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 3n6k_1_F DATA FIRST_RESID 10 DATA SEQUENCE YAQEKQDFVQ HFSQIVRVLT EDEMGHPEIG DAIARLKEVL EYNAIGGKYN DATA SEQUENCE RGLTVVVAFR ELVEPRKQDA DSLQRAWTVG WCVELLQAFF LVADDIMDSS DATA SEQUENCE LTRRGQICWY QKPGVGLDAI NDANLLEACI YRLLKLYCRE QPYYLNLIEL DATA SEQUENCE FLQSSYQTEI GQTLDLLTAP QGNVDLVRFT EKRYKSIVKY KTAFYSFYLP DATA SEQUENCE IAAAMYMAGI DGEKEHANAK KILLEMGEFF QIQDDYLDLF GDPSVTGKIG DATA SEQUENCE TDIQDNKCSW LVVQCLQRAT PEQYQILKEN YGQKEAEKVA RVKALYEELD DATA SEQUENCE LPAVFLQYEE DSYSHIMALI EQYAAPLPPA VFLGLARKIY K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 Y HA 0.000 nan 4.550 nan 0.000 0.201 10 Y C 0.000 175.897 175.900 -0.005 0.000 1.272 10 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 10 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 11 A N 0.793 123.675 122.820 0.103 0.000 2.268 11 A HA 0.199 4.519 4.320 0.001 0.000 0.221 11 A C 1.069 178.643 177.584 -0.017 0.000 1.287 11 A CA 1.066 53.115 52.037 0.020 0.000 0.902 11 A CB -0.435 18.619 19.000 0.090 0.000 0.877 11 A HN 0.637 nan 8.150 nan 0.000 0.487 12 Q N -0.876 118.903 119.800 -0.034 0.000 2.442 12 Q HA 0.069 4.409 4.340 0.001 0.000 0.228 12 Q C 1.544 177.512 176.000 -0.054 0.000 0.902 12 Q CA 0.996 56.786 55.803 -0.021 0.000 0.933 12 Q CB 0.049 28.794 28.738 0.011 0.000 1.071 12 Q HN 0.735 nan 8.270 nan 0.000 0.562 13 E N 0.955 121.091 120.200 -0.106 0.000 2.150 13 E HA -0.146 4.204 4.350 0.001 0.000 0.193 13 E C 1.581 178.061 176.600 -0.200 0.000 0.985 13 E CA 0.670 56.991 56.400 -0.132 0.000 0.814 13 E CB 0.014 29.607 29.700 -0.179 0.000 0.752 13 E HN 0.060 nan 8.360 nan 0.000 0.466 14 K N 0.800 121.037 120.400 -0.271 0.000 2.360 14 K HA -0.188 4.133 4.320 0.001 0.000 0.201 14 K C 1.530 178.053 176.600 -0.127 0.000 1.046 14 K CA 1.000 57.145 56.287 -0.236 0.000 0.945 14 K CB 0.240 32.617 32.500 -0.204 0.000 0.750 14 K HN 0.032 nan 8.250 nan 0.000 0.464 15 Q N 0.738 120.478 119.800 -0.100 0.000 2.123 15 Q HA -0.047 4.293 4.340 0.001 0.000 0.196 15 Q C 1.317 177.256 176.000 -0.101 0.000 0.958 15 Q CA 1.410 57.171 55.803 -0.071 0.000 0.841 15 Q CB -0.139 28.580 28.738 -0.031 0.000 0.915 15 Q HN 0.314 nan 8.270 nan 0.000 0.455 16 D N -0.492 119.836 120.400 -0.120 0.000 2.264 16 D HA -0.094 4.547 4.640 0.001 0.000 0.208 16 D C 1.291 177.204 176.300 -0.644 0.000 0.966 16 D CA 0.441 54.305 54.000 -0.227 0.000 0.864 16 D CB -0.177 40.617 40.800 -0.011 0.000 0.933 16 D HN 0.146 nan 8.370 nan 0.000 0.499 17 F N 0.959 120.533 119.950 -0.626 0.000 2.098 17 F HA -0.137 4.390 4.527 0.001 0.000 0.294 17 F C 2.102 177.749 175.800 -0.255 0.000 1.107 17 F CA 0.910 58.513 58.000 -0.662 0.000 1.234 17 F CB -0.285 38.356 39.000 -0.599 0.000 1.002 17 F HN -0.212 nan 8.300 nan 0.000 0.472 18 V N 0.506 120.316 119.914 -0.172 0.000 2.469 18 V HA -0.334 3.787 4.120 0.001 0.000 0.251 18 V C 2.290 178.353 176.094 -0.052 0.000 1.064 18 V CA 2.090 64.314 62.300 -0.126 0.000 1.066 18 V CB -0.928 30.755 31.823 -0.233 0.000 0.667 18 V HN 0.435 nan 8.190 nan 0.000 0.461 19 Q N 0.024 119.754 119.800 -0.116 0.000 2.170 19 Q HA -0.262 4.078 4.340 0.001 0.000 0.203 19 Q C 2.101 178.086 176.000 -0.025 0.000 0.976 19 Q CA 2.089 57.857 55.803 -0.060 0.000 0.858 19 Q CB -0.339 28.369 28.738 -0.050 0.000 0.907 19 Q HN 0.818 nan 8.270 nan 0.000 0.433 20 H N -1.117 117.824 119.070 -0.215 0.000 2.535 20 H HA -0.005 4.551 4.556 0.001 0.000 0.273 20 H C 1.133 176.274 175.328 -0.311 0.000 0.983 20 H CA 0.813 56.775 56.048 -0.144 0.000 1.238 20 H CB -0.207 29.483 29.762 -0.120 0.000 1.412 20 H HN 0.374 nan 8.280 nan 0.000 0.562 21 F N 0.276 119.863 119.950 -0.605 0.000 2.154 21 F HA -0.251 4.277 4.527 0.001 0.000 0.301 21 F C 2.622 178.017 175.800 -0.676 0.000 1.087 21 F CA 1.703 59.069 58.000 -1.058 0.000 1.274 21 F CB -0.777 37.665 39.000 -0.930 0.000 1.009 21 F HN 0.178 nan 8.300 nan 0.000 0.485 22 S N -0.633 114.815 115.700 -0.420 0.000 2.382 22 S HA -0.259 4.211 4.470 0.001 0.000 0.228 22 S C 2.133 176.481 174.600 -0.420 0.000 1.027 22 S CA 1.545 59.526 58.200 -0.366 0.000 0.991 22 S CB -0.472 62.633 63.200 -0.158 0.000 0.823 22 S HN 0.693 nan 8.310 nan 0.000 0.469 23 Q N -0.018 119.514 119.800 -0.447 0.000 2.049 23 Q HA -0.060 4.280 4.340 0.001 0.000 0.198 23 Q C 2.021 177.735 176.000 -0.476 0.000 0.971 23 Q CA 1.242 56.808 55.803 -0.395 0.000 0.833 23 Q CB -0.167 28.360 28.738 -0.353 0.000 0.896 23 Q HN 0.467 nan 8.270 nan 0.000 0.434 24 I N 0.740 120.869 120.570 -0.736 0.000 2.113 24 I HA -0.299 3.872 4.170 0.001 0.000 0.242 24 I C 2.419 178.195 176.117 -0.568 0.000 1.064 24 I CA 1.198 62.113 61.300 -0.642 0.000 1.320 24 I CB -1.332 36.126 38.000 -0.902 0.000 1.028 24 I HN 0.147 nan 8.210 nan 0.000 0.406 25 V N 0.584 120.034 119.914 -0.773 0.000 2.343 25 V HA -0.253 3.868 4.120 0.001 0.000 0.247 25 V C 2.751 178.637 176.094 -0.346 0.000 1.051 25 V CA 1.865 63.804 62.300 -0.602 0.000 1.036 25 V CB -0.775 30.638 31.823 -0.684 0.000 0.654 25 V HN 0.390 nan 8.190 nan 0.000 0.451 26 R N -0.150 120.166 120.500 -0.306 0.000 2.080 26 R HA -0.171 4.169 4.340 0.001 0.000 0.236 26 R C 2.366 178.575 176.300 -0.152 0.000 1.137 26 R CA 2.061 58.045 56.100 -0.192 0.000 0.943 26 R CB -0.553 29.649 30.300 -0.164 0.000 0.846 26 R HN 0.394 nan 8.270 nan 0.000 0.431 27 V N 0.720 120.545 119.914 -0.148 0.000 2.626 27 V HA -0.130 3.991 4.120 0.001 0.000 0.252 27 V C 1.955 177.993 176.094 -0.094 0.000 1.067 27 V CA 1.461 63.703 62.300 -0.097 0.000 1.081 27 V CB -0.106 31.698 31.823 -0.031 0.000 0.686 27 V HN 0.357 nan 8.190 nan 0.000 0.468 28 L N 0.486 121.634 121.223 -0.126 0.000 2.068 28 L HA -0.012 4.329 4.340 0.001 0.000 0.204 28 L C 2.012 178.825 176.870 -0.095 0.000 1.076 28 L CA 1.723 56.498 54.840 -0.109 0.000 0.753 28 L CB -0.592 41.380 42.059 -0.144 0.000 0.910 28 L HN 0.529 nan 8.230 nan 0.000 0.439 29 T N -2.584 111.903 114.554 -0.112 0.000 3.624 29 T HA 0.133 4.484 4.350 0.001 0.000 0.231 29 T C 0.353 175.014 174.700 -0.063 0.000 0.865 29 T CA -0.072 61.978 62.100 -0.083 0.000 0.926 29 T CB -0.300 68.513 68.868 -0.092 0.000 1.189 29 T HN 0.287 nan 8.240 nan 0.000 0.640 30 E N 1.019 121.186 120.200 -0.054 0.000 3.956 30 E HA 0.032 4.383 4.350 0.001 0.000 0.177 30 E C 0.052 176.641 176.600 -0.019 0.000 1.028 30 E CA -0.083 56.294 56.400 -0.039 0.000 1.463 30 E CB 0.378 30.047 29.700 -0.053 0.000 1.145 30 E HN 0.636 nan 8.360 nan 0.000 0.423 31 D N 0.245 120.643 120.400 -0.002 0.000 2.369 31 D HA -0.082 4.559 4.640 0.001 0.000 0.211 31 D C 1.169 177.531 176.300 0.103 0.000 1.077 31 D CA 0.000 54.026 54.000 0.043 0.000 0.842 31 D CB 0.428 41.238 40.800 0.017 0.000 0.947 31 D HN 0.121 nan 8.370 nan 0.000 0.509 32 E N 0.440 120.673 120.200 0.056 0.000 2.478 32 E HA -0.085 4.266 4.350 0.001 0.000 0.198 32 E C 1.522 178.149 176.600 0.045 0.000 1.046 32 E CA 0.098 56.539 56.400 0.068 0.000 0.870 32 E CB 0.120 29.837 29.700 0.028 0.000 0.818 32 E HN 0.188 nan 8.360 nan 0.000 0.527 33 M N -0.422 119.192 119.600 0.024 0.000 2.059 33 M HA -0.068 4.413 4.480 0.001 0.000 0.259 33 M C 2.297 178.565 176.300 -0.053 0.000 1.072 33 M CA 1.725 57.016 55.300 -0.014 0.000 1.117 33 M CB -1.607 30.980 32.600 -0.020 0.000 1.320 33 M HN 0.148 nan 8.290 nan 0.000 0.408 34 G N -0.808 107.940 108.800 -0.086 0.000 2.920 34 G HA2 -0.031 3.930 3.960 0.001 0.000 0.208 34 G HA3 -0.031 3.930 3.960 0.001 0.000 0.208 34 G C 0.313 174.868 174.900 -0.575 0.000 1.159 34 G CA 0.060 44.983 45.100 -0.295 0.000 0.784 34 G HN 0.562 nan 8.290 nan 0.000 0.535 35 H N -0.456 118.603 119.070 -0.019 0.000 2.562 35 H HA 0.162 4.718 4.556 0.001 0.000 0.230 35 H C -2.164 173.156 175.328 -0.014 0.000 1.415 35 H CA -1.118 54.920 56.048 -0.015 0.000 1.454 35 H CB 1.852 31.606 29.762 -0.015 0.000 1.716 35 H HN 0.083 nan 8.280 nan 0.000 0.538 36 P HA -0.160 nan 4.420 nan 0.000 0.222 36 P C 1.599 178.922 177.300 0.039 0.000 1.147 36 P CA 1.030 64.149 63.100 0.031 0.000 0.790 36 P CB 0.319 32.022 31.700 0.005 0.000 0.780 37 E N 0.913 121.146 120.200 0.056 0.000 2.147 37 E HA -0.199 4.152 4.350 0.001 0.000 0.199 37 E C 1.515 178.138 176.600 0.037 0.000 1.005 37 E CA 1.334 57.763 56.400 0.047 0.000 0.810 37 E CB -1.111 28.628 29.700 0.064 0.000 0.736 37 E HN 0.373 nan 8.360 nan 0.000 0.460 38 I N -2.361 118.235 120.570 0.043 0.000 3.891 38 I HA 0.432 4.603 4.170 0.001 0.000 0.331 38 I C 1.775 177.904 176.117 0.020 0.000 1.406 38 I CA -0.015 61.299 61.300 0.023 0.000 1.139 38 I CB 0.348 38.352 38.000 0.007 0.000 1.056 38 I HN 0.007 nan 8.210 nan 0.000 0.399 39 G N 1.906 110.719 108.800 0.022 0.000 2.469 39 G HA2 -0.272 3.688 3.960 0.001 0.000 0.219 39 G HA3 -0.272 3.688 3.960 0.001 0.000 0.219 39 G C 1.021 175.929 174.900 0.014 0.000 1.150 39 G CA 1.404 46.514 45.100 0.016 0.000 0.763 39 G HN 0.390 nan 8.290 nan 0.000 0.561 40 D N 0.724 121.134 120.400 0.016 0.000 2.178 40 D HA 0.047 4.687 4.640 0.001 0.000 0.201 40 D C 2.729 179.043 176.300 0.024 0.000 0.980 40 D CA 1.109 55.120 54.000 0.020 0.000 0.842 40 D CB -0.358 40.454 40.800 0.020 0.000 0.948 40 D HN 0.340 nan 8.370 nan 0.000 0.472 41 A N 0.607 123.440 122.820 0.020 0.000 1.929 41 A HA -0.092 4.228 4.320 0.001 0.000 0.216 41 A C 2.051 179.646 177.584 0.018 0.000 1.176 41 A CA 0.662 52.712 52.037 0.022 0.000 0.628 41 A CB -0.329 18.680 19.000 0.014 0.000 0.816 41 A HN 0.101 nan 8.150 nan 0.000 0.444 42 I N 0.028 120.603 120.570 0.008 0.000 2.439 42 I HA -0.165 4.005 4.170 0.001 0.000 0.251 42 I C 2.854 178.970 176.117 -0.002 0.000 1.139 42 I CA 1.258 62.556 61.300 -0.003 0.000 1.438 42 I CB -1.563 36.432 38.000 -0.009 0.000 1.085 42 I HN 0.351 nan 8.210 nan 0.000 0.427 43 A N 1.077 123.902 122.820 0.009 0.000 1.902 43 A HA -0.244 4.076 4.320 0.001 0.000 0.217 43 A C 2.452 180.055 177.584 0.033 0.000 1.181 43 A CA 1.906 53.952 52.037 0.015 0.000 0.623 43 A CB -0.544 18.469 19.000 0.021 0.000 0.818 43 A HN 0.338 nan 8.150 nan 0.000 0.443 44 R N -0.341 120.188 120.500 0.048 0.000 2.081 44 R HA -0.097 4.244 4.340 0.001 0.000 0.235 44 R C 1.859 178.195 176.300 0.060 0.000 1.131 44 R CA 1.738 57.889 56.100 0.084 0.000 0.960 44 R CB -0.904 29.455 30.300 0.098 0.000 0.856 44 R HN 0.385 nan 8.270 nan 0.000 0.436 45 L N 1.227 122.466 121.223 0.027 0.000 2.042 45 L HA -0.151 4.189 4.340 0.001 0.000 0.210 45 L C 2.188 179.037 176.870 -0.034 0.000 1.076 45 L CA 2.227 57.064 54.840 -0.005 0.000 0.749 45 L CB -0.761 41.288 42.059 -0.017 0.000 0.893 45 L HN 0.356 nan 8.230 nan 0.000 0.432 46 K N -0.549 119.832 120.400 -0.031 0.000 2.026 46 K HA -0.263 4.057 4.320 0.001 0.000 0.208 46 K C 2.189 178.775 176.600 -0.024 0.000 1.048 46 K CA 1.886 58.145 56.287 -0.046 0.000 0.929 46 K CB -0.295 32.181 32.500 -0.041 0.000 0.713 46 K HN 0.551 nan 8.250 nan 0.000 0.439 47 E N 0.065 120.266 120.200 0.002 0.000 2.153 47 E HA -0.148 4.203 4.350 0.001 0.000 0.194 47 E C 1.802 178.312 176.600 -0.150 0.000 0.988 47 E CA 1.068 57.477 56.400 0.015 0.000 0.811 47 E CB 0.187 29.955 29.700 0.114 0.000 0.746 47 E HN 0.182 nan 8.360 nan 0.000 0.466 48 V N 1.148 120.929 119.914 -0.223 0.000 2.358 48 V HA -0.252 3.868 4.120 0.001 0.000 0.246 48 V C 2.407 178.326 176.094 -0.292 0.000 1.047 48 V CA 1.351 63.357 62.300 -0.489 0.000 1.035 48 V CB -0.386 31.281 31.823 -0.261 0.000 0.658 48 V HN 0.305 nan 8.190 nan 0.000 0.452 49 L N -0.452 120.712 121.223 -0.097 0.000 2.046 49 L HA -0.194 4.147 4.340 0.001 0.000 0.208 49 L C 2.510 179.484 176.870 0.173 0.000 1.077 49 L CA 1.753 56.626 54.840 0.054 0.000 0.747 49 L CB -0.434 41.648 42.059 0.038 0.000 0.896 49 L HN 0.313 nan 8.230 nan 0.000 0.432 50 E N -1.385 118.892 120.200 0.127 0.000 2.158 50 E HA -0.196 4.155 4.350 0.001 0.000 0.191 50 E C 1.925 178.550 176.600 0.042 0.000 0.982 50 E CA 0.583 57.075 56.400 0.154 0.000 0.823 50 E CB 0.028 29.814 29.700 0.143 0.000 0.766 50 E HN 0.387 nan 8.360 nan 0.000 0.468 51 Y N 0.479 120.700 120.300 -0.131 0.000 2.314 51 Y HA -0.050 4.500 4.550 0.001 0.000 0.293 51 Y C 1.602 177.437 175.900 -0.109 0.000 1.129 51 Y CA 1.220 59.245 58.100 -0.124 0.000 1.201 51 Y CB 0.419 38.733 38.460 -0.244 0.000 0.999 51 Y HN 0.037 nan 8.280 nan 0.000 0.541 52 N N -1.276 117.402 118.700 -0.036 0.000 2.332 52 N HA 0.141 4.882 4.740 0.001 0.000 0.190 52 N C 1.365 176.883 175.510 0.013 0.000 1.117 52 N CA 0.839 53.884 53.050 -0.007 0.000 0.883 52 N CB 0.301 38.760 38.487 -0.047 0.000 1.089 52 N HN 0.282 nan 8.380 nan 0.000 0.480 53 A N 0.373 123.204 122.820 0.017 0.000 2.195 53 A HA 0.245 4.566 4.320 0.001 0.000 0.210 53 A C 0.605 178.220 177.584 0.052 0.000 1.165 53 A CA 0.306 52.404 52.037 0.100 0.000 0.806 53 A CB 0.300 19.424 19.000 0.208 0.000 0.847 53 A HN -0.007 nan 8.150 nan 0.000 0.482 54 I N -0.919 119.584 120.570 -0.111 0.000 2.441 54 I HA 0.557 4.727 4.170 0.001 0.000 0.295 54 I C 1.156 177.257 176.117 -0.027 0.000 0.994 54 I CA 0.685 61.962 61.300 -0.037 0.000 1.144 54 I CB 0.878 38.747 38.000 -0.218 0.000 1.314 54 I HN 0.363 nan 8.210 nan 0.000 0.445 55 G N 3.839 112.656 108.800 0.029 0.000 2.205 55 G HA2 -0.103 3.857 3.960 0.001 0.000 0.180 55 G HA3 -0.103 3.857 3.960 0.001 0.000 0.180 55 G C 0.340 175.108 174.900 -0.220 0.000 1.004 55 G CA -0.188 44.858 45.100 -0.089 0.000 0.670 55 G HN 0.994 nan 8.290 nan 0.000 0.496 56 G N -0.522 107.992 108.800 -0.476 0.000 2.702 56 G HA2 0.587 4.548 3.960 0.001 0.000 0.254 56 G HA3 0.587 4.548 3.960 0.001 0.000 0.254 56 G C 0.697 175.107 174.900 -0.816 0.000 1.380 56 G CA 0.076 44.872 45.100 -0.507 0.000 1.042 56 G HN 0.181 nan 8.290 nan 0.000 0.557 57 K N -1.106 118.967 120.400 -0.545 0.000 2.393 57 K HA 0.144 4.465 4.320 0.001 0.000 0.193 57 K C -0.229 176.205 176.600 -0.277 0.000 1.026 57 K CA -0.066 56.016 56.287 -0.341 0.000 1.064 57 K CB 0.195 32.622 32.500 -0.122 0.000 0.833 57 K HN 0.548 nan 8.250 nan 0.000 0.521 58 Y N -0.437 119.772 120.300 -0.152 0.000 4.753 58 Y HA -0.326 4.224 4.550 0.001 0.000 0.232 58 Y C 1.081 176.726 175.900 -0.424 0.000 1.029 58 Y CA 0.182 58.097 58.100 -0.310 0.000 1.996 58 Y CB -2.446 35.819 38.460 -0.326 0.000 1.602 58 Y HN 0.212 nan 8.280 nan 0.000 0.621 59 N N 0.630 119.222 118.700 -0.180 0.000 2.188 59 N HA -0.097 4.644 4.740 0.001 0.000 0.184 59 N C 1.812 177.172 175.510 -0.251 0.000 1.018 59 N CA 1.654 54.609 53.050 -0.158 0.000 0.858 59 N CB -0.211 38.224 38.487 -0.086 0.000 0.989 59 N HN 0.598 nan 8.380 nan 0.000 0.426 60 R N 0.149 120.481 120.500 -0.279 0.000 2.070 60 R HA -0.020 4.321 4.340 0.001 0.000 0.233 60 R C 2.396 178.529 176.300 -0.278 0.000 1.137 60 R CA 1.424 57.348 56.100 -0.292 0.000 0.945 60 R CB -0.649 29.513 30.300 -0.231 0.000 0.845 60 R HN 0.216 nan 8.270 nan 0.000 0.430 61 G N 0.840 109.440 108.800 -0.332 0.000 2.408 61 G HA2 -0.230 3.730 3.960 0.001 0.000 0.217 61 G HA3 -0.230 3.730 3.960 0.001 0.000 0.217 61 G C 1.414 175.890 174.900 -0.706 0.000 1.150 61 G CA 0.199 45.061 45.100 -0.396 0.000 0.776 61 G HN 0.162 nan 8.290 nan 0.000 0.542 62 L N 0.561 121.185 121.223 -0.999 0.000 2.131 62 L HA -0.081 4.260 4.340 0.001 0.000 0.210 62 L C 2.956 179.614 176.870 -0.354 0.000 1.092 62 L CA 1.465 55.794 54.840 -0.851 0.000 0.759 62 L CB -0.299 41.319 42.059 -0.735 0.000 0.903 62 L HN 0.208 nan 8.230 nan 0.000 0.435 63 T N -0.972 113.433 114.554 -0.249 0.000 2.867 63 T HA -0.139 4.211 4.350 0.001 0.000 0.268 63 T C 1.912 176.548 174.700 -0.108 0.000 1.057 63 T CA 1.166 63.188 62.100 -0.129 0.000 1.136 63 T CB -0.052 68.720 68.868 -0.161 0.000 0.874 63 T HN 0.142 nan 8.240 nan 0.000 0.466 64 V N 1.071 120.913 119.914 -0.120 0.000 2.295 64 V HA -0.144 3.976 4.120 0.001 0.000 0.246 64 V C 2.607 178.718 176.094 0.029 0.000 1.049 64 V CA 1.393 63.665 62.300 -0.046 0.000 1.024 64 V CB -0.655 31.162 31.823 -0.011 0.000 0.648 64 V HN 0.316 nan 8.190 nan 0.000 0.447 65 V N -0.518 119.413 119.914 0.028 0.000 2.307 65 V HA -0.195 3.926 4.120 0.001 0.000 0.245 65 V C 2.428 178.613 176.094 0.152 0.000 1.045 65 V CA 1.761 64.150 62.300 0.148 0.000 1.024 65 V CB -0.348 31.575 31.823 0.167 0.000 0.651 65 V HN 0.382 nan 8.190 nan 0.000 0.449 66 V N 0.436 120.384 119.914 0.056 0.000 2.287 66 V HA -0.303 3.818 4.120 0.001 0.000 0.248 66 V C 2.718 178.836 176.094 0.039 0.000 1.053 66 V CA 2.242 64.578 62.300 0.060 0.000 1.027 66 V CB -1.123 30.751 31.823 0.085 0.000 0.646 66 V HN 0.570 nan 8.190 nan 0.000 0.447 67 A N -0.760 122.067 122.820 0.012 0.000 1.933 67 A HA -0.228 4.092 4.320 0.001 0.000 0.218 67 A C 2.098 179.691 177.584 0.015 0.000 1.175 67 A CA 1.918 53.931 52.037 -0.040 0.000 0.628 67 A CB -0.692 18.252 19.000 -0.094 0.000 0.814 67 A HN 0.529 nan 8.150 nan 0.000 0.444 68 F N 0.918 120.829 119.950 -0.064 0.000 2.095 68 F HA -0.176 4.352 4.527 0.001 0.000 0.298 68 F C 2.366 178.144 175.800 -0.036 0.000 1.104 68 F CA 1.908 59.879 58.000 -0.049 0.000 1.232 68 F CB -0.319 38.672 39.000 -0.015 0.000 0.987 68 F HN 0.133 nan 8.300 nan 0.000 0.475 69 R N 0.291 120.761 120.500 -0.050 0.000 2.081 69 R HA -0.152 4.188 4.340 0.001 0.000 0.235 69 R C 2.000 178.197 176.300 -0.171 0.000 1.131 69 R CA 1.806 57.815 56.100 -0.152 0.000 0.960 69 R CB -0.610 29.689 30.300 -0.002 0.000 0.856 69 R HN 0.439 nan 8.270 nan 0.000 0.436 70 E N 0.287 120.418 120.200 -0.114 0.000 2.418 70 E HA -0.085 4.265 4.350 0.001 0.000 0.197 70 E C 1.608 178.123 176.600 -0.142 0.000 1.026 70 E CA 0.577 56.910 56.400 -0.111 0.000 0.862 70 E CB 0.187 29.831 29.700 -0.093 0.000 0.799 70 E HN 0.362 nan 8.360 nan 0.000 0.518 71 L N -0.136 120.973 121.223 -0.189 0.000 2.537 71 L HA 0.177 4.518 4.340 0.001 0.000 0.224 71 L C 0.626 177.370 176.870 -0.210 0.000 1.065 71 L CA -0.045 54.687 54.840 -0.179 0.000 0.860 71 L CB 1.020 42.986 42.059 -0.155 0.000 1.086 71 L HN -0.062 nan 8.230 nan 0.000 0.482 72 V N 0.367 120.074 119.914 -0.344 0.000 2.581 72 V HA 0.306 4.427 4.120 0.001 0.000 0.303 72 V C -0.119 175.817 176.094 -0.264 0.000 1.041 72 V CA -0.812 61.280 62.300 -0.347 0.000 0.907 72 V CB 2.004 33.439 31.823 -0.646 0.000 0.994 72 V HN 0.025 nan 8.190 nan 0.000 0.442 73 E N 7.044 127.147 120.200 -0.161 0.000 2.452 73 E HA 0.085 4.436 4.350 0.001 0.000 0.261 73 E C -1.695 174.836 176.600 -0.114 0.000 0.987 73 E CA -1.343 54.991 56.400 -0.110 0.000 0.926 73 E CB 1.048 30.709 29.700 -0.064 0.000 0.934 73 E HN 0.543 nan 8.360 nan 0.000 0.452 74 P HA -0.155 nan 4.420 nan 0.000 0.220 74 P C 0.846 178.120 177.300 -0.043 0.000 1.148 74 P CA 1.290 64.349 63.100 -0.068 0.000 0.803 74 P CB 0.119 31.790 31.700 -0.049 0.000 0.782 75 R N -0.421 120.057 120.500 -0.035 0.000 2.299 75 R HA 0.127 4.467 4.340 0.001 0.000 0.197 75 R C 1.883 178.175 176.300 -0.013 0.000 0.971 75 R CA 0.687 56.775 56.100 -0.020 0.000 1.030 75 R CB -0.433 29.858 30.300 -0.015 0.000 0.932 75 R HN -0.011 nan 8.270 nan 0.000 0.477 76 K N 1.000 121.385 120.400 -0.025 0.000 2.356 76 K HA 0.097 4.418 4.320 0.001 0.000 0.195 76 K C 0.290 176.898 176.600 0.013 0.000 1.037 76 K CA 0.395 56.679 56.287 -0.005 0.000 1.014 76 K CB 0.641 33.128 32.500 -0.021 0.000 0.815 76 K HN 0.208 nan 8.250 nan 0.000 0.507 77 Q N 2.592 122.382 119.800 -0.016 0.000 3.027 77 Q HA 0.020 4.361 4.340 0.001 0.000 0.260 77 Q C -0.779 175.236 176.000 0.026 0.000 1.379 77 Q CA -0.251 55.565 55.803 0.022 0.000 1.038 77 Q CB 0.138 28.860 28.738 -0.026 0.000 1.578 77 Q HN 0.369 nan 8.270 nan 0.000 0.571 78 D N -0.522 119.900 120.400 0.037 0.000 2.447 78 D HA 0.101 4.742 4.640 0.001 0.000 0.265 78 D C 0.706 176.995 176.300 -0.019 0.000 1.250 78 D CA -0.204 53.801 54.000 0.008 0.000 1.046 78 D CB 0.876 41.685 40.800 0.014 0.000 1.095 78 D HN 0.211 nan 8.370 nan 0.000 0.555 79 A N -0.072 122.721 122.820 -0.044 0.000 1.972 79 A HA -0.186 4.135 4.320 0.001 0.000 0.219 79 A C 1.683 179.203 177.584 -0.106 0.000 1.169 79 A CA 1.598 53.578 52.037 -0.096 0.000 0.635 79 A CB -0.451 18.502 19.000 -0.078 0.000 0.810 79 A HN 0.526 nan 8.150 nan 0.000 0.446 80 D N -0.640 119.735 120.400 -0.043 0.000 2.137 80 D HA -0.028 4.612 4.640 0.001 0.000 0.202 80 D C 2.303 178.597 176.300 -0.010 0.000 0.970 80 D CA 1.337 55.328 54.000 -0.016 0.000 0.837 80 D CB -0.313 40.497 40.800 0.017 0.000 0.981 80 D HN 0.312 nan 8.370 nan 0.000 0.475 81 S N 0.247 115.969 115.700 0.036 0.000 2.353 81 S HA -0.091 4.380 4.470 0.001 0.000 0.222 81 S C 2.110 176.684 174.600 -0.043 0.000 1.035 81 S CA 0.696 58.956 58.200 0.099 0.000 1.025 81 S CB -0.280 63.088 63.200 0.280 0.000 0.902 81 S HN 0.242 nan 8.310 nan 0.000 0.440 82 L N 1.042 122.239 121.223 -0.043 0.000 2.131 82 L HA -0.159 4.182 4.340 0.001 0.000 0.210 82 L C 2.698 179.269 176.870 -0.500 0.000 1.092 82 L CA 1.245 55.959 54.840 -0.210 0.000 0.759 82 L CB -0.569 41.328 42.059 -0.269 0.000 0.903 82 L HN 0.348 nan 8.230 nan 0.000 0.435 83 Q N 0.705 120.255 119.800 -0.417 0.000 2.084 83 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 83 Q C 2.283 178.123 176.000 -0.267 0.000 0.978 83 Q CA 1.657 57.221 55.803 -0.397 0.000 0.844 83 Q CB 0.015 28.658 28.738 -0.158 0.000 0.898 83 Q HN 0.310 nan 8.270 nan 0.000 0.426 84 R N -0.462 119.935 120.500 -0.171 0.000 2.092 84 R HA -0.005 4.336 4.340 0.001 0.000 0.231 84 R C 2.304 178.490 176.300 -0.189 0.000 1.119 84 R CA 0.927 56.952 56.100 -0.125 0.000 0.970 84 R CB -0.449 29.857 30.300 0.010 0.000 0.864 84 R HN 0.334 nan 8.270 nan 0.000 0.440 85 A N 0.741 123.346 122.820 -0.357 0.000 1.908 85 A HA -0.183 4.138 4.320 0.001 0.000 0.218 85 A C 1.512 179.134 177.584 0.062 0.000 1.181 85 A CA 1.136 52.962 52.037 -0.351 0.000 0.627 85 A CB -0.723 17.934 19.000 -0.571 0.000 0.818 85 A HN 0.377 nan 8.150 nan 0.000 0.445 86 W N 0.432 121.617 121.300 -0.192 0.000 2.363 86 W HA -0.050 4.610 4.660 0.001 0.000 0.296 86 W C 2.548 179.082 176.519 0.026 0.000 1.212 86 W CA 1.567 58.838 57.345 -0.123 0.000 1.260 86 W CB -1.342 27.804 29.460 -0.524 0.000 1.131 86 W HN 0.307 nan 8.180 nan 0.000 0.530 87 T N -0.156 114.470 114.554 0.120 0.000 2.851 87 T HA -0.101 4.249 4.350 0.001 0.000 0.262 87 T C 2.018 176.792 174.700 0.124 0.000 1.043 87 T CA 1.440 63.569 62.100 0.049 0.000 1.140 87 T CB -0.544 68.082 68.868 -0.404 0.000 0.872 87 T HN -0.157 nan 8.240 nan 0.000 0.446 88 V N 1.532 121.505 119.914 0.099 0.000 2.427 88 V HA -0.070 4.051 4.120 0.001 0.000 0.248 88 V C 2.834 179.079 176.094 0.252 0.000 1.051 88 V CA 1.907 64.302 62.300 0.159 0.000 1.048 88 V CB -1.286 30.616 31.823 0.132 0.000 0.666 88 V HN 0.581 nan 8.190 nan 0.000 0.456 89 G N -1.449 107.497 108.800 0.242 0.000 2.418 89 G HA2 -0.275 3.686 3.960 0.001 0.000 0.217 89 G HA3 -0.275 3.686 3.960 0.001 0.000 0.217 89 G C 1.394 176.500 174.900 0.345 0.000 1.158 89 G CA 0.563 45.812 45.100 0.249 0.000 0.771 89 G HN 0.583 nan 8.290 nan 0.000 0.545 90 W N 0.058 121.575 121.300 0.362 0.000 2.392 90 W HA -0.046 4.615 4.660 0.001 0.000 0.279 90 W C 2.713 179.329 176.519 0.162 0.000 1.225 90 W CA 0.362 57.852 57.345 0.242 0.000 1.233 90 W CB -0.235 29.233 29.460 0.013 0.000 1.122 90 W HN 0.180 nan 8.180 nan 0.000 0.561 91 C N -0.990 118.501 119.300 0.318 0.000 2.425 91 C HA -0.179 4.281 4.460 0.001 0.000 0.277 91 C C 2.627 177.799 174.990 0.304 0.000 1.280 91 C CA 1.053 60.140 59.018 0.115 0.000 1.744 91 C CB -1.267 26.344 27.740 -0.214 0.000 1.989 91 C HN 0.155 nan 8.230 nan 0.000 0.491 92 V N 0.771 120.938 119.914 0.422 0.000 2.343 92 V HA -0.178 3.942 4.120 0.001 0.000 0.247 92 V C 2.526 178.781 176.094 0.267 0.000 1.051 92 V CA 1.822 64.346 62.300 0.374 0.000 1.036 92 V CB -0.657 31.286 31.823 0.201 0.000 0.654 92 V HN 0.506 nan 8.190 nan 0.000 0.451 93 E N 0.158 120.507 120.200 0.249 0.000 2.110 93 E HA -0.151 4.200 4.350 0.001 0.000 0.193 93 E C 2.233 178.988 176.600 0.259 0.000 0.988 93 E CA 1.108 57.651 56.400 0.239 0.000 0.804 93 E CB -0.302 29.550 29.700 0.254 0.000 0.745 93 E HN 0.523 nan 8.360 nan 0.000 0.458 94 L N 0.324 121.715 121.223 0.280 0.000 2.093 94 L HA -0.176 4.164 4.340 0.001 0.000 0.208 94 L C 2.560 179.470 176.870 0.067 0.000 1.085 94 L CA 0.452 55.396 54.840 0.174 0.000 0.755 94 L CB -0.400 41.728 42.059 0.115 0.000 0.904 94 L HN 0.141 nan 8.230 nan 0.000 0.435 95 L N 0.072 121.324 121.223 0.047 0.000 2.042 95 L HA -0.270 4.071 4.340 0.001 0.000 0.210 95 L C 2.577 179.196 176.870 -0.418 0.000 1.076 95 L CA 1.840 56.602 54.840 -0.130 0.000 0.749 95 L CB -0.579 41.507 42.059 0.045 0.000 0.893 95 L HN 0.290 nan 8.230 nan 0.000 0.432 96 Q N -1.032 118.702 119.800 -0.111 0.000 2.079 96 Q HA -0.173 4.167 4.340 0.001 0.000 0.200 96 Q C 2.157 178.159 176.000 0.003 0.000 0.974 96 Q CA 1.715 57.504 55.803 -0.024 0.000 0.840 96 Q CB -0.221 28.643 28.738 0.209 0.000 0.898 96 Q HN 0.610 nan 8.270 nan 0.000 0.430 97 A N 0.411 123.267 122.820 0.060 0.000 1.933 97 A HA -0.191 4.130 4.320 0.001 0.000 0.218 97 A C 1.860 179.499 177.584 0.092 0.000 1.175 97 A CA 1.375 53.465 52.037 0.089 0.000 0.628 97 A CB -1.032 18.037 19.000 0.115 0.000 0.814 97 A HN 0.682 nan 8.150 nan 0.000 0.444 98 F N 0.239 120.123 119.950 -0.111 0.000 2.095 98 F HA -0.170 4.357 4.527 0.001 0.000 0.298 98 F C 1.787 177.579 175.800 -0.014 0.000 1.104 98 F CA 1.564 59.501 58.000 -0.105 0.000 1.232 98 F CB -0.640 38.237 39.000 -0.205 0.000 0.987 98 F HN 0.181 nan 8.300 nan 0.000 0.475 99 F N 0.911 120.594 119.950 -0.445 0.000 2.126 99 F HA -0.165 4.362 4.527 0.001 0.000 0.299 99 F C 2.346 177.991 175.800 -0.258 0.000 1.096 99 F CA 1.224 58.907 58.000 -0.527 0.000 1.255 99 F CB -1.467 37.303 39.000 -0.383 0.000 0.997 99 F HN 0.048 nan 8.300 nan 0.000 0.479 100 L N -1.068 120.201 121.223 0.077 0.000 2.072 100 L HA -0.154 4.187 4.340 0.001 0.000 0.205 100 L C 2.411 179.335 176.870 0.089 0.000 1.079 100 L CA 0.616 55.510 54.840 0.091 0.000 0.752 100 L CB -0.896 41.230 42.059 0.113 0.000 0.906 100 L HN -0.050 nan 8.230 nan 0.000 0.436 101 V N 0.376 120.352 119.914 0.102 0.000 2.295 101 V HA -0.298 3.822 4.120 0.001 0.000 0.246 101 V C 2.783 178.931 176.094 0.090 0.000 1.049 101 V CA 1.942 64.342 62.300 0.167 0.000 1.024 101 V CB -0.821 31.125 31.823 0.205 0.000 0.648 101 V HN 0.476 nan 8.190 nan 0.000 0.447 102 A N -0.245 122.578 122.820 0.005 0.000 1.898 102 A HA -0.229 4.091 4.320 0.001 0.000 0.216 102 A C 1.987 179.522 177.584 -0.082 0.000 1.181 102 A CA 1.929 53.933 52.037 -0.055 0.000 0.620 102 A CB -0.633 18.289 19.000 -0.130 0.000 0.819 102 A HN 0.530 nan 8.150 nan 0.000 0.442 103 D N 0.262 120.625 120.400 -0.061 0.000 2.144 103 D HA -0.116 4.525 4.640 0.001 0.000 0.199 103 D C 1.285 177.559 176.300 -0.043 0.000 0.984 103 D CA 1.290 55.260 54.000 -0.050 0.000 0.834 103 D CB -0.378 40.410 40.800 -0.020 0.000 0.955 103 D HN 0.361 nan 8.370 nan 0.000 0.465 104 D N 0.081 120.476 120.400 -0.009 0.000 2.144 104 D HA -0.073 4.567 4.640 0.001 0.000 0.199 104 D C 2.258 178.430 176.300 -0.213 0.000 0.984 104 D CA 0.428 54.448 54.000 0.033 0.000 0.834 104 D CB -0.138 40.787 40.800 0.208 0.000 0.955 104 D HN 0.289 nan 8.370 nan 0.000 0.465 105 I N 0.094 120.365 120.570 -0.499 0.000 2.202 105 I HA -0.211 3.960 4.170 0.001 0.000 0.242 105 I C 2.491 178.365 176.117 -0.404 0.000 1.091 105 I CA 0.717 61.469 61.300 -0.914 0.000 1.368 105 I CB -0.193 37.431 38.000 -0.628 0.000 1.058 105 I HN -0.064 nan 8.210 nan 0.000 0.410 106 M N 0.793 120.262 119.600 -0.218 0.000 2.149 106 M HA -0.212 4.269 4.480 0.001 0.000 0.261 106 M C 0.932 177.184 176.300 -0.080 0.000 1.064 106 M CA 1.878 57.106 55.300 -0.121 0.000 1.102 106 M CB -0.516 32.034 32.600 -0.083 0.000 1.369 106 M HN 0.343 nan 8.290 nan 0.000 0.408 107 D N -1.686 118.676 120.400 -0.063 0.000 2.463 107 D HA 0.119 4.759 4.640 0.001 0.000 0.224 107 D C -0.255 176.054 176.300 0.014 0.000 1.174 107 D CA -0.083 53.906 54.000 -0.019 0.000 0.829 107 D CB -0.164 40.632 40.800 -0.006 0.000 0.993 107 D HN 0.018 nan 8.370 nan 0.000 0.497 108 S N -0.461 115.248 115.700 0.015 0.000 3.524 108 S HA -0.189 4.282 4.470 0.001 0.000 0.377 108 S C 0.216 174.926 174.600 0.184 0.000 0.949 108 S CA 0.476 58.761 58.200 0.142 0.000 1.264 108 S CB -2.112 61.150 63.200 0.103 0.000 0.918 108 S HN 0.475 nan 8.310 nan 0.000 0.517 109 S N 0.489 116.319 115.700 0.215 0.000 2.614 109 S HA 0.492 4.963 4.470 0.001 0.000 0.265 109 S C 1.572 176.288 174.600 0.193 0.000 1.303 109 S CA -0.748 57.558 58.200 0.176 0.000 1.000 109 S CB 0.817 64.110 63.200 0.156 0.000 0.935 109 S HN 0.459 nan 8.310 nan 0.000 0.551 110 L N 0.364 121.644 121.223 0.095 0.000 2.467 110 L HA 0.182 4.522 4.340 0.001 0.000 0.213 110 L C 0.992 177.884 176.870 0.038 0.000 1.053 110 L CA 0.365 55.223 54.840 0.032 0.000 0.847 110 L CB -0.116 41.951 42.059 0.013 0.000 1.075 110 L HN 0.760 nan 8.230 nan 0.000 0.479 111 T N -1.586 113.006 114.554 0.064 0.000 2.896 111 T HA 0.680 5.031 4.350 0.001 0.000 0.297 111 T C -0.808 173.944 174.700 0.086 0.000 1.108 111 T CA -0.778 61.364 62.100 0.070 0.000 1.004 111 T CB 2.982 71.876 68.868 0.044 0.000 1.159 111 T HN 0.034 nan 8.240 nan 0.000 0.499 112 R N 0.668 121.221 120.500 0.089 0.000 2.510 112 R HA 0.573 4.914 4.340 0.001 0.000 0.287 112 R C -0.522 175.804 176.300 0.043 0.000 1.084 112 R CA -0.470 55.679 56.100 0.081 0.000 0.934 112 R CB 0.526 30.902 30.300 0.126 0.000 1.201 112 R HN 0.842 nan 8.270 nan 0.000 0.431 113 R N 3.527 124.039 120.500 0.019 0.000 3.418 113 R HA -0.191 4.149 4.340 0.001 0.000 0.274 113 R C 0.777 177.073 176.300 -0.006 0.000 1.108 113 R CA 0.837 56.931 56.100 -0.009 0.000 0.741 113 R CB -2.003 28.275 30.300 -0.037 0.000 1.223 113 R HN 1.293 nan 8.270 nan 0.000 0.434 114 G N -0.337 108.468 108.800 0.008 0.000 2.322 114 G HA2 -0.453 3.507 3.960 0.001 0.000 0.264 114 G HA3 -0.453 3.507 3.960 0.001 0.000 0.264 114 G C 0.179 175.091 174.900 0.021 0.000 0.992 114 G CA 1.136 46.242 45.100 0.010 0.000 0.624 114 G HN 0.576 nan 8.290 nan 0.000 0.543 115 Q N -0.086 119.729 119.800 0.025 0.000 2.193 115 Q HA 0.666 5.006 4.340 0.001 0.000 0.246 115 Q C 0.566 176.629 176.000 0.106 0.000 0.959 115 Q CA -1.075 54.756 55.803 0.048 0.000 0.904 115 Q CB 0.715 29.446 28.738 -0.012 0.000 1.238 115 Q HN 0.382 nan 8.270 nan 0.000 0.469 116 I N 1.834 122.499 120.570 0.159 0.000 2.618 116 I HA -0.042 4.128 4.170 0.001 0.000 0.284 116 I C 0.025 176.297 176.117 0.259 0.000 1.146 116 I CA -0.578 60.816 61.300 0.156 0.000 1.425 116 I CB 0.308 38.378 38.000 0.116 0.000 1.383 116 I HN 0.654 nan 8.210 nan 0.000 0.562 117 C N 6.640 126.036 119.300 0.159 0.000 2.611 117 C HA -0.114 4.346 4.460 0.001 0.000 0.416 117 C C 1.835 176.968 174.990 0.239 0.000 1.366 117 C CA -0.346 58.822 59.018 0.250 0.000 1.761 117 C CB -0.282 27.596 27.740 0.229 0.000 2.619 117 C HN 0.986 nan 8.230 nan 0.000 0.606 118 W N 3.041 124.464 121.300 0.205 0.000 2.290 118 W HA -0.277 4.383 4.660 0.001 0.000 0.318 118 W C 2.016 178.518 176.519 -0.028 0.000 1.248 118 W CA 2.350 59.687 57.345 -0.013 0.000 1.263 118 W CB -0.479 29.044 29.460 0.105 0.000 1.147 118 W HN 0.998 nan 8.180 nan 0.000 0.494 119 Y N 0.739 121.009 120.300 -0.050 0.000 2.497 119 Y HA -0.054 4.496 4.550 0.001 0.000 0.292 119 Y C 2.160 177.947 175.900 -0.189 0.000 1.137 119 Y CA 1.329 59.315 58.100 -0.190 0.000 1.285 119 Y CB -1.286 37.158 38.460 -0.028 0.000 0.991 119 Y HN -0.031 nan 8.280 nan 0.000 0.556 120 Q N 1.212 120.523 119.800 -0.816 0.000 2.424 120 Q HA 0.055 4.395 4.340 0.001 0.000 0.204 120 Q C 0.211 175.976 176.000 -0.392 0.000 0.933 120 Q CA 0.376 55.761 55.803 -0.697 0.000 0.929 120 Q CB 0.119 28.493 28.738 -0.606 0.000 1.037 120 Q HN 0.520 nan 8.270 nan 0.000 0.511 121 K N 2.127 122.288 120.400 -0.399 0.000 2.436 121 K HA 0.075 4.396 4.320 0.001 0.000 0.275 121 K C -2.347 174.063 176.600 -0.316 0.000 0.999 121 K CA -1.349 54.726 56.287 -0.353 0.000 0.980 121 K CB 0.028 32.225 32.500 -0.506 0.000 0.919 121 K HN -0.085 nan 8.250 nan 0.000 0.484 122 P HA -0.078 nan 4.420 nan 0.000 0.261 122 P C 0.499 177.683 177.300 -0.193 0.000 1.183 122 P CA 0.859 63.857 63.100 -0.170 0.000 0.761 122 P CB 0.419 32.050 31.700 -0.115 0.000 0.785 123 G N 1.298 109.997 108.800 -0.168 0.000 2.176 123 G HA2 -0.270 3.691 3.960 0.001 0.000 0.253 123 G HA3 -0.270 3.691 3.960 0.001 0.000 0.253 123 G C 0.688 175.461 174.900 -0.213 0.000 0.979 123 G CA 0.267 45.273 45.100 -0.157 0.000 0.641 123 G HN 0.406 nan 8.290 nan 0.000 0.530 124 V N 0.277 119.999 119.914 -0.319 0.000 2.635 124 V HA 0.600 4.720 4.120 0.001 0.000 0.233 124 V C 2.608 178.570 176.094 -0.221 0.000 1.097 124 V CA 1.989 64.052 62.300 -0.395 0.000 1.134 124 V CB -0.868 30.448 31.823 -0.846 0.000 0.841 124 V HN 1.986 nan 8.190 nan 0.000 0.496 125 G N 0.617 109.303 108.800 -0.190 0.000 2.582 125 G HA2 -0.322 3.638 3.960 0.001 0.000 0.288 125 G HA3 -0.322 3.638 3.960 0.001 0.000 0.288 125 G C 0.674 175.599 174.900 0.042 0.000 1.247 125 G CA 0.597 45.678 45.100 -0.031 0.000 0.972 125 G HN 0.397 nan 8.290 nan 0.000 0.557 126 L N 1.101 122.353 121.223 0.048 0.000 2.456 126 L HA 0.014 4.355 4.340 0.001 0.000 0.224 126 L C 2.263 179.163 176.870 0.050 0.000 1.148 126 L CA 1.150 56.020 54.840 0.051 0.000 0.825 126 L CB -0.524 41.556 42.059 0.035 0.000 0.937 126 L HN 0.430 nan 8.230 nan 0.000 0.450 127 D N 0.908 121.328 120.400 0.033 0.000 2.265 127 D HA -0.178 4.463 4.640 0.001 0.000 0.208 127 D C 2.196 178.569 176.300 0.121 0.000 0.977 127 D CA 1.240 55.274 54.000 0.056 0.000 0.871 127 D CB 0.097 40.913 40.800 0.028 0.000 0.925 127 D HN 0.317 nan 8.370 nan 0.000 0.485 128 A N 0.342 123.242 122.820 0.133 0.000 2.070 128 A HA -0.145 4.176 4.320 0.001 0.000 0.220 128 A C 2.252 179.982 177.584 0.243 0.000 1.159 128 A CA 0.621 52.829 52.037 0.285 0.000 0.656 128 A CB -0.602 18.580 19.000 0.303 0.000 0.800 128 A HN 0.240 nan 8.150 nan 0.000 0.453 129 I N -0.320 120.342 120.570 0.152 0.000 2.179 129 I HA -0.282 3.889 4.170 0.001 0.000 0.242 129 I C 2.438 178.647 176.117 0.154 0.000 1.088 129 I CA 1.822 63.202 61.300 0.133 0.000 1.357 129 I CB -0.379 37.672 38.000 0.085 0.000 1.051 129 I HN 0.463 nan 8.210 nan 0.000 0.409 130 N N 0.846 119.628 118.700 0.137 0.000 2.188 130 N HA -0.195 4.546 4.740 0.001 0.000 0.184 130 N C 1.456 177.055 175.510 0.149 0.000 1.018 130 N CA 1.437 54.561 53.050 0.125 0.000 0.858 130 N CB -0.034 38.511 38.487 0.097 0.000 0.989 130 N HN 0.172 nan 8.380 nan 0.000 0.426 131 D N 0.315 120.836 120.400 0.202 0.000 2.116 131 D HA -0.186 4.455 4.640 0.001 0.000 0.193 131 D C 1.831 178.242 176.300 0.184 0.000 0.998 131 D CA 1.528 55.658 54.000 0.218 0.000 0.836 131 D CB -0.745 40.298 40.800 0.405 0.000 0.951 131 D HN 0.439 nan 8.370 nan 0.000 0.449 132 A N 1.365 124.330 122.820 0.242 0.000 1.883 132 A HA -0.238 4.082 4.320 0.001 0.000 0.217 132 A C 2.010 179.805 177.584 0.350 0.000 1.186 132 A CA 1.712 53.944 52.037 0.326 0.000 0.624 132 A CB -0.565 18.631 19.000 0.327 0.000 0.822 132 A HN 0.140 nan 8.150 nan 0.000 0.444 133 N N 0.084 118.925 118.700 0.235 0.000 2.166 133 N HA -0.093 4.648 4.740 0.001 0.000 0.186 133 N C 1.659 177.160 175.510 -0.015 0.000 1.019 133 N CA 1.277 54.379 53.050 0.087 0.000 0.856 133 N CB -0.523 38.020 38.487 0.094 0.000 0.993 133 N HN 0.522 nan 8.380 nan 0.000 0.426 134 L N 0.694 121.937 121.223 0.033 0.000 2.083 134 L HA -0.120 4.221 4.340 0.001 0.000 0.209 134 L C 2.216 179.072 176.870 -0.023 0.000 1.083 134 L CA 0.749 55.593 54.840 0.006 0.000 0.752 134 L CB -0.408 41.667 42.059 0.027 0.000 0.899 134 L HN 0.132 nan 8.230 nan 0.000 0.433 135 L N -0.386 120.837 121.223 0.000 0.000 2.042 135 L HA -0.260 4.081 4.340 0.001 0.000 0.210 135 L C 2.633 179.434 176.870 -0.115 0.000 1.076 135 L CA 1.518 56.352 54.840 -0.009 0.000 0.749 135 L CB -0.500 41.610 42.059 0.085 0.000 0.893 135 L HN 0.362 nan 8.230 nan 0.000 0.432 136 E N 0.403 120.429 120.200 -0.291 0.000 2.051 136 E HA -0.243 4.108 4.350 0.001 0.000 0.192 136 E C 2.218 178.714 176.600 -0.173 0.000 0.991 136 E CA 1.194 57.300 56.400 -0.490 0.000 0.799 136 E CB -0.027 29.056 29.700 -1.028 0.000 0.748 136 E HN 0.441 nan 8.360 nan 0.000 0.449 137 A N 0.512 123.282 122.820 -0.084 0.000 1.972 137 A HA -0.178 4.142 4.320 0.001 0.000 0.219 137 A C 2.435 180.023 177.584 0.006 0.000 1.169 137 A CA 1.291 53.353 52.037 0.041 0.000 0.635 137 A CB -0.922 18.083 19.000 0.007 0.000 0.810 137 A HN 0.538 nan 8.150 nan 0.000 0.446 138 C N -0.748 118.514 119.300 -0.063 0.000 2.411 138 C HA -0.104 4.356 4.460 0.001 0.000 0.279 138 C C 2.511 177.413 174.990 -0.147 0.000 1.288 138 C CA 0.915 59.885 59.018 -0.079 0.000 1.764 138 C CB -1.451 26.245 27.740 -0.073 0.000 1.974 138 C HN 0.651 nan 8.230 nan 0.000 0.498 139 I N -0.339 120.058 120.570 -0.287 0.000 2.151 139 I HA -0.285 3.886 4.170 0.001 0.000 0.243 139 I C 2.113 177.874 176.117 -0.594 0.000 1.080 139 I CA 2.049 63.009 61.300 -0.567 0.000 1.339 139 I CB -0.455 36.950 38.000 -0.992 0.000 1.039 139 I HN 0.337 nan 8.210 nan 0.000 0.409 140 Y N 0.070 120.286 120.300 -0.142 0.000 2.420 140 Y HA -0.003 4.548 4.550 0.001 0.000 0.292 140 Y C 2.570 178.461 175.900 -0.016 0.000 1.119 140 Y CA 0.512 58.561 58.100 -0.086 0.000 1.229 140 Y CB -0.431 37.985 38.460 -0.072 0.000 1.026 140 Y HN -0.017 nan 8.280 nan 0.000 0.554 141 R N 0.047 120.586 120.500 0.065 0.000 2.066 141 R HA -0.118 4.222 4.340 0.001 0.000 0.232 141 R C 2.047 178.381 176.300 0.057 0.000 1.131 141 R CA 1.499 57.629 56.100 0.050 0.000 0.955 141 R CB -0.597 29.710 30.300 0.012 0.000 0.851 141 R HN 0.339 nan 8.270 nan 0.000 0.432 142 L N 0.652 121.897 121.223 0.037 0.000 2.017 142 L HA -0.203 4.138 4.340 0.001 0.000 0.208 142 L C 2.453 179.444 176.870 0.202 0.000 1.073 142 L CA 1.262 56.184 54.840 0.137 0.000 0.745 142 L CB -0.553 41.536 42.059 0.050 0.000 0.894 142 L HN 0.213 nan 8.230 nan 0.000 0.432 143 L N -0.129 121.156 121.223 0.103 0.000 2.079 143 L HA -0.226 4.115 4.340 0.001 0.000 0.210 143 L C 2.831 179.919 176.870 0.365 0.000 1.081 143 L CA 1.266 56.237 54.840 0.218 0.000 0.752 143 L CB -0.560 41.586 42.059 0.144 0.000 0.896 143 L HN 0.303 nan 8.230 nan 0.000 0.433 144 K N 0.777 121.356 120.400 0.299 0.000 2.103 144 K HA -0.113 4.207 4.320 0.001 0.000 0.204 144 K C 2.089 178.682 176.600 -0.012 0.000 1.052 144 K CA 1.144 57.532 56.287 0.169 0.000 0.945 144 K CB -0.064 32.544 32.500 0.179 0.000 0.722 144 K HN 0.291 nan 8.250 nan 0.000 0.443 145 L N -0.321 120.908 121.223 0.011 0.000 2.093 145 L HA -0.171 4.169 4.340 0.001 0.000 0.208 145 L C 1.730 178.456 176.870 -0.240 0.000 1.085 145 L CA 1.369 56.124 54.840 -0.141 0.000 0.755 145 L CB -0.231 41.718 42.059 -0.184 0.000 0.904 145 L HN 0.173 nan 8.230 nan 0.000 0.435 146 Y N -3.252 117.040 120.300 -0.013 0.000 2.462 146 Y HA 0.075 4.625 4.550 0.001 0.000 0.253 146 Y C 1.849 177.742 175.900 -0.010 0.000 1.095 146 Y CA -0.063 58.036 58.100 -0.001 0.000 1.283 146 Y CB 0.431 38.915 38.460 0.041 0.000 1.138 146 Y HN 0.076 nan 8.280 nan 0.000 0.522 147 C N -1.077 118.291 119.300 0.112 0.000 3.642 147 C HA 0.259 4.720 4.460 0.001 0.000 0.305 147 C C 2.326 177.118 174.990 -0.330 0.000 1.492 147 C CA -0.573 58.478 59.018 0.054 0.000 1.809 147 C CB -0.249 27.693 27.740 0.337 0.000 2.639 147 C HN 0.333 nan 8.230 nan 0.000 0.672 148 R N 2.708 122.850 120.500 -0.598 0.000 2.133 148 R HA -0.136 4.204 4.340 0.001 0.000 0.247 148 R C 1.750 177.639 176.300 -0.685 0.000 1.151 148 R CA 1.944 57.382 56.100 -1.103 0.000 0.971 148 R CB -0.308 29.649 30.300 -0.571 0.000 0.866 148 R HN 0.560 nan 8.270 nan 0.000 0.447 149 E N 0.151 120.131 120.200 -0.367 0.000 2.385 149 E HA -0.016 4.334 4.350 0.001 0.000 0.194 149 E C 0.006 176.482 176.600 -0.206 0.000 1.013 149 E CA 0.058 56.322 56.400 -0.226 0.000 0.866 149 E CB 0.114 29.722 29.700 -0.153 0.000 0.832 149 E HN 0.377 nan 8.360 nan 0.000 0.500 150 Q N 1.502 121.133 119.800 -0.281 0.000 2.373 150 Q HA 0.057 4.397 4.340 0.001 0.000 0.255 150 Q C -1.494 174.290 176.000 -0.360 0.000 0.980 150 Q CA -1.426 54.118 55.803 -0.431 0.000 0.882 150 Q CB 0.406 28.612 28.738 -0.886 0.000 1.249 150 Q HN 0.010 nan 8.270 nan 0.000 0.438 151 P HA -0.106 nan 4.420 nan 0.000 0.229 151 P C 0.516 177.815 177.300 -0.001 0.000 1.160 151 P CA 1.195 64.245 63.100 -0.084 0.000 0.777 151 P CB 0.004 31.709 31.700 0.009 0.000 0.814 152 Y N -4.165 116.226 120.300 0.151 0.000 2.457 152 Y HA 0.221 4.771 4.550 0.001 0.000 0.263 152 Y C 2.186 178.155 175.900 0.115 0.000 1.164 152 Y CA -1.580 56.595 58.100 0.125 0.000 1.274 152 Y CB -1.698 36.876 38.460 0.189 0.000 1.097 152 Y HN -0.232 nan 8.280 nan 0.000 0.523 153 Y N 1.938 122.224 120.300 -0.023 0.000 2.014 153 Y HA -0.340 4.210 4.550 0.001 0.000 0.272 153 Y C 2.299 178.247 175.900 0.080 0.000 1.164 153 Y CA 2.144 60.271 58.100 0.045 0.000 1.114 153 Y CB -0.850 37.584 38.460 -0.043 0.000 0.961 153 Y HN 0.317 nan 8.280 nan 0.000 0.489 154 L N 1.263 122.427 121.223 -0.099 0.000 2.042 154 L HA -0.246 4.094 4.340 0.001 0.000 0.210 154 L C 1.975 178.754 176.870 -0.152 0.000 1.076 154 L CA 2.162 56.886 54.840 -0.194 0.000 0.749 154 L CB -1.267 40.752 42.059 -0.067 0.000 0.893 154 L HN 0.261 nan 8.230 nan 0.000 0.432 155 N N -0.075 118.534 118.700 -0.152 0.000 2.061 155 N HA -0.216 4.524 4.740 0.001 0.000 0.193 155 N C 1.915 177.243 175.510 -0.304 0.000 1.030 155 N CA 2.059 54.872 53.050 -0.395 0.000 0.856 155 N CB -0.440 37.579 38.487 -0.779 0.000 1.023 155 N HN 0.430 nan 8.380 nan 0.000 0.424 156 L N 0.620 121.809 121.223 -0.056 0.000 2.056 156 L HA -0.064 4.276 4.340 0.001 0.000 0.207 156 L C 2.244 179.299 176.870 0.309 0.000 1.078 156 L CA 0.676 55.632 54.840 0.193 0.000 0.749 156 L CB -0.379 41.879 42.059 0.332 0.000 0.901 156 L HN 0.112 nan 8.230 nan 0.000 0.433 157 I N -0.047 120.592 120.570 0.116 0.000 2.118 157 I HA -0.328 3.842 4.170 0.001 0.000 0.241 157 I C 2.501 178.757 176.117 0.232 0.000 1.070 157 I CA 1.574 62.986 61.300 0.186 0.000 1.327 157 I CB -0.334 37.618 38.000 -0.079 0.000 1.034 157 I HN 0.309 nan 8.210 nan 0.000 0.405 158 E N 0.368 120.620 120.200 0.087 0.000 2.110 158 E HA -0.251 4.099 4.350 0.001 0.000 0.193 158 E C 2.124 178.829 176.600 0.176 0.000 0.988 158 E CA 1.098 57.551 56.400 0.089 0.000 0.804 158 E CB -0.148 29.559 29.700 0.012 0.000 0.745 158 E HN 0.306 nan 8.360 nan 0.000 0.458 159 L N 0.181 121.511 121.223 0.179 0.000 2.017 159 L HA -0.145 4.195 4.340 0.001 0.000 0.208 159 L C 1.963 178.973 176.870 0.233 0.000 1.073 159 L CA 1.627 56.605 54.840 0.232 0.000 0.745 159 L CB -0.449 41.718 42.059 0.178 0.000 0.894 159 L HN 0.004 nan 8.230 nan 0.000 0.432 160 F N -0.679 119.425 119.950 0.257 0.000 2.134 160 F HA -0.207 4.320 4.527 0.001 0.000 0.299 160 F C 2.247 178.256 175.800 0.348 0.000 1.097 160 F CA 1.669 59.837 58.000 0.281 0.000 1.264 160 F CB -0.513 38.591 39.000 0.174 0.000 1.001 160 F HN 0.017 nan 8.300 nan 0.000 0.479 161 L N -0.537 120.983 121.223 0.495 0.000 2.017 161 L HA -0.266 4.075 4.340 0.001 0.000 0.208 161 L C 2.564 179.608 176.870 0.290 0.000 1.073 161 L CA 1.585 56.627 54.840 0.337 0.000 0.745 161 L CB -0.792 41.366 42.059 0.165 0.000 0.894 161 L HN 0.198 nan 8.230 nan 0.000 0.432 162 Q N -0.254 119.697 119.800 0.252 0.000 2.124 162 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 162 Q C 2.281 178.365 176.000 0.139 0.000 0.977 162 Q CA 1.928 57.849 55.803 0.197 0.000 0.850 162 Q CB 0.088 28.937 28.738 0.185 0.000 0.901 162 Q HN 0.462 nan 8.270 nan 0.000 0.429 163 S N 0.158 116.039 115.700 0.301 0.000 2.399 163 S HA -0.108 4.362 4.470 0.001 0.000 0.231 163 S C 2.030 176.862 174.600 0.387 0.000 1.022 163 S CA 1.150 59.580 58.200 0.382 0.000 0.983 163 S CB -0.111 63.407 63.200 0.530 0.000 0.803 163 S HN 0.327 nan 8.310 nan 0.000 0.480 164 S N 0.615 116.583 115.700 0.447 0.000 2.345 164 S HA -0.100 4.371 4.470 0.001 0.000 0.220 164 S C 1.661 176.465 174.600 0.339 0.000 1.031 164 S CA 1.230 59.751 58.200 0.534 0.000 0.996 164 S CB -0.528 62.976 63.200 0.507 0.000 0.882 164 S HN 0.650 nan 8.310 nan 0.000 0.445 165 Y N 2.145 122.546 120.300 0.167 0.000 2.165 165 Y HA -0.206 4.345 4.550 0.001 0.000 0.286 165 Y C 2.376 178.298 175.900 0.038 0.000 1.155 165 Y CA 1.768 59.920 58.100 0.086 0.000 1.164 165 Y CB -0.558 37.932 38.460 0.050 0.000 0.978 165 Y HN 0.253 nan 8.280 nan 0.000 0.513 166 Q N -0.943 118.765 119.800 -0.153 0.000 2.083 166 Q HA -0.135 4.206 4.340 0.001 0.000 0.198 166 Q C 2.145 178.086 176.000 -0.097 0.000 0.969 166 Q CA 2.139 57.829 55.803 -0.187 0.000 0.838 166 Q CB -0.138 28.376 28.738 -0.374 0.000 0.900 166 Q HN 0.440 nan 8.270 nan 0.000 0.436 167 T N 0.737 115.229 114.554 -0.104 0.000 2.759 167 T HA -0.172 4.179 4.350 0.001 0.000 0.269 167 T C 1.364 175.887 174.700 -0.295 0.000 1.042 167 T CA 1.464 63.411 62.100 -0.256 0.000 1.140 167 T CB -0.133 68.298 68.868 -0.727 0.000 0.864 167 T HN 0.322 nan 8.240 nan 0.000 0.455 168 E N 0.220 120.281 120.200 -0.231 0.000 2.107 168 E HA -0.020 4.331 4.350 0.001 0.000 0.191 168 E C 2.155 178.620 176.600 -0.224 0.000 0.982 168 E CA 0.488 56.779 56.400 -0.183 0.000 0.809 168 E CB -0.055 29.616 29.700 -0.048 0.000 0.756 168 E HN 0.281 nan 8.360 nan 0.000 0.459 169 I N 0.849 121.207 120.570 -0.353 0.000 2.163 169 I HA -0.176 3.995 4.170 0.001 0.000 0.243 169 I C 2.457 178.405 176.117 -0.282 0.000 1.085 169 I CA 1.573 62.639 61.300 -0.389 0.000 1.347 169 I CB -1.552 36.081 38.000 -0.612 0.000 1.044 169 I HN 0.166 nan 8.210 nan 0.000 0.408 170 G N -0.029 108.662 108.800 -0.181 0.000 2.442 170 G HA2 -0.330 3.630 3.960 0.001 0.000 0.219 170 G HA3 -0.330 3.630 3.960 0.001 0.000 0.219 170 G C 1.579 176.419 174.900 -0.099 0.000 1.141 170 G CA 0.979 46.033 45.100 -0.076 0.000 0.763 170 G HN 0.394 nan 8.290 nan 0.000 0.554 171 Q N 0.372 120.091 119.800 -0.135 0.000 2.119 171 Q HA -0.026 4.315 4.340 0.001 0.000 0.201 171 Q C 2.516 178.463 176.000 -0.088 0.000 0.972 171 Q CA 2.044 57.777 55.803 -0.116 0.000 0.847 171 Q CB -0.694 27.953 28.738 -0.150 0.000 0.903 171 Q HN 0.368 nan 8.270 nan 0.000 0.433 172 T N 1.028 115.521 114.554 -0.102 0.000 2.643 172 T HA -0.157 4.194 4.350 0.001 0.000 0.264 172 T C 1.586 176.246 174.700 -0.067 0.000 1.045 172 T CA 1.314 63.365 62.100 -0.081 0.000 1.155 172 T CB -0.510 68.298 68.868 -0.100 0.000 0.863 172 T HN 0.233 nan 8.240 nan 0.000 0.420 173 L N 1.555 122.723 121.223 -0.091 0.000 2.013 173 L HA -0.157 4.183 4.340 0.001 0.000 0.212 173 L C 2.169 179.028 176.870 -0.017 0.000 1.073 173 L CA 1.959 56.760 54.840 -0.064 0.000 0.753 173 L CB -0.778 41.226 42.059 -0.092 0.000 0.890 173 L HN 0.186 nan 8.230 nan 0.000 0.432 174 D N -1.206 119.182 120.400 -0.021 0.000 2.117 174 D HA -0.195 4.446 4.640 0.001 0.000 0.197 174 D C 2.242 178.557 176.300 0.025 0.000 0.987 174 D CA 1.349 55.353 54.000 0.007 0.000 0.829 174 D CB -0.073 40.718 40.800 -0.013 0.000 0.961 174 D HN 0.381 nan 8.370 nan 0.000 0.460 175 L N -0.277 120.946 121.223 0.001 0.000 2.109 175 L HA -0.064 4.276 4.340 0.001 0.000 0.207 175 L C 2.497 179.379 176.870 0.020 0.000 1.086 175 L CA 0.420 55.264 54.840 0.007 0.000 0.760 175 L CB -0.224 41.827 42.059 -0.013 0.000 0.910 175 L HN 0.128 nan 8.230 nan 0.000 0.437 176 L N -0.909 120.322 121.223 0.013 0.000 2.131 176 L HA -0.195 4.146 4.340 0.001 0.000 0.210 176 L C 2.429 179.328 176.870 0.048 0.000 1.092 176 L CA 1.302 56.153 54.840 0.019 0.000 0.759 176 L CB -0.620 41.442 42.059 0.006 0.000 0.903 176 L HN 0.258 nan 8.230 nan 0.000 0.435 177 T N -0.990 113.614 114.554 0.083 0.000 2.937 177 T HA 0.117 4.467 4.350 0.001 0.000 0.260 177 T C 1.001 175.849 174.700 0.246 0.000 1.051 177 T CA 0.980 63.176 62.100 0.161 0.000 1.141 177 T CB 0.084 69.069 68.868 0.195 0.000 0.879 177 T HN 0.307 nan 8.240 nan 0.000 0.459 178 A N 2.285 125.230 122.820 0.208 0.000 3.218 178 A HA 0.547 4.868 4.320 0.001 0.000 0.321 178 A C -2.760 174.891 177.584 0.112 0.000 1.012 178 A CA -1.423 50.756 52.037 0.237 0.000 0.948 178 A CB 0.115 19.268 19.000 0.254 0.000 1.050 178 A HN 0.124 nan 8.150 nan 0.000 0.492 179 P HA 0.099 nan 4.420 nan 0.000 0.258 179 P C -0.330 176.986 177.300 0.027 0.000 1.214 179 P CA 0.449 63.569 63.100 0.033 0.000 0.872 179 P CB -0.011 31.699 31.700 0.017 0.000 0.890 180 Q N 2.655 122.469 119.800 0.023 0.000 2.282 180 Q HA 0.303 4.643 4.340 0.001 0.000 0.276 180 Q C 1.362 177.365 176.000 0.005 0.000 1.198 180 Q CA 1.252 57.063 55.803 0.012 0.000 0.943 180 Q CB -0.540 28.202 28.738 0.006 0.000 1.275 180 Q HN 0.764 nan 8.270 nan 0.000 0.424 181 G N 2.693 111.494 108.800 0.002 0.000 2.164 181 G HA2 -0.155 3.806 3.960 0.001 0.000 0.154 181 G HA3 -0.155 3.806 3.960 0.001 0.000 0.154 181 G C -0.503 174.396 174.900 -0.002 0.000 1.014 181 G CA -0.795 44.304 45.100 -0.001 0.000 0.683 181 G HN 0.530 nan 8.290 nan 0.000 0.500 182 N N 0.094 118.794 118.700 -0.001 0.000 2.599 182 N HA 0.336 5.077 4.740 0.001 0.000 0.283 182 N C -0.519 174.982 175.510 -0.016 0.000 1.160 182 N CA -0.275 52.769 53.050 -0.009 0.000 0.869 182 N CB 2.091 40.572 38.487 -0.011 0.000 1.448 182 N HN 0.077 nan 8.380 nan 0.000 0.535 183 V N 1.489 121.392 119.914 -0.019 0.000 2.174 183 V HA 0.148 4.269 4.120 0.001 0.000 0.259 183 V C 0.072 176.118 176.094 -0.080 0.000 1.261 183 V CA -0.396 61.892 62.300 -0.021 0.000 1.137 183 V CB 0.160 31.996 31.823 0.022 0.000 1.290 183 V HN 0.417 nan 8.190 nan 0.000 0.486 184 D N 3.657 123.955 120.400 -0.170 0.000 2.485 184 D HA 0.223 4.863 4.640 0.001 0.000 0.229 184 D C 0.880 176.930 176.300 -0.416 0.000 1.101 184 D CA -0.524 53.353 54.000 -0.205 0.000 0.906 184 D CB 1.355 42.065 40.800 -0.150 0.000 1.019 184 D HN 0.133 nan 8.370 nan 0.000 0.516 185 L N 3.494 124.503 121.223 -0.356 0.000 2.633 185 L HA -0.035 4.306 4.340 0.001 0.000 0.235 185 L C 1.968 178.632 176.870 -0.342 0.000 1.163 185 L CA 0.486 55.040 54.840 -0.476 0.000 0.859 185 L CB -0.752 41.114 42.059 -0.323 0.000 0.973 185 L HN 0.345 nan 8.230 nan 0.000 0.451 186 V N 0.338 120.122 119.914 -0.217 0.000 2.871 186 V HA -0.147 3.973 4.120 0.001 0.000 0.256 186 V C 2.161 178.220 176.094 -0.059 0.000 1.082 186 V CA 0.979 63.238 62.300 -0.069 0.000 1.105 186 V CB -0.505 31.312 31.823 -0.009 0.000 0.713 186 V HN 0.567 nan 8.190 nan 0.000 0.473 187 R N -1.170 119.246 120.500 -0.140 0.000 2.334 187 R HA 0.159 4.499 4.340 0.001 0.000 0.220 187 R C 0.254 176.665 176.300 0.185 0.000 0.917 187 R CA -0.021 56.073 56.100 -0.010 0.000 1.073 187 R CB -0.195 30.094 30.300 -0.019 0.000 1.056 187 R HN 0.278 nan 8.270 nan 0.000 0.506 188 F N 3.186 123.150 119.950 0.023 0.000 2.752 188 F HA 0.160 4.688 4.527 0.001 0.000 0.332 188 F C 0.799 176.601 175.800 0.005 0.000 1.188 188 F CA -1.298 56.716 58.000 0.023 0.000 1.296 188 F CB -0.579 38.416 39.000 -0.009 0.000 1.526 188 F HN -0.002 nan 8.300 nan 0.000 0.576 189 T N -3.672 111.005 114.554 0.204 0.000 2.849 189 T HA 0.128 4.478 4.350 0.001 0.000 0.284 189 T C 1.366 176.138 174.700 0.120 0.000 1.004 189 T CA -0.499 61.673 62.100 0.119 0.000 1.021 189 T CB 1.572 70.500 68.868 0.100 0.000 1.013 189 T HN 0.483 nan 8.240 nan 0.000 0.527 190 E N 0.386 120.630 120.200 0.072 0.000 2.106 190 E HA -0.152 4.199 4.350 0.001 0.000 0.192 190 E C 2.065 178.774 176.600 0.182 0.000 0.984 190 E CA 0.997 57.455 56.400 0.097 0.000 0.806 190 E CB -0.054 29.672 29.700 0.042 0.000 0.750 190 E HN 0.766 nan 8.360 nan 0.000 0.458 191 K N 0.302 120.784 120.400 0.136 0.000 2.097 191 K HA -0.192 4.129 4.320 0.001 0.000 0.205 191 K C 2.293 178.976 176.600 0.139 0.000 1.050 191 K CA 1.269 57.634 56.287 0.130 0.000 0.938 191 K CB -0.009 32.550 32.500 0.097 0.000 0.718 191 K HN -0.087 nan 8.250 nan 0.000 0.442 192 R N -0.141 120.446 120.500 0.144 0.000 2.090 192 R HA -0.150 4.191 4.340 0.001 0.000 0.228 192 R C 2.040 178.427 176.300 0.145 0.000 1.110 192 R CA 1.444 57.626 56.100 0.135 0.000 0.973 192 R CB -0.978 29.410 30.300 0.147 0.000 0.869 192 R HN 0.326 nan 8.270 nan 0.000 0.440 193 Y N 1.211 121.552 120.300 0.068 0.000 2.097 193 Y HA -0.176 4.375 4.550 0.001 0.000 0.282 193 Y C 1.495 177.446 175.900 0.085 0.000 1.152 193 Y CA 2.224 60.358 58.100 0.056 0.000 1.136 193 Y CB -0.012 38.473 38.460 0.042 0.000 0.975 193 Y HN 0.054 nan 8.280 nan 0.000 0.498 194 K N -0.927 119.555 120.400 0.137 0.000 2.217 194 K HA -0.103 4.217 4.320 0.001 0.000 0.202 194 K C 2.467 179.087 176.600 0.034 0.000 1.051 194 K CA 1.068 57.397 56.287 0.070 0.000 0.952 194 K CB -0.194 32.414 32.500 0.180 0.000 0.736 194 K HN 0.160 nan 8.250 nan 0.000 0.453 195 S N 1.012 116.759 115.700 0.078 0.000 2.387 195 S HA 0.001 4.471 4.470 0.001 0.000 0.226 195 S C 1.839 176.529 174.600 0.151 0.000 1.026 195 S CA 0.730 59.018 58.200 0.148 0.000 0.972 195 S CB -0.050 63.230 63.200 0.135 0.000 0.814 195 S HN 0.171 nan 8.310 nan 0.000 0.477 196 I N 0.726 121.307 120.570 0.018 0.000 2.286 196 I HA -0.097 4.074 4.170 0.001 0.000 0.245 196 I C 2.104 178.194 176.117 -0.045 0.000 1.104 196 I CA 0.755 62.045 61.300 -0.016 0.000 1.397 196 I CB -0.301 37.654 38.000 -0.074 0.000 1.072 196 I HN 0.156 nan 8.210 nan 0.000 0.417 197 V N 1.135 120.944 119.914 -0.174 0.000 2.427 197 V HA -0.285 3.836 4.120 0.001 0.000 0.248 197 V C 2.513 178.608 176.094 0.001 0.000 1.051 197 V CA 1.823 64.042 62.300 -0.135 0.000 1.048 197 V CB -0.669 30.996 31.823 -0.264 0.000 0.666 197 V HN 0.420 nan 8.190 nan 0.000 0.456 198 K N -0.845 119.561 120.400 0.009 0.000 2.025 198 K HA -0.173 4.147 4.320 0.001 0.000 0.207 198 K C 2.208 178.788 176.600 -0.034 0.000 1.049 198 K CA 1.793 58.068 56.287 -0.019 0.000 0.933 198 K CB -0.260 32.187 32.500 -0.089 0.000 0.714 198 K HN 0.463 nan 8.250 nan 0.000 0.438 199 Y N 0.740 121.055 120.300 0.026 0.000 2.206 199 Y HA -0.060 4.491 4.550 0.001 0.000 0.292 199 Y C 2.432 178.336 175.900 0.007 0.000 1.123 199 Y CA 1.475 59.572 58.100 -0.006 0.000 1.142 199 Y CB 0.041 38.451 38.460 -0.083 0.000 1.006 199 Y HN 0.028 nan 8.280 nan 0.000 0.518 200 K N -1.026 119.459 120.400 0.143 0.000 2.228 200 K HA -0.055 4.265 4.320 0.001 0.000 0.202 200 K C 1.027 177.725 176.600 0.164 0.000 1.051 200 K CA 1.704 58.024 56.287 0.055 0.000 0.960 200 K CB 0.136 32.636 32.500 0.001 0.000 0.743 200 K HN 0.231 nan 8.250 nan 0.000 0.458 201 T N -0.922 113.749 114.554 0.195 0.000 3.174 201 T HA 0.209 4.560 4.350 0.001 0.000 0.252 201 T C 1.601 176.379 174.700 0.130 0.000 0.984 201 T CA 0.324 62.558 62.100 0.222 0.000 1.113 201 T CB 0.179 69.166 68.868 0.197 0.000 1.088 201 T HN 0.209 nan 8.240 nan 0.000 0.442 202 A N 0.841 123.764 122.820 0.172 0.000 1.929 202 A HA 0.158 4.479 4.320 0.001 0.000 0.216 202 A C 1.919 179.625 177.584 0.205 0.000 1.176 202 A CA 1.012 53.173 52.037 0.205 0.000 0.628 202 A CB -0.881 18.195 19.000 0.127 0.000 0.816 202 A HN 0.420 nan 8.150 nan 0.000 0.444 203 F N 0.014 120.019 119.950 0.090 0.000 2.075 203 F HA -0.243 4.285 4.527 0.001 0.000 0.297 203 F C 2.288 178.211 175.800 0.205 0.000 1.113 203 F CA 2.264 60.350 58.000 0.144 0.000 1.218 203 F CB -0.392 38.664 39.000 0.092 0.000 0.984 203 F HN 0.481 nan 8.300 nan 0.000 0.472 204 Y N -1.447 119.077 120.300 0.373 0.000 2.475 204 Y HA 0.144 4.695 4.550 0.001 0.000 0.289 204 Y C 2.012 177.941 175.900 0.047 0.000 1.121 204 Y CA 1.002 59.263 58.100 0.269 0.000 1.257 204 Y CB -1.017 37.670 38.460 0.379 0.000 1.026 204 Y HN -0.066 nan 8.280 nan 0.000 0.555 205 S N -0.296 114.937 115.700 -0.778 0.000 2.425 205 S HA 0.112 4.582 4.470 0.001 0.000 0.225 205 S C 1.018 175.016 174.600 -1.004 0.000 1.024 205 S CA 1.094 58.651 58.200 -1.072 0.000 0.951 205 S CB -0.228 62.293 63.200 -1.130 0.000 0.796 205 S HN 0.518 nan 8.310 nan 0.000 0.498 206 F N -1.745 118.033 119.950 -0.286 0.000 2.531 206 F HA 0.315 4.843 4.527 0.001 0.000 0.273 206 F C 1.808 177.514 175.800 -0.157 0.000 0.960 206 F CA -0.386 57.492 58.000 -0.203 0.000 1.207 206 F CB -0.509 38.401 39.000 -0.151 0.000 1.012 206 F HN 0.059 nan 8.300 nan 0.000 0.738 207 Y N 1.366 121.593 120.300 -0.122 0.000 2.114 207 Y HA -0.208 4.343 4.550 0.001 0.000 0.284 207 Y C 2.325 178.064 175.900 -0.268 0.000 1.143 207 Y CA 1.636 59.575 58.100 -0.268 0.000 1.135 207 Y CB -0.698 37.403 38.460 -0.600 0.000 0.980 207 Y HN 0.065 nan 8.280 nan 0.000 0.499 208 L N 1.160 122.154 121.223 -0.381 0.000 2.013 208 L HA -0.111 4.229 4.340 0.001 0.000 0.212 208 L C -0.919 175.746 176.870 -0.342 0.000 1.073 208 L CA 2.213 56.843 54.840 -0.351 0.000 0.753 208 L CB -1.891 40.097 42.059 -0.118 0.000 0.890 208 L HN 0.090 nan 8.230 nan 0.000 0.432 209 P HA -0.153 nan 4.420 nan 0.000 0.215 209 P C 2.032 179.202 177.300 -0.217 0.000 1.157 209 P CA 1.504 64.478 63.100 -0.211 0.000 0.868 209 P CB -0.106 31.460 31.700 -0.223 0.000 0.788 210 I N -0.545 119.861 120.570 -0.273 0.000 2.286 210 I HA -0.119 4.051 4.170 0.001 0.000 0.245 210 I C 2.260 178.177 176.117 -0.334 0.000 1.104 210 I CA 1.365 62.496 61.300 -0.281 0.000 1.397 210 I CB -1.881 35.954 38.000 -0.276 0.000 1.072 210 I HN -0.106 nan 8.210 nan 0.000 0.417 211 A N 1.113 123.630 122.820 -0.506 0.000 1.940 211 A HA -0.179 4.141 4.320 0.001 0.000 0.219 211 A C 2.577 180.070 177.584 -0.152 0.000 1.176 211 A CA 2.186 53.952 52.037 -0.452 0.000 0.631 211 A CB -0.745 17.755 19.000 -0.833 0.000 0.814 211 A HN 0.421 nan 8.150 nan 0.000 0.446 212 A N -0.215 122.540 122.820 -0.108 0.000 1.855 212 A HA 0.177 4.498 4.320 0.001 0.000 0.215 212 A C 2.549 180.143 177.584 0.016 0.000 1.191 212 A CA 2.155 54.222 52.037 0.050 0.000 0.613 212 A CB -1.137 17.874 19.000 0.019 0.000 0.829 212 A HN 1.106 nan 8.150 nan 0.000 0.442 213 A N -0.617 122.180 122.820 -0.037 0.000 1.908 213 A HA -0.164 4.157 4.320 0.001 0.000 0.218 213 A C 2.269 179.853 177.584 0.001 0.000 1.181 213 A CA 1.947 53.997 52.037 0.022 0.000 0.627 213 A CB -0.602 18.412 19.000 0.023 0.000 0.818 213 A HN 0.537 nan 8.150 nan 0.000 0.445 214 M N -1.968 117.562 119.600 -0.117 0.000 2.073 214 M HA -0.237 4.244 4.480 0.001 0.000 0.258 214 M C 2.194 178.456 176.300 -0.064 0.000 1.070 214 M CA 2.008 57.202 55.300 -0.178 0.000 1.103 214 M CB -0.619 31.723 32.600 -0.430 0.000 1.321 214 M HN 0.549 nan 8.290 nan 0.000 0.405 215 Y N -0.145 120.201 120.300 0.076 0.000 2.224 215 Y HA -0.181 4.370 4.550 0.001 0.000 0.289 215 Y C 2.357 178.161 175.900 -0.159 0.000 1.146 215 Y CA 1.434 59.574 58.100 0.066 0.000 1.182 215 Y CB -0.677 37.829 38.460 0.075 0.000 0.983 215 Y HN 0.245 nan 8.280 nan 0.000 0.524 216 M N -1.135 118.325 119.600 -0.233 0.000 2.213 216 M HA -0.137 4.343 4.480 0.001 0.000 0.263 216 M C 1.978 178.286 176.300 0.012 0.000 1.062 216 M CA 1.584 56.509 55.300 -0.625 0.000 1.105 216 M CB -0.297 32.059 32.600 -0.406 0.000 1.385 216 M HN 0.228 nan 8.290 nan 0.000 0.417 217 A N -0.320 122.570 122.820 0.116 0.000 2.302 217 A HA 0.421 4.742 4.320 0.001 0.000 0.219 217 A C 1.537 179.186 177.584 0.108 0.000 1.243 217 A CA 0.644 52.744 52.037 0.105 0.000 0.856 217 A CB -0.823 18.174 19.000 -0.004 0.000 0.893 217 A HN 0.662 nan 8.150 nan 0.000 0.491 218 G N -0.657 108.248 108.800 0.175 0.000 2.176 218 G HA2 -0.227 3.733 3.960 0.001 0.000 0.253 218 G HA3 -0.227 3.733 3.960 0.001 0.000 0.253 218 G C 0.124 175.128 174.900 0.173 0.000 0.979 218 G CA 0.246 45.473 45.100 0.211 0.000 0.641 218 G HN 0.557 nan 8.290 nan 0.000 0.530 219 I N 2.388 123.029 120.570 0.118 0.000 2.256 219 I HA 0.269 4.440 4.170 0.001 0.000 0.294 219 I C 0.684 176.897 176.117 0.159 0.000 1.127 219 I CA -0.058 61.284 61.300 0.071 0.000 1.247 219 I CB 0.708 38.673 38.000 -0.058 0.000 1.460 219 I HN 0.217 nan 8.210 nan 0.000 0.511 220 D N 3.523 124.090 120.400 0.277 0.000 2.433 220 D HA 0.057 4.697 4.640 0.001 0.000 0.211 220 D C 0.851 177.374 176.300 0.372 0.000 1.114 220 D CA -0.192 54.072 54.000 0.441 0.000 0.837 220 D CB 0.322 41.407 40.800 0.476 0.000 0.984 220 D HN 0.389 nan 8.370 nan 0.000 0.505 221 G N 1.177 110.146 108.800 0.281 0.000 2.340 221 G HA2 -0.035 3.926 3.960 0.001 0.000 0.245 221 G HA3 -0.035 3.926 3.960 0.001 0.000 0.245 221 G C 0.733 175.796 174.900 0.272 0.000 1.294 221 G CA -0.313 44.920 45.100 0.222 0.000 0.896 221 G HN 0.048 nan 8.290 nan 0.000 0.522 222 E N 2.018 122.340 120.200 0.204 0.000 2.153 222 E HA -0.180 4.171 4.350 0.001 0.000 0.194 222 E C 2.018 178.721 176.600 0.171 0.000 0.988 222 E CA 1.199 57.712 56.400 0.188 0.000 0.811 222 E CB 0.157 29.936 29.700 0.132 0.000 0.746 222 E HN 0.505 nan 8.360 nan 0.000 0.466 223 K N 0.989 121.469 120.400 0.134 0.000 2.076 223 K HA -0.082 4.239 4.320 0.001 0.000 0.204 223 K C 1.936 178.596 176.600 0.100 0.000 1.051 223 K CA 1.456 57.805 56.287 0.103 0.000 0.949 223 K CB -0.026 32.525 32.500 0.085 0.000 0.726 223 K HN 0.049 nan 8.250 nan 0.000 0.443 224 E N -0.713 119.543 120.200 0.094 0.000 2.110 224 E HA -0.175 4.176 4.350 0.001 0.000 0.193 224 E C 1.961 178.564 176.600 0.004 0.000 0.988 224 E CA 1.265 57.687 56.400 0.036 0.000 0.804 224 E CB -0.087 29.605 29.700 -0.013 0.000 0.745 224 E HN 0.410 nan 8.360 nan 0.000 0.458 225 H N -0.695 118.415 119.070 0.067 0.000 2.395 225 H HA 0.048 4.605 4.556 0.001 0.000 0.299 225 H C 2.062 177.458 175.328 0.113 0.000 1.070 225 H CA 1.180 57.304 56.048 0.126 0.000 1.356 225 H CB 0.065 29.916 29.762 0.147 0.000 1.401 225 H HN 0.200 nan 8.280 nan 0.000 0.524 226 A N 1.396 124.311 122.820 0.158 0.000 1.930 226 A HA -0.175 4.145 4.320 0.001 0.000 0.217 226 A C 2.203 179.763 177.584 -0.040 0.000 1.175 226 A CA 1.458 53.514 52.037 0.033 0.000 0.627 226 A CB -0.196 18.824 19.000 0.033 0.000 0.815 226 A HN 0.337 nan 8.150 nan 0.000 0.443 227 N N 0.406 119.104 118.700 -0.002 0.000 2.171 227 N HA -0.034 4.707 4.740 0.001 0.000 0.184 227 N C 1.871 177.342 175.510 -0.065 0.000 1.021 227 N CA 1.539 54.558 53.050 -0.052 0.000 0.854 227 N CB -0.582 37.954 38.487 0.083 0.000 0.994 227 N HN 0.429 nan 8.380 nan 0.000 0.426 228 A N 1.094 123.953 122.820 0.065 0.000 1.933 228 A HA -0.151 4.170 4.320 0.001 0.000 0.218 228 A C 2.137 179.831 177.584 0.184 0.000 1.175 228 A CA 1.479 53.638 52.037 0.204 0.000 0.628 228 A CB -0.452 18.689 19.000 0.235 0.000 0.814 228 A HN 0.306 nan 8.150 nan 0.000 0.444 229 K N -0.509 119.969 120.400 0.129 0.000 2.097 229 K HA -0.170 4.151 4.320 0.001 0.000 0.206 229 K C 2.133 178.650 176.600 -0.138 0.000 1.049 229 K CA 1.414 57.664 56.287 -0.062 0.000 0.933 229 K CB -0.079 32.165 32.500 -0.427 0.000 0.717 229 K HN 0.195 nan 8.250 nan 0.000 0.442 230 K N 1.229 121.503 120.400 -0.210 0.000 2.057 230 K HA -0.091 4.230 4.320 0.001 0.000 0.207 230 K C 1.981 178.420 176.600 -0.268 0.000 1.049 230 K CA 1.332 57.438 56.287 -0.300 0.000 0.931 230 K CB -0.240 31.925 32.500 -0.558 0.000 0.714 230 K HN 0.251 nan 8.250 nan 0.000 0.440 231 I N 0.771 121.180 120.570 -0.267 0.000 2.163 231 I HA -0.296 3.874 4.170 0.001 0.000 0.240 231 I C 2.299 178.340 176.117 -0.127 0.000 1.081 231 I CA 0.997 62.142 61.300 -0.257 0.000 1.353 231 I CB -0.261 37.470 38.000 -0.448 0.000 1.054 231 I HN 0.033 nan 8.210 nan 0.000 0.407 232 L N 0.158 121.379 121.223 -0.003 0.000 2.056 232 L HA -0.180 4.161 4.340 0.001 0.000 0.207 232 L C 2.524 179.375 176.870 -0.031 0.000 1.078 232 L CA 1.129 56.006 54.840 0.063 0.000 0.749 232 L CB -0.515 41.671 42.059 0.211 0.000 0.901 232 L HN 0.232 nan 8.230 nan 0.000 0.433 233 L N -0.362 120.835 121.223 -0.044 0.000 2.079 233 L HA -0.233 4.107 4.340 0.001 0.000 0.210 233 L C 2.651 179.477 176.870 -0.075 0.000 1.081 233 L CA 1.127 55.935 54.840 -0.053 0.000 0.752 233 L CB -0.421 41.595 42.059 -0.071 0.000 0.896 233 L HN 0.272 nan 8.230 nan 0.000 0.433 234 E N 0.280 120.419 120.200 -0.101 0.000 2.072 234 E HA -0.254 4.096 4.350 0.001 0.000 0.191 234 E C 2.199 178.752 176.600 -0.078 0.000 0.985 234 E CA 1.355 57.704 56.400 -0.085 0.000 0.801 234 E CB -0.162 29.431 29.700 -0.179 0.000 0.750 234 E HN 0.292 nan 8.360 nan 0.000 0.452 235 M N -0.810 118.687 119.600 -0.172 0.000 2.117 235 M HA -0.079 4.402 4.480 0.001 0.000 0.262 235 M C 2.040 178.021 176.300 -0.531 0.000 1.065 235 M CA 2.058 57.202 55.300 -0.260 0.000 1.114 235 M CB -0.361 32.035 32.600 -0.339 0.000 1.361 235 M HN 0.252 nan 8.290 nan 0.000 0.408 236 G N -0.358 108.047 108.800 -0.658 0.000 2.418 236 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 236 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 236 G C 1.276 176.158 174.900 -0.030 0.000 1.158 236 G CA 1.155 45.976 45.100 -0.465 0.000 0.771 236 G HN 0.645 nan 8.290 nan 0.000 0.545 237 E N -0.509 119.696 120.200 0.008 0.000 2.051 237 E HA -0.157 4.193 4.350 0.001 0.000 0.192 237 E C 2.074 178.755 176.600 0.134 0.000 0.991 237 E CA 0.837 57.294 56.400 0.095 0.000 0.799 237 E CB -0.307 29.471 29.700 0.130 0.000 0.748 237 E HN 0.370 nan 8.360 nan 0.000 0.449 238 F N 0.709 120.687 119.950 0.046 0.000 2.134 238 F HA -0.193 4.335 4.527 0.001 0.000 0.299 238 F C 1.893 177.681 175.800 -0.019 0.000 1.097 238 F CA 1.654 59.682 58.000 0.047 0.000 1.264 238 F CB -0.589 38.355 39.000 -0.092 0.000 1.001 238 F HN 0.160 nan 8.300 nan 0.000 0.479 239 F N 1.274 121.041 119.950 -0.305 0.000 2.069 239 F HA -0.254 4.273 4.527 0.001 0.000 0.298 239 F C 2.535 178.194 175.800 -0.235 0.000 1.113 239 F CA 2.289 60.119 58.000 -0.284 0.000 1.214 239 F CB -0.929 38.047 39.000 -0.040 0.000 0.978 239 F HN 0.113 nan 8.300 nan 0.000 0.474 240 Q N 0.948 120.675 119.800 -0.122 0.000 2.079 240 Q HA -0.128 4.213 4.340 0.001 0.000 0.200 240 Q C 2.115 177.997 176.000 -0.196 0.000 0.974 240 Q CA 2.205 57.898 55.803 -0.183 0.000 0.840 240 Q CB -0.592 28.168 28.738 0.036 0.000 0.898 240 Q HN 0.668 nan 8.270 nan 0.000 0.430 241 I N 0.276 120.730 120.570 -0.194 0.000 2.163 241 I HA -0.323 3.847 4.170 0.001 0.000 0.243 241 I C 2.555 178.403 176.117 -0.450 0.000 1.085 241 I CA 1.777 62.877 61.300 -0.335 0.000 1.347 241 I CB -0.434 37.192 38.000 -0.624 0.000 1.044 241 I HN 0.435 nan 8.210 nan 0.000 0.408 242 Q N 0.967 120.414 119.800 -0.588 0.000 2.119 242 Q HA -0.292 4.048 4.340 0.001 0.000 0.201 242 Q C 1.763 177.532 176.000 -0.386 0.000 0.972 242 Q CA 2.246 57.755 55.803 -0.489 0.000 0.847 242 Q CB -0.095 28.200 28.738 -0.738 0.000 0.903 242 Q HN 0.464 nan 8.270 nan 0.000 0.433 243 D N 0.116 120.238 120.400 -0.463 0.000 2.144 243 D HA -0.176 4.465 4.640 0.001 0.000 0.199 243 D C 1.173 177.345 176.300 -0.214 0.000 0.984 243 D CA 1.561 55.337 54.000 -0.374 0.000 0.834 243 D CB -0.019 40.466 40.800 -0.525 0.000 0.955 243 D HN 0.313 nan 8.370 nan 0.000 0.465 244 D N -1.117 119.191 120.400 -0.155 0.000 2.178 244 D HA -0.154 4.486 4.640 0.001 0.000 0.202 244 D C 1.489 177.753 176.300 -0.059 0.000 0.974 244 D CA 0.625 54.597 54.000 -0.047 0.000 0.841 244 D CB -0.345 40.505 40.800 0.084 0.000 0.953 244 D HN 0.402 nan 8.370 nan 0.000 0.478 245 Y N 0.621 120.749 120.300 -0.286 0.000 2.184 245 Y HA -0.097 4.453 4.550 0.001 0.000 0.290 245 Y C 1.883 177.654 175.900 -0.215 0.000 1.129 245 Y CA 0.893 58.785 58.100 -0.346 0.000 1.144 245 Y CB -0.156 37.635 38.460 -1.116 0.000 0.995 245 Y HN -0.150 nan 8.280 nan 0.000 0.513 246 L N 0.824 121.945 121.223 -0.171 0.000 2.275 246 L HA -0.148 4.193 4.340 0.001 0.000 0.215 246 L C 1.874 178.638 176.870 -0.177 0.000 1.119 246 L CA 1.785 56.539 54.840 -0.143 0.000 0.790 246 L CB -1.191 40.829 42.059 -0.065 0.000 0.919 246 L HN 0.319 nan 8.230 nan 0.000 0.443 247 D N -1.356 118.939 120.400 -0.175 0.000 2.133 247 D HA -0.237 4.404 4.640 0.001 0.000 0.195 247 D C 2.023 178.205 176.300 -0.197 0.000 0.997 247 D CA 1.325 55.236 54.000 -0.149 0.000 0.840 247 D CB 0.237 40.969 40.800 -0.114 0.000 0.947 247 D HN 0.155 nan 8.370 nan 0.000 0.452 248 L N -1.292 119.747 121.223 -0.307 0.000 2.296 248 L HA 0.203 4.543 4.340 0.001 0.000 0.193 248 L C 1.329 177.874 176.870 -0.541 0.000 1.123 248 L CA 1.115 55.673 54.840 -0.470 0.000 0.805 248 L CB -0.695 40.958 42.059 -0.675 0.000 1.004 248 L HN 0.009 nan 8.230 nan 0.000 0.478 249 F N 0.764 120.472 119.950 -0.404 0.000 2.802 249 F HA 0.265 4.793 4.527 0.001 0.000 0.300 249 F C 1.598 177.238 175.800 -0.268 0.000 1.168 249 F CA 0.061 57.830 58.000 -0.385 0.000 1.433 249 F CB -1.386 37.212 39.000 -0.669 0.000 1.115 249 F HN 0.125 nan 8.300 nan 0.000 0.582 250 G N -0.002 108.716 108.800 -0.137 0.000 2.614 250 G HA2 -0.038 3.923 3.960 0.001 0.000 0.239 250 G HA3 -0.038 3.923 3.960 0.001 0.000 0.239 250 G C -0.619 174.274 174.900 -0.010 0.000 1.240 250 G CA -0.419 44.655 45.100 -0.044 0.000 0.842 250 G HN 0.077 nan 8.290 nan 0.000 0.584 251 D N 1.588 122.000 120.400 0.021 0.000 2.365 251 D HA 0.223 4.864 4.640 0.001 0.000 0.237 251 D C -1.429 174.874 176.300 0.006 0.000 1.190 251 D CA -1.846 52.166 54.000 0.021 0.000 0.867 251 D CB 1.658 42.481 40.800 0.039 0.000 1.050 251 D HN -0.043 nan 8.370 nan 0.000 0.491 252 P HA -0.118 nan 4.420 nan 0.000 0.226 252 P C 1.261 178.559 177.300 -0.003 0.000 1.146 252 P CA 0.757 63.849 63.100 -0.013 0.000 0.773 252 P CB 0.255 31.943 31.700 -0.020 0.000 0.772 253 S N -1.893 113.810 115.700 0.005 0.000 2.406 253 S HA -0.029 4.441 4.470 0.001 0.000 0.224 253 S C 1.877 176.485 174.600 0.012 0.000 1.030 253 S CA 0.754 58.960 58.200 0.009 0.000 0.958 253 S CB -1.250 61.957 63.200 0.012 0.000 0.811 253 S HN 0.082 nan 8.310 nan 0.000 0.489 254 V N 2.613 122.537 119.914 0.017 0.000 3.307 254 V HA 0.016 4.136 4.120 0.001 0.000 0.253 254 V C 2.431 178.537 176.094 0.020 0.000 1.149 254 V CA 1.732 64.045 62.300 0.022 0.000 1.112 254 V CB -0.539 31.302 31.823 0.030 0.000 0.777 254 V HN 0.839 nan 8.190 nan 0.000 0.464 255 T N -1.883 112.679 114.554 0.012 0.000 2.590 255 T HA 0.198 4.549 4.350 0.001 0.000 0.257 255 T C 1.645 176.347 174.700 0.002 0.000 1.080 255 T CA 1.691 63.793 62.100 0.004 0.000 1.180 255 T CB -0.439 68.422 68.868 -0.011 0.000 0.865 255 T HN 1.055 nan 8.240 nan 0.000 0.403 256 G N 0.989 109.787 108.800 -0.003 0.000 3.246 256 G HA2 0.111 4.072 3.960 0.001 0.000 0.218 256 G HA3 0.111 4.072 3.960 0.001 0.000 0.218 256 G C -0.018 174.878 174.900 -0.007 0.000 0.978 256 G CA 0.242 45.340 45.100 -0.003 0.000 0.825 256 G HN 0.979 nan 8.290 nan 0.000 0.546 257 K N -0.820 119.572 120.400 -0.013 0.000 2.680 257 K HA 0.735 5.056 4.320 0.001 0.000 0.295 257 K C -1.746 174.838 176.600 -0.027 0.000 1.052 257 K CA -1.048 55.229 56.287 -0.017 0.000 0.863 257 K CB 0.628 33.120 32.500 -0.013 0.000 1.549 257 K HN 0.030 nan 8.250 nan 0.000 0.391 258 I N 1.080 121.632 120.570 -0.030 0.000 2.488 258 I HA 0.455 4.625 4.170 0.001 0.000 0.299 258 I C 0.644 176.730 176.117 -0.052 0.000 0.984 258 I CA 0.041 61.315 61.300 -0.044 0.000 1.250 258 I CB 1.705 39.680 38.000 -0.041 0.000 1.389 258 I HN 0.765 nan 8.210 nan 0.000 0.488 259 G N 1.229 109.985 108.800 -0.073 0.000 2.451 259 G HA2 0.543 4.503 3.960 0.001 0.000 0.303 259 G HA3 0.543 4.503 3.960 0.001 0.000 0.303 259 G C 0.094 174.949 174.900 -0.075 0.000 1.166 259 G CA -0.006 45.047 45.100 -0.077 0.000 0.884 259 G HN 0.687 nan 8.290 nan 0.000 0.514 260 T N -2.694 111.821 114.554 -0.066 0.000 3.328 260 T HA 0.146 4.497 4.350 0.001 0.000 0.305 260 T C 0.559 175.216 174.700 -0.072 0.000 0.939 260 T CA -0.022 62.038 62.100 -0.066 0.000 0.950 260 T CB 0.458 69.296 68.868 -0.051 0.000 1.182 260 T HN 0.252 nan 8.240 nan 0.000 0.545 261 D N 2.138 122.503 120.400 -0.060 0.000 2.149 261 D HA -0.049 4.592 4.640 0.001 0.000 0.198 261 D C 1.937 178.185 176.300 -0.088 0.000 0.990 261 D CA 0.861 54.834 54.000 -0.046 0.000 0.839 261 D CB 0.006 40.805 40.800 -0.002 0.000 0.948 261 D HN 0.397 nan 8.370 nan 0.000 0.460 262 I N 0.438 120.967 120.570 -0.069 0.000 2.202 262 I HA -0.204 3.966 4.170 0.001 0.000 0.242 262 I C 1.698 177.624 176.117 -0.318 0.000 1.091 262 I CA 0.999 62.209 61.300 -0.149 0.000 1.368 262 I CB -0.878 37.118 38.000 -0.007 0.000 1.058 262 I HN -0.003 nan 8.210 nan 0.000 0.410 263 Q N 0.620 120.312 119.800 -0.180 0.000 2.541 263 Q HA -0.115 4.225 4.340 0.001 0.000 0.215 263 Q C 0.409 176.317 176.000 -0.153 0.000 0.977 263 Q CA 0.749 56.461 55.803 -0.152 0.000 0.934 263 Q CB -0.100 28.581 28.738 -0.095 0.000 0.988 263 Q HN 0.445 nan 8.270 nan 0.000 0.521 264 D N -1.552 118.731 120.400 -0.194 0.000 2.520 264 D HA 0.054 4.694 4.640 0.001 0.000 0.223 264 D C -0.330 175.874 176.300 -0.160 0.000 1.186 264 D CA -0.104 53.814 54.000 -0.136 0.000 0.821 264 D CB 0.307 41.059 40.800 -0.080 0.000 1.072 264 D HN 0.074 nan 8.370 nan 0.000 0.518 265 N N 1.409 119.901 118.700 -0.347 0.000 2.747 265 N HA -0.173 4.568 4.740 0.001 0.000 0.249 265 N C -0.727 174.787 175.510 0.007 0.000 1.107 265 N CA 0.478 53.353 53.050 -0.291 0.000 0.707 265 N CB -0.628 37.826 38.487 -0.054 0.000 1.054 265 N HN 0.019 nan 8.380 nan 0.000 0.555 266 K N 0.075 120.429 120.400 -0.077 0.000 2.382 266 K HA 0.098 4.419 4.320 0.001 0.000 0.275 266 K C 0.443 176.934 176.600 -0.180 0.000 1.009 266 K CA -0.189 56.076 56.287 -0.037 0.000 0.970 266 K CB 0.738 33.223 32.500 -0.025 0.000 0.934 266 K HN 0.341 nan 8.250 nan 0.000 0.479 267 C N 3.695 122.760 119.300 -0.392 0.000 2.896 267 C HA 0.064 4.525 4.460 0.001 0.000 0.499 267 C C 1.082 175.952 174.990 -0.201 0.000 1.022 267 C CA -0.115 58.420 59.018 -0.805 0.000 1.127 267 C CB -2.030 25.398 27.740 -0.521 0.000 1.452 267 C HN 0.656 nan 8.230 nan 0.000 0.580 268 S N 2.236 117.848 115.700 -0.147 0.000 2.603 268 S HA 0.156 4.626 4.470 0.001 0.000 0.268 268 S C 0.703 175.194 174.600 -0.181 0.000 1.317 268 S CA -0.456 57.747 58.200 0.006 0.000 1.012 268 S CB 0.394 63.620 63.200 0.043 0.000 0.926 268 S HN 0.884 nan 8.310 nan 0.000 0.539 269 W N 4.146 125.184 121.300 -0.436 0.000 2.338 269 W HA -0.137 4.523 4.660 0.001 0.000 0.304 269 W C 1.634 177.868 176.519 -0.474 0.000 1.212 269 W CA 1.482 58.357 57.345 -0.783 0.000 1.264 269 W CB -0.498 28.624 29.460 -0.564 0.000 1.142 269 W HN 0.741 nan 8.180 nan 0.000 0.512 270 L N -0.413 120.702 121.223 -0.181 0.000 2.013 270 L HA -0.283 4.057 4.340 0.001 0.000 0.212 270 L C 2.423 178.867 176.870 -0.710 0.000 1.073 270 L CA 1.712 56.263 54.840 -0.481 0.000 0.753 270 L CB -1.438 40.386 42.059 -0.391 0.000 0.890 270 L HN -0.014 nan 8.230 nan 0.000 0.432 271 V N -0.955 118.706 119.914 -0.421 0.000 2.719 271 V HA -0.136 3.985 4.120 0.001 0.000 0.252 271 V C 2.261 178.154 176.094 -0.336 0.000 1.065 271 V CA 0.950 63.060 62.300 -0.316 0.000 1.086 271 V CB 0.559 32.211 31.823 -0.286 0.000 0.700 271 V HN 0.185 nan 8.190 nan 0.000 0.467 272 V N -0.005 119.651 119.914 -0.430 0.000 2.343 272 V HA -0.223 3.897 4.120 0.001 0.000 0.247 272 V C 2.642 178.466 176.094 -0.451 0.000 1.051 272 V CA 1.996 64.065 62.300 -0.386 0.000 1.036 272 V CB -0.657 30.876 31.823 -0.483 0.000 0.654 272 V HN 0.512 nan 8.190 nan 0.000 0.451 273 Q N -0.861 118.514 119.800 -0.709 0.000 2.020 273 Q HA -0.228 4.113 4.340 0.001 0.000 0.202 273 Q C 2.479 178.246 176.000 -0.390 0.000 0.982 273 Q CA 2.116 57.518 55.803 -0.668 0.000 0.838 273 Q CB -1.352 26.767 28.738 -1.032 0.000 0.899 273 Q HN 0.694 nan 8.270 nan 0.000 0.423 274 C N 0.718 119.799 119.300 -0.365 0.000 2.385 274 C HA -0.163 4.297 4.460 0.001 0.000 0.275 274 C C 2.811 177.729 174.990 -0.120 0.000 1.207 274 C CA 0.844 59.766 59.018 -0.160 0.000 1.760 274 C CB -1.154 26.589 27.740 0.006 0.000 2.051 274 C HN 0.475 nan 8.230 nan 0.000 0.467 275 L N -0.052 121.077 121.223 -0.157 0.000 2.141 275 L HA -0.141 4.200 4.340 0.001 0.000 0.209 275 L C 2.739 179.572 176.870 -0.062 0.000 1.094 275 L CA 1.661 56.428 54.840 -0.122 0.000 0.763 275 L CB -0.848 41.126 42.059 -0.141 0.000 0.908 275 L HN 0.491 nan 8.230 nan 0.000 0.437 276 Q N -0.001 119.735 119.800 -0.105 0.000 2.291 276 Q HA -0.134 4.207 4.340 0.001 0.000 0.206 276 Q C 1.412 177.384 176.000 -0.046 0.000 0.976 276 Q CA 1.056 56.814 55.803 -0.076 0.000 0.875 276 Q CB 0.333 28.995 28.738 -0.128 0.000 0.927 276 Q HN 0.456 nan 8.270 nan 0.000 0.450 277 R N -0.802 119.666 120.500 -0.053 0.000 2.702 277 R HA 0.629 4.969 4.340 0.001 0.000 0.166 277 R C -0.619 175.689 176.300 0.014 0.000 1.402 277 R CA -0.030 56.058 56.100 -0.020 0.000 1.077 277 R CB 0.200 30.481 30.300 -0.032 0.000 1.947 277 R HN 0.065 nan 8.270 nan 0.000 0.494 278 A N 1.001 123.834 122.820 0.022 0.000 2.109 278 A HA -0.120 4.200 4.320 0.001 0.000 0.556 278 A C 0.151 177.780 177.584 0.075 0.000 0.434 278 A CA 0.422 52.487 52.037 0.047 0.000 0.334 278 A CB -2.123 16.903 19.000 0.043 0.000 3.228 278 A HN 0.691 nan 8.150 nan 0.000 0.445 279 T N 2.282 116.871 114.554 0.057 0.000 2.855 279 T HA 0.525 4.876 4.350 0.001 0.000 0.314 279 T C -0.801 173.947 174.700 0.080 0.000 1.077 279 T CA -0.527 61.603 62.100 0.050 0.000 1.095 279 T CB 0.615 69.501 68.868 0.030 0.000 0.987 279 T HN 0.649 nan 8.240 nan 0.000 0.546 280 P HA -0.075 nan 4.420 nan 0.000 0.236 280 P C 1.039 178.374 177.300 0.058 0.000 1.172 280 P CA 0.748 63.859 63.100 0.019 0.000 0.759 280 P CB 0.116 31.764 31.700 -0.088 0.000 0.843 281 E N 0.467 120.700 120.200 0.055 0.000 2.140 281 E HA -0.094 4.256 4.350 0.001 0.000 0.191 281 E C 1.875 178.517 176.600 0.070 0.000 0.973 281 E CA 0.648 57.080 56.400 0.053 0.000 0.829 281 E CB -0.781 28.936 29.700 0.029 0.000 0.781 281 E HN 0.358 nan 8.360 nan 0.000 0.466 282 Q N 0.072 119.916 119.800 0.072 0.000 2.224 282 Q HA -0.103 4.237 4.340 0.001 0.000 0.203 282 Q C 1.866 177.911 176.000 0.076 0.000 0.970 282 Q CA 1.047 56.885 55.803 0.058 0.000 0.865 282 Q CB -0.306 28.461 28.738 0.049 0.000 0.922 282 Q HN 0.320 nan 8.270 nan 0.000 0.445 283 Y N 1.584 121.875 120.300 -0.015 0.000 2.145 283 Y HA -0.237 4.314 4.550 0.001 0.000 0.286 283 Y C 1.861 177.749 175.900 -0.020 0.000 1.145 283 Y CA 1.643 59.730 58.100 -0.021 0.000 1.148 283 Y CB 0.295 38.743 38.460 -0.020 0.000 0.981 283 Y HN 0.049 nan 8.280 nan 0.000 0.507 284 Q N -0.115 119.833 119.800 0.247 0.000 2.360 284 Q HA 0.098 4.439 4.340 0.001 0.000 0.202 284 Q C 1.735 177.775 176.000 0.067 0.000 0.915 284 Q CA 0.669 56.572 55.803 0.166 0.000 0.943 284 Q CB 0.314 29.137 28.738 0.142 0.000 1.064 284 Q HN 0.726 nan 8.270 nan 0.000 0.511 285 I N -3.609 116.984 120.570 0.038 0.000 3.526 285 I HA 0.004 4.175 4.170 0.001 0.000 0.294 285 I C 1.850 177.958 176.117 -0.016 0.000 1.229 285 I CA 0.115 61.421 61.300 0.010 0.000 1.408 285 I CB -0.042 37.962 38.000 0.006 0.000 1.127 285 I HN 0.056 nan 8.210 nan 0.000 0.439 286 L N 2.141 123.337 121.223 -0.045 0.000 2.109 286 L HA -0.001 4.339 4.340 0.001 0.000 0.207 286 L C 2.207 179.047 176.870 -0.050 0.000 1.086 286 L CA 1.813 56.601 54.840 -0.087 0.000 0.760 286 L CB -0.778 41.178 42.059 -0.171 0.000 0.910 286 L HN 0.166 nan 8.230 nan 0.000 0.437 287 K N -0.584 119.778 120.400 -0.063 0.000 2.589 287 K HA -0.131 4.189 4.320 0.001 0.000 0.192 287 K C 1.679 178.294 176.600 0.025 0.000 1.029 287 K CA 0.829 57.100 56.287 -0.026 0.000 1.031 287 K CB 0.036 32.531 32.500 -0.009 0.000 0.821 287 K HN 0.604 nan 8.250 nan 0.000 0.502 288 E N -1.059 119.156 120.200 0.026 0.000 2.391 288 E HA 0.067 4.417 4.350 0.001 0.000 0.206 288 E C 0.690 177.307 176.600 0.029 0.000 0.851 288 E CA 0.055 56.470 56.400 0.026 0.000 1.059 288 E CB 0.482 30.192 29.700 0.017 0.000 1.065 288 E HN 0.266 nan 8.360 nan 0.000 0.512 289 N N -0.264 118.460 118.700 0.040 0.000 2.171 289 N HA -0.023 4.718 4.740 0.001 0.000 0.212 289 N C -0.652 174.908 175.510 0.084 0.000 1.184 289 N CA -0.081 52.990 53.050 0.035 0.000 0.888 289 N CB 0.668 39.156 38.487 0.002 0.000 1.038 289 N HN 0.056 nan 8.380 nan 0.000 0.517 290 Y N 1.642 121.918 120.300 -0.041 0.000 2.530 290 Y HA 0.327 4.877 4.550 0.001 0.000 0.340 290 Y C 1.197 177.097 175.900 0.001 0.000 1.247 290 Y CA 0.147 58.236 58.100 -0.020 0.000 1.727 290 Y CB -0.455 38.011 38.460 0.010 0.000 1.613 290 Y HN 0.243 nan 8.280 nan 0.000 0.464 291 G N 2.578 111.281 108.800 -0.162 0.000 3.685 291 G HA2 -0.149 3.812 3.960 0.001 0.000 0.215 291 G HA3 -0.149 3.812 3.960 0.001 0.000 0.215 291 G C 0.129 174.965 174.900 -0.106 0.000 0.987 291 G CA -0.399 44.597 45.100 -0.173 0.000 0.884 291 G HN 0.438 nan 8.290 nan 0.000 0.406 292 Q N 1.121 120.882 119.800 -0.065 0.000 2.443 292 Q HA 0.446 4.786 4.340 0.001 0.000 0.232 292 Q C 1.662 177.630 176.000 -0.054 0.000 1.026 292 Q CA 0.309 56.083 55.803 -0.048 0.000 0.924 292 Q CB 0.717 29.436 28.738 -0.031 0.000 1.256 292 Q HN 0.397 nan 8.270 nan 0.000 0.519 293 K N 1.488 121.862 120.400 -0.043 0.000 2.361 293 K HA 0.070 4.391 4.320 0.001 0.000 0.196 293 K C -0.528 176.049 176.600 -0.038 0.000 1.039 293 K CA 0.412 56.674 56.287 -0.042 0.000 1.001 293 K CB 0.341 32.821 32.500 -0.033 0.000 0.795 293 K HN 0.533 nan 8.250 nan 0.000 0.495 294 E N 1.167 121.347 120.200 -0.033 0.000 2.351 294 E HA 0.052 4.402 4.350 0.001 0.000 0.266 294 E C 0.557 177.136 176.600 -0.035 0.000 1.031 294 E CA -0.098 56.285 56.400 -0.030 0.000 0.911 294 E CB 1.196 30.881 29.700 -0.024 0.000 0.986 294 E HN 0.365 nan 8.360 nan 0.000 0.446 295 A N 3.840 126.640 122.820 -0.034 0.000 2.125 295 A HA -0.234 4.086 4.320 0.001 0.000 0.219 295 A C 1.976 179.537 177.584 -0.039 0.000 1.156 295 A CA 1.638 53.651 52.037 -0.040 0.000 0.671 295 A CB -0.218 18.761 19.000 -0.035 0.000 0.794 295 A HN 0.648 nan 8.150 nan 0.000 0.459 296 E N 0.195 120.376 120.200 -0.032 0.000 2.107 296 E HA -0.114 4.237 4.350 0.001 0.000 0.191 296 E C 1.744 178.323 176.600 -0.034 0.000 0.982 296 E CA 1.643 58.025 56.400 -0.029 0.000 0.809 296 E CB -0.160 29.527 29.700 -0.022 0.000 0.756 296 E HN 0.528 nan 8.360 nan 0.000 0.459 297 K N -0.680 119.700 120.400 -0.034 0.000 2.186 297 K HA 0.070 4.390 4.320 0.001 0.000 0.202 297 K C 1.903 178.475 176.600 -0.047 0.000 1.052 297 K CA 0.881 57.148 56.287 -0.034 0.000 0.965 297 K CB 0.217 32.701 32.500 -0.026 0.000 0.746 297 K HN -0.014 nan 8.250 nan 0.000 0.457 298 V N 0.729 120.608 119.914 -0.057 0.000 2.407 298 V HA -0.102 4.018 4.120 0.001 0.000 0.245 298 V C 2.109 178.139 176.094 -0.105 0.000 1.041 298 V CA 1.801 64.055 62.300 -0.077 0.000 1.040 298 V CB -0.440 31.336 31.823 -0.079 0.000 0.671 298 V HN 0.293 nan 8.190 nan 0.000 0.455 299 A N -0.289 122.479 122.820 -0.087 0.000 2.125 299 A HA -0.167 4.153 4.320 0.001 0.000 0.219 299 A C 2.333 179.867 177.584 -0.085 0.000 1.156 299 A CA 1.178 53.163 52.037 -0.086 0.000 0.671 299 A CB -0.469 18.497 19.000 -0.058 0.000 0.794 299 A HN 0.321 nan 8.150 nan 0.000 0.459 300 R N -0.068 120.384 120.500 -0.081 0.000 2.066 300 R HA -0.072 4.269 4.340 0.001 0.000 0.232 300 R C 2.006 178.231 176.300 -0.125 0.000 1.131 300 R CA 1.797 57.852 56.100 -0.076 0.000 0.955 300 R CB -0.818 29.449 30.300 -0.056 0.000 0.851 300 R HN 0.378 nan 8.270 nan 0.000 0.432 301 V N 1.486 121.288 119.914 -0.186 0.000 2.307 301 V HA -0.225 3.896 4.120 0.001 0.000 0.245 301 V C 2.556 178.313 176.094 -0.562 0.000 1.045 301 V CA 1.997 64.080 62.300 -0.361 0.000 1.024 301 V CB -0.563 31.045 31.823 -0.358 0.000 0.651 301 V HN 0.346 nan 8.190 nan 0.000 0.449 302 K N 0.748 120.900 120.400 -0.413 0.000 2.089 302 K HA -0.281 4.040 4.320 0.001 0.000 0.210 302 K C 2.109 178.683 176.600 -0.044 0.000 1.048 302 K CA 2.026 58.146 56.287 -0.279 0.000 0.926 302 K CB -0.449 31.930 32.500 -0.202 0.000 0.714 302 K HN 0.427 nan 8.250 nan 0.000 0.448 303 A N 1.096 123.885 122.820 -0.052 0.000 1.858 303 A HA -0.151 4.169 4.320 0.001 0.000 0.216 303 A C 2.092 179.704 177.584 0.047 0.000 1.190 303 A CA 1.566 53.618 52.037 0.025 0.000 0.617 303 A CB -0.803 18.195 19.000 -0.003 0.000 0.827 303 A HN 0.430 nan 8.150 nan 0.000 0.443 304 L N -1.390 119.816 121.223 -0.027 0.000 2.189 304 L HA -0.180 4.161 4.340 0.001 0.000 0.214 304 L C 2.177 179.141 176.870 0.156 0.000 1.097 304 L CA 1.800 56.649 54.840 0.015 0.000 0.764 304 L CB -0.779 41.248 42.059 -0.055 0.000 0.900 304 L HN 0.459 nan 8.230 nan 0.000 0.436 305 Y N 0.654 121.007 120.300 0.088 0.000 2.133 305 Y HA -0.162 4.389 4.550 0.001 0.000 0.287 305 Y C 2.578 178.551 175.900 0.121 0.000 1.134 305 Y CA 1.478 59.662 58.100 0.140 0.000 1.133 305 Y CB -0.944 37.715 38.460 0.331 0.000 0.987 305 Y HN 0.398 nan 8.280 nan 0.000 0.502 306 E N -0.369 120.026 120.200 0.325 0.000 2.153 306 E HA -0.196 4.155 4.350 0.001 0.000 0.194 306 E C 2.017 178.677 176.600 0.100 0.000 0.988 306 E CA 0.920 57.413 56.400 0.156 0.000 0.811 306 E CB -0.086 29.715 29.700 0.168 0.000 0.746 306 E HN 0.354 nan 8.360 nan 0.000 0.466 307 E N 0.854 121.118 120.200 0.107 0.000 2.204 307 E HA -0.108 4.242 4.350 0.001 0.000 0.194 307 E C 1.671 178.308 176.600 0.061 0.000 0.989 307 E CA 0.641 57.083 56.400 0.070 0.000 0.824 307 E CB 0.149 29.884 29.700 0.059 0.000 0.756 307 E HN 0.308 nan 8.360 nan 0.000 0.477 308 L N 0.602 121.872 121.223 0.079 0.000 2.611 308 L HA 0.016 4.356 4.340 0.001 0.000 0.229 308 L C -0.090 176.802 176.870 0.036 0.000 1.137 308 L CA 0.103 54.974 54.840 0.052 0.000 0.901 308 L CB -0.014 42.076 42.059 0.051 0.000 1.098 308 L HN -0.031 nan 8.230 nan 0.000 0.456 309 D N -0.732 119.693 120.400 0.041 0.000 3.059 309 D HA -0.234 4.407 4.640 0.001 0.000 0.220 309 D C 1.440 177.755 176.300 0.025 0.000 1.169 309 D CA 0.670 54.685 54.000 0.025 0.000 0.902 309 D CB -1.189 39.627 40.800 0.026 0.000 1.116 309 D HN 0.316 nan 8.370 nan 0.000 0.417 310 L N -0.487 120.748 121.223 0.020 0.000 2.021 310 L HA -0.184 4.157 4.340 0.001 0.000 0.215 310 L C -0.439 176.513 176.870 0.137 0.000 1.074 310 L CA 2.052 56.913 54.840 0.035 0.000 0.760 310 L CB -1.648 40.385 42.059 -0.045 0.000 0.889 310 L HN 0.141 nan 8.230 nan 0.000 0.433 311 P HA -0.166 nan 4.420 nan 0.000 0.219 311 P C 1.343 178.721 177.300 0.131 0.000 1.146 311 P CA 1.702 64.857 63.100 0.091 0.000 0.808 311 P CB 0.015 31.552 31.700 -0.272 0.000 0.779 312 A N -0.290 122.577 122.820 0.078 0.000 1.874 312 A HA -0.101 4.219 4.320 0.001 0.000 0.214 312 A C 2.212 179.854 177.584 0.098 0.000 1.189 312 A CA 1.731 53.808 52.037 0.066 0.000 0.615 312 A CB -1.717 17.307 19.000 0.040 0.000 0.830 312 A HN 0.185 nan 8.150 nan 0.000 0.443 313 V N -2.747 117.255 119.914 0.147 0.000 2.913 313 V HA -0.125 3.995 4.120 0.001 0.000 0.260 313 V C 2.066 178.358 176.094 0.330 0.000 1.098 313 V CA 2.070 64.488 62.300 0.197 0.000 1.121 313 V CB -0.995 30.936 31.823 0.179 0.000 0.714 313 V HN 0.424 nan 8.190 nan 0.000 0.487 314 F N 0.861 120.931 119.950 0.200 0.000 2.128 314 F HA 0.070 4.598 4.527 0.001 0.000 0.295 314 F C 1.888 177.659 175.800 -0.048 0.000 1.100 314 F CA 1.933 59.952 58.000 0.030 0.000 1.260 314 F CB -0.276 38.519 39.000 -0.341 0.000 1.009 314 F HN 0.223 nan 8.300 nan 0.000 0.476 315 L N 0.696 121.802 121.223 -0.194 0.000 2.131 315 L HA -0.155 4.186 4.340 0.001 0.000 0.210 315 L C 2.341 179.078 176.870 -0.223 0.000 1.092 315 L CA 1.820 56.497 54.840 -0.271 0.000 0.759 315 L CB -1.090 40.923 42.059 -0.077 0.000 0.903 315 L HN 0.330 nan 8.230 nan 0.000 0.435 316 Q N -1.385 118.353 119.800 -0.103 0.000 2.046 316 Q HA -0.277 4.063 4.340 0.001 0.000 0.200 316 Q C 2.224 178.167 176.000 -0.096 0.000 0.975 316 Q CA 2.136 57.900 55.803 -0.066 0.000 0.836 316 Q CB -0.707 28.039 28.738 0.012 0.000 0.896 316 Q HN 0.647 nan 8.270 nan 0.000 0.428 317 Y N 0.725 120.930 120.300 -0.157 0.000 2.207 317 Y HA -0.222 4.329 4.550 0.001 0.000 0.287 317 Y C 2.077 177.863 175.900 -0.190 0.000 1.156 317 Y CA 2.189 60.213 58.100 -0.127 0.000 1.182 317 Y CB -0.102 38.297 38.460 -0.101 0.000 0.979 317 Y HN 0.366 nan 8.280 nan 0.000 0.521 318 E N 0.105 119.955 120.200 -0.584 0.000 2.072 318 E HA -0.214 4.137 4.350 0.001 0.000 0.191 318 E C 1.864 178.236 176.600 -0.381 0.000 0.985 318 E CA 1.578 57.669 56.400 -0.515 0.000 0.801 318 E CB -0.101 29.293 29.700 -0.510 0.000 0.750 318 E HN 0.714 nan 8.360 nan 0.000 0.452 319 E N 0.439 120.459 120.200 -0.301 0.000 2.047 319 E HA -0.176 4.175 4.350 0.001 0.000 0.191 319 E C 1.847 178.338 176.600 -0.182 0.000 0.987 319 E CA 1.274 57.549 56.400 -0.209 0.000 0.799 319 E CB -0.028 29.573 29.700 -0.165 0.000 0.752 319 E HN 0.296 nan 8.360 nan 0.000 0.449 320 D N 0.322 120.596 120.400 -0.210 0.000 2.117 320 D HA -0.146 4.494 4.640 0.001 0.000 0.197 320 D C 2.009 178.185 176.300 -0.207 0.000 0.987 320 D CA 1.073 54.970 54.000 -0.172 0.000 0.829 320 D CB -0.460 40.260 40.800 -0.133 0.000 0.961 320 D HN -0.011 nan 8.370 nan 0.000 0.460 321 S N -0.871 114.597 115.700 -0.387 0.000 2.368 321 S HA -0.219 4.252 4.470 0.001 0.000 0.225 321 S C 2.010 176.433 174.600 -0.294 0.000 1.030 321 S CA 0.742 58.731 58.200 -0.350 0.000 0.999 321 S CB -0.434 62.395 63.200 -0.618 0.000 0.844 321 S HN 0.316 nan 8.310 nan 0.000 0.459 322 Y N 2.466 122.447 120.300 -0.531 0.000 2.224 322 Y HA -0.123 4.427 4.550 0.001 0.000 0.289 322 Y C 2.675 178.291 175.900 -0.473 0.000 1.146 322 Y CA 1.902 59.536 58.100 -0.777 0.000 1.182 322 Y CB -0.515 37.512 38.460 -0.722 0.000 0.983 322 Y HN 0.503 nan 8.280 nan 0.000 0.524 323 S N -1.601 113.970 115.700 -0.215 0.000 2.395 323 S HA -0.206 4.265 4.470 0.001 0.000 0.225 323 S C 1.935 176.439 174.600 -0.160 0.000 1.027 323 S CA 1.111 59.194 58.200 -0.196 0.000 0.965 323 S CB -0.885 62.259 63.200 -0.093 0.000 0.812 323 S HN 0.622 nan 8.310 nan 0.000 0.482 324 H N 2.148 121.079 119.070 -0.233 0.000 2.319 324 H HA 0.052 4.609 4.556 0.001 0.000 0.299 324 H C 1.848 177.045 175.328 -0.218 0.000 1.092 324 H CA 1.832 57.772 56.048 -0.181 0.000 1.302 324 H CB -0.693 28.990 29.762 -0.132 0.000 1.373 324 H HN 0.515 nan 8.280 nan 0.000 0.497 325 I N -0.750 119.613 120.570 -0.346 0.000 2.394 325 I HA -0.230 3.941 4.170 0.001 0.000 0.251 325 I C 1.472 177.351 176.117 -0.396 0.000 1.136 325 I CA 0.873 61.913 61.300 -0.432 0.000 1.425 325 I CB -0.037 37.694 38.000 -0.448 0.000 1.079 325 I HN 0.200 nan 8.210 nan 0.000 0.425 326 M N 0.822 120.156 119.600 -0.444 0.000 2.099 326 M HA -0.092 4.389 4.480 0.001 0.000 0.262 326 M C 2.586 178.751 176.300 -0.226 0.000 1.067 326 M CA 1.807 56.887 55.300 -0.367 0.000 1.124 326 M CB -1.684 30.670 32.600 -0.409 0.000 1.353 326 M HN 0.366 nan 8.290 nan 0.000 0.410 327 A N 0.252 122.975 122.820 -0.162 0.000 1.940 327 A HA -0.152 4.169 4.320 0.001 0.000 0.219 327 A C 2.326 179.861 177.584 -0.083 0.000 1.176 327 A CA 1.414 53.398 52.037 -0.089 0.000 0.631 327 A CB -0.952 18.045 19.000 -0.005 0.000 0.814 327 A HN 0.483 nan 8.150 nan 0.000 0.446 328 L N -0.750 120.409 121.223 -0.106 0.000 2.109 328 L HA -0.098 4.243 4.340 0.001 0.000 0.207 328 L C 2.423 179.218 176.870 -0.124 0.000 1.086 328 L CA 0.849 55.656 54.840 -0.056 0.000 0.760 328 L CB -0.379 41.564 42.059 -0.194 0.000 0.910 328 L HN 0.384 nan 8.230 nan 0.000 0.437 329 I N -0.550 119.884 120.570 -0.227 0.000 2.252 329 I HA -0.243 3.928 4.170 0.001 0.000 0.245 329 I C 2.494 178.499 176.117 -0.187 0.000 1.102 329 I CA 1.154 62.292 61.300 -0.270 0.000 1.385 329 I CB -0.338 37.531 38.000 -0.219 0.000 1.064 329 I HN 0.313 nan 8.210 nan 0.000 0.414 330 E N 0.560 120.665 120.200 -0.159 0.000 2.049 330 E HA -0.334 4.017 4.350 0.001 0.000 0.198 330 E C 2.151 178.648 176.600 -0.171 0.000 1.007 330 E CA 1.826 58.143 56.400 -0.139 0.000 0.809 330 E CB -0.148 29.474 29.700 -0.130 0.000 0.749 330 E HN 0.516 nan 8.360 nan 0.000 0.450 331 Q N -0.614 119.046 119.800 -0.232 0.000 2.049 331 Q HA -0.142 4.199 4.340 0.001 0.000 0.198 331 Q C 1.102 176.832 176.000 -0.451 0.000 0.971 331 Q CA 1.379 56.931 55.803 -0.418 0.000 0.833 331 Q CB 0.109 28.454 28.738 -0.655 0.000 0.896 331 Q HN 0.341 nan 8.270 nan 0.000 0.434 332 Y N -1.566 118.628 120.300 -0.176 0.000 2.481 332 Y HA 0.383 4.934 4.550 0.001 0.000 0.247 332 Y C 1.531 177.295 175.900 -0.227 0.000 1.151 332 Y CA 0.002 57.992 58.100 -0.184 0.000 1.238 332 Y CB 0.587 38.924 38.460 -0.205 0.000 1.179 332 Y HN 0.212 nan 8.280 nan 0.000 0.524 333 A N 0.912 123.657 122.820 -0.125 0.000 1.898 333 A HA 0.263 4.584 4.320 0.001 0.000 0.214 333 A C 1.618 179.256 177.584 0.090 0.000 1.183 333 A CA 0.639 52.637 52.037 -0.065 0.000 0.622 333 A CB -0.836 18.151 19.000 -0.022 0.000 0.824 333 A HN 0.237 nan 8.150 nan 0.000 0.444 334 A N 0.641 123.475 122.820 0.024 0.000 2.520 334 A HA 0.417 4.737 4.320 0.001 0.000 0.235 334 A C -1.172 176.433 177.584 0.034 0.000 1.065 334 A CA -0.291 51.760 52.037 0.024 0.000 0.764 334 A CB -0.174 18.819 19.000 -0.011 0.000 1.002 334 A HN 0.332 nan 8.150 nan 0.000 0.502 335 P HA 0.192 nan 4.420 nan 0.000 0.256 335 P C -0.377 176.936 177.300 0.023 0.000 1.384 335 P CA 0.080 63.191 63.100 0.019 0.000 0.879 335 P CB -0.150 31.556 31.700 0.010 0.000 1.403 336 L N 2.280 123.537 121.223 0.056 0.000 2.417 336 L HA 0.301 4.641 4.340 0.001 0.000 0.268 336 L C -1.767 175.138 176.870 0.058 0.000 1.158 336 L CA -2.271 52.597 54.840 0.046 0.000 0.819 336 L CB -0.026 42.084 42.059 0.087 0.000 1.112 336 L HN -0.130 nan 8.230 nan 0.000 0.458 337 P HA 0.094 nan 4.420 nan 0.000 0.266 337 P C -2.325 174.998 177.300 0.038 0.000 1.215 337 P CA -1.321 61.778 63.100 -0.000 0.000 0.763 337 P CB 0.491 32.167 31.700 -0.041 0.000 0.806 338 P HA -0.190 nan 4.420 nan 0.000 0.219 338 P C 1.517 178.875 177.300 0.098 0.000 1.146 338 P CA 1.690 64.879 63.100 0.149 0.000 0.808 338 P CB -0.288 31.450 31.700 0.064 0.000 0.779 339 A N -0.459 122.372 122.820 0.018 0.000 1.958 339 A HA -0.231 4.090 4.320 0.001 0.000 0.221 339 A C 2.325 179.876 177.584 -0.055 0.000 1.178 339 A CA 2.044 54.072 52.037 -0.014 0.000 0.642 339 A CB -1.801 17.182 19.000 -0.028 0.000 0.816 339 A HN 0.081 nan 8.150 nan 0.000 0.453 340 V N -1.433 118.395 119.914 -0.143 0.000 2.332 340 V HA -0.260 3.860 4.120 0.001 0.000 0.248 340 V C 2.273 178.160 176.094 -0.345 0.000 1.055 340 V CA 2.234 64.351 62.300 -0.306 0.000 1.038 340 V CB -0.903 30.608 31.823 -0.521 0.000 0.651 340 V HN 0.613 nan 8.190 nan 0.000 0.450 341 F N -0.807 119.115 119.950 -0.047 0.000 2.335 341 F HA 0.084 4.612 4.527 0.001 0.000 0.296 341 F C 2.005 177.773 175.800 -0.053 0.000 1.091 341 F CA 0.854 58.824 58.000 -0.049 0.000 1.399 341 F CB -0.534 38.427 39.000 -0.065 0.000 1.067 341 F HN 0.030 nan 8.300 nan 0.000 0.520 342 L N -0.424 120.865 121.223 0.110 0.000 2.109 342 L HA 0.001 4.341 4.340 0.001 0.000 0.207 342 L C 2.751 179.631 176.870 0.016 0.000 1.086 342 L CA 1.121 55.981 54.840 0.032 0.000 0.760 342 L CB -1.307 40.756 42.059 0.006 0.000 0.910 342 L HN 0.239 nan 8.230 nan 0.000 0.437 343 G N 0.249 109.046 108.800 -0.004 0.000 2.440 343 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 343 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 343 G C 1.646 176.526 174.900 -0.034 0.000 1.154 343 G CA 0.600 45.681 45.100 -0.033 0.000 0.767 343 G HN 0.186 nan 8.290 nan 0.000 0.552 344 L N 0.426 121.653 121.223 0.007 0.000 2.005 344 L HA -0.063 4.277 4.340 0.001 0.000 0.207 344 L C 3.458 180.403 176.870 0.125 0.000 1.072 344 L CA 1.157 56.034 54.840 0.060 0.000 0.744 344 L CB -0.468 41.661 42.059 0.118 0.000 0.895 344 L HN 0.332 nan 8.230 nan 0.000 0.433 345 A N 0.099 122.998 122.820 0.132 0.000 1.948 345 A HA -0.304 4.016 4.320 0.001 0.000 0.220 345 A C 2.257 180.005 177.584 0.274 0.000 1.177 345 A CA 2.192 54.352 52.037 0.205 0.000 0.636 345 A CB -0.553 18.445 19.000 -0.003 0.000 0.815 345 A HN 0.372 nan 8.150 nan 0.000 0.449 346 R N 0.035 120.621 120.500 0.143 0.000 2.092 346 R HA -0.020 4.321 4.340 0.001 0.000 0.231 346 R C 1.865 178.231 176.300 0.110 0.000 1.119 346 R CA 2.063 58.236 56.100 0.122 0.000 0.970 346 R CB -0.357 29.968 30.300 0.041 0.000 0.864 346 R HN 0.524 nan 8.270 nan 0.000 0.440 347 K N -0.455 119.984 120.400 0.066 0.000 2.243 347 K HA 0.076 4.396 4.320 0.001 0.000 0.201 347 K C 1.592 178.267 176.600 0.125 0.000 1.051 347 K CA 0.556 56.858 56.287 0.025 0.000 0.970 347 K CB 0.154 32.586 32.500 -0.115 0.000 0.755 347 K HN 0.125 nan 8.250 nan 0.000 0.465 348 I N -0.117 120.579 120.570 0.211 0.000 2.400 348 I HA -0.163 4.008 4.170 0.001 0.000 0.248 348 I C 1.716 177.981 176.117 0.247 0.000 1.109 348 I CA 1.484 62.943 61.300 0.265 0.000 1.425 348 I CB -0.879 37.295 38.000 0.289 0.000 1.094 348 I HN 0.093 nan 8.210 nan 0.000 0.425 349 Y N 1.995 122.434 120.300 0.231 0.000 2.516 349 Y HA -0.045 4.505 4.550 0.001 0.000 0.291 349 Y C 1.708 177.670 175.900 0.103 0.000 1.131 349 Y CA 0.074 58.281 58.100 0.177 0.000 1.281 349 Y CB -0.260 38.217 38.460 0.027 0.000 1.013 349 Y HN 0.203 nan 8.280 nan 0.000 0.554 350 K N 0.000 120.519 120.400 0.198 0.000 2.780 350 K HA 0.000 4.321 4.320 0.001 0.000 0.191 350 K CA 0.000 56.352 56.287 0.109 0.000 0.838 350 K CB 0.000 32.547 32.500 0.079 0.000 1.064 350 K HN 0.000 nan 8.250 nan 0.000 0.543