.754 63.200 0.028 0.000 0.808 200 S HN 0.701 nan 8.310 nan 0.000 0.478 201 G N 0.650 109.406 108.800 -0.073 0.000 3.061 201 G HA2 0.439 4.400 3.960 0.002 0.000 0.208 201 G HA3 0.439 4.400 3.960 0.002 0.000 0.208 201 G C 0.579 175.420 174.900 -0.100 0.000 1.175 201 G CA 0.145 45.200 45.100 -0.075 0.000 0.812 201 G HN 0.797 nan 8.290 nan 0.000 0.523 202 G N -0.861 107.875 108.800 -0.107 0.000 2.722 202 G HA2 -0.124 3.837 3.960 0.002 0.000 0.686 202 G HA3 -0.124 3.837 3.960 0.002 0.000 0.686 202 G C -0.594 174.225 174.900 -0.135 0.000 1.282 202 G CA -0.652 44.394 45.100 -0.089 0.000 0.817 202 G HN 0.525 nan 8.290 nan 0.000 0.605 203 L N 1.294 122.472 121.223 -0.075 0.000 2.334 203 L HA 0.626 4.967 4.340 0.002 0.000 0.276 203 L C 0.764 177.652 176.870 0.029 0.000 1.014 203 L CA -0.974 53.840 54.840 -0.044 0.000 0.815 203 L CB 1.925 43.997 42.059 0.022 0.000 1.268 203 L HN 0.597 nan 8.230 nan 0.000 0.428 204 K N 0.907 121.350 120.400 0.071 0.000 2.123 204 K HA 0.324 4.645 4.320 0.002 0.000 0.248 204 K C -1.146 175.548 176.600 0.157 0.000 0.969 204 K CA -1.033 55.320 56.287 0.110 0.000 0.882 204 K CB 1.144 33.721 32.500 0.128 0.000 1.080 204 K HN 0.413 nan 8.250 nan 0.000 0.441 205 D N 1.574 122.085 120.400 0.186 0.000 2.414 205 D HA 0.068 4.709 4.640 0.002 0.000 0.242 205 D C -0.649 175.803 176.300 0.253 0.000 1.129 205 D CA -0.055 54.103 54.000 0.264 0.000 0.885 205 D CB 0.594 41.601 40.800 0.344 0.000 1.198 205 D HN 0.125 nan 8.370 nan 0.000 0.437 206 L N 1.544 122.849 121.223 0.137 0.000 2.282 206 L HA 0.249 4.590 4.340 0.002 0.000 0.288 206 L C 0.000 176.521 176.870 -0.581 0.000 1.033 206 L CA -0.316 54.394 54.840 -0.217 0.000 0.807 206 L CB 1.663 43.630 42.059 -0.152 0.000 1.209 206 L HN 0.196 nan 8.230 nan 0.000 0.423 207 S N 4.877 119.790 115.700 -1.312 0.000 2.510 207 S HA 0.297 4.768 4.470 0.002 0.000 0.279 207 S C 0.811 174.950 174.600 -0.768 0.000 1.284 207 S CA -0.344 56.930 58.200 -1.543 0.000 1.059 207 S CB 0.033 62.008 63.200 -2.042 0.000 0.901 207 S HN 0.591 nan 8.310 nan 0.000 0.491 208 I N 2.435 122.803 120.570 -0.338 0.000 4.147 208 I HA 0.406 4.577 4.170 0.002 0.000 0.329 208 I C 0.101 176.415 176.117 0.328 0.000 1.424 208 I CA -0.593 60.759 61.300 0.088 0.000 1.127 208 I CB 0.190 38.203 38.000 0.021 0.000 1.128 208 I HN 0.486 nan 8.210 nan 0.000 0.417 209 S N 0.524 116.345 115.700 0.202 0.000 2.588 209 S HA 0.753 5.224 4.470 0.002 0.000 0.275 209 S C -0.701 173.934 174.600 0.058 0.000 1.130 209 S CA -0.838 57.507 58.200 0.241 0.000 0.855 209 S CB 2.800 66.314 63.200 0.523 0.000 1.116 209 S HN 0.187 nan 8.310 nan 0.000 0.472 210 R N 0.222 120.675 120.500 -0.078 0.000 2.808 210 R HA 0.670 5.011 4.340 0.002 0.000 0.272 210 R C 0.167 176.219 176.300 -0.415 0.000 0.995 210 R CA -0.299 55.661 56.100 -0.233 0.000 0.917 210 R CB 1.369 31.520 30.300 -0.248 0.000 1.217 210 R HN 1.008 nan 8.270 nan 0.000 0.471 211 T N -4.864 109.472 114.554 -0.364 0.000 2.969 211 T HA -0.025 4.326 4.350 0.002 0.000 0.258 211 T C 1.283 175.860 174.700 -0.205 0.000 0.962 211 T CA 0.515 62.392 62.100 -0.371 0.000 0.903 211 T CB 0.124 68.752 68.868 -0.399 0.000 1.177 211 T HN 0.574 nan 8.240 nan 0.000 0.511 212 T N 0.989 115.492 114.554 -0.085 0.000 2.995 212 T HA 0.256 4.607 4.350 0.002 0.000 0.269 212 T C 0.428 175.233 174.700 0.174 0.000 1.091 212 T CA -0.026 62.115 62.100 0.067 0.000 1.128 212 T CB -0.776 68.177 68.868 0.142 0.000 0.891 212 T HN 0.660 nan 8.240 nan 0.000 0.492 213 F N 0.490 120.434 119.950 -0.011 0.000 2.620 213 F HA 0.704 5.232 4.527 0.001 0.000 0.320 213 F C -0.095 175.722 175.800 0.029 0.000 1.069 213 F CA -1.291 56.728 58.000 0.030 0.000 0.953 213 F CB 1.337 40.377 39.000 0.067 0.000 1.322 213 F HN -0.073 nan 8.300 nan 0.000 0.479 214 D N -0.572 119.916 120.400 0.146 0.000 2.503 214 D HA -0.025 4.616 4.640 0.002 0.000 0.218 214 D C -0.459 175.963 176.300 0.203 0.000 1.183 214 D CA 0.083 54.107 54.000 0.039 0.000 0.827 214 D CB -0.096 40.737 40.800 0.055 0.000 1.034 214 D HN 0.749 nan 8.370 nan 0.000 0.510 215 W N 2.026 123.456 121.300 0.217 0.000 2.247 215 W HA 0.440 5.101 4.660 0.002 0.000 0.394 215 W C -0.600 176.002 176.519 0.138 0.000 0.939 215 W CA 0.135 57.601 57.345 0.202 0.000 1.548 215 W CB 0.139 29.744 29.460 0.243 0.000 1.610 215 W HN 0.102 nan 8.180 nan 0.000 0.336 216 G N 1.920 110.382 108.800 -0.563 0.000 2.315 216 G HA2 0.186 4.147 3.960 0.002 0.000 0.294 216 G HA3 0.186 4.147 3.960 0.002 0.000 0.294 216 G C -1.830 172.561 174.900 -0.847 0.000 1.300 216 G CA -1.065 43.484 45.100 -0.917 0.000 0.843 216 G HN 0.081 nan 8.290 nan 0.000 0.527 217 V N 2.253 121.681 119.914 -0.810 0.000 2.470 217 V HA 0.339 4.460 4.120 0.002 0.000 0.276 217 V C -1.820 173.995 176.094 -0.465 0.000 1.040 217 V CA -0.789 61.080 62.300 -0.718 0.000 1.008 217 V CB 1.104 32.483 31.823 -0.739 0.000 0.990 217 V HN 0.505 nan 8.190 nan 0.000 0.477 218 P HA 0.138 nan 4.420 nan 0.000 0.271 218 P C -0.321 176.761 177.300 -0.364 0.000 1.216 218 P CA -0.157 62.786 63.100 -0.261 0.000 0.771 218 P CB 0.565 32.188 31.700 -0.128 0.000 0.864 219 V N 6.548 126.198 119.914 -0.441 0.000 2.529 219 V HA 0.092 4.213 4.120 0.002 0.000 0.292 219 V C -1.646 174.194 176.094 -0.423 0.000 1.028 219 V CA -1.217 60.660 62.300 -0.705 0.000 1.074 219 V CB -0.031 31.310 31.823 -0.804 0.000 0.958 219 V HN 0.590 nan 8.190 nan 0.000 0.481 220 P HA 0.101 nan 4.420 nan 0.000 0.264 220 P C -0.083 177.119 177.300 -0.163 0.000 1.193 220 P CA 0.355 63.320 63.100 -0.225 0.000 0.763 220 P CB 0.503 32.102 31.700 -0.168 0.000 0.810 221 D N -0.429 119.868 120.400 -0.171 0.000 2.946 221 D HA -0.164 4.477 4.640 0.002 0.000 0.202 221 D C -0.123 175.854 176.300 -0.538 0.000 1.068 221 D CA 1.454 55.281 54.000 -0.290 0.000 1.011 221 D CB -1.628 39.008 40.800 -0.275 0.000 1.105 221 D HN 0.675 nan 8.370 nan 0.000 0.425 222 H N -1.822 117.194 119.070 -0.090 0.000 2.607 222 H HA 0.231 4.788 4.556 0.002 0.000 0.248 222 H C -1.984 173.332 175.328 -0.020 0.000 1.355 222 H CA -1.143 54.889 56.048 -0.027 0.000 1.524 222 H CB 1.547 31.294 29.762 -0.025 0.000 1.563 222 H HN -0.030 nan 8.280 nan 0.000 0.509 223 P HA -0.137 nan 4.420 nan 0.000 0.220 223 P C 1.349 178.665 177.300 0.026 0.000 1.148 223 P CA 1.035 64.139 63.100 0.007 0.000 0.803 223 P CB 0.361 32.057 31.700 -0.007 0.000 0.782 224 D N -2.531 117.924 120.400 0.092 0.000 2.348 224 D HA -0.127 4.514 4.640 0.002 0.000 0.216 224 D C 0.382 176.659 176.300 -0.039 0.000 0.970 224 D CA 0.779 54.806 54.000 0.045 0.000 0.889 224 D CB -0.707 40.142 40.800 0.082 0.000 0.912 224 D HN 0.274 nan 8.370 nan 0.000 0.524 225 H N 0.220 119.261 119.070 -0.047 0.000 2.457 225 H HA 0.408 4.965 4.556 0.002 0.000 0.335 225 H C -0.207 174.984 175.328 -0.228 0.000 1.115 225 H CA -0.874 55.113 56.048 -0.102 0.000 1.219 225 H CB 2.579 32.346 29.762 0.009 0.000 1.471 225 H HN -0.084 nan 8.280 nan 0.000 0.491 226 V N 1.195 120.968 119.914 -0.235 0.000 2.628 226 V HA 0.437 4.558 4.120 0.002 0.000 0.306 226 V C 0.372 176.305 176.094 -0.268 0.000 1.045 226 V CA -1.150 60.951 62.300 -0.332 0.000 0.905 226 V CB 1.826 33.363 31.823 -0.477 0.000 0.997 226 V HN 0.663 nan 8.190 nan 0.000 0.436 227 M N 3.740 123.166 119.600 -0.291 0.000 2.245 227 M HA 0.256 4.737 4.480 0.002 0.000 0.344 227 M C -0.301 176.033 176.300 0.056 0.000 1.170 227 M CA -0.174 55.046 55.300 -0.132 0.000 1.135 227 M CB 0.284 32.765 32.600 -0.199 0.000 1.574 227 M HN 0.868 nan 8.290 nan 0.000 0.452 228 Y N 2.732 123.076 120.300 0.074 0.000 2.721 228 Y HA -0.045 4.506 4.550 0.001 0.000 0.329 228 Y C 0.956 176.943 175.900 0.145 0.000 1.211 228 Y CA 0.265 58.463 58.100 0.164 0.000 1.512 228 Y CB 0.315 38.924 38.460 0.249 0.000 1.249 228 Y HN 0.541 nan 8.280 nan 0.000 0.549 229 V N 7.919 127.886 119.914 0.089 0.000 2.428 229 V HA -0.339 3.782 4.120 0.002 0.000 0.255 229 V C 1.549 177.386 176.094 -0.429 0.000 1.080 229 V CA 2.488 64.699 62.300 -0.148 0.000 1.083 229 V CB -0.587 31.206 31.823 -0.050 0.000 0.665 229 V HN 0.941 nan 8.190 nan 0.000 0.461 230 W N -0.721 120.140 121.300 -0.732 0.000 2.418 230 W HA -0.029 4.632 4.660 0.002 0.000 0.292 230 W C 2.371 178.698 176.519 -0.321 0.000 1.213 230 W CA 1.639 58.636 57.345 -0.581 0.000 1.283 230 W CB -0.412 28.657 29.460 -0.652 0.000 1.119 230 W HN 0.098 nan 8.180 nan 0.000 0.542 231 V N 0.120 119.989 119.914 -0.075 0.000 2.343 231 V HA -0.319 3.802 4.120 0.002 0.000 0.247 231 V C 1.825 177.850 176.094 -0.114 0.000 1.051 231 V CA 2.270 64.505 62.300 -0.107 0.000 1.036 231 V CB -1.030 30.716 31.823 -0.128 0.000 0.654 231 V HN 0.124 nan 8.190 nan 0.000 0.451 232 D N 0.675 120.999 120.400 -0.127 0.000 2.097 232 D HA -0.142 4.499 4.640 0.002 0.000 0.195 232 D C 2.116 178.359 176.300 -0.095 0.000 0.989 232 D CA 1.742 55.676 54.000 -0.111 0.000 0.827 232 D CB -0.172 40.559 40.800 -0.114 0.000 0.966 232 D HN 0.342 nan 8.370 nan 0.000 0.456 233 A N 0.181 122.827 122.820 -0.289 0.000 1.858 233 A HA -0.066 4.255 4.320 0.002 0.000 0.216 233 A C 2.516 179.773 177.584 -0.545 0.000 1.190 233 A CA 1.284 53.028 52.037 -0.489 0.000 0.617 233 A CB -0.985 17.537 19.000 -0.796 0.000 0.827 233 A HN 0.370 nan 8.150 nan 0.000 0.443 234 L N -0.380 120.564 121.223 -0.466 0.000 2.131 234 L HA -0.140 4.201 4.340 0.002 0.000 0.210 234 L C 2.506 178.833 176.870 -0.903 0.000 1.092 234 L CA 1.566 55.932 54.840 -0.790 0.000 0.759 234 L CB -0.654 41.101 42.059 -0.506 0.000 0.903 234 L HN 0.346 nan 8.230 nan 0.000 0.435 235 T N -0.525 113.818 114.554 -0.352 0.000 3.007 235 T HA -0.143 4.208 4.350 0.002 0.000 0.270 235 T C 1.442 176.102 174.700 -0.067 0.000 1.107 235 T CA 1.284 63.315 62.100 -0.116 0.000 1.118 235 T CB -0.631 68.178 68.868 -0.098 0.000 0.889 235 T HN 0.596 nan 8.240 nan 0.000 0.506 236 N N 0.752 119.365 118.700 -0.145 0.000 2.137 236 N HA -0.240 4.501 4.740 0.002 0.000 0.190 236 N C 1.390 176.871 175.510 -0.047 0.000 1.017 236 N CA 1.472 54.432 53.050 -0.149 0.000 0.859 236 N CB -0.723 37.469 38.487 -0.492 0.000 1.002 236 N HN 0.337 nan 8.380 nan 0.000 0.428 237 Y N 0.355 120.680 120.300 0.041 0.000 2.333 237 Y HA 0.002 4.553 4.550 0.002 0.000 0.290 237 Y C 2.033 178.138 175.900 0.342 0.000 1.144 237 Y CA 0.520 58.797 58.100 0.295 0.000 1.228 237 Y CB -0.467 38.236 38.460 0.404 0.000 0.985 237 Y HN 0.136 nan 8.280 nan 0.000 0.542 238 L N -1.289 120.033 121.223 0.164 0.000 2.068 238 L HA -0.125 4.215 4.340 0.002 0.000 0.204 238 L C 2.281 179.249 176.870 0.162 0.000 1.076 238 L CA 1.463 56.242 54.840 -0.100 0.000 0.753 238 L CB -0.920 40.805 42.059 -0.557 0.000 0.910 238 L HN 0.088 nan 8.230 nan 0.000 0.439 239 T N -0.143 114.522 114.554 0.185 0.000 2.759 239 T HA -0.159 4.192 4.350 0.002 0.000 0.269 239 T C 1.791 176.613 174.700 0.202 0.000 1.042 239 T CA 1.398 63.636 62.100 0.230 0.000 1.140 239 T CB -0.639 68.412 68.868 0.304 0.000 0.864 239 T HN 0.547 nan 8.240 nan 0.000 0.455 240 G N 1.151 110.078 108.800 0.211 0.000 2.559 240 G HA2 0.008 3.969 3.960 0.002 0.000 0.216 240 G HA3 0.008 3.969 3.960 0.002 0.000 0.216 240 G C 1.190 176.164 174.900 0.123 0.000 1.126 240 G CA 0.949 46.164 45.100 0.192 0.000 0.778 240 G HN 0.610 nan 8.290 nan 0.000 0.543 241 V N -4.019 115.985 119.914 0.150 0.000 3.070 241 V HA 0.682 4.803 4.120 0.002 0.000 0.345 241 V C 1.087 177.357 176.094 0.294 0.000 1.403 241 V CA -0.011 62.367 62.300 0.130 0.000 1.155 241 V CB -0.305 31.523 31.823 0.009 0.000 1.140 241 V HN 0.864 nan 8.190 nan 0.000 0.505 242 G N 0.234 109.178 108.800 0.240 0.000 2.132 242 G HA2 -0.280 3.681 3.960 0.002 0.000 0.228 242 G HA3 -0.280 3.681 3.960 0.002 0.000 0.228 242 G C -0.288 174.700 174.900 0.147 0.000 1.000 242 G CA 0.086 45.300 45.100 0.190 0.000 0.693 242 G HN 0.613 nan 8.290 nan 0.000 0.515 243 F N 1.158 121.100 119.950 -0.013 0.000 2.506 243 F HA 0.503 5.031 4.527 0.002 0.000 0.351 243 F C -0.523 175.206 175.800 -0.119 0.000 1.136 243 F CA -1.238 56.654 58.000 -0.181 0.000 1.298 243 F CB 1.290 40.193 39.000 -0.162 0.000 1.145 243 F HN -0.053 nan 8.300 nan 0.000 0.593 244 P HA -0.041 nan 4.420 nan 0.000 0.245 244 P C -0.496 176.272 177.300 -0.888 0.000 1.206 244 P CA 0.379 62.666 63.100 -1.355 0.000 0.781 244 P CB -0.044 31.141 31.700 -0.859 0.000 0.994 245 D N 0.789 120.915 120.400 -0.457 0.000 2.385 245 D HA -0.022 4.619 4.640 0.002 0.000 0.260 245 D C 1.166 177.290 176.300 -0.293 0.000 1.326 245 D CA 0.459 54.290 54.000 -0.281 0.000 1.023 245 D CB 0.030 40.756 40.800 -0.124 0.000 1.083 245 D HN 0.090 nan 8.370 nan 0.000 0.517 246 T N 0.217 114.545 114.554 -0.376 0.000 3.085 246 T HA -0.106 4.245 4.350 0.002 0.000 0.263 246 T C 1.429 176.169 174.700 0.067 0.000 1.127 246 T CA 0.352 62.258 62.100 -0.323 0.000 1.103 246 T CB 0.156 68.868 68.868 -0.261 0.000 0.921 246 T HN 0.183 nan 8.240 nan 0.000 0.510 247 E N 2.564 122.775 120.200 0.018 0.000 2.442 247 E HA 0.095 4.446 4.350 0.002 0.000 0.195 247 E C 0.940 177.593 176.600 0.089 0.000 1.030 247 E CA -0.039 56.400 56.400 0.066 0.000 0.869 247 E CB -0.261 29.453 29.700 0.023 0.000 0.857 247 E HN 0.703 nan 8.360 nan 0.000 0.505 248 S N -0.095 115.662 115.700 0.095 0.000 2.576 248 S HA 0.007 4.478 4.470 0.002 0.000 0.272 248 S C 1.196 175.886 174.600 0.150 0.000 1.352 248 S CA -0.090 58.177 58.200 0.111 0.000 1.021 248 S CB 1.221 64.488 63.200 0.111 0.000 0.887 248 S HN 0.110 nan 8.310 nan 0.000 0.542 249 E N 1.611 121.880 120.200 0.116 0.000 2.106 249 E HA -0.069 4.282 4.350 0.002 0.000 0.192 249 E C 1.992 178.659 176.600 0.111 0.000 0.984 249 E CA 1.735 58.190 56.400 0.093 0.000 0.806 249 E CB -0.588 29.152 29.700 0.067 0.000 0.750 249 E HN 0.694 nan 8.360 nan 0.000 0.458 250 S N -0.388 115.427 115.700 0.191 0.000 2.368 250 S HA -0.111 4.360 4.470 0.002 0.000 0.225 250 S C 1.635 176.434 174.600 0.331 0.000 1.030 250 S CA 1.118 59.502 58.200 0.306 0.000 0.999 250 S CB -0.454 62.924 63.200 0.297 0.000 0.844 250 S HN 0.391 nan 8.310 nan 0.000 0.459 251 F N 2.262 122.316 119.950 0.174 0.000 2.128 251 F HA 0.057 4.585 4.527 0.002 0.000 0.295 251 F C 2.331 178.259 175.800 0.214 0.000 1.100 251 F CA 1.077 59.204 58.000 0.211 0.000 1.260 251 F CB -0.118 38.996 39.000 0.190 0.000 1.009 251 F HN -0.033 nan 8.300 nan 0.000 0.476 252 R N -0.308 120.344 120.500 0.253 0.000 2.152 252 R HA -0.150 4.191 4.340 0.002 0.000 0.232 252 R C 2.329 178.631 176.300 0.003 0.000 1.117 252 R CA 1.530 57.711 56.100 0.135 0.000 0.981 252 R CB -0.276 30.107 30.300 0.138 0.000 0.870 252 R HN 0.315 nan 8.270 nan 0.000 0.451 253 R N -0.427 120.031 120.500 -0.071 0.000 2.087 253 R HA -0.030 4.311 4.340 0.002 0.000 0.216 253 R C 1.421 177.568 176.300 -0.255 0.000 1.114 253 R CA 0.931 56.892 56.100 -0.232 0.000 1.002 253 R CB -0.057 29.986 30.300 -0.428 0.000 0.903 253 R HN 0.172 nan 8.270 nan 0.000 0.445 254 Y N -1.001 119.291 120.300 -0.013 0.000 2.397 254 Y HA 0.035 4.586 4.550 0.001 0.000 0.292 254 Y C 0.891 176.792 175.900 0.001 0.000 1.115 254 Y CA -0.176 57.898 58.100 -0.043 0.000 1.208 254 Y CB 0.073 38.396 38.460 -0.228 0.000 1.046 254 Y HN 0.129 nan 8.280 nan 0.000 0.552 255 W N 4.994 126.192 121.300 -0.170 0.000 2.272 255 W HA 0.205 4.867 4.660 0.004 0.000 0.318 255 W C -2.526 173.871 176.519 -0.205 0.000 1.255 255 W CA -2.102 55.086 57.345 -0.261 0.000 1.200 255 W CB 1.072 30.023 29.460 -0.847 0.000 1.170 255 W HN -0.099 nan 8.180 nan 0.000 0.549 256 P HA 0.226 nan 4.420 nan 0.000 0.281 256 P C -0.799 176.047 177.300 -0.757 0.000 1.249 256 P CA -0.294 61.925 63.100 -1.467 0.000 0.810 256 P CB 0.924 31.973 31.700 -1.085 0.000 1.008 257 A N 1.868 124.163 122.820 -0.875 0.000 2.531 257 A HA 0.023 4.343 4.320 0.002 0.000 0.236 257 A C 1.156 178.401 177.584 -0.565 0.000 1.062 257 A CA 0.160 51.900 52.037 -0.496 0.000 0.760 257 A CB -0.437 18.116 19.000 -0.745 0.000 0.995 257 A HN 0.579 nan 8.150 nan 0.000 0.501 258 D N -0.129 119.939 120.400 -0.554 0.000 2.213 258 D HA 0.078 4.719 4.640 0.002 0.000 0.205 258 D C -0.227 175.784 176.300 -0.482 0.000 0.961 258 D CA 1.168 54.859 54.000 -0.515 0.000 0.853 258 D CB 0.207 40.575 40.800 -0.721 0.000 0.967 258 D HN 0.314 nan 8.370 nan 0.000 0.496 259 L N 0.850 121.712 121.223 -0.602 0.000 2.543 259 L HA 0.203 4.544 4.340 0.002 0.000 0.265 259 L C -1.676 174.906 176.870 -0.480 0.000 0.945 259 L CA -0.548 54.038 54.840 -0.424 0.000 0.869 259 L CB 1.955 43.880 42.059 -0.223 0.000 1.294 259 L HN -0.132 nan 8.230 nan 0.000 0.405 260 H N 6.252 125.156 119.070 -0.277 0.000 2.594 260 H HA 0.475 5.032 4.556 0.002 0.000 0.304 260 H C -0.504 174.707 175.328 -0.196 0.000 1.068 260 H CA -0.443 55.410 56.048 -0.325 0.000 1.308 260 H CB 1.343 30.891 29.762 -0.358 0.000 1.409 260 H HN 0.457 nan 8.280 nan 0.000 0.460 261 M N 5.674 125.273 119.600 -0.002 0.000 2.077 261 M HA 0.302 4.783 4.480 0.002 0.000 0.348 261 M C 0.234 176.548 176.300 0.023 0.000 1.252 261 M CA -0.279 55.065 55.300 0.075 0.000 1.096 261 M CB 0.015 32.690 32.600 0.125 0.000 1.568 261 M HN 0.543 nan 8.290 nan 0.000 0.456 262 I N -0.496 120.032 120.570 -0.070 0.000 3.074 262 I HA 0.919 5.090 4.170 0.002 0.000 0.310 262 I C 0.215 176.016 176.117 -0.527 0.000 1.153 262 I CA -1.087 60.073 61.300 -0.232 0.000 0.993 262 I CB 1.965 39.688 38.000 -0.460 0.000 1.237 262 I HN 0.549 nan 8.210 nan 0.000 0.443 263 G N 1.580 109.999 108.800 -0.635 0.000 2.539 263 G HA2 0.285 4.245 3.960 0.002 0.000 0.258 263 G HA3 0.285 4.245 3.960 0.002 0.000 0.258 263 G C 0.430 174.931 174.900 -0.665 0.000 1.202 263 G CA -0.491 43.960 45.100 -1.081 0.000 0.851 263 G HN 0.972 nan 8.290 nan 0.000 0.556 264 K N -0.514 119.456 120.400 -0.716 0.000 2.439 264 K HA -0.065 4.256 4.320 0.002 0.000 0.197 264 K C 1.153 177.648 176.600 -0.175 0.000 1.041 264 K CA 1.467 57.505 56.287 -0.416 0.000 0.970 264 K CB 0.159 32.417 32.500 -0.403 0.000 0.773 264 K HN 0.475 nan 8.250 nan 0.000 0.479 265 D N 2.051 122.432 120.400 -0.032 0.000 2.347 265 D HA -0.120 4.521 4.640 0.002 0.000 0.215 265 D C 1.369 177.784 176.300 0.192 0.000 0.976 265 D CA 0.483 54.589 54.000 0.176 0.000 0.884 265 D CB -0.146 40.914 40.800 0.433 0.000 0.915 265 D HN 0.668 nan 8.370 nan 0.000 0.526 266 I N -2.694 117.974 120.570 0.165 0.000 3.569 266 I HA 0.369 4.540 4.170 0.002 0.000 0.334 266 I C 1.378 177.643 176.117 0.247 0.000 1.570 266 I CA -0.668 60.843 61.300 0.351 0.000 1.082 266 I CB 0.170 38.452 38.000 0.471 0.000 1.323 266 I HN -0.226 nan 8.210 nan 0.000 0.489 267 I N 1.044 121.608 120.570 -0.009 0.000 2.500 267 I HA -0.079 4.092 4.170 0.002 0.000 0.252 267 I C 2.592 178.611 176.117 -0.163 0.000 1.142 267 I CA 1.070 62.310 61.300 -0.099 0.000 1.451 267 I CB 0.072 37.950 38.000 -0.203 0.000 1.093 267 I HN 0.295 nan 8.210 nan 0.000 0.430 268 R N -0.115 120.155 120.500 -0.383 0.000 2.092 268 R HA -0.141 4.200 4.340 0.002 0.000 0.231 268 R C 2.172 178.008 176.300 -0.774 0.000 1.119 268 R CA 1.635 57.341 56.100 -0.656 0.000 0.970 268 R CB -0.397 29.322 30.300 -0.969 0.000 0.864 268 R HN 0.315 nan 8.270 nan 0.000 0.440 269 F N -0.740 118.892 119.950 -0.530 0.000 2.134 269 F HA -0.170 4.358 4.527 0.002 0.000 0.299 269 F C 2.056 177.734 175.800 -0.204 0.000 1.097 269 F CA 1.437 59.149 58.000 -0.481 0.000 1.264 269 F CB -0.328 38.146 39.000 -0.877 0.000 1.001 269 F HN 0.115 nan 8.300 nan 0.000 0.479 270 H N -1.568 117.563 119.070 0.102 0.000 2.497 270 H HA 0.002 4.558 4.556 0.001 0.000 0.282 270 H C 2.168 177.637 175.328 0.235 0.000 1.003 270 H CA 1.693 57.854 56.048 0.188 0.000 1.307 270 H CB -0.107 29.691 29.762 0.060 0.000 1.437 270 H HN 0.225 nan 8.280 nan 0.000 0.544 271 T N -3.282 111.399 114.554 0.212 0.000 2.990 271 T HA 0.148 4.499 4.350 0.002 0.000 0.250 271 T C 1.559 176.469 174.700 0.350 0.000 1.041 271 T CA 0.394 62.679 62.100 0.308 0.000 1.010 271 T CB -0.090 68.850 68.868 0.119 0.000 1.003 271 T HN 0.060 nan 8.240 nan 0.000 0.499 272 V N -0.561 119.410 119.914 0.094 0.000 2.870 272 V HA 0.225 4.346 4.120 0.002 0.000 0.232 272 V C 2.068 178.172 176.094 0.015 0.000 1.161 272 V CA 0.385 62.722 62.300 0.060 0.000 1.204 272 V CB -0.741 31.042 31.823 -0.066 0.000 1.003 272 V HN 0.388 nan 8.190 nan 0.000 0.499 273 Y N -0.723 119.513 120.300 -0.106 0.000 2.133 273 Y HA -0.245 4.307 4.550 0.002 0.000 0.287 273 Y C 2.539 178.004 175.900 -0.725 0.000 1.134 273 Y CA 1.710 59.505 58.100 -0.509 0.000 1.133 273 Y CB -0.232 38.019 38.460 -0.349 0.000 0.987 273 Y HN 0.326 nan 8.280 nan 0.000 0.502 274 W N 3.570 124.773 121.300 -0.161 0.000 2.335 274 W HA -0.157 4.504 4.660 0.001 0.000 0.311 274 W C -1.016 175.566 176.519 0.104 0.000 1.213 274 W CA 1.199 58.585 57.345 0.069 0.000 1.274 274 W CB -1.109 28.459 29.460 0.179 0.000 1.148 274 W HN 0.062 nan 8.180 nan 0.000 0.498 275 P HA -0.116 nan 4.420 nan 0.000 0.217 275 P C 1.439 178.621 177.300 -0.197 0.000 1.151 275 P CA 2.651 65.698 63.100 -0.089 0.000 0.828 275 P CB -0.383 31.368 31.700 0.085 0.000 0.788 276 A N -0.434 122.244 122.820 -0.237 0.000 1.933 276 A HA -0.128 4.193 4.320 0.002 0.000 0.218 276 A C 2.202 179.573 177.584 -0.354 0.000 1.175 276 A CA 1.147 52.965 52.037 -0.365 0.000 0.628 276 A CB -1.793 17.069 19.000 -0.230 0.000 0.814 276 A HN 0.110 nan 8.150 nan 0.000 0.444 277 F N -0.160 119.582 119.950 -0.346 0.000 2.102 277 F HA -0.164 4.364 4.527 0.002 0.000 0.298 277 F C 2.134 177.764 175.800 -0.284 0.000 1.105 277 F CA 0.881 58.632 58.000 -0.416 0.000 1.239 277 F CB -0.313 38.518 39.000 -0.281 0.000 0.991 277 F HN 0.119 nan 8.300 nan 0.000 0.474 278 L N -0.664 120.457 121.223 -0.171 0.000 2.156 278 L HA -0.204 4.137 4.340 0.002 0.000 0.208 278 L C 2.389 179.229 176.870 -0.050 0.000 1.095 278 L CA 0.977 55.711 54.840 -0.176 0.000 0.770 278 L CB -0.529 41.346 42.059 -0.306 0.000 0.914 278 L HN 0.201 nan 8.230 nan 0.000 0.439 279 M N -1.073 118.481 119.600 -0.076 0.000 2.117 279 M HA -0.218 4.263 4.480 0.002 0.000 0.262 279 M C 2.615 178.977 176.300 0.102 0.000 1.065 279 M CA 1.838 57.144 55.300 0.010 0.000 1.114 279 M CB -0.347 32.251 32.600 -0.002 0.000 1.361 279 M HN 0.210 nan 8.290 nan 0.000 0.408 280 S N 0.130 115.871 115.700 0.069 0.000 2.383 280 S HA -0.043 4.428 4.470 0.002 0.000 0.227 280 S C 1.863 176.560 174.600 0.161 0.000 1.026 280 S CA 1.271 59.601 58.200 0.216 0.000 0.981 280 S CB -0.113 63.299 63.200 0.353 0.000 0.818 280 S HN 0.489 nan 8.310 nan 0.000 0.472 281 A N -0.073 122.811 122.820 0.107 0.000 2.167 281 A HA 0.438 4.759 4.320 0.002 0.000 0.214 281 A C 1.607 179.261 177.584 0.118 0.000 1.151 281 A CA 0.956 53.053 52.037 0.100 0.000 0.735 281 A CB -1.130 17.913 19.000 0.071 0.000 0.802 281 A HN 1.432 nan 8.150 nan 0.000 0.467 282 G N -1.045 107.825 108.800 0.117 0.000 2.248 282 G HA2 -0.180 3.781 3.960 0.002 0.000 0.263 282 G HA3 -0.180 3.781 3.960 0.002 0.000 0.263 282 G C -0.223 174.772 174.900 0.159 0.000 1.082 282 G CA 0.388 45.563 45.100 0.125 0.000 0.863 282 G HN 0.487 nan 8.290 nan 0.000 0.495 283 L N -0.332 120.989 121.223 0.164 0.000 2.362 283 L HA 0.548 4.889 4.340 0.002 0.000 0.271 283 L C -2.032 174.989 176.870 0.252 0.000 1.002 283 L CA -2.617 52.384 54.840 0.268 0.000 0.818 283 L CB 2.167 44.390 42.059 0.275 0.000 1.298 283 L HN -0.116 nan 8.230 nan 0.000 0.420 284 P HA 0.138 nan 4.420 nan 0.000 0.268 284 P C -0.888 176.440 177.300 0.047 0.000 1.205 284 P CA -0.083 63.085 63.100 0.114 0.000 0.771 284 P CB 0.417 32.138 31.700 0.034 0.000 0.858 285 L N 4.637 125.821 121.223 -0.066 0.000 2.375 285 L HA 0.387 4.728 4.340 0.002 0.000 0.271 285 L C -1.765 175.016 176.870 -0.149 0.000 1.107 285 L CA -2.239 52.564 54.840 -0.062 0.000 0.806 285 L CB 0.164 42.188 42.059 -0.059 0.000 1.146 285 L HN 0.252 nan 8.230 nan 0.000 0.447 286 P HA 0.049 nan 4.420 nan 0.000 0.269 286 P C -0.367 176.890 177.300 -0.073 0.000 1.209 286 P CA -0.179 62.768 63.100 -0.255 0.000 0.776 286 P CB 0.906 32.503 31.700 -0.172 0.000 0.876 287 K N 1.041 121.327 120.400 -0.190 0.000 2.103 287 K HA -0.033 4.288 4.320 0.002 0.000 0.204 287 K C 1.221 177.806 176.600 -0.025 0.000 1.052 287 K CA 1.054 57.295 56.287 -0.076 0.000 0.945 287 K CB 0.160 32.593 32.500 -0.111 0.000 0.722 287 K HN 0.394 nan 8.250 nan 0.000 0.443 288 R N 0.358 120.757 120.500 -0.168 0.000 2.566 288 R HA 0.310 4.651 4.340 0.002 0.000 0.271 288 R C -1.917 174.236 176.300 -0.246 0.000 1.071 288 R CA -0.486 55.513 56.100 -0.168 0.000 0.915 288 R CB 1.155 31.421 30.300 -0.057 0.000 1.228 288 R HN -0.121 nan 8.270 nan 0.000 0.449 289 I N 4.310 124.713 120.570 -0.279 0.000 2.406 289 I HA 0.394 4.565 4.170 0.002 0.000 0.290 289 I C -1.016 175.062 176.117 -0.065 0.000 0.999 289 I CA -0.289 60.905 61.300 -0.177 0.000 1.124 289 I CB 1.618 39.466 38.000 -0.254 0.000 1.289 289 I HN 0.453 nan 8.210 nan 0.000 0.441 290 F N 5.800 125.660 119.950 -0.151 0.000 2.493 290 F HA 0.797 5.324 4.527 0.000 0.000 0.329 290 F C -0.139 175.558 175.800 -0.170 0.000 1.126 290 F CA -0.604 57.325 58.000 -0.119 0.000 0.937 290 F CB 1.312 40.299 39.000 -0.022 0.000 1.146 290 F HN 0.484 nan 8.300 nan 0.000 0.442 291 A N 4.676 127.103 122.820 -0.654 0.000 2.260 291 A HA 0.544 4.865 4.320 0.002 0.000 0.314 291 A C -1.166 175.992 177.584 -0.710 0.000 1.257 291 A CA -0.524 51.146 52.037 -0.612 0.000 0.871 291 A CB -0.163 18.501 19.000 -0.560 0.000 1.166 291 A HN 0.917 nan 8.150 nan 0.000 0.522 292 H N 0.814 119.548 119.070 -0.559 0.000 2.483 292 H HA 0.714 5.270 4.556 0.001 0.000 0.338 292 H C 0.638 175.615 175.328 -0.586 0.000 1.152 292 H CA -0.168 55.444 56.048 -0.727 0.000 1.264 292 H CB 0.787 29.983 29.762 -0.944 0.000 1.510 292 H HN 0.622 nan 8.280 nan 0.000 0.530 293 G N 0.278 108.896 108.800 -0.302 0.000 2.611 293 G HA2 0.206 4.167 3.960 0.002 0.000 0.273 293 G HA3 0.206 4.167 3.960 0.002 0.000 0.273 293 G C -0.981 173.813 174.900 -0.177 0.000 1.305 293 G CA -1.126 43.812 45.100 -0.270 0.000 1.010 293 G HN 0.662 nan 8.290 nan 0.000 0.509 294 W N -1.161 120.147 121.300 0.014 0.000 2.448 294 W HA 0.579 5.240 4.660 0.003 0.000 0.339 294 W C -0.037 176.448 176.519 -0.058 0.000 1.124 294 W CA -0.764 56.589 57.345 0.013 0.000 1.262 294 W CB 1.263 30.710 29.460 -0.022 0.000 1.251 294 W HN 0.063 nan 8.180 nan 0.000 0.597 295 L N 3.660 125.026 121.223 0.239 0.000 2.298 295 L HA 0.524 4.865 4.340 0.002 0.000 0.284 295 L C -0.664 176.345 176.870 0.232 0.000 1.013 295 L CA -0.743 54.159 54.840 0.103 0.000 0.824 295 L CB 0.429 42.413 42.059 -0.124 0.000 1.221 295 L HN 0.220 nan 8.230 nan 0.000 0.418 296 L N 2.784 124.114 121.223 0.178 0.000 2.346 296 L HA 0.456 4.797 4.340 0.002 0.000 0.276 296 L C -0.077 176.723 176.870 -0.116 0.000 1.006 296 L CA -0.634 54.235 54.840 0.048 0.000 0.817 296 L CB 1.985 44.041 42.059 -0.004 0.000 1.272 296 L HN 0.467 nan 8.230 nan 0.000 0.421 297 N N 2.107 120.650 118.700 -0.261 0.000 2.513 297 N HA 0.164 4.904 4.740 0.002 0.000 0.268 297 N C -0.762 174.578 175.510 -0.283 0.000 1.180 297 N CA -0.031 52.724 53.050 -0.491 0.000 0.948 297 N CB 0.749 39.009 38.487 -0.378 0.000 1.083 297 N HN 0.435 nan 8.380 nan 0.000 0.455 298 R N 2.528 122.858 120.500 -0.284 0.000 2.312 298 R HA 0.487 4.828 4.340 0.002 0.000 0.311 298 R C 0.856 177.079 176.300 -0.129 0.000 1.004 298 R CA -0.009 55.998 56.100 -0.155 0.000 0.902 298 R CB 0.919 31.153 30.300 -0.110 0.000 1.073 298 R HN 0.903 nan 8.270 nan 0.000 0.457 299 G N 2.784 111.530 108.800 -0.090 0.000 2.554 299 G HA2 -0.301 3.660 3.960 0.002 0.000 0.253 299 G HA3 -0.301 3.660 3.960 0.002 0.000 0.253 299 G C -0.647 174.213 174.900 -0.067 0.000 1.172 299 G CA 0.014 45.073 45.100 -0.067 0.000 0.950 299 G HN 0.710 nan 8.290 nan 0.000 0.557 300 E N 1.084 121.249 120.200 -0.057 0.000 2.214 300 E HA 0.629 4.980 4.350 0.002 0.000 0.274 300 E C 1.013 177.583 176.600 -0.050 0.000 0.977 300 E CA -0.394 55.979 56.400 -0.045 0.000 0.827 300 E CB 2.349 32.032 29.700 -0.028 0.000 1.130 300 E HN 0.636 nan 8.360 nan 0.000 0.394 301 K N 2.002 122.379 120.400 -0.039 0.000 2.025 301 K HA -0.016 4.305 4.320 0.002 0.000 0.207 301 K C 0.348 176.942 176.600 -0.009 0.000 1.049 301 K CA 0.887 57.157 56.287 -0.029 0.000 0.933 301 K CB 0.209 32.699 32.500 -0.018 0.000 0.714 301 K HN 0.554 nan 8.250 nan 0.000 0.438 302 M N 1.806 121.403 119.600 -0.005 0.000 2.080 302 M HA 0.129 4.609 4.480 0.002 0.000 0.350 302 M C -0.063 176.241 176.300 0.005 0.000 1.173 302 M CA -0.094 55.209 55.300 0.005 0.000 1.052 302 M CB 0.933 33.536 32.600 0.005 0.000 1.577 302 M HN -0.014 nan 8.290 nan 0.000 0.455 303 S N 2.486 118.194 115.700 0.014 0.000 2.614 303 S HA 0.265 4.736 4.470 0.002 0.000 0.265 303 S C 1.009 175.619 174.600 0.018 0.000 1.303 303 S CA -0.215 57.997 58.200 0.019 0.000 1.000 303 S CB 0.871 64.091 63.200 0.033 0.000 0.935 303 S HN 0.714 nan 8.310 nan 0.000 0.551 304 K N 0.878 121.290 120.400 0.021 0.000 2.426 304 K HA 0.092 4.413 4.320 0.002 0.000 0.193 304 K C 1.345 177.958 176.600 0.023 0.000 1.028 304 K CA 0.660 56.958 56.287 0.018 0.000 1.047 304 K CB 0.212 32.722 32.500 0.016 0.000 0.821 304 K HN 0.652 nan 8.250 nan 0.000 0.513 305 S N -0.434 115.286 115.700 0.033 0.000 2.882 305 S HA 0.056 4.527 4.470 0.002 0.000 0.258 305 S C 1.681 176.303 174.600 0.037 0.000 1.081 305 S CA -0.421 57.803 58.200 0.041 0.000 0.886 305 S CB -0.284 62.958 63.200 0.071 0.000 0.855 305 S HN 0.309 nan 8.310 nan 0.000 0.467 306 I N -0.960 119.627 120.570 0.028 0.000 4.035 306 I HA 0.645 4.816 4.170 0.002 0.000 0.321 306 I C 1.230 177.344 176.117 -0.005 0.000 1.289 306 I CA 0.298 61.591 61.300 -0.012 0.000 1.236 306 I CB 0.375 38.328 38.000 -0.077 0.000 1.076 306 I HN 0.514 nan 8.210 nan 0.000 0.418 307 G N 2.378 111.186 108.800 0.013 0.000 2.545 307 G HA2 -0.294 3.667 3.960 0.002 0.000 0.240 307 G HA3 -0.294 3.667 3.960 0.002 0.000 0.240 307 G C -0.533 174.383 174.900 0.027 0.000 1.172 307 G CA 0.092 45.201 45.100 0.016 0.000 0.949 307 G HN 0.494 nan 8.290 nan 0.000 0.574 308 N N 1.012 119.731 118.700 0.032 0.000 2.431 308 N HA 0.338 5.079 4.740 0.002 0.000 0.265 308 N C 1.559 177.113 175.510 0.074 0.000 1.184 308 N CA 0.712 53.789 53.050 0.046 0.000 0.943 308 N CB 1.369 39.883 38.487 0.046 0.000 1.080 308 N HN 0.588 nan 8.380 nan 0.000 0.477 309 V N 3.429 123.389 119.914 0.077 0.000 2.591 309 V HA -0.142 3.979 4.120 0.002 0.000 0.249 309 V C 1.889 178.104 176.094 0.202 0.000 1.053 309 V CA 1.531 63.905 62.300 0.124 0.000 1.068 309 V CB -0.292 31.559 31.823 0.048 0.000 0.689 309 V HN 0.760 nan 8.190 nan 0.000 0.462 310 V N -1.982 118.027 119.914 0.158 0.000 3.623 310 V HA 0.194 4.315 4.120 0.002 0.000 0.271 310 V C 0.625 176.827 176.094 0.180 0.000 1.248 310 V CA 0.268 62.696 62.300 0.214 0.000 1.156 310 V CB -0.389 31.528 31.823 0.157 0.000 0.870 310 V HN 0.447 nan 8.190 nan 0.000 0.453 311 D N 1.583 122.065 120.400 0.137 0.000 2.336 311 D HA 0.302 4.943 4.640 0.002 0.000 0.249 311 D C -1.482 174.882 176.300 0.108 0.000 1.213 311 D CA -2.207 51.855 54.000 0.104 0.000 0.870 311 D CB 1.877 42.719 40.800 0.070 0.000 1.076 311 D HN 0.127 nan 8.370 nan 0.000 0.483 312 P HA -0.149 nan 4.420 nan 0.000 0.216 312 P C 1.494 178.848 177.300 0.091 0.000 1.153 312 P CA 0.505 63.668 63.100 0.105 0.000 0.848 312 P CB 0.261 32.026 31.700 0.109 0.000 0.787 313 V N 0.228 120.180 119.914 0.063 0.000 2.332 313 V HA -0.270 3.851 4.120 0.002 0.000 0.248 313 V C 2.373 178.498 176.094 0.052 0.000 1.055 313 V CA 2.322 64.652 62.300 0.049 0.000 1.038 313 V CB -1.541 30.295 31.823 0.021 0.000 0.651 313 V HN 0.158 nan 8.190 nan 0.000 0.450 314 N N 0.361 119.093 118.700 0.053 0.000 2.120 314 N HA -0.134 4.607 4.740 0.002 0.000 0.188 314 N C 1.658 177.202 175.510 0.056 0.000 1.024 314 N CA 1.588 54.663 53.050 0.043 0.000 0.852 314 N CB -0.327 38.187 38.487 0.045 0.000 1.003 314 N HN 0.460 nan 8.380 nan 0.000 0.424 315 L N -0.552 120.744 121.223 0.121 0.000 2.046 315 L HA -0.119 4.222 4.340 0.002 0.000 0.208 315 L C 2.173 179.173 176.870 0.217 0.000 1.077 315 L CA 0.707 55.686 54.840 0.232 0.000 0.747 315 L CB -0.445 41.753 42.059 0.230 0.000 0.896 315 L HN 0.064 nan 8.230 nan 0.000 0.432 316 V N -0.407 119.592 119.914 0.142 0.000 2.427 316 V HA -0.254 3.867 4.120 0.002 0.000 0.248 316 V C 2.038 178.182 176.094 0.083 0.000 1.051 316 V CA 1.746 64.120 62.300 0.123 0.000 1.048 316 V CB -0.503 31.382 31.823 0.104 0.000 0.666 316 V HN 0.416 nan 8.190 nan 0.000 0.456 317 D N -0.154 120.274 120.400 0.046 0.000 2.144 317 D HA -0.101 4.540 4.640 0.002 0.000 0.200 317 D C 2.279 178.563 176.300 -0.027 0.000 0.978 317 D CA 1.690 55.698 54.000 0.014 0.000 0.833 317 D CB -0.243 40.560 40.800 0.005 0.000 0.961 317 D HN 0.408 nan 8.370 nan 0.000 0.470 318 T N -0.205 114.286 114.554 -0.105 0.000 2.698 318 T HA -0.034 4.317 4.350 0.002 0.000 0.260 318 T C 1.703 176.171 174.700 -0.386 0.000 1.044 318 T CA 0.833 62.731 62.100 -0.338 0.000 1.149 318 T CB -0.311 68.132 68.868 -0.710 0.000 0.864 318 T HN 0.109 nan 8.240 nan 0.000 0.419 319 F N 0.908 120.832 119.950 -0.043 0.000 2.656 319 F HA 0.457 4.986 4.527 0.002 0.000 0.291 319 F C 1.516 177.340 175.800 0.041 0.000 1.122 319 F CA 0.203 58.173 58.000 -0.049 0.000 1.427 319 F CB 0.228 39.151 39.000 -0.128 0.000 1.125 319 F HN 0.387 nan 8.300 nan 0.000 0.583 320 G N 0.768 109.688 108.800 0.200 0.000 2.697 320 G HA2 -0.148 3.812 3.960 0.002 0.000 0.686 320 G HA3 -0.148 3.812 3.960 0.002 0.000 0.686 320 G C -0.054 174.948 174.900 0.170 0.000 1.179 320 G CA -0.432 44.763 45.100 0.158 0.000 0.765 320 G HN 0.142 nan 8.290 nan 0.000 0.649 321 L N 0.735 122.040 121.223 0.136 0.000 1.955 321 L HA 0.056 4.397 4.340 0.002 0.000 0.213 321 L C 2.375 179.348 176.870 0.171 0.000 1.072 321 L CA 3.086 58.011 54.840 0.142 0.000 0.755 321 L CB -0.610 41.519 42.059 0.116 0.000 0.888 321 L HN 0.671 nan 8.230 nan 0.000 0.432 322 D N -1.023 119.484 120.400 0.177 0.000 2.218 322 D HA -0.190 4.450 4.640 0.002 0.000 0.204 322 D C 2.214 178.686 176.300 0.287 0.000 0.976 322 D CA 1.007 55.145 54.000 0.230 0.000 0.853 322 D CB -0.008 40.931 40.800 0.232 0.000 0.939 322 D HN 0.451 nan 8.370 nan 0.000 0.481 323 Q N -0.018 119.942 119.800 0.267 0.000 2.084 323 Q HA -0.068 4.273 4.340 0.002 0.000 0.202 323 Q C 2.370 178.505 176.000 0.225 0.000 0.978 323 Q CA 0.614 56.573 55.803 0.260 0.000 0.844 323 Q CB -0.275 28.602 28.738 0.232 0.000 0.898 323 Q HN 0.154 nan 8.270 nan 0.000 0.426 324 V N 0.345 120.369 119.914 0.184 0.000 2.323 324 V HA -0.232 3.889 4.120 0.002 0.000 0.244 324 V C 2.122 178.330 176.094 0.189 0.000 1.041 324 V CA 1.743 64.135 62.300 0.153 0.000 1.025 324 V CB -0.427 31.477 31.823 0.136 0.000 0.656 324 V HN 0.288 nan 8.190 nan 0.000 0.451 325 R N -0.962 119.657 120.500 0.197 0.000 2.096 325 R HA -0.239 4.102 4.340 0.002 0.000 0.240 325 R C 2.346 178.750 176.300 0.174 0.000 1.139 325 R CA 2.384 58.594 56.100 0.184 0.000 0.952 325 R CB -0.618 29.801 30.300 0.199 0.000 0.854 325 R HN 0.641 nan 8.270 nan 0.000 0.436 326 Y N 0.626 120.988 120.300 0.103 0.000 2.114 326 Y HA -0.279 4.272 4.550 0.001 0.000 0.284 326 Y C 2.079 177.972 175.900 -0.012 0.000 1.143 326 Y CA 1.592 59.715 58.100 0.039 0.000 1.135 326 Y CB -0.590 37.892 38.460 0.036 0.000 0.980 326 Y HN 0.023 nan 8.280 nan 0.000 0.499 327 F N 0.597 120.453 119.950 -0.156 0.000 2.065 327 F HA -0.283 4.245 4.527 0.002 0.000 0.298 327 F C 1.891 177.508 175.800 -0.306 0.000 1.112 327 F CA 2.105 59.932 58.000 -0.287 0.000 1.212 327 F CB -0.719 38.165 39.000 -0.194 0.000 0.975 327 F HN 0.082 nan 8.300 nan 0.000 0.476 328 L N -0.198 120.851 121.223 -0.291 0.000 2.131 328 L HA -0.210 4.131 4.340 0.002 0.000 0.210 328 L C 2.353 179.098 176.870 -0.208 0.000 1.092 328 L CA 1.012 55.649 54.840 -0.338 0.000 0.759 328 L CB -0.687 41.359 42.059 -0.020 0.000 0.903 328 L HN 0.263 nan 8.230 nan 0.000 0.435 329 L N -0.903 120.205 121.223 -0.191 0.000 2.341 329 L HA -0.051 4.290 4.340 0.002 0.000 0.214 329 L C 2.620 179.311 176.870 -0.297 0.000 1.115 329 L CA 0.285 55.023 54.840 -0.169 0.000 0.820 329 L CB -0.216 41.744 42.059 -0.165 0.000 0.944 329 L HN 0.190 nan 8.230 nan 0.000 0.452 330 R N 0.612 120.787 120.500 -0.542 0.000 2.087 330 R HA -0.092 4.249 4.340 0.002 0.000 0.216 330 R C 2.095 178.110 176.300 -0.475 0.000 1.114 330 R CA 1.129 56.869 56.100 -0.599 0.000 1.002 330 R CB -0.131 29.506 30.300 -1.106 0.000 0.903 330 R HN 0.075 nan 8.270 nan 0.000 0.445 331 E N -0.260 119.561 120.200 -0.633 0.000 2.038 331 E HA -0.040 4.311 4.350 0.002 0.000 0.195 331 E C -0.389 175.968 176.600 -0.405 0.000 1.000 331 E CA 1.252 57.305 56.400 -0.578 0.000 0.803 331 E CB 0.041 29.131 29.700 -1.017 0.000 0.750 331 E HN 0.103 nan 8.360 nan 0.000 0.448 332 V N 2.621 122.292 119.914 -0.406 0.000 2.407 332 V HA 0.279 4.400 4.120 0.002 0.000 0.278 332 V C -2.306 173.597 176.094 -0.318 0.000 1.037 332 V CA -1.830 60.286 62.300 -0.307 0.000 0.900 332 V CB 1.208 32.854 31.823 -0.296 0.000 0.983 332 V HN 0.165 nan 8.190 nan 0.000 0.459 333 P HA 0.045 nan 4.420 nan 0.000 0.263 333 P C -0.526 176.537 177.300 -0.395 0.000 1.195 333 P CA -0.057 62.483 63.100 -0.932 0.000 0.762 333 P CB 0.096 31.421 31.700 -0.626 0.000 0.799 334 F N 3.477 123.214 119.950 -0.356 0.000 2.541 334 F HA 0.365 4.892 4.527 0.001 0.000 0.378 334 F C 1.555 177.448 175.800 0.154 0.000 1.068 334 F CA 1.903 59.906 58.000 0.006 0.000 1.199 334 F CB -0.072 38.938 39.000 0.016 0.000 1.091 334 F HN 0.651 nan 8.300 nan 0.000 0.555 335 G N 3.862 112.458 108.800 -0.340 0.000 2.278 335 G HA2 -0.188 3.772 3.960 0.002 0.000 0.210 335 G HA3 -0.188 3.772 3.960 0.002 0.000 0.210 335 G C 0.056 174.807 174.900 -0.247 0.000 1.000 335 G CA -0.248 44.703 45.100 -0.249 0.000 0.635 335 G HN 0.594 nan 8.290 nan 0.000 0.495 336 Q N 0.833 120.525 119.800 -0.179 0.000 2.215 336 Q HA 0.478 4.819 4.340 0.002 0.000 0.256 336 Q C -0.955 174.970 176.000 -0.126 0.000 0.972 336 Q CA -0.885 54.830 55.803 -0.147 0.000 0.889 336 Q CB 1.303 29.965 28.738 -0.128 0.000 1.281 336 Q HN 0.308 nan 8.270 nan 0.000 0.456 337 D N 0.571 120.917 120.400 -0.088 0.000 2.382 337 D HA 0.327 4.968 4.640 0.002 0.000 0.245 337 D C -0.280 175.989 176.300 -0.052 0.000 1.120 337 D CA 0.377 54.356 54.000 -0.035 0.000 0.890 337 D CB 1.320 42.133 40.800 0.021 0.000 1.201 337 D HN 0.638 nan 8.370 nan 0.000 0.433 338 G N -0.457 108.315 108.800 -0.047 0.000 2.680 338 G HA2 0.580 4.541 3.960 0.002 0.000 0.290 338 G HA3 0.580 4.541 3.960 0.002 0.000 0.290 338 G C -1.169 173.730 174.900 -0.003 0.000 1.355 338 G CA -0.629 44.428 45.100 -0.070 0.000 0.903 338 G HN 0.433 nan 8.290 nan 0.000 0.474 339 S N -1.133 114.575 115.700 0.014 0.000 2.549 339 S HA 0.849 5.320 4.470 0.002 0.000 0.280 339 S C -1.063 173.639 174.600 0.170 0.000 1.109 339 S CA -0.834 57.409 58.200 0.071 0.000 0.905 339 S CB 1.661 64.862 63.200 0.001 0.000 1.081 339 S HN 1.674 nan 8.310 nan 0.000 0.477 340 Y N -0.074 120.236 120.300 0.016 0.000 2.609 340 Y HA 0.826 5.377 4.550 0.002 0.000 0.336 340 Y C -1.089 174.835 175.900 0.040 0.000 1.129 340 Y CA -0.998 57.161 58.100 0.098 0.000 1.040 340 Y CB 0.859 39.473 38.460 0.258 0.000 1.310 340 Y HN 0.909 nan 8.280 nan 0.000 0.460 341 N N -0.671 118.033 118.700 0.006 0.000 3.229 341 N HA 0.238 4.979 4.740 0.002 0.000 0.315 341 N C 0.152 175.637 175.510 -0.041 0.000 1.520 341 N CA -0.581 52.403 53.050 -0.110 0.000 0.769 341 N CB 0.932 39.366 38.487 -0.088 0.000 1.766 341 N HN 0.852 nan 8.380 nan 0.000 0.618 342 E N -0.803 119.376 120.200 -0.036 0.000 2.077 342 E HA -0.195 4.156 4.350 0.002 0.000 0.193 342 E C 0.126 176.695 176.600 -0.051 0.000 0.989 342 E CA 1.481 57.878 56.400 -0.005 0.000 0.800 342 E CB -0.108 29.626 29.700 0.057 0.000 0.746 342 E HN 0.513 nan 8.360 nan 0.000 0.452 343 D N -0.035 120.350 120.400 -0.025 0.000 2.183 343 D HA -0.098 4.543 4.640 0.002 0.000 0.203 343 D C 1.775 178.047 176.300 -0.047 0.000 0.969 343 D CA 1.005 54.997 54.000 -0.014 0.000 0.842 343 D CB -0.109 40.697 40.800 0.010 0.000 0.957 343 D HN 0.248 nan 8.370 nan 0.000 0.484 344 A N 0.971 123.762 122.820 -0.048 0.000 1.902 344 A HA -0.134 4.187 4.320 0.002 0.000 0.217 344 A C 2.331 179.810 177.584 -0.176 0.000 1.181 344 A CA 0.880 52.922 52.037 0.009 0.000 0.623 344 A CB -0.612 18.493 19.000 0.175 0.000 0.818 344 A HN 0.169 nan 8.150 nan 0.000 0.443 345 I N -0.480 119.713 120.570 -0.628 0.000 2.163 345 I HA -0.222 3.949 4.170 0.002 0.000 0.240 345 I C 2.301 178.062 176.117 -0.593 0.000 1.081 345 I CA 1.252 61.872 61.300 -1.134 0.000 1.353 345 I CB -0.424 36.632 38.000 -1.573 0.000 1.054 345 I HN 0.257 nan 8.210 nan 0.000 0.407 346 I N 1.115 121.460 120.570 -0.376 0.000 2.151 346 I HA -0.262 3.909 4.170 0.002 0.000 0.243 346 I C 2.716 178.825 176.117 -0.014 0.000 1.080 346 I CA 1.858 63.106 61.300 -0.087 0.000 1.339 346 I CB -0.983 37.062 38.000 0.073 0.000 1.039 346 I HN 0.301 nan 8.210 nan 0.000 0.409 347 G N 0.413 109.202 108.800 -0.018 0.000 2.446 347 G HA2 -0.320 3.641 3.960 0.002 0.000 0.217 347 G HA3 -0.320 3.641 3.960 0.002 0.000 0.217 347 G C 1.737 176.662 174.900 0.041 0.000 1.168 347 G CA 0.977 46.093 45.100 0.026 0.000 0.771 347 G HN 0.200 nan 8.290 nan 0.000 0.551 348 R N 0.015 120.540 120.500 0.041 0.000 2.075 348 R HA 0.039 4.380 4.340 0.002 0.000 0.232 348 R C 2.644 179.006 176.300 0.103 0.000 1.126 348 R CA 1.296 57.459 56.100 0.106 0.000 0.963 348 R CB -0.860 29.583 30.300 0.239 0.000 0.858 348 R HN 0.222 nan 8.270 nan 0.000 0.435 349 V N 1.318 121.262 119.914 0.050 0.000 2.343 349 V HA -0.220 3.901 4.120 0.002 0.000 0.247 349 V C 1.620 177.770 176.094 0.092 0.000 1.051 349 V CA 2.077 64.421 62.300 0.073 0.000 1.036 349 V CB -0.552 31.302 31.823 0.050 0.000 0.654 349 V HN 0.391 nan 8.190 nan 0.000 0.451 350 N N 0.089 118.846 118.700 0.095 0.000 2.250 350 N HA 0.006 4.747 4.740 0.002 0.000 0.181 350 N C 1.734 177.295 175.510 0.084 0.000 1.017 350 N CA 1.456 54.568 53.050 0.104 0.000 0.866 350 N CB -0.273 38.281 38.487 0.111 0.000 0.985 350 N HN 0.483 nan 8.380 nan 0.000 0.429 351 A N 0.946 123.813 122.820 0.078 0.000 1.850 351 A HA -0.014 4.307 4.320 0.002 0.000 0.212 351 A C 1.709 179.360 177.584 0.111 0.000 1.208 351 A CA 1.268 53.355 52.037 0.084 0.000 0.609 351 A CB -0.402 18.645 19.000 0.077 0.000 0.860 351 A HN 0.051 nan 8.150 nan 0.000 0.448 352 D N -0.113 120.348 120.400 0.102 0.000 2.103 352 D HA -0.007 4.634 4.640 0.002 0.000 0.199 352 D C 1.966 178.389 176.300 0.205 0.000 0.978 352 D CA 1.008 55.117 54.000 0.182 0.000 0.829 352 D CB -0.110 40.594 40.800 -0.160 0.000 0.981 352 D HN 0.392 nan 8.370 nan 0.000 0.464 353 L N 0.083 121.266 121.223 -0.066 0.000 2.185 353 L HA 0.173 4.514 4.340 0.002 0.000 0.198 353 L C 2.391 179.139 176.870 -0.204 0.000 1.079 353 L CA 0.759 55.404 54.840 -0.325 0.000 0.780 353 L CB -0.421 41.418 42.059 -0.366 0.000 0.955 353 L HN -0.053 nan 8.230 nan 0.000 0.462 354 A N 0.162 122.996 122.820 0.024 0.000 1.930 354 A HA -0.212 4.109 4.320 0.002 0.000 0.217 354 A C 1.973 179.599 177.584 0.070 0.000 1.175 354 A CA 2.376 54.484 52.037 0.119 0.000 0.627 354 A CB -0.568 18.516 19.000 0.139 0.000 0.815 354 A HN 0.498 nan 8.150 nan 0.000 0.443 355 N N -1.149 117.579 118.700 0.047 0.000 2.413 355 N HA -0.045 4.696 4.740 0.002 0.000 0.193 355 N C 1.677 177.190 175.510 0.006 0.000 1.043 355 N CA 1.271 54.341 53.050 0.034 0.000 0.910 355 N CB -0.248 38.268 38.487 0.049 0.000 1.111 355 N HN 0.294 nan 8.380 nan 0.000 0.452 356 E N -0.363 119.858 120.200 0.035 0.000 2.085 356 E HA -0.133 4.218 4.350 0.002 0.000 0.194 356 E C 1.673 178.182 176.600 -0.151 0.000 0.994 356 E CA 1.228 57.630 56.400 0.003 0.000 0.801 356 E CB -0.196 29.604 29.700 0.168 0.000 0.743 356 E HN 0.401 nan 8.360 nan 0.000 0.453 357 L N -1.086 120.019 121.223 -0.197 0.000 2.286 357 L HA 0.356 4.697 4.340 0.002 0.000 0.203 357 L C 2.044 178.818 176.870 -0.161 0.000 1.068 357 L CA 1.676 56.321 54.840 -0.326 0.000 0.811 357 L CB -0.640 41.096 42.059 -0.538 0.000 0.989 357 L HN 0.176 nan 8.230 nan 0.000 0.467 358 G N -0.194 108.561 108.800 -0.075 0.000 2.453 358 G HA2 -0.308 3.653 3.960 0.002 0.000 0.215 358 G HA3 -0.308 3.653 3.960 0.002 0.000 0.215 358 G C 1.319 176.243 174.900 0.040 0.000 1.201 358 G CA 1.102 46.273 45.100 0.118 0.000 0.784 358 G HN 0.522 nan 8.290 nan 0.000 0.545 359 N N -0.127 118.569 118.700 -0.006 0.000 2.188 359 N HA -0.052 4.689 4.740 0.002 0.000 0.184 359 N C 2.025 177.464 175.510 -0.118 0.000 1.018 359 N CA 0.704 53.730 53.050 -0.040 0.000 0.858 359 N CB -0.137 38.331 38.487 -0.032 0.000 0.989 359 N HN 0.235 nan 8.380 nan 0.000 0.426 360 L N 1.035 122.163 121.223 -0.159 0.000 2.042 360 L HA -0.088 4.253 4.340 0.002 0.000 0.210 360 L C 2.055 178.780 176.870 -0.242 0.000 1.076 360 L CA 1.512 56.190 54.840 -0.270 0.000 0.749 360 L CB -0.672 41.249 42.059 -0.229 0.000 0.893 360 L HN 0.121 nan 8.230 nan 0.000 0.432 361 A N -1.165 121.575 122.820 -0.133 0.000 1.873 361 A HA -0.226 4.095 4.320 0.002 0.000 0.215 361 A C 2.265 179.818 177.584 -0.052 0.000 1.186 361 A CA 1.577 53.568 52.037 -0.076 0.000 0.616 361 A CB -0.696 18.296 19.000 -0.012 0.000 0.823 361 A HN 0.561 nan 8.150 nan 0.000 0.442 362 Q N 0.001 119.781 119.800 -0.033 0.000 2.046 362 Q HA -0.093 4.248 4.340 0.002 0.000 0.200 362 Q C 2.213 178.206 176.000 -0.011 0.000 0.975 362 Q CA 1.860 57.658 55.803 -0.008 0.000 0.836 362 Q CB -0.317 28.427 28.738 0.010 0.000 0.896 362 Q HN 0.626 nan 8.270 nan 0.000 0.428 363 R N -0.195 120.276 120.500 -0.048 0.000 2.083 363 R HA -0.130 4.211 4.340 0.002 0.000 0.237 363 R C 2.523 178.862 176.300 0.065 0.000 1.137 363 R CA 1.712 57.810 56.100 -0.004 0.000 0.951 363 R CB -0.496 29.762 30.300 -0.070 0.000 0.851 363 R HN 0.492 nan 8.270 nan 0.000 0.434 364 S N 0.874 116.549 115.700 -0.041 0.000 2.368 364 S HA -0.086 4.385 4.470 0.002 0.000 0.224 364 S C 2.076 176.724 174.600 0.079 0.000 1.029 364 S CA 0.868 59.114 58.200 0.077 0.000 0.988 364 S CB -0.428 62.766 63.200 -0.009 0.000 0.838 364 S HN 0.212 nan 8.310 nan 0.000 0.462 365 L N 1.270 122.514 121.223 0.034 0.000 2.217 365 L HA 0.023 4.364 4.340 0.002 0.000 0.211 365 L C 3.024 179.930 176.870 0.059 0.000 1.107 365 L CA 1.070 55.932 54.840 0.037 0.000 0.783 365 L CB -0.483 41.586 42.059 0.017 0.000 0.919 365 L HN 0.428 nan 8.230 nan 0.000 0.442 366 S N -0.223 115.520 115.700 0.071 0.000 2.371 366 S HA -0.131 4.340 4.470 0.002 0.000 0.224 366 S C 2.054 176.728 174.600 0.123 0.000 1.029 366 S CA 1.022 59.273 58.200 0.085 0.000 0.978 366 S CB -0.031 63.217 63.200 0.079 0.000 0.833 366 S HN 0.280 nan 8.310 nan 0.000 0.466 367 M N 0.627 120.331 119.600 0.174 0.000 2.213 367 M HA -0.061 4.420 4.480 0.002 0.000 0.263 367 M C 2.000 178.425 176.300 0.207 0.000 1.062 367 M CA 1.094 56.542 55.300 0.246 0.000 1.105 367 M CB -0.360 32.452 32.600 0.354 0.000 1.385 367 M HN 0.229 nan 8.290 nan 0.000 0.417 368 V N 0.024 120.016 119.914 0.130 0.000 2.453 368 V HA -0.174 3.947 4.120 0.002 0.000 0.247 368 V C 2.557 178.706 176.094 0.091 0.000 1.048 368 V CA 1.771 64.126 62.300 0.092 0.000 1.049 368 V CB -1.045 30.811 31.823 0.055 0.000 0.672 368 V HN 0.476 nan 8.190 nan 0.000 0.457 369 A N 1.269 124.139 122.820 0.084 0.000 1.873 369 A HA -0.169 4.152 4.320 0.002 0.000 0.215 369 A C 2.074 179.702 177.584 0.073 0.000 1.186 369 A CA 1.853 53.931 52.037 0.068 0.000 0.616 369 A CB -0.237 18.797 19.000 0.056 0.000 0.823 369 A HN 0.680 nan 8.150 nan 0.000 0.442 370 K N -2.053 118.401 120.400 0.089 0.000 2.414 370 K HA 0.295 4.616 4.320 0.002 0.000 0.204 370 K C -0.002 176.657 176.600 0.098 0.000 1.026 370 K CA 0.041 56.377 56.287 0.081 0.000 1.108 370 K CB 0.251 32.792 32.500 0.068 0.000 0.855 370 K HN 0.347 nan 8.250 nan 0.000 0.517 371 N N 0.479 119.261 118.700 0.137 0.000 2.075 371 N HA 0.168 4.909 4.740 0.002 0.000 0.226 371 N C 0.224 175.851 175.510 0.194 0.000 1.343 371 N CA 0.090 53.240 53.050 0.167 0.000 0.881 371 N CB 0.853 39.490 38.487 0.251 0.000 1.100 371 N HN 0.095 nan 8.380 nan 0.000 0.495 372 L N 0.144 121.465 121.223 0.162 0.000 3.439 372 L HA 0.336 4.677 4.340 0.002 0.000 0.313 372 L C 0.579 177.501 176.870 0.088 0.000 1.292 372 L CA -0.103 54.819 54.840 0.138 0.000 1.020 372 L CB 1.003 43.141 42.059 0.132 0.000 1.424 372 L HN 0.069 nan 8.230 nan 0.000 0.612 373 G N 0.828 109.673 108.800 0.075 0.000 2.246 373 G HA2 -0.203 3.758 3.960 0.002 0.000 0.273 373 G HA3 -0.203 3.758 3.960 0.002 0.000 0.273 373 G C 0.812 175.741 174.900 0.049 0.000 1.055 373 G CA 0.408 45.541 45.100 0.055 0.000 0.851 373 G HN 0.887 nan 8.290 nan 0.000 0.500 374 A N -2.942 119.910 122.820 0.053 0.000 2.640 374 A HA 0.335 4.656 4.320 0.002 0.000 0.300 374 A C 1.202 178.810 177.584 0.040 0.000 1.499 374 A CA 2.195 54.259 52.037 0.045 0.000 0.759 374 A CB -1.425 17.598 19.000 0.037 0.000 1.048 374 A HN 2.646 nan 8.150 nan 0.000 0.450 375 A N -0.762 122.085 122.820 0.046 0.000 2.547 375 A HA 0.664 4.985 4.320 0.002 0.000 0.297 375 A C -0.160 177.457 177.584 0.054 0.000 1.056 375 A CA 0.017 52.081 52.037 0.045 0.000 0.688 375 A CB 1.062 20.086 19.000 0.041 0.000 1.282 375 A HN 1.460 nan 8.150 nan 0.000 0.400 376 V N 2.978 122.930 119.914 0.062 0.000 2.539 376 V HA 0.096 4.217 4.120 0.002 0.000 0.300 376 V C -1.988 174.177 176.094 0.118 0.000 1.019 376 V CA -0.063 62.293 62.300 0.094 0.000 1.160 376 V CB -0.058 31.835 31.823 0.116 0.000 0.901 376 V HN 0.726 nan 8.190 nan 0.000 0.481 377 P HA 0.081 nan 4.420 nan 0.000 0.268 377 P C -0.501 176.842 177.300 0.071 0.000 1.204 377 P CA -0.183 62.965 63.100 0.079 0.000 0.768 377 P CB 0.369 32.090 31.700 0.035 0.000 0.842 378 D N 4.294 124.688 120.400 -0.010 0.000 2.352 378 D HA 0.148 4.789 4.640 0.002 0.000 0.245 378 D C -1.917 174.280 176.300 -0.172 0.000 1.224 378 D CA -1.961 51.984 54.000 -0.092 0.000 0.879 378 D CB -0.062 40.702 40.800 -0.061 0.000 1.057 378 D HN 0.204 nan 8.370 nan 0.000 0.491 379 P HA 0.255 nan 4.420 nan 0.000 0.274 379 P C 0.263 177.328 177.300 -0.392 0.000 1.246 379 P CA -0.508 62.348 63.100 -0.407 0.000 0.795 379 P CB 1.234 32.514 31.700 -0.699 0.000 1.006 380 G N 0.046 108.602 108.800 -0.408 0.000 2.849 380 G HA2 0.189 4.150 3.960 0.002 0.000 0.174 380 G HA3 0.189 4.150 3.960 0.002 0.000 0.174 380 G C -0.576 174.043 174.900 -0.468 0.000 1.370 380 G CA -0.427 44.475 45.100 -0.330 0.000 1.040 380 G HN 0.584 nan 8.290 nan 0.000 0.582 381 E N -0.523 119.503 120.200 -0.290 0.000 2.384 381 E HA 0.206 4.557 4.350 0.002 0.000 0.266 381 E C -0.876 175.564 176.600 -0.267 0.000 1.012 381 E CA -0.237 56.036 56.400 -0.211 0.000 0.901 381 E CB 0.316 29.968 29.700 -0.079 0.000 0.967 381 E HN 0.141 nan 8.360 nan 0.000 0.435 382 F N 2.436 122.385 119.950 -0.002 0.000 2.410 382 F HA 0.134 4.663 4.527 0.002 0.000 0.348 382 F C 1.214 177.028 175.800 0.024 0.000 1.106 382 F CA -0.499 57.512 58.000 0.019 0.000 1.163 382 F CB 1.222 40.233 39.000 0.018 0.000 1.129 382 F HN 0.368 nan 8.300 nan 0.000 0.516 383 T N -1.733 112.947 114.554 0.210 0.000 2.824 383 T HA 0.157 4.508 4.350 0.002 0.000 0.277 383 T C 0.844 175.627 174.700 0.140 0.000 0.975 383 T CA -0.822 61.361 62.100 0.138 0.000 0.966 383 T CB 0.924 69.855 68.868 0.105 0.000 1.054 383 T HN 0.480 nan 8.240 nan 0.000 0.533 384 D N 0.266 120.723 120.400 0.096 0.000 2.178 384 D HA -0.066 4.575 4.640 0.002 0.000 0.201 384 D C 1.922 178.273 176.300 0.085 0.000 0.980 384 D CA 1.179 55.224 54.000 0.074 0.000 0.842 384 D CB -0.117 40.716 40.800 0.054 0.000 0.948 384 D HN 0.656 nan 8.370 nan 0.000 0.472 385 E N 0.746 121.020 120.200 0.124 0.000 2.072 385 E HA -0.117 4.234 4.350 0.002 0.000 0.191 385 E C 1.650 178.351 176.600 0.170 0.000 0.985 385 E CA 0.921 57.426 56.400 0.175 0.000 0.801 385 E CB -0.082 29.762 29.700 0.240 0.000 0.750 385 E HN 0.244 nan 8.360 nan 0.000 0.452 386 D N -0.235 120.293 120.400 0.214 0.000 2.097 386 D HA -0.120 4.521 4.640 0.002 0.000 0.195 386 D C 1.873 178.171 176.300 -0.004 0.000 0.989 386 D CA 1.696 55.779 54.000 0.138 0.000 0.827 386 D CB -0.685 40.345 40.800 0.383 0.000 0.966 386 D HN 0.173 nan 8.370 nan 0.000 0.456 387 T N 0.881 115.449 114.554 0.022 0.000 2.777 387 T HA -0.069 4.282 4.350 0.002 0.000 0.266 387 T C 2.097 176.760 174.700 -0.063 0.000 1.040 387 T CA 1.479 63.546 62.100 -0.056 0.000 1.141 387 T CB -0.347 68.508 68.868 -0.021 0.000 0.868 387 T HN 0.211 nan 8.240 nan 0.000 0.444 388 A N 1.186 123.990 122.820 -0.028 0.000 1.933 388 A HA 0.013 4.334 4.320 0.002 0.000 0.218 388 A C 2.248 179.797 177.584 -0.058 0.000 1.175 388 A CA 1.194 53.215 52.037 -0.028 0.000 0.628 388 A CB -0.731 18.272 19.000 0.005 0.000 0.814 388 A HN 0.398 nan 8.150 nan 0.000 0.444 389 L N -0.412 120.749 121.223 -0.103 0.000 2.072 389 L HA -0.007 4.334 4.340 0.002 0.000 0.205 389 L C 2.213 178.990 176.870 -0.155 0.000 1.079 389 L CA 1.531 56.274 54.840 -0.161 0.000 0.752 389 L CB -0.418 41.433 42.059 -0.346 0.000 0.906 389 L HN 0.376 nan 8.230 nan 0.000 0.436 390 L N -0.595 120.529 121.223 -0.164 0.000 2.131 390 L HA -0.141 4.200 4.340 0.002 0.000 0.210 390 L C 2.612 179.413 176.870 -0.116 0.000 1.092 390 L CA 0.985 55.734 54.840 -0.151 0.000 0.759 390 L CB -0.858 41.089 42.059 -0.187 0.000 0.903 390 L HN 0.373 nan 8.230 nan 0.000 0.435 391 A N -0.011 122.751 122.820 -0.097 0.000 1.930 391 A HA -0.078 4.243 4.320 0.002 0.000 0.217 391 A C 2.520 180.069 177.584 -0.059 0.000 1.175 391 A CA 1.461 53.454 52.037 -0.072 0.000 0.627 391 A CB -0.541 18.425 19.000 -0.057 0.000 0.815 391 A HN 0.369 nan 8.150 nan 0.000 0.443 392 A N -0.298 122.487 122.820 -0.058 0.000 1.969 392 A HA 0.253 4.574 4.320 0.002 0.000 0.218 392 A C 2.390 179.944 177.584 -0.050 0.000 1.169 392 A CA 1.775 53.786 52.037 -0.044 0.000 0.635 392 A CB -0.707 18.270 19.000 -0.037 0.000 0.810 392 A HN 0.918 nan 8.150 nan 0.000 0.445 393 A N -0.093 122.685 122.820 -0.070 0.000 1.930 393 A HA -0.053 4.267 4.320 0.002 0.000 0.215 393 A C 1.640 179.184 177.584 -0.067 0.000 1.176 393 A CA 1.572 53.565 52.037 -0.073 0.000 0.632 393 A CB -0.381 18.563 19.000 -0.094 0.000 0.819 393 A HN 0.385 nan 8.150 nan 0.000 0.445 394 D N 0.172 120.531 120.400 -0.069 0.000 2.269 394 D HA 0.060 4.701 4.640 0.002 0.000 0.208 394 D C 1.902 178.168 176.300 -0.056 0.000 0.963 394 D CA 1.171 55.133 54.000 -0.064 0.000 0.864 394 D CB -0.170 40.590 40.800 -0.067 0.000 0.936 394 D HN 0.430 nan 8.370 nan 0.000 0.505 395 A N 0.047 122.837 122.820 -0.049 0.000 2.123 395 A HA 0.044 4.365 4.320 0.002 0.000 0.214 395 A C 2.161 179.720 177.584 -0.042 0.000 1.152 395 A CA 0.161 52.173 52.037 -0.042 0.000 0.728 395 A CB -0.385 18.595 19.000 -0.033 0.000 0.814 395 A HN 0.157 nan 8.150 nan 0.000 0.464 396 L N -0.977 120.222 121.223 -0.041 0.000 1.971 396 L HA -0.232 4.109 4.340 0.002 0.000 0.215 396 L C 2.510 179.349 176.870 -0.050 0.000 1.072 396 L CA 1.588 56.410 54.840 -0.030 0.000 0.758 396 L CB -0.623 41.420 42.059 -0.026 0.000 0.889 396 L HN 0.476 nan 8.230 nan 0.000 0.433 397 L N -0.024 121.146 121.223 -0.090 0.000 2.064 397 L HA -0.300 4.041 4.340 0.002 0.000 0.216 397 L C 2.419 179.236 176.870 -0.088 0.000 1.077 397 L CA 1.912 56.666 54.840 -0.143 0.000 0.766 397 L CB -0.574 41.379 42.059 -0.178 0.000 0.890 397 L HN 0.269 nan 8.230 nan 0.000 0.435 398 E N -0.727 119.431 120.200 -0.071 0.000 2.047 398 E HA -0.229 4.122 4.350 0.002 0.000 0.191 398 E C 2.219 178.762 176.600 -0.096 0.000 0.987 398 E CA 1.368 57.730 56.400 -0.062 0.000 0.799 398 E CB -0.224 29.443 29.700 -0.055 0.000 0.752 398 E HN 0.598 nan 8.360 nan 0.000 0.449 399 R N 0.880 121.308 120.500 -0.121 0.000 2.119 399 R HA -0.031 4.310 4.340 0.002 0.000 0.222 399 R C 2.071 178.170 176.300 -0.336 0.000 1.088 399 R CA 0.895 56.841 56.100 -0.256 0.000 0.984 399 R CB -0.753 29.432 30.300 -0.192 0.000 0.884 399 R HN 0.036 nan 8.270 nan 0.000 0.447 400 V N 1.937 121.803 119.914 -0.079 0.000 2.407 400 V HA -0.172 3.949 4.120 0.002 0.000 0.248 400 V C 2.819 178.913 176.094 -0.000 0.000 1.055 400 V CA 2.077 64.414 62.300 0.060 0.000 1.049 400 V CB -0.777 31.115 31.823 0.115 0.000 0.662 400 V HN 0.362 nan 8.190 nan 0.000 0.455 401 R N 0.088 120.603 120.500 0.025 0.000 2.081 401 R HA -0.185 4.156 4.340 0.002 0.000 0.235 401 R C 2.310 178.576 176.300 -0.057 0.000 1.131 401 R CA 1.846 57.987 56.100 0.070 0.000 0.960 401 R CB -0.151 30.234 30.300 0.141 0.000 0.856 401 R HN 0.618 nan 8.270 nan 0.000 0.436 402 E N -0.833 119.280 120.200 -0.144 0.000 2.077 402 E HA -0.202 4.149 4.350 0.002 0.000 0.193 402 E C 1.999 178.484 176.600 -0.193 0.000 0.989 402 E CA 1.191 57.477 56.400 -0.190 0.000 0.800 402 E CB -0.100 29.436 29.700 -0.273 0.000 0.746 402 E HN 0.512 nan 8.360 nan 0.000 0.452 403 H N -0.473 118.520 119.070 -0.129 0.000 2.353 403 H HA -0.096 4.461 4.556 0.002 0.000 0.300 403 H C 1.955 177.083 175.328 -0.335 0.000 1.090 403 H CA 0.965 56.874 56.048 -0.232 0.000 1.327 403 H CB -0.512 29.088 29.762 -0.270 0.000 1.383 403 H HN 0.172 nan 8.280 nan 0.000 0.508 404 F N 1.298 121.034 119.950 -0.356 0.000 2.365 404 F HA -0.117 4.411 4.527 0.001 0.000 0.300 404 F C 1.871 177.435 175.800 -0.393 0.000 1.090 404 F CA 0.947 58.625 58.000 -0.537 0.000 1.408 404 F CB 0.184 38.525 39.000 -1.098 0.000 1.060 404 F HN 0.051 nan 8.300 nan 0.000 0.534 405 D N -0.710 119.618 120.400 -0.120 0.000 2.347 405 D HA -0.047 4.594 4.640 0.002 0.000 0.213 405 D C 2.385 178.614 176.300 -0.119 0.000 0.985 405 D CA 0.504 54.447 54.000 -0.094 0.000 0.879 405 D CB 0.036 40.809 40.800 -0.045 0.000 0.919 405 D HN 0.086 nan 8.370 nan 0.000 0.526 406 V N 1.633 121.445 119.914 -0.170 0.000 2.244 406 V HA -0.057 4.064 4.120 0.002 0.000 0.244 406 V C -1.623 174.255 176.094 -0.359 0.000 1.042 406 V CA 1.160 63.357 62.300 -0.171 0.000 1.006 406 V CB -1.262 30.489 31.823 -0.119 0.000 0.641 406 V HN 0.199 nan 8.190 nan 0.000 0.446 407 P HA 0.469 nan 4.420 nan 0.000 0.286 407 P C -1.055 175.967 177.300 -0.465 0.000 1.261 407 P CA -0.195 62.574 63.100 -0.553 0.000 0.821 407 P CB 1.726 33.039 31.700 -0.645 0.000 1.013 408 A N 2.786 125.331 122.820 -0.459 0.000 3.300 408 A HA 0.328 4.649 4.320 0.002 0.000 0.300 408 A C 0.752 177.971 177.584 -0.609 0.000 1.099 408 A CA -0.346 51.479 52.037 -0.354 0.000 0.846 408 A CB -0.297 18.530 19.000 -0.287 0.000 1.255 408 A HN 0.272 nan 8.150 nan 0.000 0.519 409 M N 0.986 120.171 119.600 -0.691 0.000 2.279 409 M HA -0.094 4.387 4.480 0.002 0.000 0.264 409 M C 2.146 178.166 176.300 -0.467 0.000 1.062 409 M CA 1.933 56.751 55.300 -0.803 0.000 1.099 409 M CB -0.693 31.437 32.600 -0.784 0.000 1.394 409 M HN 0.851 nan 8.290 nan 0.000 0.426 410 H N -0.391 118.462 119.070 -0.363 0.000 2.389 410 H HA -0.052 4.505 4.556 0.002 0.000 0.299 410 H C 1.878 177.030 175.328 -0.294 0.000 1.081 410 H CA 1.410 57.282 56.048 -0.293 0.000 1.345 410 H CB -0.964 28.666 29.762 -0.221 0.000 1.393 410 H HN 0.391 nan 8.280 nan 0.000 0.520 411 L N 0.674 121.298 121.223 -0.997 0.000 2.093 411 L HA -0.022 4.319 4.340 0.002 0.000 0.208 411 L C 3.191 179.659 176.870 -0.669 0.000 1.085 411 L CA 0.828 55.126 54.840 -0.904 0.000 0.755 411 L CB -0.544 40.726 42.059 -1.316 0.000 0.904 411 L HN 0.346 nan 8.230 nan 0.000 0.435 412 A N 0.468 122.999 122.820 -0.482 0.000 1.877 412 A HA -0.164 4.157 4.320 0.002 0.000 0.216 412 A C 2.244 179.855 177.584 0.046 0.000 1.186 412 A CA 1.476 53.478 52.037 -0.058 0.000 0.620 412 A CB -0.687 18.310 19.000 -0.006 0.000 0.822 412 A HN 0.356 nan 8.150 nan 0.000 0.443 413 L N -0.859 120.361 121.223 -0.005 0.000 2.141 413 L HA -0.163 4.178 4.340 0.002 0.000 0.209 413 L C 2.545 179.518 176.870 0.172 0.000 1.094 413 L CA 1.336 56.261 54.840 0.143 0.000 0.763 413 L CB -0.507 41.544 42.059 -0.014 0.000 0.908 413 L HN 0.462 nan 8.230 nan 0.000 0.437 414 E N 0.219 120.424 120.200 0.008 0.000 2.072 414 E HA -0.207 4.144 4.350 0.002 0.000 0.191 414 E C 2.344 179.010 176.600 0.110 0.000 0.985 414 E CA 1.117 57.540 56.400 0.037 0.000 0.801 414 E CB -0.141 29.521 29.700 -0.064 0.000 0.750 414 E HN 0.499 nan 8.360 nan 0.000 0.452 415 A N 1.084 123.947 122.820 0.071 0.000 1.902 415 A HA -0.172 4.149 4.320 0.002 0.000 0.217 415 A C 2.148 179.813 177.584 0.133 0.000 1.181 415 A CA 1.123 53.223 52.037 0.105 0.000 0.623 415 A CB -0.531 18.553 19.000 0.140 0.000 0.818 415 A HN 0.135 nan 8.150 nan 0.000 0.443 416 I N -2.284 118.402 120.570 0.193 0.000 2.252 416 I HA -0.242 3.929 4.170 0.002 0.000 0.245 416 I C 2.492 178.680 176.117 0.119 0.000 1.102 416 I CA 0.895 62.290 61.300 0.158 0.000 1.385 416 I CB -0.295 37.837 38.000 0.220 0.000 1.064 416 I HN 0.526 nan 8.210 nan 0.000 0.414 417 W N 0.542 121.858 121.300 0.026 0.000 2.425 417 W HA -0.161 4.499 4.660 0.001 0.000 0.277 417 W C 2.904 179.431 176.519 0.014 0.000 1.231 417 W CA 1.188 58.544 57.345 0.018 0.000 1.248 417 W CB -0.226 29.259 29.460 0.042 0.000 1.117 417 W HN 0.161 nan 8.180 nan 0.000 0.568 418 S N 0.131 115.947 115.700 0.194 0.000 2.382 418 S HA -0.152 4.319 4.470 0.002 0.000 0.228 418 S C 1.702 176.330 174.600 0.047 0.000 1.027 418 S CA 1.564 59.828 58.200 0.108 0.000 0.991 418 S CB -0.365 62.888 63.200 0.087 0.000 0.823 418 S HN -0.019 nan 8.310 nan 0.000 0.469 419 V N 1.640 121.562 119.914 0.013 0.000 2.488 419 V HA 0.001 4.122 4.120 0.002 0.000 0.246 419 V C 2.290 178.337 176.094 -0.079 0.000 1.046 419 V CA 1.229 63.509 62.300 -0.033 0.000 1.053 419 V CB -0.563 31.233 31.823 -0.046 0.000 0.679 419 V HN 0.437 nan 8.190 nan 0.000 0.458 420 L N 0.498 121.629 121.223 -0.154 0.000 2.056 420 L HA -0.057 4.284 4.340 0.002 0.000 0.207 420 L C 2.637 179.430 176.870 -0.130 0.000 1.078 420 L CA 1.736 56.427 54.840 -0.248 0.000 0.749 420 L CB -1.045 40.665 42.059 -0.582 0.000 0.901 420 L HN 0.463 nan 8.230 nan 0.000 0.433 421 G N -0.507 108.262 108.800 -0.052 0.000 2.422 421 G HA2 -0.244 3.717 3.960 0.002 0.000 0.218 421 G HA3 -0.244 3.717 3.960 0.002 0.000 0.218 421 G C 1.752 176.682 174.900 0.049 0.000 1.146 421 G CA 0.766 45.883 45.100 0.027 0.000 0.769 421 G HN 0.464 nan 8.290 nan 0.000 0.547 422 A N 1.033 123.876 122.820 0.038 0.000 1.972 422 A HA 0.322 4.642 4.320 0.002 0.000 0.219 422 A C 2.742 180.382 177.584 0.092 0.000 1.169 422 A CA 2.064 54.137 52.037 0.059 0.000 0.635 422 A CB -0.584 18.434 19.000 0.029 0.000 0.810 422 A HN 0.735 nan 8.150 nan 0.000 0.446 423 A N -0.136 122.713 122.820 0.049 0.000 2.014 423 A HA -0.113 4.208 4.320 0.002 0.000 0.218 423 A C 1.927 179.635 177.584 0.207 0.000 1.163 423 A CA 1.373 53.468 52.037 0.097 0.000 0.652 423 A CB -0.456 18.538 19.000 -0.011 0.000 0.808 423 A HN 0.550 nan 8.150 nan 0.000 0.449 424 N N -0.158 118.618 118.700 0.126 0.000 2.216 424 N HA -0.071 4.670 4.740 0.002 0.000 0.183 424 N C 1.832 177.478 175.510 0.227 0.000 1.017 424 N CA 0.936 54.076 53.050 0.150 0.000 0.861 424 N CB -0.261 38.268 38.487 0.069 0.000 0.986 424 N HN 0.503 nan 8.380 nan 0.000 0.428 425 R N -0.236 120.379 120.500 0.191 0.000 2.115 425 R HA -0.100 4.241 4.340 0.002 0.000 0.226 425 R C 2.016 178.442 176.300 0.209 0.000 1.100 425 R CA 0.709 56.916 56.100 0.179 0.000 0.980 425 R CB -0.388 29.994 30.300 0.137 0.000 0.875 425 R HN 0.328 nan 8.270 nan 0.000 0.445 426 Y N 0.472 120.846 120.300 0.124 0.000 2.200 426 Y HA -0.226 4.326 4.550 0.002 0.000 0.290 426 Y C 1.949 177.936 175.900 0.145 0.000 1.137 426 Y CA 1.324 59.491 58.100 0.112 0.000 1.163 426 Y CB -0.365 38.157 38.460 0.104 0.000 0.988 426 Y HN -0.067 nan 8.280 nan 0.000 0.518 427 F N 0.231 120.230 119.950 0.083 0.000 2.171 427 F HA -0.173 4.355 4.527 0.001 0.000 0.300 427 F C 2.469 178.307 175.800 0.064 0.000 1.090 427 F CA 1.883 59.904 58.000 0.035 0.000 1.293 427 F CB -0.472 38.634 39.000 0.176 0.000 1.013 427 F HN 0.012 nan 8.300 nan 0.000 0.486 428 S N -0.102 115.765 115.700 0.279 0.000 2.371 428 S HA -0.097 4.374 4.470 0.002 0.000 0.224 428 S C 2.274 176.901 174.600 0.044 0.000 1.029 428 S CA 0.910 59.279 58.200 0.282 0.000 0.978 428 S CB -0.640 62.717 63.200 0.262 0.000 0.833 428 S HN 0.462 nan 8.310 nan 0.000 0.466 429 A N 1.393 124.186 122.820 -0.045 0.000 1.898 429 A HA -0.077 4.244 4.320 0.002 0.000 0.216 429 A C 2.123 179.558 177.584 -0.249 0.000 1.181 429 A CA 0.980 52.952 52.037 -0.108 0.000 0.620 429 A CB -0.442 18.520 19.000 -0.063 0.000 0.819 429 A HN 0.352 nan 8.150 nan 0.000 0.442 430 Q N -0.522 119.035 119.800 -0.406 0.000 2.230 430 Q HA -0.075 4.266 4.340 0.002 0.000 0.202 430 Q C -0.446 175.222 176.000 -0.553 0.000 0.963 430 Q CA 0.845 56.363 55.803 -0.476 0.000 0.866 430 Q CB -0.270 28.082 28.738 -0.644 0.000 0.931 430 Q HN 0.779 nan 8.270 nan 0.000 0.452 431 E N 0.038 119.757 120.200 -0.802 0.000 2.291 431 E HA -0.175 4.176 4.350 0.002 0.000 0.181 431 E C -1.960 173.968 176.600 -1.121 0.000 1.480 431 E CA 0.169 55.727 56.400 -1.404 0.000 0.674 431 E CB -0.534 28.530 29.700 -1.060 0.000 1.108 431 E HN 0.318 nan 8.360 nan 0.000 0.357 432 P HA -0.182 nan 4.420 nan 0.000 0.219 432 P C 1.256 178.509 177.300 -0.078 0.000 1.150 432 P CA 1.514 64.482 63.100 -0.221 0.000 0.814 432 P CB -0.268 31.360 31.700 -0.120 0.000 0.787 433 W N 0.048 121.335 121.300 -0.022 0.000 2.392 433 W HA -0.025 4.635 4.660 0.001 0.000 0.279 433 W C 1.485 177.952 176.519 -0.086 0.000 1.225 433 W CA 0.387 57.715 57.345 -0.028 0.000 1.233 433 W CB -1.855 27.612 29.460 0.011 0.000 1.122 433 W HN -0.301 nan 8.180 nan 0.000 0.561 434 V N 1.838 121.469 119.914 -0.472 0.000 2.407 434 V HA -0.220 3.901 4.120 0.002 0.000 0.245 434 V C 2.451 178.398 176.094 -0.245 0.000 1.041 434 V CA 1.564 63.692 62.300 -0.288 0.000 1.040 434 V CB -0.866 30.733 31.823 -0.374 0.000 0.671 434 V HN 0.251 nan 8.190 nan 0.000 0.455 435 L N 0.680 121.729 121.223 -0.290 0.000 2.201 435 L HA -0.153 4.188 4.340 0.002 0.000 0.212 435 L C 2.731 179.390 176.870 -0.352 0.000 1.105 435 L CA 1.661 56.365 54.840 -0.227 0.000 0.775 435 L CB -0.620 41.376 42.059 -0.105 0.000 0.913 435 L HN 0.441 nan 8.230 nan 0.000 0.440 436 R N 0.243 120.375 120.500 -0.612 0.000 2.189 436 R HA -0.104 4.237 4.340 0.002 0.000 0.218 436 R C 1.817 177.884 176.300 -0.389 0.000 1.074 436 R CA 0.912 56.498 56.100 -0.857 0.000 0.991 436 R CB -0.288 29.329 30.300 -1.139 0.000 0.883 436 R HN 0.266 nan 8.270 nan 0.000 0.457 437 K N 0.898 121.153 120.400 -0.243 0.000 2.314 437 K HA 0.086 4.407 4.320 0.002 0.000 0.198 437 K C 0.697 177.228 176.600 -0.114 0.000 1.045 437 K CA 0.287 56.492 56.287 -0.136 0.000 0.988 437 K CB 0.294 32.747 32.500 -0.078 0.000 0.783 437 K HN 0.056 nan 8.250 nan 0.000 0.484 438 S N 0.996 116.618 115.700 -0.130 0.000 2.579 438 S HA -0.036 4.435 4.470 0.002 0.000 0.275 438 S C 0.173 174.725 174.600 -0.080 0.000 1.345 438 S CA -0.303 57.840 58.200 -0.095 0.000 1.031 438 S CB 0.700 63.842 63.200 -0.096 0.000 0.892 438 S HN 0.098 nan 8.310 nan 0.000 0.529 439 D N 1.776 122.142 120.400 -0.057 0.000 2.327 439 D HA 0.275 4.916 4.640 0.002 0.000 0.205 439 D C 0.568 176.845 176.300 -0.038 0.000 0.989 439 D CA 0.501 54.475 54.000 -0.044 0.000 0.873 439 D CB -0.080 40.699 40.800 -0.034 0.000 0.955 439 D HN 0.623 nan 8.370 nan 0.000 0.515 440 A N 0.701 123.498 122.820 -0.039 0.000 2.511 440 A HA 0.456 4.777 4.320 0.002 0.000 0.242 440 A C 1.555 179.122 177.584 -0.029 0.000 1.069 440 A CA 0.341 52.359 52.037 -0.032 0.000 0.763 440 A CB 0.441 19.420 19.000 -0.034 0.000 1.001 440 A HN 0.204 nan 8.150 nan 0.000 0.498 441 A N 1.912 124.719 122.820 -0.022 0.000 1.969 441 A HA -0.071 4.250 4.320 0.002 0.000 0.218 441 A C 1.707 179.281 177.584 -0.017 0.000 1.169 441 A CA 1.752 53.779 52.037 -0.017 0.000 0.635 441 A CB -0.465 18.526 19.000 -0.015 0.000 0.810 441 A HN 1.004 nan 8.150 nan 0.000 0.445 442 E N -0.258 119.929 120.200 -0.022 0.000 2.285 442 E HA -0.099 4.252 4.350 0.002 0.000 0.194 442 E C 0.888 177.473 176.600 -0.024 0.000 0.997 442 E CA 1.256 57.641 56.400 -0.025 0.000 0.845 442 E CB -0.220 29.463 29.700 -0.027 0.000 0.782 442 E HN 0.406 nan 8.360 nan 0.000 0.491 443 D N 0.159 120.544 120.400 -0.026 0.000 2.213 443 D HA -0.038 4.603 4.640 0.002 0.000 0.205 443 D C 1.760 178.064 176.300 0.007 0.000 0.961 443 D CA 0.590 54.574 54.000 -0.028 0.000 0.853 443 D CB 0.023 40.791 40.800 -0.054 0.000 0.967 443 D HN 0.099 nan 8.370 nan 0.000 0.496 444 Q N 0.253 120.060 119.800 0.011 0.000 2.079 444 Q HA -0.115 4.225 4.340 0.002 0.000 0.200 444 Q C 2.009 178.079 176.000 0.116 0.000 0.974 444 Q CA 0.845 56.686 55.803 0.064 0.000 0.840 444 Q CB -0.182 28.573 28.738 0.028 0.000 0.898 444 Q HN 0.449 nan 8.270 nan 0.000 0.430 445 Q N 0.289 120.114 119.800 0.041 0.000 2.167 445 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 445 Q C 2.014 178.006 176.000 -0.013 0.000 0.970 445 Q CA 0.922 56.728 55.803 0.004 0.000 0.855 445 Q CB 0.155 28.874 28.738 -0.032 0.000 0.911 445 Q HN 0.031 nan 8.270 nan 0.000 0.438 446 R N -0.193 120.308 120.500 0.001 0.000 2.092 446 R HA -0.132 4.209 4.340 0.002 0.000 0.231 446 R C 1.860 178.170 176.300 0.017 0.000 1.119 446 R CA 1.368 57.459 56.100 -0.015 0.000 0.970 446 R CB -0.692 29.594 30.300 -0.024 0.000 0.864 446 R HN 0.331 nan 8.270 nan 0.000 0.440 447 F N 0.910 120.810 119.950 -0.083 0.000 2.161 447 F HA -0.131 4.397 4.527 0.002 0.000 0.300 447 F C 1.814 177.602 175.800 -0.020 0.000 1.089 447 F CA 1.634 59.590 58.000 -0.075 0.000 1.282 447 F CB -0.101 38.858 39.000 -0.070 0.000 1.010 447 F HN -0.057 nan 8.300 nan 0.000 0.485 448 R N -0.546 119.876 120.500 -0.131 0.000 2.115 448 R HA -0.091 4.250 4.340 0.002 0.000 0.230 448 R C 2.070 178.298 176.300 -0.121 0.000 1.111 448 R CA 1.781 57.771 56.100 -0.184 0.000 0.976 448 R CB -0.710 29.558 30.300 -0.053 0.000 0.870 448 R HN 0.294 nan 8.270 nan 0.000 0.445 449 T N 0.467 114.962 114.554 -0.099 0.000 2.812 449 T HA -0.058 4.293 4.350 0.002 0.000 0.264 449 T C 2.001 176.753 174.700 0.086 0.000 1.042 449 T CA 1.040 63.097 62.100 -0.072 0.000 1.140 449 T CB -0.111 68.653 68.868 -0.174 0.000 0.870 449 T HN -0.029 nan 8.240 nan 0.000 0.445 450 V N 1.967 121.905 119.914 0.039 0.000 2.343 450 V HA -0.115 4.006 4.120 0.002 0.000 0.247 450 V C 2.562 178.752 176.094 0.160 0.000 1.051 450 V CA 1.234 63.608 62.300 0.123 0.000 1.036 450 V CB -0.649 31.113 31.823 -0.100 0.000 0.654 450 V HN 0.376 nan 8.190 nan 0.000 0.451 451 L N -1.048 120.159 121.223 -0.026 0.000 2.046 451 L HA -0.194 4.147 4.340 0.002 0.000 0.208 451 L C 2.397 179.320 176.870 0.089 0.000 1.077 451 L CA 2.294 57.135 54.840 0.002 0.000 0.747 451 L CB -1.228 40.688 42.059 -0.238 0.000 0.896 451 L HN 0.489 nan 8.230 nan 0.000 0.432 452 Y N 1.078 121.381 120.300 0.005 0.000 2.145 452 Y HA -0.277 4.274 4.550 0.001 0.000 0.286 452 Y C 2.630 178.594 175.900 0.107 0.000 1.145 452 Y CA 2.333 60.465 58.100 0.052 0.000 1.148 452 Y CB -0.258 38.234 38.460 0.053 0.000 0.981 452 Y HN 0.132 nan 8.280 nan 0.000 0.507 453 T N -0.608 114.114 114.554 0.279 0.000 2.746 453 T HA -0.179 4.172 4.350 0.002 0.000 0.267 453 T C 1.702 176.410 174.700 0.014 0.000 1.039 453 T CA 2.020 64.221 62.100 0.169 0.000 1.142 453 T CB -0.652 68.356 68.868 0.233 0.000 0.866 453 T HN 0.437 nan 8.240 nan 0.000 0.444 454 T N 2.671 117.308 114.554 0.138 0.000 2.708 454 T HA 0.039 4.390 4.350 0.002 0.000 0.266 454 T C 2.008 176.699 174.700 -0.015 0.000 1.037 454 T CA 0.881 63.060 62.100 0.132 0.000 1.146 454 T CB -0.506 68.554 68.868 0.319 0.000 0.865 454 T HN 0.254 nan 8.240 nan 0.000 0.435 455 L N 0.652 121.837 121.223 -0.063 0.000 2.131 455 L HA -0.085 4.256 4.340 0.002 0.000 0.210 455 L C 2.822 179.577 176.870 -0.191 0.000 1.092 455 L CA 1.243 56.006 54.840 -0.127 0.000 0.759 455 L CB -0.462 41.511 42.059 -0.145 0.000 0.903 455 L HN 0.246 nan 8.230 nan 0.000 0.435 456 E N 0.221 120.252 120.200 -0.281 0.000 2.072 456 E HA -0.145 4.206 4.350 0.002 0.000 0.191 456 E C 2.059 178.563 176.600 -0.160 0.000 0.985 456 E CA 1.184 57.425 56.400 -0.264 0.000 0.801 456 E CB -0.083 29.421 29.700 -0.328 0.000 0.750 456 E HN 0.187 nan 8.360 nan 0.000 0.452 457 V N 0.701 120.530 119.914 -0.142 0.000 2.307 457 V HA -0.223 3.898 4.120 0.002 0.000 0.245 457 V C 2.532 178.555 176.094 -0.118 0.000 1.045 457 V CA 1.648 63.872 62.300 -0.126 0.000 1.024 457 V CB -0.615 31.131 31.823 -0.129 0.000 0.651 457 V HN 0.464 nan 8.190 nan 0.000 0.449 458 V N -0.904 118.941 119.914 -0.114 0.000 2.809 458 V HA -0.133 3.988 4.120 0.002 0.000 0.256 458 V C 2.360 178.405 176.094 -0.082 0.000 1.080 458 V CA 1.982 64.215 62.300 -0.111 0.000 1.102 458 V CB -0.899 30.862 31.823 -0.103 0.000 0.705 458 V HN 0.463 nan 8.190 nan 0.000 0.475 459 R N 0.344 120.794 120.500 -0.082 0.000 2.062 459 R HA 0.036 4.377 4.340 0.002 0.000 0.229 459 R C 2.309 178.584 176.300 -0.041 0.000 1.128 459 R CA 2.024 58.089 56.100 -0.059 0.000 0.960 459 R CB -0.326 29.929 30.300 -0.076 0.000 0.855 459 R HN 0.549 nan 8.270 nan 0.000 0.432 460 I N 1.080 121.616 120.570 -0.056 0.000 2.208 460 I HA -0.273 3.898 4.170 0.002 0.000 0.245 460 I C 2.628 178.727 176.117 -0.031 0.000 1.097 460 I CA 1.420 62.694 61.300 -0.042 0.000 1.363 460 I CB -0.399 37.563 38.000 -0.062 0.000 1.051 460 I HN 0.296 nan 8.210 nan 0.000 0.413 461 A N 0.059 122.844 122.820 -0.058 0.000 1.877 461 A HA -0.216 4.105 4.320 0.002 0.000 0.216 461 A C 2.493 180.072 177.584 -0.009 0.000 1.186 461 A CA 2.300 54.298 52.037 -0.065 0.000 0.620 461 A CB -0.839 18.066 19.000 -0.158 0.000 0.822 461 A HN 0.387 nan 8.150 nan 0.000 0.443 462 S N -0.177 115.520 115.700 -0.004 0.000 2.370 462 S HA -0.111 4.360 4.470 0.002 0.000 0.226 462 S C 1.819 176.469 174.600 0.083 0.000 1.033 462 S CA 1.485 59.712 58.200 0.046 0.000 1.011 462 S CB -0.462 62.758 63.200 0.032 0.000 0.852 462 S HN 0.496 nan 8.310 nan 0.000 0.457 463 L N 0.700 121.970 121.223 0.077 0.000 2.083 463 L HA -0.065 4.276 4.340 0.002 0.000 0.209 463 L C 2.078 179.101 176.870 0.255 0.000 1.083 463 L CA 1.024 55.943 54.840 0.131 0.000 0.752 463 L CB -0.422 41.709 42.059 0.121 0.000 0.899 463 L HN 0.290 nan 8.230 nan 0.000 0.433 464 L N -0.912 120.418 121.223 0.179 0.000 2.313 464 L HA -0.120 4.221 4.340 0.002 0.000 0.214 464 L C 2.029 179.050 176.870 0.251 0.000 1.119 464 L CA 0.588 55.529 54.840 0.169 0.000 0.809 464 L CB -0.109 41.971 42.059 0.036 0.000 0.933 464 L HN 0.247 nan 8.230 nan 0.000 0.449 465 L N -0.895 120.462 121.223 0.224 0.000 2.591 465 L HA -0.019 4.322 4.340 0.002 0.000 0.228 465 L C 2.248 179.269 176.870 0.251 0.000 1.133 465 L CA 0.132 55.131 54.840 0.265 0.000 0.880 465 L CB -0.212 41.995 42.059 0.247 0.000 1.033 465 L HN 0.310 nan 8.230 nan 0.000 0.450 466 Q N 0.489 120.418 119.800 0.214 0.000 2.096 466 Q HA -0.202 4.139 4.340 0.002 0.000 0.204 466 Q C -0.481 175.615 176.000 0.160 0.000 0.982 466 Q CA 1.703 57.599 55.803 0.154 0.000 0.850 466 Q CB -0.854 27.932 28.738 0.080 0.000 0.901 466 Q HN 0.438 nan 8.270 nan 0.000 0.422 467 P HA -0.111 nan 4.420 nan 0.000 0.218 467 P C 1.211 178.653 177.300 0.237 0.000 1.149 467 P CA 1.050 64.273 63.100 0.206 0.000 0.817 467 P CB 0.096 31.947 31.700 0.253 0.000 0.785 468 V N -1.628 118.454 119.914 0.280 0.000 2.446 468 V HA -0.004 4.117 4.120 0.002 0.000 0.244 468 V C 1.440 177.685 176.094 0.251 0.000 1.039 468 V CA 1.501 63.964 62.300 0.271 0.000 1.045 468 V CB -0.684 31.333 31.823 0.323 0.000 0.681 468 V HN 0.089 nan 8.190 nan 0.000 0.459 469 M N -0.082 119.669 119.600 0.251 0.000 2.126 469 M HA 0.299 4.780 4.480 0.002 0.000 0.217 469 M C -2.258 174.148 176.300 0.176 0.000 0.873 469 M CA -1.381 54.061 55.300 0.236 0.000 0.707 469 M CB 2.124 34.912 32.600 0.313 0.000 1.515 469 M HN 0.008 nan 8.290 nan 0.000 0.369 470 P HA -0.153 nan 4.420 nan 0.000 0.215 470 P C 0.760 178.100 177.300 0.066 0.000 1.157 470 P CA 1.565 64.722 63.100 0.095 0.000 0.868 470 P CB 0.293 32.044 31.700 0.084 0.000 0.788 471 E N -0.725 119.511 120.200 0.059 0.000 2.046 471 E HA -0.070 4.281 4.350 0.002 0.000 0.190 471 E C 2.111 178.706 176.600 -0.008 0.000 0.982 471 E CA 1.183 57.596 56.400 0.022 0.000 0.800 471 E CB -0.492 29.219 29.700 0.018 0.000 0.756 471 E HN 0.153 nan 8.360 nan 0.000 0.449 472 S N 0.545 116.238 115.700 -0.012 0.000 2.383 472 S HA -0.129 4.342 4.470 0.002 0.000 0.227 472 S C 2.288 176.874 174.600 -0.024 0.000 1.026 472 S CA 1.629 59.757 58.200 -0.120 0.000 0.981 472 S CB -0.358 62.699 63.200 -0.239 0.000 0.818 472 S HN 0.477 nan 8.310 nan 0.000 0.472 473 T N 0.722 115.325 114.554 0.082 0.000 2.904 473 T HA 0.160 4.511 4.350 0.002 0.000 0.267 473 T C 1.905 176.633 174.700 0.046 0.000 1.059 473 T CA 0.898 63.057 62.100 0.100 0.000 1.137 473 T CB -0.414 68.532 68.868 0.130 0.000 0.879 473 T HN 0.313 nan 8.240 nan 0.000 0.467 474 A N 2.235 125.070 122.820 0.025 0.000 1.930 474 A HA -0.009 4.312 4.320 0.002 0.000 0.217 474 A C 2.420 180.000 177.584 -0.006 0.000 1.175 474 A CA 1.326 53.367 52.037 0.006 0.000 0.627 474 A CB -0.489 18.512 19.000 0.002 0.000 0.815 474 A HN 0.554 nan 8.150 nan 0.000 0.443 475 K N -0.579 119.808 120.400 -0.021 0.000 2.155 475 K HA 0.096 4.417 4.320 0.002 0.000 0.203 475 K C 1.816 178.401 176.600 -0.025 0.000 1.052 475 K CA 0.785 57.051 56.287 -0.034 0.000 0.948 475 K CB -0.262 32.199 32.500 -0.066 0.000 0.728 475 K HN 0.426 nan 8.250 nan 0.000 0.448 476 L N 0.894 122.110 121.223 -0.011 0.000 2.017 476 L HA -0.178 4.163 4.340 0.002 0.000 0.208 476 L C 2.183 179.056 176.870 0.006 0.000 1.073 476 L CA 1.156 56.002 54.840 0.011 0.000 0.745 476 L CB -0.204 41.887 42.059 0.054 0.000 0.894 476 L HN 0.160 nan 8.230 nan 0.000 0.432 477 L N -0.892 120.335 121.223 0.006 0.000 2.217 477 L HA -0.189 4.152 4.340 0.002 0.000 0.211 477 L C 2.002 178.869 176.870 -0.004 0.000 1.107 477 L CA 0.601 55.441 54.840 0.000 0.000 0.783 477 L CB -0.512 41.549 42.059 0.002 0.000 0.919 477 L HN 0.245 nan 8.230 nan 0.000 0.442 478 D N 0.245 120.641 120.400 -0.006 0.000 2.117 478 D HA -0.133 4.508 4.640 0.002 0.000 0.197 478 D C 2.319 178.616 176.300 -0.004 0.000 0.987 478 D CA 1.224 55.220 54.000 -0.007 0.000 0.829 478 D CB -0.061 40.733 40.800 -0.010 0.000 0.961 478 D HN 0.255 nan 8.370 nan 0.000 0.460 479 L N -0.066 121.154 121.223 -0.005 0.000 2.291 479 L HA -0.005 4.336 4.340 0.002 0.000 0.214 479 L C 1.814 178.683 176.870 -0.002 0.000 1.120 479 L CA 0.371 55.209 54.840 -0.002 0.000 0.799 479 L CB -0.074 41.984 42.059 -0.002 0.000 0.925 479 L HN 0.006 nan 8.230 nan 0.000 0.446 480 L N -0.372 120.848 121.223 -0.006 0.000 2.611 480 L HA 0.215 4.556 4.340 0.002 0.000 0.229 480 L C 1.406 178.271 176.870 -0.007 0.000 1.137 480 L CA 0.282 55.115 54.840 -0.012 0.000 0.901 480 L CB -0.253 41.792 42.059 -0.022 0.000 1.098 480 L HN 0.376 nan 8.230 nan 0.000 0.456 481 G N 0.415 109.214 108.800 -0.002 0.000 2.179 481 G HA2 -0.360 3.601 3.960 0.002 0.000 0.257 481 G HA3 -0.360 3.601 3.960 0.002 0.000 0.257 481 G C 0.222 175.122 174.900 0.001 0.000 1.010 481 G CA 0.184 45.286 45.100 0.003 0.000 0.736 481 G HN 0.407 nan 8.290 nan 0.000 0.513 482 Q N 0.703 120.500 119.800 -0.004 0.000 2.296 482 Q HA 0.513 4.853 4.340 0.002 0.000 0.262 482 Q C -1.998 173.998 176.000 -0.007 0.000 0.981 482 Q CA -1.523 54.277 55.803 -0.006 0.000 0.905 482 Q CB 0.836 29.569 28.738 -0.009 0.000 1.186 482 Q HN 0.277 nan 8.270 nan 0.000 0.399 483 P HA -0.001 nan 4.420 nan 0.000 0.269 483 P C 0.178 177.469 177.300 -0.015 0.000 1.209 483 P CA -0.033 63.062 63.100 -0.009 0.000 0.776 483 P CB 0.840 32.536 31.700 -0.007 0.000 0.876 484 T N -2.065 112.480 114.554 -0.016 0.000 2.915 484 T HA -0.172 4.179 4.350 0.002 0.000 0.269 484 T C 1.005 175.688 174.700 -0.028 0.000 1.071 484 T CA 1.305 63.392 62.100 -0.022 0.000 1.132 484 T CB -0.723 68.134 68.868 -0.019 0.000 0.878 484 T HN 0.499 nan 8.240 nan 0.000 0.479 485 D N 1.303 121.688 120.400 -0.025 0.000 2.336 485 D HA -0.021 4.620 4.640 0.002 0.000 0.229 485 D C 0.443 176.723 176.300 -0.033 0.000 1.061 485 D CA 0.137 54.120 54.000 -0.029 0.000 0.875 485 D CB -0.147 40.640 40.800 -0.022 0.000 0.904 485 D HN 0.550 nan 8.370 nan 0.000 0.525 486 E N 0.254 120.434 120.200 -0.033 0.000 4.129 486 E HA 0.280 4.631 4.350 0.002 0.000 0.222 486 E C -0.034 176.543 176.600 -0.039 0.000 1.179 486 E CA -0.208 56.172 56.400 -0.033 0.000 1.334 486 E CB 0.818 30.506 29.700 -0.020 0.000 1.202 486 E HN 0.032 nan 8.360 nan 0.000 0.428 487 R N 0.409 120.872 120.500 -0.061 0.000 2.600 487 R HA 0.149 4.490 4.340 0.002 0.000 0.392 487 R C -0.328 175.886 176.300 -0.144 0.000 1.032 487 R CA -0.286 55.770 56.100 -0.073 0.000 1.139 487 R CB 0.633 30.895 30.300 -0.063 0.000 1.400 487 R HN 0.114 nan 8.270 nan 0.000 0.566 488 D N -0.112 120.192 120.400 -0.160 0.000 2.383 488 D HA 0.068 4.709 4.640 0.002 0.000 0.248 488 D C 0.915 177.118 176.300 -0.162 0.000 1.170 488 D CA -0.193 53.643 54.000 -0.274 0.000 0.977 488 D CB 0.543 41.219 40.800 -0.206 0.000 1.120 488 D HN -0.034 nan 8.370 nan 0.000 0.481 489 F N 0.011 119.864 119.950 -0.162 0.000 2.451 489 F HA -0.150 4.378 4.527 0.002 0.000 0.299 489 F C 2.439 178.169 175.800 -0.116 0.000 1.101 489 F CA 0.258 58.158 58.000 -0.166 0.000 1.436 489 F CB -0.003 38.846 39.000 -0.251 0.000 1.074 489 F HN 0.220 nan 8.300 nan 0.000 0.553 490 S N 0.297 116.027 115.700 0.050 0.000 2.453 490 S HA -0.066 4.405 4.470 0.002 0.000 0.231 490 S C 1.947 176.551 174.600 0.006 0.000 1.005 490 S CA 0.601 58.808 58.200 0.011 0.000 0.949 490 S CB -0.346 62.841 63.200 -0.022 0.000 0.774 490 S HN 0.258 nan 8.310 nan 0.000 0.510 491 A N 1.476 124.301 122.820 0.008 0.000 2.119 491 A HA 0.336 4.657 4.320 0.002 0.000 0.216 491 A C 1.972 179.562 177.584 0.011 0.000 1.152 491 A CA 0.425 52.464 52.037 0.003 0.000 0.708 491 A CB -0.686 18.309 19.000 -0.007 0.000 0.805 491 A HN 0.573 nan 8.150 nan 0.000 0.460 492 I N -0.136 120.450 120.570 0.027 0.000 2.286 492 I HA -0.283 3.888 4.170 0.002 0.000 0.248 492 I C 2.832 178.943 176.117 -0.010 0.000 1.115 492 I CA 1.095 62.401 61.300 0.009 0.000 1.392 492 I CB -0.258 37.745 38.000 0.006 0.000 1.065 492 I HN 0.345 nan 8.210 nan 0.000 0.418 493 A N 0.477 123.292 122.820 -0.008 0.000 2.015 493 A HA -0.075 4.246 4.320 0.002 0.000 0.219 493 A C 0.884 178.462 177.584 -0.009 0.000 1.163 493 A CA 1.017 53.045 52.037 -0.014 0.000 0.646 493 A CB -0.507 18.485 19.000 -0.013 0.000 0.806 493 A HN 0.377 nan 8.150 nan 0.000 0.448 494 N N 1.451 120.150 118.700 -0.002 0.000 2.420 494 N HA 0.218 4.959 4.740 0.002 0.000 0.249 494 N C -0.380 175.138 175.510 0.014 0.000 1.033 494 N CA -0.042 53.012 53.050 0.007 0.000 0.944 494 N CB 0.644 39.135 38.487 0.007 0.000 1.113 494 N HN 0.307 nan 8.380 nan 0.000 0.502 495 R N 1.002 121.522 120.500 0.033 0.000 2.694 495 R HA 0.183 4.524 4.340 0.002 0.000 0.268 495 R C 0.688 177.034 176.300 0.076 0.000 1.061 495 R CA -0.514 55.620 56.100 0.057 0.000 1.133 495 R CB 1.131 31.509 30.300 0.129 0.000 1.020 495 R HN 0.561 nan 8.270 nan 0.000 0.475 496 I N 2.277 122.867 120.570 0.034 0.000 2.752 496 I HA -0.116 4.055 4.170 0.002 0.000 0.289 496 I C -0.006 176.220 176.117 0.182 0.000 1.197 496 I CA 0.644 61.962 61.300 0.029 0.000 1.432 496 I CB 0.309 38.240 38.000 -0.114 0.000 1.359 496 I HN 0.338 nan 8.210 nan 0.000 0.571 497 K N 8.632 129.111 120.400 0.132 0.000 2.297 497 K HA 0.328 4.649 4.320 0.002 0.000 0.286 497 K C -2.351 174.349 176.600 0.167 0.000 1.053 497 K CA -1.442 54.931 56.287 0.143 0.000 0.940 497 K CB 0.383 32.929 32.500 0.078 0.000 1.019 497 K HN 0.381 nan 8.250 nan 0.000 0.475 498 P HA -0.001 nan 4.420 nan 0.000 0.268 498 P C 0.567 177.912 177.300 0.075 0.000 1.205 498 P CA 0.415 63.594 63.100 0.133 0.000 0.771 498 P CB 0.800 32.523 31.700 0.038 0.000 0.858 499 G N 1.299 110.140 108.800 0.068 0.000 2.176 499 G HA2 -0.213 3.748 3.960 0.002 0.000 0.253 499 G HA3 -0.213 3.748 3.960 0.002 0.000 0.253 499 G C 0.215 175.140 174.900 0.043 0.000 0.979 499 G CA -0.028 45.099 45.100 0.046 0.000 0.641 499 G HN 0.588 nan 8.290 nan 0.000 0.530 500 T N 1.530 116.114 114.554 0.051 0.000 2.834 500 T HA 0.466 4.817 4.350 0.002 0.000 0.298 500 T C 0.732 175.452 174.700 0.033 0.000 0.966 500 T CA 0.779 62.903 62.100 0.039 0.000 1.141 500 T CB 1.492 70.385 68.868 0.040 0.000 0.905 500 T HN 0.530 nan 8.240 nan 0.000 0.535 501 S N 3.426 119.142 115.700 0.026 0.000 2.537 501 S HA 0.293 4.763 4.470 0.002 0.000 0.286 501 S C -0.247 174.366 174.600 0.020 0.000 1.299 501 S CA -0.579 57.635 58.200 0.023 0.000 1.067 501 S CB -0.245 62.966 63.200 0.019 0.000 0.864 501 S HN 0.474 nan 8.310 nan 0.000 0.494 502 L N 7.215 128.451 121.223 0.022 0.000 2.333 502 L HA 0.507 4.848 4.340 0.002 0.000 0.280 502 L C -1.931 174.949 176.870 0.017 0.000 1.004 502 L CA -2.045 52.806 54.840 0.019 0.000 0.820 502 L CB 1.819 43.891 42.059 0.021 0.000 1.247 502 L HN 0.531 nan 8.230 nan 0.000 0.416 503 P HA 0.165 nan 4.420 nan 0.000 0.274 503 P C -0.514 176.794 177.300 0.013 0.000 1.246 503 P CA -0.548 62.559 63.100 0.011 0.000 0.795 503 P CB 0.883 32.586 31.700 0.006 0.000 1.006 504 A N 3.186 126.013 122.820 0.013 0.000 2.553 504 A HA 0.205 4.526 4.320 0.002 0.000 0.258 504 A C -1.629 175.962 177.584 0.012 0.000 1.069 504 A CA -0.621 51.425 52.037 0.015 0.000 0.767 504 A CB -1.491 17.517 19.000 0.013 0.000 0.997 504 A HN 0.406 nan 8.150 nan 0.000 0.512 505 P HA 0.293 nan 4.420 nan 0.000 0.276 505 P C -0.413 176.893 177.300 0.010 0.000 1.230 505 P CA -0.031 63.077 63.100 0.012 0.000 0.776 505 P CB 1.182 32.894 31.700 0.020 0.000 0.888 506 S N 0.718 116.420 115.700 0.003 0.000 2.588 506 S HA 0.675 5.146 4.470 0.002 0.000 0.275 506 S C 0.098 174.696 174.600 -0.004 0.000 1.130 506 S CA -0.910 57.291 58.200 0.000 0.000 0.855 506 S CB 1.203 64.400 63.200 -0.006 0.000 1.116 506 S HN 0.529 nan 8.310 nan 0.000 0.472 507 G N 0.262 109.063 108.800 0.002 0.000 2.305 507 G HA2 0.425 4.386 3.960 0.002 0.000 0.243 507 G HA3 0.425 4.386 3.960 0.002 0.000 0.243 507 G C 0.227 175.106 174.900 -0.034 0.000 1.288 507 G CA -0.443 44.663 45.100 0.009 0.000 0.901 507 G HN 0.758 nan 8.290 nan 0.000 0.516 508 I N 0.890 121.417 120.570 -0.072 0.000 3.883 508 I HA 0.226 4.397 4.170 0.002 0.000 0.305 508 I C -0.134 175.713 176.117 -0.449 0.000 1.247 508 I CA 0.054 61.187 61.300 -0.279 0.000 1.350 508 I CB 0.313 38.078 38.000 -0.392 0.000 1.194 508 I HN 0.290 nan 8.210 nan 0.000 0.441 509 F N 3.938 123.908 119.950 0.032 0.000 2.307 509 F HA 0.397 4.925 4.527 0.002 0.000 0.369 509 F C -2.337 173.495 175.800 0.053 0.000 1.076 509 F CA -2.331 55.697 58.000 0.048 0.000 1.149 509 F CB 0.371 39.397 39.000 0.043 0.000 1.410 509 F HN -0.167 nan 8.300 nan 0.000 0.481 510 P HA 0.374 nan 4.420 nan 0.000 0.284 510 P C -0.385 177.018 177.300 0.171 0.000 1.258 510 P CA -0.729 62.454 63.100 0.138 0.000 0.824 510 P CB 1.244 32.998 31.700 0.090 0.000 1.038 511 R N 0.754 121.338 120.500 0.141 0.000 2.615 511 R HA 0.284 4.625 4.340 0.002 0.000 0.270 511 R C 0.093 176.508 176.300 0.192 0.000 1.081 511 R CA -0.150 56.046 56.100 0.159 0.000 1.154 511 R CB 0.161 30.527 30.300 0.110 0.000 1.063 511 R HN 0.491 nan 8.270 nan 0.000 0.519 512 Y N 0.000 120.359 120.300 0.098 0.000 2.660 512 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 512 Y CA 0.000 58.152 58.100 0.086 0.000 1.940 512 Y CB 0.000 38.553 38.460 0.156 0.000 1.050 512 Y HN 0.000 nan 8.280 nan 0.000 0.758