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 3gc0_1_A DATA FIRST_RESID 11 DATA SEQUENCE SIDRYRRITK LGEGTYGEVY KAIDTVTNET VAIKRIRLEH XXXXXXXTAI DATA SEQUENCE REVSLLKELQ HRNIIELKSV IHHNHRLHLI FEYAENDLKK YMDKNPDVSM DATA SEQUENCE RVIKSFLYQL INGVNFCHSR RCLHRDLKPQ NLLLSVXXXX ETPVLKIGDF DATA SEQUENCE GLARAFXXXX XXXXXEIITL WYRPPEILLG SRHYSTSVDI WSIACIWAEM DATA SEQUENCE LMKTPLFPGD SEIDQLFKIF EVLGLPDDTT WPGVTALPDW KQSFPKFRGK DATA SEQUENCE TLKRVLGALL DDEGLDLLTA MLEMDPVKRI SAKNALEHPY FSHNDFDP 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.626 174.600 0.043 0.000 1.055 11 S CA 0.000 58.209 58.200 0.015 0.000 1.107 11 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 12 I N 2.699 123.295 120.570 0.043 0.000 3.176 12 I HA -0.033 4.096 4.170 -0.069 0.000 0.275 12 I C 0.809 176.959 176.117 0.056 0.000 1.298 12 I CA 0.881 62.243 61.300 0.104 0.000 1.445 12 I CB 0.007 37.957 38.000 -0.083 0.000 1.075 12 I HN 0.694 nan 8.210 nan 0.000 0.482 13 D N 0.513 120.884 120.400 -0.048 0.000 2.312 13 D HA -0.195 4.403 4.640 -0.069 0.000 0.211 13 D C 2.010 178.209 176.300 -0.169 0.000 0.964 13 D CA 0.487 54.435 54.000 -0.087 0.000 0.877 13 D CB -0.244 40.511 40.800 -0.075 0.000 0.924 13 D HN 0.360 nan 8.370 nan 0.000 0.515 14 R N -0.091 120.214 120.500 -0.325 0.000 2.159 14 R HA -0.133 4.165 4.340 -0.069 0.000 0.237 14 R C 0.029 175.936 176.300 -0.654 0.000 1.131 14 R CA 0.815 56.571 56.100 -0.572 0.000 0.982 14 R CB -0.027 29.739 30.300 -0.890 0.000 0.868 14 R HN 0.135 nan 8.270 nan 0.000 0.453 15 Y N 0.418 120.678 120.300 -0.067 0.000 2.330 15 Y HA 0.434 4.948 4.550 -0.060 0.000 0.336 15 Y C 0.106 175.963 175.900 -0.072 0.000 1.036 15 Y CA -0.896 57.163 58.100 -0.068 0.000 1.125 15 Y CB 1.361 39.771 38.460 -0.084 0.000 1.194 15 Y HN -0.123 nan 8.280 nan 0.000 0.469 16 R N 0.827 121.363 120.500 0.060 0.000 2.888 16 R HA 0.588 4.886 4.340 -0.069 0.000 0.264 16 R C -0.553 175.758 176.300 0.019 0.000 1.045 16 R CA -1.439 54.670 56.100 0.014 0.000 0.962 16 R CB 1.730 32.021 30.300 -0.015 0.000 1.210 16 R HN 0.684 nan 8.270 nan 0.000 0.479 17 R N 0.467 120.971 120.500 0.006 0.000 3.336 17 R HA -0.168 4.131 4.340 -0.069 0.000 0.260 17 R C -0.468 175.845 176.300 0.022 0.000 1.032 17 R CA 0.421 56.527 56.100 0.010 0.000 0.693 17 R CB -1.962 28.340 30.300 0.003 0.000 1.134 17 R HN 0.525 nan 8.270 nan 0.000 0.433 18 I N 1.178 121.758 120.570 0.017 0.000 2.505 18 I HA 0.033 4.161 4.170 -0.069 0.000 0.287 18 I C 0.633 176.814 176.117 0.107 0.000 1.104 18 I CA 0.711 62.026 61.300 0.025 0.000 1.387 18 I CB 1.002 38.945 38.000 -0.094 0.000 1.404 18 I HN 0.033 nan 8.210 nan 0.000 0.528 19 T N 6.497 121.156 114.554 0.175 0.000 2.833 19 T HA 0.184 4.492 4.350 -0.069 0.000 0.297 19 T C -0.089 174.745 174.700 0.224 0.000 1.015 19 T CA -0.737 61.464 62.100 0.169 0.000 0.963 19 T CB 1.101 70.021 68.868 0.086 0.000 0.955 19 T HN 0.467 nan 8.240 nan 0.000 0.449 20 K N 3.481 123.998 120.400 0.196 0.000 2.447 20 K HA 0.193 4.471 4.320 -0.069 0.000 0.281 20 K C 0.612 177.170 176.600 -0.069 0.000 1.031 20 K CA -0.008 56.232 56.287 -0.079 0.000 1.019 20 K CB 0.265 32.683 32.500 -0.136 0.000 0.918 20 K HN 0.554 nan 8.250 nan 0.000 0.476 21 L N 2.969 124.122 121.223 -0.118 0.000 2.556 21 L HA 0.298 4.597 4.340 -0.069 0.000 0.226 21 L C 1.022 177.851 176.870 -0.069 0.000 1.089 21 L CA 0.230 55.045 54.840 -0.042 0.000 0.864 21 L CB 0.281 42.349 42.059 0.015 0.000 1.067 21 L HN 1.014 nan 8.230 nan 0.000 0.477 22 G N -0.221 108.499 108.800 -0.133 0.000 2.357 22 G HA2 0.003 3.922 3.960 -0.069 0.000 0.289 22 G HA3 0.003 3.922 3.960 -0.069 0.000 0.289 22 G C -1.599 173.223 174.900 -0.130 0.000 1.302 22 G CA -0.847 44.190 45.100 -0.105 0.000 0.936 22 G HN -0.151 nan 8.290 nan 0.000 0.513 23 E N 0.050 120.197 120.200 -0.088 0.000 2.175 23 E HA 0.580 4.888 4.350 -0.069 0.000 0.278 23 E C 0.554 177.119 176.600 -0.059 0.000 0.969 23 E CA 0.082 56.436 56.400 -0.077 0.000 0.796 23 E CB 1.706 31.369 29.700 -0.063 0.000 1.104 23 E HN 0.872 nan 8.360 nan 0.000 0.395 24 G N 0.905 109.679 108.800 -0.043 0.000 2.753 24 G HA2 0.190 4.109 3.960 -0.069 0.000 0.285 24 G HA3 0.190 4.109 3.960 -0.069 0.000 0.285 24 G C 0.844 175.705 174.900 -0.066 0.000 1.344 24 G CA -0.270 44.812 45.100 -0.029 0.000 1.050 24 G HN 0.368 nan 8.290 nan 0.000 0.532 25 T N -0.525 113.964 114.554 -0.108 0.000 2.737 25 T HA -0.170 4.138 4.350 -0.069 0.000 0.269 25 T C 1.651 176.073 174.700 -0.463 0.000 1.040 25 T CA 1.952 63.850 62.100 -0.336 0.000 1.142 25 T CB -0.316 68.214 68.868 -0.563 0.000 0.861 25 T HN 0.440 nan 8.240 nan 0.000 0.456 26 Y N 0.378 120.657 120.300 -0.034 0.000 2.462 26 Y HA 0.488 5.017 4.550 -0.035 0.000 0.253 26 Y C 1.500 177.352 175.900 -0.079 0.000 1.095 26 Y CA 0.017 58.079 58.100 -0.063 0.000 1.283 26 Y CB 0.776 39.190 38.460 -0.076 0.000 1.138 26 Y HN 0.380 nan 8.280 nan 0.000 0.522 27 G N -0.293 108.538 108.800 0.051 0.000 2.351 27 G HA2 0.129 4.048 3.960 -0.069 0.000 0.279 27 G HA3 0.129 4.048 3.960 -0.069 0.000 0.279 27 G C -1.655 173.255 174.900 0.017 0.000 1.297 27 G CA -1.221 43.891 45.100 0.020 0.000 0.886 27 G HN -0.086 nan 8.290 nan 0.000 0.493 28 E N -0.889 119.323 120.200 0.021 0.000 2.398 28 E HA 0.470 4.778 4.350 -0.069 0.000 0.263 28 E C -0.021 176.534 176.600 -0.074 0.000 1.046 28 E CA -0.072 56.281 56.400 -0.078 0.000 0.908 28 E CB 1.635 31.285 29.700 -0.083 0.000 0.963 28 E HN 0.461 nan 8.360 nan 0.000 0.431 29 V N 3.325 123.095 119.914 -0.239 0.000 2.604 29 V HA 0.429 4.507 4.120 -0.069 0.000 0.305 29 V C -0.987 174.912 176.094 -0.325 0.000 1.043 29 V CA -0.783 61.451 62.300 -0.111 0.000 0.888 29 V CB 0.581 32.398 31.823 -0.010 0.000 0.995 29 V HN 0.567 nan 8.190 nan 0.000 0.429 30 Y N 2.293 122.645 120.300 0.087 0.000 2.570 30 Y HA 0.636 5.149 4.550 -0.061 0.000 0.345 30 Y C 0.173 176.124 175.900 0.085 0.000 1.014 30 Y CA -1.242 56.901 58.100 0.072 0.000 1.063 30 Y CB 1.944 40.433 38.460 0.049 0.000 1.272 30 Y HN 0.655 nan 8.280 nan 0.000 0.477 31 K N 1.128 121.663 120.400 0.224 0.000 2.123 31 K HA 0.984 5.263 4.320 -0.069 0.000 0.248 31 K C -1.175 175.462 176.600 0.062 0.000 0.969 31 K CA -0.746 55.611 56.287 0.116 0.000 0.882 31 K CB 2.059 34.556 32.500 -0.005 0.000 1.080 31 K HN 0.718 nan 8.250 nan 0.000 0.441 32 A N 1.688 124.504 122.820 -0.006 0.000 2.610 32 A HA 0.524 4.802 4.320 -0.069 0.000 0.291 32 A C -1.523 176.069 177.584 0.014 0.000 1.086 32 A CA -0.996 51.052 52.037 0.019 0.000 0.677 32 A CB 1.141 20.169 19.000 0.046 0.000 1.278 32 A HN 0.572 nan 8.150 nan 0.000 0.414 33 I N 1.911 122.510 120.570 0.048 0.000 2.336 33 I HA 0.257 4.385 4.170 -0.069 0.000 0.292 33 I C -0.575 175.611 176.117 0.115 0.000 0.991 33 I CA -0.129 61.198 61.300 0.046 0.000 1.227 33 I CB 1.440 39.444 38.000 0.006 0.000 1.366 33 I HN 0.715 nan 8.210 nan 0.000 0.466 34 D N 4.995 125.473 120.400 0.131 0.000 2.374 34 D HA 0.037 4.636 4.640 -0.069 0.000 0.240 34 D C 1.343 177.627 176.300 -0.026 0.000 1.229 34 D CA -0.121 53.939 54.000 0.100 0.000 0.895 34 D CB 0.919 41.827 40.800 0.179 0.000 1.046 34 D HN 0.656 nan 8.370 nan 0.000 0.498 35 T N 0.160 114.656 114.554 -0.097 0.000 3.098 35 T HA -0.063 4.246 4.350 -0.069 0.000 0.266 35 T C 1.721 176.374 174.700 -0.079 0.000 1.145 35 T CA 0.335 62.388 62.100 -0.080 0.000 1.092 35 T CB 0.040 68.854 68.868 -0.091 0.000 0.908 35 T HN 0.177 nan 8.240 nan 0.000 0.526 36 V N 2.324 122.180 119.914 -0.096 0.000 2.649 36 V HA -0.004 4.075 4.120 -0.069 0.000 0.248 36 V C 2.864 178.937 176.094 -0.035 0.000 1.054 36 V CA 1.837 64.095 62.300 -0.070 0.000 1.073 36 V CB -0.294 31.478 31.823 -0.086 0.000 0.699 36 V HN 0.830 nan 8.190 nan 0.000 0.463 37 T N -4.115 110.428 114.554 -0.018 0.000 3.010 37 T HA 0.219 4.527 4.350 -0.069 0.000 0.257 37 T C 1.143 175.846 174.700 0.005 0.000 1.020 37 T CA 1.220 63.321 62.100 0.002 0.000 0.938 37 T CB -0.255 68.625 68.868 0.021 0.000 1.049 37 T HN 0.805 nan 8.240 nan 0.000 0.522 38 N N 0.480 119.180 118.700 -0.000 0.000 2.936 38 N HA -0.222 4.476 4.740 -0.069 0.000 0.236 38 N C -0.064 175.454 175.510 0.012 0.000 0.930 38 N CA 1.554 54.605 53.050 0.002 0.000 0.966 38 N CB -2.261 36.226 38.487 -0.000 0.000 1.090 38 N HN 0.824 nan 8.380 nan 0.000 0.592 39 E N 0.065 120.282 120.200 0.028 0.000 2.349 39 E HA 0.367 4.675 4.350 -0.069 0.000 0.265 39 E C -0.010 176.608 176.600 0.030 0.000 1.064 39 E CA -0.029 56.394 56.400 0.038 0.000 0.886 39 E CB 0.712 30.449 29.700 0.061 0.000 1.036 39 E HN 0.520 nan 8.360 nan 0.000 0.413 40 T N 1.682 116.235 114.554 -0.001 0.000 2.869 40 T HA 0.316 4.624 4.350 -0.069 0.000 0.295 40 T C -0.110 174.600 174.700 0.017 0.000 0.987 40 T CA -0.641 61.407 62.100 -0.086 0.000 1.109 40 T CB 0.645 69.323 68.868 -0.317 0.000 0.932 40 T HN 0.316 nan 8.240 nan 0.000 0.518 41 V N -0.287 119.642 119.914 0.024 0.000 3.126 41 V HA 1.015 5.093 4.120 -0.069 0.000 0.314 41 V C -0.454 175.731 176.094 0.151 0.000 1.138 41 V CA -1.609 60.760 62.300 0.116 0.000 1.034 41 V CB 1.618 33.474 31.823 0.055 0.000 1.075 41 V HN 1.003 nan 8.190 nan 0.000 0.442 42 A N 2.324 125.284 122.820 0.233 0.000 2.317 42 A HA 0.903 5.182 4.320 -0.069 0.000 0.327 42 A C -0.607 177.090 177.584 0.187 0.000 1.178 42 A CA -0.721 51.472 52.037 0.259 0.000 0.817 42 A CB 0.673 19.859 19.000 0.310 0.000 1.189 42 A HN 0.875 nan 8.150 nan 0.000 0.489 43 I N 1.890 122.572 120.570 0.187 0.000 2.433 43 I HA 0.344 4.472 4.170 -0.069 0.000 0.292 43 I C -0.331 175.975 176.117 0.314 0.000 1.001 43 I CA -0.473 60.917 61.300 0.151 0.000 1.119 43 I CB 2.117 40.130 38.000 0.022 0.000 1.289 43 I HN 0.575 nan 8.210 nan 0.000 0.438 44 K N 5.477 126.054 120.400 0.294 0.000 2.394 44 K HA 0.430 4.709 4.320 -0.069 0.000 0.260 44 K C -0.601 176.116 176.600 0.194 0.000 0.967 44 K CA -0.946 55.511 56.287 0.283 0.000 0.855 44 K CB 2.291 34.984 32.500 0.321 0.000 1.101 44 K HN 0.375 nan 8.250 nan 0.000 0.433 45 R N 3.554 124.171 120.500 0.194 0.000 2.316 45 R HA 0.142 4.441 4.340 -0.069 0.000 0.314 45 R C -0.410 175.833 176.300 -0.095 0.000 1.069 45 R CA -0.110 55.947 56.100 -0.072 0.000 0.959 45 R CB 0.272 30.600 30.300 0.047 0.000 0.987 45 R HN 0.458 nan 8.270 nan 0.000 0.446 46 I N 6.129 126.563 120.570 -0.226 0.000 2.306 46 I HA 0.290 4.419 4.170 -0.069 0.000 0.288 46 I C 0.018 175.991 176.117 -0.240 0.000 1.036 46 I CA -0.701 60.443 61.300 -0.260 0.000 1.221 46 I CB 0.726 38.410 38.000 -0.527 0.000 1.385 46 I HN 0.485 nan 8.210 nan 0.000 0.472 47 R N 5.749 126.169 120.500 -0.134 0.000 2.351 47 R HA 0.481 4.780 4.340 -0.069 0.000 0.318 47 R C 0.429 176.664 176.300 -0.108 0.000 1.055 47 R CA -0.027 56.013 56.100 -0.101 0.000 0.968 47 R CB 0.076 30.345 30.300 -0.051 0.000 0.974 47 R HN 0.562 nan 8.270 nan 0.000 0.439 48 L N 0.451 121.615 121.223 -0.099 0.000 2.783 48 L HA 0.850 5.148 4.340 -0.069 0.000 0.205 48 L C 0.680 177.538 176.870 -0.020 0.000 1.985 48 L CA 0.178 54.980 54.840 -0.063 0.000 2.546 48 L CB -1.281 40.739 42.059 -0.064 0.000 2.829 48 L HN 0.836 nan 8.230 nan 0.000 0.614 49 E N -2.501 117.698 120.200 -0.001 0.000 7.527 49 E HA 0.534 4.842 4.350 -0.069 0.000 0.353 49 E C -0.191 176.420 176.600 0.017 0.000 0.656 49 E CA 1.231 57.635 56.400 0.007 0.000 1.244 49 E CB -2.476 27.224 29.700 -0.000 0.000 0.931 49 E HN 3.382 nan 8.360 nan 0.000 0.262 59 A N 1.082 123.911 122.820 0.016 0.000 1.929 59 A HA 0.279 4.558 4.320 -0.069 0.000 0.216 59 A C 2.263 179.870 177.584 0.038 0.000 1.176 59 A CA 1.611 53.665 52.037 0.028 0.000 0.628 59 A CB -0.511 18.576 19.000 0.145 0.000 0.816 59 A HN 0.526 nan 8.150 nan 0.000 0.444 60 I N -0.556 120.045 120.570 0.052 0.000 2.353 60 I HA -0.144 3.985 4.170 -0.069 0.000 0.248 60 I C 2.537 178.661 176.117 0.013 0.000 1.119 60 I CA 1.514 62.842 61.300 0.047 0.000 1.417 60 I CB -0.953 37.072 38.000 0.041 0.000 1.078 60 I HN 0.350 nan 8.210 nan 0.000 0.421 61 R N 1.865 122.364 120.500 -0.001 0.000 2.070 61 R HA -0.180 4.119 4.340 -0.069 0.000 0.233 61 R C 2.433 178.714 176.300 -0.032 0.000 1.137 61 R CA 2.474 58.566 56.100 -0.013 0.000 0.945 61 R CB -0.951 29.341 30.300 -0.014 0.000 0.845 61 R HN 0.398 nan 8.270 nan 0.000 0.430 62 E N 0.152 120.318 120.200 -0.056 0.000 2.038 62 E HA -0.147 4.162 4.350 -0.069 0.000 0.195 62 E C 2.144 178.680 176.600 -0.106 0.000 1.000 62 E CA 1.774 58.117 56.400 -0.095 0.000 0.803 62 E CB -1.395 28.214 29.700 -0.152 0.000 0.750 62 E HN 0.227 nan 8.360 nan 0.000 0.448 63 V N 0.779 120.622 119.914 -0.117 0.000 2.407 63 V HA -0.216 3.863 4.120 -0.069 0.000 0.248 63 V C 2.533 178.611 176.094 -0.027 0.000 1.055 63 V CA 2.677 64.929 62.300 -0.079 0.000 1.049 63 V CB -0.435 31.403 31.823 0.025 0.000 0.662 63 V HN 0.550 nan 8.190 nan 0.000 0.455 64 S N -0.150 115.539 115.700 -0.018 0.000 2.402 64 S HA -0.035 4.394 4.470 -0.069 0.000 0.229 64 S C 1.695 176.290 174.600 -0.009 0.000 1.021 64 S CA 1.392 59.586 58.200 -0.011 0.000 0.974 64 S CB -0.306 62.891 63.200 -0.005 0.000 0.800 64 S HN 0.578 nan 8.310 nan 0.000 0.484 65 L N 1.045 122.258 121.223 -0.015 0.000 2.265 65 L HA -0.037 4.261 4.340 -0.069 0.000 0.215 65 L C 1.741 178.614 176.870 0.005 0.000 1.117 65 L CA 0.709 55.543 54.840 -0.009 0.000 0.782 65 L CB -0.519 41.527 42.059 -0.021 0.000 0.914 65 L HN 0.308 nan 8.230 nan 0.000 0.441 66 L N -0.686 120.544 121.223 0.011 0.000 2.376 66 L HA -0.152 4.147 4.340 -0.069 0.000 0.219 66 L C 2.323 179.232 176.870 0.064 0.000 1.133 66 L CA 0.807 55.676 54.840 0.048 0.000 0.816 66 L CB -0.450 41.651 42.059 0.071 0.000 0.933 66 L HN 0.188 nan 8.230 nan 0.000 0.449 67 K N 0.395 120.816 120.400 0.035 0.000 2.209 67 K HA -0.169 4.110 4.320 -0.069 0.000 0.204 67 K C 1.775 178.409 176.600 0.056 0.000 1.048 67 K CA 1.132 57.440 56.287 0.035 0.000 0.940 67 K CB -0.031 32.476 32.500 0.011 0.000 0.729 67 K HN 0.401 nan 8.250 nan 0.000 0.451 68 E N 0.686 120.919 120.200 0.056 0.000 2.268 68 E HA -0.094 4.215 4.350 -0.069 0.000 0.195 68 E C 0.011 176.700 176.600 0.148 0.000 0.995 68 E CA 0.360 56.806 56.400 0.076 0.000 0.836 68 E CB -0.010 29.716 29.700 0.044 0.000 0.763 68 E HN 0.251 nan 8.360 nan 0.000 0.491 69 L N 2.849 124.170 121.223 0.163 0.000 2.415 69 L HA 0.042 4.340 4.340 -0.069 0.000 0.269 69 L C 0.021 177.022 176.870 0.218 0.000 1.244 69 L CA 0.009 55.033 54.840 0.306 0.000 1.113 69 L CB -0.159 42.014 42.059 0.190 0.000 1.352 69 L HN -0.057 nan 8.230 nan 0.000 0.433 70 Q N 3.586 123.498 119.800 0.187 0.000 2.431 70 Q HA 0.371 4.670 4.340 -0.069 0.000 0.249 70 Q C -0.855 174.997 176.000 -0.246 0.000 1.025 70 Q CA -0.103 55.701 55.803 0.002 0.000 0.835 70 Q CB 2.100 30.860 28.738 0.037 0.000 1.207 70 Q HN 0.444 nan 8.270 nan 0.000 0.490 71 H N 1.708 120.518 119.070 -0.433 0.000 3.085 71 H HA 0.130 4.643 4.556 -0.070 0.000 0.356 71 H C 0.564 175.708 175.328 -0.306 0.000 1.178 71 H CA -0.278 55.405 56.048 -0.609 0.000 1.214 71 H CB 1.433 30.469 29.762 -1.209 0.000 1.881 71 H HN 0.609 nan 8.280 nan 0.000 0.538 72 R N 2.233 122.365 120.500 -0.613 0.000 2.193 72 R HA -0.071 4.228 4.340 -0.069 0.000 0.229 72 R C -0.124 176.105 176.300 -0.118 0.000 1.110 72 R CA 1.910 57.829 56.100 -0.302 0.000 0.988 72 R CB -0.226 29.893 30.300 -0.301 0.000 0.871 72 R HN 0.369 nan 8.270 nan 0.000 0.458 73 N N 0.210 118.944 118.700 0.055 0.000 2.251 73 N HA 0.198 4.896 4.740 -0.069 0.000 0.217 73 N C -0.991 174.563 175.510 0.073 0.000 1.124 73 N CA -0.160 52.951 53.050 0.102 0.000 0.843 73 N CB 0.667 39.235 38.487 0.135 0.000 1.024 73 N HN 0.049 nan 8.380 nan 0.000 0.501 74 I N 1.492 122.098 120.570 0.059 0.000 2.466 74 I HA 0.266 4.394 4.170 -0.069 0.000 0.289 74 I C -0.208 175.942 176.117 0.055 0.000 1.026 74 I CA -0.948 60.380 61.300 0.047 0.000 1.078 74 I CB 1.417 39.423 38.000 0.010 0.000 1.249 74 I HN -0.032 nan 8.210 nan 0.000 0.429 75 I N 4.875 125.486 120.570 0.068 0.000 2.752 75 I HA -0.056 4.072 4.170 -0.069 0.000 0.286 75 I C 1.132 177.367 176.117 0.197 0.000 1.180 75 I CA 0.503 61.856 61.300 0.089 0.000 1.404 75 I CB -0.333 37.671 38.000 0.007 0.000 1.389 75 I HN 0.643 nan 8.210 nan 0.000 0.549 76 E N 5.671 125.981 120.200 0.184 0.000 2.366 76 E HA 0.013 4.322 4.350 -0.069 0.000 0.266 76 E C -0.622 176.142 176.600 0.274 0.000 1.015 76 E CA -0.748 55.762 56.400 0.184 0.000 0.906 76 E CB 0.796 30.558 29.700 0.103 0.000 0.979 76 E HN 0.344 nan 8.360 nan 0.000 0.443 77 L N 6.028 127.373 121.223 0.204 0.000 2.407 77 L HA 0.089 4.387 4.340 -0.069 0.000 0.282 77 L C 0.570 177.386 176.870 -0.090 0.000 1.110 77 L CA 0.619 55.407 54.840 -0.086 0.000 0.863 77 L CB 0.359 42.368 42.059 -0.083 0.000 1.207 77 L HN 0.549 nan 8.230 nan 0.000 0.454 78 K N 1.975 122.297 120.400 -0.130 0.000 2.211 78 K HA 0.178 4.457 4.320 -0.069 0.000 0.201 78 K C 0.247 176.813 176.600 -0.056 0.000 1.052 78 K CA 0.465 56.723 56.287 -0.050 0.000 0.973 78 K CB 0.253 32.749 32.500 -0.007 0.000 0.766 78 K HN 0.578 nan 8.250 nan 0.000 0.466 79 S N 0.036 115.664 115.700 -0.120 0.000 2.560 79 S HA 0.285 4.713 4.470 -0.069 0.000 0.283 79 S C -1.715 172.823 174.600 -0.103 0.000 1.141 79 S CA -0.843 57.317 58.200 -0.067 0.000 0.902 79 S CB 1.552 64.757 63.200 0.009 0.000 1.104 79 S HN -0.127 nan 8.310 nan 0.000 0.454 80 V N 5.516 125.399 119.914 -0.051 0.000 2.384 80 V HA 0.570 4.648 4.120 -0.069 0.000 0.287 80 V C -0.440 175.659 176.094 0.008 0.000 1.020 80 V CA -0.450 61.830 62.300 -0.034 0.000 0.850 80 V CB 1.170 32.983 31.823 -0.015 0.000 0.987 80 V HN 0.772 nan 8.190 nan 0.000 0.436 81 I N 4.081 124.669 120.570 0.030 0.000 2.382 81 I HA 0.527 4.656 4.170 -0.069 0.000 0.285 81 I C 0.312 176.475 176.117 0.077 0.000 1.007 81 I CA -0.319 61.017 61.300 0.060 0.000 1.142 81 I CB 1.183 39.229 38.000 0.077 0.000 1.289 81 I HN 0.860 nan 8.210 nan 0.000 0.453 82 H N 3.141 122.244 119.070 0.055 0.000 2.786 82 H HA 0.794 5.308 4.556 -0.069 0.000 0.284 82 H C -0.703 174.652 175.328 0.045 0.000 1.104 82 H CA -0.239 55.837 56.048 0.048 0.000 1.339 82 H CB 0.622 30.404 29.762 0.034 0.000 1.427 82 H HN 0.939 nan 8.280 nan 0.000 0.497 83 H N -0.140 118.965 119.070 0.058 0.000 2.954 83 H HA 0.696 5.211 4.556 -0.069 0.000 0.361 83 H C 0.823 176.179 175.328 0.046 0.000 1.122 83 H CA 0.133 56.208 56.048 0.046 0.000 1.217 83 H CB 0.044 29.833 29.762 0.044 0.000 1.776 83 H HN 2.000 nan 8.280 nan 0.000 0.533 84 N N -0.845 117.873 118.700 0.030 0.000 2.725 84 N HA 0.048 4.746 4.740 -0.069 0.000 0.249 84 N C 1.572 177.096 175.510 0.024 0.000 1.103 84 N CA 2.855 55.920 53.050 0.026 0.000 0.707 84 N CB -2.908 35.596 38.487 0.029 0.000 1.043 84 N HN 2.912 nan 8.380 nan 0.000 0.553 85 H N -3.291 115.791 119.070 0.020 0.000 2.921 85 H HA -0.164 4.351 4.556 -0.069 0.000 0.281 85 H C 0.566 175.894 175.328 -0.000 0.000 1.165 85 H CA 2.139 58.193 56.048 0.010 0.000 1.151 85 H CB -2.099 27.668 29.762 0.007 0.000 1.311 85 H HN 1.323 nan 8.280 nan 0.000 0.361 86 R N -0.803 119.704 120.500 0.011 0.000 2.589 86 R HA 0.725 5.023 4.340 -0.069 0.000 0.293 86 R C -0.513 175.760 176.300 -0.044 0.000 0.963 86 R CA -0.934 55.150 56.100 -0.025 0.000 0.905 86 R CB 1.980 32.305 30.300 0.041 0.000 1.144 86 R HN 0.353 nan 8.270 nan 0.000 0.459 87 L N 2.603 123.718 121.223 -0.181 0.000 2.325 87 L HA 0.416 4.714 4.340 -0.069 0.000 0.281 87 L C -1.288 175.377 176.870 -0.341 0.000 1.004 87 L CA -0.374 54.370 54.840 -0.159 0.000 0.823 87 L CB 1.115 43.084 42.059 -0.151 0.000 1.236 87 L HN 0.590 nan 8.230 nan 0.000 0.415 88 H N 4.493 123.537 119.070 -0.043 0.000 2.572 88 H HA 0.696 5.214 4.556 -0.063 0.000 0.359 88 H C -1.045 174.237 175.328 -0.076 0.000 1.134 88 H CA -0.541 55.479 56.048 -0.048 0.000 1.187 88 H CB 1.859 31.584 29.762 -0.062 0.000 1.597 88 H HN 0.522 nan 8.280 nan 0.000 0.524 89 L N 3.368 124.603 121.223 0.019 0.000 2.341 89 L HA 0.415 4.714 4.340 -0.069 0.000 0.278 89 L C -0.698 176.033 176.870 -0.231 0.000 1.005 89 L CA -0.947 53.797 54.840 -0.161 0.000 0.818 89 L CB 1.503 43.438 42.059 -0.207 0.000 1.259 89 L HN 0.432 nan 8.230 nan 0.000 0.418 90 I N 2.885 123.242 120.570 -0.355 0.000 2.321 90 I HA 0.405 4.534 4.170 -0.069 0.000 0.291 90 I C -0.308 175.578 176.117 -0.384 0.000 0.998 90 I CA -0.153 60.958 61.300 -0.314 0.000 1.227 90 I CB 0.754 38.562 38.000 -0.320 0.000 1.368 90 I HN 0.327 nan 8.210 nan 0.000 0.466 91 F N 2.827 122.780 119.950 0.004 0.000 2.579 91 F HA 0.352 4.834 4.527 -0.074 0.000 0.324 91 F C 0.922 176.759 175.800 0.062 0.000 1.058 91 F CA -1.011 57.012 58.000 0.039 0.000 0.944 91 F CB 1.083 40.114 39.000 0.051 0.000 1.245 91 F HN 0.439 nan 8.300 nan 0.000 0.477 92 E N 1.202 121.581 120.200 0.300 0.000 2.502 92 E HA -0.116 4.192 4.350 -0.069 0.000 0.261 92 E C -1.506 175.231 176.600 0.228 0.000 0.974 92 E CA 0.026 56.555 56.400 0.215 0.000 0.936 92 E CB 0.438 30.231 29.700 0.156 0.000 0.926 92 E HN 0.551 nan 8.360 nan 0.000 0.459 93 Y N 3.066 123.418 120.300 0.087 0.000 2.308 93 Y HA 0.477 4.982 4.550 -0.073 0.000 0.329 93 Y C -0.777 175.148 175.900 0.042 0.000 1.111 93 Y CA -0.430 57.710 58.100 0.066 0.000 1.179 93 Y CB 1.193 39.690 38.460 0.062 0.000 1.201 93 Y HN 0.504 nan 8.280 nan 0.000 0.483 94 A N 4.033 126.445 122.820 -0.680 0.000 2.335 94 A HA 0.585 4.863 4.320 -0.069 0.000 0.304 94 A C 0.570 177.681 177.584 -0.788 0.000 1.118 94 A CA -0.016 51.706 52.037 -0.526 0.000 0.757 94 A CB 0.602 19.441 19.000 -0.268 0.000 1.188 94 A HN 0.989 nan 8.150 nan 0.000 0.460 95 E N 1.843 121.743 120.200 -0.499 0.000 2.204 95 E HA -0.113 4.195 4.350 -0.069 0.000 0.195 95 E C 0.672 177.199 176.600 -0.123 0.000 0.990 95 E CA 1.715 57.975 56.400 -0.234 0.000 0.821 95 E CB -0.166 29.557 29.700 0.038 0.000 0.750 95 E HN 0.708 nan 8.360 nan 0.000 0.477 96 N N -0.083 118.548 118.700 -0.114 0.000 2.577 96 N HA 0.462 5.160 4.740 -0.069 0.000 0.285 96 N C -1.849 173.611 175.510 -0.084 0.000 1.309 96 N CA -0.263 52.765 53.050 -0.038 0.000 0.798 96 N CB 2.142 40.661 38.487 0.054 0.000 1.463 96 N HN 0.386 nan 8.380 nan 0.000 0.518 97 D N -1.168 119.205 120.400 -0.044 0.000 2.579 97 D HA 0.232 4.831 4.640 -0.069 0.000 0.257 97 D C 0.508 176.785 176.300 -0.039 0.000 1.176 97 D CA -0.681 53.268 54.000 -0.085 0.000 0.914 97 D CB 0.944 41.694 40.800 -0.084 0.000 1.431 97 D HN 0.245 nan 8.370 nan 0.000 0.454 98 L N 0.641 121.801 121.223 -0.104 0.000 2.056 98 L HA 0.012 4.311 4.340 -0.069 0.000 0.207 98 L C 2.511 179.433 176.870 0.087 0.000 1.078 98 L CA 2.802 57.607 54.840 -0.058 0.000 0.749 98 L CB -1.148 40.827 42.059 -0.140 0.000 0.901 98 L HN 0.683 nan 8.230 nan 0.000 0.433 99 K N -0.069 120.360 120.400 0.050 0.000 2.002 99 K HA -0.241 4.038 4.320 -0.069 0.000 0.209 99 K C 2.356 179.015 176.600 0.100 0.000 1.048 99 K CA 2.009 58.345 56.287 0.082 0.000 0.930 99 K CB -0.996 31.539 32.500 0.059 0.000 0.714 99 K HN 0.484 nan 8.250 nan 0.000 0.438 100 K N -1.389 119.060 120.400 0.082 0.000 2.063 100 K HA -0.169 4.110 4.320 -0.069 0.000 0.208 100 K C 2.177 178.842 176.600 0.108 0.000 1.048 100 K CA 1.856 58.190 56.287 0.078 0.000 0.928 100 K CB -0.362 32.174 32.500 0.060 0.000 0.713 100 K HN 0.552 nan 8.250 nan 0.000 0.442 101 Y N 0.713 121.032 120.300 0.032 0.000 2.181 101 Y HA -0.198 4.310 4.550 -0.071 0.000 0.288 101 Y C 2.060 178.015 175.900 0.091 0.000 1.146 101 Y CA 1.813 59.953 58.100 0.067 0.000 1.164 101 Y CB 0.009 38.518 38.460 0.082 0.000 0.982 101 Y HN 0.029 nan 8.280 nan 0.000 0.515 102 M N -0.270 119.512 119.600 0.304 0.000 2.229 102 M HA -0.217 4.221 4.480 -0.069 0.000 0.264 102 M C 1.503 177.847 176.300 0.075 0.000 1.063 102 M CA 1.567 56.987 55.300 0.201 0.000 1.114 102 M CB -0.296 32.426 32.600 0.203 0.000 1.387 102 M HN 0.225 nan 8.290 nan 0.000 0.420 103 D N 0.488 120.926 120.400 0.063 0.000 2.117 103 D HA -0.152 4.447 4.640 -0.069 0.000 0.197 103 D C 1.854 178.148 176.300 -0.010 0.000 0.987 103 D CA 1.338 55.357 54.000 0.032 0.000 0.829 103 D CB -0.170 40.653 40.800 0.038 0.000 0.961 103 D HN 0.296 nan 8.370 nan 0.000 0.460 104 K N -0.148 120.222 120.400 -0.050 0.000 2.305 104 K HA 0.038 4.317 4.320 -0.069 0.000 0.199 104 K C 0.016 176.534 176.600 -0.137 0.000 1.047 104 K CA 0.447 56.680 56.287 -0.089 0.000 0.976 104 K CB 0.415 32.850 32.500 -0.107 0.000 0.765 104 K HN -0.025 nan 8.250 nan 0.000 0.474 105 N N 1.137 119.728 118.700 -0.182 0.000 2.813 105 N HA 0.115 4.813 4.740 -0.069 0.000 0.282 105 N C -2.395 173.074 175.510 -0.068 0.000 1.748 105 N CA -0.970 51.964 53.050 -0.195 0.000 0.860 105 N CB 1.641 39.850 38.487 -0.464 0.000 1.204 105 N HN 0.086 nan 8.380 nan 0.000 0.490 106 P HA -0.046 nan 4.420 nan 0.000 0.218 106 P C 0.222 177.529 177.300 0.011 0.000 1.149 106 P CA 1.188 64.290 63.100 0.003 0.000 0.817 106 P CB 0.480 32.179 31.700 -0.002 0.000 0.785 107 D N -0.363 120.036 120.400 -0.000 0.000 2.325 107 D HA 0.034 4.632 4.640 -0.069 0.000 0.225 107 D C 0.499 176.810 176.300 0.018 0.000 1.096 107 D CA -0.234 53.771 54.000 0.007 0.000 0.844 107 D CB -0.322 40.477 40.800 -0.001 0.000 0.925 107 D HN -0.001 nan 8.370 nan 0.000 0.513 108 V N 1.771 121.705 119.914 0.033 0.000 2.694 108 V HA -0.008 4.070 4.120 -0.069 0.000 0.306 108 V C 0.679 176.802 176.094 0.049 0.000 1.054 108 V CA -0.217 62.120 62.300 0.063 0.000 1.161 108 V CB 0.570 32.489 31.823 0.159 0.000 0.916 108 V HN 0.296 nan 8.190 nan 0.000 0.490 109 S N 8.013 123.729 115.700 0.027 0.000 2.593 109 S HA 0.199 4.628 4.470 -0.069 0.000 0.269 109 S C 1.041 175.650 174.600 0.017 0.000 1.334 109 S CA -0.552 57.658 58.200 0.016 0.000 1.015 109 S CB 1.034 64.236 63.200 0.003 0.000 0.912 109 S HN 0.731 nan 8.310 nan 0.000 0.541 110 M N 0.700 120.320 119.600 0.033 0.000 2.279 110 M HA -0.066 4.372 4.480 -0.069 0.000 0.264 110 M C 2.248 178.572 176.300 0.039 0.000 1.062 110 M CA 1.424 56.759 55.300 0.058 0.000 1.099 110 M CB -1.378 31.266 32.600 0.073 0.000 1.394 110 M HN 0.899 nan 8.290 nan 0.000 0.426 111 R N 0.273 120.780 120.500 0.012 0.000 2.081 111 R HA -0.101 4.198 4.340 -0.069 0.000 0.235 111 R C 2.028 178.292 176.300 -0.059 0.000 1.131 111 R CA 1.303 57.405 56.100 0.004 0.000 0.960 111 R CB -0.062 30.237 30.300 -0.001 0.000 0.856 111 R HN 0.195 nan 8.270 nan 0.000 0.436 112 V N 1.352 121.178 119.914 -0.147 0.000 2.295 112 V HA -0.268 3.811 4.120 -0.069 0.000 0.246 112 V C 2.381 178.162 176.094 -0.521 0.000 1.049 112 V CA 1.893 63.946 62.300 -0.411 0.000 1.024 112 V CB -0.375 31.203 31.823 -0.408 0.000 0.648 112 V HN 0.333 nan 8.190 nan 0.000 0.447 113 I N -0.240 120.208 120.570 -0.203 0.000 2.127 113 I HA -0.307 3.822 4.170 -0.069 0.000 0.241 113 I C 2.614 178.752 176.117 0.036 0.000 1.075 113 I CA 1.991 63.287 61.300 -0.007 0.000 1.334 113 I CB -0.419 37.664 38.000 0.139 0.000 1.040 113 I HN 0.256 nan 8.210 nan 0.000 0.405 114 K N 0.619 121.043 120.400 0.041 0.000 2.097 114 K HA -0.159 4.119 4.320 -0.069 0.000 0.206 114 K C 2.250 178.865 176.600 0.025 0.000 1.049 114 K CA 1.667 57.973 56.287 0.031 0.000 0.933 114 K CB 0.047 32.557 32.500 0.016 0.000 0.717 114 K HN 0.189 nan 8.250 nan 0.000 0.442 115 S N 0.437 116.175 115.700 0.062 0.000 2.368 115 S HA -0.098 4.330 4.470 -0.069 0.000 0.225 115 S C 1.609 176.340 174.600 0.219 0.000 1.030 115 S CA 1.039 59.336 58.200 0.161 0.000 0.999 115 S CB -0.305 62.935 63.200 0.068 0.000 0.844 115 S HN 0.219 nan 8.310 nan 0.000 0.459 116 F N 1.382 121.339 119.950 0.012 0.000 2.134 116 F HA 0.020 4.509 4.527 -0.063 0.000 0.299 116 F C 2.095 177.853 175.800 -0.071 0.000 1.097 116 F CA -0.058 57.919 58.000 -0.040 0.000 1.264 116 F CB -1.304 37.660 39.000 -0.061 0.000 1.001 116 F HN 0.164 nan 8.300 nan 0.000 0.479 117 L N -0.552 120.721 121.223 0.084 0.000 1.994 117 L HA -0.250 4.048 4.340 -0.069 0.000 0.208 117 L C 2.370 179.138 176.870 -0.170 0.000 1.071 117 L CA 1.792 56.560 54.840 -0.119 0.000 0.745 117 L CB -1.405 40.419 42.059 -0.392 0.000 0.892 117 L HN 0.192 nan 8.230 nan 0.000 0.431 118 Y N 0.306 120.398 120.300 -0.347 0.000 2.114 118 Y HA -0.340 4.169 4.550 -0.068 0.000 0.282 118 Y C 2.636 178.349 175.900 -0.312 0.000 1.165 118 Y CA 2.391 60.104 58.100 -0.645 0.000 1.148 118 Y CB -0.310 37.716 38.460 -0.723 0.000 0.972 118 Y HN 0.393 nan 8.280 nan 0.000 0.504 119 Q N -0.715 119.093 119.800 0.013 0.000 2.124 119 Q HA -0.208 4.091 4.340 -0.069 0.000 0.202 119 Q C 2.190 178.126 176.000 -0.106 0.000 0.977 119 Q CA 1.631 57.442 55.803 0.013 0.000 0.850 119 Q CB -0.374 28.442 28.738 0.130 0.000 0.901 119 Q HN 0.514 nan 8.270 nan 0.000 0.429 120 L N 0.719 121.873 121.223 -0.115 0.000 2.017 120 L HA -0.149 4.150 4.340 -0.069 0.000 0.208 120 L C 1.951 178.719 176.870 -0.169 0.000 1.073 120 L CA 1.641 56.410 54.840 -0.118 0.000 0.745 120 L CB -0.415 41.588 42.059 -0.094 0.000 0.894 120 L HN 0.179 nan 8.230 nan 0.000 0.432 121 I N -0.132 120.284 120.570 -0.258 0.000 2.286 121 I HA -0.278 3.850 4.170 -0.069 0.000 0.248 121 I C 2.266 178.176 176.117 -0.345 0.000 1.115 121 I CA 1.357 62.484 61.300 -0.289 0.000 1.392 121 I CB -0.591 37.200 38.000 -0.349 0.000 1.065 121 I HN 0.412 nan 8.210 nan 0.000 0.418 122 N N 1.413 119.839 118.700 -0.456 0.000 2.084 122 N HA -0.130 4.568 4.740 -0.069 0.000 0.190 122 N C 1.917 177.231 175.510 -0.326 0.000 1.030 122 N CA 1.833 54.649 53.050 -0.390 0.000 0.849 122 N CB -0.546 37.718 38.487 -0.371 0.000 1.012 122 N HN 0.307 nan 8.380 nan 0.000 0.423 123 G N 0.213 108.854 108.800 -0.264 0.000 2.446 123 G HA2 -0.199 3.719 3.960 -0.069 0.000 0.217 123 G HA3 -0.199 3.719 3.960 -0.069 0.000 0.217 123 G C 1.691 176.406 174.900 -0.308 0.000 1.168 123 G CA 1.176 46.088 45.100 -0.313 0.000 0.771 123 G HN 0.245 nan 8.290 nan 0.000 0.551 124 V N 1.528 121.313 119.914 -0.215 0.000 2.287 124 V HA -0.240 3.839 4.120 -0.069 0.000 0.248 124 V C 2.615 178.453 176.094 -0.427 0.000 1.053 124 V CA 2.217 64.364 62.300 -0.255 0.000 1.027 124 V CB -0.662 31.037 31.823 -0.206 0.000 0.646 124 V HN 0.512 nan 8.190 nan 0.000 0.447 125 N N 0.062 118.579 118.700 -0.304 0.000 2.104 125 N HA -0.241 4.457 4.740 -0.069 0.000 0.190 125 N C 1.688 177.100 175.510 -0.163 0.000 1.024 125 N CA 1.867 54.801 53.050 -0.194 0.000 0.853 125 N CB -0.410 37.992 38.487 -0.142 0.000 1.008 125 N HN 0.449 nan 8.380 nan 0.000 0.424 126 F N 0.682 120.408 119.950 -0.374 0.000 2.091 126 F HA -0.247 4.237 4.527 -0.072 0.000 0.299 126 F C 2.292 177.916 175.800 -0.294 0.000 1.103 126 F CA 1.569 59.347 58.000 -0.369 0.000 1.228 126 F CB -0.741 37.858 39.000 -0.669 0.000 0.984 126 F HN 0.157 nan 8.300 nan 0.000 0.477 127 C N -0.088 119.003 119.300 -0.349 0.000 2.453 127 C HA -0.172 4.246 4.460 -0.069 0.000 0.277 127 C C 2.665 177.580 174.990 -0.124 0.000 1.262 127 C CA 1.363 60.136 59.018 -0.409 0.000 1.718 127 C CB -1.732 25.440 27.740 -0.948 0.000 2.031 127 C HN 0.547 nan 8.230 nan 0.000 0.480 128 H N 0.917 119.906 119.070 -0.135 0.000 2.387 128 H HA -0.152 4.362 4.556 -0.071 0.000 0.299 128 H C 2.470 177.734 175.328 -0.106 0.000 1.099 128 H CA 1.563 57.582 56.048 -0.049 0.000 1.315 128 H CB -0.067 29.698 29.762 0.004 0.000 1.380 128 H HN 0.611 nan 8.280 nan 0.000 0.513 129 S N 0.981 116.650 115.700 -0.051 0.000 2.447 129 S HA -0.099 4.329 4.470 -0.069 0.000 0.233 129 S C 1.789 176.286 174.600 -0.171 0.000 1.006 129 S CA 0.766 58.894 58.200 -0.119 0.000 0.957 129 S CB -0.004 63.095 63.200 -0.169 0.000 0.773 129 S HN 0.244 nan 8.310 nan 0.000 0.507 130 R N 0.726 121.083 120.500 -0.238 0.000 2.426 130 R HA 0.451 4.749 4.340 -0.069 0.000 0.263 130 R C 1.152 177.391 176.300 -0.102 0.000 0.961 130 R CA 0.682 56.663 56.100 -0.199 0.000 1.086 130 R CB -0.346 29.782 30.300 -0.288 0.000 1.186 130 R HN 0.439 nan 8.270 nan 0.000 0.537 131 R N -0.921 119.543 120.500 -0.060 0.000 3.651 131 R HA -0.190 4.108 4.340 -0.069 0.000 0.292 131 R C -0.345 175.959 176.300 0.006 0.000 1.161 131 R CA 1.149 57.232 56.100 -0.028 0.000 0.787 131 R CB -3.390 26.889 30.300 -0.035 0.000 1.249 131 R HN 0.334 nan 8.270 nan 0.000 0.476 132 C N 1.257 120.588 119.300 0.052 0.000 2.319 132 C HA 0.874 5.292 4.460 -0.069 0.000 0.323 132 C C -0.203 175.009 174.990 0.371 0.000 1.277 132 C CA -1.129 57.975 59.018 0.143 0.000 1.517 132 C CB 0.423 28.224 27.740 0.101 0.000 2.206 132 C HN 0.721 nan 8.230 nan 0.000 0.486 133 L N 5.321 126.727 121.223 0.304 0.000 2.344 133 L HA 0.467 4.766 4.340 -0.069 0.000 0.272 133 L C 1.386 178.349 176.870 0.155 0.000 1.035 133 L CA -0.038 54.999 54.840 0.329 0.000 0.807 133 L CB 0.764 42.895 42.059 0.120 0.000 1.237 133 L HN 0.745 nan 8.230 nan 0.000 0.442 134 H N 2.825 121.768 119.070 -0.211 0.000 2.320 134 H HA 0.082 4.592 4.556 -0.076 0.000 0.309 134 H C 1.459 176.651 175.328 -0.227 0.000 1.057 134 H CA 1.747 57.409 56.048 -0.643 0.000 1.374 134 H CB 0.634 29.738 29.762 -1.095 0.000 1.421 134 H HN 0.545 nan 8.280 nan 0.000 0.532 135 R N 0.204 120.782 120.500 0.130 0.000 3.749 135 R HA -0.208 4.091 4.340 -0.069 0.000 0.476 135 R C 0.676 177.108 176.300 0.221 0.000 0.814 135 R CA 2.081 58.282 56.100 0.167 0.000 1.494 135 R CB -2.954 27.336 30.300 -0.017 0.000 2.164 135 R HN 0.544 nan 8.270 nan 0.000 0.473 136 D N -0.673 119.943 120.400 0.360 0.000 2.992 136 D HA 0.384 4.982 4.640 -0.069 0.000 0.372 136 D C -0.172 176.140 176.300 0.020 0.000 1.374 136 D CA -0.316 53.817 54.000 0.222 0.000 0.769 136 D CB -0.135 40.777 40.800 0.187 0.000 1.215 136 D HN 0.595 nan 8.370 nan 0.000 0.473 137 L N 1.693 122.771 121.223 -0.242 0.000 2.490 137 L HA 0.212 4.511 4.340 -0.069 0.000 0.274 137 L C 0.591 177.250 176.870 -0.352 0.000 1.201 137 L CA 0.672 55.218 54.840 -0.489 0.000 0.869 137 L CB 0.354 42.190 42.059 -0.371 0.000 1.123 137 L HN 0.193 nan 8.230 nan 0.000 0.484 138 K N 1.944 122.073 120.400 -0.451 0.000 2.607 138 K HA 0.416 4.695 4.320 -0.069 0.000 0.287 138 K C -2.741 173.592 176.600 -0.445 0.000 0.996 138 K CA -1.566 54.310 56.287 -0.685 0.000 0.876 138 K CB 1.197 33.386 32.500 -0.518 0.000 1.496 138 K HN -0.079 nan 8.250 nan 0.000 0.415 139 P HA -0.216 nan 4.420 nan 0.000 0.219 139 P C 1.601 178.814 177.300 -0.145 0.000 1.146 139 P CA 2.065 65.053 63.100 -0.188 0.000 0.808 139 P CB 0.077 31.740 31.700 -0.061 0.000 0.779 140 Q N 0.502 120.221 119.800 -0.136 0.000 2.170 140 Q HA -0.178 4.120 4.340 -0.069 0.000 0.203 140 Q C 1.466 177.402 176.000 -0.108 0.000 0.976 140 Q CA 1.854 57.601 55.803 -0.095 0.000 0.858 140 Q CB -1.787 26.908 28.738 -0.073 0.000 0.907 140 Q HN 0.501 nan 8.270 nan 0.000 0.433 141 N N -0.470 118.149 118.700 -0.135 0.000 2.276 141 N HA 0.192 4.891 4.740 -0.069 0.000 0.212 141 N C -0.283 175.141 175.510 -0.144 0.000 1.127 141 N CA -0.062 52.917 53.050 -0.119 0.000 0.834 141 N CB 0.166 38.615 38.487 -0.063 0.000 1.014 141 N HN 0.455 nan 8.380 nan 0.000 0.491 142 L N 1.338 122.459 121.223 -0.169 0.000 2.287 142 L HA 0.396 4.695 4.340 -0.069 0.000 0.280 142 L C -0.225 176.521 176.870 -0.207 0.000 1.055 142 L CA -0.511 54.215 54.840 -0.191 0.000 0.863 142 L CB 0.561 42.489 42.059 -0.218 0.000 1.245 142 L HN 0.069 nan 8.230 nan 0.000 0.432 143 L N 3.939 125.050 121.223 -0.186 0.000 2.399 143 L HA 0.542 4.841 4.340 -0.069 0.000 0.265 143 L C -0.283 176.450 176.870 -0.228 0.000 1.089 143 L CA -0.591 54.136 54.840 -0.188 0.000 0.802 143 L CB 1.571 43.529 42.059 -0.168 0.000 1.180 143 L HN 0.440 nan 8.230 nan 0.000 0.454 144 L N 1.576 122.670 121.223 -0.215 0.000 2.381 144 L HA 0.457 4.756 4.340 -0.069 0.000 0.274 144 L C -0.461 176.334 176.870 -0.125 0.000 0.988 144 L CA -0.170 54.537 54.840 -0.221 0.000 0.824 144 L CB 1.978 43.866 42.059 -0.284 0.000 1.263 144 L HN 0.533 nan 8.230 nan 0.000 0.410 145 S N 1.879 117.527 115.700 -0.087 0.000 2.521 145 S HA 0.630 5.058 4.470 -0.069 0.000 0.295 145 S C 0.022 174.625 174.600 0.004 0.000 1.098 145 S CA -0.502 57.672 58.200 -0.043 0.000 0.999 145 S CB 1.743 64.916 63.200 -0.045 0.000 1.034 145 S HN 0.271 nan 8.310 nan 0.000 0.483 152 T N 3.900 118.482 114.554 0.048 0.000 2.897 152 T HA 0.559 4.868 4.350 -0.069 0.000 0.294 152 T C -2.271 172.499 174.700 0.117 0.000 1.004 152 T CA -0.534 61.611 62.100 0.075 0.000 1.106 152 T CB 1.529 70.414 68.868 0.029 0.000 0.949 152 T HN 0.362 nan 8.240 nan 0.000 0.520 153 P HA 0.269 nan 4.420 nan 0.000 0.274 153 P C -0.892 176.491 177.300 0.139 0.000 1.237 153 P CA -0.453 62.724 63.100 0.128 0.000 0.793 153 P CB 0.455 32.210 31.700 0.091 0.000 0.977 154 V N 2.892 122.833 119.914 0.045 0.000 2.432 154 V HA 0.164 4.243 4.120 -0.069 0.000 0.275 154 V C 0.714 176.766 176.094 -0.070 0.000 1.043 154 V CA -0.634 61.678 62.300 0.021 0.000 0.925 154 V CB 0.864 32.688 31.823 0.001 0.000 0.985 154 V HN 0.443 nan 8.190 nan 0.000 0.466 155 L N 6.581 127.748 121.223 -0.093 0.000 2.319 155 L HA 0.437 4.736 4.340 -0.069 0.000 0.280 155 L C -0.070 176.732 176.870 -0.113 0.000 1.099 155 L CA 0.125 54.839 54.840 -0.211 0.000 0.828 155 L CB 0.302 42.203 42.059 -0.264 0.000 1.150 155 L HN 0.618 nan 8.230 nan 0.000 0.442 156 K N 6.758 127.085 120.400 -0.123 0.000 2.507 156 K HA 0.447 4.726 4.320 -0.069 0.000 0.252 156 K C -1.165 175.399 176.600 -0.060 0.000 0.943 156 K CA -0.560 55.688 56.287 -0.064 0.000 0.808 156 K CB 2.108 34.574 32.500 -0.055 0.000 1.142 156 K HN 0.516 nan 8.250 nan 0.000 0.426 157 I N 2.124 122.696 120.570 0.004 0.000 2.416 157 I HA 0.164 4.292 4.170 -0.069 0.000 0.288 157 I C 0.914 177.084 176.117 0.088 0.000 1.051 157 I CA -0.127 61.204 61.300 0.052 0.000 1.375 157 I CB 0.950 39.066 38.000 0.193 0.000 1.407 157 I HN 0.635 nan 8.210 nan 0.000 0.516 158 G N 2.739 111.552 108.800 0.021 0.000 2.412 158 G HA2 0.399 4.318 3.960 -0.069 0.000 0.318 158 G HA3 0.399 4.318 3.960 -0.069 0.000 0.318 158 G C -0.202 174.748 174.900 0.082 0.000 1.146 158 G CA -0.223 44.853 45.100 -0.039 0.000 0.882 158 G HN 0.778 nan 8.290 nan 0.000 0.501 159 D N -1.049 119.303 120.400 -0.080 0.000 3.068 159 D HA -0.174 4.424 4.640 -0.069 0.000 0.218 159 D C 0.118 176.267 176.300 -0.250 0.000 1.145 159 D CA 0.630 54.569 54.000 -0.102 0.000 0.896 159 D CB -1.567 39.219 40.800 -0.022 0.000 1.105 159 D HN 0.314 nan 8.370 nan 0.000 0.423 160 F N 0.864 120.732 119.950 -0.136 0.000 2.607 160 F HA 0.305 4.793 4.527 -0.064 0.000 0.374 160 F C 2.079 177.774 175.800 -0.176 0.000 1.104 160 F CA 2.342 60.237 58.000 -0.176 0.000 1.296 160 F CB 0.624 39.654 39.000 0.052 0.000 1.085 160 F HN 0.211 nan 8.300 nan 0.000 0.584 161 G N 3.409 112.159 108.800 -0.084 0.000 2.245 161 G HA2 -0.328 3.591 3.960 -0.069 0.000 0.264 161 G HA3 -0.328 3.591 3.960 -0.069 0.000 0.264 161 G C 1.038 175.830 174.900 -0.180 0.000 0.985 161 G CA 0.551 45.616 45.100 -0.059 0.000 0.625 161 G HN 0.622 nan 8.290 nan 0.000 0.536 162 L N 0.098 121.195 121.223 -0.210 0.000 2.179 162 L HA 0.217 4.515 4.340 -0.069 0.000 0.208 162 L C 3.258 180.069 176.870 -0.099 0.000 1.096 162 L CA 1.330 56.029 54.840 -0.236 0.000 0.779 162 L CB -0.699 41.167 42.059 -0.321 0.000 0.922 162 L HN 0.365 nan 8.230 nan 0.000 0.443 163 A N 0.698 123.502 122.820 -0.026 0.000 1.940 163 A HA -0.251 4.028 4.320 -0.069 0.000 0.219 163 A C 2.437 179.996 177.584 -0.042 0.000 1.176 163 A CA 1.971 54.050 52.037 0.069 0.000 0.631 163 A CB -0.507 18.473 19.000 -0.034 0.000 0.814 163 A HN 0.404 nan 8.150 nan 0.000 0.446 164 R N -0.538 119.873 120.500 -0.149 0.000 2.065 164 R HA 0.061 4.359 4.340 -0.069 0.000 0.224 164 R C 2.307 178.484 176.300 -0.204 0.000 1.161 164 R CA 1.389 57.383 56.100 -0.176 0.000 0.923 164 R CB -0.658 29.536 30.300 -0.177 0.000 0.822 164 R HN 0.311 nan 8.270 nan 0.000 0.437 165 A N 0.136 122.741 122.820 -0.360 0.000 2.104 165 A HA -0.104 4.174 4.320 -0.069 0.000 0.223 165 A C 0.480 177.617 177.584 -0.745 0.000 1.164 165 A CA 1.311 52.982 52.037 -0.610 0.000 0.659 165 A CB -0.519 17.964 19.000 -0.863 0.000 0.808 165 A HN 0.358 nan 8.150 nan 0.000 0.465 177 I N -0.790 119.661 120.570 -0.198 0.000 2.830 177 I HA 0.080 4.209 4.170 -0.069 0.000 0.263 177 I C 2.022 177.758 176.117 -0.636 0.000 1.230 177 I CA 0.525 61.679 61.300 -0.243 0.000 1.480 177 I CB -0.135 37.830 38.000 -0.058 0.000 1.095 177 I HN 0.639 nan 8.210 nan 0.000 0.455 178 I N 2.627 122.703 120.570 -0.823 0.000 2.361 178 I HA -0.230 3.898 4.170 -0.069 0.000 0.251 178 I C 3.092 178.837 176.117 -0.621 0.000 1.133 178 I CA 1.910 62.435 61.300 -1.293 0.000 1.413 178 I CB -1.036 36.502 38.000 -0.770 0.000 1.073 178 I HN 0.481 nan 8.210 nan 0.000 0.424 179 T N 1.015 115.389 114.554 -0.301 0.000 2.720 179 T HA -0.174 4.135 4.350 -0.069 0.000 0.268 179 T C 1.958 176.665 174.700 0.011 0.000 1.037 179 T CA 1.528 63.590 62.100 -0.062 0.000 1.144 179 T CB -0.673 68.163 68.868 -0.053 0.000 0.864 179 T HN 0.184 nan 8.240 nan 0.000 0.444 180 L N -0.819 120.352 121.223 -0.086 0.000 2.127 180 L HA -0.103 4.195 4.340 -0.069 0.000 0.211 180 L C 2.638 179.598 176.870 0.149 0.000 1.089 180 L CA 0.917 55.775 54.840 0.030 0.000 0.757 180 L CB -0.539 41.545 42.059 0.042 0.000 0.899 180 L HN 0.510 nan 8.230 nan 0.000 0.434 181 W N -0.664 120.572 121.300 -0.107 0.000 2.421 181 W HA -0.152 4.477 4.660 -0.052 0.000 0.270 181 W C 1.746 178.003 176.519 -0.437 0.000 1.233 181 W CA 0.457 57.598 57.345 -0.339 0.000 1.226 181 W CB -1.002 28.088 29.460 -0.616 0.000 1.121 181 W HN 0.248 nan 8.180 nan 0.000 0.579 182 Y N -0.890 119.645 120.300 0.393 0.000 2.531 182 Y HA 0.282 4.790 4.550 -0.069 0.000 0.249 182 Y C 1.138 177.269 175.900 0.386 0.000 1.168 182 Y CA -0.699 57.627 58.100 0.376 0.000 1.226 182 Y CB -0.355 38.251 38.460 0.244 0.000 1.177 182 Y HN -0.334 nan 8.280 nan 0.000 0.527 183 R N 3.248 123.947 120.500 0.332 0.000 2.308 183 R HA 0.259 4.558 4.340 -0.069 0.000 0.305 183 R C -2.698 173.522 176.300 -0.135 0.000 1.053 183 R CA -1.807 54.381 56.100 0.146 0.000 0.957 183 R CB 0.527 30.873 30.300 0.076 0.000 1.022 183 R HN -0.049 nan 8.270 nan 0.000 0.461 184 P HA 0.136 nan 4.420 nan 0.000 0.276 184 P C -2.372 174.499 177.300 -0.716 0.000 1.244 184 P CA -1.513 60.899 63.100 -1.146 0.000 0.801 184 P CB 1.117 32.379 31.700 -0.731 0.000 1.006 185 P HA -0.165 nan 4.420 nan 0.000 0.220 185 P C 1.313 178.634 177.300 0.035 0.000 1.148 185 P CA 1.544 64.469 63.100 -0.292 0.000 0.803 185 P CB -0.039 31.585 31.700 -0.127 0.000 0.782 186 E N 0.098 120.322 120.200 0.040 0.000 2.150 186 E HA -0.129 4.179 4.350 -0.069 0.000 0.193 186 E C 1.866 178.459 176.600 -0.013 0.000 0.985 186 E CA 1.002 57.517 56.400 0.191 0.000 0.814 186 E CB -0.930 28.852 29.700 0.137 0.000 0.752 186 E HN 0.176 nan 8.360 nan 0.000 0.466 187 I N 1.535 122.016 120.570 -0.148 0.000 2.286 187 I HA -0.115 4.014 4.170 -0.069 0.000 0.245 187 I C 2.711 178.777 176.117 -0.084 0.000 1.104 187 I CA 0.570 61.760 61.300 -0.184 0.000 1.397 187 I CB -1.101 36.752 38.000 -0.246 0.000 1.072 187 I HN 0.074 nan 8.210 nan 0.000 0.417 188 L N -0.039 121.137 121.223 -0.079 0.000 2.131 188 L HA -0.165 4.134 4.340 -0.069 0.000 0.210 188 L C 2.191 179.072 176.870 0.018 0.000 1.092 188 L CA 1.084 55.896 54.840 -0.046 0.000 0.759 188 L CB -0.479 41.520 42.059 -0.100 0.000 0.903 188 L HN 0.177 nan 8.230 nan 0.000 0.435 189 L N -0.251 121.008 121.223 0.060 0.000 2.627 189 L HA 0.103 4.402 4.340 -0.069 0.000 0.233 189 L C 1.277 178.196 176.870 0.082 0.000 1.144 189 L CA 0.489 55.405 54.840 0.127 0.000 0.892 189 L CB -0.414 41.751 42.059 0.178 0.000 1.039 189 L HN 0.480 nan 8.230 nan 0.000 0.442 190 G N -0.278 108.542 108.800 0.035 0.000 2.132 190 G HA2 -0.276 3.643 3.960 -0.069 0.000 0.228 190 G HA3 -0.276 3.643 3.960 -0.069 0.000 0.228 190 G C 0.323 175.227 174.900 0.006 0.000 1.000 190 G CA 0.342 45.455 45.100 0.021 0.000 0.693 190 G HN 0.328 nan 8.290 nan 0.000 0.515 191 S N -0.635 115.055 115.700 -0.016 0.000 2.564 191 S HA 0.598 5.027 4.470 -0.069 0.000 0.278 191 S C 1.782 176.346 174.600 -0.059 0.000 1.333 191 S CA 1.214 59.399 58.200 -0.024 0.000 1.048 191 S CB 0.956 64.147 63.200 -0.015 0.000 0.900 191 S HN 1.570 nan 8.310 nan 0.000 0.505 192 R N 1.627 122.122 120.500 -0.009 0.000 2.246 192 R HA 0.182 4.480 4.340 -0.069 0.000 0.199 192 R C 1.300 177.637 176.300 0.062 0.000 0.984 192 R CA 1.522 57.646 56.100 0.040 0.000 1.015 192 R CB -1.890 28.444 30.300 0.057 0.000 0.930 192 R HN 1.057 nan 8.270 nan 0.000 0.475 193 H N -0.369 118.703 119.070 0.003 0.000 2.761 193 H HA 0.649 5.163 4.556 -0.069 0.000 0.284 193 H C -1.080 174.230 175.328 -0.031 0.000 1.105 193 H CA -1.023 55.046 56.048 0.035 0.000 1.352 193 H CB -0.542 29.235 29.762 0.025 0.000 1.423 193 H HN 0.529 nan 8.280 nan 0.000 0.464 194 Y N 2.724 123.032 120.300 0.013 0.000 2.316 194 Y HA 0.369 4.880 4.550 -0.065 0.000 0.331 194 Y C 1.036 176.933 175.900 -0.005 0.000 1.083 194 Y CA 0.472 58.578 58.100 0.010 0.000 1.206 194 Y CB 1.581 40.048 38.460 0.012 0.000 1.195 194 Y HN 0.884 nan 8.280 nan 0.000 0.497 195 S N -0.767 114.987 115.700 0.091 0.000 2.751 195 S HA 0.253 4.682 4.470 -0.069 0.000 0.310 195 S C 1.080 175.677 174.600 -0.006 0.000 1.128 195 S CA -0.171 58.046 58.200 0.029 0.000 0.931 195 S CB 1.070 64.268 63.200 -0.003 0.000 1.177 195 S HN 0.728 nan 8.310 nan 0.000 0.530 196 T N -0.528 113.945 114.554 -0.134 0.000 2.760 196 T HA -0.164 4.145 4.350 -0.069 0.000 0.269 196 T C 1.797 176.495 174.700 -0.004 0.000 1.047 196 T CA 2.030 63.927 62.100 -0.338 0.000 1.139 196 T CB -1.352 67.187 68.868 -0.548 0.000 0.855 196 T HN 0.510 nan 8.240 nan 0.000 0.471 197 S N 0.931 116.652 115.700 0.036 0.000 2.420 197 S HA -0.084 4.345 4.470 -0.069 0.000 0.237 197 S C 2.140 176.834 174.600 0.156 0.000 1.023 197 S CA 1.077 59.336 58.200 0.098 0.000 0.991 197 S CB -0.706 62.513 63.200 0.032 0.000 0.792 197 S HN 0.481 nan 8.310 nan 0.000 0.488 198 V N 2.136 122.132 119.914 0.137 0.000 2.332 198 V HA -0.207 3.872 4.120 -0.069 0.000 0.248 198 V C 2.058 178.313 176.094 0.269 0.000 1.055 198 V CA 1.881 64.288 62.300 0.177 0.000 1.038 198 V CB -0.589 31.347 31.823 0.190 0.000 0.651 198 V HN 0.409 nan 8.190 nan 0.000 0.450 199 D N -0.318 120.253 120.400 0.286 0.000 2.183 199 D HA -0.065 4.533 4.640 -0.069 0.000 0.203 199 D C 2.113 178.568 176.300 0.257 0.000 0.969 199 D CA 0.814 54.983 54.000 0.281 0.000 0.842 199 D CB -0.073 40.962 40.800 0.392 0.000 0.957 199 D HN 0.279 nan 8.370 nan 0.000 0.484 200 I N 0.483 121.222 120.570 0.282 0.000 2.179 200 I HA -0.232 3.897 4.170 -0.069 0.000 0.242 200 I C 2.433 178.694 176.117 0.240 0.000 1.088 200 I CA 0.772 62.208 61.300 0.226 0.000 1.357 200 I CB -1.291 36.834 38.000 0.208 0.000 1.051 200 I HN 0.273 nan 8.210 nan 0.000 0.409 201 W N 2.257 123.627 121.300 0.116 0.000 2.317 201 W HA -0.287 4.329 4.660 -0.073 0.000 0.318 201 W C 2.627 179.252 176.519 0.178 0.000 1.227 201 W CA 2.285 59.706 57.345 0.127 0.000 1.269 201 W CB -0.355 29.162 29.460 0.095 0.000 1.155 201 W HN 0.133 nan 8.180 nan 0.000 0.484 202 S N 1.009 116.959 115.700 0.416 0.000 2.368 202 S HA -0.214 4.215 4.470 -0.069 0.000 0.225 202 S C 1.811 176.534 174.600 0.204 0.000 1.030 202 S CA 1.753 60.162 58.200 0.348 0.000 0.999 202 S CB -0.634 62.728 63.200 0.270 0.000 0.844 202 S HN 0.273 nan 8.310 nan 0.000 0.459 203 I N 1.862 122.517 120.570 0.140 0.000 2.151 203 I HA -0.288 3.840 4.170 -0.069 0.000 0.243 203 I C 2.759 178.974 176.117 0.164 0.000 1.080 203 I CA 1.277 62.643 61.300 0.110 0.000 1.339 203 I CB -0.603 37.444 38.000 0.079 0.000 1.039 203 I HN 0.286 nan 8.210 nan 0.000 0.409 204 A N -0.043 122.846 122.820 0.115 0.000 1.908 204 A HA -0.256 4.023 4.320 -0.069 0.000 0.218 204 A C 2.463 180.049 177.584 0.004 0.000 1.181 204 A CA 2.035 54.121 52.037 0.081 0.000 0.627 204 A CB -1.281 17.641 19.000 -0.130 0.000 0.818 204 A HN 0.569 nan 8.150 nan 0.000 0.445 205 C N -0.753 118.535 119.300 -0.020 0.000 2.429 205 C HA -0.085 4.333 4.460 -0.069 0.000 0.277 205 C C 2.567 177.684 174.990 0.212 0.000 1.262 205 C CA 0.978 60.031 59.018 0.059 0.000 1.733 205 C CB -1.381 26.503 27.740 0.241 0.000 2.010 205 C HN 0.634 nan 8.230 nan 0.000 0.483 206 I N -0.576 120.164 120.570 0.284 0.000 2.226 206 I HA -0.215 3.913 4.170 -0.069 0.000 0.245 206 I C 2.507 178.777 176.117 0.255 0.000 1.100 206 I CA 1.527 62.972 61.300 0.242 0.000 1.374 206 I CB -0.463 37.596 38.000 0.098 0.000 1.057 206 I HN 0.512 nan 8.210 nan 0.000 0.413 207 W N 2.141 123.458 121.300 0.028 0.000 2.354 207 W HA -0.203 4.415 4.660 -0.071 0.000 0.315 207 W C 2.606 179.115 176.519 -0.016 0.000 1.206 207 W CA 1.602 58.957 57.345 0.017 0.000 1.290 207 W CB -0.821 28.636 29.460 -0.005 0.000 1.152 207 W HN 0.123 nan 8.180 nan 0.000 0.489 208 A N 0.193 122.962 122.820 -0.085 0.000 1.917 208 A HA -0.303 3.976 4.320 -0.069 0.000 0.219 208 A C 2.035 179.549 177.584 -0.117 0.000 1.182 208 A CA 2.270 54.153 52.037 -0.258 0.000 0.633 208 A CB -1.157 17.631 19.000 -0.353 0.000 0.819 208 A HN 0.517 nan 8.150 nan 0.000 0.448 209 E N -0.732 119.463 120.200 -0.010 0.000 2.077 209 E HA -0.186 4.122 4.350 -0.069 0.000 0.193 209 E C 2.090 178.738 176.600 0.081 0.000 0.989 209 E CA 1.391 57.813 56.400 0.038 0.000 0.800 209 E CB -0.205 29.582 29.700 0.146 0.000 0.746 209 E HN 0.670 nan 8.360 nan 0.000 0.452 210 M N 0.095 119.784 119.600 0.148 0.000 2.149 210 M HA -0.197 4.242 4.480 -0.069 0.000 0.261 210 M C 2.215 178.596 176.300 0.135 0.000 1.064 210 M CA 1.302 56.713 55.300 0.185 0.000 1.102 210 M CB -0.181 32.584 32.600 0.275 0.000 1.369 210 M HN 0.222 nan 8.290 nan 0.000 0.408 211 L N -0.867 120.408 121.223 0.087 0.000 2.068 211 L HA -0.089 4.210 4.340 -0.069 0.000 0.204 211 L C 2.335 179.196 176.870 -0.016 0.000 1.076 211 L CA 0.973 55.830 54.840 0.029 0.000 0.753 211 L CB -0.344 41.681 42.059 -0.058 0.000 0.910 211 L HN 0.311 nan 8.230 nan 0.000 0.439 212 M N -1.001 118.567 119.600 -0.053 0.000 2.514 212 M HA 0.031 4.469 4.480 -0.069 0.000 0.258 212 M C 0.347 176.622 176.300 -0.041 0.000 1.119 212 M CA 0.347 55.604 55.300 -0.071 0.000 1.111 212 M CB 0.352 32.875 32.600 -0.128 0.000 1.390 212 M HN -0.002 nan 8.290 nan 0.000 0.475 213 K N -0.414 119.982 120.400 -0.006 0.000 3.472 213 K HA -0.148 4.130 4.320 -0.069 0.000 0.315 213 K C 0.159 176.754 176.600 -0.008 0.000 1.320 213 K CA 1.196 57.491 56.287 0.013 0.000 0.962 213 K CB -2.543 29.965 32.500 0.013 0.000 1.251 213 K HN 0.472 nan 8.250 nan 0.000 0.443 214 T N -0.188 114.336 114.554 -0.051 0.000 2.883 214 T HA 0.546 4.854 4.350 -0.069 0.000 0.301 214 T C -2.948 171.661 174.700 -0.153 0.000 1.158 214 T CA -1.755 60.285 62.100 -0.099 0.000 1.007 214 T CB 2.263 71.055 68.868 -0.126 0.000 1.186 214 T HN -0.265 nan 8.240 nan 0.000 0.499 215 P HA 0.199 nan 4.420 nan 0.000 0.271 215 P C 0.597 177.664 177.300 -0.388 0.000 1.218 215 P CA -0.494 62.411 63.100 -0.325 0.000 0.780 215 P CB 0.516 31.812 31.700 -0.672 0.000 0.901 216 L N 2.865 123.837 121.223 -0.419 0.000 2.093 216 L HA 0.078 4.376 4.340 -0.069 0.000 0.208 216 L C 0.199 176.632 176.870 -0.730 0.000 1.085 216 L CA 1.990 56.431 54.840 -0.664 0.000 0.755 216 L CB -0.552 40.958 42.059 -0.915 0.000 0.904 216 L HN 0.215 nan 8.230 nan 0.000 0.435 217 F N 0.980 120.765 119.950 -0.275 0.000 2.660 217 F HA 0.412 4.896 4.527 -0.072 0.000 0.352 217 F C -2.235 173.326 175.800 -0.398 0.000 1.257 217 F CA -2.428 55.431 58.000 -0.236 0.000 1.200 217 F CB 0.536 39.483 39.000 -0.089 0.000 1.473 217 F HN -0.017 nan 8.300 nan 0.000 0.561 218 P HA 0.214 nan 4.420 nan 0.000 0.219 218 P C 0.550 177.660 177.300 -0.317 0.000 1.847 218 P CA 0.131 62.659 63.100 -0.953 0.000 1.059 218 P CB 0.630 31.792 31.700 -0.898 0.000 1.900 219 G N 1.979 110.789 108.800 0.016 0.000 2.539 219 G HA2 0.237 4.156 3.960 -0.069 0.000 0.258 219 G HA3 0.237 4.156 3.960 -0.069 0.000 0.258 219 G C 0.337 175.411 174.900 0.292 0.000 1.202 219 G CA -0.408 44.778 45.100 0.144 0.000 0.851 219 G HN 0.324 nan 8.290 nan 0.000 0.556 220 D N -2.283 118.203 120.400 0.144 0.000 2.469 220 D HA 0.180 4.778 4.640 -0.069 0.000 0.215 220 D C 0.608 176.936 176.300 0.046 0.000 1.154 220 D CA 0.259 54.334 54.000 0.124 0.000 0.832 220 D CB 0.246 41.101 40.800 0.092 0.000 1.008 220 D HN 0.520 nan 8.370 nan 0.000 0.506 221 S N -1.653 114.057 115.700 0.018 0.000 2.595 221 S HA 0.260 4.689 4.470 -0.069 0.000 0.270 221 S C 0.369 174.943 174.600 -0.043 0.000 1.145 221 S CA -0.839 57.347 58.200 -0.024 0.000 0.825 221 S CB 1.259 64.426 63.200 -0.056 0.000 1.107 221 S HN -0.126 nan 8.310 nan 0.000 0.461 222 E N 0.432 120.603 120.200 -0.049 0.000 2.077 222 E HA -0.068 4.240 4.350 -0.069 0.000 0.193 222 E C 1.472 178.009 176.600 -0.105 0.000 0.989 222 E CA 1.596 57.962 56.400 -0.057 0.000 0.800 222 E CB -0.398 29.282 29.700 -0.033 0.000 0.746 222 E HN 0.628 nan 8.360 nan 0.000 0.452 223 I N 1.200 121.689 120.570 -0.135 0.000 2.252 223 I HA -0.220 3.908 4.170 -0.069 0.000 0.245 223 I C 2.245 178.112 176.117 -0.417 0.000 1.102 223 I CA 1.115 62.269 61.300 -0.244 0.000 1.385 223 I CB -0.116 37.729 38.000 -0.258 0.000 1.064 223 I HN 0.027 nan 8.210 nan 0.000 0.414 224 D N 0.327 120.538 120.400 -0.315 0.000 2.178 224 D HA -0.254 4.344 4.640 -0.069 0.000 0.201 224 D C 2.094 178.318 176.300 -0.128 0.000 0.980 224 D CA 1.201 55.060 54.000 -0.236 0.000 0.842 224 D CB 0.099 40.829 40.800 -0.115 0.000 0.948 224 D HN 0.170 nan 8.370 nan 0.000 0.472 225 Q N -0.013 119.716 119.800 -0.119 0.000 2.020 225 Q HA -0.061 4.237 4.340 -0.069 0.000 0.202 225 Q C 2.248 178.087 176.000 -0.269 0.000 0.982 225 Q CA 1.358 57.095 55.803 -0.111 0.000 0.838 225 Q CB -0.490 28.212 28.738 -0.059 0.000 0.899 225 Q HN 0.391 nan 8.270 nan 0.000 0.423 226 L N -0.483 120.527 121.223 -0.355 0.000 2.013 226 L HA -0.217 4.081 4.340 -0.069 0.000 0.212 226 L C 2.230 178.601 176.870 -0.832 0.000 1.073 226 L CA 1.237 55.643 54.840 -0.723 0.000 0.753 226 L CB -0.582 41.083 42.059 -0.658 0.000 0.890 226 L HN 0.264 nan 8.230 nan 0.000 0.432 227 F N 0.459 120.034 119.950 -0.625 0.000 2.095 227 F HA -0.245 4.241 4.527 -0.068 0.000 0.298 227 F C 2.574 178.057 175.800 -0.529 0.000 1.104 227 F CA 1.187 58.897 58.000 -0.484 0.000 1.232 227 F CB -0.785 38.122 39.000 -0.156 0.000 0.987 227 F HN -0.007 nan 8.300 nan 0.000 0.475 228 K N 0.295 120.602 120.400 -0.155 0.000 2.063 228 K HA -0.148 4.131 4.320 -0.069 0.000 0.208 228 K C 2.262 178.787 176.600 -0.126 0.000 1.048 228 K CA 1.310 57.548 56.287 -0.081 0.000 0.928 228 K CB -0.880 31.645 32.500 0.040 0.000 0.713 228 K HN 0.316 nan 8.250 nan 0.000 0.442 229 I N 0.196 120.475 120.570 -0.484 0.000 2.133 229 I HA -0.256 3.873 4.170 -0.069 0.000 0.238 229 I C 2.132 178.115 176.117 -0.224 0.000 1.074 229 I CA 1.073 61.942 61.300 -0.717 0.000 1.342 229 I CB -0.377 37.150 38.000 -0.789 0.000 1.053 229 I HN -0.065 nan 8.210 nan 0.000 0.404 230 F N 1.432 121.175 119.950 -0.344 0.000 2.161 230 F HA -0.210 4.277 4.527 -0.067 0.000 0.300 230 F C 2.497 177.990 175.800 -0.512 0.000 1.089 230 F CA 1.097 58.869 58.000 -0.379 0.000 1.282 230 F CB -1.291 37.396 39.000 -0.522 0.000 1.010 230 F HN 0.171 nan 8.300 nan 0.000 0.485 231 E N -0.102 119.769 120.200 -0.548 0.000 2.097 231 E HA -0.178 4.131 4.350 -0.069 0.000 0.196 231 E C 2.329 178.902 176.600 -0.045 0.000 1.000 231 E CA 1.669 57.840 56.400 -0.382 0.000 0.804 231 E CB -0.206 29.332 29.700 -0.270 0.000 0.740 231 E HN 0.201 nan 8.360 nan 0.000 0.454 232 V N 0.403 120.347 119.914 0.049 0.000 2.426 232 V HA -0.117 3.962 4.120 -0.069 0.000 0.242 232 V C 1.967 178.133 176.094 0.120 0.000 1.036 232 V CA 1.137 63.505 62.300 0.115 0.000 1.044 232 V CB -0.132 31.833 31.823 0.238 0.000 0.688 232 V HN 0.229 nan 8.190 nan 0.000 0.462 233 L N -0.084 121.235 121.223 0.159 0.000 2.567 233 L HA 0.491 4.790 4.340 -0.069 0.000 0.225 233 L C 1.041 178.004 176.870 0.155 0.000 1.119 233 L CA 0.652 55.592 54.840 0.167 0.000 0.871 233 L CB -0.334 41.862 42.059 0.228 0.000 1.036 233 L HN 0.533 nan 8.230 nan 0.000 0.459 234 G N 1.047 109.939 108.800 0.152 0.000 2.699 234 G HA2 -0.190 3.728 3.960 -0.069 0.000 0.686 234 G HA3 -0.190 3.728 3.960 -0.069 0.000 0.686 234 G C -1.151 173.805 174.900 0.093 0.000 1.301 234 G CA -0.826 44.356 45.100 0.138 0.000 0.816 234 G HN -0.026 nan 8.290 nan 0.000 0.595 235 L N 3.157 124.377 121.223 -0.005 0.000 2.331 235 L HA 0.620 4.918 4.340 -0.069 0.000 0.278 235 L C -1.044 175.782 176.870 -0.072 0.000 1.106 235 L CA -1.283 53.388 54.840 -0.282 0.000 0.824 235 L CB 0.579 42.506 42.059 -0.221 0.000 1.142 235 L HN 0.603 nan 8.230 nan 0.000 0.443 236 P HA 0.286 nan 4.420 nan 0.000 0.274 236 P C -1.666 175.651 177.300 0.028 0.000 1.246 236 P CA -0.291 62.868 63.100 0.098 0.000 0.795 236 P CB 0.923 32.767 31.700 0.240 0.000 1.006 237 D N -1.703 118.690 120.400 -0.011 0.000 2.732 237 D HA 0.182 4.781 4.640 -0.069 0.000 0.292 237 D C 0.011 176.241 176.300 -0.117 0.000 1.135 237 D CA -0.478 53.467 54.000 -0.091 0.000 1.071 237 D CB -0.211 40.578 40.800 -0.018 0.000 1.457 237 D HN 0.068 nan 8.370 nan 0.000 0.547 238 D N -1.068 119.250 120.400 -0.137 0.000 2.363 238 D HA 0.019 4.618 4.640 -0.069 0.000 0.226 238 D C 0.890 177.171 176.300 -0.030 0.000 1.020 238 D CA 0.727 54.655 54.000 -0.120 0.000 0.892 238 D CB 0.256 40.971 40.800 -0.141 0.000 0.900 238 D HN 0.385 nan 8.370 nan 0.000 0.531 239 T N -0.632 113.920 114.554 -0.003 0.000 2.925 239 T HA -0.086 4.222 4.350 -0.069 0.000 0.245 239 T C 2.190 176.926 174.700 0.059 0.000 1.025 239 T CA 1.479 63.593 62.100 0.024 0.000 1.149 239 T CB -0.153 68.726 68.868 0.019 0.000 0.866 239 T HN 0.247 nan 8.240 nan 0.000 0.437 240 T N -1.671 112.930 114.554 0.077 0.000 2.915 240 T HA -0.108 4.200 4.350 -0.069 0.000 0.269 240 T C 0.456 175.279 174.700 0.206 0.000 1.071 240 T CA 0.617 62.788 62.100 0.119 0.000 1.132 240 T CB -0.108 68.835 68.868 0.125 0.000 0.878 240 T HN 0.439 nan 8.240 nan 0.000 0.479 241 W N 2.423 123.697 121.300 -0.044 0.000 2.183 241 W HA 0.486 5.103 4.660 -0.071 0.000 0.289 241 W C -3.445 173.018 176.519 -0.094 0.000 1.029 241 W CA -3.554 53.758 57.345 -0.055 0.000 1.264 241 W CB 0.816 30.245 29.460 -0.051 0.000 1.232 241 W HN -0.041 nan 8.180 nan 0.000 0.311 242 P HA 0.213 nan 4.420 nan 0.000 0.260 242 P C 0.947 178.283 177.300 0.060 0.000 1.185 242 P CA 2.717 65.865 63.100 0.080 0.000 0.763 242 P CB 0.593 32.337 31.700 0.074 0.000 0.776 243 G N 2.043 110.777 108.800 -0.109 0.000 2.213 243 G HA2 -0.315 3.603 3.960 -0.069 0.000 0.236 243 G HA3 -0.315 3.603 3.960 -0.069 0.000 0.236 243 G C 1.018 175.668 174.900 -0.416 0.000 0.991 243 G CA 0.123 45.118 45.100 -0.175 0.000 0.629 243 G HN 0.501 nan 8.290 nan 0.000 0.517 244 V N 1.933 121.394 119.914 -0.755 0.000 2.392 244 V HA -0.140 3.938 4.120 -0.069 0.000 0.249 244 V C 3.008 178.430 176.094 -1.120 0.000 1.059 244 V CA 3.939 65.478 62.300 -1.269 0.000 1.051 244 V CB -0.546 30.232 31.823 -1.741 0.000 0.658 244 V HN 1.087 nan 8.190 nan 0.000 0.455 245 T N -2.166 111.719 114.554 -1.115 0.000 3.072 245 T HA 0.136 4.444 4.350 -0.069 0.000 0.266 245 T C 1.505 175.903 174.700 -0.504 0.000 1.127 245 T CA 0.972 62.322 62.100 -1.251 0.000 1.107 245 T CB -0.169 68.208 68.868 -0.819 0.000 0.910 245 T HN 0.578 nan 8.240 nan 0.000 0.513 246 A N 0.573 123.186 122.820 -0.346 0.000 2.308 246 A HA 0.530 4.809 4.320 -0.069 0.000 0.217 246 A C 0.901 178.429 177.584 -0.094 0.000 1.216 246 A CA -0.420 51.523 52.037 -0.157 0.000 0.864 246 A CB -0.259 18.663 19.000 -0.130 0.000 0.902 246 A HN 0.529 nan 8.150 nan 0.000 0.499 247 L N 0.023 121.174 121.223 -0.120 0.000 2.461 247 L HA 0.111 4.410 4.340 -0.069 0.000 0.272 247 L C -1.311 175.592 176.870 0.054 0.000 1.197 247 L CA -1.455 53.366 54.840 -0.031 0.000 0.836 247 L CB 0.574 42.597 42.059 -0.059 0.000 1.105 247 L HN 0.068 nan 8.230 nan 0.000 0.477 248 P HA -0.156 nan 4.420 nan 0.000 0.216 248 P C 0.302 177.644 177.300 0.070 0.000 1.150 248 P CA 1.347 64.477 63.100 0.049 0.000 0.843 248 P CB 0.186 31.907 31.700 0.036 0.000 0.787 249 D N -3.187 117.276 120.400 0.105 0.000 2.424 249 D HA -0.000 4.598 4.640 -0.069 0.000 0.220 249 D C 0.178 176.574 176.300 0.160 0.000 1.150 249 D CA -0.218 53.846 54.000 0.105 0.000 0.831 249 D CB -0.134 40.726 40.800 0.101 0.000 0.981 249 D HN 0.255 nan 8.370 nan 0.000 0.500 250 W N 2.559 123.851 121.300 -0.013 0.000 2.193 250 W HA 0.059 4.676 4.660 -0.071 0.000 0.338 250 W C -0.366 175.959 176.519 -0.324 0.000 1.310 250 W CA 0.242 57.558 57.345 -0.050 0.000 1.243 250 W CB 0.708 30.123 29.460 -0.075 0.000 1.165 250 W HN -0.304 nan 8.180 nan 0.000 0.566 251 K N 4.188 123.560 120.400 -1.715 0.000 2.394 251 K HA 0.204 4.482 4.320 -0.069 0.000 0.260 251 K C 0.986 176.798 176.600 -1.313 0.000 0.967 251 K CA -0.146 55.312 56.287 -1.382 0.000 0.855 251 K CB 1.625 33.228 32.500 -1.495 0.000 1.101 251 K HN 0.615 nan 8.250 nan 0.000 0.433 252 Q N 0.985 120.467 119.800 -0.530 0.000 2.364 252 Q HA -0.111 4.188 4.340 -0.069 0.000 0.209 252 Q C 1.585 177.451 176.000 -0.224 0.000 0.977 252 Q CA 2.182 57.873 55.803 -0.187 0.000 0.885 252 Q CB -0.552 28.182 28.738 -0.008 0.000 0.941 252 Q HN 0.716 nan 8.270 nan 0.000 0.464 253 S N -1.152 114.353 115.700 -0.324 0.000 2.605 253 S HA 0.298 4.726 4.470 -0.069 0.000 0.217 253 S C 0.137 174.653 174.600 -0.141 0.000 0.958 253 S CA -0.695 57.389 58.200 -0.194 0.000 0.919 253 S CB -0.373 62.737 63.200 -0.149 0.000 0.780 253 S HN 0.375 nan 8.310 nan 0.000 0.507 254 F N 3.646 123.435 119.950 -0.268 0.000 2.602 254 F HA 0.332 4.818 4.527 -0.070 0.000 0.367 254 F C -1.960 173.662 175.800 -0.296 0.000 1.126 254 F CA -2.271 55.572 58.000 -0.261 0.000 1.321 254 F CB -0.541 38.199 39.000 -0.435 0.000 1.094 254 F HN 0.079 nan 8.300 nan 0.000 0.594 255 P HA 0.003 nan 4.420 nan 0.000 0.269 255 P C -0.449 176.543 177.300 -0.513 0.000 1.209 255 P CA -0.185 62.614 63.100 -0.502 0.000 0.776 255 P CB 0.435 31.536 31.700 -0.999 0.000 0.876 256 K N 3.057 123.231 120.400 -0.377 0.000 2.480 256 K HA 0.195 4.474 4.320 -0.069 0.000 0.241 256 K C -0.214 176.259 176.600 -0.211 0.000 1.261 256 K CA -0.199 55.961 56.287 -0.212 0.000 1.193 256 K CB -1.097 31.331 32.500 -0.121 0.000 1.598 256 K HN 0.380 nan 8.250 nan 0.000 0.278 257 F N 0.876 120.754 119.950 -0.120 0.000 2.608 257 F HA -0.018 4.468 4.527 -0.068 0.000 0.380 257 F C 1.885 177.658 175.800 -0.045 0.000 1.083 257 F CA 0.355 58.307 58.000 -0.079 0.000 1.266 257 F CB 0.476 39.435 39.000 -0.068 0.000 1.076 257 F HN 0.220 nan 8.300 nan 0.000 0.574 258 R N 1.831 122.426 120.500 0.157 0.000 2.100 258 R HA 0.273 4.571 4.340 -0.069 0.000 0.220 258 R C 0.472 176.837 176.300 0.107 0.000 1.091 258 R CA 0.497 56.655 56.100 0.097 0.000 0.986 258 R CB -0.131 30.205 30.300 0.060 0.000 0.888 258 R HN 0.908 nan 8.270 nan 0.000 0.444 259 G N 1.161 110.041 108.800 0.132 0.000 3.444 259 G HA2 -0.148 3.770 3.960 -0.069 0.000 0.685 259 G HA3 -0.148 3.770 3.960 -0.069 0.000 0.685 259 G C -0.230 174.712 174.900 0.071 0.000 1.145 259 G CA -0.587 44.574 45.100 0.102 0.000 0.973 259 G HN 0.093 nan 8.290 nan 0.000 0.525 260 K N 0.461 120.896 120.400 0.058 0.000 2.152 260 K HA 0.093 4.371 4.320 -0.069 0.000 0.206 260 K C 1.535 178.144 176.600 0.014 0.000 1.048 260 K CA 1.620 57.925 56.287 0.031 0.000 0.933 260 K CB -0.266 32.244 32.500 0.016 0.000 0.721 260 K HN 2.246 nan 8.250 nan 0.000 0.447 261 T N -3.457 111.109 114.554 0.020 0.000 0.541 261 T HA -0.134 4.175 4.350 -0.069 0.000 0.774 261 T C 0.534 175.216 174.700 -0.029 0.000 0.992 261 T CA -0.076 62.027 62.100 0.005 0.000 4.077 261 T CB -1.033 67.833 68.868 -0.003 0.000 2.303 261 T HN 0.056 nan 8.240 nan 0.000 0.398 262 L N 1.650 122.844 121.223 -0.048 0.000 2.079 262 L HA -0.054 4.244 4.340 -0.069 0.000 0.210 262 L C 2.976 179.775 176.870 -0.119 0.000 1.081 262 L CA 2.191 56.966 54.840 -0.109 0.000 0.752 262 L CB -0.515 41.459 42.059 -0.141 0.000 0.896 262 L HN 0.863 nan 8.230 nan 0.000 0.433 263 K N 0.489 120.836 120.400 -0.089 0.000 2.044 263 K HA -0.264 4.014 4.320 -0.069 0.000 0.210 263 K C 2.350 178.904 176.600 -0.076 0.000 1.049 263 K CA 1.716 57.953 56.287 -0.082 0.000 0.927 263 K CB -0.056 32.412 32.500 -0.054 0.000 0.713 263 K HN 0.093 nan 8.250 nan 0.000 0.443 264 R N -0.079 120.385 120.500 -0.061 0.000 2.092 264 R HA -0.063 4.236 4.340 -0.069 0.000 0.231 264 R C 1.966 178.222 176.300 -0.072 0.000 1.119 264 R CA 1.124 57.192 56.100 -0.054 0.000 0.970 264 R CB 0.059 30.338 30.300 -0.035 0.000 0.864 264 R HN 0.065 nan 8.270 nan 0.000 0.440 265 V N 0.595 120.452 119.914 -0.094 0.000 2.488 265 V HA -0.122 3.956 4.120 -0.069 0.000 0.246 265 V C 1.090 177.099 176.094 -0.142 0.000 1.046 265 V CA 1.586 63.813 62.300 -0.121 0.000 1.053 265 V CB 0.058 31.789 31.823 -0.154 0.000 0.679 265 V HN 0.485 nan 8.190 nan 0.000 0.458 266 L N -2.742 118.386 121.223 -0.158 0.000 3.635 266 L HA 0.585 4.884 4.340 -0.069 0.000 0.338 266 L C 1.540 178.313 176.870 -0.162 0.000 1.275 266 L CA 0.792 55.527 54.840 -0.174 0.000 1.092 266 L CB -0.816 41.097 42.059 -0.243 0.000 1.465 266 L HN -0.047 nan 8.230 nan 0.000 0.625 267 G N 0.770 109.491 108.800 -0.132 0.000 2.462 267 G HA2 -0.108 3.810 3.960 -0.069 0.000 0.220 267 G HA3 -0.108 3.810 3.960 -0.069 0.000 0.220 267 G C 1.487 176.337 174.900 -0.083 0.000 1.121 267 G CA 1.041 46.074 45.100 -0.111 0.000 0.758 267 G HN 0.583 nan 8.290 nan 0.000 0.559 268 A N 0.246 123.022 122.820 -0.073 0.000 2.076 268 A HA 0.145 4.423 4.320 -0.069 0.000 0.220 268 A C 2.145 179.700 177.584 -0.048 0.000 1.160 268 A CA 0.969 52.974 52.037 -0.053 0.000 0.653 268 A CB -0.202 18.768 19.000 -0.050 0.000 0.801 268 A HN 0.390 nan 8.150 nan 0.000 0.455 269 L N -1.616 119.566 121.223 -0.069 0.000 2.640 269 L HA 0.355 4.654 4.340 -0.069 0.000 0.230 269 L C -0.401 176.450 176.870 -0.033 0.000 1.123 269 L CA -0.132 54.677 54.840 -0.052 0.000 0.900 269 L CB 0.416 42.428 42.059 -0.078 0.000 1.146 269 L HN 0.250 nan 8.230 nan 0.000 0.484 270 L N -0.001 121.195 121.223 -0.046 0.000 2.482 270 L HA 0.337 4.635 4.340 -0.069 0.000 0.263 270 L C -0.820 176.047 176.870 -0.004 0.000 0.957 270 L CA -0.703 54.120 54.840 -0.029 0.000 0.836 270 L CB 1.735 43.692 42.059 -0.170 0.000 1.324 270 L HN 0.006 nan 8.230 nan 0.000 0.406 271 D N 0.829 121.271 120.400 0.070 0.000 2.393 271 D HA 0.079 4.677 4.640 -0.069 0.000 0.246 271 D C 0.313 176.629 176.300 0.027 0.000 1.275 271 D CA -0.044 53.993 54.000 0.062 0.000 0.979 271 D CB 0.624 41.489 40.800 0.107 0.000 1.101 271 D HN 0.484 nan 8.370 nan 0.000 0.505 272 D N -0.871 119.549 120.400 0.034 0.000 2.183 272 D HA -0.106 4.492 4.640 -0.069 0.000 0.203 272 D C 1.611 177.934 176.300 0.037 0.000 0.969 272 D CA 0.863 54.873 54.000 0.018 0.000 0.842 272 D CB -0.059 40.757 40.800 0.026 0.000 0.957 272 D HN 0.568 nan 8.370 nan 0.000 0.484 273 E N 0.160 120.425 120.200 0.109 0.000 2.072 273 E HA -0.079 4.229 4.350 -0.069 0.000 0.191 273 E C 2.147 178.723 176.600 -0.041 0.000 0.985 273 E CA 0.941 57.458 56.400 0.195 0.000 0.801 273 E CB -0.132 29.808 29.700 0.401 0.000 0.750 273 E HN 0.246 nan 8.360 nan 0.000 0.452 274 G N 1.198 109.843 108.800 -0.260 0.000 2.421 274 G HA2 -0.261 3.658 3.960 -0.069 0.000 0.216 274 G HA3 -0.261 3.658 3.960 -0.069 0.000 0.216 274 G C 1.504 176.140 174.900 -0.440 0.000 1.171 274 G CA 0.506 45.129 45.100 -0.794 0.000 0.775 274 G HN 0.142 nan 8.290 nan 0.000 0.543 275 L N 1.192 122.245 121.223 -0.283 0.000 2.013 275 L HA -0.111 4.188 4.340 -0.069 0.000 0.212 275 L C 2.308 179.066 176.870 -0.187 0.000 1.073 275 L CA 2.669 57.361 54.840 -0.246 0.000 0.753 275 L CB -0.726 41.243 42.059 -0.151 0.000 0.890 275 L HN 0.365 nan 8.230 nan 0.000 0.432 276 D N -1.597 118.740 120.400 -0.105 0.000 2.144 276 D HA -0.217 4.381 4.640 -0.069 0.000 0.200 276 D C 2.127 178.371 176.300 -0.094 0.000 0.978 276 D CA 1.059 55.045 54.000 -0.024 0.000 0.833 276 D CB -0.072 40.800 40.800 0.120 0.000 0.961 276 D HN 0.237 nan 8.370 nan 0.000 0.470 277 L N 0.185 121.216 121.223 -0.320 0.000 1.994 277 L HA -0.038 4.260 4.340 -0.069 0.000 0.208 277 L C 2.139 178.945 176.870 -0.106 0.000 1.071 277 L CA 1.522 56.106 54.840 -0.426 0.000 0.745 277 L CB -1.136 40.554 42.059 -0.615 0.000 0.892 277 L HN 0.263 nan 8.230 nan 0.000 0.431 278 L N -0.930 120.217 121.223 -0.127 0.000 2.017 278 L HA -0.194 4.105 4.340 -0.069 0.000 0.208 278 L C 2.328 179.106 176.870 -0.154 0.000 1.073 278 L CA 2.462 57.187 54.840 -0.191 0.000 0.745 278 L CB -1.030 40.655 42.059 -0.624 0.000 0.894 278 L HN 0.364 nan 8.230 nan 0.000 0.432 279 T N -0.107 114.360 114.554 -0.145 0.000 2.759 279 T HA -0.201 4.107 4.350 -0.069 0.000 0.269 279 T C 1.877 176.560 174.700 -0.029 0.000 1.042 279 T CA 1.369 63.420 62.100 -0.081 0.000 1.140 279 T CB -0.598 68.234 68.868 -0.060 0.000 0.864 279 T HN 0.538 nan 8.240 nan 0.000 0.455 280 A N 1.081 123.893 122.820 -0.013 0.000 1.969 280 A HA 0.073 4.352 4.320 -0.069 0.000 0.218 280 A C 2.240 179.848 177.584 0.040 0.000 1.169 280 A CA 1.148 53.202 52.037 0.027 0.000 0.635 280 A CB -0.596 18.435 19.000 0.051 0.000 0.810 280 A HN 0.486 nan 8.150 nan 0.000 0.445 281 M N -1.015 118.601 119.600 0.027 0.000 2.492 281 M HA 0.161 4.599 4.480 -0.069 0.000 0.262 281 M C 0.623 176.934 176.300 0.018 0.000 1.090 281 M CA 0.821 56.150 55.300 0.049 0.000 1.110 281 M CB 0.041 32.679 32.600 0.064 0.000 1.407 281 M HN 0.217 nan 8.290 nan 0.000 0.470 282 L N 0.267 121.462 121.223 -0.046 0.000 2.984 282 L HA 0.194 4.492 4.340 -0.069 0.000 0.246 282 L C 0.068 177.023 176.870 0.141 0.000 1.268 282 L CA -0.385 54.384 54.840 -0.118 0.000 1.054 282 L CB 0.026 41.903 42.059 -0.303 0.000 1.393 282 L HN 0.048 nan 8.230 nan 0.000 0.532 283 E N 0.698 120.983 120.200 0.143 0.000 2.376 283 E HA 0.021 4.329 4.350 -0.069 0.000 0.266 283 E C 0.810 177.489 176.600 0.133 0.000 1.009 283 E CA 0.185 56.650 56.400 0.107 0.000 0.902 283 E CB 1.475 31.193 29.700 0.031 0.000 0.972 283 E HN 0.339 nan 8.360 nan 0.000 0.439 284 M N 0.983 120.623 119.600 0.067 0.000 2.200 284 M HA -0.105 4.334 4.480 -0.069 0.000 0.265 284 M C 0.767 176.526 176.300 -0.901 0.000 1.066 284 M CA 0.751 55.978 55.300 -0.121 0.000 1.127 284 M CB 0.080 32.773 32.600 0.155 0.000 1.379 284 M HN 0.300 nan 8.290 nan 0.000 0.420 285 D N 1.367 121.219 120.400 -0.914 0.000 2.358 285 D HA 0.039 4.637 4.640 -0.069 0.000 0.258 285 D C -1.745 174.148 176.300 -0.678 0.000 1.223 285 D CA -1.947 51.236 54.000 -1.362 0.000 0.886 285 D CB 1.069 41.444 40.800 -0.708 0.000 1.120 285 D HN 0.030 nan 8.370 nan 0.000 0.482 286 P HA -0.161 nan 4.420 nan 0.000 0.220 286 P C 1.500 178.713 177.300 -0.145 0.000 1.148 286 P CA 0.817 63.759 63.100 -0.264 0.000 0.803 286 P CB -0.031 31.555 31.700 -0.189 0.000 0.782 287 V N -1.884 117.941 119.914 -0.149 0.000 2.970 287 V HA -0.042 4.037 4.120 -0.069 0.000 0.260 287 V C 1.791 177.855 176.094 -0.050 0.000 1.100 287 V CA 1.367 63.627 62.300 -0.068 0.000 1.122 287 V CB -1.357 30.443 31.823 -0.038 0.000 0.721 287 V HN 0.027 nan 8.190 nan 0.000 0.483 288 K N 0.171 120.525 120.400 -0.076 0.000 2.393 288 K HA 0.214 4.493 4.320 -0.069 0.000 0.193 288 K C 1.056 177.654 176.600 -0.005 0.000 1.026 288 K CA -0.250 56.018 56.287 -0.032 0.000 1.064 288 K CB 0.127 32.606 32.500 -0.036 0.000 0.833 288 K HN 0.394 nan 8.250 nan 0.000 0.521 289 R N 2.027 122.524 120.500 -0.005 0.000 2.442 289 R HA 0.149 4.447 4.340 -0.069 0.000 0.291 289 R C 0.002 176.338 176.300 0.061 0.000 1.069 289 R CA -0.148 55.978 56.100 0.044 0.000 1.022 289 R CB 0.367 30.709 30.300 0.071 0.000 0.976 289 R HN 0.113 nan 8.270 nan 0.000 0.443 290 I N 3.413 124.028 120.570 0.075 0.000 2.845 290 I HA -0.118 4.011 4.170 -0.069 0.000 0.296 290 I C 0.363 176.539 176.117 0.098 0.000 1.216 290 I CA 0.538 61.890 61.300 0.086 0.000 1.438 290 I CB 0.651 38.709 38.000 0.097 0.000 1.342 290 I HN 0.788 nan 8.210 nan 0.000 0.577 291 S N 5.905 121.662 115.700 0.095 0.000 2.593 291 S HA 0.302 4.731 4.470 -0.069 0.000 0.269 291 S C 1.121 175.784 174.600 0.106 0.000 1.334 291 S CA -0.204 58.061 58.200 0.108 0.000 1.015 291 S CB 1.614 64.868 63.200 0.090 0.000 0.912 291 S HN 0.817 nan 8.310 nan 0.000 0.541 292 A N 1.738 124.626 122.820 0.113 0.000 1.908 292 A HA -0.121 4.157 4.320 -0.069 0.000 0.218 292 A C 2.173 179.768 177.584 0.017 0.000 1.181 292 A CA 1.804 53.863 52.037 0.036 0.000 0.627 292 A CB -0.905 18.071 19.000 -0.040 0.000 0.818 292 A HN 0.960 nan 8.150 nan 0.000 0.445 293 K N -0.413 120.010 120.400 0.039 0.000 2.002 293 K HA -0.204 4.074 4.320 -0.069 0.000 0.209 293 K C 1.657 178.296 176.600 0.066 0.000 1.048 293 K CA 1.680 57.988 56.287 0.035 0.000 0.930 293 K CB -0.286 32.238 32.500 0.039 0.000 0.714 293 K HN 0.412 nan 8.250 nan 0.000 0.438 294 N N 0.800 119.551 118.700 0.085 0.000 2.223 294 N HA -0.140 4.559 4.740 -0.069 0.000 0.185 294 N C 1.636 177.249 175.510 0.172 0.000 1.016 294 N CA 1.225 54.345 53.050 0.116 0.000 0.863 294 N CB -0.339 38.212 38.487 0.107 0.000 0.983 294 N HN 0.334 nan 8.380 nan 0.000 0.429 295 A N 1.224 124.137 122.820 0.154 0.000 1.877 295 A HA -0.056 4.223 4.320 -0.069 0.000 0.216 295 A C 2.355 180.119 177.584 0.300 0.000 1.186 295 A CA 0.898 53.060 52.037 0.209 0.000 0.620 295 A CB -0.754 18.328 19.000 0.136 0.000 0.822 295 A HN 0.217 nan 8.150 nan 0.000 0.443 296 L N -0.674 120.629 121.223 0.134 0.000 2.131 296 L HA -0.194 4.104 4.340 -0.069 0.000 0.210 296 L C 2.282 179.314 176.870 0.270 0.000 1.092 296 L CA 1.507 56.400 54.840 0.088 0.000 0.759 296 L CB -0.473 41.538 42.059 -0.079 0.000 0.903 296 L HN 0.468 nan 8.230 nan 0.000 0.435 297 E N -1.804 118.529 120.200 0.222 0.000 2.482 297 E HA -0.074 4.234 4.350 -0.069 0.000 0.196 297 E C 0.679 177.412 176.600 0.223 0.000 1.047 297 E CA -0.190 56.329 56.400 0.198 0.000 0.869 297 E CB 0.011 29.786 29.700 0.125 0.000 0.836 297 E HN 0.362 nan 8.360 nan 0.000 0.520 298 H N 1.141 120.338 119.070 0.211 0.000 2.948 298 H HA -0.024 4.491 4.556 -0.069 0.000 0.351 298 H C -1.661 173.745 175.328 0.130 0.000 1.079 298 H CA -1.045 55.097 56.048 0.157 0.000 1.407 298 H CB 1.131 30.983 29.762 0.150 0.000 1.373 298 H HN -0.122 nan 8.280 nan 0.000 0.605 299 P HA -0.160 nan 4.420 nan 0.000 0.223 299 P C 1.116 178.471 177.300 0.092 0.000 1.144 299 P CA 0.959 64.033 63.100 -0.044 0.000 0.783 299 P CB -0.254 31.398 31.700 -0.080 0.000 0.771 300 Y N -0.357 120.052 120.300 0.181 0.000 2.315 300 Y HA -0.132 4.376 4.550 -0.070 0.000 0.288 300 Y C 1.203 176.960 175.900 -0.239 0.000 1.154 300 Y CA 1.364 59.436 58.100 -0.046 0.000 1.229 300 Y CB -0.657 37.620 38.460 -0.304 0.000 0.980 300 Y HN -0.148 nan 8.280 nan 0.000 0.540 301 F N -0.971 119.012 119.950 0.055 0.000 2.639 301 F HA 0.193 4.678 4.527 -0.069 0.000 0.300 301 F C 1.796 177.641 175.800 0.075 0.000 1.109 301 F CA 0.240 58.222 58.000 -0.030 0.000 1.335 301 F CB -0.460 38.556 39.000 0.028 0.000 1.014 301 F HN 0.062 nan 8.300 nan 0.000 0.537 302 S N -1.933 113.717 115.700 -0.084 0.000 2.577 302 S HA 0.055 4.484 4.470 -0.069 0.000 0.219 302 S C 0.931 175.339 174.600 -0.320 0.000 0.962 302 S CA 0.029 58.102 58.200 -0.212 0.000 0.921 302 S CB -0.620 62.407 63.200 -0.290 0.000 0.789 302 S HN 0.374 nan 8.310 nan 0.000 0.497 303 H N 2.058 121.200 119.070 0.121 0.000 2.594 303 H HA 0.349 4.863 4.556 -0.069 0.000 0.279 303 H C 0.153 175.487 175.328 0.010 0.000 1.042 303 H CA -0.201 55.878 56.048 0.052 0.000 1.177 303 H CB -0.093 29.686 29.762 0.028 0.000 1.524 303 H HN 0.382 nan 8.280 nan 0.000 0.537 304 N N 2.119 120.833 118.700 0.024 0.000 2.708 304 N HA -0.156 4.542 4.740 -0.069 0.000 0.249 304 N C -0.459 174.977 175.510 -0.123 0.000 1.097 304 N CA 1.189 54.133 53.050 -0.177 0.000 0.710 304 N CB -1.040 37.369 38.487 -0.129 0.000 1.032 304 N HN 0.593 nan 8.380 nan 0.000 0.551 305 D N -0.242 120.184 120.400 0.042 0.000 2.587 305 D HA 0.242 4.840 4.640 -0.069 0.000 0.233 305 D C 0.338 176.730 176.300 0.155 0.000 1.213 305 D CA -0.336 53.705 54.000 0.069 0.000 0.827 305 D CB -0.609 40.243 40.800 0.086 0.000 1.006 305 D HN 0.448 nan 8.370 nan 0.000 0.490 306 F N -2.026 117.872 119.950 -0.086 0.000 2.713 306 F HA 0.524 5.009 4.527 -0.069 0.000 0.311 306 F C -1.592 174.128 175.800 -0.133 0.000 1.141 306 F CA -1.330 56.609 58.000 -0.101 0.000 0.939 306 F CB 1.057 40.006 39.000 -0.085 0.000 1.325 306 F HN -0.366 nan 8.300 nan 0.000 0.453 307 D N 3.793 124.164 120.400 -0.048 0.000 2.373 307 D HA 0.335 4.934 4.640 -0.069 0.000 0.227 307 D C -2.451 173.849 176.300 0.001 0.000 1.091 307 D CA -0.934 52.993 54.000 -0.120 0.000 0.840 307 D CB 1.684 42.457 40.800 -0.045 0.000 1.060 307 D HN 0.302 nan 8.370 nan 0.000 0.502 308 P HA 0.000 nan 4.420 nan 0.000 0.216 308 P CA 0.000 63.121 63.100 0.036 0.000 0.800 308 P CB 0.000 31.610 31.700 -0.150 0.000 0.726